diff --git a/tutorials/data/aims_optimisation.out b/tutorials/data/aims_optimisation.out new file mode 100644 index 0000000..8ad2286 --- /dev/null +++ b/tutorials/data/aims_optimisation.out @@ -0,0 +1,607608 @@ +------------------------------------------------------------ + Invoking FHI-aims ... + + When using FHI-aims, please cite the following reference: + + Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, + Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler, + 'Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals', + Computer Physics Communications 180, 2175-2196 (2009) + + In addition, many other developments in FHI-aims are likely important for + your particular application. A partial list of references is given at the end of + this file. Thank you for giving credit to the authors of these developments. + + For any questions about FHI-aims, please visit our slack channel at + + https://fhi-aims.slack.com + + and our main development and support site at + + https://aims-git.rz-berlin.mpg.de . + + The latter site, in particular, has a wiki to collect information, as well + as an issue tracker to log discussions, suggest improvements, and report issues + or bugs. https://aims-git.rz-berlin.mpg.de is also the main development site + of the project and all new and updated code versions can be obtained there. + Please send an email to aims-coordinators@fhi-berlin.mpg.de and we will add + you to these sites. They are for you and everyone is welcome there. + +------------------------------------------------------------ + + + + Date : 20240613, Time : 124311.417 + Time zero on CPU 1 : 0.714499000000000E+00 s. + Internal wall clock time zero : 487514591.417 s. + + FHI-aims created a unique identifier for this run for later identification + aims_uuid : 4D180AAC-6C5F-418E-AF28-7D0AC0E144C2 + + Build configuration of the current instance of FHI-aims + ------------------------------------------------------- + FHI-aims version : 210928 + Commit number : 2a5003793 + CMake host system : Linux-5.14.21-150400.24.46_12.0.70-cray_shasta_c + CMake version : 3.21.3 + Fortran compiler : /opt/cray/pe/craype/2.7.19/bin/ftn (GNU) version 11.2.0 + Fortran compiler flags: -O3 -ffree-line-length-none -fallow-argument-mismatch + C compiler : /opt/cray/pe/craype/2.7.19/bin/cc (GNU) version 11.2.0 + C compiler flags : -Ofast -ftree-vectorize -funroll-loops -ffast-math + ELPA2 kernel : AVX2 + Using MPI + Using 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. + in the first line of control.in . + ----------------------------------------------------------------------- + + # control.in written by ControlFile class of SAMPLE aimstools + # General Settings: + xc pbe + spin none + charge 0.0 + relativistic atomic_zora scalar + occupation_type gaussian 0.01 + k_grid 2 2 1 + + # Convergence Criteria: + sc_accuracy_etot 1e-06 + sc_accuracy_eev 1e-03 + sc_accuracy_rho 1e-05 + sc_accuracy_forces 1e-03 + sc_iter_limit 200 + + # Other Settings: + many_body_dispersion_nl + use_dipole_correction .true. + compensate_multipole_errors .true. + use_local_index .true. + load_balancing .true. + + + # Geometry Optimisation + relax_geometry trm 1e-02 + max_relaxation_steps 200 + + ################################################################################ + # + # FHI-aims code project + # Volker Blum, Fritz Haber Institute Berlin, 2009 + # + # Suggested "tight" defaults for C atom (to be pasted into control.in file) + # + ################################################################################ + species C + # global species definitions + nucleus 6 + mass 12.0107 + # + l_hartree 6 + # + cut_pot 4.0 2.0 1.0 + basis_dep_cutoff 1e-4 + # + radial_base 34 7.0 + radial_multiplier 2 + angular_grids specified + division 0.2187 50 + division 0.4416 110 + division 0.6335 194 + division 0.7727 302 + division 0.8772 434 + # division 0.9334 590 + # division 0.9924 770 + # division 1.0230 974 + # division 1.5020 1202 + # outer_grid 974 + outer_grid 434 + ################################################################################ + # + # Definition of "minimal" basis + # + ################################################################################ + # valence basis states + valence 2 s 2. + valence 2 p 2. + # ion occupancy + ion_occ 2 s 1. + ion_occ 2 p 1. + ################################################################################ + # + # Suggested additional basis functions. For production calculations, + # uncomment them one after another (the most important basis functions are + # listed first). + # + # Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A + # + ################################################################################ + # "First tier" - improvements: -1214.57 meV to -155.61 meV + hydro 2 p 1.7 + hydro 3 d 6 + hydro 2 s 4.9 + # "Second tier" - improvements: -67.75 meV to -5.23 meV + hydro 4 f 9.8 + hydro 3 p 5.2 + hydro 3 s 4.3 + hydro 5 g 14.4 + hydro 3 d 6.2 + # "Third tier" - improvements: -2.43 meV to -0.60 meV + # hydro 2 p 5.6 + # hydro 2 s 1.4 + # hydro 3 d 4.9 + # hydro 4 f 11.2 + # "Fourth tier" - improvements: -0.39 meV to -0.18 meV + # hydro 2 p 2.1 + # hydro 5 g 16.4 + # hydro 4 d 13.2 + # hydro 3 s 13.6 + # hydro 4 f 17.6 + # Further basis functions - improvements: -0.08 meV and below + # hydro 3 s 2 + # hydro 3 p 6 + # hydro 4 d 20 + ################################################################################ + # + # For methods that use the localized form of the "resolution of identity" for + # the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and + # hybrid density functional calculations, the highest accuracy can be obtained by + # uncommenting the line beginning with "for_aux" below, thus adding an extra g radial + # function to the construction of the product basis set for the expansion. + # See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6. + # + ################################################################################ + # + # for_aux hydro 5 g 6.0 + + ################################################################################ + # + # FHI-aims code project + # Volker Blum, Fritz Haber Institute Berlin, 2009 + # + # Suggested "tight" defaults for O atom (to be pasted into control.in file) + # + ################################################################################ + species O + # global species definitions + nucleus 8 + mass 15.9994 + # + l_hartree 6 + # + cut_pot 4.0 2.0 1.0 + basis_dep_cutoff 1e-4 + # + radial_base 36 7.0 + radial_multiplier 2 + angular_grids specified + division 0.1817 50 + division 0.3417 110 + division 0.4949 194 + division 0.6251 302 + division 0.8014 434 + # division 0.8507 590 + # division 0.8762 770 + # division 0.9023 974 + # division 1.2339 1202 + # outer_grid 974 + outer_grid 434 + ################################################################################ + # + # Definition of "minimal" basis + # + ################################################################################ + # valence basis states + valence 2 s 2. + valence 2 p 4. + # ion occupancy + ion_occ 2 s 1. + ion_occ 2 p 3. + ################################################################################ + # + # Suggested additional basis functions. For production calculations, + # uncomment them one after another (the most important basis functions are + # listed first). + # + # Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A + # + ################################################################################ + # "First tier" - improvements: -699.05 meV to -159.38 meV + hydro 2 p 1.8 + hydro 3 d 7.6 + hydro 3 s 6.4 + # "Second tier" - improvements: -49.91 meV to -5.39 meV + hydro 4 f 11.6 + hydro 3 p 6.2 + hydro 3 d 5.6 + hydro 5 g 17.6 + hydro 1 s 0.75 + # "Third tier" - improvements: -2.83 meV to -0.50 meV + # ionic 2 p auto + # hydro 4 f 10.8 + # hydro 4 d 4.7 + # hydro 2 s 6.8 + # "Fourth tier" - improvements: -0.40 meV to -0.12 meV + # hydro 3 p 5 + # hydro 3 s 3.3 + # hydro 5 g 15.6 + # hydro 4 f 17.6 + # hydro 4 d 14 + # Further basis functions - -0.08 meV and below + # hydro 3 s 2.1 + # hydro 4 d 11.6 + # hydro 3 p 16 + # hydro 2 s 17.2 + ################################################################################ + # + # For methods that use the localized form of the "resolution of identity" for + # the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and + # hybrid density functional calculations, the highest accuracy can be obtained by + # uncommenting the line beginning with "for_aux" below, thus adding an extra g radial + # function to the construction of the product basis set for the expansion. + # See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6. + # + ################################################################################ + # + # for_aux hydro 5 g 6.0 + + ################################################################################ + # + # FHI-aims code project + # Volker Blum, Fritz Haber Institute Berlin, 2010 + # + # Suggested "tight" defaults for Cu atom (to be pasted into control.in file) + # + ################################################################################ + species Cu + # + nucleus 29 + mass 63.546 + # + l_hartree 6 + # + cut_pot 4.0 2.0 1.0 + basis_dep_cutoff 1e-4 + # + radial_base 53 7.0 + radial_multiplier 2 + angular_grids specified + division 0.3478 50 + division 0.6638 110 + division 0.9718 194 + division 1.1992 302 + division 1.5920 434 + # division 1.8557 590 + # division 2.0466 770 + # division 2.0877 974 + # division 2.4589 1202 + outer_grid 434 + ################################################################################ + # + # Definition of "minimal" basis + # + ################################################################################ + # valence basis states + valence 4 s 1. + valence 3 p 6. + valence 3 d 10. + # ion occupancy + ion_occ 4 s 0. + ion_occ 3 p 6. + ion_occ 3 d 9. + ################################################################################ + # + # Suggested additional basis functions. For production calculations, + # uncomment them one after another (the most important basis functions are + # listed first). + # + # Constructed for dimers: 1.8, 2.2, 3.0, 4.0 Ang + # + ################################################################################ + # "First tier" - improvements: -211.42 meV to -9.17 meV + ionic 4 p auto + hydro 4 f 7.4 + hydro 3 s 2.6 + hydro 3 d 5 + hydro 5 g 10.4 + # "Second tier" - improvements: -2.49 meV to -1.08 meV + # hydro 4 p 5.8 + # hydro 3 d 2.7 + # hydro 6 h 15.2 + # hydro 5 s 10.8 + # hydro 4 f 16 + # "Third tier" - improvements: -0.50 meV to -0.21 meV + # hydro 4 d 6 + # hydro 3 p 2.4 + # hydro 4 f 6.4 + # hydro 3 s 6.8 + # hydro 5 g 11.2 + # "Fourth tier" - improvements: -0.13 meV to -0.05 meV + # hydro 4 p 7 + # hydro 4 s 4 + # hydro 6 h 14 + # hydro 4 d 8.6 + # hydro 5 f 15.2 + + + ----------------------------------------------------------------------- + Completed first pass over input file control.in . + ----------------------------------------------------------------------- + + + ----------------------------------------------------------------------- + Parsing geometry.in (first pass over file, find array dimensions only). + The contents of geometry.in will be repeated verbatim below + unless switched off by setting 'verbatim_writeout .false.' . + in the first line of geometry.in . + ----------------------------------------------------------------------- + + #======================================================= + # FHI-aims file: /home/lukas/Science/Projects/CO_on_Cu111_metal_apex/setup_metal_apex/slab/geometry.in + # Created using the Atomic Simulation Environment (ASE) + # Sat Feb 17 10:47:05 2024 + #======================================================= + lattice_vector 15.2579784099999998 0.0000000000000000 0.0000000000000000 + lattice_vector -7.6289892000000004 13.2137969099999992 0.0000000000000000 + lattice_vector -0.0000000000000000 -0.0000000000000000 106.9925222699999949 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4.1526957299999996 Cu + constrain_relaxation .true. + atom 7.6289892000000004 11.7455972600000003 2.0763478700000002 Cu + constrain_relaxation .true. + atom 6.3574909999999996 12.4796970799999993 10.3817393399999993 Cu + atom 6.3574909999999996 11.0114974300000004 6.2290435999999998 Cu + constrain_relaxation .true. + atom 7.6289892000000004 11.7455972600000003 8.3053914700000000 Cu + constrain_relaxation .true. + atom 6.3574909999999996 12.4796970799999993 16.6107829400000000 Cu + atom 6.3574909999999996 11.0114974300000004 12.4580871999999996 Cu + atom 7.6289892000000004 11.7455972600000003 14.5344350700000007 Cu + atom 6.3574909999999996 12.4796970799999993 22.8398265400000007 Cu + atom 6.3574909999999996 11.0114974300000004 18.6871307999999985 Cu + atom 7.6289892000000004 11.7455972600000003 20.7634786700000014 Cu + atom 6.3574909999999996 12.4796970799999993 29.0688701400000014 Cu + atom 6.3574909999999996 11.0114974300000004 24.9161744100000000 Cu + atom 7.6289892000000004 11.7455972600000003 26.9925222699999985 Cu + atom -0.0000000000000000 0.0000000000000000 30.6688701399999992 Cu + atom 0.0000000000000000 -0.0000000000000000 33.6042969199999987 O + atom -0.0000000000000000 0.0000000000000000 32.4688701399999992 C + + ----------------------------------------------------------------------- + Completed first pass over input file geometry.in . + ----------------------------------------------------------------------- + + + Basic array size parameters: + | Number of species : 3 + | Number of atoms : 507 + | Number of lattice vectors : 3 + | Max. basis fn. angular momentum : 4 + | Max. atomic/ionic basis occupied n: 4 + | Max. number of basis fn. types : 3 + | Max. radial fns per species/type : 8 + | Max. logarithmic grid size : 1406 + | Max. radial integration grid size : 107 + | Max. angular integration grid size: 434 + | Max. angular grid division number : 8 + | Radial grid for Hartree potential : 1406 + | Number of spin channels : 1 + +------------------------------------------------------------ + Reading file control.in. +------------------------------------------------------------ + XC: Using PBE gradient-corrected functionals. + Spin treatment: No spin polarisation. + Charge = 0.000000E+00: Neutral system requested explicitly. + Scalar relativistic treatment of kinetic energy: on-site free-atom approximation to ZORA. + Occupation type: Gaussian broadening, width = 0.100000E-01 eV. + Found k-point grid: 2 2 1 + Convergence accuracy of total energy: 0.1000E-05 + Convergence accuracy of sum of eigenvalues: 0.1000E-02 + Convergence accuracy of self-consistent charge density: 0.1000E-04 + Convergence accuracy of forces: 0.1000E-02 + Maximum number of s.-c. iterations : 200 + Using libMBD for calculating MBD and TS energies + Using dipole correction. + Charge integration errors on the 3D integration grid will be compensated + by explicit normalization and distribution of residual charges. + This choice is critical if you do DFPT calculations, since it is not yet + implemented in the DFPT routines (including friction and magnetic_response). + Storing only matrices local to each thread. + Using load balancing for integrations. + Geometry relaxation: Modified BFGS - TRM (trust radius method) for lattice optimization. + Convergence accuracy for geometry relaxation: Maximum force < 0.100000E-01 eV/A. + Maximum steps for geometry relaxation: 200 + + Reading configuration options for species C . + | Found nuclear charge : 6.0000 + | Found atomic mass : 12.010700000000000 amu + | Found l_max for Hartree potential : 6 + | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000 + | Threshold for basis-dependent cutoff potential is 0.100000E-03 + | Found data for basic radial integration grid : 34 points, outermost radius = 7.000 A + | Found multiplier for basic radial grid : 2 + | Found angular grid specification: user-specified. + | Specified grid contains 6 separate shells. + | Check grid settings after all constraints further below. + | Found free-atom valence shell : 2 s 2.000 + | Found free-atom valence shell : 2 p 2.000 + | Found free-ion valence shell : 2 s 1.000 + | Found free-ion valence shell : 2 p 1.000 + | Found hydrogenic basis function : 2 p 1.700 + | Found hydrogenic basis function : 3 d 6.000 + | Found hydrogenic basis function : 2 s 4.900 + | Found hydrogenic basis function : 4 f 9.800 + | Found hydrogenic basis function : 3 p 5.200 + | Found hydrogenic basis function : 3 s 4.300 + | Found hydrogenic basis function : 5 g 14.400 + | Found hydrogenic basis function : 3 d 6.200 + Species C : Missing cutoff potential type. + Defaulting to exp(1/x)/(1-x)^2 type cutoff potential. + Species C : No 'logarithmic' tag. Using default grid for free atom: + | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01 + Species C : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified. + Using default value basis_acc = 0.1000000E-03. + Species C : Using default innermost maximum threshold i_radial= 2 for radial functions. + Species C : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA. + Species C : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 69 grid points. + + Reading configuration options for species O . + | Found nuclear charge : 8.0000 + | Found atomic mass : 15.999400000000000 amu + | Found l_max for Hartree potential : 6 + | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000 + | Threshold for basis-dependent cutoff potential is 0.100000E-03 + | Found data for basic radial integration grid : 36 points, outermost radius = 7.000 A + | Found multiplier for basic radial grid : 2 + | Found angular grid specification: user-specified. + | Specified grid contains 6 separate shells. + | Check grid settings after all constraints further below. + | Found free-atom valence shell : 2 s 2.000 + | Found free-atom valence shell : 2 p 4.000 + | Found free-ion valence shell : 2 s 1.000 + | Found free-ion valence shell : 2 p 3.000 + | Found hydrogenic basis function : 2 p 1.800 + | Found hydrogenic basis function : 3 d 7.600 + | Found hydrogenic basis function : 3 s 6.400 + | Found hydrogenic basis function : 4 f 11.600 + | Found hydrogenic basis function : 3 p 6.200 + | Found hydrogenic basis function : 3 d 5.600 + | Found hydrogenic basis function : 5 g 17.600 + | Found hydrogenic basis function : 1 s 0.750 + Species O : Missing cutoff potential type. + Defaulting to exp(1/x)/(1-x)^2 type cutoff potential. + Species O : No 'logarithmic' tag. Using default grid for free atom: + | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01 + Species O : On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified. + Using default value basis_acc = 0.1000000E-03. + Species O : Using default innermost maximum threshold i_radial= 2 for radial functions. + Species O : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA. + Species O : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 73 grid points. + + Reading configuration options for species Cu . + | Found nuclear charge : 29.0000 + | Found atomic mass : 63.545999999999999 amu + | Found l_max for Hartree potential : 6 + | Found cutoff potl. onset [A], width [A], scale factor : 4.00000 2.00000 1.00000 + | Threshold for basis-dependent cutoff potential is 0.100000E-03 + | Found data for basic radial integration grid : 53 points, outermost radius = 7.000 A + | Found multiplier for basic radial grid : 2 + | Found angular grid specification: user-specified. + | Specified grid contains 6 separate shells. + | Check grid settings after all constraints further below. + | Found free-atom valence shell : 4 s 1.000 + | Found free-atom valence shell : 3 p 6.000 + | Found free-atom valence shell : 3 d 10.000 + | Found free-ion valence shell : 4 s 0.000 + | Found free-ion valence shell : 3 p 6.000 + | Found free-ion valence shell : 3 d 9.000 + | Found ionic basis function : 4 p , default cutoff radius. + | Found hydrogenic basis function : 4 f 7.400 + | Found hydrogenic basis function : 3 s 2.600 + | Found hydrogenic basis function : 3 d 5.000 + | Found hydrogenic basis function : 5 g 10.400 + Species Cu : Missing cutoff potential type. + Defaulting to exp(1/x)/(1-x)^2 type cutoff potential. + Species Cu: No 'logarithmic' tag. Using default grid for free atom: + | Default logarithmic grid data [bohr] : 0.1000E-03 0.1000E+03 0.1012E+01 + | Will include ionic basis functions of 2.0-fold positive Cu ion. + Species Cu: On-site basis accuracy parameter (for Gram-Schmidt orthonormalisation) not specified. + Using default value basis_acc = 0.1000000E-03. + Species Cu : Using default innermost maximum threshold i_radial= 2 for radial functions. + Species Cu : Default cutoff onset for free atom density etc. : 0.40000000E+01 AA. + Species Cu : Basic radial grid will be enhanced according to radial_multiplier = 2, to contain 107 grid points. + + Finished reading input file 'control.in'. + +------------------------------------------------------------ + + +------------------------------------------------------------ + Reading geometry description geometry.in. +------------------------------------------------------------ + Found relaxation constraint for atom 1: All coordinates fixed. + Found relaxation constraint for atom 2: All coordinates fixed. + Found relaxation constraint for atom 4: All coordinates fixed. + Found relaxation constraint for atom 5: All coordinates fixed. + Found relaxation constraint for atom 15: All coordinates fixed. + Found relaxation constraint for atom 16: All coordinates fixed. + Found relaxation constraint for atom 18: All coordinates fixed. + Found relaxation constraint for atom 19: All coordinates fixed. + Found relaxation constraint for atom 29: All coordinates fixed. + Found relaxation constraint for atom 30: All coordinates fixed. + Found relaxation constraint for atom 32: All coordinates fixed. + Found relaxation constraint for atom 33: All coordinates fixed. + Found relaxation constraint for atom 43: All coordinates fixed. + Found relaxation constraint for atom 44: All coordinates fixed. + Found relaxation constraint for atom 46: All coordinates fixed. + Found relaxation constraint for atom 47: All coordinates fixed. + Found relaxation constraint for atom 57: All coordinates fixed. + Found relaxation constraint for atom 58: All coordinates fixed. + Found relaxation constraint for atom 60: All coordinates fixed. + Found relaxation constraint for atom 61: All coordinates fixed. + Found relaxation constraint for atom 71: All coordinates fixed. + Found relaxation constraint for atom 72: All coordinates fixed. + Found relaxation constraint for atom 74: All coordinates fixed. + Found relaxation constraint for atom 75: All coordinates fixed. + Found relaxation constraint for atom 85: All coordinates fixed. + Found relaxation constraint for atom 86: All coordinates fixed. + Found relaxation constraint for atom 88: All coordinates fixed. + Found relaxation constraint for atom 89: All coordinates fixed. + Found relaxation constraint for atom 99: All coordinates fixed. + Found relaxation constraint for atom 100: All coordinates fixed. + Found relaxation constraint for atom 102: All coordinates fixed. + Found relaxation constraint for atom 103: All coordinates fixed. + Found relaxation constraint for atom 113: All coordinates fixed. + Found relaxation constraint for atom 114: All coordinates fixed. + Found relaxation constraint for atom 116: All coordinates fixed. + Found relaxation constraint for atom 117: All coordinates fixed. + Found relaxation constraint for atom 127: All coordinates fixed. + Found relaxation constraint for atom 128: All coordinates fixed. + Found relaxation constraint for atom 130: All coordinates fixed. + Found relaxation constraint for atom 131: All coordinates fixed. + Found relaxation constraint for atom 141: All coordinates fixed. + Found relaxation constraint for atom 142: All coordinates fixed. + Found relaxation constraint for atom 144: All coordinates fixed. + Found relaxation constraint for atom 145: All coordinates fixed. + Found relaxation constraint for atom 155: All coordinates fixed. + Found relaxation constraint for atom 156: All coordinates fixed. + Found relaxation constraint for atom 158: All coordinates fixed. + Found relaxation constraint for atom 159: All coordinates fixed. + Found relaxation constraint for atom 169: All coordinates fixed. + Found relaxation constraint for atom 170: All coordinates fixed. + Found relaxation constraint for atom 172: All coordinates fixed. + Found relaxation constraint for atom 173: All coordinates fixed. + Found relaxation constraint for atom 183: All coordinates fixed. + Found relaxation constraint for atom 184: All coordinates fixed. + Found relaxation constraint for atom 186: All coordinates fixed. + Found relaxation constraint for atom 187: All coordinates fixed. + Found relaxation constraint for atom 197: All coordinates fixed. + Found relaxation constraint for atom 198: All coordinates fixed. + Found relaxation constraint for atom 200: All coordinates fixed. + Found relaxation constraint for atom 201: All coordinates fixed. + Found relaxation constraint for atom 211: All coordinates fixed. + Found relaxation constraint for atom 212: All coordinates fixed. + Found relaxation constraint for atom 214: All coordinates fixed. + Found relaxation constraint for atom 215: All coordinates fixed. + Found relaxation constraint for atom 225: All coordinates fixed. + Found relaxation constraint for atom 226: All coordinates fixed. + Found relaxation constraint for atom 228: All coordinates fixed. + Found relaxation constraint for atom 229: All coordinates fixed. + Found relaxation constraint for atom 239: All coordinates fixed. + Found relaxation constraint for atom 240: All coordinates fixed. + Found relaxation constraint for atom 242: All coordinates fixed. + Found relaxation constraint for atom 243: All coordinates fixed. + Found relaxation constraint for atom 253: All coordinates fixed. + Found relaxation constraint for atom 254: All coordinates fixed. + Found relaxation constraint for atom 256: All coordinates fixed. + Found relaxation constraint for atom 257: All coordinates fixed. + Found relaxation constraint for atom 267: All coordinates fixed. + Found relaxation constraint for atom 268: All coordinates fixed. + Found relaxation constraint for atom 270: All coordinates fixed. + Found relaxation constraint for atom 271: All coordinates fixed. + Found relaxation constraint for atom 281: All coordinates fixed. + Found relaxation constraint for atom 282: All coordinates fixed. + Found relaxation constraint for atom 284: All coordinates fixed. + Found relaxation constraint for atom 285: All coordinates fixed. + Found relaxation constraint for atom 295: All coordinates fixed. + Found relaxation constraint for atom 296: All coordinates fixed. + Found relaxation constraint for atom 298: All coordinates fixed. + Found relaxation constraint for atom 299: All coordinates fixed. + Found relaxation constraint for atom 309: All coordinates fixed. + Found relaxation constraint for atom 310: All coordinates fixed. + Found relaxation constraint for atom 312: All coordinates fixed. + Found relaxation constraint for atom 313: All coordinates fixed. + Found relaxation constraint for atom 323: All coordinates fixed. + Found relaxation constraint for atom 324: All coordinates fixed. + Found relaxation constraint for atom 326: All coordinates fixed. + Found relaxation constraint for atom 327: All coordinates fixed. + Found relaxation constraint for atom 337: All coordinates fixed. + Found relaxation constraint for atom 338: All coordinates fixed. + Found relaxation constraint for atom 340: All coordinates fixed. + Found relaxation constraint for atom 341: All coordinates fixed. + Found relaxation constraint for atom 351: All coordinates fixed. + Found relaxation constraint for atom 352: All coordinates fixed. + Found relaxation constraint for atom 354: All coordinates fixed. + Found relaxation constraint for atom 355: All coordinates fixed. + Found relaxation constraint for atom 365: All coordinates fixed. + Found relaxation constraint for atom 366: All coordinates fixed. + Found relaxation constraint for atom 368: All coordinates fixed. + Found relaxation constraint for atom 369: All coordinates fixed. + Found relaxation constraint for atom 379: All coordinates fixed. + Found relaxation constraint for atom 380: All coordinates fixed. + Found relaxation constraint for atom 382: All coordinates fixed. + Found relaxation constraint for atom 383: All coordinates fixed. + Found relaxation constraint for atom 393: All coordinates fixed. + Found relaxation constraint for atom 394: All coordinates fixed. + Found relaxation constraint for atom 396: All coordinates fixed. + Found relaxation constraint for atom 397: All coordinates fixed. + Found relaxation constraint for atom 407: All coordinates fixed. + Found relaxation constraint for atom 408: All coordinates fixed. + Found relaxation constraint for atom 410: All coordinates fixed. + Found relaxation constraint for atom 411: All coordinates fixed. + Found relaxation constraint for atom 421: All coordinates fixed. + Found relaxation constraint for atom 422: All coordinates fixed. + Found relaxation constraint for atom 424: All coordinates fixed. + Found relaxation constraint for atom 425: All coordinates fixed. + Found relaxation constraint for atom 435: All coordinates fixed. + Found relaxation constraint for atom 436: All coordinates fixed. + Found relaxation constraint for atom 438: All coordinates fixed. + Found relaxation constraint for atom 439: All coordinates fixed. + Found relaxation constraint for atom 449: All coordinates fixed. + Found relaxation constraint for atom 450: All coordinates fixed. + Found relaxation constraint for atom 452: All coordinates fixed. + Found relaxation constraint for atom 453: All coordinates fixed. + Found relaxation constraint for atom 463: All coordinates fixed. + Found relaxation constraint for atom 464: All coordinates fixed. + Found relaxation constraint for atom 466: All coordinates fixed. + Found relaxation constraint for atom 467: All coordinates fixed. + Found relaxation constraint for atom 477: All coordinates fixed. + Found relaxation constraint for atom 478: All coordinates fixed. + Found relaxation constraint for atom 480: All coordinates fixed. + Found relaxation constraint for atom 481: All coordinates fixed. + Found relaxation constraint for atom 491: All coordinates fixed. + Found relaxation constraint for atom 492: All coordinates fixed. + Found relaxation constraint for atom 494: All coordinates fixed. + Found relaxation constraint for atom 495: All coordinates fixed. + | The smallest distance between any two atoms is 1.13542678 AA. + | The first atom of this pair is atom number 506 . + | The second atom of this pair is atom number 507 . + | Wigner-Seitz cell of the first atom image 0 0 0 . + | (The Wigner-Seitz cell of the second atom is 0 0 0 by definition.) + + Symmetry information by spglib: + | Precision set to 0.1E-04 + | Number of Operations : 6 + | Space group : 156 + | International : P3m1 + | Schoenflies : C3v^1 + Input structure read successfully. + The structure contains 507 atoms, and a total of 14659.000 electrons. + + Input geometry: + | Unit cell: + | 15.25797841 0.00000000 0.00000000 + | -7.62898920 13.21379691 0.00000000 + | -0.00000000 -0.00000000 106.99252227 + | Atomic structure: + | Atom x [A] y [A] z [A] + | 1: Species Cu 0.00000000 1.46819966 4.15269573 + | 2: Species Cu 1.27149820 0.73409983 2.07634787 + | 3: Species Cu -0.00000000 1.46819966 10.38173934 + | 4: Species Cu -0.00000000 -0.00000000 6.22904360 + | 5: Species Cu 1.27149820 0.73409983 8.30539147 + | 6: Species Cu -0.00000000 1.46819966 16.61078294 + | 7: Species Cu -0.00000000 -0.00000000 12.45808720 + | 8: Species Cu 1.27149820 0.73409983 14.53443507 + | 9: Species Cu -0.00000000 1.46819966 22.83982654 + | 10: Species Cu -0.00000000 -0.00000000 18.68713080 + | 11: Species Cu 1.27149820 0.73409983 20.76347867 + | 12: Species Cu -0.00000000 1.46819966 29.06887014 + | 13: Species Cu -0.00000000 -0.00000000 24.91617441 + | 14: Species Cu 1.27149820 0.73409983 26.99252227 + | 15: Species Cu -1.27149820 3.67049914 4.15269573 + | 16: Species Cu 0.00000000 2.93639931 2.07634787 + | 17: Species Cu -1.27149820 3.67049914 10.38173934 + | 18: Species Cu -1.27149820 2.20229949 6.22904360 + | 19: Species Cu -0.00000000 2.93639931 8.30539147 + | 20: Species Cu -1.27149820 3.67049914 16.61078294 + | 21: Species Cu -1.27149820 2.20229949 12.45808720 + | 22: Species Cu -0.00000000 2.93639931 14.53443507 + | 23: Species Cu -1.27149820 3.67049914 22.83982654 + | 24: Species Cu -1.27149820 2.20229949 18.68713080 + | 25: Species Cu -0.00000000 2.93639931 20.76347867 + | 26: Species Cu -1.27149820 3.67049914 29.06887014 + | 27: Species Cu -1.27149820 2.20229949 24.91617441 + | 28: Species Cu -0.00000000 2.93639931 26.99252227 + | 29: Species Cu -2.54299640 5.87279863 4.15269573 + | 30: Species Cu -1.27149820 5.13869880 2.07634787 + | 31: Species Cu -2.54299640 5.87279863 10.38173934 + | 32: Species Cu -2.54299640 4.40459897 6.22904360 + | 33: Species Cu -1.27149820 5.13869880 8.30539147 + | 34: Species Cu -2.54299640 5.87279863 16.61078294 + | 35: Species Cu -2.54299640 4.40459897 12.45808720 + | 36: Species Cu -1.27149820 5.13869880 14.53443507 + | 37: Species Cu -2.54299640 5.87279863 22.83982654 + | 38: Species Cu -2.54299640 4.40459897 18.68713080 + | 39: Species Cu -1.27149820 5.13869880 20.76347867 + | 40: Species Cu -2.54299640 5.87279863 29.06887014 + | 41: Species Cu -2.54299640 4.40459897 24.91617441 + | 42: Species Cu -1.27149820 5.13869880 26.99252227 + | 43: Species Cu -3.81449460 8.07509811 4.15269573 + | 44: Species Cu -2.54299640 7.34099828 2.07634787 + | 45: Species Cu -3.81449460 8.07509811 10.38173934 + | 46: Species Cu -3.81449460 6.60689846 6.22904360 + | 47: Species Cu -2.54299640 7.34099828 8.30539147 + | 48: Species Cu -3.81449460 8.07509811 16.61078294 + | 49: Species Cu -3.81449460 6.60689846 12.45808720 + | 50: Species Cu -2.54299640 7.34099828 14.53443507 + | 51: Species Cu -3.81449460 8.07509811 22.83982654 + | 52: Species Cu -3.81449460 6.60689846 18.68713080 + | 53: Species Cu -2.54299640 7.34099828 20.76347867 + | 54: Species Cu -3.81449460 8.07509811 29.06887014 + | 55: Species Cu -3.81449460 6.60689846 24.91617441 + | 56: Species Cu -2.54299640 7.34099828 26.99252227 + | 57: Species Cu -5.08599280 10.27739760 4.15269573 + | 58: Species Cu -3.81449460 9.54329777 2.07634787 + | 59: Species Cu -5.08599280 10.27739760 10.38173934 + | 60: Species Cu -5.08599280 8.80919794 6.22904360 + | 61: Species Cu -3.81449460 9.54329777 8.30539147 + | 62: Species Cu -5.08599280 10.27739760 16.61078294 + | 63: Species Cu -5.08599280 8.80919794 12.45808720 + | 64: Species Cu -3.81449460 9.54329777 14.53443507 + | 65: Species Cu -5.08599280 10.27739760 22.83982654 + | 66: Species Cu -5.08599280 8.80919794 18.68713080 + | 67: Species Cu -3.81449460 9.54329777 20.76347867 + | 68: Species Cu -5.08599280 10.27739760 29.06887014 + | 69: Species Cu -5.08599280 8.80919794 24.91617441 + | 70: Species Cu -3.81449460 9.54329777 26.99252227 + | 71: Species Cu -6.35749100 12.47969708 4.15269573 + | 72: Species Cu -5.08599280 11.74559726 2.07634787 + | 73: Species Cu -6.35749100 12.47969708 10.38173934 + | 74: Species Cu -6.35749100 11.01149743 6.22904360 + | 75: Species Cu -5.08599280 11.74559726 8.30539147 + | 76: Species Cu -6.35749100 12.47969708 16.61078294 + | 77: Species Cu -6.35749100 11.01149743 12.45808720 + | 78: Species Cu -5.08599280 11.74559726 14.53443507 + | 79: Species Cu -6.35749100 12.47969708 22.83982654 + | 80: Species Cu -6.35749100 11.01149743 18.68713080 + | 81: Species Cu -5.08599280 11.74559726 20.76347867 + | 82: Species Cu -6.35749100 12.47969708 29.06887014 + | 83: Species Cu -6.35749100 11.01149743 24.91617441 + | 84: Species Cu -5.08599280 11.74559726 26.99252227 + | 85: Species Cu 2.54299640 1.46819966 4.15269573 + | 86: Species Cu 3.81449460 0.73409983 2.07634787 + | 87: Species Cu 2.54299640 1.46819966 10.38173934 + | 88: Species Cu 2.54299640 -0.00000000 6.22904360 + | 89: Species Cu 3.81449460 0.73409983 8.30539147 + | 90: Species Cu 2.54299640 1.46819966 16.61078294 + | 91: Species Cu 2.54299640 -0.00000000 12.45808720 + | 92: Species Cu 3.81449460 0.73409983 14.53443507 + | 93: Species Cu 2.54299640 1.46819966 22.83982654 + | 94: Species Cu 2.54299640 -0.00000000 18.68713080 + | 95: Species Cu 3.81449460 0.73409983 20.76347867 + | 96: Species Cu 2.54299640 1.46819966 29.06887014 + | 97: Species Cu 2.54299640 -0.00000000 24.91617441 + | 98: Species Cu 3.81449460 0.73409983 26.99252227 + | 99: Species Cu 1.27149820 3.67049914 4.15269573 + | 100: Species Cu 2.54299640 2.93639931 2.07634787 + | 101: Species Cu 1.27149820 3.67049914 10.38173934 + | 102: Species Cu 1.27149820 2.20229949 6.22904360 + | 103: Species Cu 2.54299640 2.93639931 8.30539147 + | 104: Species Cu 1.27149820 3.67049914 16.61078294 + | 105: Species Cu 1.27149820 2.20229949 12.45808720 + | 106: Species Cu 2.54299640 2.93639931 14.53443507 + | 107: Species Cu 1.27149820 3.67049914 22.83982654 + | 108: Species Cu 1.27149820 2.20229949 18.68713080 + | 109: Species Cu 2.54299640 2.93639931 20.76347867 + | 110: Species Cu 1.27149820 3.67049914 29.06887014 + | 111: Species Cu 1.27149820 2.20229949 24.91617441 + | 112: Species Cu 2.54299640 2.93639931 26.99252227 + | 113: Species Cu 0.00000000 5.87279863 4.15269573 + | 114: Species Cu 1.27149820 5.13869880 2.07634787 + | 115: Species Cu -0.00000000 5.87279863 10.38173934 + | 116: Species Cu -0.00000000 4.40459897 6.22904360 + | 117: Species Cu 1.27149820 5.13869880 8.30539147 + | 118: Species Cu -0.00000000 5.87279863 16.61078294 + | 119: Species Cu -0.00000000 4.40459897 12.45808720 + | 120: Species Cu 1.27149820 5.13869880 14.53443507 + | 121: Species Cu -0.00000000 5.87279863 22.83982654 + | 122: Species Cu -0.00000000 4.40459897 18.68713080 + | 123: Species Cu 1.27149820 5.13869880 20.76347867 + | 124: Species Cu -0.00000000 5.87279863 29.06887014 + | 125: Species Cu -0.00000000 4.40459897 24.91617441 + | 126: Species Cu 1.27149820 5.13869880 26.99252227 + | 127: Species Cu -1.27149820 8.07509811 4.15269573 + | 128: Species Cu 0.00000000 7.34099828 2.07634787 + | 129: Species Cu -1.27149820 8.07509811 10.38173934 + | 130: Species Cu -1.27149820 6.60689846 6.22904360 + | 131: Species Cu -0.00000000 7.34099828 8.30539147 + | 132: Species Cu -1.27149820 8.07509811 16.61078294 + | 133: Species Cu -1.27149820 6.60689846 12.45808720 + | 134: Species Cu -0.00000000 7.34099828 14.53443507 + | 135: Species Cu -1.27149820 8.07509811 22.83982654 + | 136: Species Cu -1.27149820 6.60689846 18.68713080 + | 137: Species Cu -0.00000000 7.34099828 20.76347867 + | 138: Species Cu -1.27149820 8.07509811 29.06887014 + | 139: Species Cu -1.27149820 6.60689846 24.91617441 + | 140: Species Cu -0.00000000 7.34099828 26.99252227 + | 141: Species Cu -2.54299640 10.27739760 4.15269573 + | 142: Species Cu -1.27149820 9.54329777 2.07634787 + | 143: Species Cu -2.54299640 10.27739760 10.38173934 + | 144: Species Cu -2.54299640 8.80919794 6.22904360 + | 145: Species Cu -1.27149820 9.54329777 8.30539147 + | 146: Species Cu -2.54299640 10.27739760 16.61078294 + | 147: Species Cu -2.54299640 8.80919794 12.45808720 + | 148: Species Cu -1.27149820 9.54329777 14.53443507 + | 149: Species Cu -2.54299640 10.27739760 22.83982654 + | 150: Species Cu -2.54299640 8.80919794 18.68713080 + | 151: Species Cu -1.27149820 9.54329777 20.76347867 + | 152: Species Cu -2.54299640 10.27739760 29.06887014 + | 153: Species Cu -2.54299640 8.80919794 24.91617441 + | 154: Species Cu -1.27149820 9.54329777 26.99252227 + | 155: Species Cu -3.81449460 12.47969708 4.15269573 + | 156: Species Cu -2.54299640 11.74559726 2.07634787 + | 157: Species Cu -3.81449460 12.47969708 10.38173934 + | 158: Species Cu -3.81449460 11.01149743 6.22904360 + | 159: Species Cu -2.54299640 11.74559726 8.30539147 + | 160: Species Cu -3.81449460 12.47969708 16.61078294 + | 161: Species Cu 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492: Species Cu 7.62898920 11.74559726 2.07634787 + | 493: Species Cu 6.35749100 12.47969708 10.38173934 + | 494: Species Cu 6.35749100 11.01149743 6.22904360 + | 495: Species Cu 7.62898920 11.74559726 8.30539147 + | 496: Species Cu 6.35749100 12.47969708 16.61078294 + | 497: Species Cu 6.35749100 11.01149743 12.45808720 + | 498: Species Cu 7.62898920 11.74559726 14.53443507 + | 499: Species Cu 6.35749100 12.47969708 22.83982654 + | 500: Species Cu 6.35749100 11.01149743 18.68713080 + | 501: Species Cu 7.62898920 11.74559726 20.76347867 + | 502: Species Cu 6.35749100 12.47969708 29.06887014 + | 503: Species Cu 6.35749100 11.01149743 24.91617441 + | 504: Species Cu 7.62898920 11.74559726 26.99252227 + | 505: Species Cu -0.00000000 0.00000000 30.66887014 + | 506: Species O 0.00000000 -0.00000000 33.60429692 + | 507: Species C -0.00000000 0.00000000 32.46887014 + + Lattice parameters for 3D lattice (in Angstroms) : 15.257978 15.257978 106.992522 + Angle(s) between unit vectors (in degrees) : 90.000000 90.000000 120.000000 + + + Quantities derived from the lattice vectors: + | Reciprocal lattice vector 1: 0.411797 0.237751 0.000000 + | Reciprocal lattice vector 2: 0.000000 0.475502 0.000000 + | Reciprocal lattice vector 3: 0.000000 0.000000 0.058725 + | Unit cell volume : 0.215714E+05 A^3 + + Fractional coordinates: + L1 L2 L3 + atom_frac 0.05555556 0.11111111 0.03881295 Cu + atom_frac 0.11111111 0.05555556 0.01940648 Cu + atom_frac 0.05555556 0.11111111 0.09703238 Cu + atom_frac 0.00000000 0.00000000 0.05821943 Cu + atom_frac 0.11111111 0.05555556 0.07762591 Cu + atom_frac 0.05555556 0.11111111 0.15525181 Cu + atom_frac 0.00000000 0.00000000 0.11643886 Cu + atom_frac 0.11111111 0.05555556 0.13584534 Cu + atom_frac 0.05555556 0.11111111 0.21347124 Cu + atom_frac 0.00000000 0.00000000 0.17465829 Cu + atom_frac 0.11111111 0.05555556 0.19406476 Cu + atom_frac 0.05555556 0.11111111 0.27169067 Cu + atom_frac 0.00000000 0.00000000 0.23287772 Cu + atom_frac 0.11111111 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0.50000000 0.33333333 0.05821943 Cu + atom_frac 0.61111111 0.38888889 0.07762591 Cu + atom_frac 0.55555556 0.44444444 0.15525181 Cu + atom_frac 0.50000000 0.33333333 0.11643886 Cu + atom_frac 0.61111111 0.38888889 0.13584534 Cu + atom_frac 0.55555556 0.44444444 0.21347124 Cu + atom_frac 0.50000000 0.33333333 0.17465829 Cu + atom_frac 0.61111111 0.38888889 0.19406476 Cu + atom_frac 0.55555556 0.44444444 0.27169067 Cu + atom_frac 0.50000000 0.33333333 0.23287772 Cu + atom_frac 0.61111111 0.38888889 0.25228419 Cu + atom_frac 0.55555556 0.61111111 0.03881295 Cu + atom_frac 0.61111111 0.55555556 0.01940648 Cu + atom_frac 0.55555556 0.61111111 0.09703238 Cu + atom_frac 0.50000000 0.50000000 0.05821943 Cu + atom_frac 0.61111111 0.55555556 0.07762591 Cu + atom_frac 0.55555556 0.61111111 0.15525181 Cu + atom_frac 0.50000000 0.50000000 0.11643886 Cu + atom_frac 0.61111111 0.55555556 0.13584534 Cu + atom_frac 0.55555556 0.61111111 0.21347124 Cu + atom_frac 0.50000000 0.50000000 0.17465829 Cu + atom_frac 0.61111111 0.55555556 0.19406476 Cu + atom_frac 0.55555556 0.61111111 0.27169067 Cu + atom_frac 0.50000000 0.50000000 0.23287772 Cu + atom_frac 0.61111111 0.55555556 0.25228419 Cu + atom_frac 0.55555556 0.77777778 0.03881295 Cu + atom_frac 0.61111111 0.72222222 0.01940648 Cu + atom_frac 0.55555556 0.77777778 0.09703238 Cu + atom_frac 0.50000000 0.66666667 0.05821943 Cu + atom_frac 0.61111111 0.72222222 0.07762591 Cu + atom_frac 0.55555556 0.77777778 0.15525181 Cu + atom_frac 0.50000000 0.66666667 0.11643886 Cu + atom_frac 0.61111111 0.72222222 0.13584534 Cu + atom_frac 0.55555556 0.77777778 0.21347124 Cu + atom_frac 0.50000000 0.66666667 0.17465829 Cu + atom_frac 0.61111111 0.72222222 0.19406476 Cu + atom_frac 0.55555556 0.77777778 0.27169067 Cu + atom_frac 0.50000000 0.66666667 0.23287772 Cu + atom_frac 0.61111111 0.72222222 0.25228419 Cu + atom_frac 0.55555556 0.94444444 0.03881295 Cu + atom_frac 0.61111111 0.88888889 0.01940648 Cu + atom_frac 0.55555556 0.94444444 0.09703238 Cu + atom_frac 0.50000000 0.83333333 0.05821943 Cu + atom_frac 0.61111111 0.88888889 0.07762591 Cu + atom_frac 0.55555556 0.94444444 0.15525181 Cu + atom_frac 0.50000000 0.83333333 0.11643886 Cu + atom_frac 0.61111111 0.88888889 0.13584534 Cu + atom_frac 0.55555556 0.94444444 0.21347124 Cu + atom_frac 0.50000000 0.83333333 0.17465829 Cu + atom_frac 0.61111111 0.88888889 0.19406476 Cu + atom_frac 0.55555556 0.94444444 0.27169067 Cu + atom_frac 0.50000000 0.83333333 0.23287772 Cu + atom_frac 0.61111111 0.88888889 0.25228419 Cu + atom_frac 0.72222222 0.11111111 0.03881295 Cu + atom_frac 0.77777778 0.05555556 0.01940648 Cu + atom_frac 0.72222222 0.11111111 0.09703238 Cu + atom_frac 0.66666667 0.00000000 0.05821943 Cu + atom_frac 0.77777778 0.05555556 0.07762591 Cu + atom_frac 0.72222222 0.11111111 0.15525181 Cu + atom_frac 0.66666667 0.00000000 0.11643886 Cu + atom_frac 0.77777778 0.05555556 0.13584534 Cu + atom_frac 0.72222222 0.11111111 0.21347124 Cu + atom_frac 0.66666667 0.00000000 0.17465829 Cu + atom_frac 0.77777778 0.05555556 0.19406476 Cu + atom_frac 0.72222222 0.11111111 0.27169067 Cu + atom_frac 0.66666667 0.00000000 0.23287772 Cu + atom_frac 0.77777778 0.05555556 0.25228419 Cu + atom_frac 0.72222222 0.27777778 0.03881295 Cu + atom_frac 0.77777778 0.22222222 0.01940648 Cu + atom_frac 0.72222222 0.27777778 0.09703238 Cu + atom_frac 0.66666667 0.16666667 0.05821943 Cu + atom_frac 0.77777778 0.22222222 0.07762591 Cu + atom_frac 0.72222222 0.27777778 0.15525181 Cu + atom_frac 0.66666667 0.16666667 0.11643886 Cu + atom_frac 0.77777778 0.22222222 0.13584534 Cu + atom_frac 0.72222222 0.27777778 0.21347124 Cu + atom_frac 0.66666667 0.16666667 0.17465829 Cu + atom_frac 0.77777778 0.22222222 0.19406476 Cu + atom_frac 0.72222222 0.27777778 0.27169067 Cu + atom_frac 0.66666667 0.16666667 0.23287772 Cu + atom_frac 0.77777778 0.22222222 0.25228419 Cu + atom_frac 0.72222222 0.44444444 0.03881295 Cu + atom_frac 0.77777778 0.38888889 0.01940648 Cu + atom_frac 0.72222222 0.44444444 0.09703238 Cu + atom_frac 0.66666667 0.33333333 0.05821943 Cu + atom_frac 0.77777778 0.38888889 0.07762591 Cu + atom_frac 0.72222222 0.44444444 0.15525181 Cu + atom_frac 0.66666667 0.33333333 0.11643886 Cu + atom_frac 0.77777778 0.38888889 0.13584534 Cu + atom_frac 0.72222222 0.44444444 0.21347124 Cu + atom_frac 0.66666667 0.33333333 0.17465829 Cu + atom_frac 0.77777778 0.38888889 0.19406476 Cu + atom_frac 0.72222222 0.44444444 0.27169067 Cu + atom_frac 0.66666667 0.33333333 0.23287772 Cu + atom_frac 0.77777778 0.38888889 0.25228419 Cu + atom_frac 0.72222222 0.61111111 0.03881295 Cu + atom_frac 0.77777778 0.55555556 0.01940648 Cu + atom_frac 0.72222222 0.61111111 0.09703238 Cu + atom_frac 0.66666667 0.50000000 0.05821943 Cu + atom_frac 0.77777778 0.55555556 0.07762591 Cu + atom_frac 0.72222222 0.61111111 0.15525181 Cu + atom_frac 0.66666667 0.50000000 0.11643886 Cu + atom_frac 0.77777778 0.55555556 0.13584534 Cu + atom_frac 0.72222222 0.61111111 0.21347124 Cu + atom_frac 0.66666667 0.50000000 0.17465829 Cu + atom_frac 0.77777778 0.55555556 0.19406476 Cu + atom_frac 0.72222222 0.61111111 0.27169067 Cu + atom_frac 0.66666667 0.50000000 0.23287772 Cu + atom_frac 0.77777778 0.55555556 0.25228419 Cu + atom_frac 0.72222222 0.77777778 0.03881295 Cu + atom_frac 0.77777778 0.72222222 0.01940648 Cu + atom_frac 0.72222222 0.77777778 0.09703238 Cu + atom_frac 0.66666667 0.66666667 0.05821943 Cu + atom_frac 0.77777778 0.72222222 0.07762591 Cu + atom_frac 0.72222222 0.77777778 0.15525181 Cu + atom_frac 0.66666667 0.66666667 0.11643886 Cu + atom_frac 0.77777778 0.72222222 0.13584534 Cu + atom_frac 0.72222222 0.77777778 0.21347124 Cu + atom_frac 0.66666667 0.66666667 0.17465829 Cu + atom_frac 0.77777778 0.72222222 0.19406476 Cu + atom_frac 0.72222222 0.77777778 0.27169067 Cu + atom_frac 0.66666667 0.66666667 0.23287772 Cu + atom_frac 0.77777778 0.72222222 0.25228419 Cu + atom_frac 0.72222222 0.94444444 0.03881295 Cu + atom_frac 0.77777778 0.88888889 0.01940648 Cu + atom_frac 0.72222222 0.94444444 0.09703238 Cu + atom_frac 0.66666667 0.83333333 0.05821943 Cu + atom_frac 0.77777778 0.88888889 0.07762591 Cu + atom_frac 0.72222222 0.94444444 0.15525181 Cu + atom_frac 0.66666667 0.83333333 0.11643886 Cu + atom_frac 0.77777778 0.88888889 0.13584534 Cu + atom_frac 0.72222222 0.94444444 0.21347124 Cu + atom_frac 0.66666667 0.83333333 0.17465829 Cu + atom_frac 0.77777778 0.88888889 0.19406476 Cu + atom_frac 0.72222222 0.94444444 0.27169067 Cu + atom_frac 0.66666667 0.83333333 0.23287772 Cu + atom_frac 0.77777778 0.88888889 0.25228419 Cu + atom_frac 0.88888889 0.11111111 0.03881295 Cu + atom_frac 0.94444444 0.05555556 0.01940648 Cu + atom_frac 0.88888889 0.11111111 0.09703238 Cu + atom_frac 0.83333333 0.00000000 0.05821943 Cu + atom_frac 0.94444444 0.05555556 0.07762591 Cu + atom_frac 0.88888889 0.11111111 0.15525181 Cu + atom_frac 0.83333333 0.00000000 0.11643886 Cu + atom_frac 0.94444444 0.05555556 0.13584534 Cu + atom_frac 0.88888889 0.11111111 0.21347124 Cu + atom_frac 0.83333333 0.00000000 0.17465829 Cu + atom_frac 0.94444444 0.05555556 0.19406476 Cu + atom_frac 0.88888889 0.11111111 0.27169067 Cu + atom_frac 0.83333333 0.00000000 0.23287772 Cu + atom_frac 0.94444444 0.05555556 0.25228419 Cu + atom_frac 0.88888889 0.27777778 0.03881295 Cu + atom_frac 0.94444444 0.22222222 0.01940648 Cu + atom_frac 0.88888889 0.27777778 0.09703238 Cu + atom_frac 0.83333333 0.16666667 0.05821943 Cu + atom_frac 0.94444444 0.22222222 0.07762591 Cu + atom_frac 0.88888889 0.27777778 0.15525181 Cu + atom_frac 0.83333333 0.16666667 0.11643886 Cu + atom_frac 0.94444444 0.22222222 0.13584534 Cu + atom_frac 0.88888889 0.27777778 0.21347124 Cu + atom_frac 0.83333333 0.16666667 0.17465829 Cu + atom_frac 0.94444444 0.22222222 0.19406476 Cu + atom_frac 0.88888889 0.27777778 0.27169067 Cu + atom_frac 0.83333333 0.16666667 0.23287772 Cu + atom_frac 0.94444444 0.22222222 0.25228419 Cu + atom_frac 0.88888889 0.44444444 0.03881295 Cu + atom_frac 0.94444444 0.38888889 0.01940648 Cu + atom_frac 0.88888889 0.44444444 0.09703238 Cu + atom_frac 0.83333333 0.33333333 0.05821943 Cu + atom_frac 0.94444444 0.38888889 0.07762591 Cu + atom_frac 0.88888889 0.44444444 0.15525181 Cu + atom_frac 0.83333333 0.33333333 0.11643886 Cu + atom_frac 0.94444444 0.38888889 0.13584534 Cu + atom_frac 0.88888889 0.44444444 0.21347124 Cu + atom_frac 0.83333333 0.33333333 0.17465829 Cu + atom_frac 0.94444444 0.38888889 0.19406476 Cu + atom_frac 0.88888889 0.44444444 0.27169067 Cu + atom_frac 0.83333333 0.33333333 0.23287772 Cu + atom_frac 0.94444444 0.38888889 0.25228419 Cu + atom_frac 0.88888889 0.61111111 0.03881295 Cu + atom_frac 0.94444444 0.55555556 0.01940648 Cu + atom_frac 0.88888889 0.61111111 0.09703238 Cu + atom_frac 0.83333333 0.50000000 0.05821943 Cu + atom_frac 0.94444444 0.55555556 0.07762591 Cu + atom_frac 0.88888889 0.61111111 0.15525181 Cu + atom_frac 0.83333333 0.50000000 0.11643886 Cu + atom_frac 0.94444444 0.55555556 0.13584534 Cu + atom_frac 0.88888889 0.61111111 0.21347124 Cu + atom_frac 0.83333333 0.50000000 0.17465829 Cu + atom_frac 0.94444444 0.55555556 0.19406476 Cu + atom_frac 0.88888889 0.61111111 0.27169067 Cu + atom_frac 0.83333333 0.50000000 0.23287772 Cu + atom_frac 0.94444444 0.55555556 0.25228419 Cu + atom_frac 0.88888889 0.77777778 0.03881295 Cu + atom_frac 0.94444444 0.72222222 0.01940648 Cu + atom_frac 0.88888889 0.77777778 0.09703238 Cu + atom_frac 0.83333333 0.66666667 0.05821943 Cu + atom_frac 0.94444444 0.72222222 0.07762591 Cu + atom_frac 0.88888889 0.77777778 0.15525181 Cu + atom_frac 0.83333333 0.66666667 0.11643886 Cu + atom_frac 0.94444444 0.72222222 0.13584534 Cu + atom_frac 0.88888889 0.77777778 0.21347124 Cu + atom_frac 0.83333333 0.66666667 0.17465829 Cu + atom_frac 0.94444444 0.72222222 0.19406476 Cu + atom_frac 0.88888889 0.77777778 0.27169067 Cu + atom_frac 0.83333333 0.66666667 0.23287772 Cu + atom_frac 0.94444444 0.72222222 0.25228419 Cu + atom_frac 0.88888889 0.94444444 0.03881295 Cu + atom_frac 0.94444444 0.88888889 0.01940648 Cu + atom_frac 0.88888889 0.94444444 0.09703238 Cu + atom_frac 0.83333333 0.83333333 0.05821943 Cu + atom_frac 0.94444444 0.88888889 0.07762591 Cu + atom_frac 0.88888889 0.94444444 0.15525181 Cu + atom_frac 0.83333333 0.83333333 0.11643886 Cu + atom_frac 0.94444444 0.88888889 0.13584534 Cu + atom_frac 0.88888889 0.94444444 0.21347124 Cu + atom_frac 0.83333333 0.83333333 0.17465829 Cu + atom_frac 0.94444444 0.88888889 0.19406476 Cu + atom_frac 0.88888889 0.94444444 0.27169067 Cu + atom_frac 0.83333333 0.83333333 0.23287772 Cu + atom_frac 0.94444444 0.88888889 0.25228419 Cu + atom_frac 0.00000000 0.00000000 0.28664499 Cu + atom_frac 0.00000000 0.00000000 0.31408080 O + atom_frac 0.00000000 0.00000000 0.30346859 C + + + Finished reading input file 'control.in'. + + +------------------------------------------------------------ + Reading geometry description geometry.in. +------------------------------------------------------------ + + Consistency checks for stacksize environment parameter are next. + + | Maximum stacksize for task 0: unlimited + | Maximum stacksize for task 1: unlimited + | Maximum stacksize for task 2: unlimited + | Maximum stacksize for task 3: unlimited + | Maximum stacksize for task 4: unlimited + | Maximum stacksize for task 5: unlimited + | Maximum stacksize for task 6: unlimited + | Maximum stacksize for task 7: unlimited + | Maximum stacksize for task 8: unlimited + | Maximum stacksize for task 9: unlimited + | Maximum stacksize for task 10: unlimited + | Maximum stacksize for task 11: unlimited + | Maximum stacksize for task 12: unlimited + | Maximum stacksize for task 13: unlimited + | Maximum stacksize for task 14: unlimited + | Maximum stacksize for task 15: unlimited + | Maximum stacksize for task 16: unlimited + | Maximum stacksize for task 17: unlimited + | Maximum stacksize for task 18: unlimited + | Maximum stacksize for task 19: unlimited + | Maximum stacksize for task 20: unlimited + | Maximum stacksize for task 21: unlimited + | Maximum stacksize for task 22: unlimited + | Maximum stacksize for task 23: unlimited + | Maximum stacksize for task 24: unlimited + | Maximum stacksize for task 25: unlimited + | Maximum stacksize for task 26: unlimited + | Maximum stacksize for task 27: unlimited + | Maximum stacksize for task 28: unlimited + | Maximum stacksize for task 29: unlimited + | Maximum stacksize for task 30: unlimited + | Maximum stacksize for task 31: unlimited + | Maximum stacksize for task 32: unlimited + | Maximum stacksize for task 33: unlimited + | Maximum stacksize for task 34: unlimited + | Maximum stacksize for task 35: unlimited + | Maximum stacksize for task 36: unlimited + | Maximum stacksize for task 37: unlimited + | Maximum stacksize for task 38: unlimited + | Maximum stacksize for task 39: unlimited + | Maximum stacksize for task 40: unlimited + | Maximum stacksize for task 41: unlimited + | Maximum stacksize for task 42: unlimited + | Maximum stacksize for task 43: unlimited + | Maximum stacksize for task 44: unlimited + | Maximum stacksize for task 45: unlimited + | Maximum stacksize for task 46: unlimited + | Maximum stacksize for task 47: unlimited + | Maximum stacksize for task 48: unlimited + | Maximum stacksize for task 49: unlimited + | Maximum stacksize for task 50: unlimited + | Maximum stacksize for task 51: unlimited + | Maximum stacksize for task 52: unlimited + | Maximum stacksize for task 53: unlimited + | Maximum stacksize for task 54: unlimited + | Maximum stacksize for task 55: unlimited + | Maximum stacksize for task 56: unlimited + | Maximum stacksize for task 57: unlimited + | Maximum stacksize for task 58: unlimited + | Maximum stacksize for task 59: unlimited + | Maximum stacksize for task 60: unlimited + | Maximum stacksize for task 61: unlimited + | Maximum stacksize for task 62: unlimited + | Maximum stacksize for task 63: unlimited + | Maximum stacksize for task 64: unlimited + | Maximum stacksize for task 65: unlimited + | Maximum stacksize for task 66: unlimited + | Maximum stacksize for task 67: unlimited + | Maximum stacksize for task 68: unlimited + | Maximum stacksize for task 69: unlimited + | Maximum stacksize for task 70: unlimited + | Maximum stacksize for task 71: unlimited + | Maximum stacksize for task 72: unlimited + | Maximum stacksize for task 73: unlimited + | Maximum stacksize for task 74: unlimited + | Maximum stacksize for task 75: unlimited + | Maximum stacksize for task 76: unlimited + | Maximum stacksize for task 77: unlimited + | Maximum stacksize for task 78: unlimited + | Maximum stacksize for task 79: unlimited + | Maximum stacksize for task 80: unlimited + | Maximum stacksize for task 81: unlimited + | Maximum stacksize for task 82: unlimited + | Maximum stacksize for task 83: unlimited + | Maximum stacksize for task 84: unlimited + | Maximum stacksize for task 85: unlimited + | Maximum stacksize for task 86: unlimited + | Maximum stacksize for task 87: unlimited + | Maximum stacksize for task 88: unlimited + | Maximum stacksize for task 89: unlimited + | Maximum stacksize for task 90: unlimited + | Maximum stacksize for task 91: unlimited + | Maximum stacksize for task 92: unlimited + | Maximum stacksize for task 93: unlimited + | Maximum stacksize for task 94: unlimited + | Maximum stacksize for task 95: unlimited + | Maximum stacksize for task 96: unlimited + | Maximum stacksize for task 97: unlimited + | Maximum stacksize for task 98: unlimited + | Maximum stacksize for task 99: unlimited + | Maximum stacksize for task 100: unlimited + | Maximum stacksize for task 101: unlimited + | Maximum stacksize for task 102: unlimited + | Maximum stacksize for task 103: unlimited + | Maximum stacksize for task 104: unlimited + | Maximum stacksize for task 105: unlimited + | Maximum stacksize for task 106: unlimited + | Maximum stacksize for task 107: unlimited + | Maximum stacksize for task 108: unlimited + | Maximum stacksize for task 109: unlimited + | Maximum stacksize for task 110: unlimited + | Maximum stacksize for task 111: unlimited + | Maximum stacksize for task 112: unlimited + | Maximum stacksize for task 113: unlimited + | Maximum stacksize for task 114: unlimited + | Maximum stacksize for task 115: unlimited + | Maximum stacksize for task 116: unlimited + | Maximum stacksize for task 117: unlimited + | Maximum stacksize for task 118: unlimited + | Maximum stacksize for task 119: unlimited + | Maximum stacksize for task 120: unlimited + | Maximum stacksize for task 121: unlimited + | Maximum stacksize for task 122: unlimited + | Maximum stacksize for task 123: unlimited + | Maximum stacksize for task 124: unlimited + | Maximum stacksize for task 125: unlimited + | Maximum stacksize for task 126: unlimited + | Maximum stacksize for task 127: unlimited + | Maximum stacksize for task 128: unlimited + | Maximum stacksize for task 129: unlimited + | Maximum stacksize for task 130: unlimited + | Maximum stacksize for task 131: unlimited + | Maximum stacksize for task 132: unlimited + | Maximum stacksize for task 133: unlimited + | Maximum stacksize for task 134: unlimited + | Maximum stacksize for task 135: unlimited + | Maximum stacksize for task 136: unlimited + | Maximum stacksize for task 137: unlimited + | Maximum stacksize for task 138: unlimited + | Maximum stacksize for task 139: unlimited + | Maximum stacksize for task 140: unlimited + | Maximum stacksize for task 141: unlimited + | Maximum stacksize for task 142: unlimited + | Maximum stacksize for task 143: unlimited + | Maximum stacksize for task 144: unlimited + | Maximum stacksize for task 145: unlimited + | Maximum stacksize for task 146: unlimited + | Maximum stacksize for task 147: unlimited + | Maximum stacksize for task 148: unlimited + | Maximum stacksize for task 149: unlimited + | Maximum stacksize for task 150: unlimited + | Maximum stacksize for task 151: unlimited + | Maximum stacksize for task 152: unlimited + | Maximum stacksize for task 153: unlimited + | Maximum stacksize for task 154: unlimited + | Maximum stacksize for task 155: unlimited + | Maximum stacksize for task 156: unlimited + | Maximum stacksize for task 157: unlimited + | Maximum stacksize for task 158: unlimited + | Maximum stacksize for task 159: unlimited + | Maximum stacksize for task 160: unlimited + | Maximum stacksize for task 161: unlimited + | Maximum stacksize for task 162: unlimited + | Maximum stacksize for task 163: unlimited + | Maximum stacksize for task 164: unlimited + | Maximum stacksize for task 165: unlimited + | Maximum stacksize for task 166: unlimited + | Maximum stacksize for task 167: unlimited + | Maximum stacksize for task 168: unlimited + | Maximum stacksize for task 169: unlimited + | Maximum stacksize for task 170: unlimited + | Maximum stacksize for task 171: unlimited + | Maximum stacksize for task 172: unlimited + | Maximum stacksize for task 173: unlimited + | Maximum 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+ | Maximum stacksize for task 196: unlimited + | Maximum stacksize for task 197: unlimited + | Maximum stacksize for task 198: unlimited + | Maximum stacksize for task 199: unlimited + | Maximum stacksize for task 200: unlimited + | Maximum stacksize for task 201: unlimited + | Maximum stacksize for task 202: unlimited + | Maximum stacksize for task 203: unlimited + | Maximum stacksize for task 204: unlimited + | Maximum stacksize for task 205: unlimited + | Maximum stacksize for task 206: unlimited + | Maximum stacksize for task 207: unlimited + | Maximum stacksize for task 208: unlimited + | Maximum stacksize for task 209: unlimited + | Maximum stacksize for task 210: unlimited + | Maximum stacksize for task 211: unlimited + | Maximum stacksize for task 212: unlimited + | Maximum stacksize for task 213: unlimited + | Maximum stacksize for task 214: unlimited + | Maximum stacksize for task 215: unlimited + | Maximum stacksize for task 216: unlimited + | Maximum stacksize for task 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stacksize for task 239: unlimited + | Maximum stacksize for task 240: unlimited + | Maximum stacksize for task 241: unlimited + | Maximum stacksize for task 242: unlimited + | Maximum stacksize for task 243: unlimited + | Maximum stacksize for task 244: unlimited + | Maximum stacksize for task 245: unlimited + | Maximum stacksize for task 246: unlimited + | Maximum stacksize for task 247: unlimited + | Maximum stacksize for task 248: unlimited + | Maximum stacksize for task 249: unlimited + | Maximum stacksize for task 250: unlimited + | Maximum stacksize for task 251: unlimited + | Maximum stacksize for task 252: unlimited + | Maximum stacksize for task 253: unlimited + | Maximum stacksize for task 254: unlimited + | Maximum stacksize for task 255: unlimited + | Maximum stacksize for task 256: unlimited + | Maximum stacksize for task 257: unlimited + | Maximum stacksize for task 258: unlimited + | Maximum stacksize for task 259: unlimited + | Maximum stacksize for task 260: unlimited + | Maximum stacksize for task 261: unlimited + | Maximum stacksize for task 262: unlimited + | Maximum stacksize for task 263: unlimited + | Maximum stacksize for task 264: unlimited + | Maximum stacksize for task 265: unlimited + | Maximum stacksize for task 266: unlimited + | Maximum stacksize for task 267: unlimited + | Maximum stacksize for task 268: unlimited + | Maximum stacksize for task 269: unlimited + | Maximum stacksize for task 270: unlimited + | Maximum stacksize for task 271: unlimited + | Maximum stacksize for task 272: unlimited + | Maximum stacksize for task 273: unlimited + | Maximum stacksize for task 274: unlimited + | Maximum stacksize for task 275: unlimited + | Maximum stacksize for task 276: unlimited + | Maximum stacksize for task 277: unlimited + | Maximum stacksize for task 278: unlimited + | Maximum stacksize for task 279: unlimited + | Maximum stacksize for task 280: unlimited + | Maximum stacksize for task 281: unlimited + | Maximum stacksize for task 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unlimited + | Current stacksize for task 510: unlimited + | Current stacksize for task 511: unlimited + + Consistency checks for the contents of control.in are next. + + MPI_IN_PLACE appears to work with this MPI implementation. + | Keeping use_mpi_in_place .true. (see manual). + Target number of points in a grid batch is not set. Defaulting to 100 + Method for grid partitioning is not set. Defaulting to parallel hash+maxmin partitioning. + Batch size limit is not set. Defaulting to 200 + By default, will store active basis functions for each batch. + If in need of memory, prune_basis_once .false. can be used to disable this option. + communication_type for Hartree potential was not specified. + Defaulting to calc_hartree . + Defaulting to Pulay charge density mixer. + Pulay mixer: Number of relevant iterations not set. + Defaulting to 8 iterations. + Pulay mixer: Number of initial linear mixing iterations not set. + Defaulting to 0 iterations. + Work space size for distributed Hartree potential not set. + Defaulting to 0.200000E+03 MB. + Mixing parameter for charge density mixing has not been set. + Using default: charge_mix_param = 0.0500. + The mixing parameter will be adjusted in iteration number 2 of the first full s.c.f. cycle only. + Algorithm-dependent basis array size parameters: + | n_max_pulay : 8 + Presetting 1001 iterations before the initial mixing cycle + is restarted anyway using the sc_init_iter criterion / keyword. + Presetting a factor 1.000 between actual scf density residual + and density convergence criterion sc_accuracy_rho below which sc_init_iter + takes no effect. + Default initial Hessian is Lindh matrix (thres = 15.00) plus 0.200000E+01 eV/A^2 times unity. + No maximum energy tolerance for TRM/BFGS moves, defaulting to 0.100000E-02 + Maximum energy tolerance by which TRM/BFGS trajectory may increase over multiple steps: 0.300000E-02 + No harmonic length scale. Defaulting to 0.250000E-01 A. + No trust radius initializer. Defaulting to 0.200000E+00 A. + Forces evaluation will include force correction term due to incomplete self-consistency (default). + Handling of forces: Unphysical translation and rotation will be removed from forces. + No accuracy limit for integral partition fn. given. Defaulting to 0.1000E-14. + No threshold value for u(r) in integrations given. Defaulting to 0.1000E-05. + No accuracy for occupation numbers given. Defaulting to 0.1000E-12. + No threshold value for occupation numbers given. Defaulting to 0.0000E+00. + No accuracy for fermi level given. Defaulting to 0.1000E-19. + Maximum # of iterations to find E_F not set. Defaulting to 200. + Preferred method for the eigenvalue solver ('KS_method') not specified in 'control.in'. + Calling BLACS routine to test compilation state + Since ScaLAPACK support is enabled, defaulting to ELPA (via ELSI). + Will not use alltoall communication since running on < 1024 CPUs. + Threshold for basis singularities not set. + Default threshold for basis singularities: 0.1000E-04 + partition_type (choice of integration weights) for integrals was not specified. + | Using a version of the partition function of Stratmann and coworkers ('stratmann_sparse'). + | At each grid point, the set of atoms used to build the partition table is smoothly restricted to + | only those atoms whose free-atom density would be non-zero at that grid point. + Partitioning for Hartree potential was not defined. Using partition_type for integrals. + | Adjusted default value of keyword multip_moments_threshold to: 0.10000000E-11 + | This value may affect high angular momentum components of the Hartree potential in periodic systems. + Angular momentum expansion for Kerker preconditioner not set explicitly. + | Using default value of 0 + No explicit requirement for turning off preconditioner. + | By default, it will be turned off when the charge convergence reaches + | sc_accuracy_rho = 0.100000E-04 + | sc_accuracy_eev = 0.100000E-02 + | sc_accuracy_etot = 0.100000E-05 + No special mixing parameter while Kerker preconditioner is on. + Using default: charge_mix_param = 0.0500. + No q(lm)/r^(l+1) cutoff set for long-range Hartree potential. + | Using default value of 0.100000E-09 . + | Verify using the multipole_threshold keyword. + Defaulting to new monopole extrapolation. + Density update method: automatic selection selected. + Using density matrix based charge density update. + Using density matrix based charge density update. + Using packed matrix style: index . + Geometry relaxation: A file "geometry.in.next_step" is written out by default after each step. + | This file contains the geometry of the current relaxation step as well as + | the current Hessian matrix needed to restart the relaxation algorithm. + | If you do not want part or all of this information, use the keywords + | "write_restart_geometry" or "hessian_to_restart_geometry" to switch the output off. + Defaulting to use time-reversal symmetry for k-point grid. + + Consistency checks for the contents of geometry.in are next. + + + Range separation radius for Ewald summation (hartree_convergence_parameter): 5.00000000 bohr. + Number of empty states per atom not set in control.in - providing a guess from actual geometry. + | Total number of empty states used during s.c.f. cycle: 2784 + If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value. + + Structure-dependent array size parameters: + | Maximum number of distinct radial functions : 34 + | Maximum number of basis functions : 20278 + | Number of Kohn-Sham states (occupied + empty): 10114 +------------------------------------------------------------ + Error: The dipole correction needs vacuum z-level to be defined + Vacuum level will be determined automatically. + Determine position of vacuum level automatically + **WARNING** : This feature is experimental and still requires some testing + **PLEASE ** : If you see it fail, please report. + Vacuum level determined: + set_vacuum_level 71.336583529999999 + +------------------------------------------------------------ + Preparing all fixed parts of the calculation. +------------------------------------------------------------ + Determining machine precision: + 2.2250738585072014E-308 + Setting up grids for atomic and cluster calculations. + + Creating wave function, potential, and density for free atoms. + + Species: C + + List of occupied orbitals and eigenvalues: + n l occ energy [Ha] energy [eV] + 1 0 2.0000 -10.049212 -273.4530 + 2 0 2.0000 -0.504761 -13.7352 + 2 1 2.0000 -0.193631 -5.2690 + + + Species: O + + List of occupied orbitals and eigenvalues: + n l occ energy [Ha] energy [eV] + 1 0 2.0000 -18.927378 -515.0401 + 2 0 2.0000 -0.880539 -23.9607 + 2 1 4.0000 -0.331811 -9.0290 + + + Species: Cu + + List of occupied orbitals and eigenvalues: + n l occ energy [Ha] energy [eV] + 1 0 2.0000 -328.699981 -8944.3816 + 2 0 2.0000 -39.104975 -1064.1005 + 3 0 2.0000 -4.213299 -114.6497 + 4 0 1.0000 -0.167360 -4.5541 + 2 1 6.0000 -33.744054 -918.2224 + 3 1 6.0000 -2.648604 -72.0722 + 3 2 10.0000 -0.183215 -4.9855 + + + Adding cutoff potential to free-atom effective potential. + Creating fixed part of basis set: Ionic, confined, hydrogenic. + + C hydrogenic: + + List of hydrogenic basis orbitals: + n l effective z eigenvalue [eV] inner max. [A] outer max. [A] outer radius [A] + 2 1 1.700000 -9.8152 1.245706 1.245706 5.401630 + 3 2 6.000000 -54.4226 0.792453 0.792453 4.178599 + 2 0 4.900000 -81.6681 0.082559 0.562749 3.353238 + 4 3 9.800000 -81.6681 0.863254 0.863254 4.028125 + 3 1 5.200000 -40.8774 0.305389 1.215618 4.898362 + 3 0 4.300000 -27.9508 0.091041 1.610311 5.401630 + 5 4 14.400000 -112.8510 0.917666 0.917666 3.883070 + 3 2 6.200000 -58.1113 0.763917 0.763917 4.077671 + + + O hydrogenic: + + List of hydrogenic basis orbitals: + n l effective z eigenvalue [eV] inner max. [A] outer max. [A] outer radius [A] + 2 1 1.800000 -11.0118 1.178562 1.178562 5.432602 + 3 2 7.600000 -87.3182 0.624125 0.624125 3.541477 + 3 0 6.400000 -61.9209 0.061167 1.081902 4.306578 + 4 3 11.600000 -114.4238 0.731631 0.731631 3.585037 + 3 1 6.200000 -58.1113 0.255680 1.030270 4.306578 + 3 2 5.600000 -47.4081 0.847233 0.847233 4.413171 + 5 4 17.600000 -168.5799 0.749740 0.749740 3.372465 + 1 0 0.750000 -7.6499 0.705284 0.705284 5.366593 + + + Cu ion: + + List of free ionic orbitals and eigenvalues: + n l energy [Ha] energy [eV] + 1 0 -329.653429 -8970.3262 + 2 0 -40.053714 -1089.9170 + 3 0 -5.155617 -140.2915 + 2 1 -34.692083 -944.0196 + 3 1 -3.586956 -97.6060 + 3 2 -1.088907 -29.6307 + + + List of ionic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 4 1 -0.563838 -15.3428 5.409666 + + + Cu hydrogenic: + + List of hydrogenic basis orbitals: + n l effective z eigenvalue [eV] inner max. [A] outer max. [A] outer radius [A] + 4 3 7.400000 -46.5653 1.145240 1.145240 4.905649 + 3 0 2.600000 -9.8948 0.150509 2.597861 5.476205 + 3 2 5.000000 -37.7934 0.953362 0.953362 4.728994 + 5 4 10.400000 -58.8635 1.278438 1.278438 4.905649 + + Creating atomic-like basis functions for current effective potential. + + Species C : + + List of atomic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 1 0 -10.049212 -273.4530 1.934409 + 2 0 -0.504761 -13.7352 5.271162 + 2 1 -0.193631 -5.2690 5.401630 + + + Species O : + + List of atomic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 1 0 -18.927378 -515.0401 1.415765 + 2 0 -0.880539 -23.9607 5.048385 + 2 1 -0.331811 -9.0290 5.301386 + + + Species Cu : + + List of atomic basis orbitals and eigenvalues: + n l energy [Ha] energy [eV] outer radius [A] + 1 0 -328.699981 -8944.3816 0.367398 + 2 0 -39.104975 -1064.1005 1.064244 + 3 0 -4.213299 -114.6497 3.082799 + 4 0 -0.167360 -4.5541 5.409666 + 2 1 -33.744054 -918.2224 1.117579 + 3 1 -2.648604 -72.0722 3.748807 + 3 2 -0.183215 -4.9855 5.343935 + + Assembling full basis from fixed parts. + | Species C : atomic orbital 1 s accepted. + | Species C : hydro orbital 2 s accepted. + | Species C : atomic orbital 2 s accepted. + | Species C : hydro orbital 3 s accepted. + | Species C : hydro orbital 3 p accepted. + | Species C : atomic orbital 2 p accepted. + | Species C : hydro orbital 2 p accepted. + | Species C : hydro orbital 3 d accepted. + | Species C : hydro orbital 3 d accepted. + | Species C : hydro orbital 4 f accepted. + | Species C : hydro orbital 5 g accepted. + | Species O : atomic orbital 1 s accepted. + | Species O : hydro orbital 3 s accepted. + | Species O : atomic orbital 2 s accepted. + | Species O : hydro orbital 1 s accepted. + | Species O : hydro orbital 3 p accepted. + | Species O : atomic orbital 2 p accepted. + | Species O : hydro orbital 2 p accepted. + | Species O : hydro orbital 3 d accepted. + | Species O : hydro orbital 3 d accepted. + | Species O : hydro orbital 4 f accepted. + | Species O : hydro orbital 5 g accepted. + | Species Cu : atomic orbital 1 s accepted. + | Species Cu : atomic orbital 2 s accepted. + | Species Cu : atomic orbital 3 s accepted. + | Species Cu : atomic orbital 4 s accepted. + | Species Cu : hydro orbital 3 s accepted. + | Species Cu : atomic orbital 2 p accepted. + | Species Cu : atomic orbital 3 p accepted. + | Species Cu : ionic orbital 4 p accepted. + | Species Cu : hydro orbital 3 d accepted. + | Species Cu : atomic orbital 3 d accepted. + | Species Cu : hydro orbital 4 f accepted. + | Species Cu : hydro orbital 5 g accepted. + + Basis size parameters after reduction: + | Total number of radial functions: 34 + | Total number of basis functions : 20278 + + Per-task memory consumption for arrays in subroutine allocate_ext: + | 12.718508MB. + Testing on-site integration grid accuracy. + | Species Function (log., in eV) (rad., in eV) + 1 1 -273.4529725981 -273.4529710451 + 1 2 -10.7721037329 -10.7721022102 + 1 3 17.6044132585 17.6044162052 + 1 4 53.7706460564 53.7706913681 + 1 5 15.0973290351 15.0973256011 + 1 6 3.8545134677 3.8545724657 + 1 7 12.1156992586 12.1182024423 + 1 8 29.4352039288 29.4352041805 + 1 9 54.8741144697 54.8740268719 + 1 10 59.3556032036 59.3556031370 + 1 11 93.4551837140 93.4551837996 + 2 12 -515.0401491148 -515.0401445497 + 2 13 15.1629302771 15.1629233102 + 2 14 -21.6127103295 -21.6127145449 + 2 15 14.4001435709 14.4001765990 + 2 16 20.8862585187 20.8862589491 + 2 17 -2.4803658578 -2.4803665016 + 2 18 13.8586387760 13.8586021622 + 2 19 45.8331828879 45.8331828941 + 2 20 52.1851961049 52.1851977023 + 2 21 85.4133898762 85.4133899074 + 2 22 142.1023296234 142.1023296272 + 3 23 -8944.3815755902 -8944.3812187862 + 3 24 -1064.1005186932 -1064.1005135153 + 3 25 -114.6497097986 -114.6497088853 + 3 26 -4.5578125839 -4.5578099515 + 3 27 3.9070911993 3.9071644676 + 3 28 -918.2224148223 -918.2224143576 + 3 29 -72.0721899544 -72.0721894146 + 3 30 1.4036164738 1.4036158824 + 3 31 9.4245065340 9.4245068801 + 3 32 10.2125114592 10.2125116030 + 3 33 29.6122132029 29.6122135861 + 3 34 46.2175278129 46.2175281957 + + Preparing densities etc. for the partition functions (integrals / Hartree potential). + Frequency grid relative error: 0.12425793727288692E-009 + Will use parallel mode: atoms + BLACS block size: 18 + + Preparations completed. + max(cpu_time) : 0.454 s. + Wall clock time (cpu1) : 0.453 s. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency loop: Initialization. + + Date : 20240613, Time : 124312.709 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5459 + | Number of centers in hartree multipole : 3501 + | Number of centers in electron density summation: 3015 + | Number of centers in basis integrals : 3141 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3015 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109936285 + + Initializing relaxation algorithms. + Finished initialization of distributed Hessian storage. + | Global dimension: 1089 + | BLACS block size: 3 + | Number of workers: 363 + + | Estimated reciprocal-space cutoff momentum G_max: 1.90186217 bohr^-1 . + | Reciprocal lattice points for long-range Hartree potential: 16892 + Using simple linear distribution as default method for k-point parallelism. + * Using 512 tasks for Scalapack Eigenvalue solver. + Detailed listing of tasks and assigned k-points: + Task 0 k-point 1 on nid003191 + Task 1 k-point 1 on nid003191 + Task 2 k-point 1 on nid003191 + Task 3 k-point 1 on nid003191 + Task 4 k-point 1 on nid003191 + Task 5 k-point 1 on nid003191 + Task 6 k-point 1 on nid003191 + Task 7 k-point 1 on nid003191 + Task 8 k-point 1 on nid003191 + Task 9 k-point 1 on nid003191 + Task 10 k-point 1 on nid003191 + Task 11 k-point 1 on nid003191 + Task 12 k-point 1 on nid003191 + Task 13 k-point 1 on nid003191 + Task 14 k-point 1 on nid003191 + Task 15 k-point 1 on nid003191 + Task 16 k-point 1 on nid003191 + Task 17 k-point 1 on nid003191 + Task 18 k-point 1 on nid003191 + Task 19 k-point 1 on nid003191 + Task 20 k-point 1 on nid003191 + Task 21 k-point 1 on nid003191 + Task 22 k-point 1 on nid003191 + Task 23 k-point 1 on nid003191 + Task 24 k-point 1 on nid003191 + Task 25 k-point 1 on nid003191 + Task 26 k-point 1 on nid003191 + Task 27 k-point 1 on nid003191 + Task 28 k-point 1 on nid003191 + Task 29 k-point 1 on nid003191 + Task 30 k-point 1 on nid003191 + Task 31 k-point 1 on nid003191 + Task 32 k-point 1 on nid003191 + Task 33 k-point 1 on nid003191 + Task 34 k-point 1 on nid003191 + Task 35 k-point 1 on nid003191 + Task 36 k-point 1 on nid003191 + Task 37 k-point 1 on nid003191 + Task 38 k-point 1 on nid003191 + Task 39 k-point 1 on nid003191 + Task 40 k-point 1 on nid003191 + Task 41 k-point 1 on nid003191 + Task 42 k-point 1 on nid003191 + Task 43 k-point 1 on nid003191 + Task 44 k-point 1 on nid003191 + Task 45 k-point 1 on nid003191 + Task 46 k-point 1 on nid003191 + Task 47 k-point 1 on nid003191 + Task 48 k-point 1 on nid003191 + Task 49 k-point 1 on nid003191 + Task 50 k-point 1 on nid003191 + Task 51 k-point 1 on nid003191 + Task 52 k-point 1 on nid003191 + Task 53 k-point 1 on nid003191 + Task 54 k-point 1 on nid003191 + Task 55 k-point 1 on nid003191 + Task 56 k-point 1 on nid003191 + Task 57 k-point 1 on nid003191 + Task 58 k-point 1 on nid003191 + Task 59 k-point 1 on nid003191 + Task 60 k-point 1 on nid003191 + Task 61 k-point 1 on nid003191 + Task 62 k-point 1 on nid003191 + Task 63 k-point 1 on nid003191 + Task 64 k-point 1 on nid003191 + Task 65 k-point 1 on nid003191 + Task 66 k-point 1 on nid003191 + Task 67 k-point 1 on nid003191 + Task 68 k-point 1 on nid003191 + Task 69 k-point 1 on nid003191 + Task 70 k-point 1 on nid003191 + Task 71 k-point 1 on nid003191 + Task 72 k-point 1 on nid003191 + Task 73 k-point 1 on nid003191 + Task 74 k-point 1 on nid003191 + Task 75 k-point 1 on nid003191 + Task 76 k-point 1 on nid003191 + Task 77 k-point 1 on nid003191 + Task 78 k-point 1 on nid003191 + Task 79 k-point 1 on nid003191 + Task 80 k-point 1 on nid003191 + Task 81 k-point 1 on nid003191 + Task 82 k-point 1 on nid003191 + Task 83 k-point 1 on nid003191 + Task 84 k-point 1 on nid003191 + Task 85 k-point 1 on nid003191 + Task 86 k-point 1 on nid003191 + Task 87 k-point 1 on nid003191 + Task 88 k-point 1 on nid003191 + Task 89 k-point 1 on nid003191 + Task 90 k-point 1 on nid003191 + Task 91 k-point 1 on nid003191 + Task 92 k-point 1 on nid003191 + Task 93 k-point 1 on nid003191 + Task 94 k-point 1 on nid003191 + Task 95 k-point 1 on nid003191 + Task 96 k-point 1 on nid003191 + Task 97 k-point 1 on nid003191 + Task 98 k-point 1 on nid003191 + Task 99 k-point 1 on nid003191 + Task 100 k-point 1 on nid003191 + Task 101 k-point 1 on nid003191 + Task 102 k-point 1 on nid003191 + Task 103 k-point 1 on nid003191 + Task 104 k-point 1 on nid003191 + Task 105 k-point 1 on nid003191 + Task 106 k-point 1 on nid003191 + Task 107 k-point 1 on nid003191 + Task 108 k-point 1 on nid003191 + Task 109 k-point 1 on nid003191 + Task 110 k-point 1 on nid003191 + Task 111 k-point 1 on nid003191 + Task 112 k-point 1 on nid003191 + Task 113 k-point 1 on nid003191 + Task 114 k-point 1 on nid003191 + Task 115 k-point 1 on nid003191 + Task 116 k-point 1 on nid003191 + Task 117 k-point 1 on nid003191 + Task 118 k-point 1 on nid003191 + Task 119 k-point 1 on nid003191 + Task 120 k-point 1 on nid003191 + Task 121 k-point 1 on nid003191 + Task 122 k-point 1 on nid003191 + Task 123 k-point 1 on nid003191 + Task 124 k-point 1 on nid003191 + Task 125 k-point 1 on nid003191 + Task 126 k-point 1 on nid003191 + Task 127 k-point 1 on nid003191 + Task 128 k-point 2 on nid003217 + Task 129 k-point 2 on nid003217 + Task 130 k-point 2 on nid003217 + Task 131 k-point 2 on nid003217 + Task 132 k-point 2 on nid003217 + Task 133 k-point 2 on nid003217 + Task 134 k-point 2 on nid003217 + Task 135 k-point 2 on nid003217 + Task 136 k-point 2 on nid003217 + Task 137 k-point 2 on nid003217 + Task 138 k-point 2 on nid003217 + Task 139 k-point 2 on nid003217 + Task 140 k-point 2 on nid003217 + Task 141 k-point 2 on nid003217 + Task 142 k-point 2 on nid003217 + Task 143 k-point 2 on nid003217 + Task 144 k-point 2 on nid003217 + Task 145 k-point 2 on nid003217 + Task 146 k-point 2 on nid003217 + Task 147 k-point 2 on nid003217 + Task 148 k-point 2 on nid003217 + Task 149 k-point 2 on nid003217 + Task 150 k-point 2 on nid003217 + Task 151 k-point 2 on nid003217 + Task 152 k-point 2 on nid003217 + Task 153 k-point 2 on nid003217 + Task 154 k-point 2 on nid003217 + Task 155 k-point 2 on nid003217 + Task 156 k-point 2 on nid003217 + Task 157 k-point 2 on nid003217 + Task 158 k-point 2 on nid003217 + Task 159 k-point 2 on nid003217 + Task 160 k-point 2 on nid003217 + Task 161 k-point 2 on nid003217 + Task 162 k-point 2 on nid003217 + Task 163 k-point 2 on nid003217 + Task 164 k-point 2 on nid003217 + Task 165 k-point 2 on nid003217 + Task 166 k-point 2 on nid003217 + Task 167 k-point 2 on nid003217 + Task 168 k-point 2 on nid003217 + Task 169 k-point 2 on nid003217 + Task 170 k-point 2 on nid003217 + Task 171 k-point 2 on nid003217 + Task 172 k-point 2 on nid003217 + Task 173 k-point 2 on nid003217 + Task 174 k-point 2 on nid003217 + Task 175 k-point 2 on nid003217 + Task 176 k-point 2 on nid003217 + Task 177 k-point 2 on nid003217 + Task 178 k-point 2 on nid003217 + Task 179 k-point 2 on nid003217 + Task 180 k-point 2 on nid003217 + Task 181 k-point 2 on nid003217 + Task 182 k-point 2 on nid003217 + Task 183 k-point 2 on nid003217 + Task 184 k-point 2 on nid003217 + Task 185 k-point 2 on nid003217 + Task 186 k-point 2 on nid003217 + Task 187 k-point 2 on nid003217 + Task 188 k-point 2 on nid003217 + Task 189 k-point 2 on nid003217 + Task 190 k-point 2 on nid003217 + Task 191 k-point 2 on nid003217 + Task 192 k-point 2 on nid003217 + Task 193 k-point 2 on nid003217 + Task 194 k-point 2 on nid003217 + Task 195 k-point 2 on nid003217 + Task 196 k-point 2 on nid003217 + Task 197 k-point 2 on nid003217 + Task 198 k-point 2 on nid003217 + Task 199 k-point 2 on nid003217 + Task 200 k-point 2 on nid003217 + Task 201 k-point 2 on nid003217 + Task 202 k-point 2 on nid003217 + Task 203 k-point 2 on nid003217 + Task 204 k-point 2 on nid003217 + Task 205 k-point 2 on nid003217 + Task 206 k-point 2 on nid003217 + Task 207 k-point 2 on nid003217 + Task 208 k-point 2 on nid003217 + Task 209 k-point 2 on nid003217 + Task 210 k-point 2 on nid003217 + Task 211 k-point 2 on nid003217 + Task 212 k-point 2 on nid003217 + Task 213 k-point 2 on nid003217 + Task 214 k-point 2 on nid003217 + Task 215 k-point 2 on nid003217 + Task 216 k-point 2 on nid003217 + Task 217 k-point 2 on nid003217 + Task 218 k-point 2 on nid003217 + Task 219 k-point 2 on nid003217 + Task 220 k-point 2 on nid003217 + Task 221 k-point 2 on nid003217 + Task 222 k-point 2 on nid003217 + Task 223 k-point 2 on nid003217 + Task 224 k-point 2 on nid003217 + Task 225 k-point 2 on nid003217 + Task 226 k-point 2 on nid003217 + Task 227 k-point 2 on nid003217 + Task 228 k-point 2 on nid003217 + Task 229 k-point 2 on nid003217 + Task 230 k-point 2 on nid003217 + Task 231 k-point 2 on nid003217 + Task 232 k-point 2 on nid003217 + Task 233 k-point 2 on nid003217 + Task 234 k-point 2 on nid003217 + Task 235 k-point 2 on nid003217 + Task 236 k-point 2 on nid003217 + Task 237 k-point 2 on nid003217 + Task 238 k-point 2 on nid003217 + Task 239 k-point 2 on nid003217 + Task 240 k-point 2 on nid003217 + Task 241 k-point 2 on nid003217 + Task 242 k-point 2 on nid003217 + Task 243 k-point 2 on nid003217 + Task 244 k-point 2 on nid003217 + Task 245 k-point 2 on nid003217 + Task 246 k-point 2 on nid003217 + Task 247 k-point 2 on nid003217 + Task 248 k-point 2 on nid003217 + Task 249 k-point 2 on nid003217 + Task 250 k-point 2 on nid003217 + Task 251 k-point 2 on nid003217 + Task 252 k-point 2 on nid003217 + Task 253 k-point 2 on nid003217 + Task 254 k-point 2 on nid003217 + Task 255 k-point 2 on nid003217 + Task 256 k-point 3 on nid003218 + Task 257 k-point 3 on nid003218 + Task 258 k-point 3 on nid003218 + Task 259 k-point 3 on nid003218 + Task 260 k-point 3 on nid003218 + Task 261 k-point 3 on nid003218 + Task 262 k-point 3 on nid003218 + Task 263 k-point 3 on nid003218 + Task 264 k-point 3 on nid003218 + Task 265 k-point 3 on nid003218 + Task 266 k-point 3 on nid003218 + Task 267 k-point 3 on nid003218 + Task 268 k-point 3 on nid003218 + Task 269 k-point 3 on nid003218 + Task 270 k-point 3 on nid003218 + Task 271 k-point 3 on nid003218 + Task 272 k-point 3 on nid003218 + Task 273 k-point 3 on nid003218 + Task 274 k-point 3 on nid003218 + Task 275 k-point 3 on nid003218 + Task 276 k-point 3 on nid003218 + Task 277 k-point 3 on nid003218 + Task 278 k-point 3 on nid003218 + Task 279 k-point 3 on nid003218 + Task 280 k-point 3 on nid003218 + Task 281 k-point 3 on nid003218 + Task 282 k-point 3 on nid003218 + Task 283 k-point 3 on nid003218 + Task 284 k-point 3 on nid003218 + Task 285 k-point 3 on nid003218 + Task 286 k-point 3 on nid003218 + Task 287 k-point 3 on nid003218 + Task 288 k-point 3 on nid003218 + Task 289 k-point 3 on nid003218 + Task 290 k-point 3 on nid003218 + Task 291 k-point 3 on nid003218 + Task 292 k-point 3 on nid003218 + Task 293 k-point 3 on nid003218 + Task 294 k-point 3 on nid003218 + Task 295 k-point 3 on nid003218 + Task 296 k-point 3 on nid003218 + Task 297 k-point 3 on nid003218 + Task 298 k-point 3 on nid003218 + Task 299 k-point 3 on nid003218 + Task 300 k-point 3 on nid003218 + Task 301 k-point 3 on nid003218 + Task 302 k-point 3 on nid003218 + Task 303 k-point 3 on nid003218 + Task 304 k-point 3 on nid003218 + Task 305 k-point 3 on nid003218 + Task 306 k-point 3 on nid003218 + Task 307 k-point 3 on nid003218 + Task 308 k-point 3 on nid003218 + Task 309 k-point 3 on nid003218 + Task 310 k-point 3 on nid003218 + Task 311 k-point 3 on nid003218 + Task 312 k-point 3 on nid003218 + Task 313 k-point 3 on nid003218 + Task 314 k-point 3 on nid003218 + Task 315 k-point 3 on nid003218 + Task 316 k-point 3 on nid003218 + Task 317 k-point 3 on nid003218 + Task 318 k-point 3 on nid003218 + Task 319 k-point 3 on nid003218 + Task 320 k-point 3 on nid003218 + Task 321 k-point 3 on nid003218 + Task 322 k-point 3 on nid003218 + Task 323 k-point 3 on nid003218 + Task 324 k-point 3 on nid003218 + Task 325 k-point 3 on nid003218 + Task 326 k-point 3 on nid003218 + Task 327 k-point 3 on nid003218 + Task 328 k-point 3 on nid003218 + Task 329 k-point 3 on nid003218 + Task 330 k-point 3 on nid003218 + Task 331 k-point 3 on nid003218 + Task 332 k-point 3 on nid003218 + Task 333 k-point 3 on nid003218 + Task 334 k-point 3 on nid003218 + Task 335 k-point 3 on nid003218 + Task 336 k-point 3 on nid003218 + Task 337 k-point 3 on nid003218 + Task 338 k-point 3 on nid003218 + Task 339 k-point 3 on nid003218 + Task 340 k-point 3 on nid003218 + Task 341 k-point 3 on nid003218 + Task 342 k-point 3 on nid003218 + Task 343 k-point 3 on nid003218 + Task 344 k-point 3 on nid003218 + Task 345 k-point 3 on nid003218 + Task 346 k-point 3 on nid003218 + Task 347 k-point 3 on nid003218 + Task 348 k-point 3 on nid003218 + Task 349 k-point 3 on nid003218 + Task 350 k-point 3 on nid003218 + Task 351 k-point 3 on nid003218 + Task 352 k-point 3 on nid003218 + Task 353 k-point 3 on nid003218 + Task 354 k-point 3 on nid003218 + Task 355 k-point 3 on nid003218 + Task 356 k-point 3 on nid003218 + Task 357 k-point 3 on nid003218 + Task 358 k-point 3 on nid003218 + Task 359 k-point 3 on nid003218 + Task 360 k-point 3 on nid003218 + Task 361 k-point 3 on nid003218 + Task 362 k-point 3 on nid003218 + Task 363 k-point 3 on nid003218 + Task 364 k-point 3 on nid003218 + Task 365 k-point 3 on nid003218 + Task 366 k-point 3 on nid003218 + Task 367 k-point 3 on nid003218 + Task 368 k-point 3 on nid003218 + Task 369 k-point 3 on nid003218 + Task 370 k-point 3 on nid003218 + Task 371 k-point 3 on nid003218 + Task 372 k-point 3 on nid003218 + Task 373 k-point 3 on nid003218 + Task 374 k-point 3 on nid003218 + Task 375 k-point 3 on nid003218 + Task 376 k-point 3 on nid003218 + Task 377 k-point 3 on nid003218 + Task 378 k-point 3 on nid003218 + Task 379 k-point 3 on nid003218 + Task 380 k-point 3 on nid003218 + Task 381 k-point 3 on nid003218 + Task 382 k-point 3 on nid003218 + Task 383 k-point 3 on nid003218 + Task 384 k-point 4 on nid003219 + Task 385 k-point 4 on nid003219 + Task 386 k-point 4 on nid003219 + Task 387 k-point 4 on nid003219 + Task 388 k-point 4 on nid003219 + Task 389 k-point 4 on nid003219 + Task 390 k-point 4 on nid003219 + Task 391 k-point 4 on nid003219 + Task 392 k-point 4 on nid003219 + Task 393 k-point 4 on nid003219 + Task 394 k-point 4 on nid003219 + Task 395 k-point 4 on nid003219 + Task 396 k-point 4 on nid003219 + Task 397 k-point 4 on nid003219 + Task 398 k-point 4 on nid003219 + Task 399 k-point 4 on nid003219 + Task 400 k-point 4 on nid003219 + Task 401 k-point 4 on nid003219 + Task 402 k-point 4 on nid003219 + Task 403 k-point 4 on nid003219 + Task 404 k-point 4 on nid003219 + Task 405 k-point 4 on nid003219 + Task 406 k-point 4 on nid003219 + Task 407 k-point 4 on nid003219 + Task 408 k-point 4 on nid003219 + Task 409 k-point 4 on nid003219 + Task 410 k-point 4 on nid003219 + Task 411 k-point 4 on nid003219 + Task 412 k-point 4 on nid003219 + Task 413 k-point 4 on nid003219 + Task 414 k-point 4 on nid003219 + Task 415 k-point 4 on nid003219 + Task 416 k-point 4 on nid003219 + Task 417 k-point 4 on nid003219 + Task 418 k-point 4 on nid003219 + Task 419 k-point 4 on nid003219 + Task 420 k-point 4 on nid003219 + Task 421 k-point 4 on nid003219 + Task 422 k-point 4 on nid003219 + Task 423 k-point 4 on nid003219 + Task 424 k-point 4 on nid003219 + Task 425 k-point 4 on nid003219 + Task 426 k-point 4 on nid003219 + Task 427 k-point 4 on nid003219 + Task 428 k-point 4 on nid003219 + Task 429 k-point 4 on nid003219 + Task 430 k-point 4 on nid003219 + Task 431 k-point 4 on nid003219 + Task 432 k-point 4 on nid003219 + Task 433 k-point 4 on nid003219 + Task 434 k-point 4 on nid003219 + Task 435 k-point 4 on nid003219 + Task 436 k-point 4 on nid003219 + Task 437 k-point 4 on nid003219 + Task 438 k-point 4 on nid003219 + Task 439 k-point 4 on nid003219 + Task 440 k-point 4 on nid003219 + Task 441 k-point 4 on nid003219 + Task 442 k-point 4 on nid003219 + Task 443 k-point 4 on nid003219 + Task 444 k-point 4 on nid003219 + Task 445 k-point 4 on nid003219 + Task 446 k-point 4 on nid003219 + Task 447 k-point 4 on nid003219 + Task 448 k-point 4 on nid003219 + Task 449 k-point 4 on nid003219 + Task 450 k-point 4 on nid003219 + Task 451 k-point 4 on nid003219 + Task 452 k-point 4 on nid003219 + Task 453 k-point 4 on nid003219 + Task 454 k-point 4 on nid003219 + Task 455 k-point 4 on nid003219 + Task 456 k-point 4 on nid003219 + Task 457 k-point 4 on nid003219 + Task 458 k-point 4 on nid003219 + Task 459 k-point 4 on nid003219 + Task 460 k-point 4 on nid003219 + Task 461 k-point 4 on nid003219 + Task 462 k-point 4 on nid003219 + Task 463 k-point 4 on nid003219 + Task 464 k-point 4 on nid003219 + Task 465 k-point 4 on nid003219 + Task 466 k-point 4 on nid003219 + Task 467 k-point 4 on nid003219 + Task 468 k-point 4 on nid003219 + Task 469 k-point 4 on nid003219 + Task 470 k-point 4 on nid003219 + Task 471 k-point 4 on nid003219 + Task 472 k-point 4 on nid003219 + Task 473 k-point 4 on nid003219 + Task 474 k-point 4 on nid003219 + Task 475 k-point 4 on nid003219 + Task 476 k-point 4 on nid003219 + Task 477 k-point 4 on nid003219 + Task 478 k-point 4 on nid003219 + Task 479 k-point 4 on nid003219 + Task 480 k-point 4 on nid003219 + Task 481 k-point 4 on nid003219 + Task 482 k-point 4 on nid003219 + Task 483 k-point 4 on nid003219 + Task 484 k-point 4 on nid003219 + Task 485 k-point 4 on nid003219 + Task 486 k-point 4 on nid003219 + Task 487 k-point 4 on nid003219 + Task 488 k-point 4 on nid003219 + Task 489 k-point 4 on nid003219 + Task 490 k-point 4 on nid003219 + Task 491 k-point 4 on nid003219 + Task 492 k-point 4 on nid003219 + Task 493 k-point 4 on nid003219 + Task 494 k-point 4 on nid003219 + Task 495 k-point 4 on nid003219 + Task 496 k-point 4 on nid003219 + Task 497 k-point 4 on nid003219 + Task 498 k-point 4 on nid003219 + Task 499 k-point 4 on nid003219 + Task 500 k-point 4 on nid003219 + Task 501 k-point 4 on nid003219 + Task 502 k-point 4 on nid003219 + Task 503 k-point 4 on nid003219 + Task 504 k-point 4 on nid003219 + Task 505 k-point 4 on nid003219 + Task 506 k-point 4 on nid003219 + Task 507 k-point 4 on nid003219 + Task 508 k-point 4 on nid003219 + Task 509 k-point 4 on nid003219 + Task 510 k-point 4 on nid003219 + Task 511 k-point 4 on nid003219 + K-point: 1 Tasks: 128 split into 16 X 8 BLACS grid + Calculating block size based on n_basis = 20278 max_nprow = 16 max_npcol = 8 + ScaLAPACK block size set to: 16 + Allocating 24.844 MB for ovlp + Allocating 24.844 MB for ham + Allocating 24.844 MB for eigenvec + Required Scalapack workspace - INTEGER: 1 REAL: 1 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 164409 + | Maximal batch size: 189 + | Minimal batch size: 1 + | Average batch size: 70.333 + | Standard deviation of batch sizes: 21.823 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Task 0 has 22765 integration points. + Task 1 has 22568 integration points. + Task 2 has 22658 integration points. + Task 3 has 22458 integration points. + Task 4 has 22744 integration points. + Task 5 has 22483 integration points. + Task 6 has 22630 integration points. + Task 7 has 22502 integration points. + Task 8 has 22706 integration points. + Task 9 has 22535 integration points. + Task 10 has 22630 integration points. + Task 11 has 22441 integration points. + Task 12 has 22676 integration points. + Task 13 has 22525 integration points. + Task 14 has 22640 integration points. + Task 15 has 22454 integration points. + Task 16 has 22652 integration points. + Task 17 has 22590 integration points. + Task 18 has 22569 integration points. + Task 19 has 22546 integration points. + Task 20 has 22613 integration points. + Task 21 has 22567 integration points. + Task 22 has 22624 integration points. + Task 23 has 22537 integration points. + Task 24 has 22632 integration points. + Task 25 has 22551 integration points. + Task 26 has 22635 integration points. + Task 27 has 22522 integration points. + Task 28 has 22648 integration points. + Task 29 has 22538 integration points. + Task 30 has 22607 integration points. + Task 31 has 22521 integration points. + Task 32 has 22719 integration points. + Task 33 has 22615 integration points. + Task 34 has 22625 integration points. + Task 35 has 22502 integration points. + Task 36 has 22610 integration points. + Task 37 has 22610 integration points. + Task 38 has 22673 integration points. + Task 39 has 22507 integration points. + Task 40 has 22698 integration points. + Task 41 has 22471 integration points. + Task 42 has 22591 integration points. + Task 43 has 22571 integration points. + Task 44 has 22591 integration points. + Task 45 has 22585 integration points. + Task 46 has 22605 integration points. + Task 47 has 22428 integration points. + Task 48 has 22631 integration points. + Task 49 has 22559 integration points. + Task 50 has 22655 integration points. + Task 51 has 22528 integration points. + Task 52 has 22643 integration points. + Task 53 has 22540 integration points. + Task 54 has 22596 integration points. + Task 55 has 22511 integration points. + Task 56 has 22616 integration points. + Task 57 has 22590 integration points. + Task 58 has 22636 integration points. + Task 59 has 22531 integration points. + Task 60 has 22597 integration points. + Task 61 has 22590 integration points. + Task 62 has 22573 integration points. + Task 63 has 22523 integration points. + Task 64 has 22668 integration points. + Task 65 has 22574 integration points. + Task 66 has 22602 integration points. + Task 67 has 22552 integration points. + Task 68 has 22589 integration points. + Task 69 has 22589 integration points. + Task 70 has 22616 integration points. + Task 71 has 22525 integration points. + Task 72 has 22681 integration points. + Task 73 has 22510 integration points. + Task 74 has 22606 integration points. + Task 75 has 22561 integration points. + Task 76 has 22590 integration points. + Task 77 has 22587 integration points. + Task 78 has 22637 integration points. + Task 79 has 22529 integration points. + Task 80 has 22660 integration points. + Task 81 has 22563 integration points. + Task 82 has 22598 integration points. + Task 83 has 22581 integration points. + Task 84 has 22634 integration points. + Task 85 has 22550 integration points. + Task 86 has 22603 integration points. + Task 87 has 22494 integration points. + Task 88 has 22610 integration points. + Task 89 has 22586 integration points. + Task 90 has 22661 integration points. + Task 91 has 22467 integration points. + Task 92 has 22621 integration points. + Task 93 has 22572 integration points. + Task 94 has 22606 integration points. + Task 95 has 22521 integration points. + Task 96 has 22666 integration points. + Task 97 has 22560 integration points. + Task 98 has 22585 integration points. + Task 99 has 22583 integration points. + Task 100 has 22637 integration points. + Task 101 has 22560 integration points. + Task 102 has 22594 integration points. + Task 103 has 22523 integration points. + Task 104 has 22627 integration points. + Task 105 has 22539 integration points. + Task 106 has 22615 integration points. + Task 107 has 22541 integration points. + Task 108 has 22630 integration points. + Task 109 has 22551 integration points. + Task 110 has 22597 integration points. + Task 111 has 22520 integration points. + Task 112 has 22637 integration points. + Task 113 has 22596 integration points. + Task 114 has 22630 integration points. + Task 115 has 22540 integration points. + Task 116 has 22598 integration points. + Task 117 has 22558 integration points. + Task 118 has 22584 integration points. + Task 119 has 22562 integration points. + Task 120 has 22611 integration points. + Task 121 has 22591 integration points. + Task 122 has 22632 integration points. + Task 123 has 22521 integration points. + Task 124 has 22609 integration points. + Task 125 has 22533 integration points. + Task 126 has 22575 integration points. + Task 127 has 22543 integration points. + Task 128 has 22703 integration points. + Task 129 has 22631 integration points. + Task 130 has 22626 integration points. + Task 131 has 22482 integration points. + Task 132 has 22712 integration points. + Task 133 has 22545 integration points. + Task 134 has 22655 integration points. + Task 135 has 22465 integration points. + Task 136 has 22776 integration points. + Task 137 has 22452 integration points. + Task 138 has 22611 integration points. + Task 139 has 22472 integration points. + Task 140 has 22619 integration points. + Task 141 has 22597 integration points. + Task 142 has 22569 integration points. + Task 143 has 22493 integration points. + Task 144 has 22643 integration points. + Task 145 has 22580 integration points. + Task 146 has 22590 integration points. + Task 147 has 22559 integration points. + Task 148 has 22639 integration points. + Task 149 has 22575 integration points. + Task 150 has 22609 integration points. + Task 151 has 22502 integration points. + Task 152 has 22625 integration points. + Task 153 has 22544 integration points. + Task 154 has 22600 integration points. + Task 155 has 22560 integration points. + Task 156 has 22610 integration points. + Task 157 has 22582 integration points. + Task 158 has 22573 integration points. + Task 159 has 22549 integration points. + Task 160 has 22693 integration points. + Task 161 has 22608 integration points. + Task 162 has 22672 integration points. + Task 163 has 22535 integration points. + Task 164 has 22624 integration points. + Task 165 has 22551 integration points. + Task 166 has 22572 integration points. + Task 167 has 22516 integration points. + Task 168 has 22625 integration points. + Task 169 has 22600 integration points. + Task 170 has 22580 integration points. + Task 171 has 22544 integration points. + Task 172 has 22674 integration points. + Task 173 has 22471 integration points. + Task 174 has 22570 integration points. + Task 175 has 22535 integration points. + Task 176 has 22652 integration points. + Task 177 has 22597 integration points. + Task 178 has 22601 integration points. + Task 179 has 22539 integration points. + Task 180 has 22630 integration points. + Task 181 has 22630 integration points. + Task 182 has 22541 integration points. + Task 183 has 22541 integration points. + Task 184 has 22612 integration points. + Task 185 has 22599 integration points. + Task 186 has 22578 integration points. + Task 187 has 22531 integration points. + Task 188 has 22669 integration points. + Task 189 has 22509 integration points. + Task 190 has 22566 integration points. + Task 191 has 22536 integration points. + Task 192 has 22660 integration points. + Task 193 has 22564 integration points. + Task 194 has 22653 integration points. + Task 195 has 22538 integration points. + Task 196 has 22631 integration points. + Task 197 has 22610 integration points. + Task 198 has 22543 integration points. + Task 199 has 22526 integration points. + Task 200 has 22667 integration points. + Task 201 has 22548 integration points. + Task 202 has 22600 integration points. + Task 203 has 22555 integration points. + Task 204 has 22596 integration points. + Task 205 has 22571 integration points. + Task 206 has 22597 integration points. + Task 207 has 22499 integration points. + Task 208 has 22717 integration points. + Task 209 has 22532 integration points. + Task 210 has 22568 integration points. + Task 211 has 22547 integration points. + Task 212 has 22659 integration points. + Task 213 has 22601 integration points. + Task 214 has 22638 integration points. + Task 215 has 22459 integration points. + Task 216 has 22597 integration points. + Task 217 has 22575 integration points. + Task 218 has 22592 integration points. + Task 219 has 22561 integration points. + Task 220 has 22654 integration points. + Task 221 has 22534 integration points. + Task 222 has 22553 integration points. + Task 223 has 22547 integration points. + Task 224 has 22638 integration points. + Task 225 has 22612 integration points. + Task 226 has 22580 integration points. + Task 227 has 22548 integration points. + Task 228 has 22635 integration points. + Task 229 has 22587 integration points. + Task 230 has 22601 integration points. + Task 231 has 22542 integration points. + Task 232 has 22646 integration points. + Task 233 has 22585 integration points. + Task 234 has 22592 integration points. + Task 235 has 22548 integration points. + Task 236 has 22580 integration points. + Task 237 has 22564 integration points. + Task 238 has 22595 integration points. + Task 239 has 22541 integration points. + Task 240 has 22651 integration points. + Task 241 has 22545 integration points. + Task 242 has 22644 integration points. + Task 243 has 22522 integration points. + Task 244 has 22618 integration points. + Task 245 has 22535 integration points. + Task 246 has 22599 integration points. + Task 247 has 22534 integration points. + Task 248 has 22684 integration points. + Task 249 has 22511 integration points. + Task 250 has 22635 integration points. + Task 251 has 22509 integration points. + Task 252 has 22640 integration points. + Task 253 has 22568 integration points. + Task 254 has 22606 integration points. + Task 255 has 22493 integration points. + Task 256 has 22626 integration points. + Task 257 has 22621 integration points. + Task 258 has 22640 integration points. + Task 259 has 22548 integration points. + Task 260 has 22593 integration points. + Task 261 has 22559 integration points. + Task 262 has 22595 integration points. + Task 263 has 22550 integration points. + Task 264 has 22649 integration points. + Task 265 has 22574 integration points. + Task 266 has 22632 integration points. + Task 267 has 22534 integration points. + Task 268 has 22619 integration points. + Task 269 has 22591 integration points. + Task 270 has 22596 integration points. + Task 271 has 22528 integration points. + Task 272 has 22692 integration points. + Task 273 has 22558 integration points. + Task 274 has 22610 integration points. + Task 275 has 22531 integration points. + Task 276 has 22591 integration points. + Task 277 has 22568 integration points. + Task 278 has 22648 integration points. + Task 279 has 22478 integration points. + Task 280 has 22635 integration points. + Task 281 has 22557 integration points. + Task 282 has 22581 integration points. + Task 283 has 22563 integration points. + Task 284 has 22653 integration points. + Task 285 has 22560 integration points. + Task 286 has 22576 integration points. + Task 287 has 22546 integration points. + Task 288 has 22612 integration points. + Task 289 has 22585 integration points. + Task 290 has 22619 integration points. + Task 291 has 22562 integration points. + Task 292 has 22641 integration points. + Task 293 has 22553 integration points. + Task 294 has 22556 integration points. + Task 295 has 22553 integration points. + Task 296 has 22634 integration points. + Task 297 has 22586 integration points. + Task 298 has 22599 integration points. + Task 299 has 22572 integration points. + Task 300 has 22621 integration points. + Task 301 has 22545 integration points. + Task 302 has 22562 integration points. + Task 303 has 22559 integration points. + Task 304 has 22611 integration points. + Task 305 has 22574 integration points. + Task 306 has 22626 integration points. + Task 307 has 22520 integration points. + Task 308 has 22610 integration points. + Task 309 has 22567 integration points. + Task 310 has 22620 integration points. + Task 311 has 22534 integration points. + Task 312 has 22650 integration points. + Task 313 has 22541 integration points. + Task 314 has 22624 integration points. + Task 315 has 22534 integration points. + Task 316 has 22647 integration points. + Task 317 has 22530 integration points. + Task 318 has 22565 integration points. + Task 319 has 22519 integration points. + Task 320 has 22641 integration points. + Task 321 has 22585 integration points. + Task 322 has 22619 integration points. + Task 323 has 22544 integration points. + Task 324 has 22664 integration points. + Task 325 has 22559 integration points. + Task 326 has 22569 integration points. + Task 327 has 22544 integration points. + Task 328 has 22662 integration points. + Task 329 has 22586 integration points. + Task 330 has 22615 integration points. + Task 331 has 22513 integration points. + Task 332 has 22587 integration points. + Task 333 has 22580 integration points. + Task 334 has 22579 integration points. + Task 335 has 22578 integration points. + Task 336 has 22627 integration points. + Task 337 has 22585 integration points. + Task 338 has 22663 integration points. + Task 339 has 22480 integration points. + Task 340 has 22603 integration points. + Task 341 has 22593 integration points. + Task 342 has 22595 integration points. + Task 343 has 22546 integration points. + Task 344 has 22626 integration points. + Task 345 has 22582 integration points. + Task 346 has 22608 integration points. + Task 347 has 22506 integration points. + Task 348 has 22629 integration points. + Task 349 has 22553 integration points. + Task 350 has 22623 integration points. + Task 351 has 22505 integration points. + Task 352 has 22666 integration points. + Task 353 has 22573 integration points. + Task 354 has 22582 integration points. + Task 355 has 22537 integration points. + Task 356 has 22653 integration points. + Task 357 has 22558 integration points. + Task 358 has 22568 integration points. + Task 359 has 22552 integration points. + Task 360 has 22651 integration points. + Task 361 has 22567 integration points. + Task 362 has 22615 integration points. + Task 363 has 22515 integration points. + Task 364 has 22625 integration points. + Task 365 has 22570 integration points. + Task 366 has 22597 integration points. + Task 367 has 22534 integration points. + Task 368 has 22644 integration points. + Task 369 has 22541 integration points. + Task 370 has 22633 integration points. + Task 371 has 22537 integration points. + Task 372 has 22606 integration points. + Task 373 has 22584 integration points. + Task 374 has 22597 integration points. + Task 375 has 22521 integration points. + Task 376 has 22658 integration points. + Task 377 has 22529 integration points. + Task 378 has 22582 integration points. + Task 379 has 22541 integration points. + Task 380 has 22604 integration points. + Task 381 has 22573 integration points. + Task 382 has 22584 integration points. + Task 383 has 22537 integration points. + Task 384 has 22634 integration points. + Task 385 has 22602 integration points. + Task 386 has 22612 integration points. + Task 387 has 22570 integration points. + Task 388 has 22626 integration points. + Task 389 has 22582 integration points. + Task 390 has 22604 integration points. + Task 391 has 22539 integration points. + Task 392 has 22616 integration points. + Task 393 has 22565 integration points. + Task 394 has 22634 integration points. + Task 395 has 22527 integration points. + Task 396 has 22613 integration points. + Task 397 has 22575 integration points. + Task 398 has 22590 integration points. + Task 399 has 22542 integration points. + Task 400 has 22623 integration points. + Task 401 has 22613 integration points. + Task 402 has 22625 integration points. + Task 403 has 22529 integration points. + Task 404 has 22614 integration points. + Task 405 has 22577 integration points. + Task 406 has 22580 integration points. + Task 407 has 22554 integration points. + Task 408 has 22659 integration points. + Task 409 has 22559 integration points. + Task 410 has 22607 integration points. + Task 411 has 22554 integration points. + Task 412 has 22596 integration points. + Task 413 has 22568 integration points. + Task 414 has 22603 integration points. + Task 415 has 22507 integration points. + Task 416 has 22704 integration points. + Task 417 has 22566 integration points. + Task 418 has 22646 integration points. + Task 419 has 22500 integration points. + Task 420 has 22642 integration points. + Task 421 has 22609 integration points. + Task 422 has 22588 integration points. + Task 423 has 22502 integration points. + Task 424 has 22698 integration points. + Task 425 has 22519 integration points. + Task 426 has 22600 integration points. + Task 427 has 22520 integration points. + Task 428 has 22590 integration points. + Task 429 has 22546 integration points. + Task 430 has 22631 integration points. + Task 431 has 22491 integration points. + Task 432 has 22719 integration points. + Task 433 has 22567 integration points. + Task 434 has 22567 integration points. + Task 435 has 22518 integration points. + Task 436 has 22622 integration points. + Task 437 has 22542 integration points. + Task 438 has 22696 integration points. + Task 439 has 22457 integration points. + Task 440 has 22610 integration points. + Task 441 has 22578 integration points. + Task 442 has 22635 integration points. + Task 443 has 22533 integration points. + Task 444 has 22603 integration points. + Task 445 has 22569 integration points. + Task 446 has 22677 integration points. + Task 447 has 22447 integration points. + Task 448 has 22680 integration points. + Task 449 has 22573 integration points. + Task 450 has 22618 integration points. + Task 451 has 22522 integration points. + Task 452 has 22638 integration points. + Task 453 has 22541 integration points. + Task 454 has 22596 integration points. + Task 455 has 22556 integration points. + Task 456 has 22631 integration points. + Task 457 has 22579 integration points. + Task 458 has 22599 integration points. + Task 459 has 22563 integration points. + Task 460 has 22594 integration points. + Task 461 has 22555 integration points. + Task 462 has 22583 integration points. + Task 463 has 22536 integration points. + Task 464 has 22617 integration points. + Task 465 has 22600 integration points. + Task 466 has 22598 integration points. + Task 467 has 22586 integration points. + Task 468 has 22589 integration points. + Task 469 has 22577 integration points. + Task 470 has 22614 integration points. + Task 471 has 22520 integration points. + Task 472 has 22629 integration points. + Task 473 has 22592 integration points. + Task 474 has 22627 integration points. + Task 475 has 22496 integration points. + Task 476 has 22627 integration points. + Task 477 has 22521 integration points. + Task 478 has 22591 integration points. + Task 479 has 22522 integration points. + Task 480 has 22677 integration points. + Task 481 has 22558 integration points. + Task 482 has 22638 integration points. + Task 483 has 22548 integration points. + Task 484 has 22625 integration points. + Task 485 has 22527 integration points. + Task 486 has 22572 integration points. + Task 487 has 22541 integration points. + Task 488 has 22657 integration points. + Task 489 has 22547 integration points. + Task 490 has 22610 integration points. + Task 491 has 22537 integration points. + Task 492 has 22637 integration points. + Task 493 has 22540 integration points. + Task 494 has 22619 integration points. + Task 495 has 22497 integration points. + Task 496 has 22660 integration points. + Task 497 has 22615 integration points. + Task 498 has 22627 integration points. + Task 499 has 22476 integration points. + Task 500 has 22726 integration points. + Task 501 has 22477 integration points. + Task 502 has 22636 integration points. + Task 503 has 22502 integration points. + Task 504 has 22616 integration points. + Task 505 has 22559 integration points. + Task 506 has 22613 integration points. + Task 507 has 22557 integration points. + Task 508 has 22603 integration points. + Task 509 has 22534 integration points. + Task 510 has 22684 integration points. + Task 511 has 22427 integration points. + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | initialize_grid_storage: Actual outermost partition radius vs. multipole_radius_free + | (-- VB: in principle, multipole_radius_free should be larger, hence this output) + | Species 1: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.029870734432609 AA. + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.064445521808699 AA. + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: Confinement radius = 6.000000000000000 AA, multipole_radius_free = 6.038841212042898 AA. + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 36259.34 kbyte instead of 78927.05 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8191154 + | Numerical average free-atom electrostatic potential : -6.17406976 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0033355864 + | Charge integration error : 0.0033355864 + | Normalization factor for density and gradient : 0.9999997725 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0033355864 + | Charge integration error : 0.0033355864 + | Normalization factor for density and gradient : 0.9999997725 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2083 + use_local_index: Max. local matrix size = 7667974 + Task: 0 matrix size: 2667382 + Task: 1 matrix size: 3499381 + Task: 2 matrix size: 2602946 + Task: 3 matrix size: 3300267 + Task: 4 matrix size: 2532519 + Task: 5 matrix size: 3246408 + Task: 6 matrix size: 2407675 + Task: 7 matrix size: 3119506 + Task: 8 matrix size: 4477243 + Task: 9 matrix size: 4609014 + Task: 10 matrix size: 4148061 + Task: 11 matrix size: 4291606 + Task: 12 matrix size: 4230428 + Task: 13 matrix size: 4462910 + Task: 14 matrix size: 4260382 + Task: 15 matrix size: 4474085 + Task: 16 matrix size: 6432681 + Task: 17 matrix size: 7503786 + Task: 18 matrix size: 6223452 + Task: 19 matrix size: 7108026 + Task: 20 matrix size: 6109610 + Task: 21 matrix size: 7276512 + Task: 22 matrix size: 6014024 + Task: 23 matrix size: 7207391 + Task: 24 matrix size: 6391954 + Task: 25 matrix size: 6766378 + Task: 26 matrix size: 5974083 + Task: 27 matrix size: 7370864 + Task: 28 matrix size: 6395958 + Task: 29 matrix size: 7045039 + Task: 30 matrix size: 6032974 + Task: 31 matrix size: 7036488 + Task: 32 matrix size: 2732632 + Task: 33 matrix size: 3914298 + Task: 34 matrix size: 3354824 + Task: 35 matrix size: 3471708 + Task: 36 matrix size: 4542213 + Task: 37 matrix size: 4357652 + Task: 38 matrix size: 4385578 + Task: 39 matrix size: 4533514 + Task: 40 matrix size: 2459221 + Task: 41 matrix size: 3723179 + Task: 42 matrix size: 3425234 + Task: 43 matrix size: 3434847 + Task: 44 matrix size: 4279956 + Task: 45 matrix size: 4654183 + Task: 46 matrix size: 4318241 + Task: 47 matrix size: 4470174 + Task: 48 matrix size: 6395697 + Task: 49 matrix size: 7483062 + Task: 50 matrix size: 6813492 + Task: 51 matrix size: 6844292 + Task: 52 matrix size: 6319798 + Task: 53 matrix size: 7260808 + Task: 54 matrix size: 5766914 + Task: 55 matrix size: 7037232 + Task: 56 matrix size: 6312797 + Task: 57 matrix size: 7145591 + Task: 58 matrix size: 6110767 + Task: 59 matrix size: 7251958 + Task: 60 matrix size: 5902006 + Task: 61 matrix size: 7225736 + Task: 62 matrix size: 5828401 + Task: 63 matrix size: 7048997 + Task: 64 matrix size: 7484751 + Task: 65 matrix size: 7476860 + Task: 66 matrix size: 7593056 + Task: 67 matrix size: 7634293 + Task: 68 matrix size: 7145861 + Task: 69 matrix size: 7242103 + Task: 70 matrix size: 7310379 + Task: 71 matrix size: 7195894 + Task: 72 matrix size: 7023670 + Task: 73 matrix size: 6805997 + Task: 74 matrix size: 7171818 + Task: 75 matrix size: 6838741 + Task: 76 matrix size: 7122207 + Task: 77 matrix size: 6620199 + Task: 78 matrix size: 6728442 + Task: 79 matrix size: 6724224 + Task: 80 matrix size: 7201782 + Task: 81 matrix size: 7035931 + Task: 82 matrix size: 7242292 + Task: 83 matrix size: 6888243 + Task: 84 matrix size: 6764974 + Task: 85 matrix size: 6611592 + Task: 86 matrix size: 7098054 + Task: 87 matrix size: 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4060515 + Task: 421 matrix size: 4464499 + Task: 422 matrix size: 4167195 + Task: 423 matrix size: 4399159 + Task: 424 matrix size: 4369223 + Task: 425 matrix size: 4064281 + Task: 426 matrix size: 4140176 + Task: 427 matrix size: 4185714 + Task: 428 matrix size: 4363614 + Task: 429 matrix size: 4378849 + Task: 430 matrix size: 4237519 + Task: 431 matrix size: 4246046 + Task: 432 matrix size: 3276073 + Task: 433 matrix size: 3184403 + Task: 434 matrix size: 3165436 + Task: 435 matrix size: 3483297 + Task: 436 matrix size: 4049586 + Task: 437 matrix size: 3746418 + Task: 438 matrix size: 3036397 + Task: 439 matrix size: 1628923 + Task: 440 matrix size: 3140646 + Task: 441 matrix size: 3364652 + Task: 442 matrix size: 3547546 + Task: 443 matrix size: 3285757 + Task: 444 matrix size: 3675849 + Task: 445 matrix size: 3838121 + Task: 446 matrix size: 2379201 + Task: 447 matrix size: 2522466 + Task: 448 matrix size: 7272417 + Task: 449 matrix size: 5853008 + Task: 450 matrix size: 7296248 + 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matrix size: 4133458 + Task: 482 matrix size: 4310914 + Task: 483 matrix size: 4045390 + Task: 484 matrix size: 4304691 + Task: 485 matrix size: 4139820 + Task: 486 matrix size: 4127662 + Task: 487 matrix size: 4475420 + Task: 488 matrix size: 4522774 + Task: 489 matrix size: 4141434 + Task: 490 matrix size: 4364439 + Task: 491 matrix size: 4224051 + Task: 492 matrix size: 4269142 + Task: 493 matrix size: 4060668 + Task: 494 matrix size: 4537668 + Task: 495 matrix size: 4454643 + Task: 496 matrix size: 3423553 + Task: 497 matrix size: 3785813 + Task: 498 matrix size: 3453040 + Task: 499 matrix size: 3317665 + Task: 500 matrix size: 3849693 + Task: 501 matrix size: 4061842 + Task: 502 matrix size: 2367231 + Task: 503 matrix size: 2722220 + Task: 504 matrix size: 3280806 + Task: 505 matrix size: 3098880 + Task: 506 matrix size: 3197818 + Task: 507 matrix size: 3212653 + Task: 508 matrix size: 3375429 + Task: 509 matrix size: 3850842 + Task: 510 matrix size: 2774397 + Task: 511 matrix size: 1435603 + Integrating Hamiltonian matrix: batch-based integration. + Time summed over all CPUs for integration: real work 12213.218 s, elapsed 16279.666 s + | Time get_set_sparse_local_matrix_scalapack: 1.192572 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.074 s + Integrating overlap matrix with load balancing + Time summed over all CPUs for integration: real work 8833.913 s, elapsed 10139.250 s + | Time get_set_full_local_matrix_scalapack: 1.569779 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1188E-03, 0.2193E+02 + Finished singularity check of overlap matrix + | Time : 12.211 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time : 12.152 s + Finished transformation to standard eigenproblem + | Time : 6.759 s + Finished solving standard eigenproblem + | Time : 21.448 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.08324548 eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.732292 -8945.26079 + 2 2.00000 -328.730570 -8945.21395 + 3 2.00000 -328.730570 -8945.21395 + 4 2.00000 -328.730570 -8945.21395 + 5 2.00000 -328.730560 -8945.21367 + 6 2.00000 -328.730560 -8945.21367 + 7 2.00000 -328.730560 -8945.21367 + 8 2.00000 -328.730560 -8945.21367 + 9 2.00000 -328.730560 -8945.21367 + 10 2.00000 -328.730560 -8945.21367 + 11 2.00000 -328.730560 -8945.21367 + 12 2.00000 -328.730560 -8945.21367 + 13 2.00000 -328.730560 -8945.21367 + 14 2.00000 -328.730560 -8945.21367 + 15 2.00000 -328.730560 -8945.21367 + 16 2.00000 -328.730560 -8945.21367 + 17 2.00000 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25.36429 + 10106 0.00000 0.932121 25.36430 + 10107 0.00000 0.932122 25.36433 + 10108 0.00000 0.932174 25.36573 + 10109 0.00000 0.932174 25.36574 + 10110 0.00000 0.932245 25.36767 + 10111 0.00000 0.932344 25.37038 + 10112 0.00000 0.932365 25.37095 + 10113 0.00000 0.932367 25.37099 + 10114 0.00000 0.932776 25.38213 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.08634464 eV (relative to internal zero) + | Occupation number: 1.33882262 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.07698898 eV (relative to internal zero) + | Occupation number: 0.37626309 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00935566 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + Calculating total energy contributions from superposition of free atom densities. + + Total energy components: + | Sum of eigenvalues : -487791.30381377 Ha -13273476.72383271 eV + | XC energy correction : -34302.29786373 Ha -933413.01640342 eV + | XC potential correction : 44575.78006839 Ha 1212968.69082832 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : -0.00000000 Ha -0.00000000 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00026693 Ha -0.00726365 eV + | --------------------------- + | Total energy : -839824.35633366 Ha -22852783.47266023 eV + | Total energy, T -> 0 : -839824.35660059 Ha -22852783.47992389 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839824.35686753 Ha -22852783.48718753 eV + + Derived energy quantities: + | Kinetic energy : 852430.95080141 Ha 23195826.36195782 eV + | Electrostatic energy : -1657953.00927134 Ha -45115196.81821463 eV + | Energy correction for multipole + | error in Hartree potential : 0.00000000 Ha 0.00000000 eV + | Sum of eigenvalues per atom : -26180.42746318 eV + | Total energy (T->0) per atom : -45074.52362904 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.52364337 eV + Initialize hartree_potential_storage + Max. number of atoms included in rho_multipole: 507 + + End scf initialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. initialization : 170.119 s 174.821 s + | Boundary condition initialization : 2.657 s 2.654 s + | Relaxation initialization : 0.746 s 0.755 s + | Integration : 55.643 s 55.648 s + | Solution of K.-S. eqns. : 56.095 s 56.102 s + | Grid partitioning : 9.450 s 9.445 s + | Preloading free-atom quantities on grid : 7.636 s 7.635 s + | Free-atom superposition energy : 0.502 s 0.503 s + | Total energy evaluation : 0.006 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.343 MB (on task 511) + | Maximum: 103.902 MB (on task 17) + | Average: 97.501 MB + | Peak value for overall tracked memory usage: + | Minimum: 136.903 MB (on task 439 after allocating ham_ovlp_work) + | Maximum: 203.781 MB (on task 380 after allocating wave) + | Average: 186.539 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 57.151 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.810749 s + Time summed over all CPUs for getting density from density matrix: real work 17912.091 s, elapsed 25418.914 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 54.540 s 54.541 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240613, Time : 124702.079 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0548115979 + | Charge integration error : 0.0548115979 + | Normalization factor for density and gradient : 0.9999962609 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.119681E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.177724E-06 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.119686E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00275417 eV/Angstrom + | Dipole correction potential jump : 0.29467577 eV + Time summed over all CPUs for potential: real work 3672.079 s, elapsed 15602.235 s + | RMS charge density error from multipole expansion : 0.296736E-02 + | Average real-space part of the electrostatic potential : -0.02354904 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.056 s + Integrating Hamiltonian matrix: 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10031 0.00000 0.897381 24.41899 + 10032 0.00000 0.897404 24.41959 + 10033 0.00000 0.897407 24.41970 + 10034 0.00000 0.898194 24.44110 + 10035 0.00000 0.899410 24.47419 + 10036 0.00000 0.899842 24.48594 + 10037 0.00000 0.899849 24.48613 + 10038 0.00000 0.900144 24.49417 + 10039 0.00000 0.900231 24.49653 + 10040 0.00000 0.900231 24.49654 + 10041 0.00000 0.900376 24.50048 + 10042 0.00000 0.900674 24.50859 + 10043 0.00000 0.900682 24.50880 + 10044 0.00000 0.901345 24.52686 + 10045 0.00000 0.902655 24.56250 + 10046 0.00000 0.902657 24.56254 + 10047 0.00000 0.902911 24.56946 + 10048 0.00000 0.902912 24.56949 + 10049 0.00000 0.902936 24.57015 + 10050 0.00000 0.903053 24.57333 + 10051 0.00000 0.903054 24.57335 + 10052 0.00000 0.903075 24.57393 + 10053 0.00000 0.903117 24.57507 + 10054 0.00000 0.903210 24.57758 + 10055 0.00000 0.903214 24.57771 + 10056 0.00000 0.905051 24.62770 + 10057 0.00000 0.906824 24.67594 + 10058 0.00000 0.906826 24.67598 + 10059 0.00000 0.908340 24.71719 + 10060 0.00000 0.908500 24.72154 + 10061 0.00000 0.908503 24.72164 + 10062 0.00000 0.909615 24.75188 + 10063 0.00000 0.909622 24.75207 + 10064 0.00000 0.909803 24.75701 + 10065 0.00000 0.909967 24.76146 + 10066 0.00000 0.910510 24.77623 + 10067 0.00000 0.910512 24.77628 + 10068 0.00000 0.911207 24.79520 + 10069 0.00000 0.911208 24.79524 + 10070 0.00000 0.911385 24.80005 + 10071 0.00000 0.911563 24.80490 + 10072 0.00000 0.911564 24.80493 + 10073 0.00000 0.912699 24.83580 + 10074 0.00000 0.912699 24.83581 + 10075 0.00000 0.912827 24.83928 + 10076 0.00000 0.912883 24.84082 + 10077 0.00000 0.912931 24.84213 + 10078 0.00000 0.912931 24.84213 + 10079 0.00000 0.913114 24.84709 + 10080 0.00000 0.913334 24.85308 + 10081 0.00000 0.913597 24.86025 + 10082 0.00000 0.913600 24.86033 + 10083 0.00000 0.914718 24.89074 + 10084 0.00000 0.914720 24.89080 + 10085 0.00000 0.917510 24.96672 + 10086 0.00000 0.917555 24.96793 + 10087 0.00000 0.917564 24.96818 + 10088 0.00000 0.918487 24.99330 + 10089 0.00000 0.918489 24.99337 + 10090 0.00000 0.919767 25.02814 + 10091 0.00000 0.919770 25.02821 + 10092 0.00000 0.920551 25.04947 + 10093 0.00000 0.920997 25.06160 + 10094 0.00000 0.920998 25.06162 + 10095 0.00000 0.921714 25.08113 + 10096 0.00000 0.922105 25.09175 + 10097 0.00000 0.922219 25.09486 + 10098 0.00000 0.922219 25.09487 + 10099 0.00000 0.922271 25.09626 + 10100 0.00000 0.922341 25.09817 + 10101 0.00000 0.922342 25.09820 + 10102 0.00000 0.922527 25.10324 + 10103 0.00000 0.922615 25.10564 + 10104 0.00000 0.922616 25.10566 + 10105 0.00000 0.922799 25.11063 + 10106 0.00000 0.922799 25.11065 + 10107 0.00000 0.922953 25.11483 + 10108 0.00000 0.922954 25.11485 + 10109 0.00000 0.922954 25.11486 + 10110 0.00000 0.922987 25.11576 + 10111 0.00000 0.923011 25.11640 + 10112 0.00000 0.923071 25.11803 + 10113 0.00000 0.923073 25.11808 + 10114 0.00000 0.923383 25.12653 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.54774742 eV (relative to internal zero) + | Occupation number: 1.64568367 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.53270648 eV (relative to internal zero) + | Occupation number: 0.22980534 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01504094 eV between HOMO at k-point 2 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02229986 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: 0.18181451 eV + | Potential vacuum level, "lower" slab surface: -0.11286126 eV + | Work function ("upper" slab surface) : 4.72301236 eV + | Work function ("lower" slab surface) : 4.42833659 eV + | VBM (reference: upper vacuum level) : 4.72956193 eV + | CBM (reference: upper vacuum level) : 4.71452099 eV + + Total energy components: + | Sum of eigenvalues : -488138.07016569 Ha -13282912.71636664 eV + | XC energy correction : -34286.35798155 Ha -932979.27014071 eV + | XC potential correction : 44554.96524108 Ha 1212402.29055918 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 356.54564689 Ha 9702.10068929 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017446 Ha -0.00474727 eV + | --------------------------- + | Total energy : -839819.45198383 Ha -22852650.01851129 eV + | Total energy, T -> 0 : -839819.45215829 Ha -22852650.02325856 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839819.45233275 Ha -22852650.02800583 eV + + Derived energy quantities: + | Kinetic energy : 852286.41170149 Ha 23191893.25293448 eV + | Electrostatic energy : -1657819.50570376 Ha -45111564.00130506 eV + | Energy correction for multipole + | error in Hartree potential : -0.00228718 Ha -0.06223738 eV + | Sum of eigenvalues per atom : -26199.03888830 eV + | Total energy (T->0) per atom : -45074.26040090 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.26041027 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.886881 s + Time summed over all CPUs for getting density from density matrix: real work 18096.688 s, elapsed 19238.455 s + Integration grid: deviation in total charge ( - N_e) = 2.546585E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7598E+01 + | Change of sum of eigenvalues : -0.9436E+04 eV + | Change of total energy : 0.1335E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 140.995 s 141.009 s + | Charge density update : 42.313 s 42.315 s + | Density mixing & preconditioning : 7.671 s 7.671 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 30.654 s 30.656 s + | Integration : 27.037 s 27.039 s + | Solution of K.-S. eqns. : 33.145 s 33.151 s + | Total energy evaluation : 0.032 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.343 MB (on task 511) + | Maximum: 103.902 MB (on task 17) + | Average: 97.501 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.212 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 57.854 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240613, Time : 124923.137 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.2217338027 + | Charge integration error : 0.2217338027 + | Normalization factor for density and gradient : 0.9999848741 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.226405E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.136805E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.226401E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.12635257 eV/Angstrom + | Dipole correction potential jump : -13.51878066 eV + Time summed over all CPUs for potential: real work 3896.287 s, elapsed 4160.242 s + | RMS charge density error from multipole expansion : 0.151904E-01 + | Average real-space part of the electrostatic potential : -0.11565021 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11782.109 s, elapsed 12564.341 s + | Time get_set_full_local_matrix_scalapack: 1.915812 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.808 s + Finished solving standard eigenproblem + | Time : 21.403 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -0.77134048 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -0.77900154 eV (relative to internal zero) + | Occupation number: 1.72138556 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -0.77023798 eV (relative to internal zero) + | Occupation number: 0.87609848 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00876356 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Checking to see if s.c.f. parameters should be adjusted. + Adjusted the Pulay mixing parameter (charge_mix_param) for an expected low-gap system. New value: 0.020000 . + + Total energy components: + | Sum of eigenvalues : -488235.67419397 Ha -13285568.65710882 eV + | XC energy correction : -34227.87727716 Ha -931387.92920757 eV + | XC potential correction : 44478.57436206 Ha 1210323.58897775 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 385.27171648 Ha 10483.77681408 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00064622 Ha -0.01758465 eV + | --------------------------- + | Total energy : -839906.24011715 Ha -22855011.64377697 eV + | Total energy, T -> 0 : -839906.24076337 Ha -22855011.66136162 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839906.24140959 Ha -22855011.67894627 eV + + Derived energy quantities: + | Kinetic energy : 851669.47660299 Ha 23175105.59475761 eV + | Electrostatic energy : -1657347.83944297 Ha -45098729.30932702 eV + | Energy correction for multipole + | error in Hartree potential : -0.01714877 Ha -0.46664181 eV + | Sum of eigenvalues per atom : -26204.27743019 eV + | Total energy (T->0) per atom : -45078.91846422 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45078.91849891 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.311 s + | Time get_set_full_local_matrix_scalapack: 1.883509 s + Time summed over all CPUs for getting density from density matrix: real work 18072.450 s, elapsed 19154.137 s + Integration grid: deviation in total charge ( - N_e) = 2.364686E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6106E+01 + | Change of sum of eigenvalues : -0.2656E+04 eV + | Change of total energy : -0.2362E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 116.882 s 116.849 s + | Charge density update : 42.167 s 42.170 s + | Density mixing & preconditioning : 7.705 s 7.660 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 8.247 s 8.248 s + | Integration : 24.645 s 24.646 s + | Solution of K.-S. eqns. : 33.978 s 33.983 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.344 MB (on task 511) + | Maximum: 103.903 MB (on task 17) + | Average: 97.502 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.236 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240613, Time : 125120.001 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0068792441 + | Charge integration error : 0.0068792441 + | Normalization factor for density and gradient : 0.9999995307 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.176726E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.166608E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.176744E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01469701 eV/Angstrom + | Dipole correction potential jump : -1.57247005 eV + Time summed over all CPUs for potential: real work 3887.925 s, elapsed 4154.160 s + | RMS charge density error from multipole expansion : 0.147597E-01 + | Average real-space part of the electrostatic potential : -0.11512778 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11781.121 s, elapsed 12560.888 s + | Time get_set_full_local_matrix_scalapack: 1.985701 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.825 s + Finished solving standard eigenproblem + | Time : 21.280 s + Finished back-transformation of eigenvectors + | Time : 3.056 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -5.13049062 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.14217723 eV (relative to internal zero) + | Occupation number: 1.90161554 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.12723696 eV (relative to internal zero) + | Occupation number: 0.64541830 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01494027 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01893132 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488943.19620167 Ha -13304821.31050267 eV + | XC energy correction : -34226.21792377 Ha -931342.77590443 eV + | XC potential correction : 44476.41233093 Ha 1210264.75711752 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 1187.83936731 Ha 32322.75374814 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00020078 Ha -0.00546353 eV + | --------------------------- + | Total energy : -839811.69715175 Ha -22852438.99879384 eV + | Total energy, T -> 0 : -839811.69735253 Ha -22852439.00425737 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839811.69755331 Ha -22852439.00972090 eV + + Derived energy quantities: + | Kinetic energy : 851735.37295331 Ha 23176898.72568344 eV + | Electrostatic energy : -1657320.85218129 Ha -45097994.94857284 eV + | Energy correction for multipole + | error in Hartree potential : -0.01393439 Ha -0.37917406 eV + | Sum of eigenvalues per atom : -26242.25110553 eV + | Total energy (T->0) per atom : -45073.84418986 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.84420063 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.496 s + | Time get_set_full_local_matrix_scalapack: 1.693789 s + Time summed over all CPUs for getting density from density matrix: real work 18090.153 s, elapsed 19249.767 s + Integration grid: deviation in total charge ( - N_e) = 2.564775E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1766E+02 + | Change of sum of eigenvalues : -0.1925E+05 eV + | Change of total energy : 0.2573E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 116.951 s 116.952 s + | Charge density update : 42.355 s 42.358 s + | Density mixing & preconditioning : 7.626 s 7.615 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.220 s 8.220 s + | Integration : 24.637 s 24.639 s + | Solution of K.-S. eqns. : 33.974 s 33.980 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.344 MB (on task 511) + | Maximum: 103.904 MB (on task 17) + | Average: 97.503 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.236 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240613, Time : 125317.001 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0161206806 + | Charge integration error : 0.0161206806 + | Normalization factor for density and gradient : 0.9999989003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.109975E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.145519E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.109977E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00333995 eV/Angstrom + | Dipole correction potential jump : 0.35734917 eV + Time summed over all CPUs for potential: real work 3896.258 s, elapsed 4154.911 s + | RMS charge density error from multipole expansion : 0.153328E-01 + | Average real-space part of the electrostatic potential : -0.11879660 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11781.614 s, elapsed 12576.747 s + | Time get_set_full_local_matrix_scalapack: 1.971756 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.853 s + Finished solving standard eigenproblem + | Time : 21.326 s + Finished back-transformation of eigenvectors + | Time : 3.060 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.51391023 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.51597682 eV (relative to internal zero) + | Occupation number: 1.22991230 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.50560306 eV (relative to internal zero) + | Occupation number: 0.24007036 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01037376 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01945849 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -489109.27585791 Ha -13309340.56788618 eV + | XC energy correction : -34224.52428524 Ha -931296.68965515 eV + | XC potential correction : 44474.19706076 Ha 1210204.47654904 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 1356.48848184 Ha 36911.92964922 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015507 Ha -0.00421961 eV + | --------------------------- + | Total energy : -839809.64932510 Ha -22852383.27459549 eV + | Total energy, T -> 0 : -839809.64948017 Ha -22852383.27881511 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.64963524 Ha -22852383.28303472 eV + + Derived energy quantities: + | Kinetic energy : 851725.99464973 Ha 23176643.52905886 eV + | Electrostatic energy : -1657311.11968960 Ha -45097730.11399920 eV + | Energy correction for multipole + | error in Hartree potential : -0.01515807 Ha -0.41247196 eV + | Sum of eigenvalues per atom : -26251.16482818 eV + | Total energy (T->0) per atom : -45073.73427774 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.73428606 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.854769 s + Time summed over all CPUs for getting density from density matrix: real work 18082.272 s, elapsed 19174.554 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2197E+01 + | Change of sum of eigenvalues : -0.4519E+04 eV + | Change of total energy : 0.5572E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 116.931 s 116.903 s + | Charge density update : 42.130 s 42.133 s + | Density mixing & preconditioning : 7.703 s 7.658 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.240 s 8.240 s + | Integration : 24.668 s 24.670 s + | Solution of K.-S. eqns. : 34.053 s 34.059 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.344 MB (on task 511) + | Maximum: 103.904 MB (on task 17) + | Average: 97.503 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.236 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240613, Time : 125513.952 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0243783573 + | Charge integration error : 0.0243783573 + | Normalization factor for density and gradient : 0.9999983370 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.236852E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.156740E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.236834E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00256849 eV/Angstrom + | Dipole correction potential jump : -0.27480975 eV + Time summed over all CPUs for potential: real work 3911.345 s, elapsed 4168.883 s + | RMS charge density error from multipole expansion : 0.159781E-01 + | Average real-space part of the electrostatic potential : -0.12238027 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11784.406 s, elapsed 12584.527 s + | Time get_set_full_local_matrix_scalapack: 1.918828 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.811 s + Finished solving standard eigenproblem + | Time : 21.615 s + Finished back-transformation of eigenvectors + | Time : 3.062 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.42221979 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.42299326 eV (relative to internal zero) + | Occupation number: 1.08710289 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.42208265 eV (relative to internal zero) + | Occupation number: 0.98452600 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00091061 eV between HOMO at k-point 2 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00134372 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -489082.51041251 Ha -13308612.24305994 eV + | XC energy correction : -34223.48326104 Ha -931268.36194554 eV + | XC potential correction : 44472.83218740 Ha 1210167.33645545 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 1329.97311328 Ha 36190.40976012 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00055241 Ha -0.01503196 eV + | --------------------------- + | Total energy : -839809.72309742 Ha -22852385.28204232 eV + | Total energy, T -> 0 : -839809.72364983 Ha -22852385.29707428 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.72420224 Ha -22852385.31210623 eV + + Derived energy quantities: + | Kinetic energy : 851724.30101525 Ha 23176597.44291959 eV + | Electrostatic energy : -1657310.54085162 Ha -45097714.36301637 eV + | Energy correction for multipole + | error in Hartree potential : -0.01696007 Ha -0.46150704 eV + | Sum of eigenvalues per atom : -26249.72829006 eV + | Total energy (T->0) per atom : -45073.73825853 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.73828818 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.414 s + | Time get_set_full_local_matrix_scalapack: 1.753225 s + Time summed over all CPUs for getting density from density matrix: real work 18086.761 s, elapsed 19270.224 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1545E+01 + | Change of sum of eigenvalues : 0.7283E+03 eV + | Change of total energy : -0.2007E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.319 s 117.291 s + | Charge density update : 42.366 s 42.369 s + | Density mixing & preconditioning : 7.707 s 7.662 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.249 s 8.250 s + | Integration : 24.683 s 24.684 s + | Solution of K.-S. eqns. : 34.177 s 34.184 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.345 MB (on task 511) + | Maximum: 103.904 MB (on task 17) + | Average: 97.503 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.236 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240613, Time : 125711.290 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0705153718 + | Charge integration error : 0.0705153718 + | Normalization factor for density and gradient : 0.9999951896 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.163588E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148730E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.163586E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00456746 eV/Angstrom + | Dipole correction potential jump : -0.48868406 eV + Time summed over all CPUs for potential: real work 3930.408 s, elapsed 4198.295 s + | RMS charge density error from multipole expansion : 0.171916E-01 + | Average real-space part of the electrostatic potential : -0.12562398 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11780.785 s, elapsed 12573.425 s + | Time get_set_full_local_matrix_scalapack: 1.941783 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.820 s + Finished solving standard eigenproblem + | Time : 21.256 s + Finished back-transformation of eigenvectors + | Time : 3.059 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.16207445 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.16741669 eV (relative to internal zero) + | Occupation number: 1.55005501 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.16043044 eV (relative to internal zero) + | Occupation number: 0.81615101 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00698625 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00698779 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488904.98371304 Ha -13303781.49578190 eV + | XC energy correction : -34226.74107735 Ha -931357.01163759 eV + | XC potential correction : 44477.06742900 Ha 1210282.58324296 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 1151.52589413 Ha 31334.61386695 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00034965 Ha -0.00951446 eV + | --------------------------- + | Total energy : -839809.66619181 Ha -22852383.73356199 eV + | Total energy, T -> 0 : -839809.66654146 Ha -22852383.74307645 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.66689111 Ha -22852383.75259091 eV + + Derived energy quantities: + | Kinetic energy : 851788.05487502 Ha 23178332.27371133 eV + | Electrostatic energy : -1657370.97998949 Ha -45099358.99563573 eV + | Energy correction for multipole + | error in Hartree potential : -0.02319732 Ha -0.63123106 eV + | Sum of eigenvalues per atom : -26240.20018892 eV + | Total energy (T->0) per atom : -45073.73519344 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.73521221 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.796066 s + Time summed over all CPUs for getting density from density matrix: real work 18077.960 s, elapsed 19190.375 s + Integration grid: deviation in total charge ( - N_e) = 2.655725E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1597E+01 + | Change of sum of eigenvalues : 0.4831E+04 eV + | Change of total energy : 0.1548E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 116.881 s 116.855 s + | Charge density update : 42.161 s 42.164 s + | Density mixing & preconditioning : 7.707 s 7.664 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.307 s 8.307 s + | Integration : 24.662 s 24.664 s + | Solution of K.-S. eqns. : 33.897 s 33.903 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.345 MB (on task 511) + | Maximum: 103.904 MB (on task 17) + | Average: 97.503 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.236 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240613, Time : 125908.198 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.2862063116 + | Charge integration error : 0.2862063116 + | Normalization factor for density and gradient : 0.9999804761 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.180325E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.752585E-06 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.180324E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00614272 eV/Angstrom + | Dipole correction potential jump : -0.65722555 eV + Time summed over all CPUs for potential: real work 4017.364 s, elapsed 4296.092 s + | RMS charge density error from multipole expansion : 0.233527E-01 + | Average real-space part of the electrostatic potential : -0.15273429 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11781.369 s, elapsed 12570.004 s + | Time get_set_full_local_matrix_scalapack: 1.940807 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.825 s + Finished solving standard eigenproblem + | Time : 21.385 s + Finished back-transformation of eigenvectors + | Time : 3.057 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.48006671 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.48049988 eV (relative to internal zero) + | Occupation number: 1.04884792 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.47712050 eV (relative to internal zero) + | Occupation number: 0.67692941 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00337938 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00338164 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488510.63852920 Ha -13293050.81735855 eV + | XC energy correction : -34226.76103785 Ha -931357.55479065 eV + | XC potential correction : 44477.01442522 Ha 1210281.14093679 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 757.41136182 Ha 20610.21179127 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00024265 Ha -0.00660271 eV + | --------------------------- + | Total energy : -839809.50850456 Ha -22852379.44267356 eV + | Total energy, T -> 0 : -839809.50874720 Ha -22852379.44927628 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.50898985 Ha -22852379.45587900 eV + + Derived energy quantities: + | Kinetic energy : 851896.51600516 Ha 23181283.65122674 eV + | Electrostatic energy : -1657479.26347186 Ha -45102305.53910965 eV + | Energy correction for multipole + | error in Hartree potential : -0.04533675 Ha -1.23367568 eV + | Sum of eigenvalues per atom : -26219.03514272 eV + | Total energy (T->0) per atom : -45073.72672441 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72673743 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.439 s + | Time get_set_full_local_matrix_scalapack: 1.692700 s + Time summed over all CPUs for getting density from density matrix: real work 18085.797 s, elapsed 19267.671 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1509E+01 + | Change of sum of eigenvalues : 0.1073E+05 eV + | Change of total energy : 0.4291E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.441 s 117.407 s + | Charge density update : 42.327 s 42.330 s + | Density mixing & preconditioning : 7.709 s 7.660 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.500 s 8.501 s + | Integration : 24.656 s 24.657 s + | Solution of K.-S. eqns. : 34.111 s 34.117 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.345 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.236 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240613, Time : 130105.652 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.1864033602 + | Charge integration error : 0.1864033602 + | Normalization factor for density and gradient : 0.9999872842 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.179222E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.300487E-06 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.179226E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00631759 eV/Angstrom + | Dipole correction potential jump : -0.67593523 eV + Time summed over all CPUs for potential: real work 4046.645 s, elapsed 4332.335 s + | RMS charge density error from multipole expansion : 0.273069E-01 + | Average real-space part of the electrostatic potential : -0.17245129 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11780.935 s, elapsed 12579.100 s + | Time get_set_full_local_matrix_scalapack: 1.970366 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.826 s + Finished solving standard eigenproblem + | Time : 21.525 s + Finished back-transformation of eigenvectors + | Time : 3.064 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.29644253 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.30137793 eV (relative to internal zero) + | Occupation number: 1.51480507 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.29332069 eV (relative to internal zero) + | Occupation number: 0.65885498 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00805724 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00805750 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488414.12538471 Ha -13290424.56107469 eV + | XC energy correction : -34223.51044427 Ha -931269.10163868 eV + | XC potential correction : 44472.71408389 Ha 1210164.12269522 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 662.20204692 Ha 18019.43451539 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00031148 Ha -0.00847569 eV + | --------------------------- + | Total energy : -839809.25442273 Ha -22852372.52875517 eV + | Total energy, T -> 0 : -839809.25473420 Ha -22852372.53723085 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.25504568 Ha -22852372.54570654 eV + + Derived energy quantities: + | Kinetic energy : 851924.25976567 Ha 23182038.59736148 eV + | Electrostatic energy : -1657510.00374413 Ha -45103142.02447797 eV + | Energy correction for multipole + | error in Hartree potential : -0.05658610 Ha -1.53978618 eV + | Sum of eigenvalues per atom : -26213.85515005 eV + | Total energy (T->0) per atom : -45073.71309119 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71310790 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.266 s + | Time get_set_full_local_matrix_scalapack: 1.928108 s + Time summed over all CPUs for getting density from density matrix: real work 18082.674 s, elapsed 19211.879 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1404E+01 + | Change of sum of eigenvalues : 0.2626E+04 eV + | Change of total energy : 0.6914E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.436 s 117.405 s + | Charge density update : 42.282 s 42.285 s + | Density mixing & preconditioning : 7.622 s 7.578 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.569 s 8.569 s + | Integration : 24.673 s 24.675 s + | Solution of K.-S. eqns. : 34.149 s 34.156 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240613, Time : 130303.105 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.3717906007 + | Charge integration error : 0.3717906007 + | Normalization factor for density and gradient : 0.9999746380 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.125967E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.803001E-06 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.125980E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01196092 eV/Angstrom + | Dipole correction potential jump : -1.27972907 eV + Time summed over all CPUs for potential: real work 4095.949 s, elapsed 4406.953 s + | RMS charge density error from multipole expansion : 0.335032E-01 + | Average real-space part of the electrostatic potential : -0.19700990 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11782.110 s, elapsed 12568.638 s + | Time get_set_full_local_matrix_scalapack: 1.952739 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.817 s + Finished solving standard eigenproblem + | Time : 21.363 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.07386523 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.07678540 eV (relative to internal zero) + | Occupation number: 1.32037471 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.07360850 eV (relative to internal zero) + | Occupation number: 0.97103794 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00317690 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488238.14103480 Ha -13285635.78326306 eV + | XC energy correction : -34228.12274577 Ha -931394.60874824 eV + | XC potential correction : 44478.61472373 Ha 1210324.68727471 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 484.67420680 Ha 13188.65619848 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00029150 Ha -0.00793220 eV + | --------------------------- + | Total energy : -839809.50957459 Ha -22852379.47179053 eV + | Total energy, T -> 0 : -839809.50986609 Ha -22852379.47972272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.51015759 Ha -22852379.48765492 eV + + Derived energy quantities: + | Kinetic energy : 852091.04025694 Ha 23186576.92543653 eV + | Electrostatic energy : -1657672.42708576 Ha -45107561.78847882 eV + | Energy correction for multipole + | error in Hartree potential : -0.07613626 Ha -2.07177293 eV + | Sum of eigenvalues per atom : -26204.40982892 eV + | Total energy (T->0) per atom : -45073.72678446 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72680011 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.446 s + | Time get_set_full_local_matrix_scalapack: 1.692380 s + Time summed over all CPUs for getting density from density matrix: real work 18079.998 s, elapsed 19216.340 s + Integration grid: deviation in total charge ( - N_e) = 2.582965E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1199E+01 + | Change of sum of eigenvalues : 0.4789E+04 eV + | Change of total energy : -0.6943E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.528 s 117.503 s + | Charge density update : 42.237 s 42.240 s + | Density mixing & preconditioning : 7.704 s 7.660 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.715 s 8.715 s + | Integration : 24.652 s 24.653 s + | Solution of K.-S. eqns. : 34.088 s 34.094 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240613, Time : 130500.633 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0009951612 + | Charge integration error : 0.0009951612 + | Normalization factor for density and gradient : 0.9999999321 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.106532E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.981769E-06 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.106552E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00955831 eV/Angstrom + | Dipole correction potential jump : -1.02266742 eV + Time summed over all CPUs for potential: real work 4092.449 s, elapsed 4388.015 s + | RMS charge density error from multipole expansion : 0.329205E-01 + | Average real-space part of the electrostatic potential : -0.19322823 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11779.992 s, elapsed 12566.729 s + | Time get_set_full_local_matrix_scalapack: 1.937714 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.825 s + Finished solving standard eigenproblem + | Time : 21.288 s + Finished back-transformation of eigenvectors + | Time : 3.059 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.19490397 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.19589969 eV (relative to internal zero) + | Occupation number: 1.11198442 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.19410473 eV (relative to internal zero) + | Occupation number: 0.91000693 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00179496 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00179714 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488287.30151419 Ha -13286973.50797009 eV + | XC energy correction : -34230.22642032 Ha -931451.85264540 eV + | XC potential correction : 44481.36083841 Ha 1210399.41285711 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 533.24387027 Ha 14510.30398618 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00023303 Ha -0.00634109 eV + | --------------------------- + | Total energy : -839809.45795039 Ha -22852378.06702461 eV + | Total energy, T -> 0 : -839809.45818342 Ha -22852378.07336570 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.45841645 Ha -22852378.07970680 eV + + Derived energy quantities: + | Kinetic energy : 852108.80777983 Ha 23187060.40433368 eV + | Electrostatic energy : -1657688.03930990 Ha -45107986.61871288 eV + | Energy correction for multipole + | error in Hartree potential : -0.07394582 Ha -2.01216816 eV + | Sum of eigenvalues per atom : -26207.04833919 eV + | Total energy (T->0) per atom : -45073.72401058 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72402309 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.843246 s + Time summed over all CPUs for getting density from density matrix: real work 18082.169 s, elapsed 19203.787 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1437E+01 + | Change of sum of eigenvalues : -0.1338E+04 eV + | Change of total energy : 0.1405E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.328 s 117.322 s + | Charge density update : 42.175 s 42.178 s + | Density mixing & preconditioning : 7.693 s 7.672 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.678 s 8.679 s + | Integration : 24.647 s 24.649 s + | Solution of K.-S. eqns. : 33.994 s 34.002 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240613, Time : 130658.003 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.1023516619 + | Charge integration error : 0.1023516619 + | Normalization factor for density and gradient : 0.9999930179 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.131091E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.125541E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.131104E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01144253 eV/Angstrom + | Dipole correction potential jump : -1.22426469 eV + Time summed over all CPUs for potential: real work 4106.231 s, elapsed 4410.943 s + | RMS charge density error from multipole expansion : 0.346462E-01 + | Average real-space part of the electrostatic potential : -0.20270516 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11779.879 s, elapsed 12581.636 s + | Time get_set_full_local_matrix_scalapack: 1.975293 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.833 s + Finished solving standard eigenproblem + | Time : 21.509 s + Finished back-transformation of eigenvectors + | Time : 3.059 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.22600340 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.22716477 eV (relative to internal zero) + | Occupation number: 1.13046040 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.22392238 eV (relative to internal zero) + | Occupation number: 0.76852837 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00324239 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488321.21163779 Ha -13287896.24938189 eV + | XC energy correction : -34227.88011559 Ha -931388.00644512 eV + | XC potential correction : 44478.26178937 Ha 1210315.08344212 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 568.12880043 Ha 15459.57123416 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00041628 Ha -0.01132759 eV + | --------------------------- + | Total energy : -839809.23588813 Ha -22852372.02440315 eV + | Total energy, T -> 0 : -839809.23630441 Ha -22852372.03573073 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.23672069 Ha -22852372.04705832 eV + + Derived energy quantities: + | Kinetic energy : 852109.53504420 Ha 23187080.19420393 eV + | Electrostatic energy : -1657690.89081674 Ha -45108064.21216196 eV + | Energy correction for multipole + | error in Hartree potential : -0.07706638 Ha -2.09708301 eV + | Sum of eigenvalues per atom : -26208.86834198 eV + | Total energy (T->0) per atom : -45073.71210203 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71212438 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.438 s + | Time get_set_full_local_matrix_scalapack: 1.692181 s + Time summed over all CPUs for getting density from density matrix: real work 18079.774 s, elapsed 19203.220 s + Integration grid: deviation in total charge ( - N_e) = 2.692104E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1455E+01 + | Change of sum of eigenvalues : -0.9227E+03 eV + | Change of total energy : 0.6043E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.607 s 117.574 s + | Charge density update : 42.199 s 42.202 s + | Density mixing & preconditioning : 7.705 s 7.660 s + | Hartree multipole update : 0.091 s 0.092 s + | Hartree multipole summation : 8.745 s 8.746 s + | Integration : 24.677 s 24.678 s + | Solution of K.-S. eqns. : 34.139 s 34.144 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240613, Time : 130855.627 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.3252116959 + | Charge integration error : 0.3252116959 + | Normalization factor for density and gradient : 0.9999778154 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.215008E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.274043E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.215037E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00310585 eV/Angstrom + | Dipole correction potential jump : -0.33230285 eV + Time summed over all CPUs for potential: real work 4145.366 s, elapsed 4455.224 s + | RMS charge density error from multipole expansion : 0.395684E-01 + | Average real-space part of the electrostatic potential : -0.22891605 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11779.864 s, elapsed 12571.290 s + | Time get_set_full_local_matrix_scalapack: 1.974886 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.842 s + Finished solving standard eigenproblem + | Time : 21.366 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.28629240 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.30378917 eV (relative to internal zero) + | Occupation number: 1.98665457 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.28399151 eV (relative to internal zero) + | Occupation number: 0.74488161 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01979766 eV between HOMO at k-point 4 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02479340 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488389.68320701 Ha -13289759.45557912 eV + | XC energy correction : -34223.00201634 Ha -931255.26661080 eV + | XC potential correction : 44471.76855131 Ha 1210138.39344466 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 638.57109236 Ha 17376.40352491 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00019548 Ha -0.00531925 eV + | --------------------------- + | Total energy : -839808.88030423 Ha -22852362.34847275 eV + | Total energy, T -> 0 : -839808.88049970 Ha -22852362.35379200 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.88069518 Ha -22852362.35911125 eV + + Derived energy quantities: + | Kinetic energy : 852135.40813154 Ha 23187784.23673181 eV + | Electrostatic energy : -1657721.28641943 Ha -45108891.31859376 eV + | Energy correction for multipole + | error in Hartree potential : -0.08586555 Ha -2.33652038 eV + | Sum of eigenvalues per atom : -26212.54330489 eV + | Total energy (T->0) per atom : -45073.69300551 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69301600 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.249 s + | Time get_set_full_local_matrix_scalapack: 1.923529 s + Time summed over all CPUs for getting density from density matrix: real work 18083.765 s, elapsed 19212.591 s + Integration grid: deviation in total charge ( - N_e) = 2.582965E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1238E+01 + | Change of sum of eigenvalues : -0.1863E+04 eV + | Change of total energy : 0.9676E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.655 s 117.626 s + | Charge density update : 42.260 s 42.263 s + | Density mixing & preconditioning : 7.681 s 7.635 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.809 s 8.810 s + | Integration : 24.658 s 24.660 s + | Solution of K.-S. eqns. : 34.098 s 34.106 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240613, Time : 131053.301 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0611844233 + | Charge integration error : 0.0611844233 + | Normalization factor for density and gradient : 0.9999958262 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.214878E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.227356E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.214906E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01264302 eV/Angstrom + | Dipole correction potential jump : -1.35270866 eV + Time summed over all CPUs for potential: real work 4143.122 s, elapsed 4446.697 s + | RMS charge density error from multipole expansion : 0.392918E-01 + | Average real-space part of the electrostatic potential : -0.22794503 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11781.952 s, elapsed 12576.824 s + | Time get_set_full_local_matrix_scalapack: 1.973555 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.857 s + Finished solving standard eigenproblem + | Time : 21.257 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.69674325 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.69716042 eV (relative to internal zero) + | Occupation number: 1.04704600 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.69657785 eV (relative to internal zero) + | Occupation number: 0.98133904 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00058257 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00269316 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488611.35780132 Ha -13295791.52819868 eV + | XC energy correction : -34223.93949717 Ha -931280.77676217 eV + | XC potential correction : 44472.96954339 Ha 1210171.07410205 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 859.83299593 Ha 23397.24625795 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00069700 Ha -0.01896621 eV + | --------------------------- + | Total energy : -839809.02948372 Ha -22852366.40785327 eV + | Total energy, T -> 0 : -839809.03018071 Ha -22852366.42681948 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.03087771 Ha -22852366.44578570 eV + + Derived energy quantities: + | Kinetic energy : 852146.57271325 Ha 23188088.04045737 eV + | Electrostatic energy : -1657731.66269980 Ha -45109173.67154847 eV + | Energy correction for multipole + | error in Hartree potential : -0.08121036 Ha -2.20984630 eV + | Sum of eigenvalues per atom : -26224.44088402 eV + | Total energy (T->0) per atom : -45073.70103909 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70107650 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.416 s + | Time get_set_full_local_matrix_scalapack: 1.763818 s + Time summed over all CPUs for getting density from density matrix: real work 18089.536 s, elapsed 19267.320 s + Integration grid: deviation in total charge ( - N_e) = 2.401066E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7807E+00 + | Change of sum of eigenvalues : -0.6032E+04 eV + | Change of total energy : -0.4059E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.917 s 117.886 s + | Charge density update : 42.371 s 42.374 s + | Density mixing & preconditioning : 7.706 s 7.662 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.801 s 8.802 s + | Integration : 24.668 s 24.669 s + | Solution of K.-S. eqns. : 34.230 s 34.236 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240613, Time : 131251.237 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.1948001805 + | Charge integration error : 0.1948001805 + | Normalization factor for density and gradient : 0.9999867114 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.187435E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.250504E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.187448E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01008639 eV/Angstrom + | Dipole correction potential jump : -1.07916879 eV + Time summed over all CPUs for potential: real work 4171.480 s, elapsed 4473.584 s + | RMS charge density error from multipole expansion : 0.418446E-01 + | Average real-space part of the electrostatic potential : -0.23942833 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11780.016 s, elapsed 12570.145 s + | Time get_set_full_local_matrix_scalapack: 1.955986 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.850 s + Finished solving standard eigenproblem + | Time : 21.353 s + Finished back-transformation of eigenvectors + | Time : 3.060 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.75335704 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.75357402 eV (relative to internal zero) + | Occupation number: 1.02447939 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.74999451 eV (relative to internal zero) + | Occupation number: 0.63440600 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00357951 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00357951 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488618.44247346 Ha -13295984.31193655 eV + | XC energy correction : -34225.04011125 Ha -931310.72599507 eV + | XC potential correction : 44474.32342436 Ha 1210207.91507753 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 866.86032484 Ha 23588.46960692 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00042108 Ha -0.01145819 eV + | --------------------------- + | Total energy : -839808.83356007 Ha -22852361.07649958 eV + | Total energy, T -> 0 : -839808.83398115 Ha -22852361.08795777 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.83440223 Ha -22852361.09941596 eV + + Derived energy quantities: + | Kinetic energy : 852208.72677875 Ha 23189779.33863195 eV + | Electrostatic energy : -1657792.52022757 Ha -45110829.68913647 eV + | Energy correction for multipole + | error in Hartree potential : -0.08667792 Ha -2.35862634 eV + | Sum of eigenvalues per atom : -26224.82112808 eV + | Total energy (T->0) per atom : -45073.69050879 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69053139 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.833843 s + Time summed over all CPUs for getting density from density matrix: real work 18074.557 s, elapsed 19230.972 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8548E+00 + | Change of sum of eigenvalues : -0.1928E+03 eV + | Change of total energy : 0.5331E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.613 s 117.581 s + | Charge density update : 42.215 s 42.218 s + | Density mixing & preconditioning : 7.694 s 7.647 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.848 s 8.848 s + | Integration : 24.656 s 24.658 s + | Solution of K.-S. eqns. : 34.062 s 34.069 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240613, Time : 131448.864 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0714615537 + | Charge integration error : 0.0714615537 + | Normalization factor for density and gradient : 0.9999951251 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.191485E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.189528E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.191496E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00773649 eV/Angstrom + | Dipole correction potential jump : -0.82774652 eV + Time summed over all CPUs for potential: real work 4176.566 s, elapsed 4484.329 s + | RMS charge density error from multipole expansion : 0.421890E-01 + | Average real-space part of the electrostatic potential : -0.24099531 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11776.922 s, elapsed 12570.440 s + | Time get_set_full_local_matrix_scalapack: 1.987535 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.845 s + Finished solving standard eigenproblem + | Time : 21.341 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.77153244 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.77271901 eV (relative to internal zero) + | Occupation number: 1.13326389 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.76179750 eV (relative to internal zero) + | Occupation number: 0.16859601 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01092151 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488602.88203603 Ha -13295560.89089048 eV + | XC energy correction : -34226.25576958 Ha -931343.80574140 eV + | XC potential correction : 44475.87232652 Ha 1210250.06284995 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 851.11754603 Ha 23160.08679973 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011509 Ha -0.00313167 eV + | --------------------------- + | Total energy : -839808.68265761 Ha -22852356.97023461 eV + | Total energy, T -> 0 : -839808.68277269 Ha -22852356.97336628 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.68288778 Ha -22852356.97649795 eV + + Derived energy quantities: + | Kinetic energy : 852234.92618525 Ha 23190492.26075592 eV + | Electrostatic energy : -1657817.35307327 Ha -45111505.42524913 eV + | Energy correction for multipole + | error in Hartree potential : -0.08640802 Ha -2.35128195 eV + | Sum of eigenvalues per atom : -26223.98597809 eV + | Total energy (T->0) per atom : -45073.68239323 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68239940 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.424 s + | Time get_set_full_local_matrix_scalapack: 1.695423 s + Time summed over all CPUs for getting density from density matrix: real work 18079.095 s, elapsed 19179.365 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6263E+00 + | Change of sum of eigenvalues : 0.4234E+03 eV + | Change of total energy : 0.4106E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.450 s 117.422 s + | Charge density update : 42.144 s 42.147 s + | Density mixing & preconditioning : 7.609 s 7.567 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.867 s 8.868 s + | Integration : 24.656 s 24.657 s + | Solution of K.-S. eqns. : 34.036 s 34.042 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240613, Time : 131646.333 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0217060362 + | Charge integration error : 0.0217060362 + | Normalization factor for density and gradient : 0.9999985193 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.166682E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.136895E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.166668E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00775959 eV/Angstrom + | Dipole correction potential jump : -0.83021775 eV + Time summed over all CPUs for potential: real work 4176.539 s, elapsed 4477.725 s + | RMS charge density error from multipole expansion : 0.425986E-01 + | Average real-space part of the electrostatic potential : -0.24277667 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11776.331 s, elapsed 12575.631 s + | Time get_set_full_local_matrix_scalapack: 1.907568 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.842 s + Finished solving standard eigenproblem + | Time : 21.224 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.68535789 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.68763438 eV (relative to internal zero) + | Occupation number: 1.25250576 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.67241274 eV (relative to internal zero) + | Occupation number: 0.06714221 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01522165 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488549.62887794 Ha -13294111.79872982 eV + | XC energy correction : -34226.48154718 Ha -931349.94946254 eV + | XC potential correction : 44476.15544297 Ha 1210257.76684054 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 797.85272185 Ha 21710.67718859 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00009813 Ha -0.00267023 eV + | --------------------------- + | Total energy : -839808.63698485 Ha -22852355.72741565 eV + | Total energy, T -> 0 : -839808.63708298 Ha -22852355.73008588 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63718111 Ha -22852355.73275611 eV + + Derived energy quantities: + | Kinetic energy : 852245.59913489 Ha 23190782.68649242 eV + | Electrostatic energy : -1657827.75457256 Ha -45111788.46444554 eV + | Energy correction for multipole + | error in Hartree potential : -0.08851494 Ha -2.40861402 eV + | Sum of eigenvalues per atom : -26221.12780815 eV + | Total energy (T->0) per atom : -45073.67994100 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67994626 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.256 s + | Time get_set_full_local_matrix_scalapack: 1.853926 s + Time summed over all CPUs for getting density from density matrix: real work 18081.401 s, elapsed 19238.035 s + Integration grid: deviation in total charge ( - N_e) = 2.601155E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3498E+00 + | Change of sum of eigenvalues : 0.1449E+04 eV + | Change of total energy : 0.1243E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.411 s 117.382 s + | Charge density update : 42.250 s 42.253 s + | Density mixing & preconditioning : 7.614 s 7.570 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.858 s 8.858 s + | Integration : 24.665 s 24.668 s + | Solution of K.-S. eqns. : 33.869 s 33.878 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240613, Time : 131843.763 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0293241842 + | Charge integration error : 0.0293241842 + | Normalization factor for density and gradient : 0.9999979996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.180424E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.113456E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.180454E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00696702 eV/Angstrom + | Dipole correction potential jump : -0.74541928 eV + Time summed over all CPUs for potential: real work 4180.094 s, elapsed 4485.273 s + | RMS charge density error from multipole expansion : 0.428425E-01 + | Average real-space part of the electrostatic potential : -0.24395617 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11776.729 s, elapsed 12572.614 s + | Time get_set_full_local_matrix_scalapack: 1.955748 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.846 s + Finished solving standard eigenproblem + | Time : 21.385 s + Finished back-transformation of eigenvectors + | Time : 3.060 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.67698459 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.67891449 eV (relative to internal zero) + | Occupation number: 1.21509191 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.66471237 eV (relative to internal zero) + | Occupation number: 0.08264254 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01420212 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488541.82913785 Ha -13293899.55700322 eV + | XC energy correction : -34226.72145690 Ha -931356.47773798 eV + | XC potential correction : 44476.45454788 Ha 1210265.90589917 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 790.01045670 Ha 21497.27829619 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010106 Ha -0.00274985 eV + | --------------------------- + | Total energy : -839808.62031472 Ha -22852355.27379825 eV + | Total energy, T -> 0 : -839808.62041577 Ha -22852355.27654810 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62051683 Ha -22852355.27929795 eV + + Derived energy quantities: + | Kinetic energy : 852254.10830570 Ha 23191014.23281095 eV + | Electrostatic energy : -1657836.00716352 Ha -45112013.02887122 eV + | Energy correction for multipole + | error in Hartree potential : -0.08887378 Ha -2.41837872 eV + | Sum of eigenvalues per atom : -26220.70918541 eV + | Total energy (T->0) per atom : -45073.67904645 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67905187 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.437 s + | Time get_set_full_local_matrix_scalapack: 1.694402 s + Time summed over all CPUs for getting density from density matrix: real work 18073.599 s, elapsed 19194.442 s + Integration grid: deviation in total charge ( - N_e) = 2.582965E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2904E+00 + | Change of sum of eigenvalues : 0.2122E+03 eV + | Change of total energy : 0.4536E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.571 s 117.540 s + | Charge density update : 42.185 s 42.188 s + | Density mixing & preconditioning : 7.703 s 7.659 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.868 s 8.868 s + | Integration : 24.660 s 24.661 s + | Solution of K.-S. eqns. : 34.016 s 34.023 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240613, Time : 132041.352 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0088305830 + | Charge integration error : 0.0088305830 + | Normalization factor for density and gradient : 0.9999993976 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.130319E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.973948E-06 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.130301E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00742104 eV/Angstrom + | Dipole correction potential jump : -0.79399616 eV + Time summed over all CPUs for potential: real work 4179.574 s, elapsed 4481.335 s + | RMS charge density error from multipole expansion : 0.428923E-01 + | Average real-space part of the electrostatic potential : -0.24425525 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11776.491 s, elapsed 12576.150 s + | Time get_set_full_local_matrix_scalapack: 1.947070 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.862 s + Finished solving standard eigenproblem + | Time : 21.510 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.68392480 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.68588007 eV (relative to internal zero) + | Occupation number: 1.21784938 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.67166794 eV (relative to internal zero) + | Occupation number: 0.08302783 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01421213 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488545.24946816 Ha -13293992.62892647 eV + | XC energy correction : -34226.75570875 Ha -931357.40977834 eV + | XC potential correction : 44476.49520363 Ha 1210267.01219825 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 793.42116560 Ha 21590.08840770 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010039 Ha -0.00273184 eV + | --------------------------- + | Total energy : -839808.62353223 Ha -22852355.36135127 eV + | Total energy, T -> 0 : -839808.62363262 Ha -22852355.36408310 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62373302 Ha -22852355.36681494 eV + + Derived energy quantities: + | Kinetic energy : 852255.86123957 Ha 23191061.93256849 eV + | Electrostatic energy : -1657837.72906305 Ha -45112059.88414142 eV + | Energy correction for multipole + | error in Hartree potential : -0.08886131 Ha -2.41803934 eV + | Sum of eigenvalues per atom : -26220.89275922 eV + | Total energy (T->0) per atom : -45073.67921910 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922449 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.263 s + | Time get_set_full_local_matrix_scalapack: 1.883842 s + Time summed over all CPUs for getting density from density matrix: real work 18071.168 s, elapsed 19259.400 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2411E+00 + | Change of sum of eigenvalues : -0.9307E+02 eV + | Change of total energy : -0.8755E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.861 s 117.831 s + | Charge density update : 42.329 s 42.332 s + | Density mixing & preconditioning : 7.707 s 7.661 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.862 s 8.862 s + | Integration : 24.666 s 24.668 s + | Solution of K.-S. eqns. : 34.158 s 34.165 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240613, Time : 132239.230 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0340512212 + | Charge integration error : 0.0340512212 + | Normalization factor for density and gradient : 0.9999976771 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.194632E-10 + | Sum of charges compensated after spline to logarithmic grids = 0.287691E-06 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.194606E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00590197 eV/Angstrom + | Dipole correction potential jump : -0.63146689 eV + Time summed over all CPUs for potential: real work 4185.434 s, elapsed 4497.308 s + | RMS charge density error from multipole expansion : 0.432765E-01 + | Average real-space part of the electrostatic potential : -0.24621439 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11777.294 s, elapsed 12572.114 s + | Time get_set_full_local_matrix_scalapack: 1.977922 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.838 s + Finished solving standard eigenproblem + | Time : 21.308 s + Finished back-transformation of eigenvectors + | Time : 3.049 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.67866191 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.70320529 eV (relative to internal zero) + | Occupation number: 1.99948140 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.67843665 eV (relative to internal zero) + | Occupation number: 0.97458632 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02476864 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02477109 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488538.27689278 Ha -13293802.89549683 eV + | XC energy correction : -34226.89050817 Ha -931361.07785720 eV + | XC potential correction : 44476.65367816 Ha 1210271.32450975 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 786.43120417 Ha 21399.88187940 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013311 Ha -0.00362202 eV + | --------------------------- + | Total energy : -839808.61724317 Ha -22852355.19021728 eV + | Total energy, T -> 0 : -839808.61737628 Ha -22852355.19383930 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61750939 Ha -22852355.19746131 eV + + Derived energy quantities: + | Kinetic energy : 852265.96455211 Ha 23191336.85769076 eV + | Electrostatic energy : -1657847.69128711 Ha -45112330.97005084 eV + | Energy correction for multipole + | error in Hartree potential : -0.08984791 Ha -2.44488589 eV + | Sum of eigenvalues per atom : -26220.51853155 eV + | Total energy (T->0) per atom : -45073.67888331 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67889046 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.480 s + | Time get_set_full_local_matrix_scalapack: 1.693396 s + Time summed over all CPUs for getting density from density matrix: real work 18069.730 s, elapsed 19268.252 s + Integration grid: deviation in total charge ( - N_e) = 2.546585E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2465E+00 + | Change of sum of eigenvalues : 0.1897E+03 eV + | Change of total energy : 0.1711E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.788 s 117.754 s + | Charge density update : 42.370 s 42.373 s + | Density mixing & preconditioning : 7.705 s 7.661 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.891 s 8.891 s + | Integration : 24.659 s 24.660 s + | Solution of K.-S. eqns. : 34.019 s 34.026 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240613, Time : 132437.033 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0519773126 + | Charge integration error : 0.0519773126 + | Normalization factor for density and gradient : 0.9999964543 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.153108E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.140779E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.153121E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00679377 eV/Angstrom + | Dipole correction potential jump : -0.72688283 eV + Time summed over all CPUs for potential: real work 4184.748 s, elapsed 4492.740 s + | RMS charge density error from multipole expansion : 0.433445E-01 + | Average real-space part of the electrostatic potential : -0.24732550 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11776.403 s, elapsed 12568.582 s + | Time get_set_full_local_matrix_scalapack: 1.964467 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.829 s + Finished solving standard eigenproblem + | Time : 21.397 s + Finished back-transformation of eigenvectors + | Time : 3.062 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.73195980 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.73372339 eV (relative to internal zero) + | Occupation number: 1.19695585 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.72057717 eV (relative to internal zero) + | Occupation number: 0.10745331 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01314621 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488567.84496952 Ha -13294607.48380202 eV + | XC energy correction : -34227.00741384 Ha -931364.25902242 eV + | XC potential correction : 44476.77849064 Ha 1210274.72083002 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 815.99203492 Ha 22204.27301128 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010394 Ha -0.00282829 eV + | --------------------------- + | Total energy : -839808.61658236 Ha -22852355.17223556 eV + | Total energy, T -> 0 : -839808.61668629 Ha -22852355.17506385 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61679023 Ha -22852355.17789214 eV + + Derived energy quantities: + | Kinetic energy : 852273.12272330 Ha 23191531.64143948 eV + | Electrostatic energy : -1657854.73189182 Ha -45112522.55465262 eV + | Energy correction for multipole + | error in Hartree potential : -0.08881072 Ha -2.41666272 eV + | Sum of eigenvalues per atom : -26222.10549073 eV + | Total energy (T->0) per atom : -45073.67884628 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67885186 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.249 s + | Time get_set_full_local_matrix_scalapack: 1.857199 s + Time summed over all CPUs for getting density from density matrix: real work 18074.003 s, elapsed 19216.831 s + Integration grid: deviation in total charge ( - N_e) = 3.001333E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2179E+00 + | Change of sum of eigenvalues : -0.8046E+03 eV + | Change of total energy : 0.1798E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.599 s 117.569 s + | Charge density update : 42.206 s 42.209 s + | Density mixing & preconditioning : 7.701 s 7.656 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.882 s 8.883 s + | Integration : 24.652 s 24.653 s + | Solution of K.-S. eqns. : 34.022 s 34.029 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240613, Time : 132634.654 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0729297383 + | Charge integration error : 0.0729297383 + | Normalization factor for density and gradient : 0.9999950249 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.123603E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.610987E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.123609E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00028908 eV/Angstrom + | Dipole correction potential jump : -0.03092969 eV + Time summed over all CPUs for potential: real work 4182.732 s, elapsed 4482.833 s + | RMS charge density error from multipole expansion : 0.429676E-01 + | Average real-space part of the electrostatic potential : -0.24763103 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11776.725 s, elapsed 12576.456 s + | Time get_set_full_local_matrix_scalapack: 1.951767 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.803 s + Finished solving standard eigenproblem + | Time : 21.485 s + Finished back-transformation of eigenvectors + | Time : 3.041 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.83173044 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.83555450 eV (relative to internal zero) + | Occupation number: 1.41135695 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.83168199 eV (relative to internal zero) + | Occupation number: 0.99453247 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00387251 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00387556 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488628.66205016 Ha -13296262.40076747 eV + | XC energy correction : -34226.97091048 Ha -931363.26571540 eV + | XC potential correction : 44476.68091010 Ha 1210272.06552860 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 876.79636323 Ha 23858.84296805 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00034571 Ha -0.00940721 eV + | --------------------------- + | Total energy : -839808.69041186 Ha -22852357.18123864 eV + | Total energy, T -> 0 : -839808.69075757 Ha -22852357.19064584 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.69110328 Ha -22852357.20005305 eV + + Derived energy quantities: + | Kinetic energy : 852277.03264414 Ha 23191638.03579883 eV + | Electrostatic energy : -1657858.75214552 Ha -45112631.95132206 eV + | Energy correction for multipole + | error in Hartree potential : -0.08577666 Ha -2.33410155 eV + | Sum of eigenvalues per atom : -26225.36962676 eV + | Total energy (T->0) per atom : -45073.68282179 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68284034 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.413 s + | Time get_set_full_local_matrix_scalapack: 1.766511 s + Time summed over all CPUs for getting density from density matrix: real work 18080.311 s, elapsed 19213.374 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1902E+00 + | Change of sum of eigenvalues : -0.1655E+04 eV + | Change of total energy : -0.2009E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.705 s 117.670 s + | Charge density update : 42.271 s 42.274 s + | Density mixing & preconditioning : 7.711 s 7.662 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.863 s 8.863 s + | Integration : 24.667 s 24.669 s + | Solution of K.-S. eqns. : 34.047 s 34.051 s + | Total energy evaluation : 0.004 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240613, Time : 132832.369 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9592184615 + | Charge integration error : -0.0407815385 + | Normalization factor for density and gradient : 1.0000027820 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.194620E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.438921E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.194605E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00337959 eV/Angstrom + | Dipole correction potential jump : -0.36159038 eV + Time summed over all CPUs for potential: real work 4181.663 s, elapsed 4479.822 s + | RMS charge density error from multipole expansion : 0.428266E-01 + | Average real-space part of the electrostatic potential : -0.24651872 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11777.379 s, elapsed 12572.088 s + | Time get_set_full_local_matrix_scalapack: 1.942368 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.821 s + Finished solving standard eigenproblem + | Time : 21.337 s + Finished back-transformation of eigenvectors + | Time : 3.056 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.83997012 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.86785626 eV (relative to internal zero) + | Occupation number: 1.99991976 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.83935728 eV (relative to internal zero) + | Occupation number: 0.93093476 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02849898 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488630.76694039 Ha -13296319.67774495 eV + | XC energy correction : -34226.53572649 Ha -931351.42375643 eV + | XC potential correction : 44476.13975166 Ha 1210257.33985818 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 879.08538920 Ha 23921.13053391 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013496 Ha -0.00367249 eV + | --------------------------- + | Total energy : -839808.61225057 Ha -22852355.05436171 eV + | Total energy, T -> 0 : -839808.61238553 Ha -22852355.05803420 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61252049 Ha -22852355.06170668 eV + + Derived energy quantities: + | Kinetic energy : 852264.65420003 Ha 23191301.20119647 eV + | Electrostatic energy : -1657846.73072411 Ha -45112304.83180174 eV + | Energy correction for multipole + | error in Hartree potential : -0.08588904 Ha -2.33715974 eV + | Sum of eigenvalues per atom : -26225.48259910 eV + | Total energy (T->0) per atom : -45073.67861545 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67862270 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.901456 s + Time summed over all CPUs for getting density from density matrix: real work 18074.809 s, elapsed 19189.839 s + Integration grid: deviation in total charge ( - N_e) = 2.492015E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3538E+00 + | Change of sum of eigenvalues : -0.5728E+02 eV + | Change of total energy : 0.2127E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.333 s 117.308 s + | Charge density update : 42.222 s 42.224 s + | Density mixing & preconditioning : 7.531 s 7.489 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.865 s 8.866 s + | Integration : 24.659 s 24.660 s + | Solution of K.-S. eqns. : 33.922 s 33.928 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240613, Time : 133029.727 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0063230546 + | Charge integration error : 0.0063230546 + | Normalization factor for density and gradient : 0.9999995687 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.122593E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.455393E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.122617E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00534928 eV/Angstrom + | Dipole correction potential jump : -0.57233318 eV + Time summed over all CPUs for potential: real work 4181.463 s, elapsed 4486.098 s + | RMS charge density error from multipole expansion : 0.428027E-01 + | Average real-space part of the electrostatic potential : -0.24644613 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11778.894 s, elapsed 12575.771 s + | Time get_set_full_local_matrix_scalapack: 1.966614 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.824 s + Finished solving standard eigenproblem + | Time : 21.360 s + Finished back-transformation of eigenvectors + | Time : 3.049 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.83587405 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.83734749 eV (relative to internal zero) + | Occupation number: 1.16506413 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.82485829 eV (relative to internal zero) + | Occupation number: 0.11926538 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01248920 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488632.29829247 Ha -13296361.34795512 eV + | XC energy correction : -34226.53445698 Ha -931351.38921144 eV + | XC potential correction : 44476.13689533 Ha 1210257.26213340 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 880.61723366 Ha 23962.81414251 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011099 Ha -0.00302006 eV + | --------------------------- + | Total energy : -839808.61334502 Ha -22852355.08414307 eV + | Total energy, T -> 0 : -839808.61345600 Ha -22852355.08716314 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61356699 Ha -22852355.09018320 eV + + Derived energy quantities: + | Kinetic energy : 852264.27615785 Ha 23191290.91414542 eV + | Electrostatic energy : -1657846.35504588 Ha -45112294.60907706 eV + | Energy correction for multipole + | error in Hartree potential : -0.08577921 Ha -2.33417106 eV + | Sum of eigenvalues per atom : -26225.56478887 eV + | Total energy (T->0) per atom : -45073.67867291 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67867886 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.448 s + | Time get_set_full_local_matrix_scalapack: 1.679547 s + Time summed over all CPUs for getting density from density matrix: real work 18074.692 s, elapsed 19244.043 s + Integration grid: deviation in total charge ( - N_e) = 2.582965E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1451E+00 + | Change of sum of eigenvalues : -0.4167E+02 eV + | Change of total energy : -0.2978E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.650 s 117.615 s + | Charge density update : 42.278 s 42.281 s + | Density mixing & preconditioning : 7.704 s 7.657 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.892 s 8.892 s + | Integration : 24.666 s 24.667 s + | Solution of K.-S. eqns. : 33.968 s 33.975 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240613, Time : 133227.385 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0605463844 + | Charge integration error : 0.0605463844 + | Normalization factor for density and gradient : 0.9999958697 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.121287E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.605660E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.121327E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00288805 eV/Angstrom + | Dipole correction potential jump : -0.30899943 eV + Time summed over all CPUs for potential: real work 4182.009 s, elapsed 4478.480 s + | RMS charge density error from multipole expansion : 0.431470E-01 + | Average real-space part of the electrostatic potential : -0.24853128 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11777.735 s, elapsed 12562.749 s + | Time get_set_full_local_matrix_scalapack: 1.963630 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.839 s + Finished solving standard eigenproblem + | Time : 21.468 s + Finished back-transformation of eigenvectors + | Time : 3.058 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.85442144 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.88072333 eV (relative to internal zero) + | Occupation number: 1.99980050 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85426143 eV (relative to internal zero) + | Occupation number: 0.98194636 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02646191 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488635.95672542 Ha -13296460.89898085 eV + | XC energy correction : -34226.68807351 Ha -931355.56932992 eV + | XC potential correction : 44476.30851622 Ha 1210261.93217549 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 884.25876992 Ha 24061.90538569 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013075 Ha -0.00355791 eV + | --------------------------- + | Total energy : -839808.61223735 Ha -22852355.05400200 eV + | Total energy, T -> 0 : -839808.61236810 Ha -22852355.05755991 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61249885 Ha -22852355.06111782 eV + + Derived energy quantities: + | Kinetic energy : 852275.70105302 Ha 23191601.80136080 eV + | Electrostatic energy : -1657857.62521686 Ha -45112601.28603289 eV + | Energy correction for multipole + | error in Hartree potential : -0.08608181 Ha -2.34240514 eV + | Sum of eigenvalues per atom : -26225.76114197 eV + | Total energy (T->0) per atom : -45073.67861452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67862153 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.842027 s + Time summed over all CPUs for getting density from density matrix: real work 18076.583 s, elapsed 19187.603 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1422E+00 + | Change of sum of eigenvalues : -0.9955E+02 eV + | Change of total energy : 0.3014E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.619 s 117.591 s + | Charge density update : 42.142 s 42.144 s + | Density mixing & preconditioning : 7.702 s 7.663 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.877 s 8.878 s + | Integration : 24.641 s 24.641 s + | Solution of K.-S. eqns. : 34.106 s 34.115 s + | Total energy evaluation : 0.012 s 0.010 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240613, Time : 133425.021 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0214653948 + | Charge integration error : 0.0214653948 + | Normalization factor for density and gradient : 0.9999985357 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.141558E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.736067E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.141553E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00183990 eV/Angstrom + | Dipole correction potential jump : -0.19685566 eV + Time summed over all CPUs for potential: real work 4182.869 s, elapsed 4480.318 s + | RMS charge density error from multipole expansion : 0.430646E-01 + | Average real-space part of the electrostatic potential : -0.24840884 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11777.374 s, elapsed 12566.401 s + | Time get_set_full_local_matrix_scalapack: 1.967342 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.796 s + Finished solving standard eigenproblem + | Time : 21.400 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.87196273 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.87286300 eV (relative to internal zero) + | Occupation number: 1.10131061 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.86353622 eV (relative to internal zero) + | Occupation number: 0.23338313 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00932678 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488642.61057145 Ha -13296641.95934348 eV + | XC energy correction : -34226.86835362 Ha -931360.47500131 eV + | XC potential correction : 44476.53321259 Ha 1210268.04647469 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 890.86173452 Ha 24241.58119445 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011934 Ha -0.00324741 eV + | --------------------------- + | Total energy : -839808.61870252 Ha -22852355.22992806 eV + | Total energy, T -> 0 : -839808.61882186 Ha -22852355.23317548 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61894120 Ha -22852355.23642289 eV + + Derived energy quantities: + | Kinetic energy : 852279.11994614 Ha 23191694.83417610 eV + | Electrostatic energy : -1657860.87029504 Ha -45112689.58910285 eV + | Energy correction for multipole + | error in Hartree potential : -0.08567997 Ha -2.33147067 eV + | Sum of eigenvalues per atom : -26226.11826300 eV + | Total energy (T->0) per atom : -45073.67896090 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67896730 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.416 s + | Time get_set_full_local_matrix_scalapack: 1.739515 s + Time summed over all CPUs for getting density from density matrix: real work 18088.502 s, elapsed 19273.071 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1420E+00 + | Change of sum of eigenvalues : -0.1811E+03 eV + | Change of total energy : -0.1759E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.741 s 117.707 s + | Charge density update : 42.361 s 42.364 s + | Density mixing & preconditioning : 7.702 s 7.660 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.857 s 8.858 s + | Integration : 24.648 s 24.650 s + | Solution of K.-S. eqns. : 34.032 s 34.035 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240613, Time : 133622.775 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0179493033 + | Charge integration error : 0.0179493033 + | Normalization factor for density and gradient : 0.9999987755 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.131765E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.847979E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.131739E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00153845 eV/Angstrom + | Dipole correction potential jump : -0.16460227 eV + Time summed over all CPUs for potential: real work 4179.537 s, elapsed 4468.338 s + | RMS charge density error from multipole expansion : 0.428237E-01 + | Average real-space part of the electrostatic potential : -0.24749190 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11779.638 s, elapsed 12575.734 s + | Time get_set_full_local_matrix_scalapack: 1.974056 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.864 s + Finished solving standard eigenproblem + | Time : 21.404 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.90021702 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90140221 eV (relative to internal zero) + | Occupation number: 1.13311049 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89114220 eV (relative to internal zero) + | Occupation number: 0.19936141 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01026000 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488655.49607591 Ha -13296992.59175983 eV + | XC energy correction : -34227.16046234 Ha -931368.42368390 eV + | XC potential correction : 44476.90687099 Ha 1210278.21423725 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 903.66559403 Ha 24589.99193852 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011506 Ha -0.00313083 eV + | --------------------------- + | Total energy : -839808.61879778 Ha -22852355.23252036 eV + | Total energy, T -> 0 : -839808.61891284 Ha -22852355.23565120 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61902789 Ha -22852355.23878203 eV + + Derived energy quantities: + | Kinetic energy : 852280.95700039 Ha 23191744.82296555 eV + | Electrostatic energy : -1657862.41533583 Ha -45112731.63180202 eV + | Energy correction for multipole + | error in Hartree potential : -0.08461449 Ha -2.30247748 eV + | Sum of eigenvalues per atom : -26226.80984568 eV + | Total energy (T->0) per atom : -45073.67896578 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67897196 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.257 s + | Time get_set_full_local_matrix_scalapack: 1.873741 s + Time summed over all CPUs for getting density from density matrix: real work 18082.425 s, elapsed 19247.665 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1590E+00 + | Change of sum of eigenvalues : -0.3506E+03 eV + | Change of total energy : -0.2592E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.702 s 117.675 s + | Charge density update : 42.288 s 42.291 s + | Density mixing & preconditioning : 7.698 s 7.655 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.835 s 8.836 s + | Integration : 24.666 s 24.667 s + | Solution of K.-S. eqns. : 34.079 s 34.086 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240613, Time : 133820.497 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0127420592 + | Charge integration error : 0.0127420592 + | Normalization factor for density and gradient : 0.9999991308 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.133107E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.899270E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.133086E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00155649 eV/Angstrom + | Dipole correction potential jump : -0.16653275 eV + Time summed over all CPUs for potential: real work 4180.811 s, elapsed 4474.727 s + | RMS charge density error from multipole expansion : 0.426632E-01 + | Average real-space part of the electrostatic potential : -0.24685791 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11780.882 s, elapsed 12562.392 s + | Time get_set_full_local_matrix_scalapack: 1.980277 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.873 s + Finished solving standard eigenproblem + | Time : 21.447 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.91094153 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.91190429 eV (relative to internal zero) + | Occupation number: 1.10830187 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.90227884 eV (relative to internal zero) + | Occupation number: 0.22054185 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00962545 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488661.23054427 Ha -13297148.63458338 eV + | XC energy correction : -34227.23408169 Ha -931370.42696841 eV + | XC potential correction : 44477.00107750 Ha 1210280.77772676 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 909.38130243 Ha 24745.52427751 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011906 Ha -0.00323981 eV + | --------------------------- + | Total energy : -839808.61697059 Ha -22852355.18279994 eV + | Total energy, T -> 0 : -839808.61708965 Ha -22852355.18603976 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61720871 Ha -22852355.18927957 eV + + Derived energy quantities: + | Kinetic energy : 852279.60849753 Ha 23191708.12833585 eV + | Electrostatic energy : -1657860.99138643 Ha -45112692.88416738 eV + | Energy correction for multipole + | error in Hartree potential : -0.08405787 Ha -2.28733109 eV + | Sum of eigenvalues per atom : -26227.11762245 eV + | Total energy (T->0) per atom : -45073.67886793 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67887432 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.387 s + | Time get_set_full_local_matrix_scalapack: 1.721381 s + Time summed over all CPUs for getting density from density matrix: real work 18090.820 s, elapsed 19209.008 s + Integration grid: deviation in total charge ( - N_e) = 2.655725E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1546E+00 + | Change of sum of eigenvalues : -0.1560E+03 eV + | Change of total energy : 0.4972E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.697 s 117.668 s + | Charge density update : 42.191 s 42.195 s + | Density mixing & preconditioning : 7.701 s 7.657 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.847 s 8.848 s + | Integration : 24.640 s 24.642 s + | Solution of K.-S. eqns. : 34.160 s 34.169 s + | Total energy evaluation : 0.004 s 0.019 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240613, Time : 134018.212 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0298274547 + | Charge integration error : 0.0298274547 + | Normalization factor for density and gradient : 0.9999979653 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.114532E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.938778E-05 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.114579E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00199560 eV/Angstrom + | Dipole correction potential jump : -0.21351443 eV + Time summed over all CPUs for potential: real work 4177.448 s, elapsed 4467.085 s + | RMS charge density error from multipole expansion : 0.426080E-01 + | Average real-space part of the electrostatic potential : -0.24672991 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11781.945 s, elapsed 12569.722 s + | Time get_set_full_local_matrix_scalapack: 1.980859 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.414 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.91474003 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93861206 eV (relative to internal zero) + | Occupation number: 1.99926456 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91323318 eV (relative to internal zero) + | Occupation number: 0.83124788 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02537888 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488665.35935101 Ha -13297260.98513101 eV + | XC energy correction : -34227.21200861 Ha -931369.82632944 eV + | XC potential correction : 44476.96847173 Ha 1210279.89047867 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 913.52703235 Ha 24858.33532835 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014498 Ha -0.00394500 eV + | --------------------------- + | Total energy : -839808.61058010 Ha -22852355.00890584 eV + | Total energy, T -> 0 : -839808.61072508 Ha -22852355.01285084 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61087005 Ha -22852355.01679584 eV + + Derived energy quantities: + | Kinetic energy : 852278.01644683 Ha 23191664.80643203 eV + | Electrostatic energy : -1657859.41501831 Ha -45112649.98900843 eV + | Energy correction for multipole + | error in Hartree potential : -0.08380785 Ha -2.28052776 eV + | Sum of eigenvalues per atom : -26227.33922117 eV + | Total energy (T->0) per atom : -45073.67852633 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67853411 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.936410 s + Time summed over all CPUs for getting density from density matrix: real work 18093.395 s, elapsed 19225.178 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1456E+00 + | Change of sum of eigenvalues : -0.1124E+03 eV + | Change of total energy : 0.1739E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.845 s 117.810 s + | Charge density update : 42.341 s 42.343 s + | Density mixing & preconditioning : 7.696 s 7.652 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.854 s 8.855 s + | Integration : 24.654 s 24.655 s + | Solution of K.-S. eqns. : 34.155 s 34.162 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240613, Time : 134216.071 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.1044670096 + | Charge integration error : 0.1044670096 + | Normalization factor for density and gradient : 0.9999928736 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.166727E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.107869E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.166758E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00131053 eV/Angstrom + | Dipole correction potential jump : -0.14021652 eV + Time summed over all CPUs for potential: real work 4177.615 s, elapsed 4472.125 s + | RMS charge density error from multipole expansion : 0.427186E-01 + | Average real-space part of the electrostatic potential : -0.24762579 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11781.805 s, elapsed 12583.671 s + | Time get_set_full_local_matrix_scalapack: 1.955446 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.430 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93895802 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95924245 eV (relative to internal zero) + | Occupation number: 1.99587773 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93843254 eV (relative to internal zero) + | Occupation number: 0.94076034 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02080990 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488677.42108499 Ha -13297589.20161206 eV + | XC energy correction : -34227.25991868 Ha -931371.13002852 eV + | XC potential correction : 44477.00999632 Ha 1210281.02042029 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 925.59301695 Ha 25186.66747468 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014013 Ha -0.00381300 eV + | --------------------------- + | Total energy : -839808.61271495 Ha -22852355.06699801 eV + | Total energy, T -> 0 : -839808.61285507 Ha -22852355.07081101 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.61299520 Ha -22852355.07462401 eV + + Derived energy quantities: + | Kinetic energy : 852280.64045560 Ha 23191736.20934350 eV + | Electrostatic energy : -1657861.99325187 Ha -45112720.14631300 eV + | Energy correction for multipole + | error in Hartree potential : -0.08367821 Ha -2.27699993 eV + | Sum of eigenvalues per atom : -26227.98659095 eV + | Total energy (T->0) per atom : -45073.67864065 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67864817 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.415 s + | Time get_set_full_local_matrix_scalapack: 1.760314 s + Time summed over all CPUs for getting density from density matrix: real work 18092.970 s, elapsed 19243.218 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1105E+00 + | Change of sum of eigenvalues : -0.3282E+03 eV + | Change of total energy : -0.5809E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.840 s 117.809 s + | Charge density update : 42.326 s 42.328 s + | Density mixing & preconditioning : 7.700 s 7.655 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.867 s 8.867 s + | Integration : 24.681 s 24.683 s + | Solution of K.-S. eqns. : 34.128 s 34.132 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240613, Time : 134413.928 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.1310216464 + | Charge integration error : 0.1310216464 + | Normalization factor for density and gradient : 0.9999910621 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.217568E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.122774E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.217576E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00211881 eV/Angstrom + | Dipole correction potential jump : -0.22669661 eV + Time summed over all CPUs for potential: real work 4177.408 s, elapsed 4462.683 s + | RMS charge density error from multipole expansion : 0.428094E-01 + | Average real-space part of the electrostatic potential : -0.24841222 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11782.308 s, elapsed 12571.121 s + | Time get_set_full_local_matrix_scalapack: 1.963294 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.490 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97500754 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97602967 eV (relative to internal zero) + | Occupation number: 1.11493501 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96453866 eV (relative to internal zero) + | Occupation number: 0.13873383 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01149101 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01149293 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.38800954 Ha -13298214.16342673 eV + | XC energy correction : -34227.31674889 Ha -931372.67645722 eV + | XC potential correction : 44477.06177189 Ha 1210282.42930527 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 948.56963177 Ha 25811.89297506 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012067 Ha -0.00328351 eV + | --------------------------- + | Total energy : -839808.60807931 Ha -22852354.94085603 eV + | Total energy, T -> 0 : -839808.60819998 Ha -22852354.94413954 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60832065 Ha -22852354.94742304 eV + + Derived energy quantities: + | Kinetic energy : 852282.66004821 Ha 23191791.16525467 eV + | Electrostatic energy : -1657863.95137864 Ha -45112773.42965348 eV + | Energy correction for multipole + | error in Hartree potential : -0.08332254 Ha -2.26732163 eV + | Sum of eigenvalues per atom : -26229.21925725 eV + | Total energy (T->0) per atom : -45073.67839081 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67839728 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.256 s + | Time get_set_full_local_matrix_scalapack: 1.852164 s + Time summed over all CPUs for getting density from density matrix: real work 18103.042 s, elapsed 19280.008 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1170E+00 + | Change of sum of eigenvalues : -0.6250E+03 eV + | Change of total energy : 0.1261E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.839 s 117.807 s + | Charge density update : 42.331 s 42.333 s + | Density mixing & preconditioning : 7.698 s 7.653 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.826 s 8.827 s + | Integration : 24.656 s 24.658 s + | Solution of K.-S. eqns. : 34.188 s 34.195 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240613, Time : 134611.781 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0890223292 + | Charge integration error : 0.0890223292 + | Normalization factor for density and gradient : 0.9999939272 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.163673E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.134368E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.163696E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00080370 eV/Angstrom + | Dipole correction potential jump : -0.08598941 eV + Time summed over all CPUs for potential: real work 4178.701 s, elapsed 4469.818 s + | RMS charge density error from multipole expansion : 0.429324E-01 + | Average real-space part of the electrostatic potential : -0.24926823 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11785.884 s, elapsed 12580.252 s + | Time get_set_full_local_matrix_scalapack: 1.944128 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.609 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00710671 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03368032 eV (relative to internal zero) + | Occupation number: 1.99982878 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00536508 eV (relative to internal zero) + | Occupation number: 0.80544745 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02831524 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02831667 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488716.09896437 Ha -13298641.68025951 eV + | XC energy correction : -34227.38418614 Ha -931374.51151831 eV + | XC potential correction : 44477.13159101 Ha 1210284.32917994 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 964.27826115 Ha 26239.34652923 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015072 Ha -0.00410125 eV + | --------------------------- + | Total energy : -839808.60802291 Ha -22852354.93932106 eV + | Total energy, T -> 0 : -839808.60817362 Ha -22852354.94342231 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60832434 Ha -22852354.94752356 eV + + Derived energy quantities: + | Kinetic energy : 852286.86695344 Ha 23191905.64097034 eV + | Electrostatic energy : -1657868.09079020 Ha -45112886.06877309 eV + | Energy correction for multipole + | error in Hartree potential : -0.08324602 Ha -2.26523934 eV + | Sum of eigenvalues per atom : -26230.06248572 eV + | Total energy (T->0) per atom : -45073.67838939 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67839748 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.409 s + | Time get_set_full_local_matrix_scalapack: 1.747415 s + Time summed over all CPUs for getting density from density matrix: real work 18098.824 s, elapsed 19254.397 s + Integration grid: deviation in total charge ( - N_e) = 2.692104E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6478E-01 + | Change of sum of eigenvalues : -0.4275E+03 eV + | Change of total energy : 0.1535E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.014 s 117.988 s + | Charge density update : 42.341 s 42.344 s + | Density mixing & preconditioning : 7.724 s 7.682 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.837 s 8.838 s + | Integration : 24.674 s 24.676 s + | Solution of K.-S. eqns. : 34.297 s 34.304 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240613, Time : 134809.833 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0135285617 + | Charge integration error : 0.0135285617 + | Normalization factor for density and gradient : 0.9999990771 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.184656E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.135602E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.184615E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00127771 eV/Angstrom + | Dipole correction potential jump : -0.13670509 eV + Time summed over all CPUs for potential: real work 4178.461 s, elapsed 4464.593 s + | RMS charge density error from multipole expansion : 0.428846E-01 + | Average real-space part of the electrostatic potential : -0.24910157 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11785.443 s, elapsed 12568.008 s + | Time get_set_full_local_matrix_scalapack: 1.937819 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.508 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01089184 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01177355 eV (relative to internal zero) + | Occupation number: 1.09923399 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00060726 eV (relative to internal zero) + | Occupation number: 0.14581924 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01116629 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01116793 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488719.94051896 Ha -13298746.21427865 eV + | XC energy correction : -34227.36845751 Ha -931374.08352051 eV + | XC potential correction : 44477.11053886 Ha 1210283.75632200 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 968.12571928 Ha 26344.04119170 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012367 Ha -0.00336532 eV + | --------------------------- + | Total energy : -839808.60744288 Ha -22852354.92353787 eV + | Total energy, T -> 0 : -839808.60756656 Ha -22852354.92690318 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60769023 Ha -22852354.93026850 eV + + Derived energy quantities: + | Kinetic energy : 852286.01729253 Ha 23191882.52052076 eV + | Electrostatic energy : -1657867.25627791 Ha -45112863.36053813 eV + | Energy correction for multipole + | error in Hartree potential : -0.08313329 Ha -2.26217181 eV + | Sum of eigenvalues per atom : -26230.26866722 eV + | Total energy (T->0) per atom : -45073.67835681 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67836345 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.273 s + | Time get_set_full_local_matrix_scalapack: 1.867246 s + Time summed over all CPUs for getting density from density matrix: real work 18097.051 s, elapsed 19242.789 s + Integration grid: deviation in total charge ( - N_e) = 2.601155E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6209E-01 + | Change of sum of eigenvalues : -0.1045E+03 eV + | Change of total energy : 0.1578E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.874 s 117.849 s + | Charge density update : 42.300 s 42.304 s + | Density mixing & preconditioning : 7.717 s 7.666 s + | Hartree multipole update : 0.098 s 0.097 s + | Hartree multipole summation : 8.847 s 8.848 s + | Integration : 24.658 s 24.660 s + | Solution of K.-S. eqns. : 34.208 s 34.214 s + | Total energy evaluation : 0.008 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240613, Time : 135007.689 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9811698545 + | Charge integration error : -0.0188301455 + | Normalization factor for density and gradient : 1.0000012845 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.161448E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.140358E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.161399E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00064780 eV/Angstrom + | Dipole correction potential jump : -0.06930953 eV + Time summed over all CPUs for potential: real work 4175.735 s, elapsed 4469.059 s + | RMS charge density error from multipole expansion : 0.427604E-01 + | Average real-space part of the electrostatic potential : -0.24878435 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11783.080 s, elapsed 12570.280 s + | Time get_set_full_local_matrix_scalapack: 1.979206 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 21.532 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01161028 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.04041706 eV (relative to internal zero) + | Occupation number: 1.99995377 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01009021 eV (relative to internal zero) + | Occupation number: 0.82978992 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03032686 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03032725 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488718.72053301 Ha -13298713.01677188 eV + | XC energy correction : -34227.51370390 Ha -931378.03587576 eV + | XC potential correction : 44477.29863242 Ha 1210288.87460805 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 966.86300504 Ha 26309.68098901 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015217 Ha -0.00414088 eV + | --------------------------- + | Total energy : -839808.60732400 Ha -22852354.92030299 eV + | Total energy, T -> 0 : -839808.60747618 Ha -22852354.92444387 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60762835 Ha -22852354.92858475 eV + + Derived energy quantities: + | Kinetic energy : 852291.93839158 Ha 23192043.64182362 eV + | Electrostatic energy : -1657873.03201169 Ha -45113020.52625085 eV + | Energy correction for multipole + | error in Hartree potential : -0.08303759 Ha -2.25956784 eV + | Sum of eigenvalues per atom : -26230.20318890 eV + | Total energy (T->0) per atom : -45073.67835196 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67836013 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.439 s + | Time get_set_full_local_matrix_scalapack: 1.692762 s + Time summed over all CPUs for getting density from density matrix: real work 18101.982 s, elapsed 19255.405 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5261E-01 + | Change of sum of eigenvalues : 0.3320E+02 eV + | Change of total energy : 0.3235E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.951 s 117.967 s + | Charge density update : 42.309 s 42.311 s + | Density mixing & preconditioning : 7.705 s 7.707 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.842 s 8.842 s + | Integration : 24.655 s 24.657 s + | Solution of K.-S. eqns. : 34.295 s 34.302 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240613, Time : 135205.700 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9913617562 + | Charge integration error : -0.0086382438 + | Normalization factor for density and gradient : 1.0000005893 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.155692E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.140233E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.155724E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00086556 eV/Angstrom + | Dipole correction potential jump : -0.09260825 eV + Time summed over all CPUs for potential: real work 4177.346 s, elapsed 4461.814 s + | RMS charge density error from multipole expansion : 0.427220E-01 + | Average real-space part of the electrostatic potential : -0.24867139 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11785.718 s, elapsed 12569.781 s + | Time get_set_full_local_matrix_scalapack: 1.975686 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.590 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00849523 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03712971 eV (relative to internal zero) + | Occupation number: 1.99994868 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00826786 eV (relative to internal zero) + | Occupation number: 0.97434858 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02886184 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02886190 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488718.10945242 Ha -13298696.38842281 eV + | XC energy correction : -34227.50149635 Ha -931377.70369161 eV + | XC potential correction : 44477.28477008 Ha 1210288.49739464 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 966.25367972 Ha 26293.10040331 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014085 Ha -0.00383280 eV + | --------------------------- + | Total energy : -839808.60722353 Ha -22852354.91756888 eV + | Total energy, T -> 0 : -839808.60736438 Ha -22852354.92140168 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60750523 Ha -22852354.92523449 eV + + Derived energy quantities: + | Kinetic energy : 852292.95854721 Ha 23192071.40167074 eV + | Electrostatic energy : -1657874.06427439 Ha -45113048.61554801 eV + | Energy correction for multipole + | error in Hartree potential : -0.08316697 Ha -2.26308848 eV + | Sum of eigenvalues per atom : -26230.17039137 eV + | Total energy (T->0) per atom : -45073.67834596 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67835352 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.259 s + | Time get_set_full_local_matrix_scalapack: 1.916379 s + Time summed over all CPUs for getting density from density matrix: real work 18113.513 s, elapsed 19275.782 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4394E-01 + | Change of sum of eigenvalues : 0.1663E+02 eV + | Change of total energy : 0.2734E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.056 s 118.031 s + | Charge density update : 42.388 s 42.391 s + | Density mixing & preconditioning : 7.699 s 7.659 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 8.824 s 8.825 s + | Integration : 24.654 s 24.656 s + | Solution of K.-S. eqns. : 34.354 s 34.359 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240613, Time : 135403.777 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0056536742 + | Charge integration error : 0.0056536742 + | Normalization factor for density and gradient : 0.9999996143 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.171780E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.146926E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.171807E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00098222 eV/Angstrom + | Dipole correction potential jump : -0.10509007 eV + Time summed over all CPUs for potential: real work 4176.822 s, elapsed 4469.400 s + | RMS charge density error from multipole expansion : 0.427577E-01 + | Average real-space part of the electrostatic potential : -0.24916144 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11785.443 s, elapsed 12576.294 s + | Time get_set_full_local_matrix_scalapack: 1.981616 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.494 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01010024 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01088766 eV (relative to internal zero) + | Occupation number: 1.08866744 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99995383 eV (relative to internal zero) + | Occupation number: 0.15131004 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01093383 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01093384 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488718.74317568 Ha -13298713.63291021 eV + | XC energy correction : -34227.60467682 Ha -931380.51137486 eV + | XC potential correction : 44477.41276114 Ha 1210291.98020846 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 966.86176713 Ha 26309.64730374 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012566 Ha -0.00341945 eV + | --------------------------- + | Total energy : -839808.60804879 Ha -22852354.94002529 eV + | Total energy, T -> 0 : -839808.60817445 Ha -22852354.94344474 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60830011 Ha -22852354.94686420 eV + + Derived energy quantities: + | Kinetic energy : 852301.53237704 Ha 23192304.70745094 eV + | Electrostatic energy : -1657882.53574901 Ha -45113279.13610137 eV + | Energy correction for multipole + | error in Hartree potential : -0.08363724 Ha -2.27588503 eV + | Sum of eigenvalues per atom : -26230.20440416 eV + | Total energy (T->0) per atom : -45073.67838944 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67839618 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.408 s + | Time get_set_full_local_matrix_scalapack: 1.699388 s + Time summed over all CPUs for getting density from density matrix: real work 18100.865 s, elapsed 19222.907 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3808E-01 + | Change of sum of eigenvalues : -0.1724E+02 eV + | Change of total energy : -0.2246E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.828 s 117.800 s + | Charge density update : 42.220 s 42.222 s + | Density mixing & preconditioning : 7.710 s 7.668 s + | Hartree multipole update : 0.094 s 0.094 s + | Hartree multipole summation : 8.836 s 8.836 s + | Integration : 24.669 s 24.670 s + | Solution of K.-S. eqns. : 34.252 s 34.256 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240613, Time : 135601.628 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9838248123 + | Charge integration error : -0.0161751877 + | Normalization factor for density and gradient : 1.0000011034 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.110714E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.152189E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.110707E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00051280 eV/Angstrom + | Dipole correction potential jump : -0.05486627 eV + Time summed over all CPUs for potential: real work 4177.242 s, elapsed 4464.767 s + | RMS charge density error from multipole expansion : 0.427162E-01 + | Average real-space part of the electrostatic potential : -0.24919990 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11784.452 s, elapsed 12581.374 s + | Time get_set_full_local_matrix_scalapack: 1.937993 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.472 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01354772 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03925130 eV (relative to internal zero) + | Occupation number: 1.99972206 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01336109 eV (relative to internal zero) + | Occupation number: 0.97894262 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02589021 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02589098 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488719.06777018 Ha -13298722.46557585 eV + | XC energy correction : -34227.74212866 Ha -931384.25162974 eV + | XC potential correction : 44477.58823330 Ha 1210296.75504911 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 967.14932016 Ha 26317.47201986 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013951 Ha -0.00379636 eV + | --------------------------- + | Total energy : -839808.60706992 Ha -22852354.91338903 eV + | Total energy, T -> 0 : -839808.60720943 Ha -22852354.91718538 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60734895 Ha -22852354.92098174 eV + + Derived energy quantities: + | Kinetic energy : 852308.00526447 Ha 23192480.84367960 eV + | Electrostatic energy : -1657888.87020574 Ha -45113451.50543889 eV + | Energy correction for multipole + | error in Hartree potential : -0.08370399 Ha -2.27770146 eV + | Sum of eigenvalues per atom : -26230.22182559 eV + | Total energy (T->0) per atom : -45073.67833764 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67834513 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.870606 s + Time summed over all CPUs for getting density from density matrix: real work 18101.352 s, elapsed 19281.111 s + Integration grid: deviation in total charge ( - N_e) = 2.746674E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4170E-01 + | Change of sum of eigenvalues : -0.8833E+01 eV + | Change of total energy : 0.2664E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.912 s 117.878 s + | Charge density update : 42.363 s 42.366 s + | Density mixing & preconditioning : 7.709 s 7.663 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.828 s 8.828 s + | Integration : 24.677 s 24.678 s + | Solution of K.-S. eqns. : 34.178 s 34.188 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240613, Time : 135759.557 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0027750949 + | Charge integration error : 0.0027750949 + | Normalization factor for density and gradient : 0.9999998107 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.207239E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.153878E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.207249E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00007517 eV/Angstrom + | Dipole correction potential jump : -0.00804251 eV + Time summed over all CPUs for potential: real work 4178.092 s, elapsed 4468.195 s + | RMS charge density error from multipole expansion : 0.426725E-01 + | Average real-space part of the electrostatic potential : -0.24905289 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11784.416 s, elapsed 12574.054 s + | Time get_set_full_local_matrix_scalapack: 1.990242 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.438 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01810714 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.04379969 eV (relative to internal zero) + | Occupation number: 1.99972037 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01509871 eV (relative to internal zero) + | Occupation number: 0.67050422 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02870098 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02870203 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488720.19593182 Ha -13298753.16441602 eV + | XC energy correction : -34227.75503566 Ha -931384.60284722 eV + | XC potential correction : 44477.60441631 Ha 1210297.19541106 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 968.27332583 Ha 26348.05777030 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015375 Ha -0.00418365 eV + | --------------------------- + | Total energy : -839808.60794989 Ha -22852354.93733430 eV + | Total energy, T -> 0 : -839808.60810364 Ha -22852354.94151794 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60825739 Ha -22852354.94570158 eV + + Derived energy quantities: + | Kinetic energy : 852308.05469198 Ha 23192482.18867052 eV + | Electrostatic energy : -1657888.90760621 Ha -45113452.52315760 eV + | Energy correction for multipole + | error in Hartree potential : -0.08356747 Ha -2.27398647 eV + | Sum of eigenvalues per atom : -26230.28237557 eV + | Total energy (T->0) per atom : -45073.67838564 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67839389 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.414 s + | Time get_set_full_local_matrix_scalapack: 1.713719 s + Time summed over all CPUs for getting density from density matrix: real work 18103.348 s, elapsed 19259.777 s + Integration grid: deviation in total charge ( - N_e) = 3.183231E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1761E-01 + | Change of sum of eigenvalues : -0.3070E+02 eV + | Change of total energy : -0.2395E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.880 s 117.845 s + | Charge density update : 42.313 s 42.316 s + | Density mixing & preconditioning : 7.709 s 7.662 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.840 s 8.841 s + | Integration : 24.662 s 24.664 s + | Solution of K.-S. eqns. : 34.200 s 34.208 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240613, Time : 135957.453 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0037332332 + | Charge integration error : 0.0037332332 + | Normalization factor for density and gradient : 0.9999997453 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.225702E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.154217E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.225726E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00045114 eV/Angstrom + | Dipole correction potential jump : -0.04826876 eV + Time summed over all CPUs for potential: real work 4176.183 s, elapsed 4460.988 s + | RMS charge density error from multipole expansion : 0.426030E-01 + | Average real-space part of the electrostatic potential : -0.24878197 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11785.057 s, elapsed 12574.262 s + | Time get_set_full_local_matrix_scalapack: 1.953935 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.897 s + Finished solving standard eigenproblem + | Time : 21.625 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01898016 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.04522830 eV (relative to internal zero) + | Occupation number: 1.99979441 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01830808 eV (relative to internal zero) + | Occupation number: 0.92427804 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02692022 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02692155 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488722.40392341 Ha -13298813.24692429 eV + | XC energy correction : -34227.72749647 Ha -931383.85346759 eV + | XC potential correction : 44477.56994799 Ha 1210296.25748040 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 970.48921900 Ha 26408.35529134 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014485 Ha -0.00394152 eV + | --------------------------- + | Total energy : -839808.60697744 Ha -22852354.91087255 eV + | Total energy, T -> 0 : -839808.60712229 Ha -22852354.91481407 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60726714 Ha -22852354.91875559 eV + + Derived energy quantities: + | Kinetic energy : 852307.03356801 Ha 23192454.40247362 eV + | Electrostatic energy : -1657887.91304899 Ha -45113425.45987859 eV + | Energy correction for multipole + | error in Hartree potential : -0.08345904 Ha -2.27103598 eV + | Sum of eigenvalues per atom : -26230.40088151 eV + | Total energy (T->0) per atom : -45073.67833297 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67834074 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.871673 s + Time summed over all CPUs for getting density from density matrix: real work 18108.490 s, elapsed 19329.268 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3998E-01 + | Change of sum of eigenvalues : -0.6008E+02 eV + | Change of total energy : 0.2646E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.147 s 118.117 s + | Charge density update : 42.495 s 42.498 s + | Density mixing & preconditioning : 7.706 s 7.659 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.820 s 8.820 s + | Integration : 24.664 s 24.666 s + | Solution of K.-S. eqns. : 34.329 s 34.334 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240613, Time : 140155.618 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9876370844 + | Charge integration error : -0.0123629156 + | Normalization factor for density and gradient : 1.0000008434 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.112000E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.151884E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.112002E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00037595 eV/Angstrom + | Dipole correction potential jump : -0.04022342 eV + Time summed over all CPUs for potential: real work 4176.881 s, elapsed 4467.342 s + | RMS charge density error from multipole expansion : 0.425967E-01 + | Average real-space part of the electrostatic potential : -0.24874323 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11783.816 s, elapsed 12574.081 s + | Time get_set_full_local_matrix_scalapack: 1.956146 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.533 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01552393 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.04080914 eV (relative to internal zero) + | Occupation number: 1.99965093 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01413246 eV (relative to internal zero) + | Occupation number: 0.84399690 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02667668 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02667739 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488720.38927929 Ha -13298758.42566847 eV + | XC energy correction : -34227.70677663 Ha -931383.28965224 eV + | XC potential correction : 44477.54584776 Ha 1210295.60167968 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 968.47769404 Ha 26353.61891213 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014959 Ha -0.00407046 eV + | --------------------------- + | Total energy : -839808.60723868 Ha -22852354.91798132 eV + | Total energy, T -> 0 : -839808.60738827 Ha -22852354.92205178 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60753786 Ha -22852354.92612224 eV + + Derived energy quantities: + | Kinetic energy : 852307.36115093 Ha 23192463.31645841 eV + | Electrostatic energy : -1657888.26161298 Ha -45113434.94478749 eV + | Energy correction for multipole + | error in Hartree potential : -0.08360702 Ha -2.27506274 eV + | Sum of eigenvalues per atom : -26230.29275280 eV + | Total energy (T->0) per atom : -45073.67834724 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67835527 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.400 s + | Time get_set_full_local_matrix_scalapack: 1.771511 s + Time summed over all CPUs for getting density from density matrix: real work 18102.698 s, elapsed 19266.433 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1376E-01 + | Change of sum of eigenvalues : 0.5482E+02 eV + | Change of total energy : -0.7109E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.962 s 117.937 s + | Charge density update : 42.368 s 42.370 s + | Density mixing & preconditioning : 7.707 s 7.663 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.832 s 8.833 s + | Integration : 24.663 s 24.664 s + | Solution of K.-S. eqns. : 34.258 s 34.265 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240613, Time : 140353.606 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9981819687 + | Charge integration error : -0.0018180313 + | Normalization factor for density and gradient : 1.0000001240 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.119297E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.151350E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.119343E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00042155 eV/Angstrom + | Dipole correction potential jump : -0.04510275 eV + Time summed over all CPUs for potential: real work 4177.425 s, elapsed 4463.309 s + | RMS charge density error from multipole expansion : 0.425976E-01 + | Average real-space part of the electrostatic potential : -0.24873781 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11784.520 s, elapsed 12576.785 s + | Time get_set_full_local_matrix_scalapack: 1.961082 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.499 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01422543 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03994280 eV (relative to internal zero) + | Occupation number: 1.99972415 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01291633 eV (relative to internal zero) + | Occupation number: 0.85312335 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02702647 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02702708 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488719.65358987 Ha -13298738.40654077 eV + | XC energy correction : -34227.71094354 Ha -931383.40303966 eV + | XC potential correction : 44477.55172370 Ha 1210295.76157213 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 967.74035872 Ha 26333.55499724 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014907 Ha -0.00405638 eV + | --------------------------- + | Total energy : -839808.60717555 Ha -22852354.91626347 eV + | Total energy, T -> 0 : -839808.60732462 Ha -22852354.92031985 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60747369 Ha -22852354.92437623 eV + + Derived energy quantities: + | Kinetic energy : 852307.46621898 Ha 23192466.17550555 eV + | Electrostatic energy : -1657888.36245099 Ha -45113437.68872936 eV + | Energy correction for multipole + | error in Hartree potential : -0.08362594 Ha -2.27557762 eV + | Sum of eigenvalues per atom : -26230.25326734 eV + | Total energy (T->0) per atom : -45073.67834383 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67835183 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.845142 s + Time summed over all CPUs for getting density from density matrix: real work 18110.791 s, elapsed 19227.225 s + Integration grid: deviation in total charge ( - N_e) = 2.946763E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2344E-01 + | Change of sum of eigenvalues : 0.2002E+02 eV + | Change of total energy : 0.1718E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.831 s 117.797 s + | Charge density update : 42.236 s 42.238 s + | Density mixing & preconditioning : 7.716 s 7.668 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.824 s 8.825 s + | Integration : 24.668 s 24.670 s + | Solution of K.-S. eqns. : 34.248 s 34.255 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240613, Time : 140551.453 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9854718766 + | Charge integration error : -0.0145281234 + | Normalization factor for density and gradient : 1.0000009911 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.126194E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.149474E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.126150E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00055123 eV/Angstrom + | Dipole correction potential jump : -0.05897736 eV + Time summed over all CPUs for potential: real work 4178.229 s, elapsed 4474.636 s + | RMS charge density error from multipole expansion : 0.425643E-01 + | Average real-space part of the electrostatic potential : -0.24854973 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11784.800 s, elapsed 12580.871 s + | Time get_set_full_local_matrix_scalapack: 1.971672 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.867 s + Finished solving standard eigenproblem + | Time : 21.648 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00829106 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03418345 eV (relative to internal zero) + | Occupation number: 1.99974949 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00715614 eV (relative to internal zero) + | Occupation number: 0.87248528 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02702732 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02702801 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488716.36492657 Ha -13298648.91745933 eV + | XC energy correction : -34227.72756315 Ha -931383.85528216 eV + | XC potential correction : 44477.57690364 Ha 1210296.44675334 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 964.44320514 Ha 26243.83488343 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014790 Ha -0.00402463 eV + | --------------------------- + | Total energy : -839808.60710550 Ha -22852354.91435714 eV + | Total energy, T -> 0 : -839808.60725340 Ha -22852354.91838177 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60740130 Ha -22852354.92240640 eV + + Derived energy quantities: + | Kinetic energy : 852307.71783997 Ha 23192473.02246094 eV + | Electrostatic energy : -1657888.59738232 Ha -45113444.08153592 eV + | Energy correction for multipole + | error in Hartree potential : -0.08369919 Ha -2.27757072 eV + | Sum of eigenvalues per atom : -26230.07676027 eV + | Total energy (T->0) per atom : -45073.67834000 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67834794 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.440 s + | Time get_set_full_local_matrix_scalapack: 1.696735 s + Time summed over all CPUs for getting density from density matrix: real work 18109.787 s, elapsed 19210.140 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2130E-01 + | Change of sum of eigenvalues : 0.8949E+02 eV + | Change of total energy : 0.1906E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.961 s 117.926 s + | Charge density update : 42.223 s 42.226 s + | Density mixing & preconditioning : 7.699 s 7.654 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.870 s 8.871 s + | Integration : 24.676 s 24.677 s + | Solution of K.-S. eqns. : 34.352 s 34.356 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240613, Time : 140749.429 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9982986725 + | Charge integration error : -0.0017013275 + | Normalization factor for density and gradient : 1.0000001161 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.120392E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.149481E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.120335E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00066326 eV/Angstrom + | Dipole correction potential jump : -0.07096361 eV + Time summed over all CPUs for potential: real work 4175.753 s, elapsed 4476.026 s + | RMS charge density error from multipole expansion : 0.425412E-01 + | Average real-space part of the electrostatic potential : -0.24844926 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.170 s, elapsed 12569.763 s + | Time get_set_full_local_matrix_scalapack: 1.963560 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.915 s + Finished solving standard eigenproblem + | Time : 21.507 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00542276 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03203263 eV (relative to internal zero) + | Occupation number: 1.99983225 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00462769 eV (relative to internal zero) + | Occupation number: 0.91047513 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02740493 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740579 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.74886295 Ha -13298604.94213055 eV + | XC energy correction : -34227.75305391 Ha -931384.54892109 eV + | XC potential correction : 44477.61108954 Ha 1210297.37699905 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.81858449 Ha 26199.62670642 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014541 Ha -0.00395682 eV + | --------------------------- + | Total energy : -839808.60696737 Ha -22852354.91059859 eV + | Total energy, T -> 0 : -839808.60711278 Ha -22852354.91455540 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60725819 Ha -22852354.91851222 eV + + Derived energy quantities: + | Kinetic energy : 852308.23827790 Ha 23192487.18429762 eV + | Electrostatic energy : -1657889.09219136 Ha -45113457.54597512 eV + | Energy correction for multipole + | error in Hartree potential : -0.08372698 Ha -2.27832717 eV + | Sum of eigenvalues per atom : -26229.99002393 eV + | Total energy (T->0) per atom : -45073.67833246 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67834026 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.811003 s + Time summed over all CPUs for getting density from density matrix: real work 18111.186 s, elapsed 19242.010 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1882E-01 + | Change of sum of eigenvalues : 0.4398E+02 eV + | Change of total energy : 0.3759E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.858 s 117.830 s + | Charge density update : 42.242 s 42.245 s + | Density mixing & preconditioning : 7.709 s 7.663 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.849 s 8.849 s + | Integration : 24.655 s 24.657 s + | Solution of K.-S. eqns. : 34.269 s 34.274 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240613, Time : 140947.309 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0099946675 + | Charge integration error : 0.0099946675 + | Normalization factor for density and gradient : 0.9999993182 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.141022E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150176E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.141049E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00065337 eV/Angstrom + | Dipole correction potential jump : -0.06990622 eV + Time summed over all CPUs for potential: real work 4177.805 s, elapsed 4472.695 s + | RMS charge density error from multipole expansion : 0.425561E-01 + | Average real-space part of the electrostatic potential : -0.24854313 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11786.948 s, elapsed 12573.666 s + | Time get_set_full_local_matrix_scalapack: 1.958095 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.447 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00689569 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03340355 eV (relative to internal zero) + | Occupation number: 1.99982230 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00628605 eV (relative to internal zero) + | Occupation number: 0.93129467 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02711750 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02711818 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.58359036 Ha -13298627.65621913 eV + | XC energy correction : -34227.75739368 Ha -931384.66701208 eV + | XC potential correction : 44477.61523476 Ha 1210297.48979623 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.65353613 Ha 26222.34689645 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014374 Ha -0.00391127 eV + | --------------------------- + | Total energy : -839808.60693769 Ha -22852354.90979094 eV + | Total energy, T -> 0 : -839808.60708143 Ha -22852354.91370220 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60722517 Ha -22852354.91761347 eV + + Derived energy quantities: + | Kinetic energy : 852308.55924018 Ha 23192495.91812547 eV + | Electrostatic energy : -1657889.40878419 Ha -45113466.16090433 eV + | Energy correction for multipole + | error in Hartree potential : -0.08375455 Ha -2.27907740 eV + | Sum of eigenvalues per atom : -26230.03482489 eV + | Total energy (T->0) per atom : -45073.67833077 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833849 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.450 s + | Time get_set_full_local_matrix_scalapack: 1.698570 s + Time summed over all CPUs for getting density from density matrix: real work 18120.533 s, elapsed 19259.120 s + Integration grid: deviation in total charge ( - N_e) = 2.655725E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1234E-01 + | Change of sum of eigenvalues : -0.2271E+02 eV + | Change of total energy : 0.8077E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.887 s 117.855 s + | Charge density update : 42.330 s 42.332 s + | Density mixing & preconditioning : 7.703 s 7.657 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.846 s 8.846 s + | Integration : 24.662 s 24.663 s + | Solution of K.-S. eqns. : 34.193 s 34.202 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240613, Time : 141145.211 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9974662812 + | Charge integration error : -0.0025337188 + | Normalization factor for density and gradient : 1.0000001728 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.159448E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150204E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.159438E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00065388 eV/Angstrom + | Dipole correction potential jump : -0.06995995 eV + Time summed over all CPUs for potential: real work 4176.039 s, elapsed 4469.108 s + | RMS charge density error from multipole expansion : 0.425530E-01 + | Average real-space part of the electrostatic potential : -0.24852814 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11785.840 s, elapsed 12579.879 s + | Time get_set_full_local_matrix_scalapack: 1.945303 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.562 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00660555 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03296710 eV (relative to internal zero) + | Occupation number: 1.99980706 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00601287 eV (relative to internal zero) + | Occupation number: 0.93320095 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02695423 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02695489 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.45625961 Ha -13298624.19137307 eV + | XC energy correction : -34227.75718130 Ha -931384.66123307 eV + | XC potential correction : 44477.61523484 Ha 1210297.48979832 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.52599082 Ha 26218.87621202 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014357 Ha -0.00390660 eV + | --------------------------- + | Total energy : -839808.60693980 Ha -22852354.90984822 eV + | Total energy, T -> 0 : -839808.60708336 Ha -22852354.91375482 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60722693 Ha -22852354.91766142 eV + + Derived energy quantities: + | Kinetic energy : 852308.63230307 Ha 23192497.90626783 eV + | Electrostatic energy : -1657889.48206156 Ha -45113468.15488298 eV + | Energy correction for multipole + | error in Hartree potential : -0.08375995 Ha -2.27922432 eV + | Sum of eigenvalues per atom : -26230.02799087 eV + | Total energy (T->0) per atom : -45073.67833088 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833858 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.267 s + | Time get_set_full_local_matrix_scalapack: 1.869224 s + Time summed over all CPUs for getting density from density matrix: real work 18115.999 s, elapsed 19233.472 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9674E-02 + | Change of sum of eigenvalues : 0.3465E+01 eV + | Change of total energy : -0.5728E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.946 s 117.922 s + | Charge density update : 42.267 s 42.270 s + | Density mixing & preconditioning : 7.703 s 7.660 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.836 s 8.836 s + | Integration : 24.673 s 24.675 s + | Solution of K.-S. eqns. : 34.320 s 34.329 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240613, Time : 141343.185 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0060833692 + | Charge integration error : 0.0060833692 + | Normalization factor for density and gradient : 0.9999995850 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.152664E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150082E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.152592E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00066498 eV/Angstrom + | Dipole correction potential jump : -0.07114763 eV + Time summed over all CPUs for potential: real work 4177.171 s, elapsed 4469.059 s + | RMS charge density error from multipole expansion : 0.425659E-01 + | Average real-space part of the electrostatic potential : -0.24859466 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11786.159 s, elapsed 12576.678 s + | Time get_set_full_local_matrix_scalapack: 1.961995 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.593 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00710301 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03342519 eV (relative to internal zero) + | Occupation number: 1.99980275 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00658730 eV (relative to internal zero) + | Occupation number: 0.94186005 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02683789 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02683866 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.76134822 Ha -13298632.49325656 eV + | XC energy correction : -34227.75024873 Ha -931384.47258812 eV + | XC potential correction : 44477.60568722 Ha 1210297.22999425 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.83369349 Ha 26227.24922760 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014273 Ha -0.00388385 eV + | --------------------------- + | Total energy : -839808.60694079 Ha -22852354.90987524 eV + | Total energy, T -> 0 : -839808.60708352 Ha -22852354.91375909 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60722625 Ha -22852354.91764294 eV + + Derived energy quantities: + | Kinetic energy : 852308.51302629 Ha 23192494.66058162 eV + | Electrostatic energy : -1657889.36971835 Ha -45113465.09786873 eV + | Energy correction for multipole + | error in Hartree potential : -0.08378348 Ha -2.27986446 eV + | Sum of eigenvalues per atom : -26230.04436540 eV + | Total energy (T->0) per atom : -45073.67833089 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833855 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.427 s + | Time get_set_full_local_matrix_scalapack: 1.751346 s + Time summed over all CPUs for getting density from density matrix: real work 18113.339 s, elapsed 19252.977 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1002E-01 + | Change of sum of eigenvalues : -0.8302E+01 eV + | Change of total energy : -0.2702E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.983 s 117.948 s + | Charge density update : 42.346 s 42.350 s + | Density mixing & preconditioning : 7.686 s 7.637 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.836 s 8.836 s + | Integration : 24.667 s 24.670 s + | Solution of K.-S. eqns. : 34.305 s 34.311 s + | Total energy evaluation : 0.008 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240613, Time : 141541.181 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020784598 + | Charge integration error : 0.0020784598 + | Normalization factor for density and gradient : 0.9999998582 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.129688E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150315E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.129686E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00067302 eV/Angstrom + | Dipole correction potential jump : -0.07200802 eV + Time summed over all CPUs for potential: real work 4176.136 s, elapsed 4463.236 s + | RMS charge density error from multipole expansion : 0.425681E-01 + | Average real-space part of the electrostatic potential : -0.24861706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.717 s, elapsed 12578.732 s + | Time get_set_full_local_matrix_scalapack: 1.988866 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.914 s + Finished solving standard eigenproblem + | Time : 21.692 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00718013 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03376697 eV (relative to internal zero) + | Occupation number: 1.99983005 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00666094 eV (relative to internal zero) + | Occupation number: 0.94146865 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02710603 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02710678 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.73693141 Ha -13298631.82884148 eV + | XC energy correction : -34227.75493067 Ha -931384.59999028 eV + | XC potential correction : 44477.61144233 Ha 1210297.38659886 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.80821077 Ha 26226.55580755 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014274 Ha -0.00388405 eV + | --------------------------- + | Total energy : -839808.60693353 Ha -22852354.90967777 eV + | Total energy, T -> 0 : -839808.60707627 Ha -22852354.91356182 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60721901 Ha -22852354.91744586 eV + + Derived energy quantities: + | Kinetic energy : 852308.73756443 Ha 23192500.77057532 eV + | Electrostatic energy : -1657889.58956729 Ha -45113471.08026280 eV + | Energy correction for multipole + | error in Hartree potential : -0.08378932 Ha -2.28002345 eV + | Sum of eigenvalues per atom : -26230.04305491 eV + | Total energy (T->0) per atom : -45073.67833050 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833816 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.803334 s + Time summed over all CPUs for getting density from density matrix: real work 18114.750 s, elapsed 19265.494 s + Integration grid: deviation in total charge ( - N_e) = 2.655725E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9424E-02 + | Change of sum of eigenvalues : 0.6644E+00 eV + | Change of total energy : 0.1975E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.109 s 118.084 s + | Charge density update : 42.327 s 42.331 s + | Density mixing & preconditioning : 7.707 s 7.663 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.824 s 8.825 s + | Integration : 24.671 s 24.673 s + | Solution of K.-S. eqns. : 34.446 s 34.452 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240613, Time : 141739.316 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0018704258 + | Charge integration error : 0.0018704258 + | Normalization factor for density and gradient : 0.9999998724 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.144904E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150727E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.144927E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00067484 eV/Angstrom + | Dipole correction potential jump : -0.07220268 eV + Time summed over all CPUs for potential: real work 4176.921 s, elapsed 4467.183 s + | RMS charge density error from multipole expansion : 0.425822E-01 + | Average real-space part of the electrostatic potential : -0.24871007 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.629 s, elapsed 12580.332 s + | Time get_set_full_local_matrix_scalapack: 1.972593 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.422 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00664497 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03340165 eV (relative to internal zero) + | Occupation number: 1.99984565 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00613711 eV (relative to internal zero) + | Occupation number: 0.94274281 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02726454 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726502 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.25959256 Ha -13298618.83979050 eV + | XC energy correction : -34227.77049862 Ha -931385.02361566 eV + | XC potential correction : 44477.63099888 Ha 1210297.91875960 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.32688821 Ha 26213.45835435 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014253 Ha -0.00387853 eV + | --------------------------- + | Total energy : -839808.60692864 Ha -22852354.90954463 eV + | Total energy, T -> 0 : -839808.60707118 Ha -22852354.91342317 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60721371 Ha -22852354.91730170 eV + + Derived energy quantities: + | Kinetic energy : 852309.72561948 Ha 23192527.65692120 eV + | Electrostatic energy : -1657890.56204950 Ha -45113497.54285017 eV + | Energy correction for multipole + | error in Hartree potential : -0.08385236 Ha -2.28173873 eV + | Sum of eigenvalues per atom : -26230.01743548 eV + | Total energy (T->0) per atom : -45073.67833022 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833787 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.442 s + | Time get_set_full_local_matrix_scalapack: 1.688676 s + Time summed over all CPUs for getting density from density matrix: real work 18117.442 s, elapsed 19222.561 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8717E-02 + | Change of sum of eigenvalues : 0.1299E+02 eV + | Change of total energy : 0.1331E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.925 s 117.891 s + | Charge density update : 42.239 s 42.241 s + | Density mixing & preconditioning : 7.707 s 7.660 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.855 s 8.856 s + | Integration : 24.675 s 24.676 s + | Solution of K.-S. eqns. : 34.309 s 34.315 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240613, Time : 141937.255 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9985243905 + | Charge integration error : -0.0014756095 + | Normalization factor for density and gradient : 1.0000001007 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.120431E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150806E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.120410E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00066793 eV/Angstrom + | Dipole correction potential jump : -0.07146317 eV + Time summed over all CPUs for potential: real work 4176.039 s, elapsed 4461.654 s + | RMS charge density error from multipole expansion : 0.425827E-01 + | Average real-space part of the electrostatic potential : -0.24871340 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.670 s, elapsed 12571.112 s + | Time get_set_full_local_matrix_scalapack: 1.980926 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.680 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00676224 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03327264 eV (relative to internal zero) + | Occupation number: 1.99982256 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00629940 eV (relative to internal zero) + | Occupation number: 0.94781130 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02697325 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02697385 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.35390064 Ha -13298621.40604390 eV + | XC energy correction : -34227.77264775 Ha -931385.08209639 eV + | XC potential correction : 44477.63380405 Ha 1210297.99509227 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.42054147 Ha 26216.00678910 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014211 Ha -0.00386699 eV + | --------------------------- + | Total energy : -839808.60692742 Ha -22852354.90951134 eV + | Total energy, T -> 0 : -839808.60706953 Ha -22852354.91337833 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60721164 Ha -22852354.91724532 eV + + Derived energy quantities: + | Kinetic energy : 852309.89973711 Ha 23192532.39490306 eV + | Electrostatic energy : -1657890.73401679 Ha -45113502.22231800 eV + | Energy correction for multipole + | error in Hartree potential : -0.08386266 Ha -2.28201900 eV + | Sum of eigenvalues per atom : -26230.02249713 eV + | Total energy (T->0) per atom : -45073.67833013 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833776 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.259 s + | Time get_set_full_local_matrix_scalapack: 1.852021 s + Time summed over all CPUs for getting density from density matrix: real work 18114.098 s, elapsed 19223.820 s + Integration grid: deviation in total charge ( - N_e) = 2.546585E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8112E-02 + | Change of sum of eigenvalues : -0.2566E+01 eV + | Change of total energy : 0.3330E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.025 s 117.997 s + | Charge density update : 42.221 s 42.223 s + | Density mixing & preconditioning : 7.708 s 7.663 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.840 s 8.840 s + | Integration : 24.657 s 24.659 s + | Solution of K.-S. eqns. : 34.465 s 34.469 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240613, Time : 142135.305 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0058207201 + | Charge integration error : 0.0058207201 + | Normalization factor for density and gradient : 0.9999996029 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.165422E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.151345E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.165382E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00069959 eV/Angstrom + | Dipole correction potential jump : -0.07485094 eV + Time summed over all CPUs for potential: real work 4179.166 s, elapsed 4467.845 s + | RMS charge density error from multipole expansion : 0.425715E-01 + | Average real-space part of the electrostatic potential : -0.24867722 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11786.868 s, elapsed 12576.925 s + | Time get_set_full_local_matrix_scalapack: 1.996112 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.528 s + Finished back-transformation of eigenvectors + | Time : 3.136 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00743096 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03412138 eV (relative to internal zero) + | Occupation number: 1.99983973 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00718025 eV (relative to internal zero) + | Occupation number: 0.97171625 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02694114 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02694133 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.92505049 Ha -13298636.94782204 eV + | XC energy correction : -34227.76270328 Ha -931384.81149384 eV + | XC potential correction : 44477.62053079 Ha 1210297.63390852 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.99504253 Ha 26231.63975831 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013985 Ha -0.00380559 eV + | --------------------------- + | Total energy : -839808.60690501 Ha -22852354.90890146 eV + | Total energy, T -> 0 : -839808.60704486 Ha -22852354.91270705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60718471 Ha -22852354.91651265 eV + + Derived energy quantities: + | Kinetic energy : 852309.40577077 Ha 23192518.95339485 eV + | Electrostatic energy : -1657890.24997249 Ha -45113489.05080247 eV + | Energy correction for multipole + | error in Hartree potential : -0.08382492 Ha -2.28099201 eV + | Sum of eigenvalues per atom : -26230.05315152 eV + | Total energy (T->0) per atom : -45073.67832881 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833632 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.448 s + | Time get_set_full_local_matrix_scalapack: 1.715491 s + Time summed over all CPUs for getting density from density matrix: real work 18119.610 s, elapsed 19214.835 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8086E-02 + | Change of sum of eigenvalues : -0.1554E+02 eV + | Change of total energy : 0.6099E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.921 s 117.889 s + | Charge density update : 42.259 s 42.261 s + | Density mixing & preconditioning : 7.715 s 7.665 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.833 s 8.834 s + | Integration : 24.668 s 24.669 s + | Solution of K.-S. eqns. : 34.316 s 34.319 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240613, Time : 142333.242 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0026353152 + | Charge integration error : 0.0026353152 + | Normalization factor for density and gradient : 0.9999998202 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.194624E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.151547E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.194644E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00073059 eV/Angstrom + | Dipole correction potential jump : -0.07816760 eV + Time summed over all CPUs for potential: real work 4175.568 s, elapsed 4464.651 s + | RMS charge density error from multipole expansion : 0.425638E-01 + | Average real-space part of the electrostatic potential : -0.24865706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.658 s, elapsed 12584.117 s + | Time get_set_full_local_matrix_scalapack: 1.951606 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 21.489 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00777005 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03490708 eV (relative to internal zero) + | Occupation number: 1.99987584 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00763213 eV (relative to internal zero) + | Occupation number: 0.98443823 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727495 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727514 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488716.15936584 Ha -13298643.32386712 eV + | XC energy correction : -34227.76624481 Ha -931384.90786356 eV + | XC potential correction : 44477.62490927 Ha 1210297.75305288 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 964.22852682 Ha 26237.99318929 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013863 Ha -0.00377245 eV + | --------------------------- + | Total energy : -839808.60689911 Ha -22852354.90874092 eV + | Total energy, T -> 0 : -839808.60703774 Ha -22852354.91251337 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717638 Ha -22852354.91628582 eV + + Derived energy quantities: + | Kinetic energy : 852309.43679897 Ha 23192519.79771526 eV + | Electrostatic energy : -1657890.27745327 Ha -45113489.79859262 eV + | Energy correction for multipole + | error in Hartree potential : -0.08380363 Ha -2.28041278 eV + | Sum of eigenvalues per atom : -26230.06572755 eV + | Total energy (T->0) per atom : -45073.67832843 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833587 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.254 s + | Time get_set_full_local_matrix_scalapack: 1.896668 s + Time summed over all CPUs for getting density from density matrix: real work 18116.722 s, elapsed 19305.850 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5161E-02 + | Change of sum of eigenvalues : -0.6376E+01 eV + | Change of total energy : 0.1605E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.027 s 117.996 s + | Charge density update : 42.424 s 42.426 s + | Density mixing & preconditioning : 7.717 s 7.672 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.829 s 8.830 s + | Integration : 24.689 s 24.690 s + | Solution of K.-S. eqns. : 34.214 s 34.221 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240613, Time : 142531.289 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9925885275 + | Charge integration error : -0.0074114725 + | Normalization factor for density and gradient : 1.0000005056 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.169746E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150358E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.169723E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00071352 eV/Angstrom + | Dipole correction potential jump : -0.07634083 eV + Time summed over all CPUs for potential: real work 4177.863 s, elapsed 4468.741 s + | RMS charge density error from multipole expansion : 0.425668E-01 + | Average real-space part of the electrostatic potential : -0.24864704 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.826 s, elapsed 12570.545 s + | Time get_set_full_local_matrix_scalapack: 1.973949 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.518 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00549395 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03234697 eV (relative to internal zero) + | Occupation number: 1.99985389 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00514476 eV (relative to internal zero) + | Occupation number: 0.96061366 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02720221 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02720221 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.89731428 Ha -13298608.98169689 eV + | XC energy correction : -34227.75773582 Ha -931384.67632231 eV + | XC potential correction : 44477.61546857 Ha 1210297.49615854 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.96740164 Ha 26203.67622692 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014093 Ha -0.00383479 eV + | --------------------------- + | Total energy : -839808.60690444 Ha -22852354.90888616 eV + | Total energy, T -> 0 : -839808.60704537 Ha -22852354.91272094 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60718629 Ha -22852354.91655573 eV + + Derived energy quantities: + | Kinetic energy : 852309.47087246 Ha 23192520.72490215 eV + | Electrostatic energy : -1657890.32004108 Ha -45113490.95746600 eV + | Energy correction for multipole + | error in Hartree potential : -0.08386824 Ha -2.28217104 eV + | Sum of eigenvalues per atom : -26229.99799151 eV + | Total energy (T->0) per atom : -45073.67832884 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833640 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.419 s + | Time get_set_full_local_matrix_scalapack: 1.888993 s + Time summed over all CPUs for getting density from density matrix: real work 18121.036 s, elapsed 19321.336 s + Integration grid: deviation in total charge ( - N_e) = 2.601155E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3830E-02 + | Change of sum of eigenvalues : 0.3434E+02 eV + | Change of total energy : -0.1452E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.280 s 118.245 s + | Charge density update : 42.612 s 42.614 s + | Density mixing & preconditioning : 7.722 s 7.674 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.835 s 8.836 s + | Integration : 24.656 s 24.657 s + | Solution of K.-S. eqns. : 34.296 s 34.304 s + | Total energy evaluation : 0.004 s 0.022 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240613, Time : 142729.583 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0021443585 + | Charge integration error : 0.0021443585 + | Normalization factor for density and gradient : 0.9999998537 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.133881E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150766E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.133869E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00075317 eV/Angstrom + | Dipole correction potential jump : -0.08058408 eV + Time summed over all CPUs for potential: real work 4175.883 s, elapsed 4464.983 s + | RMS charge density error from multipole expansion : 0.425589E-01 + | Average real-space part of the electrostatic potential : -0.24862784 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.846 s, elapsed 12584.671 s + | Time get_set_full_local_matrix_scalapack: 1.993852 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.888 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00570013 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03291829 eV (relative to internal zero) + | Occupation number: 1.99988151 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00554488 eV (relative to internal zero) + | Occupation number: 0.98248355 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02737341 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02737353 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.12865264 Ha -13298615.27673402 eV + | XC energy correction : -34227.76079343 Ha -931384.75952399 eV + | XC potential correction : 44477.61936924 Ha 1210297.60230102 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 963.19790706 Ha 26209.94859868 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013885 Ha -0.00377841 eV + | --------------------------- + | Total energy : -839808.60689432 Ha -22852354.90861072 eV + | Total energy, T -> 0 : -839808.60703317 Ha -22852354.91238912 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717203 Ha -22852354.91616753 eV + + Derived energy quantities: + | Kinetic energy : 852309.60848177 Ha 23192524.46944199 eV + | Electrostatic energy : -1657890.45458267 Ha -45113494.61852872 eV + | Energy correction for multipole + | error in Hartree potential : -0.08386164 Ha -2.28199139 eV + | Sum of eigenvalues per atom : -26230.01040776 eV + | Total energy (T->0) per atom : -45073.67832818 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833564 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.940236 s + Time summed over all CPUs for getting density from density matrix: real work 18122.208 s, elapsed 19286.388 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4810E-02 + | Change of sum of eigenvalues : -0.6295E+01 eV + | Change of total energy : 0.2754E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.482 s 118.448 s + | Charge density update : 42.433 s 42.436 s + | Density mixing & preconditioning : 7.722 s 7.677 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.828 s 8.828 s + | Integration : 24.684 s 24.685 s + | Solution of K.-S. eqns. : 34.676 s 34.681 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240613, Time : 142928.081 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0010410869 + | Charge integration error : 0.0010410869 + | Normalization factor for density and gradient : 0.9999999290 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.184534E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150189E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.184530E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00080286 eV/Angstrom + | Dipole correction potential jump : -0.08589950 eV + Time summed over all CPUs for potential: real work 4177.527 s, elapsed 4470.172 s + | RMS charge density error from multipole expansion : 0.425827E-01 + | Average real-space part of the electrostatic potential : -0.24871575 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11788.461 s, elapsed 12575.545 s + | Time get_set_full_local_matrix_scalapack: 1.964504 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.465 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00466784 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03202337 eV (relative to internal zero) + | Occupation number: 1.99989056 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00464526 eV (relative to internal zero) + | Occupation number: 0.99745171 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02737811 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02737870 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.59123007 Ha -13298600.65272167 eV + | XC energy correction : -34227.75609214 Ha -931384.63159541 eV + | XC potential correction : 44477.61341707 Ha 1210297.44033425 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.66171946 Ha 26195.35819175 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013717 Ha -0.00373252 eV + | --------------------------- + | Total energy : -839808.60691023 Ha -22852354.90904350 eV + | Total energy, T -> 0 : -839808.60704739 Ha -22852354.91277602 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60718456 Ha -22852354.91650853 eV + + Derived energy quantities: + | Kinetic energy : 852309.68811727 Ha 23192526.63643418 eV + | Electrostatic energy : -1657890.53893536 Ha -45113496.91388226 eV + | Energy correction for multipole + | error in Hartree potential : -0.08392338 Ha -2.28367143 eV + | Sum of eigenvalues per atom : -26229.98156355 eV + | Total energy (T->0) per atom : -45073.67832895 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833631 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.431 s + | Time get_set_full_local_matrix_scalapack: 1.698061 s + Time summed over all CPUs for getting density from density matrix: real work 18120.539 s, elapsed 19256.071 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2433E-02 + | Change of sum of eigenvalues : 0.1462E+02 eV + | Change of total energy : -0.4328E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.861 s 117.831 s + | Charge density update : 42.304 s 42.307 s + | Density mixing & preconditioning : 7.723 s 7.676 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.855 s 8.856 s + | Integration : 24.665 s 24.666 s + | Solution of K.-S. eqns. : 34.179 s 34.185 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240613, Time : 143125.960 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9986385336 + | Charge integration error : -0.0013614664 + | Normalization factor for density and gradient : 1.0000000929 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.135932E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.149978E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.135975E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00079182 eV/Angstrom + | Dipole correction potential jump : -0.08471931 eV + Time summed over all CPUs for potential: real work 4177.335 s, elapsed 4474.532 s + | RMS charge density error from multipole expansion : 0.425838E-01 + | Average real-space part of the electrostatic potential : -0.24871553 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.818 s, elapsed 12578.589 s + | Time get_set_full_local_matrix_scalapack: 1.963919 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.563 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00436603 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03161911 eV (relative to internal zero) + | Occupation number: 1.99988388 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00426948 eV (relative to internal zero) + | Occupation number: 0.98910549 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02734963 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02735006 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.39545570 Ha -13298595.32543007 eV + | XC energy correction : -34227.75453861 Ha -931384.58932162 eV + | XC potential correction : 44477.61158009 Ha 1210297.39034754 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.46623536 Ha 26190.03879856 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013804 Ha -0.00375639 eV + | --------------------------- + | Total energy : -839808.60690341 Ha -22852354.90885800 eV + | Total energy, T -> 0 : -839808.60704145 Ha -22852354.91261439 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717950 Ha -22852354.91637078 eV + + Derived energy quantities: + | Kinetic energy : 852309.65892702 Ha 23192525.84212693 eV + | Electrostatic energy : -1657890.51129182 Ha -45113496.16166331 eV + | Energy correction for multipole + | error in Hartree potential : -0.08392845 Ha -2.28380937 eV + | Sum of eigenvalues per atom : -26229.97105608 eV + | Total energy (T->0) per atom : -45073.67832863 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833604 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.261 s + | Time get_set_full_local_matrix_scalapack: 1.865182 s + Time summed over all CPUs for getting density from density matrix: real work 18116.697 s, elapsed 19270.280 s + Integration grid: deviation in total charge ( - N_e) = 3.001333E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3281E-02 + | Change of sum of eigenvalues : 0.5327E+01 eV + | Change of total energy : 0.1855E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.011 s 117.983 s + | Charge density update : 42.334 s 42.337 s + | Density mixing & preconditioning : 7.716 s 7.672 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.846 s 8.847 s + | Integration : 24.671 s 24.673 s + | Solution of K.-S. eqns. : 34.308 s 34.313 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240613, Time : 143323.991 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9978743805 + | Charge integration error : -0.0021256195 + | Normalization factor for density and gradient : 1.0000001450 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.154498E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.149848E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.154507E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077190 eV/Angstrom + | Dipole correction potential jump : -0.08258771 eV + Time summed over all CPUs for potential: real work 4178.145 s, elapsed 4466.278 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24870329 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.168 s, elapsed 12579.713 s + | Time get_set_full_local_matrix_scalapack: 1.940077 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.629 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00418397 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03125117 eV (relative to internal zero) + | Occupation number: 1.99987075 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00396580 eV (relative to internal zero) + | Occupation number: 0.97538564 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02728537 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02728558 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.25724332 Ha -13298591.56447980 eV + | XC energy correction : -34227.75448551 Ha -931384.58787681 eV + | XC potential correction : 44477.61178172 Ha 1210297.39583416 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.32777188 Ha 26186.27101570 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013948 Ha -0.00379538 eV + | --------------------------- + | Total energy : -839808.60689978 Ha -22852354.90875916 eV + | Total energy, T -> 0 : -839808.60703925 Ha -22852354.91255454 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717873 Ha -22852354.91634992 eV + + Derived energy quantities: + | Kinetic energy : 852309.72194576 Ha 23192527.55695418 eV + | Electrostatic energy : -1657890.57436003 Ha -45113497.87783653 eV + | Energy correction for multipole + | error in Hartree potential : -0.08392965 Ha -2.28384192 eV + | Sum of eigenvalues per atom : -26229.96363803 eV + | Total energy (T->0) per atom : -45073.67832851 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833600 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.388 s + | Time get_set_full_local_matrix_scalapack: 1.742180 s + Time summed over all CPUs for getting density from density matrix: real work 18123.944 s, elapsed 19252.379 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1744E-02 + | Change of sum of eigenvalues : 0.3761E+01 eV + | Change of total energy : 0.9885E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.980 s 117.951 s + | Charge density update : 42.300 s 42.302 s + | Density mixing & preconditioning : 7.711 s 7.667 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.830 s 8.831 s + | Integration : 24.673 s 24.675 s + | Solution of K.-S. eqns. : 34.328 s 34.334 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240613, Time : 143521.988 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0021871025 + | Charge integration error : 0.0021871025 + | Normalization factor for density and gradient : 0.9999998508 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.194114E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150110E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.194150E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00079657 eV/Angstrom + | Dipole correction potential jump : -0.08522722 eV + Time summed over all CPUs for potential: real work 4175.571 s, elapsed 4470.501 s + | RMS charge density error from multipole expansion : 0.425813E-01 + | Average real-space part of the electrostatic potential : -0.24870681 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.577 s, elapsed 12573.870 s + | Time get_set_full_local_matrix_scalapack: 1.952844 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.526 s + Finished back-transformation of eigenvectors + | Time : 3.133 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00460412 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03191550 eV (relative to internal zero) + | Occupation number: 1.99988773 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00450443 eV (relative to internal zero) + | Occupation number: 0.98875185 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02741107 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02741146 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.52088759 Ha -13298598.73860549 eV + | XC energy correction : -34227.75754623 Ha -931384.67116311 eV + | XC potential correction : 44477.61553426 Ha 1210297.49794599 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.59072185 Ha 26193.42624836 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013815 Ha -0.00375935 eV + | --------------------------- + | Total energy : -839808.60690226 Ha -22852354.90882667 eV + | Total energy, T -> 0 : -839808.60704041 Ha -22852354.91258602 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717856 Ha -22852354.91634537 eV + + Derived energy quantities: + | Kinetic energy : 852309.75958822 Ha 23192528.58125766 eV + | Electrostatic energy : -1657890.60894425 Ha -45113498.81892122 eV + | Energy correction for multipole + | error in Hartree potential : -0.08391780 Ha -2.28351942 eV + | Sum of eigenvalues per atom : -26229.97778818 eV + | Total energy (T->0) per atom : -45073.67832857 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833599 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.774044 s + Time summed over all CPUs for getting density from density matrix: real work 18120.259 s, elapsed 19258.682 s + Integration grid: deviation in total charge ( - N_e) = 2.837623E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1687E-02 + | Change of sum of eigenvalues : -0.7174E+01 eV + | Change of total energy : -0.6751E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.928 s 117.903 s + | Charge density update : 42.303 s 42.306 s + | Density mixing & preconditioning : 7.703 s 7.660 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.838 s 8.839 s + | Integration : 24.662 s 24.663 s + | Solution of K.-S. eqns. : 34.288 s 34.293 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240613, Time : 143719.941 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9996105313 + | Charge integration error : -0.0003894687 + | Normalization factor for density and gradient : 1.0000000266 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.201269E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150067E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.201285E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00078633 eV/Angstrom + | Dipole correction potential jump : -0.08413103 eV + Time summed over all CPUs for potential: real work 4178.125 s, elapsed 4465.459 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24870471 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.490 s, elapsed 12573.555 s + | Time get_set_full_local_matrix_scalapack: 1.976086 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.921 s + Finished solving standard eigenproblem + | Time : 21.441 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00465740 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03189734 eV (relative to internal zero) + | Occupation number: 1.99988299 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00451688 eV (relative to internal zero) + | Occupation number: 0.98414467 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02738046 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02738086 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.52518726 Ha -13298598.85560548 eV + | XC energy correction : -34227.75750603 Ha -931384.67006924 eV + | XC potential correction : 44477.61554586 Ha 1210297.49826162 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.59497186 Ha 26193.54189716 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013863 Ha -0.00377245 eV + | --------------------------- + | Total energy : -839808.60690011 Ha -22852354.90876836 eV + | Total energy, T -> 0 : -839808.60703875 Ha -22852354.91254080 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717738 Ha -22852354.91631325 eV + + Derived energy quantities: + | Kinetic energy : 852309.73034420 Ha 23192527.78548734 eV + | Electrostatic energy : -1657890.57973829 Ha -45113498.02418646 eV + | Energy correction for multipole + | error in Hartree potential : -0.08391378 Ha -2.28341022 eV + | Sum of eigenvalues per atom : -26229.97801895 eV + | Total energy (T->0) per atom : -45073.67832848 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833592 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.465 s + | Time get_set_full_local_matrix_scalapack: 1.697292 s + Time summed over all CPUs for getting density from density matrix: real work 18123.580 s, elapsed 19272.131 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1577E-02 + | Change of sum of eigenvalues : -0.1170E+00 eV + | Change of total energy : 0.5831E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.031 s 118.000 s + | Charge density update : 42.372 s 42.375 s + | Density mixing & preconditioning : 7.708 s 7.661 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.828 s 8.830 s + | Integration : 24.662 s 24.663 s + | Solution of K.-S. eqns. : 34.324 s 34.330 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240613, Time : 143917.984 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000659309 + | Charge integration error : 0.0000659309 + | Normalization factor for density and gradient : 0.9999999955 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.121376E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150126E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.121367E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00078202 eV/Angstrom + | Dipole correction potential jump : -0.08367025 eV + Time summed over all CPUs for potential: real work 4176.364 s, elapsed 4474.071 s + | RMS charge density error from multipole expansion : 0.425807E-01 + | Average real-space part of the electrostatic potential : -0.24869918 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.576 s, elapsed 12573.154 s + | Time get_set_full_local_matrix_scalapack: 1.977450 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.983 s + Finished solving standard eigenproblem + | Time : 21.497 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00489938 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03207006 eV (relative to internal zero) + | Occupation number: 1.99987822 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00476827 eV (relative to internal zero) + | Occupation number: 0.98520668 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730178 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730219 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.66593249 Ha -13298602.68547803 eV + | XC energy correction : -34227.75754325 Ha -931384.67108203 eV + | XC potential correction : 44477.61562126 Ha 1210297.50031342 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.73567900 Ha 26197.37073326 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013853 Ha -0.00376953 eV + | --------------------------- + | Total energy : -839808.60690002 Ha -22852354.90876579 eV + | Total energy, T -> 0 : -839808.60703855 Ha -22852354.91253532 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717708 Ha -22852354.91630486 eV + + Derived energy quantities: + | Kinetic energy : 852309.70907943 Ha 23192527.20684354 eV + | Electrostatic energy : -1657890.55843621 Ha -45113497.44452731 eV + | Energy correction for multipole + | error in Hartree potential : -0.08390647 Ha -2.28321111 eV + | Sum of eigenvalues per atom : -26229.98557293 eV + | Total energy (T->0) per atom : -45073.67832847 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833591 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.935684 s + Time summed over all CPUs for getting density from density matrix: real work 18121.809 s, elapsed 19232.278 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7716E-03 + | Change of sum of eigenvalues : -0.3830E+01 eV + | Change of total energy : 0.2566E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.004 s 117.983 s + | Charge density update : 42.340 s 42.342 s + | Density mixing & preconditioning : 7.707 s 7.668 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.846 s 8.846 s + | Integration : 24.661 s 24.662 s + | Solution of K.-S. eqns. : 34.317 s 34.324 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240613, Time : 144116.014 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9996927011 + | Charge integration error : -0.0003072989 + | Normalization factor for density and gradient : 1.0000000210 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.143849E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150081E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.143883E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077901 eV/Angstrom + | Dipole correction potential jump : -0.08334806 eV + Time summed over all CPUs for potential: real work 4176.896 s, elapsed 4471.457 s + | RMS charge density error from multipole expansion : 0.425805E-01 + | Average real-space part of the electrostatic potential : -0.24869609 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.656 s, elapsed 12569.817 s + | Time get_set_full_local_matrix_scalapack: 1.963481 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.698 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00484369 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03201367 eV (relative to internal zero) + | Occupation number: 1.99987817 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00468902 eV (relative to internal zero) + | Occupation number: 0.98254917 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02732464 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02732500 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.62540560 Ha -13298601.58268517 eV + | XC energy correction : -34227.75714655 Ha -931384.66028745 eV + | XC potential correction : 44477.61517690 Ha 1210297.48822165 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.69520057 Ha 26196.26925899 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013880 Ha -0.00377704 eV + | --------------------------- + | Total energy : -839808.60689923 Ha -22852354.90874438 eV + | Total energy, T -> 0 : -839808.60703804 Ha -22852354.91252142 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717684 Ha -22852354.91629846 eV + + Derived energy quantities: + | Kinetic energy : 852309.68770973 Ha 23192526.62534452 eV + | Electrostatic energy : -1657890.53746242 Ha -45113496.87380145 eV + | Energy correction for multipole + | error in Hartree potential : -0.08390440 Ha -2.28315492 eV + | Sum of eigenvalues per atom : -26229.98339780 eV + | Total energy (T->0) per atom : -45073.67832844 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833589 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.422 s + | Time get_set_full_local_matrix_scalapack: 1.723530 s + Time summed over all CPUs for getting density from density matrix: real work 18130.660 s, elapsed 19300.177 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7278E-03 + | Change of sum of eigenvalues : 0.1103E+01 eV + | Change of total energy : 0.2141E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.228 s 118.198 s + | Charge density update : 42.407 s 42.410 s + | Density mixing & preconditioning : 7.753 s 7.710 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.840 s 8.841 s + | Integration : 24.654 s 24.655 s + | Solution of K.-S. eqns. : 34.433 s 34.440 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240613, Time : 144314.257 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001692429 + | Charge integration error : 0.0001692429 + | Normalization factor for density and gradient : 0.9999999885 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.153495E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150143E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.153524E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00078158 eV/Angstrom + | Dipole correction potential jump : -0.08362310 eV + Time summed over all CPUs for potential: real work 4178.134 s, elapsed 4482.634 s + | RMS charge density error from multipole expansion : 0.425800E-01 + | Average real-space part of the electrostatic potential : -0.24869344 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11787.882 s, elapsed 12579.989 s + | Time get_set_full_local_matrix_scalapack: 1.981099 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.516 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00506223 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03221779 eV (relative to internal zero) + | Occupation number: 1.99987715 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00493446 eV (relative to internal zero) + | Occupation number: 0.98558344 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02728333 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02728371 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.76163042 Ha -13298605.28955125 eV + | XC energy correction : -34227.75743238 Ha -931384.66806521 eV + | XC potential correction : 44477.61555427 Ha 1210297.49849052 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.83133318 Ha 26199.97361577 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013850 Ha -0.00376888 eV + | --------------------------- + | Total energy : -839808.60689990 Ha -22852354.90876258 eV + | Total energy, T -> 0 : -839808.60703841 Ha -22852354.91253146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717691 Ha -22852354.91630035 eV + + Derived energy quantities: + | Kinetic energy : 852309.68734234 Ha 23192526.61534711 eV + | Electrostatic energy : -1657890.53680986 Ha -45113496.85604448 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389838 Ha -2.28299117 eV + | Sum of eigenvalues per atom : -26229.99070917 eV + | Total energy (T->0) per atom : -45073.67832846 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833590 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.819204 s + Time summed over all CPUs for getting density from density matrix: real work 18131.444 s, elapsed 19275.594 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4660E-03 + | Change of sum of eigenvalues : -0.3707E+01 eV + | Change of total energy : -0.1820E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.034 s 118.004 s + | Charge density update : 42.322 s 42.325 s + | Density mixing & preconditioning : 7.717 s 7.675 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.862 s 8.862 s + | Integration : 24.674 s 24.675 s + | Solution of K.-S. eqns. : 34.320 s 34.325 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240613, Time : 144512.310 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9995288734 + | Charge integration error : -0.0004711266 + | Normalization factor for density and gradient : 1.0000000321 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.143731E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150067E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.143643E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077546 eV/Angstrom + | Dipole correction potential jump : -0.08296816 eV + Time summed over all CPUs for potential: real work 4178.122 s, elapsed 4650.057 s + | RMS charge density error from multipole expansion : 0.425798E-01 + | Average real-space part of the electrostatic potential : -0.24868878 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.568 s, elapsed 12575.371 s + | Time get_set_full_local_matrix_scalapack: 1.927615 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.509 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00518683 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03234258 eV (relative to internal zero) + | Occupation number: 1.99987717 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00502416 eV (relative to internal zero) + | Occupation number: 0.98164677 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02731842 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02731884 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81254861 Ha -13298606.67510571 eV + | XC energy correction : -34227.75782637 Ha -931384.67878611 eV + | XC potential correction : 44477.61620378 Ha 1210297.51616445 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88199712 Ha 26201.35225170 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013894 Ha -0.00378083 eV + | --------------------------- + | Total energy : -839808.60689863 Ha -22852354.90872808 eV + | Total energy, T -> 0 : -839808.60703758 Ha -22852354.91250891 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628974 eV + + Derived energy quantities: + | Kinetic energy : 852309.69264278 Ha 23192526.75957948 eV + | Electrostatic energy : -1657890.54171505 Ha -45113496.98952145 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388939 Ha -2.28274653 eV + | Sum of eigenvalues per atom : -26229.99344202 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.446 s + | Time get_set_full_local_matrix_scalapack: 1.695927 s + Time summed over all CPUs for getting density from density matrix: real work 18130.046 s, elapsed 19292.578 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7369E-03 + | Change of sum of eigenvalues : -0.1386E+01 eV + | Change of total energy : 0.3450E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.389 s 118.355 s + | Charge density update : 42.388 s 42.391 s + | Density mixing & preconditioning : 7.718 s 7.673 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 9.211 s 9.212 s + | Integration : 24.665 s 24.666 s + | Solution of K.-S. eqns. : 34.263 s 34.270 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240613, Time : 144710.711 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999826873 + | Charge integration error : -0.0000173127 + | Normalization factor for density and gradient : 1.0000000012 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.170382E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150099E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.170391E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077468 eV/Angstrom + | Dipole correction potential jump : -0.08288452 eV + Time summed over all CPUs for potential: real work 4177.838 s, elapsed 4468.322 s + | RMS charge density error from multipole expansion : 0.425798E-01 + | Average real-space part of the electrostatic potential : -0.24868851 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.841 s, elapsed 12572.577 s + | Time get_set_full_local_matrix_scalapack: 1.939456 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.909 s + Finished solving standard eigenproblem + | Time : 21.487 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00525699 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03240750 eV (relative to internal zero) + | Occupation number: 1.99987680 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00509831 eV (relative to internal zero) + | Occupation number: 0.98209663 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730919 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730963 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.85008717 Ha -13298607.69658185 eV + | XC energy correction : -34227.75822209 Ha -931384.68955437 eV + | XC potential correction : 44477.61673085 Ha 1210297.53050677 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.91940434 Ha 26202.37015397 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013890 Ha -0.00377966 eV + | --------------------------- + | Total energy : -839808.60689863 Ha -22852354.90872789 eV + | Total energy, T -> 0 : -839808.60703753 Ha -22852354.91250755 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717643 Ha -22852354.91628721 eV + + Derived energy quantities: + | Kinetic energy : 852309.71300101 Ha 23192527.31355503 eV + | Electrostatic energy : -1657890.56167754 Ha -45113497.53272855 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388726 Ha -2.28268862 eV + | Sum of eigenvalues per atom : -26229.99545677 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833587 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.262 s + | Time get_set_full_local_matrix_scalapack: 1.943752 s + Time summed over all CPUs for getting density from density matrix: real work 18133.114 s, elapsed 19272.192 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3047E-03 + | Change of sum of eigenvalues : -0.1021E+01 eV + | Change of total energy : 0.1901E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.921 s 117.892 s + | Charge density update : 42.413 s 42.416 s + | Density mixing & preconditioning : 7.637 s 7.594 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.857 s 8.858 s + | Integration : 24.660 s 24.660 s + | Solution of K.-S. eqns. : 34.209 s 34.218 s + | Total energy evaluation : 0.004 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240613, Time : 144908.653 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997836937 + | Charge integration error : -0.0002163063 + | Normalization factor for density and gradient : 1.0000000148 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.148479E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150113E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.148450E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077258 eV/Angstrom + | Dipole correction potential jump : -0.08266040 eV + Time summed over all CPUs for potential: real work 4177.630 s, elapsed 4475.562 s + | RMS charge density error from multipole expansion : 0.425799E-01 + | Average real-space part of the electrostatic potential : -0.24868888 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.270 s, elapsed 12576.571 s + | Time get_set_full_local_matrix_scalapack: 1.978955 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.570 s + Finished back-transformation of eigenvectors + | Time : 3.144 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00522982 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03237359 eV (relative to internal zero) + | Occupation number: 1.99987632 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00506389 eV (relative to internal zero) + | Occupation number: 0.98127846 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730970 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02731008 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.82563253 Ha -13298607.03113727 eV + | XC energy correction : -34227.75860213 Ha -931384.69989578 eV + | XC potential correction : 44477.61725285 Ha 1210297.54471115 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.89480803 Ha 26201.70085446 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013898 Ha -0.00378179 eV + | --------------------------- + | Total energy : -839808.60689833 Ha -22852354.90871985 eV + | Total energy, T -> 0 : -839808.60703731 Ha -22852354.91250164 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717629 Ha -22852354.91628343 eV + + Derived energy quantities: + | Kinetic energy : 852309.74625461 Ha 23192528.21843170 eV + | Electrostatic energy : -1657890.59455081 Ha -45113498.42725577 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388707 Ha -2.28268319 eV + | Sum of eigenvalues per atom : -26229.99414425 eV + | Total energy (T->0) per atom : -45073.67832841 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833586 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.414 s + | Time get_set_full_local_matrix_scalapack: 1.697675 s + Time summed over all CPUs for getting density from density matrix: real work 18126.038 s, elapsed 19357.684 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2898E-03 + | Change of sum of eigenvalues : 0.6654E+00 eV + | Change of total energy : 0.8034E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.251 s 118.222 s + | Charge density update : 42.488 s 42.490 s + | Density mixing & preconditioning : 7.717 s 7.671 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.849 s 8.849 s + | Integration : 24.667 s 24.669 s + | Solution of K.-S. eqns. : 34.391 s 34.398 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240613, Time : 145106.919 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998104712 + | Charge integration error : -0.0001895288 + | Normalization factor for density and gradient : 1.0000000129 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.108797E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150141E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.108827E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00076898 eV/Angstrom + | Dipole correction potential jump : -0.08227497 eV + Time summed over all CPUs for potential: real work 4176.868 s, elapsed 4477.586 s + | RMS charge density error from multipole expansion : 0.425803E-01 + | Average real-space part of the electrostatic potential : -0.24869122 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.101 s, elapsed 12579.167 s + | Time get_set_full_local_matrix_scalapack: 1.973567 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.641 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00518926 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03232636 eV (relative to internal zero) + | Occupation number: 1.99987584 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00500549 eV (relative to internal zero) + | Occupation number: 0.97926609 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02732087 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02732120 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.78419431 Ha -13298605.90354598 eV + | XC energy correction : -34227.75917168 Ha -931384.71539408 eV + | XC potential correction : 44477.61799905 Ha 1210297.56501622 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.85319349 Ha 26200.56846524 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013918 Ha -0.00378720 eV + | --------------------------- + | Total energy : -839808.60689801 Ha -22852354.90871101 eV + | Total energy, T -> 0 : -839808.60703718 Ha -22852354.91249820 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717636 Ha -22852354.91628540 eV + + Derived energy quantities: + | Kinetic energy : 852309.79121107 Ha 23192529.44175909 eV + | Electrostatic energy : -1657890.63893739 Ha -45113499.63507602 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388731 Ha -2.28268995 eV + | Sum of eigenvalues per atom : -26229.99192021 eV + | Total energy (T->0) per atom : -45073.67832840 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833587 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.844657 s + Time summed over all CPUs for getting density from density matrix: real work 18130.524 s, elapsed 19246.582 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2171E-03 + | Change of sum of eigenvalues : 0.1128E+01 eV + | Change of total energy : 0.8845E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.139 s 118.114 s + | Charge density update : 42.318 s 42.321 s + | Density mixing & preconditioning : 7.716 s 7.676 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.875 s 8.876 s + | Integration : 24.673 s 24.674 s + | Solution of K.-S. eqns. : 34.420 s 34.425 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240613, Time : 145305.081 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002978349 + | Charge integration error : 0.0002978349 + | Normalization factor for density and gradient : 0.9999999797 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.187735E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150199E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.187729E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077050 eV/Angstrom + | Dipole correction potential jump : -0.08243818 eV + Time summed over all CPUs for potential: real work 4177.411 s, elapsed 4477.745 s + | RMS charge density error from multipole expansion : 0.425805E-01 + | Average real-space part of the electrostatic potential : -0.24869342 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.012 s, elapsed 12577.051 s + | Time get_set_full_local_matrix_scalapack: 1.991791 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.933 s + Finished solving standard eigenproblem + | Time : 21.621 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00525762 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03240791 eV (relative to internal zero) + | Occupation number: 1.99987678 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00508626 eV (relative to internal zero) + | Occupation number: 0.98066652 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02732165 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02732203 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.82551632 Ha -13298607.02797494 eV + | XC energy correction : -34227.75950700 Ha -931384.72451859 eV + | XC potential correction : 44477.61837554 Ha 1210297.57526108 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.89447414 Ha 26201.69176885 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013904 Ha -0.00378341 eV + | --------------------------- + | Total energy : -839808.60689819 Ha -22852354.90871601 eV + | Total energy, T -> 0 : -839808.60703723 Ha -22852354.91249942 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717627 Ha -22852354.91628284 eV + + Derived energy quantities: + | Kinetic energy : 852309.80718776 Ha 23192529.87650708 eV + | Electrostatic energy : -1657890.65457895 Ha -45113500.06070450 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388702 Ha -2.28268191 eV + | Sum of eigenvalues per atom : -26229.99413802 eV + | Total energy (T->0) per atom : -45073.67832840 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833586 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.446 s + | Time get_set_full_local_matrix_scalapack: 1.718218 s + Time summed over all CPUs for getting density from density matrix: real work 18128.632 s, elapsed 19340.620 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4405E-03 + | Change of sum of eigenvalues : -0.1124E+01 eV + | Change of total energy : -0.4999E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.364 s 118.341 s + | Charge density update : 42.513 s 42.516 s + | Density mixing & preconditioning : 7.723 s 7.681 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.872 s 8.873 s + | Integration : 24.683 s 24.683 s + | Solution of K.-S. eqns. : 34.419 s 34.426 s + | Total energy evaluation : 0.008 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240613, Time : 145503.475 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001109479 + | Charge integration error : 0.0001109479 + | Normalization factor for density and gradient : 0.9999999924 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.136676E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150225E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.136648E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077019 eV/Angstrom + | Dipole correction potential jump : -0.08240436 eV + Time summed over all CPUs for potential: real work 4177.269 s, elapsed 4472.898 s + | RMS charge density error from multipole expansion : 0.425805E-01 + | Average real-space part of the electrostatic potential : -0.24869378 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.047 s, elapsed 12576.695 s + | Time get_set_full_local_matrix_scalapack: 1.982553 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.939 s + Finished solving standard eigenproblem + | Time : 21.664 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00531249 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03244969 eV (relative to internal zero) + | Occupation number: 1.99987585 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00514729 eV (relative to internal zero) + | Occupation number: 0.98136134 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730240 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730278 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.85869509 Ha -13298607.93081513 eV + | XC energy correction : -34227.75959078 Ha -931384.72679840 eV + | XC potential correction : 44477.61846517 Ha 1210297.57770014 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.92764697 Ha 26202.59444730 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013897 Ha -0.00378146 eV + | --------------------------- + | Total energy : -839808.60689828 Ha -22852354.90871850 eV + | Total energy, T -> 0 : -839808.60703725 Ha -22852354.91249997 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717621 Ha -22852354.91628143 eV + + Derived energy quantities: + | Kinetic energy : 852309.81223139 Ha 23192530.01375120 eV + | Electrostatic energy : -1657890.65953889 Ha -45113500.19567129 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388667 Ha -2.28267236 eV + | Sum of eigenvalues per atom : -26229.99591877 eV + | Total energy (T->0) per atom : -45073.67832840 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833586 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.774195 s + Time summed over all CPUs for getting density from density matrix: real work 18124.467 s, elapsed 19288.979 s + Integration grid: deviation in total charge ( - N_e) = 2.692104E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2018E-03 + | Change of sum of eigenvalues : -0.9028E+00 eV + | Change of total energy : -0.2496E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.236 s 118.209 s + | Charge density update : 42.368 s 42.371 s + | Density mixing & preconditioning : 7.723 s 7.679 s + | Hartree multipole update : 0.096 s 0.095 s + | Hartree multipole summation : 8.856 s 8.857 s + | Integration : 24.669 s 24.670 s + | Solution of K.-S. eqns. : 34.470 s 34.477 s + | Total energy evaluation : 0.013 s 0.011 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240613, Time : 145701.728 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000564223 + | Charge integration error : 0.0000564223 + | Normalization factor for density and gradient : 0.9999999962 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.170729E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150236E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.170719E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077103 eV/Angstrom + | Dipole correction potential jump : -0.08249405 eV + Time summed over all CPUs for potential: real work 4175.971 s, elapsed 4473.102 s + | RMS charge density error from multipole expansion : 0.425805E-01 + | Average real-space part of the electrostatic potential : -0.24869426 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.839 s, elapsed 12569.264 s + | Time get_set_full_local_matrix_scalapack: 1.965373 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.930 s + Finished solving standard eigenproblem + | Time : 21.525 s + Finished back-transformation of eigenvectors + | Time : 3.131 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00531620 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03246345 eV (relative to internal zero) + | Occupation number: 1.99987656 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00515519 eV (relative to internal zero) + | Occupation number: 0.98183442 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730826 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730864 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.86267226 Ha -13298608.03903952 eV + | XC energy correction : -34227.75961979 Ha -931384.72758762 eV + | XC potential correction : 44477.61849383 Ha 1210297.57847986 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.93162440 Ha 26202.70267881 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378016 eV + | --------------------------- + | Total energy : -839808.60689837 Ha -22852354.90872087 eV + | Total energy, T -> 0 : -839808.60703729 Ha -22852354.91250103 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717621 Ha -22852354.91628118 eV + + Derived energy quantities: + | Kinetic energy : 852309.81648555 Ha 23192530.12951263 eV + | Electrostatic energy : -1657890.66376413 Ha -45113500.31064588 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388687 Ha -2.28267800 eV + | Sum of eigenvalues per atom : -26229.99613223 eV + | Total energy (T->0) per atom : -45073.67832840 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833586 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.426 s + | Time get_set_full_local_matrix_scalapack: 1.736227 s + Time summed over all CPUs for getting density from density matrix: real work 18135.708 s, elapsed 19317.255 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1383E-03 + | Change of sum of eigenvalues : -0.1082E+00 eV + | Change of total energy : -0.2366E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.141 s 118.115 s + | Charge density update : 42.456 s 42.459 s + | Density mixing & preconditioning : 7.720 s 7.680 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.846 s 8.847 s + | Integration : 24.654 s 24.656 s + | Solution of K.-S. eqns. : 34.324 s 34.331 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240613, Time : 145859.888 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998672003 + | Charge integration error : -0.0001327997 + | Normalization factor for density and gradient : 1.0000000091 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.131049E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150230E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.131036E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00076912 eV/Angstrom + | Dipole correction potential jump : -0.08229037 eV + Time summed over all CPUs for potential: real work 4177.586 s, elapsed 4755.147 s + | RMS charge density error from multipole expansion : 0.425805E-01 + | Average real-space part of the electrostatic potential : -0.24869378 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.414 s, elapsed 12576.142 s + | Time get_set_full_local_matrix_scalapack: 1.942499 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.951 s + Finished solving standard eigenproblem + | Time : 21.557 s + Finished back-transformation of eigenvectors + | Time : 3.114 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00531806 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03244881 eV (relative to internal zero) + | Occupation number: 1.99987539 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00514943 eV (relative to internal zero) + | Occupation number: 0.98097390 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02729938 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02729975 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.85988430 Ha -13298607.96317540 eV + | XC energy correction : -34227.75957004 Ha -931384.72623402 eV + | XC potential correction : 44477.61845605 Ha 1210297.57745195 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.92882467 Ha 26202.62649419 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013900 Ha -0.00378251 eV + | --------------------------- + | Total energy : -839808.60689818 Ha -22852354.90871570 eV + | Total energy, T -> 0 : -839808.60703718 Ha -22852354.91249821 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717619 Ha -22852354.91628072 eV + + Derived energy quantities: + | Kinetic energy : 852309.82105406 Ha 23192530.25382836 eV + | Electrostatic energy : -1657890.66838220 Ha -45113500.43631003 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388665 Ha -2.28267179 eV + | Sum of eigenvalues per atom : -26229.99598259 eV + | Total energy (T->0) per atom : -45073.67832840 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833586 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.275 s + | Time get_set_full_local_matrix_scalapack: 1.855565 s + Time summed over all CPUs for getting density from density matrix: real work 18130.793 s, elapsed 19345.080 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1226E-03 + | Change of sum of eigenvalues : 0.7586E-01 eV + | Change of total energy : 0.5173E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.724 s 118.698 s + | Charge density update : 42.478 s 42.481 s + | Density mixing & preconditioning : 7.715 s 7.674 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.394 s 9.395 s + | Integration : 24.666 s 24.668 s + | Solution of K.-S. eqns. : 34.336 s 34.339 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240613, Time : 150058.636 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000464886 + | Charge integration error : 0.0000464886 + | Normalization factor for density and gradient : 0.9999999968 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.176895E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150228E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.176900E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077098 eV/Angstrom + | Dipole correction potential jump : -0.08248883 eV + Time summed over all CPUs for potential: real work 4177.690 s, elapsed 4474.972 s + | RMS charge density error from multipole expansion : 0.425806E-01 + | Average real-space part of the electrostatic potential : -0.24869455 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11792.447 s, elapsed 12587.695 s + | Time get_set_full_local_matrix_scalapack: 1.977060 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.627 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00529348 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03244046 eV (relative to internal zero) + | Occupation number: 1.99987655 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00513046 eV (relative to internal zero) + | Occupation number: 0.98160654 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02731000 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02731039 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.84934720 Ha -13298607.67644630 eV + | XC energy correction : -34227.75951496 Ha -931384.72473503 eV + | XC potential correction : 44477.61838298 Ha 1210297.57546348 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.91830542 Ha 26202.34025075 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013894 Ha -0.00378071 eV + | --------------------------- + | Total energy : -839808.60689832 Ha -22852354.90871951 eV + | Total energy, T -> 0 : -839808.60703726 Ha -22852354.91250022 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717620 Ha -22852354.91628093 eV + + Derived energy quantities: + | Kinetic energy : 852309.82362857 Ha 23192530.32388412 eV + | Electrostatic energy : -1657890.67101193 Ha -45113500.50786860 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388790 Ha -2.28270591 eV + | Sum of eigenvalues per atom : -26229.99541705 eV + | Total energy (T->0) per atom : -45073.67832840 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833586 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.420 s + | Time get_set_full_local_matrix_scalapack: 1.756166 s + Time summed over all CPUs for getting density from density matrix: real work 18132.395 s, elapsed 19300.905 s + Integration grid: deviation in total charge ( - N_e) = 2.946763E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1834E-03 + | Change of sum of eigenvalues : 0.2867E+00 eV + | Change of total energy : -0.3817E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.235 s 118.204 s + | Charge density update : 42.438 s 42.441 s + | Density mixing & preconditioning : 7.715 s 7.669 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.847 s 8.848 s + | Integration : 24.689 s 24.690 s + | Solution of K.-S. eqns. : 34.410 s 34.415 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240613, Time : 150256.885 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000386062 + | Charge integration error : 0.0000386062 + | Normalization factor for density and gradient : 0.9999999974 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.149171E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150229E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.149143E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077213 eV/Angstrom + | Dipole correction potential jump : -0.08261244 eV + Time summed over all CPUs for potential: real work 4176.933 s, elapsed 4466.631 s + | RMS charge density error from multipole expansion : 0.425807E-01 + | Average real-space part of the electrostatic potential : -0.24869518 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11792.405 s, elapsed 12632.938 s + | Time get_set_full_local_matrix_scalapack: 1.967674 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.955 s + Finished solving standard eigenproblem + | Time : 21.698 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00528077 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03243410 eV (relative to internal zero) + | Occupation number: 1.99987700 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00512256 eV (relative to internal zero) + | Occupation number: 0.98214867 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02731154 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02731193 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.84426479 Ha -13298607.53814686 eV + | XC energy correction : -34227.75949596 Ha -931384.72421817 eV + | XC potential correction : 44477.61835839 Ha 1210297.57479434 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.91322846 Ha 26202.20209973 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013888 Ha -0.00377914 eV + | --------------------------- + | Total energy : -839808.60689846 Ha -22852354.90872338 eV + | Total energy, T -> 0 : -839808.60703734 Ha -22852354.91250251 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717622 Ha -22852354.91628165 eV + + Derived energy quantities: + | Kinetic energy : 852309.82538191 Ha 23192530.37159502 eV + | Electrostatic energy : -1657890.67278441 Ha -45113500.55610023 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388875 Ha -2.28272913 eV + | Sum of eigenvalues per atom : -26229.99514427 eV + | Total energy (T->0) per atom : -45073.67832841 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833586 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.258 s + | Time get_set_full_local_matrix_scalapack: 1.877207 s + Time summed over all CPUs for getting density from density matrix: real work 18134.147 s, elapsed 19242.957 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9662E-04 + | Change of sum of eigenvalues : 0.1383E+00 eV + | Change of total energy : -0.3862E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.239 s 118.213 s + | Charge density update : 42.287 s 42.289 s + | Density mixing & preconditioning : 7.710 s 7.668 s + | Hartree multipole update : 0.092 s 0.093 s + | Hartree multipole summation : 8.831 s 8.831 s + | Integration : 24.777 s 24.779 s + | Solution of K.-S. eqns. : 34.496 s 34.501 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240613, Time : 150455.145 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999466970 + | Charge integration error : -0.0000533030 + | Normalization factor for density and gradient : 1.0000000036 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.969032E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.150225E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.969683E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077112 eV/Angstrom + | Dipole correction potential jump : -0.08250391 eV + Time summed over all CPUs for potential: real work 4177.619 s, elapsed 4483.271 s + | RMS charge density error from multipole expansion : 0.425809E-01 + | Average real-space part of the electrostatic potential : -0.24869571 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.530 s, elapsed 12576.307 s + | Time get_set_full_local_matrix_scalapack: 1.988198 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.937 s + Finished solving standard eigenproblem + | Time : 21.589 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00526460 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03240668 eV (relative to internal zero) + | Occupation number: 1.99987620 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00510215 eV (relative to internal zero) + | Occupation number: 0.98167070 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730453 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730490 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.83090666 Ha -13298607.17465371 eV + | XC energy correction : -34227.75954062 Ha -931384.72543333 eV + | XC potential correction : 44477.61842871 Ha 1210297.57670791 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.89984469 Ha 26201.83790884 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013893 Ha -0.00378043 eV + | --------------------------- + | Total energy : -839808.60689844 Ha -22852354.90872270 eV + | Total energy, T -> 0 : -839808.60703736 Ha -22852354.91250313 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717629 Ha -22852354.91628356 eV + + Derived energy quantities: + | Kinetic energy : 852309.82529417 Ha 23192530.36920752 eV + | Electrostatic energy : -1657890.67265199 Ha -45113500.55249688 eV + | Energy correction for multipole + | error in Hartree potential : -0.08388904 Ha -2.28273688 eV + | Sum of eigenvalues per atom : -26229.99442732 eV + | Total energy (T->0) per atom : -45073.67832841 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833587 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.385 s + | Time get_set_full_local_matrix_scalapack: 1.766716 s + Time summed over all CPUs for getting density from density matrix: real work 18135.864 s, elapsed 19337.832 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1173E-03 + | Change of sum of eigenvalues : 0.3635E+00 eV + | Change of total energy : 0.6716E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.307 s 118.281 s + | Charge density update : 42.485 s 42.488 s + | Density mixing & preconditioning : 7.712 s 7.669 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.863 s 8.864 s + | Integration : 24.667 s 24.669 s + | Solution of K.-S. eqns. : 34.430 s 34.438 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240613, Time : 150653.476 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000357256 + | Charge integration error : 0.0000357256 + | Normalization factor for density and gradient : 0.9999999976 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.170155E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150220E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.170168E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077211 eV/Angstrom + | Dipole correction potential jump : -0.08261014 eV + Time summed over all CPUs for potential: real work 4176.152 s, elapsed 4460.197 s + | RMS charge density error from multipole expansion : 0.425811E-01 + | Average real-space part of the electrostatic potential : -0.24869681 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.153 s, elapsed 12587.775 s + | Time get_set_full_local_matrix_scalapack: 1.962219 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.966 s + Finished solving standard eigenproblem + | Time : 21.568 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00524358 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03239220 eV (relative to internal zero) + | Occupation number: 1.99987666 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00508427 eV (relative to internal zero) + | Occupation number: 0.98202500 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730793 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730831 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.82014634 Ha -13298606.88185028 eV + | XC energy correction : -34227.75953497 Ha -931384.72527958 eV + | XC potential correction : 44477.61841656 Ha 1210297.57637716 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88909069 Ha 26201.54527764 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013889 Ha -0.00377943 eV + | --------------------------- + | Total energy : -839808.60689861 Ha -22852354.90872747 eV + | Total energy, T -> 0 : -839808.60703750 Ha -22852354.91250690 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717639 Ha -22852354.91628633 eV + + Derived energy quantities: + | Kinetic energy : 852309.82381255 Ha 23192530.32889043 eV + | Electrostatic energy : -1657890.67117619 Ha -45113500.51233832 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389018 Ha -2.28276798 eV + | Sum of eigenvalues per atom : -26229.99384980 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833587 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.861647 s + Time summed over all CPUs for getting density from density matrix: real work 18132.049 s, elapsed 19259.363 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6700E-04 + | Change of sum of eigenvalues : 0.2928E+00 eV + | Change of total energy : -0.4764E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.015 s 117.983 s + | Charge density update : 42.305 s 42.307 s + | Density mixing & preconditioning : 7.695 s 7.649 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.819 s 8.820 s + | Integration : 24.690 s 24.691 s + | Solution of K.-S. eqns. : 34.362 s 34.369 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240613, Time : 150851.507 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999605584 + | Charge integration error : -0.0000394416 + | Normalization factor for density and gradient : 1.0000000027 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.149131E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150210E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.149156E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077213 eV/Angstrom + | Dipole correction potential jump : -0.08261225 eV + Time summed over all CPUs for potential: real work 4177.765 s, elapsed 4468.168 s + | RMS charge density error from multipole expansion : 0.425813E-01 + | Average real-space part of the electrostatic potential : -0.24869718 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11792.015 s, elapsed 12585.551 s + | Time get_set_full_local_matrix_scalapack: 1.979146 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.526 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00522267 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03237339 eV (relative to internal zero) + | Occupation number: 1.99987681 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00506124 eV (relative to internal zero) + | Occupation number: 0.98178619 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02731215 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02731253 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.80717211 Ha -13298606.52880363 eV + | XC energy correction : -34227.75950376 Ha -931384.72443031 eV + | XC potential correction : 44477.61838281 Ha 1210297.57545892 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87611900 Ha 26201.19229991 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378009 eV + | --------------------------- + | Total energy : -839808.60689861 Ha -22852354.90872753 eV + | Total energy, T -> 0 : -839808.60703753 Ha -22852354.91250762 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717644 Ha -22852354.91628770 eV + + Derived energy quantities: + | Kinetic energy : 852309.82173940 Ha 23192530.27247735 eV + | Electrostatic energy : -1657890.66913426 Ha -45113500.45677456 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389072 Ha -2.28278256 eV + | Sum of eigenvalues per atom : -26229.99315346 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833587 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.419 s + | Time get_set_full_local_matrix_scalapack: 1.746374 s + Time summed over all CPUs for getting density from density matrix: real work 18136.217 s, elapsed 19327.777 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6442E-04 + | Change of sum of eigenvalues : 0.3530E+00 eV + | Change of total energy : -0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.165 s 118.135 s + | Charge density update : 42.482 s 42.485 s + | Density mixing & preconditioning : 7.710 s 7.666 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.834 s 8.835 s + | Integration : 24.685 s 24.687 s + | Solution of K.-S. eqns. : 34.315 s 34.320 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240613, Time : 151049.690 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999633543 + | Charge integration error : -0.0000366457 + | Normalization factor for density and gradient : 1.0000000025 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.188939E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150205E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.188941E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077258 eV/Angstrom + | Dipole correction potential jump : -0.08265979 eV + Time summed over all CPUs for potential: real work 4176.301 s, elapsed 4482.106 s + | RMS charge density error from multipole expansion : 0.425814E-01 + | Average real-space part of the electrostatic potential : -0.24869752 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.484 s, elapsed 12576.433 s + | Time get_set_full_local_matrix_scalapack: 1.982872 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.935 s + Finished solving standard eigenproblem + | Time : 21.555 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00521565 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03236535 eV (relative to internal zero) + | Occupation number: 1.99987674 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00505666 eV (relative to internal zero) + | Occupation number: 0.98206092 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730870 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730908 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.80421811 Ha -13298606.44842120 eV + | XC energy correction : -34227.75946283 Ha -931384.72331650 eV + | XC potential correction : 44477.61833983 Ha 1210297.57428942 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87316694 Ha 26201.11197020 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013889 Ha -0.00377928 eV + | --------------------------- + | Total energy : -839808.60689872 Ha -22852354.90873048 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250976 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717649 Ha -22852354.91628904 eV + + Derived energy quantities: + | Kinetic energy : 852309.82036095 Ha 23192530.23496776 eV + | Electrostatic energy : -1657890.66779685 Ha -45113500.42038175 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389119 Ha -2.28279547 eV + | Sum of eigenvalues per atom : -26229.99299491 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.897682 s + Time summed over all CPUs for getting density from density matrix: real work 18131.143 s, elapsed 19251.765 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4444E-04 + | Change of sum of eigenvalues : 0.8038E-01 eV + | Change of total energy : -0.2959E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.134 s 118.108 s + | Charge density update : 42.395 s 42.398 s + | Density mixing & preconditioning : 7.714 s 7.669 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.879 s 8.880 s + | Integration : 24.668 s 24.670 s + | Solution of K.-S. eqns. : 34.342 s 34.349 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240613, Time : 151247.853 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999378313 + | Charge integration error : -0.0000621687 + | Normalization factor for density and gradient : 1.0000000042 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.130681E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150203E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.130696E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077161 eV/Angstrom + | Dipole correction potential jump : -0.08255604 eV + Time summed over all CPUs for potential: real work 4177.840 s, elapsed 4468.326 s + | RMS charge density error from multipole expansion : 0.425814E-01 + | Average real-space part of the electrostatic potential : -0.24869750 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.554 s, elapsed 12584.666 s + | Time get_set_full_local_matrix_scalapack: 1.934868 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.933 s + Finished solving standard eigenproblem + | Time : 21.512 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00521831 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03236176 eV (relative to internal zero) + | Occupation number: 1.99987629 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00505495 eV (relative to internal zero) + | Occupation number: 0.98156813 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730681 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730719 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.80324515 Ha -13298606.42194556 eV + | XC energy correction : -34227.75948232 Ha -931384.72384691 eV + | XC potential correction : 44477.61837348 Ha 1210297.57520507 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87217991 Ha 26201.08511189 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013894 Ha -0.00378069 eV + | --------------------------- + | Total energy : -839808.60689863 Ha -22852354.90872792 eV + | Total energy, T -> 0 : -839808.60703757 Ha -22852354.91250861 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717650 Ha -22852354.91628930 eV + + Derived energy quantities: + | Kinetic energy : 852309.82196086 Ha 23192530.27850360 eV + | Electrostatic energy : -1657890.66937717 Ha -45113500.46338461 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389092 Ha -2.28278809 eV + | Sum of eigenvalues per atom : -26229.99294269 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.496 s + | Time get_set_full_local_matrix_scalapack: 1.694568 s + Time summed over all CPUs for getting density from density matrix: real work 18131.804 s, elapsed 19333.457 s + Integration grid: deviation in total charge ( - N_e) = 2.637535E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5647E-04 + | Change of sum of eigenvalues : 0.2648E-01 eV + | Change of total energy : 0.2566E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.167 s 118.133 s + | Charge density update : 42.515 s 42.517 s + | Density mixing & preconditioning : 7.727 s 7.676 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.834 s 8.835 s + | Integration : 24.683 s 24.685 s + | Solution of K.-S. eqns. : 34.272 s 34.278 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240613, Time : 151446.036 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000204830 + | Charge integration error : 0.0000204830 + | Normalization factor for density and gradient : 0.9999999986 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.175785E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150209E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.175758E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077191 eV/Angstrom + | Dipole correction potential jump : -0.08258851 eV + Time summed over all CPUs for potential: real work 4176.828 s, elapsed 4465.442 s + | RMS charge density error from multipole expansion : 0.425815E-01 + | Average real-space part of the electrostatic potential : -0.24869812 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.445 s, elapsed 12580.669 s + | Time get_set_full_local_matrix_scalapack: 1.994333 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.980 s + Finished solving standard eigenproblem + | Time : 21.567 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00521834 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03236597 eV (relative to internal zero) + | Occupation number: 1.99987659 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00505637 eV (relative to internal zero) + | Occupation number: 0.98172577 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730959 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730998 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.80352016 Ha -13298606.42942912 eV + | XC energy correction : -34227.75952119 Ha -931384.72490475 eV + | XC potential correction : 44477.61841968 Ha 1210297.57646208 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87244756 Ha 26201.09239499 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378026 eV + | --------------------------- + | Total energy : -839808.60689868 Ha -22852354.90872921 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250948 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628974 eV + + Derived energy quantities: + | Kinetic energy : 852309.82573211 Ha 23192530.38112438 eV + | Electrostatic energy : -1657890.67310959 Ha -45113500.56494884 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389124 Ha -2.28279685 eV + | Sum of eigenvalues per atom : -26229.99295745 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.263 s + | Time get_set_full_local_matrix_scalapack: 1.899207 s + Time summed over all CPUs for getting density from density matrix: real work 18135.473 s, elapsed 19314.971 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5119E-04 + | Change of sum of eigenvalues : -0.7484E-02 eV + | Change of total energy : -0.1296E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.224 s 118.192 s + | Charge density update : 42.454 s 42.457 s + | Density mixing & preconditioning : 7.718 s 7.672 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.828 s 8.829 s + | Integration : 24.675 s 24.677 s + | Solution of K.-S. eqns. : 34.409 s 34.416 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 77 + + Date : 20240613, Time : 151644.280 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000105995 + | Charge integration error : 0.0000105995 + | Normalization factor for density and gradient : 0.9999999993 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.116234E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150216E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.116262E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077144 eV/Angstrom + | Dipole correction potential jump : -0.08253870 eV + Time summed over all CPUs for potential: real work 4177.317 s, elapsed 4469.148 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869842 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.558 s, elapsed 12591.047 s + | Time get_set_full_local_matrix_scalapack: 1.980504 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 21.648 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523229 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03237597 eV (relative to internal zero) + | Occupation number: 1.99987631 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00506994 eV (relative to internal zero) + | Occupation number: 0.98168319 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730603 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730641 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81034677 Ha -13298606.61519063 eV + | XC energy correction : -34227.75958278 Ha -931384.72658072 eV + | XC potential correction : 44477.61849518 Ha 1210297.57851658 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87926027 Ha 26201.27777817 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013893 Ha -0.00378039 eV + | --------------------------- + | Total energy : -839808.60689867 Ha -22852354.90872901 eV + | Total energy, T -> 0 : -839808.60703759 Ha -22852354.91250940 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628978 eV + + Derived energy quantities: + | Kinetic energy : 852309.82880678 Ha 23192530.46479047 eV + | Electrostatic energy : -1657890.67612266 Ha -45113500.64693876 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389109 Ha -2.28279266 eV + | Sum of eigenvalues per atom : -26229.99332385 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.444 s + | Time get_set_full_local_matrix_scalapack: 1.708932 s + Time summed over all CPUs for getting density from density matrix: real work 18141.398 s, elapsed 19358.193 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1944E-04 + | Change of sum of eigenvalues : -0.1858E+00 eV + | Change of total energy : 0.2059E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 77 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.337 s 118.301 s + | Charge density update : 42.527 s 42.530 s + | Density mixing & preconditioning : 7.723 s 7.674 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.836 s 8.836 s + | Integration : 24.695 s 24.697 s + | Solution of K.-S. eqns. : 34.401 s 34.408 s + | Total energy evaluation : 0.014 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 78 + + Date : 20240613, Time : 151842.636 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000280027 + | Charge integration error : 0.0000280027 + | Normalization factor for density and gradient : 0.9999999981 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.138181E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150220E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.138171E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077173 eV/Angstrom + | Dipole correction potential jump : -0.08256928 eV + Time summed over all CPUs for potential: real work 4177.527 s, elapsed 4467.258 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869877 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.442 s, elapsed 12575.141 s + | Time get_set_full_local_matrix_scalapack: 1.956338 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.938 s + Finished solving standard eigenproblem + | Time : 21.540 s + Finished back-transformation of eigenvectors + | Time : 3.114 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523247 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03237963 eV (relative to internal zero) + | Occupation number: 1.99987656 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507150 eV (relative to internal zero) + | Occupation number: 0.98183805 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730813 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730851 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81057167 Ha -13298606.62131029 eV + | XC energy correction : -34227.75961331 Ha -931384.72741140 eV + | XC potential correction : 44477.61852960 Ha 1210297.57945340 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87948121 Ha 26201.28379049 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013891 Ha -0.00377993 eV + | --------------------------- + | Total energy : -839808.60689871 Ha -22852354.90873021 eV + | Total energy, T -> 0 : -839808.60703762 Ha -22852354.91251014 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717653 Ha -22852354.91629007 eV + + Derived energy quantities: + | Kinetic energy : 852309.83062561 Ha 23192530.51428324 eV + | Electrostatic energy : -1657890.67791101 Ha -45113500.69560204 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389132 Ha -2.28279901 eV + | Sum of eigenvalues per atom : -26229.99333592 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.892134 s + Time summed over all CPUs for getting density from density matrix: real work 18130.351 s, elapsed 19276.536 s + Integration grid: deviation in total charge ( - N_e) = 2.692104E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2827E-04 + | Change of sum of eigenvalues : -0.6120E-02 eV + | Change of total energy : -0.1197E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 78 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.082 s 118.047 s + | Charge density update : 42.404 s 42.407 s + | Density mixing & preconditioning : 7.728 s 7.675 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.834 s 8.834 s + | Integration : 24.665 s 24.666 s + | Solution of K.-S. eqns. : 34.316 s 34.323 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 79 + + Date : 20240613, Time : 152040.728 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999965795 + | Charge integration error : -0.0000034205 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.171983E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.171999E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077151 eV/Angstrom + | Dipole correction potential jump : -0.08254592 eV + Time summed over all CPUs for potential: real work 4176.139 s, elapsed 4485.205 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869886 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.112 s, elapsed 12587.369 s + | Time get_set_full_local_matrix_scalapack: 1.950236 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.533 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523686 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238301 eV (relative to internal zero) + | Occupation number: 1.99987649 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507514 eV (relative to internal zero) + | Occupation number: 0.98175281 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730787 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730825 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81226656 Ha -13298606.66743063 eV + | XC energy correction : -34227.75964444 Ha -931384.72825831 eV + | XC potential correction : 44477.61856987 Ha 1210297.58054916 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88116698 Ha 26201.32966249 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378017 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872971 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250988 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717653 Ha -22852354.91629005 eV + + Derived energy quantities: + | Kinetic energy : 852309.83203323 Ha 23192530.55258655 eV + | Electrostatic energy : -1657890.67928749 Ha -45113500.73305795 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389130 Ha -2.28279840 eV + | Sum of eigenvalues per atom : -26229.99342688 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.417 s + | Time get_set_full_local_matrix_scalapack: 1.697851 s + Time summed over all CPUs for getting density from density matrix: real work 18132.075 s, elapsed 19341.045 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1484E-04 + | Change of sum of eigenvalues : -0.4612E-01 eV + | Change of total energy : 0.4910E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 79 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.176 s 118.150 s + | Charge density update : 42.461 s 42.464 s + | Density mixing & preconditioning : 7.724 s 7.683 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.873 s 8.873 s + | Integration : 24.688 s 24.690 s + | Solution of K.-S. eqns. : 34.275 s 34.284 s + | Total energy evaluation : 0.004 s 0.018 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 80 + + Date : 20240613, Time : 152238.925 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000095253 + | Charge integration error : 0.0000095253 + | Normalization factor for density and gradient : 0.9999999994 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.166330E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150223E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.166338E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077149 eV/Angstrom + | Dipole correction potential jump : -0.08254368 eV + Time summed over all CPUs for potential: real work 4176.736 s, elapsed 4470.661 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869895 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.313 s, elapsed 12587.302 s + | Time get_set_full_local_matrix_scalapack: 1.945061 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.935 s + Finished solving standard eigenproblem + | Time : 21.616 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00524191 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238796 eV (relative to internal zero) + | Occupation number: 1.99987648 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00508047 eV (relative to internal zero) + | Occupation number: 0.98178571 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730749 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730787 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81506518 Ha -13298606.74358503 eV + | XC energy correction : -34227.75967285 Ha -931384.72903165 eV + | XC potential correction : 44477.61860523 Ha 1210297.58151119 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88395867 Ha 26201.40562813 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378009 eV + | --------------------------- + | Total energy : -839808.60689870 Ha -22852354.90872978 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250987 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717653 Ha -22852354.91628995 eV + + Derived energy quantities: + | Kinetic energy : 852309.83311309 Ha 23192530.58197112 eV + | Electrostatic energy : -1657890.68033893 Ha -45113500.76166925 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389133 Ha -2.28279932 eV + | Sum of eigenvalues per atom : -26229.99357709 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.259 s + | Time get_set_full_local_matrix_scalapack: 1.864753 s + Time summed over all CPUs for getting density from density matrix: real work 18129.681 s, elapsed 19296.008 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1172E-04 + | Change of sum of eigenvalues : -0.7615E-01 eV + | Change of total energy : -0.6652E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 80 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.133 s 118.104 s + | Charge density update : 42.383 s 42.385 s + | Density mixing & preconditioning : 7.715 s 7.671 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.839 s 8.840 s + | Integration : 24.688 s 24.689 s + | Solution of K.-S. eqns. : 34.357 s 34.366 s + | Total energy evaluation : 0.017 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 81 + + Date : 20240613, Time : 152437.077 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000062104 + | Charge integration error : 0.0000062104 + | Normalization factor for density and gradient : 0.9999999996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.143748E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150224E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.143720E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077150 eV/Angstrom + | Dipole correction potential jump : -0.08254498 eV + Time summed over all CPUs for potential: real work 4176.433 s, elapsed 4476.104 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869896 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11793.867 s, elapsed 12578.621 s + | Time get_set_full_local_matrix_scalapack: 1.967570 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.670 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00524317 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238910 eV (relative to internal zero) + | Occupation number: 1.99987647 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00508189 eV (relative to internal zero) + | Occupation number: 0.98180292 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730721 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730759 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81588407 Ha -13298606.76586805 eV + | XC energy correction : -34227.75968350 Ha -931384.72932132 eV + | XC potential correction : 44477.61861800 Ha 1210297.58185868 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88477543 Ha 26201.42785336 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013891 Ha -0.00378005 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872974 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250978 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628983 eV + + Derived energy quantities: + | Kinetic energy : 852309.83323687 Ha 23192530.58533942 eV + | Electrostatic energy : -1657890.68045207 Ha -45113500.76474784 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389136 Ha -2.28279999 eV + | Sum of eigenvalues per atom : -26229.99362104 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.411 s + | Time get_set_full_local_matrix_scalapack: 1.759136 s + Time summed over all CPUs for getting density from density matrix: real work 18143.041 s, elapsed 19268.252 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7160E-05 + | Change of sum of eigenvalues : -0.2228E-01 eV + | Change of total energy : 0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 81 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.179 s 118.148 s + | Charge density update : 42.369 s 42.372 s + | Density mixing & preconditioning : 7.714 s 7.670 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.850 s 8.850 s + | Integration : 24.672 s 24.673 s + | Solution of K.-S. eqns. : 34.435 s 34.443 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 82 + + Date : 20240613, Time : 152635.278 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999979175 + | Charge integration error : -0.0000020825 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.122531E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150223E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.122544E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077148 eV/Angstrom + | Dipole correction potential jump : -0.08254275 eV + Time summed over all CPUs for potential: real work 4176.852 s, elapsed 4468.241 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869898 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11790.774 s, elapsed 12582.381 s + | Time get_set_full_local_matrix_scalapack: 1.970464 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.938 s + Finished solving standard eigenproblem + | Time : 21.544 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00524107 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238722 eV (relative to internal zero) + | Occupation number: 1.99987649 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507939 eV (relative to internal zero) + | Occupation number: 0.98175744 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730783 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730821 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81444868 Ha -13298606.72680905 eV + | XC energy correction : -34227.75969280 Ha -931384.72957452 eV + | XC potential correction : 44477.61863055 Ha 1210297.58220022 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88333679 Ha 26201.38870615 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378018 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872962 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250979 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717653 Ha -22852354.91628997 eV + + Derived energy quantities: + | Kinetic energy : 852309.83340658 Ha 23192530.58995752 eV + | Electrostatic energy : -1657890.68061247 Ha -45113500.76911262 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389146 Ha -2.28280268 eV + | Sum of eigenvalues per atom : -26229.99354400 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.844445 s + Time summed over all CPUs for getting density from density matrix: real work 18133.068 s, elapsed 19307.679 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6582E-05 + | Change of sum of eigenvalues : 0.3906E-01 eV + | Change of total energy : 0.1204E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 82 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.122 s 118.086 s + | Charge density update : 42.430 s 42.433 s + | Density mixing & preconditioning : 7.719 s 7.669 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.838 s 8.838 s + | Integration : 24.679 s 24.681 s + | Solution of K.-S. eqns. : 34.316 s 34.323 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 83 + + Date : 20240613, Time : 152833.411 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000046380 + | Charge integration error : 0.0000046380 + | Normalization factor for density and gradient : 0.9999999997 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.194619E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150223E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.194623E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077153 eV/Angstrom + | Dipole correction potential jump : -0.08254759 eV + Time summed over all CPUs for potential: real work 4176.795 s, elapsed 4473.199 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869901 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.425 s, elapsed 12582.209 s + | Time get_set_full_local_matrix_scalapack: 1.937852 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.943 s + Finished solving standard eigenproblem + | Time : 21.513 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00524105 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238728 eV (relative to internal zero) + | Occupation number: 1.99987649 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507961 eV (relative to internal zero) + | Occupation number: 0.98178504 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730766 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730805 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81452789 Ha -13298606.72896449 eV + | XC energy correction : -34227.75969818 Ha -931384.72972073 eV + | XC potential correction : 44477.61863690 Ha 1210297.58237309 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88341503 Ha 26201.39083497 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378010 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872958 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250968 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628978 eV + + Derived energy quantities: + | Kinetic energy : 852309.83360249 Ha 23192530.59528841 eV + | Electrostatic energy : -1657890.68080300 Ha -45113500.77429727 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389151 Ha -2.28280413 eV + | Sum of eigenvalues per atom : -26229.99354825 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.453 s + | Time get_set_full_local_matrix_scalapack: 1.707823 s + Time summed over all CPUs for getting density from density matrix: real work 18133.912 s, elapsed 19299.783 s + Integration grid: deviation in total charge ( - N_e) = 2.692104E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6391E-05 + | Change of sum of eigenvalues : -0.2155E-02 eV + | Change of total energy : 0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 83 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.048 s 118.021 s + | Charge density update : 42.418 s 42.421 s + | Density mixing & preconditioning : 7.713 s 7.669 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.861 s 8.862 s + | Integration : 24.679 s 24.680 s + | Solution of K.-S. eqns. : 34.238 s 34.244 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 84 + + Date : 20240613, Time : 153031.479 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998208 + | Charge integration error : -0.0000001792 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.171439E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150223E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.171439E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077153 eV/Angstrom + | Dipole correction potential jump : -0.08254842 eV + Time summed over all CPUs for potential: real work 4177.789 s, elapsed 4470.168 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869903 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.943 s, elapsed 12577.866 s + | Time get_set_full_local_matrix_scalapack: 1.910892 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.913 s + Finished solving standard eigenproblem + | Time : 21.629 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523991 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238608 eV (relative to internal zero) + | Occupation number: 1.99987649 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507846 eV (relative to internal zero) + | Occupation number: 0.98178308 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730763 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730801 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81385533 Ha -13298606.71066318 eV + | XC energy correction : -34227.75970015 Ha -931384.72977445 eV + | XC potential correction : 44477.61863978 Ha 1210297.58245133 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88274156 Ha 26201.37250908 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378010 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872964 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250974 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628984 eV + + Derived energy quantities: + | Kinetic energy : 852309.83374887 Ha 23192530.59927147 eV + | Electrostatic energy : -1657890.68094741 Ha -45113500.77822667 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389157 Ha -2.28280583 eV + | Sum of eigenvalues per atom : -26229.99351216 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.262 s + | Time get_set_full_local_matrix_scalapack: 1.924176 s + Time summed over all CPUs for getting density from density matrix: real work 18144.873 s, elapsed 19284.494 s + Integration grid: deviation in total charge ( - N_e) = 2.837623E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4256E-05 + | Change of sum of eigenvalues : 0.1830E-01 eV + | Change of total energy : -0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 84 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.092 s 118.065 s + | Charge density update : 42.416 s 42.420 s + | Density mixing & preconditioning : 7.709 s 7.665 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.838 s 8.839 s + | Integration : 24.670 s 24.671 s + | Solution of K.-S. eqns. : 34.325 s 34.330 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 85 + + Date : 20240613, Time : 153229.587 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999985957 + | Charge integration error : -0.0000014043 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.176752E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.176767E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077161 eV/Angstrom + | Dipole correction potential jump : -0.08255669 eV + Time summed over all CPUs for potential: real work 4177.595 s, elapsed 4474.468 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869906 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11792.765 s, elapsed 12583.742 s + | Time get_set_full_local_matrix_scalapack: 1.952395 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.631 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523522 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238174 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507385 eV (relative to internal zero) + | Occupation number: 0.98179378 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730788 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730826 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81130921 Ha -13298606.64137984 eV + | XC energy correction : -34227.75969452 Ha -931384.72962125 eV + | XC potential correction : 44477.61863364 Ha 1210297.58228429 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88019595 Ha 26201.30323949 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013891 Ha -0.00378006 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872972 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250978 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628985 eV + + Derived energy quantities: + | Kinetic energy : 852309.83391293 Ha 23192530.60373592 eV + | Electrostatic energy : -1657890.68111710 Ha -45113500.78284438 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389173 Ha -2.28281024 eV + | Sum of eigenvalues per atom : -26229.99337550 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.441 s + | Time get_set_full_local_matrix_scalapack: 1.702757 s + Time summed over all CPUs for getting density from density matrix: real work 18139.036 s, elapsed 19300.136 s + Integration grid: deviation in total charge ( - N_e) = 2.564775E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3796E-05 + | Change of sum of eigenvalues : 0.6928E-01 eV + | Change of total energy : -0.7603E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 85 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.169 s 118.143 s + | Charge density update : 42.403 s 42.406 s + | Density mixing & preconditioning : 7.710 s 7.670 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.846 s 8.847 s + | Integration : 24.682 s 24.683 s + | Solution of K.-S. eqns. : 34.390 s 34.396 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 86 + + Date : 20240613, Time : 153427.780 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999981754 + | Charge integration error : -0.0000018246 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.117636E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.117633E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077162 eV/Angstrom + | Dipole correction potential jump : -0.08255715 eV + Time summed over all CPUs for potential: real work 4178.276 s, elapsed 4473.344 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869905 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.960 s, elapsed 12579.267 s + | Time get_set_full_local_matrix_scalapack: 1.990998 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.933 s + Finished solving standard eigenproblem + | Time : 21.571 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523367 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238020 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507220 eV (relative to internal zero) + | Occupation number: 0.98178219 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730799 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730837 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81044394 Ha -13298606.61783461 eV + | XC energy correction : -34227.75969348 Ha -931384.72959277 eV + | XC potential correction : 44477.61863293 Ha 1210297.58226512 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87933034 Ha 26201.27968497 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378010 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872971 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250980 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717653 Ha -22852354.91628990 eV + + Derived energy quantities: + | Kinetic energy : 852309.83396475 Ha 23192530.60514586 eV + | Electrostatic energy : -1657890.68116996 Ha -45113500.78428279 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389179 Ha -2.28281174 eV + | Sum of eigenvalues per atom : -26229.99332906 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.264 s + | Time get_set_full_local_matrix_scalapack: 1.874981 s + Time summed over all CPUs for getting density from density matrix: real work 18130.928 s, elapsed 19293.663 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2889E-05 + | Change of sum of eigenvalues : 0.2355E-01 eV + | Change of total energy : 0.1267E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 86 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.144 s 118.109 s + | Charge density update : 42.392 s 42.394 s + | Density mixing & preconditioning : 7.707 s 7.661 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.857 s 8.857 s + | Integration : 24.673 s 24.674 s + | Solution of K.-S. eqns. : 34.377 s 34.382 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 87 + + Date : 20240613, Time : 153625.937 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000002788 + | Charge integration error : 0.0000002788 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.844995E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.845048E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077162 eV/Angstrom + | Dipole correction potential jump : -0.08255776 eV + Time summed over all CPUs for potential: real work 4178.673 s, elapsed 4478.342 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869905 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.718 s, elapsed 12581.957 s + | Time get_set_full_local_matrix_scalapack: 1.985484 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.698 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523348 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238011 eV (relative to internal zero) + | Occupation number: 1.99987652 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507201 eV (relative to internal zero) + | Occupation number: 0.98178133 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730811 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730849 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81036307 Ha -13298606.61563421 eV + | XC energy correction : -34227.75969526 Ha -931384.72964131 eV + | XC potential correction : 44477.61863533 Ha 1210297.58233026 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87924887 Ha 26201.27746807 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378010 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872961 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628981 eV + + Derived energy quantities: + | Kinetic energy : 852309.83405149 Ha 23192530.60750617 eV + | Electrostatic energy : -1657890.68125492 Ha -45113500.78659447 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389181 Ha -2.28281221 eV + | Sum of eigenvalues per atom : -26229.99332472 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.401 s + | Time get_set_full_local_matrix_scalapack: 1.721344 s + Time summed over all CPUs for getting density from density matrix: real work 18130.052 s, elapsed 19367.698 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1752E-05 + | Change of sum of eigenvalues : 0.2200E-02 eV + | Change of total energy : 0.9503E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 87 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.372 s 118.344 s + | Charge density update : 42.516 s 42.519 s + | Density mixing & preconditioning : 7.710 s 7.667 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.854 s 8.854 s + | Integration : 24.679 s 24.681 s + | Solution of K.-S. eqns. : 34.475 s 34.482 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 88 + + Date : 20240613, Time : 153824.330 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999989865 + | Charge integration error : -0.0000010135 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.130332E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.130317E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077159 eV/Angstrom + | Dipole correction potential jump : -0.08255482 eV + Time summed over all CPUs for potential: real work 4177.723 s, elapsed 4472.335 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869903 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.199 s, elapsed 12586.982 s + | Time get_set_full_local_matrix_scalapack: 1.957845 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.947 s + Finished solving standard eigenproblem + | Time : 21.745 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523392 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238022 eV (relative to internal zero) + | Occupation number: 1.99987650 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507239 eV (relative to internal zero) + | Occupation number: 0.98177488 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730783 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730821 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81060134 Ha -13298606.62211771 eV + | XC energy correction : -34227.75969581 Ha -931384.72965640 eV + | XC potential correction : 44477.61863630 Ha 1210297.58235675 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87948672 Ha 26201.28394023 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378012 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872954 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250966 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628979 eV + + Derived energy quantities: + | Kinetic energy : 852309.83408665 Ha 23192530.60846308 eV + | Electrostatic energy : -1657890.68128953 Ha -45113500.78753623 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389180 Ha -2.28281206 eV + | Sum of eigenvalues per atom : -26229.99333751 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.252 s + | Time get_set_full_local_matrix_scalapack: 1.868239 s + Time summed over all CPUs for getting density from density matrix: real work 18125.006 s, elapsed 19246.298 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1534E-05 + | Change of sum of eigenvalues : -0.6483E-02 eV + | Change of total energy : 0.6652E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 88 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.163 s 118.135 s + | Charge density update : 42.281 s 42.284 s + | Density mixing & preconditioning : 7.711 s 7.665 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.843 s 8.844 s + | Integration : 24.688 s 24.689 s + | Solution of K.-S. eqns. : 34.508 s 34.512 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 89 + + Date : 20240613, Time : 154022.513 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000003534 + | Charge integration error : 0.0000003534 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.134271E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.134276E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077160 eV/Angstrom + | Dipole correction potential jump : -0.08255553 eV + Time summed over all CPUs for potential: real work 4178.124 s, elapsed 4476.600 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869904 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.862 s, elapsed 12586.571 s + | Time get_set_full_local_matrix_scalapack: 1.970654 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.945 s + Finished solving standard eigenproblem + | Time : 21.521 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523407 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238050 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507258 eV (relative to internal zero) + | Occupation number: 0.98177913 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730792 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730831 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81068144 Ha -13298606.62429724 eV + | XC energy correction : -34227.75969708 Ha -931384.72969091 eV + | XC potential correction : 44477.61863788 Ha 1210297.58239966 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87956650 Ha 26201.28611133 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378011 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872956 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250967 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628978 eV + + Derived energy quantities: + | Kinetic energy : 852309.83416377 Ha 23192530.61056165 eV + | Electrostatic energy : -1657890.68136538 Ha -45113500.78960031 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389180 Ha -2.28281208 eV + | Sum of eigenvalues per atom : -26229.99334181 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.434 s + | Time get_set_full_local_matrix_scalapack: 1.713353 s + Time summed over all CPUs for getting density from density matrix: real work 18127.357 s, elapsed 19314.333 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1641E-05 + | Change of sum of eigenvalues : -0.2180E-02 eV + | Change of total energy : -0.2217E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 89 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.167 s 118.138 s + | Charge density update : 42.438 s 42.441 s + | Density mixing & preconditioning : 7.701 s 7.658 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.850 s 8.851 s + | Integration : 24.688 s 24.689 s + | Solution of K.-S. eqns. : 34.337 s 34.345 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 90 + + Date : 20240613, Time : 154220.701 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998380 + | Charge integration error : -0.0000001620 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.186931E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.186920E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077159 eV/Angstrom + | Dipole correction potential jump : -0.08255488 eV + Time summed over all CPUs for potential: real work 4176.662 s, elapsed 4469.516 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869904 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11789.485 s, elapsed 12579.680 s + | Time get_set_full_local_matrix_scalapack: 1.973613 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.934 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523419 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238068 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507266 eV (relative to internal zero) + | Occupation number: 0.98177507 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730802 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730840 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81072207 Ha -13298606.62540299 eV + | XC energy correction : -34227.75969756 Ha -931384.72970384 eV + | XC potential correction : 44477.61863849 Ha 1210297.58241626 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87960701 Ha 26201.28721349 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378012 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872950 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250962 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628974 eV + + Derived energy quantities: + | Kinetic energy : 852309.83420760 Ha 23192530.61175422 eV + | Electrostatic energy : -1657890.68140873 Ha -45113500.79077989 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389180 Ha -2.28281201 eV + | Sum of eigenvalues per atom : -26229.99334399 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.921141 s + Time summed over all CPUs for getting density from density matrix: real work 18130.273 s, elapsed 19374.886 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7654E-06 + | Change of sum of eigenvalues : -0.1106E-02 eV + | Change of total energy : 0.6336E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 90 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.388 s 118.354 s + | Charge density update : 42.588 s 42.591 s + | Density mixing & preconditioning : 7.717 s 7.671 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.837 s 8.837 s + | Integration : 24.673 s 24.675 s + | Solution of K.-S. eqns. : 34.416 s 34.425 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 91 + + Date : 20240613, Time : 154419.103 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000006157 + | Charge integration error : 0.0000006157 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.159207E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.159168E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077160 eV/Angstrom + | Dipole correction potential jump : -0.08255550 eV + Time summed over all CPUs for potential: real work 4178.379 s, elapsed 4475.994 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869905 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11788.893 s, elapsed 12575.782 s + | Time get_set_full_local_matrix_scalapack: 1.984476 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.977 s + Finished solving standard eigenproblem + | Time : 21.601 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523435 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238085 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507288 eV (relative to internal zero) + | Occupation number: 0.98178090 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730797 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730835 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81083605 Ha -13298606.62850440 eV + | XC energy correction : -34227.75969802 Ha -931384.72971631 eV + | XC potential correction : 44477.61863899 Ha 1210297.58242994 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87972093 Ha 26201.29031354 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378010 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872965 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250975 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628985 eV + + Derived energy quantities: + | Kinetic energy : 852309.83424485 Ha 23192530.61276775 eV + | Electrostatic energy : -1657890.68144552 Ha -45113500.79178108 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389180 Ha -2.28281207 eV + | Sum of eigenvalues per atom : -26229.99335011 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.415 s + | Time get_set_full_local_matrix_scalapack: 1.699922 s + Time summed over all CPUs for getting density from density matrix: real work 18125.912 s, elapsed 19299.477 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8455E-06 + | Change of sum of eigenvalues : -0.3101E-02 eV + | Change of total energy : -0.1426E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 91 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.451 s 118.425 s + | Charge density update : 42.381 s 42.384 s + | Density mixing & preconditioning : 7.719 s 7.675 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.850 s 8.851 s + | Integration : 24.666 s 24.667 s + | Solution of K.-S. eqns. : 34.695 s 34.702 s + | Total energy evaluation : 0.004 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 92 + + Date : 20240613, Time : 154617.574 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001668 + | Charge integration error : 0.0000001668 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.840860E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.840362E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077160 eV/Angstrom + | Dipole correction potential jump : -0.08255492 eV + Time summed over all CPUs for potential: real work 4177.413 s, elapsed 4471.294 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869905 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.123 s, elapsed 12579.431 s + | Time get_set_full_local_matrix_scalapack: 1.984491 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.752 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523460 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238114 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507311 eV (relative to internal zero) + | Occupation number: 0.98177937 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730803 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730841 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81096078 Ha -13298606.63189864 eV + | XC energy correction : -34227.75969851 Ha -931384.72972970 eV + | XC potential correction : 44477.61863958 Ha 1210297.58244594 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87984558 Ha 26201.29370528 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378011 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872954 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250965 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628976 eV + + Derived energy quantities: + | Kinetic energy : 852309.83430863 Ha 23192530.61450351 eV + | Electrostatic energy : -1657890.68150881 Ha -45113500.79350335 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389180 Ha -2.28281196 eV + | Sum of eigenvalues per atom : -26229.99335680 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.920980 s + Time summed over all CPUs for getting density from density matrix: real work 18130.132 s, elapsed 19305.930 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6111E-06 + | Change of sum of eigenvalues : -0.3394E-02 eV + | Change of total energy : 0.1077E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 92 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.374 s 118.351 s + | Charge density update : 42.458 s 42.461 s + | Density mixing & preconditioning : 7.721 s 7.678 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.840 s 8.841 s + | Integration : 24.673 s 24.674 s + | Solution of K.-S. eqns. : 34.550 s 34.555 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 93 + + Date : 20240613, Time : 154815.975 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997774 + | Charge integration error : -0.0000002226 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.125879E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.125839E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077159 eV/Angstrom + | Dipole correction potential jump : -0.08255419 eV + Time summed over all CPUs for potential: real work 4176.449 s, elapsed 4476.201 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869905 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11792.508 s, elapsed 12578.380 s + | Time get_set_full_local_matrix_scalapack: 1.971549 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.939 s + Finished solving standard eigenproblem + | Time : 21.914 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523481 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238129 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507332 eV (relative to internal zero) + | Occupation number: 0.98177859 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730797 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730835 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81107724 Ha -13298606.63506754 eV + | XC energy correction : -34227.75969830 Ha -931384.72972412 eV + | XC potential correction : 44477.61863935 Ha 1210297.58243975 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.87996205 Ha 26201.29687468 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378011 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872964 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250975 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628987 eV + + Derived energy quantities: + | Kinetic energy : 852309.83432198 Ha 23192530.61486670 eV + | Electrostatic energy : -1657890.68152237 Ha -45113500.79387221 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389179 Ha -2.28281178 eV + | Sum of eigenvalues per atom : -26229.99336305 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.459 s + | Time get_set_full_local_matrix_scalapack: 1.705662 s + Time summed over all CPUs for getting density from density matrix: real work 18134.288 s, elapsed 19276.245 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5336E-06 + | Change of sum of eigenvalues : -0.3169E-02 eV + | Change of total energy : -0.1045E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 93 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.419 s 118.386 s + | Charge density update : 42.377 s 42.379 s + | Density mixing & preconditioning : 7.696 s 7.649 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.852 s 8.853 s + | Integration : 24.671 s 24.673 s + | Solution of K.-S. eqns. : 34.685 s 34.691 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 94 + + Date : 20240613, Time : 155014.412 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998625 + | Charge integration error : -0.0000001375 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.140713E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.140706E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077158 eV/Angstrom + | Dipole correction potential jump : -0.08255367 eV + Time summed over all CPUs for potential: real work 4177.150 s, elapsed 4462.452 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869906 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11791.456 s, elapsed 12583.250 s + | Time get_set_full_local_matrix_scalapack: 1.943817 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.971 s + Finished solving standard eigenproblem + | Time : 21.556 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523502 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238150 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507351 eV (relative to internal zero) + | Occupation number: 0.98177716 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730799 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730837 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81117374 Ha -13298606.63769342 eV + | XC energy correction : -34227.75969852 Ha -931384.72972994 eV + | XC potential correction : 44477.61863962 Ha 1210297.58244713 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88005850 Ha 26201.29949910 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378012 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872955 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250966 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628978 eV + + Derived energy quantities: + | Kinetic energy : 852309.83434141 Ha 23192530.61539528 eV + | Electrostatic energy : -1657890.68154158 Ha -45113500.79439489 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389178 Ha -2.28281160 eV + | Sum of eigenvalues per atom : -26229.99336823 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.842446 s + Time summed over all CPUs for getting density from density matrix: real work 18139.546 s, elapsed 19310.948 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3693E-06 + | Change of sum of eigenvalues : -0.2626E-02 eV + | Change of total energy : 0.9187E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 94 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.105 s 118.074 s + | Charge density update : 42.403 s 42.406 s + | Density mixing & preconditioning : 7.711 s 7.664 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.823 s 8.824 s + | Integration : 24.681 s 24.682 s + | Solution of K.-S. eqns. : 34.338 s 34.345 s + | Total energy evaluation : 0.014 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 95 + + Date : 20240613, Time : 155212.543 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000005402 + | Charge integration error : 0.0000005402 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.138160E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.138219E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077159 eV/Angstrom + | Dipole correction potential jump : -0.08255383 eV + Time summed over all CPUs for potential: real work 4178.097 s, elapsed 4480.042 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869906 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11784.963 s, elapsed 12568.469 s + | Time get_set_full_local_matrix_scalapack: 1.957396 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.845 s + Finished solving standard eigenproblem + | Time : 21.455 s + Finished back-transformation of eigenvectors + | Time : 3.053 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523525 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238173 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507377 eV (relative to internal zero) + | Occupation number: 0.98178019 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730797 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730835 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81130154 Ha -13298606.64117124 eV + | XC energy correction : -34227.75969933 Ha -931384.72975213 eV + | XC potential correction : 44477.61864058 Ha 1210297.58247315 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88018616 Ha 26201.30297312 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378011 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872951 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250962 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628972 eV + + Derived energy quantities: + | Kinetic energy : 852309.83437028 Ha 23192530.61618097 eV + | Electrostatic energy : -1657890.68156963 Ha -45113500.79515835 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389178 Ha -2.28281154 eV + | Sum of eigenvalues per atom : -26229.99337509 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.426 s + | Time get_set_full_local_matrix_scalapack: 1.697356 s + Time summed over all CPUs for getting density from density matrix: real work 18087.455 s, elapsed 19253.632 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4136E-06 + | Change of sum of eigenvalues : -0.3478E-02 eV + | Change of total energy : 0.4118E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 95 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.824 s 117.790 s + | Charge density update : 42.290 s 42.293 s + | Density mixing & preconditioning : 7.724 s 7.671 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.857 s 8.858 s + | Integration : 24.652 s 24.653 s + | Solution of K.-S. eqns. : 34.168 s 34.172 s + | Total energy evaluation : 0.004 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 96 + + Date : 20240613, Time : 155410.383 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999919 + | Charge integration error : -0.0000000081 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.139056E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.139029E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077158 eV/Angstrom + | Dipole correction potential jump : -0.08255366 eV + Time summed over all CPUs for potential: real work 4176.454 s, elapsed 4462.203 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869906 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11779.399 s, elapsed 12575.155 s + | Time get_set_full_local_matrix_scalapack: 1.997092 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.816 s + Finished solving standard eigenproblem + | Time : 21.352 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523532 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238179 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507383 eV (relative to internal zero) + | Occupation number: 0.98177988 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730796 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730834 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81133203 Ha -13298606.64200090 eV + | XC energy correction : -34227.75969956 Ha -931384.72975844 eV + | XC potential correction : 44477.61864087 Ha 1210297.58248115 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88021659 Ha 26201.30380102 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378011 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872958 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250969 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628980 eV + + Derived energy quantities: + | Kinetic energy : 852309.83436993 Ha 23192530.61617152 eV + | Electrostatic energy : -1657890.68156906 Ha -45113500.79514267 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389178 Ha -2.28281147 eV + | Sum of eigenvalues per atom : -26229.99337673 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.263 s + | Time get_set_full_local_matrix_scalapack: 1.857226 s + Time summed over all CPUs for getting density from density matrix: real work 18085.119 s, elapsed 19220.755 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3112E-06 + | Change of sum of eigenvalues : -0.8297E-03 eV + | Change of total energy : -0.7603E-07 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 96 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.856 s 117.829 s + | Charge density & force component update : 42.226 s 42.229 s + | Density mixing : 7.725 s 7.679 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.837 s 8.838 s + | Hartree pot. SCF incomplete forces : 0.000 s 0.000 s + | Integration : 24.664 s 24.666 s + | Solution of K.-S. eqns. : 34.256 s 34.263 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 179.891 MB (on task 136 after allocating gradient_basis_wave) + | Maximum: 236.966 MB (on task 145 after allocating gradient_basis_wave) + | Average: 206.237 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 97 + + Date : 20240613, Time : 155608.260 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998832 + | Charge integration error : -0.0000001168 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.168391E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.168410E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077158 eV/Angstrom + | Dipole correction potential jump : -0.08255362 eV + Time summed over all CPUs for potential: real work 12444.466 s, elapsed 13386.969 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869906 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11780.525 s, elapsed 12555.780 s + | Time get_set_full_local_matrix_scalapack: 1.991133 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.839 s + Finished solving standard eigenproblem + | Time : 21.587 s + Finished back-transformation of eigenvectors + | Time : 3.059 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523531 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238178 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507382 eV (relative to internal zero) + | Occupation number: 0.98177944 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730796 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730834 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81132435 Ha -13298606.64179177 eV + | XC energy correction : -34227.75969956 Ha -931384.72975821 eV + | XC potential correction : 44477.61864088 Ha 1210297.58248142 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88020889 Ha 26201.30359151 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378011 eV + | --------------------------- + | Total energy : -839808.60689868 Ha -22852354.90872947 eV + | Total energy, T -> 0 : -839808.60703760 Ha -22852354.91250958 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628969 eV + + Derived energy quantities: + | Kinetic energy : 852309.83436487 Ha 23192530.61603369 eV + | Electrostatic energy : -1657890.68156400 Ha -45113500.79500494 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389178 Ha -2.28281144 eV + | Sum of eigenvalues per atom : -26229.99337632 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.457 s + | Time get_set_full_local_matrix_scalapack: 1.788209 s + Time summed over all CPUs for getting density from density matrix: real work 18088.798 s, elapsed 19200.573 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.885777 s + Evaluating density matrix + Finished density matrix calculation + | Time : 78.890 s + | Time get_set_full_local_matrix_scalapack: 4.018746 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : 0.918439E-07 0.147978E+00 0.198686E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.585314E-10 0.496907E-04 0.474532E-02 + Hartree pot. SCF incomplete : -0.130041E-10 -0.347649E-07 -0.415901E-06 + Pulay + GGA : -0.330800E-06 -0.144867E+00 -0.199551E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : -0.239027E-06 0.316031E-02 -0.391035E-02 + atom # 2 + Hellmann-Feynman : 0.275747E-01 0.160256E-01 0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.350587E-03 -0.243275E-03 -0.265105E-03 + Hartree pot. SCF incomplete : -0.994168E-07 -0.564845E-07 0.759536E-06 + Pulay + GGA : -0.260843E-01 -0.151667E-01 -0.146133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.113970E-02 0.615490E-03 -0.593914E-01 + atom # 3 + Hellmann-Feynman : 0.945590E-07 0.157363E+00 0.230679E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244113E-10 -0.502693E-04 0.584843E-04 + Hartree pot. SCF incomplete : 0.423864E-10 -0.234546E-06 -0.890899E-06 + Pulay + GGA : -0.157608E-06 -0.153809E+00 -0.232286E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.629819E-07 0.350377E-02 -0.103108E-03 + atom # 4 + Hellmann-Feynman : -0.962274E-08 0.258099E-04 -0.165431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670410E-11 -0.473828E-07 -0.144209E-02 + Hartree pot. SCF incomplete : -0.127033E-09 -0.313247E-09 -0.849694E-06 + Pulay + GGA : -0.411115E-06 -0.671461E-04 0.139556E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.420858E-06 -0.413839E-04 -0.273178E-01 + atom # 5 + Hellmann-Feynman : 0.878808E-01 0.507306E-01 -0.772693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126308E-05 0.111054E-05 -0.202280E-03 + Hartree pot. SCF incomplete : 0.195148E-07 0.103828E-07 0.190647E-07 + Pulay + GGA : -0.849359E-01 -0.490592E-01 0.743523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.294620E-02 0.167258E-02 -0.293728E-01 + atom # 6 + Hellmann-Feynman : 0.991624E-07 0.447166E-01 0.531399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.564760E-11 -0.346929E-04 -0.220216E-03 + Hartree pot. SCF incomplete : -0.167473E-09 -0.911964E-07 -0.101888E-05 + Pulay + GGA : -0.146810E-05 -0.436376E-01 -0.519023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.136910E-05 0.104424E-02 0.121552E-01 + atom # 7 + Hellmann-Feynman : -0.895374E-08 -0.401073E-05 0.522244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.409052E-11 -0.443057E-06 -0.799278E-04 + Hartree pot. SCF incomplete : -0.569904E-10 0.751414E-08 -0.254499E-07 + Pulay + GGA : -0.807228E-06 0.432984E-05 -0.501001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.816243E-06 -0.116429E-06 0.211631E-01 + atom # 8 + Hellmann-Feynman : 0.574598E-01 0.331819E-01 -0.533340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145870E-04 -0.816756E-05 0.184097E-03 + Hartree pot. SCF incomplete : 0.628715E-07 0.368083E-07 0.462870E-06 + Pulay + GGA : -0.560752E-01 -0.323825E-01 0.518168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.137008E-02 0.791236E-03 -0.149873E-01 + atom # 9 + Hellmann-Feynman : 0.962927E-07 0.156034E+00 0.632620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.803322E-11 -0.954440E-04 0.195062E-03 + Hartree pot. SCF incomplete : -0.507045E-10 -0.337097E-06 -0.746597E-08 + Pulay + GGA : -0.105876E-05 -0.150774E+00 -0.609284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.962513E-06 0.516396E-02 0.235318E-01 + atom # 10 + Hellmann-Feynman : -0.132681E-07 -0.969277E-05 -0.406053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146108E-10 0.343943E-06 0.377515E-04 + Hartree pot. SCF incomplete : 0.190191E-09 -0.968916E-09 -0.239096E-06 + Pulay + GGA : -0.322916E-06 0.975119E-05 0.387363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.335980E-06 0.401390E-06 -0.186517E-01 + atom # 11 + Hellmann-Feynman : 0.453581E-01 0.262124E-01 0.125461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393768E-04 -0.231199E-04 -0.105040E-03 + Hartree pot. SCF incomplete : -0.597299E-08 -0.288487E-08 0.201274E-06 + Pulay + GGA : -0.441636E-01 -0.255141E-01 -0.125200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.115506E-02 0.675198E-03 0.155666E-03 + atom # 12 + Hellmann-Feynman : 0.116642E-06 -0.379387E+01 -0.828240E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233316E-09 0.339953E-01 0.511161E-01 + Hartree pot. SCF incomplete : -0.134878E-09 -0.452059E-06 -0.483205E-06 + Pulay + GGA : -0.236196E-06 0.505890E+01 0.696714E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.119922E-06 0.129902E+01 -0.126414E+01 + atom # 13 + Hellmann-Feynman : -0.183318E-07 0.329087E-04 0.477354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169236E-10 -0.252220E-06 0.239684E-03 + Hartree pot. SCF incomplete : 0.288038E-09 -0.580555E-09 0.687322E-06 + Pulay + GGA : -0.130954E-05 0.947388E-05 -0.437618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.132760E-05 0.421297E-04 0.399758E-01 + atom # 14 + Hellmann-Feynman : 0.443750E+00 0.256011E+00 -0.313769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454597E-02 -0.259346E-02 -0.883058E-02 + Hartree pot. SCF incomplete : 0.177196E-06 0.101976E-06 -0.392338E-06 + Pulay + GGA : -0.404911E+00 -0.233589E+00 0.299704E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.342924E-01 0.198286E-01 -0.149480E+00 + atom # 15 + Hellmann-Feynman : -0.854810E-01 0.590777E-01 0.200713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218032E-03 -0.158843E-03 0.491233E-02 + Hartree pot. SCF incomplete : 0.601339E-08 0.238981E-06 -0.337830E-06 + Pulay + GGA : 0.821236E-01 -0.559464E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.313927E-02 0.297268E-02 -0.443051E-02 + atom # 16 + Hellmann-Feynman : 0.167674E-06 0.198439E-01 0.145437E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121304E-10 -0.502951E-03 -0.107538E-02 + Hartree pot. SCF incomplete : 0.671832E-10 -0.307829E-07 0.166503E-07 + Pulay + GGA : -0.300178E-06 -0.178589E-01 -0.146008E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.132425E-06 0.148202E-02 -0.581549E-01 + atom # 17 + Hellmann-Feynman : -0.101716E+00 -0.634655E-01 -0.100963E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.398331E-04 0.343989E-04 0.817515E-04 + Hartree pot. SCF incomplete : -0.588978E-07 -0.415756E-07 -0.602671E-06 + Pulay + GGA : 0.100133E+00 0.623685E-01 0.127657E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.154300E-02 -0.106268E-02 0.275055E-02 + atom # 18 + Hellmann-Feynman : -0.348569E-02 0.534683E-01 -0.178592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134466E-04 0.206989E-04 -0.146310E-02 + Hartree pot. SCF incomplete : -0.760399E-07 0.832309E-07 -0.734812E-06 + Pulay + GGA : 0.336008E-02 -0.500039E-01 0.149111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.139129E-03 0.348515E-02 -0.309450E-01 + atom # 19 + Hellmann-Feynman : 0.165573E-06 -0.256266E-01 -0.687806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.931018E-11 0.306325E-04 -0.208008E-03 + Hartree pot. SCF incomplete : -0.207834E-09 0.148642E-06 0.283336E-06 + Pulay + GGA : -0.293455E-06 0.252040E-01 0.664719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.128081E-06 -0.391888E-03 -0.232945E-01 + atom # 20 + Hellmann-Feynman : -0.702596E-01 -0.996063E-01 0.497035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353154E-04 0.395260E-04 -0.192358E-03 + Hartree pot. SCF incomplete : -0.192114E-07 0.218783E-07 -0.978722E-06 + Pulay + GGA : 0.684920E-01 0.970502E-01 -0.483437E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.173229E-02 -0.251650E-02 0.134049E-01 + atom # 21 + Hellmann-Feynman : -0.174562E-01 -0.164610E-01 0.435549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112989E-04 -0.760268E-05 -0.614186E-04 + Hartree pot. SCF incomplete : 0.856291E-07 -0.129912E-06 0.151340E-06 + Pulay + GGA : 0.182764E-01 0.163723E-01 -0.418230E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.831602E-03 -0.963702E-04 0.172578E-01 + atom # 22 + Hellmann-Feynman : 0.173657E-06 -0.566720E-01 -0.509213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461699E-11 0.959112E-05 0.186056E-03 + Hartree pot. SCF incomplete : -0.311470E-10 -0.492257E-07 0.568810E-06 + Pulay + GGA : -0.436758E-06 0.564205E-01 0.496183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.263128E-06 -0.241910E-03 -0.128430E-01 + atom # 23 + Hellmann-Feynman : 0.858406E-01 0.476197E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536946E-04 0.256601E-04 0.153464E-03 + Hartree pot. SCF incomplete : 0.149766E-07 0.113018E-07 -0.145384E-06 + Pulay + GGA : -0.831621E-01 -0.459629E-01 -0.755985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.262480E-02 0.168246E-02 0.199398E-01 + atom # 24 + Hellmann-Feynman : 0.489479E-01 -0.472853E-01 -0.504180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371946E-05 0.520153E-05 0.651162E-04 + Hartree pot. SCF incomplete : 0.815513E-08 -0.346218E-08 -0.431736E-06 + Pulay + GGA : -0.466307E-01 0.458270E-01 0.482790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.231352E-02 -0.145304E-02 -0.213256E-01 + atom # 25 + Hellmann-Feynman : 0.174822E-06 -0.120659E+00 0.511989E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443985E-11 0.242080E-04 -0.136179E-03 + Hartree pot. SCF incomplete : 0.410682E-10 -0.263339E-07 0.317394E-06 + Pulay + GGA : -0.378035E-06 0.117850E+00 -0.542946E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.203167E-06 -0.278484E-02 -0.323153E-02 + atom # 26 + Hellmann-Feynman : 0.124187E+00 -0.105788E+00 -0.148484E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262601E-02 -0.236481E-02 0.218308E-02 + Hartree pot. SCF incomplete : 0.438173E-06 -0.501849E-06 0.788403E-06 + Pulay + GGA : -0.125402E+00 0.123131E+00 0.148995E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : 0.141227E-02 0.149775E-01 0.533184E-01 + atom # 27 + Hellmann-Feynman : -0.315680E-01 0.337885E+00 0.179612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.252922E-03 0.458584E-03 0.123661E-02 + Hartree pot. SCF incomplete : 0.654287E-07 0.370530E-07 0.414353E-06 + Pulay + GGA : 0.327839E-01 -0.328312E+00 -0.161471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.146887E-02 0.100315E-01 0.193783E-01 + atom # 28 + Hellmann-Feynman : 0.176138E-06 -0.470409E+00 -0.147309E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919147E-11 -0.139268E-02 -0.272709E-02 + Hartree pot. SCF incomplete : 0.170149E-09 0.169560E-06 0.203286E-06 + Pulay + GGA : -0.499581E-06 0.461784E+00 0.147576E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : -0.323263E-06 -0.100167E-01 -0.542888E-04 + atom # 29 + Hellmann-Feynman : 0.379035E-01 0.157516E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207723E-03 -0.135134E-03 0.518297E-02 + Hartree pot. SCF incomplete : -0.348202E-06 -0.892327E-07 -0.118011E-06 + Pulay + GGA : -0.370720E-01 -0.148941E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.103888E-02 0.722344E-03 -0.143453E-02 + atom # 30 + Hellmann-Feynman : -0.715198E-01 0.135593E+00 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.794460E-05 -0.494933E-03 -0.158861E-02 + Hartree pot. SCF incomplete : 0.105187E-06 0.429918E-07 -0.114053E-06 + Pulay + GGA : 0.687110E-01 -0.130907E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.280070E-02 0.419069E-02 -0.642457E-01 + atom # 31 + Hellmann-Feynman : 0.101638E+00 -0.474423E-01 -0.715067E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214226E-04 0.145828E-04 0.861599E-04 + Hartree pot. SCF incomplete : 0.268477E-07 0.502408E-07 -0.400742E-06 + Pulay + GGA : -0.988391E-01 0.462255E-01 0.736092E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.277743E-02 -0.120212E-02 0.218821E-02 + atom # 32 + Hellmann-Feynman : 0.181956E-01 0.684073E-02 -0.250057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250307E-04 0.950835E-05 -0.144210E-02 + Hartree pot. SCF incomplete : 0.251506E-08 0.456170E-07 -0.387903E-06 + Pulay + GGA : -0.188728E-01 -0.744558E-02 0.219194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.702162E-03 -0.595295E-03 -0.323053E-01 + atom # 33 + Hellmann-Feynman : 0.413122E-03 0.706363E-01 -0.728785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514455E-05 -0.116904E-04 -0.187535E-03 + Hartree pot. SCF incomplete : 0.699357E-07 0.277154E-07 0.134562E-06 + Pulay + GGA : 0.160279E-02 -0.692040E-01 0.703673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.201083E-02 0.142065E-02 -0.252996E-01 + atom # 34 + Hellmann-Feynman : 0.888617E-01 -0.725384E-02 0.526990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124880E-04 0.154198E-04 -0.217765E-03 + Hartree pot. SCF incomplete : 0.234594E-07 0.879667E-07 -0.978825E-06 + Pulay + GGA : -0.871709E-01 0.771442E-02 -0.513665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.167836E-02 0.476080E-03 0.131065E-01 + atom # 35 + Hellmann-Feynman : 0.360856E-02 -0.197588E-01 0.417881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.686796E-05 -0.675513E-05 -0.656569E-04 + Hartree pot. SCF incomplete : -0.247544E-08 -0.459489E-07 0.182956E-06 + Pulay + GGA : -0.552842E-02 0.183288E-01 -0.402004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.191300E-02 -0.143683E-02 0.158116E-01 + atom # 36 + Hellmann-Feynman : -0.519678E-01 0.832128E-01 -0.452663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.986137E-05 -0.350536E-04 0.182417E-03 + Hartree pot. SCF incomplete : 0.211709E-08 -0.160082E-07 0.319613E-06 + Pulay + GGA : 0.507481E-01 -0.814245E-01 0.439369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.120984E-02 0.175324E-02 -0.131119E-01 + atom # 37 + Hellmann-Feynman : 0.866506E-01 -0.104243E+00 0.586669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481271E-04 0.376285E-04 0.209546E-03 + Hartree pot. SCF incomplete : -0.134020E-06 0.188386E-06 -0.374983E-06 + Pulay + GGA : -0.824807E-01 0.100110E+00 -0.569226E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.412158E-02 -0.409574E-02 0.176522E-01 + atom # 38 + Hellmann-Feynman : -0.191277E-01 0.609123E-01 -0.464691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111160E-04 -0.185467E-04 0.647364E-04 + Hartree pot. SCF incomplete : 0.565407E-07 -0.568748E-07 -0.196138E-06 + Pulay + GGA : 0.163027E-01 -0.594959E-01 0.445769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.281375E-02 0.139780E-02 -0.188571E-01 + atom # 39 + Hellmann-Feynman : -0.145428E+00 0.143912E+00 0.124626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247370E-04 -0.217008E-04 -0.142832E-03 + Hartree pot. SCF incomplete : -0.109276E-06 -0.135955E-06 0.246875E-06 + Pulay + GGA : 0.141999E+00 -0.140866E+00 -0.127047E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.340388E-02 0.302408E-02 -0.256334E-02 + atom # 40 + Hellmann-Feynman : 0.420275E-02 -0.105328E+00 -0.141794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119797E-03 -0.777497E-03 0.534383E-02 + Hartree pot. SCF incomplete : -0.201640E-07 0.147455E-06 0.244117E-06 + Pulay + GGA : -0.494951E-02 0.999360E-01 0.142496E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.626980E-03 -0.616890E-02 0.755446E-01 + atom # 41 + Hellmann-Feynman : 0.509977E-01 -0.128073E+00 0.316176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648172E-04 0.463061E-04 0.126338E-02 + Hartree pot. SCF incomplete : -0.505139E-07 0.299591E-07 0.278574E-06 + Pulay + GGA : -0.498392E-01 0.124093E+00 -0.282834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.109365E-02 -0.393362E-02 0.346055E-01 + atom # 42 + Hellmann-Feynman : 0.241266E-01 -0.529418E-01 -0.210582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.725670E-03 -0.603635E-03 -0.606198E-02 + Hartree pot. SCF incomplete : 0.111380E-07 -0.114754E-06 0.317080E-06 + Pulay + GGA : -0.248082E-01 0.555577E-01 0.211127E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.440523E-04 0.201209E-02 -0.611718E-03 + atom # 43 + Hellmann-Feynman : 0.324617E-01 0.251673E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311111E-05 0.219184E-03 0.518297E-02 + Hartree pot. SCF incomplete : -0.254426E-06 -0.257047E-06 -0.117367E-06 + Pulay + GGA : -0.313007E-01 -0.248808E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.116388E-02 0.505427E-03 -0.143516E-02 + atom # 44 + Hellmann-Feynman : 0.471235E-01 0.273014E-01 0.142814E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200202E-03 -0.156447E-03 -0.261965E-02 + Hartree pot. SCF incomplete : -0.753517E-07 -0.374371E-07 0.287311E-06 + Pulay + GGA : -0.454415E-01 -0.263304E-01 -0.143495E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.148179E-02 0.814513E-03 -0.707523E-01 + atom # 45 + Hellmann-Feynman : 0.973569E-02 0.111740E+00 -0.714908E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166264E-05 -0.253054E-04 0.861227E-04 + Hartree pot. SCF incomplete : 0.534727E-07 -0.123727E-08 -0.403367E-06 + Pulay + GGA : -0.938317E-02 -0.108720E+00 0.735934E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.354235E-03 0.299484E-02 0.218835E-02 + atom # 46 + Hellmann-Feynman : -0.262356E-01 -0.151259E-01 -0.165699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251507E-05 -0.151954E-05 -0.143479E-02 + Hartree pot. SCF incomplete : -0.269493E-08 -0.136369E-08 -0.435892E-06 + Pulay + GGA : 0.239884E-01 0.137878E-01 0.139148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224972E-02 -0.133961E-02 -0.279860E-01 + atom # 47 + Hellmann-Feynman : 0.370311E-01 0.213638E-01 -0.812862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236347E-04 -0.132075E-04 -0.154721E-03 + Hartree pot. SCF incomplete : -0.107862E-07 -0.781915E-08 0.137289E-06 + Pulay + GGA : -0.350830E-01 -0.202682E-01 0.784734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.192446E-02 0.108244E-02 -0.282828E-01 + atom # 48 + Hellmann-Feynman : 0.381424E-01 0.805997E-01 0.526995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.734439E-05 -0.188215E-04 -0.217813E-03 + Hartree pot. SCF incomplete : 0.784762E-07 -0.227838E-07 -0.988507E-06 + Pulay + GGA : -0.368990E-01 -0.793609E-01 -0.513670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.125084E-02 0.122002E-02 0.131062E-01 + atom # 49 + Hellmann-Feynman : -0.416119E-01 -0.240174E-01 0.418344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178155E-04 0.992670E-05 -0.503554E-04 + Hartree pot. SCF incomplete : 0.623455E-07 0.354630E-07 0.283753E-06 + Pulay + GGA : 0.381841E-01 0.220395E-01 -0.401775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.340989E-02 -0.196797E-02 0.165192E-01 + atom # 50 + Hellmann-Feynman : 0.148094E+00 0.855140E-01 -0.480133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.499584E-04 -0.286726E-04 0.185836E-03 + Hartree pot. SCF incomplete : -0.614513E-07 -0.404665E-07 0.281811E-06 + Pulay + GGA : -0.144803E+00 -0.836142E-01 0.465165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.324082E-02 0.187112E-02 -0.147819E-01 + atom # 51 + Hellmann-Feynman : -0.469784E-01 0.127201E+00 0.586680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887082E-05 -0.610546E-04 0.209501E-03 + Hartree pot. SCF incomplete : 0.939066E-07 -0.211828E-06 -0.371530E-06 + Pulay + GGA : 0.454582E-01 -0.121479E+00 -0.569240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.151124E-02 0.566140E-02 0.176492E-01 + atom # 52 + Hellmann-Feynman : 0.274489E-01 0.158478E-01 -0.412853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241565E-05 0.175695E-05 0.631815E-04 + Hartree pot. SCF incomplete : -0.755170E-07 -0.490235E-07 -0.148967E-06 + Pulay + GGA : -0.285290E-01 -0.164684E-01 0.394197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.107768E-02 -0.618896E-03 -0.185930E-01 + atom # 53 + Hellmann-Feynman : 0.353086E-01 0.203942E-01 0.182312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108317E-04 -0.667709E-05 -0.110692E-03 + Hartree pot. SCF incomplete : 0.143792E-06 0.824387E-07 -0.185174E-07 + Pulay + GGA : -0.337295E-01 -0.194749E-01 -0.179888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.156843E-02 0.912731E-03 0.231309E-02 + atom # 54 + Hellmann-Feynman : -0.889925E-01 0.561555E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649029E-03 0.554059E-03 0.534284E-02 + Hartree pot. SCF incomplete : 0.121670E-06 -0.881569E-07 0.244580E-06 + Pulay + GGA : 0.839387E-01 -0.541004E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.570274E-02 0.260907E-02 0.755537E-01 + atom # 55 + Hellmann-Feynman : 0.350564E-01 0.202541E-01 0.111520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126560E-04 -0.725142E-05 0.133219E-02 + Hartree pot. SCF incomplete : 0.168022E-07 0.794714E-08 0.683928E-06 + Pulay + GGA : -0.336382E-01 -0.194050E-01 -0.891886E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.140556E-02 0.841896E-03 0.236646E-01 + atom # 56 + Hellmann-Feynman : -0.322862E-01 -0.187928E-01 -0.166773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449874E-03 0.279455E-03 -0.595394E-02 + Hartree pot. SCF incomplete : 0.640656E-07 0.339194E-07 0.245335E-06 + Pulay + GGA : 0.294202E-01 0.171401E-01 0.168024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.241605E-02 -0.137320E-02 0.655568E-02 + atom # 57 + Hellmann-Feynman : 0.830372E-02 -0.103336E+00 0.200714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121958E-04 0.239784E-03 0.491230E-02 + Hartree pot. SCF incomplete : 0.214244E-06 -0.120902E-06 -0.333673E-06 + Pulay + GGA : -0.726735E-02 0.988584E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.102439E-02 -0.423792E-02 -0.443113E-02 + atom # 58 + Hellmann-Feynman : 0.816029E-01 -0.129530E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389542E-03 0.192989E-03 -0.158849E-02 + Hartree pot. SCF incomplete : 0.914092E-07 0.698665E-07 -0.111097E-06 + Pulay + GGA : -0.789517E-01 0.124756E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.226183E-02 -0.458138E-02 -0.642439E-01 + atom # 59 + Hellmann-Feynman : -0.105821E+00 -0.563728E-01 -0.100955E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494756E-04 0.177303E-04 0.817308E-04 + Hartree pot. SCF incomplete : -0.638023E-07 -0.281259E-07 -0.604783E-06 + Pulay + GGA : 0.104086E+00 0.555376E-01 0.127638E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.168509E-02 -0.817444E-03 0.274951E-02 + atom # 60 + Hellmann-Feynman : 0.150134E-01 0.123547E-01 -0.250064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417881E-05 -0.265217E-04 -0.144214E-02 + Hartree pot. SCF incomplete : 0.426086E-07 -0.209390E-07 -0.392559E-06 + Pulay + GGA : -0.158391E-01 -0.127017E-01 0.219200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.829832E-03 -0.373580E-03 -0.323059E-01 + atom # 61 + Hellmann-Feynman : 0.613945E-01 -0.349979E-01 -0.728804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130242E-04 0.197984E-05 -0.187478E-03 + Hartree pot. SCF incomplete : 0.579051E-07 0.472663E-07 0.131996E-06 + Pulay + GGA : -0.591209E-01 0.359837E-01 0.703690E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.226055E-02 0.987881E-03 -0.253005E-01 + atom # 62 + Hellmann-Feynman : -0.121393E+00 -0.110567E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520965E-04 0.104939E-04 -0.192385E-03 + Hartree pot. SCF incomplete : 0.918326E-08 -0.275237E-07 -0.978046E-06 + Pulay + GGA : 0.118294E+00 0.108060E-01 -0.483440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.304656E-02 -0.240268E-03 0.134049E-01 + atom # 63 + Hellmann-Feynman : -0.153002E-01 0.130371E-01 0.417892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203924E-05 0.876089E-05 -0.656603E-04 + Hartree pot. SCF incomplete : -0.391195E-07 0.171769E-07 0.183453E-06 + Pulay + GGA : 0.131025E-01 -0.139831E-01 -0.402014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.219977E-02 -0.937254E-03 0.158119E-01 + atom # 64 + Hellmann-Feynman : 0.460620E-01 -0.866361E-01 -0.452671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255528E-04 0.262653E-04 0.182465E-03 + Hartree pot. SCF incomplete : -0.204876E-07 0.114218E-07 0.316388E-06 + Pulay + GGA : -0.451234E-01 0.846855E-01 0.439376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.913055E-03 -0.192436E-02 -0.131121E-01 + atom # 65 + Hellmann-Feynman : 0.841566E-01 0.505505E-01 0.775755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430348E-05 -0.600546E-04 0.153522E-03 + Hartree pot. SCF incomplete : 0.177704E-07 0.100217E-07 -0.145495E-06 + Pulay + GGA : -0.814058E-01 -0.490170E-01 -0.755971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.274648E-02 0.147341E-02 0.199380E-01 + atom # 66 + Hellmann-Feynman : 0.432112E-01 -0.470356E-01 -0.464699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108314E-04 0.195095E-04 0.647718E-04 + Hartree pot. SCF incomplete : -0.279442E-07 0.754403E-07 -0.195901E-06 + Pulay + GGA : -0.433959E-01 0.438811E-01 0.445776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.195618E-03 -0.313487E-02 -0.188585E-01 + atom # 67 + Hellmann-Feynman : 0.518964E-01 -0.197917E+00 0.124606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.614650E-05 0.315311E-04 -0.142742E-03 + Hartree pot. SCF incomplete : -0.166227E-06 -0.250022E-07 0.251478E-06 + Pulay + GGA : -0.509784E-01 0.193436E+00 -0.127033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.911672E-03 -0.444953E-02 -0.256937E-02 + atom # 68 + Hellmann-Feynman : -0.294955E-01 0.159895E+00 -0.148487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.692576E-03 0.350272E-02 0.220734E-02 + Hartree pot. SCF incomplete : -0.218073E-06 0.628531E-06 0.787163E-06 + Pulay + GGA : 0.438004E-01 -0.169520E+00 0.149000E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.136121E-01 -0.612146E-02 0.534798E-01 + atom # 69 + Hellmann-Feynman : -0.853890E-01 0.108158E+00 0.316186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765587E-05 -0.794325E-04 0.126325E-02 + Hartree pot. SCF incomplete : 0.178784E-08 -0.578981E-07 0.276771E-06 + Pulay + GGA : 0.824848E-01 -0.105102E+00 -0.282845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.289651E-02 0.297650E-02 0.346046E-01 + atom # 70 + Hellmann-Feynman : -0.336530E-01 0.470978E-01 -0.210580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176763E-03 0.954690E-03 -0.606807E-02 + Hartree pot. SCF incomplete : -0.945862E-07 0.629185E-07 0.319227E-06 + Pulay + GGA : 0.355733E-01 -0.489883E-01 0.211126E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.174338E-02 -0.935749E-03 -0.608091E-03 + atom # 71 + Hellmann-Feynman : 0.128010E+00 -0.737336E-01 0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592495E-04 -0.531710E-04 0.474534E-02 + Hartree pot. SCF incomplete : -0.271149E-07 0.127088E-07 -0.412958E-06 + Pulay + GGA : -0.125313E+00 0.721730E-01 -0.199550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.275621E-02 -0.161378E-02 -0.391062E-02 + atom # 72 + Hellmann-Feynman : 0.171042E-01 -0.972590E-02 0.145436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400424E-03 0.190185E-03 -0.107546E-02 + Hartree pot. SCF incomplete : -0.225956E-07 0.120164E-07 0.141745E-07 + Pulay + GGA : -0.153872E-01 0.873277E-02 -0.146007E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.131649E-02 -0.802938E-03 -0.581578E-01 + atom # 73 + Hellmann-Feynman : 0.136273E+00 -0.787004E-01 0.230648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438154E-04 0.255336E-04 0.584982E-04 + Hartree pot. SCF incomplete : -0.205282E-06 0.119241E-06 -0.895793E-06 + Pulay + GGA : -0.133188E+00 0.769101E-01 -0.232259E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.304079E-02 -0.176457E-02 -0.103497E-03 + atom # 74 + Hellmann-Feynman : 0.445634E-01 -0.297549E-01 -0.178553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112337E-04 -0.221601E-04 -0.146308E-02 + Hartree pot. SCF incomplete : 0.381623E-07 -0.112644E-06 -0.736388E-06 + Pulay + GGA : -0.415889E-01 0.278506E-01 0.149073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.298581E-02 -0.192662E-02 -0.309444E-01 + atom # 75 + Hellmann-Feynman : -0.221634E-01 0.127789E-01 -0.687782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262199E-04 -0.147302E-04 -0.208013E-03 + Hartree pot. SCF incomplete : 0.130787E-06 -0.753661E-07 0.280587E-06 + Pulay + GGA : 0.218229E-01 -0.126118E-01 0.664695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : -0.314073E-03 0.152313E-03 -0.232945E-01 + atom # 76 + Hellmann-Feynman : 0.387223E-01 -0.223789E-01 0.531401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298761E-04 0.169727E-04 -0.220215E-03 + Hartree pot. SCF incomplete : -0.802889E-07 0.454728E-07 -0.101975E-05 + Pulay + GGA : -0.377892E-01 0.218416E-01 -0.519022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.903158E-03 -0.520348E-03 0.121572E-01 + atom # 77 + Hellmann-Feynman : -0.229860E-01 -0.686904E-02 0.435557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516658E-06 0.130065E-04 -0.614241E-04 + Hartree pot. SCF incomplete : -0.714715E-07 0.137013E-06 0.150681E-06 + Pulay + GGA : 0.233193E-01 0.762455E-02 -0.418237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.332748E-03 0.768655E-03 0.172583E-01 + atom # 78 + Hellmann-Feynman : -0.490747E-01 0.283426E-01 -0.509209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817654E-05 -0.443491E-05 0.186008E-03 + Hartree pot. SCF incomplete : -0.366011E-07 0.228525E-07 0.576015E-06 + Pulay + GGA : 0.488574E-01 -0.282166E-01 0.496179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.209147E-03 0.121592E-03 -0.128438E-01 + atom # 79 + Hellmann-Feynman : 0.135114E+00 -0.779856E-01 0.632629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.822739E-04 0.471850E-04 0.194967E-03 + Hartree pot. SCF incomplete : -0.291317E-06 0.169079E-06 -0.523490E-08 + Pulay + GGA : -0.130585E+00 0.753996E-01 -0.609291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.444668E-02 -0.253867E-02 0.235330E-01 + atom # 80 + Hellmann-Feynman : -0.164779E-01 0.660259E-01 -0.504174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232986E-05 -0.522040E-05 0.651648E-04 + Hartree pot. SCF incomplete : -0.785026E-08 0.677303E-08 -0.431230E-06 + Pulay + GGA : 0.163738E-01 -0.632894E-01 0.482783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.101792E-03 0.273134E-02 -0.213264E-01 + atom # 81 + Hellmann-Feynman : -0.104494E+00 0.603389E-01 0.512016E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213333E-04 -0.126556E-04 -0.136227E-03 + Hartree pot. SCF incomplete : -0.239500E-07 0.129755E-07 0.322118E-06 + Pulay + GGA : 0.102055E+00 -0.589224E-01 -0.542997E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.241800E-02 0.140385E-02 -0.323396E-02 + atom # 82 + Hellmann-Feynman : -0.328601E+01 0.189683E+01 -0.828172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294853E-01 -0.169744E-01 0.510394E-01 + Hartree pot. SCF incomplete : -0.419619E-06 0.241787E-06 -0.478223E-06 + Pulay + GGA : 0.438136E+01 -0.252933E+01 0.696654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.112484E+01 -0.649474E+00 -0.126414E+01 + atom # 83 + Hellmann-Feynman : 0.276866E+00 -0.196304E+00 0.179587E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523291E-03 -0.980739E-05 0.123589E-02 + Hartree pot. SCF incomplete : 0.624300E-07 0.370874E-07 0.416892E-06 + Pulay + GGA : -0.268000E+00 0.192633E+00 -0.161447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.938911E-02 -0.368076E-02 0.193759E-01 + atom # 84 + Hellmann-Feynman : -0.407252E+00 0.235018E+00 -0.147317E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119419E-02 0.701847E-03 -0.275575E-02 + Hartree pot. SCF incomplete : 0.149513E-06 -0.870543E-07 0.204237E-06 + Pulay + GGA : 0.399719E+00 -0.230662E+00 0.147592E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.872657E-02 0.505788E-02 -0.769655E-05 + atom # 85 + Hellmann-Feynman : 0.106711E+00 0.617867E-01 0.190679E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195652E-03 -0.131687E-03 0.496445E-02 + Hartree pot. SCF incomplete : 0.879697E-07 0.498937E-07 -0.260564E-06 + Pulay + GGA : -0.101717E+00 -0.589057E-01 -0.191838E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.479870E-02 0.274936E-02 -0.662219E-02 + atom # 86 + Hellmann-Feynman : 0.122334E+00 -0.147525E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396717E-03 -0.865594E-04 -0.149129E-02 + Hartree pot. SCF incomplete : 0.106830E-08 0.116997E-06 0.389885E-06 + Pulay + GGA : -0.117667E+00 0.143689E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.427018E-02 -0.470039E-03 -0.620419E-01 + atom # 87 + Hellmann-Feynman : -0.708799E-01 -0.409184E-01 0.335560E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272800E-04 0.160509E-04 0.668048E-04 + Hartree pot. SCF incomplete : -0.155422E-08 0.305578E-08 -0.626786E-06 + Pulay + GGA : 0.699360E-01 0.403656E-01 -0.291134E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.916638E-03 -0.536782E-03 0.450882E-02 + atom # 88 + Hellmann-Feynman : 0.480581E-01 -0.236986E-01 -0.178582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246611E-04 0.120666E-05 -0.146313E-02 + Hartree pot. SCF incomplete : 0.114265E-06 0.205298E-07 -0.735803E-06 + Pulay + GGA : -0.449581E-01 0.220118E-01 0.149100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.312470E-02 -0.168557E-02 -0.309452E-01 + atom # 89 + Hellmann-Feynman : 0.460240E-01 -0.369860E-01 -0.682217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287649E-05 0.177747E-04 -0.216273E-03 + Hartree pot. SCF incomplete : 0.952302E-07 0.609187E-07 0.138340E-06 + Pulay + GGA : -0.442238E-01 0.362666E-01 0.659653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.180318E-02 -0.701573E-03 -0.227794E-01 + atom # 90 + Hellmann-Feynman : -0.137387E+00 -0.793350E-01 0.517401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.326555E-04 0.186069E-04 -0.209067E-03 + Hartree pot. SCF incomplete : 0.543640E-07 0.320832E-07 -0.953007E-06 + Pulay + GGA : 0.133705E+00 0.772101E-01 -0.502451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.364938E-02 -0.210625E-02 0.147403E-01 + atom # 91 + Hellmann-Feynman : -0.551087E-02 0.233454E-01 0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118290E-04 -0.663554E-05 -0.614176E-04 + Hartree pot. SCF incomplete : -0.156238E-06 -0.184522E-08 0.150980E-06 + Pulay + GGA : 0.502460E-02 -0.240112E-01 -0.418231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.498260E-03 -0.672453E-03 0.172582E-01 + atom # 92 + Hellmann-Feynman : -0.274689E-01 -0.938182E-01 -0.478743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159299E-04 0.306717E-04 0.169089E-03 + Hartree pot. SCF incomplete : -0.524620E-07 0.701322E-07 0.281813E-06 + Pulay + GGA : 0.263656E-01 0.920756E-01 0.465790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.111934E-02 -0.171190E-02 -0.127836E-01 + atom # 93 + Hellmann-Feynman : -0.219285E-02 -0.124722E-02 0.827717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107397E-04 0.578747E-05 0.105383E-03 + Hartree pot. SCF incomplete : 0.664804E-07 0.370024E-07 -0.759950E-07 + Pulay + GGA : 0.306646E-02 0.177935E-02 -0.802832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.884422E-03 0.537953E-03 0.249901E-01 + atom # 94 + Hellmann-Feynman : -0.654090E-01 -0.187695E-01 -0.504176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.607552E-05 0.118186E-05 0.651138E-04 + Hartree pot. SCF incomplete : -0.119723E-07 -0.759416E-10 -0.429966E-06 + Pulay + GGA : 0.629882E-01 0.174925E-01 0.482784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.241476E-02 -0.127582E-02 -0.213264E-01 + atom # 95 + Hellmann-Feynman : -0.123467E-01 -0.379547E-01 0.129027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281570E-05 0.240215E-04 -0.134227E-03 + Hartree pot. SCF incomplete : 0.555457E-08 0.111374E-07 0.156094E-06 + Pulay + GGA : 0.118225E-01 0.376729E-01 -0.131925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.521473E-03 -0.257756E-03 -0.303170E-02 + atom # 96 + Hellmann-Feynman : -0.952334E+00 -0.549775E+00 -0.133347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.526280E-02 -0.300960E-02 0.405780E-03 + Hartree pot. SCF incomplete : -0.341010E-06 -0.197567E-06 0.875546E-06 + Pulay + GGA : 0.920346E+00 0.531372E+00 0.134873E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : -0.372511E-01 -0.214123E-01 0.152912E+00 + atom # 97 + Hellmann-Feynman : 0.308444E+00 -0.141633E+00 0.179593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270189E-03 -0.448524E-03 0.123685E-02 + Hartree pot. SCF incomplete : 0.231169E-08 -0.724360E-07 0.414094E-06 + Pulay + GGA : -0.300795E+00 0.135854E+00 -0.161454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.791943E-02 -0.622732E-02 0.193763E-01 + atom # 98 + Hellmann-Feynman : -0.198650E+00 -0.544949E-01 -0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159031E-02 -0.187171E-02 -0.614499E-02 + Hartree pot. SCF incomplete : -0.213250E-07 0.924793E-07 0.366123E-06 + Pulay + GGA : 0.187760E+00 0.516219E-01 0.189005E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.124807E-01 -0.474467E-02 0.915761E-02 + atom # 99 + Hellmann-Feynman : 0.854814E-01 0.590777E-01 0.200713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218032E-03 -0.158843E-03 0.491233E-02 + Hartree pot. SCF incomplete : -0.578677E-08 0.239054E-06 -0.337692E-06 + Pulay + GGA : -0.821243E-01 -0.559464E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.313901E-02 0.297264E-02 -0.443049E-02 + atom # 100 + Hellmann-Feynman : 0.483127E-01 0.113474E+00 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237883E-03 -0.361318E-03 -0.149129E-02 + Hartree pot. SCF incomplete : 0.102177E-06 -0.599853E-07 0.395594E-06 + Pulay + GGA : -0.463107E-01 -0.109239E+00 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.176415E-02 0.387334E-02 -0.620424E-01 + atom # 101 + Hellmann-Feynman : 0.101717E+00 -0.634655E-01 -0.100963E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398331E-04 0.343989E-04 0.817515E-04 + Hartree pot. SCF incomplete : 0.588271E-07 -0.415719E-07 -0.602558E-06 + Pulay + GGA : -0.100134E+00 0.623684E-01 0.127657E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.154267E-02 -0.106273E-02 0.275054E-02 + atom # 102 + Hellmann-Feynman : 0.348594E-02 0.534683E-01 -0.178592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134465E-04 0.206989E-04 -0.146310E-02 + Hartree pot. SCF incomplete : 0.758292E-07 0.831324E-07 -0.734500E-06 + Pulay + GGA : -0.336041E-02 -0.500039E-01 0.149111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.139049E-03 0.348516E-02 -0.309451E-01 + atom # 103 + Hellmann-Feynman : -0.900202E-02 0.583056E-01 -0.682220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165039E-04 -0.577603E-05 -0.216307E-03 + Hartree pot. SCF incomplete : 0.101587E-06 0.507368E-07 0.140380E-06 + Pulay + GGA : 0.930403E-02 -0.564304E-01 0.659657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.318618E-03 0.186945E-02 -0.227789E-01 + atom # 104 + Hellmann-Feynman : 0.702600E-01 -0.996063E-01 0.497035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353154E-04 0.395260E-04 -0.192358E-03 + Hartree pot. SCF incomplete : 0.191678E-07 0.220682E-07 -0.978945E-06 + Pulay + GGA : -0.684926E-01 0.970502E-01 -0.483437E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.173206E-02 -0.251655E-02 0.134049E-01 + atom # 105 + Hellmann-Feynman : 0.174564E-01 -0.164610E-01 0.435549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112990E-04 -0.760269E-05 -0.614186E-04 + Hartree pot. SCF incomplete : -0.855149E-07 -0.129727E-06 0.151259E-06 + Pulay + GGA : -0.182768E-01 0.163723E-01 -0.418230E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.831718E-03 -0.964378E-04 0.172577E-01 + atom # 106 + Hellmann-Feynman : -0.949840E-01 0.231031E-01 -0.478712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184420E-04 -0.288590E-04 0.169029E-03 + Hartree pot. SCF incomplete : 0.337462E-07 -0.857048E-07 0.277764E-06 + Pulay + GGA : 0.929232E-01 -0.231876E-01 0.465761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.204236E-02 -0.113447E-03 -0.127814E-01 + atom # 107 + Hellmann-Feynman : -0.858402E-01 0.476197E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.536946E-04 0.256601E-04 0.153464E-03 + Hartree pot. SCF incomplete : -0.148050E-07 0.111261E-07 -0.145326E-06 + Pulay + GGA : 0.831614E-01 -0.459629E-01 -0.755985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.262506E-02 0.168243E-02 0.199397E-01 + atom # 108 + Hellmann-Feynman : -0.489477E-01 -0.472853E-01 -0.504180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371940E-05 0.520152E-05 0.651162E-04 + Hartree pot. SCF incomplete : -0.839023E-08 -0.339986E-08 -0.431701E-06 + Pulay + GGA : 0.466304E-01 0.458271E-01 0.482790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.231360E-02 -0.145300E-02 -0.213256E-01 + atom # 109 + Hellmann-Feynman : -0.390457E-01 0.828721E-02 0.129029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225723E-04 -0.101874E-04 -0.134166E-03 + Hartree pot. SCF incomplete : 0.939199E-08 -0.533235E-08 0.153200E-06 + Pulay + GGA : 0.385324E-01 -0.858826E-02 -0.131926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.490742E-03 -0.311245E-03 -0.303106E-02 + atom # 110 + Hellmann-Feynman : -0.124187E+00 -0.105788E+00 -0.148484E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262601E-02 -0.236481E-02 0.218308E-02 + Hartree pot. SCF incomplete : -0.438056E-06 -0.502074E-06 0.788385E-06 + Pulay + GGA : 0.125401E+00 0.123131E+00 0.148995E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : -0.141258E-02 0.149775E-01 0.533184E-01 + atom # 111 + Hellmann-Feynman : 0.315682E-01 0.337885E+00 0.179612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.252922E-03 0.458584E-03 0.123661E-02 + Hartree pot. SCF incomplete : -0.653972E-07 0.369548E-07 0.413952E-06 + Pulay + GGA : -0.327842E-01 -0.328312E+00 -0.161471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.146897E-02 0.100315E-01 0.193783E-01 + atom # 112 + Hellmann-Feynman : -0.146335E+00 -0.145062E+00 -0.187471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243433E-02 -0.416021E-03 -0.617431E-02 + Hartree pot. SCF incomplete : 0.713703E-07 -0.736678E-07 0.367105E-06 + Pulay + GGA : 0.138399E+00 0.137076E+00 0.189005E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.103699E-01 -0.840276E-02 0.916323E-02 + atom # 113 + Hellmann-Feynman : 0.338718E-06 0.161223E+00 0.186802E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314363E-11 -0.348277E-03 0.533370E-02 + Hartree pot. SCF incomplete : 0.764653E-10 0.383334E-07 -0.132019E-06 + Pulay + GGA : -0.107717E-05 -0.154962E+00 -0.187951E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.738380E-06 0.591325E-02 -0.615386E-02 + atom # 114 + Hellmann-Feynman : 0.715204E-01 0.135593E+00 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.794462E-05 -0.494933E-03 -0.158861E-02 + Hartree pot. SCF incomplete : -0.105353E-06 0.429995E-07 -0.114012E-06 + Pulay + GGA : -0.687122E-01 -0.130907E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.280010E-02 0.419078E-02 -0.642457E-01 + atom # 115 + Hellmann-Feynman : 0.350754E-06 0.486498E-01 -0.428046E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.377133E-11 -0.301487E-04 0.957025E-04 + Hartree pot. SCF incomplete : 0.384217E-10 -0.126004E-06 -0.511933E-06 + Pulay + GGA : -0.135545E-05 -0.469492E-01 0.445943E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.100466E-05 0.167038E-02 0.188490E-02 + atom # 116 + Hellmann-Feynman : 0.277775E-06 0.670710E-01 -0.267220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132531E-10 0.949351E-05 -0.146400E-02 + Hartree pot. SCF incomplete : -0.199496E-09 0.213806E-06 -0.392546E-06 + Pulay + GGA : -0.798273E-06 -0.650743E-01 0.234992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.520684E-06 0.200634E-02 -0.336927E-01 + atom # 117 + Hellmann-Feynman : -0.412510E-03 0.706363E-01 -0.728785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514454E-05 -0.116904E-04 -0.187535E-03 + Hartree pot. SCF incomplete : -0.699568E-07 0.276041E-07 0.134653E-06 + Pulay + GGA : -0.160402E-02 -0.692039E-01 0.703673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.201145E-02 0.142075E-02 -0.252996E-01 + atom # 118 + Hellmann-Feynman : 0.348581E-06 0.952016E-01 0.561261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.925150E-11 -0.529803E-04 -0.208765E-03 + Hartree pot. SCF incomplete : 0.128209E-09 -0.165309E-06 -0.126457E-05 + Pulay + GGA : -0.169438E-05 -0.938424E-01 -0.548336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.134568E-05 0.130605E-02 0.127155E-01 + atom # 119 + Hellmann-Feynman : 0.274158E-06 -0.400980E-01 0.423397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374808E-11 0.295017E-05 -0.678808E-04 + Hartree pot. SCF incomplete : -0.536918E-10 -0.130471E-06 0.239031E-06 + Pulay + GGA : -0.888633E-06 0.386334E-01 -0.404837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.614525E-06 -0.146181E-02 0.184923E-01 + atom # 120 + Hellmann-Feynman : 0.519685E-01 0.832128E-01 -0.452663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.986139E-05 -0.350536E-04 0.182417E-03 + Hartree pot. SCF incomplete : -0.215584E-08 -0.163623E-07 0.319469E-06 + Pulay + GGA : -0.507493E-01 -0.814244E-01 0.439369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.120925E-02 0.175334E-02 -0.131119E-01 + atom # 121 + Hellmann-Feynman : 0.354419E-06 -0.483781E-01 0.685100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240781E-11 0.268344E-05 0.198488E-03 + Hartree pot. SCF incomplete : -0.116203E-09 -0.882242E-07 -0.357491E-06 + Pulay + GGA : -0.982436E-06 0.470142E-01 -0.669896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.628136E-06 -0.136136E-02 0.154027E-01 + atom # 122 + Hellmann-Feynman : 0.277908E-06 0.383806E-01 -0.470870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141063E-10 -0.110621E-05 0.422169E-04 + Hartree pot. SCF incomplete : 0.235589E-10 0.381988E-07 -0.171812E-06 + Pulay + GGA : -0.484379E-06 -0.379050E-01 0.451294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.206461E-06 0.474600E-03 -0.195335E-01 + atom # 123 + Hellmann-Feynman : 0.145429E+00 0.143912E+00 0.124626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247371E-04 -0.217008E-04 -0.142832E-03 + Hartree pot. SCF incomplete : 0.109250E-06 -0.135966E-06 0.246792E-06 + Pulay + GGA : -0.142001E+00 -0.140866E+00 -0.127047E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.340327E-02 0.302417E-02 -0.256336E-02 + atom # 124 + Hellmann-Feynman : 0.358727E-06 0.308246E-01 -0.141745E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137170E-10 -0.506785E-03 0.504961E-02 + Hartree pot. SCF incomplete : -0.593283E-10 0.541930E-07 0.354300E-06 + Pulay + GGA : -0.735007E-06 -0.282187E-01 0.142435E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.376354E-06 0.209919E-02 0.740606E-01 + atom # 125 + Hellmann-Feynman : 0.279601E-06 0.567922E-01 0.373577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907729E-11 -0.725482E-04 0.146302E-02 + Hartree pot. SCF incomplete : 0.153934E-09 0.556677E-07 0.500433E-06 + Pulay + GGA : -0.133183E-05 -0.528076E-01 -0.346672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.105207E-05 0.391215E-02 0.283682E-01 + atom # 126 + Hellmann-Feynman : -0.241260E-01 -0.529418E-01 -0.210582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725670E-03 -0.603635E-03 -0.606198E-02 + Hartree pot. SCF incomplete : -0.114452E-07 -0.114944E-06 0.316927E-06 + Pulay + GGA : 0.248070E-01 0.555577E-01 0.211127E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.446686E-04 0.201216E-02 -0.611731E-03 + atom # 127 + Hellmann-Feynman : -0.531384E-01 -0.305302E-01 0.192835E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.310716E-04 -0.366940E-04 0.542059E-02 + Hartree pot. SCF incomplete : 0.170497E-06 0.103600E-06 0.509199E-07 + Pulay + GGA : 0.524838E-01 0.301489E-01 -0.193627E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : -0.685535E-03 -0.417905E-03 -0.250453E-02 + atom # 128 + Hellmann-Feynman : -0.513730E-06 0.211263E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230577E-10 -0.132442E-03 -0.299716E-02 + Hartree pot. SCF incomplete : 0.478988E-10 0.469598E-06 0.190184E-06 + Pulay + GGA : 0.975860E-06 -0.205095E+00 -0.142354E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.462155E-06 0.603619E-02 -0.731295E-01 + atom # 129 + Hellmann-Feynman : -0.190040E+00 -0.109716E+00 -0.617958E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.561237E-04 0.326863E-04 0.771789E-04 + Hartree pot. SCF incomplete : 0.123591E-06 0.707862E-07 -0.651637E-06 + Pulay + GGA : 0.185222E+00 0.106925E+00 0.627024E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.476178E-02 -0.275733E-02 0.983161E-03 + atom # 130 + Hellmann-Feynman : 0.480116E-01 0.104527E-01 -0.131756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.788464E-05 -0.548360E-05 -0.147427E-02 + Hartree pot. SCF incomplete : 0.175056E-07 -0.400236E-07 -0.220133E-06 + Pulay + GGA : -0.453769E-01 -0.994704E-02 0.105774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.264259E-02 0.500124E-03 -0.274571E-01 + atom # 131 + Hellmann-Feynman : -0.508935E-06 -0.851942E-01 -0.763432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.636304E-11 0.358824E-04 -0.181133E-03 + Hartree pot. SCF incomplete : 0.295314E-10 0.253327E-06 0.395884E-07 + Pulay + GGA : 0.980613E-06 0.832509E-01 0.738298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.471702E-06 -0.190723E-02 -0.253154E-01 + atom # 132 + Hellmann-Feynman : -0.767220E-01 -0.442835E-01 0.531345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136295E-04 0.759431E-05 -0.224478E-03 + Hartree pot. SCF incomplete : -0.159474E-06 -0.951652E-07 -0.111438E-05 + Pulay + GGA : 0.747847E-01 0.431666E-01 -0.518951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.192386E-02 -0.110941E-02 0.121684E-01 + atom # 133 + Hellmann-Feynman : 0.870467E-02 0.133025E-01 0.443162E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.304941E-05 -0.633090E-05 -0.591334E-04 + Hartree pot. SCF incomplete : -0.366706E-07 0.883508E-07 0.270873E-06 + Pulay + GGA : -0.775337E-02 -0.125138E-01 -0.424873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.954309E-03 0.782465E-03 0.182295E-01 + atom # 134 + Hellmann-Feynman : -0.498808E-06 -0.159526E+00 -0.452181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181836E-11 0.777280E-04 0.183615E-03 + Hartree pot. SCF incomplete : 0.896140E-10 0.665285E-07 0.632005E-06 + Pulay + GGA : 0.974131E-06 0.155364E+00 0.441293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.475411E-06 -0.408448E-02 -0.107036E-01 + atom # 135 + Hellmann-Feynman : -0.244790E-01 -0.140959E-01 0.676486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487601E-04 -0.284872E-04 0.193749E-03 + Hartree pot. SCF incomplete : 0.177679E-07 0.133492E-07 -0.108484E-07 + Pulay + GGA : 0.250857E-01 0.144733E-01 -0.649781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.557968E-03 0.348963E-03 0.268980E-01 + atom # 136 + Hellmann-Feynman : -0.498006E-01 0.463294E-01 -0.498210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315993E-04 0.615503E-05 0.711373E-04 + Hartree pot. SCF incomplete : 0.930828E-07 -0.535294E-07 -0.368167E-06 + Pulay + GGA : 0.493272E-01 -0.456837E-01 0.477832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.441682E-03 0.651832E-03 -0.203078E-01 + atom # 137 + Hellmann-Feynman : -0.493116E-06 -0.215549E+00 0.182995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.329141E-11 0.965785E-04 -0.163696E-03 + Hartree pot. SCF incomplete : 0.128178E-09 0.165679E-06 0.206590E-06 + Pulay + GGA : 0.950269E-06 0.211690E+00 -0.180281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.457278E-06 -0.376229E-02 0.255020E-02 + atom # 138 + Hellmann-Feynman : 0.449110E-01 0.258253E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211438E-03 0.165884E-03 0.560986E-02 + Hartree pot. SCF incomplete : 0.189924E-06 0.109773E-06 0.178674E-06 + Pulay + GGA : -0.432812E-01 -0.248764E-01 0.144304E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.184136E-02 0.111485E-02 0.688041E-01 + atom # 139 + Hellmann-Feynman : 0.389686E-01 -0.119516E+00 0.219020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801649E-05 -0.525789E-04 0.141918E-02 + Hartree pot. SCF incomplete : -0.910786E-07 -0.104068E-06 0.508326E-06 + Pulay + GGA : -0.366151E-01 0.114577E+00 -0.190187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.236143E-02 -0.499225E-02 0.302536E-01 + atom # 140 + Hellmann-Feynman : -0.491991E-06 -0.787866E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131881E-10 -0.580620E-04 -0.557897E-02 + Hartree pot. SCF incomplete : 0.101299E-09 -0.123917E-07 0.193028E-06 + Pulay + GGA : 0.974277E-06 0.763694E-01 0.187725E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.482373E-06 -0.247529E-02 -0.321910E-03 + atom # 141 + Hellmann-Feynman : 0.139510E+00 -0.803640E-01 0.186805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285418E-03 0.145874E-03 0.533354E-02 + Hartree pot. SCF incomplete : 0.350094E-07 -0.216614E-07 -0.132612E-06 + Pulay + GGA : -0.134085E+00 0.772301E-01 -0.187954E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.513953E-02 -0.298803E-02 -0.615194E-02 + atom # 142 + Hellmann-Feynman : 0.182868E+00 -0.105428E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.794417E-04 0.484176E-05 -0.299727E-02 + Hartree pot. SCF incomplete : 0.401893E-06 -0.231352E-06 0.193665E-06 + Pulay + GGA : -0.177528E+00 0.102343E+00 -0.142353E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.526141E-02 -0.308059E-02 -0.731334E-01 + atom # 143 + Hellmann-Feynman : 0.421582E-01 -0.243458E-01 -0.428100E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264045E-04 0.155673E-04 0.957047E-04 + Hartree pot. SCF incomplete : -0.110689E-06 0.666509E-07 -0.515614E-06 + Pulay + GGA : -0.406782E-01 0.234826E-01 0.446004E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.145348E-02 -0.847585E-03 0.188558E-02 + atom # 144 + Hellmann-Feynman : 0.330509E-01 0.363798E-01 -0.131763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.742735E-06 0.951849E-05 -0.147429E-02 + Hartree pot. SCF incomplete : -0.270601E-07 0.336570E-07 -0.220568E-06 + Pulay + GGA : -0.312587E-01 -0.344140E-01 0.105780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.179142E-02 0.197537E-02 -0.274574E-01 + atom # 145 + Hellmann-Feynman : -0.737528E-01 0.425816E-01 -0.763435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307880E-04 -0.173268E-04 -0.181114E-03 + Hartree pot. SCF incomplete : 0.218685E-06 -0.126278E-06 0.366148E-07 + Pulay + GGA : 0.720961E-01 -0.416542E-01 0.738302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : -0.162579E-02 0.909982E-03 -0.253146E-01 + atom # 146 + Hellmann-Feynman : 0.824474E-01 -0.476186E-01 0.561271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456887E-04 0.260680E-04 -0.208724E-03 + Hartree pot. SCF incomplete : -0.151194E-06 0.883349E-07 -0.127181E-05 + Pulay + GGA : -0.812724E-01 0.469412E-01 -0.548345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.112919E-02 -0.651230E-03 0.127160E-01 + atom # 147 + Hellmann-Feynman : 0.158621E-01 0.900880E-03 0.443163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363732E-05 0.530294E-05 -0.591585E-04 + Hartree pot. SCF incomplete : 0.570715E-07 -0.810058E-07 0.266204E-06 + Pulay + GGA : -0.147036E-01 -0.470516E-03 -0.424875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.115491E-02 0.435586E-03 0.182296E-01 + atom # 148 + Hellmann-Feynman : -0.138134E+00 0.797566E-01 -0.452172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672455E-04 -0.386285E-04 0.183573E-03 + Hartree pot. SCF incomplete : 0.608454E-07 -0.373837E-07 0.633341E-06 + Pulay + GGA : 0.134531E+00 -0.776763E-01 0.441284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.353648E-02 0.204166E-02 -0.107037E-01 + atom # 149 + Hellmann-Feynman : -0.419141E-01 0.242178E-01 0.685118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269470E-05 -0.202814E-05 0.198433E-03 + Hartree pot. SCF incomplete : -0.744223E-07 0.468190E-07 -0.360597E-06 + Pulay + GGA : 0.407092E-01 -0.234936E-01 -0.669917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.120237E-02 0.722287E-03 0.153996E-01 + atom # 150 + Hellmann-Feynman : 0.152322E-01 -0.663076E-01 -0.498214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207541E-04 0.248588E-04 0.711459E-04 + Hartree pot. SCF incomplete : 0.928880E-08 0.932846E-07 -0.360970E-06 + Pulay + GGA : -0.149112E-01 0.655762E-01 0.477836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.341785E-03 -0.706431E-03 -0.203070E-01 + atom # 151 + Hellmann-Feynman : -0.186652E+00 0.107776E+00 0.182992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839995E-04 -0.489142E-04 -0.163680E-03 + Hartree pot. SCF incomplete : 0.142872E-06 -0.746767E-07 0.221211E-06 + Pulay + GGA : 0.183305E+00 -0.105835E+00 -0.180282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.326272E-02 0.189282E-02 0.254714E-02 + atom # 152 + Hellmann-Feynman : 0.268195E-01 -0.155671E-01 -0.141743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471926E-03 0.318286E-03 0.503433E-02 + Hartree pot. SCF incomplete : 0.485550E-07 -0.307161E-07 0.352084E-06 + Pulay + GGA : -0.245655E-01 0.142627E-01 0.142433E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.178210E-02 -0.986102E-03 0.740597E-01 + atom # 153 + Hellmann-Feynman : -0.840095E-01 0.934783E-01 0.219013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413435E-04 0.333816E-04 0.141941E-02 + Hartree pot. SCF incomplete : -0.135052E-06 -0.278228E-07 0.504986E-06 + Pulay + GGA : 0.808720E-01 -0.889088E-01 -0.190179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.317897E-02 0.460288E-02 0.302536E-01 + atom # 154 + Hellmann-Feynman : -0.680951E-01 0.391453E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643377E-04 0.565800E-04 -0.557901E-02 + Hartree pot. SCF incomplete : -0.769888E-08 0.915321E-10 0.194252E-06 + Pulay + GGA : 0.659988E-01 -0.379339E-01 0.187726E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.216068E-02 0.126795E-02 -0.321517E-03 + atom # 155 + Hellmann-Feynman : 0.938047E-01 0.447220E-01 0.200710E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230263E-03 -0.137741E-03 0.491245E-02 + Hartree pot. SCF incomplete : 0.208076E-06 -0.130085E-06 -0.335640E-06 + Pulay + GGA : -0.894108E-01 -0.433856E-01 -0.201644E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.416384E-02 0.119854E-02 -0.443162E-02 + atom # 156 + Hellmann-Feynman : 0.153093E+00 -0.568237E-02 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397421E-03 0.179204E-03 -0.158875E-02 + Hartree pot. SCF incomplete : -0.156673E-07 -0.114926E-06 -0.110323E-06 + Pulay + GGA : -0.147634E+00 0.577192E-02 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.506121E-02 0.268641E-03 -0.642464E-01 + atom # 157 + Hellmann-Feynman : -0.408736E-02 0.119822E+00 -0.100893E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961619E-05 -0.511696E-04 0.817162E-04 + Hartree pot. SCF incomplete : -0.574629E-08 0.730633E-07 -0.604390E-06 + Pulay + GGA : 0.393581E-02 -0.117915E+00 0.127583E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.141931E-03 0.185563E-02 0.275007E-02 + atom # 158 + Hellmann-Feynman : 0.580825E-01 -0.335187E-01 -0.267220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823186E-05 -0.479344E-05 -0.146396E-02 + Hartree pot. SCF incomplete : 0.188595E-06 -0.110394E-06 -0.393946E-06 + Pulay + GGA : -0.563171E-01 0.324576E-01 0.234992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.177387E-02 -0.106601E-02 -0.336926E-01 + atom # 159 + Hellmann-Feynman : 0.609969E-01 -0.356921E-01 -0.728797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.789229E-05 0.109244E-04 -0.187572E-03 + Hartree pot. SCF incomplete : -0.113080E-07 -0.745312E-07 0.133420E-06 + Pulay + GGA : -0.607390E-01 0.331872E-01 0.703684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.249922E-03 -0.249408E-02 -0.252997E-01 + atom # 160 + Hellmann-Feynman : -0.511203E-01 0.110667E+00 0.497034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167846E-04 -0.506768E-04 -0.192401E-03 + Hartree pot. SCF incomplete : 0.318646E-07 0.662484E-08 -0.982764E-06 + Pulay + GGA : 0.497891E-01 -0.107854E+00 -0.483436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.131431E-02 0.276185E-02 0.134044E-01 + atom # 161 + Hellmann-Feynman : -0.347427E-01 0.200781E-01 0.423405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293125E-05 -0.199304E-05 -0.679071E-04 + Hartree pot. SCF incomplete : -0.107312E-06 0.615169E-07 0.242271E-06 + Pulay + GGA : 0.334727E-01 -0.193443E-01 -0.404845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.126714E-02 0.731937E-03 0.184927E-01 + atom # 162 + Hellmann-Feynman : 0.980388E-01 0.344209E-02 -0.452678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354076E-04 0.925643E-05 0.182451E-03 + Hartree pot. SCF incomplete : -0.180727E-07 0.133900E-07 0.317673E-06 + Pulay + GGA : -0.958806E-01 -0.327893E-02 0.439384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.212281E-02 0.172431E-03 -0.131115E-01 + atom # 163 + Hellmann-Feynman : -0.168496E-02 -0.981281E-01 0.775770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493824E-04 0.330047E-04 0.153498E-03 + Hartree pot. SCF incomplete : 0.149195E-08 -0.192006E-07 -0.144408E-06 + Pulay + GGA : 0.175723E-02 0.950228E-01 -0.755985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.121657E-03 -0.307240E-02 0.199387E-01 + atom # 164 + Hellmann-Feynman : 0.332353E-01 -0.191825E-01 -0.470871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129198E-05 0.109803E-05 0.422188E-04 + Hartree pot. SCF incomplete : 0.235072E-07 -0.152333E-07 -0.172987E-06 + Pulay + GGA : -0.328243E-01 0.189466E-01 0.451291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.409745E-03 -0.234833E-03 -0.195372E-01 + atom # 165 + Hellmann-Feynman : 0.197340E+00 0.540310E-01 0.124612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308937E-04 -0.111703E-04 -0.142803E-03 + Hartree pot. SCF incomplete : -0.607882E-07 0.156817E-06 0.252103E-06 + Pulay + GGA : -0.192993E+00 -0.525720E-01 -0.127037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.431533E-02 0.144791E-02 -0.256817E-02 + atom # 166 + Hellmann-Feynman : -0.153272E+00 -0.548366E-01 -0.148488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335594E-02 -0.106663E-02 0.216797E-02 + Hartree pot. SCF incomplete : -0.651946E-06 -0.128150E-06 0.791077E-06 + Pulay + GGA : 0.168720E+00 0.472875E-01 0.149002E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.120917E-01 -0.861581E-02 0.535578E-01 + atom # 167 + Hellmann-Feynman : 0.491755E-01 -0.283843E-01 0.373589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.616989E-04 0.356947E-04 0.146002E-02 + Hartree pot. SCF incomplete : 0.479177E-07 -0.267210E-07 0.498211E-06 + Pulay + GGA : -0.457625E-01 0.264557E-01 -0.346682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.335141E-02 -0.189294E-02 0.283678E-01 + atom # 168 + Hellmann-Feynman : -0.577337E-01 0.530696E-02 -0.210588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907865E-03 -0.277780E-03 -0.604722E-02 + Hartree pot. SCF incomplete : -0.104590E-06 0.460121E-07 0.318235E-06 + Pulay + GGA : 0.603425E-01 -0.604101E-02 0.211132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.170091E-02 -0.101179E-02 -0.607844E-03 + atom # 169 + Hellmann-Feynman : 0.482973E-01 -0.487218E-01 0.190873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153368E-03 -0.186378E-03 0.519142E-02 + Hartree pot. SCF incomplete : 0.852450E-07 0.493800E-07 -0.301383E-06 + Pulay + GGA : -0.457566E-01 0.478788E-01 -0.191939E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.238747E-02 -0.102939E-02 -0.545950E-02 + atom # 170 + Hellmann-Feynman : 0.122163E+00 0.464619E-02 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196076E-03 0.344875E-04 -0.235819E-02 + Hartree pot. SCF incomplete : 0.252664E-06 0.179612E-07 0.415075E-06 + Pulay + GGA : -0.118297E+00 -0.481314E-02 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.367058E-02 -0.132442E-03 -0.748946E-01 + atom # 171 + Hellmann-Feynman : -0.731787E-02 -0.125813E+00 -0.151735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335820E-05 0.388167E-04 0.115314E-03 + Hartree pot. SCF incomplete : 0.562612E-07 0.155999E-06 -0.505185E-06 + Pulay + GGA : 0.768209E-02 0.123401E+00 0.148960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.360914E-03 -0.237332E-02 -0.266075E-02 + atom # 172 + Hellmann-Feynman : -0.316778E-02 -0.191600E-01 -0.250063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208368E-04 0.168318E-04 -0.144214E-02 + Hartree pot. SCF incomplete : 0.387199E-07 -0.295533E-07 -0.390977E-06 + Pulay + GGA : 0.301918E-02 0.199854E-01 0.219200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : -0.127727E-03 0.842201E-03 -0.323052E-01 + atom # 173 + Hellmann-Feynman : -0.206414E-01 -0.282735E-01 -0.677130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108409E-04 -0.221971E-04 -0.212817E-03 + Hartree pot. SCF incomplete : 0.136054E-06 -0.826526E-07 0.113953E-06 + Pulay + GGA : 0.201342E-01 0.280644E-01 0.655611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.496209E-03 -0.231443E-03 -0.217312E-01 + atom # 174 + Hellmann-Feynman : -0.140846E-01 -0.821094E-01 0.405670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828556E-05 0.196947E-04 -0.168759E-03 + Hartree pot. SCF incomplete : -0.351036E-07 -0.500613E-07 -0.104139E-05 + Pulay + GGA : 0.134246E-01 0.800417E-01 -0.396700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.668364E-03 -0.204807E-02 0.879968E-02 + atom # 175 + Hellmann-Feynman : -0.189378E-01 0.674975E-02 0.417890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890689E-05 -0.315870E-05 -0.656878E-04 + Hartree pot. SCF incomplete : -0.343595E-07 0.258023E-07 0.182405E-06 + Pulay + GGA : 0.186580E-01 -0.437245E-02 -0.402012E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.288722E-03 0.237417E-02 0.158124E-01 + atom # 176 + Hellmann-Feynman : -0.832418E-01 -0.432946E-01 -0.389518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308568E-04 -0.524547E-05 0.154787E-03 + Hartree pot. SCF incomplete : 0.116848E-06 -0.165624E-07 0.438130E-06 + Pulay + GGA : 0.813938E-01 0.420378E-01 0.379574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.181693E-02 -0.126205E-02 -0.978947E-02 + atom # 177 + Hellmann-Feynman : -0.336093E-01 -0.391770E-01 0.765746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321866E-06 -0.362235E-04 0.170083E-03 + Hartree pot. SCF incomplete : 0.162007E-07 0.488408E-07 -0.345193E-06 + Pulay + GGA : 0.325235E-01 0.371687E-01 -0.744300E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.108618E-02 -0.204453E-02 0.216155E-01 + atom # 178 + Hellmann-Feynman : 0.623249E-01 -0.139159E-01 -0.464704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.219309E-04 0.213443E-06 0.647329E-04 + Hartree pot. SCF incomplete : -0.765749E-07 -0.123037E-07 -0.191965E-06 + Pulay + GGA : -0.596860E-01 0.156550E-01 0.445782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.261682E-02 0.173932E-02 -0.188579E-01 + atom # 179 + Hellmann-Feynman : -0.173027E-01 -0.511758E-01 0.241178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354547E-04 0.118464E-05 -0.136519E-03 + Hartree pot. SCF incomplete : 0.331655E-07 0.574890E-07 0.154914E-06 + Pulay + GGA : 0.159550E-01 0.487375E-01 -0.237094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.131217E-02 -0.243701E-02 0.394812E-02 + atom # 180 + Hellmann-Feynman : -0.124956E+00 -0.507419E-01 -0.142576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275326E-03 -0.216274E-02 0.933187E-02 + Hartree pot. SCF incomplete : -0.128216E-06 0.594599E-07 0.444700E-06 + Pulay + GGA : 0.126383E+00 0.547993E-01 0.143222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.170161E-02 0.189468E-02 0.738841E-01 + atom # 181 + Hellmann-Feynman : -0.136384E+00 0.198588E-01 0.316183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722052E-04 0.335266E-04 0.126351E-02 + Hartree pot. SCF incomplete : 0.525232E-07 0.271812E-07 0.274976E-06 + Pulay + GGA : 0.132322E+00 -0.188089E-01 -0.282841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.398983E-02 0.108354E-02 0.346051E-01 + atom # 182 + Hellmann-Feynman : 0.312523E-01 -0.136786E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278162E-03 -0.655563E-03 -0.578984E-02 + Hartree pot. SCF incomplete : 0.121205E-06 -0.895785E-07 0.328810E-06 + Pulay + GGA : -0.272632E-01 0.119902E-01 0.191175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.371104E-02 -0.234405E-02 0.385236E-02 + atom # 183 + Hellmann-Feynman : -0.181787E-01 0.663904E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221947E-03 -0.678086E-04 0.519132E-02 + Hartree pot. SCF incomplete : 0.893754E-07 0.437605E-07 -0.301593E-06 + Pulay + GGA : 0.187211E-01 -0.637733E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.320578E-03 0.254935E-02 -0.546025E-02 + atom # 184 + Hellmann-Feynman : 0.219399E-01 0.127881E-01 0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251825E-03 -0.186153E-03 -0.183613E-02 + Hartree pot. SCF incomplete : 0.210520E-06 0.121294E-06 0.226111E-07 + Pulay + GGA : -0.210735E-01 -0.122859E-01 -0.146042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.614797E-03 0.316178E-03 -0.601595E-01 + atom # 185 + Hellmann-Feynman : -0.112596E+00 0.565514E-01 -0.151757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315955E-04 -0.217053E-04 0.115263E-03 + Hartree pot. SCF incomplete : 0.163681E-06 -0.295077E-07 -0.505545E-06 + Pulay + GGA : 0.110696E+00 -0.550424E-01 0.148980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.186800E-02 0.148727E-02 -0.266206E-02 + atom # 186 + Hellmann-Feynman : -0.135628E-01 -0.782821E-02 -0.141906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140803E-04 0.805563E-05 -0.145757E-02 + Hartree pot. SCF incomplete : -0.776987E-07 -0.488198E-07 -0.757952E-06 + Pulay + GGA : 0.137019E-01 0.786695E-02 0.115642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.153181E-03 0.467462E-04 -0.277220E-01 + atom # 187 + Hellmann-Feynman : -0.446745E-01 -0.258081E-01 -0.633834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885424E-05 -0.482532E-05 -0.229936E-03 + Hartree pot. SCF incomplete : 0.373272E-07 0.201088E-07 0.116560E-07 + Pulay + GGA : 0.431763E-01 0.249146E-01 0.611851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.150696E-02 -0.898289E-03 -0.222131E-01 + atom # 188 + Hellmann-Feynman : -0.781194E-01 0.288556E-01 0.405664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130615E-04 -0.172497E-04 -0.168804E-03 + Hartree pot. SCF incomplete : -0.611815E-07 -0.456811E-08 -0.103929E-05 + Pulay + GGA : 0.759974E-01 -0.283905E-01 -0.396696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.210904E-02 0.447854E-03 0.879833E-02 + atom # 189 + Hellmann-Feynman : -0.663632E-01 -0.383122E-01 0.455588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271960E-05 0.114340E-05 -0.720748E-04 + Hartree pot. SCF incomplete : -0.530863E-07 -0.290733E-07 0.156081E-06 + Pulay + GGA : 0.656858E-01 0.379221E-01 -0.438133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.674779E-03 -0.388991E-03 0.173834E-01 + atom # 190 + Hellmann-Feynman : 0.141380E-01 0.817007E-02 -0.379360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258466E-04 -0.148059E-04 0.138398E-03 + Hartree pot. SCF incomplete : 0.129446E-07 0.556469E-08 0.295226E-06 + Pulay + GGA : -0.141782E-01 -0.819314E-02 0.368213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.661072E-04 -0.378699E-04 -0.110079E-01 + atom # 191 + Hellmann-Feynman : -0.507447E-01 -0.951048E-02 0.765742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.310971E-04 0.173321E-04 0.170012E-03 + Hartree pot. SCF incomplete : 0.493931E-07 -0.151870E-07 -0.341915E-06 + Pulay + GGA : 0.484368E-01 0.961663E-02 -0.744294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.233902E-02 0.123467E-03 0.216177E-01 + atom # 192 + Hellmann-Feynman : 0.189751E-01 0.109564E-01 -0.483820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195646E-05 0.148814E-05 0.604568E-04 + Hartree pot. SCF incomplete : 0.114533E-07 0.116683E-07 -0.252148E-06 + Pulay + GGA : -0.172394E-01 -0.995316E-02 0.462005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.173761E-02 0.100478E-02 -0.217547E-01 + atom # 193 + Hellmann-Feynman : -0.203169E-01 -0.117083E-01 0.125671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149064E-04 -0.904993E-05 -0.144399E-03 + Hartree pot. SCF incomplete : 0.126583E-06 0.686376E-07 0.172601E-06 + Pulay + GGA : 0.169228E-01 0.975788E-02 -0.124583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.340882E-02 -0.195939E-02 0.943560E-03 + atom # 194 + Hellmann-Feynman : -0.106259E+00 -0.831589E-01 -0.142578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176280E-02 0.140696E-02 0.932877E-02 + Hartree pot. SCF incomplete : -0.164836E-07 -0.144768E-06 0.444436E-06 + Pulay + GGA : 0.110487E+00 0.823394E-01 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.246539E-02 0.587257E-03 0.739085E-01 + atom # 195 + Hellmann-Feynman : -0.733430E-01 -0.423634E-01 0.241604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255820E-03 0.147344E-03 0.124342E-02 + Hartree pot. SCF incomplete : 0.543231E-07 0.302426E-07 0.440906E-06 + Pulay + GGA : 0.705363E-01 0.407856E-01 -0.216419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.255085E-02 -0.143045E-02 0.264284E-01 + atom # 196 + Hellmann-Feynman : 0.113485E-01 0.643404E-02 -0.185443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134893E-02 -0.757614E-03 -0.665362E-02 + Hartree pot. SCF incomplete : -0.155094E-06 -0.957461E-07 0.160298E-06 + Pulay + GGA : -0.129004E-01 -0.732819E-02 0.186916E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.290100E-02 -0.165186E-02 0.807147E-02 + atom # 197 + Hellmann-Feynman : -0.379028E-01 0.157516E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207724E-03 -0.135134E-03 0.518297E-02 + Hartree pot. SCF incomplete : 0.348356E-06 -0.892623E-07 -0.117836E-06 + Pulay + GGA : 0.370706E-01 -0.148939E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.103957E-02 0.722523E-03 -0.143457E-02 + atom # 198 + Hellmann-Feynman : 0.650012E-01 0.103629E+00 0.141816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327608E-04 -0.248280E-03 -0.235798E-02 + Hartree pot. SCF incomplete : 0.147801E-06 0.211437E-06 0.413864E-06 + Pulay + GGA : -0.632143E-01 -0.100198E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.175428E-02 0.318340E-02 -0.748977E-01 + atom # 199 + Hellmann-Feynman : -0.101637E+00 -0.474423E-01 -0.715068E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214226E-04 0.145828E-04 0.861599E-04 + Hartree pot. SCF incomplete : -0.268522E-07 0.502016E-07 -0.400472E-06 + Pulay + GGA : 0.988376E-01 0.462256E-01 0.736092E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.277816E-02 -0.120203E-02 0.218825E-02 + atom # 200 + Hellmann-Feynman : -0.181951E-01 0.684075E-02 -0.250057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250307E-04 0.950835E-05 -0.144210E-02 + Hartree pot. SCF incomplete : -0.254829E-08 0.455286E-07 -0.388053E-06 + Pulay + GGA : 0.188716E-01 -0.744579E-02 0.219194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.701471E-03 -0.595479E-03 -0.323054E-01 + atom # 201 + Hellmann-Feynman : -0.347848E-01 -0.378283E-02 -0.677121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141127E-04 0.209997E-04 -0.212843E-03 + Hartree pot. SCF incomplete : -0.681245E-09 0.158346E-06 0.112396E-06 + Pulay + GGA : 0.343749E-01 0.340449E-02 0.655601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.424009E-03 -0.357183E-03 -0.217324E-01 + atom # 202 + Hellmann-Feynman : -0.888610E-01 -0.725385E-02 0.526990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124880E-04 0.154198E-04 -0.217765E-03 + Hartree pot. SCF incomplete : -0.233933E-07 0.877970E-07 -0.978968E-06 + Pulay + GGA : 0.871682E-01 0.771448E-02 -0.513665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.168034E-02 0.476134E-03 0.131064E-01 + atom # 203 + Hellmann-Feynman : -0.360803E-02 -0.197588E-01 0.417881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.686801E-05 -0.675513E-05 -0.656569E-04 + Hartree pot. SCF incomplete : 0.249095E-08 -0.457950E-07 0.182892E-06 + Pulay + GGA : 0.552724E-02 0.183286E-01 -0.402004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.191234E-02 -0.143698E-02 0.158115E-01 + atom # 204 + Hellmann-Feynman : -0.790953E-01 -0.504385E-01 -0.389511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107250E-04 0.295015E-04 0.154792E-03 + Hartree pot. SCF incomplete : 0.461302E-07 0.109808E-06 0.439220E-06 + Pulay + GGA : 0.770836E-01 0.494667E-01 0.379565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.200092E-02 -0.942186E-03 -0.979021E-02 + atom # 205 + Hellmann-Feynman : -0.866498E-01 -0.104243E+00 0.586669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481271E-04 0.376285E-04 0.209546E-03 + Hartree pot. SCF incomplete : 0.133864E-06 0.188356E-06 -0.375039E-06 + Pulay + GGA : 0.824789E-01 0.100110E+00 -0.569226E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.412269E-02 -0.409572E-02 0.176524E-01 + atom # 206 + Hellmann-Feynman : 0.191282E-01 0.609123E-01 -0.464691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111161E-04 -0.185467E-04 0.647364E-04 + Hartree pot. SCF incomplete : -0.565704E-07 -0.568964E-07 -0.196216E-06 + Pulay + GGA : -0.163039E-01 -0.594961E-01 0.445769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.281317E-02 0.139758E-02 -0.188571E-01 + atom # 207 + Hellmann-Feynman : -0.529694E-01 0.106224E-01 0.241182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191708E-04 0.293870E-04 -0.136482E-03 + Hartree pot. SCF incomplete : 0.703201E-07 -0.591181E-08 0.157831E-06 + Pulay + GGA : 0.501771E-01 -0.105556E-01 -0.237096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.277307E-02 0.961038E-04 0.394939E-02 + atom # 208 + Hellmann-Feynman : -0.420205E-02 -0.105328E+00 -0.141794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119797E-03 -0.777497E-03 0.534383E-02 + Hartree pot. SCF incomplete : 0.203775E-07 0.147493E-06 0.244071E-06 + Pulay + GGA : 0.494814E-02 0.999361E-01 0.142496E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.626314E-03 -0.616876E-02 0.755446E-01 + atom # 209 + Hellmann-Feynman : -0.509972E-01 -0.128073E+00 0.316176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648172E-04 0.463062E-04 0.126338E-02 + Hartree pot. SCF incomplete : 0.502902E-07 0.300533E-07 0.278423E-06 + Pulay + GGA : 0.498381E-01 0.124093E+00 -0.282834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.109422E-02 -0.393383E-02 0.346055E-01 + atom # 210 + Hellmann-Feynman : 0.392786E-02 0.336437E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.724965E-03 0.113641E-03 -0.579690E-02 + Hartree pot. SCF incomplete : -0.158729E-07 0.144793E-06 0.328257E-06 + Pulay + GGA : -0.339692E-02 -0.293456E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.194035E-03 0.441195E-02 0.384951E-02 + atom # 211 + Hellmann-Feynman : 0.531374E-01 -0.305302E-01 0.192835E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310716E-04 -0.366940E-04 0.542059E-02 + Hartree pot. SCF incomplete : -0.170291E-06 0.103569E-06 0.509629E-07 + Pulay + GGA : -0.524819E-01 0.301490E-01 -0.193627E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : 0.686428E-03 -0.417774E-03 -0.250452E-02 + atom # 212 + Hellmann-Feynman : -0.471244E-01 0.273013E-01 0.142814E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200202E-03 -0.156447E-03 -0.261965E-02 + Hartree pot. SCF incomplete : 0.753258E-07 -0.376064E-07 0.287135E-06 + Pulay + GGA : 0.454438E-01 -0.263305E-01 -0.143495E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.148033E-02 0.814268E-03 -0.707522E-01 + atom # 213 + Hellmann-Feynman : 0.190039E+00 -0.109716E+00 -0.617958E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561237E-04 0.326863E-04 0.771789E-04 + Hartree pot. SCF incomplete : -0.123641E-06 0.707295E-07 -0.651918E-06 + Pulay + GGA : -0.185220E+00 0.106926E+00 0.627024E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.476261E-02 -0.275720E-02 0.983168E-03 + atom # 214 + Hellmann-Feynman : -0.480109E-01 0.104527E-01 -0.131756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788464E-05 -0.548360E-05 -0.147427E-02 + Hartree pot. SCF incomplete : -0.175631E-07 -0.400812E-07 -0.220175E-06 + Pulay + GGA : 0.453750E-01 -0.994777E-02 0.105774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.264377E-02 0.499377E-03 -0.274571E-01 + atom # 215 + Hellmann-Feynman : -0.370320E-01 0.213637E-01 -0.812862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236347E-04 -0.132076E-04 -0.154721E-03 + Hartree pot. SCF incomplete : 0.106872E-07 -0.769797E-08 0.137335E-06 + Pulay + GGA : 0.350854E-01 -0.202683E-01 0.784734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.192302E-02 0.108218E-02 -0.282829E-01 + atom # 216 + Hellmann-Feynman : 0.767211E-01 -0.442835E-01 0.531345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136295E-04 0.759432E-05 -0.224478E-03 + Hartree pot. SCF incomplete : 0.159480E-06 -0.952526E-07 -0.111446E-05 + Pulay + GGA : -0.747829E-01 0.431668E-01 -0.518951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.192472E-02 -0.110926E-02 0.121684E-01 + atom # 217 + Hellmann-Feynman : -0.870394E-02 0.133025E-01 0.443162E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304943E-05 -0.633091E-05 -0.591334E-04 + Hartree pot. SCF incomplete : 0.369216E-07 0.883066E-07 0.270853E-06 + Pulay + GGA : 0.775148E-02 -0.125142E-01 -0.424873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.955478E-03 0.782079E-03 0.182295E-01 + atom # 218 + Hellmann-Feynman : -0.148095E+00 0.855139E-01 -0.480133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499583E-04 -0.286726E-04 0.185836E-03 + Hartree pot. SCF incomplete : 0.614875E-07 -0.402306E-07 0.281720E-06 + Pulay + GGA : 0.144806E+00 -0.836144E-01 0.465165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.323936E-02 0.187081E-02 -0.147819E-01 + atom # 219 + Hellmann-Feynman : 0.244780E-01 -0.140959E-01 0.676486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487601E-04 -0.284872E-04 0.193749E-03 + Hartree pot. SCF incomplete : -0.176415E-07 0.132684E-07 -0.111378E-07 + Pulay + GGA : -0.250840E-01 0.144735E-01 -0.649781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.557176E-03 0.349115E-03 0.268980E-01 + atom # 220 + Hellmann-Feynman : 0.498014E-01 0.463294E-01 -0.498210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315993E-04 0.615504E-05 0.711373E-04 + Hartree pot. SCF incomplete : -0.930118E-07 -0.536264E-07 -0.368333E-06 + Pulay + GGA : -0.493291E-01 -0.456843E-01 0.477832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.440535E-03 0.651215E-03 -0.203078E-01 + atom # 221 + Hellmann-Feynman : -0.353095E-01 0.203940E-01 0.182312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108317E-04 -0.667707E-05 -0.110692E-03 + Hartree pot. SCF incomplete : -0.143783E-06 0.824848E-07 -0.184287E-07 + Pulay + GGA : 0.337319E-01 -0.194749E-01 -0.179888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.156693E-02 0.912568E-03 0.231308E-02 + atom # 222 + Hellmann-Feynman : -0.449119E-01 0.258253E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211438E-03 0.165884E-03 0.560986E-02 + Hartree pot. SCF incomplete : -0.189999E-06 0.109736E-06 0.178817E-06 + Pulay + GGA : 0.432831E-01 -0.248762E-01 0.144304E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.184051E-02 0.111502E-02 0.688041E-01 + atom # 223 + Hellmann-Feynman : -0.389679E-01 -0.119516E+00 0.219020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801650E-05 -0.525789E-04 0.141918E-02 + Hartree pot. SCF incomplete : 0.913135E-07 -0.103866E-06 0.508376E-06 + Pulay + GGA : 0.366132E-01 0.114576E+00 -0.190187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.236261E-02 -0.499251E-02 0.302536E-01 + atom # 224 + Hellmann-Feynman : 0.322853E-01 -0.187930E-01 -0.166773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449874E-03 0.279455E-03 -0.595394E-02 + Hartree pot. SCF incomplete : -0.643133E-07 0.338955E-07 0.245537E-06 + Pulay + GGA : -0.294179E-01 0.171401E-01 0.168024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.241750E-02 -0.137339E-02 0.655567E-02 + atom # 225 + Hellmann-Feynman : -0.267130E-06 0.615176E-01 0.192837E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102718E-10 0.170573E-04 0.542073E-02 + Hartree pot. SCF incomplete : -0.611639E-11 -0.197196E-06 0.478706E-07 + Pulay + GGA : 0.562521E-06 -0.607645E-01 -0.193630E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.295395E-06 0.769968E-03 -0.250433E-02 + atom # 226 + Hellmann-Feynman : -0.182869E+00 -0.105428E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.794417E-04 0.484177E-05 -0.299727E-02 + Hartree pot. SCF incomplete : -0.401917E-06 -0.231490E-06 0.193611E-06 + Pulay + GGA : 0.177529E+00 0.102343E+00 -0.142353E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.526105E-02 -0.308052E-02 -0.731334E-01 + atom # 227 + Hellmann-Feynman : -0.275313E-06 0.219451E+00 -0.618145E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249990E-10 -0.643925E-04 0.771335E-04 + Hartree pot. SCF incomplete : -0.150686E-09 -0.139554E-06 -0.653176E-06 + Pulay + GGA : 0.593011E-06 -0.213896E+00 0.627215E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.317571E-06 0.549030E-02 0.983504E-03 + atom # 228 + Hellmann-Feynman : -0.361629E-06 0.351853E-04 -0.308280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.445894E-13 -0.216451E-07 -0.143739E-02 + Hartree pot. SCF incomplete : 0.706146E-10 -0.148181E-08 0.871053E-07 + Pulay + GGA : 0.462242E-06 -0.764506E-04 0.276252E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.100683E-06 -0.412884E-04 -0.334651E-01 + atom # 229 + Hellmann-Feynman : 0.737521E-01 0.425816E-01 -0.763435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.307880E-04 -0.173268E-04 -0.181114E-03 + Hartree pot. SCF incomplete : -0.218709E-06 -0.126342E-06 0.366922E-07 + Pulay + GGA : -0.720950E-01 -0.416541E-01 0.738302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : 0.162611E-02 0.910098E-03 -0.253146E-01 + atom # 230 + Hellmann-Feynman : -0.280915E-06 0.885855E-01 0.531353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245512E-10 -0.159813E-04 -0.224528E-03 + Hartree pot. SCF incomplete : 0.909758E-10 0.182783E-06 -0.111069E-05 + Pulay + GGA : 0.572804E-06 -0.863477E-01 -0.518961E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.292005E-06 0.222205E-02 0.121664E-01 + atom # 231 + Hellmann-Feynman : -0.361937E-06 0.248925E-04 0.478537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222103E-10 -0.315485E-06 -0.346809E-04 + Hartree pot. SCF incomplete : -0.602831E-10 -0.674450E-08 0.204375E-06 + Pulay + GGA : 0.457767E-06 -0.236484E-04 -0.459595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.957921E-07 0.921874E-06 0.189082E-01 + atom # 232 + Hellmann-Feynman : 0.138134E+00 0.797566E-01 -0.452172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672456E-04 -0.386284E-04 0.183573E-03 + Hartree pot. SCF incomplete : -0.607461E-07 -0.372275E-07 0.633402E-06 + Pulay + GGA : -0.134530E+00 -0.776762E-01 0.441284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.353681E-02 0.204176E-02 -0.107037E-01 + atom # 233 + Hellmann-Feynman : -0.277567E-06 0.282650E-01 0.676482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352097E-10 0.560650E-04 0.193653E-03 + Hartree pot. SCF incomplete : -0.167919E-09 -0.228814E-07 -0.149716E-07 + Pulay + GGA : 0.562611E-06 -0.289371E-01 -0.649779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.284911E-06 -0.616098E-03 0.268959E-01 + atom # 234 + Hellmann-Feynman : -0.357281E-06 0.207102E-04 -0.590179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.518299E-11 0.317181E-06 0.106188E-03 + Hartree pot. SCF incomplete : -0.945466E-10 -0.990498E-08 -0.486429E-06 + Pulay + GGA : 0.451943E-06 -0.197152E-04 0.560005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.945732E-07 0.130224E-05 -0.300684E-01 + atom # 235 + Hellmann-Feynman : 0.186651E+00 0.107776E+00 0.182992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839995E-04 -0.489142E-04 -0.163680E-03 + Hartree pot. SCF incomplete : -0.142977E-06 -0.749516E-07 0.221071E-06 + Pulay + GGA : -0.183304E+00 -0.105835E+00 -0.180282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.326308E-02 0.189291E-02 0.254718E-02 + atom # 236 + Hellmann-Feynman : -0.276060E-06 -0.519689E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423931E-11 -0.203484E-03 0.560776E-02 + Hartree pot. SCF incomplete : -0.202671E-10 -0.217293E-06 0.177498E-06 + Pulay + GGA : 0.571205E-06 0.500847E-01 0.144304E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : 0.295121E-06 -0.208789E-02 0.688046E-01 + atom # 237 + Hellmann-Feynman : -0.354034E-06 0.759038E-05 0.187907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235291E-11 -0.472766E-07 0.144656E-02 + Hartree pot. SCF incomplete : 0.271624E-10 0.988441E-10 0.451584E-06 + Pulay + GGA : 0.454276E-06 0.349783E-04 -0.165417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.100267E-06 0.425215E-04 0.239372E-01 + atom # 238 + Hellmann-Feynman : 0.680943E-01 0.391453E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.643377E-04 0.565801E-04 -0.557901E-02 + Hartree pot. SCF incomplete : 0.761459E-08 0.273506E-09 0.194007E-06 + Pulay + GGA : -0.659977E-01 -0.379338E-01 0.187726E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.216102E-02 0.126807E-02 -0.321538E-03 + atom # 239 + Hellmann-Feynman : -0.545790E-02 -0.404423E-01 0.196937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204662E-03 -0.140440E-03 0.518309E-02 + Hartree pot. SCF incomplete : 0.964275E-07 0.346043E-06 -0.119343E-06 + Pulay + GGA : 0.578634E-02 0.392899E-01 -0.197599E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.123870E-03 -0.129250E-02 -0.143446E-02 + atom # 240 + Hellmann-Feynman : -0.175306E-06 -0.543154E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641183E-10 0.190104E-03 -0.261962E-02 + Hartree pot. SCF incomplete : -0.325843E-10 0.800811E-07 0.288101E-06 + Pulay + GGA : 0.633225E-06 0.523725E-01 -0.143495E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.457951E-06 -0.175269E-02 -0.707552E-01 + atom # 241 + Hellmann-Feynman : -0.919016E-01 -0.643221E-01 -0.714915E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230573E-04 0.117973E-04 0.861540E-04 + Hartree pot. SCF incomplete : 0.307450E-07 -0.443728E-07 -0.401699E-06 + Pulay + GGA : 0.894546E-01 0.624938E-01 0.735955E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.242396E-02 -0.181655E-02 0.218974E-02 + atom # 242 + Hellmann-Feynman : -0.149523E-01 -0.467907E-01 -0.131731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.863052E-05 -0.417054E-05 -0.147431E-02 + Hartree pot. SCF incomplete : -0.443586E-07 0.280371E-08 -0.221602E-06 + Pulay + GGA : 0.141098E-01 0.441919E-01 0.105750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.851228E-03 -0.260289E-02 -0.274563E-01 + atom # 243 + Hellmann-Feynman : -0.188244E-06 -0.427898E-01 -0.812885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278790E-10 0.277562E-04 -0.154740E-03 + Hartree pot. SCF incomplete : -0.803656E-10 0.144177E-07 0.139697E-06 + Pulay + GGA : 0.679169E-06 0.405123E-01 0.784756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.490872E-06 -0.224973E-02 -0.282839E-01 + atom # 244 + Hellmann-Feynman : -0.507238E-01 -0.733311E-01 0.527001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198256E-04 0.267017E-05 -0.217775E-03 + Hartree pot. SCF incomplete : 0.626436E-07 -0.569319E-07 -0.988628E-06 + Pulay + GGA : 0.502745E-01 0.716381E-01 -0.513677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.429477E-03 -0.169038E-02 0.131056E-01 + atom # 245 + Hellmann-Feynman : 0.717152E-02 -0.141765E-01 0.443159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668424E-05 0.514072E-08 -0.591502E-04 + Hartree pot. SCF incomplete : 0.960486E-07 -0.747368E-08 0.268690E-06 + Pulay + GGA : -0.696421E-02 0.129583E-01 -0.424870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.200720E-03 -0.121824E-02 0.182302E-01 + atom # 246 + Hellmann-Feynman : -0.187602E-06 -0.171011E+00 -0.480135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136992E-10 0.577732E-04 0.185878E-03 + Hartree pot. SCF incomplete : 0.224008E-09 0.803590E-07 0.282126E-06 + Pulay + GGA : 0.661468E-06 0.167213E+00 0.465167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.474104E-06 -0.374099E-02 -0.147813E-01 + atom # 247 + Hellmann-Feynman : -0.133621E+00 -0.228673E-01 0.586699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.569215E-04 0.223079E-04 0.209576E-03 + Hartree pot. SCF incomplete : 0.229391E-06 0.257719E-07 -0.372506E-06 + Pulay + GGA : 0.127930E+00 0.213665E-01 -0.569257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.563449E-02 -0.147850E-02 0.176513E-01 + atom # 248 + Hellmann-Feynman : 0.650574E-01 0.199489E-01 -0.498232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108456E-04 -0.298998E-04 0.711774E-04 + Hartree pot. SCF incomplete : -0.869518E-07 -0.557560E-07 -0.363065E-06 + Pulay + GGA : -0.642619E-01 -0.198605E-01 0.477854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.784539E-03 0.584075E-04 -0.203075E-01 + atom # 249 + Hellmann-Feynman : -0.199316E-06 -0.407866E-01 0.182329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205366E-10 0.120013E-04 -0.110727E-03 + Hartree pot. SCF incomplete : 0.212534E-10 -0.164075E-06 -0.100694E-07 + Pulay + GGA : 0.737257E-06 0.389725E-01 -0.179905E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.537983E-06 -0.180226E-02 0.231316E-02 + atom # 250 + Hellmann-Feynman : -0.931597E-01 0.488158E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775197E-03 0.347858E-03 0.534879E-02 + Hartree pot. SCF incomplete : 0.139129E-06 -0.606298E-07 0.241193E-06 + Pulay + GGA : 0.888552E-01 -0.454722E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.507951E-02 0.369143E-02 0.755545E-01 + atom # 251 + Hellmann-Feynman : -0.122959E+00 0.260019E-01 0.218998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494756E-04 0.191307E-04 0.141918E-02 + Hartree pot. SCF incomplete : -0.438978E-07 0.131971E-06 0.503872E-06 + Pulay + GGA : 0.117470E+00 -0.255074E-01 -0.190164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.553846E-02 0.513820E-03 0.302530E-01 + atom # 252 + Hellmann-Feynman : -0.188151E-06 0.371267E-01 -0.166777E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.898940E-11 -0.501388E-03 -0.595350E-02 + Hartree pot. SCF incomplete : -0.453616E-10 -0.736533E-07 0.242967E-06 + Pulay + GGA : 0.647771E-06 -0.338153E-01 0.168028E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.459566E-06 0.280998E-02 0.655447E-02 + atom # 253 + Hellmann-Feynman : 0.156345E-06 -0.865856E-01 0.203127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475707E-09 0.332322E-04 0.516662E-02 + Hartree pot. SCF incomplete : -0.571621E-10 -0.283415E-07 -0.176005E-06 + Pulay + GGA : 0.165941E-06 0.826692E-01 -0.203576E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : 0.321752E-06 -0.388321E-02 0.678412E-03 + atom # 254 + Hellmann-Feynman : -0.122163E+00 0.464630E-02 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196076E-03 0.344870E-04 -0.235819E-02 + Hartree pot. SCF incomplete : -0.252983E-06 0.177845E-07 0.415076E-06 + Pulay + GGA : 0.118297E+00 -0.481325E-02 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.367044E-02 -0.132446E-03 -0.748946E-01 + atom # 255 + Hellmann-Feynman : 0.156844E-06 -0.101171E+00 -0.109077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.488686E-09 0.708581E-05 0.100458E-03 + Hartree pot. SCF incomplete : 0.331864E-10 0.163359E-06 -0.395687E-06 + Pulay + GGA : 0.171845E-06 0.985070E-01 0.108527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.328233E-06 -0.265630E-02 -0.449840E-03 + atom # 256 + Hellmann-Feynman : -0.362730E-07 0.303258E-01 -0.165713E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518028E-09 0.291807E-05 -0.143483E-02 + Hartree pot. SCF incomplete : 0.149348E-10 0.594522E-09 -0.435468E-06 + Pulay + GGA : -0.277802E-06 -0.277724E-01 0.139162E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.314579E-06 0.255633E-02 -0.279857E-01 + atom # 257 + Hellmann-Feynman : 0.206415E-01 -0.282734E-01 -0.677130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108408E-04 -0.221973E-04 -0.212817E-03 + Hartree pot. SCF incomplete : -0.135881E-06 -0.830100E-07 0.113841E-06 + Pulay + GGA : -0.201341E-01 0.280643E-01 0.655611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.496384E-03 -0.231431E-03 -0.217313E-01 + atom # 258 + Hellmann-Feynman : 0.151516E-06 -0.607295E-01 0.394751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485308E-09 -0.184320E-05 -0.176938E-03 + Hartree pot. SCF incomplete : 0.154059E-09 0.165099E-07 -0.798172E-06 + Pulay + GGA : 0.160789E-06 0.580732E-01 -0.385276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.311973E-06 -0.265809E-02 0.929771E-02 + atom # 259 + Hellmann-Feynman : -0.291125E-07 0.480560E-01 0.418342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485354E-09 -0.208976E-04 -0.503853E-04 + Hartree pot. SCF incomplete : -0.578329E-10 -0.703551E-07 0.281488E-06 + Pulay + GGA : -0.396298E-07 -0.440982E-01 -0.401771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.692855E-07 0.393680E-02 0.165203E-01 + atom # 260 + Hellmann-Feynman : 0.832418E-01 -0.432945E-01 -0.389518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308567E-04 -0.524573E-05 0.154787E-03 + Hartree pot. SCF incomplete : -0.116863E-06 -0.166671E-07 0.438069E-06 + Pulay + GGA : -0.813938E-01 0.420377E-01 0.379574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.181710E-02 -0.126199E-02 -0.978949E-02 + atom # 261 + Hellmann-Feynman : 0.149863E-06 -0.382328E-02 0.584666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.499796E-09 -0.662488E-04 0.235353E-03 + Hartree pot. SCF incomplete : -0.638804E-10 0.301973E-07 -0.173669E-06 + Pulay + GGA : 0.167518E-06 0.400830E-02 -0.561684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.316817E-06 0.118801E-03 0.232167E-01 + atom # 262 + Hellmann-Feynman : -0.357257E-07 -0.317048E-01 -0.412850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502695E-09 -0.247886E-05 0.632041E-04 + Hartree pot. SCF incomplete : 0.266747E-09 0.101269E-06 -0.142670E-06 + Pulay + GGA : -0.576450E-07 0.329522E-01 0.394194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.936067E-07 0.124495E-02 -0.185927E-01 + atom # 263 + Hellmann-Feynman : 0.173028E-01 -0.511756E-01 0.241178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354546E-04 0.118440E-05 -0.136519E-03 + Hartree pot. SCF incomplete : -0.332640E-07 0.575276E-07 0.154798E-06 + Pulay + GGA : -0.159550E-01 0.487374E-01 -0.237094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.131233E-02 -0.243701E-02 0.394811E-02 + atom # 264 + Hellmann-Feynman : 0.120558E-06 -0.111886E+00 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.747089E-09 -0.583544E-04 0.592112E-02 + Hartree pot. SCF incomplete : -0.271977E-09 0.720218E-08 0.686523E-07 + Pulay + GGA : 0.184403E-06 0.110349E+00 0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : 0.303942E-06 -0.159564E-02 0.734766E-01 + atom # 265 + Hellmann-Feynman : -0.446714E-07 -0.404819E-01 0.111532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501335E-09 0.144944E-04 0.133269E-02 + Hartree pot. SCF incomplete : 0.214152E-09 -0.175270E-07 0.683868E-06 + Pulay + GGA : 0.452548E-07 0.388936E-01 -0.892012E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.296192E-09 -0.157384E-02 0.236644E-01 + atom # 266 + Hellmann-Feynman : -0.312522E-01 -0.136785E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278162E-03 -0.655563E-03 -0.578984E-02 + Hartree pot. SCF incomplete : -0.121216E-06 -0.898363E-07 0.329004E-06 + Pulay + GGA : 0.272633E-01 0.119901E-01 0.191175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : -0.371089E-02 -0.234402E-02 0.385234E-02 + atom # 267 + Hellmann-Feynman : -0.496661E-01 -0.285225E-01 0.181347E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505076E-05 -0.157649E-04 0.529379E-02 + Hartree pot. SCF incomplete : 0.343848E-07 0.147139E-07 -0.199884E-07 + Pulay + GGA : 0.486701E-01 0.279449E-01 -0.182489E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : -0.990927E-03 -0.593350E-03 -0.611728E-02 + atom # 268 + Hellmann-Feynman : 0.213198E-06 -0.510012E-01 0.145772E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657433E-09 -0.238764E-03 -0.213370E-02 + Hartree pot. SCF incomplete : 0.126979E-10 0.327168E-06 -0.127307E-06 + Pulay + GGA : 0.856302E-07 0.488554E-01 -0.146336E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : 0.298184E-06 -0.238425E-02 -0.585639E-01 + atom # 269 + Hellmann-Feynman : -0.797316E-02 -0.459514E-02 -0.583202E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522974E-05 -0.262348E-05 0.110338E-03 + Hartree pot. SCF incomplete : 0.607060E-07 0.388715E-07 -0.505022E-06 + Pulay + GGA : 0.857643E-02 0.493558E-02 0.600924E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.598100E-03 0.337850E-03 0.188203E-02 + atom # 270 + Hellmann-Feynman : 0.208019E-01 -0.372627E-01 -0.258680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175174E-04 -0.245858E-04 -0.144397E-02 + Hartree pot. SCF incomplete : -0.739242E-07 -0.650572E-07 -0.325578E-06 + Pulay + GGA : -0.195440E-01 0.358122E-01 0.227819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.124022E-02 -0.147518E-02 -0.323054E-01 + atom # 271 + Hellmann-Feynman : 0.230793E-06 -0.816227E-01 -0.673674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520786E-09 -0.210666E-05 -0.192430E-03 + Hartree pot. SCF incomplete : -0.636863E-10 0.646297E-07 0.110139E-06 + Pulay + GGA : 0.190699E-06 0.800044E-01 0.651464E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : 0.420907E-06 -0.162032E-02 -0.224015E-01 + atom # 272 + Hellmann-Feynman : -0.980464E-01 -0.565965E-01 0.387010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238301E-04 0.135908E-04 -0.168963E-03 + Hartree pot. SCF incomplete : -0.518902E-07 -0.285405E-07 -0.950781E-06 + Pulay + GGA : 0.943050E-01 0.544378E-01 -0.379427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.371766E-02 -0.214511E-02 0.741309E-02 + atom # 273 + Hellmann-Feynman : 0.650686E-02 -0.583748E-01 0.434367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163554E-04 0.112672E-04 -0.636344E-04 + Hartree pot. SCF incomplete : -0.478759E-07 0.273260E-07 0.226700E-06 + Pulay + GGA : -0.605694E-02 0.564293E-01 -0.416718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.433521E-03 -0.193425E-02 0.175859E-01 + atom # 274 + Hellmann-Feynman : 0.228156E-06 0.317915E-02 -0.363112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518517E-09 -0.442583E-05 0.139468E-03 + Hartree pot. SCF incomplete : 0.880057E-10 -0.192061E-07 0.457273E-06 + Pulay + GGA : 0.143450E-06 -0.217421E-02 0.352981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : 0.371175E-06 0.100050E-02 -0.999089E-02 + atom # 275 + Hellmann-Feynman : 0.645586E-03 0.376406E-03 0.605139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379441E-05 -0.251691E-05 0.227761E-03 + Hartree pot. SCF incomplete : 0.108412E-06 0.640381E-07 -0.832256E-07 + Pulay + GGA : -0.377906E-03 -0.194304E-03 -0.585035E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.263994E-03 0.179649E-03 0.203317E-01 + atom # 276 + Hellmann-Feynman : 0.447662E-02 -0.247023E-01 -0.355815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134489E-04 0.898664E-05 0.460333E-04 + Hartree pot. SCF incomplete : 0.134581E-08 0.805692E-07 -0.386764E-06 + Pulay + GGA : -0.606550E-02 0.241836E-01 0.338385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.160233E-02 -0.509648E-03 -0.173843E-01 + atom # 277 + Hellmann-Feynman : 0.217170E-06 -0.430663E-01 0.104155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500143E-09 0.103739E-04 -0.139231E-03 + Hartree pot. SCF incomplete : -0.177206E-09 -0.687575E-08 0.173819E-06 + Pulay + GGA : 0.167952E-06 0.420548E-01 -0.105567E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.384444E-06 -0.100117E-02 -0.155180E-02 + atom # 278 + Hellmann-Feynman : -0.287956E-01 -0.167072E-01 -0.145489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141756E-03 -0.414057E-04 0.580002E-02 + Hartree pot. SCF incomplete : 0.228832E-06 0.130466E-06 0.235124E-06 + Pulay + GGA : 0.281836E-01 0.163505E-01 0.146053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.753532E-03 -0.398000E-03 0.622241E-01 + atom # 279 + Hellmann-Feynman : -0.689231E-01 -0.228619E-01 0.254954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638398E-04 0.103305E-06 0.138824E-02 + Hartree pot. SCF incomplete : -0.592102E-08 -0.695000E-07 0.396783E-06 + Pulay + GGA : 0.657051E-01 0.216784E-01 -0.225080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.328189E-02 -0.118351E-02 0.312629E-01 + atom # 280 + Hellmann-Feynman : 0.214484E-06 -0.273455E-01 -0.172897E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.491755E-09 -0.137755E-03 -0.577154E-02 + Hartree pot. SCF incomplete : 0.763908E-10 -0.145163E-06 0.934842E-07 + Pulay + GGA : 0.860098E-07 0.238136E-01 0.174176E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.300079E-06 -0.366975E-02 0.701703E-02 + atom # 281 + Hellmann-Feynman : -0.751106E-01 0.435045E-01 0.203126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449517E-04 -0.447531E-04 0.516665E-02 + Hartree pot. SCF incomplete : -0.228228E-07 0.112317E-07 -0.174550E-06 + Pulay + GGA : 0.717219E-01 -0.415520E-01 -0.203575E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.334379E-02 0.190774E-02 0.677921E-03 + atom # 282 + Hellmann-Feynman : -0.442456E-01 0.256208E-01 0.145771E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171312E-03 0.579942E-04 -0.213360E-02 + Hartree pot. SCF incomplete : 0.282484E-06 -0.162790E-06 -0.147447E-06 + Pulay + GGA : 0.423873E-01 -0.245492E-01 -0.146335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.202938E-02 0.112937E-02 -0.585644E-01 + atom # 283 + Hellmann-Feynman : -0.876122E-01 0.505685E-01 -0.109092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.577394E-05 -0.295931E-05 0.100428E-03 + Hartree pot. SCF incomplete : 0.146309E-06 -0.814387E-07 -0.395754E-06 + Pulay + GGA : 0.853122E-01 -0.492488E-01 0.108542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.229411E-02 0.131662E-02 -0.450466E-03 + atom # 284 + Hellmann-Feynman : -0.218579E-01 0.366234E-01 -0.258640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299772E-04 -0.291082E-05 -0.144391E-02 + Hartree pot. SCF incomplete : -0.892822E-07 -0.363030E-07 -0.324909E-06 + Pulay + GGA : 0.212675E-01 -0.348726E-01 0.227779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : -0.620504E-03 0.174783E-02 -0.323047E-01 + atom # 285 + Hellmann-Feynman : -0.706625E-01 0.407673E-01 -0.673654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202539E-05 0.150015E-05 -0.192488E-03 + Hartree pot. SCF incomplete : 0.585049E-07 -0.331733E-07 0.112660E-06 + Pulay + GGA : 0.692864E-01 -0.400010E-01 0.651446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.137810E-02 0.767759E-03 -0.224010E-01 + atom # 286 + Hellmann-Feynman : -0.525877E-01 0.303627E-01 0.394767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146744E-05 0.706133E-06 -0.176893E-03 + Hartree pot. SCF incomplete : 0.136217E-07 -0.693378E-08 -0.797502E-06 + Pulay + GGA : 0.502855E-01 -0.290321E-01 -0.385293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.230362E-02 0.133124E-02 0.929647E-02 + atom # 287 + Hellmann-Feynman : -0.472985E-01 0.348344E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187865E-05 -0.203269E-04 -0.636147E-04 + Hartree pot. SCF incomplete : -0.123854E-08 -0.567090E-07 0.226663E-06 + Pulay + GGA : 0.458379E-01 -0.334709E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.145871E-02 0.134304E-02 0.175858E-01 + atom # 288 + Hellmann-Feynman : 0.274417E-02 -0.159132E-02 -0.363115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391027E-05 0.235821E-05 0.139469E-03 + Hartree pot. SCF incomplete : -0.139590E-07 0.785768E-08 0.456611E-06 + Pulay + GGA : -0.187404E-02 0.108982E-02 0.352985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.866203E-03 -0.499132E-03 -0.999024E-02 + atom # 289 + Hellmann-Feynman : -0.329913E-02 0.194253E-02 0.584651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.570893E-04 0.327356E-04 0.235354E-03 + Hartree pot. SCF incomplete : 0.290955E-07 -0.176969E-07 -0.173990E-06 + Pulay + GGA : 0.343374E-02 -0.199423E-02 -0.561672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.775490E-04 -0.189825E-04 0.232135E-01 + atom # 290 + Hellmann-Feynman : -0.191460E-01 0.162025E-01 -0.355812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.779335E-06 -0.156992E-04 0.460303E-04 + Hartree pot. SCF incomplete : 0.730690E-07 -0.387514E-07 -0.387164E-06 + Pulay + GGA : 0.179019E-01 -0.173197E-01 0.338381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.124331E-02 -0.113288E-02 -0.173852E-01 + atom # 291 + Hellmann-Feynman : -0.373207E-01 0.215413E-01 0.104156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940410E-05 -0.582109E-05 -0.139324E-03 + Hartree pot. SCF incomplete : -0.235350E-08 0.411471E-10 0.173758E-06 + Pulay + GGA : 0.364349E-01 -0.210215E-01 -0.105569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.876441E-03 0.513977E-03 -0.155233E-02 + atom # 292 + Hellmann-Feynman : -0.967593E-01 0.557543E-01 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.858621E-04 0.900028E-04 0.591642E-02 + Hartree pot. SCF incomplete : 0.376571E-08 -0.206203E-08 0.417803E-07 + Pulay + GGA : 0.954287E-01 -0.549884E-01 0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.141643E-02 0.855826E-03 0.734773E-01 + atom # 293 + Hellmann-Feynman : -0.542262E-01 -0.483072E-01 0.254950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319498E-04 -0.552459E-04 0.138904E-02 + Hartree pot. SCF incomplete : -0.629152E-07 0.268662E-07 0.397688E-06 + Pulay + GGA : 0.515562E-01 0.461727E-01 -0.225079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.270202E-02 -0.218965E-02 0.312612E-01 + atom # 294 + Hellmann-Feynman : -0.235659E-01 0.134597E-01 -0.172896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132337E-03 0.958859E-04 -0.577499E-02 + Hartree pot. SCF incomplete : -0.121365E-06 0.660274E-07 0.944826E-07 + Pulay + GGA : 0.204975E-01 -0.116876E-01 0.174175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.320082E-02 0.186799E-02 0.701486E-02 + atom # 295 + Hellmann-Feynman : -0.324624E-01 0.251673E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311128E-05 0.219184E-03 0.518297E-02 + Hartree pot. SCF incomplete : 0.254423E-06 -0.256893E-06 -0.117191E-06 + Pulay + GGA : 0.313020E-01 -0.248806E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.116323E-02 0.505553E-03 -0.143516E-02 + atom # 296 + Hellmann-Feynman : -0.571738E-01 -0.107953E+00 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163378E-03 0.911762E-04 -0.235791E-02 + Hartree pot. SCF incomplete : -0.110028E-06 -0.228653E-06 0.417210E-06 + Pulay + GGA : 0.550948E-01 0.104687E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.191566E-02 -0.317585E-02 -0.748937E-01 + atom # 297 + Hellmann-Feynman : -0.973633E-02 0.111740E+00 -0.714908E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166274E-05 -0.253054E-04 0.861227E-04 + Hartree pot. SCF incomplete : -0.535710E-07 -0.128077E-08 -0.403200E-06 + Pulay + GGA : 0.938442E-02 -0.108720E+00 0.735935E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.353624E-03 0.299493E-02 0.218838E-02 + atom # 298 + Hellmann-Feynman : 0.262364E-01 -0.151259E-01 -0.165699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251494E-05 -0.151956E-05 -0.143479E-02 + Hartree pot. SCF incomplete : 0.263540E-08 -0.159310E-08 -0.435830E-06 + Pulay + GGA : -0.239900E-01 0.137880E-01 0.139148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224884E-02 -0.133948E-02 -0.279860E-01 + atom # 299 + Hellmann-Feynman : -0.141503E-01 0.319884E-01 -0.677139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249848E-04 0.224753E-05 -0.212855E-03 + Hartree pot. SCF incomplete : -0.139252E-06 -0.787314E-07 0.112712E-06 + Pulay + GGA : 0.142482E-01 -0.314882E-01 0.655619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : 0.727383E-04 0.502303E-03 -0.217328E-01 + atom # 300 + Hellmann-Feynman : -0.381431E-01 0.805997E-01 0.526995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.734449E-05 -0.188215E-04 -0.217813E-03 + Hartree pot. SCF incomplete : -0.785528E-07 -0.225977E-07 -0.988547E-06 + Pulay + GGA : 0.369003E-01 -0.793608E-01 -0.513670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.125025E-02 0.122011E-02 0.131062E-01 + atom # 301 + Hellmann-Feynman : 0.416127E-01 -0.240174E-01 0.418344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178156E-04 0.992668E-05 -0.503554E-04 + Hartree pot. SCF incomplete : -0.623756E-07 0.353529E-07 0.283756E-06 + Pulay + GGA : -0.381861E-01 0.220399E-01 -0.401775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.340867E-02 -0.196762E-02 0.165192E-01 + atom # 302 + Hellmann-Feynman : 0.411376E-02 0.937358E-01 -0.389510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201134E-04 -0.238745E-04 0.154750E-03 + Hartree pot. SCF incomplete : -0.719335E-07 -0.954536E-07 0.437673E-06 + Pulay + GGA : -0.427764E-02 -0.915076E-01 0.379565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.184068E-03 0.220418E-02 -0.978962E-02 + atom # 303 + Hellmann-Feynman : 0.469778E-01 0.127201E+00 0.586680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.887093E-05 -0.610547E-04 0.209501E-03 + Hartree pot. SCF incomplete : -0.938125E-07 -0.211759E-06 -0.371563E-06 + Pulay + GGA : -0.454570E-01 -0.121478E+00 -0.569240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.151184E-02 0.566154E-02 0.176492E-01 + atom # 304 + Hellmann-Feynman : -0.274481E-01 0.158477E-01 -0.412853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241575E-05 0.175697E-05 0.631815E-04 + Hartree pot. SCF incomplete : 0.755828E-07 -0.490583E-07 -0.148851E-06 + Pulay + GGA : 0.285271E-01 -0.164682E-01 0.394197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.107667E-02 -0.618734E-03 -0.185929E-01 + atom # 305 + Hellmann-Feynman : -0.356876E-01 0.405734E-01 0.241173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162517E-04 -0.320069E-04 -0.136520E-03 + Hartree pot. SCF incomplete : 0.343241E-07 -0.565807E-07 0.153434E-06 + Pulay + GGA : 0.342431E-01 -0.381750E-01 -0.237089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.146065E-02 0.236631E-02 0.394716E-02 + atom # 306 + Hellmann-Feynman : 0.889919E-01 0.561555E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.649029E-03 0.554059E-03 0.534284E-02 + Hartree pot. SCF incomplete : -0.121644E-06 -0.882406E-07 0.244789E-06 + Pulay + GGA : -0.839374E-01 -0.541002E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.570334E-02 0.260920E-02 0.755537E-01 + atom # 307 + Hellmann-Feynman : -0.350556E-01 0.202541E-01 0.111520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126559E-04 -0.725140E-05 0.133219E-02 + Hartree pot. SCF incomplete : -0.169364E-07 0.804721E-08 0.683751E-06 + Pulay + GGA : 0.336364E-01 -0.194045E-01 -0.891886E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.140656E-02 0.842311E-03 0.236646E-01 + atom # 308 + Hellmann-Feynman : -0.273045E-01 -0.204488E-01 -0.190206E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.446998E-03 0.597136E-03 -0.579090E-02 + Hartree pot. SCF incomplete : -0.134650E-06 -0.603238E-07 0.333797E-06 + Pulay + GGA : 0.238498E-01 0.178409E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.390189E-02 -0.201077E-02 0.385392E-02 + atom # 309 + Hellmann-Feynman : -0.139510E+00 -0.803638E-01 0.186805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285418E-03 0.145874E-03 0.533354E-02 + Hartree pot. SCF incomplete : -0.348253E-07 -0.216585E-07 -0.132510E-06 + Pulay + GGA : 0.134086E+00 0.772297E-01 -0.187954E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.513911E-02 -0.298822E-02 -0.615196E-02 + atom # 310 + Hellmann-Feynman : -0.816034E-01 -0.129530E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.389541E-03 0.192989E-03 -0.158849E-02 + Hartree pot. SCF incomplete : -0.912921E-07 0.697115E-07 -0.111020E-06 + Pulay + GGA : 0.789526E-01 0.124756E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.226135E-02 -0.458134E-02 -0.642438E-01 + atom # 311 + Hellmann-Feynman : -0.421585E-01 -0.243456E-01 -0.428100E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264045E-04 0.155673E-04 0.957047E-04 + Hartree pot. SCF incomplete : 0.110464E-06 0.666354E-07 -0.515251E-06 + Pulay + GGA : 0.406790E-01 0.234822E-01 0.446004E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.145294E-02 -0.847727E-03 0.188555E-02 + atom # 312 + Hellmann-Feynman : -0.330515E-01 0.363796E-01 -0.131763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.742657E-06 0.951852E-05 -0.147429E-02 + Hartree pot. SCF incomplete : 0.272189E-07 0.336377E-07 -0.220727E-06 + Pulay + GGA : 0.312605E-01 -0.344137E-01 0.105780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.179025E-02 0.197550E-02 -0.274574E-01 + atom # 313 + Hellmann-Feynman : -0.613949E-01 -0.349979E-01 -0.728804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130241E-04 0.197987E-05 -0.187478E-03 + Hartree pot. SCF incomplete : -0.579410E-07 0.473323E-07 0.131799E-06 + Pulay + GGA : 0.591218E-01 0.359838E-01 0.703690E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.226010E-02 0.987929E-03 -0.253005E-01 + atom # 314 + Hellmann-Feynman : -0.824478E-01 -0.476184E-01 0.561271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456887E-04 0.260680E-04 -0.208724E-03 + Hartree pot. SCF incomplete : 0.151179E-06 0.880065E-07 -0.127191E-05 + Pulay + GGA : 0.812732E-01 0.469410E-01 -0.548345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.112872E-02 -0.651282E-03 0.127160E-01 + atom # 315 + Hellmann-Feynman : -0.158627E-01 0.900699E-03 0.443163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363724E-05 0.530297E-05 -0.591585E-04 + Hartree pot. SCF incomplete : -0.567612E-07 -0.809428E-07 0.266062E-06 + Pulay + GGA : 0.147053E-01 -0.470256E-03 -0.424875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.115379E-02 0.435665E-03 0.182296E-01 + atom # 316 + Hellmann-Feynman : -0.460625E-01 -0.866361E-01 -0.452671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255527E-04 0.262653E-04 0.182465E-03 + Hartree pot. SCF incomplete : 0.204985E-07 0.112705E-07 0.316281E-06 + Pulay + GGA : 0.451242E-01 0.846855E-01 0.439376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.912661E-03 -0.192438E-02 -0.131122E-01 + atom # 317 + Hellmann-Feynman : 0.419138E-01 0.242180E-01 0.685118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269474E-05 -0.202810E-05 0.198433E-03 + Hartree pot. SCF incomplete : 0.741806E-07 0.469703E-07 -0.360293E-06 + Pulay + GGA : -0.407084E-01 -0.234939E-01 -0.669917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.120277E-02 0.722093E-03 0.153997E-01 + atom # 318 + Hellmann-Feynman : -0.152328E-01 -0.663078E-01 -0.498214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207542E-04 0.248589E-04 0.711459E-04 + Hartree pot. SCF incomplete : -0.914678E-08 0.933172E-07 -0.360923E-06 + Pulay + GGA : 0.149128E-01 0.655765E-01 0.477836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.340684E-03 -0.706332E-03 -0.203070E-01 + atom # 319 + Hellmann-Feynman : -0.518968E-01 -0.197917E+00 0.124606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614638E-05 0.315311E-04 -0.142743E-03 + Hartree pot. SCF incomplete : 0.166168E-06 -0.249089E-07 0.251366E-06 + Pulay + GGA : 0.509793E-01 0.193436E+00 -0.127033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.911220E-03 -0.444952E-02 -0.256941E-02 + atom # 320 + Hellmann-Feynman : -0.268198E-01 -0.155669E-01 -0.141743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471926E-03 0.318286E-03 0.503433E-02 + Hartree pot. SCF incomplete : -0.486008E-07 -0.308176E-07 0.351931E-06 + Pulay + GGA : 0.245663E-01 0.142624E-01 0.142433E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.178163E-02 -0.986267E-03 0.740596E-01 + atom # 321 + Hellmann-Feynman : 0.840090E-01 0.934782E-01 0.219013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.413434E-04 0.333816E-04 0.141941E-02 + Hartree pot. SCF incomplete : 0.134945E-06 -0.274633E-07 0.505027E-06 + Pulay + GGA : -0.808704E-01 -0.889086E-01 -0.190179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.318006E-02 0.460291E-02 0.302536E-01 + atom # 322 + Hellmann-Feynman : 0.336526E-01 0.470978E-01 -0.210580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176763E-03 0.954690E-03 -0.606807E-02 + Hartree pot. SCF incomplete : 0.946617E-07 0.628903E-07 0.319289E-06 + Pulay + GGA : -0.355724E-01 -0.489883E-01 0.211126E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.174296E-02 -0.935752E-03 -0.608118E-03 + atom # 323 + Hellmann-Feynman : 0.545781E-02 -0.404422E-01 0.196937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204662E-03 -0.140440E-03 0.518309E-02 + Hartree pot. SCF incomplete : -0.963734E-07 0.346072E-06 -0.119019E-06 + Pulay + GGA : -0.578643E-02 0.392896E-01 -0.197599E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.124051E-03 -0.129270E-02 -0.143444E-02 + atom # 324 + Hellmann-Feynman : -0.153093E+00 -0.568228E-02 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397421E-03 0.179204E-03 -0.158875E-02 + Hartree pot. SCF incomplete : 0.158826E-07 -0.115014E-06 -0.110455E-06 + Pulay + GGA : 0.147635E+00 0.577179E-02 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.506081E-02 0.268597E-03 -0.642464E-01 + atom # 325 + Hellmann-Feynman : 0.919015E-01 -0.643219E-01 -0.714915E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230572E-04 0.117971E-04 0.861537E-04 + Hartree pot. SCF incomplete : -0.306314E-07 -0.442366E-07 -0.401716E-06 + Pulay + GGA : -0.894547E-01 0.624934E-01 0.735955E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.242376E-02 -0.181674E-02 0.218979E-02 + atom # 326 + Hellmann-Feynman : 0.149520E-01 -0.467907E-01 -0.131731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863053E-05 -0.417081E-05 -0.147431E-02 + Hartree pot. SCF incomplete : 0.446038E-07 0.293722E-08 -0.221633E-06 + Pulay + GGA : -0.141088E-01 0.441919E-01 0.105750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.851826E-03 -0.260294E-02 -0.274562E-01 + atom # 327 + Hellmann-Feynman : -0.609970E-01 -0.356920E-01 -0.728797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.789226E-05 0.109244E-04 -0.187572E-03 + Hartree pot. SCF incomplete : 0.111210E-07 -0.746114E-07 0.133428E-06 + Pulay + GGA : 0.607396E-01 0.331872E-01 0.703684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.249497E-03 -0.249394E-02 -0.252997E-01 + atom # 328 + Hellmann-Feynman : 0.507237E-01 -0.733310E-01 0.527001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198256E-04 0.266989E-05 -0.217775E-03 + Hartree pot. SCF incomplete : -0.623041E-07 -0.567048E-07 -0.988530E-06 + Pulay + GGA : -0.502746E-01 0.716379E-01 -0.513677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.429234E-03 -0.169051E-02 0.131056E-01 + atom # 329 + Hellmann-Feynman : -0.717186E-02 -0.141766E-01 0.443159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.668427E-05 0.487478E-08 -0.591501E-04 + Hartree pot. SCF incomplete : -0.961266E-07 -0.760031E-08 0.268782E-06 + Pulay + GGA : 0.696551E-02 0.129583E-01 -0.424870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.199758E-03 -0.121824E-02 0.182302E-01 + atom # 330 + Hellmann-Feynman : -0.980389E-01 0.344219E-02 -0.452678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354075E-04 0.925648E-05 0.182451E-03 + Hartree pot. SCF incomplete : 0.180617E-07 0.133733E-07 0.317749E-06 + Pulay + GGA : 0.958811E-01 -0.327884E-02 0.439384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.212242E-02 0.172616E-03 -0.131115E-01 + atom # 331 + Hellmann-Feynman : 0.133621E+00 -0.228672E-01 0.586699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569214E-04 0.223076E-04 0.209575E-03 + Hartree pot. SCF incomplete : -0.229655E-06 0.261705E-07 -0.372444E-06 + Pulay + GGA : -0.127930E+00 0.213662E-01 -0.569257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.563423E-02 -0.147866E-02 0.176513E-01 + atom # 332 + Hellmann-Feynman : -0.650577E-01 0.199488E-01 -0.498232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108457E-04 -0.299001E-04 0.711774E-04 + Hartree pot. SCF incomplete : 0.868127E-07 -0.555645E-07 -0.363121E-06 + Pulay + GGA : 0.642633E-01 -0.198605E-01 0.477854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.783529E-03 0.583506E-04 -0.203075E-01 + atom # 333 + Hellmann-Feynman : -0.197340E+00 0.540311E-01 0.124612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308937E-04 -0.111703E-04 -0.142803E-03 + Hartree pot. SCF incomplete : 0.604971E-07 0.157170E-06 0.252262E-06 + Pulay + GGA : 0.192994E+00 -0.525721E-01 -0.127037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.431498E-02 0.144789E-02 -0.256819E-02 + atom # 334 + Hellmann-Feynman : 0.931596E-01 0.488159E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775197E-03 0.347857E-03 0.534879E-02 + Hartree pot. SCF incomplete : -0.139093E-06 -0.606667E-07 0.241385E-06 + Pulay + GGA : -0.888553E-01 -0.454725E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.507932E-02 0.369125E-02 0.755544E-01 + atom # 335 + Hellmann-Feynman : 0.122959E+00 0.260019E-01 0.218998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494756E-04 0.191304E-04 0.141918E-02 + Hartree pot. SCF incomplete : 0.439056E-07 0.131823E-06 0.503886E-06 + Pulay + GGA : -0.117469E+00 -0.255074E-01 -0.190164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.553957E-02 0.513787E-03 0.302529E-01 + atom # 336 + Hellmann-Feynman : 0.577335E-01 0.530704E-02 -0.210588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907865E-03 -0.277780E-03 -0.604722E-02 + Hartree pot. SCF incomplete : 0.104624E-06 0.459789E-07 0.318493E-06 + Pulay + GGA : -0.603420E-01 -0.604096E-02 0.211132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.170052E-02 -0.101166E-02 -0.607886E-03 + atom # 337 + Hellmann-Feynman : -0.482971E-01 -0.487217E-01 0.190873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153369E-03 -0.186378E-03 0.519142E-02 + Hartree pot. SCF incomplete : -0.853546E-07 0.495898E-07 -0.301224E-06 + Pulay + GGA : 0.457564E-01 0.478786E-01 -0.191939E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.238745E-02 -0.102943E-02 -0.545949E-02 + atom # 338 + Hellmann-Feynman : -0.122334E+00 -0.147524E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396717E-03 -0.865593E-04 -0.149129E-02 + Hartree pot. SCF incomplete : -0.124931E-08 0.116984E-06 0.389887E-06 + Pulay + GGA : 0.117667E+00 0.143688E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.427001E-02 -0.470088E-03 -0.620419E-01 + atom # 339 + Hellmann-Feynman : 0.731808E-02 -0.125813E+00 -0.151735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335868E-05 0.388168E-04 0.115314E-03 + Hartree pot. SCF incomplete : -0.566143E-07 0.155607E-06 -0.505017E-06 + Pulay + GGA : -0.768219E-02 0.123401E+00 0.148960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.360806E-03 -0.237336E-02 -0.266078E-02 + atom # 340 + Hellmann-Feynman : 0.316778E-02 -0.191599E-01 -0.250063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208362E-04 0.168319E-04 -0.144214E-02 + Hartree pot. SCF incomplete : -0.389252E-07 -0.296313E-07 -0.390795E-06 + Pulay + GGA : -0.301923E-02 0.199851E-01 0.219200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : 0.127672E-03 0.842074E-03 -0.323051E-01 + atom # 341 + Hellmann-Feynman : -0.460240E-01 -0.369859E-01 -0.682217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287664E-05 0.177748E-04 -0.216273E-03 + Hartree pot. SCF incomplete : -0.953326E-07 0.608460E-07 0.138384E-06 + Pulay + GGA : 0.442239E-01 0.362665E-01 0.659653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.180304E-02 -0.701626E-03 -0.227795E-01 + atom # 342 + Hellmann-Feynman : 0.140848E-01 -0.821093E-01 0.405670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828606E-05 0.196947E-04 -0.168759E-03 + Hartree pot. SCF incomplete : 0.347680E-07 -0.500093E-07 -0.104136E-05 + Pulay + GGA : -0.134247E-01 0.800416E-01 -0.396700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.668480E-03 -0.204809E-02 0.879976E-02 + atom # 343 + Hellmann-Feynman : 0.189378E-01 0.674987E-02 0.417890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890739E-05 -0.315866E-05 -0.656878E-04 + Hartree pot. SCF incomplete : 0.341554E-07 0.258560E-07 0.182455E-06 + Pulay + GGA : -0.186581E-01 -0.437257E-02 -0.402012E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.288586E-03 0.237416E-02 0.158124E-01 + atom # 344 + Hellmann-Feynman : 0.274689E-01 -0.938181E-01 -0.478743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159297E-04 0.306717E-04 0.169089E-03 + Hartree pot. SCF incomplete : 0.525199E-07 0.699299E-07 0.281949E-06 + Pulay + GGA : -0.263654E-01 0.920754E-01 0.465790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.111949E-02 -0.171198E-02 -0.127837E-01 + atom # 345 + Hellmann-Feynman : 0.336095E-01 -0.391770E-01 0.765746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322362E-06 -0.362234E-04 0.170083E-03 + Hartree pot. SCF incomplete : -0.157755E-07 0.488346E-07 -0.345038E-06 + Pulay + GGA : -0.325236E-01 0.371686E-01 -0.744300E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.108623E-02 -0.204457E-02 0.216155E-01 + atom # 346 + Hellmann-Feynman : -0.623249E-01 -0.139158E-01 -0.464704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219314E-04 0.213475E-06 0.647330E-04 + Hartree pot. SCF incomplete : 0.766297E-07 -0.126060E-07 -0.192041E-06 + Pulay + GGA : 0.596859E-01 0.156545E-01 0.445782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.261691E-02 0.173891E-02 -0.188579E-01 + atom # 347 + Hellmann-Feynman : 0.123468E-01 -0.379546E-01 0.129027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281585E-05 0.240215E-04 -0.134227E-03 + Hartree pot. SCF incomplete : -0.554614E-08 0.113953E-07 0.156040E-06 + Pulay + GGA : -0.118223E-01 0.376727E-01 -0.131925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.521634E-03 -0.257861E-03 -0.303169E-02 + atom # 348 + Hellmann-Feynman : 0.124957E+00 -0.507418E-01 -0.142576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275326E-03 -0.216274E-02 0.933187E-02 + Hartree pot. SCF incomplete : 0.127915E-06 0.593522E-07 0.444498E-06 + Pulay + GGA : -0.126383E+00 0.547992E-01 0.143222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.170149E-02 0.189467E-02 0.738841E-01 + atom # 349 + Hellmann-Feynman : 0.136384E+00 0.198590E-01 0.316183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722047E-04 0.335267E-04 0.126351E-02 + Hartree pot. SCF incomplete : -0.527668E-07 0.271140E-07 0.274827E-06 + Pulay + GGA : -0.132322E+00 -0.188092E-01 -0.282841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.398980E-02 0.108333E-02 0.346051E-01 + atom # 350 + Hellmann-Feynman : 0.198650E+00 -0.544948E-01 -0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159031E-02 -0.187171E-02 -0.614499E-02 + Hartree pot. SCF incomplete : 0.212645E-07 0.926236E-07 0.365856E-06 + Pulay + GGA : -0.187759E+00 0.516217E-01 0.189005E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.124808E-01 -0.474473E-02 0.915759E-02 + atom # 351 + Hellmann-Feynman : 0.496668E-01 -0.285225E-01 0.181347E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.505055E-05 -0.157649E-04 0.529379E-02 + Hartree pot. SCF incomplete : -0.345369E-07 0.145767E-07 -0.201270E-07 + Pulay + GGA : -0.486712E-01 0.279452E-01 -0.182489E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : 0.990579E-03 -0.593140E-03 -0.611729E-02 + atom # 352 + Hellmann-Feynman : -0.219395E-01 0.127883E-01 0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251826E-03 -0.186153E-03 -0.183613E-02 + Hartree pot. SCF incomplete : -0.210604E-06 0.121492E-06 0.225851E-07 + Pulay + GGA : 0.210726E-01 -0.122862E-01 -0.146042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.615310E-03 0.316045E-03 -0.601595E-01 + atom # 353 + Hellmann-Feynman : 0.797392E-02 -0.459515E-02 -0.583202E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522995E-05 -0.262348E-05 0.110338E-03 + Hartree pot. SCF incomplete : -0.601840E-07 0.388270E-07 -0.504563E-06 + Pulay + GGA : -0.857762E-02 0.493580E-02 0.600924E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.598525E-03 0.338064E-03 0.188202E-02 + atom # 354 + Hellmann-Feynman : -0.208014E-01 -0.372625E-01 -0.258680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175176E-04 -0.245858E-04 -0.144397E-02 + Hartree pot. SCF incomplete : 0.738124E-07 -0.648994E-07 -0.325201E-06 + Pulay + GGA : 0.195423E-01 0.358118E-01 0.227819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.124153E-02 -0.147539E-02 -0.323054E-01 + atom # 355 + Hellmann-Feynman : 0.446749E-01 -0.258079E-01 -0.633834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.885473E-05 -0.482529E-05 -0.229936E-03 + Hartree pot. SCF incomplete : -0.370576E-07 0.199909E-07 0.119095E-07 + Pulay + GGA : -0.431773E-01 0.249142E-01 0.611851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.150638E-02 -0.898463E-03 -0.222131E-01 + atom # 356 + Hellmann-Feynman : 0.980471E-01 -0.565965E-01 0.387010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238299E-04 0.135908E-04 -0.168963E-03 + Hartree pot. SCF incomplete : 0.518003E-07 -0.290012E-07 -0.950830E-06 + Pulay + GGA : -0.943062E-01 0.544377E-01 -0.379427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.371721E-02 -0.214521E-02 0.741305E-02 + atom # 357 + Hellmann-Feynman : -0.650638E-02 -0.583746E-01 0.434367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163555E-04 0.112672E-04 -0.636344E-04 + Hartree pot. SCF incomplete : 0.478496E-07 0.274580E-07 0.226795E-06 + Pulay + GGA : 0.605545E-02 0.564288E-01 -0.416718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.434521E-03 -0.193450E-02 0.175860E-01 + atom # 358 + Hellmann-Feynman : -0.141375E-01 0.817025E-02 -0.379360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258471E-04 -0.148059E-04 0.138398E-03 + Hartree pot. SCF incomplete : -0.127964E-07 0.574287E-08 0.295409E-06 + Pulay + GGA : 0.141773E-01 -0.819342E-02 0.368213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.655922E-04 -0.379782E-04 -0.110079E-01 + atom # 359 + Hellmann-Feynman : -0.644831E-03 0.376410E-03 0.605139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379465E-05 -0.251691E-05 0.227761E-03 + Hartree pot. SCF incomplete : -0.108289E-06 0.643275E-07 -0.829750E-07 + Pulay + GGA : 0.376753E-03 -0.194103E-03 -0.585035E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.264392E-03 0.179854E-03 0.203316E-01 + atom # 360 + Hellmann-Feynman : -0.447613E-02 -0.247021E-01 -0.355815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134490E-04 0.898667E-05 0.460333E-04 + Hartree pot. SCF incomplete : -0.120814E-08 0.806122E-07 -0.386728E-06 + Pulay + GGA : 0.606392E-02 0.241832E-01 0.338385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.160124E-02 -0.509809E-03 -0.173843E-01 + atom # 361 + Hellmann-Feynman : 0.203173E-01 -0.117081E-01 0.125671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149069E-04 -0.904992E-05 -0.144399E-03 + Hartree pot. SCF incomplete : -0.126687E-06 0.686026E-07 0.172713E-06 + Pulay + GGA : -0.169237E-01 0.975758E-02 -0.124583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.340831E-02 -0.195951E-02 0.943519E-03 + atom # 362 + Hellmann-Feynman : 0.287963E-01 -0.167072E-01 -0.145489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141756E-03 -0.414057E-04 0.580002E-02 + Hartree pot. SCF incomplete : -0.228619E-06 0.130451E-06 0.234939E-06 + Pulay + GGA : -0.281847E-01 0.163506E-01 0.146053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.753190E-03 -0.397829E-03 0.622240E-01 + atom # 363 + Hellmann-Feynman : 0.689236E-01 -0.228617E-01 0.254954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638400E-04 0.103298E-06 0.138824E-02 + Hartree pot. SCF incomplete : 0.623088E-08 -0.694501E-07 0.396805E-06 + Pulay + GGA : -0.657066E-01 0.216778E-01 -0.225080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.328085E-02 -0.118390E-02 0.312629E-01 + atom # 364 + Hellmann-Feynman : -0.113481E-01 0.643422E-02 -0.185443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134893E-02 -0.757614E-03 -0.665362E-02 + Hartree pot. SCF incomplete : 0.154962E-06 -0.955721E-07 0.160468E-06 + Pulay + GGA : 0.128995E-01 -0.732850E-02 0.186916E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.290046E-02 -0.165199E-02 0.807148E-02 + atom # 365 + Hellmann-Feynman : 0.415877E-06 0.574831E-01 0.181346E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.451281E-09 -0.246675E-04 0.529372E-02 + Hartree pot. SCF incomplete : -0.113212E-09 -0.452159E-07 -0.191362E-07 + Pulay + GGA : -0.443332E-06 -0.563363E-01 -0.182488E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.280200E-07 0.112211E-02 -0.611867E-02 + atom # 366 + Hellmann-Feynman : 0.442465E-01 0.256208E-01 0.145771E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171312E-03 0.579942E-04 -0.213360E-02 + Hartree pot. SCF incomplete : -0.282653E-06 -0.162692E-06 -0.147427E-06 + Pulay + GGA : -0.423882E-01 -0.245491E-01 -0.146335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.202934E-02 0.112949E-02 -0.585644E-01 + atom # 367 + Hellmann-Feynman : 0.417408E-06 0.918652E-02 -0.583321E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496811E-09 0.637086E-05 0.110321E-03 + Hartree pot. SCF incomplete : -0.330204E-10 -0.660260E-07 -0.504838E-06 + Pulay + GGA : -0.388096E-06 -0.989139E-02 0.601034E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.287825E-07 -0.698564E-03 0.188114E-02 + atom # 368 + Hellmann-Feynman : 0.413443E-06 0.135004E-04 -0.311964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500073E-09 0.626901E-07 -0.143605E-02 + Hartree pot. SCF incomplete : 0.833686E-10 -0.262074E-08 0.134563E-06 + Pulay + GGA : -0.109674E-05 -0.545702E-04 0.283035E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.683718E-06 -0.410097E-04 -0.303644E-01 + atom # 369 + Hellmann-Feynman : 0.706634E-01 0.407673E-01 -0.673654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202560E-05 0.150014E-05 -0.192488E-03 + Hartree pot. SCF incomplete : -0.586034E-07 -0.334274E-07 0.112546E-06 + Pulay + GGA : -0.692873E-01 -0.400008E-01 0.651446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.137803E-02 0.767903E-03 -0.224010E-01 + atom # 370 + Hellmann-Feynman : 0.420993E-06 0.113210E+00 0.387013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.499593E-09 -0.275878E-04 -0.168955E-03 + Hartree pot. SCF incomplete : -0.120120E-09 0.627388E-07 -0.950182E-06 + Pulay + GGA : -0.447518E-06 -0.108887E+00 -0.379430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.271444E-07 0.429467E-02 0.741265E-02 + atom # 371 + Hellmann-Feynman : 0.414112E-06 0.467733E-05 0.343166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.499983E-09 -0.319299E-06 -0.365779E-04 + Hartree pot. SCF incomplete : 0.179314E-09 0.130210E-08 0.261028E-06 + Pulay + GGA : -0.111482E-05 -0.409638E-05 -0.328395E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.701033E-06 0.262950E-06 0.147343E-01 + atom # 372 + Hellmann-Feynman : -0.274330E-02 -0.159133E-02 -0.363115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391047E-05 0.235821E-05 0.139469E-03 + Hartree pot. SCF incomplete : 0.141648E-07 0.803937E-08 0.456577E-06 + Pulay + GGA : 0.187311E-02 0.108991E-02 0.352985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.866268E-03 -0.499051E-03 -0.999023E-02 + atom # 373 + Hellmann-Feynman : 0.427184E-06 -0.702361E-03 0.605147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520957E-09 0.407625E-05 0.227616E-03 + Hartree pot. SCF incomplete : 0.422326E-10 -0.127855E-06 -0.894232E-07 + Pulay + GGA : -0.405496E-06 0.413324E-03 -0.585051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.212096E-07 -0.285089E-03 0.203242E-01 + atom # 374 + Hellmann-Feynman : 0.415448E-06 -0.153751E-04 -0.296864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501917E-09 0.295401E-06 0.143757E-04 + Hartree pot. SCF incomplete : -0.901223E-10 0.108999E-08 -0.482622E-06 + Pulay + GGA : -0.111904E-05 0.148005E-04 0.278261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.704181E-06 -0.278190E-06 -0.185892E-01 + atom # 375 + Hellmann-Feynman : 0.373216E-01 0.215413E-01 0.104156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940390E-05 -0.582109E-05 -0.139324E-03 + Hartree pot. SCF incomplete : 0.214115E-08 0.112444E-09 0.173583E-06 + Pulay + GGA : -0.364358E-01 -0.210213E-01 -0.105569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.876385E-03 0.514113E-03 -0.155230E-02 + atom # 376 + Hellmann-Feynman : 0.395834E-06 0.331057E-01 -0.145490E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.651166E-09 0.204516E-03 0.580036E-02 + Hartree pot. SCF incomplete : -0.122429E-09 -0.264332E-06 0.236112E-06 + Pulay + GGA : -0.379976E-06 -0.324080E-01 0.146054E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : 0.150843E-07 0.902001E-03 0.622219E-01 + atom # 377 + Hellmann-Feynman : 0.416336E-06 -0.181247E-04 0.318522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504338E-09 0.923228E-08 0.142000E-02 + Hartree pot. SCF incomplete : 0.760151E-10 -0.258044E-08 0.393636E-06 + Pulay + GGA : -0.113489E-05 0.531068E-04 -0.286534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.718985E-06 0.349887E-04 0.334083E-01 + atom # 378 + Hellmann-Feynman : 0.235667E-01 0.134596E-01 -0.172896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132337E-03 0.958860E-04 -0.577499E-02 + Hartree pot. SCF incomplete : 0.121565E-06 0.659054E-07 0.941990E-07 + Pulay + GGA : -0.204985E-01 -0.116876E-01 0.174175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.320071E-02 0.186805E-02 0.701484E-02 + atom # 379 + Hellmann-Feynman : -0.664658E-01 -0.172223E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.684469E-04 0.197762E-03 0.519122E-02 + Hartree pot. SCF incomplete : 0.331491E-08 -0.105405E-06 -0.299914E-06 + Pulay + GGA : 0.644682E-01 0.154389E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.206608E-02 -0.158579E-02 -0.546079E-02 + atom # 380 + Hellmann-Feynman : -0.400499E-06 -0.252162E-01 0.145459E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.642096E-09 0.249812E-03 -0.183575E-02 + Hartree pot. SCF incomplete : 0.941229E-11 -0.239511E-06 0.234212E-07 + Pulay + GGA : 0.837734E-06 0.242118E-01 -0.146042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.436602E-06 -0.754844E-03 -0.601570E-01 + atom # 381 + Hellmann-Feynman : -0.105295E+00 0.692294E-01 -0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.349563E-04 -0.160268E-04 0.115260E-03 + Hartree pot. SCF incomplete : 0.110332E-06 -0.127674E-06 -0.507463E-06 + Pulay + GGA : 0.103031E+00 -0.683512E-01 0.148972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.222879E-02 0.862078E-03 -0.266122E-02 + atom # 382 + Hellmann-Feynman : -0.426401E-01 0.641106E-03 -0.258656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124882E-04 0.274663E-04 -0.144392E-02 + Hartree pot. SCF incomplete : -0.129727E-07 0.942349E-07 -0.325210E-06 + Pulay + GGA : 0.407918E-01 -0.106845E-02 0.227795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.186077E-02 -0.399785E-03 -0.323055E-01 + atom # 383 + Hellmann-Feynman : -0.370026E-06 0.515806E-01 -0.633831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484813E-09 0.105739E-04 -0.229916E-03 + Hartree pot. SCF incomplete : -0.592479E-10 -0.452696E-07 0.133254E-07 + Pulay + GGA : 0.413941E-06 -0.498801E-01 0.611848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : 0.433717E-07 0.171105E-02 -0.222127E-01 + atom # 384 + Hellmann-Feynman : -0.640591E-01 0.532302E-01 0.405663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213625E-04 -0.288830E-05 -0.168773E-03 + Hartree pot. SCF incomplete : -0.238920E-07 0.567868E-07 -0.104021E-05 + Pulay + GGA : 0.625970E-01 -0.516227E-01 -0.396695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.144076E-02 0.160463E-02 0.879818E-02 + atom # 385 + Hellmann-Feynman : -0.538105E-01 0.235529E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182351E-04 0.800485E-05 -0.636053E-04 + Hartree pot. SCF incomplete : 0.486496E-07 0.261157E-07 0.224356E-06 + Pulay + GGA : 0.519002E-01 -0.229697E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.189205E-02 0.591226E-03 0.175855E-01 + atom # 386 + Hellmann-Feynman : -0.370288E-06 -0.163455E-01 -0.379352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494545E-09 0.299586E-04 0.138418E-03 + Hartree pot. SCF incomplete : 0.102403E-09 -0.167769E-07 0.297666E-06 + Pulay + GGA : 0.456432E-06 0.163901E-01 0.368206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.857512E-07 0.744811E-04 -0.110073E-01 + atom # 387 + Hellmann-Feynman : -0.171261E-01 0.487207E-01 0.765749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308200E-04 0.176078E-04 0.170030E-03 + Hartree pot. SCF incomplete : 0.367296E-07 -0.335417E-07 -0.342712E-06 + Pulay + GGA : 0.159053E-01 -0.467359E-01 -0.744309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.125157E-02 0.200233E-02 0.216095E-01 + atom # 388 + Hellmann-Feynman : -0.236232E-01 0.846162E-02 -0.355810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142186E-04 0.769618E-05 0.460862E-04 + Hartree pot. SCF incomplete : 0.675813E-07 -0.436842E-07 -0.388204E-06 + Pulay + GGA : 0.239677E-01 -0.682508E-02 0.338381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.358839E-03 0.164419E-02 -0.173838E-01 + atom # 389 + Hellmann-Feynman : -0.378943E-06 0.234431E-01 0.125671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507529E-09 0.168300E-04 -0.144361E-03 + Hartree pot. SCF incomplete : 0.744717E-10 -0.145011E-06 0.170807E-06 + Pulay + GGA : 0.613441E-06 -0.195190E-01 -0.124586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.234064E-06 0.394074E-02 0.940940E-03 + atom # 390 + Hellmann-Feynman : 0.187212E-01 0.133378E+00 -0.142579E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206796E-02 0.916778E-03 0.934893E-02 + Hartree pot. SCF incomplete : 0.117275E-06 0.868367E-07 0.452072E-06 + Pulay + GGA : -0.158791E-01 -0.136669E+00 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.774251E-03 -0.237455E-02 0.738964E-01 + atom # 391 + Hellmann-Feynman : 0.147034E-01 0.711094E-01 0.254958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317818E-04 0.551486E-04 0.138800E-02 + Hartree pot. SCF incomplete : -0.574274E-07 0.377942E-07 0.395372E-06 + Pulay + GGA : -0.141563E-01 -0.676689E-01 -0.225085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.578895E-03 0.349564E-02 0.312619E-01 + atom # 392 + Hellmann-Feynman : -0.379662E-06 -0.132628E-01 -0.185441E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462094E-09 0.157039E-02 -0.665583E-02 + Hartree pot. SCF incomplete : 0.712041E-10 0.179461E-06 0.167591E-06 + Pulay + GGA : 0.504914E-06 0.150633E-01 0.186914E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.124861E-06 0.337107E-02 0.807143E-02 + atom # 393 + Hellmann-Feynman : -0.830405E-02 -0.103336E+00 0.200714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121963E-04 0.239784E-03 0.491230E-02 + Hartree pot. SCF incomplete : -0.214557E-06 -0.121076E-06 -0.333508E-06 + Pulay + GGA : 0.726783E-02 0.988581E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.102424E-02 -0.423821E-02 -0.443114E-02 + atom # 394 + Hellmann-Feynman : -0.740173E-01 -0.983901E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158758E-03 0.325305E-03 -0.149093E-02 + Hartree pot. SCF incomplete : 0.988529E-07 -0.573743E-07 0.390713E-06 + Pulay + GGA : 0.713525E-01 0.945384E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.250597E-02 -0.352652E-02 -0.620424E-01 + atom # 395 + Hellmann-Feynman : 0.105821E+00 -0.563727E-01 -0.100955E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494751E-04 0.177303E-04 0.817308E-04 + Hartree pot. SCF incomplete : 0.637580E-07 -0.280456E-07 -0.604924E-06 + Pulay + GGA : -0.104086E+00 0.555375E-01 0.127638E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.168517E-02 -0.817497E-03 0.274951E-02 + atom # 396 + Hellmann-Feynman : -0.150139E-01 0.123547E-01 -0.250064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.417927E-05 -0.265217E-04 -0.144214E-02 + Hartree pot. SCF incomplete : -0.429126E-07 -0.209936E-07 -0.392508E-06 + Pulay + GGA : 0.158399E-01 -0.127017E-01 0.219200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.830125E-03 -0.373497E-03 -0.323059E-01 + atom # 397 + Hellmann-Feynman : -0.550126E-01 -0.213994E-01 -0.682227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136035E-04 -0.108240E-04 -0.216279E-03 + Hartree pot. SCF incomplete : 0.582960E-08 -0.115462E-06 0.137249E-06 + Pulay + GGA : 0.535149E-01 0.201559E-01 0.659664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.148404E-02 -0.125443E-02 -0.227796E-01 + atom # 398 + Hellmann-Feynman : 0.121393E+00 -0.110567E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520960E-04 0.104939E-04 -0.192385E-03 + Hartree pot. SCF incomplete : -0.918899E-08 -0.273788E-07 -0.977843E-06 + Pulay + GGA : -0.118294E+00 0.108058E-01 -0.483440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.304677E-02 -0.240448E-03 0.134049E-01 + atom # 399 + Hellmann-Feynman : 0.152997E-01 0.130371E-01 0.417892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203968E-05 0.876091E-05 -0.656603E-04 + Hartree pot. SCF incomplete : 0.390647E-07 0.174125E-07 0.183544E-06 + Pulay + GGA : -0.131013E-01 -0.139830E-01 -0.402014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.220046E-02 -0.937160E-03 0.158119E-01 + atom # 400 + Hellmann-Feynman : -0.675145E-01 0.707136E-01 -0.478721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343742E-04 -0.121560E-05 0.169028E-03 + Hartree pot. SCF incomplete : 0.897149E-07 0.114334E-07 0.282102E-06 + Pulay + GGA : 0.665574E-01 -0.688870E-01 0.465769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.922578E-03 0.182544E-02 -0.127828E-01 + atom # 401 + Hellmann-Feynman : -0.841569E-01 0.505505E-01 0.775755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.430399E-05 -0.600546E-04 0.153522E-03 + Hartree pot. SCF incomplete : -0.179009E-07 0.100106E-07 -0.145425E-06 + Pulay + GGA : 0.814063E-01 -0.490172E-01 -0.755971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.274632E-02 0.147328E-02 0.199380E-01 + atom # 402 + Hellmann-Feynman : -0.432117E-01 -0.470356E-01 -0.464699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108319E-04 0.195095E-04 0.647717E-04 + Hartree pot. SCF incomplete : 0.277745E-07 0.754137E-07 -0.195690E-06 + Pulay + GGA : 0.433970E-01 0.438813E-01 0.445776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.196232E-03 -0.313472E-02 -0.188585E-01 + atom # 403 + Hellmann-Feynman : -0.266947E-01 0.296990E-01 0.129029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197718E-04 -0.150696E-04 -0.134204E-03 + Hartree pot. SCF incomplete : 0.882136E-08 -0.571866E-08 0.153103E-06 + Pulay + GGA : 0.267062E-01 -0.290899E-01 -0.131927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.312644E-04 0.593972E-03 -0.303181E-02 + atom # 404 + Hellmann-Feynman : 0.294952E-01 0.159895E+00 -0.148487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.692576E-03 0.350272E-02 0.220734E-02 + Hartree pot. SCF incomplete : 0.217948E-06 0.628769E-06 0.787179E-06 + Pulay + GGA : -0.437998E-01 -0.169520E+00 0.149000E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.136119E-01 -0.612155E-02 0.534798E-01 + atom # 405 + Hellmann-Feynman : 0.853885E-01 0.108158E+00 0.316186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765540E-05 -0.794325E-04 0.126325E-02 + Hartree pot. SCF incomplete : -0.161178E-08 -0.582577E-07 0.276853E-06 + Pulay + GGA : -0.824838E-01 -0.105102E+00 -0.282845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.289710E-02 0.297664E-02 0.346046E-01 + atom # 406 + Hellmann-Feynman : 0.523700E-01 0.199034E+00 -0.187455E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895817E-03 0.233423E-02 -0.624466E-02 + Hartree pot. SCF incomplete : 0.927801E-07 -0.327171E-07 0.366287E-06 + Pulay + GGA : -0.493610E-01 -0.188152E+00 0.188996E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.211323E-02 0.132163E-01 0.916804E-02 + atom # 407 + Hellmann-Feynman : -0.938048E-01 0.447221E-01 0.200710E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230262E-03 -0.137741E-03 0.491245E-02 + Hartree pot. SCF incomplete : -0.207947E-06 -0.130105E-06 -0.335591E-06 + Pulay + GGA : 0.894112E-01 -0.433858E-01 -0.201644E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.416351E-02 0.119843E-02 -0.443158E-02 + atom # 408 + Hellmann-Feynman : -0.171043E-01 -0.972581E-02 0.145436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400425E-03 0.190185E-03 -0.107546E-02 + Hartree pot. SCF incomplete : 0.225156E-07 0.120217E-07 0.143474E-07 + Pulay + GGA : 0.153874E-01 0.873264E-02 -0.146007E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.131639E-02 -0.802972E-03 -0.581578E-01 + atom # 409 + Hellmann-Feynman : 0.408725E-02 0.119822E+00 -0.100893E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961633E-05 -0.511695E-04 0.817162E-04 + Hartree pot. SCF incomplete : 0.579772E-08 0.728274E-07 -0.604453E-06 + Pulay + GGA : -0.393542E-02 -0.117915E+00 0.127585E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.142219E-03 0.185555E-02 0.275024E-02 + atom # 410 + Hellmann-Feynman : -0.580828E-01 -0.335187E-01 -0.267220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823200E-05 -0.479338E-05 -0.146396E-02 + Hartree pot. SCF incomplete : -0.188641E-06 -0.110584E-06 -0.393937E-06 + Pulay + GGA : 0.563175E-01 0.324577E-01 0.234992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.177375E-02 -0.106591E-02 -0.336926E-01 + atom # 411 + Hellmann-Feynman : 0.221633E-01 0.127790E-01 -0.687782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262194E-04 -0.147302E-04 -0.208013E-03 + Hartree pot. SCF incomplete : -0.131017E-06 -0.754490E-07 0.280413E-06 + Pulay + GGA : -0.218227E-01 -0.126120E-01 0.664696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : 0.314241E-03 0.152220E-03 -0.232944E-01 + atom # 412 + Hellmann-Feynman : 0.511202E-01 0.110667E+00 0.497034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167847E-04 -0.506768E-04 -0.192401E-03 + Hartree pot. SCF incomplete : -0.317236E-07 0.660051E-08 -0.982979E-06 + Pulay + GGA : -0.497888E-01 -0.107854E+00 -0.483436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.131458E-02 0.276170E-02 0.134044E-01 + atom # 413 + Hellmann-Feynman : 0.347423E-01 0.200781E-01 0.423406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293138E-05 -0.199300E-05 -0.679071E-04 + Hartree pot. SCF incomplete : 0.107204E-06 0.612070E-07 0.242192E-06 + Pulay + GGA : -0.334722E-01 -0.193442E-01 -0.404845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.126729E-02 0.732024E-03 0.184927E-01 + atom # 414 + Hellmann-Feynman : 0.490745E-01 0.283427E-01 -0.509209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.817602E-05 -0.443488E-05 0.186008E-03 + Hartree pot. SCF incomplete : 0.364431E-07 0.227895E-07 0.576038E-06 + Pulay + GGA : -0.488572E-01 -0.282169E-01 0.496179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.209255E-03 0.121393E-03 -0.128438E-01 + atom # 415 + Hellmann-Feynman : 0.168486E-02 -0.981280E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493825E-04 0.330048E-04 0.153498E-03 + Hartree pot. SCF incomplete : -0.146860E-08 -0.190616E-07 -0.144186E-06 + Pulay + GGA : -0.175685E-02 0.950226E-01 -0.755985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.121379E-03 -0.307248E-02 0.199387E-01 + atom # 416 + Hellmann-Feynman : -0.332356E-01 -0.191825E-01 -0.470871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129184E-05 0.109810E-05 0.422188E-04 + Hartree pot. SCF incomplete : -0.235990E-07 -0.152339E-07 -0.172912E-06 + Pulay + GGA : 0.328248E-01 0.189467E-01 0.451291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.409547E-03 -0.234699E-03 -0.195372E-01 + atom # 417 + Hellmann-Feynman : 0.104494E+00 0.603390E-01 0.512016E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213328E-04 -0.126555E-04 -0.136227E-03 + Hartree pot. SCF incomplete : 0.239880E-07 0.128101E-07 0.322055E-06 + Pulay + GGA : -0.102055E+00 -0.589227E-01 -0.542997E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.241808E-02 0.140364E-02 -0.323397E-02 + atom # 418 + Hellmann-Feynman : 0.153272E+00 -0.548365E-01 -0.148488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335594E-02 -0.106663E-02 0.216797E-02 + Hartree pot. SCF incomplete : 0.652132E-06 -0.128323E-06 0.791190E-06 + Pulay + GGA : -0.168720E+00 0.472873E-01 0.149002E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.120914E-01 -0.861594E-02 0.535578E-01 + atom # 419 + Hellmann-Feynman : -0.491758E-01 -0.283843E-01 0.373589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616988E-04 0.356948E-04 0.146002E-02 + Hartree pot. SCF incomplete : -0.480184E-07 -0.265733E-07 0.498070E-06 + Pulay + GGA : 0.457629E-01 0.264558E-01 -0.346682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.335126E-02 -0.189285E-02 0.283679E-01 + atom # 420 + Hellmann-Feynman : 0.407251E+00 0.235018E+00 -0.147317E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119419E-02 0.701847E-03 -0.275575E-02 + Hartree pot. SCF incomplete : -0.149457E-06 -0.869112E-07 0.204256E-06 + Pulay + GGA : -0.399719E+00 -0.230662E+00 0.147592E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.872666E-02 0.505793E-02 -0.770948E-05 + atom # 421 + Hellmann-Feynman : -0.106711E+00 0.617868E-01 0.190679E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195652E-03 -0.131687E-03 0.496445E-02 + Hartree pot. SCF incomplete : -0.881466E-07 0.497872E-07 -0.260681E-06 + Pulay + GGA : 0.101717E+00 -0.589060E-01 -0.191838E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.479863E-02 0.274917E-02 -0.662219E-02 + atom # 422 + Hellmann-Feynman : -0.275746E-01 0.160256E-01 0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350587E-03 -0.243275E-03 -0.265105E-03 + Hartree pot. SCF incomplete : 0.996162E-07 -0.565141E-07 0.759578E-06 + Pulay + GGA : 0.260842E-01 -0.151668E-01 -0.146133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.113979E-02 0.615478E-03 -0.593914E-01 + atom # 423 + Hellmann-Feynman : 0.708801E-01 -0.409183E-01 0.335560E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272801E-04 0.160509E-04 0.668048E-04 + Hartree pot. SCF incomplete : 0.133822E-08 0.301759E-08 -0.626839E-06 + Pulay + GGA : -0.699361E-01 0.403655E-01 -0.291134E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.916690E-03 -0.536829E-03 0.450880E-02 + atom # 424 + Hellmann-Feynman : -0.480581E-01 -0.236985E-01 -0.178582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246611E-04 0.120671E-05 -0.146313E-02 + Hartree pot. SCF incomplete : -0.114280E-06 0.205092E-07 -0.735940E-06 + Pulay + GGA : 0.449584E-01 0.220116E-01 0.149100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.312445E-02 -0.168568E-02 -0.309452E-01 + atom # 425 + Hellmann-Feynman : -0.878808E-01 0.507307E-01 -0.772693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126307E-05 0.111028E-05 -0.202280E-03 + Hartree pot. SCF incomplete : -0.193167E-07 0.102195E-07 0.191078E-07 + Pulay + GGA : 0.849359E-01 -0.490592E-01 0.743523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.294618E-02 0.167261E-02 -0.293727E-01 + atom # 426 + Hellmann-Feynman : 0.137387E+00 -0.793349E-01 0.517401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326555E-04 0.186069E-04 -0.209067E-03 + Hartree pot. SCF incomplete : -0.543682E-07 0.321686E-07 -0.953127E-06 + Pulay + GGA : -0.133705E+00 0.772099E-01 -0.502451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.364943E-02 -0.210632E-02 0.147403E-01 + atom # 427 + Hellmann-Feynman : 0.551083E-02 0.233455E-01 0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118290E-04 -0.663550E-05 -0.614176E-04 + Hartree pot. SCF incomplete : 0.156137E-06 -0.203492E-08 0.150747E-06 + Pulay + GGA : -0.502426E-02 -0.240119E-01 -0.418231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.498555E-03 -0.673104E-03 0.172582E-01 + atom # 428 + Hellmann-Feynman : -0.574597E-01 0.331819E-01 -0.533340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145870E-04 -0.816783E-05 0.184097E-03 + Hartree pot. SCF incomplete : -0.626985E-07 0.366411E-07 0.462854E-06 + Pulay + GGA : 0.560751E-01 -0.323825E-01 0.518168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.137009E-02 0.791212E-03 -0.149873E-01 + atom # 429 + Hellmann-Feynman : 0.219303E-02 -0.124713E-02 0.827717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107398E-04 0.578750E-05 0.105383E-03 + Hartree pot. SCF incomplete : -0.663628E-07 0.368494E-07 -0.761603E-07 + Pulay + GGA : -0.306659E-02 0.177914E-02 -0.802832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.884370E-03 0.537833E-03 0.249901E-01 + atom # 430 + Hellmann-Feynman : 0.654090E-01 -0.187694E-01 -0.504176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607556E-05 0.118189E-05 0.651139E-04 + Hartree pot. SCF incomplete : 0.116538E-07 -0.184946E-09 -0.430045E-06 + Pulay + GGA : -0.629879E-01 0.174920E-01 0.482785E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.241503E-02 -0.127627E-02 -0.213264E-01 + atom # 431 + Hellmann-Feynman : -0.453580E-01 0.262124E-01 0.125461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393768E-04 -0.231202E-04 -0.105040E-03 + Hartree pot. SCF incomplete : 0.604695E-08 -0.282047E-08 0.201378E-06 + Pulay + GGA : 0.441635E-01 -0.255141E-01 -0.125200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.115516E-02 0.675171E-03 0.155664E-03 + atom # 432 + Hellmann-Feynman : 0.952334E+00 -0.549774E+00 -0.133347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.526280E-02 -0.300960E-02 0.405780E-03 + Hartree pot. SCF incomplete : 0.341031E-06 -0.197826E-06 0.875429E-06 + Pulay + GGA : -0.920346E+00 0.531372E+00 0.134873E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : 0.372512E-01 -0.214124E-01 0.152912E+00 + atom # 433 + Hellmann-Feynman : -0.308444E+00 -0.141633E+00 0.179593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270189E-03 -0.448524E-03 0.123685E-02 + Hartree pot. SCF incomplete : -0.239252E-08 -0.723667E-07 0.414336E-06 + Pulay + GGA : 0.300795E+00 0.135854E+00 -0.161454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.791915E-02 -0.622731E-02 0.193763E-01 + atom # 434 + Hellmann-Feynman : -0.443750E+00 0.256011E+00 -0.313769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454597E-02 -0.259346E-02 -0.883058E-02 + Hartree pot. SCF incomplete : -0.177310E-06 0.101574E-06 -0.392514E-06 + Pulay + GGA : 0.404911E+00 -0.233589E+00 0.299704E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.342924E-01 0.198286E-01 -0.149480E+00 + atom # 435 + Hellmann-Feynman : 0.181791E-01 0.663904E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221946E-03 -0.678086E-04 0.519132E-02 + Hartree pot. SCF incomplete : -0.893644E-07 0.436978E-07 -0.301542E-06 + Pulay + GGA : -0.187220E-01 -0.637727E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.321039E-03 0.254997E-02 -0.546025E-02 + atom # 436 + Hellmann-Feynman : -0.483123E-01 0.113474E+00 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237883E-03 -0.361318E-03 -0.149129E-02 + Hartree pot. SCF incomplete : -0.102324E-06 -0.603736E-07 0.395614E-06 + Pulay + GGA : 0.463101E-01 -0.109239E+00 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.176438E-02 0.387296E-02 -0.620425E-01 + atom # 437 + Hellmann-Feynman : 0.112596E+00 0.565514E-01 -0.151757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315955E-04 -0.217053E-04 0.115263E-03 + Hartree pot. SCF incomplete : -0.163603E-06 -0.294297E-07 -0.505522E-06 + Pulay + GGA : -0.110697E+00 -0.550418E-01 0.148980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.186753E-02 0.148785E-02 -0.266205E-02 + atom # 438 + Hellmann-Feynman : 0.135630E-01 -0.782820E-02 -0.141906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140804E-04 0.805561E-05 -0.145757E-02 + Hartree pot. SCF incomplete : 0.776332E-07 -0.489985E-07 -0.758051E-06 + Pulay + GGA : -0.137026E-01 0.786695E-02 0.115642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.153612E-03 0.467598E-04 -0.277220E-01 + atom # 439 + Hellmann-Feynman : 0.900237E-02 0.583056E-01 -0.682220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165039E-04 -0.577600E-05 -0.216307E-03 + Hartree pot. SCF incomplete : -0.101462E-06 0.504717E-07 0.140183E-06 + Pulay + GGA : -0.930459E-02 -0.564307E-01 0.659657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.318825E-03 0.186915E-02 -0.227789E-01 + atom # 440 + Hellmann-Feynman : 0.781198E-01 0.288556E-01 0.405664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130616E-04 -0.172497E-04 -0.168804E-03 + Hartree pot. SCF incomplete : 0.612157E-07 -0.483687E-08 -0.103932E-05 + Pulay + GGA : -0.759984E-01 -0.283900E-01 -0.396696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.210847E-02 0.448327E-03 0.879831E-02 + atom # 441 + Hellmann-Feynman : 0.663635E-01 -0.383122E-01 0.455588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271974E-05 0.114340E-05 -0.720748E-04 + Hartree pot. SCF incomplete : 0.531456E-07 -0.292399E-07 0.156181E-06 + Pulay + GGA : -0.656865E-01 0.379220E-01 -0.438133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.674312E-03 -0.389085E-03 0.173834E-01 + atom # 442 + Hellmann-Feynman : 0.949844E-01 0.231031E-01 -0.478712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184421E-04 -0.288590E-04 0.169029E-03 + Hartree pot. SCF incomplete : -0.335829E-07 -0.858987E-07 0.277606E-06 + Pulay + GGA : -0.929237E-01 -0.231880E-01 0.465761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.204219E-02 -0.113860E-03 -0.127814E-01 + atom # 443 + Hellmann-Feynman : 0.507451E-01 -0.951048E-02 0.765742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310970E-04 0.173321E-04 0.170012E-03 + Hartree pot. SCF incomplete : -0.492298E-07 -0.151094E-07 -0.341733E-06 + Pulay + GGA : -0.484377E-01 0.961728E-02 -0.744293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.233847E-02 0.124122E-03 0.216177E-01 + atom # 444 + Hellmann-Feynman : -0.189748E-01 0.109564E-01 -0.483820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195657E-05 0.148812E-05 0.604568E-04 + Hartree pot. SCF incomplete : -0.114599E-07 0.117286E-07 -0.252085E-06 + Pulay + GGA : 0.172388E-01 -0.995320E-02 0.462005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.173804E-02 0.100474E-02 -0.217548E-01 + atom # 445 + Hellmann-Feynman : 0.390460E-01 0.828721E-02 0.129029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225724E-04 -0.101874E-04 -0.134166E-03 + Hartree pot. SCF incomplete : -0.943671E-08 -0.515867E-08 0.153144E-06 + Pulay + GGA : -0.385330E-01 -0.858870E-02 -0.131926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.490418E-03 -0.311679E-03 -0.303111E-02 + atom # 446 + Hellmann-Feynman : 0.106259E+00 -0.831589E-01 -0.142578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176280E-02 0.140696E-02 0.932877E-02 + Hartree pot. SCF incomplete : 0.164776E-07 -0.144693E-06 0.444597E-06 + Pulay + GGA : -0.110488E+00 0.823400E-01 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.246591E-02 0.587843E-03 0.739085E-01 + atom # 447 + Hellmann-Feynman : 0.733432E-01 -0.423634E-01 0.241604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255820E-03 0.147344E-03 0.124342E-02 + Hartree pot. SCF incomplete : -0.542648E-07 0.303862E-07 0.440774E-06 + Pulay + GGA : -0.705370E-01 0.407856E-01 -0.216419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.255040E-02 -0.143046E-02 0.264284E-01 + atom # 448 + Hellmann-Feynman : 0.146335E+00 -0.145062E+00 -0.187471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243433E-02 -0.416021E-03 -0.617431E-02 + Hartree pot. SCF incomplete : -0.713540E-07 -0.737671E-07 0.366968E-06 + Pulay + GGA : -0.138400E+00 0.137075E+00 0.189005E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.103695E-01 -0.840305E-02 0.916323E-02 + atom # 449 + Hellmann-Feynman : 0.751115E-01 0.435043E-01 0.203126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449513E-04 -0.447531E-04 0.516665E-02 + Hartree pot. SCF incomplete : 0.227849E-07 0.111114E-07 -0.174568E-06 + Pulay + GGA : -0.717237E-01 -0.415519E-01 -0.203575E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.334293E-02 0.190768E-02 0.677895E-03 + atom # 450 + Hellmann-Feynman : -0.650006E-01 0.103629E+00 0.141816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327606E-04 -0.248280E-03 -0.235798E-02 + Hartree pot. SCF incomplete : -0.148061E-06 0.211740E-06 0.413959E-06 + Pulay + GGA : 0.632131E-01 -0.100198E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.175497E-02 0.318342E-02 -0.748976E-01 + atom # 451 + Hellmann-Feynman : 0.876131E-01 0.505683E-01 -0.109092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.577345E-05 -0.295933E-05 0.100428E-03 + Hartree pot. SCF incomplete : -0.146112E-06 -0.814464E-07 -0.395568E-06 + Pulay + GGA : -0.853139E-01 -0.492487E-01 0.108542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.229331E-02 0.131652E-02 -0.450287E-03 + atom # 452 + Hellmann-Feynman : 0.218588E-01 0.366234E-01 -0.258640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299776E-04 -0.291081E-05 -0.144391E-02 + Hartree pot. SCF incomplete : 0.895474E-07 -0.362574E-07 -0.325043E-06 + Pulay + GGA : -0.212695E-01 -0.348726E-01 0.227780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : 0.619302E-03 0.174786E-02 -0.323047E-01 + atom # 453 + Hellmann-Feynman : 0.347854E-01 -0.378283E-02 -0.677121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141125E-04 0.209997E-04 -0.212843E-03 + Hartree pot. SCF incomplete : 0.696108E-09 0.158394E-06 0.112432E-06 + Pulay + GGA : -0.343761E-01 0.340454E-02 0.655601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.423363E-03 -0.357136E-03 -0.217324E-01 + atom # 454 + Hellmann-Feynman : 0.525885E-01 0.303625E-01 0.394767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146792E-05 0.706132E-06 -0.176893E-03 + Hartree pot. SCF incomplete : -0.140553E-07 -0.680267E-08 -0.797399E-06 + Pulay + GGA : -0.502873E-01 -0.290321E-01 -0.385293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.230274E-02 0.133112E-02 0.929652E-02 + atom # 455 + Hellmann-Feynman : 0.472994E-01 0.348344E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187816E-05 -0.203269E-04 -0.636147E-04 + Hartree pot. SCF incomplete : 0.125507E-08 -0.567132E-07 0.226767E-06 + Pulay + GGA : -0.458400E-01 -0.334709E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.145746E-02 0.134308E-02 0.175858E-01 + atom # 456 + Hellmann-Feynman : 0.790959E-01 -0.504385E-01 -0.389511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107251E-04 0.295015E-04 0.154792E-03 + Hartree pot. SCF incomplete : -0.459822E-07 0.109821E-06 0.439279E-06 + Pulay + GGA : -0.770849E-01 0.494667E-01 0.379565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.200027E-02 -0.942162E-03 -0.979021E-02 + atom # 457 + Hellmann-Feynman : 0.330002E-02 0.194235E-02 0.584651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570897E-04 0.327356E-04 0.235354E-03 + Hartree pot. SCF incomplete : -0.291660E-07 -0.177169E-07 -0.173718E-06 + Pulay + GGA : -0.343544E-02 -0.199415E-02 -0.561672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.783594E-04 -0.190791E-04 0.232135E-01 + atom # 458 + Hellmann-Feynman : 0.191469E-01 0.162026E-01 -0.355812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778864E-06 -0.156992E-04 0.460303E-04 + Hartree pot. SCF incomplete : -0.729278E-07 -0.388205E-07 -0.386967E-06 + Pulay + GGA : -0.179036E-01 -0.173196E-01 0.338381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.124240E-02 -0.113277E-02 -0.173852E-01 + atom # 459 + Hellmann-Feynman : 0.529700E-01 0.106224E-01 0.241182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191709E-04 0.293870E-04 -0.136482E-03 + Hartree pot. SCF incomplete : -0.701785E-07 -0.574467E-08 0.157722E-06 + Pulay + GGA : -0.501783E-01 -0.105556E-01 -0.237096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.277245E-02 0.961472E-04 0.394944E-02 + atom # 460 + Hellmann-Feynman : 0.967602E-01 0.557541E-01 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.858629E-04 0.900027E-04 0.591642E-02 + Hartree pot. SCF incomplete : -0.349851E-08 -0.195784E-08 0.418741E-07 + Pulay + GGA : -0.954305E-01 -0.549884E-01 0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.141562E-02 0.855722E-03 0.734773E-01 + atom # 461 + Hellmann-Feynman : 0.542270E-01 -0.483071E-01 0.254950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319503E-04 -0.552459E-04 0.138904E-02 + Hartree pot. SCF incomplete : 0.628372E-07 0.270619E-07 0.397671E-06 + Pulay + GGA : -0.515579E-01 0.461728E-01 -0.225079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.270116E-02 -0.218959E-02 0.312612E-01 + atom # 462 + Hellmann-Feynman : -0.392727E-02 0.336437E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.724965E-03 0.113641E-03 -0.579690E-02 + Hartree pot. SCF incomplete : 0.160066E-07 0.144979E-06 0.328152E-06 + Pulay + GGA : 0.339568E-02 -0.293456E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.193386E-03 0.441192E-02 0.384952E-02 + atom # 463 + Hellmann-Feynman : 0.664652E-01 -0.172223E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.684471E-04 0.197762E-03 0.519122E-02 + Hartree pot. SCF incomplete : -0.326747E-08 -0.105285E-06 -0.299855E-06 + Pulay + GGA : -0.644670E-01 0.154388E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.206665E-02 -0.158582E-02 -0.546078E-02 + atom # 464 + Hellmann-Feynman : 0.571731E-01 -0.107953E+00 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163377E-03 0.911762E-04 -0.235791E-02 + Hartree pot. SCF incomplete : 0.110114E-06 -0.228649E-06 0.417469E-06 + Pulay + GGA : -0.550936E-01 0.104687E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.191628E-02 -0.317558E-02 -0.748937E-01 + atom # 465 + Hellmann-Feynman : 0.105294E+00 0.692294E-01 -0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349561E-04 -0.160268E-04 0.115260E-03 + Hartree pot. SCF incomplete : -0.110258E-06 -0.127673E-06 -0.507417E-06 + Pulay + GGA : -0.103030E+00 -0.683511E-01 0.148972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.222936E-02 0.862120E-03 -0.266122E-02 + atom # 466 + Hellmann-Feynman : 0.426412E-01 0.641113E-03 -0.258656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124884E-04 0.274663E-04 -0.144392E-02 + Hartree pot. SCF incomplete : 0.131183E-07 0.943162E-07 -0.325232E-06 + Pulay + GGA : -0.407942E-01 -0.106812E-02 0.227795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.185948E-02 -0.399448E-03 -0.323055E-01 + atom # 467 + Hellmann-Feynman : 0.141497E-01 0.319884E-01 -0.677139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249852E-04 0.224754E-05 -0.212855E-03 + Hartree pot. SCF incomplete : 0.138747E-06 -0.788478E-07 0.112841E-06 + Pulay + GGA : -0.142469E-01 -0.314879E-01 0.655619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : -0.721616E-04 0.502588E-03 -0.217328E-01 + atom # 468 + Hellmann-Feynman : 0.640585E-01 0.532302E-01 0.405663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213623E-04 -0.288828E-05 -0.168773E-03 + Hartree pot. SCF incomplete : 0.239231E-07 0.567579E-07 -0.104010E-05 + Pulay + GGA : -0.625958E-01 -0.516227E-01 -0.396695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.144132E-02 0.160459E-02 0.879818E-02 + atom # 469 + Hellmann-Feynman : 0.538117E-01 0.235529E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182349E-04 0.800485E-05 -0.636053E-04 + Hartree pot. SCF incomplete : -0.486352E-07 0.263773E-07 0.224127E-06 + Pulay + GGA : -0.519025E-01 -0.229698E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.189083E-02 0.591149E-03 0.175855E-01 + atom # 470 + Hellmann-Feynman : -0.411445E-02 0.937358E-01 -0.389510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201138E-04 -0.238745E-04 0.154750E-03 + Hartree pot. SCF incomplete : 0.719742E-07 -0.952236E-07 0.437610E-06 + Pulay + GGA : 0.427892E-02 -0.915074E-01 0.379565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.184656E-03 0.220443E-02 -0.978960E-02 + atom # 471 + Hellmann-Feynman : 0.171255E-01 0.487207E-01 0.765749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308202E-04 0.176078E-04 0.170030E-03 + Hartree pot. SCF incomplete : -0.365367E-07 -0.340394E-07 -0.342769E-06 + Pulay + GGA : -0.159041E-01 -0.467359E-01 -0.744309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.125211E-02 0.200232E-02 0.216093E-01 + atom # 472 + Hellmann-Feynman : 0.236243E-01 0.846163E-02 -0.355810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142184E-04 0.769619E-05 0.460862E-04 + Hartree pot. SCF incomplete : -0.677900E-07 -0.436594E-07 -0.388315E-06 + Pulay + GGA : -0.239701E-01 -0.682502E-02 0.338381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.360140E-03 0.164426E-02 -0.173838E-01 + atom # 473 + Hellmann-Feynman : 0.356869E-01 0.405734E-01 0.241173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162522E-04 -0.320069E-04 -0.136520E-03 + Hartree pot. SCF incomplete : -0.345229E-07 -0.565607E-07 0.153324E-06 + Pulay + GGA : -0.342418E-01 -0.381748E-01 -0.237089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.146129E-02 0.236654E-02 0.394717E-02 + atom # 474 + Hellmann-Feynman : -0.187218E-01 0.133378E+00 -0.142579E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206796E-02 0.916778E-03 0.934893E-02 + Hartree pot. SCF incomplete : -0.117257E-06 0.866350E-07 0.451885E-06 + Pulay + GGA : 0.158803E-01 -0.136669E+00 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.773658E-03 -0.237455E-02 0.738964E-01 + atom # 475 + Hellmann-Feynman : -0.147023E-01 0.711094E-01 0.254958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317816E-04 0.551486E-04 0.138800E-02 + Hartree pot. SCF incomplete : 0.572348E-07 0.378599E-07 0.395193E-06 + Pulay + GGA : 0.141538E-01 -0.676692E-01 -0.225085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.580219E-03 0.349534E-02 0.312619E-01 + atom # 476 + Hellmann-Feynman : 0.273038E-01 -0.204488E-01 -0.190206E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.446999E-03 0.597136E-03 -0.579090E-02 + Hartree pot. SCF incomplete : 0.134520E-06 -0.602910E-07 0.333931E-06 + Pulay + GGA : -0.238485E-01 0.178411E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.390248E-02 -0.201057E-02 0.385391E-02 + atom # 477 + Hellmann-Feynman : -0.227376E-06 -0.123076E+00 0.190683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.451206E-09 0.206853E-03 0.496432E-02 + Hartree pot. SCF incomplete : -0.102447E-09 -0.107425E-06 -0.255547E-06 + Pulay + GGA : 0.423470E-07 0.117305E+00 -0.191841E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : -0.185583E-06 -0.556435E-02 -0.662147E-02 + atom # 478 + Hellmann-Feynman : 0.740169E-01 -0.983901E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158758E-03 0.325305E-03 -0.149093E-02 + Hartree pot. SCF incomplete : -0.986441E-07 -0.573295E-07 0.390537E-06 + Pulay + GGA : -0.713517E-01 0.945383E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.250639E-02 -0.352659E-02 -0.620424E-01 + atom # 479 + Hellmann-Feynman : -0.220564E-06 0.818591E-01 0.335274E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466973E-09 -0.311658E-04 0.667635E-04 + Hartree pot. SCF incomplete : 0.656004E-10 0.107845E-08 -0.630443E-06 + Pulay + GGA : 0.129091E-06 -0.807788E-01 -0.290869E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.918743E-07 0.104907E-02 0.450662E-02 + atom # 480 + Hellmann-Feynman : -0.285880E-06 0.156721E-01 -0.141919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523463E-09 -0.163055E-04 -0.145757E-02 + Hartree pot. SCF incomplete : -0.473396E-10 0.901264E-07 -0.761047E-06 + Pulay + GGA : 0.408905E-06 -0.158763E-01 0.115654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.122454E-06 -0.220364E-03 -0.277227E-01 + atom # 481 + Hellmann-Feynman : 0.550122E-01 -0.213994E-01 -0.682227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136033E-04 -0.108240E-04 -0.216279E-03 + Hartree pot. SCF incomplete : -0.569407E-08 -0.115477E-06 0.137167E-06 + Pulay + GGA : -0.535141E-01 0.201559E-01 0.659664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.148444E-02 -0.125446E-02 -0.227795E-01 + atom # 482 + Hellmann-Feynman : -0.209755E-06 0.158664E+00 0.517404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500285E-09 -0.378280E-04 -0.209081E-03 + Hartree pot. SCF incomplete : 0.410725E-11 -0.616575E-07 -0.948874E-06 + Pulay + GGA : -0.174896E-06 -0.154411E+00 -0.502453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.385147E-06 0.421445E-02 0.147407E-01 + atom # 483 + Hellmann-Feynman : -0.278859E-06 0.766397E-01 0.455584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516574E-09 -0.347903E-05 -0.720706E-04 + Hartree pot. SCF incomplete : 0.453223E-11 0.578185E-07 0.156285E-06 + Pulay + GGA : -0.119520E-07 -0.758579E-01 -0.438129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.291323E-06 0.778355E-03 0.173835E-01 + atom # 484 + Hellmann-Feynman : 0.675141E-01 0.707136E-01 -0.478721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343740E-04 -0.121562E-05 0.169028E-03 + Hartree pot. SCF incomplete : -0.896502E-07 0.114402E-07 0.282214E-06 + Pulay + GGA : -0.665566E-01 -0.688871E-01 0.465769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.922988E-03 0.182535E-02 -0.127828E-01 + atom # 485 + Hellmann-Feynman : -0.207742E-06 0.254299E-02 0.827721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484910E-09 -0.128543E-04 0.105390E-03 + Hartree pot. SCF incomplete : -0.293412E-10 -0.735672E-07 -0.768718E-07 + Pulay + GGA : -0.119310E-06 -0.352308E-02 -0.802835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.327566E-06 -0.993015E-03 0.249909E-01 + atom # 486 + Hellmann-Feynman : -0.278167E-06 -0.219116E-01 -0.483818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520394E-09 -0.183538E-05 0.604791E-04 + Hartree pot. SCF incomplete : -0.604901E-10 -0.128951E-07 -0.251612E-06 + Pulay + GGA : 0.532822E-07 0.199071E-01 0.462005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.225465E-06 -0.200628E-02 -0.217532E-01 + atom # 487 + Hellmann-Feynman : 0.266943E-01 0.296990E-01 0.129029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197716E-04 -0.150696E-04 -0.134204E-03 + Hartree pot. SCF incomplete : -0.871027E-08 -0.581542E-08 0.152978E-06 + Pulay + GGA : -0.267054E-01 -0.290900E-01 -0.131927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.308515E-04 0.593907E-03 -0.303181E-02 + atom # 488 + Hellmann-Feynman : -0.217120E-06 0.109957E+01 -0.133349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.575310E-09 0.608201E-02 0.353935E-03 + Hartree pot. SCF incomplete : 0.377256E-10 0.388459E-06 0.871165E-06 + Pulay + GGA : 0.286726E-06 -0.106264E+01 0.134874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.690687E-07 0.430103E-01 0.152871E+00 + atom # 489 + Hellmann-Feynman : -0.279776E-06 0.846793E-01 0.241583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531011E-09 -0.295096E-03 0.124552E-02 + Hartree pot. SCF incomplete : 0.591806E-10 -0.633430E-07 0.442707E-06 + Pulay + GGA : 0.581303E-06 -0.813993E-01 -0.216403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.301055E-06 0.298487E-02 0.264265E-01 + atom # 490 + Hellmann-Feynman : -0.523704E-01 0.199034E+00 -0.187455E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.895817E-03 0.233423E-02 -0.624466E-02 + Hartree pot. SCF incomplete : -0.929597E-07 -0.331021E-07 0.365981E-06 + Pulay + GGA : 0.493618E-01 -0.188152E+00 0.188996E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.211286E-02 0.132162E-01 0.916805E-02 + atom # 491 + Hellmann-Feynman : -0.128010E+00 -0.737336E-01 0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592495E-04 -0.531712E-04 0.474534E-02 + Hartree pot. SCF incomplete : 0.273629E-07 0.124096E-07 -0.413121E-06 + Pulay + GGA : 0.125313E+00 0.721730E-01 -0.199550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.275629E-02 -0.161381E-02 -0.391060E-02 + atom # 492 + Hellmann-Feynman : -0.124998E-06 -0.316956E-01 0.145541E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619760E-09 0.363837E-03 -0.265055E-03 + Hartree pot. SCF incomplete : -0.264351E-10 0.114969E-06 0.761113E-06 + Pulay + GGA : 0.109336E-06 0.299723E-01 -0.146133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.163078E-07 -0.135936E-02 -0.593929E-01 + atom # 493 + Hellmann-Feynman : -0.136273E+00 -0.787004E-01 0.230648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438155E-04 0.255333E-04 0.584979E-04 + Hartree pot. SCF incomplete : 0.205525E-06 0.119381E-06 -0.895929E-06 + Pulay + GGA : 0.133188E+00 0.769101E-01 -0.232258E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.304090E-02 -0.176458E-02 -0.103385E-03 + atom # 494 + Hellmann-Feynman : -0.445637E-01 -0.297550E-01 -0.178553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112336E-04 -0.221603E-04 -0.146308E-02 + Hartree pot. SCF incomplete : -0.383913E-07 -0.112607E-06 -0.736351E-06 + Pulay + GGA : 0.415894E-01 0.278506E-01 0.149073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.298553E-02 -0.192665E-02 -0.309444E-01 + atom # 495 + Hellmann-Feynman : -0.103348E-06 -0.101486E+00 -0.772706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489639E-09 -0.116805E-05 -0.202224E-03 + Hartree pot. SCF incomplete : 0.112639E-09 -0.227169E-07 0.188268E-07 + Pulay + GGA : 0.156680E-06 0.980566E-01 0.743534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : 0.529553E-07 -0.343102E-02 -0.293739E-01 + atom # 496 + Hellmann-Feynman : -0.387223E-01 -0.223789E-01 0.531401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298762E-04 0.169724E-04 -0.220215E-03 + Hartree pot. SCF incomplete : 0.801918E-07 0.456509E-07 -0.101968E-05 + Pulay + GGA : 0.377891E-01 0.218415E-01 -0.519022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.903238E-03 -0.520371E-03 0.121572E-01 + atom # 497 + Hellmann-Feynman : 0.229857E-01 -0.686905E-02 0.435557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516769E-06 0.130063E-04 -0.614241E-04 + Hartree pot. SCF incomplete : 0.711881E-07 0.137021E-06 0.150918E-06 + Pulay + GGA : -0.233187E-01 0.762459E-02 -0.418237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.332395E-03 0.768681E-03 0.172583E-01 + atom # 498 + Hellmann-Feynman : -0.100944E-06 -0.663520E-01 -0.533349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470025E-09 0.170883E-04 0.184129E-03 + Hartree pot. SCF incomplete : 0.103012E-09 -0.697404E-07 0.465800E-06 + Pulay + GGA : -0.340278E-07 0.647536E-01 0.518176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.135339E-06 -0.158141E-02 -0.149878E-01 + atom # 499 + Hellmann-Feynman : -0.135114E+00 -0.779856E-01 0.632629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822740E-04 0.471847E-04 0.194967E-03 + Hartree pot. SCF incomplete : 0.291540E-06 0.169155E-06 -0.509178E-08 + Pulay + GGA : 0.130585E+00 0.753996E-01 -0.609291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.444670E-02 -0.253870E-02 0.235330E-01 + atom # 500 + Hellmann-Feynman : 0.164776E-01 0.660259E-01 -0.504174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232976E-05 -0.522067E-05 0.651648E-04 + Hartree pot. SCF incomplete : 0.768713E-08 0.684845E-08 -0.431376E-06 + Pulay + GGA : -0.163732E-01 -0.632894E-01 0.482783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.102110E-03 0.273132E-02 -0.213264E-01 + atom # 501 + Hellmann-Feynman : -0.106507E-06 -0.524024E-01 0.125448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.488652E-09 0.451451E-04 -0.105045E-03 + Hartree pot. SCF incomplete : 0.717833E-10 0.584893E-08 0.198156E-06 + Pulay + GGA : 0.920691E-07 0.510306E-01 -0.125189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.148548E-07 -0.132671E-02 0.154658E-03 + atom # 502 + Hellmann-Feynman : 0.328601E+01 0.189683E+01 -0.828172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294853E-01 -0.169744E-01 0.510394E-01 + Hartree pot. SCF incomplete : 0.419645E-06 0.241776E-06 -0.478302E-06 + Pulay + GGA : -0.438136E+01 -0.252933E+01 0.696654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.112484E+01 -0.649474E+00 -0.126414E+01 + atom # 503 + Hellmann-Feynman : -0.276866E+00 -0.196304E+00 0.179587E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523291E-03 -0.980766E-05 0.123589E-02 + Hartree pot. SCF incomplete : -0.624530E-07 0.368834E-07 0.416712E-06 + Pulay + GGA : 0.268000E+00 0.192633E+00 -0.161447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.938882E-02 -0.368092E-02 0.193759E-01 + atom # 504 + Hellmann-Feynman : -0.119897E-06 -0.512764E+00 -0.313749E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484364E-09 0.532603E-02 -0.895209E-02 + Hartree pot. SCF incomplete : -0.209412E-10 -0.206266E-06 -0.390064E-06 + Pulay + GGA : 0.907007E-07 0.467868E+00 0.299697E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : -0.297014E-07 -0.395705E-01 -0.149472E+00 + atom # 505 + Hellmann-Feynman : -0.784858E-07 -0.326325E-03 -0.377756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130714E-08 0.339005E-03 -0.618578E-01 + Hartree pot. SCF incomplete : -0.643897E-11 0.392899E-09 0.544733E-05 + Pulay + GGA : 0.906161E-07 -0.631646E-04 0.400071E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.134310E-07 -0.504838E-04 0.356111E+01 + atom # 506 + Hellmann-Feynman : 0.718293E-10 0.178411E-05 0.107510E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920741E-10 0.110433E-04 -0.547630E+00 + Hartree pot. SCF incomplete : 0.589982E-11 -0.178867E-09 -0.205004E-04 + Pulay + GGA : 0.274178E-08 0.250081E-05 -0.916607E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.291158E-08 0.153280E-04 0.103730E+01 + atom # 507 + Hellmann-Feynman : -0.292496E-08 -0.928670E-04 0.123571E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220470E-09 -0.130350E-04 -0.100992E+00 + Hartree pot. SCF incomplete : -0.664438E-12 0.194638E-08 0.644644E-05 + Pulay + GGA : 0.662061E-09 0.214083E-03 -0.139812E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : -0.248404E-08 0.108183E-03 -0.263397E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2425E-06 + | Change of sum of eigenvalues : 0.2091E-03 eV + | Change of total energy : 0.1140E-06 eV + | Change of forces : 0.2188E+00 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 97 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 551.418 s 551.433 s + | Charge density & force component update : 447.510 s 447.539 s + | Density mixing : 0.070 s 0.024 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.619 s 26.621 s + | Hartree pot. SCF incomplete forces : 18.175 s 18.175 s + | Integration : 24.626 s 24.628 s + | Solution of K.-S. eqns. : 34.258 s 34.264 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 213.465 MB (on task 2 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.437 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 98 + + Date : 20240613, Time : 160519.746 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997440 + | Charge integration error : -0.0000002560 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.162091E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.150221E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.162097E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077158 eV/Angstrom + | Dipole correction potential jump : -0.08255306 eV + Time summed over all CPUs for potential: real work 12445.732 s, elapsed 13389.947 s + | RMS charge density error from multipole expansion : 0.425816E-01 + | Average real-space part of the electrostatic potential : -0.24869906 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11772.045 s, elapsed 12565.155 s + | Time get_set_full_local_matrix_scalapack: 1.974978 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.844 s + Finished solving standard eigenproblem + | Time : 21.399 s + Finished back-transformation of eigenvectors + | Time : 3.056 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00523523 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238169 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507372 eV (relative to internal zero) + | Occupation number: 0.98177638 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730798 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730836 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.81126826 Ha -13298606.64026542 eV + | XC energy correction : -34227.75969933 Ha -931384.72975202 eV + | XC potential correction : 44477.61864063 Ha 1210297.58247462 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88015281 Ha 26201.30206564 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013892 Ha -0.00378012 eV + | --------------------------- + | Total energy : -839808.60689869 Ha -22852354.90872961 eV + | Total energy, T -> 0 : -839808.60703761 Ha -22852354.91250972 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.60717652 Ha -22852354.91628984 eV + + Derived energy quantities: + | Kinetic energy : 852309.83435650 Ha 23192530.61580591 eV + | Electrostatic energy : -1657890.68155586 Ha -45113500.79478348 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389178 Ha -2.28281144 eV + | Sum of eigenvalues per atom : -26229.99337330 eV + | Total energy (T->0) per atom : -45073.67832842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67833588 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.883091 s + Time summed over all CPUs for getting density from density matrix: real work 18075.234 s, elapsed 19201.607 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.309 s + | Time get_set_full_local_matrix_scalapack: 1.946140 s + Evaluating density matrix + Finished density matrix calculation + | Time : 79.585 s + | Time get_set_full_local_matrix_scalapack: 3.837854 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : 0.918411E-07 0.147978E+00 0.198686E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.555326E-10 0.496910E-04 0.474532E-02 + Hartree pot. SCF incomplete : 0.185004E-09 -0.216130E-07 -0.667826E-06 + Pulay + GGA : -0.312998E-06 -0.144867E+00 -0.199551E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : -0.221028E-06 0.316031E-02 -0.391024E-02 + atom # 2 + Hellmann-Feynman : 0.275746E-01 0.160255E-01 0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.350587E-03 -0.243275E-03 -0.265106E-03 + Hartree pot. SCF incomplete : -0.827181E-07 -0.466158E-07 0.918023E-06 + Pulay + GGA : -0.260843E-01 -0.151667E-01 -0.146133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.113970E-02 0.615491E-03 -0.593911E-01 + atom # 3 + Hellmann-Feynman : 0.945612E-07 0.157363E+00 0.230678E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149379E-10 -0.502693E-04 0.584844E-04 + Hartree pot. SCF incomplete : 0.119189E-09 -0.164368E-06 -0.703664E-06 + Pulay + GGA : -0.145536E-06 -0.153809E+00 -0.232287E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.508403E-07 0.350378E-02 -0.103073E-03 + atom # 4 + Hellmann-Feynman : -0.964151E-08 0.258090E-04 -0.165430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163400E-10 -0.474038E-07 -0.144209E-02 + Hartree pot. SCF incomplete : -0.128256E-10 0.309092E-09 -0.103697E-05 + Pulay + GGA : -0.398584E-06 -0.671368E-04 0.139555E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.408222E-06 -0.413748E-04 -0.273177E-01 + atom # 5 + Hellmann-Feynman : 0.878808E-01 0.507306E-01 -0.772692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126307E-05 0.111053E-05 -0.202280E-03 + Hartree pot. SCF incomplete : 0.351872E-07 0.203526E-07 -0.427620E-06 + Pulay + GGA : -0.849358E-01 -0.490591E-01 0.743522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.294623E-02 0.167259E-02 -0.293727E-01 + atom # 6 + Hellmann-Feynman : 0.991291E-07 0.447166E-01 0.531399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155443E-10 -0.346929E-04 -0.220216E-03 + Hartree pot. SCF incomplete : -0.220489E-10 -0.179109E-07 -0.837690E-06 + Pulay + GGA : -0.143011E-05 -0.436376E-01 -0.519023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.133098E-05 0.104425E-02 0.121552E-01 + atom # 7 + Hellmann-Feynman : -0.897550E-08 -0.401146E-05 0.522245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.782469E-12 -0.443065E-06 -0.799277E-04 + Hartree pot. SCF incomplete : 0.271665E-10 0.730190E-08 -0.275908E-06 + Pulay + GGA : -0.831040E-06 0.433806E-05 -0.501001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.839989E-06 -0.109166E-06 0.211632E-01 + atom # 8 + Hellmann-Feynman : 0.574598E-01 0.331818E-01 -0.533339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145870E-04 -0.816757E-05 0.184097E-03 + Hartree pot. SCF incomplete : 0.633011E-07 0.370823E-07 0.213092E-06 + Pulay + GGA : -0.560752E-01 -0.323825E-01 0.518168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.137010E-02 0.791237E-03 -0.149872E-01 + atom # 9 + Hellmann-Feynman : 0.962698E-07 0.156034E+00 0.632620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131121E-10 -0.954440E-04 0.195062E-03 + Hartree pot. SCF incomplete : 0.304263E-09 -0.269871E-06 -0.219457E-06 + Pulay + GGA : -0.104532E-05 -0.150774E+00 -0.609283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.948738E-06 0.516396E-02 0.235319E-01 + atom # 10 + Hellmann-Feynman : -0.132572E-07 -0.969429E-05 -0.406052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378643E-11 0.343941E-06 0.377516E-04 + Hartree pot. SCF incomplete : -0.125020E-09 -0.332352E-09 -0.278192E-06 + Pulay + GGA : -0.348515E-06 0.977722E-05 0.387363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.361901E-06 0.426548E-06 -0.186517E-01 + atom # 11 + Hellmann-Feynman : 0.453581E-01 0.262124E-01 0.125461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393768E-04 -0.231199E-04 -0.105040E-03 + Hartree pot. SCF incomplete : -0.358578E-08 -0.138887E-08 -0.135194E-07 + Pulay + GGA : -0.441636E-01 -0.255141E-01 -0.125200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.115507E-02 0.675192E-03 0.155727E-03 + atom # 12 + Hellmann-Feynman : 0.116633E-06 -0.379387E+01 -0.828240E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232839E-09 0.339953E-01 0.511161E-01 + Hartree pot. SCF incomplete : -0.790878E-10 -0.203377E-06 0.558993E-06 + Pulay + GGA : -0.214882E-06 0.505890E+01 0.696714E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.985611E-07 0.129902E+01 -0.126414E+01 + atom # 13 + Hellmann-Feynman : -0.182935E-07 0.329082E-04 0.477355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121659E-10 -0.252203E-06 0.239684E-03 + Hartree pot. SCF incomplete : -0.227408E-09 -0.115650E-09 0.267880E-06 + Pulay + GGA : -0.129202E-05 0.947002E-05 -0.437619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.131056E-05 0.421259E-04 0.399759E-01 + atom # 14 + Hellmann-Feynman : 0.443750E+00 0.256011E+00 -0.313769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454597E-02 -0.259346E-02 -0.883058E-02 + Hartree pot. SCF incomplete : 0.708887E-07 0.406369E-07 -0.467821E-06 + Pulay + GGA : -0.404912E+00 -0.233589E+00 0.299704E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.342924E-01 0.198286E-01 -0.149479E+00 + atom # 15 + Hellmann-Feynman : -0.854809E-01 0.590777E-01 0.200713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218032E-03 -0.158843E-03 0.491233E-02 + Hartree pot. SCF incomplete : -0.127949E-07 0.153300E-06 -0.574474E-06 + Pulay + GGA : 0.821236E-01 -0.559463E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.313931E-02 0.297269E-02 -0.443038E-02 + atom # 16 + Hellmann-Feynman : 0.167680E-06 0.198439E-01 0.145437E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154882E-11 -0.502951E-03 -0.107538E-02 + Hartree pot. SCF incomplete : 0.259124E-11 -0.569630E-07 0.421709E-06 + Pulay + GGA : -0.284555E-06 -0.178589E-01 -0.146008E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.116874E-06 0.148203E-02 -0.581546E-01 + atom # 17 + Hellmann-Feynman : -0.101716E+00 -0.634655E-01 -0.100964E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.398331E-04 0.343989E-04 0.817515E-04 + Hartree pot. SCF incomplete : -0.317672E-07 -0.432028E-07 -0.494387E-06 + Pulay + GGA : 0.100133E+00 0.623685E-01 0.127657E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.154301E-02 -0.106268E-02 0.275057E-02 + atom # 18 + Hellmann-Feynman : -0.348565E-02 0.534682E-01 -0.178590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134466E-04 0.206989E-04 -0.146310E-02 + Hartree pot. SCF incomplete : -0.780440E-07 0.958158E-07 -0.101192E-05 + Pulay + GGA : 0.336003E-02 -0.500038E-01 0.149110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.139147E-03 0.348516E-02 -0.309449E-01 + atom # 19 + Hellmann-Feynman : 0.165574E-06 -0.256266E-01 -0.687804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192730E-10 0.306325E-04 -0.208008E-03 + Hartree pot. SCF incomplete : 0.710087E-10 0.916341E-07 -0.264566E-06 + Pulay + GGA : -0.250671E-06 0.252040E-01 0.664718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.850072E-07 -0.391875E-03 -0.232945E-01 + atom # 20 + Hellmann-Feynman : -0.702596E-01 -0.996064E-01 0.497035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353154E-04 0.395261E-04 -0.192358E-03 + Hartree pot. SCF incomplete : -0.700588E-08 0.394341E-07 -0.834456E-06 + Pulay + GGA : 0.684920E-01 0.970503E-01 -0.483437E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.173228E-02 -0.251652E-02 0.134049E-01 + atom # 21 + Hellmann-Feynman : -0.174562E-01 -0.164610E-01 0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112989E-04 -0.760267E-05 -0.614186E-04 + Hartree pot. SCF incomplete : 0.572345E-07 -0.925892E-07 -0.119209E-06 + Pulay + GGA : 0.182764E-01 0.163723E-01 -0.418230E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.831594E-03 -0.963679E-04 0.172578E-01 + atom # 22 + Hellmann-Feynman : 0.173647E-06 -0.566719E-01 -0.509212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153226E-11 0.959112E-05 0.186055E-03 + Hartree pot. SCF incomplete : 0.940309E-10 -0.576209E-07 0.282493E-06 + Pulay + GGA : -0.474781E-06 0.564205E-01 0.496183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.301042E-06 -0.241920E-03 -0.128430E-01 + atom # 23 + Hellmann-Feynman : 0.858406E-01 0.476197E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536946E-04 0.256601E-04 0.153464E-03 + Hartree pot. SCF incomplete : -0.207286E-07 -0.171173E-07 -0.352226E-06 + Pulay + GGA : -0.831621E-01 -0.459629E-01 -0.755984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.262479E-02 0.168247E-02 0.199398E-01 + atom # 24 + Hellmann-Feynman : 0.489480E-01 -0.472853E-01 -0.504180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371945E-05 0.520150E-05 0.651162E-04 + Hartree pot. SCF incomplete : -0.264273E-07 0.113268E-07 -0.409673E-06 + Pulay + GGA : -0.466307E-01 0.458271E-01 0.482789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.231352E-02 -0.145303E-02 -0.213256E-01 + atom # 25 + Hellmann-Feynman : 0.174846E-06 -0.120659E+00 0.511996E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178432E-10 0.242080E-04 -0.136179E-03 + Hartree pot. SCF incomplete : 0.595859E-10 -0.442667E-08 0.436300E-07 + Pulay + GGA : -0.347922E-06 0.117850E+00 -0.542950E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.172999E-06 -0.278485E-02 -0.323147E-02 + atom # 26 + Hellmann-Feynman : 0.124188E+00 -0.105788E+00 -0.148484E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262601E-02 -0.236481E-02 0.218309E-02 + Hartree pot. SCF incomplete : 0.263298E-06 -0.340488E-06 0.121985E-05 + Pulay + GGA : -0.125402E+00 0.123131E+00 0.148995E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : 0.141226E-02 0.149775E-01 0.533185E-01 + atom # 27 + Hellmann-Feynman : -0.315679E-01 0.337885E+00 0.179613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.252922E-03 0.458584E-03 0.123661E-02 + Hartree pot. SCF incomplete : 0.251811E-07 0.315322E-07 0.950567E-07 + Pulay + GGA : 0.327838E-01 -0.328312E+00 -0.161471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.146884E-02 0.100315E-01 0.193784E-01 + atom # 28 + Hellmann-Feynman : 0.176142E-06 -0.470408E+00 -0.147309E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450439E-11 -0.139268E-02 -0.272709E-02 + Hartree pot. SCF incomplete : 0.159617E-10 0.263251E-07 -0.138875E-06 + Pulay + GGA : -0.503530E-06 0.461784E+00 0.147576E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : -0.327367E-06 -0.100167E-01 -0.541800E-04 + atom # 29 + Hellmann-Feynman : 0.379034E-01 0.157516E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207724E-03 -0.135134E-03 0.518297E-02 + Hartree pot. SCF incomplete : -0.275565E-06 -0.841886E-07 -0.410651E-06 + Pulay + GGA : -0.370720E-01 -0.148941E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.103888E-02 0.722354E-03 -0.143442E-02 + atom # 30 + Hellmann-Feynman : -0.715197E-01 0.135593E+00 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.794489E-05 -0.494933E-03 -0.158861E-02 + Hartree pot. SCF incomplete : 0.684042E-07 0.345036E-07 0.342103E-06 + Pulay + GGA : 0.687110E-01 -0.130907E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.280070E-02 0.419070E-02 -0.642454E-01 + atom # 31 + Hellmann-Feynman : 0.101638E+00 -0.474423E-01 -0.715066E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214226E-04 0.145828E-04 0.861599E-04 + Hartree pot. SCF incomplete : -0.121859E-07 0.293366E-07 -0.367201E-06 + Pulay + GGA : -0.988391E-01 0.462255E-01 0.736091E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.277744E-02 -0.120213E-02 0.218825E-02 + atom # 32 + Hellmann-Feynman : 0.181958E-01 0.684059E-02 -0.250055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250307E-04 0.950835E-05 -0.144210E-02 + Hartree pot. SCF incomplete : -0.387912E-07 0.928893E-07 -0.739341E-06 + Pulay + GGA : -0.188729E-01 -0.744548E-02 0.219193E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.702148E-03 -0.595282E-03 -0.323052E-01 + atom # 33 + Hellmann-Feynman : 0.413172E-03 0.706363E-01 -0.728784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514455E-05 -0.116904E-04 -0.187535E-03 + Hartree pot. SCF incomplete : 0.429374E-07 0.120022E-07 -0.386701E-06 + Pulay + GGA : 0.160276E-02 -0.692040E-01 0.703672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.201083E-02 0.142066E-02 -0.252995E-01 + atom # 34 + Hellmann-Feynman : 0.888618E-01 -0.725381E-02 0.526990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124880E-04 0.154198E-04 -0.217765E-03 + Hartree pot. SCF incomplete : -0.189619E-07 0.616717E-07 -0.798845E-06 + Pulay + GGA : -0.871709E-01 0.771440E-02 -0.513665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.167834E-02 0.476069E-03 0.131065E-01 + atom # 35 + Hellmann-Feynman : 0.360863E-02 -0.197588E-01 0.417882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.686796E-05 -0.675513E-05 -0.656568E-04 + Hartree pot. SCF incomplete : -0.243626E-07 -0.398757E-07 -0.921658E-07 + Pulay + GGA : -0.552847E-02 0.183287E-01 -0.402004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.191299E-02 -0.143683E-02 0.158116E-01 + atom # 36 + Hellmann-Feynman : -0.519678E-01 0.832128E-01 -0.452663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.986139E-05 -0.350536E-04 0.182417E-03 + Hartree pot. SCF incomplete : -0.227496E-07 -0.155653E-07 0.197402E-06 + Pulay + GGA : 0.507481E-01 -0.814245E-01 0.439368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.120985E-02 0.175324E-02 -0.131119E-01 + atom # 37 + Hellmann-Feynman : 0.866505E-01 -0.104243E+00 0.586669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481271E-04 0.376285E-04 0.209546E-03 + Hartree pot. SCF incomplete : -0.115422E-06 0.121403E-06 -0.493598E-06 + Pulay + GGA : -0.824807E-01 0.100110E+00 -0.569226E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.412164E-02 -0.409574E-02 0.176523E-01 + atom # 38 + Hellmann-Feynman : -0.191276E-01 0.609122E-01 -0.464690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111161E-04 -0.185467E-04 0.647365E-04 + Hartree pot. SCF incomplete : 0.270281E-07 -0.324640E-07 -0.270411E-06 + Pulay + GGA : 0.163027E-01 -0.594958E-01 0.445769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.281373E-02 0.139782E-02 -0.188571E-01 + atom # 39 + Hellmann-Feynman : -0.145428E+00 0.143912E+00 0.124627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247370E-04 -0.217008E-04 -0.142832E-03 + Hartree pot. SCF incomplete : -0.803125E-07 -0.693348E-07 -0.325124E-07 + Pulay + GGA : 0.141999E+00 -0.140866E+00 -0.127048E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.340388E-02 0.302408E-02 -0.256324E-02 + atom # 40 + Hellmann-Feynman : 0.420293E-02 -0.105328E+00 -0.141794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119797E-03 -0.777498E-03 0.534384E-02 + Hartree pot. SCF incomplete : -0.601689E-07 0.170046E-06 0.681812E-06 + Pulay + GGA : -0.494963E-02 0.999361E-01 0.142496E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.626958E-03 -0.616891E-02 0.755447E-01 + atom # 41 + Hellmann-Feynman : 0.509977E-01 -0.128073E+00 0.316177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648173E-04 0.463062E-04 0.126338E-02 + Hartree pot. SCF incomplete : -0.364475E-07 -0.642427E-09 0.378745E-07 + Pulay + GGA : -0.498392E-01 0.124093E+00 -0.282835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.109366E-02 -0.393363E-02 0.346056E-01 + atom # 42 + Hellmann-Feynman : 0.241266E-01 -0.529419E-01 -0.210582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.725670E-03 -0.603635E-03 -0.606198E-02 + Hartree pot. SCF incomplete : 0.250276E-08 -0.423306E-07 -0.926068E-07 + Pulay + GGA : -0.248082E-01 0.555576E-01 0.211127E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.440587E-04 0.201210E-02 -0.611626E-03 + atom # 43 + Hellmann-Feynman : 0.324617E-01 0.251672E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311106E-05 0.219185E-03 0.518297E-02 + Hartree pot. SCF incomplete : -0.210807E-06 -0.200109E-06 -0.411101E-06 + Pulay + GGA : -0.313007E-01 -0.248807E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.116389E-02 0.505424E-03 -0.143504E-02 + atom # 44 + Hellmann-Feynman : 0.471235E-01 0.273014E-01 0.142814E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200202E-03 -0.156447E-03 -0.261965E-02 + Hartree pot. SCF incomplete : -0.249531E-07 -0.104870E-07 0.700285E-06 + Pulay + GGA : -0.454414E-01 -0.263304E-01 -0.143495E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.148183E-02 0.814518E-03 -0.707520E-01 + atom # 45 + Hellmann-Feynman : 0.973576E-02 0.111740E+00 -0.714907E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166263E-05 -0.253054E-04 0.861227E-04 + Hartree pot. SCF incomplete : 0.165348E-07 -0.244294E-07 -0.368437E-06 + Pulay + GGA : -0.938320E-02 -0.108720E+00 0.735933E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.354238E-03 0.299483E-02 0.218840E-02 + atom # 46 + Hellmann-Feynman : -0.262355E-01 -0.151259E-01 -0.165697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251504E-05 -0.151954E-05 -0.143479E-02 + Hartree pot. SCF incomplete : -0.684821E-08 -0.397760E-08 -0.718563E-06 + Pulay + GGA : 0.239883E-01 0.137878E-01 0.139147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224972E-02 -0.133962E-02 -0.279859E-01 + atom # 47 + Hellmann-Feynman : 0.370312E-01 0.213638E-01 -0.812861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236347E-04 -0.132076E-04 -0.154721E-03 + Hartree pot. SCF incomplete : 0.115963E-07 0.653518E-08 -0.374845E-06 + Pulay + GGA : -0.350831E-01 -0.202682E-01 0.784733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.192448E-02 0.108243E-02 -0.282827E-01 + atom # 48 + Hellmann-Feynman : 0.381425E-01 0.805998E-01 0.526995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.734438E-05 -0.188214E-04 -0.217813E-03 + Hartree pot. SCF incomplete : 0.372910E-07 -0.473442E-07 -0.806078E-06 + Pulay + GGA : -0.368990E-01 -0.793609E-01 -0.513670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.125085E-02 0.122002E-02 0.131062E-01 + atom # 49 + Hellmann-Feynman : -0.416119E-01 -0.240174E-01 0.418345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178155E-04 0.992670E-05 -0.503554E-04 + Hartree pot. SCF incomplete : 0.630797E-07 0.359934E-07 0.284863E-07 + Pulay + GGA : 0.381841E-01 0.220395E-01 -0.401775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.340989E-02 -0.196797E-02 0.165193E-01 + atom # 50 + Hellmann-Feynman : 0.148094E+00 0.855140E-01 -0.480133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.499584E-04 -0.286726E-04 0.185836E-03 + Hartree pot. SCF incomplete : -0.595141E-07 -0.380923E-07 0.222287E-06 + Pulay + GGA : -0.144803E+00 -0.836142E-01 0.465165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.324083E-02 0.187114E-02 -0.147819E-01 + atom # 51 + Hellmann-Feynman : -0.469784E-01 0.127201E+00 0.586680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887082E-05 -0.610547E-04 0.209501E-03 + Hartree pot. SCF incomplete : 0.455232E-07 -0.162611E-06 -0.490734E-06 + Pulay + GGA : 0.454582E-01 -0.121479E+00 -0.569240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.151125E-02 0.566140E-02 0.176492E-01 + atom # 52 + Hellmann-Feynman : 0.274489E-01 0.158477E-01 -0.412853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241564E-05 0.175697E-05 0.631815E-04 + Hartree pot. SCF incomplete : -0.511526E-07 -0.337232E-07 -0.199407E-06 + Pulay + GGA : -0.285289E-01 -0.164683E-01 0.394197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.107768E-02 -0.618854E-03 -0.185929E-01 + atom # 53 + Hellmann-Feynman : 0.353087E-01 0.203942E-01 0.182312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108317E-04 -0.667708E-05 -0.110692E-03 + Hartree pot. SCF incomplete : 0.939912E-07 0.535437E-07 -0.253872E-06 + Pulay + GGA : -0.337295E-01 -0.194749E-01 -0.179888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.156843E-02 0.912740E-03 0.231319E-02 + atom # 54 + Hellmann-Feynman : -0.889925E-01 0.561557E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649029E-03 0.554059E-03 0.534285E-02 + Hartree pot. SCF incomplete : 0.119301E-06 -0.134787E-06 0.681032E-06 + Pulay + GGA : 0.839387E-01 -0.541005E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.570274E-02 0.260908E-02 0.755538E-01 + atom # 55 + Hellmann-Feynman : 0.350564E-01 0.202541E-01 0.111521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126560E-04 -0.725142E-05 0.133219E-02 + Hartree pot. SCF incomplete : 0.188323E-07 0.102794E-07 0.347643E-06 + Pulay + GGA : -0.336382E-01 -0.194049E-01 -0.891893E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.140556E-02 0.841934E-03 0.236647E-01 + atom # 56 + Hellmann-Feynman : -0.322862E-01 -0.187928E-01 -0.166773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449874E-03 0.279455E-03 -0.595394E-02 + Hartree pot. SCF incomplete : 0.431276E-07 0.235172E-07 -0.831434E-07 + Pulay + GGA : 0.294202E-01 0.171401E-01 0.168024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.241604E-02 -0.137319E-02 0.655583E-02 + atom # 57 + Hellmann-Feynman : 0.830375E-02 -0.103336E+00 0.200714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121958E-04 0.239784E-03 0.491230E-02 + Hartree pot. SCF incomplete : 0.131887E-06 -0.966182E-07 -0.570573E-06 + Pulay + GGA : -0.726731E-02 0.988584E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.102437E-02 -0.423794E-02 -0.443100E-02 + atom # 58 + Hellmann-Feynman : 0.816029E-01 -0.129530E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389541E-03 0.192990E-03 -0.158849E-02 + Hartree pot. SCF incomplete : 0.630705E-07 0.405732E-07 0.344375E-06 + Pulay + GGA : -0.789516E-01 0.124756E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.226183E-02 -0.458139E-02 -0.642435E-01 + atom # 59 + Hellmann-Feynman : -0.105821E+00 -0.563728E-01 -0.100955E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494756E-04 0.177303E-04 0.817308E-04 + Hartree pot. SCF incomplete : -0.514952E-07 -0.457013E-08 -0.496647E-06 + Pulay + GGA : 0.104086E+00 0.555376E-01 0.127638E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.168510E-02 -0.817434E-03 0.274955E-02 + atom # 60 + Hellmann-Feynman : 0.150134E-01 0.123549E-01 -0.250062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417880E-05 -0.265217E-04 -0.144214E-02 + Hartree pot. SCF incomplete : 0.617695E-07 -0.793741E-07 -0.742131E-06 + Pulay + GGA : -0.158390E-01 -0.127019E-01 0.219199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.829809E-03 -0.373579E-03 -0.323058E-01 + atom # 61 + Hellmann-Feynman : 0.613945E-01 -0.349978E-01 -0.728802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130242E-04 0.197985E-05 -0.187478E-03 + Hartree pot. SCF incomplete : 0.303540E-07 0.325890E-07 -0.389682E-06 + Pulay + GGA : -0.591210E-01 0.359837E-01 0.703689E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.226055E-02 0.987883E-03 -0.253004E-01 + atom # 62 + Hellmann-Feynman : -0.121393E+00 -0.110567E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520965E-04 0.104939E-04 -0.192385E-03 + Hartree pot. SCF incomplete : 0.294516E-07 -0.249064E-07 -0.835268E-06 + Pulay + GGA : 0.118294E+00 0.108059E-01 -0.483440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.304657E-02 -0.240269E-03 0.134049E-01 + atom # 63 + Hellmann-Feynman : -0.153001E-01 0.130372E-01 0.417892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203925E-05 0.876086E-05 -0.656603E-04 + Hartree pot. SCF incomplete : -0.451116E-07 -0.484029E-08 -0.919287E-07 + Pulay + GGA : 0.131025E-01 -0.139832E-01 -0.402015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.219976E-02 -0.937244E-03 0.158119E-01 + atom # 64 + Hellmann-Feynman : 0.460621E-01 -0.866361E-01 -0.452670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255528E-04 0.262653E-04 0.182465E-03 + Hartree pot. SCF incomplete : -0.316531E-07 -0.101701E-07 0.195018E-06 + Pulay + GGA : -0.451234E-01 0.846855E-01 0.439376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.913064E-03 -0.192437E-02 -0.131121E-01 + atom # 65 + Hellmann-Feynman : 0.841566E-01 0.505505E-01 0.775755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430348E-05 -0.600546E-04 0.153522E-03 + Hartree pot. SCF incomplete : -0.233717E-07 -0.771504E-08 -0.352798E-06 + Pulay + GGA : -0.814058E-01 -0.490170E-01 -0.755970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.274647E-02 0.147339E-02 0.199381E-01 + atom # 66 + Hellmann-Feynman : 0.432111E-01 -0.470354E-01 -0.464699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108314E-04 0.195095E-04 0.647718E-04 + Hartree pot. SCF incomplete : -0.196027E-07 0.380244E-07 -0.270324E-06 + Pulay + GGA : -0.433959E-01 0.438810E-01 0.445776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.195606E-03 -0.313486E-02 -0.188585E-01 + atom # 67 + Hellmann-Feynman : 0.518963E-01 -0.197917E+00 0.124607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.614651E-05 0.315311E-04 -0.142742E-03 + Hartree pot. SCF incomplete : -0.949507E-07 -0.340985E-07 -0.282627E-07 + Pulay + GGA : -0.509784E-01 0.193436E+00 -0.127034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.911656E-03 -0.444954E-02 -0.256928E-02 + atom # 68 + Hellmann-Feynman : -0.294955E-01 0.159895E+00 -0.148487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.692576E-03 0.350272E-02 0.220735E-02 + Hartree pot. SCF incomplete : -0.165618E-06 0.397314E-06 0.121838E-05 + Pulay + GGA : 0.438003E-01 -0.169520E+00 0.149000E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.136121E-01 -0.612145E-02 0.534799E-01 + atom # 69 + Hellmann-Feynman : -0.853890E-01 0.108158E+00 0.316187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765581E-05 -0.794325E-04 0.126325E-02 + Hartree pot. SCF incomplete : -0.191710E-07 -0.303303E-07 0.375340E-07 + Pulay + GGA : 0.824848E-01 -0.105102E+00 -0.282845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.289651E-02 0.297652E-02 0.346047E-01 + atom # 70 + Hellmann-Feynman : -0.336531E-01 0.470978E-01 -0.210580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176763E-03 0.954690E-03 -0.606807E-02 + Hartree pot. SCF incomplete : -0.366189E-07 0.209310E-07 -0.898260E-07 + Pulay + GGA : 0.355733E-01 -0.489883E-01 0.211126E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.174339E-02 -0.935759E-03 -0.607982E-03 + atom # 71 + Hellmann-Feynman : 0.128010E+00 -0.737336E-01 0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592497E-04 -0.531712E-04 0.474534E-02 + Hartree pot. SCF incomplete : -0.150050E-07 0.428280E-08 -0.666008E-06 + Pulay + GGA : -0.125313E+00 0.721730E-01 -0.199550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.275621E-02 -0.161378E-02 -0.391049E-02 + atom # 72 + Hellmann-Feynman : 0.171041E-01 -0.972589E-02 0.145436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400424E-03 0.190185E-03 -0.107546E-02 + Hartree pot. SCF incomplete : -0.455299E-07 0.250023E-07 0.419616E-06 + Pulay + GGA : -0.153872E-01 0.873275E-02 -0.146007E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.131651E-02 -0.802926E-03 -0.581575E-01 + atom # 73 + Hellmann-Feynman : 0.136273E+00 -0.787003E-01 0.230647E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438155E-04 0.255336E-04 0.584983E-04 + Hartree pot. SCF incomplete : -0.143957E-06 0.827523E-07 -0.709518E-06 + Pulay + GGA : -0.133188E+00 0.769101E-01 -0.232260E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.304079E-02 -0.176458E-02 -0.103504E-03 + atom # 74 + Hellmann-Feynman : 0.445633E-01 -0.297549E-01 -0.178551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112337E-04 -0.221601E-04 -0.146308E-02 + Hartree pot. SCF incomplete : 0.476368E-07 -0.118836E-06 -0.101282E-05 + Pulay + GGA : -0.415888E-01 0.278505E-01 0.149071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.298581E-02 -0.192662E-02 -0.309443E-01 + atom # 75 + Hellmann-Feynman : -0.221633E-01 0.127789E-01 -0.687781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262199E-04 -0.147303E-04 -0.208013E-03 + Hartree pot. SCF incomplete : 0.811359E-07 -0.458574E-07 -0.266646E-06 + Pulay + GGA : 0.218230E-01 -0.126118E-01 0.664694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : -0.314063E-03 0.152318E-03 -0.232944E-01 + atom # 76 + Hellmann-Feynman : 0.387222E-01 -0.223789E-01 0.531401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298761E-04 0.169727E-04 -0.220215E-03 + Hartree pot. SCF incomplete : -0.158383E-07 0.878535E-08 -0.838032E-06 + Pulay + GGA : -0.377891E-01 0.218415E-01 -0.519022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.903197E-03 -0.520353E-03 0.121572E-01 + atom # 77 + Hellmann-Feynman : -0.229860E-01 -0.686900E-02 0.435558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516641E-06 0.130065E-04 -0.614240E-04 + Hartree pot. SCF incomplete : -0.530628E-07 0.930512E-07 -0.120091E-06 + Pulay + GGA : 0.233193E-01 0.762455E-02 -0.418238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.332738E-03 0.768649E-03 0.172584E-01 + atom # 78 + Hellmann-Feynman : -0.490746E-01 0.283426E-01 -0.509209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817656E-05 -0.443493E-05 0.186008E-03 + Hartree pot. SCF incomplete : -0.441506E-07 0.270565E-07 0.289947E-06 + Pulay + GGA : 0.488573E-01 -0.282166E-01 0.496179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.209163E-03 0.121593E-03 -0.128437E-01 + atom # 79 + Hellmann-Feynman : 0.135114E+00 -0.779856E-01 0.632629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.822739E-04 0.471850E-04 0.194967E-03 + Hartree pot. SCF incomplete : -0.234493E-06 0.136207E-06 -0.217258E-06 + Pulay + GGA : -0.130585E+00 0.753996E-01 -0.609291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.444667E-02 -0.253867E-02 0.235330E-01 + atom # 80 + Hellmann-Feynman : -0.164779E-01 0.660260E-01 -0.504174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232985E-05 -0.522041E-05 0.651648E-04 + Hartree pot. SCF incomplete : -0.102167E-07 -0.295886E-07 -0.409680E-06 + Pulay + GGA : 0.163738E-01 -0.632894E-01 0.482782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.101788E-03 0.273134E-02 -0.213264E-01 + atom # 81 + Hellmann-Feynman : -0.104494E+00 0.603389E-01 0.512023E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213333E-04 -0.126555E-04 -0.136227E-03 + Hartree pot. SCF incomplete : -0.395828E-08 0.188131E-08 0.470048E-07 + Pulay + GGA : 0.102055E+00 -0.589224E-01 -0.543000E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.241801E-02 0.140386E-02 -0.323390E-02 + atom # 82 + Hellmann-Feynman : -0.328601E+01 0.189683E+01 -0.828172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294853E-01 -0.169744E-01 0.510394E-01 + Hartree pot. SCF incomplete : -0.201809E-06 0.115278E-06 0.562141E-06 + Pulay + GGA : 0.438136E+01 -0.252933E+01 0.696654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.112484E+01 -0.649474E+00 -0.126414E+01 + atom # 83 + Hellmann-Feynman : 0.276866E+00 -0.196304E+00 0.179588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523291E-03 -0.980746E-05 0.123589E-02 + Hartree pot. SCF incomplete : 0.372442E-07 0.532798E-08 0.984986E-07 + Pulay + GGA : -0.268000E+00 0.192633E+00 -0.161448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.938913E-02 -0.368079E-02 0.193760E-01 + atom # 84 + Hellmann-Feynman : -0.407251E+00 0.235018E+00 -0.147317E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119419E-02 0.701847E-03 -0.275575E-02 + Hartree pot. SCF incomplete : 0.238748E-07 -0.151408E-07 -0.138020E-06 + Pulay + GGA : 0.399719E+00 -0.230662E+00 0.147592E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.872658E-02 0.505791E-02 -0.758286E-05 + atom # 85 + Hellmann-Feynman : 0.106711E+00 0.617867E-01 0.190679E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195652E-03 -0.131687E-03 0.496445E-02 + Hartree pot. SCF incomplete : 0.717530E-07 0.385322E-07 -0.550379E-06 + Pulay + GGA : -0.101717E+00 -0.589056E-01 -0.191838E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.479870E-02 0.274936E-02 -0.662208E-02 + atom # 86 + Hellmann-Feynman : 0.122334E+00 -0.147526E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396717E-03 -0.865593E-04 -0.149129E-02 + Hartree pot. SCF incomplete : -0.371836E-07 0.113620E-06 0.710479E-06 + Pulay + GGA : -0.117667E+00 0.143690E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.427019E-02 -0.470041E-03 -0.620416E-01 + atom # 87 + Hellmann-Feynman : -0.708800E-01 -0.409184E-01 0.335559E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272800E-04 0.160509E-04 0.668048E-04 + Hartree pot. SCF incomplete : 0.372775E-07 0.243955E-07 -0.526360E-06 + Pulay + GGA : 0.699360E-01 0.403656E-01 -0.291134E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.916630E-03 -0.536769E-03 0.450883E-02 + atom # 88 + Hellmann-Feynman : 0.480580E-01 -0.236986E-01 -0.178580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246610E-04 0.120667E-05 -0.146313E-02 + Hartree pot. SCF incomplete : 0.125262E-06 0.164284E-07 -0.101279E-05 + Pulay + GGA : -0.449580E-01 0.220118E-01 0.149099E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.312469E-02 -0.168557E-02 -0.309450E-01 + atom # 89 + Hellmann-Feynman : 0.460239E-01 -0.369860E-01 -0.682215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287649E-05 0.177747E-04 -0.216272E-03 + Hartree pot. SCF incomplete : 0.966226E-07 0.421437E-07 -0.348796E-06 + Pulay + GGA : -0.442237E-01 0.362666E-01 0.659652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.180320E-02 -0.701591E-03 -0.227794E-01 + atom # 90 + Hellmann-Feynman : -0.137387E+00 -0.793350E-01 0.517401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.326555E-04 0.186069E-04 -0.209067E-03 + Hartree pot. SCF incomplete : 0.881753E-07 0.517927E-07 -0.812362E-06 + Pulay + GGA : 0.133705E+00 0.772101E-01 -0.502451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.364937E-02 -0.210625E-02 0.147403E-01 + atom # 91 + Hellmann-Feynman : -0.551092E-02 0.233454E-01 0.435551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118290E-04 -0.663555E-05 -0.614176E-04 + Hartree pot. SCF incomplete : -0.109653E-06 0.348636E-08 -0.119569E-06 + Pulay + GGA : 0.502461E-02 -0.240112E-01 -0.418231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.498247E-03 -0.672413E-03 0.172582E-01 + atom # 92 + Hellmann-Feynman : -0.274689E-01 -0.938182E-01 -0.478743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159299E-04 0.306717E-04 0.169089E-03 + Hartree pot. SCF incomplete : -0.420223E-07 0.587820E-07 0.114967E-06 + Pulay + GGA : 0.263656E-01 0.920756E-01 0.465790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.111935E-02 -0.171189E-02 -0.127836E-01 + atom # 93 + Hellmann-Feynman : -0.219276E-02 -0.124718E-02 0.827717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107397E-04 0.578745E-05 0.105383E-03 + Hartree pot. SCF incomplete : 0.115863E-07 0.563316E-08 -0.309220E-06 + Pulay + GGA : 0.306644E-02 0.177934E-02 -0.802832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.884423E-03 0.537959E-03 0.249902E-01 + atom # 94 + Hellmann-Feynman : -0.654091E-01 -0.187695E-01 -0.504175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.607550E-05 0.118187E-05 0.651139E-04 + Hartree pot. SCF incomplete : 0.198965E-07 0.215334E-07 -0.407964E-06 + Pulay + GGA : 0.629882E-01 0.174925E-01 0.482784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.241475E-02 -0.127581E-02 -0.213264E-01 + atom # 95 + Hellmann-Feynman : -0.123468E-01 -0.379546E-01 0.129028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281571E-05 0.240215E-04 -0.134227E-03 + Hartree pot. SCF incomplete : 0.156695E-07 0.556759E-08 -0.606531E-07 + Pulay + GGA : 0.118225E-01 0.376729E-01 -0.131925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.521482E-03 -0.257720E-03 -0.303161E-02 + atom # 96 + Hellmann-Feynman : -0.952334E+00 -0.549775E+00 -0.133347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.526280E-02 -0.300960E-02 0.405788E-03 + Hartree pot. SCF incomplete : -0.149280E-06 -0.871538E-07 0.121158E-05 + Pulay + GGA : 0.920346E+00 0.531372E+00 0.134873E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : -0.372511E-01 -0.214123E-01 0.152912E+00 + atom # 97 + Hellmann-Feynman : 0.308444E+00 -0.141633E+00 0.179594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270189E-03 -0.448524E-03 0.123685E-02 + Hartree pot. SCF incomplete : 0.164172E-07 -0.349748E-07 0.961657E-07 + Pulay + GGA : -0.300795E+00 0.135854E+00 -0.161454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.791944E-02 -0.622729E-02 0.193764E-01 + atom # 98 + Hellmann-Feynman : -0.198650E+00 -0.544949E-01 -0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159031E-02 -0.187171E-02 -0.614499E-02 + Hartree pot. SCF incomplete : 0.662568E-08 0.801902E-07 -0.673104E-07 + Pulay + GGA : 0.187760E+00 0.516219E-01 0.189005E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.124807E-01 -0.474467E-02 0.915773E-02 + atom # 99 + Hellmann-Feynman : 0.854814E-01 0.590777E-01 0.200713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218032E-03 -0.158843E-03 0.491233E-02 + Hartree pot. SCF incomplete : 0.127739E-07 0.153088E-06 -0.574234E-06 + Pulay + GGA : -0.821243E-01 -0.559463E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.313905E-02 0.297265E-02 -0.443036E-02 + atom # 100 + Hellmann-Feynman : 0.483126E-01 0.113474E+00 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237883E-03 -0.361318E-03 -0.149129E-02 + Hartree pot. SCF incomplete : 0.793944E-07 -0.914596E-07 0.715489E-06 + Pulay + GGA : -0.463106E-01 -0.109239E+00 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.176414E-02 0.387335E-02 -0.620421E-01 + atom # 101 + Hellmann-Feynman : 0.101717E+00 -0.634655E-01 -0.100964E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398331E-04 0.343989E-04 0.817515E-04 + Hartree pot. SCF incomplete : 0.319100E-07 -0.430136E-07 -0.494241E-06 + Pulay + GGA : -0.100134E+00 0.623684E-01 0.127657E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.154267E-02 -0.106272E-02 0.275056E-02 + atom # 102 + Hellmann-Feynman : 0.348590E-02 0.534682E-01 -0.178590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134465E-04 0.206989E-04 -0.146310E-02 + Hartree pot. SCF incomplete : 0.777005E-07 0.957596E-07 -0.101199E-05 + Pulay + GGA : -0.336038E-02 -0.500038E-01 0.149110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.139041E-03 0.348516E-02 -0.309450E-01 + atom # 103 + Hellmann-Feynman : -0.900205E-02 0.583056E-01 -0.682218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165038E-04 -0.577602E-05 -0.216307E-03 + Hartree pot. SCF incomplete : 0.849625E-07 0.621893E-07 -0.347766E-06 + Pulay + GGA : 0.930408E-02 -0.564304E-01 0.659656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.318614E-03 0.186946E-02 -0.227788E-01 + atom # 104 + Hellmann-Feynman : 0.702600E-01 -0.996064E-01 0.497035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353153E-04 0.395261E-04 -0.192358E-03 + Hartree pot. SCF incomplete : 0.672205E-08 0.396225E-07 -0.834583E-06 + Pulay + GGA : -0.684926E-01 0.970502E-01 -0.483437E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.173205E-02 -0.251656E-02 0.134049E-01 + atom # 105 + Hellmann-Feynman : 0.174564E-01 -0.164610E-01 0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112990E-04 -0.760268E-05 -0.614185E-04 + Hartree pot. SCF incomplete : -0.572598E-07 -0.927462E-07 -0.119273E-06 + Pulay + GGA : -0.182768E-01 0.163723E-01 -0.418231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.831705E-03 -0.964311E-04 0.172578E-01 + atom # 106 + Hellmann-Feynman : -0.949840E-01 0.231031E-01 -0.478711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184420E-04 -0.288590E-04 0.169029E-03 + Hartree pot. SCF incomplete : 0.291045E-07 -0.705222E-07 0.110260E-06 + Pulay + GGA : 0.929232E-01 -0.231876E-01 0.465761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.204237E-02 -0.113443E-03 -0.127813E-01 + atom # 107 + Hellmann-Feynman : -0.858402E-01 0.476197E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.536946E-04 0.256601E-04 0.153464E-03 + Hartree pot. SCF incomplete : 0.206842E-07 -0.170929E-07 -0.352242E-06 + Pulay + GGA : 0.831614E-01 -0.459629E-01 -0.755984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.262507E-02 0.168244E-02 0.199398E-01 + atom # 108 + Hellmann-Feynman : -0.489478E-01 -0.472853E-01 -0.504180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371942E-05 0.520152E-05 0.651162E-04 + Hartree pot. SCF incomplete : 0.265437E-07 0.111278E-07 -0.409470E-06 + Pulay + GGA : 0.466304E-01 0.458271E-01 0.482789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.231359E-02 -0.145302E-02 -0.213256E-01 + atom # 109 + Hellmann-Feynman : -0.390457E-01 0.828716E-02 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225723E-04 -0.101874E-04 -0.134166E-03 + Hartree pot. SCF incomplete : 0.108046E-07 0.664010E-08 -0.625833E-07 + Pulay + GGA : 0.385324E-01 -0.858823E-02 -0.131926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.490728E-03 -0.311251E-03 -0.303098E-02 + atom # 110 + Hellmann-Feynman : -0.124187E+00 -0.105788E+00 -0.148484E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262601E-02 -0.236481E-02 0.218309E-02 + Hartree pot. SCF incomplete : -0.263166E-06 -0.340370E-06 0.121984E-05 + Pulay + GGA : 0.125401E+00 0.123131E+00 0.148995E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : -0.141260E-02 0.149775E-01 0.533185E-01 + atom # 111 + Hellmann-Feynman : 0.315682E-01 0.337885E+00 0.179613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.252922E-03 0.458584E-03 0.123661E-02 + Hartree pot. SCF incomplete : -0.252499E-07 0.316298E-07 0.951434E-07 + Pulay + GGA : -0.327842E-01 -0.328312E+00 -0.161471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.146898E-02 0.100315E-01 0.193784E-01 + atom # 112 + Hellmann-Feynman : -0.146335E+00 -0.145062E+00 -0.187471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243433E-02 -0.416020E-03 -0.617431E-02 + Hartree pot. SCF incomplete : 0.757793E-07 -0.422849E-07 -0.672555E-07 + Pulay + GGA : 0.138399E+00 0.137076E+00 0.189004E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.103700E-01 -0.840277E-02 0.916335E-02 + atom # 113 + Hellmann-Feynman : 0.338736E-06 0.161223E+00 0.186803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702992E-11 -0.348276E-03 0.533370E-02 + Hartree pot. SCF incomplete : 0.163276E-10 0.317728E-07 -0.350263E-06 + Pulay + GGA : -0.108373E-05 -0.154962E+00 -0.187951E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.744971E-06 0.591326E-02 -0.615371E-02 + atom # 114 + Hellmann-Feynman : 0.715203E-01 0.135593E+00 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.794490E-05 -0.494933E-03 -0.158861E-02 + Hartree pot. SCF incomplete : -0.681099E-07 0.345854E-07 0.342085E-06 + Pulay + GGA : -0.687122E-01 -0.130907E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.280011E-02 0.419079E-02 -0.642454E-01 + atom # 115 + Hellmann-Feynman : 0.350755E-06 0.486498E-01 -0.428046E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765422E-11 -0.301487E-04 0.957025E-04 + Hartree pot. SCF incomplete : -0.703767E-10 -0.923868E-07 -0.429496E-06 + Pulay + GGA : -0.130364E-05 -0.469492E-01 0.445942E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.952944E-06 0.167040E-02 0.188494E-02 + atom # 116 + Hellmann-Feynman : 0.277754E-06 0.670709E-01 -0.267219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183421E-11 0.949351E-05 -0.146400E-02 + Hartree pot. SCF incomplete : -0.791932E-10 0.219579E-06 -0.761562E-06 + Pulay + GGA : -0.836366E-06 -0.650742E-01 0.234991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.558689E-06 0.200634E-02 -0.336926E-01 + atom # 117 + Hellmann-Feynman : -0.412560E-03 0.706363E-01 -0.728784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514453E-05 -0.116904E-04 -0.187535E-03 + Hartree pot. SCF incomplete : -0.429249E-07 0.120224E-07 -0.386721E-06 + Pulay + GGA : -0.160400E-02 -0.692039E-01 0.703672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.201145E-02 0.142073E-02 -0.252995E-01 + atom # 118 + Hellmann-Feynman : 0.348607E-06 0.952016E-01 0.561261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271241E-11 -0.529803E-04 -0.208765E-03 + Hartree pot. SCF incomplete : -0.182879E-10 -0.140269E-06 -0.971695E-06 + Pulay + GGA : -0.172533E-05 -0.938424E-01 -0.548335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.137675E-05 0.130605E-02 0.127155E-01 + atom # 119 + Hellmann-Feynman : 0.274174E-06 -0.400980E-01 0.423398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779171E-11 0.295015E-05 -0.678807E-04 + Hartree pot. SCF incomplete : -0.272953E-11 -0.942348E-07 -0.582497E-08 + Pulay + GGA : -0.881806E-06 0.386333E-01 -0.404838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.607643E-06 -0.146181E-02 0.184924E-01 + atom # 120 + Hellmann-Feynman : 0.519684E-01 0.832128E-01 -0.452663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.986138E-05 -0.350536E-04 0.182417E-03 + Hartree pot. SCF incomplete : 0.225884E-07 -0.155570E-07 0.197382E-06 + Pulay + GGA : -0.507493E-01 -0.814244E-01 0.439368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.120924E-02 0.175334E-02 -0.131119E-01 + atom # 121 + Hellmann-Feynman : 0.354407E-06 -0.483781E-01 0.685100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177836E-11 0.268340E-05 0.198488E-03 + Hartree pot. SCF incomplete : -0.541340E-10 -0.730017E-07 -0.477061E-06 + Pulay + GGA : -0.956802E-06 0.470142E-01 -0.669896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.602448E-06 -0.136134E-02 0.154028E-01 + atom # 122 + Hellmann-Feynman : 0.277911E-06 0.383805E-01 -0.470869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.947598E-11 -0.110620E-05 0.422169E-04 + Hartree pot. SCF incomplete : -0.122600E-09 0.526267E-07 -0.249390E-06 + Pulay + GGA : -0.480481E-06 -0.379049E-01 0.451294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.202702E-06 0.474590E-03 -0.195334E-01 + atom # 123 + Hellmann-Feynman : 0.145429E+00 0.143912E+00 0.124627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247370E-04 -0.217008E-04 -0.142832E-03 + Hartree pot. SCF incomplete : 0.805326E-07 -0.690977E-07 -0.323384E-07 + Pulay + GGA : -0.142001E+00 -0.140866E+00 -0.127048E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.340327E-02 0.302417E-02 -0.256326E-02 + atom # 124 + Hellmann-Feynman : 0.358692E-06 0.308246E-01 -0.141745E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.502895E-11 -0.506786E-03 0.504963E-02 + Hartree pot. SCF incomplete : -0.381311E-10 0.810747E-07 0.838519E-06 + Pulay + GGA : -0.724116E-06 -0.282187E-01 0.142435E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.365457E-06 0.209921E-02 0.740607E-01 + atom # 125 + Hellmann-Feynman : 0.279627E-06 0.567924E-01 0.373578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176525E-12 -0.725483E-04 0.146302E-02 + Hartree pot. SCF incomplete : -0.236296E-09 -0.144050E-07 0.209079E-06 + Pulay + GGA : -0.140082E-05 -0.528076E-01 -0.346673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.112143E-05 0.391215E-02 0.283682E-01 + atom # 126 + Hellmann-Feynman : -0.241260E-01 -0.529418E-01 -0.210582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725670E-03 -0.603635E-03 -0.606198E-02 + Hartree pot. SCF incomplete : -0.233514E-08 -0.423335E-07 -0.925974E-07 + Pulay + GGA : 0.248070E-01 0.555577E-01 0.211127E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.446650E-04 0.201217E-02 -0.611623E-03 + atom # 127 + Hellmann-Feynman : -0.531384E-01 -0.305302E-01 0.192835E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.310716E-04 -0.366940E-04 0.542059E-02 + Hartree pot. SCF incomplete : 0.116213E-06 0.693910E-07 -0.329895E-06 + Pulay + GGA : 0.524838E-01 0.301489E-01 -0.193627E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : -0.685575E-03 -0.417908E-03 -0.250438E-02 + atom # 128 + Hellmann-Feynman : -0.513714E-06 0.211264E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239537E-10 -0.132442E-03 -0.299716E-02 + Hartree pot. SCF incomplete : -0.126487E-09 0.260843E-06 0.705381E-06 + Pulay + GGA : 0.980939E-06 -0.205095E+00 -0.142354E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.467074E-06 0.603618E-02 -0.731293E-01 + atom # 129 + Hellmann-Feynman : -0.190040E+00 -0.109715E+00 -0.617957E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.561237E-04 0.326863E-04 0.771789E-04 + Hartree pot. SCF incomplete : 0.114924E-06 0.661167E-07 -0.596355E-06 + Pulay + GGA : 0.185222E+00 0.106925E+00 0.627023E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.476176E-02 -0.275733E-02 0.983196E-03 + atom # 130 + Hellmann-Feynman : 0.480117E-01 0.104526E-01 -0.131754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.788463E-05 -0.548363E-05 -0.147427E-02 + Hartree pot. SCF incomplete : -0.457198E-08 -0.208948E-07 -0.616159E-06 + Pulay + GGA : -0.453769E-01 -0.994690E-02 0.105772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.264259E-02 0.500239E-03 -0.274569E-01 + atom # 131 + Hellmann-Feynman : -0.508931E-06 -0.851941E-01 -0.763430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101657E-10 0.358824E-04 -0.181133E-03 + Hartree pot. SCF incomplete : -0.395634E-10 0.163944E-06 -0.466079E-06 + Pulay + GGA : 0.973435E-06 0.832508E-01 0.738297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.464475E-06 -0.190724E-02 -0.253153E-01 + atom # 132 + Hellmann-Feynman : -0.767221E-01 -0.442836E-01 0.531345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136295E-04 0.759433E-05 -0.224478E-03 + Hartree pot. SCF incomplete : -0.107570E-06 -0.657649E-07 -0.873701E-06 + Pulay + GGA : 0.747847E-01 0.431666E-01 -0.518951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.192387E-02 -0.110941E-02 0.121684E-01 + atom # 133 + Hellmann-Feynman : 0.870469E-02 0.133025E-01 0.443163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.304941E-05 -0.633090E-05 -0.591334E-04 + Hartree pot. SCF incomplete : -0.592715E-07 0.560803E-07 -0.408481E-07 + Pulay + GGA : -0.775338E-02 -0.125138E-01 -0.424874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.954301E-03 0.782455E-03 0.182296E-01 + atom # 134 + Hellmann-Feynman : -0.498799E-06 -0.159526E+00 -0.452181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641608E-11 0.777280E-04 0.183615E-03 + Hartree pot. SCF incomplete : -0.693118E-10 0.284467E-07 0.484634E-06 + Pulay + GGA : 0.978962E-06 0.155364E+00 0.441293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.480087E-06 -0.408450E-02 -0.107036E-01 + atom # 135 + Hellmann-Feynman : -0.244789E-01 -0.140958E-01 0.676486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487601E-04 -0.284872E-04 0.193749E-03 + Hartree pot. SCF incomplete : -0.514572E-08 0.158062E-09 -0.279363E-06 + Pulay + GGA : 0.250857E-01 0.144733E-01 -0.649781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.557962E-03 0.348965E-03 0.268981E-01 + atom # 136 + Hellmann-Feynman : -0.498006E-01 0.463294E-01 -0.498210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315993E-04 0.615506E-05 0.711373E-04 + Hartree pot. SCF incomplete : 0.596763E-07 -0.399632E-07 -0.393592E-06 + Pulay + GGA : 0.493272E-01 -0.456837E-01 0.477831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.441686E-03 0.651809E-03 -0.203078E-01 + atom # 137 + Hellmann-Feynman : -0.493114E-06 -0.215549E+00 0.182996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703080E-11 0.965785E-04 -0.163696E-03 + Hartree pot. SCF incomplete : -0.108342E-09 0.128624E-06 -0.128653E-06 + Pulay + GGA : 0.947371E-06 0.211690E+00 -0.180282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.454142E-06 -0.376230E-02 0.255026E-02 + atom # 138 + Hellmann-Feynman : 0.449111E-01 0.258253E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211438E-03 0.165884E-03 0.560988E-02 + Hartree pot. SCF incomplete : 0.119530E-06 0.707328E-07 0.724186E-06 + Pulay + GGA : -0.432813E-01 -0.248764E-01 0.144304E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.184136E-02 0.111484E-02 0.688042E-01 + atom # 139 + Hellmann-Feynman : 0.389686E-01 -0.119516E+00 0.219022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801648E-05 -0.525789E-04 0.141918E-02 + Hartree pot. SCF incomplete : -0.722444E-07 -0.631415E-07 0.219222E-06 + Pulay + GGA : -0.366151E-01 0.114577E+00 -0.190187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.236144E-02 -0.499224E-02 0.302537E-01 + atom # 140 + Hellmann-Feynman : -0.491983E-06 -0.787866E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183683E-10 -0.580623E-04 -0.557897E-02 + Hartree pot. SCF incomplete : 0.148310E-09 -0.328367E-07 -0.104383E-06 + Pulay + GGA : 0.962242E-06 0.763694E-01 0.187725E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.470390E-06 -0.247530E-02 -0.321743E-03 + atom # 141 + Hellmann-Feynman : 0.139510E+00 -0.803640E-01 0.186805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285418E-03 0.145874E-03 0.533354E-02 + Hartree pot. SCF incomplete : 0.309746E-07 -0.209070E-07 -0.350423E-06 + Pulay + GGA : -0.134085E+00 0.772301E-01 -0.187954E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.513953E-02 -0.298803E-02 -0.615180E-02 + atom # 142 + Hellmann-Feynman : 0.182868E+00 -0.105428E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.794418E-04 0.484182E-05 -0.299727E-02 + Hartree pot. SCF incomplete : 0.222029E-06 -0.129345E-06 0.708740E-06 + Pulay + GGA : -0.177528E+00 0.102343E+00 -0.142353E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.526139E-02 -0.308059E-02 -0.731331E-01 + atom # 143 + Hellmann-Feynman : 0.421582E-01 -0.243458E-01 -0.428100E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264045E-04 0.155673E-04 0.957046E-04 + Hartree pot. SCF incomplete : -0.812914E-07 0.490072E-07 -0.432310E-06 + Pulay + GGA : -0.406782E-01 0.234826E-01 0.446003E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.145348E-02 -0.847587E-03 0.188562E-02 + atom # 144 + Hellmann-Feynman : 0.330509E-01 0.363799E-01 -0.131761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.742732E-06 0.951849E-05 -0.147429E-02 + Hartree pot. SCF incomplete : -0.215261E-07 0.617582E-08 -0.616752E-06 + Pulay + GGA : -0.312587E-01 -0.344140E-01 0.105778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.179148E-02 0.197537E-02 -0.274573E-01 + atom # 145 + Hellmann-Feynman : -0.737527E-01 0.425816E-01 -0.763434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307880E-04 -0.173269E-04 -0.181114E-03 + Hartree pot. SCF incomplete : 0.140943E-06 -0.803927E-07 -0.467743E-06 + Pulay + GGA : 0.720960E-01 -0.416542E-01 0.738301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : -0.162579E-02 0.909991E-03 -0.253145E-01 + atom # 146 + Hellmann-Feynman : 0.824474E-01 -0.476186E-01 0.561271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456887E-04 0.260680E-04 -0.208724E-03 + Hartree pot. SCF incomplete : -0.128440E-06 0.746104E-07 -0.976949E-06 + Pulay + GGA : -0.812724E-01 0.469412E-01 -0.548345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.112921E-02 -0.651216E-03 0.127161E-01 + atom # 147 + Hellmann-Feynman : 0.158621E-01 0.900886E-03 0.443164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363731E-05 0.530293E-05 -0.591585E-04 + Hartree pot. SCF incomplete : 0.183462E-07 -0.836876E-07 -0.445003E-07 + Pulay + GGA : -0.147036E-01 -0.470535E-03 -0.424875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.115490E-02 0.435570E-03 0.182297E-01 + atom # 148 + Hellmann-Feynman : -0.138134E+00 0.797566E-01 -0.452171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672455E-04 -0.386285E-04 0.183573E-03 + Hartree pot. SCF incomplete : 0.268971E-07 -0.171672E-07 0.484284E-06 + Pulay + GGA : 0.134531E+00 -0.776763E-01 0.441283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.353649E-02 0.204167E-02 -0.107037E-01 + atom # 149 + Hellmann-Feynman : -0.419141E-01 0.242178E-01 0.685118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269469E-05 -0.202814E-05 0.198433E-03 + Hartree pot. SCF incomplete : -0.607940E-07 0.379050E-07 -0.480466E-06 + Pulay + GGA : 0.407091E-01 -0.234935E-01 -0.669917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.120237E-02 0.722298E-03 0.153997E-01 + atom # 150 + Hellmann-Feynman : 0.152322E-01 -0.663075E-01 -0.498214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207541E-04 0.248588E-04 0.711459E-04 + Hartree pot. SCF incomplete : 0.285119E-08 0.608989E-07 -0.387531E-06 + Pulay + GGA : -0.149112E-01 0.655762E-01 0.477836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.341818E-03 -0.706454E-03 -0.203070E-01 + atom # 151 + Hellmann-Feynman : -0.186652E+00 0.107776E+00 0.182993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839995E-04 -0.489142E-04 -0.163680E-03 + Hartree pot. SCF incomplete : 0.111258E-06 -0.584115E-07 -0.117525E-06 + Pulay + GGA : 0.183305E+00 -0.105835E+00 -0.180282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.326271E-02 0.189285E-02 0.254717E-02 + atom # 152 + Hellmann-Feynman : 0.268195E-01 -0.155671E-01 -0.141743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471927E-03 0.318286E-03 0.503435E-02 + Hartree pot. SCF incomplete : 0.710658E-07 -0.430210E-07 0.835546E-06 + Pulay + GGA : -0.245655E-01 0.142627E-01 0.142433E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.178211E-02 -0.986101E-03 0.740598E-01 + atom # 153 + Hellmann-Feynman : -0.840096E-01 0.934783E-01 0.219014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413435E-04 0.333816E-04 0.141941E-02 + Hartree pot. SCF incomplete : -0.906620E-07 -0.315505E-07 0.216478E-06 + Pulay + GGA : 0.808720E-01 -0.889088E-01 -0.190180E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.317897E-02 0.460287E-02 0.302537E-01 + atom # 154 + Hellmann-Feynman : -0.680951E-01 0.391453E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643380E-04 0.565801E-04 -0.557901E-02 + Hartree pot. SCF incomplete : -0.262312E-07 0.124428E-07 -0.102035E-06 + Pulay + GGA : 0.659988E-01 -0.379339E-01 0.187726E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.216067E-02 0.126795E-02 -0.321361E-03 + atom # 155 + Hellmann-Feynman : 0.938047E-01 0.447220E-01 0.200710E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230263E-03 -0.137741E-03 0.491245E-02 + Hartree pot. SCF incomplete : 0.144354E-06 -0.728596E-07 -0.571574E-06 + Pulay + GGA : -0.894108E-01 -0.433856E-01 -0.201644E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.416384E-02 0.119854E-02 -0.443149E-02 + atom # 156 + Hellmann-Feynman : 0.153093E+00 -0.568239E-02 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397421E-03 0.179203E-03 -0.158876E-02 + Hartree pot. SCF incomplete : -0.550968E-08 -0.785116E-07 0.344777E-06 + Pulay + GGA : -0.147634E+00 0.577189E-02 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.506122E-02 0.268629E-03 -0.642461E-01 + atom # 157 + Hellmann-Feynman : -0.408733E-02 0.119822E+00 -0.100894E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961621E-05 -0.511696E-04 0.817162E-04 + Hartree pot. SCF incomplete : -0.203012E-07 0.487119E-07 -0.496520E-06 + Pulay + GGA : 0.393580E-02 -0.117915E+00 0.127583E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.141938E-03 0.185563E-02 0.275010E-02 + atom # 158 + Hellmann-Feynman : 0.580824E-01 -0.335186E-01 -0.267218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823188E-05 -0.479345E-05 -0.146396E-02 + Hartree pot. SCF incomplete : 0.192070E-06 -0.111710E-06 -0.761785E-06 + Pulay + GGA : -0.563170E-01 0.324575E-01 0.234991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.177387E-02 -0.106602E-02 -0.336925E-01 + atom # 159 + Hellmann-Feynman : 0.609969E-01 -0.356922E-01 -0.728795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.789231E-05 0.109244E-04 -0.187572E-03 + Hartree pot. SCF incomplete : -0.113485E-07 -0.421433E-07 -0.388290E-06 + Pulay + GGA : -0.607390E-01 0.331872E-01 0.703683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.249918E-03 -0.249408E-02 -0.252997E-01 + atom # 160 + Hellmann-Feynman : -0.511203E-01 0.110667E+00 0.497033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167846E-04 -0.506769E-04 -0.192401E-03 + Hartree pot. SCF incomplete : 0.397947E-07 -0.127303E-07 -0.838797E-06 + Pulay + GGA : 0.497892E-01 -0.107854E+00 -0.483436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.131432E-02 0.276184E-02 0.134044E-01 + atom # 161 + Hellmann-Feynman : -0.347427E-01 0.200781E-01 0.423406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293123E-05 -0.199306E-05 -0.679071E-04 + Hartree pot. SCF incomplete : -0.756633E-07 0.427432E-07 -0.403475E-08 + Pulay + GGA : 0.334727E-01 -0.193443E-01 -0.404846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.126714E-02 0.731930E-03 0.184928E-01 + atom # 162 + Hellmann-Feynman : 0.980388E-01 0.344204E-02 -0.452677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354076E-04 0.925643E-05 0.182451E-03 + Hartree pot. SCF incomplete : -0.567243E-08 0.329745E-07 0.196282E-06 + Pulay + GGA : -0.958806E-01 -0.327889E-02 0.439383E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.212281E-02 0.172433E-03 -0.131114E-01 + atom # 163 + Hellmann-Feynman : -0.168493E-02 -0.981282E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493823E-04 0.330047E-04 0.153498E-03 + Hartree pot. SCF incomplete : -0.455815E-08 0.249446E-07 -0.352664E-06 + Pulay + GGA : 0.175721E-02 0.950228E-01 -0.755985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.121665E-03 -0.307238E-02 0.199387E-01 + atom # 164 + Hellmann-Feynman : 0.332352E-01 -0.191825E-01 -0.470870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129199E-05 0.109804E-05 0.422188E-04 + Hartree pot. SCF incomplete : 0.376968E-07 -0.218704E-07 -0.250463E-06 + Pulay + GGA : -0.328243E-01 0.189466E-01 0.451291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.409734E-03 -0.234830E-03 -0.195371E-01 + atom # 165 + Hellmann-Feynman : 0.197340E+00 0.540310E-01 0.124612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308937E-04 -0.111703E-04 -0.142803E-03 + Hartree pot. SCF incomplete : -0.169709E-07 0.100997E-06 -0.280613E-07 + Pulay + GGA : -0.192993E+00 -0.525720E-01 -0.127038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.431532E-02 0.144792E-02 -0.256809E-02 + atom # 166 + Hellmann-Feynman : -0.153272E+00 -0.548367E-01 -0.148488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335594E-02 -0.106663E-02 0.216797E-02 + Hartree pot. SCF incomplete : -0.426065E-06 -0.577630E-07 0.122146E-05 + Pulay + GGA : 0.168720E+00 0.472876E-01 0.149002E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.120917E-01 -0.861580E-02 0.535579E-01 + atom # 167 + Hellmann-Feynman : 0.491757E-01 -0.283843E-01 0.373590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.616990E-04 0.356948E-04 0.146001E-02 + Hartree pot. SCF incomplete : -0.138389E-07 0.846450E-08 0.207439E-06 + Pulay + GGA : -0.457625E-01 0.264557E-01 -0.346683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.335142E-02 -0.189294E-02 0.283679E-01 + atom # 168 + Hellmann-Feynman : -0.577337E-01 0.530699E-02 -0.210588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907865E-03 -0.277781E-03 -0.604722E-02 + Hartree pot. SCF incomplete : -0.378578E-07 0.174987E-07 -0.908629E-07 + Pulay + GGA : 0.603425E-01 -0.604101E-02 0.211132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.170091E-02 -0.101179E-02 -0.607751E-03 + atom # 169 + Hellmann-Feynman : 0.482973E-01 -0.487218E-01 0.190874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153368E-03 -0.186378E-03 0.519142E-02 + Hartree pot. SCF incomplete : 0.735399E-07 0.260389E-07 -0.545898E-06 + Pulay + GGA : -0.457565E-01 0.478788E-01 -0.191939E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.238747E-02 -0.102939E-02 -0.545934E-02 + atom # 170 + Hellmann-Feynman : 0.122163E+00 0.464612E-02 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196076E-03 0.344875E-04 -0.235819E-02 + Hartree pot. SCF incomplete : 0.141251E-06 0.484927E-07 0.854024E-06 + Pulay + GGA : -0.118297E+00 -0.481311E-02 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.367056E-02 -0.132450E-03 -0.748944E-01 + atom # 171 + Hellmann-Feynman : -0.731788E-02 -0.125813E+00 -0.151735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335819E-05 0.388167E-04 0.115314E-03 + Hartree pot. SCF incomplete : 0.473310E-07 0.144954E-06 -0.407564E-06 + Pulay + GGA : 0.768209E-02 0.123401E+00 0.148960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.360901E-03 -0.237331E-02 -0.266070E-02 + atom # 172 + Hellmann-Feynman : -0.316798E-02 -0.191600E-01 -0.250061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208368E-04 0.168318E-04 -0.144214E-02 + Hartree pot. SCF incomplete : 0.996822E-07 -0.155366E-07 -0.741230E-06 + Pulay + GGA : 0.301931E-02 0.199854E-01 0.219199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : -0.127730E-03 0.842209E-03 -0.323051E-01 + atom # 173 + Hellmann-Feynman : -0.206414E-01 -0.282736E-01 -0.677128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108409E-04 -0.221971E-04 -0.212817E-03 + Hartree pot. SCF incomplete : 0.104194E-06 -0.311058E-07 -0.378218E-06 + Pulay + GGA : 0.201342E-01 0.280644E-01 0.655610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.496218E-03 -0.231465E-03 -0.217311E-01 + atom # 174 + Hellmann-Feynman : -0.140847E-01 -0.821095E-01 0.405669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828556E-05 0.196947E-04 -0.168759E-03 + Hartree pot. SCF incomplete : 0.137343E-08 0.143191E-08 -0.840604E-06 + Pulay + GGA : 0.134246E-01 0.800417E-01 -0.396700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.668372E-03 -0.204807E-02 0.879971E-02 + atom # 175 + Hellmann-Feynman : -0.189378E-01 0.674968E-02 0.417891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890688E-05 -0.315871E-05 -0.656878E-04 + Hartree pot. SCF incomplete : -0.183232E-07 0.413544E-07 -0.936481E-07 + Pulay + GGA : 0.186580E-01 -0.437241E-02 -0.402013E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.288719E-03 0.237416E-02 0.158124E-01 + atom # 176 + Hellmann-Feynman : -0.832417E-01 -0.432946E-01 -0.389518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308568E-04 -0.524547E-05 0.154787E-03 + Hartree pot. SCF incomplete : 0.844782E-07 -0.161093E-07 0.264473E-06 + Pulay + GGA : 0.813939E-01 0.420378E-01 0.379573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.181693E-02 -0.126205E-02 -0.978942E-02 + atom # 177 + Hellmann-Feynman : -0.336093E-01 -0.391770E-01 0.765746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321869E-06 -0.362235E-04 0.170083E-03 + Hartree pot. SCF incomplete : 0.906120E-08 0.223878E-07 -0.479469E-06 + Pulay + GGA : 0.325234E-01 0.371687E-01 -0.744300E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.108618E-02 -0.204451E-02 0.216156E-01 + atom # 178 + Hellmann-Feynman : 0.623247E-01 -0.139159E-01 -0.464704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.219309E-04 0.213439E-06 0.647330E-04 + Hartree pot. SCF incomplete : -0.397081E-07 -0.626068E-09 -0.266446E-06 + Pulay + GGA : -0.596860E-01 0.156550E-01 0.445781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.261680E-02 0.173932E-02 -0.188579E-01 + atom # 179 + Hellmann-Feynman : -0.173027E-01 -0.511757E-01 0.241179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354547E-04 0.118463E-05 -0.136519E-03 + Hartree pot. SCF incomplete : 0.125513E-07 0.428060E-07 -0.134980E-06 + Pulay + GGA : 0.159551E-01 0.487375E-01 -0.237094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.131218E-02 -0.243701E-02 0.394821E-02 + atom # 180 + Hellmann-Feynman : -0.124957E+00 -0.507420E-01 -0.142576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275326E-03 -0.216275E-02 0.933189E-02 + Hartree pot. SCF incomplete : -0.207466E-07 0.573247E-07 0.868849E-06 + Pulay + GGA : 0.126383E+00 0.547993E-01 0.143222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.170158E-02 0.189466E-02 0.738842E-01 + atom # 181 + Hellmann-Feynman : -0.136384E+00 0.198588E-01 0.316184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722052E-04 0.335267E-04 0.126351E-02 + Hartree pot. SCF incomplete : 0.181444E-07 0.323128E-07 0.359562E-07 + Pulay + GGA : 0.132322E+00 -0.188089E-01 -0.282842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.398986E-02 0.108352E-02 0.346052E-01 + atom # 182 + Hellmann-Feynman : 0.312525E-01 -0.136787E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278162E-03 -0.655563E-03 -0.578984E-02 + Hartree pot. SCF incomplete : 0.514891E-07 -0.302283E-07 -0.193242E-07 + Pulay + GGA : -0.272633E-01 0.119903E-01 0.191175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.371103E-02 -0.234407E-02 0.385248E-02 + atom # 183 + Hellmann-Feynman : -0.181787E-01 0.663904E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221947E-03 -0.678085E-04 0.519132E-02 + Hartree pot. SCF incomplete : 0.643801E-07 0.430997E-07 -0.546917E-06 + Pulay + GGA : 0.187212E-01 -0.637733E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.320582E-03 0.254936E-02 -0.546010E-02 + atom # 184 + Hellmann-Feynman : 0.219400E-01 0.127882E-01 0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251825E-03 -0.186153E-03 -0.183613E-02 + Hartree pot. SCF incomplete : 0.141531E-06 0.809865E-07 0.480675E-06 + Pulay + GGA : -0.210735E-01 -0.122859E-01 -0.146042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.614816E-03 0.316186E-03 -0.601592E-01 + atom # 185 + Hellmann-Feynman : -0.112596E+00 0.565514E-01 -0.151757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315954E-04 -0.217053E-04 0.115263E-03 + Hartree pot. SCF incomplete : 0.149889E-06 -0.322126E-07 -0.408131E-06 + Pulay + GGA : 0.110696E+00 -0.550423E-01 0.148980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.186800E-02 0.148727E-02 -0.266203E-02 + atom # 186 + Hellmann-Feynman : -0.135630E-01 -0.782834E-02 -0.141904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140803E-04 0.805559E-05 -0.145757E-02 + Hartree pot. SCF incomplete : -0.891304E-09 -0.384560E-08 -0.100191E-05 + Pulay + GGA : 0.137021E-01 0.786704E-02 0.115641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.153160E-03 0.467506E-04 -0.277218E-01 + atom # 187 + Hellmann-Feynman : -0.446745E-01 -0.258081E-01 -0.633833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885424E-05 -0.482531E-05 -0.229936E-03 + Hartree pot. SCF incomplete : 0.635580E-07 0.360483E-07 -0.450485E-06 + Pulay + GGA : 0.431764E-01 0.249146E-01 0.611850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.150696E-02 -0.898294E-03 -0.222130E-01 + atom # 188 + Hellmann-Feynman : -0.781195E-01 0.288556E-01 0.405664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130615E-04 -0.172497E-04 -0.168804E-03 + Hartree pot. SCF incomplete : 0.197139E-08 0.138663E-08 -0.839944E-06 + Pulay + GGA : 0.759975E-01 -0.283905E-01 -0.396696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.210902E-02 0.447834E-03 0.879836E-02 + atom # 189 + Hellmann-Feynman : -0.663633E-01 -0.383122E-01 0.455589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271959E-05 0.114339E-05 -0.720748E-04 + Hartree pot. SCF incomplete : -0.267083E-07 -0.133484E-07 -0.104017E-06 + Pulay + GGA : 0.656858E-01 0.379221E-01 -0.438133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.674777E-03 -0.388995E-03 0.173835E-01 + atom # 190 + Hellmann-Feynman : 0.141380E-01 0.817008E-02 -0.379359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258466E-04 -0.148059E-04 0.138398E-03 + Hartree pot. SCF incomplete : -0.108688E-07 -0.730096E-08 0.162934E-06 + Pulay + GGA : -0.141782E-01 -0.819313E-02 0.368213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.661176E-04 -0.378645E-04 -0.110078E-01 + atom # 191 + Hellmann-Feynman : -0.507447E-01 -0.951049E-02 0.765742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.310971E-04 0.173321E-04 0.170012E-03 + Hartree pot. SCF incomplete : 0.234220E-07 -0.673195E-08 -0.476498E-06 + Pulay + GGA : 0.484367E-01 0.961664E-02 -0.744293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.233902E-02 0.123473E-03 0.216178E-01 + atom # 192 + Hellmann-Feynman : 0.189750E-01 0.109564E-01 -0.483819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195644E-05 0.148811E-05 0.604568E-04 + Hartree pot. SCF incomplete : 0.157114E-07 0.125224E-07 -0.304763E-06 + Pulay + GGA : -0.172394E-01 -0.995314E-02 0.462005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.173760E-02 0.100477E-02 -0.217547E-01 + atom # 193 + Hellmann-Feynman : -0.203169E-01 -0.117083E-01 0.125672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149064E-04 -0.904993E-05 -0.144399E-03 + Hartree pot. SCF incomplete : 0.100603E-06 0.536967E-07 -0.913817E-07 + Pulay + GGA : 0.169228E-01 0.975790E-02 -0.124584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.340884E-02 -0.195938E-02 0.943653E-03 + atom # 194 + Hellmann-Feynman : -0.106259E+00 -0.831592E-01 -0.142578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176280E-02 0.140696E-02 0.932879E-02 + Hartree pot. SCF incomplete : 0.356914E-07 -0.519347E-07 0.868627E-06 + Pulay + GGA : 0.110487E+00 0.823395E-01 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.246537E-02 0.587245E-03 0.739086E-01 + atom # 195 + Hellmann-Feynman : -0.733429E-01 -0.423634E-01 0.241605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255820E-03 0.147344E-03 0.124341E-02 + Hartree pot. SCF incomplete : 0.360983E-08 0.202819E-08 0.140983E-06 + Pulay + GGA : 0.705362E-01 0.407856E-01 -0.216420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.255086E-02 -0.143045E-02 0.264285E-01 + atom # 196 + Hellmann-Feynman : 0.113483E-01 0.643393E-02 -0.185443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134893E-02 -0.757615E-03 -0.665362E-02 + Hartree pot. SCF incomplete : -0.455622E-07 -0.301749E-07 -0.178334E-06 + Pulay + GGA : -0.129004E-01 -0.732816E-02 0.186916E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.290100E-02 -0.165187E-02 0.807160E-02 + atom # 197 + Hellmann-Feynman : -0.379027E-01 0.157516E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207724E-03 -0.135134E-03 0.518297E-02 + Hartree pot. SCF incomplete : 0.275407E-06 -0.841671E-07 -0.410671E-06 + Pulay + GGA : 0.370706E-01 -0.148939E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.103957E-02 0.722516E-03 -0.143449E-02 + atom # 198 + Hellmann-Feynman : 0.650012E-01 0.103630E+00 0.141816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327608E-04 -0.248280E-03 -0.235798E-02 + Hartree pot. SCF incomplete : 0.119280E-06 0.995704E-07 0.852843E-06 + Pulay + GGA : -0.632142E-01 -0.100198E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.175429E-02 0.318339E-02 -0.748974E-01 + atom # 199 + Hellmann-Feynman : -0.101637E+00 -0.474423E-01 -0.715066E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214226E-04 0.145828E-04 0.861598E-04 + Hartree pot. SCF incomplete : 0.123509E-07 0.292294E-07 -0.366892E-06 + Pulay + GGA : 0.988377E-01 0.462256E-01 0.736091E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.277815E-02 -0.120203E-02 0.218829E-02 + atom # 200 + Hellmann-Feynman : -0.181953E-01 0.684061E-02 -0.250055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250307E-04 0.950835E-05 -0.144210E-02 + Hartree pot. SCF incomplete : 0.387974E-07 0.927478E-07 -0.739515E-06 + Pulay + GGA : 0.188716E-01 -0.744569E-02 0.219193E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.701444E-03 -0.595474E-03 -0.323053E-01 + atom # 201 + Hellmann-Feynman : -0.347849E-01 -0.378281E-02 -0.677119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141127E-04 0.209997E-04 -0.212842E-03 + Hartree pot. SCF incomplete : 0.262797E-07 0.105928E-06 -0.379374E-06 + Pulay + GGA : 0.343749E-01 0.340452E-02 0.655600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.424024E-03 -0.357185E-03 -0.217323E-01 + atom # 202 + Hellmann-Feynman : -0.888611E-01 -0.725381E-02 0.526990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124879E-04 0.154198E-04 -0.217765E-03 + Hartree pot. SCF incomplete : 0.190412E-07 0.617360E-07 -0.798798E-06 + Pulay + GGA : 0.871682E-01 0.771447E-02 -0.513665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.168035E-02 0.476134E-03 0.131064E-01 + atom # 203 + Hellmann-Feynman : -0.360811E-02 -0.197588E-01 0.417882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.686800E-05 -0.675513E-05 -0.656568E-04 + Hartree pot. SCF incomplete : 0.246347E-07 -0.398082E-07 -0.922854E-07 + Pulay + GGA : 0.552727E-02 0.183286E-01 -0.402004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.191232E-02 -0.143697E-02 0.158115E-01 + atom # 204 + Hellmann-Feynman : -0.790953E-01 -0.504385E-01 -0.389510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107250E-04 0.295015E-04 0.154792E-03 + Hartree pot. SCF incomplete : 0.299961E-07 0.817852E-07 0.264637E-06 + Pulay + GGA : 0.770837E-01 0.494667E-01 0.379565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.200092E-02 -0.942186E-03 -0.979016E-02 + atom # 205 + Hellmann-Feynman : -0.866498E-01 -0.104243E+00 0.586669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481271E-04 0.376285E-04 0.209546E-03 + Hartree pot. SCF incomplete : 0.115604E-06 0.121374E-06 -0.493990E-06 + Pulay + GGA : 0.824789E-01 0.100110E+00 -0.569226E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.412270E-02 -0.409573E-02 0.176524E-01 + atom # 206 + Hellmann-Feynman : 0.191281E-01 0.609122E-01 -0.464690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111161E-04 -0.185467E-04 0.647364E-04 + Hartree pot. SCF incomplete : -0.268785E-07 -0.322564E-07 -0.270122E-06 + Pulay + GGA : -0.163038E-01 -0.594961E-01 0.445769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.281316E-02 0.139757E-02 -0.188571E-01 + atom # 207 + Hellmann-Feynman : -0.529694E-01 0.106223E-01 0.241183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191708E-04 0.293870E-04 -0.136482E-03 + Hartree pot. SCF incomplete : 0.459452E-07 -0.158956E-07 -0.132351E-06 + Pulay + GGA : 0.501771E-01 -0.105556E-01 -0.237097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.277307E-02 0.960913E-04 0.394948E-02 + atom # 208 + Hellmann-Feynman : -0.420223E-02 -0.105328E+00 -0.141794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119797E-03 -0.777498E-03 0.534384E-02 + Hartree pot. SCF incomplete : 0.604302E-07 0.170078E-06 0.681683E-06 + Pulay + GGA : 0.494826E-02 0.999362E-01 0.142496E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.626295E-03 -0.616877E-02 0.755447E-01 + atom # 209 + Hellmann-Feynman : -0.509971E-01 -0.128073E+00 0.316177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648173E-04 0.463061E-04 0.126338E-02 + Hartree pot. SCF incomplete : 0.364252E-07 -0.708617E-09 0.379842E-07 + Pulay + GGA : 0.498381E-01 0.124093E+00 -0.282835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.109423E-02 -0.393385E-02 0.346056E-01 + atom # 210 + Hellmann-Feynman : 0.392783E-02 0.336439E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.724966E-03 0.113640E-03 -0.579691E-02 + Hartree pot. SCF incomplete : -0.302904E-09 0.560056E-07 -0.217970E-07 + Pulay + GGA : -0.339690E-02 -0.293457E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.194043E-03 0.441195E-02 0.384962E-02 + atom # 211 + Hellmann-Feynman : 0.531374E-01 -0.305302E-01 0.192835E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310716E-04 -0.366940E-04 0.542059E-02 + Hartree pot. SCF incomplete : -0.116680E-06 0.694453E-07 -0.329717E-06 + Pulay + GGA : -0.524819E-01 0.301491E-01 -0.193627E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : 0.686435E-03 -0.417774E-03 -0.250438E-02 + atom # 212 + Hellmann-Feynman : -0.471244E-01 0.273012E-01 0.142814E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200202E-03 -0.156447E-03 -0.261965E-02 + Hartree pot. SCF incomplete : 0.250850E-07 -0.103389E-07 0.700253E-06 + Pulay + GGA : 0.454438E-01 -0.263305E-01 -0.143495E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.148036E-02 0.814284E-03 -0.707520E-01 + atom # 213 + Hellmann-Feynman : 0.190039E+00 -0.109715E+00 -0.617957E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561237E-04 0.326863E-04 0.771789E-04 + Hartree pot. SCF incomplete : -0.115182E-06 0.662382E-07 -0.596277E-06 + Pulay + GGA : -0.185220E+00 0.106926E+00 0.627023E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.476260E-02 -0.275718E-02 0.983198E-03 + atom # 214 + Hellmann-Feynman : -0.480109E-01 0.104526E-01 -0.131754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788463E-05 -0.548362E-05 -0.147427E-02 + Hartree pot. SCF incomplete : 0.460217E-08 -0.209605E-07 -0.616270E-06 + Pulay + GGA : 0.453750E-01 -0.994773E-02 0.105772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.264377E-02 0.499394E-03 -0.274569E-01 + atom # 215 + Hellmann-Feynman : -0.370321E-01 0.213637E-01 -0.812861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236347E-04 -0.132076E-04 -0.154721E-03 + Hartree pot. SCF incomplete : -0.117634E-07 0.659229E-08 -0.374725E-06 + Pulay + GGA : 0.350854E-01 -0.202683E-01 0.784733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.192302E-02 0.108219E-02 -0.282828E-01 + atom # 216 + Hellmann-Feynman : 0.767211E-01 -0.442836E-01 0.531345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136295E-04 0.759431E-05 -0.224478E-03 + Hartree pot. SCF incomplete : 0.107461E-06 -0.657974E-07 -0.873859E-06 + Pulay + GGA : -0.747829E-01 0.431668E-01 -0.518951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.192472E-02 -0.110926E-02 0.121685E-01 + atom # 217 + Hellmann-Feynman : -0.870396E-02 0.133025E-01 0.443163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304941E-05 -0.633089E-05 -0.591334E-04 + Hartree pot. SCF incomplete : 0.593989E-07 0.560253E-07 -0.409269E-07 + Pulay + GGA : 0.775148E-02 -0.125141E-01 -0.424874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.955473E-03 0.782119E-03 0.182296E-01 + atom # 218 + Hellmann-Feynman : -0.148095E+00 0.855139E-01 -0.480133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499583E-04 -0.286726E-04 0.185836E-03 + Hartree pot. SCF incomplete : 0.598953E-07 -0.380908E-07 0.222101E-06 + Pulay + GGA : 0.144806E+00 -0.836144E-01 0.465165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.323936E-02 0.187082E-02 -0.147818E-01 + atom # 219 + Hellmann-Feynman : 0.244780E-01 -0.140959E-01 0.676486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487601E-04 -0.284872E-04 0.193749E-03 + Hartree pot. SCF incomplete : 0.487783E-08 0.249467E-09 -0.279651E-06 + Pulay + GGA : -0.250839E-01 0.144735E-01 -0.649781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.557166E-03 0.349113E-03 0.268981E-01 + atom # 220 + Hellmann-Feynman : 0.498013E-01 0.463294E-01 -0.498210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315993E-04 0.615506E-05 0.711373E-04 + Hartree pot. SCF incomplete : -0.595978E-07 -0.399395E-07 -0.393615E-06 + Pulay + GGA : -0.493291E-01 -0.456843E-01 0.477831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.440539E-03 0.651183E-03 -0.203078E-01 + atom # 221 + Hellmann-Feynman : -0.353096E-01 0.203941E-01 0.182312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108317E-04 -0.667710E-05 -0.110692E-03 + Hartree pot. SCF incomplete : -0.938957E-07 0.534779E-07 -0.253913E-06 + Pulay + GGA : 0.337319E-01 -0.194749E-01 -0.179888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.156693E-02 0.912571E-03 0.231317E-02 + atom # 222 + Hellmann-Feynman : -0.449120E-01 0.258253E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211438E-03 0.165884E-03 0.560988E-02 + Hartree pot. SCF incomplete : -0.119666E-06 0.705211E-07 0.724487E-06 + Pulay + GGA : 0.432831E-01 -0.248762E-01 0.144304E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.184052E-02 0.111502E-02 0.688042E-01 + atom # 223 + Hellmann-Feynman : -0.389678E-01 -0.119516E+00 0.219022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801649E-05 -0.525789E-04 0.141918E-02 + Hartree pot. SCF incomplete : 0.722532E-07 -0.632663E-07 0.219279E-06 + Pulay + GGA : 0.366132E-01 0.114576E+00 -0.190187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.236261E-02 -0.499254E-02 0.302537E-01 + atom # 224 + Hellmann-Feynman : 0.322853E-01 -0.187929E-01 -0.166773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449874E-03 0.279455E-03 -0.595394E-02 + Hartree pot. SCF incomplete : -0.430138E-07 0.236706E-07 -0.832917E-07 + Pulay + GGA : -0.294178E-01 0.171401E-01 0.168024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.241750E-02 -0.137337E-02 0.655582E-02 + atom # 225 + Hellmann-Feynman : -0.267147E-06 0.615176E-01 0.192837E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101371E-10 0.170574E-04 0.542073E-02 + Hartree pot. SCF incomplete : 0.779367E-12 -0.135408E-06 -0.332244E-06 + Pulay + GGA : 0.572020E-06 -0.607646E-01 -0.193630E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.304884E-06 0.769968E-03 -0.250418E-02 + atom # 226 + Hellmann-Feynman : -0.182869E+00 -0.105428E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.794418E-04 0.484183E-05 -0.299727E-02 + Hartree pot. SCF incomplete : -0.222095E-06 -0.129440E-06 0.708575E-06 + Pulay + GGA : 0.177529E+00 0.102343E+00 -0.142353E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.526103E-02 -0.308052E-02 -0.731331E-01 + atom # 227 + Hellmann-Feynman : -0.275316E-06 0.219450E+00 -0.618144E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138485E-10 -0.643925E-04 0.771335E-04 + Hartree pot. SCF incomplete : 0.405083E-10 -0.130511E-06 -0.598352E-06 + Pulay + GGA : 0.582992E-06 -0.213896E+00 0.627214E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.307731E-06 0.549029E-02 0.983537E-03 + atom # 228 + Hellmann-Feynman : -0.361611E-06 0.351841E-04 -0.308278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879668E-11 -0.216477E-07 -0.143739E-02 + Hartree pot. SCF incomplete : -0.957690E-11 -0.961581E-09 -0.304160E-06 + Pulay + GGA : 0.466790E-06 -0.764618E-04 0.276251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.105178E-06 -0.413003E-04 -0.334650E-01 + atom # 229 + Hellmann-Feynman : 0.737520E-01 0.425816E-01 -0.763434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.307880E-04 -0.173268E-04 -0.181114E-03 + Hartree pot. SCF incomplete : -0.140812E-06 -0.804656E-07 -0.467807E-06 + Pulay + GGA : -0.720949E-01 -0.416541E-01 0.738301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : 0.162612E-02 0.910091E-03 -0.253145E-01 + atom # 230 + Hellmann-Feynman : -0.280898E-06 0.885856E-01 0.531353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138564E-10 -0.159813E-04 -0.224528E-03 + Hartree pot. SCF incomplete : -0.366798E-10 0.123941E-06 -0.871080E-06 + Pulay + GGA : 0.576345E-06 -0.863477E-01 -0.518961E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.295424E-06 0.222204E-02 0.121664E-01 + atom # 231 + Hellmann-Feynman : -0.361951E-06 0.248902E-04 0.478538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508147E-11 -0.315502E-06 -0.346809E-04 + Hartree pot. SCF incomplete : -0.494741E-10 -0.495144E-08 -0.450849E-07 + Pulay + GGA : 0.447630E-06 -0.236508E-04 -0.459595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.856346E-07 0.918914E-06 0.189083E-01 + atom # 232 + Hellmann-Feynman : 0.138134E+00 0.797566E-01 -0.452171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672455E-04 -0.386284E-04 0.183573E-03 + Hartree pot. SCF incomplete : -0.269987E-07 -0.171715E-07 0.484188E-06 + Pulay + GGA : -0.134530E+00 -0.776762E-01 0.441283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.353682E-02 0.204175E-02 -0.107037E-01 + atom # 233 + Hellmann-Feynman : -0.277610E-06 0.282649E-01 0.676482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262998E-10 0.560650E-04 0.193653E-03 + Hartree pot. SCF incomplete : 0.544930E-10 0.310804E-08 -0.284289E-06 + Pulay + GGA : 0.559796E-06 -0.289371E-01 -0.649779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.282267E-06 -0.616095E-03 0.268960E-01 + atom # 234 + Hellmann-Feynman : -0.357273E-06 0.207061E-04 -0.590178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.852985E-11 0.317168E-06 0.106188E-03 + Hartree pot. SCF incomplete : -0.115257E-09 -0.656545E-08 -0.429448E-06 + Pulay + GGA : 0.447838E-06 -0.197128E-04 0.560004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.904576E-07 0.130385E-05 -0.300683E-01 + atom # 235 + Hellmann-Feynman : 0.186651E+00 0.107776E+00 0.182993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839995E-04 -0.489142E-04 -0.163680E-03 + Hartree pot. SCF incomplete : -0.111253E-06 -0.584912E-07 -0.117454E-06 + Pulay + GGA : -0.183304E+00 -0.105835E+00 -0.180282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.326309E-02 0.189292E-02 0.254724E-02 + atom # 236 + Hellmann-Feynman : -0.276070E-06 -0.519690E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412264E-11 -0.203484E-03 0.560777E-02 + Hartree pot. SCF incomplete : -0.138195E-10 -0.138677E-06 0.722887E-06 + Pulay + GGA : 0.567300E-06 0.500848E-01 0.144304E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : 0.291213E-06 -0.208789E-02 0.688047E-01 + atom # 237 + Hellmann-Feynman : -0.354069E-06 0.759243E-05 0.187908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104737E-11 -0.472693E-07 0.144656E-02 + Hartree pot. SCF incomplete : -0.914476E-11 -0.606195E-09 0.229366E-06 + Pulay + GGA : 0.455230E-06 0.349793E-04 -0.165418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.101153E-06 0.425239E-04 0.239373E-01 + atom # 238 + Hellmann-Feynman : 0.680943E-01 0.391453E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.643380E-04 0.565802E-04 -0.557901E-02 + Hartree pot. SCF incomplete : 0.264588E-07 0.123934E-07 -0.101812E-06 + Pulay + GGA : -0.659976E-01 -0.379338E-01 0.187726E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.216103E-02 0.126807E-02 -0.321380E-03 + atom # 239 + Hellmann-Feynman : -0.545784E-02 -0.404422E-01 0.196937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204663E-03 -0.140440E-03 0.518309E-02 + Hartree pot. SCF incomplete : 0.665960E-07 0.277167E-06 -0.412367E-06 + Pulay + GGA : 0.578632E-02 0.392899E-01 -0.197599E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.123890E-03 -0.129251E-02 -0.143434E-02 + atom # 240 + Hellmann-Feynman : -0.175309E-06 -0.543153E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.440721E-10 0.190104E-03 -0.261962E-02 + Hartree pot. SCF incomplete : -0.411449E-10 0.231964E-07 0.700616E-06 + Pulay + GGA : 0.621057E-06 0.523725E-01 -0.143495E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.445751E-06 -0.175271E-02 -0.707549E-01 + atom # 241 + Hellmann-Feynman : -0.919016E-01 -0.643222E-01 -0.714914E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230573E-04 0.117973E-04 0.861540E-04 + Hartree pot. SCF incomplete : 0.317685E-07 -0.117462E-08 -0.368258E-06 + Pulay + GGA : 0.894546E-01 0.624938E-01 0.735954E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.242395E-02 -0.181656E-02 0.218979E-02 + atom # 242 + Hellmann-Feynman : -0.149524E-01 -0.467907E-01 -0.131729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.863053E-05 -0.417053E-05 -0.147431E-02 + Hartree pot. SCF incomplete : -0.169576E-07 0.137323E-07 -0.617435E-06 + Pulay + GGA : 0.141098E-01 0.441920E-01 0.105748E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.851216E-03 -0.260288E-02 -0.274561E-01 + atom # 243 + Hellmann-Feynman : -0.188225E-06 -0.427899E-01 -0.812884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177214E-10 0.277562E-04 -0.154739E-03 + Hartree pot. SCF incomplete : -0.301380E-11 -0.111834E-07 -0.372556E-06 + Pulay + GGA : 0.682622E-06 0.405124E-01 0.784755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.494412E-06 -0.224975E-02 -0.282838E-01 + atom # 244 + Hellmann-Feynman : -0.507238E-01 -0.733312E-01 0.527001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198256E-04 0.267018E-05 -0.217775E-03 + Hartree pot. SCF incomplete : 0.616361E-07 -0.855006E-08 -0.805314E-06 + Pulay + GGA : 0.502745E-01 0.716382E-01 -0.513677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.429465E-03 -0.169038E-02 0.131056E-01 + atom # 245 + Hellmann-Feynman : 0.717153E-02 -0.141766E-01 0.443160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668423E-05 0.514321E-08 -0.591501E-04 + Hartree pot. SCF incomplete : 0.792793E-07 0.265760E-07 -0.431972E-07 + Pulay + GGA : -0.696418E-02 0.129583E-01 -0.424870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.200742E-03 -0.121823E-02 0.182303E-01 + atom # 246 + Hellmann-Feynman : -0.187579E-06 -0.171011E+00 -0.480134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.329804E-10 0.577732E-04 0.185878E-03 + Hartree pot. SCF incomplete : 0.627436E-10 0.755631E-07 0.222362E-06 + Pulay + GGA : 0.664932E-06 0.167213E+00 0.465167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.477448E-06 -0.374100E-02 -0.147812E-01 + atom # 247 + Hellmann-Feynman : -0.133621E+00 -0.228673E-01 0.586699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.569215E-04 0.223079E-04 0.209576E-03 + Hartree pot. SCF incomplete : 0.163022E-06 0.422788E-07 -0.492922E-06 + Pulay + GGA : 0.127930E+00 0.213665E-01 -0.569257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.563450E-02 -0.147851E-02 0.176513E-01 + atom # 248 + Hellmann-Feynman : 0.650574E-01 0.199488E-01 -0.498231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108456E-04 -0.298998E-04 0.711774E-04 + Hartree pot. SCF incomplete : -0.601157E-07 -0.319216E-07 -0.389334E-06 + Pulay + GGA : -0.642619E-01 -0.198605E-01 0.477853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.784548E-03 0.584336E-04 -0.203074E-01 + atom # 249 + Hellmann-Feynman : -0.199327E-06 -0.407866E-01 0.182329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194678E-10 0.120013E-04 -0.110727E-03 + Hartree pot. SCF incomplete : -0.116073E-09 -0.105537E-06 -0.247620E-06 + Pulay + GGA : 0.739528E-06 0.389725E-01 -0.179905E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.540104E-06 -0.180226E-02 0.231325E-02 + atom # 250 + Hellmann-Feynman : -0.931598E-01 0.488157E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775198E-03 0.347858E-03 0.534880E-02 + Hartree pot. SCF incomplete : 0.179527E-06 -0.351686E-07 0.679118E-06 + Pulay + GGA : 0.888553E-01 -0.454721E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.507953E-02 0.369141E-02 0.755546E-01 + atom # 251 + Hellmann-Feynman : -0.122959E+00 0.260020E-01 0.218999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494756E-04 0.191307E-04 0.141918E-02 + Hartree pot. SCF incomplete : -0.183665E-07 0.949484E-07 0.215838E-06 + Pulay + GGA : 0.117470E+00 -0.255074E-01 -0.190165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.553845E-02 0.513815E-03 0.302530E-01 + atom # 252 + Hellmann-Feynman : -0.188156E-06 0.371267E-01 -0.166777E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.402367E-11 -0.501388E-03 -0.595351E-02 + Hartree pot. SCF incomplete : -0.110638E-09 -0.497067E-07 -0.848675E-07 + Pulay + GGA : 0.643870E-06 -0.338153E-01 0.168028E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.455607E-06 0.280996E-02 0.655461E-02 + atom # 253 + Hellmann-Feynman : 0.156347E-06 -0.865857E-01 0.203127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481284E-09 0.332324E-04 0.516662E-02 + Hartree pot. SCF incomplete : 0.110627E-09 -0.503563E-08 -0.465557E-06 + Pulay + GGA : 0.163603E-06 0.826693E-01 -0.203576E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : 0.319580E-06 -0.388321E-02 0.678548E-03 + atom # 254 + Hellmann-Feynman : -0.122163E+00 0.464623E-02 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196076E-03 0.344871E-04 -0.235819E-02 + Hartree pot. SCF incomplete : -0.140846E-06 0.484026E-07 0.853969E-06 + Pulay + GGA : 0.118297E+00 -0.481321E-02 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.367044E-02 -0.132447E-03 -0.748943E-01 + atom # 255 + Hellmann-Feynman : 0.156833E-06 -0.101170E+00 -0.109077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484612E-09 0.708576E-05 0.100458E-03 + Hartree pot. SCF incomplete : -0.131951E-10 0.133714E-06 -0.365811E-06 + Pulay + GGA : 0.172971E-06 0.985069E-01 0.108527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.329307E-06 -0.265629E-02 -0.449786E-03 + atom # 256 + Hellmann-Feynman : -0.362629E-07 0.303258E-01 -0.165711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.509048E-09 0.291805E-05 -0.143483E-02 + Hartree pot. SCF incomplete : 0.230367E-09 0.692485E-08 -0.717481E-06 + Pulay + GGA : -0.283228E-06 -0.277724E-01 0.139161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.319769E-06 0.255632E-02 -0.279856E-01 + atom # 257 + Hellmann-Feynman : 0.206415E-01 -0.282735E-01 -0.677128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108408E-04 -0.221973E-04 -0.212817E-03 + Hartree pot. SCF incomplete : -0.104312E-06 -0.314323E-07 -0.377692E-06 + Pulay + GGA : -0.201342E-01 0.280643E-01 0.655610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.496375E-03 -0.231424E-03 -0.217312E-01 + atom # 258 + Hellmann-Feynman : 0.151530E-06 -0.607295E-01 0.394751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498456E-09 -0.184319E-05 -0.176938E-03 + Hartree pot. SCF incomplete : 0.252444E-09 0.430230E-07 -0.690094E-06 + Pulay + GGA : 0.164878E-06 0.580732E-01 -0.385276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.316162E-06 -0.265808E-02 0.929773E-02 + atom # 259 + Hellmann-Feynman : -0.291508E-07 0.480560E-01 0.418342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493578E-09 -0.208976E-04 -0.503852E-04 + Hartree pot. SCF incomplete : -0.106886E-09 -0.718348E-07 0.257987E-07 + Pulay + GGA : -0.302708E-07 -0.440982E-01 -0.401772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.600221E-07 0.393681E-02 0.165204E-01 + atom # 260 + Hellmann-Feynman : 0.832418E-01 -0.432945E-01 -0.389518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308567E-04 -0.524573E-05 0.154787E-03 + Hartree pot. SCF incomplete : -0.845159E-07 -0.161353E-07 0.264529E-06 + Pulay + GGA : -0.813938E-01 0.420378E-01 0.379573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.181710E-02 -0.126199E-02 -0.978943E-02 + atom # 261 + Hellmann-Feynman : 0.149854E-06 -0.382321E-02 0.584666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497864E-09 -0.662488E-04 0.235354E-03 + Hartree pot. SCF incomplete : -0.150810E-09 0.232024E-07 -0.379451E-06 + Pulay + GGA : 0.160996E-06 0.400825E-02 -0.561684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.310202E-06 0.118817E-03 0.232167E-01 + atom # 262 + Hellmann-Feynman : -0.357339E-07 -0.317048E-01 -0.412849E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498960E-09 -0.247887E-05 0.632042E-04 + Hartree pot. SCF incomplete : -0.891072E-11 0.689399E-07 -0.193283E-06 + Pulay + GGA : -0.762876E-07 0.329521E-01 0.394194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.112529E-06 0.124491E-02 -0.185926E-01 + atom # 263 + Hellmann-Feynman : 0.173028E-01 -0.511756E-01 0.241179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354546E-04 0.118437E-05 -0.136519E-03 + Hartree pot. SCF incomplete : -0.123429E-07 0.427223E-07 -0.134918E-06 + Pulay + GGA : -0.159550E-01 0.487373E-01 -0.237094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.131235E-02 -0.243700E-02 0.394821E-02 + atom # 264 + Hellmann-Feynman : 0.120542E-06 -0.111886E+00 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.738042E-09 -0.583545E-04 0.592113E-02 + Hartree pot. SCF incomplete : 0.930288E-10 0.274693E-07 0.558981E-06 + Pulay + GGA : 0.184137E-06 0.110349E+00 0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : 0.304034E-06 -0.159564E-02 0.734768E-01 + atom # 265 + Hellmann-Feynman : -0.446688E-07 -0.404819E-01 0.111533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484863E-09 0.144944E-04 0.133269E-02 + Hartree pot. SCF incomplete : -0.586452E-10 -0.194437E-07 0.347288E-06 + Pulay + GGA : 0.371084E-07 0.388936E-01 -0.892019E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.810390E-08 -0.157383E-02 0.236645E-01 + atom # 266 + Hellmann-Feynman : -0.312524E-01 -0.136786E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278162E-03 -0.655563E-03 -0.578984E-02 + Hartree pot. SCF incomplete : -0.514683E-07 -0.303951E-07 -0.194695E-07 + Pulay + GGA : 0.272634E-01 0.119901E-01 0.191175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : -0.371089E-02 -0.234404E-02 0.385245E-02 + atom # 267 + Hellmann-Feynman : -0.496661E-01 -0.285226E-01 0.181348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505078E-05 -0.157649E-04 0.529379E-02 + Hartree pot. SCF incomplete : 0.216533E-07 0.519148E-08 -0.276434E-06 + Pulay + GGA : 0.486701E-01 0.279450E-01 -0.182489E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : -0.990937E-03 -0.593345E-03 -0.611717E-02 + atom # 268 + Hellmann-Feynman : 0.213213E-06 -0.510012E-01 0.145772E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.684082E-09 -0.238764E-03 -0.213370E-02 + Hartree pot. SCF incomplete : -0.942048E-10 0.260349E-06 0.347820E-06 + Pulay + GGA : 0.822593E-07 0.488554E-01 -0.146336E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : 0.294694E-06 -0.238426E-02 -0.585636E-01 + atom # 269 + Hellmann-Feynman : -0.797317E-02 -0.459514E-02 -0.583201E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522976E-05 -0.262349E-05 0.110338E-03 + Hartree pot. SCF incomplete : 0.657636E-07 0.410533E-07 -0.459459E-06 + Pulay + GGA : 0.857641E-02 0.493559E-02 0.600923E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.598078E-03 0.337860E-03 0.188206E-02 + atom # 270 + Hellmann-Feynman : 0.208017E-01 -0.372629E-01 -0.258678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175174E-04 -0.245858E-04 -0.144397E-02 + Hartree pot. SCF incomplete : -0.101647E-07 -0.159439E-07 -0.683666E-06 + Pulay + GGA : -0.195439E-01 0.358123E-01 0.227818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.124023E-02 -0.147519E-02 -0.323052E-01 + atom # 271 + Hellmann-Feynman : 0.230814E-06 -0.816227E-01 -0.673672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.519311E-09 -0.210664E-05 -0.192430E-03 + Hartree pot. SCF incomplete : 0.931159E-10 0.652188E-07 -0.370528E-06 + Pulay + GGA : 0.177001E-06 0.800044E-01 0.651463E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : 0.407389E-06 -0.162032E-02 -0.224014E-01 + atom # 272 + Hellmann-Feynman : -0.980464E-01 -0.565965E-01 0.387009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238301E-04 0.135908E-04 -0.168963E-03 + Hartree pot. SCF incomplete : -0.168871E-07 -0.875932E-08 -0.753902E-06 + Pulay + GGA : 0.943050E-01 0.544378E-01 -0.379426E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.371766E-02 -0.214510E-02 0.741311E-02 + atom # 273 + Hellmann-Feynman : 0.650686E-02 -0.583748E-01 0.434368E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163554E-04 0.112672E-04 -0.636344E-04 + Hartree pot. SCF incomplete : -0.448047E-07 0.356038E-07 -0.233257E-07 + Pulay + GGA : -0.605692E-02 0.564293E-01 -0.416718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.433531E-03 -0.193420E-02 0.175860E-01 + atom # 274 + Hellmann-Feynman : 0.228169E-06 0.317916E-02 -0.363111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511099E-09 -0.442584E-05 0.139468E-03 + Hartree pot. SCF incomplete : -0.988315E-10 -0.209603E-07 0.290119E-06 + Pulay + GGA : 0.112936E-06 -0.217420E-02 0.352980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : 0.340495E-06 0.100051E-02 -0.999083E-02 + atom # 275 + Hellmann-Feynman : 0.645657E-03 0.376447E-03 0.605139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379442E-05 -0.251690E-05 0.227761E-03 + Hartree pot. SCF incomplete : 0.637838E-07 0.385093E-07 -0.297216E-06 + Pulay + GGA : -0.377949E-03 -0.194339E-03 -0.585035E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.263977E-03 0.179629E-03 0.203317E-01 + atom # 276 + Hellmann-Feynman : 0.447662E-02 -0.247024E-01 -0.355814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134489E-04 0.898666E-05 0.460334E-04 + Hartree pot. SCF incomplete : 0.668349E-09 0.932612E-07 -0.413670E-06 + Pulay + GGA : -0.606554E-02 0.241836E-01 0.338384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.160237E-02 -0.509654E-03 -0.173843E-01 + atom # 277 + Hellmann-Feynman : 0.217162E-06 -0.430663E-01 0.104156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498643E-09 0.103739E-04 -0.139231E-03 + Hartree pot. SCF incomplete : -0.915014E-10 -0.155695E-08 -0.159584E-06 + Pulay + GGA : 0.149240E-06 0.420547E-01 -0.105568E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.365812E-06 -0.100116E-02 -0.155173E-02 + atom # 278 + Hellmann-Feynman : -0.287956E-01 -0.167072E-01 -0.145489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141756E-03 -0.414060E-04 0.580003E-02 + Hartree pot. SCF incomplete : 0.219035E-06 0.123811E-06 0.763834E-06 + Pulay + GGA : 0.281836E-01 0.163505E-01 0.146053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.753539E-03 -0.398002E-03 0.622242E-01 + atom # 279 + Hellmann-Feynman : -0.689231E-01 -0.228620E-01 0.254955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638398E-04 0.103309E-06 0.138824E-02 + Hartree pot. SCF incomplete : -0.148563E-07 -0.436802E-07 0.160469E-06 + Pulay + GGA : 0.657051E-01 0.216784E-01 -0.225080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.328185E-02 -0.118352E-02 0.312630E-01 + atom # 280 + Hellmann-Feynman : 0.214517E-06 -0.273456E-01 -0.172897E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470846E-09 -0.137755E-03 -0.577154E-02 + Hartree pot. SCF incomplete : -0.344666E-10 -0.717371E-07 -0.152263E-06 + Pulay + GGA : 0.915768E-07 0.238137E-01 0.174176E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.305588E-06 -0.366975E-02 0.701719E-02 + atom # 281 + Hellmann-Feynman : -0.751108E-01 0.435046E-01 0.203126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449520E-04 -0.447532E-04 0.516665E-02 + Hartree pot. SCF incomplete : -0.700834E-09 -0.409525E-08 -0.464174E-06 + Pulay + GGA : 0.717220E-01 -0.415521E-01 -0.203575E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.334378E-02 0.190774E-02 0.678062E-03 + atom # 282 + Hellmann-Feynman : -0.442456E-01 0.256207E-01 0.145771E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171312E-03 0.579942E-04 -0.213360E-02 + Hartree pot. SCF incomplete : 0.225705E-06 -0.130835E-06 0.329558E-06 + Pulay + GGA : 0.423873E-01 -0.245492E-01 -0.146335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.202939E-02 0.112938E-02 -0.585640E-01 + atom # 283 + Hellmann-Feynman : -0.876122E-01 0.505684E-01 -0.109092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.577392E-05 -0.295932E-05 0.100428E-03 + Hartree pot. SCF incomplete : 0.120849E-06 -0.672408E-07 -0.365411E-06 + Pulay + GGA : 0.853121E-01 -0.492488E-01 0.108542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.229412E-02 0.131662E-02 -0.450393E-03 + atom # 284 + Hellmann-Feynman : -0.218581E-01 0.366233E-01 -0.258638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299772E-04 -0.291083E-05 -0.144391E-02 + Hartree pot. SCF incomplete : -0.162392E-07 -0.406691E-08 -0.683332E-06 + Pulay + GGA : 0.212676E-01 -0.348725E-01 0.227778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : -0.620472E-03 0.174783E-02 -0.323046E-01 + atom # 285 + Hellmann-Feynman : -0.706625E-01 0.407673E-01 -0.673653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202539E-05 0.150014E-05 -0.192488E-03 + Hartree pot. SCF incomplete : 0.586008E-07 -0.328860E-07 -0.367830E-06 + Pulay + GGA : 0.692864E-01 -0.400010E-01 0.651445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.137812E-02 0.767766E-03 -0.224009E-01 + atom # 286 + Hellmann-Feynman : -0.525877E-01 0.303627E-01 0.394767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146745E-05 0.706148E-06 -0.176893E-03 + Hartree pot. SCF incomplete : 0.368228E-07 -0.201358E-07 -0.690336E-06 + Pulay + GGA : 0.502855E-01 -0.290321E-01 -0.385293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.230361E-02 0.133124E-02 0.929648E-02 + atom # 287 + Hellmann-Feynman : -0.472985E-01 0.348344E-01 0.434374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187863E-05 -0.203269E-04 -0.636146E-04 + Hartree pot. SCF incomplete : 0.748450E-08 -0.575024E-07 -0.225597E-07 + Pulay + GGA : 0.458380E-01 -0.334709E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.145866E-02 0.134307E-02 0.175859E-01 + atom # 288 + Hellmann-Feynman : 0.274417E-02 -0.159132E-02 -0.363114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391030E-05 0.235821E-05 0.139469E-03 + Hartree pot. SCF incomplete : -0.163186E-07 0.978599E-08 0.289417E-06 + Pulay + GGA : -0.187403E-02 0.108981E-02 0.352984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.866215E-03 -0.499144E-03 -0.999018E-02 + atom # 289 + Hellmann-Feynman : -0.329906E-02 0.194249E-02 0.584650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.570893E-04 0.327356E-04 0.235354E-03 + Hartree pot. SCF incomplete : 0.222220E-07 -0.137463E-07 -0.378094E-06 + Pulay + GGA : 0.343369E-02 -0.199420E-02 -0.561672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.775573E-04 -0.189930E-04 0.232136E-01 + atom # 290 + Hellmann-Feynman : -0.191461E-01 0.162026E-01 -0.355812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.779352E-06 -0.156992E-04 0.460304E-04 + Hartree pot. SCF incomplete : 0.831629E-07 -0.456976E-07 -0.414403E-06 + Pulay + GGA : 0.179019E-01 -0.173197E-01 0.338381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.124334E-02 -0.113289E-02 -0.173852E-01 + atom # 291 + Hellmann-Feynman : -0.373207E-01 0.215413E-01 0.104157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940408E-05 -0.582108E-05 -0.139324E-03 + Hartree pot. SCF incomplete : 0.234221E-08 -0.267617E-08 -0.159173E-06 + Pulay + GGA : 0.364349E-01 -0.210215E-01 -0.105570E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.876444E-03 0.513963E-03 -0.155227E-02 + atom # 292 + Hellmann-Feynman : -0.967593E-01 0.557543E-01 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.858622E-04 0.900028E-04 0.591644E-02 + Hartree pot. SCF incomplete : 0.225522E-07 -0.135419E-07 0.534772E-06 + Pulay + GGA : 0.954287E-01 -0.549884E-01 0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.141642E-02 0.855829E-03 0.734774E-01 + atom # 293 + Hellmann-Feynman : -0.542262E-01 -0.483071E-01 0.254951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319498E-04 -0.552459E-04 0.138904E-02 + Hartree pot. SCF incomplete : -0.455096E-07 0.778075E-08 0.161461E-06 + Pulay + GGA : 0.515562E-01 0.461727E-01 -0.225079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.270202E-02 -0.218965E-02 0.312613E-01 + atom # 294 + Hellmann-Feynman : -0.235660E-01 0.134597E-01 -0.172896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132337E-03 0.958860E-04 -0.577499E-02 + Hartree pot. SCF incomplete : -0.589191E-07 0.306996E-07 -0.153569E-06 + Pulay + GGA : 0.204976E-01 -0.116877E-01 0.174175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.320083E-02 0.186798E-02 0.701502E-02 + atom # 295 + Hellmann-Feynman : -0.324623E-01 0.251672E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311122E-05 0.219185E-03 0.518297E-02 + Hartree pot. SCF incomplete : 0.210793E-06 -0.199785E-06 -0.411354E-06 + Pulay + GGA : 0.313020E-01 -0.248806E-01 -0.197600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.116324E-02 0.505561E-03 -0.143504E-02 + atom # 296 + Hellmann-Feynman : -0.571738E-01 -0.107953E+00 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163378E-03 0.911762E-04 -0.235791E-02 + Hartree pot. SCF incomplete : -0.277587E-07 -0.149293E-06 0.855826E-06 + Pulay + GGA : 0.550948E-01 0.104686E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.191566E-02 -0.317584E-02 -0.748934E-01 + atom # 297 + Hellmann-Feynman : -0.973641E-02 0.111740E+00 -0.714907E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166273E-05 -0.253054E-04 0.861227E-04 + Hartree pot. SCF incomplete : -0.167564E-07 -0.244076E-07 -0.368530E-06 + Pulay + GGA : 0.938445E-02 -0.108720E+00 0.735933E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.353633E-03 0.299495E-02 0.218842E-02 + atom # 298 + Hellmann-Feynman : 0.262363E-01 -0.151259E-01 -0.165697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251493E-05 -0.151955E-05 -0.143479E-02 + Hartree pot. SCF incomplete : 0.687123E-08 -0.371371E-08 -0.718421E-06 + Pulay + GGA : -0.239900E-01 0.137880E-01 0.139147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224884E-02 -0.133947E-02 -0.279859E-01 + atom # 299 + Hellmann-Feynman : -0.141504E-01 0.319884E-01 -0.677137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249848E-04 0.224754E-05 -0.212855E-03 + Hartree pot. SCF incomplete : -0.792835E-07 -0.748430E-07 -0.378675E-06 + Pulay + GGA : 0.142482E-01 -0.314883E-01 0.655618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : 0.727451E-04 0.502315E-03 -0.217327E-01 + atom # 300 + Hellmann-Feynman : -0.381431E-01 0.805998E-01 0.526995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.734449E-05 -0.188214E-04 -0.217813E-03 + Hartree pot. SCF incomplete : -0.373353E-07 -0.473644E-07 -0.806289E-06 + Pulay + GGA : 0.369003E-01 -0.793608E-01 -0.513670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.125026E-02 0.122012E-02 0.131062E-01 + atom # 301 + Hellmann-Feynman : 0.416127E-01 -0.240174E-01 0.418345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178156E-04 0.992671E-05 -0.503554E-04 + Hartree pot. SCF incomplete : -0.629784E-07 0.359048E-07 0.286651E-07 + Pulay + GGA : -0.381861E-01 0.220399E-01 -0.401776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.340866E-02 -0.196762E-02 0.165192E-01 + atom # 302 + Hellmann-Feynman : 0.411372E-02 0.937358E-01 -0.389509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201134E-04 -0.238745E-04 0.154750E-03 + Hartree pot. SCF incomplete : -0.550747E-07 -0.669154E-07 0.263737E-06 + Pulay + GGA : -0.427762E-02 -0.915076E-01 0.379564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.184066E-03 0.220419E-02 -0.978957E-02 + atom # 303 + Hellmann-Feynman : 0.469778E-01 0.127201E+00 0.586680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.887092E-05 -0.610547E-04 0.209501E-03 + Hartree pot. SCF incomplete : -0.454431E-07 -0.162651E-06 -0.490795E-06 + Pulay + GGA : -0.454570E-01 -0.121478E+00 -0.569240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.151185E-02 0.566155E-02 0.176493E-01 + atom # 304 + Hellmann-Feynman : -0.274481E-01 0.158477E-01 -0.412853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241575E-05 0.175698E-05 0.631815E-04 + Hartree pot. SCF incomplete : 0.513106E-07 -0.337018E-07 -0.199389E-06 + Pulay + GGA : 0.285271E-01 -0.164682E-01 0.394197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.107668E-02 -0.618732E-03 -0.185929E-01 + atom # 305 + Hellmann-Feynman : -0.356875E-01 0.405734E-01 0.241174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162517E-04 -0.320069E-04 -0.136520E-03 + Hartree pot. SCF incomplete : 0.319884E-07 -0.319864E-07 -0.135267E-06 + Pulay + GGA : 0.342431E-01 -0.381751E-01 -0.237090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.146066E-02 0.236631E-02 0.394725E-02 + atom # 306 + Hellmann-Feynman : 0.889919E-01 0.561557E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.649029E-03 0.554059E-03 0.534285E-02 + Hartree pot. SCF incomplete : -0.119316E-06 -0.134788E-06 0.681128E-06 + Pulay + GGA : -0.839374E-01 -0.541004E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.570335E-02 0.260922E-02 0.755538E-01 + atom # 307 + Hellmann-Feynman : -0.350556E-01 0.202541E-01 0.111521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126559E-04 -0.725142E-05 0.133219E-02 + Hartree pot. SCF incomplete : -0.190497E-07 0.101852E-07 0.347824E-06 + Pulay + GGA : 0.336364E-01 -0.194045E-01 -0.891893E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.140657E-02 0.842324E-03 0.236647E-01 + atom # 308 + Hellmann-Feynman : -0.273047E-01 -0.204488E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.446998E-03 0.597137E-03 -0.579090E-02 + Hartree pot. SCF incomplete : -0.489216E-07 -0.271173E-07 -0.171025E-07 + Pulay + GGA : 0.238499E-01 0.178410E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.390192E-02 -0.201076E-02 0.385403E-02 + atom # 309 + Hellmann-Feynman : -0.139510E+00 -0.803638E-01 0.186805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285418E-03 0.145874E-03 0.533354E-02 + Hartree pot. SCF incomplete : -0.309791E-07 -0.206933E-07 -0.350439E-06 + Pulay + GGA : 0.134086E+00 0.772297E-01 -0.187954E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.513911E-02 -0.298822E-02 -0.615181E-02 + atom # 310 + Hellmann-Feynman : -0.816033E-01 -0.129530E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.389541E-03 0.192990E-03 -0.158849E-02 + Hartree pot. SCF incomplete : -0.631440E-07 0.406243E-07 0.344432E-06 + Pulay + GGA : 0.789525E-01 0.124756E+00 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.226135E-02 -0.458137E-02 -0.642435E-01 + atom # 311 + Hellmann-Feynman : -0.421585E-01 -0.243456E-01 -0.428100E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264045E-04 0.155673E-04 0.957046E-04 + Hartree pot. SCF incomplete : 0.813459E-07 0.489190E-07 -0.432353E-06 + Pulay + GGA : 0.406790E-01 0.234822E-01 0.446003E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.145295E-02 -0.847742E-03 0.188559E-02 + atom # 312 + Hellmann-Feynman : -0.330515E-01 0.363797E-01 -0.131761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.742667E-06 0.951851E-05 -0.147429E-02 + Hartree pot. SCF incomplete : 0.215073E-07 0.622218E-08 -0.617009E-06 + Pulay + GGA : 0.312605E-01 -0.344137E-01 0.105779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.179025E-02 0.197550E-02 -0.274572E-01 + atom # 313 + Hellmann-Feynman : -0.613949E-01 -0.349978E-01 -0.728802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130241E-04 0.197987E-05 -0.187478E-03 + Hartree pot. SCF incomplete : -0.305030E-07 0.328096E-07 -0.389520E-06 + Pulay + GGA : 0.591218E-01 0.359838E-01 0.703689E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.226011E-02 0.987935E-03 -0.253005E-01 + atom # 314 + Hellmann-Feynman : -0.824478E-01 -0.476184E-01 0.561271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456887E-04 0.260680E-04 -0.208724E-03 + Hartree pot. SCF incomplete : 0.128434E-06 0.745555E-07 -0.977312E-06 + Pulay + GGA : 0.812732E-01 0.469410E-01 -0.548345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.112871E-02 -0.651285E-03 0.127161E-01 + atom # 315 + Hellmann-Feynman : -0.158627E-01 0.900705E-03 0.443164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363725E-05 0.530294E-05 -0.591584E-04 + Hartree pot. SCF incomplete : -0.185860E-07 -0.836421E-07 -0.444640E-07 + Pulay + GGA : 0.147053E-01 -0.470273E-03 -0.424875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.115380E-02 0.435652E-03 0.182297E-01 + atom # 316 + Hellmann-Feynman : -0.460625E-01 -0.866361E-01 -0.452670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255527E-04 0.262653E-04 0.182465E-03 + Hartree pot. SCF incomplete : 0.318291E-07 -0.102309E-07 0.195226E-06 + Pulay + GGA : 0.451242E-01 0.846855E-01 0.439376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.912674E-03 -0.192438E-02 -0.131121E-01 + atom # 317 + Hellmann-Feynman : 0.419138E-01 0.242180E-01 0.685118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269473E-05 -0.202810E-05 0.198433E-03 + Hartree pot. SCF incomplete : 0.605118E-07 0.378055E-07 -0.480399E-06 + Pulay + GGA : -0.407084E-01 -0.234939E-01 -0.669917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.120278E-02 0.722105E-03 0.153997E-01 + atom # 318 + Hellmann-Feynman : -0.152328E-01 -0.663077E-01 -0.498214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207542E-04 0.248589E-04 0.711459E-04 + Hartree pot. SCF incomplete : -0.288338E-08 0.610844E-07 -0.387397E-06 + Pulay + GGA : 0.149128E-01 0.655765E-01 0.477836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.340708E-03 -0.706352E-03 -0.203070E-01 + atom # 319 + Hellmann-Feynman : -0.518967E-01 -0.197917E+00 0.124607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614639E-05 0.315311E-04 -0.142742E-03 + Hartree pot. SCF incomplete : 0.951139E-07 -0.341861E-07 -0.283030E-07 + Pulay + GGA : 0.509792E-01 0.193436E+00 -0.127034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.911209E-03 -0.444952E-02 -0.256932E-02 + atom # 320 + Hellmann-Feynman : -0.268198E-01 -0.155669E-01 -0.141743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471927E-03 0.318286E-03 0.503435E-02 + Hartree pot. SCF incomplete : -0.709982E-07 -0.430452E-07 0.835503E-06 + Pulay + GGA : 0.245663E-01 0.142624E-01 0.142433E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.178165E-02 -0.986273E-03 0.740598E-01 + atom # 321 + Hellmann-Feynman : 0.840090E-01 0.934781E-01 0.219014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.413434E-04 0.333816E-04 0.141941E-02 + Hartree pot. SCF incomplete : 0.906604E-07 -0.314412E-07 0.216630E-06 + Pulay + GGA : -0.808704E-01 -0.889086E-01 -0.190180E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.318008E-02 0.460292E-02 0.302537E-01 + atom # 322 + Hellmann-Feynman : 0.336527E-01 0.470978E-01 -0.210580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176763E-03 0.954690E-03 -0.606807E-02 + Hartree pot. SCF incomplete : 0.367385E-07 0.208247E-07 -0.898630E-07 + Pulay + GGA : -0.355724E-01 -0.489883E-01 0.211126E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.174297E-02 -0.935760E-03 -0.608001E-03 + atom # 323 + Hellmann-Feynman : 0.545775E-02 -0.404421E-01 0.196937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204663E-03 -0.140440E-03 0.518309E-02 + Hartree pot. SCF incomplete : -0.667113E-07 0.277334E-06 -0.412602E-06 + Pulay + GGA : -0.578641E-02 0.392896E-01 -0.197599E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.124065E-03 -0.129270E-02 -0.143433E-02 + atom # 324 + Hellmann-Feynman : -0.153093E+00 -0.568231E-02 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397421E-03 0.179203E-03 -0.158876E-02 + Hartree pot. SCF incomplete : 0.534655E-08 -0.783919E-07 0.345020E-06 + Pulay + GGA : 0.147635E+00 0.577177E-02 -0.145257E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.506080E-02 0.268590E-03 -0.642461E-01 + atom # 325 + Hellmann-Feynman : 0.919015E-01 -0.643220E-01 -0.714914E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230572E-04 0.117970E-04 0.861537E-04 + Hartree pot. SCF incomplete : -0.316148E-07 -0.121427E-08 -0.368192E-06 + Pulay + GGA : -0.894547E-01 0.624935E-01 0.735954E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.242376E-02 -0.181674E-02 0.218984E-02 + atom # 326 + Hellmann-Feynman : 0.149520E-01 -0.467907E-01 -0.131729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863056E-05 -0.417079E-05 -0.147431E-02 + Hartree pot. SCF incomplete : 0.169335E-07 0.138751E-07 -0.617376E-06 + Pulay + GGA : -0.141088E-01 0.441919E-01 0.105748E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.851860E-03 -0.260296E-02 -0.274561E-01 + atom # 327 + Hellmann-Feynman : -0.609970E-01 -0.356921E-01 -0.728795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.789227E-05 0.109244E-04 -0.187572E-03 + Hartree pot. SCF incomplete : 0.113315E-07 -0.421801E-07 -0.387961E-06 + Pulay + GGA : 0.607396E-01 0.331873E-01 0.703683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.249499E-03 -0.249394E-02 -0.252996E-01 + atom # 328 + Hellmann-Feynman : 0.507238E-01 -0.733311E-01 0.527001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198256E-04 0.266987E-05 -0.217775E-03 + Hartree pot. SCF incomplete : -0.616366E-07 -0.865492E-08 -0.805533E-06 + Pulay + GGA : -0.502746E-01 0.716379E-01 -0.513677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.429235E-03 -0.169052E-02 0.131056E-01 + atom # 329 + Hellmann-Feynman : -0.717186E-02 -0.141766E-01 0.443160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.668425E-05 0.487236E-08 -0.591501E-04 + Hartree pot. SCF incomplete : -0.792843E-07 0.264335E-07 -0.430387E-07 + Pulay + GGA : 0.696553E-02 0.129583E-01 -0.424870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.199725E-03 -0.121823E-02 0.182303E-01 + atom # 330 + Hellmann-Feynman : -0.980389E-01 0.344213E-02 -0.452677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354076E-04 0.925646E-05 0.182451E-03 + Hartree pot. SCF incomplete : 0.585996E-08 0.329424E-07 0.196187E-06 + Pulay + GGA : 0.958811E-01 -0.327881E-02 0.439383E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.212242E-02 0.172610E-03 -0.131114E-01 + atom # 331 + Hellmann-Feynman : 0.133621E+00 -0.228672E-01 0.586699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569214E-04 0.223076E-04 0.209576E-03 + Hartree pot. SCF incomplete : -0.162740E-06 0.423873E-07 -0.492927E-06 + Pulay + GGA : -0.127930E+00 0.213662E-01 -0.569257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.563424E-02 -0.147866E-02 0.176513E-01 + atom # 332 + Hellmann-Feynman : -0.650577E-01 0.199488E-01 -0.498232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108457E-04 -0.299001E-04 0.711775E-04 + Hartree pot. SCF incomplete : 0.601629E-07 -0.320340E-07 -0.389301E-06 + Pulay + GGA : 0.642633E-01 -0.198605E-01 0.477853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.783520E-03 0.583401E-04 -0.203075E-01 + atom # 333 + Hellmann-Feynman : -0.197340E+00 0.540311E-01 0.124612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308937E-04 -0.111703E-04 -0.142803E-03 + Hartree pot. SCF incomplete : 0.172774E-07 0.100777E-06 -0.281210E-07 + Pulay + GGA : 0.192994E+00 -0.525721E-01 -0.127038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.431497E-02 0.144792E-02 -0.256811E-02 + atom # 334 + Hellmann-Feynman : 0.931597E-01 0.488158E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775198E-03 0.347857E-03 0.534880E-02 + Hartree pot. SCF incomplete : -0.179562E-06 -0.355146E-07 0.679140E-06 + Pulay + GGA : -0.888554E-01 -0.454724E-01 0.142497E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.507933E-02 0.369124E-02 0.755546E-01 + atom # 335 + Hellmann-Feynman : 0.122959E+00 0.260019E-01 0.218999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494756E-04 0.191304E-04 0.141918E-02 + Hartree pot. SCF incomplete : 0.183709E-07 0.948994E-07 0.215885E-06 + Pulay + GGA : -0.117469E+00 -0.255074E-01 -0.190165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.553962E-02 0.513805E-03 0.302530E-01 + atom # 336 + Hellmann-Feynman : 0.577335E-01 0.530707E-02 -0.210588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907865E-03 -0.277781E-03 -0.604722E-02 + Hartree pot. SCF incomplete : 0.377919E-07 0.174233E-07 -0.903479E-07 + Pulay + GGA : -0.603420E-01 -0.604098E-02 0.211132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.170052E-02 -0.101166E-02 -0.607776E-03 + atom # 337 + Hellmann-Feynman : -0.482971E-01 -0.487217E-01 0.190874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153369E-03 -0.186378E-03 0.519142E-02 + Hartree pot. SCF incomplete : -0.734334E-07 0.261907E-07 -0.545930E-06 + Pulay + GGA : 0.457563E-01 0.478787E-01 -0.191939E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.238747E-02 -0.102944E-02 -0.545933E-02 + atom # 338 + Hellmann-Feynman : -0.122334E+00 -0.147525E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396717E-03 -0.865592E-04 -0.149129E-02 + Hartree pot. SCF incomplete : 0.374550E-07 0.113485E-06 0.710460E-06 + Pulay + GGA : 0.117667E+00 0.143689E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.427002E-02 -0.470095E-03 -0.620416E-01 + atom # 339 + Hellmann-Feynman : 0.731809E-02 -0.125813E+00 -0.151735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335869E-05 0.388168E-04 0.115314E-03 + Hartree pot. SCF incomplete : -0.473213E-07 0.145025E-06 -0.407659E-06 + Pulay + GGA : -0.768220E-02 0.123401E+00 0.148960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.360801E-03 -0.237336E-02 -0.266074E-02 + atom # 340 + Hellmann-Feynman : 0.316798E-02 -0.191599E-01 -0.250061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208362E-04 0.168319E-04 -0.144214E-02 + Hartree pot. SCF incomplete : -0.996350E-07 -0.153642E-07 -0.741359E-06 + Pulay + GGA : -0.301940E-02 0.199852E-01 0.219199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : 0.127648E-03 0.842078E-03 -0.323050E-01 + atom # 341 + Hellmann-Feynman : -0.460239E-01 -0.369860E-01 -0.682215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287665E-05 0.177748E-04 -0.216272E-03 + Hartree pot. SCF incomplete : -0.966381E-07 0.420591E-07 -0.348727E-06 + Pulay + GGA : 0.442238E-01 0.362665E-01 0.659652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.180305E-02 -0.701649E-03 -0.227794E-01 + atom # 342 + Hellmann-Feynman : 0.140849E-01 -0.821094E-01 0.405669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828608E-05 0.196947E-04 -0.168759E-03 + Hartree pot. SCF incomplete : -0.156664E-08 0.133331E-08 -0.840672E-06 + Pulay + GGA : -0.134247E-01 0.800416E-01 -0.396700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.668489E-03 -0.204810E-02 0.879978E-02 + atom # 343 + Hellmann-Feynman : 0.189378E-01 0.674979E-02 0.417891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890740E-05 -0.315866E-05 -0.656877E-04 + Hartree pot. SCF incomplete : 0.180529E-07 0.413569E-07 -0.939664E-07 + Pulay + GGA : -0.186581E-01 -0.437254E-02 -0.402013E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.288592E-03 0.237413E-02 0.158124E-01 + atom # 344 + Hellmann-Feynman : 0.274690E-01 -0.938181E-01 -0.478743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159298E-04 0.306717E-04 0.169088E-03 + Hartree pot. SCF incomplete : 0.419939E-07 0.589279E-07 0.115151E-06 + Pulay + GGA : -0.263654E-01 0.920754E-01 0.465790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.111950E-02 -0.171200E-02 -0.127836E-01 + atom # 345 + Hellmann-Feynman : 0.336095E-01 -0.391769E-01 0.765746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322364E-06 -0.362234E-04 0.170083E-03 + Hartree pot. SCF incomplete : -0.897825E-08 0.225304E-07 -0.479588E-06 + Pulay + GGA : -0.325236E-01 0.371685E-01 -0.744300E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.108622E-02 -0.204457E-02 0.216156E-01 + atom # 346 + Hellmann-Feynman : -0.623247E-01 -0.139158E-01 -0.464704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219314E-04 0.213474E-06 0.647330E-04 + Hartree pot. SCF incomplete : 0.397560E-07 -0.616118E-09 -0.266225E-06 + Pulay + GGA : 0.596859E-01 0.156545E-01 0.445781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.261690E-02 0.173893E-02 -0.188578E-01 + atom # 347 + Hellmann-Feynman : 0.123468E-01 -0.379546E-01 0.129028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281585E-05 0.240215E-04 -0.134227E-03 + Hartree pot. SCF incomplete : -0.156972E-07 0.513132E-08 -0.607908E-07 + Pulay + GGA : -0.118223E-01 0.376727E-01 -0.131926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.521643E-03 -0.257847E-03 -0.303162E-02 + atom # 348 + Hellmann-Feynman : 0.124957E+00 -0.507419E-01 -0.142576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275325E-03 -0.216275E-02 0.933189E-02 + Hartree pot. SCF incomplete : 0.203326E-07 0.571930E-07 0.868759E-06 + Pulay + GGA : -0.126383E+00 0.547992E-01 0.143222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.170148E-02 0.189466E-02 0.738842E-01 + atom # 349 + Hellmann-Feynman : 0.136384E+00 0.198589E-01 0.316184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722047E-04 0.335267E-04 0.126351E-02 + Hartree pot. SCF incomplete : -0.182661E-07 0.324964E-07 0.359932E-07 + Pulay + GGA : -0.132322E+00 -0.188092E-01 -0.282842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.398981E-02 0.108334E-02 0.346052E-01 + atom # 350 + Hellmann-Feynman : 0.198650E+00 -0.544948E-01 -0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159031E-02 -0.187171E-02 -0.614499E-02 + Hartree pot. SCF incomplete : -0.684736E-08 0.804258E-07 -0.673336E-07 + Pulay + GGA : -0.187759E+00 0.516217E-01 0.189005E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.124809E-01 -0.474475E-02 0.915771E-02 + atom # 351 + Hellmann-Feynman : 0.496669E-01 -0.285226E-01 0.181348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.505056E-05 -0.157650E-04 0.529379E-02 + Hartree pot. SCF incomplete : -0.215140E-07 0.499176E-08 -0.276753E-06 + Pulay + GGA : -0.486712E-01 0.279452E-01 -0.182489E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : 0.990585E-03 -0.593141E-03 -0.611715E-02 + atom # 352 + Hellmann-Feynman : -0.219395E-01 0.127883E-01 0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251826E-03 -0.186153E-03 -0.183613E-02 + Hartree pot. SCF incomplete : -0.141645E-06 0.810974E-07 0.480814E-06 + Pulay + GGA : 0.210725E-01 -0.122862E-01 -0.146042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.615333E-03 0.316061E-03 -0.601592E-01 + atom # 353 + Hellmann-Feynman : 0.797393E-02 -0.459516E-02 -0.583201E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522998E-05 -0.262350E-05 0.110338E-03 + Hartree pot. SCF incomplete : -0.658961E-07 0.409442E-07 -0.459315E-06 + Pulay + GGA : -0.857763E-02 0.493580E-02 0.600923E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.598536E-03 0.338065E-03 0.188204E-02 + atom # 354 + Hellmann-Feynman : -0.208012E-01 -0.372626E-01 -0.258678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175176E-04 -0.245858E-04 -0.144397E-02 + Hartree pot. SCF incomplete : 0.101120E-07 -0.160373E-07 -0.683417E-06 + Pulay + GGA : 0.195421E-01 0.358118E-01 0.227818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.124153E-02 -0.147542E-02 -0.323052E-01 + atom # 355 + Hellmann-Feynman : 0.446749E-01 -0.258079E-01 -0.633833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.885473E-05 -0.482528E-05 -0.229936E-03 + Hartree pot. SCF incomplete : -0.633358E-07 0.358608E-07 -0.450277E-06 + Pulay + GGA : -0.431774E-01 0.249143E-01 0.611850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.150638E-02 -0.898461E-03 -0.222130E-01 + atom # 356 + Hellmann-Feynman : 0.980472E-01 -0.565965E-01 0.387009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238299E-04 0.135908E-04 -0.168963E-03 + Hartree pot. SCF incomplete : 0.166752E-07 -0.905096E-08 -0.754191E-06 + Pulay + GGA : -0.943062E-01 0.544377E-01 -0.379426E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.371720E-02 -0.214522E-02 0.741307E-02 + atom # 357 + Hellmann-Feynman : -0.650637E-02 -0.583746E-01 0.434368E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163555E-04 0.112672E-04 -0.636344E-04 + Hartree pot. SCF incomplete : 0.447552E-07 0.356826E-07 -0.234430E-07 + Pulay + GGA : 0.605545E-02 0.564288E-01 -0.416718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.434518E-03 -0.193453E-02 0.175860E-01 + atom # 358 + Hellmann-Feynman : -0.141376E-01 0.817025E-02 -0.379359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258471E-04 -0.148059E-04 0.138398E-03 + Hartree pot. SCF incomplete : 0.108491E-07 -0.714470E-08 0.163030E-06 + Pulay + GGA : 0.141773E-01 -0.819341E-02 0.368213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.655926E-04 -0.379737E-04 -0.110078E-01 + atom # 359 + Hellmann-Feynman : -0.644903E-03 0.376450E-03 0.605139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379464E-05 -0.251690E-05 0.227761E-03 + Hartree pot. SCF incomplete : -0.637956E-07 0.383998E-07 -0.297221E-06 + Pulay + GGA : 0.376783E-03 -0.194115E-03 -0.585035E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.264389E-03 0.179857E-03 0.203317E-01 + atom # 360 + Hellmann-Feynman : -0.447613E-02 -0.247021E-01 -0.355814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134490E-04 0.898667E-05 0.460334E-04 + Hartree pot. SCF incomplete : -0.813083E-09 0.932890E-07 -0.413552E-06 + Pulay + GGA : 0.606392E-02 0.241833E-01 0.338384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.160123E-02 -0.509809E-03 -0.173843E-01 + atom # 361 + Hellmann-Feynman : 0.203173E-01 -0.117081E-01 0.125672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149069E-04 -0.904991E-05 -0.144399E-03 + Hartree pot. SCF incomplete : -0.100610E-06 0.535949E-07 -0.911169E-07 + Pulay + GGA : -0.169238E-01 0.975761E-02 -0.124584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.340832E-02 -0.195950E-02 0.943582E-03 + atom # 362 + Hellmann-Feynman : 0.287964E-01 -0.167072E-01 -0.145489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141756E-03 -0.414060E-04 0.580003E-02 + Hartree pot. SCF incomplete : -0.218958E-06 0.123463E-06 0.763818E-06 + Pulay + GGA : -0.281847E-01 0.163507E-01 0.146053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.753200E-03 -0.397832E-03 0.622242E-01 + atom # 363 + Hellmann-Feynman : 0.689235E-01 -0.228617E-01 0.254955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638400E-04 0.103303E-06 0.138824E-02 + Hartree pot. SCF incomplete : 0.147150E-07 -0.436555E-07 0.160499E-06 + Pulay + GGA : -0.657066E-01 0.216778E-01 -0.225080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.328083E-02 -0.118390E-02 0.312630E-01 + atom # 364 + Hellmann-Feynman : -0.113479E-01 0.643411E-02 -0.185443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134893E-02 -0.757615E-03 -0.665362E-02 + Hartree pot. SCF incomplete : 0.458745E-07 -0.301096E-07 -0.178255E-06 + Pulay + GGA : 0.128994E-01 -0.732845E-02 0.186916E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.290046E-02 -0.165198E-02 0.807161E-02 + atom # 365 + Hellmann-Feynman : 0.415844E-06 0.574832E-01 0.181346E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458649E-09 -0.246676E-04 0.529372E-02 + Hartree pot. SCF incomplete : 0.210373E-09 -0.313594E-07 -0.274879E-06 + Pulay + GGA : -0.433144E-06 -0.563364E-01 -0.182488E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.175483E-07 0.112211E-02 -0.611855E-02 + atom # 366 + Hellmann-Feynman : 0.442465E-01 0.256207E-01 0.145771E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171312E-03 0.579941E-04 -0.213360E-02 + Hartree pot. SCF incomplete : -0.225504E-06 -0.130855E-06 0.329648E-06 + Pulay + GGA : -0.423882E-01 -0.245491E-01 -0.146335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.202934E-02 0.112949E-02 -0.585640E-01 + atom # 367 + Hellmann-Feynman : 0.417402E-06 0.918653E-02 -0.583320E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492240E-09 0.637089E-05 0.110321E-03 + Hartree pot. SCF incomplete : -0.164082E-09 -0.733943E-07 -0.459273E-06 + Pulay + GGA : -0.394110E-06 -0.989139E-02 0.601034E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.226359E-07 -0.698565E-03 0.188120E-02 + atom # 368 + Hellmann-Feynman : 0.413465E-06 0.134989E-04 -0.311962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498885E-09 0.626692E-07 -0.143605E-02 + Hartree pot. SCF incomplete : 0.106871E-09 -0.170125E-08 -0.282203E-06 + Pulay + GGA : -0.109914E-05 -0.545743E-04 0.283034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.686063E-06 -0.410145E-04 -0.303643E-01 + atom # 369 + Hellmann-Feynman : 0.706634E-01 0.407673E-01 -0.673653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202559E-05 0.150015E-05 -0.192488E-03 + Hartree pot. SCF incomplete : -0.586451E-07 -0.325333E-07 -0.368152E-06 + Pulay + GGA : -0.692873E-01 -0.400008E-01 0.651445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.137804E-02 0.767905E-03 -0.224009E-01 + atom # 370 + Hellmann-Feynman : 0.420986E-06 0.113210E+00 0.387012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508370E-09 -0.275878E-04 -0.168955E-03 + Hartree pot. SCF incomplete : -0.491468E-10 0.215245E-07 -0.753776E-06 + Pulay + GGA : -0.444843E-06 -0.108887E+00 -0.379430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.244146E-07 0.429466E-02 0.741268E-02 + atom # 371 + Hellmann-Feynman : 0.414124E-06 0.467689E-05 0.343166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.495886E-09 -0.319306E-06 -0.365778E-04 + Hartree pot. SCF incomplete : -0.276766E-10 0.125727E-08 0.155636E-08 + Pulay + GGA : -0.111778E-05 -0.409876E-05 -0.328395E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.704176E-06 0.260076E-06 0.147344E-01 + atom # 372 + Hellmann-Feynman : -0.274331E-02 -0.159133E-02 -0.363114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391050E-05 0.235820E-05 0.139469E-03 + Hartree pot. SCF incomplete : 0.167928E-07 0.945992E-08 0.289625E-06 + Pulay + GGA : 0.187311E-02 0.108991E-02 0.352984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.866277E-03 -0.499057E-03 -0.999016E-02 + atom # 373 + Hellmann-Feynman : 0.427156E-06 -0.702444E-03 0.605147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514140E-09 0.407624E-05 0.227616E-03 + Hartree pot. SCF incomplete : 0.237165E-09 -0.759831E-07 -0.301551E-06 + Pulay + GGA : -0.404559E-06 0.413363E-03 -0.585050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.223208E-07 -0.285081E-03 0.203242E-01 + atom # 374 + Hellmann-Feynman : 0.415434E-06 -0.153742E-04 -0.296863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498623E-09 0.295402E-06 0.143758E-04 + Hartree pot. SCF incomplete : -0.116213E-09 0.820931E-09 -0.538493E-06 + Pulay + GGA : -0.112537E-05 0.147936E-04 0.278260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.710554E-06 -0.284423E-06 -0.185891E-01 + atom # 375 + Hellmann-Feynman : 0.373216E-01 0.215413E-01 0.104157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940390E-05 -0.582109E-05 -0.139324E-03 + Hartree pot. SCF incomplete : -0.225971E-08 -0.246423E-08 -0.159258E-06 + Pulay + GGA : -0.364358E-01 -0.210213E-01 -0.105570E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.876363E-03 0.514126E-03 -0.155224E-02 + atom # 376 + Hellmann-Feynman : 0.395826E-06 0.331058E-01 -0.145490E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.658487E-09 0.204517E-03 0.580037E-02 + Hartree pot. SCF incomplete : 0.136802E-09 -0.251149E-06 0.765087E-06 + Pulay + GGA : -0.367164E-06 -0.324080E-01 0.146054E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : 0.281410E-07 0.902013E-03 0.622220E-01 + atom # 377 + Hellmann-Feynman : 0.416347E-06 -0.181266E-04 0.318523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515016E-09 0.923066E-08 0.142000E-02 + Hartree pot. SCF incomplete : -0.929388E-11 -0.195441E-08 0.155095E-06 + Pulay + GGA : -0.112101E-05 0.531029E-04 -0.286534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.705191E-06 0.349836E-04 0.334084E-01 + atom # 378 + Hellmann-Feynman : 0.235669E-01 0.134597E-01 -0.172896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132337E-03 0.958861E-04 -0.577499E-02 + Hartree pot. SCF incomplete : 0.586665E-07 0.306454E-07 -0.154006E-06 + Pulay + GGA : -0.204985E-01 -0.116876E-01 0.174175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.320071E-02 0.186805E-02 0.701500E-02 + atom # 379 + Hellmann-Feynman : -0.664658E-01 -0.172222E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.684470E-04 0.197762E-03 0.519122E-02 + Hartree pot. SCF incomplete : -0.100958E-07 -0.863135E-07 -0.544854E-06 + Pulay + GGA : 0.644682E-01 0.154388E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.206608E-02 -0.158581E-02 -0.546063E-02 + atom # 380 + Hellmann-Feynman : -0.400508E-06 -0.252163E-01 0.145459E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.656898E-09 0.249812E-03 -0.183575E-02 + Hartree pot. SCF incomplete : -0.405056E-10 -0.161345E-06 0.481373E-06 + Pulay + GGA : 0.777131E-06 0.242118E-01 -0.146042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.375925E-06 -0.754868E-03 -0.601566E-01 + atom # 381 + Hellmann-Feynman : -0.105295E+00 0.692294E-01 -0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.349563E-04 -0.160268E-04 0.115260E-03 + Hartree pot. SCF incomplete : 0.104854E-06 -0.114382E-06 -0.408823E-06 + Pulay + GGA : 0.103031E+00 -0.683512E-01 0.148972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.222878E-02 0.862083E-03 -0.266117E-02 + atom # 382 + Hellmann-Feynman : -0.426401E-01 0.641320E-03 -0.258654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124882E-04 0.274663E-04 -0.144392E-02 + Hartree pot. SCF incomplete : -0.458545E-08 0.155240E-07 -0.684247E-06 + Pulay + GGA : 0.407918E-01 -0.106855E-02 0.227794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.186076E-02 -0.399749E-03 -0.323054E-01 + atom # 383 + Hellmann-Feynman : -0.370041E-06 0.515807E-01 -0.633829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494752E-09 0.105739E-04 -0.229916E-03 + Hartree pot. SCF incomplete : 0.699690E-10 -0.743248E-07 -0.448525E-06 + Pulay + GGA : 0.401142E-06 -0.498802E-01 0.611847E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : 0.306761E-07 0.171104E-02 -0.222126E-01 + atom # 384 + Hellmann-Feynman : -0.640591E-01 0.532303E-01 0.405662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213625E-04 -0.288828E-05 -0.168773E-03 + Hartree pot. SCF incomplete : 0.207550E-08 -0.173627E-08 -0.841866E-06 + Pulay + GGA : 0.625970E-01 -0.516228E-01 -0.396694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.144076E-02 0.160463E-02 0.879821E-02 + atom # 385 + Hellmann-Feynman : -0.538105E-01 0.235529E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182351E-04 0.800484E-05 -0.636052E-04 + Hartree pot. SCF incomplete : 0.539173E-07 0.192948E-07 -0.250928E-07 + Pulay + GGA : 0.519002E-01 -0.229698E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.189205E-02 0.591209E-03 0.175856E-01 + atom # 386 + Hellmann-Feynman : -0.370281E-06 -0.163456E-01 -0.379351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521431E-09 0.299586E-04 0.138418E-03 + Hartree pot. SCF incomplete : -0.147261E-09 0.112096E-07 0.164775E-06 + Pulay + GGA : 0.451785E-06 0.163901E-01 0.368205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.808354E-07 0.744742E-04 -0.110072E-01 + atom # 387 + Hellmann-Feynman : -0.171261E-01 0.487206E-01 0.765749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308200E-04 0.176078E-04 0.170030E-03 + Hartree pot. SCF incomplete : 0.163031E-07 -0.164027E-07 -0.476791E-06 + Pulay + GGA : 0.159053E-01 -0.467359E-01 -0.744309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.125157E-02 0.200233E-02 0.216095E-01 + atom # 388 + Hellmann-Feynman : -0.236232E-01 0.846165E-02 -0.355810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142186E-04 0.769618E-05 0.460863E-04 + Hartree pot. SCF incomplete : 0.800375E-07 -0.499843E-07 -0.415171E-06 + Pulay + GGA : 0.239677E-01 -0.682509E-02 0.338380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.358849E-03 0.164420E-02 -0.173837E-01 + atom # 389 + Hellmann-Feynman : -0.378919E-06 0.234431E-01 0.125672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507198E-09 0.168301E-04 -0.144361E-03 + Hartree pot. SCF incomplete : -0.217103E-09 -0.115979E-06 -0.925573E-07 + Pulay + GGA : 0.599313E-06 -0.195191E-01 -0.124586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.219670E-06 0.394076E-02 0.941019E-03 + atom # 390 + Hellmann-Feynman : 0.187213E-01 0.133378E+00 -0.142579E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206796E-02 0.916778E-03 0.934895E-02 + Hartree pot. SCF incomplete : 0.626322E-07 -0.524966E-08 0.875189E-06 + Pulay + GGA : -0.158792E-01 -0.136670E+00 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.774252E-03 -0.237453E-02 0.738965E-01 + atom # 391 + Hellmann-Feynman : 0.147034E-01 0.711094E-01 0.254959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317818E-04 0.551486E-04 0.138800E-02 + Hartree pot. SCF incomplete : -0.321531E-07 0.342006E-07 0.160434E-06 + Pulay + GGA : -0.141562E-01 -0.676689E-01 -0.225085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.578882E-03 0.349568E-02 0.312620E-01 + atom # 392 + Hellmann-Feynman : -0.379644E-06 -0.132626E-01 -0.185441E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456048E-09 0.157040E-02 -0.665583E-02 + Hartree pot. SCF incomplete : 0.128445E-10 0.529515E-07 -0.173237E-06 + Pulay + GGA : 0.544184E-06 0.150633E-01 0.186914E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.164097E-06 0.337108E-02 0.807155E-02 + atom # 393 + Hellmann-Feynman : -0.830408E-02 -0.103336E+00 0.200714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121963E-04 0.239784E-03 0.491230E-02 + Hartree pot. SCF incomplete : -0.132109E-06 -0.967464E-07 -0.570413E-06 + Pulay + GGA : 0.726777E-02 0.988581E-01 -0.201648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.102425E-02 -0.423822E-02 -0.443102E-02 + atom # 394 + Hellmann-Feynman : -0.740174E-01 -0.983901E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158758E-03 0.325305E-03 -0.149093E-02 + Hartree pot. SCF incomplete : 0.115553E-06 -0.236677E-07 0.710841E-06 + Pulay + GGA : 0.713525E-01 0.945383E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.250600E-02 -0.352651E-02 -0.620421E-01 + atom # 395 + Hellmann-Feynman : 0.105821E+00 -0.563728E-01 -0.100955E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494751E-04 0.177303E-04 0.817308E-04 + Hartree pot. SCF incomplete : 0.515587E-07 -0.450258E-08 -0.496388E-06 + Pulay + GGA : -0.104086E+00 0.555375E-01 0.127638E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.168517E-02 -0.817501E-03 0.274953E-02 + atom # 396 + Hellmann-Feynman : -0.150138E-01 0.123549E-01 -0.250062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.417926E-05 -0.265217E-04 -0.144214E-02 + Hartree pot. SCF incomplete : -0.616203E-07 -0.794414E-07 -0.741864E-06 + Pulay + GGA : 0.158398E-01 -0.127018E-01 0.219199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.830103E-03 -0.373479E-03 -0.323058E-01 + atom # 397 + Hellmann-Feynman : -0.550126E-01 -0.213994E-01 -0.682226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136035E-04 -0.108240E-04 -0.216279E-03 + Hartree pot. SCF incomplete : -0.116788E-07 -0.105403E-06 -0.349828E-06 + Pulay + GGA : 0.535149E-01 0.201559E-01 0.659663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.148404E-02 -0.125445E-02 -0.227795E-01 + atom # 398 + Hellmann-Feynman : 0.121393E+00 -0.110567E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520960E-04 0.104939E-04 -0.192385E-03 + Hartree pot. SCF incomplete : -0.293755E-07 -0.250226E-07 -0.835274E-06 + Pulay + GGA : -0.118294E+00 0.108058E-01 -0.483440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.304678E-02 -0.240435E-03 0.134048E-01 + atom # 399 + Hellmann-Feynman : 0.152997E-01 0.130371E-01 0.417892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203968E-05 0.876091E-05 -0.656603E-04 + Hartree pot. SCF incomplete : 0.449463E-07 -0.500242E-08 -0.919584E-07 + Pulay + GGA : -0.131013E-01 -0.139831E-01 -0.402015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.220045E-02 -0.937145E-03 0.158119E-01 + atom # 400 + Hellmann-Feynman : -0.675145E-01 0.707136E-01 -0.478720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343742E-04 -0.121559E-05 0.169028E-03 + Hartree pot. SCF incomplete : 0.742486E-07 0.726462E-08 0.113877E-06 + Pulay + GGA : 0.665574E-01 -0.688870E-01 0.465768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.922571E-03 0.182544E-02 -0.127828E-01 + atom # 401 + Hellmann-Feynman : -0.841569E-01 0.505505E-01 0.775755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.430397E-05 -0.600546E-04 0.153522E-03 + Hartree pot. SCF incomplete : 0.234481E-07 -0.779341E-08 -0.352476E-06 + Pulay + GGA : 0.814063E-01 -0.490172E-01 -0.755970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.274632E-02 0.147328E-02 0.199381E-01 + atom # 402 + Hellmann-Feynman : -0.432116E-01 -0.470355E-01 -0.464699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108319E-04 0.195096E-04 0.647718E-04 + Hartree pot. SCF incomplete : 0.198021E-07 0.380740E-07 -0.270312E-06 + Pulay + GGA : 0.433970E-01 0.438812E-01 0.445776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.196241E-03 -0.313470E-02 -0.188585E-01 + atom # 403 + Hellmann-Feynman : -0.266946E-01 0.296990E-01 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197718E-04 -0.150696E-04 -0.134204E-03 + Hartree pot. SCF incomplete : -0.220535E-08 -0.131211E-07 -0.626055E-07 + Pulay + GGA : 0.267061E-01 -0.290899E-01 -0.131927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.312596E-04 0.593978E-03 -0.303175E-02 + atom # 404 + Hellmann-Feynman : 0.294952E-01 0.159895E+00 -0.148487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.692576E-03 0.350272E-02 0.220735E-02 + Hartree pot. SCF incomplete : 0.165699E-06 0.397496E-06 0.121839E-05 + Pulay + GGA : -0.437998E-01 -0.169520E+00 0.149000E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.136119E-01 -0.612154E-02 0.534799E-01 + atom # 405 + Hellmann-Feynman : 0.853885E-01 0.108158E+00 0.316187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765535E-05 -0.794325E-04 0.126325E-02 + Hartree pot. SCF incomplete : 0.191321E-07 -0.304297E-07 0.375719E-07 + Pulay + GGA : -0.824837E-01 -0.105102E+00 -0.282845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.289711E-02 0.297666E-02 0.346046E-01 + atom # 406 + Hellmann-Feynman : 0.523700E-01 0.199034E+00 -0.187454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895818E-03 0.233423E-02 -0.624466E-02 + Hartree pot. SCF incomplete : 0.681458E-07 -0.503017E-07 -0.681190E-07 + Pulay + GGA : -0.493610E-01 -0.188152E+00 0.188996E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.211324E-02 0.132163E-01 0.916816E-02 + atom # 407 + Hellmann-Feynman : -0.938048E-01 0.447221E-01 0.200710E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230262E-03 -0.137741E-03 0.491245E-02 + Hartree pot. SCF incomplete : -0.144035E-06 -0.729777E-07 -0.571567E-06 + Pulay + GGA : 0.894112E-01 -0.433858E-01 -0.201644E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.416352E-02 0.119843E-02 -0.443144E-02 + atom # 408 + Hellmann-Feynman : -0.171042E-01 -0.972579E-02 0.145436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400425E-03 0.190185E-03 -0.107546E-02 + Hartree pot. SCF incomplete : 0.454809E-07 0.250961E-07 0.419357E-06 + Pulay + GGA : 0.153874E-01 0.873260E-02 -0.146007E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.131639E-02 -0.802975E-03 -0.581574E-01 + atom # 409 + Hellmann-Feynman : 0.408722E-02 0.119822E+00 -0.100894E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961633E-05 -0.511695E-04 0.817163E-04 + Hartree pot. SCF incomplete : 0.203865E-07 0.488504E-07 -0.496519E-06 + Pulay + GGA : -0.393541E-02 -0.117915E+00 0.127584E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.142216E-03 0.185555E-02 0.275029E-02 + atom # 410 + Hellmann-Feynman : -0.580828E-01 -0.335186E-01 -0.267218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823200E-05 -0.479340E-05 -0.146396E-02 + Hartree pot. SCF incomplete : -0.192249E-06 -0.111793E-06 -0.761675E-06 + Pulay + GGA : 0.563174E-01 0.324576E-01 0.234991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.177376E-02 -0.106590E-02 -0.336925E-01 + atom # 411 + Hellmann-Feynman : 0.221632E-01 0.127790E-01 -0.687781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262194E-04 -0.147302E-04 -0.208013E-03 + Hartree pot. SCF incomplete : -0.809013E-07 -0.458723E-07 -0.266605E-06 + Pulay + GGA : -0.218227E-01 -0.126120E-01 0.664695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : 0.314239E-03 0.152216E-03 -0.232943E-01 + atom # 412 + Hellmann-Feynman : 0.511202E-01 0.110667E+00 0.497033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167848E-04 -0.506768E-04 -0.192401E-03 + Hartree pot. SCF incomplete : -0.396492E-07 -0.125008E-07 -0.838971E-06 + Pulay + GGA : -0.497888E-01 -0.107854E+00 -0.483436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.131459E-02 0.276170E-02 0.134044E-01 + atom # 413 + Hellmann-Feynman : 0.347424E-01 0.200781E-01 0.423406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293138E-05 -0.199299E-05 -0.679071E-04 + Hartree pot. SCF incomplete : 0.757621E-07 0.425742E-07 -0.388736E-08 + Pulay + GGA : -0.334722E-01 -0.193442E-01 -0.404846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.126728E-02 0.732022E-03 0.184928E-01 + atom # 414 + Hellmann-Feynman : 0.490745E-01 0.283427E-01 -0.509209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.817603E-05 -0.443488E-05 0.186008E-03 + Hartree pot. SCF incomplete : 0.444843E-07 0.269705E-07 0.289912E-06 + Pulay + GGA : -0.488571E-01 -0.282169E-01 0.496179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.209264E-03 0.121398E-03 -0.128437E-01 + atom # 415 + Hellmann-Feynman : 0.168483E-02 -0.981281E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493825E-04 0.330048E-04 0.153498E-03 + Hartree pot. SCF incomplete : 0.418210E-08 0.249789E-07 -0.352814E-06 + Pulay + GGA : -0.175684E-02 0.950226E-01 -0.755985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.121393E-03 -0.307247E-02 0.199387E-01 + atom # 416 + Hellmann-Feynman : -0.332356E-01 -0.191825E-01 -0.470870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129186E-05 0.109808E-05 0.422188E-04 + Hartree pot. SCF incomplete : -0.375793E-07 -0.219079E-07 -0.250509E-06 + Pulay + GGA : 0.328248E-01 0.189467E-01 0.451291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.409529E-03 -0.234702E-03 -0.195371E-01 + atom # 417 + Hellmann-Feynman : 0.104494E+00 0.603390E-01 0.512023E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213328E-04 -0.126555E-04 -0.136227E-03 + Hartree pot. SCF incomplete : 0.404692E-08 0.197404E-08 0.472916E-07 + Pulay + GGA : -0.102055E+00 -0.589227E-01 -0.543001E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.241809E-02 0.140364E-02 -0.323392E-02 + atom # 418 + Hellmann-Feynman : 0.153272E+00 -0.548366E-01 -0.148488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335594E-02 -0.106663E-02 0.216797E-02 + Hartree pot. SCF incomplete : 0.426165E-06 -0.577839E-07 0.122153E-05 + Pulay + GGA : -0.168720E+00 0.472873E-01 0.149002E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.120914E-01 -0.861594E-02 0.535579E-01 + atom # 419 + Hellmann-Feynman : -0.491760E-01 -0.283843E-01 0.373590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616989E-04 0.356948E-04 0.146001E-02 + Hartree pot. SCF incomplete : 0.138523E-07 0.863637E-08 0.207540E-06 + Pulay + GGA : 0.457630E-01 0.264558E-01 -0.346683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.335126E-02 -0.189284E-02 0.283680E-01 + atom # 420 + Hellmann-Feynman : 0.407251E+00 0.235018E+00 -0.147317E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119419E-02 0.701847E-03 -0.275575E-02 + Hartree pot. SCF incomplete : -0.238319E-07 -0.150059E-07 -0.138055E-06 + Pulay + GGA : -0.399719E+00 -0.230662E+00 0.147592E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.872667E-02 0.505794E-02 -0.759682E-05 + atom # 421 + Hellmann-Feynman : -0.106711E+00 0.617867E-01 0.190679E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195652E-03 -0.131687E-03 0.496445E-02 + Hartree pot. SCF incomplete : -0.718817E-07 0.387807E-07 -0.550979E-06 + Pulay + GGA : 0.101717E+00 -0.589059E-01 -0.191838E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.479864E-02 0.274917E-02 -0.662209E-02 + atom # 422 + Hellmann-Feynman : -0.275746E-01 0.160255E-01 0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350587E-03 -0.243275E-03 -0.265106E-03 + Hartree pot. SCF incomplete : 0.828794E-07 -0.466245E-07 0.917993E-06 + Pulay + GGA : 0.260841E-01 -0.151667E-01 -0.146133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.113981E-02 0.615480E-03 -0.593911E-01 + atom # 423 + Hellmann-Feynman : 0.708801E-01 -0.409184E-01 0.335559E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272801E-04 0.160509E-04 0.668048E-04 + Hartree pot. SCF incomplete : -0.371476E-07 0.242923E-07 -0.526387E-06 + Pulay + GGA : -0.699362E-01 0.403655E-01 -0.291134E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.916678E-03 -0.536818E-03 0.450881E-02 + atom # 424 + Hellmann-Feynman : -0.480580E-01 -0.236985E-01 -0.178580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246611E-04 0.120672E-05 -0.146313E-02 + Hartree pot. SCF incomplete : -0.125510E-06 0.166838E-07 -0.101248E-05 + Pulay + GGA : 0.449583E-01 0.220116E-01 0.149099E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.312446E-02 -0.168570E-02 -0.309451E-01 + atom # 425 + Hellmann-Feynman : -0.878807E-01 0.507306E-01 -0.772692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126305E-05 0.111029E-05 -0.202280E-03 + Hartree pot. SCF incomplete : -0.351196E-07 0.202194E-07 -0.427599E-06 + Pulay + GGA : 0.849358E-01 -0.490591E-01 0.743522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.294619E-02 0.167264E-02 -0.293726E-01 + atom # 426 + Hellmann-Feynman : 0.137387E+00 -0.793349E-01 0.517401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326555E-04 0.186069E-04 -0.209067E-03 + Hartree pot. SCF incomplete : -0.880835E-07 0.518239E-07 -0.812550E-06 + Pulay + GGA : -0.133705E+00 0.772099E-01 -0.502451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.364944E-02 -0.210632E-02 0.147403E-01 + atom # 427 + Hellmann-Feynman : 0.551088E-02 0.233455E-01 0.435551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118289E-04 -0.663549E-05 -0.614175E-04 + Hartree pot. SCF incomplete : 0.109558E-06 0.353223E-08 -0.119690E-06 + Pulay + GGA : -0.502426E-02 -0.240120E-01 -0.418231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.498560E-03 -0.673125E-03 0.172582E-01 + atom # 428 + Hellmann-Feynman : -0.574597E-01 0.331819E-01 -0.533339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145870E-04 -0.816783E-05 0.184097E-03 + Hartree pot. SCF incomplete : -0.633497E-07 0.370317E-07 0.213190E-06 + Pulay + GGA : 0.560751E-01 -0.323825E-01 0.518168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.137005E-02 0.791214E-03 -0.149872E-01 + atom # 429 + Hellmann-Feynman : 0.219294E-02 -0.124709E-02 0.827717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107398E-04 0.578749E-05 0.105383E-03 + Hartree pot. SCF incomplete : -0.115608E-07 0.578682E-08 -0.309361E-06 + Pulay + GGA : -0.306656E-02 0.177912E-02 -0.802832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.884370E-03 0.537833E-03 0.249901E-01 + atom # 430 + Hellmann-Feynman : 0.654090E-01 -0.187695E-01 -0.504175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607555E-05 0.118190E-05 0.651139E-04 + Hartree pot. SCF incomplete : -0.198553E-07 0.215318E-07 -0.407790E-06 + Pulay + GGA : -0.629879E-01 0.174919E-01 0.482784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.241501E-02 -0.127632E-02 -0.213263E-01 + atom # 431 + Hellmann-Feynman : -0.453580E-01 0.262124E-01 0.125461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393768E-04 -0.231202E-04 -0.105040E-03 + Hartree pot. SCF incomplete : 0.366456E-08 -0.975209E-09 -0.138331E-07 + Pulay + GGA : 0.441635E-01 -0.255141E-01 -0.125200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.115517E-02 0.675178E-03 0.155710E-03 + atom # 432 + Hellmann-Feynman : 0.952334E+00 -0.549775E+00 -0.133347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.526280E-02 -0.300960E-02 0.405788E-03 + Hartree pot. SCF incomplete : 0.149389E-06 -0.871317E-07 0.121161E-05 + Pulay + GGA : -0.920346E+00 0.531372E+00 0.134873E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : 0.372512E-01 -0.214124E-01 0.152912E+00 + atom # 433 + Hellmann-Feynman : -0.308444E+00 -0.141633E+00 0.179594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270189E-03 -0.448524E-03 0.123685E-02 + Hartree pot. SCF incomplete : -0.163506E-07 -0.347642E-07 0.959503E-07 + Pulay + GGA : 0.300795E+00 0.135854E+00 -0.161454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.791916E-02 -0.622728E-02 0.193764E-01 + atom # 434 + Hellmann-Feynman : -0.443750E+00 0.256011E+00 -0.313769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454597E-02 -0.259346E-02 -0.883058E-02 + Hartree pot. SCF incomplete : -0.710130E-07 0.405898E-07 -0.467748E-06 + Pulay + GGA : 0.404911E+00 -0.233589E+00 0.299704E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.342924E-01 0.198286E-01 -0.149479E+00 + atom # 435 + Hellmann-Feynman : 0.181791E-01 0.663904E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221946E-03 -0.678085E-04 0.519132E-02 + Hartree pot. SCF incomplete : -0.643462E-07 0.430797E-07 -0.546858E-06 + Pulay + GGA : -0.187220E-01 -0.637727E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.321032E-03 0.254994E-02 -0.546010E-02 + atom # 436 + Hellmann-Feynman : -0.483122E-01 0.113474E+00 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237883E-03 -0.361318E-03 -0.149129E-02 + Hartree pot. SCF incomplete : -0.797308E-07 -0.912640E-07 0.715427E-06 + Pulay + GGA : 0.463101E-01 -0.109239E+00 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.176437E-02 0.387298E-02 -0.620422E-01 + atom # 437 + Hellmann-Feynman : 0.112596E+00 0.565514E-01 -0.151757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315955E-04 -0.217053E-04 0.115263E-03 + Hartree pot. SCF incomplete : -0.149686E-06 -0.322291E-07 -0.408138E-06 + Pulay + GGA : -0.110697E+00 -0.550418E-01 0.148980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.186752E-02 0.148785E-02 -0.266201E-02 + atom # 438 + Hellmann-Feynman : 0.135633E-01 -0.782834E-02 -0.141904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140804E-04 0.805561E-05 -0.145757E-02 + Hartree pot. SCF incomplete : 0.102753E-08 -0.376248E-08 -0.100175E-05 + Pulay + GGA : -0.137028E-01 0.786705E-02 0.115641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.153614E-03 0.467611E-04 -0.277219E-01 + atom # 439 + Hellmann-Feynman : 0.900241E-02 0.583056E-01 -0.682218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165039E-04 -0.577600E-05 -0.216307E-03 + Hartree pot. SCF incomplete : -0.848673E-07 0.620663E-07 -0.347862E-06 + Pulay + GGA : -0.930464E-02 -0.564307E-01 0.659656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.318823E-03 0.186915E-02 -0.227788E-01 + atom # 440 + Hellmann-Feynman : 0.781199E-01 0.288556E-01 0.405664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130616E-04 -0.172497E-04 -0.168804E-03 + Hartree pot. SCF incomplete : -0.207166E-08 0.124868E-08 -0.839870E-06 + Pulay + GGA : -0.759984E-01 -0.283900E-01 -0.396696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.210849E-02 0.448357E-03 0.879835E-02 + atom # 441 + Hellmann-Feynman : 0.663635E-01 -0.383122E-01 0.455589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271973E-05 0.114338E-05 -0.720748E-04 + Hartree pot. SCF incomplete : 0.267894E-07 -0.133661E-07 -0.104043E-06 + Pulay + GGA : -0.656865E-01 0.379220E-01 -0.438133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.674314E-03 -0.389082E-03 0.173835E-01 + atom # 442 + Hellmann-Feynman : 0.949844E-01 0.231031E-01 -0.478711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184421E-04 -0.288590E-04 0.169029E-03 + Hartree pot. SCF incomplete : -0.291334E-07 -0.705235E-07 0.110116E-06 + Pulay + GGA : -0.929237E-01 -0.231880E-01 0.465761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.204217E-02 -0.113879E-03 -0.127813E-01 + atom # 443 + Hellmann-Feynman : 0.507451E-01 -0.951048E-02 0.765742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310970E-04 0.173321E-04 0.170012E-03 + Hartree pot. SCF incomplete : -0.235748E-07 -0.708258E-08 -0.476542E-06 + Pulay + GGA : -0.484377E-01 0.961728E-02 -0.744293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.233848E-02 0.124123E-03 0.216178E-01 + atom # 444 + Hellmann-Feynman : -0.189748E-01 0.109564E-01 -0.483819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195656E-05 0.148810E-05 0.604568E-04 + Hartree pot. SCF incomplete : -0.155247E-07 0.125221E-07 -0.304951E-06 + Pulay + GGA : 0.172387E-01 -0.995318E-02 0.462005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.173803E-02 0.100473E-02 -0.217547E-01 + atom # 445 + Hellmann-Feynman : 0.390460E-01 0.828717E-02 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225723E-04 -0.101874E-04 -0.134166E-03 + Hartree pot. SCF incomplete : -0.106867E-07 0.669324E-08 -0.627591E-07 + Pulay + GGA : -0.385331E-01 -0.858867E-02 -0.131926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.490394E-03 -0.311686E-03 -0.303103E-02 + atom # 446 + Hellmann-Feynman : 0.106260E+00 -0.831591E-01 -0.142578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176280E-02 0.140696E-02 0.932879E-02 + Hartree pot. SCF incomplete : -0.356344E-07 -0.518678E-07 0.868499E-06 + Pulay + GGA : -0.110488E+00 0.823401E-01 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.246588E-02 0.587830E-03 0.739086E-01 + atom # 447 + Hellmann-Feynman : 0.733431E-01 -0.423634E-01 0.241605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255821E-03 0.147344E-03 0.124341E-02 + Hartree pot. SCF incomplete : -0.337070E-08 0.190646E-08 0.140933E-06 + Pulay + GGA : -0.705369E-01 0.407856E-01 -0.216420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.255041E-02 -0.143047E-02 0.264285E-01 + atom # 448 + Hellmann-Feynman : 0.146335E+00 -0.145062E+00 -0.187471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243433E-02 -0.416020E-03 -0.617431E-02 + Hartree pot. SCF incomplete : -0.756472E-07 -0.421749E-07 -0.674190E-07 + Pulay + GGA : -0.138400E+00 0.137075E+00 0.189004E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.103695E-01 -0.840306E-02 0.916335E-02 + atom # 449 + Hellmann-Feynman : 0.751116E-01 0.435044E-01 0.203126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449515E-04 -0.447533E-04 0.516665E-02 + Hartree pot. SCF incomplete : 0.876311E-09 -0.392048E-08 -0.464027E-06 + Pulay + GGA : -0.717238E-01 -0.415520E-01 -0.203575E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.334294E-02 0.190768E-02 0.678013E-03 + atom # 450 + Hellmann-Feynman : -0.650006E-01 0.103630E+00 0.141816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327606E-04 -0.248280E-03 -0.235798E-02 + Hartree pot. SCF incomplete : -0.119337E-06 0.996814E-07 0.852929E-06 + Pulay + GGA : 0.632130E-01 -0.100198E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.175497E-02 0.318342E-02 -0.748974E-01 + atom # 451 + Hellmann-Feynman : 0.876131E-01 0.505683E-01 -0.109092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.577345E-05 -0.295931E-05 0.100428E-03 + Hartree pot. SCF incomplete : -0.120821E-06 -0.670592E-07 -0.365397E-06 + Pulay + GGA : -0.853139E-01 -0.492487E-01 0.108542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.229330E-02 0.131652E-02 -0.450230E-03 + atom # 452 + Hellmann-Feynman : 0.218590E-01 0.366233E-01 -0.258638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299776E-04 -0.291083E-05 -0.144391E-02 + Hartree pot. SCF incomplete : 0.161498E-07 -0.399877E-08 -0.683376E-06 + Pulay + GGA : -0.212697E-01 -0.348725E-01 0.227778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : 0.619299E-03 0.174785E-02 -0.323046E-01 + atom # 453 + Hellmann-Feynman : 0.347854E-01 -0.378281E-02 -0.677119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141126E-04 0.209997E-04 -0.212842E-03 + Hartree pot. SCF incomplete : -0.264071E-07 0.105984E-06 -0.379149E-06 + Pulay + GGA : -0.343762E-01 0.340455E-02 0.655600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.423361E-03 -0.357154E-03 -0.217323E-01 + atom # 454 + Hellmann-Feynman : 0.525886E-01 0.303625E-01 0.394767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146791E-05 0.706139E-06 -0.176893E-03 + Hartree pot. SCF incomplete : -0.369778E-07 -0.201443E-07 -0.690375E-06 + Pulay + GGA : -0.502873E-01 -0.290321E-01 -0.385293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.230275E-02 0.133112E-02 0.929653E-02 + atom # 455 + Hellmann-Feynman : 0.472994E-01 0.348344E-01 0.434374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187815E-05 -0.203269E-04 -0.636146E-04 + Hartree pot. SCF incomplete : -0.754221E-08 -0.573349E-07 -0.227323E-07 + Pulay + GGA : -0.458401E-01 -0.334709E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.145745E-02 0.134307E-02 0.175859E-01 + atom # 456 + Hellmann-Feynman : 0.790959E-01 -0.504385E-01 -0.389510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107251E-04 0.295015E-04 0.154792E-03 + Hartree pot. SCF incomplete : -0.298949E-07 0.817310E-07 0.264669E-06 + Pulay + GGA : -0.770849E-01 0.494667E-01 0.379565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.200027E-02 -0.942168E-03 -0.979017E-02 + atom # 457 + Hellmann-Feynman : 0.329995E-02 0.194231E-02 0.584650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570897E-04 0.327356E-04 0.235354E-03 + Hartree pot. SCF incomplete : -0.220052E-07 -0.138182E-07 -0.378238E-06 + Pulay + GGA : -0.343539E-02 -0.199412E-02 -0.561672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.783681E-04 -0.190837E-04 0.232135E-01 + atom # 458 + Hellmann-Feynman : 0.191469E-01 0.162026E-01 -0.355812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778869E-06 -0.156992E-04 0.460304E-04 + Hartree pot. SCF incomplete : -0.831695E-07 -0.456474E-07 -0.414304E-06 + Pulay + GGA : -0.179037E-01 -0.173196E-01 0.338381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.124239E-02 -0.113277E-02 -0.173852E-01 + atom # 459 + Hellmann-Feynman : 0.529700E-01 0.106223E-01 0.241183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191709E-04 0.293870E-04 -0.136482E-03 + Hartree pot. SCF incomplete : -0.460787E-07 -0.158600E-07 -0.132300E-06 + Pulay + GGA : -0.501783E-01 -0.105555E-01 -0.237097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.277246E-02 0.961311E-04 0.394952E-02 + atom # 460 + Hellmann-Feynman : 0.967602E-01 0.557541E-01 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.858629E-04 0.900028E-04 0.591644E-02 + Hartree pot. SCF incomplete : -0.227419E-07 -0.133903E-07 0.534922E-06 + Pulay + GGA : -0.954304E-01 -0.549884E-01 0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.141563E-02 0.855720E-03 0.734774E-01 + atom # 461 + Hellmann-Feynman : 0.542270E-01 -0.483071E-01 0.254951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319502E-04 -0.552459E-04 0.138904E-02 + Hartree pot. SCF incomplete : 0.455364E-07 0.785526E-08 0.161565E-06 + Pulay + GGA : -0.515579E-01 0.461727E-01 -0.225079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.270115E-02 -0.218959E-02 0.312613E-01 + atom # 462 + Hellmann-Feynman : -0.392724E-02 0.336439E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.724965E-03 0.113640E-03 -0.579691E-02 + Hartree pot. SCF incomplete : 0.315744E-09 0.562102E-07 -0.217477E-07 + Pulay + GGA : 0.339567E-02 -0.293457E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.193396E-03 0.441192E-02 0.384963E-02 + atom # 463 + Hellmann-Feynman : 0.664652E-01 -0.172223E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.684472E-04 0.197762E-03 0.519122E-02 + Hartree pot. SCF incomplete : 0.100280E-07 -0.861557E-07 -0.544788E-06 + Pulay + GGA : -0.644670E-01 0.154388E-01 -0.191940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.206665E-02 -0.158580E-02 -0.546064E-02 + atom # 464 + Hellmann-Feynman : 0.571732E-01 -0.107953E+00 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163377E-03 0.911762E-04 -0.235791E-02 + Hartree pot. SCF incomplete : 0.281116E-07 -0.149089E-06 0.855530E-06 + Pulay + GGA : -0.550936E-01 0.104687E+00 -0.142542E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.191628E-02 -0.317558E-02 -0.748935E-01 + atom # 465 + Hellmann-Feynman : 0.105294E+00 0.692294E-01 -0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349561E-04 -0.160268E-04 0.115260E-03 + Hartree pot. SCF incomplete : -0.104791E-06 -0.114253E-06 -0.408937E-06 + Pulay + GGA : -0.103030E+00 -0.683511E-01 0.148972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.222936E-02 0.862117E-03 -0.266118E-02 + atom # 466 + Hellmann-Feynman : 0.426412E-01 0.641327E-03 -0.258654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124884E-04 0.274663E-04 -0.144392E-02 + Hartree pot. SCF incomplete : 0.479070E-08 0.153894E-07 -0.684276E-06 + Pulay + GGA : -0.407942E-01 -0.106820E-02 0.227794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.185947E-02 -0.399395E-03 -0.323054E-01 + atom # 467 + Hellmann-Feynman : 0.141497E-01 0.319884E-01 -0.677137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249852E-04 0.224754E-05 -0.212855E-03 + Hartree pot. SCF incomplete : 0.792119E-07 -0.748799E-07 -0.378861E-06 + Pulay + GGA : -0.142469E-01 -0.314880E-01 0.655618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : -0.721412E-04 0.502601E-03 -0.217327E-01 + atom # 468 + Hellmann-Feynman : 0.640585E-01 0.532303E-01 0.405662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213623E-04 -0.288828E-05 -0.168773E-03 + Hartree pot. SCF incomplete : -0.203103E-08 -0.159172E-08 -0.841893E-06 + Pulay + GGA : -0.625958E-01 -0.516228E-01 -0.396694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.144131E-02 0.160464E-02 0.879819E-02 + atom # 469 + Hellmann-Feynman : 0.538117E-01 0.235529E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182349E-04 0.800485E-05 -0.636052E-04 + Hartree pot. SCF incomplete : -0.538164E-07 0.193361E-07 -0.251027E-07 + Pulay + GGA : -0.519026E-01 -0.229698E-01 -0.416724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.189082E-02 0.591131E-03 0.175856E-01 + atom # 470 + Hellmann-Feynman : -0.411440E-02 0.937358E-01 -0.389509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201138E-04 -0.238745E-04 0.154750E-03 + Hartree pot. SCF incomplete : 0.552647E-07 -0.667974E-07 0.263591E-06 + Pulay + GGA : 0.427888E-02 -0.915074E-01 0.379564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.184649E-03 0.220444E-02 -0.978957E-02 + atom # 471 + Hellmann-Feynman : 0.171254E-01 0.487206E-01 0.765749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308202E-04 0.176078E-04 0.170030E-03 + Hartree pot. SCF incomplete : -0.163002E-07 -0.160943E-07 -0.476921E-06 + Pulay + GGA : -0.159041E-01 -0.467359E-01 -0.744309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.125211E-02 0.200233E-02 0.216094E-01 + atom # 472 + Hellmann-Feynman : 0.236243E-01 0.846165E-02 -0.355810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142184E-04 0.769619E-05 0.460863E-04 + Hartree pot. SCF incomplete : -0.801711E-07 -0.499078E-07 -0.415142E-06 + Pulay + GGA : -0.239701E-01 -0.682503E-02 0.338380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.360131E-03 0.164427E-02 -0.173837E-01 + atom # 473 + Hellmann-Feynman : 0.356868E-01 0.405734E-01 0.241174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162522E-04 -0.320069E-04 -0.136520E-03 + Hartree pot. SCF incomplete : -0.323149E-07 -0.320856E-07 -0.135321E-06 + Pulay + GGA : -0.342417E-01 -0.381748E-01 -0.237090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.146129E-02 0.236654E-02 0.394726E-02 + atom # 474 + Hellmann-Feynman : -0.187219E-01 0.133378E+00 -0.142579E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206796E-02 0.916778E-03 0.934895E-02 + Hartree pot. SCF incomplete : -0.625794E-07 -0.527536E-08 0.875024E-06 + Pulay + GGA : 0.158804E-01 -0.136670E+00 0.143224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.773687E-03 -0.237451E-02 0.738965E-01 + atom # 475 + Hellmann-Feynman : -0.147023E-01 0.711094E-01 0.254959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317816E-04 0.551485E-04 0.138800E-02 + Hartree pot. SCF incomplete : 0.319507E-07 0.342090E-07 0.160328E-06 + Pulay + GGA : 0.141538E-01 -0.676693E-01 -0.225085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.580212E-03 0.349529E-02 0.312620E-01 + atom # 476 + Hellmann-Feynman : 0.273040E-01 -0.204488E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.446999E-03 0.597137E-03 -0.579090E-02 + Hartree pot. SCF incomplete : 0.487850E-07 -0.271621E-07 -0.170381E-07 + Pulay + GGA : -0.238486E-01 0.178412E-01 0.191170E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.390249E-02 -0.201057E-02 0.385402E-02 + atom # 477 + Hellmann-Feynman : -0.227414E-06 -0.123076E+00 0.190683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443232E-09 0.206852E-03 0.496432E-02 + Hartree pot. SCF incomplete : 0.115322E-09 -0.897156E-07 -0.546755E-06 + Pulay + GGA : 0.272146E-07 0.117305E+00 -0.191841E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : -0.200528E-06 -0.556435E-02 -0.662136E-02 + atom # 478 + Hellmann-Feynman : 0.740170E-01 -0.983901E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158758E-03 0.325305E-03 -0.149093E-02 + Hartree pot. SCF incomplete : -0.115608E-06 -0.237021E-07 0.710694E-06 + Pulay + GGA : -0.713517E-01 0.945382E-01 -0.145172E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.250640E-02 -0.352658E-02 -0.620421E-01 + atom # 479 + Hellmann-Feynman : -0.220574E-06 0.818591E-01 0.335273E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484668E-09 -0.311658E-04 0.667636E-04 + Hartree pot. SCF incomplete : 0.719262E-10 -0.438958E-07 -0.530312E-06 + Pulay + GGA : 0.184101E-06 -0.807789E-01 -0.290869E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.368857E-07 0.104905E-02 0.450662E-02 + atom # 480 + Hellmann-Feynman : -0.285873E-06 0.156724E-01 -0.141917E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.530217E-09 -0.163055E-04 -0.145757E-02 + Hartree pot. SCF incomplete : 0.484821E-10 0.195442E-08 -0.100348E-05 + Pulay + GGA : 0.361307E-06 -0.158764E-01 0.115653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.749522E-07 -0.220347E-03 -0.277226E-01 + atom # 481 + Hellmann-Feynman : 0.550122E-01 -0.213994E-01 -0.682226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136033E-04 -0.108240E-04 -0.216279E-03 + Hartree pot. SCF incomplete : 0.117197E-07 -0.105243E-06 -0.349604E-06 + Pulay + GGA : -0.535141E-01 0.201559E-01 0.659663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.148445E-02 -0.125444E-02 -0.227794E-01 + atom # 482 + Hellmann-Feynman : -0.209745E-06 0.158664E+00 0.517404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.488462E-09 -0.378280E-04 -0.209081E-03 + Hartree pot. SCF incomplete : 0.768097E-10 -0.100586E-06 -0.809305E-06 + Pulay + GGA : -0.198623E-06 -0.154411E+00 -0.502453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.408780E-06 0.421446E-02 0.147407E-01 + atom # 483 + Hellmann-Feynman : -0.278867E-06 0.766397E-01 0.455585E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521713E-09 -0.347901E-05 -0.720706E-04 + Hartree pot. SCF incomplete : -0.508540E-10 0.269669E-07 -0.103567E-06 + Pulay + GGA : -0.288573E-08 -0.758579E-01 -0.438129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.282325E-06 0.778358E-03 0.173835E-01 + atom # 484 + Hellmann-Feynman : 0.675141E-01 0.707136E-01 -0.478720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343740E-04 -0.121561E-05 0.169028E-03 + Hartree pot. SCF incomplete : -0.742472E-07 0.719253E-08 0.113925E-06 + Pulay + GGA : -0.665566E-01 -0.688870E-01 0.465768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.922994E-03 0.182538E-02 -0.127828E-01 + atom # 485 + Hellmann-Feynman : -0.207738E-06 0.254290E-02 0.827721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487379E-09 -0.128543E-04 0.105390E-03 + Hartree pot. SCF incomplete : -0.196230E-09 -0.113241E-07 -0.308214E-06 + Pulay + GGA : -0.114451E-06 -0.352305E-02 -0.802835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.322873E-06 -0.993018E-03 0.249910E-01 + atom # 486 + Hellmann-Feynman : -0.278175E-06 -0.219115E-01 -0.483818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520168E-09 -0.183534E-05 0.604791E-04 + Hartree pot. SCF incomplete : -0.211646E-10 -0.171136E-07 -0.305206E-06 + Pulay + GGA : 0.510260E-07 0.199071E-01 0.462004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.227690E-06 -0.200627E-02 -0.217532E-01 + atom # 487 + Hellmann-Feynman : 0.266942E-01 0.296990E-01 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197716E-04 -0.150696E-04 -0.134204E-03 + Hartree pot. SCF incomplete : 0.205871E-08 -0.128608E-07 -0.626246E-07 + Pulay + GGA : -0.267053E-01 -0.290900E-01 -0.131927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.308590E-04 0.593912E-03 -0.303173E-02 + atom # 488 + Hellmann-Feynman : -0.217104E-06 0.109957E+01 -0.133349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554616E-09 0.608201E-02 0.353942E-03 + Hartree pot. SCF incomplete : -0.350951E-10 0.169281E-06 0.120758E-05 + Pulay + GGA : 0.283269E-06 -0.106264E+01 0.134874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.655748E-07 0.430103E-01 0.152871E+00 + atom # 489 + Hellmann-Feynman : -0.279754E-06 0.846792E-01 0.241584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525866E-09 -0.295096E-03 0.124552E-02 + Hartree pot. SCF incomplete : -0.101148E-09 -0.395820E-08 0.143231E-06 + Pulay + GGA : 0.504570E-06 -0.813992E-01 -0.216403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.224189E-06 0.298488E-02 0.264266E-01 + atom # 490 + Hellmann-Feynman : -0.523704E-01 0.199034E+00 -0.187454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.895818E-03 0.233423E-02 -0.624466E-02 + Hartree pot. SCF incomplete : -0.680830E-07 -0.501236E-07 -0.681013E-07 + Pulay + GGA : 0.493618E-01 -0.188152E+00 0.188996E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.211287E-02 0.132163E-01 0.916817E-02 + atom # 491 + Hellmann-Feynman : -0.128010E+00 -0.737336E-01 0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592498E-04 -0.531714E-04 0.474534E-02 + Hartree pot. SCF incomplete : 0.149627E-07 0.429058E-08 -0.665735E-06 + Pulay + GGA : 0.125313E+00 0.721729E-01 -0.199550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.275629E-02 -0.161380E-02 -0.391048E-02 + atom # 492 + Hellmann-Feynman : -0.124995E-06 -0.316956E-01 0.145541E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.623993E-09 0.363837E-03 -0.265056E-03 + Hartree pot. SCF incomplete : -0.768282E-10 0.954003E-07 0.919257E-06 + Pulay + GGA : 0.104614E-06 0.299723E-01 -0.146133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.210810E-07 -0.135934E-02 -0.593926E-01 + atom # 493 + Hellmann-Feynman : -0.136273E+00 -0.787003E-01 0.230646E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438155E-04 0.255333E-04 0.584980E-04 + Hartree pot. SCF incomplete : 0.144078E-06 0.828902E-07 -0.709491E-06 + Pulay + GGA : 0.133188E+00 0.769101E-01 -0.232258E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.304089E-02 -0.176457E-02 -0.103359E-03 + atom # 494 + Hellmann-Feynman : -0.445636E-01 -0.297549E-01 -0.178551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112336E-04 -0.221603E-04 -0.146308E-02 + Hartree pot. SCF incomplete : -0.475945E-07 -0.118784E-06 -0.101286E-05 + Pulay + GGA : 0.415893E-01 0.278505E-01 0.149071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.298552E-02 -0.192665E-02 -0.309443E-01 + atom # 495 + Hellmann-Feynman : -0.103338E-06 -0.101486E+00 -0.772704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481878E-09 -0.116804E-05 -0.202223E-03 + Hartree pot. SCF incomplete : 0.345173E-10 -0.405452E-07 -0.427503E-06 + Pulay + GGA : 0.164160E-06 0.980566E-01 0.743533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : 0.603753E-07 -0.343103E-02 -0.293738E-01 + atom # 496 + Hellmann-Feynman : -0.387223E-01 -0.223789E-01 0.531401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298762E-04 0.169724E-04 -0.220215E-03 + Hartree pot. SCF incomplete : 0.159234E-07 0.880951E-08 -0.837875E-06 + Pulay + GGA : 0.377891E-01 0.218415E-01 -0.519022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.903248E-03 -0.520371E-03 0.121572E-01 + atom # 497 + Hellmann-Feynman : 0.229858E-01 -0.686902E-02 0.435558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516772E-06 0.130063E-04 -0.614240E-04 + Hartree pot. SCF incomplete : 0.532506E-07 0.929441E-07 -0.119846E-06 + Pulay + GGA : -0.233187E-01 0.762458E-02 -0.418238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.332389E-03 0.768667E-03 0.172584E-01 + atom # 498 + Hellmann-Feynman : -0.100936E-06 -0.663520E-01 -0.533348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476157E-09 0.170883E-04 0.184129E-03 + Hartree pot. SCF incomplete : 0.253114E-10 -0.706774E-07 0.215644E-06 + Pulay + GGA : -0.318095E-07 0.647536E-01 0.518176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.133196E-06 -0.158141E-02 -0.149878E-01 + atom # 499 + Hellmann-Feynman : -0.135114E+00 -0.779856E-01 0.632629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822740E-04 0.471847E-04 0.194967E-03 + Hartree pot. SCF incomplete : 0.234118E-06 0.135879E-06 -0.217121E-06 + Pulay + GGA : 0.130585E+00 0.753996E-01 -0.609291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.444671E-02 -0.253871E-02 0.235330E-01 + atom # 500 + Hellmann-Feynman : 0.164776E-01 0.660260E-01 -0.504174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232973E-05 -0.522066E-05 0.651649E-04 + Hartree pot. SCF incomplete : 0.100456E-07 -0.295651E-07 -0.409678E-06 + Pulay + GGA : -0.163732E-01 -0.632894E-01 0.482782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.102115E-03 0.273131E-02 -0.213264E-01 + atom # 501 + Hellmann-Feynman : -0.106492E-06 -0.524024E-01 0.125449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476624E-09 0.451451E-04 -0.105045E-03 + Hartree pot. SCF incomplete : -0.210967E-10 0.385489E-08 -0.162632E-07 + Pulay + GGA : 0.100723E-06 0.510306E-01 -0.125189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.626718E-08 -0.132672E-02 0.154705E-03 + atom # 502 + Hellmann-Feynman : 0.328601E+01 0.189683E+01 -0.828172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294853E-01 -0.169744E-01 0.510394E-01 + Hartree pot. SCF incomplete : 0.201970E-06 0.114842E-06 0.562340E-06 + Pulay + GGA : -0.438136E+01 -0.252933E+01 0.696654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.112484E+01 -0.649474E+00 -0.126414E+01 + atom # 503 + Hellmann-Feynman : -0.276866E+00 -0.196304E+00 0.179588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523291E-03 -0.980774E-05 0.123589E-02 + Hartree pot. SCF incomplete : -0.370435E-07 0.531434E-08 0.984173E-07 + Pulay + GGA : 0.268000E+00 0.192633E+00 -0.161448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.938882E-02 -0.368088E-02 0.193760E-01 + atom # 504 + Hellmann-Feynman : -0.119909E-06 -0.512765E+00 -0.313749E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465851E-09 0.532603E-02 -0.895209E-02 + Hartree pot. SCF incomplete : 0.829679E-10 -0.839010E-07 -0.466029E-06 + Pulay + GGA : 0.803513E-07 0.467868E+00 0.299697E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : -0.399405E-07 -0.395705E-01 -0.149472E+00 + atom # 505 + Hellmann-Feynman : -0.784851E-07 -0.326320E-03 -0.377760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129525E-08 0.339005E-03 -0.618578E-01 + Hartree pot. SCF incomplete : 0.582110E-10 -0.126148E-08 0.596261E-05 + Pulay + GGA : 0.395512E-07 -0.631460E-04 0.400072E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.375804E-07 -0.504616E-04 0.356111E+01 + atom # 506 + Hellmann-Feynman : 0.734513E-10 0.178461E-05 0.107510E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919605E-10 0.110433E-04 -0.547630E+00 + Hartree pot. SCF incomplete : -0.641037E-12 -0.437796E-09 -0.179758E-04 + Pulay + GGA : 0.337753E-08 0.250058E-05 -0.916607E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.354230E-08 0.153281E-04 0.103730E+01 + atom # 507 + Hellmann-Feynman : -0.292476E-08 -0.928660E-04 0.123571E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220506E-09 -0.130351E-04 -0.100992E+00 + Hartree pot. SCF incomplete : 0.228301E-11 0.137846E-08 0.322101E-05 + Pulay + GGA : -0.295954E-09 0.214083E-03 -0.139812E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : -0.343894E-08 0.108183E-03 -0.263397E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1878E-06 + | Change of sum of eigenvalues : 0.1526E-02 eV + | Change of total energy : -0.1330E-06 eV + | Change of forces : 0.1182E-06 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.819711 -8947.63960 + 2 2.00000 -328.805961 -8947.26542 + 3 2.00000 -328.805961 -8947.26542 + 4 2.00000 -328.805960 -8947.26541 + 5 2.00000 -328.805392 -8947.24996 + 6 2.00000 -328.805392 -8947.24996 + 7 2.00000 -328.805392 -8947.24996 + 8 2.00000 -328.805381 -8947.24964 + 9 2.00000 -328.805381 -8947.24964 + 10 2.00000 -328.805381 -8947.24964 + 11 2.00000 -328.805335 -8947.24840 + 12 2.00000 -328.805335 -8947.24840 + 13 2.00000 -328.805335 -8947.24840 + 14 2.00000 -328.805315 -8947.24785 + 15 2.00000 -328.805315 -8947.24785 + 16 2.00000 -328.805315 -8947.24785 + 17 2.00000 -328.805308 -8947.24765 + 18 2.00000 -328.805308 -8947.24765 + 19 2.00000 -328.805308 -8947.24765 + 20 2.00000 -328.805282 -8947.24697 + 21 2.00000 -328.805282 -8947.24697 + 22 2.00000 -328.805282 -8947.24697 + 23 2.00000 -328.805282 -8947.24697 + 24 2.00000 -328.805282 -8947.24697 + 25 2.00000 -328.805282 -8947.24697 + 26 2.00000 -328.805256 -8947.24625 + 27 2.00000 -328.805256 -8947.24625 + 28 2.00000 -328.805256 -8947.24625 + 29 2.00000 -328.805256 -8947.24625 + 30 2.00000 -328.805256 -8947.24625 + 31 2.00000 -328.805256 -8947.24625 + 32 2.00000 -328.805250 -8947.24608 + 33 2.00000 -328.805250 -8947.24608 + 34 2.00000 -328.805250 -8947.24608 + 35 2.00000 -328.805226 -8947.24544 + 36 2.00000 -328.805226 -8947.24544 + 37 2.00000 -328.805226 -8947.24544 + 38 2.00000 -328.805180 -8947.24417 + 39 2.00000 -328.805180 -8947.24417 + 40 2.00000 -328.805180 -8947.24417 + 41 2.00000 -328.805169 -8947.24387 + 42 2.00000 -328.805169 -8947.24387 + 43 2.00000 -328.805169 -8947.24387 + 44 2.00000 -328.805168 -8947.24385 + 45 2.00000 -328.805168 -8947.24385 + 46 2.00000 -328.805168 -8947.24385 + 47 2.00000 -328.805165 -8947.24377 + 48 2.00000 -328.805165 -8947.24377 + 49 2.00000 -328.805165 -8947.24377 + 50 2.00000 -328.805159 -8947.24362 + 51 2.00000 -328.805159 -8947.24362 + 52 2.00000 -328.805159 -8947.24362 + 53 2.00000 -328.805159 -8947.24360 + 54 2.00000 -328.805159 -8947.24360 + 55 2.00000 -328.805159 -8947.24359 + 56 2.00000 -328.805159 -8947.24359 + 57 2.00000 -328.805159 -8947.24359 + 58 2.00000 -328.805159 -8947.24359 + 59 2.00000 -328.805156 -8947.24352 + 60 2.00000 -328.805156 -8947.24352 + 61 2.00000 -328.805156 -8947.24352 + 62 2.00000 -328.805156 -8947.24352 + 63 2.00000 -328.805156 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25.10204 + 10066 0.00000 0.922483 25.10205 + 10067 0.00000 0.924738 25.16339 + 10068 0.00000 0.924741 25.16349 + 10069 0.00000 0.926542 25.21250 + 10070 0.00000 0.926969 25.22412 + 10071 0.00000 0.926975 25.22427 + 10072 0.00000 0.927594 25.24111 + 10073 0.00000 0.928195 25.25747 + 10074 0.00000 0.928195 25.25748 + 10075 0.00000 0.928458 25.26462 + 10076 0.00000 0.928557 25.26731 + 10077 0.00000 0.928887 25.27630 + 10078 0.00000 0.928918 25.27715 + 10079 0.00000 0.928920 25.27720 + 10080 0.00000 0.929064 25.28112 + 10081 0.00000 0.929066 25.28118 + 10082 0.00000 0.929894 25.30370 + 10083 0.00000 0.930801 25.32839 + 10084 0.00000 0.930801 25.32839 + 10085 0.00000 0.930895 25.33093 + 10086 0.00000 0.931689 25.35255 + 10087 0.00000 0.931691 25.35259 + 10088 0.00000 0.933117 25.39141 + 10089 0.00000 0.933118 25.39144 + 10090 0.00000 0.934572 25.43099 + 10091 0.00000 0.934575 25.43107 + 10092 0.00000 0.934914 25.44030 + 10093 0.00000 0.935216 25.44851 + 10094 0.00000 0.935565 25.45803 + 10095 0.00000 0.935566 25.45805 + 10096 0.00000 0.936844 25.49283 + 10097 0.00000 0.937609 25.51365 + 10098 0.00000 0.937638 25.51443 + 10099 0.00000 0.937640 25.51448 + 10100 0.00000 0.937658 25.51497 + 10101 0.00000 0.937659 25.51499 + 10102 0.00000 0.937754 25.51758 + 10103 0.00000 0.937926 25.52227 + 10104 0.00000 0.937927 25.52228 + 10105 0.00000 0.938357 25.53400 + 10106 0.00000 0.938385 25.53475 + 10107 0.00000 0.938385 25.53477 + 10108 0.00000 0.938466 25.53697 + 10109 0.00000 0.938584 25.54018 + 10110 0.00000 0.938585 25.54021 + 10111 0.00000 0.938629 25.54140 + 10112 0.00000 0.938630 25.54142 + 10113 0.00000 0.938821 25.54662 + 10114 0.00000 0.938877 25.54814 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03238169 eV (relative to internal zero) + | Occupation number: 1.99987651 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00507372 eV (relative to internal zero) + | Occupation number: 0.98177638 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730798 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730836 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -5.00523523 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.29195691 eV + | Potential vacuum level, "lower" slab surface: -0.20940385 eV + | Work function ("upper" slab surface) : 4.71327832 eV + | Work function ("lower" slab surface) : 4.79583139 eV + | VBM (reference: upper vacuum level) : 4.74042478 eV + | CBM (reference: upper vacuum level) : 4.71311681 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 98 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 551.112 s 551.153 s + | Charge density & force component update : 447.292 s 447.322 s + | Density mixing : 0.068 s 0.021 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 26.538 s 26.539 s + | Hartree pot. SCF incomplete forces : 18.092 s 18.093 s + | Integration : 24.648 s 24.650 s + | Solution of K.-S. eqns. : 34.262 s 34.269 s + | Total energy evaluation : 0.007 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 79.346 MB (on task 511) + | Maximum: 103.905 MB (on task 17) + | Average: 97.504 MB + | Peak value for overall tracked memory usage: + | Minimum: 213.465 MB (on task 2 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.437 MB + | Largest tracked array allocation so far: + | Minimum: 43.671 MB (ham_ovlp_work on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.078 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.132 s + | Time get_set_sparse_local_matrix_scalapack: 1.323072 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 24.749 s + | Time get_set_sparse_local_matrix_scalapack: 1.599684 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7366541220133342 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488714.81126826 Ha -13298606.64026542 eV + | XC energy correction : -34227.75969933 Ha -931384.72975202 eV + | XC potential correction : 44477.61864063 Ha 1210297.58247462 eV + | Free-atom electrostatic energy: -362306.53472455 Ha -9858862.42325241 eV + | Hartree energy correction : 962.88015281 Ha 26201.30206564 eV + | vdW energy correction : -5.73665412 Ha -156.10230106 eV + | Entropy correction : -0.00013892 Ha -0.00378012 eV + | --------------------------- + | Total energy : -839814.34355281 Ha -22852511.01103066 eV + | Total energy, T -> 0 : -839814.34369173 Ha -22852511.01481078 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.34383065 Ha -22852511.01859090 eV + + Derived energy quantities: + | Kinetic energy : 852309.83435650 Ha 23192530.61580591 eV + | Electrostatic energy : -1657890.68155586 Ha -45113500.79478348 eV + | Energy correction for multipole + | error in Hartree potential : -0.08389178 Ha -2.28281144 eV + | Sum of eigenvalues per atom : -26229.99337330 eV + | Total energy (T->0) per atom : -45073.98622251 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98622996 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : 0.918411E-07 0.147978E+00 0.198686E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.555326E-10 0.496910E-04 0.474532E-02 + Hartree pot. SCF incomplete : 0.185004E-09 -0.216130E-07 -0.667826E-06 + Pulay + GGA : -0.312998E-06 -0.144867E+00 -0.199551E+01 + Van der Waals : 0.391755E-04 -0.366283E-04 0.584958E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.389544E-04 0.312368E-02 0.545855E-01 + atom # 2 + Hellmann-Feynman : 0.275746E-01 0.160255E-01 0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.350587E-03 -0.243275E-03 -0.265106E-03 + Hartree pot. SCF incomplete : -0.827181E-07 -0.466158E-07 0.918023E-06 + Pulay + GGA : -0.260843E-01 -0.151667E-01 -0.146133E+02 + Van der Waals : -0.189673E-04 0.331400E-04 0.885438E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.112074E-02 0.648631E-03 0.291527E-01 + atom # 3 + Hellmann-Feynman : 0.945612E-07 0.157363E+00 0.230678E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149379E-10 -0.502693E-04 0.584844E-04 + Hartree pot. SCF incomplete : 0.119189E-09 -0.164368E-06 -0.703664E-06 + Pulay + GGA : -0.145536E-06 -0.153809E+00 -0.232287E-01 + Van der Waals : -0.104496E-06 -0.571561E-07 -0.591691E-04 + ---------------------------------------------------------------- + Total forces( 3) : -0.155336E-06 0.350372E-02 -0.162242E-03 + atom # 4 + Hellmann-Feynman : -0.964151E-08 0.258090E-04 -0.165430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163400E-10 -0.474038E-07 -0.144209E-02 + Hartree pot. SCF incomplete : -0.128256E-10 0.309092E-09 -0.103697E-05 + Pulay + GGA : -0.398584E-06 -0.671368E-04 0.139555E+00 + Van der Waals : -0.988418E-07 -0.904992E-06 -0.341599E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.507064E-06 -0.422798E-04 -0.307337E-01 + atom # 5 + Hellmann-Feynman : 0.878808E-01 0.507306E-01 -0.772692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126307E-05 0.111053E-05 -0.202280E-03 + Hartree pot. SCF incomplete : 0.351872E-07 0.203526E-07 -0.427620E-06 + Pulay + GGA : -0.849358E-01 -0.490591E-01 0.743522E+00 + Van der Waals : -0.560272E-06 -0.665316E-07 -0.326430E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.294566E-02 0.167252E-02 -0.296991E-01 + atom # 6 + Hellmann-Feynman : 0.991291E-07 0.447166E-01 0.531399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155443E-10 -0.346929E-04 -0.220216E-03 + Hartree pot. SCF incomplete : -0.220489E-10 -0.179109E-07 -0.837690E-06 + Pulay + GGA : -0.143011E-05 -0.436376E-01 -0.519023E+00 + Van der Waals : 0.207479E-07 0.904433E-05 -0.128571E-04 + ---------------------------------------------------------------- + Total forces( 6) : -0.131024E-05 0.105330E-02 0.121424E-01 + atom # 7 + Hellmann-Feynman : -0.897550E-08 -0.401146E-05 0.522245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.782469E-12 -0.443065E-06 -0.799277E-04 + Hartree pot. SCF incomplete : 0.271665E-10 0.730190E-08 -0.275908E-06 + Pulay + GGA : -0.831040E-06 0.433806E-05 -0.501001E+00 + Van der Waals : -0.285382E-07 0.329971E-06 0.829900E-04 + ---------------------------------------------------------------- + Total forces( 7) : -0.868528E-06 0.220805E-06 0.212462E-01 + atom # 8 + Hellmann-Feynman : 0.574598E-01 0.331818E-01 -0.533339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145870E-04 -0.816757E-05 0.184097E-03 + Hartree pot. SCF incomplete : 0.633011E-07 0.370823E-07 0.213092E-06 + Pulay + GGA : -0.560752E-01 -0.323825E-01 0.518168E+00 + Van der Waals : -0.580846E-05 -0.311438E-05 -0.568100E-05 + ---------------------------------------------------------------- + Total forces( 8) : 0.136429E-02 0.788123E-03 -0.149929E-01 + atom # 9 + Hellmann-Feynman : 0.962698E-07 0.156034E+00 0.632620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131121E-10 -0.954440E-04 0.195062E-03 + Hartree pot. SCF incomplete : 0.304263E-09 -0.269871E-06 -0.219457E-06 + Pulay + GGA : -0.104532E-05 -0.150774E+00 -0.609283E+00 + Van der Waals : 0.485910E-08 0.251187E-05 0.329460E-03 + ---------------------------------------------------------------- + Total forces( 9) : -0.943879E-06 0.516647E-02 0.238613E-01 + atom # 10 + Hellmann-Feynman : -0.132572E-07 -0.969429E-05 -0.406052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378643E-11 0.343941E-06 0.377516E-04 + Hartree pot. SCF incomplete : -0.125020E-09 -0.332352E-09 -0.278192E-06 + Pulay + GGA : -0.348515E-06 0.977722E-05 0.387363E+00 + Van der Waals : 0.326886E-07 0.146973E-06 -0.577366E-04 + ---------------------------------------------------------------- + Total forces( 10) : -0.329213E-06 0.573521E-06 -0.187094E-01 + atom # 11 + Hellmann-Feynman : 0.453581E-01 0.262124E-01 0.125461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393768E-04 -0.231199E-04 -0.105040E-03 + Hartree pot. SCF incomplete : -0.358578E-08 -0.138887E-08 -0.135194E-07 + Pulay + GGA : -0.441636E-01 -0.255141E-01 -0.125200E+00 + Van der Waals : -0.509362E-05 -0.358202E-05 0.795086E-04 + ---------------------------------------------------------------- + Total forces( 11) : 0.114998E-02 0.671610E-03 0.235236E-03 + atom # 12 + Hellmann-Feynman : 0.116633E-06 -0.379387E+01 -0.828240E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232839E-09 0.339953E-01 0.511161E-01 + Hartree pot. SCF incomplete : -0.790878E-10 -0.203377E-06 0.558993E-06 + Pulay + GGA : -0.214882E-06 0.505890E+01 0.696714E+01 + Van der Waals : 0.215614E-03 -0.195133E-02 -0.792022E-01 + ---------------------------------------------------------------- + Total forces( 12) : 0.215515E-03 0.129707E+01 -0.134335E+01 + atom # 13 + Hellmann-Feynman : -0.182935E-07 0.329082E-04 0.477355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121659E-10 -0.252203E-06 0.239684E-03 + Hartree pot. SCF incomplete : -0.227408E-09 -0.115650E-09 0.267880E-06 + Pulay + GGA : -0.129202E-05 0.947002E-05 -0.437619E+00 + Van der Waals : -0.164131E-05 -0.116597E-05 0.331251E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.295186E-05 0.409600E-04 0.432884E-01 + atom # 14 + Hellmann-Feynman : 0.443750E+00 0.256011E+00 -0.313769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454597E-02 -0.259346E-02 -0.883058E-02 + Hartree pot. SCF incomplete : 0.708887E-07 0.406369E-07 -0.467821E-06 + Pulay + GGA : -0.404912E+00 -0.233589E+00 0.299704E+01 + Van der Waals : -0.384082E-02 -0.216575E-02 -0.429421E-01 + ---------------------------------------------------------------- + Total forces( 14) : 0.304516E-01 0.176629E-01 -0.192421E+00 + atom # 15 + Hellmann-Feynman : -0.854809E-01 0.590777E-01 0.200713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218032E-03 -0.158843E-03 0.491233E-02 + Hartree pot. SCF incomplete : -0.127949E-07 0.153300E-06 -0.574474E-06 + Pulay + GGA : 0.821236E-01 -0.559463E-01 -0.201648E+01 + Van der Waals : 0.457065E-04 -0.284185E-04 0.585282E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.309360E-02 0.294427E-02 0.540978E-01 + atom # 16 + Hellmann-Feynman : 0.167680E-06 0.198439E-01 0.145437E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154882E-11 -0.502951E-03 -0.107538E-02 + Hartree pot. SCF incomplete : 0.259124E-11 -0.569630E-07 0.421709E-06 + Pulay + GGA : -0.284555E-06 -0.178589E-01 -0.146008E+02 + Van der Waals : -0.391856E-04 0.677418E-04 0.885261E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.393025E-04 0.154977E-02 0.303715E-01 + atom # 17 + Hellmann-Feynman : -0.101716E+00 -0.634655E-01 -0.100964E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.398331E-04 0.343989E-04 0.817515E-04 + Hartree pot. SCF incomplete : -0.317672E-07 -0.432028E-07 -0.494387E-06 + Pulay + GGA : 0.100133E+00 0.623685E-01 0.127657E-01 + Van der Waals : 0.522141E-06 0.469606E-05 -0.673780E-04 + ---------------------------------------------------------------- + Total forces( 17) : -0.154248E-02 -0.105798E-02 0.268319E-02 + atom # 18 + Hellmann-Feynman : -0.348565E-02 0.534682E-01 -0.178590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134466E-04 0.206989E-04 -0.146310E-02 + Hartree pot. SCF incomplete : -0.780440E-07 0.958158E-07 -0.101192E-05 + Pulay + GGA : 0.336003E-02 -0.500038E-01 0.149110E+00 + Van der Waals : -0.226506E-05 0.266559E-05 -0.342172E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.141412E-03 0.348782E-02 -0.343666E-01 + atom # 19 + Hellmann-Feynman : 0.165574E-06 -0.256266E-01 -0.687804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192730E-10 0.306325E-04 -0.208008E-03 + Hartree pot. SCF incomplete : 0.710087E-10 0.916341E-07 -0.264566E-06 + Pulay + GGA : -0.250671E-06 0.252040E-01 0.664718E+00 + Van der Waals : -0.145672E-06 0.659719E-05 -0.325558E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.230679E-06 -0.385278E-03 -0.236200E-01 + atom # 20 + Hellmann-Feynman : -0.702596E-01 -0.996064E-01 0.497035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353154E-04 0.395261E-04 -0.192358E-03 + Hartree pot. SCF incomplete : -0.700588E-08 0.394341E-07 -0.834456E-06 + Pulay + GGA : 0.684920E-01 0.970503E-01 -0.483437E+00 + Van der Waals : -0.120519E-06 0.131783E-04 -0.126437E-04 + ---------------------------------------------------------------- + Total forces( 20) : -0.173240E-02 -0.250334E-02 0.133923E-01 + atom # 21 + Hellmann-Feynman : -0.174562E-01 -0.164610E-01 0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112989E-04 -0.760267E-05 -0.614186E-04 + Hartree pot. SCF incomplete : 0.572345E-07 -0.925892E-07 -0.119209E-06 + Pulay + GGA : 0.182764E-01 0.163723E-01 -0.418230E+00 + Van der Waals : 0.540482E-05 -0.995022E-05 0.699494E-04 + ---------------------------------------------------------------- + Total forces( 21) : 0.836999E-03 -0.106318E-03 0.173278E-01 + atom # 22 + Hellmann-Feynman : 0.173647E-06 -0.566719E-01 -0.509212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153226E-11 0.959112E-05 0.186055E-03 + Hartree pot. SCF incomplete : 0.940309E-10 -0.576209E-07 0.282493E-06 + Pulay + GGA : -0.474781E-06 0.564205E-01 0.496183E+00 + Van der Waals : -0.208808E-07 0.156682E-05 0.147257E-04 + ---------------------------------------------------------------- + Total forces( 22) : -0.321923E-06 -0.240353E-03 -0.128283E-01 + atom # 23 + Hellmann-Feynman : 0.858406E-01 0.476197E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536946E-04 0.256601E-04 0.153464E-03 + Hartree pot. SCF incomplete : -0.207286E-07 -0.171173E-07 -0.352226E-06 + Pulay + GGA : -0.831621E-01 -0.459629E-01 -0.755984E+00 + Van der Waals : 0.345834E-05 -0.341444E-05 0.337665E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.262825E-02 0.167905E-02 0.202775E-01 + atom # 24 + Hellmann-Feynman : 0.489480E-01 -0.472853E-01 -0.504180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371945E-05 0.520150E-05 0.651162E-04 + Hartree pot. SCF incomplete : -0.264273E-07 0.113268E-07 -0.409673E-06 + Pulay + GGA : -0.466307E-01 0.458271E-01 0.482789E+00 + Van der Waals : 0.459654E-05 0.128221E-05 -0.641980E-04 + ---------------------------------------------------------------- + Total forces( 24) : 0.231812E-02 -0.145174E-02 -0.213898E-01 + atom # 25 + Hellmann-Feynman : 0.174846E-06 -0.120659E+00 0.511996E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178432E-10 0.242080E-04 -0.136179E-03 + Hartree pot. SCF incomplete : 0.595859E-10 -0.442667E-08 0.436300E-07 + Pulay + GGA : -0.347922E-06 0.117850E+00 -0.542950E-01 + Van der Waals : 0.105268E-06 0.157669E-05 0.747969E-04 + ---------------------------------------------------------------- + Total forces( 25) : -0.677309E-07 -0.278327E-02 -0.315667E-02 + atom # 26 + Hellmann-Feynman : 0.124188E+00 -0.105788E+00 -0.148484E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262601E-02 -0.236481E-02 0.218309E-02 + Hartree pot. SCF incomplete : 0.263298E-06 -0.340488E-06 0.121985E-05 + Pulay + GGA : -0.125402E+00 0.123131E+00 0.148995E+02 + Van der Waals : 0.367515E-02 -0.999909E-02 -0.822816E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.508741E-02 0.497843E-02 -0.289631E-01 + atom # 27 + Hellmann-Feynman : -0.315679E-01 0.337885E+00 0.179613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.252922E-03 0.458584E-03 0.123661E-02 + Hartree pot. SCF incomplete : 0.251811E-07 0.315322E-07 0.950567E-07 + Pulay + GGA : 0.327838E-01 -0.328312E+00 -0.161471E+00 + Van der Waals : -0.378106E-04 -0.424616E-04 0.323676E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.143103E-02 0.998905E-02 0.226152E-01 + atom # 28 + Hellmann-Feynman : 0.176142E-06 -0.470408E+00 -0.147309E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450439E-11 -0.139268E-02 -0.272709E-02 + Hartree pot. SCF incomplete : 0.159617E-10 0.263251E-07 -0.138875E-06 + Pulay + GGA : -0.503530E-06 0.461784E+00 0.147576E+01 + Van der Waals : -0.927197E-05 -0.337412E-02 -0.524319E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.959934E-05 -0.133908E-01 -0.524861E-01 + atom # 29 + Hellmann-Feynman : 0.379034E-01 0.157516E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207724E-03 -0.135134E-03 0.518297E-02 + Hartree pot. SCF incomplete : -0.275565E-06 -0.841886E-07 -0.410651E-06 + Pulay + GGA : -0.370720E-01 -0.148941E-01 -0.197600E+01 + Van der Waals : 0.380681E-04 -0.344932E-04 0.585901E-01 + ---------------------------------------------------------------- + Total forces( 29) : 0.107695E-02 0.687860E-03 0.571557E-01 + atom # 30 + Hellmann-Feynman : -0.715197E-01 0.135593E+00 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.794489E-05 -0.494933E-03 -0.158861E-02 + Hartree pot. SCF incomplete : 0.684042E-07 0.345036E-07 0.342103E-06 + Pulay + GGA : 0.687110E-01 -0.130907E+00 -0.145257E+02 + Van der Waals : -0.417498E-04 0.732624E-04 0.884867E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.284245E-02 0.426396E-02 0.242413E-01 + atom # 31 + Hellmann-Feynman : 0.101638E+00 -0.474423E-01 -0.715066E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214226E-04 0.145828E-04 0.861599E-04 + Hartree pot. SCF incomplete : -0.121859E-07 0.293366E-07 -0.367201E-06 + Pulay + GGA : -0.988391E-01 0.462255E-01 0.736091E-01 + Van der Waals : 0.469979E-06 0.713808E-05 -0.734048E-04 + ---------------------------------------------------------------- + Total forces( 31) : 0.277791E-02 -0.119499E-02 0.211485E-02 + atom # 32 + Hellmann-Feynman : 0.181958E-01 0.684059E-02 -0.250055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250307E-04 0.950835E-05 -0.144210E-02 + Hartree pot. SCF incomplete : -0.387912E-07 0.928893E-07 -0.739341E-06 + Pulay + GGA : -0.188729E-01 -0.744548E-02 0.219193E+00 + Van der Waals : 0.301443E-05 0.735869E-05 -0.342464E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.699133E-03 -0.587924E-03 -0.357298E-01 + atom # 33 + Hellmann-Feynman : 0.413172E-03 0.706363E-01 -0.728784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514455E-05 -0.116904E-04 -0.187535E-03 + Hartree pot. SCF incomplete : 0.429374E-07 0.120022E-07 -0.386701E-06 + Pulay + GGA : 0.160276E-02 -0.692040E-01 0.703672E+00 + Van der Waals : -0.918367E-06 -0.386770E-05 -0.327069E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.200991E-02 0.141680E-02 -0.256265E-01 + atom # 34 + Hellmann-Feynman : 0.888618E-01 -0.725381E-02 0.526990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124880E-04 0.154198E-04 -0.217765E-03 + Hartree pot. SCF incomplete : -0.189619E-07 0.616717E-07 -0.798845E-06 + Pulay + GGA : -0.871709E-01 0.771440E-02 -0.513665E+00 + Van der Waals : -0.110606E-05 -0.230514E-07 -0.187269E-04 + ---------------------------------------------------------------- + Total forces( 34) : 0.167724E-02 0.476046E-03 0.130878E-01 + atom # 35 + Hellmann-Feynman : 0.360863E-02 -0.197588E-01 0.417882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.686796E-05 -0.675513E-05 -0.656568E-04 + Hartree pot. SCF incomplete : -0.243626E-07 -0.398757E-07 -0.921658E-07 + Pulay + GGA : -0.552847E-02 0.183287E-01 -0.402004E+00 + Van der Waals : 0.100293E-04 0.289528E-06 0.716004E-04 + ---------------------------------------------------------------- + Total forces( 35) : -0.190296E-02 -0.143654E-02 0.158832E-01 + atom # 36 + Hellmann-Feynman : -0.519678E-01 0.832128E-01 -0.452663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.986139E-05 -0.350536E-04 0.182417E-03 + Hartree pot. SCF incomplete : -0.227496E-07 -0.155653E-07 0.197402E-06 + Pulay + GGA : 0.507481E-01 -0.814245E-01 0.439368E+00 + Van der Waals : -0.344457E-05 -0.103739E-04 0.227023E-04 + ---------------------------------------------------------------- + Total forces( 36) : -0.121329E-02 0.174287E-02 -0.130892E-01 + atom # 37 + Hellmann-Feynman : 0.866505E-01 -0.104243E+00 0.586669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481271E-04 0.376285E-04 0.209546E-03 + Hartree pot. SCF incomplete : -0.115422E-06 0.121403E-06 -0.493598E-06 + Pulay + GGA : -0.824807E-01 0.100110E+00 -0.569226E+00 + Van der Waals : -0.108137E-04 0.769821E-05 0.333363E-03 + ---------------------------------------------------------------- + Total forces( 37) : 0.411083E-02 -0.408804E-02 0.179856E-01 + atom # 38 + Hellmann-Feynman : -0.191276E-01 0.609122E-01 -0.464690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111161E-04 -0.185467E-04 0.647365E-04 + Hartree pot. SCF incomplete : 0.270281E-07 -0.324640E-07 -0.270411E-06 + Pulay + GGA : 0.163027E-01 -0.594958E-01 0.445769E+00 + Van der Waals : 0.878283E-05 -0.543671E-05 -0.756714E-04 + ---------------------------------------------------------------- + Total forces( 38) : -0.280495E-02 0.139238E-02 -0.189327E-01 + atom # 39 + Hellmann-Feynman : -0.145428E+00 0.143912E+00 0.124627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247370E-04 -0.217008E-04 -0.142832E-03 + Hartree pot. SCF incomplete : -0.803125E-07 -0.693348E-07 -0.325124E-07 + Pulay + GGA : 0.141999E+00 -0.140866E+00 -0.127048E+00 + Van der Waals : 0.192573E-05 0.983022E-05 0.728131E-04 + ---------------------------------------------------------------- + Total forces( 39) : -0.340195E-02 0.303391E-02 -0.249043E-02 + atom # 40 + Hellmann-Feynman : 0.420293E-02 -0.105328E+00 -0.141794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119797E-03 -0.777498E-03 0.534384E-02 + Hartree pot. SCF incomplete : -0.601689E-07 0.170046E-06 0.681812E-06 + Pulay + GGA : -0.494963E-02 0.999361E-01 0.142496E+02 + Van der Waals : 0.966032E-05 0.142068E-03 -0.881727E-01 + ---------------------------------------------------------------- + Total forces( 40) : -0.617298E-03 -0.602684E-02 -0.126280E-01 + atom # 41 + Hellmann-Feynman : 0.509977E-01 -0.128073E+00 0.316177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648173E-04 0.463062E-04 0.126338E-02 + Hartree pot. SCF incomplete : -0.364475E-07 -0.642427E-09 0.378745E-07 + Pulay + GGA : -0.498392E-01 0.124093E+00 -0.282835E+00 + Van der Waals : 0.344587E-05 0.166180E-04 0.339409E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.109711E-02 -0.391702E-02 0.379997E-01 + atom # 42 + Hellmann-Feynman : 0.241266E-01 -0.529419E-01 -0.210582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.725670E-03 -0.603635E-03 -0.606198E-02 + Hartree pot. SCF incomplete : 0.250276E-08 -0.423306E-07 -0.926068E-07 + Pulay + GGA : -0.248082E-01 0.555576E-01 0.211127E+01 + Van der Waals : -0.220821E-04 0.851261E-04 -0.586545E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.219767E-04 0.209722E-02 -0.592661E-01 + atom # 43 + Hellmann-Feynman : 0.324617E-01 0.251672E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311106E-05 0.219185E-03 0.518297E-02 + Hartree pot. SCF incomplete : -0.210807E-06 -0.200109E-06 -0.411101E-06 + Pulay + GGA : -0.313007E-01 -0.248807E-01 -0.197600E+01 + Van der Waals : 0.285182E-04 -0.174622E-04 0.585914E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.119241E-02 0.487962E-03 0.571564E-01 + atom # 44 + Hellmann-Feynman : 0.471235E-01 0.273014E-01 0.142814E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200202E-03 -0.156447E-03 -0.261965E-02 + Hartree pot. SCF incomplete : -0.249531E-07 -0.104870E-07 0.700285E-06 + Pulay + GGA : -0.454414E-01 -0.263304E-01 -0.143495E+02 + Van der Waals : -0.193143E-04 0.327254E-04 0.884522E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.146252E-02 0.847243E-03 0.177002E-01 + atom # 45 + Hellmann-Feynman : 0.973576E-02 0.111740E+00 -0.714907E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166263E-05 -0.253054E-04 0.861227E-04 + Hartree pot. SCF incomplete : 0.165348E-07 -0.244294E-07 -0.368437E-06 + Pulay + GGA : -0.938320E-02 -0.108720E+00 0.735933E-01 + Van der Waals : 0.625885E-05 -0.314635E-05 -0.733788E-04 + ---------------------------------------------------------------- + Total forces( 45) : 0.360496E-03 0.299168E-02 0.211502E-02 + atom # 46 + Hellmann-Feynman : -0.262355E-01 -0.151259E-01 -0.165697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251504E-05 -0.151954E-05 -0.143479E-02 + Hartree pot. SCF incomplete : -0.684821E-08 -0.397760E-08 -0.718563E-06 + Pulay + GGA : 0.239883E-01 0.137878E-01 0.139147E+00 + Van der Waals : 0.392579E-05 0.272247E-05 -0.343620E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.224579E-02 -0.133690E-02 -0.314221E-01 + atom # 47 + Hellmann-Feynman : 0.370312E-01 0.213638E-01 -0.812861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236347E-04 -0.132076E-04 -0.154721E-03 + Hartree pot. SCF incomplete : 0.115963E-07 0.653518E-08 -0.374845E-06 + Pulay + GGA : -0.350831E-01 -0.202682E-01 0.784733E+00 + Van der Waals : -0.511020E-05 -0.325151E-05 -0.321245E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.191936E-02 0.107918E-02 -0.286040E-01 + atom # 48 + Hellmann-Feynman : 0.381425E-01 0.805998E-01 0.526995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.734438E-05 -0.188214E-04 -0.217813E-03 + Hartree pot. SCF incomplete : 0.372910E-07 -0.473442E-07 -0.806078E-06 + Pulay + GGA : -0.368990E-01 -0.793609E-01 -0.513670E+00 + Van der Waals : -0.601421E-06 -0.871822E-06 -0.188374E-04 + ---------------------------------------------------------------- + Total forces( 48) : 0.125025E-02 0.121915E-02 0.130874E-01 + atom # 49 + Hellmann-Feynman : -0.416119E-01 -0.240174E-01 0.418345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178155E-04 0.992670E-05 -0.503554E-04 + Hartree pot. SCF incomplete : 0.630797E-07 0.359934E-07 0.284863E-07 + Pulay + GGA : 0.381841E-01 0.220395E-01 -0.401775E+00 + Van der Waals : -0.798136E-06 -0.582734E-06 0.594152E-04 + ---------------------------------------------------------------- + Total forces( 49) : -0.341069E-02 -0.196855E-02 0.165787E-01 + atom # 50 + Hellmann-Feynman : 0.148094E+00 0.855140E-01 -0.480133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.499584E-04 -0.286726E-04 0.185836E-03 + Hartree pot. SCF incomplete : -0.595141E-07 -0.380923E-07 0.222287E-06 + Pulay + GGA : -0.144803E+00 -0.836142E-01 0.465165E+00 + Van der Waals : -0.979420E-05 -0.568624E-05 0.292639E-04 + ---------------------------------------------------------------- + Total forces( 50) : 0.323103E-02 0.186546E-02 -0.147526E-01 + atom # 51 + Hellmann-Feynman : -0.469784E-01 0.127201E+00 0.586680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887082E-05 -0.610547E-04 0.209501E-03 + Hartree pot. SCF incomplete : 0.455232E-07 -0.162611E-06 -0.490734E-06 + Pulay + GGA : 0.454582E-01 -0.121479E+00 -0.569240E+00 + Van der Waals : 0.265316E-05 -0.136184E-04 0.334687E-03 + ---------------------------------------------------------------- + Total forces( 51) : -0.150860E-02 0.564779E-02 0.179839E-01 + atom # 52 + Hellmann-Feynman : 0.274489E-01 0.158477E-01 -0.412853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241564E-05 0.175697E-05 0.631815E-04 + Hartree pot. SCF incomplete : -0.511526E-07 -0.337232E-07 -0.199407E-06 + Pulay + GGA : -0.285289E-01 -0.164683E-01 0.394197E+00 + Van der Waals : 0.439018E-05 0.239764E-05 -0.724713E-04 + ---------------------------------------------------------------- + Total forces( 52) : -0.107329E-02 -0.616457E-03 -0.186654E-01 + atom # 53 + Hellmann-Feynman : 0.353087E-01 0.203942E-01 0.182312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108317E-04 -0.667708E-05 -0.110692E-03 + Hartree pot. SCF incomplete : 0.939912E-07 0.535437E-07 -0.253872E-06 + Pulay + GGA : -0.337295E-01 -0.194749E-01 -0.179888E+00 + Van der Waals : 0.138784E-04 0.707363E-05 0.888124E-04 + ---------------------------------------------------------------- + Total forces( 53) : 0.158231E-02 0.919814E-03 0.240200E-02 + atom # 54 + Hellmann-Feynman : -0.889925E-01 0.561557E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649029E-03 0.554059E-03 0.534285E-02 + Hartree pot. SCF incomplete : 0.119301E-06 -0.134787E-06 0.681032E-06 + Pulay + GGA : 0.839387E-01 -0.541005E-01 0.142497E+02 + Van der Waals : 0.154604E-03 -0.119117E-03 -0.881758E-01 + ---------------------------------------------------------------- + Total forces( 54) : -0.554814E-02 0.248996E-02 -0.126220E-01 + atom # 55 + Hellmann-Feynman : 0.350564E-01 0.202541E-01 0.111521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126560E-04 -0.725142E-05 0.133219E-02 + Hartree pot. SCF incomplete : 0.188323E-07 0.102794E-07 0.347643E-06 + Pulay + GGA : -0.336382E-01 -0.194049E-01 -0.891893E-01 + Van der Waals : 0.248006E-05 0.161537E-05 0.341584E-02 + ---------------------------------------------------------------- + Total forces( 55) : 0.140804E-02 0.843550E-03 0.270806E-01 + atom # 56 + Hellmann-Feynman : -0.322862E-01 -0.187928E-01 -0.166773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449874E-03 0.279455E-03 -0.595394E-02 + Hartree pot. SCF incomplete : 0.431276E-07 0.235172E-07 -0.831434E-07 + Pulay + GGA : 0.294202E-01 0.171401E-01 0.168024E+01 + Van der Waals : -0.179461E-04 0.404882E-04 -0.588152E-01 + ---------------------------------------------------------------- + Total forces( 56) : -0.243398E-02 -0.133270E-02 -0.522594E-01 + atom # 57 + Hellmann-Feynman : 0.830375E-02 -0.103336E+00 0.200714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121958E-04 0.239784E-03 0.491230E-02 + Hartree pot. SCF incomplete : 0.131887E-06 -0.966182E-07 -0.570573E-06 + Pulay + GGA : -0.726731E-02 0.988584E-01 -0.201648E+01 + Van der Waals : 0.380317E-04 -0.149462E-04 0.585299E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.106240E-02 -0.425288E-02 0.540989E-01 + atom # 58 + Hellmann-Feynman : 0.816029E-01 -0.129530E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389541E-03 0.192990E-03 -0.158849E-02 + Hartree pot. SCF incomplete : 0.630705E-07 0.405732E-07 0.344375E-06 + Pulay + GGA : -0.789516E-01 0.124756E+00 -0.145257E+02 + Van der Waals : 0.559726E-05 -0.576848E-05 0.884868E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.226743E-02 -0.458716E-02 0.242433E-01 + atom # 59 + Hellmann-Feynman : -0.105821E+00 -0.563728E-01 -0.100955E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494756E-04 0.177303E-04 0.817308E-04 + Hartree pot. SCF incomplete : -0.514952E-07 -0.457013E-08 -0.496647E-06 + Pulay + GGA : 0.104086E+00 0.555376E-01 0.127638E-01 + Van der Waals : 0.428281E-05 -0.169317E-05 -0.672996E-04 + ---------------------------------------------------------------- + Total forces( 59) : -0.168082E-02 -0.819128E-03 0.268225E-02 + atom # 60 + Hellmann-Feynman : 0.150134E-01 0.123549E-01 -0.250062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417880E-05 -0.265217E-04 -0.144214E-02 + Hartree pot. SCF incomplete : 0.617695E-07 -0.793741E-07 -0.742131E-06 + Pulay + GGA : -0.158390E-01 -0.127019E-01 0.219199E+00 + Van der Waals : 0.807237E-05 -0.380298E-06 -0.342561E-02 + ---------------------------------------------------------------- + Total forces( 60) : -0.821737E-03 -0.373960E-03 -0.357314E-01 + atom # 61 + Hellmann-Feynman : 0.613945E-01 -0.349978E-01 -0.728802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130242E-04 0.197985E-05 -0.187478E-03 + Hartree pot. SCF incomplete : 0.303540E-07 0.325890E-07 -0.389682E-06 + Pulay + GGA : -0.591210E-01 0.359837E-01 0.703689E+00 + Van der Waals : -0.403625E-05 0.963037E-06 -0.327071E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.225652E-02 0.988846E-03 -0.256275E-01 + atom # 62 + Hellmann-Feynman : -0.121393E+00 -0.110567E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520965E-04 0.104939E-04 -0.192385E-03 + Hartree pot. SCF incomplete : 0.294516E-07 -0.249064E-07 -0.835268E-06 + Pulay + GGA : 0.118294E+00 0.108059E-01 -0.483440E+00 + Van der Waals : 0.113421E-04 -0.675886E-05 -0.131329E-04 + ---------------------------------------------------------------- + Total forces( 62) : -0.303523E-02 -0.247028E-03 0.133917E-01 + atom # 63 + Hellmann-Feynman : -0.153001E-01 0.130372E-01 0.417892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203925E-05 0.876086E-05 -0.656603E-04 + Hartree pot. SCF incomplete : -0.451116E-07 -0.484029E-08 -0.919287E-07 + Pulay + GGA : 0.131025E-01 -0.139832E-01 -0.402015E+00 + Van der Waals : 0.508414E-05 0.832121E-05 0.716510E-04 + ---------------------------------------------------------------- + Total forces( 63) : -0.219468E-02 -0.928923E-03 0.158836E-01 + atom # 64 + Hellmann-Feynman : 0.460621E-01 -0.866361E-01 -0.452670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255528E-04 0.262653E-04 0.182465E-03 + Hartree pot. SCF incomplete : -0.316531E-07 -0.101701E-07 0.195018E-06 + Pulay + GGA : -0.451234E-01 0.846855E-01 0.439376E+00 + Van der Waals : -0.105140E-04 0.215407E-05 0.233551E-04 + ---------------------------------------------------------------- + Total forces( 64) : 0.902550E-03 -0.192222E-02 -0.130887E-01 + atom # 65 + Hellmann-Feynman : 0.841566E-01 0.505505E-01 0.775755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430348E-05 -0.600546E-04 0.153522E-03 + Hartree pot. SCF incomplete : -0.233717E-07 -0.771504E-08 -0.352798E-06 + Pulay + GGA : -0.814058E-01 -0.490170E-01 -0.755970E+00 + Van der Waals : -0.632282E-06 0.394028E-05 0.335874E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.274584E-02 0.147733E-02 0.202739E-01 + atom # 66 + Hellmann-Feynman : 0.432111E-01 -0.470354E-01 -0.464699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108314E-04 0.195095E-04 0.647718E-04 + Hartree pot. SCF incomplete : -0.196027E-07 0.380244E-07 -0.270324E-06 + Pulay + GGA : -0.433959E-01 0.438810E-01 0.445776E+00 + Van der Waals : -0.120877E-05 0.993768E-05 -0.755344E-04 + ---------------------------------------------------------------- + Total forces( 66) : -0.196815E-03 -0.312492E-02 -0.189340E-01 + atom # 67 + Hellmann-Feynman : 0.518963E-01 -0.197917E+00 0.124607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.614651E-05 0.315311E-04 -0.142742E-03 + Hartree pot. SCF incomplete : -0.949507E-07 -0.340985E-07 -0.282627E-07 + Pulay + GGA : -0.509784E-01 0.193436E+00 -0.127034E+00 + Van der Waals : 0.912562E-05 -0.366946E-05 0.732428E-04 + ---------------------------------------------------------------- + Total forces( 67) : 0.920782E-03 -0.445321E-02 -0.249603E-02 + atom # 68 + Hellmann-Feynman : -0.294955E-01 0.159895E+00 -0.148487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.692576E-03 0.350272E-02 0.220735E-02 + Hartree pot. SCF incomplete : -0.165618E-06 0.397314E-06 0.121838E-05 + Pulay + GGA : 0.438003E-01 -0.169520E+00 0.149000E+02 + Van der Waals : -0.685256E-02 0.796621E-02 -0.823278E-01 + ---------------------------------------------------------------- + Total forces( 68) : 0.675952E-02 0.184476E-02 -0.288480E-01 + atom # 69 + Hellmann-Feynman : -0.853890E-01 0.108158E+00 0.316187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765581E-05 -0.794325E-04 0.126325E-02 + Hartree pot. SCF incomplete : -0.191710E-07 -0.303303E-07 0.375340E-07 + Pulay + GGA : 0.824848E-01 -0.105102E+00 -0.282845E+00 + Van der Waals : 0.160604E-04 -0.591309E-05 0.340202E-02 + ---------------------------------------------------------------- + Total forces( 69) : -0.288045E-02 0.297061E-02 0.380067E-01 + atom # 70 + Hellmann-Feynman : -0.336531E-01 0.470978E-01 -0.210580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176763E-03 0.954690E-03 -0.606807E-02 + Hartree pot. SCF incomplete : -0.366189E-07 0.209310E-07 -0.898260E-07 + Pulay + GGA : 0.355733E-01 -0.489883E-01 0.211126E+01 + Van der Waals : 0.715024E-05 0.164754E-04 -0.586615E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.175054E-02 -0.919284E-03 -0.592695E-01 + atom # 71 + Hellmann-Feynman : 0.128010E+00 -0.737336E-01 0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592497E-04 -0.531712E-04 0.474534E-02 + Hartree pot. SCF incomplete : -0.150050E-07 0.428280E-08 -0.666008E-06 + Pulay + GGA : -0.125313E+00 0.721730E-01 -0.199550E+01 + Van der Waals : 0.278091E-04 -0.165182E-04 0.584965E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.278402E-02 -0.163030E-02 0.545860E-01 + atom # 72 + Hellmann-Feynman : 0.171041E-01 -0.972589E-02 0.145436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400424E-03 0.190185E-03 -0.107546E-02 + Hartree pot. SCF incomplete : -0.455299E-07 0.250023E-07 0.419616E-06 + Pulay + GGA : -0.153872E-01 0.873275E-02 -0.146007E+02 + Van der Waals : 0.154146E-05 -0.918222E-06 0.885259E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.131805E-02 -0.803845E-03 0.303684E-01 + atom # 73 + Hellmann-Feynman : 0.136273E+00 -0.787003E-01 0.230647E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438155E-04 0.255336E-04 0.584983E-04 + Hartree pot. SCF incomplete : -0.143957E-06 0.827523E-07 -0.709518E-06 + Pulay + GGA : -0.133188E+00 0.769101E-01 -0.232260E-01 + Van der Waals : -0.184410E-06 0.259757E-06 -0.592310E-04 + ---------------------------------------------------------------- + Total forces( 73) : 0.304061E-02 -0.176432E-02 -0.162735E-03 + atom # 74 + Hellmann-Feynman : 0.445633E-01 -0.297549E-01 -0.178551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112337E-04 -0.221601E-04 -0.146308E-02 + Hartree pot. SCF incomplete : 0.476368E-07 -0.118836E-06 -0.101282E-05 + Pulay + GGA : -0.415888E-01 0.278505E-01 0.149071E+00 + Van der Waals : 0.152481E-05 -0.285845E-05 -0.342219E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.298734E-02 -0.192948E-02 -0.343665E-01 + atom # 75 + Hellmann-Feynman : -0.221633E-01 0.127789E-01 -0.687781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262199E-04 -0.147303E-04 -0.208013E-03 + Hartree pot. SCF incomplete : 0.811359E-07 -0.458574E-07 -0.266646E-06 + Pulay + GGA : 0.218230E-01 -0.126118E-01 0.664694E+00 + Van der Waals : 0.514526E-05 -0.285113E-05 -0.326273E-03 + ---------------------------------------------------------------- + Total forces( 75) : -0.308918E-03 0.149467E-03 -0.236207E-01 + atom # 76 + Hellmann-Feynman : 0.387222E-01 -0.223789E-01 0.531401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298761E-04 0.169727E-04 -0.220215E-03 + Hartree pot. SCF incomplete : -0.158383E-07 0.878535E-08 -0.838032E-06 + Pulay + GGA : -0.377891E-01 0.218415E-01 -0.519022E+00 + Van der Waals : 0.805643E-05 -0.443442E-05 -0.127641E-04 + ---------------------------------------------------------------- + Total forces( 76) : 0.911253E-03 -0.524788E-03 0.121445E-01 + atom # 77 + Hellmann-Feynman : -0.229860E-01 -0.686900E-02 0.435558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516641E-06 0.130065E-04 -0.614240E-04 + Hartree pot. SCF incomplete : -0.530628E-07 0.930512E-07 -0.120091E-06 + Pulay + GGA : 0.233193E-01 0.762455E-02 -0.418238E+00 + Van der Waals : -0.628562E-05 0.949868E-05 0.700149E-04 + ---------------------------------------------------------------- + Total forces( 77) : 0.326453E-03 0.778147E-03 0.173284E-01 + atom # 78 + Hellmann-Feynman : -0.490746E-01 0.283426E-01 -0.509209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817656E-05 -0.443493E-05 0.186008E-03 + Hartree pot. SCF incomplete : -0.441506E-07 0.270565E-07 0.289947E-06 + Pulay + GGA : 0.488573E-01 -0.282166E-01 0.496179E+00 + Van der Waals : 0.124903E-05 -0.894303E-06 0.152467E-04 + ---------------------------------------------------------------- + Total forces( 78) : -0.207914E-03 0.120699E-03 -0.128285E-01 + atom # 79 + Hellmann-Feynman : 0.135114E+00 -0.779856E-01 0.632629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.822739E-04 0.471850E-04 0.194967E-03 + Hartree pot. SCF incomplete : -0.234493E-06 0.136207E-06 -0.217258E-06 + Pulay + GGA : -0.130585E+00 0.753996E-01 -0.609291E+00 + Van der Waals : 0.662955E-07 -0.102916E-05 0.324300E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.444674E-02 -0.253970E-02 0.238573E-01 + atom # 80 + Hellmann-Feynman : -0.164779E-01 0.660260E-01 -0.504174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232985E-05 -0.522041E-05 0.651648E-04 + Hartree pot. SCF incomplete : -0.102167E-07 -0.295886E-07 -0.409680E-06 + Pulay + GGA : 0.163738E-01 -0.632894E-01 0.482782E+00 + Van der Waals : 0.304442E-05 0.286386E-05 -0.638172E-04 + ---------------------------------------------------------------- + Total forces( 80) : -0.987431E-04 0.273420E-02 -0.213902E-01 + atom # 81 + Hellmann-Feynman : -0.104494E+00 0.603389E-01 0.512023E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213333E-04 -0.126555E-04 -0.136227E-03 + Hartree pot. SCF incomplete : -0.395828E-08 0.188131E-08 0.470048E-07 + Pulay + GGA : 0.102055E+00 -0.589224E-01 -0.543000E-01 + Van der Waals : -0.248479E-08 -0.411735E-06 0.745345E-04 + ---------------------------------------------------------------- + Total forces( 81) : -0.241802E-02 0.140345E-02 -0.315937E-02 + atom # 82 + Hellmann-Feynman : -0.328601E+01 0.189683E+01 -0.828172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294853E-01 -0.169744E-01 0.510394E-01 + Hartree pot. SCF incomplete : -0.201809E-06 0.115278E-06 0.562141E-06 + Pulay + GGA : 0.438136E+01 -0.252933E+01 0.696654E+01 + Van der Waals : -0.181263E-02 0.105018E-02 -0.792805E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.112302E+01 -0.648424E+00 -0.134342E+01 + atom # 83 + Hellmann-Feynman : 0.276866E+00 -0.196304E+00 0.179588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523291E-03 -0.980746E-05 0.123589E-02 + Hartree pot. SCF incomplete : 0.372442E-07 0.532798E-08 0.984986E-07 + Pulay + GGA : -0.268000E+00 0.192633E+00 -0.161448E+00 + Van der Waals : -0.577944E-04 -0.125040E-04 0.326485E-02 + ---------------------------------------------------------------- + Total forces( 83) : 0.933133E-02 -0.369329E-02 0.226408E-01 + atom # 84 + Hellmann-Feynman : -0.407251E+00 0.235018E+00 -0.147317E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119419E-02 0.701847E-03 -0.275575E-02 + Hartree pot. SCF incomplete : 0.238748E-07 -0.151408E-07 -0.138020E-06 + Pulay + GGA : 0.399719E+00 -0.230662E+00 0.147592E+01 + Van der Waals : -0.296762E-02 0.170646E-02 -0.525414E-01 + ---------------------------------------------------------------- + Total forces( 84) : -0.116942E-01 0.676437E-02 -0.525489E-01 + atom # 85 + Hellmann-Feynman : 0.106711E+00 0.617867E-01 0.190679E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195652E-03 -0.131687E-03 0.496445E-02 + Hartree pot. SCF incomplete : 0.717530E-07 0.385322E-07 -0.550379E-06 + Pulay + GGA : -0.101717E+00 -0.589056E-01 -0.191838E+01 + Van der Waals : 0.298964E-04 -0.286189E-04 0.585219E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.482860E-02 0.272074E-02 0.518998E-01 + atom # 86 + Hellmann-Feynman : 0.122334E+00 -0.147526E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396717E-03 -0.865593E-04 -0.149129E-02 + Hartree pot. SCF incomplete : -0.371836E-07 0.113620E-06 0.710479E-06 + Pulay + GGA : -0.117667E+00 0.143690E-01 -0.145172E+02 + Van der Waals : 0.467569E-05 0.259527E-04 0.885035E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.427486E-02 -0.444088E-03 0.264619E-01 + atom # 87 + Hellmann-Feynman : -0.708800E-01 -0.409184E-01 0.335559E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272800E-04 0.160509E-04 0.668048E-04 + Hartree pot. SCF incomplete : 0.372775E-07 0.243955E-07 -0.526360E-06 + Pulay + GGA : 0.699360E-01 0.403656E-01 -0.291134E-01 + Van der Waals : -0.240118E-05 -0.116927E-05 -0.714655E-04 + ---------------------------------------------------------------- + Total forces( 87) : -0.919031E-03 -0.537938E-03 0.443736E-02 + atom # 88 + Hellmann-Feynman : 0.480580E-01 -0.236986E-01 -0.178580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246610E-04 0.120667E-05 -0.146313E-02 + Hartree pot. SCF incomplete : 0.125262E-06 0.164284E-07 -0.101279E-05 + Pulay + GGA : -0.449580E-01 0.220118E-01 0.149099E+00 + Van der Waals : 0.320747E-05 -0.224007E-06 -0.342170E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.312790E-02 -0.168580E-02 -0.343667E-01 + atom # 89 + Hellmann-Feynman : 0.460239E-01 -0.369860E-01 -0.682215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287649E-05 0.177747E-04 -0.216272E-03 + Hartree pot. SCF incomplete : 0.966226E-07 0.421437E-07 -0.348796E-06 + Pulay + GGA : -0.442237E-01 0.362666E-01 0.659652E+00 + Van der Waals : 0.182009E-05 0.452772E-05 -0.325340E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.180502E-02 -0.697063E-03 -0.231047E-01 + atom # 90 + Hellmann-Feynman : -0.137387E+00 -0.793350E-01 0.517401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.326555E-04 0.186069E-04 -0.209067E-03 + Hartree pot. SCF incomplete : 0.881753E-07 0.517927E-07 -0.812362E-06 + Pulay + GGA : 0.133705E+00 0.772101E-01 -0.502451E+00 + Van der Waals : 0.948519E-05 0.551844E-05 -0.178445E-04 + ---------------------------------------------------------------- + Total forces( 90) : -0.363989E-02 -0.210074E-02 0.147224E-01 + atom # 91 + Hellmann-Feynman : -0.551092E-02 0.233454E-01 0.435551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118290E-04 -0.663555E-05 -0.614176E-04 + Hartree pot. SCF incomplete : -0.109653E-06 0.348636E-08 -0.119569E-06 + Pulay + GGA : 0.502461E-02 -0.240112E-01 -0.418231E+00 + Van der Waals : -0.115662E-04 0.727578E-06 0.699832E-04 + ---------------------------------------------------------------- + Total forces( 91) : -0.509814E-03 -0.671685E-03 0.173282E-01 + atom # 92 + Hellmann-Feynman : -0.274689E-01 -0.938182E-01 -0.478743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159299E-04 0.306717E-04 0.169089E-03 + Hartree pot. SCF incomplete : -0.420223E-07 0.587820E-07 0.114967E-06 + Pulay + GGA : 0.263656E-01 0.920756E-01 0.465790E+00 + Van der Waals : 0.254115E-05 0.368210E-05 0.189078E-04 + ---------------------------------------------------------------- + Total forces( 92) : -0.111681E-02 -0.170821E-02 -0.127647E-01 + atom # 93 + Hellmann-Feynman : -0.219276E-02 -0.124718E-02 0.827717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107397E-04 0.578745E-05 0.105383E-03 + Hartree pot. SCF incomplete : 0.115863E-07 0.563316E-08 -0.309220E-06 + Pulay + GGA : 0.306644E-02 0.177934E-02 -0.802832E+00 + Van der Waals : -0.116592E-04 -0.383948E-05 0.335767E-03 + ---------------------------------------------------------------- + Total forces( 93) : 0.872764E-03 0.534119E-03 0.253259E-01 + atom # 94 + Hellmann-Feynman : -0.654091E-01 -0.187695E-01 -0.504175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.607550E-05 0.118187E-05 0.651139E-04 + Hartree pot. SCF incomplete : 0.198965E-07 0.215334E-07 -0.407964E-06 + Pulay + GGA : 0.629882E-01 0.174925E-01 0.482784E+00 + Van der Waals : -0.107379E-05 -0.409932E-05 -0.638541E-04 + ---------------------------------------------------------------- + Total forces( 94) : -0.241582E-02 -0.127991E-02 -0.213902E-01 + atom # 95 + Hellmann-Feynman : -0.123468E-01 -0.379546E-01 0.129028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281571E-05 0.240215E-04 -0.134227E-03 + Hartree pot. SCF incomplete : 0.156695E-07 0.556759E-08 -0.606531E-07 + Pulay + GGA : 0.118225E-01 0.376729E-01 -0.131925E+00 + Van der Waals : 0.296976E-05 0.241486E-05 0.724984E-04 + ---------------------------------------------------------------- + Total forces( 95) : -0.518512E-03 -0.255305E-03 -0.295911E-02 + atom # 96 + Hellmann-Feynman : -0.952334E+00 -0.549775E+00 -0.133347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.526280E-02 -0.300960E-02 0.405788E-03 + Hartree pot. SCF incomplete : -0.149280E-06 -0.871538E-07 0.121158E-05 + Pulay + GGA : 0.920346E+00 0.531372E+00 0.134873E+02 + Van der Waals : -0.955228E-02 -0.534790E-02 -0.785610E-01 + ---------------------------------------------------------------- + Total forces( 96) : -0.468034E-01 -0.267602E-01 0.743512E-01 + atom # 97 + Hellmann-Feynman : 0.308444E+00 -0.141633E+00 0.179594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270189E-03 -0.448524E-03 0.123685E-02 + Hartree pot. SCF incomplete : 0.164172E-07 -0.349748E-07 0.961657E-07 + Pulay + GGA : -0.300795E+00 0.135854E+00 -0.161454E+00 + Van der Waals : -0.155967E-04 0.531830E-04 0.325427E-02 + ---------------------------------------------------------------- + Total forces( 97) : 0.790384E-02 -0.617410E-02 0.226307E-01 + atom # 98 + Hellmann-Feynman : -0.198650E+00 -0.544949E-01 -0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159031E-02 -0.187171E-02 -0.614499E-02 + Hartree pot. SCF incomplete : 0.662568E-08 0.801902E-07 -0.673104E-07 + Pulay + GGA : 0.187760E+00 0.516219E-01 0.189005E+01 + Van der Waals : -0.160860E-02 -0.210637E-03 -0.565729E-01 + ---------------------------------------------------------------- + Total forces( 98) : -0.140893E-01 -0.495531E-02 -0.474152E-01 + atom # 99 + Hellmann-Feynman : 0.854814E-01 0.590777E-01 0.200713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218032E-03 -0.158843E-03 0.491233E-02 + Hartree pot. SCF incomplete : 0.127739E-07 0.153088E-06 -0.574234E-06 + Pulay + GGA : -0.821243E-01 -0.559463E-01 -0.201648E+01 + Van der Waals : 0.324342E-04 -0.286289E-04 0.585289E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.317149E-02 0.294403E-02 0.540986E-01 + atom # 100 + Hellmann-Feynman : 0.483126E-01 0.113474E+00 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237883E-03 -0.361318E-03 -0.149129E-02 + Hartree pot. SCF incomplete : 0.793944E-07 -0.914596E-07 0.715489E-06 + Pulay + GGA : -0.463106E-01 -0.109239E+00 -0.145172E+02 + Van der Waals : -0.135470E-04 0.565195E-04 0.885034E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.175059E-02 0.392987E-02 0.264612E-01 + atom # 101 + Hellmann-Feynman : 0.101717E+00 -0.634655E-01 -0.100964E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398331E-04 0.343989E-04 0.817515E-04 + Hartree pot. SCF incomplete : 0.319100E-07 -0.430136E-07 -0.494241E-06 + Pulay + GGA : -0.100134E+00 0.623684E-01 0.127657E-01 + Van der Waals : -0.743937E-06 0.471581E-05 -0.673741E-04 + ---------------------------------------------------------------- + Total forces( 101) : 0.154193E-02 -0.105801E-02 0.268318E-02 + atom # 102 + Hellmann-Feynman : 0.348590E-02 0.534682E-01 -0.178590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134465E-04 0.206989E-04 -0.146310E-02 + Hartree pot. SCF incomplete : 0.777005E-07 0.957596E-07 -0.101199E-05 + Pulay + GGA : -0.336038E-02 -0.500038E-01 0.149110E+00 + Van der Waals : 0.198651E-05 0.260641E-05 -0.342159E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.141027E-03 0.348776E-02 -0.343666E-01 + atom # 103 + Hellmann-Feynman : -0.900205E-02 0.583056E-01 -0.682218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165038E-04 -0.577602E-05 -0.216307E-03 + Hartree pot. SCF incomplete : 0.849625E-07 0.621893E-07 -0.347766E-06 + Pulay + GGA : 0.930408E-02 -0.564304E-01 0.659656E+00 + Van der Waals : 0.465618E-05 -0.289335E-06 -0.324982E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.323270E-03 0.186917E-02 -0.231038E-01 + atom # 104 + Hellmann-Feynman : 0.702600E-01 -0.996064E-01 0.497035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353153E-04 0.395261E-04 -0.192358E-03 + Hartree pot. SCF incomplete : 0.672205E-08 0.396225E-07 -0.834583E-06 + Pulay + GGA : -0.684926E-01 0.970502E-01 -0.483437E+00 + Van der Waals : 0.168228E-06 0.131901E-04 -0.126281E-04 + ---------------------------------------------------------------- + Total forces( 104) : 0.173222E-02 -0.250337E-02 0.133922E-01 + atom # 105 + Hellmann-Feynman : 0.174564E-01 -0.164610E-01 0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112990E-04 -0.760268E-05 -0.614185E-04 + Hartree pot. SCF incomplete : -0.572598E-07 -0.927462E-07 -0.119273E-06 + Pulay + GGA : -0.182768E-01 0.163723E-01 -0.418231E+00 + Van der Waals : -0.548390E-05 -0.998743E-05 0.699512E-04 + ---------------------------------------------------------------- + Total forces( 105) : -0.837189E-03 -0.106419E-03 0.173277E-01 + atom # 106 + Hellmann-Feynman : -0.949840E-01 0.231031E-01 -0.478711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184420E-04 -0.288590E-04 0.169029E-03 + Hartree pot. SCF incomplete : 0.291045E-07 -0.705222E-07 0.110260E-06 + Pulay + GGA : 0.929232E-01 -0.231876E-01 0.465761E+00 + Van der Waals : 0.442368E-05 0.625604E-06 0.186781E-04 + ---------------------------------------------------------------- + Total forces( 106) : -0.203794E-02 -0.112817E-03 -0.127627E-01 + atom # 107 + Hellmann-Feynman : -0.858402E-01 0.476197E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.536946E-04 0.256601E-04 0.153464E-03 + Hartree pot. SCF incomplete : 0.206842E-07 -0.170929E-07 -0.352242E-06 + Pulay + GGA : 0.831614E-01 -0.459629E-01 -0.755984E+00 + Van der Waals : -0.297138E-05 -0.309483E-05 0.338446E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.262804E-02 0.167934E-02 0.202782E-01 + atom # 108 + Hellmann-Feynman : -0.489478E-01 -0.472853E-01 -0.504180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371942E-05 0.520152E-05 0.651162E-04 + Hartree pot. SCF incomplete : 0.265437E-07 0.111278E-07 -0.409470E-06 + Pulay + GGA : 0.466304E-01 0.458271E-01 0.482789E+00 + Van der Waals : -0.454344E-05 0.126818E-05 -0.642037E-04 + ---------------------------------------------------------------- + Total forces( 108) : -0.231814E-02 -0.145175E-02 -0.213898E-01 + atom # 109 + Hellmann-Feynman : -0.390457E-01 0.828716E-02 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225723E-04 -0.101874E-04 -0.134166E-03 + Hartree pot. SCF incomplete : 0.108046E-07 0.664010E-08 -0.625833E-07 + Pulay + GGA : 0.385324E-01 -0.858823E-02 -0.131926E+00 + Van der Waals : 0.362695E-05 0.189131E-05 0.736326E-04 + ---------------------------------------------------------------- + Total forces( 109) : -0.487101E-03 -0.309360E-03 -0.295734E-02 + atom # 110 + Hellmann-Feynman : -0.124187E+00 -0.105788E+00 -0.148484E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262601E-02 -0.236481E-02 0.218309E-02 + Hartree pot. SCF incomplete : -0.263166E-06 -0.340370E-06 0.121984E-05 + Pulay + GGA : 0.125401E+00 0.123131E+00 0.148995E+02 + Van der Waals : -0.350550E-02 -0.101720E-01 -0.821873E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.491811E-02 0.480549E-02 -0.288688E-01 + atom # 111 + Hellmann-Feynman : 0.315682E-01 0.337885E+00 0.179613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.252922E-03 0.458584E-03 0.123661E-02 + Hartree pot. SCF incomplete : -0.252499E-07 0.316298E-07 0.951434E-07 + Pulay + GGA : -0.327842E-01 -0.328312E+00 -0.161471E+00 + Van der Waals : 0.383463E-04 -0.409309E-04 0.324071E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.143063E-02 0.999059E-02 0.226191E-01 + atom # 112 + Hellmann-Feynman : -0.146335E+00 -0.145062E+00 -0.187471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243433E-02 -0.416020E-03 -0.617431E-02 + Hartree pot. SCF incomplete : 0.757793E-07 -0.422849E-07 -0.672555E-07 + Pulay + GGA : 0.138399E+00 0.137076E+00 0.189004E+01 + Van der Waals : -0.102295E-02 -0.122083E-02 -0.565331E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.113929E-01 -0.962360E-02 -0.473697E-01 + atom # 113 + Hellmann-Feynman : 0.338736E-06 0.161223E+00 0.186803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702992E-11 -0.348276E-03 0.533370E-02 + Hartree pot. SCF incomplete : 0.163276E-10 0.317728E-07 -0.350263E-06 + Pulay + GGA : -0.108373E-05 -0.154962E+00 -0.187951E+01 + Van der Waals : 0.388960E-04 -0.522192E-04 0.585703E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.381511E-04 0.586104E-02 0.524166E-01 + atom # 114 + Hellmann-Feynman : 0.715203E-01 0.135593E+00 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.794490E-05 -0.494933E-03 -0.158861E-02 + Hartree pot. SCF incomplete : -0.681099E-07 0.345854E-07 0.342085E-06 + Pulay + GGA : -0.687122E-01 -0.130907E+00 -0.145257E+02 + Van der Waals : -0.371975E-04 0.730127E-04 0.884857E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.276291E-02 0.426380E-02 0.242403E-01 + atom # 115 + Hellmann-Feynman : 0.350755E-06 0.486498E-01 -0.428046E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765422E-11 -0.301487E-04 0.957025E-04 + Hartree pot. SCF incomplete : -0.703767E-10 -0.923868E-07 -0.429496E-06 + Pulay + GGA : -0.130364E-05 -0.469492E-01 0.445942E-01 + Van der Waals : -0.106967E-06 0.922670E-06 -0.700472E-04 + ---------------------------------------------------------------- + Total forces( 115) : -0.105991E-05 0.167132E-02 0.181489E-02 + atom # 116 + Hellmann-Feynman : 0.277754E-06 0.670709E-01 -0.267219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183421E-11 0.949351E-05 -0.146400E-02 + Hartree pot. SCF incomplete : -0.791932E-10 0.219579E-06 -0.761562E-06 + Pulay + GGA : -0.836366E-06 -0.650742E-01 0.234991E+00 + Van der Waals : -0.194895E-06 0.940071E-05 -0.341760E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.753584E-06 0.201575E-02 -0.371102E-01 + atom # 117 + Hellmann-Feynman : -0.412560E-03 0.706363E-01 -0.728784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514453E-05 -0.116904E-04 -0.187535E-03 + Hartree pot. SCF incomplete : -0.429249E-07 0.120224E-07 -0.386721E-06 + Pulay + GGA : -0.160400E-02 -0.692039E-01 0.703672E+00 + Van der Waals : 0.621008E-06 -0.384992E-05 -0.327012E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.201083E-02 0.141688E-02 -0.256265E-01 + atom # 118 + Hellmann-Feynman : 0.348607E-06 0.952016E-01 0.561261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271241E-11 -0.529803E-04 -0.208765E-03 + Hartree pot. SCF incomplete : -0.182879E-10 -0.140269E-06 -0.971695E-06 + Pulay + GGA : -0.172533E-05 -0.938424E-01 -0.548335E+00 + Van der Waals : 0.237705E-07 -0.127474E-05 -0.113011E-04 + ---------------------------------------------------------------- + Total forces( 118) : -0.135298E-05 0.130478E-02 0.127042E-01 + atom # 119 + Hellmann-Feynman : 0.274174E-06 -0.400980E-01 0.423398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779171E-11 0.295015E-05 -0.678807E-04 + Hartree pot. SCF incomplete : -0.272953E-11 -0.942348E-07 -0.582497E-08 + Pulay + GGA : -0.881806E-06 0.386333E-01 -0.404838E+00 + Van der Waals : -0.387174E-07 -0.268425E-05 0.654789E-04 + ---------------------------------------------------------------- + Total forces( 119) : -0.646360E-06 -0.146449E-02 0.185578E-01 + atom # 120 + Hellmann-Feynman : 0.519684E-01 0.832128E-01 -0.452663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.986138E-05 -0.350536E-04 0.182417E-03 + Hartree pot. SCF incomplete : 0.225884E-07 -0.155570E-07 0.197382E-06 + Pulay + GGA : -0.507493E-01 -0.814244E-01 0.439368E+00 + Van der Waals : 0.341650E-05 -0.103497E-04 0.227127E-04 + ---------------------------------------------------------------- + Total forces( 120) : 0.121266E-02 0.174299E-02 -0.130891E-01 + atom # 121 + Hellmann-Feynman : 0.354407E-06 -0.483781E-01 0.685100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177836E-11 0.268340E-05 0.198488E-03 + Hartree pot. SCF incomplete : -0.541340E-10 -0.730017E-07 -0.477061E-06 + Pulay + GGA : -0.956802E-06 0.470142E-01 -0.669896E+00 + Van der Waals : 0.569180E-06 0.133928E-04 0.326601E-03 + ---------------------------------------------------------------- + Total forces( 121) : -0.332673E-07 -0.134795E-02 0.157294E-01 + atom # 122 + Hellmann-Feynman : 0.277911E-06 0.383805E-01 -0.470869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.947598E-11 -0.110620E-05 0.422169E-04 + Hartree pot. SCF incomplete : -0.122600E-09 0.526267E-07 -0.249390E-06 + Pulay + GGA : -0.480481E-06 -0.379049E-01 0.451294E+00 + Van der Waals : 0.348984E-07 -0.751144E-05 -0.716093E-04 + ---------------------------------------------------------------- + Total forces( 122) : -0.167804E-06 0.467078E-03 -0.196050E-01 + atom # 123 + Hellmann-Feynman : 0.145429E+00 0.143912E+00 0.124627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247370E-04 -0.217008E-04 -0.142832E-03 + Hartree pot. SCF incomplete : 0.805326E-07 -0.690977E-07 -0.323384E-07 + Pulay + GGA : -0.142001E+00 -0.140866E+00 -0.127048E+00 + Van der Waals : -0.157145E-05 0.987551E-05 0.729660E-04 + ---------------------------------------------------------------- + Total forces( 123) : 0.340170E-02 0.303404E-02 -0.249030E-02 + atom # 124 + Hellmann-Feynman : 0.358692E-06 0.308246E-01 -0.141745E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.502895E-11 -0.506786E-03 0.504963E-02 + Hartree pot. SCF incomplete : -0.381311E-10 0.810747E-07 0.838519E-06 + Pulay + GGA : -0.724116E-06 -0.282187E-01 0.142435E+02 + Van der Waals : 0.513644E-04 -0.191070E-03 -0.879833E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.509990E-04 0.190814E-02 -0.139226E-01 + atom # 125 + Hellmann-Feynman : 0.279627E-06 0.567924E-01 0.373578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176525E-12 -0.725483E-04 0.146302E-02 + Hartree pot. SCF incomplete : -0.236296E-09 -0.144050E-07 0.209079E-06 + Pulay + GGA : -0.140082E-05 -0.528076E-01 -0.346673E+00 + Van der Waals : 0.199553E-05 0.429089E-04 0.333822E-02 + ---------------------------------------------------------------- + Total forces( 125) : 0.874108E-06 0.395506E-02 0.317065E-01 + atom # 126 + Hellmann-Feynman : -0.241260E-01 -0.529418E-01 -0.210582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725670E-03 -0.603635E-03 -0.606198E-02 + Hartree pot. SCF incomplete : -0.233514E-08 -0.423335E-07 -0.925974E-07 + Pulay + GGA : 0.248070E-01 0.555577E-01 0.211127E+01 + Van der Waals : -0.432438E-04 0.830206E-04 -0.586446E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.879088E-04 0.209519E-02 -0.592562E-01 + atom # 127 + Hellmann-Feynman : -0.531384E-01 -0.305302E-01 0.192835E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.310716E-04 -0.366940E-04 0.542059E-02 + Hartree pot. SCF incomplete : 0.116213E-06 0.693910E-07 -0.329895E-06 + Pulay + GGA : 0.524838E-01 0.301489E-01 -0.193627E+01 + Van der Waals : 0.186156E-04 -0.344225E-04 0.586158E-01 + ---------------------------------------------------------------- + Total forces( 127) : -0.666960E-03 -0.452330E-03 0.561114E-01 + atom # 128 + Hellmann-Feynman : -0.513714E-06 0.211264E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239537E-10 -0.132442E-03 -0.299716E-02 + Hartree pot. SCF incomplete : -0.126487E-09 0.260843E-06 0.705381E-06 + Pulay + GGA : 0.980939E-06 -0.205095E+00 -0.142354E+02 + Van der Waals : -0.402720E-04 0.445545E-04 0.884379E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.398049E-04 0.608074E-02 0.153086E-01 + atom # 129 + Hellmann-Feynman : -0.190040E+00 -0.109715E+00 -0.617957E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.561237E-04 0.326863E-04 0.771789E-04 + Hartree pot. SCF incomplete : 0.114924E-06 0.661167E-07 -0.596355E-06 + Pulay + GGA : 0.185222E+00 0.106925E+00 0.627023E-01 + Van der Waals : 0.444253E-05 0.253134E-05 -0.621802E-04 + ---------------------------------------------------------------- + Total forces( 129) : -0.475732E-02 -0.275479E-02 0.921016E-03 + atom # 130 + Hellmann-Feynman : 0.480117E-01 0.104526E-01 -0.131754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.788463E-05 -0.548363E-05 -0.147427E-02 + Hartree pot. SCF incomplete : -0.457198E-08 -0.208948E-07 -0.616159E-06 + Pulay + GGA : -0.453769E-01 -0.994690E-02 0.105772E+00 + Van der Waals : 0.217615E-07 -0.415450E-06 -0.343008E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.264262E-02 0.499823E-03 -0.308870E-01 + atom # 131 + Hellmann-Feynman : -0.508931E-06 -0.851941E-01 -0.763430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101657E-10 0.358824E-04 -0.181133E-03 + Hartree pot. SCF incomplete : -0.395634E-10 0.163944E-06 -0.466079E-06 + Pulay + GGA : 0.973435E-06 0.832508E-01 0.738297E+00 + Van der Waals : -0.152278E-06 -0.530989E-05 -0.324820E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.312197E-06 -0.191255E-02 -0.256401E-01 + atom # 132 + Hellmann-Feynman : -0.767221E-01 -0.442836E-01 0.531345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136295E-04 0.759433E-05 -0.224478E-03 + Hartree pot. SCF incomplete : -0.107570E-06 -0.657649E-07 -0.873701E-06 + Pulay + GGA : 0.747847E-01 0.431666E-01 -0.518951E+00 + Van der Waals : 0.328976E-05 0.195936E-05 -0.415185E-05 + ---------------------------------------------------------------- + Total forces( 132) : -0.192058E-02 -0.110745E-02 0.121643E-01 + atom # 133 + Hellmann-Feynman : 0.870469E-02 0.133025E-01 0.443163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.304941E-05 -0.633090E-05 -0.591334E-04 + Hartree pot. SCF incomplete : -0.592715E-07 0.560803E-07 -0.408481E-07 + Pulay + GGA : -0.775338E-02 -0.125138E-01 -0.424874E+00 + Van der Waals : 0.917380E-06 -0.147395E-05 0.548535E-04 + ---------------------------------------------------------------- + Total forces( 133) : 0.955218E-03 0.780981E-03 0.182844E-01 + atom # 134 + Hellmann-Feynman : -0.498799E-06 -0.159526E+00 -0.452181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641608E-11 0.777280E-04 0.183615E-03 + Hartree pot. SCF incomplete : -0.693118E-10 0.284467E-07 0.484634E-06 + Pulay + GGA : 0.978962E-06 0.155364E+00 0.441293E+00 + Van der Waals : -0.965141E-08 -0.777589E-05 0.275367E-04 + ---------------------------------------------------------------- + Total forces( 134) : 0.470436E-06 -0.409227E-02 -0.106760E-01 + atom # 135 + Hellmann-Feynman : -0.244789E-01 -0.140958E-01 0.676486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487601E-04 -0.284872E-04 0.193749E-03 + Hartree pot. SCF incomplete : -0.514572E-08 0.158062E-09 -0.279363E-06 + Pulay + GGA : 0.250857E-01 0.144733E-01 -0.649781E+00 + Van der Waals : 0.580109E-05 0.411832E-05 0.316250E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.563763E-03 0.353083E-03 0.272143E-01 + atom # 136 + Hellmann-Feynman : -0.498006E-01 0.463294E-01 -0.498210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315993E-04 0.615506E-05 0.711373E-04 + Hartree pot. SCF incomplete : 0.596763E-07 -0.399632E-07 -0.393592E-06 + Pulay + GGA : 0.493272E-01 -0.456837E-01 0.477831E+00 + Van der Waals : 0.678977E-05 0.100897E-05 -0.661838E-04 + ---------------------------------------------------------------- + Total forces( 136) : -0.434896E-03 0.652818E-03 -0.203740E-01 + atom # 137 + Hellmann-Feynman : -0.493114E-06 -0.215549E+00 0.182996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703080E-11 0.965785E-04 -0.163696E-03 + Hartree pot. SCF incomplete : -0.108342E-09 0.128624E-06 -0.128653E-06 + Pulay + GGA : 0.947371E-06 0.211690E+00 -0.180282E+00 + Van der Waals : 0.226528E-06 0.185636E-04 0.832778E-04 + ---------------------------------------------------------------- + Total forces( 137) : 0.680670E-06 -0.374374E-02 0.263354E-02 + atom # 138 + Hellmann-Feynman : 0.449111E-01 0.258253E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211438E-03 0.165884E-03 0.560988E-02 + Hartree pot. SCF incomplete : 0.119530E-06 0.707328E-07 0.724186E-06 + Pulay + GGA : -0.432813E-01 -0.248764E-01 0.144304E+02 + Van der Waals : 0.776690E-04 0.745197E-05 -0.882916E-01 + ---------------------------------------------------------------- + Total forces( 138) : 0.191903E-02 0.112229E-02 -0.194874E-01 + atom # 139 + Hellmann-Feynman : 0.389686E-01 -0.119516E+00 0.219022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801648E-05 -0.525789E-04 0.141918E-02 + Hartree pot. SCF incomplete : -0.722444E-07 -0.631415E-07 0.219222E-06 + Pulay + GGA : -0.366151E-01 0.114577E+00 -0.190187E+00 + Van der Waals : -0.628636E-05 0.304988E-05 0.343424E-02 + ---------------------------------------------------------------- + Total forces( 139) : 0.235515E-02 -0.498919E-02 0.336879E-01 + atom # 140 + Hellmann-Feynman : -0.491983E-06 -0.787866E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183683E-10 -0.580623E-04 -0.557897E-02 + Hartree pot. SCF incomplete : 0.148310E-09 -0.328367E-07 -0.104383E-06 + Pulay + GGA : 0.962242E-06 0.763694E-01 0.187725E+01 + Van der Waals : -0.353157E-04 0.797270E-04 -0.587931E-01 + ---------------------------------------------------------------- + Total forces( 140) : -0.348454E-04 -0.239557E-02 -0.591148E-01 + atom # 141 + Hellmann-Feynman : 0.139510E+00 -0.803640E-01 0.186805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285418E-03 0.145874E-03 0.533354E-02 + Hartree pot. SCF incomplete : 0.309746E-07 -0.209070E-07 -0.350423E-06 + Pulay + GGA : -0.134085E+00 0.772301E-01 -0.187954E+01 + Van der Waals : 0.136557E-04 -0.835641E-05 0.585696E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.515318E-02 -0.299639E-02 0.524178E-01 + atom # 142 + Hellmann-Feynman : 0.182868E+00 -0.105428E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.794418E-04 0.484182E-05 -0.299727E-02 + Hartree pot. SCF incomplete : 0.222029E-06 -0.129345E-06 0.708740E-06 + Pulay + GGA : -0.177528E+00 0.102343E+00 -0.142353E+02 + Van der Waals : -0.199728E-04 0.111951E-04 0.884381E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.524142E-02 -0.306940E-02 0.153049E-01 + atom # 143 + Hellmann-Feynman : 0.421582E-01 -0.243458E-01 -0.428100E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264045E-04 0.155673E-04 0.957046E-04 + Hartree pot. SCF incomplete : -0.812914E-07 0.490072E-07 -0.432310E-06 + Pulay + GGA : -0.406782E-01 0.234826E-01 0.446003E-01 + Van der Waals : 0.935310E-06 -0.122738E-07 -0.703084E-04 + ---------------------------------------------------------------- + Total forces( 143) : 0.145441E-02 -0.847599E-03 0.181532E-02 + atom # 144 + Hellmann-Feynman : 0.330509E-01 0.363799E-01 -0.131761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.742732E-06 0.951849E-05 -0.147429E-02 + Hartree pot. SCF incomplete : -0.215261E-07 0.617582E-08 -0.616752E-06 + Pulay + GGA : -0.312587E-01 -0.344140E-01 0.105778E+00 + Van der Waals : -0.740022E-06 -0.280651E-07 -0.343104E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.179074E-02 0.197534E-02 -0.308883E-01 + atom # 145 + Hellmann-Feynman : -0.737527E-01 0.425816E-01 -0.763434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307880E-04 -0.173269E-04 -0.181114E-03 + Hartree pot. SCF incomplete : 0.140943E-06 -0.803927E-07 -0.467743E-06 + Pulay + GGA : 0.720960E-01 -0.416542E-01 0.738301E+00 + Van der Waals : -0.445143E-05 0.230915E-05 -0.324760E-03 + ---------------------------------------------------------------- + Total forces( 145) : -0.163024E-02 0.912300E-03 -0.256393E-01 + atom # 146 + Hellmann-Feynman : 0.824474E-01 -0.476186E-01 0.561271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456887E-04 0.260680E-04 -0.208724E-03 + Hartree pot. SCF incomplete : -0.128440E-06 0.746104E-07 -0.976949E-06 + Pulay + GGA : -0.812724E-01 0.469412E-01 -0.548345E+00 + Van der Waals : -0.108011E-05 0.532170E-06 -0.122745E-04 + ---------------------------------------------------------------- + Total forces( 146) : 0.112812E-02 -0.650684E-03 0.127038E-01 + atom # 147 + Hellmann-Feynman : 0.158621E-01 0.900886E-03 0.443164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363731E-05 0.530293E-05 -0.591585E-04 + Hartree pot. SCF incomplete : 0.183462E-07 -0.836876E-07 -0.445003E-07 + Pulay + GGA : -0.147036E-01 -0.470535E-03 -0.424875E+00 + Van der Waals : -0.427887E-06 0.952721E-06 0.550696E-04 + ---------------------------------------------------------------- + Total forces( 147) : 0.115447E-02 0.436523E-03 0.182847E-01 + atom # 148 + Hellmann-Feynman : -0.138134E+00 0.797566E-01 -0.452171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672455E-04 -0.386285E-04 0.183573E-03 + Hartree pot. SCF incomplete : 0.268971E-07 -0.171672E-07 0.484284E-06 + Pulay + GGA : 0.134531E+00 -0.776763E-01 0.441283E+00 + Van der Waals : -0.698097E-05 0.409625E-05 0.277137E-04 + ---------------------------------------------------------------- + Total forces( 148) : -0.354347E-02 0.204577E-02 -0.106760E-01 + atom # 149 + Hellmann-Feynman : -0.419141E-01 0.242178E-01 0.685118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269469E-05 -0.202814E-05 0.198433E-03 + Hartree pot. SCF incomplete : -0.607940E-07 0.379050E-07 -0.480466E-06 + Pulay + GGA : 0.407091E-01 -0.234935E-01 -0.669917E+00 + Van der Waals : 0.132752E-04 -0.820980E-05 0.327690E-03 + ---------------------------------------------------------------- + Total forces( 149) : -0.118909E-02 0.714088E-03 0.157274E-01 + atom # 150 + Hellmann-Feynman : 0.152322E-01 -0.663075E-01 -0.498214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207541E-04 0.248588E-04 0.711459E-04 + Hartree pot. SCF incomplete : 0.285119E-08 0.608989E-07 -0.387531E-06 + Pulay + GGA : -0.149112E-01 0.655762E-01 0.477836E+00 + Van der Waals : 0.470643E-05 0.453489E-05 -0.666571E-04 + ---------------------------------------------------------------- + Total forces( 150) : 0.346524E-03 -0.701919E-03 -0.203736E-01 + atom # 151 + Hellmann-Feynman : -0.186652E+00 0.107776E+00 0.182993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839995E-04 -0.489142E-04 -0.163680E-03 + Hartree pot. SCF incomplete : 0.111258E-06 -0.584115E-07 -0.117525E-06 + Pulay + GGA : 0.183305E+00 -0.105835E+00 -0.180282E+00 + Van der Waals : 0.167885E-04 -0.939196E-05 0.840997E-04 + ---------------------------------------------------------------- + Total forces( 151) : -0.324592E-02 0.188346E-02 0.263127E-02 + atom # 152 + Hellmann-Feynman : 0.268195E-01 -0.155671E-01 -0.141743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471927E-03 0.318286E-03 0.503435E-02 + Hartree pot. SCF incomplete : 0.710658E-07 -0.430210E-07 0.835546E-06 + Pulay + GGA : -0.245655E-01 0.142627E-01 0.142433E+02 + Van der Waals : -0.973208E-04 0.527515E-04 -0.879999E-01 + ---------------------------------------------------------------- + Total forces( 152) : 0.168479E-02 -0.933349E-03 -0.139401E-01 + atom # 153 + Hellmann-Feynman : -0.840096E-01 0.934783E-01 0.219014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413435E-04 0.333816E-04 0.141941E-02 + Hartree pot. SCF incomplete : -0.906620E-07 -0.315505E-07 0.216478E-06 + Pulay + GGA : 0.808720E-01 -0.889088E-01 -0.190180E+00 + Van der Waals : -0.280960E-05 -0.630744E-05 0.343557E-02 + ---------------------------------------------------------------- + Total forces( 153) : -0.318178E-02 0.459656E-02 0.336893E-01 + atom # 154 + Hellmann-Feynman : -0.680951E-01 0.391453E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643380E-04 0.565801E-04 -0.557901E-02 + Hartree pot. SCF incomplete : -0.262312E-07 0.124428E-07 -0.102035E-06 + Pulay + GGA : 0.659988E-01 -0.379339E-01 0.187726E+01 + Van der Waals : 0.622121E-05 -0.553865E-05 -0.587915E-01 + ---------------------------------------------------------------- + Total forces( 154) : -0.215445E-02 0.126241E-02 -0.591129E-01 + atom # 155 + Hellmann-Feynman : 0.938047E-01 0.447220E-01 0.200710E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230263E-03 -0.137741E-03 0.491245E-02 + Hartree pot. SCF incomplete : 0.144354E-06 -0.728596E-07 -0.571574E-06 + Pulay + GGA : -0.894108E-01 -0.433856E-01 -0.201644E+01 + Van der Waals : 0.315288E-04 -0.263470E-04 0.585290E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.419537E-02 0.117219E-02 0.540975E-01 + atom # 156 + Hellmann-Feynman : 0.153093E+00 -0.568239E-02 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397421E-03 0.179203E-03 -0.158876E-02 + Hartree pot. SCF incomplete : -0.550968E-08 -0.785116E-07 0.344777E-06 + Pulay + GGA : -0.147634E+00 0.577189E-02 -0.145257E+02 + Van der Waals : 0.756998E-05 -0.206321E-05 0.884866E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.506879E-02 0.266566E-03 0.242405E-01 + atom # 157 + Hellmann-Feynman : -0.408733E-02 0.119822E+00 -0.100894E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961621E-05 -0.511696E-04 0.817162E-04 + Hartree pot. SCF incomplete : -0.203012E-07 0.487119E-07 -0.496520E-06 + Pulay + GGA : 0.393580E-02 -0.117915E+00 0.127583E-01 + Van der Waals : 0.419069E-05 -0.263379E-05 -0.675461E-04 + ---------------------------------------------------------------- + Total forces( 157) : -0.137747E-03 0.185300E-02 0.268255E-02 + atom # 158 + Hellmann-Feynman : 0.580824E-01 -0.335186E-01 -0.267218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823188E-05 -0.479345E-05 -0.146396E-02 + Hartree pot. SCF incomplete : 0.192070E-06 -0.111710E-06 -0.761785E-06 + Pulay + GGA : -0.563170E-01 0.324575E-01 0.234991E+00 + Van der Waals : 0.696735E-05 -0.443949E-05 -0.341853E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.178084E-02 -0.107046E-02 -0.371110E-01 + atom # 159 + Hellmann-Feynman : 0.609969E-01 -0.356922E-01 -0.728795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.789231E-05 0.109244E-04 -0.187572E-03 + Hartree pot. SCF incomplete : -0.113485E-07 -0.421433E-07 -0.388290E-06 + Pulay + GGA : -0.607390E-01 0.331872E-01 0.703683E+00 + Van der Waals : -0.291681E-05 0.314859E-05 -0.326679E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.247001E-03 -0.249094E-02 -0.256263E-01 + atom # 160 + Hellmann-Feynman : -0.511203E-01 0.110667E+00 0.497033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167846E-04 -0.506769E-04 -0.192401E-03 + Hartree pot. SCF incomplete : 0.397947E-07 -0.127303E-07 -0.838797E-06 + Pulay + GGA : 0.497892E-01 -0.107854E+00 -0.483436E+00 + Van der Waals : 0.116893E-04 -0.633620E-05 -0.128638E-04 + ---------------------------------------------------------------- + Total forces( 160) : -0.130263E-02 0.275551E-02 0.133916E-01 + atom # 161 + Hellmann-Feynman : -0.347427E-01 0.200781E-01 0.423406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293123E-05 -0.199306E-05 -0.679071E-04 + Hartree pot. SCF incomplete : -0.756633E-07 0.427432E-07 -0.403475E-08 + Pulay + GGA : 0.334727E-01 -0.193443E-01 -0.404846E+00 + Van der Waals : -0.261675E-05 0.150671E-05 0.653656E-04 + ---------------------------------------------------------------- + Total forces( 161) : -0.126976E-02 0.733437E-03 0.185582E-01 + atom # 162 + Hellmann-Feynman : 0.980388E-01 0.344204E-02 -0.452677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354076E-04 0.925643E-05 0.182451E-03 + Hartree pot. SCF incomplete : -0.567243E-08 0.329745E-07 0.196282E-06 + Pulay + GGA : -0.958806E-01 -0.327889E-02 0.439383E+00 + Van der Waals : -0.704479E-05 0.763760E-05 0.233260E-04 + ---------------------------------------------------------------- + Total forces( 162) : 0.211576E-02 0.180070E-03 -0.130881E-01 + atom # 163 + Hellmann-Feynman : -0.168493E-02 -0.981282E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493823E-04 0.330047E-04 0.153498E-03 + Hartree pot. SCF incomplete : -0.455815E-08 0.249446E-07 -0.352664E-06 + Pulay + GGA : 0.175721E-02 0.950228E-01 -0.755985E+00 + Van der Waals : -0.299156E-05 -0.204395E-05 0.334503E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.118673E-03 -0.307443E-02 0.202732E-01 + atom # 164 + Hellmann-Feynman : 0.332352E-01 -0.191825E-01 -0.470870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129199E-05 0.109804E-05 0.422188E-04 + Hartree pot. SCF incomplete : 0.376968E-07 -0.218704E-07 -0.250463E-06 + Pulay + GGA : -0.328243E-01 0.189466E-01 0.451291E+00 + Van der Waals : -0.684127E-05 0.410931E-05 -0.723651E-04 + ---------------------------------------------------------------- + Total forces( 164) : 0.402893E-03 -0.230721E-03 -0.196095E-01 + atom # 165 + Hellmann-Feynman : 0.197340E+00 0.540310E-01 0.124612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308937E-04 -0.111703E-04 -0.142803E-03 + Hartree pot. SCF incomplete : -0.169709E-07 0.100997E-06 -0.280613E-07 + Pulay + GGA : -0.192993E+00 -0.525720E-01 -0.127038E+00 + Van der Waals : 0.817381E-05 -0.659100E-05 0.727191E-04 + ---------------------------------------------------------------- + Total forces( 165) : 0.432350E-02 0.144133E-02 -0.249537E-02 + atom # 166 + Hellmann-Feynman : -0.153272E+00 -0.548367E-01 -0.148488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335594E-02 -0.106663E-02 0.216797E-02 + Hartree pot. SCF incomplete : -0.426065E-06 -0.577630E-07 0.122146E-05 + Pulay + GGA : 0.168720E+00 0.472876E-01 0.149002E+02 + Van der Waals : -0.103296E-01 0.194243E-02 -0.823296E-01 + ---------------------------------------------------------------- + Total forces( 166) : 0.176207E-02 -0.667337E-02 -0.287717E-01 + atom # 167 + Hellmann-Feynman : 0.491757E-01 -0.283843E-01 0.373590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.616990E-04 0.356948E-04 0.146001E-02 + Hartree pot. SCF incomplete : -0.138389E-07 0.846450E-08 0.207439E-06 + Pulay + GGA : -0.457625E-01 0.264557E-01 -0.346683E+00 + Van der Waals : 0.356209E-04 -0.229247E-04 0.335438E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.338704E-02 -0.191587E-02 0.317223E-01 + atom # 168 + Hellmann-Feynman : -0.577337E-01 0.530699E-02 -0.210588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907865E-03 -0.277781E-03 -0.604722E-02 + Hartree pot. SCF incomplete : -0.378578E-07 0.174987E-07 -0.908629E-07 + Pulay + GGA : 0.603425E-01 -0.604101E-02 0.211132E+01 + Van der Waals : -0.108329E-04 -0.175762E-04 -0.586596E-01 + ---------------------------------------------------------------- + Total forces( 168) : 0.169007E-02 -0.102936E-02 -0.592674E-01 + atom # 169 + Hellmann-Feynman : 0.482973E-01 -0.487218E-01 0.190874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153368E-03 -0.186378E-03 0.519142E-02 + Hartree pot. SCF incomplete : 0.735399E-07 0.260389E-07 -0.545898E-06 + Pulay + GGA : -0.457565E-01 0.478788E-01 -0.191939E+01 + Van der Waals : 0.382160E-04 -0.105799E-04 0.585662E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.242568E-02 -0.103997E-02 0.531069E-01 + atom # 170 + Hellmann-Feynman : 0.122163E+00 0.464612E-02 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196076E-03 0.344875E-04 -0.235819E-02 + Hartree pot. SCF incomplete : 0.141251E-06 0.484927E-07 0.854024E-06 + Pulay + GGA : -0.118297E+00 -0.481311E-02 -0.142542E+02 + Van der Waals : -0.170431E-04 0.983816E-05 0.884671E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.365352E-02 -0.122612E-03 0.135727E-01 + atom # 171 + Hellmann-Feynman : -0.731788E-02 -0.125813E+00 -0.151735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335819E-05 0.388167E-04 0.115314E-03 + Hartree pot. SCF incomplete : 0.473310E-07 0.144954E-06 -0.407564E-06 + Pulay + GGA : 0.768209E-02 0.123401E+00 0.148960E+00 + Van der Waals : 0.743505E-05 0.200323E-05 -0.792417E-04 + ---------------------------------------------------------------- + Total forces( 171) : 0.368336E-03 -0.237131E-02 -0.273994E-02 + atom # 172 + Hellmann-Feynman : -0.316798E-02 -0.191600E-01 -0.250061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208368E-04 0.168318E-04 -0.144214E-02 + Hartree pot. SCF incomplete : 0.996822E-07 -0.155366E-07 -0.741230E-06 + Pulay + GGA : 0.301931E-02 0.199854E-01 0.219199E+00 + Van der Waals : 0.467392E-05 -0.638776E-05 -0.342473E-02 + ---------------------------------------------------------------- + Total forces( 172) : -0.123056E-03 0.835821E-03 -0.357298E-01 + atom # 173 + Hellmann-Feynman : -0.206414E-01 -0.282736E-01 -0.677128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108409E-04 -0.221971E-04 -0.212817E-03 + Hartree pot. SCF incomplete : 0.104194E-06 -0.311058E-07 -0.378218E-06 + Pulay + GGA : 0.201342E-01 0.280644E-01 0.655610E+00 + Van der Waals : 0.117235E-06 0.240308E-05 -0.324859E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.496101E-03 -0.229062E-03 -0.220560E-01 + atom # 174 + Hellmann-Feynman : -0.140847E-01 -0.821095E-01 0.405669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828556E-05 0.196947E-04 -0.168759E-03 + Hartree pot. SCF incomplete : 0.137343E-08 0.143191E-08 -0.840604E-06 + Pulay + GGA : 0.134246E-01 0.800417E-01 -0.396700E+00 + Van der Waals : 0.945166E-05 -0.605788E-07 -0.230020E-04 + ---------------------------------------------------------------- + Total forces( 174) : -0.658920E-03 -0.204813E-02 0.877671E-02 + atom # 175 + Hellmann-Feynman : -0.189378E-01 0.674968E-02 0.417891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890688E-05 -0.315871E-05 -0.656878E-04 + Hartree pot. SCF incomplete : -0.183232E-07 0.413544E-07 -0.936481E-07 + Pulay + GGA : 0.186580E-01 -0.437241E-02 -0.402013E+00 + Van der Waals : -0.468767E-05 -0.870885E-05 0.708050E-04 + ---------------------------------------------------------------- + Total forces( 175) : -0.293406E-03 0.236545E-02 0.158832E-01 + atom # 176 + Hellmann-Feynman : -0.832417E-01 -0.432946E-01 -0.389518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308568E-04 -0.524547E-05 0.154787E-03 + Hartree pot. SCF incomplete : 0.844782E-07 -0.161093E-07 0.264473E-06 + Pulay + GGA : 0.813939E-01 0.420378E-01 0.379573E+00 + Van der Waals : -0.220487E-05 0.900783E-05 0.302861E-04 + ---------------------------------------------------------------- + Total forces( 176) : -0.181913E-02 -0.125304E-02 -0.975914E-02 + atom # 177 + Hellmann-Feynman : -0.336093E-01 -0.391770E-01 0.765746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321869E-06 -0.362235E-04 0.170083E-03 + Hartree pot. SCF incomplete : 0.906120E-08 0.223878E-07 -0.479469E-06 + Pulay + GGA : 0.325234E-01 0.371687E-01 -0.744300E+00 + Van der Waals : 0.102101E-04 -0.825658E-06 0.332788E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.107597E-02 -0.204533E-02 0.219484E-01 + atom # 178 + Hellmann-Feynman : 0.623247E-01 -0.139159E-01 -0.464704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.219309E-04 0.213439E-06 0.647330E-04 + Hartree pot. SCF incomplete : -0.397081E-07 -0.626068E-09 -0.266446E-06 + Pulay + GGA : -0.596860E-01 0.156550E-01 0.445781E+00 + Van der Waals : -0.932930E-05 -0.407378E-05 -0.761175E-04 + ---------------------------------------------------------------- + Total forces( 178) : 0.260747E-02 0.173524E-02 -0.189340E-01 + atom # 179 + Hellmann-Feynman : -0.173027E-01 -0.511757E-01 0.241179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354547E-04 0.118463E-05 -0.136519E-03 + Hartree pot. SCF incomplete : 0.125513E-07 0.428060E-07 -0.134980E-06 + Pulay + GGA : 0.159551E-01 0.487375E-01 -0.237094E+00 + Van der Waals : 0.132602E-04 0.111391E-04 0.887953E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.129892E-02 -0.242587E-02 0.403701E-02 + atom # 180 + Hellmann-Feynman : -0.124957E+00 -0.507420E-01 -0.142576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275326E-03 -0.216275E-02 0.933189E-02 + Hartree pot. SCF incomplete : -0.207466E-07 0.573247E-07 0.868849E-06 + Pulay + GGA : 0.126383E+00 0.547993E-01 0.143222E+02 + Van der Waals : -0.123743E-02 -0.361832E-03 -0.874827E-01 + ---------------------------------------------------------------- + Total forces( 180) : 0.464150E-03 0.153283E-02 -0.135984E-01 + atom # 181 + Hellmann-Feynman : -0.136384E+00 0.198588E-01 0.316184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722052E-04 0.335267E-04 0.126351E-02 + Hartree pot. SCF incomplete : 0.181444E-07 0.323128E-07 0.359562E-07 + Pulay + GGA : 0.132322E+00 -0.188089E-01 -0.282842E+00 + Van der Waals : 0.147029E-04 -0.105441E-04 0.339966E-02 + ---------------------------------------------------------------- + Total forces( 181) : -0.397515E-02 0.107298E-02 0.380048E-01 + atom # 182 + Hellmann-Feynman : 0.312525E-01 -0.136787E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278162E-03 -0.655563E-03 -0.578984E-02 + Hartree pot. SCF incomplete : 0.514891E-07 -0.302283E-07 -0.193242E-07 + Pulay + GGA : -0.272633E-01 0.119903E-01 0.191175E+01 + Van der Waals : -0.226278E-04 -0.191633E-04 -0.588027E-01 + ---------------------------------------------------------------- + Total forces( 182) : 0.368840E-02 -0.236323E-02 -0.549502E-01 + atom # 183 + Hellmann-Feynman : -0.181787E-01 0.663904E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221947E-03 -0.678085E-04 0.519132E-02 + Hartree pot. SCF incomplete : 0.643801E-07 0.430997E-07 -0.546917E-06 + Pulay + GGA : 0.187212E-01 -0.637733E-01 -0.191940E+01 + Van der Waals : 0.498117E-04 -0.308492E-04 0.585670E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.370394E-03 0.251851E-02 0.531069E-01 + atom # 184 + Hellmann-Feynman : 0.219400E-01 0.127882E-01 0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251825E-03 -0.186153E-03 -0.183613E-02 + Hartree pot. SCF incomplete : 0.141531E-06 0.809865E-07 0.480675E-06 + Pulay + GGA : -0.210735E-01 -0.122859E-01 -0.146042E+02 + Van der Waals : -0.157899E-04 0.339822E-04 0.884722E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.599026E-03 0.350168E-03 0.283130E-01 + atom # 185 + Hellmann-Feynman : -0.112596E+00 0.565514E-01 -0.151757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315954E-04 -0.217053E-04 0.115263E-03 + Hartree pot. SCF incomplete : 0.149889E-06 -0.322126E-07 -0.408131E-06 + Pulay + GGA : 0.110696E+00 -0.550423E-01 0.148980E+00 + Van der Waals : 0.569780E-05 0.514469E-05 -0.791370E-04 + ---------------------------------------------------------------- + Total forces( 185) : -0.186230E-02 0.149241E-02 -0.274117E-02 + atom # 186 + Hellmann-Feynman : -0.135630E-01 -0.782834E-02 -0.141904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140803E-04 0.805559E-05 -0.145757E-02 + Hartree pot. SCF incomplete : -0.891304E-09 -0.384560E-08 -0.100191E-05 + Pulay + GGA : 0.137021E-01 0.786704E-02 0.115641E+00 + Van der Waals : 0.257005E-05 0.124180E-05 -0.342026E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.155731E-03 0.479924E-04 -0.311421E-01 + atom # 187 + Hellmann-Feynman : -0.446745E-01 -0.258081E-01 -0.633833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885424E-05 -0.482531E-05 -0.229936E-03 + Hartree pot. SCF incomplete : 0.635580E-07 0.360483E-07 -0.450485E-06 + Pulay + GGA : 0.431764E-01 0.249146E-01 0.611850E+00 + Van der Waals : 0.698537E-05 0.417982E-05 -0.323467E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.149997E-02 -0.894114E-03 -0.225365E-01 + atom # 188 + Hellmann-Feynman : -0.781195E-01 0.288556E-01 0.405664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130615E-04 -0.172497E-04 -0.168804E-03 + Hartree pot. SCF incomplete : 0.197139E-08 0.138663E-08 -0.839944E-06 + Pulay + GGA : 0.759975E-01 -0.283905E-01 -0.396696E+00 + Van der Waals : 0.472192E-05 0.807442E-05 -0.233797E-04 + ---------------------------------------------------------------- + Total forces( 188) : -0.210429E-02 0.455909E-03 0.877498E-02 + atom # 189 + Hellmann-Feynman : -0.663633E-01 -0.383122E-01 0.455589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271959E-05 0.114339E-05 -0.720748E-04 + Hartree pot. SCF incomplete : -0.267083E-07 -0.133484E-07 -0.104017E-06 + Pulay + GGA : 0.656858E-01 0.379221E-01 -0.438133E+00 + Van der Waals : -0.820673E-05 -0.448770E-05 0.797991E-04 + ---------------------------------------------------------------- + Total forces( 189) : -0.682984E-03 -0.393482E-03 0.174633E-01 + atom # 190 + Hellmann-Feynman : 0.141380E-01 0.817008E-02 -0.379359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258466E-04 -0.148059E-04 0.138398E-03 + Hartree pot. SCF incomplete : -0.108688E-07 -0.730096E-08 0.162934E-06 + Pulay + GGA : -0.141782E-01 -0.819313E-02 0.368213E+00 + Van der Waals : 0.611673E-06 0.674978E-06 0.286487E-04 + ---------------------------------------------------------------- + Total forces( 190) : -0.655059E-04 -0.371896E-04 -0.109791E-01 + atom # 191 + Hellmann-Feynman : -0.507447E-01 -0.951049E-02 0.765742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.310971E-04 0.173321E-04 0.170012E-03 + Hartree pot. SCF incomplete : 0.234220E-07 -0.673195E-08 -0.476498E-06 + Pulay + GGA : 0.484367E-01 0.961664E-02 -0.744293E+00 + Van der Waals : 0.373232E-05 0.104734E-04 0.332747E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.233528E-02 0.133947E-03 0.219505E-01 + atom # 192 + Hellmann-Feynman : 0.189750E-01 0.109564E-01 -0.483819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195644E-05 0.148811E-05 0.604568E-04 + Hartree pot. SCF incomplete : 0.157114E-07 0.125224E-07 -0.304763E-06 + Pulay + GGA : -0.172394E-01 -0.995314E-02 0.462005E+00 + Van der Waals : 0.885959E-07 -0.300264E-06 -0.666467E-04 + ---------------------------------------------------------------- + Total forces( 192) : 0.173768E-02 0.100447E-02 -0.218213E-01 + atom # 193 + Hellmann-Feynman : -0.203169E-01 -0.117083E-01 0.125672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149064E-04 -0.904993E-05 -0.144399E-03 + Hartree pot. SCF incomplete : 0.100603E-06 0.536967E-07 -0.913817E-07 + Pulay + GGA : 0.169228E-01 0.975790E-02 -0.124584E+00 + Van der Waals : 0.203893E-04 0.120332E-04 0.754947E-04 + ---------------------------------------------------------------- + Total forces( 193) : -0.338845E-02 -0.194735E-02 0.101915E-02 + atom # 194 + Hellmann-Feynman : -0.106259E+00 -0.831592E-01 -0.142578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176280E-02 0.140696E-02 0.932879E-02 + Hartree pot. SCF incomplete : 0.356914E-07 -0.519347E-07 0.868627E-06 + Pulay + GGA : 0.110487E+00 0.823395E-01 0.143224E+02 + Van der Waals : -0.955965E-03 -0.959250E-03 -0.874643E-01 + ---------------------------------------------------------------- + Total forces( 194) : 0.150941E-02 -0.372005E-03 -0.135557E-01 + atom # 195 + Hellmann-Feynman : -0.733429E-01 -0.423634E-01 0.241605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255820E-03 0.147344E-03 0.124341E-02 + Hartree pot. SCF incomplete : 0.360983E-08 0.202819E-08 0.140983E-06 + Pulay + GGA : 0.705362E-01 0.407856E-01 -0.216420E+00 + Van der Waals : 0.145086E-04 0.874707E-05 0.335044E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.253635E-02 -0.142170E-02 0.297789E-01 + atom # 196 + Hellmann-Feynman : 0.113483E-01 0.643393E-02 -0.185443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134893E-02 -0.757615E-03 -0.665362E-02 + Hartree pot. SCF incomplete : -0.455622E-07 -0.301749E-07 -0.178334E-06 + Pulay + GGA : -0.129004E-01 -0.732816E-02 0.186916E+01 + Van der Waals : -0.253636E-03 -0.964776E-04 -0.586139E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.315464E-02 -0.174835E-02 -0.505423E-01 + atom # 197 + Hellmann-Feynman : -0.379027E-01 0.157516E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207724E-03 -0.135134E-03 0.518297E-02 + Hartree pot. SCF incomplete : 0.275407E-06 -0.841671E-07 -0.410671E-06 + Pulay + GGA : 0.370706E-01 -0.148939E-01 -0.197600E+01 + Van der Waals : 0.407546E-04 -0.345039E-04 0.585918E-01 + ---------------------------------------------------------------- + Total forces( 197) : -0.998819E-03 0.688012E-03 0.571573E-01 + atom # 198 + Hellmann-Feynman : 0.650012E-01 0.103630E+00 0.141816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327608E-04 -0.248280E-03 -0.235798E-02 + Hartree pot. SCF incomplete : 0.119280E-06 0.995704E-07 0.852843E-06 + Pulay + GGA : -0.632142E-01 -0.100198E+00 -0.142542E+02 + Van der Waals : -0.379804E-04 0.444658E-04 0.884658E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.171631E-02 0.322786E-02 0.135684E-01 + atom # 199 + Hellmann-Feynman : -0.101637E+00 -0.474423E-01 -0.715066E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214226E-04 0.145828E-04 0.861598E-04 + Hartree pot. SCF incomplete : 0.123509E-07 0.292294E-07 -0.366892E-06 + Pulay + GGA : 0.988377E-01 0.462256E-01 0.736091E-01 + Van der Waals : -0.650486E-06 0.713411E-05 -0.733844E-04 + ---------------------------------------------------------------- + Total forces( 199) : -0.277880E-02 -0.119489E-02 0.211490E-02 + atom # 200 + Hellmann-Feynman : -0.181953E-01 0.684061E-02 -0.250055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250307E-04 0.950835E-05 -0.144210E-02 + Hartree pot. SCF incomplete : 0.387974E-07 0.927478E-07 -0.739515E-06 + Pulay + GGA : 0.188716E-01 -0.744569E-02 0.219193E+00 + Van der Waals : -0.323530E-05 0.732468E-05 -0.342427E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.698208E-03 -0.588149E-03 -0.357296E-01 + atom # 201 + Hellmann-Feynman : -0.347849E-01 -0.378281E-02 -0.677119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141127E-04 0.209997E-04 -0.212842E-03 + Hartree pot. SCF incomplete : 0.262797E-07 0.105928E-06 -0.379374E-06 + Pulay + GGA : 0.343749E-01 0.340452E-02 0.655600E+00 + Van der Waals : 0.199079E-05 -0.861575E-06 -0.325062E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.422033E-03 -0.358047E-03 -0.220573E-01 + atom # 202 + Hellmann-Feynman : -0.888611E-01 -0.725381E-02 0.526990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124879E-04 0.154198E-04 -0.217765E-03 + Hartree pot. SCF incomplete : 0.190412E-07 0.617360E-07 -0.798798E-06 + Pulay + GGA : 0.871682E-01 0.771447E-02 -0.513665E+00 + Van der Waals : 0.113667E-05 -0.257622E-07 -0.186982E-04 + ---------------------------------------------------------------- + Total forces( 202) : -0.167921E-02 0.476108E-03 0.130877E-01 + atom # 203 + Hellmann-Feynman : -0.360811E-02 -0.197588E-01 0.417882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.686800E-05 -0.675513E-05 -0.656568E-04 + Hartree pot. SCF incomplete : 0.246347E-07 -0.398082E-07 -0.922854E-07 + Pulay + GGA : 0.552727E-02 0.183286E-01 -0.402004E+00 + Van der Waals : -0.100803E-04 0.292403E-06 0.716095E-04 + ---------------------------------------------------------------- + Total forces( 203) : 0.190224E-02 -0.143667E-02 0.158831E-01 + atom # 204 + Hellmann-Feynman : -0.790953E-01 -0.504385E-01 -0.389510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107250E-04 0.295015E-04 0.154792E-03 + Hartree pot. SCF incomplete : 0.299961E-07 0.817852E-07 0.264637E-06 + Pulay + GGA : 0.770837E-01 0.494667E-01 0.379565E+00 + Van der Waals : 0.657296E-05 -0.630847E-05 0.298129E-04 + ---------------------------------------------------------------- + Total forces( 204) : -0.199435E-02 -0.948495E-03 -0.976035E-02 + atom # 205 + Hellmann-Feynman : -0.866498E-01 -0.104243E+00 0.586669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481271E-04 0.376285E-04 0.209546E-03 + Hartree pot. SCF incomplete : 0.115604E-06 0.121374E-06 -0.493990E-06 + Pulay + GGA : 0.824789E-01 0.100110E+00 -0.569226E+00 + Van der Waals : 0.112504E-04 0.786228E-05 0.334500E-03 + ---------------------------------------------------------------- + Total forces( 205) : -0.411145E-02 -0.408787E-02 0.179869E-01 + atom # 206 + Hellmann-Feynman : 0.191281E-01 0.609122E-01 -0.464690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111161E-04 -0.185467E-04 0.647364E-04 + Hartree pot. SCF incomplete : -0.268785E-07 -0.322564E-07 -0.270122E-06 + Pulay + GGA : -0.163038E-01 -0.594961E-01 0.445769E+00 + Van der Waals : -0.872856E-05 -0.540844E-05 -0.756244E-04 + ---------------------------------------------------------------- + Total forces( 206) : 0.280443E-02 0.139216E-02 -0.189327E-01 + atom # 207 + Hellmann-Feynman : -0.529694E-01 0.106223E-01 0.241183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191708E-04 0.293870E-04 -0.136482E-03 + Hartree pot. SCF incomplete : 0.459452E-07 -0.158956E-07 -0.132351E-06 + Pulay + GGA : 0.501771E-01 -0.105556E-01 -0.237097E+00 + Van der Waals : 0.163132E-04 0.629829E-05 0.897383E-04 + ---------------------------------------------------------------- + Total forces( 207) : -0.275676E-02 0.102390E-03 0.403922E-02 + atom # 208 + Hellmann-Feynman : -0.420223E-02 -0.105328E+00 -0.141794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119797E-03 -0.777498E-03 0.534384E-02 + Hartree pot. SCF incomplete : 0.604302E-07 0.170078E-06 0.681683E-06 + Pulay + GGA : 0.494826E-02 0.999362E-01 0.142496E+02 + Van der Waals : 0.629089E-04 0.120379E-03 -0.881672E-01 + ---------------------------------------------------------------- + Total forces( 208) : 0.689204E-03 -0.604839E-02 -0.126225E-01 + atom # 209 + Hellmann-Feynman : -0.509971E-01 -0.128073E+00 0.316177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648173E-04 0.463061E-04 0.126338E-02 + Hartree pot. SCF incomplete : 0.364252E-07 -0.708617E-09 0.379842E-07 + Pulay + GGA : 0.498381E-01 0.124093E+00 -0.282835E+00 + Van der Waals : -0.364083E-05 0.177065E-04 0.339820E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.109787E-02 -0.391615E-02 0.380038E-01 + atom # 210 + Hellmann-Feynman : 0.392783E-02 0.336439E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.724966E-03 0.113640E-03 -0.579691E-02 + Hartree pot. SCF incomplete : -0.302904E-09 0.560056E-07 -0.217970E-07 + Pulay + GGA : -0.339690E-02 -0.293457E-01 0.191170E+01 + Van der Waals : -0.666638E-04 0.662534E-04 -0.587958E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.260707E-03 0.447821E-02 -0.549462E-01 + atom # 211 + Hellmann-Feynman : 0.531374E-01 -0.305302E-01 0.192835E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310716E-04 -0.366940E-04 0.542059E-02 + Hartree pot. SCF incomplete : -0.116680E-06 0.694453E-07 -0.329717E-06 + Pulay + GGA : -0.524819E-01 0.301491E-01 -0.193627E+01 + Van der Waals : 0.597092E-04 -0.340544E-04 0.586170E-01 + ---------------------------------------------------------------- + Total forces( 211) : 0.746144E-03 -0.451828E-03 0.561126E-01 + atom # 212 + Hellmann-Feynman : -0.471244E-01 0.273012E-01 0.142814E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200202E-03 -0.156447E-03 -0.261965E-02 + Hartree pot. SCF incomplete : 0.250850E-07 -0.103389E-07 0.700253E-06 + Pulay + GGA : 0.454438E-01 -0.263305E-01 -0.143495E+02 + Van der Waals : -0.579912E-04 0.332898E-04 0.884507E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.153835E-02 0.847574E-03 0.176987E-01 + atom # 213 + Hellmann-Feynman : 0.190039E+00 -0.109715E+00 -0.617957E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561237E-04 0.326863E-04 0.771789E-04 + Hartree pot. SCF incomplete : -0.115182E-06 0.662382E-07 -0.596277E-06 + Pulay + GGA : -0.185220E+00 0.106926E+00 0.627023E-01 + Van der Waals : -0.463796E-05 0.253300E-05 -0.621659E-04 + ---------------------------------------------------------------- + Total forces( 213) : 0.475796E-02 -0.275465E-02 0.921032E-03 + atom # 214 + Hellmann-Feynman : -0.480109E-01 0.104526E-01 -0.131754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788463E-05 -0.548362E-05 -0.147427E-02 + Hartree pot. SCF incomplete : 0.460217E-08 -0.209605E-07 -0.616270E-06 + Pulay + GGA : 0.453750E-01 -0.994773E-02 0.105772E+00 + Van der Waals : -0.380887E-06 -0.413511E-06 -0.342980E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.264415E-02 0.498980E-03 -0.308867E-01 + atom # 215 + Hellmann-Feynman : -0.370321E-01 0.213637E-01 -0.812861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236347E-04 -0.132076E-04 -0.154721E-03 + Hartree pot. SCF incomplete : -0.117634E-07 0.659229E-08 -0.374725E-06 + Pulay + GGA : 0.350854E-01 -0.202683E-01 0.784733E+00 + Van der Waals : 0.486502E-05 -0.320454E-05 -0.321149E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.191816E-02 0.107899E-02 -0.286039E-01 + atom # 216 + Hellmann-Feynman : 0.767211E-01 -0.442836E-01 0.531345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136295E-04 0.759431E-05 -0.224478E-03 + Hartree pot. SCF incomplete : 0.107461E-06 -0.657974E-07 -0.873859E-06 + Pulay + GGA : -0.747829E-01 0.431668E-01 -0.518951E+00 + Van der Waals : -0.324388E-05 0.195532E-05 -0.414288E-05 + ---------------------------------------------------------------- + Total forces( 216) : 0.192147E-02 -0.110731E-02 0.121643E-01 + atom # 217 + Hellmann-Feynman : -0.870396E-02 0.133025E-01 0.443163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304941E-05 -0.633089E-05 -0.591334E-04 + Hartree pot. SCF incomplete : 0.593989E-07 0.560253E-07 -0.409269E-07 + Pulay + GGA : 0.775148E-02 -0.125141E-01 -0.424874E+00 + Van der Waals : -0.980331E-06 -0.148119E-05 0.548574E-04 + ---------------------------------------------------------------- + Total forces( 217) : -0.956453E-03 0.780638E-03 0.182844E-01 + atom # 218 + Hellmann-Feynman : -0.148095E+00 0.855139E-01 -0.480133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499583E-04 -0.286726E-04 0.185836E-03 + Hartree pot. SCF incomplete : 0.598953E-07 -0.380908E-07 0.222101E-06 + Pulay + GGA : 0.144806E+00 -0.836144E-01 0.465165E+00 + Van der Waals : 0.978681E-05 -0.565134E-05 0.292849E-04 + ---------------------------------------------------------------- + Total forces( 218) : -0.322958E-02 0.186516E-02 -0.147525E-01 + atom # 219 + Hellmann-Feynman : 0.244780E-01 -0.140959E-01 0.676486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487601E-04 -0.284872E-04 0.193749E-03 + Hartree pot. SCF incomplete : 0.487783E-08 0.249467E-09 -0.279651E-06 + Pulay + GGA : -0.250839E-01 0.144735E-01 -0.649781E+00 + Van der Waals : -0.496893E-05 0.393037E-05 0.316785E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.562135E-03 0.353044E-03 0.272148E-01 + atom # 220 + Hellmann-Feynman : 0.498013E-01 0.463294E-01 -0.498210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315993E-04 0.615506E-05 0.711373E-04 + Hartree pot. SCF incomplete : -0.595978E-07 -0.399395E-07 -0.393615E-06 + Pulay + GGA : -0.493291E-01 -0.456843E-01 0.477831E+00 + Van der Waals : -0.669763E-05 0.996483E-06 -0.661424E-04 + ---------------------------------------------------------------- + Total forces( 220) : 0.433842E-03 0.652180E-03 -0.203739E-01 + atom # 221 + Hellmann-Feynman : -0.353096E-01 0.203941E-01 0.182312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108317E-04 -0.667710E-05 -0.110692E-03 + Hartree pot. SCF incomplete : -0.938957E-07 0.534779E-07 -0.253913E-06 + Pulay + GGA : 0.337319E-01 -0.194749E-01 -0.179888E+00 + Van der Waals : -0.135772E-04 0.702054E-05 0.890834E-04 + ---------------------------------------------------------------- + Total forces( 221) : -0.158051E-02 0.919592E-03 0.240226E-02 + atom # 222 + Hellmann-Feynman : -0.449120E-01 0.258253E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211438E-03 0.165884E-03 0.560988E-02 + Hartree pot. SCF incomplete : -0.119666E-06 0.705211E-07 0.724487E-06 + Pulay + GGA : 0.432831E-01 -0.248762E-01 0.144304E+02 + Van der Waals : 0.396197E-07 0.163114E-05 -0.882901E-01 + ---------------------------------------------------------------- + Total forces( 222) : -0.184048E-02 0.111666E-02 -0.194859E-01 + atom # 223 + Hellmann-Feynman : -0.389678E-01 -0.119516E+00 0.219022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801649E-05 -0.525789E-04 0.141918E-02 + Hartree pot. SCF incomplete : 0.722532E-07 -0.632663E-07 0.219279E-06 + Pulay + GGA : 0.366132E-01 0.114576E+00 -0.190187E+00 + Van der Waals : 0.897564E-05 0.270258E-05 0.343650E-02 + ---------------------------------------------------------------- + Total forces( 223) : -0.235364E-02 -0.498983E-02 0.336902E-01 + atom # 224 + Hellmann-Feynman : 0.322853E-01 -0.187929E-01 -0.166773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449874E-03 0.279455E-03 -0.595394E-02 + Hartree pot. SCF incomplete : -0.430138E-07 0.236706E-07 -0.832917E-07 + Pulay + GGA : -0.294178E-01 0.171401E-01 0.168024E+01 + Van der Waals : -0.562061E-04 0.374654E-04 -0.588096E-01 + ---------------------------------------------------------------- + Total forces( 224) : 0.236130E-02 -0.133590E-02 -0.522537E-01 + atom # 225 + Hellmann-Feynman : -0.267147E-06 0.615176E-01 0.192837E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101371E-10 0.170574E-04 0.542073E-02 + Hartree pot. SCF incomplete : 0.779367E-12 -0.135408E-06 -0.332244E-06 + Pulay + GGA : 0.572020E-06 -0.607646E-01 -0.193630E+01 + Van der Waals : 0.394785E-04 0.106692E-05 0.586152E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.397834E-04 0.771035E-03 0.561111E-01 + atom # 226 + Hellmann-Feynman : -0.182869E+00 -0.105428E+00 0.141652E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.794418E-04 0.484183E-05 -0.299727E-02 + Hartree pot. SCF incomplete : -0.222095E-06 -0.129440E-06 0.708575E-06 + Pulay + GGA : 0.177529E+00 0.102343E+00 -0.142353E+02 + Van der Waals : -0.588837E-04 0.121677E-04 0.884375E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.531991E-02 -0.306835E-02 0.153044E-01 + atom # 227 + Hellmann-Feynman : -0.275316E-06 0.219450E+00 -0.618144E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138485E-10 -0.643925E-04 0.771335E-04 + Hartree pot. SCF incomplete : 0.405083E-10 -0.130511E-06 -0.598352E-06 + Pulay + GGA : 0.582992E-06 -0.213896E+00 0.627214E-01 + Van der Waals : -0.955718E-07 -0.467959E-05 -0.619513E-04 + ---------------------------------------------------------------- + Total forces( 227) : 0.212159E-06 0.548561E-02 0.921586E-03 + atom # 228 + Hellmann-Feynman : -0.361611E-06 0.351841E-04 -0.308278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879668E-11 -0.216477E-07 -0.143739E-02 + Hartree pot. SCF incomplete : -0.957690E-11 -0.961581E-09 -0.304160E-06 + Pulay + GGA : 0.466790E-06 -0.764618E-04 0.276251E+00 + Van der Waals : -0.147068E-06 -0.144997E-06 -0.343436E-02 + ---------------------------------------------------------------- + Total forces( 228) : -0.418899E-07 -0.414453E-04 -0.368993E-01 + atom # 229 + Hellmann-Feynman : 0.737520E-01 0.425816E-01 -0.763434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.307880E-04 -0.173268E-04 -0.181114E-03 + Hartree pot. SCF incomplete : -0.140812E-06 -0.804656E-07 -0.467807E-06 + Pulay + GGA : -0.720949E-01 -0.416541E-01 0.738301E+00 + Van der Waals : 0.423390E-05 0.236002E-05 -0.324744E-03 + ---------------------------------------------------------------- + Total forces( 229) : 0.163035E-02 0.912451E-03 -0.256393E-01 + atom # 230 + Hellmann-Feynman : -0.280898E-06 0.885856E-01 0.531353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138564E-10 -0.159813E-04 -0.224528E-03 + Hartree pot. SCF incomplete : -0.366798E-10 0.123941E-06 -0.871080E-06 + Pulay + GGA : 0.576345E-06 -0.863477E-01 -0.518961E+00 + Van der Waals : 0.180150E-07 -0.417242E-05 -0.451897E-05 + ---------------------------------------------------------------- + Total forces( 230) : 0.313439E-06 0.221786E-02 0.121619E-01 + atom # 231 + Hellmann-Feynman : -0.361951E-06 0.248902E-04 0.478538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508147E-11 -0.315502E-06 -0.346809E-04 + Hartree pot. SCF incomplete : -0.494741E-10 -0.495144E-08 -0.450849E-07 + Pulay + GGA : 0.447630E-06 -0.236508E-04 -0.459595E+00 + Van der Waals : -0.274236E-07 -0.585476E-07 0.407033E-04 + ---------------------------------------------------------------- + Total forces( 231) : 0.582110E-07 0.860366E-06 0.189490E-01 + atom # 232 + Hellmann-Feynman : 0.138134E+00 0.797566E-01 -0.452171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672455E-04 -0.386284E-04 0.183573E-03 + Hartree pot. SCF incomplete : -0.269987E-07 -0.171715E-07 0.484188E-06 + Pulay + GGA : -0.134530E+00 -0.776762E-01 0.441283E+00 + Van der Waals : 0.700709E-05 0.412265E-05 0.277164E-04 + ---------------------------------------------------------------- + Total forces( 232) : 0.354383E-02 0.204588E-02 -0.106759E-01 + atom # 233 + Hellmann-Feynman : -0.277610E-06 0.282649E-01 0.676482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262998E-10 0.560650E-04 0.193653E-03 + Hartree pot. SCF incomplete : 0.544930E-10 0.310804E-08 -0.284289E-06 + Pulay + GGA : 0.559796E-06 -0.289371E-01 -0.649779E+00 + Van der Waals : 0.250132E-06 -0.706961E-05 0.316008E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.532399E-06 -0.623165E-03 0.272120E-01 + atom # 234 + Hellmann-Feynman : -0.357273E-06 0.207061E-04 -0.590178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.852985E-11 0.317168E-06 0.106188E-03 + Hartree pot. SCF incomplete : -0.115257E-09 -0.656545E-08 -0.429448E-06 + Pulay + GGA : 0.447838E-06 -0.197128E-04 0.560004E+00 + Van der Waals : 0.444635E-07 -0.585782E-06 -0.629729E-04 + ---------------------------------------------------------------- + Total forces( 234) : 0.134921E-06 0.718070E-06 -0.301313E-01 + atom # 235 + Hellmann-Feynman : 0.186651E+00 0.107776E+00 0.182993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839995E-04 -0.489142E-04 -0.163680E-03 + Hartree pot. SCF incomplete : -0.111253E-06 -0.584912E-07 -0.117454E-06 + Pulay + GGA : -0.183304E+00 -0.105835E+00 -0.180282E+00 + Van der Waals : -0.165002E-04 -0.948930E-05 0.841779E-04 + ---------------------------------------------------------------- + Total forces( 235) : 0.324659E-02 0.188343E-02 0.263142E-02 + atom # 236 + Hellmann-Feynman : -0.276070E-06 -0.519690E-01 -0.143672E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412264E-11 -0.203484E-03 0.560777E-02 + Hartree pot. SCF incomplete : -0.138195E-10 -0.138677E-06 0.722887E-06 + Pulay + GGA : 0.567300E-06 0.500848E-01 0.144304E+02 + Van der Waals : 0.337582E-04 -0.717444E-04 -0.882911E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.340494E-04 -0.215963E-02 -0.194864E-01 + atom # 237 + Hellmann-Feynman : -0.354069E-06 0.759243E-05 0.187908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104737E-11 -0.472693E-07 0.144656E-02 + Hartree pot. SCF incomplete : -0.914476E-11 -0.606195E-09 0.229366E-06 + Pulay + GGA : 0.455230E-06 0.349793E-04 -0.165418E+00 + Van der Waals : 0.102724E-05 -0.339416E-06 0.343267E-02 + ---------------------------------------------------------------- + Total forces( 237) : 0.112839E-05 0.421845E-04 0.273700E-01 + atom # 238 + Hellmann-Feynman : 0.680943E-01 0.391453E-01 -0.187200E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.643380E-04 0.565802E-04 -0.557901E-02 + Hartree pot. SCF incomplete : 0.264588E-07 0.123934E-07 -0.101812E-06 + Pulay + GGA : -0.659976E-01 -0.379338E-01 0.187726E+01 + Van der Waals : -0.811066E-04 -0.801035E-05 -0.587918E-01 + ---------------------------------------------------------------- + Total forces( 238) : 0.207992E-02 0.126006E-02 -0.591132E-01 + atom # 239 + Hellmann-Feynman : -0.545784E-02 -0.404422E-01 0.196937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204663E-03 -0.140440E-03 0.518309E-02 + Hartree pot. SCF incomplete : 0.665960E-07 0.277167E-06 -0.412367E-06 + Pulay + GGA : 0.578632E-02 0.392899E-01 -0.197599E+01 + Van der Waals : 0.303242E-04 -0.160962E-04 0.585907E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.154214E-03 -0.130860E-02 0.571564E-01 + atom # 240 + Hellmann-Feynman : -0.175309E-06 -0.543153E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.440721E-10 0.190104E-03 -0.261962E-02 + Hartree pot. SCF incomplete : -0.411449E-10 0.231964E-07 0.700616E-06 + Pulay + GGA : 0.621057E-06 0.523725E-01 -0.143495E+02 + Van der Waals : -0.381667E-04 0.381547E-06 0.884519E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.377210E-04 -0.175233E-02 0.176970E-01 + atom # 241 + Hellmann-Feynman : -0.919016E-01 -0.643222E-01 -0.714914E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230573E-04 0.117973E-04 0.861540E-04 + Hartree pot. SCF incomplete : 0.317685E-07 -0.117462E-08 -0.368258E-06 + Pulay + GGA : 0.894546E-01 0.624938E-01 0.735954E-01 + Van der Waals : 0.578845E-05 -0.359748E-05 -0.733473E-04 + ---------------------------------------------------------------- + Total forces( 241) : -0.241816E-02 -0.182016E-02 0.211644E-02 + atom # 242 + Hellmann-Feynman : -0.149524E-01 -0.467907E-01 -0.131729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.863053E-05 -0.417053E-05 -0.147431E-02 + Hartree pot. SCF incomplete : -0.169576E-07 0.137323E-07 -0.617435E-06 + Pulay + GGA : 0.141098E-01 0.441920E-01 0.105748E+00 + Van der Waals : -0.590084E-06 0.444237E-06 -0.343074E-02 + ---------------------------------------------------------------- + Total forces( 242) : -0.851806E-03 -0.260243E-02 -0.308869E-01 + atom # 243 + Hellmann-Feynman : -0.188225E-06 -0.427899E-01 -0.812884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177214E-10 0.277562E-04 -0.154739E-03 + Hartree pot. SCF incomplete : -0.301380E-11 -0.111834E-07 -0.372556E-06 + Pulay + GGA : 0.682622E-06 0.405124E-01 0.784755E+00 + Van der Waals : -0.806562E-07 0.637870E-05 -0.320756E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.413755E-06 -0.224337E-02 -0.286045E-01 + atom # 244 + Hellmann-Feynman : -0.507238E-01 -0.733312E-01 0.527001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198256E-04 0.267018E-05 -0.217775E-03 + Hartree pot. SCF incomplete : 0.616361E-07 -0.855006E-08 -0.805314E-06 + Pulay + GGA : 0.502745E-01 0.716382E-01 -0.513677E+00 + Van der Waals : 0.221366E-06 0.131725E-05 -0.186489E-04 + ---------------------------------------------------------------- + Total forces( 244) : -0.429243E-03 -0.168906E-02 0.130869E-01 + atom # 245 + Hellmann-Feynman : 0.717153E-02 -0.141766E-01 0.443160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668423E-05 0.514321E-08 -0.591501E-04 + Hartree pot. SCF incomplete : 0.792793E-07 0.265760E-07 -0.431972E-07 + Pulay + GGA : -0.696418E-02 0.129583E-01 -0.424870E+00 + Van der Waals : -0.125386E-05 0.171159E-07 0.548515E-04 + ---------------------------------------------------------------- + Total forces( 245) : 0.199488E-03 -0.121822E-02 0.182851E-01 + atom # 246 + Hellmann-Feynman : -0.187579E-06 -0.171011E+00 -0.480134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.329804E-10 0.577732E-04 0.185878E-03 + Hartree pot. SCF incomplete : 0.627436E-10 0.755631E-07 0.222362E-06 + Pulay + GGA : 0.664932E-06 0.167213E+00 0.465167E+00 + Van der Waals : 0.263141E-07 0.107828E-04 0.292416E-04 + ---------------------------------------------------------------- + Total forces( 246) : 0.503763E-06 -0.373022E-02 -0.147520E-01 + atom # 247 + Hellmann-Feynman : -0.133621E+00 -0.228673E-01 0.586699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.569215E-04 0.223079E-04 0.209576E-03 + Hartree pot. SCF incomplete : 0.163022E-06 0.422788E-07 -0.492922E-06 + Pulay + GGA : 0.127930E+00 0.213665E-01 -0.569257E+00 + Van der Waals : 0.127028E-04 0.400135E-05 0.333757E-03 + ---------------------------------------------------------------- + Total forces( 247) : -0.562180E-02 -0.147450E-02 0.179851E-01 + atom # 248 + Hellmann-Feynman : 0.650574E-01 0.199488E-01 -0.498231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108456E-04 -0.298998E-04 0.711774E-04 + Hartree pot. SCF incomplete : -0.601157E-07 -0.319216E-07 -0.389334E-06 + Pulay + GGA : -0.642619E-01 -0.198605E-01 0.477853E+00 + Van der Waals : -0.187453E-05 -0.611458E-05 -0.662641E-04 + ---------------------------------------------------------------- + Total forces( 248) : 0.782673E-03 0.523190E-04 -0.203737E-01 + atom # 249 + Hellmann-Feynman : -0.199327E-06 -0.407866E-01 0.182329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194678E-10 0.120013E-04 -0.110727E-03 + Hartree pot. SCF incomplete : -0.116073E-09 -0.105537E-06 -0.247620E-06 + Pulay + GGA : 0.739528E-06 0.389725E-01 -0.179905E+00 + Van der Waals : 0.104818E-06 -0.161608E-04 0.888309E-04 + ---------------------------------------------------------------- + Total forces( 249) : 0.644922E-06 -0.181842E-02 0.240208E-02 + atom # 250 + Hellmann-Feynman : -0.931598E-01 0.488157E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775198E-03 0.347858E-03 0.534880E-02 + Hartree pot. SCF incomplete : 0.179527E-06 -0.351686E-07 0.679118E-06 + Pulay + GGA : 0.888553E-01 -0.454721E-01 0.142497E+02 + Van der Waals : 0.186854E-03 -0.790171E-04 -0.881749E-01 + ---------------------------------------------------------------- + Total forces( 250) : -0.489268E-02 0.361240E-02 -0.126203E-01 + atom # 251 + Hellmann-Feynman : -0.122959E+00 0.260020E-01 0.218999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494756E-04 0.191307E-04 0.141918E-02 + Hartree pot. SCF incomplete : -0.183665E-07 0.949484E-07 0.215838E-06 + Pulay + GGA : 0.117470E+00 -0.255074E-01 -0.190165E+00 + Van der Waals : 0.442519E-05 0.418865E-05 0.343453E-02 + ---------------------------------------------------------------- + Total forces( 251) : -0.553402E-02 0.518004E-03 0.336876E-01 + atom # 252 + Hellmann-Feynman : -0.188156E-06 0.371267E-01 -0.166777E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.402367E-11 -0.501388E-03 -0.595351E-02 + Hartree pot. SCF incomplete : -0.110638E-09 -0.497067E-07 -0.848675E-07 + Pulay + GGA : 0.643870E-06 -0.338153E-01 0.168028E+01 + Van der Waals : -0.397654E-04 -0.554731E-05 -0.588144E-01 + ---------------------------------------------------------------- + Total forces( 252) : -0.393098E-04 0.280441E-02 -0.522598E-01 + atom # 253 + Hellmann-Feynman : 0.156347E-06 -0.865857E-01 0.203127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481284E-09 0.332324E-04 0.516662E-02 + Hartree pot. SCF incomplete : 0.110627E-09 -0.503563E-08 -0.465557E-06 + Pulay + GGA : 0.163603E-06 0.826693E-01 -0.203576E+01 + Van der Waals : 0.401579E-04 0.233938E-05 0.585989E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.404775E-04 -0.388087E-02 0.592774E-01 + atom # 254 + Hellmann-Feynman : -0.122163E+00 0.464623E-02 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196076E-03 0.344871E-04 -0.235819E-02 + Hartree pot. SCF incomplete : -0.140846E-06 0.484026E-07 0.853969E-06 + Pulay + GGA : 0.118297E+00 -0.481321E-02 -0.142542E+02 + Van der Waals : -0.574446E-04 0.105899E-04 0.884676E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.372788E-02 -0.121857E-03 0.135733E-01 + atom # 255 + Hellmann-Feynman : 0.156833E-06 -0.101170E+00 -0.109077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484612E-09 0.708576E-05 0.100458E-03 + Hartree pot. SCF incomplete : -0.131951E-10 0.133714E-06 -0.365811E-06 + Pulay + GGA : 0.172971E-06 0.985069E-01 0.108527E+00 + Van der Waals : -0.721129E-07 0.645708E-05 -0.764155E-04 + ---------------------------------------------------------------- + Total forces( 255) : 0.257194E-06 -0.264983E-02 -0.526202E-03 + atom # 256 + Hellmann-Feynman : -0.362629E-07 0.303258E-01 -0.165711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.509048E-09 0.291805E-05 -0.143483E-02 + Hartree pot. SCF incomplete : 0.230367E-09 0.692485E-08 -0.717481E-06 + Pulay + GGA : -0.283228E-06 -0.277724E-01 0.139161E+00 + Van der Waals : 0.217845E-07 -0.428245E-05 -0.343646E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.297985E-06 0.255204E-02 -0.314220E-01 + atom # 257 + Hellmann-Feynman : 0.206415E-01 -0.282735E-01 -0.677128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108408E-04 -0.221973E-04 -0.212817E-03 + Hartree pot. SCF incomplete : -0.104312E-06 -0.314323E-07 -0.377692E-06 + Pulay + GGA : -0.201342E-01 0.280643E-01 0.655610E+00 + Van der Waals : -0.269408E-06 0.242955E-05 -0.324895E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.496105E-03 -0.228995E-03 -0.220561E-01 + atom # 258 + Hellmann-Feynman : 0.151530E-06 -0.607295E-01 0.394751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498456E-09 -0.184319E-05 -0.176938E-03 + Hartree pot. SCF incomplete : 0.252444E-09 0.430230E-07 -0.690094E-06 + Pulay + GGA : 0.164878E-06 0.580732E-01 -0.385276E+00 + Van der Waals : 0.165810E-07 0.138627E-05 -0.295889E-04 + ---------------------------------------------------------------- + Total forces( 258) : 0.332743E-06 -0.265670E-02 0.926814E-02 + atom # 259 + Hellmann-Feynman : -0.291508E-07 0.480560E-01 0.418342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493578E-09 -0.208976E-04 -0.503852E-04 + Hartree pot. SCF incomplete : -0.106886E-09 -0.718348E-07 0.257987E-07 + Pulay + GGA : -0.302708E-07 -0.440982E-01 -0.401772E+00 + Van der Waals : -0.606211E-08 0.464143E-06 0.584616E-04 + ---------------------------------------------------------------- + Total forces( 259) : -0.660842E-07 0.393727E-02 0.165789E-01 + atom # 260 + Hellmann-Feynman : 0.832418E-01 -0.432945E-01 -0.389518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308567E-04 -0.524573E-05 0.154787E-03 + Hartree pot. SCF incomplete : -0.845159E-07 -0.161353E-07 0.264529E-06 + Pulay + GGA : -0.813938E-01 0.420378E-01 0.379573E+00 + Van der Waals : 0.224618E-05 0.901703E-05 0.302790E-04 + ---------------------------------------------------------------- + Total forces( 260) : 0.181935E-02 -0.125297E-02 -0.975916E-02 + atom # 261 + Hellmann-Feynman : 0.149854E-06 -0.382321E-02 0.584666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497864E-09 -0.662488E-04 0.235354E-03 + Hartree pot. SCF incomplete : -0.150810E-09 0.232024E-07 -0.379451E-06 + Pulay + GGA : 0.160996E-06 0.400825E-02 -0.561684E+00 + Van der Waals : 0.863804E-07 0.411413E-05 0.322352E-03 + ---------------------------------------------------------------- + Total forces( 261) : 0.396582E-06 0.122931E-03 0.235390E-01 + atom # 262 + Hellmann-Feynman : -0.357339E-07 -0.317048E-01 -0.412849E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498960E-09 -0.247887E-05 0.632042E-04 + Hartree pot. SCF incomplete : -0.891072E-11 0.689399E-07 -0.193283E-06 + Pulay + GGA : -0.762876E-07 0.329521E-01 0.394194E+00 + Van der Waals : 0.271697E-07 -0.515939E-05 -0.729478E-04 + ---------------------------------------------------------------- + Total forces( 262) : -0.853596E-07 0.123975E-02 -0.186655E-01 + atom # 263 + Hellmann-Feynman : 0.173028E-01 -0.511756E-01 0.241179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354546E-04 0.118437E-05 -0.136519E-03 + Hartree pot. SCF incomplete : -0.123429E-07 0.427223E-07 -0.134918E-06 + Pulay + GGA : -0.159550E-01 0.487373E-01 -0.237094E+00 + Van der Waals : -0.130163E-04 0.111017E-04 0.887717E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.129933E-02 -0.242590E-02 0.403698E-02 + atom # 264 + Hellmann-Feynman : 0.120542E-06 -0.111886E+00 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.738042E-09 -0.583545E-04 0.592113E-02 + Hartree pot. SCF incomplete : 0.930288E-10 0.274693E-07 0.558981E-06 + Pulay + GGA : 0.184137E-06 0.110349E+00 0.142895E+02 + Van der Waals : 0.416409E-04 0.269659E-05 -0.882754E-01 + ---------------------------------------------------------------- + Total forces( 264) : 0.419449E-04 -0.159294E-02 -0.147986E-01 + atom # 265 + Hellmann-Feynman : -0.446688E-07 -0.404819E-01 0.111533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484863E-09 0.144944E-04 0.133269E-02 + Hartree pot. SCF incomplete : -0.586452E-10 -0.194437E-07 0.347288E-06 + Pulay + GGA : 0.371084E-07 0.388936E-01 -0.892019E-01 + Van der Waals : 0.764125E-07 -0.343576E-05 0.341539E-02 + ---------------------------------------------------------------- + Total forces( 265) : 0.683086E-07 -0.157726E-02 0.270799E-01 + atom # 266 + Hellmann-Feynman : -0.312524E-01 -0.136786E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278162E-03 -0.655563E-03 -0.578984E-02 + Hartree pot. SCF incomplete : -0.514683E-07 -0.303951E-07 -0.194695E-07 + Pulay + GGA : 0.272634E-01 0.119901E-01 0.191175E+01 + Van der Waals : -0.583951E-04 -0.171735E-04 -0.588031E-01 + ---------------------------------------------------------------- + Total forces( 266) : -0.376928E-02 -0.236121E-02 -0.549506E-01 + atom # 267 + Hellmann-Feynman : -0.496661E-01 -0.285226E-01 0.181348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505078E-05 -0.157649E-04 0.529379E-02 + Hartree pot. SCF incomplete : 0.216533E-07 0.519148E-08 -0.276434E-06 + Pulay + GGA : 0.486701E-01 0.279450E-01 -0.182489E+01 + Van der Waals : 0.520501E-04 -0.156229E-04 0.585750E-01 + ---------------------------------------------------------------- + Total forces( 267) : -0.938887E-03 -0.608968E-03 0.524579E-01 + atom # 268 + Hellmann-Feynman : 0.213213E-06 -0.510012E-01 0.145772E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.684082E-09 -0.238764E-03 -0.213370E-02 + Hartree pot. SCF incomplete : -0.942048E-10 0.260349E-06 0.347820E-06 + Pulay + GGA : 0.822593E-07 0.488554E-01 -0.146336E+02 + Van der Waals : -0.361890E-04 0.237004E-04 0.884736E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.358943E-04 -0.236055E-02 0.299101E-01 + atom # 269 + Hellmann-Feynman : -0.797317E-02 -0.459514E-02 -0.583201E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522976E-05 -0.262349E-05 0.110338E-03 + Hartree pot. SCF incomplete : 0.657636E-07 0.410533E-07 -0.459459E-06 + Pulay + GGA : 0.857641E-02 0.493559E-02 0.600923E-01 + Van der Waals : 0.110818E-04 0.673787E-05 -0.858081E-04 + ---------------------------------------------------------------- + Total forces( 269) : 0.609160E-03 0.344598E-03 0.179626E-02 + atom # 270 + Hellmann-Feynman : 0.208017E-01 -0.372629E-01 -0.258678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175174E-04 -0.245858E-04 -0.144397E-02 + Hartree pot. SCF incomplete : -0.101647E-07 -0.159439E-07 -0.683666E-06 + Pulay + GGA : -0.195439E-01 0.358123E-01 0.227818E+00 + Van der Waals : -0.619741E-05 -0.698073E-05 -0.343109E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.123403E-02 -0.148217E-02 -0.357363E-01 + atom # 271 + Hellmann-Feynman : 0.230814E-06 -0.816227E-01 -0.673672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.519311E-09 -0.210664E-05 -0.192430E-03 + Hartree pot. SCF incomplete : 0.931159E-10 0.652188E-07 -0.370528E-06 + Pulay + GGA : 0.177001E-06 0.800044E-01 0.651463E+00 + Van der Waals : -0.666485E-07 -0.474122E-06 -0.301235E-03 + ---------------------------------------------------------------- + Total forces( 271) : 0.340741E-06 -0.162079E-02 -0.227026E-01 + atom # 272 + Hellmann-Feynman : -0.980464E-01 -0.565965E-01 0.387009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238301E-04 0.135908E-04 -0.168963E-03 + Hartree pot. SCF incomplete : -0.168871E-07 -0.875932E-08 -0.753902E-06 + Pulay + GGA : 0.943050E-01 0.544378E-01 -0.379426E+00 + Van der Waals : 0.443986E-05 0.222792E-05 -0.295167E-04 + ---------------------------------------------------------------- + Total forces( 272) : -0.371322E-02 -0.214287E-02 0.738359E-02 + atom # 273 + Hellmann-Feynman : 0.650686E-02 -0.583748E-01 0.434368E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163554E-04 0.112672E-04 -0.636344E-04 + Hartree pot. SCF incomplete : -0.448047E-07 0.356038E-07 -0.233257E-07 + Pulay + GGA : -0.605692E-02 0.564293E-01 -0.416718E+00 + Van der Waals : 0.112237E-06 0.611468E-07 0.688748E-04 + ---------------------------------------------------------------- + Total forces( 273) : 0.433643E-03 -0.193414E-02 0.176548E-01 + atom # 274 + Hellmann-Feynman : 0.228169E-06 0.317916E-02 -0.363111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511099E-09 -0.442584E-05 0.139468E-03 + Hartree pot. SCF incomplete : -0.988315E-10 -0.209603E-07 0.290119E-06 + Pulay + GGA : 0.112936E-06 -0.217420E-02 0.352980E+00 + Van der Waals : 0.871786E-08 -0.217543E-06 0.370177E-04 + ---------------------------------------------------------------- + Total forces( 274) : 0.349213E-06 0.100029E-02 -0.995381E-02 + atom # 275 + Hellmann-Feynman : 0.645657E-03 0.376447E-03 0.605139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379442E-05 -0.251690E-05 0.227761E-03 + Hartree pot. SCF incomplete : 0.637838E-07 0.385093E-07 -0.297216E-06 + Pulay + GGA : -0.377949E-03 -0.194339E-03 -0.585035E+00 + Van der Waals : 0.559982E-05 0.383237E-05 0.306026E-03 + ---------------------------------------------------------------- + Total forces( 275) : 0.269577E-03 0.183462E-03 0.206377E-01 + atom # 276 + Hellmann-Feynman : 0.447662E-02 -0.247024E-01 -0.355814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134489E-04 0.898666E-05 0.460334E-04 + Hartree pot. SCF incomplete : 0.668349E-09 0.932612E-07 -0.413670E-06 + Pulay + GGA : -0.606554E-02 0.241836E-01 0.338384E+00 + Van der Waals : -0.219794E-05 0.371746E-05 -0.620422E-04 + ---------------------------------------------------------------- + Total forces( 276) : -0.160456E-02 -0.505937E-03 -0.174463E-01 + atom # 277 + Hellmann-Feynman : 0.217162E-06 -0.430663E-01 0.104156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498643E-09 0.103739E-04 -0.139231E-03 + Hartree pot. SCF incomplete : -0.915014E-10 -0.155695E-08 -0.159584E-06 + Pulay + GGA : 0.149240E-06 0.420547E-01 -0.105568E+00 + Van der Waals : 0.966065E-07 0.134826E-04 0.905022E-04 + ---------------------------------------------------------------- + Total forces( 277) : 0.462419E-06 -0.987681E-03 -0.146123E-02 + atom # 278 + Hellmann-Feynman : -0.287956E-01 -0.167072E-01 -0.145489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141756E-03 -0.414060E-04 0.580003E-02 + Hartree pot. SCF incomplete : 0.219035E-06 0.123811E-06 0.763834E-06 + Pulay + GGA : 0.281836E-01 0.163505E-01 0.146053E+02 + Van der Waals : 0.190457E-03 0.660931E-04 -0.882798E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.563082E-03 -0.331909E-03 -0.260556E-01 + atom # 279 + Hellmann-Feynman : -0.689231E-01 -0.228620E-01 0.254955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638398E-04 0.103309E-06 0.138824E-02 + Hartree pot. SCF incomplete : -0.148563E-07 -0.436802E-07 0.160469E-06 + Pulay + GGA : 0.657051E-01 0.216784E-01 -0.225080E+00 + Van der Waals : 0.185191E-04 -0.313535E-05 0.342130E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.326333E-02 -0.118666E-02 0.346843E-01 + atom # 280 + Hellmann-Feynman : 0.214517E-06 -0.273456E-01 -0.172897E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470846E-09 -0.137755E-03 -0.577154E-02 + Hartree pot. SCF incomplete : -0.344666E-10 -0.717371E-07 -0.152263E-06 + Pulay + GGA : 0.915768E-07 0.238137E-01 0.174176E+01 + Van der Waals : -0.394456E-04 0.664946E-04 -0.587761E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.391400E-04 -0.360326E-02 -0.517589E-01 + atom # 281 + Hellmann-Feynman : -0.751108E-01 0.435046E-01 0.203126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449520E-04 -0.447532E-04 0.516665E-02 + Hartree pot. SCF incomplete : -0.700834E-09 -0.409525E-08 -0.464174E-06 + Pulay + GGA : 0.717220E-01 -0.415521E-01 -0.203575E+01 + Van der Waals : 0.626987E-04 -0.356265E-04 0.585999E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.328109E-02 0.187212E-02 0.592780E-01 + atom # 282 + Hellmann-Feynman : -0.442456E-01 0.256207E-01 0.145771E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171312E-03 0.579942E-04 -0.213360E-02 + Hartree pot. SCF incomplete : 0.225705E-06 -0.130835E-06 0.329558E-06 + Pulay + GGA : 0.423873E-01 -0.245492E-01 -0.146335E+02 + Van der Waals : -0.345317E-04 0.199814E-04 0.884726E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.206392E-02 0.114936E-02 0.299085E-01 + atom # 283 + Hellmann-Feynman : -0.876122E-01 0.505684E-01 -0.109092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.577392E-05 -0.295932E-05 0.100428E-03 + Hartree pot. SCF incomplete : 0.120849E-06 -0.672408E-07 -0.365411E-06 + Pulay + GGA : 0.853121E-01 -0.492488E-01 0.108542E+00 + Van der Waals : 0.622344E-05 -0.360344E-05 -0.760075E-04 + ---------------------------------------------------------------- + Total forces( 283) : -0.228790E-02 0.131301E-02 -0.526400E-03 + atom # 284 + Hellmann-Feynman : -0.218581E-01 0.366233E-01 -0.258638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299772E-04 -0.291083E-05 -0.144391E-02 + Hartree pot. SCF incomplete : -0.162392E-07 -0.406691E-08 -0.683332E-06 + Pulay + GGA : 0.212676E-01 -0.348725E-01 0.227778E+00 + Van der Waals : -0.918202E-05 -0.234903E-05 -0.343096E-02 + ---------------------------------------------------------------- + Total forces( 284) : -0.629654E-03 0.174548E-02 -0.357356E-01 + atom # 285 + Hellmann-Feynman : -0.706625E-01 0.407673E-01 -0.673653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202539E-05 0.150014E-05 -0.192488E-03 + Hartree pot. SCF incomplete : 0.586008E-07 -0.328860E-07 -0.367830E-06 + Pulay + GGA : 0.692864E-01 -0.400010E-01 0.651445E+00 + Van der Waals : -0.433656E-06 0.817397E-07 -0.300702E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.137855E-02 0.767848E-03 -0.227016E-01 + atom # 286 + Hellmann-Feynman : -0.525877E-01 0.303627E-01 0.394767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146745E-05 0.706148E-06 -0.176893E-03 + Hartree pot. SCF incomplete : 0.368228E-07 -0.201358E-07 -0.690336E-06 + Pulay + GGA : 0.502855E-01 -0.290321E-01 -0.385293E+00 + Van der Waals : 0.818554E-06 -0.679981E-06 -0.296969E-04 + ---------------------------------------------------------------- + Total forces( 286) : -0.230279E-02 0.133056E-02 0.926678E-02 + atom # 287 + Hellmann-Feynman : -0.472985E-01 0.348344E-01 0.434374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187863E-05 -0.203269E-04 -0.636146E-04 + Hartree pot. SCF incomplete : 0.748450E-08 -0.575024E-07 -0.225597E-07 + Pulay + GGA : 0.458380E-01 -0.334709E-01 -0.416724E+00 + Van der Waals : -0.200194E-06 0.524655E-06 0.690278E-04 + ---------------------------------------------------------------- + Total forces( 287) : -0.145886E-02 0.134360E-02 0.176549E-01 + atom # 288 + Hellmann-Feynman : 0.274417E-02 -0.159132E-02 -0.363114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391030E-05 0.235821E-05 0.139469E-03 + Hartree pot. SCF incomplete : -0.163186E-07 0.978599E-08 0.289417E-06 + Pulay + GGA : -0.187403E-02 0.108981E-02 0.352984E+00 + Van der Waals : -0.447441E-06 0.275580E-06 0.365859E-04 + ---------------------------------------------------------------- + Total forces( 288) : 0.865767E-03 -0.498869E-03 -0.995359E-02 + atom # 289 + Hellmann-Feynman : -0.329906E-02 0.194249E-02 0.584650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.570893E-04 0.327356E-04 0.235354E-03 + Hartree pot. SCF incomplete : 0.222220E-07 -0.137463E-07 -0.378094E-06 + Pulay + GGA : 0.343369E-02 -0.199420E-02 -0.561672E+00 + Van der Waals : 0.246109E-05 -0.157263E-05 0.323743E-03 + ---------------------------------------------------------------- + Total forces( 289) : 0.800184E-04 -0.205656E-04 0.235373E-01 + atom # 290 + Hellmann-Feynman : -0.191461E-01 0.162026E-01 -0.355812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.779352E-06 -0.156992E-04 0.460304E-04 + Hartree pot. SCF incomplete : 0.831629E-07 -0.456976E-07 -0.414403E-06 + Pulay + GGA : 0.179019E-01 -0.173197E-01 0.338381E+00 + Van der Waals : 0.194012E-05 -0.370012E-05 -0.617319E-04 + ---------------------------------------------------------------- + Total forces( 290) : -0.124140E-02 -0.113659E-02 -0.174469E-01 + atom # 291 + Hellmann-Feynman : -0.373207E-01 0.215413E-01 0.104157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940408E-05 -0.582108E-05 -0.139324E-03 + Hartree pot. SCF incomplete : 0.234221E-08 -0.267617E-08 -0.159173E-06 + Pulay + GGA : 0.364349E-01 -0.210215E-01 -0.105570E+00 + Van der Waals : 0.113055E-04 -0.642212E-05 0.909321E-04 + ---------------------------------------------------------------- + Total forces( 291) : -0.865138E-03 0.507541E-03 -0.146134E-02 + atom # 292 + Hellmann-Feynman : -0.967593E-01 0.557543E-01 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.858622E-04 0.900028E-04 0.591644E-02 + Hartree pot. SCF incomplete : 0.225522E-07 -0.135419E-07 0.534772E-06 + Pulay + GGA : 0.954287E-01 -0.549884E-01 0.142895E+02 + Van der Waals : 0.534654E-04 -0.239854E-04 -0.882731E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.136295E-02 0.831843E-03 -0.147957E-01 + atom # 293 + Hellmann-Feynman : -0.542262E-01 -0.483071E-01 0.254951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319498E-04 -0.552459E-04 0.138904E-02 + Hartree pot. SCF incomplete : -0.455096E-07 0.778075E-08 0.161461E-06 + Pulay + GGA : 0.515562E-01 0.461727E-01 -0.225079E+00 + Van der Waals : 0.492184E-05 0.204495E-04 0.342385E-02 + ---------------------------------------------------------------- + Total forces( 293) : -0.269710E-02 -0.216921E-02 0.346851E-01 + atom # 294 + Hellmann-Feynman : -0.235660E-01 0.134597E-01 -0.172896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132337E-03 0.958860E-04 -0.577499E-02 + Hartree pot. SCF incomplete : -0.589191E-07 0.306996E-07 -0.153569E-06 + Pulay + GGA : 0.204976E-01 -0.116877E-01 0.174175E+01 + Van der Waals : -0.756628E-05 0.596671E-05 -0.587753E-01 + ---------------------------------------------------------------- + Total forces( 294) : -0.320840E-02 0.187395E-02 -0.517603E-01 + atom # 295 + Hellmann-Feynman : -0.324623E-01 0.251672E-01 0.196938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311122E-05 0.219185E-03 0.518297E-02 + Hartree pot. SCF incomplete : 0.210793E-06 -0.199785E-06 -0.411354E-06 + Pulay + GGA : 0.313020E-01 -0.248806E-01 -0.197600E+01 + Van der Waals : 0.509565E-04 -0.169516E-04 0.585930E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.111228E-02 0.488610E-03 0.571579E-01 + atom # 296 + Hellmann-Feynman : -0.571738E-01 -0.107953E+00 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163378E-03 0.911762E-04 -0.235791E-02 + Hartree pot. SCF incomplete : -0.277587E-07 -0.149293E-06 0.855826E-06 + Pulay + GGA : 0.550948E-01 0.104686E+00 -0.142542E+02 + Van der Waals : -0.576241E-04 0.104034E-04 0.884659E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.197329E-02 -0.316544E-02 0.135724E-01 + atom # 297 + Hellmann-Feynman : -0.973641E-02 0.111740E+00 -0.714907E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166273E-05 -0.253054E-04 0.861227E-04 + Hartree pot. SCF incomplete : -0.167564E-07 -0.244076E-07 -0.368530E-06 + Pulay + GGA : 0.938445E-02 -0.108720E+00 0.735933E-01 + Van der Waals : -0.645689E-05 -0.313141E-05 -0.733628E-04 + ---------------------------------------------------------------- + Total forces( 297) : -0.360090E-03 0.299182E-02 0.211506E-02 + atom # 298 + Hellmann-Feynman : 0.262363E-01 -0.151259E-01 -0.165697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251493E-05 -0.151955E-05 -0.143479E-02 + Hartree pot. SCF incomplete : 0.687123E-08 -0.371371E-08 -0.718421E-06 + Pulay + GGA : -0.239900E-01 0.137880E-01 0.139147E+00 + Van der Waals : -0.397339E-05 0.277603E-05 -0.343579E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.224486E-02 -0.133669E-02 -0.314217E-01 + atom # 299 + Hellmann-Feynman : -0.141504E-01 0.319884E-01 -0.677137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249848E-04 0.224754E-05 -0.212855E-03 + Hartree pot. SCF incomplete : -0.792835E-07 -0.748430E-07 -0.378675E-06 + Pulay + GGA : 0.142482E-01 -0.314883E-01 0.655618E+00 + Van der Waals : 0.134884E-05 -0.135389E-05 -0.325164E-03 + ---------------------------------------------------------------- + Total forces( 299) : 0.740939E-04 0.500961E-03 -0.220578E-01 + atom # 300 + Hellmann-Feynman : -0.381431E-01 0.805998E-01 0.526995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.734449E-05 -0.188214E-04 -0.217813E-03 + Hartree pot. SCF incomplete : -0.373353E-07 -0.473644E-07 -0.806289E-06 + Pulay + GGA : 0.369003E-01 -0.793608E-01 -0.513670E+00 + Van der Waals : 0.620333E-06 -0.849738E-06 -0.188131E-04 + ---------------------------------------------------------------- + Total forces( 300) : -0.124964E-02 0.121927E-02 0.130874E-01 + atom # 301 + Hellmann-Feynman : 0.416127E-01 -0.240174E-01 0.418345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178156E-04 0.992671E-05 -0.503554E-04 + Hartree pot. SCF incomplete : -0.629784E-07 0.359048E-07 0.286651E-07 + Pulay + GGA : -0.381861E-01 0.220399E-01 -0.401776E+00 + Van der Waals : 0.768473E-06 -0.572140E-06 0.594139E-04 + ---------------------------------------------------------------- + Total forces( 301) : 0.340943E-02 -0.196819E-02 0.165786E-01 + atom # 302 + Hellmann-Feynman : 0.411372E-02 0.937358E-01 -0.389509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201134E-04 -0.238745E-04 0.154750E-03 + Hartree pot. SCF incomplete : -0.550747E-07 -0.669154E-07 0.263737E-06 + Pulay + GGA : -0.427762E-02 -0.915076E-01 0.379564E+00 + Van der Waals : 0.892589E-05 -0.251558E-05 0.297779E-04 + ---------------------------------------------------------------- + Total forces( 302) : -0.175140E-03 0.220167E-02 -0.975980E-02 + atom # 303 + Hellmann-Feynman : 0.469778E-01 0.127201E+00 0.586680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.887092E-05 -0.610547E-04 0.209501E-03 + Hartree pot. SCF incomplete : -0.454431E-07 -0.162651E-06 -0.490795E-06 + Pulay + GGA : -0.454570E-01 -0.121478E+00 -0.569240E+00 + Van der Waals : -0.253766E-05 -0.138087E-04 0.335785E-03 + ---------------------------------------------------------------- + Total forces( 303) : 0.150931E-02 0.564774E-02 0.179851E-01 + atom # 304 + Hellmann-Feynman : -0.274481E-01 0.158477E-01 -0.412853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241575E-05 0.175698E-05 0.631815E-04 + Hartree pot. SCF incomplete : 0.513106E-07 -0.337018E-07 -0.199389E-06 + Pulay + GGA : 0.285271E-01 -0.164682E-01 0.394197E+00 + Van der Waals : -0.433393E-05 0.239624E-05 -0.723842E-04 + ---------------------------------------------------------------- + Total forces( 304) : 0.107235E-02 -0.616335E-03 -0.186652E-01 + atom # 305 + Hellmann-Feynman : -0.356875E-01 0.405734E-01 0.241174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162517E-04 -0.320069E-04 -0.136520E-03 + Hartree pot. SCF incomplete : 0.319884E-07 -0.319864E-07 -0.135267E-06 + Pulay + GGA : 0.342431E-01 -0.381751E-01 -0.237090E+00 + Van der Waals : 0.331548E-05 -0.172341E-04 0.893473E-04 + ---------------------------------------------------------------- + Total forces( 305) : -0.145734E-02 0.234908E-02 0.403660E-02 + atom # 306 + Hellmann-Feynman : 0.889919E-01 0.561557E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.649029E-03 0.554059E-03 0.534285E-02 + Hartree pot. SCF incomplete : -0.119316E-06 -0.134788E-06 0.681128E-06 + Pulay + GGA : -0.839374E-01 -0.541004E-01 0.142497E+02 + Van der Waals : -0.640488E-04 -0.107036E-03 -0.881673E-01 + ---------------------------------------------------------------- + Total forces( 306) : 0.563931E-02 0.250219E-02 -0.126135E-01 + atom # 307 + Hellmann-Feynman : -0.350556E-01 0.202541E-01 0.111521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126559E-04 -0.725142E-05 0.133219E-02 + Hartree pot. SCF incomplete : -0.190497E-07 0.101852E-07 0.347824E-06 + Pulay + GGA : 0.336364E-01 -0.194045E-01 -0.891893E-01 + Van der Waals : -0.275835E-05 0.186806E-05 0.341989E-02 + ---------------------------------------------------------------- + Total forces( 307) : -0.140933E-02 0.844192E-03 0.270846E-01 + atom # 308 + Hellmann-Feynman : -0.273047E-01 -0.204488E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.446998E-03 0.597137E-03 -0.579090E-02 + Hartree pot. SCF incomplete : -0.489216E-07 -0.271173E-07 -0.171025E-07 + Pulay + GGA : 0.238499E-01 0.178410E-01 0.191170E+01 + Van der Waals : -0.867877E-04 0.338936E-04 -0.587920E-01 + ---------------------------------------------------------------- + Total forces( 308) : -0.398871E-02 -0.197686E-02 -0.549380E-01 + atom # 309 + Hellmann-Feynman : -0.139510E+00 -0.803638E-01 0.186805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285418E-03 0.145874E-03 0.533354E-02 + Hartree pot. SCF incomplete : -0.309791E-07 -0.206933E-07 -0.350439E-06 + Pulay + GGA : 0.134086E+00 0.772297E-01 -0.187954E+01 + Van der Waals : 0.652261E-04 -0.772640E-05 0.585706E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.507388E-02 -0.299594E-02 0.524188E-01 + atom # 310 + Hellmann-Feynman : -0.816033E-01 -0.129530E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.389541E-03 0.192990E-03 -0.158849E-02 + Hartree pot. SCF incomplete : -0.631440E-07 0.406243E-07 0.344432E-06 + Pulay + GGA : 0.789525E-01 0.124756E+00 -0.145257E+02 + Van der Waals : -0.818387E-04 -0.460306E-05 0.884858E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.234319E-02 -0.458597E-02 0.242423E-01 + atom # 311 + Hellmann-Feynman : -0.421585E-01 -0.243456E-01 -0.428100E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264045E-04 0.155673E-04 0.957046E-04 + Hartree pot. SCF incomplete : 0.813459E-07 0.489190E-07 -0.432353E-06 + Pulay + GGA : 0.406790E-01 0.234822E-01 0.446003E-01 + Van der Waals : -0.113706E-05 -0.630188E-08 -0.703052E-04 + ---------------------------------------------------------------- + Total forces( 311) : -0.145409E-02 -0.847749E-03 0.181529E-02 + atom # 312 + Hellmann-Feynman : -0.330515E-01 0.363797E-01 -0.131761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.742667E-06 0.951851E-05 -0.147429E-02 + Hartree pot. SCF incomplete : 0.215073E-07 0.622218E-08 -0.617009E-06 + Pulay + GGA : 0.312605E-01 -0.344137E-01 0.105779E+00 + Van der Waals : 0.569421E-06 0.148393E-06 -0.343073E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.178968E-02 0.197565E-02 -0.308880E-01 + atom # 313 + Hellmann-Feynman : -0.613949E-01 -0.349978E-01 -0.728802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130241E-04 0.197987E-05 -0.187478E-03 + Hartree pot. SCF incomplete : -0.305030E-07 0.328096E-07 -0.389520E-06 + Pulay + GGA : 0.591218E-01 0.359838E-01 0.703689E+00 + Van der Waals : 0.381079E-05 0.998943E-06 -0.327027E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.225629E-02 0.988934E-03 -0.256275E-01 + atom # 314 + Hellmann-Feynman : -0.824478E-01 -0.476184E-01 0.561271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456887E-04 0.260680E-04 -0.208724E-03 + Hartree pot. SCF incomplete : 0.128434E-06 0.745555E-07 -0.977312E-06 + Pulay + GGA : 0.812732E-01 0.469410E-01 -0.548345E+00 + Van der Waals : 0.112196E-05 0.528583E-06 -0.122762E-04 + ---------------------------------------------------------------- + Total forces( 314) : -0.112758E-02 -0.650756E-03 0.127038E-01 + atom # 315 + Hellmann-Feynman : -0.158627E-01 0.900705E-03 0.443164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363725E-05 0.530294E-05 -0.591584E-04 + Hartree pot. SCF incomplete : -0.185860E-07 -0.836421E-07 -0.444640E-07 + Pulay + GGA : 0.147053E-01 -0.470273E-03 -0.424875E+00 + Van der Waals : 0.382542E-06 0.974597E-06 0.550802E-04 + ---------------------------------------------------------------- + Total forces( 315) : -0.115342E-02 0.436626E-03 0.182848E-01 + atom # 316 + Hellmann-Feynman : -0.460625E-01 -0.866361E-01 -0.452670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255527E-04 0.262653E-04 0.182465E-03 + Hartree pot. SCF incomplete : 0.318291E-07 -0.102309E-07 0.195226E-06 + Pulay + GGA : 0.451242E-01 0.846855E-01 0.439376E+00 + Van der Waals : 0.105127E-04 0.217535E-05 0.233787E-04 + ---------------------------------------------------------------- + Total forces( 316) : -0.902161E-03 -0.192220E-02 -0.130887E-01 + atom # 317 + Hellmann-Feynman : 0.419138E-01 0.242180E-01 0.685118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269473E-05 -0.202810E-05 0.198433E-03 + Hartree pot. SCF incomplete : 0.605118E-07 0.378055E-07 -0.480399E-06 + Pulay + GGA : -0.407084E-01 -0.234939E-01 -0.669917E+00 + Van der Waals : -0.128645E-04 -0.863380E-05 0.328149E-03 + ---------------------------------------------------------------- + Total forces( 317) : 0.118992E-02 0.713471E-03 0.157279E-01 + atom # 318 + Hellmann-Feynman : -0.152328E-01 -0.663077E-01 -0.498214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207542E-04 0.248589E-04 0.711459E-04 + Hartree pot. SCF incomplete : -0.288338E-08 0.610844E-07 -0.387397E-06 + Pulay + GGA : 0.149128E-01 0.655765E-01 0.477836E+00 + Van der Waals : -0.462699E-05 0.450645E-05 -0.666278E-04 + ---------------------------------------------------------------- + Total forces( 318) : -0.345335E-03 -0.701845E-03 -0.203736E-01 + atom # 319 + Hellmann-Feynman : -0.518967E-01 -0.197917E+00 0.124607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614639E-05 0.315311E-04 -0.142742E-03 + Hartree pot. SCF incomplete : 0.951139E-07 -0.341861E-07 -0.283030E-07 + Pulay + GGA : 0.509792E-01 0.193436E+00 -0.127034E+00 + Van der Waals : -0.893995E-05 -0.378559E-05 0.734021E-04 + ---------------------------------------------------------------- + Total forces( 319) : -0.920149E-03 -0.445331E-02 -0.249592E-02 + atom # 320 + Hellmann-Feynman : -0.268198E-01 -0.155669E-01 -0.141743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471927E-03 0.318286E-03 0.503435E-02 + Hartree pot. SCF incomplete : -0.709982E-07 -0.430452E-07 0.835503E-06 + Pulay + GGA : 0.245663E-01 0.142624E-01 0.142433E+02 + Van der Waals : 0.199998E-03 0.525597E-04 -0.879842E-01 + ---------------------------------------------------------------- + Total forces( 320) : -0.158165E-02 -0.933713E-03 -0.139244E-01 + atom # 321 + Hellmann-Feynman : 0.840090E-01 0.934781E-01 0.219014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.413434E-04 0.333816E-04 0.141941E-02 + Hartree pot. SCF incomplete : 0.906604E-07 -0.314412E-07 0.216630E-06 + Pulay + GGA : -0.808704E-01 -0.889086E-01 -0.190180E+00 + Van der Waals : 0.436324E-05 -0.734374E-05 0.343803E-02 + ---------------------------------------------------------------- + Total forces( 321) : 0.318444E-02 0.459557E-02 0.336918E-01 + atom # 322 + Hellmann-Feynman : 0.336527E-01 0.470978E-01 -0.210580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176763E-03 0.954690E-03 -0.606807E-02 + Hartree pot. SCF incomplete : 0.367385E-07 0.208247E-07 -0.898630E-07 + Pulay + GGA : -0.355724E-01 -0.489883E-01 0.211126E+01 + Van der Waals : -0.797489E-04 0.113427E-04 -0.586496E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.182271E-02 -0.924417E-03 -0.592576E-01 + atom # 323 + Hellmann-Feynman : 0.545775E-02 -0.404421E-01 0.196937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204663E-03 -0.140440E-03 0.518309E-02 + Hartree pot. SCF incomplete : -0.667113E-07 0.277334E-06 -0.412602E-06 + Pulay + GGA : -0.578641E-02 0.392896E-01 -0.197599E+01 + Van der Waals : 0.492498E-04 -0.157947E-04 0.585906E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.748156E-04 -0.130850E-02 0.571563E-01 + atom # 324 + Hellmann-Feynman : -0.153093E+00 -0.568231E-02 0.144630E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397421E-03 0.179203E-03 -0.158876E-02 + Hartree pot. SCF incomplete : 0.534655E-08 -0.783919E-07 0.345020E-06 + Pulay + GGA : 0.147635E+00 0.577177E-02 -0.145257E+02 + Van der Waals : -0.843675E-04 -0.429578E-06 0.884866E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.514517E-02 0.268161E-03 0.242405E-01 + atom # 325 + Hellmann-Feynman : 0.919015E-01 -0.643220E-01 -0.714914E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230572E-04 0.117970E-04 0.861537E-04 + Hartree pot. SCF incomplete : -0.316148E-07 -0.121427E-08 -0.368192E-06 + Pulay + GGA : -0.894547E-01 0.624935E-01 0.735954E-01 + Van der Waals : -0.596825E-05 -0.362206E-05 -0.733521E-04 + ---------------------------------------------------------------- + Total forces( 325) : 0.241779E-02 -0.182036E-02 0.211649E-02 + atom # 326 + Hellmann-Feynman : 0.149520E-01 -0.467907E-01 -0.131729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863056E-05 -0.417079E-05 -0.147431E-02 + Hartree pot. SCF incomplete : 0.169335E-07 0.138751E-07 -0.617376E-06 + Pulay + GGA : -0.141088E-01 0.441919E-01 0.105748E+00 + Van der Waals : 0.481840E-06 0.522265E-06 -0.343070E-02 + ---------------------------------------------------------------- + Total forces( 326) : 0.852342E-03 -0.260243E-02 -0.308868E-01 + atom # 327 + Hellmann-Feynman : -0.609970E-01 -0.356921E-01 -0.728795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.789227E-05 0.109244E-04 -0.187572E-03 + Hartree pot. SCF incomplete : 0.113315E-07 -0.421801E-07 -0.387961E-06 + Pulay + GGA : 0.607396E-01 0.331873E-01 0.703683E+00 + Van der Waals : 0.270331E-05 0.320216E-05 -0.326694E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.246796E-03 -0.249074E-02 -0.256263E-01 + atom # 328 + Hellmann-Feynman : 0.507238E-01 -0.733311E-01 0.527001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198256E-04 0.266987E-05 -0.217775E-03 + Hartree pot. SCF incomplete : -0.616366E-07 -0.865492E-08 -0.805533E-06 + Pulay + GGA : -0.502746E-01 0.716379E-01 -0.513677E+00 + Van der Waals : -0.178814E-06 0.129645E-05 -0.186528E-04 + ---------------------------------------------------------------- + Total forces( 328) : 0.429056E-03 -0.168922E-02 0.130869E-01 + atom # 329 + Hellmann-Feynman : -0.717186E-02 -0.141766E-01 0.443160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.668425E-05 0.487236E-08 -0.591501E-04 + Hartree pot. SCF incomplete : -0.792843E-07 0.264335E-07 -0.430387E-07 + Pulay + GGA : 0.696553E-02 0.129583E-01 -0.424870E+00 + Van der Waals : 0.121372E-05 0.175870E-07 0.548580E-04 + ---------------------------------------------------------------- + Total forces( 329) : -0.198512E-03 -0.121821E-02 0.182851E-01 + atom # 330 + Hellmann-Feynman : -0.980389E-01 0.344213E-02 -0.452677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354076E-04 0.925646E-05 0.182451E-03 + Hartree pot. SCF incomplete : 0.585996E-08 0.329424E-07 0.196187E-06 + Pulay + GGA : 0.958811E-01 -0.327881E-02 0.439383E+00 + Van der Waals : 0.706879E-05 0.766097E-05 0.233395E-04 + ---------------------------------------------------------------- + Total forces( 330) : -0.211535E-02 0.180271E-03 -0.130881E-01 + atom # 331 + Hellmann-Feynman : 0.133621E+00 -0.228672E-01 0.586699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569214E-04 0.223076E-04 0.209576E-03 + Hartree pot. SCF incomplete : -0.162740E-06 0.423873E-07 -0.492927E-06 + Pulay + GGA : -0.127930E+00 0.213662E-01 -0.569257E+00 + Van der Waals : -0.124500E-04 0.389910E-05 0.333719E-03 + ---------------------------------------------------------------- + Total forces( 331) : 0.562179E-02 -0.147476E-02 0.179850E-01 + atom # 332 + Hellmann-Feynman : -0.650577E-01 0.199488E-01 -0.498232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108457E-04 -0.299001E-04 0.711775E-04 + Hartree pot. SCF incomplete : 0.601629E-07 -0.320340E-07 -0.389301E-06 + Pulay + GGA : 0.642633E-01 -0.198605E-01 0.477853E+00 + Van der Waals : 0.192743E-05 -0.611657E-05 -0.662765E-04 + ---------------------------------------------------------------- + Total forces( 332) : -0.781592E-03 0.522235E-04 -0.203737E-01 + atom # 333 + Hellmann-Feynman : -0.197340E+00 0.540311E-01 0.124612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308937E-04 -0.111703E-04 -0.142803E-03 + Hartree pot. SCF incomplete : 0.172774E-07 0.100777E-06 -0.281210E-07 + Pulay + GGA : 0.192994E+00 -0.525721E-01 -0.127038E+00 + Van der Waals : -0.796524E-05 -0.665567E-05 0.727245E-04 + ---------------------------------------------------------------- + Total forces( 333) : -0.432293E-02 0.144126E-02 -0.249539E-02 + atom # 334 + Hellmann-Feynman : 0.931597E-01 0.488158E-01 -0.141795E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775198E-03 0.347857E-03 0.534880E-02 + Hartree pot. SCF incomplete : -0.179562E-06 -0.355146E-07 0.679140E-06 + Pulay + GGA : -0.888554E-01 -0.454724E-01 0.142497E+02 + Van der Waals : -0.114044E-03 -0.805484E-04 -0.881719E-01 + ---------------------------------------------------------------- + Total forces( 334) : 0.496529E-02 0.361069E-02 -0.126173E-01 + atom # 335 + Hellmann-Feynman : 0.122959E+00 0.260019E-01 0.218999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494756E-04 0.191304E-04 0.141918E-02 + Hartree pot. SCF incomplete : 0.183709E-07 0.948994E-07 0.215885E-06 + Pulay + GGA : -0.117469E+00 -0.255074E-01 -0.190165E+00 + Van der Waals : -0.350256E-05 0.355127E-05 0.343473E-02 + ---------------------------------------------------------------- + Total forces( 335) : 0.553612E-02 0.517356E-03 0.336878E-01 + atom # 336 + Hellmann-Feynman : 0.577335E-01 0.530707E-02 -0.210588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907865E-03 -0.277781E-03 -0.604722E-02 + Hartree pot. SCF incomplete : 0.377919E-07 0.174233E-07 -0.903479E-07 + Pulay + GGA : -0.603420E-01 -0.604098E-02 0.211132E+01 + Van der Waals : -0.644850E-04 -0.224603E-04 -0.586578E-01 + ---------------------------------------------------------------- + Total forces( 336) : -0.176501E-02 -0.103412E-02 -0.592656E-01 + atom # 337 + Hellmann-Feynman : -0.482971E-01 -0.487217E-01 0.190874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153369E-03 -0.186378E-03 0.519142E-02 + Hartree pot. SCF incomplete : -0.734334E-07 0.261907E-07 -0.545930E-06 + Pulay + GGA : 0.457563E-01 0.478787E-01 -0.191939E+01 + Van der Waals : 0.411872E-04 -0.102292E-04 0.585651E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.234628E-02 -0.103967E-02 0.531058E-01 + atom # 338 + Hellmann-Feynman : -0.122334E+00 -0.147525E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396717E-03 -0.865592E-04 -0.149129E-02 + Hartree pot. SCF incomplete : 0.374550E-07 0.113485E-06 0.710460E-06 + Pulay + GGA : 0.117667E+00 0.143689E-01 -0.145172E+02 + Van der Waals : -0.816014E-04 0.271657E-04 0.885045E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.435163E-02 -0.442929E-03 0.264629E-01 + atom # 339 + Hellmann-Feynman : 0.731809E-02 -0.125813E+00 -0.151735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335869E-05 0.388168E-04 0.115314E-03 + Hartree pot. SCF incomplete : -0.473213E-07 0.145025E-06 -0.407659E-06 + Pulay + GGA : -0.768220E-02 0.123401E+00 0.148960E+00 + Van der Waals : -0.763182E-05 0.197629E-05 -0.792588E-04 + ---------------------------------------------------------------- + Total forces( 339) : -0.368432E-03 -0.237139E-02 -0.274000E-02 + atom # 340 + Hellmann-Feynman : 0.316798E-02 -0.191599E-01 -0.250061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208362E-04 0.168319E-04 -0.144214E-02 + Hartree pot. SCF incomplete : -0.996350E-07 -0.153642E-07 -0.741359E-06 + Pulay + GGA : -0.301940E-02 0.199852E-01 0.219199E+00 + Van der Waals : -0.477194E-05 -0.626042E-05 -0.342490E-02 + ---------------------------------------------------------------- + Total forces( 340) : 0.122876E-03 0.835817E-03 -0.357299E-01 + atom # 341 + Hellmann-Feynman : -0.460239E-01 -0.369860E-01 -0.682215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287665E-05 0.177748E-04 -0.216272E-03 + Hartree pot. SCF incomplete : -0.966381E-07 0.420591E-07 -0.348727E-06 + Pulay + GGA : 0.442238E-01 0.362665E-01 0.659652E+00 + Van der Waals : -0.205249E-05 0.452691E-05 -0.325397E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.180510E-02 -0.697122E-03 -0.231048E-01 + atom # 342 + Hellmann-Feynman : 0.140849E-01 -0.821094E-01 0.405669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828608E-05 0.196947E-04 -0.168759E-03 + Hartree pot. SCF incomplete : -0.156664E-08 0.133331E-08 -0.840672E-06 + Pulay + GGA : -0.134247E-01 0.800416E-01 -0.396700E+00 + Van der Waals : -0.945249E-05 -0.928360E-07 -0.230060E-04 + ---------------------------------------------------------------- + Total forces( 342) : 0.659037E-03 -0.204819E-02 0.877678E-02 + atom # 343 + Hellmann-Feynman : 0.189378E-01 0.674979E-02 0.417891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890740E-05 -0.315866E-05 -0.656877E-04 + Hartree pot. SCF incomplete : 0.180529E-07 0.413569E-07 -0.939664E-07 + Pulay + GGA : -0.186581E-01 -0.437254E-02 -0.402013E+00 + Van der Waals : 0.463316E-05 -0.868790E-05 0.708063E-04 + ---------------------------------------------------------------- + Total forces( 343) : 0.293225E-03 0.236544E-02 0.158832E-01 + atom # 344 + Hellmann-Feynman : 0.274690E-01 -0.938181E-01 -0.478743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159298E-04 0.306717E-04 0.169088E-03 + Hartree pot. SCF incomplete : 0.419939E-07 0.589279E-07 0.115151E-06 + Pulay + GGA : -0.263654E-01 0.920754E-01 0.465790E+00 + Van der Waals : -0.254834E-05 0.365384E-05 0.188969E-04 + ---------------------------------------------------------------- + Total forces( 344) : 0.111695E-02 -0.170834E-02 -0.127647E-01 + atom # 345 + Hellmann-Feynman : 0.336095E-01 -0.391769E-01 0.765746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322364E-06 -0.362234E-04 0.170083E-03 + Hartree pot. SCF incomplete : -0.897825E-08 0.225304E-07 -0.479588E-06 + Pulay + GGA : -0.325236E-01 0.371685E-01 -0.744300E+00 + Van der Waals : -0.100300E-04 -0.951701E-06 0.332583E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.107619E-02 -0.204553E-02 0.219482E-01 + atom # 346 + Hellmann-Feynman : -0.623247E-01 -0.139158E-01 -0.464704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219314E-04 0.213474E-06 0.647330E-04 + Hartree pot. SCF incomplete : 0.397560E-07 -0.616118E-09 -0.266225E-06 + Pulay + GGA : 0.596859E-01 0.156545E-01 0.445781E+00 + Van der Waals : 0.937248E-05 -0.404728E-05 -0.761372E-04 + ---------------------------------------------------------------- + Total forces( 346) : -0.260753E-02 0.173489E-02 -0.189340E-01 + atom # 347 + Hellmann-Feynman : 0.123468E-01 -0.379546E-01 0.129028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281585E-05 0.240215E-04 -0.134227E-03 + Hartree pot. SCF incomplete : -0.156972E-07 0.513132E-08 -0.607908E-07 + Pulay + GGA : -0.118223E-01 0.376727E-01 -0.131926E+00 + Van der Waals : -0.276172E-05 0.237582E-05 0.724666E-04 + ---------------------------------------------------------------- + Total forces( 347) : 0.518881E-03 -0.255471E-03 -0.295915E-02 + atom # 348 + Hellmann-Feynman : 0.124957E+00 -0.507419E-01 -0.142576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275325E-03 -0.216275E-02 0.933189E-02 + Hartree pot. SCF incomplete : 0.203326E-07 0.571930E-07 0.868759E-06 + Pulay + GGA : -0.126383E+00 0.547992E-01 0.143222E+02 + Van der Waals : 0.127967E-02 -0.378482E-03 -0.874997E-01 + ---------------------------------------------------------------- + Total forces( 348) : -0.421809E-03 0.151617E-02 -0.136155E-01 + atom # 349 + Hellmann-Feynman : 0.136384E+00 0.198589E-01 0.316184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722047E-04 0.335267E-04 0.126351E-02 + Hartree pot. SCF incomplete : -0.182661E-07 0.324964E-07 0.359932E-07 + Pulay + GGA : -0.132322E+00 -0.188092E-01 -0.282842E+00 + Van der Waals : -0.143772E-04 -0.107923E-04 0.339945E-02 + ---------------------------------------------------------------- + Total forces( 349) : 0.397544E-02 0.107255E-02 0.380046E-01 + atom # 350 + Hellmann-Feynman : 0.198650E+00 -0.544948E-01 -0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159031E-02 -0.187171E-02 -0.614499E-02 + Hartree pot. SCF incomplete : -0.684736E-08 0.804258E-07 -0.673336E-07 + Pulay + GGA : -0.187759E+00 0.516217E-01 0.189005E+01 + Van der Waals : 0.152610E-02 -0.220716E-03 -0.565733E-01 + ---------------------------------------------------------------- + Total forces( 350) : 0.140070E-01 -0.496546E-02 -0.474155E-01 + atom # 351 + Hellmann-Feynman : 0.496669E-01 -0.285226E-01 0.181348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.505056E-05 -0.157650E-04 0.529379E-02 + Hartree pot. SCF incomplete : -0.215140E-07 0.499176E-08 -0.276753E-06 + Pulay + GGA : -0.486712E-01 0.279452E-01 -0.182489E+01 + Van der Waals : 0.281583E-04 -0.157067E-04 0.585740E-01 + ---------------------------------------------------------------- + Total forces( 351) : 0.101874E-02 -0.608848E-03 0.524568E-01 + atom # 352 + Hellmann-Feynman : -0.219395E-01 0.127883E-01 0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251826E-03 -0.186153E-03 -0.183613E-02 + Hartree pot. SCF incomplete : -0.141645E-06 0.810974E-07 0.480814E-06 + Pulay + GGA : 0.210725E-01 -0.122862E-01 -0.146042E+02 + Van der Waals : -0.592736E-04 0.345063E-04 0.884738E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.674607E-03 0.350567E-03 0.283146E-01 + atom # 353 + Hellmann-Feynman : 0.797393E-02 -0.459516E-02 -0.583201E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522998E-05 -0.262350E-05 0.110338E-03 + Hartree pot. SCF incomplete : -0.658961E-07 0.409442E-07 -0.459315E-06 + Pulay + GGA : -0.857763E-02 0.493580E-02 0.600923E-01 + Van der Waals : -0.112580E-04 0.669321E-05 -0.858217E-04 + ---------------------------------------------------------------- + Total forces( 353) : -0.609794E-03 0.344758E-03 0.179622E-02 + atom # 354 + Hellmann-Feynman : -0.208012E-01 -0.372626E-01 -0.258678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175176E-04 -0.245858E-04 -0.144397E-02 + Hartree pot. SCF incomplete : 0.101120E-07 -0.160373E-07 -0.683417E-06 + Pulay + GGA : 0.195421E-01 0.358118E-01 0.227818E+00 + Van der Waals : 0.625164E-05 -0.692668E-05 -0.343132E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.123528E-02 -0.148234E-02 -0.357366E-01 + atom # 355 + Hellmann-Feynman : 0.446749E-01 -0.258079E-01 -0.633833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.885473E-05 -0.482528E-05 -0.229936E-03 + Hartree pot. SCF incomplete : -0.633358E-07 0.358608E-07 -0.450277E-06 + Pulay + GGA : -0.431774E-01 0.249143E-01 0.611850E+00 + Van der Waals : -0.716581E-05 0.416296E-05 -0.323546E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.149921E-02 -0.894298E-03 -0.225365E-01 + atom # 356 + Hellmann-Feynman : 0.980472E-01 -0.565965E-01 0.387009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238299E-04 0.135908E-04 -0.168963E-03 + Hartree pot. SCF incomplete : 0.166752E-07 -0.905096E-08 -0.754191E-06 + Pulay + GGA : -0.943062E-01 0.544377E-01 -0.379426E+00 + Van der Waals : -0.444149E-05 0.220694E-05 -0.295252E-04 + ---------------------------------------------------------------- + Total forces( 356) : 0.371276E-02 -0.214301E-02 0.738355E-02 + atom # 357 + Hellmann-Feynman : -0.650637E-02 -0.583746E-01 0.434368E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163555E-04 0.112672E-04 -0.636344E-04 + Hartree pot. SCF incomplete : 0.447552E-07 0.356826E-07 -0.234430E-07 + Pulay + GGA : 0.605545E-02 0.564288E-01 -0.416718E+00 + Van der Waals : -0.135730E-06 0.511042E-07 0.688617E-04 + ---------------------------------------------------------------- + Total forces( 357) : -0.434654E-03 -0.193448E-02 0.176549E-01 + atom # 358 + Hellmann-Feynman : -0.141376E-01 0.817025E-02 -0.379359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258471E-04 -0.148059E-04 0.138398E-03 + Hartree pot. SCF incomplete : 0.108491E-07 -0.714470E-08 0.163030E-06 + Pulay + GGA : 0.141773E-01 -0.819341E-02 0.368213E+00 + Van der Waals : -0.606783E-06 0.658856E-06 0.286263E-04 + ---------------------------------------------------------------- + Total forces( 358) : 0.649858E-04 -0.373148E-04 -0.109792E-01 + atom # 359 + Hellmann-Feynman : -0.644903E-03 0.376450E-03 0.605139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379464E-05 -0.251690E-05 0.227761E-03 + Hartree pot. SCF incomplete : -0.637956E-07 0.383998E-07 -0.297221E-06 + Pulay + GGA : 0.376783E-03 -0.194115E-03 -0.585035E+00 + Van der Waals : -0.563964E-05 0.363798E-05 0.305793E-03 + ---------------------------------------------------------------- + Total forces( 359) : -0.270029E-03 0.183495E-03 0.206375E-01 + atom # 360 + Hellmann-Feynman : -0.447613E-02 -0.247021E-01 -0.355814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134490E-04 0.898667E-05 0.460334E-04 + Hartree pot. SCF incomplete : -0.813083E-09 0.932890E-07 -0.413552E-06 + Pulay + GGA : 0.606392E-02 0.241833E-01 0.338384E+00 + Van der Waals : 0.225184E-05 0.369742E-05 -0.620591E-04 + ---------------------------------------------------------------- + Total forces( 360) : 0.160349E-02 -0.506112E-03 -0.174463E-01 + atom # 361 + Hellmann-Feynman : 0.203173E-01 -0.117081E-01 0.125672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149069E-04 -0.904991E-05 -0.144399E-03 + Hartree pot. SCF incomplete : -0.100610E-06 0.535949E-07 -0.911169E-07 + Pulay + GGA : -0.169238E-01 0.975761E-02 -0.124584E+00 + Van der Waals : -0.201711E-04 0.118974E-04 0.753999E-04 + ---------------------------------------------------------------- + Total forces( 361) : 0.338815E-02 -0.194760E-02 0.101898E-02 + atom # 362 + Hellmann-Feynman : 0.287964E-01 -0.167072E-01 -0.145489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141756E-03 -0.414060E-04 0.580003E-02 + Hartree pot. SCF incomplete : -0.218958E-06 0.123463E-06 0.763818E-06 + Pulay + GGA : -0.281847E-01 0.163507E-01 0.146053E+02 + Van der Waals : -0.110054E-03 0.643872E-04 -0.882844E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.643146E-03 -0.333445E-03 -0.260602E-01 + atom # 363 + Hellmann-Feynman : 0.689235E-01 -0.228617E-01 0.254955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638400E-04 0.103303E-06 0.138824E-02 + Hartree pot. SCF incomplete : 0.147150E-07 -0.436555E-07 0.160499E-06 + Pulay + GGA : -0.657066E-01 0.216778E-01 -0.225080E+00 + Van der Waals : -0.186110E-04 -0.342952E-05 0.342144E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.326222E-02 -0.118733E-02 0.346844E-01 + atom # 364 + Hellmann-Feynman : -0.113479E-01 0.643411E-02 -0.185443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134893E-02 -0.757615E-03 -0.665362E-02 + Hartree pot. SCF incomplete : 0.458745E-07 -0.301096E-07 -0.178255E-06 + Pulay + GGA : 0.128994E-01 -0.732845E-02 0.186916E+01 + Van der Waals : 0.166346E-03 -0.973985E-04 -0.586167E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.306681E-02 -0.174938E-02 -0.505451E-01 + atom # 365 + Hellmann-Feynman : 0.415844E-06 0.574832E-01 0.181346E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458649E-09 -0.246676E-04 0.529372E-02 + Hartree pot. SCF incomplete : 0.210373E-09 -0.313594E-07 -0.274879E-06 + Pulay + GGA : -0.433144E-06 -0.563364E-01 -0.182488E+01 + Van der Waals : 0.400336E-04 -0.365640E-04 0.585751E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.400161E-04 0.108554E-02 0.524566E-01 + atom # 366 + Hellmann-Feynman : 0.442465E-01 0.256207E-01 0.145771E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171312E-03 0.579941E-04 -0.213360E-02 + Hartree pot. SCF incomplete : -0.225504E-06 -0.130855E-06 0.329648E-06 + Pulay + GGA : -0.423882E-01 -0.245491E-01 -0.146335E+02 + Van der Waals : -0.384640E-04 0.196225E-04 0.884735E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.199087E-02 0.114911E-02 0.299094E-01 + atom # 367 + Hellmann-Feynman : 0.417402E-06 0.918653E-02 -0.583320E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492240E-09 0.637089E-05 0.110321E-03 + Hartree pot. SCF incomplete : -0.164082E-09 -0.733943E-07 -0.459273E-06 + Pulay + GGA : -0.394110E-06 -0.989139E-02 0.601034E-01 + Van der Waals : -0.125636E-06 -0.131872E-04 -0.857626E-04 + ---------------------------------------------------------------- + Total forces( 367) : -0.103000E-06 -0.711753E-03 0.179543E-02 + atom # 368 + Hellmann-Feynman : 0.413465E-06 0.134989E-04 -0.311962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498885E-09 0.626692E-07 -0.143605E-02 + Hartree pot. SCF incomplete : 0.106871E-09 -0.170125E-08 -0.282203E-06 + Pulay + GGA : -0.109914E-05 -0.545743E-04 0.283034E+00 + Van der Waals : 0.712958E-07 -0.254743E-06 -0.344831E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.614767E-06 -0.412693E-04 -0.338126E-01 + atom # 369 + Hellmann-Feynman : 0.706634E-01 0.407673E-01 -0.673653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202559E-05 0.150015E-05 -0.192488E-03 + Hartree pot. SCF incomplete : -0.586451E-07 -0.325333E-07 -0.368152E-06 + Pulay + GGA : -0.692873E-01 -0.400008E-01 0.651445E+00 + Van der Waals : 0.264319E-06 0.629256E-07 -0.300763E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.137830E-02 0.767968E-03 -0.227017E-01 + atom # 370 + Hellmann-Feynman : 0.420986E-06 0.113210E+00 0.387012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508370E-09 -0.275878E-04 -0.168955E-03 + Hartree pot. SCF incomplete : -0.491468E-10 0.215245E-07 -0.753776E-06 + Pulay + GGA : -0.444843E-06 -0.108887E+00 -0.379430E+00 + Van der Waals : -0.171371E-07 -0.516332E-05 -0.296634E-04 + ---------------------------------------------------------------- + Total forces( 370) : -0.415517E-07 0.428950E-02 0.738302E-02 + atom # 371 + Hellmann-Feynman : 0.414124E-06 0.467689E-05 0.343166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.495886E-09 -0.319306E-06 -0.365778E-04 + Hartree pot. SCF incomplete : -0.276766E-10 0.125727E-08 0.155636E-08 + Pulay + GGA : -0.111778E-05 -0.409876E-05 -0.328395E+00 + Van der Waals : -0.208444E-07 0.242120E-06 0.586163E-04 + ---------------------------------------------------------------- + Total forces( 371) : -0.725020E-06 0.502197E-06 0.147930E-01 + atom # 372 + Hellmann-Feynman : -0.274331E-02 -0.159133E-02 -0.363114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391050E-05 0.235820E-05 0.139469E-03 + Hartree pot. SCF incomplete : 0.167928E-07 0.945992E-08 0.289625E-06 + Pulay + GGA : 0.187311E-02 0.108991E-02 0.352984E+00 + Van der Waals : 0.446845E-06 0.266609E-06 0.365772E-04 + ---------------------------------------------------------------- + Total forces( 372) : -0.865830E-03 -0.498790E-03 -0.995358E-02 + atom # 373 + Hellmann-Feynman : 0.427156E-06 -0.702444E-03 0.605147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514140E-09 0.407624E-05 0.227616E-03 + Hartree pot. SCF incomplete : 0.237165E-09 -0.759831E-07 -0.301551E-06 + Pulay + GGA : -0.404559E-06 0.413363E-03 -0.585050E+00 + Van der Waals : -0.187442E-06 -0.641005E-05 0.306608E-03 + ---------------------------------------------------------------- + Total forces( 373) : -0.165121E-06 -0.291491E-03 0.206308E-01 + atom # 374 + Hellmann-Feynman : 0.415434E-06 -0.153742E-04 -0.296863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498623E-09 0.295402E-06 0.143758E-04 + Hartree pot. SCF incomplete : -0.116213E-09 0.820931E-09 -0.538493E-06 + Pulay + GGA : -0.112537E-05 0.147936E-04 0.278260E+00 + Van der Waals : 0.975625E-08 -0.274001E-06 -0.495195E-04 + ---------------------------------------------------------------- + Total forces( 374) : -0.700797E-06 -0.558423E-06 -0.186387E-01 + atom # 375 + Hellmann-Feynman : 0.373216E-01 0.215413E-01 0.104157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940390E-05 -0.582109E-05 -0.139324E-03 + Hartree pot. SCF incomplete : -0.225971E-08 -0.246423E-08 -0.159258E-06 + Pulay + GGA : -0.364358E-01 -0.210213E-01 -0.105570E+00 + Van der Waals : -0.112407E-04 -0.649491E-05 0.908180E-04 + ---------------------------------------------------------------- + Total forces( 375) : 0.865122E-03 0.507631E-03 -0.146143E-02 + atom # 376 + Hellmann-Feynman : 0.395826E-06 0.331058E-01 -0.145490E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.658487E-09 0.204517E-03 0.580037E-02 + Hartree pot. SCF incomplete : 0.136802E-09 -0.251149E-06 0.765087E-06 + Pulay + GGA : -0.367164E-06 -0.324080E-01 0.146054E+02 + Van der Waals : 0.386284E-04 -0.188087E-03 -0.882801E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.386565E-04 0.713926E-03 -0.260581E-01 + atom # 377 + Hellmann-Feynman : 0.416347E-06 -0.181266E-04 0.318523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515016E-09 0.923066E-08 0.142000E-02 + Hartree pot. SCF incomplete : -0.929388E-11 -0.195441E-08 0.155095E-06 + Pulay + GGA : -0.112101E-05 0.531029E-04 -0.286534E+00 + Van der Waals : -0.583607E-06 0.109168E-05 0.346288E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.128880E-05 0.360753E-04 0.368713E-01 + atom # 378 + Hellmann-Feynman : 0.235669E-01 0.134597E-01 -0.172896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132337E-03 0.958861E-04 -0.577499E-02 + Hartree pot. SCF incomplete : 0.586665E-07 0.306454E-07 -0.154006E-06 + Pulay + GGA : -0.204985E-01 -0.116876E-01 0.174175E+01 + Van der Waals : -0.765428E-04 0.292775E-05 -0.587764E-01 + ---------------------------------------------------------------- + Total forces( 378) : 0.312417E-02 0.187098E-02 -0.517614E-01 + atom # 379 + Hellmann-Feynman : -0.664658E-01 -0.172222E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.684470E-04 0.197762E-03 0.519122E-02 + Hartree pot. SCF incomplete : -0.100958E-07 -0.863135E-07 -0.544854E-06 + Pulay + GGA : 0.644682E-01 0.154388E-01 -0.191940E+01 + Van der Waals : 0.513008E-04 -0.275220E-04 0.585672E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.201478E-02 -0.161333E-02 0.531066E-01 + atom # 380 + Hellmann-Feynman : -0.400508E-06 -0.252163E-01 0.145459E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.656898E-09 0.249812E-03 -0.183575E-02 + Hartree pot. SCF incomplete : -0.405056E-10 -0.161345E-06 0.481373E-06 + Pulay + GGA : 0.777131E-06 0.242118E-01 -0.146042E+02 + Van der Waals : -0.370844E-04 -0.364059E-05 0.884725E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.367085E-04 -0.758509E-03 0.283158E-01 + atom # 381 + Hellmann-Feynman : -0.105295E+00 0.692294E-01 -0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.349563E-04 -0.160268E-04 0.115260E-03 + Hartree pot. SCF incomplete : 0.104854E-06 -0.114382E-06 -0.408823E-06 + Pulay + GGA : 0.103031E+00 -0.683512E-01 0.148972E+00 + Van der Waals : -0.195489E-05 -0.773250E-05 -0.790333E-04 + ---------------------------------------------------------------- + Total forces( 381) : -0.223074E-02 0.854351E-03 -0.274020E-02 + atom # 382 + Hellmann-Feynman : -0.426401E-01 0.641320E-03 -0.258654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124882E-04 0.274663E-04 -0.144392E-02 + Hartree pot. SCF incomplete : -0.458545E-08 0.155240E-07 -0.684247E-06 + Pulay + GGA : 0.407918E-01 -0.106855E-02 0.227794E+00 + Van der Waals : -0.324770E-05 0.871102E-05 -0.343174E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.186401E-02 -0.391038E-03 -0.357372E-01 + atom # 383 + Hellmann-Feynman : -0.370041E-06 0.515807E-01 -0.633829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494752E-09 0.105739E-04 -0.229916E-03 + Hartree pot. SCF incomplete : 0.699690E-10 -0.743248E-07 -0.448525E-06 + Pulay + GGA : 0.401142E-06 -0.498802E-01 0.611847E+00 + Van der Waals : -0.103428E-06 -0.869318E-05 -0.322676E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.727518E-07 0.170235E-02 -0.225353E-01 + atom # 384 + Hellmann-Feynman : -0.640591E-01 0.532303E-01 0.405662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213625E-04 -0.288828E-05 -0.168773E-03 + Hartree pot. SCF incomplete : 0.207550E-08 -0.173627E-08 -0.841866E-06 + Pulay + GGA : 0.625970E-01 -0.516228E-01 -0.396694E+00 + Van der Waals : -0.473500E-05 -0.794324E-05 -0.234834E-04 + ---------------------------------------------------------------- + Total forces( 384) : -0.144550E-02 0.159669E-02 0.877472E-02 + atom # 385 + Hellmann-Feynman : -0.538105E-01 0.235529E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182351E-04 0.800484E-05 -0.636052E-04 + Hartree pot. SCF incomplete : 0.539173E-07 0.192948E-07 -0.250928E-07 + Pulay + GGA : 0.519002E-01 -0.229698E-01 -0.416724E+00 + Van der Waals : -0.358111E-06 -0.371334E-06 0.690849E-04 + ---------------------------------------------------------------- + Total forces( 385) : -0.189240E-02 0.590838E-03 0.176547E-01 + atom # 386 + Hellmann-Feynman : -0.370281E-06 -0.163456E-01 -0.379351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521431E-09 0.299586E-04 0.138418E-03 + Hartree pot. SCF incomplete : -0.147261E-09 0.112096E-07 0.164775E-06 + Pulay + GGA : 0.451785E-06 0.163901E-01 0.368205E+00 + Van der Waals : -0.111036E-07 -0.646475E-06 0.284799E-04 + ---------------------------------------------------------------- + Total forces( 386) : 0.697318E-07 0.738277E-04 -0.109788E-01 + atom # 387 + Hellmann-Feynman : -0.171261E-01 0.487206E-01 0.765749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308200E-04 0.176078E-04 0.170030E-03 + Hartree pot. SCF incomplete : 0.163031E-07 -0.164027E-07 -0.476791E-06 + Pulay + GGA : 0.159053E-01 -0.467359E-01 -0.744309E+00 + Van der Waals : -0.669390E-05 -0.926408E-05 0.332826E-03 + ---------------------------------------------------------------- + Total forces( 387) : -0.125827E-02 0.199307E-02 0.219423E-01 + atom # 388 + Hellmann-Feynman : -0.236232E-01 0.846165E-02 -0.355810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142186E-04 0.769618E-05 0.460863E-04 + Hartree pot. SCF incomplete : 0.800375E-07 -0.499843E-07 -0.415171E-06 + Pulay + GGA : 0.239677E-01 -0.682509E-02 0.338380E+00 + Van der Waals : 0.411951E-05 0.292872E-06 -0.614334E-04 + ---------------------------------------------------------------- + Total forces( 388) : 0.362968E-03 0.164449E-02 -0.174452E-01 + atom # 389 + Hellmann-Feynman : -0.378919E-06 0.234431E-01 0.125672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507198E-09 0.168301E-04 -0.144361E-03 + Hartree pot. SCF incomplete : -0.217103E-09 -0.115979E-06 -0.925573E-07 + Pulay + GGA : 0.599313E-06 -0.195191E-01 -0.124586E+00 + Van der Waals : -0.759181E-08 -0.229026E-04 0.755482E-04 + ---------------------------------------------------------------- + Total forces( 389) : 0.212078E-06 0.391786E-02 0.101657E-02 + atom # 390 + Hellmann-Feynman : 0.187213E-01 0.133378E+00 -0.142579E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206796E-02 0.916778E-03 0.934895E-02 + Hartree pot. SCF incomplete : 0.626322E-07 -0.524966E-08 0.875189E-06 + Pulay + GGA : -0.158792E-01 -0.136670E+00 0.143224E+02 + Van der Waals : 0.355245E-03 0.131460E-02 -0.874653E-01 + ---------------------------------------------------------------- + Total forces( 390) : 0.112950E-02 -0.105993E-02 -0.135688E-01 + atom # 391 + Hellmann-Feynman : 0.147034E-01 0.711094E-01 0.254959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317818E-04 0.551486E-04 0.138800E-02 + Hartree pot. SCF incomplete : -0.321531E-07 0.342006E-07 0.160434E-06 + Pulay + GGA : -0.141562E-01 -0.676689E-01 -0.225085E+00 + Van der Waals : -0.140295E-04 -0.139703E-04 0.342406E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.564853E-03 0.348171E-02 0.346861E-01 + atom # 392 + Hellmann-Feynman : -0.379644E-06 -0.132626E-01 -0.185441E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456048E-09 0.157040E-02 -0.665583E-02 + Hartree pot. SCF incomplete : 0.128445E-10 0.529515E-07 -0.173237E-06 + Pulay + GGA : 0.544184E-06 0.150633E-01 0.186914E+01 + Van der Waals : -0.445480E-04 0.273797E-03 -0.586113E-01 + ---------------------------------------------------------------- + Total forces( 392) : -0.443839E-04 0.364488E-02 -0.505398E-01 + atom # 393 + Hellmann-Feynman : -0.830408E-02 -0.103336E+00 0.200714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121963E-04 0.239784E-03 0.491230E-02 + Hartree pot. SCF incomplete : -0.132109E-06 -0.967464E-07 -0.570413E-06 + Pulay + GGA : 0.726777E-02 0.988581E-01 -0.201648E+01 + Van der Waals : 0.411708E-04 -0.145872E-04 0.585305E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.983076E-03 -0.425281E-02 0.540995E-01 + atom # 394 + Hellmann-Feynman : -0.740174E-01 -0.983901E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158758E-03 0.325305E-03 -0.149093E-02 + Hartree pot. SCF incomplete : 0.115553E-06 -0.236677E-07 0.710841E-06 + Pulay + GGA : 0.713525E-01 0.945383E-01 -0.145172E+02 + Van der Waals : -0.555720E-04 -0.165249E-04 0.885032E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.256158E-02 -0.354304E-02 0.264611E-01 + atom # 395 + Hellmann-Feynman : 0.105821E+00 -0.563728E-01 -0.100955E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494751E-04 0.177303E-04 0.817308E-04 + Hartree pot. SCF incomplete : 0.515587E-07 -0.450258E-08 -0.496388E-06 + Pulay + GGA : -0.104086E+00 0.555375E-01 0.127638E-01 + Van der Waals : -0.449746E-05 -0.171612E-05 -0.673111E-04 + ---------------------------------------------------------------- + Total forces( 395) : 0.168067E-02 -0.819217E-03 0.268222E-02 + atom # 396 + Hellmann-Feynman : -0.150138E-01 0.123549E-01 -0.250062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.417926E-05 -0.265217E-04 -0.144214E-02 + Hartree pot. SCF incomplete : -0.616203E-07 -0.794414E-07 -0.741864E-06 + Pulay + GGA : 0.158398E-01 -0.127018E-01 0.219199E+00 + Van der Waals : -0.809028E-05 -0.320466E-06 -0.342541E-02 + ---------------------------------------------------------------- + Total forces( 396) : 0.822013E-03 -0.373799E-03 -0.357312E-01 + atom # 397 + Hellmann-Feynman : -0.550126E-01 -0.213994E-01 -0.682226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136035E-04 -0.108240E-04 -0.216279E-03 + Hartree pot. SCF incomplete : -0.116788E-07 -0.105403E-06 -0.349828E-06 + Pulay + GGA : 0.535149E-01 0.201559E-01 0.659663E+00 + Van der Waals : 0.228348E-05 -0.349861E-05 -0.325618E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.148176E-02 -0.125795E-02 -0.231051E-01 + atom # 398 + Hellmann-Feynman : 0.121393E+00 -0.110567E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520960E-04 0.104939E-04 -0.192385E-03 + Hartree pot. SCF incomplete : -0.293755E-07 -0.250226E-07 -0.835274E-06 + Pulay + GGA : -0.118294E+00 0.108058E-01 -0.483440E+00 + Van der Waals : -0.113592E-04 -0.679547E-05 -0.131345E-04 + ---------------------------------------------------------------- + Total forces( 398) : 0.303542E-02 -0.247231E-03 0.133917E-01 + atom # 399 + Hellmann-Feynman : 0.152997E-01 0.130371E-01 0.417892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203968E-05 0.876091E-05 -0.656603E-04 + Hartree pot. SCF incomplete : 0.449463E-07 -0.500242E-08 -0.919584E-07 + Pulay + GGA : -0.131013E-01 -0.139831E-01 -0.402015E+00 + Van der Waals : -0.512155E-05 0.830739E-05 0.716617E-04 + ---------------------------------------------------------------- + Total forces( 399) : 0.219533E-02 -0.928838E-03 0.158836E-01 + atom # 400 + Hellmann-Feynman : -0.675145E-01 0.707136E-01 -0.478720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343742E-04 -0.121559E-05 0.169028E-03 + Hartree pot. SCF incomplete : 0.742486E-07 0.726462E-08 0.113877E-06 + Pulay + GGA : 0.665574E-01 -0.688870E-01 0.465768E+00 + Van der Waals : 0.167089E-05 -0.435821E-05 0.187810E-04 + ---------------------------------------------------------------- + Total forces( 400) : -0.920901E-03 0.182108E-02 -0.127640E-01 + atom # 401 + Hellmann-Feynman : -0.841569E-01 0.505505E-01 0.775755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.430397E-05 -0.600546E-04 0.153522E-03 + Hartree pot. SCF incomplete : 0.234481E-07 -0.779341E-08 -0.352476E-06 + Pulay + GGA : 0.814063E-01 -0.490172E-01 -0.755970E+00 + Van der Waals : 0.661974E-06 0.371382E-05 0.336550E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.274565E-02 0.147699E-02 0.202746E-01 + atom # 402 + Hellmann-Feynman : -0.432116E-01 -0.470355E-01 -0.464699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108319E-04 0.195096E-04 0.647718E-04 + Hartree pot. SCF incomplete : 0.198021E-07 0.380740E-07 -0.270312E-06 + Pulay + GGA : 0.433970E-01 0.438812E-01 0.445776E+00 + Van der Waals : 0.125495E-05 0.990171E-05 -0.755064E-04 + ---------------------------------------------------------------- + Total forces( 402) : 0.197496E-03 -0.312480E-02 -0.189340E-01 + atom # 403 + Hellmann-Feynman : -0.266946E-01 0.296990E-01 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197718E-04 -0.150696E-04 -0.134204E-03 + Hartree pot. SCF incomplete : -0.220535E-08 -0.131211E-07 -0.626055E-07 + Pulay + GGA : 0.267061E-01 -0.290899E-01 -0.131927E+00 + Van der Waals : 0.597120E-06 -0.449798E-05 0.726088E-04 + ---------------------------------------------------------------- + Total forces( 403) : 0.318567E-04 0.589480E-03 -0.295914E-02 + atom # 404 + Hellmann-Feynman : 0.294952E-01 0.159895E+00 -0.148487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.692576E-03 0.350272E-02 0.220735E-02 + Hartree pot. SCF incomplete : 0.165699E-06 0.397496E-06 0.121839E-05 + Pulay + GGA : -0.437998E-01 -0.169520E+00 0.149000E+02 + Van der Waals : 0.705783E-02 0.811879E-02 -0.821907E-01 + ---------------------------------------------------------------- + Total forces( 404) : -0.655406E-02 0.199726E-02 -0.287108E-01 + atom # 405 + Hellmann-Feynman : 0.853885E-01 0.108158E+00 0.316187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765535E-05 -0.794325E-04 0.126325E-02 + Hartree pot. SCF incomplete : 0.191321E-07 -0.304297E-07 0.375719E-07 + Pulay + GGA : -0.824837E-01 -0.105102E+00 -0.282845E+00 + Van der Waals : -0.171414E-04 -0.590107E-05 0.340594E-02 + ---------------------------------------------------------------- + Total forces( 405) : 0.287996E-02 0.297076E-02 0.380106E-01 + atom # 406 + Hellmann-Feynman : 0.523700E-01 0.199034E+00 -0.187454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895818E-03 0.233423E-02 -0.624466E-02 + Hartree pot. SCF incomplete : 0.681458E-07 -0.503017E-07 -0.681190E-07 + Pulay + GGA : -0.493610E-01 -0.188152E+00 0.188996E+01 + Van der Waals : 0.531231E-03 0.150681E-02 -0.565601E-01 + ---------------------------------------------------------------- + Total forces( 406) : 0.264447E-02 0.147231E-01 -0.473919E-01 + atom # 407 + Hellmann-Feynman : -0.938048E-01 0.447221E-01 0.200710E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230262E-03 -0.137741E-03 0.491245E-02 + Hartree pot. SCF incomplete : -0.144035E-06 -0.729777E-07 -0.571567E-06 + Pulay + GGA : 0.894112E-01 -0.433858E-01 -0.201644E+01 + Van der Waals : 0.472748E-04 -0.257107E-04 0.585288E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.411625E-02 0.117272E-02 0.540974E-01 + atom # 408 + Hellmann-Feynman : -0.171042E-01 -0.972579E-02 0.145436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400425E-03 0.190185E-03 -0.107546E-02 + Hartree pot. SCF incomplete : 0.454809E-07 0.250961E-07 0.419357E-06 + Pulay + GGA : 0.153874E-01 0.873260E-02 -0.146007E+02 + Van der Waals : -0.780173E-04 0.172991E-06 0.885258E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.139440E-02 -0.802802E-03 0.303684E-01 + atom # 409 + Hellmann-Feynman : 0.408722E-02 0.119822E+00 -0.100894E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961633E-05 -0.511695E-04 0.817163E-04 + Hartree pot. SCF incomplete : 0.203865E-07 0.488504E-07 -0.496519E-06 + Pulay + GGA : -0.393541E-02 -0.117915E+00 0.127584E-01 + Van der Waals : -0.440956E-05 -0.260670E-05 -0.675625E-04 + ---------------------------------------------------------------- + Total forces( 409) : 0.137807E-03 0.185294E-02 0.268272E-02 + atom # 410 + Hellmann-Feynman : -0.580828E-01 -0.335186E-01 -0.267218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823200E-05 -0.479340E-05 -0.146396E-02 + Hartree pot. SCF incomplete : -0.192249E-06 -0.111793E-06 -0.761675E-06 + Pulay + GGA : 0.563174E-01 0.324576E-01 0.234991E+00 + Van der Waals : -0.712221E-05 -0.429928E-05 -0.341844E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.178088E-02 -0.107020E-02 -0.371109E-01 + atom # 411 + Hellmann-Feynman : 0.221632E-01 0.127790E-01 -0.687781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262194E-04 -0.147302E-04 -0.208013E-03 + Hartree pot. SCF incomplete : -0.809013E-07 -0.458723E-07 -0.266605E-06 + Pulay + GGA : -0.218227E-01 -0.126120E-01 0.664695E+00 + Van der Waals : -0.539777E-05 -0.282653E-05 -0.326285E-03 + ---------------------------------------------------------------- + Total forces( 411) : 0.308841E-03 0.149390E-03 -0.236206E-01 + atom # 412 + Hellmann-Feynman : 0.511202E-01 0.110667E+00 0.497033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167848E-04 -0.506768E-04 -0.192401E-03 + Hartree pot. SCF incomplete : -0.396492E-07 -0.125008E-07 -0.838971E-06 + Pulay + GGA : -0.497888E-01 -0.107854E+00 -0.483436E+00 + Van der Waals : -0.116949E-04 -0.636848E-05 -0.128809E-04 + ---------------------------------------------------------------- + Total forces( 412) : 0.130290E-02 0.275533E-02 0.133915E-01 + atom # 413 + Hellmann-Feynman : 0.347424E-01 0.200781E-01 0.423406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293138E-05 -0.199299E-05 -0.679071E-04 + Hartree pot. SCF incomplete : 0.757621E-07 0.425742E-07 -0.388736E-08 + Pulay + GGA : -0.334722E-01 -0.193442E-01 -0.404846E+00 + Van der Waals : 0.256204E-05 0.151896E-05 0.653823E-04 + ---------------------------------------------------------------- + Total forces( 413) : 0.126984E-02 0.733541E-03 0.185582E-01 + atom # 414 + Hellmann-Feynman : 0.490745E-01 0.283427E-01 -0.509209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.817603E-05 -0.443488E-05 0.186008E-03 + Hartree pot. SCF incomplete : 0.444843E-07 0.269705E-07 0.289912E-06 + Pulay + GGA : -0.488571E-01 -0.282169E-01 0.496179E+00 + Van der Waals : -0.129101E-05 -0.894125E-06 0.152581E-04 + ---------------------------------------------------------------- + Total forces( 414) : 0.207973E-03 0.120504E-03 -0.128285E-01 + atom # 415 + Hellmann-Feynman : 0.168483E-02 -0.981281E-01 0.775771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493825E-04 0.330048E-04 0.153498E-03 + Hartree pot. SCF incomplete : 0.418210E-08 0.249789E-07 -0.352814E-06 + Pulay + GGA : -0.175684E-02 0.950226E-01 -0.755985E+00 + Van der Waals : 0.332787E-05 -0.216873E-05 0.334396E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.118065E-03 -0.307464E-02 0.202731E-01 + atom # 416 + Hellmann-Feynman : -0.332356E-01 -0.191825E-01 -0.470870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129186E-05 0.109808E-05 0.422188E-04 + Hartree pot. SCF incomplete : -0.375793E-07 -0.219079E-07 -0.250509E-06 + Pulay + GGA : 0.328248E-01 0.189467E-01 0.451291E+00 + Van der Waals : 0.689359E-05 0.409919E-05 -0.723807E-04 + ---------------------------------------------------------------- + Total forces( 416) : -0.402635E-03 -0.230603E-03 -0.196095E-01 + atom # 417 + Hellmann-Feynman : 0.104494E+00 0.603390E-01 0.512023E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213328E-04 -0.126555E-04 -0.136227E-03 + Hartree pot. SCF incomplete : 0.404692E-08 0.197404E-08 0.472916E-07 + Pulay + GGA : -0.102055E+00 -0.589227E-01 -0.543001E-01 + Van der Waals : 0.180511E-06 -0.428922E-06 0.745599E-04 + ---------------------------------------------------------------- + Total forces( 417) : 0.241827E-02 0.140322E-02 -0.315936E-02 + atom # 418 + Hellmann-Feynman : 0.153272E+00 -0.548366E-01 -0.148488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335594E-02 -0.106663E-02 0.216797E-02 + Hartree pot. SCF incomplete : 0.426165E-06 -0.577839E-07 0.122153E-05 + Pulay + GGA : -0.168720E+00 0.472873E-01 0.149002E+02 + Van der Waals : 0.104995E-01 0.181035E-02 -0.822868E-01 + ---------------------------------------------------------------- + Total forces( 418) : -0.159192E-02 -0.680559E-02 -0.287289E-01 + atom # 419 + Hellmann-Feynman : -0.491760E-01 -0.283843E-01 0.373590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616989E-04 0.356948E-04 0.146001E-02 + Hartree pot. SCF incomplete : 0.138523E-07 0.863637E-08 0.207540E-06 + Pulay + GGA : 0.457630E-01 0.264558E-01 -0.346683E+00 + Van der Waals : -0.345460E-04 -0.246257E-04 0.335666E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.338580E-02 -0.191747E-02 0.317246E-01 + atom # 420 + Hellmann-Feynman : 0.407251E+00 0.235018E+00 -0.147317E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119419E-02 0.701847E-03 -0.275575E-02 + Hartree pot. SCF incomplete : -0.238319E-07 -0.150059E-07 -0.138055E-06 + Pulay + GGA : -0.399719E+00 -0.230662E+00 0.147592E+01 + Van der Waals : 0.291095E-02 0.168440E-02 -0.524733E-01 + ---------------------------------------------------------------- + Total forces( 420) : 0.116376E-01 0.674233E-02 -0.524809E-01 + atom # 421 + Hellmann-Feynman : -0.106711E+00 0.617867E-01 0.190679E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195652E-03 -0.131687E-03 0.496445E-02 + Hartree pot. SCF incomplete : -0.718817E-07 0.387807E-07 -0.550979E-06 + Pulay + GGA : 0.101717E+00 -0.589059E-01 -0.191838E+01 + Van der Waals : 0.486502E-04 -0.282291E-04 0.585212E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.474999E-02 0.272095E-02 0.518991E-01 + atom # 422 + Hellmann-Feynman : -0.275746E-01 0.160255E-01 0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350587E-03 -0.243275E-03 -0.265106E-03 + Hartree pot. SCF incomplete : 0.828794E-07 -0.466245E-07 0.917993E-06 + Pulay + GGA : 0.260841E-01 -0.151667E-01 -0.146133E+02 + Van der Waals : -0.580577E-04 0.337784E-04 0.885442E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.119786E-02 0.649258E-03 0.291531E-01 + atom # 423 + Hellmann-Feynman : 0.708801E-01 -0.409184E-01 0.335559E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272801E-04 0.160509E-04 0.668048E-04 + Hartree pot. SCF incomplete : -0.371476E-07 0.242923E-07 -0.526387E-06 + Pulay + GGA : -0.699362E-01 0.403655E-01 -0.291134E-01 + Van der Waals : 0.218105E-05 -0.115726E-05 -0.714779E-04 + ---------------------------------------------------------------- + Total forces( 423) : 0.918859E-03 -0.537975E-03 0.443733E-02 + atom # 424 + Hellmann-Feynman : -0.480580E-01 -0.236985E-01 -0.178580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246611E-04 0.120672E-05 -0.146313E-02 + Hartree pot. SCF incomplete : -0.125510E-06 0.166838E-07 -0.101248E-05 + Pulay + GGA : 0.449583E-01 0.220116E-01 0.149099E+00 + Van der Waals : -0.339898E-05 -0.116606E-06 -0.342177E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.312786E-02 -0.168582E-02 -0.343669E-01 + atom # 425 + Hellmann-Feynman : -0.878807E-01 0.507306E-01 -0.772692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126305E-05 0.111029E-05 -0.202280E-03 + Hartree pot. SCF incomplete : -0.351196E-07 0.202194E-07 -0.427599E-06 + Pulay + GGA : 0.849358E-01 -0.490591E-01 0.743522E+00 + Van der Waals : 0.285822E-06 -0.469655E-07 -0.326461E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.294591E-02 0.167259E-02 -0.296990E-01 + atom # 426 + Hellmann-Feynman : 0.137387E+00 -0.793349E-01 0.517401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326555E-04 0.186069E-04 -0.209067E-03 + Hartree pot. SCF incomplete : -0.880835E-07 0.518239E-07 -0.812550E-06 + Pulay + GGA : -0.133705E+00 0.772099E-01 -0.502451E+00 + Van der Waals : -0.947095E-05 0.548241E-05 -0.178677E-04 + ---------------------------------------------------------------- + Total forces( 426) : 0.363997E-02 -0.210083E-02 0.147225E-01 + atom # 427 + Hellmann-Feynman : 0.551088E-02 0.233455E-01 0.435551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118289E-04 -0.663549E-05 -0.614175E-04 + Hartree pot. SCF incomplete : 0.109558E-06 0.353223E-08 -0.119690E-06 + Pulay + GGA : -0.502426E-02 -0.240120E-01 -0.418231E+00 + Van der Waals : 0.115102E-04 0.743920E-06 0.699896E-04 + ---------------------------------------------------------------- + Total forces( 427) : 0.510070E-03 -0.672381E-03 0.173282E-01 + atom # 428 + Hellmann-Feynman : -0.574597E-01 0.331819E-01 -0.533339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145870E-04 -0.816783E-05 0.184097E-03 + Hartree pot. SCF incomplete : -0.633497E-07 0.370317E-07 0.213190E-06 + Pulay + GGA : 0.560751E-01 -0.323825E-01 0.518168E+00 + Van der Waals : 0.576550E-05 -0.311056E-05 -0.568361E-05 + ---------------------------------------------------------------- + Total forces( 428) : -0.136428E-02 0.788104E-03 -0.149929E-01 + atom # 429 + Hellmann-Feynman : 0.219294E-02 -0.124709E-02 0.827717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107398E-04 0.578749E-05 0.105383E-03 + Hartree pot. SCF incomplete : -0.115608E-07 0.578682E-08 -0.309361E-06 + Pulay + GGA : -0.306656E-02 0.177912E-02 -0.802832E+00 + Van der Waals : 0.120275E-04 -0.400033E-05 0.335343E-03 + ---------------------------------------------------------------- + Total forces( 429) : -0.872343E-03 0.533832E-03 0.253255E-01 + atom # 430 + Hellmann-Feynman : 0.654090E-01 -0.187695E-01 -0.504175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607555E-05 0.118190E-05 0.651139E-04 + Hartree pot. SCF incomplete : -0.198553E-07 0.215318E-07 -0.407790E-06 + Pulay + GGA : -0.629879E-01 0.174919E-01 0.482784E+00 + Van der Waals : 0.109687E-05 -0.412242E-05 -0.638659E-04 + ---------------------------------------------------------------- + Total forces( 430) : 0.241611E-02 -0.128044E-02 -0.213902E-01 + atom # 431 + Hellmann-Feynman : -0.453580E-01 0.262124E-01 0.125461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393768E-04 -0.231202E-04 -0.105040E-03 + Hartree pot. SCF incomplete : 0.366456E-08 -0.975209E-09 -0.138331E-07 + Pulay + GGA : 0.441635E-01 -0.255141E-01 -0.125200E+00 + Van der Waals : 0.528098E-05 -0.356439E-05 0.795287E-04 + ---------------------------------------------------------------- + Total forces( 431) : -0.114989E-02 0.671614E-03 0.235238E-03 + atom # 432 + Hellmann-Feynman : 0.952334E+00 -0.549775E+00 -0.133347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.526280E-02 -0.300960E-02 0.405788E-03 + Hartree pot. SCF incomplete : 0.149389E-06 -0.871317E-07 0.121161E-05 + Pulay + GGA : -0.920346E+00 0.531372E+00 0.134873E+02 + Van der Waals : 0.948803E-02 -0.547993E-02 -0.787123E-01 + ---------------------------------------------------------------- + Total forces( 432) : 0.467392E-01 -0.268923E-01 0.741999E-01 + atom # 433 + Hellmann-Feynman : -0.308444E+00 -0.141633E+00 0.179594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270189E-03 -0.448524E-03 0.123685E-02 + Hartree pot. SCF incomplete : -0.163506E-07 -0.347642E-07 0.959503E-07 + Pulay + GGA : 0.300795E+00 0.135854E+00 -0.161454E+00 + Van der Waals : 0.171573E-04 0.518232E-04 0.325477E-02 + ---------------------------------------------------------------- + Total forces( 433) : -0.790200E-02 -0.617546E-02 0.226311E-01 + atom # 434 + Hellmann-Feynman : -0.443750E+00 0.256011E+00 -0.313769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454597E-02 -0.259346E-02 -0.883058E-02 + Hartree pot. SCF incomplete : -0.710130E-07 0.405898E-07 -0.467748E-06 + Pulay + GGA : 0.404911E+00 -0.233589E+00 0.299704E+01 + Van der Waals : 0.379269E-02 -0.220240E-02 -0.429708E-01 + ---------------------------------------------------------------- + Total forces( 434) : -0.304998E-01 0.176262E-01 -0.192450E+00 + atom # 435 + Hellmann-Feynman : 0.181791E-01 0.663904E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221946E-03 -0.678085E-04 0.519132E-02 + Hartree pot. SCF incomplete : -0.643462E-07 0.430797E-07 -0.546858E-06 + Pulay + GGA : -0.187220E-01 -0.637727E-01 -0.191940E+01 + Van der Waals : 0.292620E-04 -0.307550E-04 0.585652E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.291770E-03 0.251919E-02 0.531051E-01 + atom # 436 + Hellmann-Feynman : -0.483122E-01 0.113474E+00 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237883E-03 -0.361318E-03 -0.149129E-02 + Hartree pot. SCF incomplete : -0.797308E-07 -0.912640E-07 0.715427E-06 + Pulay + GGA : 0.463101E-01 -0.109239E+00 -0.145172E+02 + Van der Waals : -0.641114E-04 0.574672E-04 0.885048E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.182848E-02 0.393045E-02 0.264626E-01 + atom # 437 + Hellmann-Feynman : 0.112596E+00 0.565514E-01 -0.151757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315955E-04 -0.217053E-04 0.115263E-03 + Hartree pot. SCF incomplete : -0.149686E-06 -0.322291E-07 -0.408138E-06 + Pulay + GGA : -0.110697E+00 -0.550418E-01 0.148980E+00 + Van der Waals : -0.588765E-05 0.512638E-05 -0.791600E-04 + ---------------------------------------------------------------- + Total forces( 437) : 0.186163E-02 0.149298E-02 -0.274117E-02 + atom # 438 + Hellmann-Feynman : 0.135633E-01 -0.782834E-02 -0.141904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140804E-04 0.805561E-05 -0.145757E-02 + Hartree pot. SCF incomplete : 0.102753E-08 -0.376248E-08 -0.100175E-05 + Pulay + GGA : -0.137028E-01 0.786705E-02 0.115641E+00 + Van der Waals : -0.272134E-05 0.131915E-05 -0.342061E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.156336E-03 0.480802E-04 -0.311425E-01 + atom # 439 + Hellmann-Feynman : 0.900241E-02 0.583056E-01 -0.682218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165039E-04 -0.577600E-05 -0.216307E-03 + Hartree pot. SCF incomplete : -0.848673E-07 0.620663E-07 -0.347862E-06 + Pulay + GGA : -0.930464E-02 -0.564307E-01 0.659656E+00 + Van der Waals : -0.492164E-05 -0.271782E-06 -0.325055E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.323745E-03 0.186888E-02 -0.231038E-01 + atom # 440 + Hellmann-Feynman : 0.781199E-01 0.288556E-01 0.405664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130616E-04 -0.172497E-04 -0.168804E-03 + Hartree pot. SCF incomplete : -0.207166E-08 0.124868E-08 -0.839870E-06 + Pulay + GGA : -0.759984E-01 -0.283900E-01 -0.396696E+00 + Van der Waals : -0.469951E-05 0.803546E-05 -0.234050E-04 + ---------------------------------------------------------------- + Total forces( 440) : 0.210379E-02 0.456393E-03 0.877495E-02 + atom # 441 + Hellmann-Feynman : 0.663635E-01 -0.383122E-01 0.455589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271973E-05 0.114338E-05 -0.720748E-04 + Hartree pot. SCF incomplete : 0.267894E-07 -0.133661E-07 -0.104043E-06 + Pulay + GGA : -0.656865E-01 0.379220E-01 -0.438133E+00 + Van der Waals : 0.815864E-05 -0.447786E-05 0.797911E-04 + ---------------------------------------------------------------- + Total forces( 441) : 0.682472E-03 -0.393560E-03 0.174632E-01 + atom # 442 + Hellmann-Feynman : 0.949844E-01 0.231031E-01 -0.478711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184421E-04 -0.288590E-04 0.169029E-03 + Hartree pot. SCF incomplete : -0.291334E-07 -0.705235E-07 0.110116E-06 + Pulay + GGA : -0.929237E-01 -0.231880E-01 0.465761E+00 + Van der Waals : -0.444162E-05 0.615786E-06 0.186560E-04 + ---------------------------------------------------------------- + Total forces( 442) : 0.203772E-02 -0.113263E-03 -0.127627E-01 + atom # 443 + Hellmann-Feynman : 0.507451E-01 -0.951048E-02 0.765742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310970E-04 0.173321E-04 0.170012E-03 + Hartree pot. SCF incomplete : -0.235748E-07 -0.708258E-08 -0.476542E-06 + Pulay + GGA : -0.484377E-01 0.961728E-02 -0.744293E+00 + Van der Waals : -0.354748E-05 0.100823E-04 0.332055E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.233493E-02 0.134206E-03 0.219499E-01 + atom # 444 + Hellmann-Feynman : -0.189748E-01 0.109564E-01 -0.483819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195656E-05 0.148810E-05 0.604568E-04 + Hartree pot. SCF incomplete : -0.155247E-07 0.125221E-07 -0.304951E-06 + Pulay + GGA : 0.172387E-01 -0.995318E-02 0.462005E+00 + Van der Waals : -0.669487E-07 -0.325278E-06 -0.666648E-04 + ---------------------------------------------------------------- + Total forces( 444) : -0.173809E-02 0.100441E-02 -0.218214E-01 + atom # 445 + Hellmann-Feynman : 0.390460E-01 0.828717E-02 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225723E-04 -0.101874E-04 -0.134166E-03 + Hartree pot. SCF incomplete : -0.106867E-07 0.669324E-08 -0.627591E-07 + Pulay + GGA : -0.385331E-01 -0.858867E-02 -0.131926E+00 + Van der Waals : -0.338047E-05 0.180424E-05 0.735460E-04 + ---------------------------------------------------------------- + Total forces( 445) : 0.487013E-03 -0.309882E-03 -0.295748E-02 + atom # 446 + Hellmann-Feynman : 0.106260E+00 -0.831591E-01 -0.142578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176280E-02 0.140696E-02 0.932879E-02 + Hartree pot. SCF incomplete : -0.356344E-07 -0.518678E-07 0.868499E-06 + Pulay + GGA : -0.110488E+00 0.823401E-01 0.143224E+02 + Van der Waals : 0.964338E-03 -0.918369E-03 -0.874989E-01 + ---------------------------------------------------------------- + Total forces( 446) : -0.150154E-02 -0.330540E-03 -0.135903E-01 + atom # 447 + Hellmann-Feynman : 0.733431E-01 -0.423634E-01 0.241605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255821E-03 0.147344E-03 0.124341E-02 + Hartree pot. SCF incomplete : -0.337070E-08 0.190646E-08 0.140933E-06 + Pulay + GGA : -0.705369E-01 0.407856E-01 -0.216420E+00 + Van der Waals : -0.149075E-04 0.788842E-05 0.334956E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.253550E-02 -0.142258E-02 0.297781E-01 + atom # 448 + Hellmann-Feynman : 0.146335E+00 -0.145062E+00 -0.187471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243433E-02 -0.416020E-03 -0.617431E-02 + Hartree pot. SCF incomplete : -0.756472E-07 -0.421749E-07 -0.674190E-07 + Pulay + GGA : -0.138400E+00 0.137075E+00 0.189004E+01 + Van der Waals : 0.938158E-03 -0.121904E-02 -0.565675E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.113077E-01 -0.962209E-02 -0.474041E-01 + atom # 449 + Hellmann-Feynman : 0.751116E-01 0.435044E-01 0.203126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449515E-04 -0.447533E-04 0.516665E-02 + Hartree pot. SCF incomplete : 0.876311E-09 -0.392048E-08 -0.464027E-06 + Pulay + GGA : -0.717238E-01 -0.415520E-01 -0.203575E+01 + Van der Waals : 0.171354E-04 -0.359098E-04 0.585983E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.336008E-02 0.187177E-02 0.592764E-01 + atom # 450 + Hellmann-Feynman : -0.650006E-01 0.103630E+00 0.141816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327606E-04 -0.248280E-03 -0.235798E-02 + Hartree pot. SCF incomplete : -0.119337E-06 0.996814E-07 0.852929E-06 + Pulay + GGA : 0.632130E-01 -0.100198E+00 -0.142542E+02 + Van der Waals : -0.377263E-04 0.444890E-04 0.884678E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.179270E-02 0.322791E-02 0.135704E-01 + atom # 451 + Hellmann-Feynman : 0.876131E-01 0.505683E-01 -0.109092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.577345E-05 -0.295931E-05 0.100428E-03 + Hartree pot. SCF incomplete : -0.120821E-06 -0.670592E-07 -0.365397E-06 + Pulay + GGA : -0.853139E-01 -0.492487E-01 0.108542E+00 + Van der Waals : -0.642715E-05 -0.363757E-05 -0.760308E-04 + ---------------------------------------------------------------- + Total forces( 451) : 0.228687E-02 0.131288E-02 -0.526261E-03 + atom # 452 + Hellmann-Feynman : 0.218590E-01 0.366233E-01 -0.258638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299776E-04 -0.291083E-05 -0.144391E-02 + Hartree pot. SCF incomplete : 0.161498E-07 -0.399877E-08 -0.683376E-06 + Pulay + GGA : -0.212697E-01 -0.348725E-01 0.227778E+00 + Van der Waals : 0.917151E-05 -0.234579E-05 -0.343136E-02 + ---------------------------------------------------------------- + Total forces( 452) : 0.628471E-03 0.174550E-02 -0.357359E-01 + atom # 453 + Hellmann-Feynman : 0.347854E-01 -0.378281E-02 -0.677119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141126E-04 0.209997E-04 -0.212842E-03 + Hartree pot. SCF incomplete : -0.264071E-07 0.105984E-06 -0.379149E-06 + Pulay + GGA : -0.343762E-01 0.340455E-02 0.655600E+00 + Van der Waals : -0.220863E-05 -0.894319E-06 -0.325177E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.421152E-03 -0.358048E-03 -0.220575E-01 + atom # 454 + Hellmann-Feynman : 0.525886E-01 0.303625E-01 0.394767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146791E-05 0.706139E-06 -0.176893E-03 + Hartree pot. SCF incomplete : -0.369778E-07 -0.201443E-07 -0.690375E-06 + Pulay + GGA : -0.502873E-01 -0.290321E-01 -0.385293E+00 + Van der Waals : -0.821564E-06 -0.698663E-06 -0.297322E-04 + ---------------------------------------------------------------- + Total forces( 454) : 0.230193E-02 0.133043E-02 0.926680E-02 + atom # 455 + Hellmann-Feynman : 0.472994E-01 0.348344E-01 0.434374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187815E-05 -0.203269E-04 -0.636146E-04 + Hartree pot. SCF incomplete : -0.754221E-08 -0.573349E-07 -0.227323E-07 + Pulay + GGA : -0.458401E-01 -0.334709E-01 -0.416724E+00 + Van der Waals : 0.173097E-06 0.510711E-06 0.690199E-04 + ---------------------------------------------------------------- + Total forces( 455) : 0.145762E-02 0.134359E-02 0.176549E-01 + atom # 456 + Hellmann-Feynman : 0.790959E-01 -0.504385E-01 -0.389510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107251E-04 0.295015E-04 0.154792E-03 + Hartree pot. SCF incomplete : -0.298949E-07 0.817310E-07 0.264669E-06 + Pulay + GGA : -0.770849E-01 0.494667E-01 0.379565E+00 + Van der Waals : -0.658714E-05 -0.634237E-05 0.297883E-04 + ---------------------------------------------------------------- + Total forces( 456) : 0.199368E-02 -0.948511E-03 -0.976038E-02 + atom # 457 + Hellmann-Feynman : 0.329995E-02 0.194231E-02 0.584650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570897E-04 0.327356E-04 0.235354E-03 + Hartree pot. SCF incomplete : -0.220052E-07 -0.138182E-07 -0.378238E-06 + Pulay + GGA : -0.343539E-02 -0.199412E-02 -0.561672E+00 + Van der Waals : -0.259624E-05 -0.175015E-05 0.322879E-03 + ---------------------------------------------------------------- + Total forces( 457) : -0.809644E-04 -0.208339E-04 0.235364E-01 + atom # 458 + Hellmann-Feynman : 0.191469E-01 0.162026E-01 -0.355812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778869E-06 -0.156992E-04 0.460304E-04 + Hartree pot. SCF incomplete : -0.831695E-07 -0.456474E-07 -0.414304E-06 + Pulay + GGA : -0.179037E-01 -0.173196E-01 0.338381E+00 + Van der Waals : -0.192496E-05 -0.373066E-05 -0.617906E-04 + ---------------------------------------------------------------- + Total forces( 458) : 0.124047E-02 -0.113651E-02 -0.174470E-01 + atom # 459 + Hellmann-Feynman : 0.529700E-01 0.106223E-01 0.241183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191709E-04 0.293870E-04 -0.136482E-03 + Hartree pot. SCF incomplete : -0.460787E-07 -0.158600E-07 -0.132300E-06 + Pulay + GGA : -0.501783E-01 -0.105555E-01 -0.237097E+00 + Van der Waals : -0.160937E-04 0.616611E-05 0.895021E-04 + ---------------------------------------------------------------- + Total forces( 459) : 0.275636E-02 0.102297E-03 0.403902E-02 + atom # 460 + Hellmann-Feynman : 0.967602E-01 0.557541E-01 -0.142219E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.858629E-04 0.900028E-04 0.591644E-02 + Hartree pot. SCF incomplete : -0.227419E-07 -0.133903E-07 0.534922E-06 + Pulay + GGA : -0.954304E-01 -0.549884E-01 0.142895E+02 + Van der Waals : 0.158939E-04 -0.323287E-04 -0.882760E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.143152E-02 0.823391E-03 -0.147985E-01 + atom # 461 + Hellmann-Feynman : 0.542270E-01 -0.483071E-01 0.254951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319502E-04 -0.552459E-04 0.138904E-02 + Hartree pot. SCF incomplete : 0.455364E-07 0.785526E-08 0.161565E-06 + Pulay + GGA : -0.515579E-01 0.461727E-01 -0.225079E+00 + Van der Waals : -0.590440E-05 0.191128E-04 0.342211E-02 + ---------------------------------------------------------------- + Total forces( 461) : 0.269525E-02 -0.217047E-02 0.346834E-01 + atom # 462 + Hellmann-Feynman : -0.392724E-02 0.336439E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.724965E-03 0.113640E-03 -0.579691E-02 + Hartree pot. SCF incomplete : 0.315744E-09 0.562102E-07 -0.217477E-07 + Pulay + GGA : 0.339567E-02 -0.293457E-01 0.191170E+01 + Van der Waals : -0.196356E-04 0.639054E-04 -0.588047E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.173761E-03 0.447583E-02 -0.549551E-01 + atom # 463 + Hellmann-Feynman : 0.664652E-01 -0.172223E-01 0.190875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.684472E-04 0.197762E-03 0.519122E-02 + Hartree pot. SCF incomplete : 0.100280E-07 -0.861557E-07 -0.544788E-06 + Pulay + GGA : -0.644670E-01 0.154388E-01 -0.191940E+01 + Van der Waals : 0.283187E-04 -0.276783E-04 0.585666E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.209496E-02 -0.161348E-02 0.531060E-01 + atom # 464 + Hellmann-Feynman : 0.571732E-01 -0.107953E+00 0.141817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163377E-03 0.911762E-04 -0.235791E-02 + Hartree pot. SCF incomplete : 0.281116E-07 -0.149089E-06 0.855530E-06 + Pulay + GGA : -0.550936E-01 0.104687E+00 -0.142542E+02 + Van der Waals : -0.168008E-04 0.970912E-05 0.884673E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.189948E-02 -0.316587E-02 0.135738E-01 + atom # 465 + Hellmann-Feynman : 0.105294E+00 0.692294E-01 -0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349561E-04 -0.160268E-04 0.115260E-03 + Hartree pot. SCF incomplete : -0.104791E-06 -0.114253E-06 -0.408937E-06 + Pulay + GGA : -0.103030E+00 -0.683511E-01 0.148972E+00 + Van der Waals : 0.172275E-05 -0.773174E-05 -0.790396E-04 + ---------------------------------------------------------------- + Total forces( 465) : 0.223108E-02 0.854385E-03 -0.274022E-02 + atom # 466 + Hellmann-Feynman : 0.426412E-01 0.641327E-03 -0.258654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124884E-04 0.274663E-04 -0.144392E-02 + Hartree pot. SCF incomplete : 0.479070E-08 0.153894E-07 -0.684276E-06 + Pulay + GGA : -0.407942E-01 -0.106820E-02 0.227794E+00 + Van der Waals : 0.331749E-05 0.868244E-05 -0.343192E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.186279E-02 -0.390712E-03 -0.357373E-01 + atom # 467 + Hellmann-Feynman : 0.141497E-01 0.319884E-01 -0.677137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249852E-04 0.224754E-05 -0.212855E-03 + Hartree pot. SCF incomplete : 0.792119E-07 -0.748799E-07 -0.378861E-06 + Pulay + GGA : -0.142469E-01 -0.314880E-01 0.655618E+00 + Van der Waals : -0.154082E-05 -0.138115E-05 -0.325243E-03 + ---------------------------------------------------------------- + Total forces( 467) : -0.736820E-04 0.501219E-03 -0.220580E-01 + atom # 468 + Hellmann-Feynman : 0.640585E-01 0.532303E-01 0.405662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213623E-04 -0.288828E-05 -0.168773E-03 + Hartree pot. SCF incomplete : -0.203103E-08 -0.159172E-08 -0.841893E-06 + Pulay + GGA : -0.625958E-01 -0.516228E-01 -0.396694E+00 + Van der Waals : 0.468416E-05 -0.792066E-05 -0.235041E-04 + ---------------------------------------------------------------- + Total forces( 468) : 0.144600E-02 0.159672E-02 0.877469E-02 + atom # 469 + Hellmann-Feynman : 0.538117E-01 0.235529E-01 0.434373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182349E-04 0.800485E-05 -0.636052E-04 + Hartree pot. SCF incomplete : -0.538164E-07 0.193361E-07 -0.251027E-07 + Pulay + GGA : -0.519026E-01 -0.229698E-01 -0.416724E+00 + Van der Waals : 0.310500E-06 -0.372958E-06 0.690903E-04 + ---------------------------------------------------------------- + Total forces( 469) : 0.189113E-02 0.590758E-03 0.176547E-01 + atom # 470 + Hellmann-Feynman : -0.411440E-02 0.937358E-01 -0.389509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201138E-04 -0.238745E-04 0.154750E-03 + Hartree pot. SCF incomplete : 0.552647E-07 -0.667974E-07 0.263591E-06 + Pulay + GGA : 0.427888E-02 -0.915074E-01 0.379564E+00 + Van der Waals : -0.893344E-05 -0.254310E-05 0.297611E-04 + ---------------------------------------------------------------- + Total forces( 470) : 0.175716E-03 0.220189E-02 -0.975981E-02 + atom # 471 + Hellmann-Feynman : 0.171254E-01 0.487206E-01 0.765749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308202E-04 0.176078E-04 0.170030E-03 + Hartree pot. SCF incomplete : -0.163002E-07 -0.160943E-07 -0.476921E-06 + Pulay + GGA : -0.159041E-01 -0.467359E-01 -0.744309E+00 + Van der Waals : 0.642325E-05 -0.912861E-05 0.332335E-03 + ---------------------------------------------------------------- + Total forces( 471) : 0.125854E-02 0.199320E-02 0.219417E-01 + atom # 472 + Hellmann-Feynman : 0.236243E-01 0.846165E-02 -0.355810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142184E-04 0.769619E-05 0.460863E-04 + Hartree pot. SCF incomplete : -0.801711E-07 -0.499078E-07 -0.415142E-06 + Pulay + GGA : -0.239701E-01 -0.682503E-02 0.338380E+00 + Van der Waals : -0.412926E-05 0.264211E-06 -0.614752E-04 + ---------------------------------------------------------------- + Total forces( 472) : -0.364261E-03 0.164454E-02 -0.174452E-01 + atom # 473 + Hellmann-Feynman : 0.356868E-01 0.405734E-01 0.241174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162522E-04 -0.320069E-04 -0.136520E-03 + Hartree pot. SCF incomplete : -0.323149E-07 -0.320856E-07 -0.135321E-06 + Pulay + GGA : -0.342417E-01 -0.381748E-01 -0.237090E+00 + Van der Waals : -0.322960E-05 -0.172111E-04 0.891330E-04 + ---------------------------------------------------------------- + Total forces( 473) : 0.145806E-02 0.234933E-02 0.403640E-02 + atom # 474 + Hellmann-Feynman : -0.187219E-01 0.133378E+00 -0.142579E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206796E-02 0.916778E-03 0.934895E-02 + Hartree pot. SCF incomplete : -0.625794E-07 -0.527536E-08 0.875024E-06 + Pulay + GGA : 0.158804E-01 -0.136670E+00 0.143224E+02 + Van der Waals : -0.309214E-03 0.125638E-02 -0.874828E-01 + ---------------------------------------------------------------- + Total forces( 474) : -0.108290E-02 -0.111813E-02 -0.135863E-01 + atom # 475 + Hellmann-Feynman : -0.147023E-01 0.711094E-01 0.254959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317816E-04 0.551485E-04 0.138800E-02 + Hartree pot. SCF incomplete : 0.319507E-07 0.342090E-07 0.160328E-06 + Pulay + GGA : 0.141538E-01 -0.676693E-01 -0.225085E+00 + Van der Waals : 0.120755E-04 -0.142310E-04 0.342217E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.568137E-03 0.348106E-02 0.346842E-01 + atom # 476 + Hellmann-Feynman : 0.273040E-01 -0.204488E-01 -0.190205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.446999E-03 0.597137E-03 -0.579090E-02 + Hartree pot. SCF incomplete : 0.487850E-07 -0.271621E-07 -0.170381E-07 + Pulay + GGA : -0.238486E-01 0.178412E-01 0.191170E+01 + Van der Waals : 0.289500E-05 0.313316E-04 -0.588007E-01 + ---------------------------------------------------------------- + Total forces( 476) : 0.390539E-02 -0.197924E-02 -0.549467E-01 + atom # 477 + Hellmann-Feynman : -0.227414E-06 -0.123076E+00 0.190683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443232E-09 0.206852E-03 0.496432E-02 + Hartree pot. SCF incomplete : 0.115322E-09 -0.897156E-07 -0.546755E-06 + Pulay + GGA : 0.272146E-07 0.117305E+00 -0.191841E+01 + Van der Waals : 0.396121E-04 -0.116271E-04 0.585226E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.394116E-04 -0.557598E-02 0.519013E-01 + atom # 478 + Hellmann-Feynman : 0.740170E-01 -0.983901E-01 0.144566E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158758E-03 0.325305E-03 -0.149093E-02 + Hartree pot. SCF incomplete : -0.115608E-06 -0.237021E-07 0.710694E-06 + Pulay + GGA : -0.713517E-01 0.945382E-01 -0.145172E+02 + Van der Waals : -0.198578E-04 -0.170185E-04 0.885037E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.248654E-02 -0.354360E-02 0.264616E-01 + atom # 479 + Hellmann-Feynman : -0.220574E-06 0.818591E-01 0.335273E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484668E-09 -0.311658E-04 0.667636E-04 + Hartree pot. SCF incomplete : 0.719262E-10 -0.438958E-07 -0.530312E-06 + Pulay + GGA : 0.184101E-06 -0.807789E-01 -0.290869E-01 + Van der Waals : -0.980139E-07 0.289646E-05 -0.712240E-04 + ---------------------------------------------------------------- + Total forces( 479) : -0.134900E-06 0.105195E-02 0.443539E-02 + atom # 480 + Hellmann-Feynman : -0.285873E-06 0.156724E-01 -0.141917E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.530217E-09 -0.163055E-04 -0.145757E-02 + Hartree pot. SCF incomplete : 0.484821E-10 0.195442E-08 -0.100348E-05 + Pulay + GGA : 0.361307E-06 -0.158764E-01 0.115653E+00 + Van der Waals : -0.610688E-08 -0.155779E-05 -0.342116E-02 + ---------------------------------------------------------------- + Total forces( 480) : 0.688453E-07 -0.221905E-03 -0.311437E-01 + atom # 481 + Hellmann-Feynman : 0.550122E-01 -0.213994E-01 -0.682226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136033E-04 -0.108240E-04 -0.216279E-03 + Hartree pot. SCF incomplete : 0.117197E-07 -0.105243E-06 -0.349604E-06 + Pulay + GGA : -0.535141E-01 0.201559E-01 0.659663E+00 + Van der Waals : -0.251840E-05 -0.353513E-05 -0.325634E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.148193E-02 -0.125797E-02 -0.231051E-01 + atom # 482 + Hellmann-Feynman : -0.209745E-06 0.158664E+00 0.517404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.488462E-09 -0.378280E-04 -0.209081E-03 + Hartree pot. SCF incomplete : 0.768097E-10 -0.100586E-06 -0.809305E-06 + Pulay + GGA : -0.198623E-06 -0.154411E+00 -0.502453E+00 + Van der Waals : -0.229105E-07 -0.111143E-04 -0.177905E-04 + ---------------------------------------------------------------- + Total forces( 482) : -0.431690E-06 0.420334E-02 0.147230E-01 + atom # 483 + Hellmann-Feynman : -0.278867E-06 0.766397E-01 0.455585E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521713E-09 -0.347901E-05 -0.720706E-04 + Hartree pot. SCF incomplete : -0.508540E-10 0.269669E-07 -0.103567E-06 + Pulay + GGA : -0.288573E-08 -0.758579E-01 -0.438129E+00 + Van der Waals : -0.145760E-07 0.948353E-05 0.804047E-04 + ---------------------------------------------------------------- + Total forces( 483) : -0.296901E-06 0.787842E-03 0.174639E-01 + atom # 484 + Hellmann-Feynman : 0.675141E-01 0.707136E-01 -0.478720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343740E-04 -0.121561E-05 0.169028E-03 + Hartree pot. SCF incomplete : -0.742472E-07 0.719253E-08 0.113925E-06 + Pulay + GGA : -0.665566E-01 -0.688870E-01 0.465768E+00 + Van der Waals : -0.171867E-05 -0.437605E-05 0.187698E-04 + ---------------------------------------------------------------- + Total forces( 484) : 0.921276E-03 0.182101E-02 -0.127640E-01 + atom # 485 + Hellmann-Feynman : -0.207738E-06 0.254290E-02 0.827721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487379E-09 -0.128543E-04 0.105390E-03 + Hartree pot. SCF incomplete : -0.196230E-09 -0.113241E-07 -0.308214E-06 + Pulay + GGA : -0.114451E-06 -0.352305E-02 -0.802835E+00 + Van der Waals : 0.413625E-07 0.121900E-04 0.335704E-03 + ---------------------------------------------------------------- + Total forces( 485) : -0.281510E-06 -0.980828E-03 0.253267E-01 + atom # 486 + Hellmann-Feynman : -0.278175E-06 -0.219115E-01 -0.483818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.520168E-09 -0.183534E-05 0.604791E-04 + Hartree pot. SCF incomplete : -0.211646E-10 -0.171136E-07 -0.305206E-06 + Pulay + GGA : 0.510260E-07 0.199071E-01 0.462004E+00 + Van der Waals : -0.825556E-08 0.260035E-06 -0.658587E-04 + ---------------------------------------------------------------- + Total forces( 486) : -0.235945E-06 -0.200601E-02 -0.218191E-01 + atom # 487 + Hellmann-Feynman : 0.266942E-01 0.296990E-01 0.129030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197716E-04 -0.150696E-04 -0.134204E-03 + Hartree pot. SCF incomplete : 0.205871E-08 -0.128608E-07 -0.626246E-07 + Pulay + GGA : -0.267053E-01 -0.290900E-01 -0.131927E+00 + Van der Waals : -0.482157E-06 -0.444070E-05 0.725523E-04 + ---------------------------------------------------------------- + Total forces( 487) : -0.313411E-04 0.589471E-03 -0.295917E-02 + atom # 488 + Hellmann-Feynman : -0.217104E-06 0.109957E+01 -0.133349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554616E-09 0.608201E-02 0.353942E-03 + Hartree pot. SCF incomplete : -0.350951E-10 0.169281E-06 0.120758E-05 + Pulay + GGA : 0.283269E-06 -0.106264E+01 0.134874E+02 + Van der Waals : -0.146726E-03 0.109105E-01 -0.785683E-01 + ---------------------------------------------------------------- + Total forces( 488) : -0.146661E-03 0.539209E-01 0.743024E-01 + atom # 489 + Hellmann-Feynman : -0.279754E-06 0.846792E-01 0.241584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525866E-09 -0.295096E-03 0.124552E-02 + Hartree pot. SCF incomplete : -0.101148E-09 -0.395820E-08 0.143231E-06 + Pulay + GGA : 0.504570E-06 -0.813992E-01 -0.216403E+00 + Van der Waals : -0.944281E-06 -0.161098E-04 0.335861E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.720092E-06 0.296877E-02 0.297852E-01 + atom # 490 + Hellmann-Feynman : -0.523704E-01 0.199034E+00 -0.187454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.895818E-03 0.233423E-02 -0.624466E-02 + Hartree pot. SCF incomplete : -0.680830E-07 -0.501236E-07 -0.681013E-07 + Pulay + GGA : 0.493618E-01 -0.188152E+00 0.188996E+01 + Van der Waals : -0.622177E-03 0.149888E-02 -0.565942E-01 + ---------------------------------------------------------------- + Total forces( 490) : -0.273505E-02 0.147151E-01 -0.474261E-01 + atom # 491 + Hellmann-Feynman : -0.128010E+00 -0.737336E-01 0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592498E-04 -0.531714E-04 0.474534E-02 + Hartree pot. SCF incomplete : 0.149627E-07 0.429058E-08 -0.665735E-06 + Pulay + GGA : 0.125313E+00 0.721729E-01 -0.199550E+01 + Van der Waals : 0.510401E-04 -0.162303E-04 0.584966E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.270525E-02 -0.163003E-02 0.545861E-01 + atom # 492 + Hellmann-Feynman : -0.124995E-06 -0.316956E-01 0.145541E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.623993E-09 0.363837E-03 -0.265056E-03 + Hartree pot. SCF incomplete : -0.768282E-10 0.954003E-07 0.919257E-06 + Pulay + GGA : 0.104614E-06 0.299723E-01 -0.146133E+02 + Van der Waals : -0.379615E-04 -0.331613E-07 0.885436E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.379826E-04 -0.135937E-02 0.291510E-01 + atom # 493 + Hellmann-Feynman : -0.136273E+00 -0.787003E-01 0.230646E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438155E-04 0.255333E-04 0.584980E-04 + Hartree pot. SCF incomplete : 0.144078E-06 0.828902E-07 -0.709491E-06 + Pulay + GGA : 0.133188E+00 0.769101E-01 -0.232258E-01 + Van der Waals : -0.250644E-07 0.259653E-06 -0.592270E-04 + ---------------------------------------------------------------- + Total forces( 493) : -0.304092E-02 -0.176431E-02 -0.162586E-03 + atom # 494 + Hellmann-Feynman : -0.445636E-01 -0.297549E-01 -0.178551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112336E-04 -0.221603E-04 -0.146308E-02 + Hartree pot. SCF incomplete : -0.475945E-07 -0.118784E-06 -0.101286E-05 + Pulay + GGA : 0.415893E-01 0.278505E-01 0.149071E+00 + Van der Waals : -0.161468E-05 -0.280678E-05 -0.342213E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.298714E-02 -0.192946E-02 -0.343664E-01 + atom # 495 + Hellmann-Feynman : -0.103338E-06 -0.101486E+00 -0.772704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481878E-09 -0.116804E-05 -0.202223E-03 + Hartree pot. SCF incomplete : 0.345173E-10 -0.405452E-07 -0.427503E-06 + Pulay + GGA : 0.164160E-06 0.980566E-01 0.743533E+00 + Van der Waals : -0.118441E-06 0.527811E-06 -0.327270E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.580652E-07 -0.343050E-02 -0.297010E-01 + atom # 496 + Hellmann-Feynman : -0.387223E-01 -0.223789E-01 0.531401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298762E-04 0.169724E-04 -0.220215E-03 + Hartree pot. SCF incomplete : 0.159234E-07 0.880951E-08 -0.837875E-06 + Pulay + GGA : 0.377891E-01 0.218415E-01 -0.519022E+00 + Van der Waals : -0.807221E-05 -0.446773E-05 -0.127658E-04 + ---------------------------------------------------------------- + Total forces( 496) : -0.911320E-03 -0.524838E-03 0.121444E-01 + atom # 497 + Hellmann-Feynman : 0.229858E-01 -0.686902E-02 0.435558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516772E-06 0.130063E-04 -0.614240E-04 + Hartree pot. SCF incomplete : 0.532506E-07 0.929441E-07 -0.119846E-06 + Pulay + GGA : -0.233187E-01 0.762458E-02 -0.418238E+00 + Van der Waals : 0.626268E-05 0.952937E-05 0.700232E-04 + ---------------------------------------------------------------- + Total forces( 497) : -0.326126E-03 0.778197E-03 0.173284E-01 + atom # 498 + Hellmann-Feynman : -0.100936E-06 -0.663520E-01 -0.533348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476157E-09 0.170883E-04 0.184129E-03 + Hartree pot. SCF incomplete : 0.253114E-10 -0.706774E-07 0.215644E-06 + Pulay + GGA : -0.318095E-07 0.647536E-01 0.518176E+00 + Van der Waals : -0.165221E-07 0.656783E-05 -0.583678E-05 + ---------------------------------------------------------------- + Total forces( 498) : -0.149718E-06 -0.157484E-02 -0.149936E-01 + atom # 499 + Hellmann-Feynman : -0.135114E+00 -0.779856E-01 0.632629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822740E-04 0.471847E-04 0.194967E-03 + Hartree pot. SCF incomplete : 0.234118E-06 0.135879E-06 -0.217121E-06 + Pulay + GGA : 0.130585E+00 0.753996E-01 -0.609291E+00 + Van der Waals : 0.985330E-07 -0.940737E-06 0.324578E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.444661E-02 -0.253965E-02 0.238576E-01 + atom # 500 + Hellmann-Feynman : 0.164776E-01 0.660260E-01 -0.504174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232973E-05 -0.522066E-05 0.651649E-04 + Hartree pot. SCF incomplete : 0.100456E-07 -0.295651E-07 -0.409678E-06 + Pulay + GGA : -0.163732E-01 -0.632894E-01 0.482782E+00 + Van der Waals : -0.301609E-05 0.285763E-05 -0.638349E-04 + ---------------------------------------------------------------- + Total forces( 500) : 0.990990E-04 0.273417E-02 -0.213902E-01 + atom # 501 + Hellmann-Feynman : -0.106492E-06 -0.524024E-01 0.125449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476624E-09 0.451451E-04 -0.105045E-03 + Hartree pot. SCF incomplete : -0.210967E-10 0.385489E-08 -0.162632E-07 + Pulay + GGA : 0.100723E-06 0.510306E-01 -0.125189E+00 + Van der Waals : 0.110176E-06 0.623102E-05 0.794654E-04 + ---------------------------------------------------------------- + Total forces( 501) : 0.103909E-06 -0.132049E-02 0.234170E-03 + atom # 502 + Hellmann-Feynman : 0.328601E+01 0.189683E+01 -0.828172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294853E-01 -0.169744E-01 0.510394E-01 + Hartree pot. SCF incomplete : 0.201970E-06 0.114842E-06 0.562340E-06 + Pulay + GGA : -0.438136E+01 -0.252933E+01 0.696654E+01 + Van der Waals : 0.179004E-02 0.787971E-03 -0.791727E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.112305E+01 -0.648686E+00 -0.134331E+01 + atom # 503 + Hellmann-Feynman : -0.276866E+00 -0.196304E+00 0.179588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523291E-03 -0.980774E-05 0.123589E-02 + Hartree pot. SCF incomplete : -0.370435E-07 0.531434E-08 0.984173E-07 + Pulay + GGA : 0.268000E+00 0.192633E+00 -0.161448E+00 + Van der Waals : 0.563338E-04 -0.117088E-04 0.326929E-02 + ---------------------------------------------------------------- + Total forces( 503) : -0.933249E-02 -0.369259E-02 0.226453E-01 + atom # 504 + Hellmann-Feynman : -0.119909E-06 -0.512765E+00 -0.313749E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465851E-09 0.532603E-02 -0.895209E-02 + Hartree pot. SCF incomplete : 0.829679E-10 -0.839010E-07 -0.466029E-06 + Pulay + GGA : 0.803513E-07 0.467868E+00 0.299697E+01 + Van der Waals : -0.558265E-04 0.440215E-02 -0.429913E-01 + ---------------------------------------------------------------- + Total forces( 504) : -0.558665E-04 -0.351684E-01 -0.192464E+00 + atom # 505 + Hellmann-Feynman : -0.784851E-07 -0.326320E-03 -0.377760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129525E-08 0.339005E-03 -0.618578E-01 + Hartree pot. SCF incomplete : 0.582110E-10 -0.126148E-08 0.596261E-05 + Pulay + GGA : 0.395512E-07 -0.631460E-04 0.400072E+01 + Van der Waals : -0.336224E-04 0.304212E-04 -0.120247E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.336600E-04 -0.200404E-04 0.344086E+01 + atom # 506 + Hellmann-Feynman : 0.734513E-10 0.178461E-05 0.107510E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919605E-10 0.110433E-04 -0.547630E+00 + Hartree pot. SCF incomplete : -0.641037E-12 -0.437796E-09 -0.179758E-04 + Pulay + GGA : 0.337753E-08 0.250058E-05 -0.916607E+01 + Van der Waals : -0.321253E-07 -0.410978E-06 -0.171621E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.285830E-07 0.149171E-04 0.102014E+01 + atom # 507 + Hellmann-Feynman : -0.292476E-08 -0.928660E-04 0.123571E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220506E-09 -0.130351E-04 -0.100992E+00 + Hartree pot. SCF incomplete : 0.228301E-11 0.137846E-08 0.322101E-05 + Pulay + GGA : -0.295954E-09 0.214083E-03 -0.139812E+01 + Van der Waals : -0.276683E-06 -0.845993E-06 -0.402086E-01 + ---------------------------------------------------------------- + Total forces( 507) : -0.280122E-06 0.107337E-03 -0.303605E+00 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 93.097 s, Wall clock time: 93.084 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525110110307E+08 eV + | Total energy corrected : -0.228525110148108E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525110185909E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.155336303729627E-06 0.350372013701967E-02 -0.162242138851079E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 -0.131023637667145E-05 0.105329676677236E-02 0.121423743189083E-01 + | 7 -0.868527583648324E-06 0.220805076302672E-06 0.212461684504501E-01 + | 8 0.136428795963138E-02 0.788122574456456E-03 -0.149928762039635E-01 + | 9 -0.943878556202919E-06 0.516647032241513E-02 0.238613384714759E-01 + | 10 -0.329212652230555E-06 0.573521033691460E-06 -0.187093990079749E-01 + | 11 0.114997933504602E-02 0.671610162220840E-03 0.235235651277142E-03 + | 12 0.215515034623806E-03 0.129707134944625E+01 -0.134334550837696E+01 + | 13 -0.295186467108542E-05 0.409599745093459E-04 0.432884366906625E-01 + | 14 0.304515603345794E-01 0.176628952541606E-01 -0.192421451406995E+00 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 -0.154248379816989E-02 -0.105798340799916E-02 0.268319074954925E-02 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.173239850661150E-02 -0.250334130106171E-02 0.133922872630860E-01 + | 21 0.836998592858914E-03 -0.106318129237409E-03 0.173277863875505E-01 + | 22 -0.321922543911964E-06 -0.240352894312167E-03 -0.128282917132089E-01 + | 23 0.262825020111857E-02 0.167905091743042E-02 0.202774859778372E-01 + | 24 0.231811599582203E-02 -0.145174368518075E-02 -0.213897700426585E-01 + | 25 -0.677309057354003E-07 -0.278327427804871E-02 -0.315666960867397E-02 + | 26 0.508740822157293E-02 0.497842926509227E-02 -0.289631377772290E-01 + | 27 0.143103426556160E-02 0.998905256349917E-02 0.226151670051363E-01 + | 28 -0.959934021053225E-05 -0.133908054839471E-01 -0.524861063989878E-01 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 0.277791438958458E-02 -0.119498798448193E-02 0.211484714362654E-02 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 0.167723599245068E-02 0.476046305228635E-03 0.130877777151821E-01 + | 35 -0.190296061668630E-02 -0.143653928343073E-02 0.158832147213900E-01 + | 36 -0.121329171391626E-02 0.174286523918636E-02 -0.130891751436556E-01 + | 37 0.411083025119921E-02 -0.408804359887338E-02 0.179856171258966E-01 + | 38 -0.280495002975212E-02 0.139237969985321E-02 -0.189327462567826E-01 + | 39 -0.340195058620490E-02 0.303390652525509E-02 -0.249042709005965E-02 + | 40 -0.617297922096345E-03 -0.602684169585622E-02 -0.126280116250950E-01 + | 41 0.109710683667361E-02 -0.391701602286670E-02 0.379996719031818E-01 + | 42 0.219766567325261E-04 0.209722236990018E-02 -0.592661361501266E-01 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 0.360496496489303E-03 0.299168372057855E-02 0.211502080434165E-02 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 0.125024622772592E-02 0.121914782433044E-02 0.130874069022760E-01 + | 49 -0.341068652207108E-02 -0.196854960029974E-02 0.165787345774929E-01 + | 50 0.323103400222925E-02 0.186545604298121E-02 -0.147525866923496E-01 + | 51 -0.150859697149536E-02 0.564778553973765E-02 0.179839337147963E-01 + | 52 -0.107329241063536E-02 -0.616456513073278E-03 -0.186653709292384E-01 + | 53 0.158230693604729E-02 0.919813912774299E-03 0.240200325231306E-02 + | 54 -0.554813699033359E-02 0.248995848977575E-02 -0.126219797434018E-01 + | 55 0.140803678037800E-02 0.843549549346185E-03 0.270805531539021E-01 + | 56 -0.243398317071676E-02 -0.133269826664103E-02 -0.522593997229814E-01 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 -0.168081605127468E-02 -0.819127535580345E-03 0.268225205148537E-02 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 -0.303522628612527E-02 -0.247028071424350E-03 0.133917325104337E-01 + | 63 -0.219467580263152E-02 -0.928923233156754E-03 0.158835593541774E-01 + | 64 0.902549793590553E-03 -0.192221893685567E-02 -0.130887292857281E-01 + | 65 0.274584046164445E-02 0.147733401614441E-02 0.202739416909587E-01 + | 66 -0.196815186503281E-03 -0.312491847662214E-02 -0.189340143876244E-01 + | 67 0.920781915534900E-03 -0.445320855023797E-02 -0.249603315766048E-02 + | 68 0.675952438947493E-02 0.184475760749628E-02 -0.288479629901777E-01 + | 69 -0.288045148322315E-02 0.297060601109156E-02 0.380066760882407E-01 + | 70 0.175053912934166E-02 -0.919284006520064E-03 -0.592695145689226E-01 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 0.304060539991705E-02 -0.176431767067764E-02 -0.162734503069357E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 0.911252985656739E-03 -0.524787644312411E-03 0.121444695527884E-01 + | 77 0.326452628920370E-03 0.778147491029014E-03 0.173283928806084E-01 + | 78 -0.207913527702861E-03 0.120698694594630E-03 -0.128284697870361E-01 + | 79 0.444673912144471E-02 -0.253970057263700E-02 0.238573056946750E-01 + | 80 -0.987431236098992E-04 0.273420060311768E-02 -0.213902107170469E-01 + | 81 -0.241801612981695E-02 0.140344809155788E-02 -0.315936580368653E-02 + | 82 0.112302413646164E+01 -0.648424094243238E+00 -0.134342139883313E+01 + | 83 0.933133242863655E-02 -0.369329216582573E-02 0.226407994773951E-01 + | 84 -0.116942057553989E-01 0.676436916991770E-02 -0.525489343232736E-01 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 -0.919030773125569E-03 -0.537937775858548E-03 0.443736423569353E-02 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 -0.363988705419374E-02 -0.210073509767594E-02 0.147224390529382E-01 + | 91 -0.509813513837918E-03 -0.671684964563544E-03 0.173282314217322E-01 + | 92 -0.111680585802701E-02 -0.170821086408621E-02 -0.127646620252507E-01 + | 93 0.872763881109812E-03 0.534119128045527E-03 0.253259204381701E-01 + | 94 -0.241582046328967E-02 -0.127991169750042E-02 -0.213902065316117E-01 + | 95 -0.518512200175240E-03 -0.255305029650054E-03 -0.295911141228277E-02 + | 96 -0.468034134875197E-01 -0.267602064491053E-01 0.743512404697733E-01 + | 97 0.790384311244869E-02 -0.617410311666840E-02 0.226306518180181E-01 + | 98 -0.140893135687947E-01 -0.495531084041892E-02 -0.474151510733764E-01 + | 99 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 100 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 101 0.154193031462748E-02 -0.105800654783912E-02 0.268318310831326E-02 + | 102 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 103 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 104 0.173221930263682E-02 -0.250336915635109E-02 0.133922471888165E-01 + | 105 -0.837189389225728E-03 -0.106418523108361E-03 0.173277454973081E-01 + | 106 -0.203794212949147E-02 -0.112817134255527E-03 -0.127626669854842E-01 + | 107 -0.262803717795125E-02 0.167934126237974E-02 0.202782373794212E-01 + | 108 -0.231813635491621E-02 -0.145174992643738E-02 -0.213897952021792E-01 + | 109 -0.487100986900059E-03 -0.309359533687904E-03 -0.295734333045727E-02 + | 110 -0.491810892542887E-02 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------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.766986133 Ha -912146.479194566 eV + C Energy : -706.992713195 Ha -19238.250557456 eV + Total XC Energy : -34227.759699328 Ha -931384.729752021 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.187868408 Ha -860673.992509988 eV + C Energy LDA : -1297.423802480 Ha -35304.697948746 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 12754.458 s 12771.348 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.344086E+01 eV/A. + Maximum force component is 0.344086E+01 eV/A. + Present geometry is not yet converged. + + Relaxation step number 1: Predicting new coordinates. + + Advancing geometry using trust radius method. + Allocating 24.844 MB for eigenvec_stored + | Hessian eigenvalues (eV/A^2): 2.02E+00 ... 2.73E+02 + | Step |H^-1 F|=2.70E-01 A reduced to |(H+2.97E+00eV/A^2)^-1 F|=2.00E-01 A. + Finished advancing geometry + | Time : 0.477 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000003 1.46841882 10.38216284 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000012 1.46821448 16.61112437 Cu + atom -0.00000008 -0.00000013 12.45975688 Cu + atom 1.27157108 0.73414197 14.53372757 Cu + atom -0.00000012 1.46873529 22.84138833 Cu + atom -0.00000003 0.00000039 18.68571916 Cu + atom 1.27160041 0.73416078 20.76360883 Cu + atom 0.00001794 1.50173910 29.01367546 Cu + atom -0.00000055 0.00000798 24.91368031 Cu + atom 1.27548788 0.73641601 26.96714659 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 Cu + atom -1.27158058 3.67042015 10.38239514 Cu + atom -1.27149820 2.20229949 6.22904360 Cu + atom -0.00000000 2.93639931 8.30539147 Cu + atom -1.27160270 3.67031699 16.61134182 Cu + atom -1.27140944 2.20227865 12.45955439 Cu + atom -0.00000005 2.93641691 14.53395579 Cu + atom -1.27132707 3.67101138 22.84146101 Cu + atom -1.27133982 2.20218565 18.68546972 Cu + atom -0.00000001 2.93629115 20.76319729 Cu + atom -1.27248839 3.67496784 29.06227579 Cu + atom -1.27171544 2.20436743 24.91432511 Cu + atom -0.00000180 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0.25224768 Cu + atom_frac 0.88888889 0.94444444 0.03881295 Cu + atom_frac 0.94444444 0.88888889 0.01940648 Cu + atom_frac 0.88887216 0.94443601 0.09703634 Cu + atom_frac 0.83333333 0.83333333 0.05821943 Cu + atom_frac 0.94444444 0.88888889 0.07762591 Cu + atom_frac 0.88888779 0.94444391 0.15525500 Cu + atom_frac 0.83333490 0.83333992 0.11645257 Cu + atom_frac 0.94444126 0.88888253 0.13583872 Cu + atom_frac 0.88884898 0.94442479 0.21348584 Cu + atom_frac 0.83334200 0.83334807 0.17464276 Cu + atom_frac 0.94444005 0.88888010 0.19406598 Cu + atom_frac 0.88635205 0.94317481 0.27117479 Cu + atom_frac 0.83317763 0.83324175 0.23286045 Cu + atom_frac 0.94426974 0.88854034 0.25204697 Cu + atom_frac 0.00000013 0.00000050 0.28746081 Cu + atom_frac 0.00000038 0.00000070 0.31491078 O + atom_frac 0.00000037 0.00000079 0.30425385 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240613, Time : 161605.702 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5569 + | Number of centers in hartree multipole : 3567 + | Number of centers in electron density summation: 3065 + | Number of centers in basis integrals : 3208 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3065 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109912893 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 164564 + | Maximal batch size: 195 + | Minimal batch size: 1 + | Average batch size: 70.266 + | Standard deviation of batch sizes: 21.704 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 37259.80 kbyte instead of 82330.11 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8190502 + | Numerical average free-atom electrostatic potential : -6.17406969 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032896719 + | Charge integration error : 0.0032896719 + | Normalization factor for density and gradient : 0.9999997756 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032896718 + | Charge integration error : 0.0032896718 + | Normalization factor for density and gradient : 0.9999997756 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2068 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7713525 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9495.301 s, elapsed 12821.045 s + | Time get_set_sparse_local_matrix_scalapack: 1.176151 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.069 s + Finished Gram-Schmidt orthonormalization + | Time : 9.510 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.200 s 77.203 s + | Boundary condition initialization : 2.781 s 2.778 s + | Integration : 38.772 s 38.382 s + | Grid partitioning : 9.518 s 9.516 s + | Preloading free-atom quantities on grid : 7.650 s 7.651 s + | Free-atom superposition energy : 0.555 s 0.555 s + | K.-S. eigenvector reorthonormalization : 9.527 s 9.510 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.292 s + | Time get_set_full_local_matrix_scalapack: 1.858750 s + Time summed over all CPUs for getting density from density matrix: real work 17826.898 s, elapsed 26127.120 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + Integration grid: deviation in total charge ( - N_e) = 5.456968E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 55.931 s 55.935 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240613, Time : 161818.843 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : 0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.457091E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146718E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.456808E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.02817668 eV/Angstrom + | Dipole correction potential jump : -3.01469458 eV + Time summed over all CPUs for potential: real work 4311.203 s, elapsed 17831.721 s + | RMS charge density error from multipole expansion : 0.510768E-01 + | Average real-space part of the electrostatic potential : 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0.864149 23.51470 + 10000 0.00000 0.864431 23.52237 + 10001 0.00000 0.864841 23.53353 + 10002 0.00000 0.865358 23.54758 + 10003 0.00000 0.865411 23.54902 + 10004 0.00000 0.865607 23.55437 + 10005 0.00000 0.866341 23.57435 + 10006 0.00000 0.866748 23.58541 + 10007 0.00000 0.866896 23.58945 + 10008 0.00000 0.867196 23.59760 + 10009 0.00000 0.867824 23.61470 + 10010 0.00000 0.867979 23.61890 + 10011 0.00000 0.868106 23.62236 + 10012 0.00000 0.868371 23.62959 + 10013 0.00000 0.869144 23.65061 + 10014 0.00000 0.869713 23.66610 + 10015 0.00000 0.870221 23.67991 + 10016 0.00000 0.870239 23.68041 + 10017 0.00000 0.870690 23.69267 + 10018 0.00000 0.870997 23.70104 + 10019 0.00000 0.871444 23.71320 + 10020 0.00000 0.872002 23.72838 + 10021 0.00000 0.872139 23.73210 + 10022 0.00000 0.872264 23.73551 + 10023 0.00000 0.872471 23.74115 + 10024 0.00000 0.872720 23.74793 + 10025 0.00000 0.872763 23.74908 + 10026 0.00000 0.873146 23.75951 + 10027 0.00000 0.873192 23.76077 + 10028 0.00000 0.873397 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10058 0.00000 0.881995 24.00031 + 10059 0.00000 0.882327 24.00933 + 10060 0.00000 0.882692 24.01928 + 10061 0.00000 0.882871 24.02415 + 10062 0.00000 0.882993 24.02747 + 10063 0.00000 0.883464 24.04027 + 10064 0.00000 0.883886 24.05176 + 10065 0.00000 0.884083 24.05712 + 10066 0.00000 0.884362 24.06473 + 10067 0.00000 0.884510 24.06875 + 10068 0.00000 0.885083 24.08432 + 10069 0.00000 0.885483 24.09523 + 10070 0.00000 0.885695 24.10099 + 10071 0.00000 0.885954 24.10804 + 10072 0.00000 0.886086 24.11163 + 10073 0.00000 0.886576 24.12496 + 10074 0.00000 0.886814 24.13144 + 10075 0.00000 0.887176 24.14129 + 10076 0.00000 0.887336 24.14563 + 10077 0.00000 0.887508 24.15033 + 10078 0.00000 0.887747 24.15683 + 10079 0.00000 0.888367 24.17371 + 10080 0.00000 0.888840 24.18656 + 10081 0.00000 0.889328 24.19986 + 10082 0.00000 0.889550 24.20587 + 10083 0.00000 0.889782 24.21219 + 10084 0.00000 0.889908 24.21564 + 10085 0.00000 0.889941 24.21653 + 10086 0.00000 0.890330 24.22711 + 10087 0.00000 0.890704 24.23728 + 10088 0.00000 0.891126 24.24878 + 10089 0.00000 0.891860 24.26875 + 10090 0.00000 0.892214 24.27838 + 10091 0.00000 0.892535 24.28712 + 10092 0.00000 0.892977 24.29915 + 10093 0.00000 0.893247 24.30650 + 10094 0.00000 0.893273 24.30720 + 10095 0.00000 0.893682 24.31833 + 10096 0.00000 0.893868 24.32339 + 10097 0.00000 0.894234 24.33334 + 10098 0.00000 0.894624 24.34396 + 10099 0.00000 0.894803 24.34884 + 10100 0.00000 0.894923 24.35210 + 10101 0.00000 0.895023 24.35481 + 10102 0.00000 0.895509 24.36805 + 10103 0.00000 0.896279 24.38898 + 10104 0.00000 0.896567 24.39683 + 10105 0.00000 0.897198 24.41401 + 10106 0.00000 0.897376 24.41884 + 10107 0.00000 0.898010 24.43609 + 10108 0.00000 0.898092 24.43833 + 10109 0.00000 0.898414 24.44709 + 10110 0.00000 0.898799 24.45758 + 10111 0.00000 0.899039 24.46410 + 10112 0.00000 0.899396 24.47381 + 10113 0.00000 0.899664 24.48109 + 10114 0.00000 0.899952 24.48893 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97367866 eV (relative to internal zero) + | Occupation number: 1.00077844 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97315709 eV (relative to internal zero) + | Occupation number: 0.94197629 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00052157 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00163491 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -1.22871238 eV + | Potential vacuum level, "lower" slab surface: 1.78598220 eV + | Work function ("upper" slab surface) : 3.74495939 eV + | Work function ("lower" slab surface) : 6.75965396 eV + | VBM (reference: upper vacuum level) : 3.74496628 eV + | CBM (reference: upper vacuum level) : 3.74444471 eV + + Total energy components: + | Sum of eigenvalues : -489058.42855253 Ha -13307956.94230879 eV + | XC energy correction : -34244.61154342 Ha -931843.29176101 eV + | XC potential correction : 44499.81383753 Ha 1210901.54451152 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 1286.50891809 Ha 35007.68883287 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00063059 Ha -0.01715927 eV + | --------------------------- + | Total energy : -839823.36498196 Ha -22852756.49660791 eV + | Total energy, T -> 0 : -839823.36561255 Ha -22852756.51376719 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839823.36624314 Ha -22852756.53092646 eV + + Derived energy quantities: + | Kinetic energy : 852455.92626278 Ha 23196505.97884006 eV + | Electrostatic energy : -1658034.67970132 Ha -45117419.18368696 eV + | Energy correction for multipole + | error in Hartree potential : -0.07268168 Ha -1.97776904 eV + | Sum of eigenvalues per atom : -26248.43578365 eV + | Total energy (T->0) per atom : -45074.47044136 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.47047520 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.257 s + | Time get_set_full_local_matrix_scalapack: 1.943967 s + Time summed over all CPUs for getting density from density matrix: real work 18059.617 s, elapsed 19474.518 s + Integration grid: deviation in total charge ( - N_e) = 8.549250E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1862E+01 + | Change of sum of eigenvalues : -0.1331E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 163.477 s 163.490 s + | Charge density update : 42.806 s 42.809 s + | Density mixing & preconditioning : 0.004 s 0.001 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 34.998 s 35.000 s + | Integration : 27.750 s 27.751 s + | Solution of K.-S. eqns. : 57.751 s 57.759 s + | Total energy evaluation : 0.030 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.617 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.660 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240613, Time : 162102.386 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0165846785 + | Charge integration error : 0.0165846785 + | Normalization factor for density and gradient : 0.9999988686 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.851079E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146504E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.850377E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.23707398 eV/Angstrom + | Dipole correction potential jump : 25.36514286 eV + Time summed over all CPUs for potential: real work 4193.378 s, elapsed 4445.430 s + | RMS charge density error from multipole expansion : 0.506723E-01 + | Average real-space part of the electrostatic potential : -0.22741414 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.479 s, elapsed 12651.109 s + | Time get_set_full_local_matrix_scalapack: 1.989077 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.845 s + Finished solving standard eigenproblem + | Time : 21.231 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): 1.35012219 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at 1.34959258 eV (relative to internal zero) + | Occupation number: 1.05970437 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at 1.35244546 eV (relative to internal zero) + | Occupation number: 0.74248861 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00285288 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00639132 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488648.82111952 Ha -13296810.95695496 eV + | XC energy correction : -34242.35285219 Ha -931781.82964549 eV + | XC potential correction : 44496.86268043 Ha 1210821.23944085 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 539.53274907 Ha 14681.43308531 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00031008 Ha -0.00843767 eV + | --------------------------- + | Total energy : -840161.42618384 Ha -22861955.60995679 eV + | Total energy, T -> 0 : -840161.42649392 Ha -22861955.61839447 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -840161.42680400 Ha -22861955.62683214 eV + + Derived energy quantities: + | Kinetic energy : 852093.77634409 Ha 23186651.37815600 eV + | Electrostatic energy : -1658012.84967574 Ha -45116825.15846731 eV + | Energy correction for multipole + | error in Hartree potential : -0.07325629 Ha -1.99340499 eV + | Sum of eigenvalues per atom : -26226.45159163 eV + | Total energy (T->0) per atom : -45092.61463194 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45092.61464858 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.371 s + | Time get_set_full_local_matrix_scalapack: 1.764526 s + Time summed over all CPUs for getting density from density matrix: real work 18062.867 s, elapsed 19422.075 s + Integration grid: deviation in total charge ( - N_e) = 5.093170E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7371E+01 + | Change of sum of eigenvalues : 0.1115E+05 eV + | Change of total energy : -0.9199E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.126 s 118.089 s + | Charge density update : 42.635 s 42.636 s + | Density mixing & preconditioning : 7.864 s 7.815 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.790 s 8.790 s + | Integration : 24.811 s 24.813 s + | Solution of K.-S. eqns. : 33.887 s 33.893 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240613, Time : 162300.522 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0232035434 + | Charge integration error : 0.0232035434 + | Normalization factor for density and gradient : 0.9999984171 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.343033E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147031E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.343270E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.08368154 eV/Angstrom + | Dipole correction potential jump : 8.95329889 eV + Time summed over all CPUs for potential: real work 4190.754 s, elapsed 4439.024 s + | RMS charge density error from multipole expansion : 0.506706E-01 + | Average real-space part of the electrostatic potential : -0.22829943 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.505 s, elapsed 12654.942 s + | Time get_set_full_local_matrix_scalapack: 1.986524 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.860 s + Finished solving standard eigenproblem + | Time : 21.297 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -2.72911881 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -2.73129784 eV (relative to internal zero) + | Occupation number: 1.24203973 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.72897921 eV (relative to internal zero) + | Occupation number: 0.98424884 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00231862 eV between HOMO at k-point 3 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00236211 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488040.27961930 Ha -13280251.70020841 eV + | XC energy correction : -34241.43859410 Ha -931756.95141731 eV + | XC potential correction : 44495.66797836 Ha 1210788.72994358 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 250.86284580 Ha 6826.32535374 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00055288 Ha -0.01504463 eV + | --------------------------- + | Total energy : -839841.83503088 Ha -22853259.09221090 eV + | Total energy, T -> 0 : -839841.83558376 Ha -22853259.10725553 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839841.83613664 Ha -22853259.12230015 eV + + Derived energy quantities: + | Kinetic energy : 852404.44442912 Ha 23195105.08686974 eV + | Electrostatic energy : -1658004.84086590 Ha -45116607.22766333 eV + | Energy correction for multipole + | error in Hartree potential : -0.07163545 Ha -1.94929972 eV + | Sum of eigenvalues per atom : -26193.79033572 eV + | Total energy (T->0) per atom : -45075.46175001 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45075.46177968 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.769447 s + Time summed over all CPUs for getting density from density matrix: real work 18058.633 s, elapsed 19433.881 s + Integration grid: deviation in total charge ( - N_e) = 4.729372E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3559E+02 + | Change of sum of eigenvalues : 0.1656E+05 eV + | Change of total energy : 0.8697E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.184 s 118.152 s + | Charge density update : 42.613 s 42.616 s + | Density mixing & preconditioning : 7.858 s 7.814 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.777 s 8.778 s + | Integration : 24.819 s 24.820 s + | Solution of K.-S. eqns. : 33.974 s 33.978 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240613, Time : 162458.722 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0074516420 + | Charge integration error : 0.0074516420 + | Normalization factor for density and gradient : 0.9999994917 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.111253E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148151E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.111326E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02719028 eV/Angstrom + | Dipole correction potential jump : 2.90915699 eV + Time summed over all CPUs for potential: real work 4189.917 s, elapsed 4449.304 s + | RMS charge density error from multipole expansion : 0.505149E-01 + | Average real-space part of the electrostatic potential : -0.22902060 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.281 s, elapsed 12648.343 s + | Time get_set_full_local_matrix_scalapack: 1.971913 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.844 s + Finished solving standard eigenproblem + | Time : 21.418 s + Finished back-transformation of eigenvectors + | Time : 3.058 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.69220749 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.69318718 eV (relative to internal zero) + | Occupation number: 1.11019391 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.69069404 eV (relative to internal zero) + | Occupation number: 0.83052087 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00249314 eV between HOMO at k-point 3 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00249955 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488487.54752539 Ha -13292422.47917531 eV + | XC energy correction : -34240.72519660 Ha -931737.53888352 eV + | XC potential correction : 44494.73439622 Ha 1210763.32588081 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 725.41131803 Ha 19739.44629550 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00020614 Ha -0.00560941 eV + | --------------------------- + | Total energy : -839814.77464938 Ha -22852522.74176503 eV + | Total energy, T -> 0 : -839814.77485552 Ha -22852522.74737444 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.77506166 Ha -22852522.75298385 eV + + Derived energy quantities: + | Kinetic energy : 852423.96050565 Ha 23195636.14633195 eV + | Electrostatic energy : -1657998.00995842 Ha -45116421.34921346 eV + | Energy correction for multipole + | error in Hartree potential : -0.07097678 Ha -1.93137644 eV + | Sum of eigenvalues per atom : -26217.79581691 eV + | Total energy (T->0) per atom : -45074.00936366 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.00937472 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.842137 s + Time summed over all CPUs for getting density from density matrix: real work 18063.665 s, elapsed 19417.308 s + Integration grid: deviation in total charge ( - N_e) = 8.185452E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9619E+01 + | Change of sum of eigenvalues : -0.1217E+05 eV + | Change of total energy : 0.7364E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.247 s 118.211 s + | Charge density update : 42.661 s 42.663 s + | Density mixing & preconditioning : 7.791 s 7.746 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.800 s 8.801 s + | Integration : 24.806 s 24.807 s + | Solution of K.-S. eqns. : 34.045 s 34.052 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240613, Time : 162656.983 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9971528125 + | Charge integration error : -0.0028471875 + | Normalization factor for density and gradient : 1.0000001942 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.845031E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146915E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.846396E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02904431 eV/Angstrom + | Dipole correction potential jump : 3.10752439 eV + Time summed over all CPUs for potential: real work 4189.203 s, elapsed 4443.645 s + | RMS charge density error from multipole expansion : 0.501265E-01 + | Average real-space part of the electrostatic potential : -0.22965369 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.695 s, elapsed 12644.217 s + | Time get_set_full_local_matrix_scalapack: 1.981623 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.807 s + Finished solving standard eigenproblem + | Time : 21.263 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94005474 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94355463 eV (relative to internal zero) + | Occupation number: 1.37937096 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93864875 eV (relative to internal zero) + | Occupation number: 0.84238944 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00490589 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00622966 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488656.37299158 Ha -13297016.45384940 eV + | XC energy correction : -34240.15238370 Ha -931721.95185145 eV + | XC potential correction : 44493.98490248 Ha 1210742.93111868 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 894.55844197 Ha 24342.17372208 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018295 Ha -0.00497836 eV + | --------------------------- + | Total energy : -839814.62967247 Ha -22852518.79674259 eV + | Total energy, T -> 0 : -839814.62985542 Ha -22852518.80172095 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.63003837 Ha -22852518.80669931 eV + + Derived energy quantities: + | Kinetic energy : 852417.71825231 Ha 23195466.28597622 eV + | Electrostatic energy : -1657992.19554107 Ha -45116263.13086736 eV + | Energy correction for multipole + | error in Hartree potential : -0.07145631 Ha -1.94442523 eV + | Sum of eigenvalues per atom : -26226.85691095 eV + | Total energy (T->0) per atom : -45074.00158130 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.00159112 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.814821 s + Time summed over all CPUs for getting density from density matrix: real work 18057.156 s, elapsed 19468.610 s + Integration grid: deviation in total charge ( - N_e) = 5.093170E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3382E+01 + | Change of sum of eigenvalues : -0.4594E+04 eV + | Change of total energy : 0.3945E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.309 s 118.273 s + | Charge density update : 42.723 s 42.726 s + | Density mixing & preconditioning : 7.856 s 7.810 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.801 s 8.801 s + | Integration : 24.797 s 24.800 s + | Solution of K.-S. eqns. : 33.991 s 33.995 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240613, Time : 162855.306 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9835405296 + | Charge integration error : -0.0164594704 + | Normalization factor for density and gradient : 1.0000011228 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.581462E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147682E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.581385E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.03153860 eV/Angstrom + | Dipole correction potential jump : 3.37439468 eV + Time summed over all CPUs for potential: real work 4188.706 s, elapsed 4440.990 s + | RMS charge density error from multipole expansion : 0.494639E-01 + | Average real-space part of the electrostatic potential : -0.23050582 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.200 s, elapsed 12648.761 s + | Time get_set_full_local_matrix_scalapack: 1.989810 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.836 s + Finished solving standard eigenproblem + | Time : 21.330 s + Finished back-transformation of eigenvectors + | Time : 3.060 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.86786157 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.86895583 eV (relative to internal zero) + | Occupation number: 1.12298223 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.86624255 eV (relative to internal zero) + | Occupation number: 0.81889655 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00271328 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00308840 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488657.67173191 Ha -13297051.79437181 eV + | XC energy correction : -34239.49233391 Ha -931703.99098284 eV + | XC potential correction : 44493.12074590 Ha 1210719.41622163 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 895.17713442 Ha 24359.00920018 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00031277 Ha -0.00851096 eV + | --------------------------- + | Total energy : -839815.51382714 Ha -22852542.85581535 eV + | Total energy, T -> 0 : -839815.51413991 Ha -22852542.86432631 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839815.51445268 Ha -22852542.87283726 eV + + Derived energy quantities: + | Kinetic energy : 852409.21367629 Ha 23195234.86468809 eV + | Electrostatic energy : -1657985.23516952 Ha -45116073.72952060 eV + | Energy correction for multipole + | error in Hartree potential : -0.07340429 Ha -1.99743223 eV + | Sum of eigenvalues per atom : -26226.92661612 eV + | Total energy (T->0) per atom : -45074.04904206 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.04905885 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.871769 s + Time summed over all CPUs for getting density from density matrix: real work 18063.362 s, elapsed 19429.745 s + Integration grid: deviation in total charge ( - N_e) = 4.911271E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3353E+01 + | Change of sum of eigenvalues : -0.3534E+02 eV + | Change of total energy : -0.2406E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.278 s 118.241 s + | Charge density update : 42.675 s 42.677 s + | Density mixing & preconditioning : 7.874 s 7.828 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.782 s 8.783 s + | Integration : 24.807 s 24.808 s + | Solution of K.-S. eqns. : 34.000 s 34.004 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240613, Time : 163053.595 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9680018555 + | Charge integration error : -0.0319981445 + | Normalization factor for density and gradient : 1.0000021828 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.128843E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.144042E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.128583E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02954146 eV/Angstrom + | Dipole correction potential jump : 3.16071503 eV + Time summed over all CPUs for potential: real work 4187.050 s, elapsed 4447.027 s + | RMS charge density error from multipole expansion : 0.484159E-01 + | Average real-space part of the electrostatic potential : -0.23198883 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.952 s, elapsed 12655.400 s + | Time get_set_full_local_matrix_scalapack: 1.980770 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.852 s + Finished solving standard eigenproblem + | Time : 21.313 s + Finished back-transformation of eigenvectors + | Time : 3.053 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.70917672 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.71107293 eV (relative to internal zero) + | Occupation number: 1.21142766 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.70884673 eV (relative to internal zero) + | Occupation number: 0.96277776 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00222621 eV between HOMO at k-point 3 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00486674 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488629.56862122 Ha -13296287.06982118 eV + | XC energy correction : -34238.49936851 Ha -931676.97101958 eV + | XC potential correction : 44491.81990682 Ha 1210684.01858932 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 867.54549434 Ha 23607.11401781 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00045737 Ha -0.01244555 eV + | --------------------------- + | Total energy : -839815.35023020 Ha -22852538.40411614 eV + | Total energy, T -> 0 : -839815.35068757 Ha -22852538.41656170 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839815.35114493 Ha -22852538.42900725 eV + + Derived energy quantities: + | Kinetic energy : 852397.49036297 Ha 23194915.85710192 eV + | Electrostatic energy : -1657974.34122466 Ha -45115777.29019848 eV + | Energy correction for multipole + | error in Hartree potential : -0.07756102 Ha -2.11054267 eV + | Sum of eigenvalues per atom : -26225.41828367 eV + | Total energy (T->0) per atom : -45074.04026935 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.04029390 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.289 s + | Time get_set_full_local_matrix_scalapack: 1.839278 s + Time summed over all CPUs for getting density from density matrix: real work 18061.398 s, elapsed 19408.077 s + Integration grid: deviation in total charge ( - N_e) = 5.638867E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3783E+01 + | Change of sum of eigenvalues : 0.7647E+03 eV + | Change of total energy : 0.4452E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.059 s 118.024 s + | Charge density update : 42.603 s 42.605 s + | Density mixing & preconditioning : 7.724 s 7.680 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.793 s 8.794 s + | Integration : 24.820 s 24.821 s + | Solution of K.-S. eqns. : 33.964 s 33.972 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240613, Time : 163251.664 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9988837535 + | Charge integration error : -0.0011162465 + | Normalization factor for density and gradient : 1.0000000761 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.363890E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.143254E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.364554E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.03197618 eV/Angstrom + | Dipole correction potential jump : 3.42121250 eV + Time summed over all CPUs for potential: real work 4187.641 s, elapsed 4452.556 s + | RMS charge density error from multipole expansion : 0.482690E-01 + | Average real-space part of the electrostatic potential : -0.23226291 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.268 s, elapsed 12652.675 s + | Time get_set_full_local_matrix_scalapack: 1.967619 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.824 s + Finished solving standard eigenproblem + | Time : 21.477 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.68455075 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.68475247 eV (relative to internal zero) + | Occupation number: 1.02275902 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.68449585 eV (relative to internal zero) + | Occupation number: 0.99380493 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00025663 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00083045 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488635.27171899 Ha -13296442.25900745 eV + | XC energy correction : -34238.32992703 Ha -931672.36028219 eV + | XC potential correction : 44491.59776555 Ha 1210677.97381766 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 873.02770000 Ha 23756.29242377 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00053887 Ha -0.01466340 eV + | --------------------------- + | Total energy : -839815.62382211 Ha -22852545.84893071 eV + | Total energy, T -> 0 : -839815.62436098 Ha -22852545.86359411 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839815.62489985 Ha -22852545.87825751 eV + + Derived energy quantities: + | Kinetic energy : 852394.92995529 Ha 23194846.18486391 eV + | Electrostatic energy : -1657972.22385037 Ha -45115719.67351242 eV + | Energy correction for multipole + | error in Hartree potential : -0.07828948 Ha -2.13036519 eV + | Sum of eigenvalues per atom : -26225.72437674 eV + | Total energy (T->0) per atom : -45074.05495778 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.05498670 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.872649 s + Time summed over all CPUs for getting density from density matrix: real work 18057.383 s, elapsed 19419.604 s + Integration grid: deviation in total charge ( - N_e) = 5.820766E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4136E+01 + | Change of sum of eigenvalues : -0.1552E+03 eV + | Change of total energy : -0.7445E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.415 s 118.384 s + | Charge density update : 42.687 s 42.689 s + | Density mixing & preconditioning : 7.864 s 7.822 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.804 s 8.805 s + | Integration : 24.814 s 24.816 s + | Solution of K.-S. eqns. : 34.105 s 34.110 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240613, Time : 163450.096 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9816108792 + | Charge integration error : -0.0183891208 + | Normalization factor for density and gradient : 1.0000012545 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.305377E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.138092E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.305711E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.03313646 eV/Angstrom + | Dipole correction potential jump : 3.54535323 eV + Time summed over all CPUs for potential: real work 4188.275 s, elapsed 4471.484 s + | RMS charge density error from multipole expansion : 0.476167E-01 + | Average real-space part of the electrostatic potential : -0.23340667 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.404 s, elapsed 12655.590 s + | Time get_set_full_local_matrix_scalapack: 2.000225 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.858 s + Finished solving standard eigenproblem + | Time : 21.354 s + Finished back-transformation of eigenvectors + | Time : 3.053 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.55848509 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.55872770 eV (relative to internal zero) + | Occupation number: 1.02736974 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.55820236 eV (relative to internal zero) + | Occupation number: 0.96810609 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00052533 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00177930 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488595.93037212 Ha -13295371.72649100 eV + | XC energy correction : -34237.64103284 Ha -931653.61451769 eV + | XC potential correction : 44490.69463414 Ha 1210653.39836155 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 833.84974933 Ha 22690.20614417 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00067064 Ha -0.01824898 eV + | --------------------------- + | Total energy : -839815.67466313 Ha -22852547.23238547 eV + | Total energy, T -> 0 : -839815.67533377 Ha -22852547.25063445 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839815.67600441 Ha -22852547.26888343 eV + + Derived energy quantities: + | Kinetic energy : 852386.14635824 Ha 23194607.17102747 eV + | Electrostatic energy : -1657964.17998854 Ha -45115500.78889525 eV + | Energy correction for multipole + | error in Hartree potential : -0.08155172 Ha -2.21913531 eV + | Sum of eigenvalues per atom : -26223.61287276 eV + | Total energy (T->0) per atom : -45074.05769356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.05772955 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.874359 s + Time summed over all CPUs for getting density from density matrix: real work 18057.384 s, elapsed 19453.942 s + Integration grid: deviation in total charge ( - N_e) = 6.912160E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4201E+01 + | Change of sum of eigenvalues : 0.1071E+04 eV + | Change of total energy : -0.1383E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.389 s 118.355 s + | Charge density update : 42.710 s 42.712 s + | Density mixing & preconditioning : 7.853 s 7.809 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.841 s 8.842 s + | Integration : 24.820 s 24.822 s + | Solution of K.-S. eqns. : 34.022 s 34.029 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240613, Time : 163648.499 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9803946478 + | Charge integration error : -0.0196053522 + | Normalization factor for density and gradient : 1.0000013374 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.202163E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.130826E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.201833E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.03369215 eV/Angstrom + | Dipole correction potential jump : 3.60480816 eV + Time summed over all CPUs for potential: real work 4189.875 s, elapsed 4471.671 s + | RMS charge density error from multipole expansion : 0.469157E-01 + | Average real-space part of the electrostatic potential : -0.23484067 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.628 s, elapsed 12655.184 s + | Time get_set_full_local_matrix_scalapack: 1.982129 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.897 s + Finished solving standard eigenproblem + | Time : 21.317 s + Finished back-transformation of eigenvectors + | Time : 3.056 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.46612220 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.46706798 eV (relative to internal zero) + | Occupation number: 1.10640281 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.46476495 eV (relative to internal zero) + | Occupation number: 0.84778547 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00230304 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00238366 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488547.60298644 Ha -13294056.67141724 eV + | XC energy correction : -34236.83077210 Ha -931631.56620095 eV + | XC potential correction : 44489.63177446 Ha 1210624.47647826 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 786.25000087 Ha 21394.95108671 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00056029 Ha -0.01524620 eV + | --------------------------- + | Total energy : -839815.19962484 Ha -22852534.30593573 eV + | Total energy, T -> 0 : -839815.20018513 Ha -22852534.32118193 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839815.20074541 Ha -22852534.33642813 eV + + Derived energy quantities: + | Kinetic energy : 852376.04695748 Ha 23194332.35235013 eV + | Electrostatic energy : -1657954.41581022 Ha -45115235.09208491 eV + | Energy correction for multipole + | error in Hartree potential : -0.08561182 Ha -2.32961628 eV + | Sum of eigenvalues per atom : -26221.01907577 eV + | Total energy (T->0) per atom : -45074.03219168 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.03222175 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.301 s + | Time get_set_full_local_matrix_scalapack: 1.876396 s + Time summed over all CPUs for getting density from density matrix: real work 18063.182 s, elapsed 19412.082 s + Integration grid: deviation in total charge ( - N_e) = 7.821654E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4421E+01 + | Change of sum of eigenvalues : 0.1315E+04 eV + | Change of total energy : 0.1293E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.368 s 118.335 s + | Charge density update : 42.665 s 42.668 s + | Density mixing & preconditioning : 7.868 s 7.823 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.841 s 8.842 s + | Integration : 24.819 s 24.820 s + | Solution of K.-S. eqns. : 34.012 s 34.021 s + | Total energy evaluation : 0.005 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240613, Time : 163846.884 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9471456357 + | Charge integration error : -0.0528543643 + | Normalization factor for density and gradient : 1.0000036056 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.409060E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.114217E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.409515E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02477342 eV/Angstrom + | Dipole correction potential jump : 2.65057032 eV + Time summed over all CPUs for potential: real work 4194.218 s, elapsed 4820.519 s + | RMS charge density error from multipole expansion : 0.453625E-01 + | Average real-space part of the electrostatic potential : -0.23867972 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11761.173 s, elapsed 12654.870 s + | Time get_set_full_local_matrix_scalapack: 1.978985 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.824 s + Finished solving standard eigenproblem + | Time : 21.431 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.50686910 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.50920833 eV (relative to internal zero) + | Occupation number: 1.25921774 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.50527788 eV (relative to internal zero) + | Occupation number: 0.82195391 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00393045 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488473.79387759 Ha -13292048.22337681 eV + | XC energy correction : -34234.65228890 Ha -931572.28665718 eV + | XC potential correction : 44486.77292146 Ha 1210546.68313009 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 716.61521319 Ha 19500.09210465 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018609 Ha -0.00506367 eV + | --------------------------- + | Total energy : -839811.70567347 Ha -22852439.23068175 eV + | Total energy, T -> 0 : -839811.70585956 Ha -22852439.23574542 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839811.70604565 Ha -22852439.24080909 eV + + Derived energy quantities: + | Kinetic energy : 852351.03075776 Ha 23193651.62692072 eV + | Electrostatic energy : -1657928.08414233 Ha -45114518.57094529 eV + | Energy correction for multipole + | error in Hartree potential : -0.09616887 Ha -2.61688797 eV + | Sum of eigenvalues per atom : -26217.05763980 eV + | Total energy (T->0) per atom : -45073.84464644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.84465643 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.306 s + | Time get_set_full_local_matrix_scalapack: 1.845819 s + Time summed over all CPUs for getting density from density matrix: real work 18071.096 s, elapsed 19420.084 s + Integration grid: deviation in total charge ( - N_e) = 6.730261E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4188E+01 + | Change of sum of eigenvalues : 0.2008E+04 eV + | Change of total energy : 0.9508E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.092 s 119.056 s + | Charge density update : 42.651 s 42.653 s + | Density mixing & preconditioning : 7.858 s 7.812 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.523 s 9.523 s + | Integration : 24.819 s 24.821 s + | Solution of K.-S. eqns. : 34.097 s 34.101 s + | Total energy evaluation : 0.005 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240613, Time : 164045.988 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9775806025 + | Charge integration error : -0.0224193975 + | Normalization factor for density and gradient : 1.0000015294 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.316807E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.104785E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.316340E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01387806 eV/Angstrom + | Dipole correction potential jump : -1.48484916 eV + Time summed over all CPUs for potential: real work 4194.123 s, elapsed 4490.262 s + | RMS charge density error from multipole expansion : 0.445469E-01 + | Average real-space part of the electrostatic potential : -0.24133680 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11761.571 s, elapsed 12650.309 s + | Time get_set_full_local_matrix_scalapack: 1.993636 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.493 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.38646697 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.38652625 eV (relative to internal zero) + | Occupation number: 1.00668878 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.38385633 eV (relative to internal zero) + | Occupation number: 0.71197881 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00266992 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00267651 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488392.41321656 Ha -13289833.74291866 eV + | XC energy correction : -34233.00402941 Ha -931527.43523421 eV + | XC potential correction : 44484.60871370 Ha 1210487.79204056 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 636.93592828 Ha 17331.90844624 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00024145 Ha -0.00657015 eV + | --------------------------- + | Total energy : -839810.52024562 Ha -22852406.97354858 eV + | Total energy, T -> 0 : -839810.52048707 Ha -22852406.98011873 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839810.52072852 Ha -22852406.98668888 eV + + Derived energy quantities: + | Kinetic energy : 852330.44121164 Ha 23193091.35686457 eV + | Electrostatic energy : -1657907.95742785 Ha -45113970.89517893 eV + | Energy correction for multipole + | error in Hartree potential : -0.10257104 Ha -2.79109988 eV + | Sum of eigenvalues per atom : -26212.68982824 eV + | Total energy (T->0) per atom : -45073.78102588 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.78103883 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.922946 s + Time summed over all CPUs for getting density from density matrix: real work 18078.880 s, elapsed 19457.047 s + Integration grid: deviation in total charge ( - N_e) = 7.639755E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2297E+01 + | Change of sum of eigenvalues : 0.2214E+04 eV + | Change of total energy : 0.3226E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.591 s 118.558 s + | Charge density update : 42.759 s 42.761 s + | Density mixing & preconditioning : 7.781 s 7.737 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.878 s 8.878 s + | Integration : 24.810 s 24.811 s + | Solution of K.-S. eqns. : 34.222 s 34.228 s + | Total energy evaluation : 0.007 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240613, Time : 164244.596 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0220191755 + | Charge integration error : 0.0220191755 + | Normalization factor for density and gradient : 0.9999984979 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.452013E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.107203E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.451549E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00202751 eV/Angstrom + | Dipole correction potential jump : 0.21692860 eV + Time summed over all CPUs for potential: real work 4192.744 s, elapsed 4490.574 s + | RMS charge density error from multipole expansion : 0.446517E-01 + | Average real-space part of the electrostatic potential : -0.24106329 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.288 s, elapsed 12659.107 s + | Time get_set_full_local_matrix_scalapack: 1.994922 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.372 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.49822979 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.49911175 eV (relative to internal zero) + | Occupation number: 1.09926184 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.49788747 eV (relative to internal zero) + | Occupation number: 0.96138852 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00122429 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00444271 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488408.65166324 Ha -13290275.61353486 eV + | XC energy correction : -34233.02171974 Ha -931527.91661277 eV + | XC potential correction : 44484.63323645 Ha 1210488.45933865 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 654.64847064 Ha 17813.89124690 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00030967 Ha -0.00842663 eV + | --------------------------- + | Total energy : -839809.03931752 Ha -22852366.67544458 eV + | Total energy, T -> 0 : -839809.03962719 Ha -22852366.68387121 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.03993686 Ha -22852366.69229783 eV + + Derived energy quantities: + | Kinetic energy : 852332.42782849 Ha 23193145.41545945 eV + | Electrostatic energy : -1657908.44542626 Ha -45113984.17429126 eV + | Energy correction for multipole + | error in Hartree potential : -0.10056112 Ha -2.73640737 eV + | Sum of eigenvalues per atom : -26213.56136792 eV + | Total energy (T->0) per atom : -45073.70154610 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70156272 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.898617 s + Time summed over all CPUs for getting density from density matrix: real work 18076.985 s, elapsed 19444.375 s + Integration grid: deviation in total charge ( - N_e) = 1.200533E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1805E+01 + | Change of sum of eigenvalues : -0.4419E+03 eV + | Change of total energy : 0.4030E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.554 s 118.517 s + | Charge density update : 42.705 s 42.707 s + | Density mixing & preconditioning : 7.868 s 7.821 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.878 s 8.879 s + | Integration : 24.827 s 24.829 s + | Solution of K.-S. eqns. : 34.120 s 34.128 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240613, Time : 164443.161 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0319333073 + | Charge integration error : 0.0319333073 + | Normalization factor for density and gradient : 0.9999978216 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.131466E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.104239E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.131838E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00431647 eV/Angstrom + | Dipole correction potential jump : -0.46182980 eV + Time summed over all CPUs for potential: real work 4193.299 s, elapsed 4488.836 s + | RMS charge density error from multipole expansion : 0.440720E-01 + | Average real-space part of the electrostatic potential : -0.24307461 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.686 s, elapsed 12664.613 s + | Time get_set_full_local_matrix_scalapack: 1.985849 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.441 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.44739552 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.44746160 eV (relative to internal zero) + | Occupation number: 1.00745575 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.44701598 eV (relative to internal zero) + | Occupation number: 0.95719460 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00044561 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00077134 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488388.66465763 Ha -13289731.73944023 eV + | XC energy correction : -34231.28918458 Ha -931480.77193241 eV + | XC potential correction : 44482.36068716 Ha 1210426.62012596 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 635.27130431 Ha 17286.61172329 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00040724 Ha -0.01108143 eV + | --------------------------- + | Total energy : -839808.96949238 Ha -22852364.77540589 eV + | Total energy, T -> 0 : -839808.96989961 Ha -22852364.78648732 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.97030685 Ha -22852364.79756876 eV + + Derived energy quantities: + | Kinetic energy : 852310.40562838 Ha 23192546.16090471 eV + | Electrostatic energy : -1657888.08593617 Ha -45113430.16437820 eV + | Energy correction for multipole + | error in Hartree potential : -0.10197835 Ha -2.77497200 eV + | Sum of eigenvalues per atom : -26212.48863795 eV + | Total energy (T->0) per atom : -45073.69780372 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69782558 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.826582 s + Time summed over all CPUs for getting density from density matrix: real work 18074.694 s, elapsed 19467.255 s + Integration grid: deviation in total charge ( - N_e) = 1.400622E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1014E+01 + | Change of sum of eigenvalues : 0.5439E+03 eV + | Change of total energy : 0.1900E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.603 s 118.567 s + | Charge density update : 42.759 s 42.761 s + | Density mixing & preconditioning : 7.787 s 7.742 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.875 s 8.875 s + | Integration : 24.838 s 24.840 s + | Solution of K.-S. eqns. : 34.193 s 34.201 s + | Total energy evaluation : 0.005 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240613, Time : 164641.777 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0514329937 + | Charge integration error : 0.0514329937 + | Normalization factor for density and gradient : 0.9999964914 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.408854E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.106340E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.408770E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00226681 eV/Angstrom + | Dipole correction potential jump : -0.24253124 eV + Time summed over all CPUs for potential: real work 4192.224 s, elapsed 4494.196 s + | RMS charge density error from multipole expansion : 0.438374E-01 + | Average real-space part of the electrostatic potential : -0.24383158 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.080 s, elapsed 12667.478 s + | Time get_set_full_local_matrix_scalapack: 1.996986 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.546 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.48122290 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.48426035 eV (relative to internal zero) + | Occupation number: 1.33248459 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.48043772 eV (relative to internal zero) + | Occupation number: 0.91158379 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00382263 eV between HOMO at k-point 2 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00417662 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488412.43633448 Ha -13290378.59967939 eV + | XC energy correction : -34230.33013714 Ha -931454.67492360 eV + | XC potential correction : 44481.10293839 Ha 1210392.39504058 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 659.48582904 Ha 17945.52246622 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00042257 Ha -0.01149884 eV + | --------------------------- + | Total energy : -839808.82534583 Ha -22852360.85297869 eV + | Total energy, T -> 0 : -839808.82576840 Ha -22852360.86447753 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.82619098 Ha -22852360.87597636 eV + + Derived energy quantities: + | Kinetic energy : 852298.76771593 Ha 23192229.47719431 eV + | Electrostatic energy : -1657877.26292462 Ha -45113135.65524940 eV + | Energy correction for multipole + | error in Hartree potential : -0.09980425 Ha -2.71581185 eV + | Sum of eigenvalues per atom : -26213.76449641 eV + | Total energy (T->0) per atom : -45073.69006800 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69009068 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.254 s + | Time get_set_full_local_matrix_scalapack: 1.866709 s + Time summed over all CPUs for getting density from density matrix: real work 18081.291 s, elapsed 19492.255 s + Integration grid: deviation in total charge ( - N_e) = 1.346052E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9108E+00 + | Change of sum of eigenvalues : -0.6469E+03 eV + | Change of total energy : 0.3922E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.680 s 118.644 s + | Charge density update : 42.764 s 42.766 s + | Density mixing & preconditioning : 7.787 s 7.742 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.885 s 8.886 s + | Integration : 24.844 s 24.846 s + | Solution of K.-S. eqns. : 34.258 s 34.262 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240613, Time : 164840.473 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0514555933 + | Charge integration error : 0.0514555933 + | Normalization factor for density and gradient : 0.9999964898 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.528658E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.107577E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.528864E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00009254 eV/Angstrom + | Dipole correction potential jump : -0.00990126 eV + Time summed over all CPUs for potential: real work 4191.594 s, elapsed 4487.227 s + | RMS charge density error from multipole expansion : 0.435870E-01 + | Average real-space part of the electrostatic potential : -0.24475937 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.455 s, elapsed 12653.380 s + | Time get_set_full_local_matrix_scalapack: 1.964287 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.877 s + Finished solving standard eigenproblem + | Time : 21.590 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.57452557 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.57570403 eV (relative to internal zero) + | Occupation number: 1.13236182 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.57280007 eV (relative to internal zero) + | Occupation number: 0.80721370 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00290396 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488479.15634303 Ha -13292194.14348582 eV + | XC energy correction : -34229.33860308 Ha -931427.69390907 eV + | XC potential correction : 44479.80151674 Ha 1210356.98155566 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 726.56937503 Ha 19770.95862996 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00039225 Ha -0.01067365 eV + | --------------------------- + | Total energy : -839808.77169597 Ha -22852359.39309177 eV + | Total energy, T -> 0 : -839808.77208822 Ha -22852359.40376542 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.77248047 Ha -22852359.41443907 eV + + Derived energy quantities: + | Kinetic energy : 852286.61516856 Ha 23191898.78955529 eV + | Electrostatic energy : -1657866.04826145 Ha -45112830.48873799 eV + | Energy correction for multipole + | error in Hartree potential : -0.09809317 Ha -2.66925090 eV + | Sum of eigenvalues per atom : -26217.34545066 eV + | Total energy (T->0) per atom : -45073.68718691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68720797 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.864980 s + Time summed over all CPUs for getting density from density matrix: real work 18079.594 s, elapsed 19511.511 s + Integration grid: deviation in total charge ( - N_e) = 1.109584E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6854E+00 + | Change of sum of eigenvalues : -0.1816E+04 eV + | Change of total energy : 0.1460E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.815 s 118.778 s + | Charge density update : 42.864 s 42.867 s + | Density mixing & preconditioning : 7.859 s 7.811 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.871 s 8.872 s + | Integration : 24.816 s 24.818 s + | Solution of K.-S. eqns. : 34.263 s 34.268 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240613, Time : 165039.303 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0369490506 + | Charge integration error : 0.0369490506 + | Normalization factor for density and gradient : 0.9999974794 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.459624E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.108732E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.459504E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00038332 eV/Angstrom + | Dipole correction potential jump : 0.04101280 eV + Time summed over all CPUs for potential: real work 4191.512 s, elapsed 4492.278 s + | RMS charge density error from multipole expansion : 0.434494E-01 + | Average real-space part of the electrostatic potential : -0.24519077 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.343 s, elapsed 12662.035 s + | Time get_set_full_local_matrix_scalapack: 1.986218 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.506 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.63731404 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.63867855 eV (relative to internal zero) + | Occupation number: 1.15301777 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.63315517 eV (relative to internal zero) + | Occupation number: 0.55642958 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00552338 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01135077 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488518.99743201 Ha -13293278.27467683 eV + | XC energy correction : -34228.84764733 Ha -931414.33432341 eV + | XC potential correction : 44479.15628580 Ha 1210339.42392859 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 766.57588759 Ha 20859.59122551 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00042867 Ha -0.01166462 eV + | --------------------------- + | Total energy : -839808.76054758 Ha -22852359.08972864 eV + | Total energy, T -> 0 : -839808.76097625 Ha -22852359.10139326 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.76140491 Ha -22852359.11305788 eV + + Derived energy quantities: + | Kinetic energy : 852280.71704186 Ha 23191738.29336162 eV + | Electrostatic energy : -1657860.62994211 Ha -45112683.04876685 eV + | Energy correction for multipole + | error in Hartree potential : -0.09679933 Ha -2.63404380 eV + | Sum of eigenvalues per atom : -26219.48377648 eV + | Total energy (T->0) per atom : -45073.68659052 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68661353 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.898689 s + Time summed over all CPUs for getting density from density matrix: real work 18083.716 s, elapsed 19453.513 s + Integration grid: deviation in total charge ( - N_e) = 9.640644E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6091E+00 + | Change of sum of eigenvalues : -0.1084E+04 eV + | Change of total energy : 0.3034E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.514 s 118.478 s + | Charge density update : 42.736 s 42.738 s + | Density mixing & preconditioning : 7.713 s 7.665 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.888 s 8.888 s + | Integration : 24.833 s 24.835 s + | Solution of K.-S. eqns. : 34.205 s 34.210 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240613, Time : 165237.829 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.1534035580 + | Charge integration error : 0.1534035580 + | Normalization factor for density and gradient : 0.9999895353 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.411692E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.115814E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.411628E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00443269 eV/Angstrom + | Dipole correction potential jump : 0.47426502 eV + Time summed over all CPUs for potential: real work 4189.452 s, elapsed 4488.854 s + | RMS charge density error from multipole expansion : 0.429536E-01 + | Average real-space part of the electrostatic potential : -0.24681514 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.573 s, elapsed 12656.888 s + | Time get_set_full_local_matrix_scalapack: 1.989376 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.409 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.87102763 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.87311568 eV (relative to internal zero) + | Occupation number: 1.23223147 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85886622 eV (relative to internal zero) + | Occupation number: 0.08545365 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01424946 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01472647 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488650.98801459 Ha -13296869.92116987 eV + | XC energy correction : -34227.01242345 Ha -931364.39534086 eV + | XC potential correction : 44476.74232175 Ha 1210273.73662469 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 899.23676640 Ha 24469.47740696 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008869 Ha -0.00241350 eV + | --------------------------- + | Total energy : -839808.66899152 Ha -22852356.59836158 eV + | Total energy, T -> 0 : -839808.66908022 Ha -22852356.60077509 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66916891 Ha -22852356.60318859 eV + + Derived energy quantities: + | Kinetic energy : 852259.18530416 Ha 23191152.38496830 eV + | Electrostatic energy : -1657840.84187223 Ha -45112144.58798902 eV + | Energy correction for multipole + | error in Hartree potential : -0.09183864 Ha -2.49905667 eV + | Sum of eigenvalues per atom : -26226.56789185 eV + | Total energy (T->0) per atom : -45073.68165833 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68166309 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.800542 s + Time summed over all CPUs for getting density from density matrix: real work 18085.056 s, elapsed 19442.122 s + Integration grid: deviation in total charge ( - N_e) = 1.200533E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5659E+00 + | Change of sum of eigenvalues : -0.3592E+04 eV + | Change of total energy : 0.2491E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.493 s 118.460 s + | Charge density update : 42.659 s 42.662 s + | Density mixing & preconditioning : 7.853 s 7.808 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.876 s 8.877 s + | Integration : 24.823 s 24.824 s + | Solution of K.-S. eqns. : 34.144 s 34.147 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240613, Time : 165436.339 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0049221917 + | Charge integration error : 0.0049221917 + | Normalization factor for density and gradient : 0.9999996642 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.629969E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.115694E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.630042E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00102219 eV/Angstrom + | Dipole correction potential jump : 0.10936645 eV + Time summed over all CPUs for potential: real work 4190.298 s, elapsed 4487.678 s + | RMS charge density error from multipole expansion : 0.429265E-01 + | Average real-space part of the electrostatic potential : -0.24694543 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.914 s, elapsed 12657.525 s + | Time get_set_full_local_matrix_scalapack: 1.995521 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.435 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.85929938 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.86072176 eV (relative to internal zero) + | Occupation number: 1.15942292 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85873251 eV (relative to internal zero) + | Occupation number: 0.93610340 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00198926 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00866201 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488651.44623421 Ha -13296882.38996028 eV + | XC energy correction : -34226.93790848 Ha -931362.36768532 eV + | XC potential correction : 44476.64362837 Ha 1210271.05104111 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 899.70848942 Ha 24482.31364353 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013727 Ha -0.00373542 eV + | --------------------------- + | Total energy : -839808.67966654 Ha -22852356.88884347 eV + | Total energy, T -> 0 : -839808.67980381 Ha -22852356.89257889 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67994109 Ha -22852356.89631431 eV + + Derived energy quantities: + | Kinetic energy : 852258.40292674 Ha 23191131.09539552 eV + | Electrostatic energy : -1657840.14468480 Ha -45112125.61655366 eV + | Energy correction for multipole + | error in Hartree potential : -0.09198754 Ha -2.50310845 eV + | Sum of eigenvalues per atom : -26226.59248513 eV + | Total energy (T->0) per atom : -45073.68223388 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68224125 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.881837 s + Time summed over all CPUs for getting density from density matrix: real work 18076.464 s, elapsed 19467.026 s + Integration grid: deviation in total charge ( - N_e) = 1.018634E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3194E+00 + | Change of sum of eigenvalues : -0.1247E+02 eV + | Change of total energy : -0.2905E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.619 s 118.584 s + | Charge density update : 42.755 s 42.757 s + | Density mixing & preconditioning : 7.847 s 7.802 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.872 s 8.873 s + | Integration : 24.824 s 24.826 s + | Solution of K.-S. eqns. : 34.178 s 34.185 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240613, Time : 165634.973 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0262448603 + | Charge integration error : 0.0262448603 + | Normalization factor for density and gradient : 0.9999982096 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.759624E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.117034E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.759609E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00472840 eV/Angstrom + | Dipole correction potential jump : 0.50590353 eV + Time summed over all CPUs for potential: real work 4188.384 s, elapsed 4483.661 s + | RMS charge density error from multipole expansion : 0.428561E-01 + | Average real-space part of the electrostatic potential : -0.24708829 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.174 s, elapsed 12652.196 s + | Time get_set_full_local_matrix_scalapack: 1.986889 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.890 s + Finished solving standard eigenproblem + | Time : 21.713 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.88213145 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.88470160 eV (relative to internal zero) + | Occupation number: 1.28374912 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.86812181 eV (relative to internal zero) + | Occupation number: 0.04756176 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01657980 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01659551 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488658.22751835 Ha -13297066.91809028 eV + | XC energy correction : -34226.77252091 Ha -931357.86726065 eV + | XC potential correction : 44476.42455884 Ha 1210265.08985572 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 906.56471914 Ha 24668.88114663 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008279 Ha -0.00225272 eV + | --------------------------- + | Total energy : -839808.65840292 Ha -22852356.31023109 eV + | Total energy, T -> 0 : -839808.65848571 Ha -22852356.31248381 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65856849 Ha -22852356.31473653 eV + + Derived energy quantities: + | Kinetic energy : 852257.06177807 Ha 23191094.60088324 eV + | Electrostatic energy : -1657838.94766008 Ha -45112093.04385368 eV + | Energy correction for multipole + | error in Hartree potential : -0.09108539 Ha -2.47855950 eV + | Sum of eigenvalues per atom : -26226.95644594 eV + | Total energy (T->0) per atom : -45073.68108971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68109415 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.860870 s + Time summed over all CPUs for getting density from density matrix: real work 18079.580 s, elapsed 19459.920 s + Integration grid: deviation in total charge ( - N_e) = 1.055014E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3469E+00 + | Change of sum of eigenvalues : -0.1845E+03 eV + | Change of total energy : 0.5786E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.896 s 118.861 s + | Charge density update : 42.764 s 42.766 s + | Density mixing & preconditioning : 7.850 s 7.804 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.864 s 8.865 s + | Integration : 24.813 s 24.815 s + | Solution of K.-S. eqns. : 34.462 s 34.467 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240613, Time : 165833.882 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0411565993 + | Charge integration error : 0.0411565993 + | Normalization factor for density and gradient : 0.9999971924 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.297272E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.119116E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.296821E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00089382 eV/Angstrom + | Dipole correction potential jump : 0.09563246 eV + Time summed over all CPUs for potential: real work 4187.550 s, elapsed 4478.468 s + | RMS charge density error from multipole expansion : 0.427269E-01 + | Average real-space part of the electrostatic potential : -0.24725974 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.688 s, elapsed 12658.340 s + | Time get_set_full_local_matrix_scalapack: 1.991341 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.742 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.84490568 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.84526179 eV (relative to internal zero) + | Occupation number: 1.04016589 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.84469271 eV (relative to internal zero) + | Occupation number: 0.97597223 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00056908 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00842230 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488643.31268829 Ha -13296661.06491466 eV + | XC energy correction : -34226.73426699 Ha -931356.82631845 eV + | XC potential correction : 44476.36744418 Ha 1210263.53568684 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 891.66681487 Ha 24263.48854539 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014427 Ha -0.00392588 eV + | --------------------------- + | Total energy : -839808.66033786 Ha -22852356.36288338 eV + | Total energy, T -> 0 : -839808.66048213 Ha -22852356.36680926 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66062641 Ha -22852356.37073513 eV + + Derived energy quantities: + | Kinetic energy : 852258.61359603 Ha 23191136.82799841 eV + | Electrostatic energy : -1657840.53966689 Ha -45112136.36456335 eV + | Energy correction for multipole + | error in Hartree potential : -0.09037304 Ha -2.45917560 eV + | Sum of eigenvalues per atom : -26226.15594658 eV + | Total energy (T->0) per atom : -45073.68119686 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68120461 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.844630 s + Time summed over all CPUs for getting density from density matrix: real work 18083.521 s, elapsed 19434.213 s + Integration grid: deviation in total charge ( - N_e) = 1.309672E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2919E+00 + | Change of sum of eigenvalues : 0.4059E+03 eV + | Change of total energy : -0.5265E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.090 s 119.056 s + | Charge density update : 42.687 s 42.689 s + | Density mixing & preconditioning : 7.851 s 7.806 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.854 s 8.855 s + | Integration : 24.825 s 24.827 s + | Solution of K.-S. eqns. : 34.713 s 34.723 s + | Total energy evaluation : 0.005 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240613, Time : 170032.988 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0489269328 + | Charge integration error : 0.0489269328 + | Normalization factor for density and gradient : 0.9999966623 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.117625E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.122670E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.117790E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00368192 eV/Angstrom + | Dipole correction potential jump : 0.39393809 eV + Time summed over all CPUs for potential: real work 4186.975 s, elapsed 4478.277 s + | RMS charge density error from multipole expansion : 0.425925E-01 + | Average real-space part of the electrostatic potential : -0.24734608 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.808 s, elapsed 12662.433 s + | Time get_set_full_local_matrix_scalapack: 1.989711 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.439 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.90168241 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90382079 eV (relative to internal zero) + | Occupation number: 1.23766236 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.88854238 eV (relative to internal zero) + | Occupation number: 0.06312895 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01527842 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01550076 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488667.28289382 Ha -13297313.32739399 eV + | XC energy correction : -34226.71365540 Ha -931356.26544846 eV + | XC potential correction : 44476.33211461 Ha 1210262.57432048 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 915.66678282 Ha 24916.56090120 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008810 Ha -0.00239730 eV + | --------------------------- + | Total energy : -839808.64529342 Ha -22852355.95350327 eV + | Total energy, T -> 0 : -839808.64538152 Ha -22852355.95590056 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64546961 Ha -22852355.95829786 eV + + Derived energy quantities: + | Kinetic energy : 852261.25529148 Ha 23191208.71218907 eV + | Electrostatic energy : -1657843.18692950 Ha -45112208.40024388 eV + | Energy correction for multipole + | error in Hartree potential : -0.08861382 Ha -2.41130475 eV + | Sum of eigenvalues per atom : -26227.44246034 eV + | Total energy (T->0) per atom : -45073.68038639 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68039112 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.336 s + | Time get_set_full_local_matrix_scalapack: 1.854681 s + Time summed over all CPUs for getting density from density matrix: real work 18083.305 s, elapsed 19492.427 s + Integration grid: deviation in total charge ( - N_e) = 1.091394E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2959E+00 + | Change of sum of eigenvalues : -0.6523E+03 eV + | Change of total energy : 0.4094E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.696 s 118.661 s + | Charge density update : 42.828 s 42.831 s + | Density mixing & preconditioning : 7.857 s 7.812 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.854 s 8.854 s + | Integration : 24.833 s 24.835 s + | Solution of K.-S. eqns. : 34.181 s 34.188 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240613, Time : 170231.699 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0583237955 + | Charge integration error : 0.0583237955 + | Normalization factor for density and gradient : 0.9999960213 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.177639E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.129586E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.177840E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00041146 eV/Angstrom + | Dipole correction potential jump : 0.04402318 eV + Time summed over all CPUs for potential: real work 4186.016 s, elapsed 4466.323 s + | RMS charge density error from multipole expansion : 0.424547E-01 + | Average real-space part of the electrostatic potential : -0.24747639 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.869 s, elapsed 12659.200 s + | Time get_set_full_local_matrix_scalapack: 2.007516 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.546 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.91249637 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.91282017 eV (relative to internal zero) + | Occupation number: 1.03652443 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91198456 eV (relative to internal zero) + | Occupation number: 0.94229894 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00083561 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00977227 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488677.02386144 Ha -13297578.39260921 eV + | XC energy correction : -34226.79016926 Ha -931358.34749651 eV + | XC potential correction : 44476.41855511 Ha 1210264.92648596 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 925.40791362 Ha 25181.63055682 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013577 Ha -0.00369462 eV + | --------------------------- + | Total energy : -839808.63520360 Ha -22852355.67894544 eV + | Total energy, T -> 0 : -839808.63533938 Ha -22852355.68264006 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63547515 Ha -22852355.68633468 eV + + Derived energy quantities: + | Kinetic energy : 852267.13595162 Ha 23191368.73309331 eV + | Electrostatic energy : -1657848.98098596 Ha -45112366.06454223 eV + | Energy correction for multipole + | error in Hartree potential : -0.08669800 Ha -2.35917256 eV + | Sum of eigenvalues per atom : -26227.96527142 eV + | Total energy (T->0) per atom : -45073.67984742 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67985470 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.844210 s + Time summed over all CPUs for getting density from density matrix: real work 18093.514 s, elapsed 19475.115 s + Integration grid: deviation in total charge ( - N_e) = 1.546141E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2281E+00 + | Change of sum of eigenvalues : -0.2651E+03 eV + | Change of total energy : 0.2746E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.789 s 118.756 s + | Charge density update : 42.785 s 42.787 s + | Density mixing & preconditioning : 7.858 s 7.812 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.830 s 8.831 s + | Integration : 24.827 s 24.829 s + | Solution of K.-S. eqns. : 34.324 s 34.335 s + | Total energy evaluation : 0.008 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240613, Time : 170430.510 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0339999994 + | Charge integration error : 0.0339999994 + | Normalization factor for density and gradient : 0.9999976806 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.881349E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.136565E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.878656E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00019113 eV/Angstrom + | Dipole correction potential jump : 0.02044919 eV + Time summed over all CPUs for potential: real work 4184.748 s, elapsed 4458.523 s + | RMS charge density error from multipole expansion : 0.424083E-01 + | Average real-space part of the electrostatic potential : -0.24748376 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.282 s, elapsed 12668.852 s + | Time get_set_full_local_matrix_scalapack: 1.998663 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.601 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93001409 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93085309 eV (relative to internal zero) + | Occupation number: 1.09444952 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92969733 eV (relative to internal zero) + | Occupation number: 0.96426980 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00115576 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01051439 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.01579276 Ha -13297768.65274095 eV + | XC energy correction : -34226.97055197 Ha -931363.25595981 eV + | XC potential correction : 44476.64489734 Ha 1210271.08557140 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 932.35823832 Ha 25370.75851459 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013132 Ha -0.00357330 eV + | --------------------------- + | Total energy : -839808.63085071 Ha -22852355.56049727 eV + | Total energy, T -> 0 : -839808.63098203 Ha -22852355.56407057 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63111334 Ha -22852355.56764387 eV + + Derived energy quantities: + | Kinetic energy : 852273.14769530 Ha 23191532.32096223 eV + | Electrostatic energy : -1657854.80799405 Ha -45112524.62549970 eV + | Energy correction for multipole + | error in Hartree potential : -0.08559987 Ha -2.32929089 eV + | Sum of eigenvalues per atom : -26228.34053795 eV + | Total energy (T->0) per atom : -45073.67961355 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67962060 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.869316 s + Time summed over all CPUs for getting density from density matrix: real work 18089.767 s, elapsed 19463.019 s + Integration grid: deviation in total charge ( - N_e) = 1.327862E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1885E+00 + | Change of sum of eigenvalues : -0.1903E+03 eV + | Change of total energy : 0.1184E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.761 s 118.732 s + | Charge density update : 42.733 s 42.735 s + | Density mixing & preconditioning : 7.870 s 7.825 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.828 s 8.829 s + | Integration : 24.848 s 24.850 s + | Solution of K.-S. eqns. : 34.340 s 34.343 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240613, Time : 170629.291 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0864928154 + | Charge integration error : 0.0864928154 + | Normalization factor for density and gradient : 0.9999940997 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.871171E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.140603E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.871407E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00049613 eV/Angstrom + | Dipole correction potential jump : 0.05308249 eV + Time summed over all CPUs for potential: real work 4180.230 s, elapsed 4447.425 s + | RMS charge density error from multipole expansion : 0.424136E-01 + | Average real-space part of the electrostatic potential : -0.24760823 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.292 s, elapsed 12677.473 s + | Time get_set_full_local_matrix_scalapack: 1.994085 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.862 s + Finished solving standard eigenproblem + | Time : 21.475 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99648995 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99785136 eV (relative to internal zero) + | Occupation number: 1.15267481 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98699152 eV (relative to internal zero) + | Occupation number: 0.17918121 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01085984 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01089701 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488711.45527482 Ha -13298515.31903767 eV + | XC energy correction : -34227.14200007 Ha -931367.92130002 eV + | XC potential correction : 44476.84896189 Ha 1210276.63845053 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 959.76294420 Ha 26116.47850335 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011205 Ha -0.00304902 eV + | --------------------------- + | Total energy : -839808.63301043 Ha -22852355.61926632 eV + | Total energy, T -> 0 : -839808.63312248 Ha -22852355.62231534 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63323453 Ha -22852355.62536436 eV + + Derived energy quantities: + | Kinetic energy : 852282.57808612 Ha 23191788.93495263 eV + | Electrostatic energy : -1657864.06909648 Ha -45112776.63291892 eV + | Energy correction for multipole + | error in Hartree potential : -0.08254807 Ha -2.24624721 eV + | Sum of eigenvalues per atom : -26229.81325254 eV + | Total energy (T->0) per atom : -45073.67972843 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67973445 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.384 s + | Time get_set_full_local_matrix_scalapack: 1.770790 s + Time summed over all CPUs for getting density from density matrix: real work 18089.894 s, elapsed 19427.693 s + Integration grid: deviation in total charge ( - N_e) = 1.637090E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1531E+00 + | Change of sum of eigenvalues : -0.7467E+03 eV + | Change of total energy : -0.5877E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.520 s 118.486 s + | Charge density update : 42.666 s 42.668 s + | Density mixing & preconditioning : 7.857 s 7.811 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.793 s 8.793 s + | Integration : 24.863 s 24.865 s + | Solution of K.-S. eqns. : 34.200 s 34.205 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240613, Time : 170827.827 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0138869441 + | Charge integration error : 0.0138869441 + | Normalization factor for density and gradient : 0.9999990527 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.289812E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.141719E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.289787E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00066349 eV/Angstrom + | Dipole correction potential jump : -0.07098812 eV + Time summed over all CPUs for potential: real work 4179.997 s, elapsed 4444.927 s + | RMS charge density error from multipole expansion : 0.424374E-01 + | Average real-space part of the electrostatic potential : -0.24766209 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.938 s, elapsed 12650.504 s + | Time get_set_full_local_matrix_scalapack: 2.000129 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.445 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99805333 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02424416 eV (relative to internal zero) + | Occupation number: 1.99978773 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99673306 eV (relative to internal zero) + | Occupation number: 0.85188514 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02751110 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.26714801 Ha -13298619.04538459 eV + | XC energy correction : -34227.20055282 Ha -931369.51460148 eV + | XC potential correction : 44476.92107736 Ha 1210278.60081216 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 963.56812163 Ha 26220.02264968 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015440 Ha -0.00420140 eV + | --------------------------- + | Total energy : -839808.62614347 Ha -22852355.43240673 eV + | Total energy, T -> 0 : -839808.62629787 Ha -22852355.43660813 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62645227 Ha -22852355.44080953 eV + + Derived energy quantities: + | Kinetic energy : 852284.95500888 Ha 23191853.61431197 eV + | Electrostatic energy : -1657866.38059953 Ha -45112839.53211722 eV + | Energy correction for multipole + | error in Hartree potential : -0.08226066 Ha -2.23842633 eV + | Sum of eigenvalues per atom : -26230.01784100 eV + | Total energy (T->0) per atom : -45073.67936215 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937043 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.409 s + | Time get_set_full_local_matrix_scalapack: 1.773780 s + Time summed over all CPUs for getting density from density matrix: real work 18094.065 s, elapsed 19464.077 s + Integration grid: deviation in total charge ( - N_e) = 2.182787E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1390E+00 + | Change of sum of eigenvalues : -0.1037E+03 eV + | Change of total energy : 0.1869E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.675 s 118.641 s + | Charge density update : 42.769 s 42.772 s + | Density mixing & preconditioning : 7.857 s 7.811 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.796 s 8.796 s + | Integration : 24.810 s 24.812 s + | Solution of K.-S. eqns. : 34.278 s 34.288 s + | Total energy evaluation : 0.024 s 0.022 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240613, Time : 171026.517 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0160008353 + | Charge integration error : 0.0160008353 + | Normalization factor for density and gradient : 0.9999989085 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.171387E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.141043E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.171547E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00028937 eV/Angstrom + | Dipole correction potential jump : -0.03096088 eV + Time summed over all CPUs for potential: real work 4179.878 s, elapsed 4515.548 s + | RMS charge density error from multipole expansion : 0.424627E-01 + | Average real-space part of the electrostatic potential : -0.24777406 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.965 s, elapsed 12660.356 s + | Time get_set_full_local_matrix_scalapack: 1.978330 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.488 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01018139 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01029511 eV (relative to internal zero) + | Occupation number: 1.01283070 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00962783 eV (relative to internal zero) + | Occupation number: 0.93760103 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00066728 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00581578 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488719.52161867 Ha -13298734.81542170 eV + | XC energy correction : -34227.18159832 Ha -931368.99882322 eV + | XC potential correction : 44476.89244769 Ha 1210277.82175917 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 967.82872112 Ha 26335.95946047 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013585 Ha -0.00369674 eV + | --------------------------- + | Total energy : -839808.62968982 Ha -22852355.52890778 eV + | Total energy, T -> 0 : -839808.62982567 Ha -22852355.53260452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62996152 Ha -22852355.53630127 eV + + Derived energy quantities: + | Kinetic energy : 852285.96975036 Ha 23191881.22683243 eV + | Electrostatic energy : -1657867.41784186 Ha -45112867.75691700 eV + | Energy correction for multipole + | error in Hartree potential : -0.08196243 Ha -2.23031122 eV + | Sum of eigenvalues per atom : -26230.24618426 eV + | Total energy (T->0) per atom : -45073.67955149 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67955878 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.846521 s + Time summed over all CPUs for getting density from density matrix: real work 18095.598 s, elapsed 19445.774 s + Integration grid: deviation in total charge ( - N_e) = 1.491571E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9288E-01 + | Change of sum of eigenvalues : -0.1158E+03 eV + | Change of total energy : -0.9650E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.689 s 118.654 s + | Charge density update : 42.702 s 42.704 s + | Density mixing & preconditioning : 7.865 s 7.820 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.927 s 8.927 s + | Integration : 24.830 s 24.832 s + | Solution of K.-S. eqns. : 34.224 s 34.230 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240613, Time : 171225.220 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0134644458 + | Charge integration error : 0.0134644458 + | Normalization factor for density and gradient : 0.9999990815 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.549415E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.141989E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.549254E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00232659 eV/Angstrom + | Dipole correction potential jump : -0.24892748 eV + Time summed over all CPUs for potential: real work 4180.222 s, elapsed 4434.711 s + | RMS charge density error from multipole expansion : 0.424985E-01 + | Average real-space part of the electrostatic potential : -0.24793329 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.320 s, elapsed 12659.105 s + | Time get_set_full_local_matrix_scalapack: 1.971833 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.896 s + Finished solving standard eigenproblem + | Time : 21.573 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01093299 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01133135 eV (relative to internal zero) + | Occupation number: 1.04492618 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00055505 eV (relative to internal zero) + | Occupation number: 0.14219591 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01077630 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01139685 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488723.48196114 Ha -13298842.58182353 eV + | XC energy correction : -34227.19837348 Ha -931369.45529857 eV + | XC potential correction : 44476.90965207 Ha 1210278.28991435 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 971.78714878 Ha 26443.67375765 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011879 Ha -0.00323251 eV + | --------------------------- + | Total energy : -839808.63117540 Ha -22852355.56933260 eV + | Total energy, T -> 0 : -839808.63129420 Ha -22852355.57256511 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63141299 Ha -22852355.57579762 eV + + Derived energy quantities: + | Kinetic energy : 852287.80612641 Ha 23191931.19716720 eV + | Electrostatic energy : -1657869.23892833 Ha -45112917.31120123 eV + | Energy correction for multipole + | error in Hartree potential : -0.08206900 Ha -2.23321120 eV + | Sum of eigenvalues per atom : -26230.45874127 eV + | Total energy (T->0) per atom : -45073.67963031 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67963668 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.358 s + | Time get_set_full_local_matrix_scalapack: 1.816063 s + Time summed over all CPUs for getting density from density matrix: real work 18090.586 s, elapsed 19463.746 s + Integration grid: deviation in total charge ( - N_e) = 1.509761E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1115E+00 + | Change of sum of eigenvalues : -0.1078E+03 eV + | Change of total energy : -0.4042E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.625 s 118.594 s + | Charge density update : 42.758 s 42.760 s + | Density mixing & preconditioning : 7.855 s 7.811 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.769 s 8.769 s + | Integration : 24.827 s 24.828 s + | Solution of K.-S. eqns. : 34.276 s 34.283 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240613, Time : 171423.861 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0092950815 + | Charge integration error : 0.0092950815 + | Normalization factor for density and gradient : 0.9999993659 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.273708E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.142709E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.273763E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00165534 eV/Angstrom + | Dipole correction potential jump : -0.17710857 eV + Time summed over all CPUs for potential: real work 4179.846 s, elapsed 4432.851 s + | RMS charge density error from multipole expansion : 0.425090E-01 + | Average real-space part of the electrostatic potential : -0.24798842 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.252 s, elapsed 12654.335 s + | Time get_set_full_local_matrix_scalapack: 1.990196 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.890 s + Finished solving standard eigenproblem + | Time : 21.496 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01873034 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01935396 eV (relative to internal zero) + | Occupation number: 1.07027607 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00826457 eV (relative to internal zero) + | Occupation number: 0.13885096 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01108938 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01144684 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488727.80771540 Ha -13298960.29158591 eV + | XC energy correction : -34227.20044449 Ha -931369.51165347 eV + | XC potential correction : 44476.91022071 Ha 1210278.30538782 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 976.11932022 Ha 26561.55814048 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012130 Ha -0.00330063 eV + | --------------------------- + | Total energy : -839808.62626059 Ha -22852355.43559358 eV + | Total energy, T -> 0 : -839808.62638188 Ha -22852355.43889421 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62650318 Ha -22852355.44219484 eV + + Derived energy quantities: + | Kinetic energy : 852288.62507390 Ha 23191953.48186236 eV + | Electrostatic energy : -1657870.05089000 Ha -45112939.40580247 eV + | Energy correction for multipole + | error in Hartree potential : -0.08189778 Ha -2.22855199 eV + | Sum of eigenvalues per atom : -26230.69091043 eV + | Total energy (T->0) per atom : -45073.67936666 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937317 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.305 s + | Time get_set_full_local_matrix_scalapack: 1.870515 s + Time summed over all CPUs for getting density from density matrix: real work 18096.841 s, elapsed 19466.944 s + Integration grid: deviation in total charge ( - N_e) = 1.764420E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1100E+00 + | Change of sum of eigenvalues : -0.1177E+03 eV + | Change of total energy : 0.1337E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.584 s 118.553 s + | Charge density update : 42.765 s 42.767 s + | Density mixing & preconditioning : 7.853 s 7.810 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.765 s 8.766 s + | Integration : 24.818 s 24.820 s + | Solution of K.-S. eqns. : 34.240 s 34.245 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240613, Time : 171622.466 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0037930909 + | Charge integration error : 0.0037930909 + | Normalization factor for density and gradient : 0.9999997412 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.869317E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.143189E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.869335E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00099590 eV/Angstrom + | Dipole correction potential jump : -0.10655418 eV + Time summed over all CPUs for potential: real work 4180.344 s, elapsed 4443.133 s + | RMS charge density error from multipole expansion : 0.425151E-01 + | Average real-space part of the electrostatic potential : -0.24801820 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.390 s, elapsed 12652.097 s + | Time get_set_full_local_matrix_scalapack: 1.975041 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.923 s + Finished solving standard eigenproblem + | Time : 21.503 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -5.02245911 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02258137 eV (relative to internal zero) + | Occupation number: 1.01379474 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.02240345 eV (relative to internal zero) + | Occupation number: 0.99371961 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00017792 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00849589 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488729.22552244 Ha -13298998.87207829 eV + | XC energy correction : -34227.23106026 Ha -931370.34475112 eV + | XC potential correction : 44476.94870065 Ha 1210279.35248008 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 977.53061861 Ha 26599.96152350 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014017 Ha -0.00381411 eV + | --------------------------- + | Total energy : -839808.62490508 Ha -22852355.39870834 eV + | Total energy, T -> 0 : -839808.62504524 Ha -22852355.40252245 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62518541 Ha -22852355.40633656 eV + + Derived energy quantities: + | Kinetic energy : 852289.74543325 Ha 23191983.96839130 eV + | Electrostatic energy : -1657871.13927807 Ha -45112969.02234852 eV + | Energy correction for multipole + | error in Hartree potential : -0.08189021 Ha -2.22834588 eV + | Sum of eigenvalues per atom : -26230.76700607 eV + | Total energy (T->0) per atom : -45073.67929492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67930244 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.268 s + | Time get_set_full_local_matrix_scalapack: 1.909955 s + Time summed over all CPUs for getting density from density matrix: real work 18104.059 s, elapsed 19500.418 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7733E-01 + | Change of sum of eigenvalues : -0.3858E+02 eV + | Change of total energy : 0.3689E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.703 s 118.665 s + | Charge density update : 42.829 s 42.831 s + | Density mixing & preconditioning : 7.855 s 7.807 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.785 s 8.786 s + | Integration : 24.814 s 24.815 s + | Solution of K.-S. eqns. : 34.279 s 34.284 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240613, Time : 171821.177 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0061100280 + | Charge integration error : 0.0061100280 + | Normalization factor for density and gradient : 0.9999995832 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.368113E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.144591E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.368087E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00223558 eV/Angstrom + | Dipole correction potential jump : -0.23919065 eV + Time summed over all CPUs for potential: real work 4180.867 s, elapsed 4439.794 s + | RMS charge density error from multipole expansion : 0.425242E-01 + | Average real-space part of the electrostatic potential : -0.24806098 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11772.527 s, elapsed 12654.286 s + | Time get_set_full_local_matrix_scalapack: 1.997174 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.909 s + Finished solving standard eigenproblem + | Time : 21.489 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.02116358 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02157750 eV (relative to internal zero) + | Occupation number: 1.04667929 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01152681 eV (relative to internal zero) + | Occupation number: 0.17293156 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01005069 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01018238 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488727.78955211 Ha -13298959.79733752 eV + | XC energy correction : -34227.37514667 Ha -931374.26554166 eV + | XC potential correction : 44477.13268735 Ha 1210284.35901307 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 976.04857562 Ha 26559.63308183 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012919 Ha -0.00351545 eV + | --------------------------- + | Total energy : -839808.63107744 Ha -22852355.56666677 eV + | Total energy, T -> 0 : -839808.63120663 Ha -22852355.57018222 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63133582 Ha -22852355.57369766 eV + + Derived energy quantities: + | Kinetic energy : 852293.92474166 Ha 23192097.69315931 eV + | Electrostatic energy : -1657875.18067243 Ha -45113078.99428442 eV + | Energy correction for multipole + | error in Hartree potential : -0.08195879 Ha -2.23021215 eV + | Sum of eigenvalues per atom : -26230.68993558 eV + | Total energy (T->0) per atom : -45073.67962561 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67963254 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.908532 s + Time summed over all CPUs for getting density from density matrix: real work 18106.690 s, elapsed 19482.516 s + Integration grid: deviation in total charge ( - N_e) = 1.728040E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6492E-01 + | Change of sum of eigenvalues : 0.3907E+02 eV + | Change of total energy : -0.1680E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.656 s 118.624 s + | Charge density update : 42.788 s 42.790 s + | Density mixing & preconditioning : 7.860 s 7.818 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.779 s 8.779 s + | Integration : 24.818 s 24.820 s + | Solution of K.-S. eqns. : 34.269 s 34.274 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240613, Time : 172019.846 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0126709645 + | Charge integration error : 0.0126709645 + | Normalization factor for density and gradient : 0.9999991356 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.306161E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.144819E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.306359E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128762 eV/Angstrom + | Dipole correction potential jump : -0.13776612 eV + Time summed over all CPUs for potential: real work 4179.399 s, elapsed 4439.661 s + | RMS charge density error from multipole expansion : 0.425575E-01 + | Average real-space part of the electrostatic potential : -0.24813398 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.525 s, elapsed 12647.361 s + | Time get_set_full_local_matrix_scalapack: 2.006234 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.922 s + Finished solving standard eigenproblem + | Time : 21.768 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.02766104 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02782326 eV (relative to internal zero) + | Occupation number: 1.01830384 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01824606 eV (relative to internal zero) + | Occupation number: 0.18303176 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00957720 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488730.44826466 Ha -13299032.14458706 eV + | XC energy correction : -34227.45808705 Ha -931376.52246431 eV + | XC potential correction : 44477.23648268 Ha 1210287.18342768 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 978.69296888 Ha 26631.59068356 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013657 Ha -0.00371623 eV + | --------------------------- + | Total energy : -839808.62454178 Ha -22852355.38882264 eV + | Total energy, T -> 0 : -839808.62467835 Ha -22852355.39253886 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62481492 Ha -22852355.39625510 eV + + Derived energy quantities: + | Kinetic energy : 852297.13439630 Ha 23192185.03230597 eV + | Electrostatic energy : -1657878.30085104 Ha -45113163.89866430 eV + | Energy correction for multipole + | error in Hartree potential : -0.08179031 Ha -2.22562762 eV + | Sum of eigenvalues per atom : -26230.83263232 eV + | Total energy (T->0) per atom : -45073.67927522 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67928255 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.878650 s + Time summed over all CPUs for getting density from density matrix: real work 18095.335 s, elapsed 19460.373 s + Integration grid: deviation in total charge ( - N_e) = 1.928129E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9548E-01 + | Change of sum of eigenvalues : -0.7235E+02 eV + | Change of total energy : 0.1778E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.927 s 118.903 s + | Charge density update : 42.782 s 42.783 s + | Density mixing & preconditioning : 7.851 s 7.811 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.778 s 8.779 s + | Integration : 24.804 s 24.806 s + | Solution of K.-S. eqns. : 34.550 s 34.560 s + | Total energy evaluation : 0.023 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240613, Time : 172218.798 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0064930801 + | Charge integration error : 0.0064930801 + | Normalization factor for density and gradient : 0.9999995571 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.556397E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146322E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.556448E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00049192 eV/Angstrom + | Dipole correction potential jump : -0.05263139 eV + Time summed over all CPUs for potential: real work 4180.019 s, elapsed 4448.574 s + | RMS charge density error from multipole expansion : 0.425718E-01 + | Average real-space part of the electrostatic potential : -0.24818251 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.129 s, elapsed 12649.735 s + | Time get_set_full_local_matrix_scalapack: 1.978660 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.471 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.02695999 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.05453726 eV (relative to internal zero) + | Occupation number: 1.99990381 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.02624492 eV (relative to internal zero) + | Occupation number: 0.91945037 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02829234 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02837741 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488725.82544116 Ha -13298906.35115929 eV + | XC energy correction : -34227.54657534 Ha -931378.93035325 eV + | XC potential correction : 44477.34886784 Ha 1210290.24158334 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 974.04305712 Ha 26505.06014674 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013980 Ha -0.00380424 eV + | --------------------------- + | Total energy : -839808.62773318 Ha -22852355.47566497 eV + | Total energy, T -> 0 : -839808.62787298 Ha -22852355.47946921 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62801279 Ha -22852355.48327345 eV + + Derived energy quantities: + | Kinetic energy : 852300.11289406 Ha 23192266.08135356 eV + | Electrostatic energy : -1657881.19405190 Ha -45113242.62666528 eV + | Energy correction for multipole + | error in Hartree potential : -0.08178906 Ha -2.22559361 eV + | Sum of eigenvalues per atom : -26230.58451905 eV + | Total energy (T->0) per atom : -45073.67944668 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67945419 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.374 s + | Time get_set_full_local_matrix_scalapack: 1.833766 s + Time summed over all CPUs for getting density from density matrix: real work 18106.717 s, elapsed 19472.031 s + Integration grid: deviation in total charge ( - N_e) = 2.110028E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4023E-01 + | Change of sum of eigenvalues : 0.1258E+03 eV + | Change of total energy : -0.8684E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.660 s 118.633 s + | Charge density update : 42.807 s 42.810 s + | Density mixing & preconditioning : 7.858 s 7.818 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.807 s 8.807 s + | Integration : 24.810 s 24.811 s + | Solution of K.-S. eqns. : 34.231 s 34.237 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240613, Time : 172417.477 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0009368864 + | Charge integration error : 0.0009368864 + | Normalization factor for density and gradient : 0.9999999361 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.376199E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146462E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.376049E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00165054 eV/Angstrom + | Dipole correction potential jump : -0.17659492 eV + Time summed over all CPUs for potential: real work 4180.717 s, elapsed 4439.620 s + | RMS charge density error from multipole expansion : 0.425846E-01 + | Average real-space part of the electrostatic potential : -0.24824804 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.647 s, elapsed 12648.387 s + | Time get_set_full_local_matrix_scalapack: 1.984069 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.429 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01727143 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01774236 eV (relative to internal zero) + | Occupation number: 1.05310010 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00723120 eV (relative to internal zero) + | Occupation number: 0.15563585 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01051117 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01065970 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488722.85206721 Ha -13298825.44153737 eV + | XC energy correction : -34227.67764014 Ha -931382.49680799 eV + | XC potential correction : 44477.51704260 Ha 1210294.81785163 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 971.03531826 Ha 26423.21540824 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012825 Ha -0.00348985 eV + | --------------------------- + | Total energy : -839808.62498812 Ha -22852355.40096800 eV + | Total energy, T -> 0 : -839808.62511637 Ha -22852355.40445786 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62524462 Ha -22852355.40794770 eV + + Derived energy quantities: + | Kinetic energy : 852303.61873018 Ha 23192361.48000830 eV + | Electrostatic energy : -1657884.56607815 Ha -45113334.38416832 eV + | Energy correction for multipole + | error in Hartree potential : -0.08228531 Ha -2.23909727 eV + | Sum of eigenvalues per atom : -26230.42493400 eV + | Total energy (T->0) per atom : -45073.67929873 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67930562 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.369 s + | Time get_set_full_local_matrix_scalapack: 1.816444 s + Time summed over all CPUs for getting density from density matrix: real work 18093.830 s, elapsed 19460.953 s + Integration grid: deviation in total charge ( - N_e) = 2.382876E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7636E-01 + | Change of sum of eigenvalues : 0.8091E+02 eV + | Change of total energy : 0.7470E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.534 s 118.500 s + | Charge density update : 42.765 s 42.767 s + | Density mixing & preconditioning : 7.857 s 7.814 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.802 s 8.802 s + | Integration : 24.806 s 24.807 s + | Solution of K.-S. eqns. : 34.159 s 34.165 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240613, Time : 172616.036 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001985970 + | Charge integration error : 0.0001985970 + | Normalization factor for density and gradient : 0.9999999865 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.180764E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147690E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.181022E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00134335 eV/Angstrom + | Dipole correction potential jump : -0.14372889 eV + Time summed over all CPUs for potential: real work 4180.808 s, elapsed 4439.442 s + | RMS charge density error from multipole expansion : 0.425723E-01 + | Average real-space part of the electrostatic potential : -0.24827405 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.152 s, elapsed 12648.677 s + | Time get_set_full_local_matrix_scalapack: 2.008632 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.515 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01359201 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01363509 eV (relative to internal zero) + | Occupation number: 1.00486173 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00434903 eV (relative to internal zero) + | Occupation number: 0.19116015 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00928607 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00942108 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488720.63568252 Ha -13298765.13064147 eV + | XC energy correction : -34227.67955395 Ha -931382.54888540 eV + | XC potential correction : 44477.51965405 Ha 1210294.88891262 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 968.81895063 Ha 26362.90497653 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013802 Ha -0.00375564 eV + | --------------------------- + | Total energy : -839808.62427343 Ha -22852355.38152023 eV + | Total energy, T -> 0 : -839808.62441144 Ha -22852355.38527586 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62454946 Ha -22852355.38903150 eV + + Derived energy quantities: + | Kinetic energy : 852303.67993175 Ha 23192363.14538791 eV + | Electrostatic energy : -1657884.62465123 Ha -45113335.97802273 eV + | Energy correction for multipole + | error in Hartree potential : -0.08247456 Ha -2.24424693 eV + | Sum of eigenvalues per atom : -26230.30597760 eV + | Total energy (T->0) per atom : -45073.67926090 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926831 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.265 s + | Time get_set_full_local_matrix_scalapack: 1.913440 s + Time summed over all CPUs for getting density from density matrix: real work 18105.188 s, elapsed 19493.285 s + Integration grid: deviation in total charge ( - N_e) = 2.273737E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3983E-01 + | Change of sum of eigenvalues : 0.6031E+02 eV + | Change of total energy : 0.1945E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.596 s 118.552 s + | Charge density update : 42.818 s 42.821 s + | Density mixing & preconditioning : 7.791 s 7.734 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.778 s 8.779 s + | Integration : 24.806 s 24.807 s + | Solution of K.-S. eqns. : 34.264 s 34.269 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240613, Time : 172814.639 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0053384780 + | Charge integration error : 0.0053384780 + | Normalization factor for density and gradient : 0.9999996358 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.298276E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147771E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.297625E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146289 eV/Angstrom + | Dipole correction potential jump : -0.15651878 eV + Time summed over all CPUs for potential: real work 4180.995 s, elapsed 4444.487 s + | RMS charge density error from multipole expansion : 0.425736E-01 + | Average real-space part of the electrostatic potential : -0.24837765 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.689 s, elapsed 12647.377 s + | Time get_set_full_local_matrix_scalapack: 1.992394 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.661 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00840273 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00890156 eV (relative to internal zero) + | Occupation number: 1.05624003 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99838855 eV (relative to internal zero) + | Occupation number: 0.15671153 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01051301 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01052854 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488717.94944946 Ha -13298692.03452096 eV + | XC energy correction : -34227.71636855 Ha -931383.55066155 eV + | XC potential correction : 44477.56581054 Ha 1210296.14489473 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 966.12272358 Ha 26289.53690545 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013091 Ha -0.00356216 eV + | --------------------------- + | Total energy : -839808.62492553 Ha -22852355.39926483 eV + | Total energy, T -> 0 : -839808.62505644 Ha -22852355.40282699 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62518734 Ha -22852355.40638915 eV + + Derived energy quantities: + | Kinetic energy : 852305.16795691 Ha 23192403.63661266 eV + | Electrostatic energy : -1657886.07651389 Ha -45113375.48521594 eV + | Energy correction for multipole + | error in Hartree potential : -0.08288535 Ha -2.25542506 eV + | Sum of eigenvalues per atom : -26230.16180379 eV + | Total energy (T->0) per atom : -45073.67929552 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67930254 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.891485 s + Time summed over all CPUs for getting density from density matrix: real work 18102.957 s, elapsed 19513.817 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2349E-01 + | Change of sum of eigenvalues : 0.7310E+02 eV + | Change of total energy : -0.1774E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.847 s 118.811 s + | Charge density update : 42.843 s 42.845 s + | Density mixing & preconditioning : 7.873 s 7.825 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.787 s 8.788 s + | Integration : 24.804 s 24.806 s + | Solution of K.-S. eqns. : 34.399 s 34.405 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240613, Time : 173013.500 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031918149 + | Charge integration error : 0.0031918149 + | Normalization factor for density and gradient : 0.9999997823 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.385188E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147555E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.388521E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00133158 eV/Angstrom + | Dipole correction potential jump : -0.14246924 eV + Time summed over all CPUs for potential: real work 4181.200 s, elapsed 4470.265 s + | RMS charge density error from multipole expansion : 0.425664E-01 + | Average real-space part of the electrostatic potential : -0.24842023 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.770 s, elapsed 12659.856 s + | Time get_set_full_local_matrix_scalapack: 1.994883 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.542 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00554081 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00582588 eV (relative to internal zero) + | Occupation number: 1.03215829 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99589461 eV (relative to internal zero) + | Occupation number: 0.17251127 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00993127 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488716.65437841 Ha -13298656.79384446 eV + | XC energy correction : -34227.68586793 Ha -931382.72069733 eV + | XC potential correction : 44477.52604143 Ha 1210295.06272202 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 964.83715456 Ha 26254.55479260 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013533 Ha -0.00368255 eV + | --------------------------- + | Total energy : -839808.62469198 Ha -22852355.39290967 eV + | Total energy, T -> 0 : -839808.62482731 Ha -22852355.39659222 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62496264 Ha -22852355.40027477 eV + + Derived energy quantities: + | Kinetic energy : 852304.67973397 Ha 23192390.35139055 eV + | Electrostatic energy : -1657885.61855803 Ha -45113363.02360290 eV + | Energy correction for multipole + | error in Hartree potential : -0.08297421 Ha -2.25784313 eV + | Sum of eigenvalues per atom : -26230.09229555 eV + | Total energy (T->0) per atom : -45073.67928322 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67929048 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.257 s + | Time get_set_full_local_matrix_scalapack: 1.888064 s + Time summed over all CPUs for getting density from density matrix: real work 18103.372 s, elapsed 19467.624 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3759E-01 + | Change of sum of eigenvalues : 0.3524E+02 eV + | Change of total energy : 0.6355E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.705 s 118.668 s + | Charge density update : 42.734 s 42.736 s + | Density mixing & preconditioning : 7.875 s 7.829 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.842 s 8.843 s + | Integration : 24.828 s 24.829 s + | Solution of K.-S. eqns. : 34.282 s 34.289 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240613, Time : 173212.217 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032203844 + | Charge integration error : 0.0032203844 + | Normalization factor for density and gradient : 0.9999997803 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.351072E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147471E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.350981E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00101229 eV/Angstrom + | Dipole correction potential jump : -0.10830793 eV + Time summed over all CPUs for potential: real work 4181.252 s, elapsed 4441.444 s + | RMS charge density error from multipole expansion : 0.425633E-01 + | Average real-space part of the electrostatic potential : -0.24847498 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11774.133 s, elapsed 12647.408 s + | Time get_set_full_local_matrix_scalapack: 1.991077 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.939 s + Finished solving standard eigenproblem + | Time : 21.547 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -5.00258104 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.03012870 eV (relative to internal zero) + | Occupation number: 1.99990214 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00237173 eV (relative to internal zero) + | Occupation number: 0.97638543 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02775697 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.00858056 Ha -13298612.00940634 eV + | XC energy correction : -34227.67315961 Ha -931382.37488639 eV + | XC potential correction : 44477.50903895 Ha 1210294.60006117 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 963.19621675 Ha 26209.90260294 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014347 Ha -0.00390390 eV + | --------------------------- + | Total energy : -839808.62412609 Ha -22852355.37751112 eV + | Total energy, T -> 0 : -839808.62426956 Ha -22852355.38141502 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62441303 Ha -22852355.38531892 eV + + Derived energy quantities: + | Kinetic energy : 852304.74539971 Ha 23192392.13824609 eV + | Electrostatic energy : -1657885.69636620 Ha -45113365.14087082 eV + | Energy correction for multipole + | error in Hartree potential : -0.08312603 Ha -2.26197448 eV + | Sum of eigenvalues per atom : -26230.00396333 eV + | Total energy (T->0) per atom : -45073.67925328 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926098 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.912613 s + Time summed over all CPUs for getting density from density matrix: real work 18096.097 s, elapsed 19496.318 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3106E-01 + | Change of sum of eigenvalues : 0.4478E+02 eV + | Change of total energy : 0.1540E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.753 s 118.720 s + | Charge density update : 42.830 s 42.833 s + | Density mixing & preconditioning : 7.853 s 7.807 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.781 s 8.782 s + | Integration : 24.804 s 24.806 s + | Solution of K.-S. eqns. : 34.342 s 34.350 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240613, Time : 173410.988 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003722014 + | Charge integration error : 0.0003722014 + | Normalization factor for density and gradient : 0.9999999746 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.206935E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147435E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.207035E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104133 eV/Angstrom + | Dipole correction potential jump : -0.11141449 eV + Time summed over all CPUs for potential: real work 4180.899 s, elapsed 4439.142 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24849218 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11769.574 s, elapsed 12654.268 s + | Time get_set_full_local_matrix_scalapack: 1.982114 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.561 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00103097 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02915727 eV (relative to internal zero) + | Occupation number: 1.99993040 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00096232 eV (relative to internal zero) + | Occupation number: 0.99225467 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02819494 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.27982772 Ha -13298592.17903267 eV + | XC energy correction : -34227.67408995 Ha -931382.40020228 eV + | XC potential correction : 44477.51015863 Ha 1210294.63052900 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 962.46719092 Ha 26190.06480084 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014158 Ha -0.00385256 eV + | --------------------------- + | Total energy : -839808.62420975 Ha -22852355.37978760 eV + | Total energy, T -> 0 : -839808.62435133 Ha -22852355.38364016 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62449291 Ha -22852355.38749272 eV + + Derived energy quantities: + | Kinetic energy : 852304.87771098 Ha 23192395.73861894 eV + | Electrostatic energy : -1657885.82783078 Ha -45113368.71820425 eV + | Energy correction for multipole + | error in Hartree potential : -0.08320362 Ha -2.26408560 eV + | Sum of eigenvalues per atom : -26229.96485016 eV + | Total energy (T->0) per atom : -45073.67925767 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926527 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.846768 s + Time summed over all CPUs for getting density from density matrix: real work 18103.315 s, elapsed 19413.312 s + Integration grid: deviation in total charge ( - N_e) = 2.437446E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1590E-01 + | Change of sum of eigenvalues : 0.1983E+02 eV + | Change of total energy : -0.2276E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.580 s 118.545 s + | Charge density update : 42.682 s 42.684 s + | Density mixing & preconditioning : 7.867 s 7.820 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.777 s 8.778 s + | Integration : 24.818 s 24.819 s + | Solution of K.-S. eqns. : 34.296 s 34.302 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240613, Time : 173609.579 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016724855 + | Charge integration error : 0.0016724855 + | Normalization factor for density and gradient : 0.9999998859 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.497302E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147696E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.497566E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00093547 eV/Angstrom + | Dipole correction potential jump : -0.10008823 eV + Time summed over all CPUs for potential: real work 4181.702 s, elapsed 4436.155 s + | RMS charge density error from multipole expansion : 0.425610E-01 + | Average real-space part of the electrostatic potential : -0.24852506 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.226 s, elapsed 12645.825 s + | Time get_set_full_local_matrix_scalapack: 1.992295 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.915 s + Finished solving standard eigenproblem + | Time : 21.640 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00010742 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02778322 eV (relative to internal zero) + | Occupation number: 1.99990920 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99978808 eV (relative to internal zero) + | Occupation number: 0.96397803 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02799514 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.61042418 Ha -13298573.96363560 eV + | XC energy correction : -34227.68980599 Ha -931382.82785763 eV + | XC potential correction : 44477.52996078 Ha 1210295.16937312 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.79380019 Ha 26171.74090664 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014495 Ha -0.00394439 eV + | --------------------------- + | Total energy : -839808.62411084 Ha -22852355.37709597 eV + | Total energy, T -> 0 : -839808.62425579 Ha -22852355.38104035 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62440074 Ha -22852355.38498474 eV + + Derived energy quantities: + | Kinetic energy : 852305.65081835 Ha 23192416.77594098 eV + | Electrostatic energy : -1657886.58512320 Ha -45113389.32517932 eV + | Energy correction for multipole + | error in Hartree potential : -0.08327780 Ha -2.26610437 eV + | Sum of eigenvalues per atom : -26229.92892236 eV + | Total energy (T->0) per atom : -45073.67925255 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926032 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.850287 s + Time summed over all CPUs for getting density from density matrix: real work 18105.347 s, elapsed 19472.500 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1896E-01 + | Change of sum of eigenvalues : 0.1822E+02 eV + | Change of total energy : 0.2692E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.743 s 118.712 s + | Charge density update : 42.767 s 42.769 s + | Density mixing & preconditioning : 7.868 s 7.826 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.774 s 8.775 s + | Integration : 24.801 s 24.803 s + | Solution of K.-S. eqns. : 34.391 s 34.398 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240613, Time : 173808.342 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0014429089 + | Charge integration error : 0.0014429089 + | Normalization factor for density and gradient : 0.9999999016 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.158317E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147978E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.158322E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00092130 eV/Angstrom + | Dipole correction potential jump : -0.09857230 eV + Time summed over all CPUs for potential: real work 4181.606 s, elapsed 4441.765 s + | RMS charge density error from multipole expansion : 0.425638E-01 + | Average real-space part of the electrostatic potential : -0.24854449 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.686 s, elapsed 12648.079 s + | Time get_set_full_local_matrix_scalapack: 1.988540 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.559 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99980039 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02759687 eV (relative to internal zero) + | Occupation number: 1.99991541 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99937053 eV (relative to internal zero) + | Occupation number: 0.95152623 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02822634 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02823924 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.28461036 Ha -13298565.09779049 eV + | XC energy correction : -34227.70415589 Ha -931383.21833817 eV + | XC potential correction : 44477.54803738 Ha 1210295.66126242 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.46428228 Ha 26162.77426801 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014620 Ha -0.00397840 eV + | --------------------------- + | Total energy : -839808.62408823 Ha -22852355.37648073 eV + | Total energy, T -> 0 : -839808.62423443 Ha -22852355.38045913 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62438063 Ha -22852355.38443753 eV + + Derived energy quantities: + | Kinetic energy : 852306.30038754 Ha 23192434.45161776 eV + | Electrostatic energy : -1657887.22031987 Ha -45113406.60976031 eV + | Energy correction for multipole + | error in Hartree potential : -0.08328892 Ha -2.26640673 eV + | Sum of eigenvalues per atom : -26229.91143548 eV + | Total energy (T->0) per atom : -45073.67925140 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925925 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.842628 s + Time summed over all CPUs for getting density from density matrix: real work 18111.961 s, elapsed 19456.333 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1444E-01 + | Change of sum of eigenvalues : 0.8866E+01 eV + | Change of total energy : 0.6152E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.608 s 118.571 s + | Charge density update : 42.719 s 42.721 s + | Density mixing & preconditioning : 7.862 s 7.815 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.782 s 8.783 s + | Integration : 24.806 s 24.807 s + | Solution of K.-S. eqns. : 34.297 s 34.303 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240613, Time : 174006.961 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0030739819 + | Charge integration error : 0.0030739819 + | Normalization factor for density and gradient : 0.9999997903 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.214767E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148802E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.214663E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00098386 eV/Angstrom + | Dipole correction potential jump : -0.10526518 eV + Time summed over all CPUs for potential: real work 4181.287 s, elapsed 4438.898 s + | RMS charge density error from multipole expansion : 0.425732E-01 + | Average real-space part of the electrostatic potential : -0.24859415 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.593 s, elapsed 12649.081 s + | Time get_set_full_local_matrix_scalapack: 1.988911 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.890 s + Finished solving standard eigenproblem + | Time : 21.559 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00109601 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02779525 eV (relative to internal zero) + | Occupation number: 1.99984053 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00101412 eV (relative to internal zero) + | Occupation number: 0.99075915 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02678113 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02680110 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.82083440 Ha -13298579.68918910 eV + | XC energy correction : -34227.74216518 Ha -931384.25262345 eV + | XC potential correction : 44477.59595268 Ha 1210296.96510390 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.99056988 Ha 26177.09528251 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014247 Ha -0.00387670 eV + | --------------------------- + | Total energy : -839808.62411865 Ha -22852355.37730864 eV + | Total energy, T -> 0 : -839808.62426112 Ha -22852355.38118534 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62440359 Ha -22852355.38506205 eV + + Derived energy quantities: + | Kinetic energy : 852308.10515158 Ha 23192483.56174603 eV + | Electrostatic energy : -1657888.98710506 Ha -45113454.68643122 eV + | Energy correction for multipole + | error in Hartree potential : -0.08329462 Ha -2.26656201 eV + | Sum of eigenvalues per atom : -26229.94021536 eV + | Total energy (T->0) per atom : -45073.67925283 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926048 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.492 s + | Time get_set_full_local_matrix_scalapack: 1.676940 s + Time summed over all CPUs for getting density from density matrix: real work 18106.144 s, elapsed 19492.449 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1293E-01 + | Change of sum of eigenvalues : -0.1459E+02 eV + | Change of total energy : -0.8279E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.695 s 118.661 s + | Charge density update : 42.811 s 42.814 s + | Density mixing & preconditioning : 7.875 s 7.831 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.777 s 8.778 s + | Integration : 24.808 s 24.809 s + | Solution of K.-S. eqns. : 34.279 s 34.287 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240613, Time : 174205.664 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0039279259 + | Charge integration error : 0.0039279259 + | Normalization factor for density and gradient : 0.9999997320 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.425007E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149209E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.424998E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00064010 eV/Angstrom + | Dipole correction potential jump : -0.06848603 eV + Time summed over all CPUs for potential: real work 4181.350 s, elapsed 4443.917 s + | RMS charge density error from multipole expansion : 0.425718E-01 + | Average real-space part of the electrostatic potential : -0.24865019 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11769.526 s, elapsed 12651.551 s + | Time get_set_full_local_matrix_scalapack: 1.989228 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.705 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00055525 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02763335 eV (relative to internal zero) + | Occupation number: 1.99987156 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99885802 eV (relative to internal zero) + | Occupation number: 0.81031129 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02877533 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02880863 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.82572723 Ha -13298552.61094512 eV + | XC energy correction : -34227.73471688 Ha -931384.04994500 eV + | XC potential correction : 44477.58545153 Ha 1210296.67935327 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 960.99843855 Ha 26150.09801525 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015574 Ha -0.00423781 eV + | --------------------------- + | Total energy : -839808.62419566 Ha -22852355.37940411 eV + | Total energy, T -> 0 : -839808.62435140 Ha -22852355.38364192 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62450713 Ha -22852355.38787974 eV + + Derived energy quantities: + | Kinetic energy : 852308.72700290 Ha 23192500.48318151 eV + | Electrostatic energy : -1657889.61648168 Ha -45113471.81264061 eV + | Energy correction for multipole + | error in Hartree potential : -0.08330330 Ha -2.26679825 eV + | Sum of eigenvalues per atom : -26229.88680660 eV + | Total energy (T->0) per atom : -45073.67925768 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926603 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.905515 s + Time summed over all CPUs for getting density from density matrix: real work 18109.207 s, elapsed 19461.006 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1359E-01 + | Change of sum of eigenvalues : 0.2708E+02 eV + | Change of total energy : -0.2095E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.798 s 118.769 s + | Charge density update : 42.752 s 42.754 s + | Density mixing & preconditioning : 7.858 s 7.820 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.787 s 8.788 s + | Integration : 24.814 s 24.815 s + | Solution of K.-S. eqns. : 34.446 s 34.450 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240613, Time : 174404.482 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9989663287 + | Charge integration error : -0.0010336713 + | Normalization factor for density and gradient : 1.0000000705 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.233135E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149149E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.232917E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00086859 eV/Angstrom + | Dipole correction potential jump : -0.09293247 eV + Time summed over all CPUs for potential: real work 4180.991 s, elapsed 4445.090 s + | RMS charge density error from multipole expansion : 0.425702E-01 + | Average real-space part of the electrostatic potential : -0.24864818 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.346 s, elapsed 12655.332 s + | Time get_set_full_local_matrix_scalapack: 2.000791 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.643 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99978900 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02695804 eV (relative to internal zero) + | Occupation number: 1.99987810 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99931817 eV (relative to internal zero) + | Occupation number: 0.94691233 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02763986 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02765749 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.00275557 Ha -13298557.42813150 eV + | XC energy correction : -34227.73684164 Ha -931384.10776276 eV + | XC potential correction : 44477.58838002 Ha 1210296.75904159 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.17484078 Ha 26154.89816432 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014650 Ha -0.00398639 eV + | --------------------------- + | Total energy : -839808.62401804 Ha -22852355.37457087 eV + | Total energy, T -> 0 : -839808.62416454 Ha -22852355.37855725 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62431104 Ha -22852355.38254364 eV + + Derived energy quantities: + | Kinetic energy : 852308.74257843 Ha 23192500.90701314 eV + | Electrostatic energy : -1657889.62975483 Ha -45113472.17382124 eV + | Energy correction for multipole + | error in Hartree potential : -0.08333748 Ha -2.26772810 eV + | Sum of eigenvalues per atom : -26229.89630795 eV + | Total energy (T->0) per atom : -45073.67924765 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925551 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.369 s + | Time get_set_full_local_matrix_scalapack: 1.769673 s + Time summed over all CPUs for getting density from density matrix: real work 18105.048 s, elapsed 19465.454 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1743E-01 + | Change of sum of eigenvalues : -0.4817E+01 eV + | Change of total energy : 0.4833E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.712 s 118.678 s + | Charge density update : 42.723 s 42.726 s + | Density mixing & preconditioning : 7.864 s 7.819 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.789 s 8.790 s + | Integration : 24.819 s 24.821 s + | Solution of K.-S. eqns. : 34.375 s 34.381 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240613, Time : 174603.211 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004161906 + | Charge integration error : 0.0004161906 + | Normalization factor for density and gradient : 0.9999999716 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.697711E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149241E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.697853E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00077930 eV/Angstrom + | Dipole correction potential jump : -0.08337945 eV + Time summed over all CPUs for potential: real work 4180.934 s, elapsed 4440.869 s + | RMS charge density error from multipole expansion : 0.425709E-01 + | Average real-space part of the electrostatic potential : -0.24865517 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.327 s, elapsed 12651.276 s + | Time get_set_full_local_matrix_scalapack: 1.978783 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.877 s + Finished solving standard eigenproblem + | Time : 21.543 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99979262 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02651466 eV (relative to internal zero) + | Occupation number: 1.99984258 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99897913 eV (relative to internal zero) + | Occupation number: 0.90841000 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02753553 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02754096 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.79749501 Ha -13298551.84270737 eV + | XC energy correction : -34227.73965990 Ha -931384.18445140 eV + | XC potential correction : 44477.59188524 Ha 1210296.85442328 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 960.96889955 Ha 26149.29421809 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014981 Ha -0.00407645 eV + | --------------------------- + | Total energy : -839808.62401176 Ha -22852355.37439990 eV + | Total energy, T -> 0 : -839808.62416157 Ha -22852355.37847636 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62431137 Ha -22852355.38255281 eV + + Derived energy quantities: + | Kinetic energy : 852308.93308540 Ha 23192506.09097150 eV + | Electrostatic energy : -1657889.81743726 Ha -45113477.28092000 eV + | Energy correction for multipole + | error in Hartree potential : -0.08334018 Ha -2.26780171 eV + | Sum of eigenvalues per atom : -26229.88529134 eV + | Total energy (T->0) per atom : -45073.67924749 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925553 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.263 s + | Time get_set_full_local_matrix_scalapack: 1.881993 s + Time summed over all CPUs for getting density from density matrix: real work 18114.229 s, elapsed 19497.279 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4856E-02 + | Change of sum of eigenvalues : 0.5585E+01 eV + | Change of total energy : 0.1710E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.673 s 118.636 s + | Charge density update : 42.794 s 42.797 s + | Density mixing & preconditioning : 7.865 s 7.817 s + | Hartree multipole update : 0.091 s 0.092 s + | Hartree multipole summation : 8.804 s 8.804 s + | Integration : 24.812 s 24.814 s + | Solution of K.-S. eqns. : 34.256 s 34.260 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240613, Time : 174801.873 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002764505 + | Charge integration error : 0.0002764505 + | Normalization factor for density and gradient : 0.9999999811 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.889091E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149256E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.889451E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084364 eV/Angstrom + | Dipole correction potential jump : -0.09026342 eV + Time summed over all CPUs for potential: real work 4181.166 s, elapsed 4437.363 s + | RMS charge density error from multipole expansion : 0.425711E-01 + | Average real-space part of the electrostatic potential : -0.24865810 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.049 s, elapsed 12651.709 s + | Time get_set_full_local_matrix_scalapack: 1.994919 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.548 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99958501 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02660015 eV (relative to internal zero) + | Occupation number: 1.99986683 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99903377 eV (relative to internal zero) + | Occupation number: 0.93786150 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02756638 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02757031 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.81455110 Ha -13298552.30682727 eV + | XC energy correction : -34227.73992033 Ha -931384.19153813 eV + | XC potential correction : 44477.59215695 Ha 1210296.86181696 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 960.98594940 Ha 26149.75816817 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014727 Ha -0.00400754 eV + | --------------------------- + | Total energy : -839808.62400672 Ha -22852355.37426277 eV + | Total energy, T -> 0 : -839808.62415399 Ha -22852355.37827030 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62430127 Ha -22852355.38227785 eV + + Derived energy quantities: + | Kinetic energy : 852308.97131106 Ha 23192507.13114461 eV + | Electrostatic energy : -1657889.85539744 Ha -45113478.31386925 eV + | Energy correction for multipole + | error in Hartree potential : -0.08334362 Ha -2.26789539 eV + | Sum of eigenvalues per atom : -26229.88620676 eV + | Total energy (T->0) per atom : -45073.67924708 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925499 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.830602 s + Time summed over all CPUs for getting density from density matrix: real work 18109.732 s, elapsed 19491.199 s + Integration grid: deviation in total charge ( - N_e) = 3.146852E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5141E-02 + | Change of sum of eigenvalues : -0.4641E+00 eV + | Change of total energy : 0.1371E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.661 s 118.649 s + | Charge density update : 42.797 s 42.800 s + | Density mixing & preconditioning : 7.865 s 7.843 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.776 s 8.776 s + | Integration : 24.812 s 24.814 s + | Solution of K.-S. eqns. : 34.270 s 34.275 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240613, Time : 175000.573 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0022276865 + | Charge integration error : 0.0022276865 + | Normalization factor for density and gradient : 0.9999998480 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.635515E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149484E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.635623E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00079843 eV/Angstrom + | Dipole correction potential jump : -0.08542635 eV + Time summed over all CPUs for potential: real work 4181.339 s, elapsed 4448.429 s + | RMS charge density error from multipole expansion : 0.425732E-01 + | Average real-space part of the electrostatic potential : -0.24867686 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.481 s, elapsed 12649.031 s + | Time get_set_full_local_matrix_scalapack: 1.987066 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.923 s + Finished solving standard eigenproblem + | Time : 21.566 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00008785 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02732180 eV (relative to internal zero) + | Occupation number: 1.99988259 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99927346 eV (relative to internal zero) + | Occupation number: 0.90830874 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02804834 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.96316746 Ha -13298556.35088397 eV + | XC energy correction : -34227.73929811 Ha -931384.17460658 eV + | XC potential correction : 44477.59085418 Ha 1210296.82636681 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.13524957 Ha 26153.82083268 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014977 Ha -0.00407553 eV + | --------------------------- + | Total energy : -839808.62400344 Ha -22852355.37417357 eV + | Total energy, T -> 0 : -839808.62415321 Ha -22852355.37824910 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62430299 Ha -22852355.38232464 eV + + Derived energy quantities: + | Kinetic energy : 852309.26816826 Ha 23192515.20904023 eV + | Electrostatic energy : -1657890.15287360 Ha -45113486.40860721 eV + | Energy correction for multipole + | error in Hartree potential : -0.08331190 Ha -2.26703213 eV + | Sum of eigenvalues per atom : -26229.89418320 eV + | Total energy (T->0) per atom : -45073.67924704 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925508 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.249 s + | Time get_set_full_local_matrix_scalapack: 1.923557 s + Time summed over all CPUs for getting density from density matrix: real work 18109.328 s, elapsed 19489.728 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3516E-02 + | Change of sum of eigenvalues : -0.4044E+01 eV + | Change of total energy : 0.8920E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.757 s 118.719 s + | Charge density update : 42.807 s 42.809 s + | Density mixing & preconditioning : 7.865 s 7.818 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.801 s 8.801 s + | Integration : 24.807 s 24.809 s + | Solution of K.-S. eqns. : 34.334 s 34.340 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240613, Time : 175159.339 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000043016 + | Charge integration error : 0.0000043016 + | Normalization factor for density and gradient : 0.9999999997 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.732253E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149558E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.731688E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00081894 eV/Angstrom + | Dipole correction potential jump : -0.08762048 eV + Time summed over all CPUs for potential: real work 4181.029 s, elapsed 4444.835 s + | RMS charge density error from multipole expansion : 0.425742E-01 + | Average real-space part of the electrostatic potential : -0.24867263 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.640 s, elapsed 12655.158 s + | Time get_set_full_local_matrix_scalapack: 1.985100 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.815 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00084115 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02777432 eV (relative to internal zero) + | Occupation number: 1.99986043 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00010683 eV (relative to internal zero) + | Occupation number: 0.91729019 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02766749 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02767066 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.36911845 Ha -13298567.39737246 eV + | XC energy correction : -34227.74231033 Ha -931384.25657335 eV + | XC potential correction : 44477.59472616 Ha 1210296.93172863 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.54034214 Ha 26164.84396221 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014894 Ha -0.00405294 eV + | --------------------------- + | Total energy : -839808.62400211 Ha -22852355.37413746 eV + | Total energy, T -> 0 : -839808.62415106 Ha -22852355.37819040 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62430000 Ha -22852355.38224334 eV + + Derived energy quantities: + | Kinetic energy : 852309.36200123 Ha 23192517.76236524 eV + | Electrostatic energy : -1657890.24369302 Ha -45113488.87992936 eV + | Energy correction for multipole + | error in Hartree potential : -0.08328596 Ha -2.26632619 eV + | Sum of eigenvalues per atom : -26229.91597115 eV + | Total energy (T->0) per atom : -45073.67924692 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925492 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.368 s + | Time get_set_full_local_matrix_scalapack: 1.763223 s + Time summed over all CPUs for getting density from density matrix: real work 18110.409 s, elapsed 19482.420 s + Integration grid: deviation in total charge ( - N_e) = 3.165042E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3616E-02 + | Change of sum of eigenvalues : -0.1105E+02 eV + | Change of total energy : 0.3611E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.927 s 118.893 s + | Charge density update : 42.751 s 42.753 s + | Density mixing & preconditioning : 7.872 s 7.828 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.788 s 8.789 s + | Integration : 24.819 s 24.820 s + | Solution of K.-S. eqns. : 34.556 s 34.561 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240613, Time : 175358.280 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998056823 + | Charge integration error : -0.0001943177 + | Normalization factor for density and gradient : 1.0000000133 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.819507E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149577E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.819183E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00085451 eV/Angstrom + | Dipole correction potential jump : -0.09142598 eV + Time summed over all CPUs for potential: real work 4180.920 s, elapsed 4434.073 s + | RMS charge density error from multipole expansion : 0.425732E-01 + | Average real-space part of the electrostatic potential : -0.24866840 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11769.857 s, elapsed 12657.686 s + | Time get_set_full_local_matrix_scalapack: 1.980139 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.557 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00100295 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02802870 eV (relative to internal zero) + | Occupation number: 1.99986764 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00040796 eV (relative to internal zero) + | Occupation number: 0.93294243 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02762074 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762711 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.51919828 Ha -13298571.48125255 eV + | XC energy correction : -34227.74135724 Ha -931384.23063853 eV + | XC potential correction : 44477.59357695 Ha 1210296.90045723 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.69061895 Ha 26168.93320219 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014759 Ha -0.00401624 eV + | --------------------------- + | Total energy : -839808.62400126 Ha -22852355.37411417 eV + | Total energy, T -> 0 : -839808.62414885 Ha -22852355.37813041 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429645 Ha -22852355.38214665 eV + + Derived energy quantities: + | Kinetic energy : 852309.34830550 Ha 23192517.38968549 eV + | Electrostatic energy : -1657890.23094952 Ha -45113488.53316114 eV + | Energy correction for multipole + | error in Hartree potential : -0.08327042 Ha -2.26590347 eV + | Sum of eigenvalues per atom : -26229.92402614 eV + | Total energy (T->0) per atom : -45073.67924681 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925473 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.915359 s + Time summed over all CPUs for getting density from density matrix: real work 18106.968 s, elapsed 19491.506 s + Integration grid: deviation in total charge ( - N_e) = 3.146852E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2628E-02 + | Change of sum of eigenvalues : -0.4084E+01 eV + | Change of total energy : 0.2329E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.774 s 118.744 s + | Charge density update : 42.880 s 42.883 s + | Density mixing & preconditioning : 7.866 s 7.822 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.767 s 8.768 s + | Integration : 24.824 s 24.826 s + | Solution of K.-S. eqns. : 34.296 s 34.300 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240613, Time : 175557.074 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000169971 + | Charge integration error : 0.0000169971 + | Normalization factor for density and gradient : 0.9999999988 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.419330E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149631E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.419224E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00086110 eV/Angstrom + | Dipole correction potential jump : -0.09213149 eV + Time summed over all CPUs for potential: real work 4181.527 s, elapsed 4441.295 s + | RMS charge density error from multipole expansion : 0.425724E-01 + | Average real-space part of the electrostatic potential : -0.24866444 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.443 s, elapsed 12654.814 s + | Time get_set_full_local_matrix_scalapack: 1.993652 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.488 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00142482 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02831419 eV (relative to internal zero) + | Occupation number: 1.99985689 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00084306 eV (relative to internal zero) + | Occupation number: 0.93442874 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02747113 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02748049 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.74997666 Ha -13298577.76105163 eV + | XC energy correction : -34227.74136797 Ha -931384.23093044 eV + | XC potential correction : 44477.59363823 Ha 1210296.90212450 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.92134668 Ha 26175.21162314 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014747 Ha -0.00401275 eV + | --------------------------- + | Total energy : -839808.62400136 Ha -22852355.37411693 eV + | Total energy, T -> 0 : -839808.62414883 Ha -22852355.37812968 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429629 Ha -22852355.38214243 eV + + Derived energy quantities: + | Kinetic energy : 852309.38409370 Ha 23192518.36353180 eV + | Electrostatic energy : -1657890.26672709 Ha -45113489.50671829 eV + | Energy correction for multipole + | error in Hartree potential : -0.08324809 Ha -2.26529574 eV + | Sum of eigenvalues per atom : -26229.93641233 eV + | Total energy (T->0) per atom : -45073.67924680 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925472 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.363 s + | Time get_set_full_local_matrix_scalapack: 1.798245 s + Time summed over all CPUs for getting density from density matrix: real work 18104.340 s, elapsed 19476.510 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1349E-02 + | Change of sum of eigenvalues : -0.6280E+01 eV + | Change of total energy : -0.2762E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.612 s 118.577 s + | Charge density update : 42.767 s 42.770 s + | Density mixing & preconditioning : 7.868 s 7.822 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.789 s 8.790 s + | Integration : 24.819 s 24.820 s + | Solution of K.-S. eqns. : 34.227 s 34.234 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240613, Time : 175755.701 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001935288 + | Charge integration error : 0.0001935288 + | Normalization factor for density and gradient : 0.9999999868 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.258569E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149662E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.258569E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084023 eV/Angstrom + | Dipole correction potential jump : -0.08989863 eV + Time summed over all CPUs for potential: real work 4182.307 s, elapsed 4443.530 s + | RMS charge density error from multipole expansion : 0.425708E-01 + | Average real-space part of the electrostatic potential : -0.24866379 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11769.672 s, elapsed 12652.505 s + | Time get_set_full_local_matrix_scalapack: 1.993327 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.909 s + Finished solving standard eigenproblem + | Time : 21.550 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00136584 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02835102 eV (relative to internal zero) + | Occupation number: 1.99986452 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00066872 eV (relative to internal zero) + | Occupation number: 0.92146549 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02768231 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.68293963 Ha -13298575.93688131 eV + | XC energy correction : -34227.73975969 Ha -931384.18716683 eV + | XC potential correction : 44477.59160076 Ha 1210296.84668219 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.85473968 Ha 26173.39915460 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014858 Ha -0.00404315 eV + | --------------------------- + | Total energy : -839808.62400051 Ha -22852355.37409386 eV + | Total energy, T -> 0 : -839808.62414909 Ha -22852355.37813701 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429768 Ha -22852355.38218016 eV + + Derived energy quantities: + | Kinetic energy : 852309.39211800 Ha 23192518.58188417 eV + | Electrostatic energy : -1657890.27635882 Ha -45113489.76881120 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323876 Ha -2.26504185 eV + | Sum of eigenvalues per atom : -26229.93281436 eV + | Total energy (T->0) per atom : -45073.67924682 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925479 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.795559 s + Time summed over all CPUs for getting density from density matrix: real work 18107.971 s, elapsed 19460.917 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1187E-02 + | Change of sum of eigenvalues : 0.1824E+01 eV + | Change of total energy : 0.2307E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.612 s 118.576 s + | Charge density update : 42.696 s 42.698 s + | Density mixing & preconditioning : 7.871 s 7.824 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.786 s 8.786 s + | Integration : 24.814 s 24.816 s + | Solution of K.-S. eqns. : 34.303 s 34.309 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240613, Time : 175954.326 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997021473 + | Charge integration error : -0.0002978527 + | Normalization factor for density and gradient : 1.0000000203 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.231740E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149666E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.231296E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00086142 eV/Angstrom + | Dipole correction potential jump : -0.09216567 eV + Time summed over all CPUs for potential: real work 4181.575 s, elapsed 4437.078 s + | RMS charge density error from multipole expansion : 0.425685E-01 + | Average real-space part of the electrostatic potential : -0.24865766 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.653 s, elapsed 12651.822 s + | Time get_set_full_local_matrix_scalapack: 1.970229 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.678 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130816 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02831980 eV (relative to internal zero) + | Occupation number: 1.99986656 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00071377 eV (relative to internal zero) + | Occupation number: 0.93300983 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02760603 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02760736 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.70425587 Ha -13298576.51692589 eV + | XC energy correction : -34227.74027423 Ha -931384.20116812 eV + | XC potential correction : 44477.59243705 Ha 1210296.86943894 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.87573438 Ha 26173.97044942 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014759 Ha -0.00401606 eV + | --------------------------- + | Total energy : -839808.62400030 Ha -22852355.37408815 eV + | Total energy, T -> 0 : -839808.62414789 Ha -22852355.37810421 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429548 Ha -22852355.38212027 eV + + Derived energy quantities: + | Kinetic energy : 852309.39362195 Ha 23192518.62280870 eV + | Electrostatic energy : -1657890.27734802 Ha -45113489.79572873 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323545 Ha -2.26495195 eV + | Sum of eigenvalues per atom : -26229.93395843 eV + | Total energy (T->0) per atom : -45073.67924675 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925468 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.857179 s + Time summed over all CPUs for getting density from density matrix: real work 18105.469 s, elapsed 19496.774 s + Integration grid: deviation in total charge ( - N_e) = 3.165042E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1849E-02 + | Change of sum of eigenvalues : -0.5800E+00 eV + | Change of total energy : 0.5702E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.872 s 118.838 s + | Charge density update : 42.825 s 42.827 s + | Density mixing & preconditioning : 7.874 s 7.828 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.773 s 8.774 s + | Integration : 24.813 s 24.814 s + | Solution of K.-S. eqns. : 34.443 s 34.449 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240613, Time : 180153.215 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002080777 + | Charge integration error : 0.0002080777 + | Normalization factor for density and gradient : 0.9999999858 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.543472E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149707E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.543109E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00085290 eV/Angstrom + | Dipole correction potential jump : -0.09125430 eV + Time summed over all CPUs for potential: real work 4181.574 s, elapsed 4439.481 s + | RMS charge density error from multipole expansion : 0.425672E-01 + | Average real-space part of the electrostatic potential : -0.24865867 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.449 s, elapsed 12649.059 s + | Time get_set_full_local_matrix_scalapack: 1.994061 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.635 s + Finished back-transformation of eigenvectors + | Time : 3.139 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00118859 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02828266 eV (relative to internal zero) + | Occupation number: 1.99987273 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00056094 eV (relative to internal zero) + | Occupation number: 0.92927036 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02772172 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.62181383 Ha -13298574.27356385 eV + | XC energy correction : -34227.74058839 Ha -931384.20971704 eV + | XC potential correction : 44477.59286082 Ha 1210296.88097035 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.79318403 Ha 26171.72414023 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014793 Ha -0.00402529 eV + | --------------------------- + | Total energy : -839808.62399900 Ha -22852355.37405282 eV + | Total energy, T -> 0 : -839808.62414693 Ha -22852355.37807810 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429486 Ha -22852355.38210339 eV + + Derived energy quantities: + | Kinetic energy : 852309.45778891 Ha 23192520.36888068 eV + | Electrostatic energy : -1657890.34119952 Ha -45113491.53321645 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323426 Ha -2.26491937 eV + | Sum of eigenvalues per atom : -26229.92953366 eV + | Total energy (T->0) per atom : -45073.67924670 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925464 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.887712 s + Time summed over all CPUs for getting density from density matrix: real work 18111.383 s, elapsed 19503.038 s + Integration grid: deviation in total charge ( - N_e) = 3.237801E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9377E-03 + | Change of sum of eigenvalues : 0.2243E+01 eV + | Change of total energy : 0.3534E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.901 s 118.866 s + | Charge density update : 42.868 s 42.871 s + | Density mixing & preconditioning : 7.873 s 7.827 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 8.778 s 8.779 s + | Integration : 24.807 s 24.809 s + | Solution of K.-S. eqns. : 34.423 s 34.429 s + | Total energy evaluation : 0.005 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240613, Time : 180352.128 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999769949 + | Charge integration error : -0.0000230051 + | Normalization factor for density and gradient : 1.0000000016 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.473050E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149753E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.472812E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084688 eV/Angstrom + | Dipole correction potential jump : -0.09060975 eV + Time summed over all CPUs for potential: real work 4181.720 s, elapsed 4432.780 s + | RMS charge density error from multipole expansion : 0.425657E-01 + | Average real-space part of the electrostatic potential : -0.24865672 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.463 s, elapsed 12648.450 s + | Time get_set_full_local_matrix_scalapack: 1.990435 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.528 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00117268 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02820863 eV (relative to internal zero) + | Occupation number: 1.99986841 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00054171 eV (relative to internal zero) + | Occupation number: 0.92889701 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02766692 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02767042 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.58968554 Ha -13298573.39930836 eV + | XC energy correction : -34227.74323879 Ha -931384.28183793 eV + | XC potential correction : 44477.59636286 Ha 1210296.97626562 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.76020495 Ha 26170.82673370 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014795 Ha -0.00402586 eV + | --------------------------- + | Total energy : -839808.62399815 Ha -22852355.37402947 eV + | Total energy, T -> 0 : -839808.62414609 Ha -22852355.37805533 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429404 Ha -22852355.38208119 eV + + Derived energy quantities: + | Kinetic energy : 852309.55870369 Ha 23192523.11491156 eV + | Electrostatic energy : -1657890.43946305 Ha -45113494.20710310 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323410 Ha -2.26491502 eV + | Sum of eigenvalues per atom : -26229.92780929 eV + | Total energy (T->0) per atom : -45073.67924666 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925460 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.586 s + | Time get_set_full_local_matrix_scalapack: 1.663100 s + Time summed over all CPUs for getting density from density matrix: real work 18110.219 s, elapsed 19494.800 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7373E-03 + | Change of sum of eigenvalues : 0.8743E+00 eV + | Change of total energy : 0.2334E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.782 s 118.753 s + | Charge density update : 42.893 s 42.895 s + | Density mixing & preconditioning : 7.875 s 7.831 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.789 s 8.790 s + | Integration : 24.806 s 24.807 s + | Solution of K.-S. eqns. : 34.280 s 34.287 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240613, Time : 180550.928 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001336032 + | Charge integration error : 0.0001336032 + | Normalization factor for density and gradient : 0.9999999909 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.311256E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149795E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.311267E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084713 eV/Angstrom + | Dipole correction potential jump : -0.09063607 eV + Time summed over all CPUs for potential: real work 4181.580 s, elapsed 4441.653 s + | RMS charge density error from multipole expansion : 0.425650E-01 + | Average real-space part of the electrostatic potential : -0.24865616 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11769.829 s, elapsed 12655.597 s + | Time get_set_full_local_matrix_scalapack: 1.998996 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.914 s + Finished solving standard eigenproblem + | Time : 21.633 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00122128 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02826692 eV (relative to internal zero) + | Occupation number: 1.99986914 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00058738 eV (relative to internal zero) + | Occupation number: 0.92856782 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02767953 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.60641186 Ha -13298573.85445487 eV + | XC energy correction : -34227.74468302 Ha -931384.32113738 eV + | XC potential correction : 44477.59824754 Ha 1210297.02755041 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.77649124 Ha 26171.26990619 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014797 Ha -0.00402652 eV + | --------------------------- + | Total energy : -839808.62399773 Ha -22852355.37401816 eV + | Total energy, T -> 0 : -839808.62414570 Ha -22852355.37804468 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429367 Ha -22852355.38207120 eV + + Derived energy quantities: + | Kinetic energy : 852309.63141569 Ha 23192525.09350555 eV + | Electrostatic energy : -1657890.51073040 Ha -45113496.14638633 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323025 Ha -2.26481045 eV + | Sum of eigenvalues per atom : -26229.92870701 eV + | Total energy (T->0) per atom : -45073.67924664 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925458 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.820968 s + Time summed over all CPUs for getting density from density matrix: real work 18109.646 s, elapsed 19457.487 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4707E-03 + | Change of sum of eigenvalues : -0.4551E+00 eV + | Change of total energy : 0.1132E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.770 s 118.739 s + | Charge density update : 42.720 s 42.723 s + | Density mixing & preconditioning : 7.873 s 7.831 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.783 s 8.784 s + | Integration : 24.820 s 24.821 s + | Solution of K.-S. eqns. : 34.414 s 34.425 s + | Total energy evaluation : 0.005 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240613, Time : 180749.716 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999948127 + | Charge integration error : -0.0000051873 + | Normalization factor for density and gradient : 1.0000000004 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.644166E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149814E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.643800E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084935 eV/Angstrom + | Dipole correction potential jump : -0.09087420 eV + Time summed over all CPUs for potential: real work 4181.289 s, elapsed 4445.224 s + | RMS charge density error from multipole expansion : 0.425645E-01 + | Average real-space part of the electrostatic potential : -0.24865473 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.053 s, elapsed 12650.362 s + | Time get_set_full_local_matrix_scalapack: 1.991607 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.648 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130281 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02831414 eV (relative to internal zero) + | Occupation number: 1.99986654 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00068255 eV (relative to internal zero) + | Occupation number: 0.93010096 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02763158 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02763159 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.64936155 Ha -13298575.02317543 eV + | XC energy correction : -34227.74597283 Ha -931384.35623495 eV + | XC potential correction : 44477.59994528 Ha 1210297.07374829 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81903297 Ha 26172.42752543 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014785 Ha -0.00402316 eV + | --------------------------- + | Total energy : -839808.62399777 Ha -22852355.37401915 eV + | Total energy, T -> 0 : -839808.62414561 Ha -22852355.37804231 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429346 Ha -22852355.38206546 eV + + Derived energy quantities: + | Kinetic energy : 852309.67053200 Ha 23192526.15791467 eV + | Electrostatic energy : -1657890.54855694 Ha -45113497.17569887 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477067 eV + | Sum of eigenvalues per atom : -26229.93101218 eV + | Total energy (T->0) per atom : -45073.67924663 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925457 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.832035 s + Time summed over all CPUs for getting density from density matrix: real work 18111.274 s, elapsed 19502.868 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3976E-03 + | Change of sum of eigenvalues : -0.1169E+01 eV + | Change of total energy : -0.9979E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.882 s 118.850 s + | Charge density update : 42.827 s 42.830 s + | Density mixing & preconditioning : 7.878 s 7.833 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.789 s 8.789 s + | Integration : 24.824 s 24.827 s + | Solution of K.-S. eqns. : 34.415 s 34.419 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240613, Time : 180948.574 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000030270 + | Charge integration error : 0.0000030270 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.599387E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149819E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.599119E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084479 eV/Angstrom + | Dipole correction potential jump : -0.09038638 eV + Time summed over all CPUs for potential: real work 4181.865 s, elapsed 4437.354 s + | RMS charge density error from multipole expansion : 0.425638E-01 + | Average real-space part of the electrostatic potential : -0.24865378 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.981 s, elapsed 12663.241 s + | Time get_set_full_local_matrix_scalapack: 1.991113 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.928 s + Finished solving standard eigenproblem + | Time : 21.598 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00131165 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02832508 eV (relative to internal zero) + | Occupation number: 1.99986670 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067504 eV (relative to internal zero) + | Occupation number: 0.92826358 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02765004 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.64681223 Ha -13298574.95380468 eV + | XC energy correction : -34227.74596802 Ha -931384.35610415 eV + | XC potential correction : 44477.59997390 Ha 1210297.07452689 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81645077 Ha 26172.35726026 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014801 Ha -0.00402749 eV + | --------------------------- + | Total energy : -839808.62399722 Ha -22852355.37400418 eV + | Total energy, T -> 0 : -839808.62414522 Ha -22852355.37803167 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429323 Ha -22852355.38205916 eV + + Derived energy quantities: + | Kinetic energy : 852309.67526010 Ha 23192526.28657274 eV + | Electrostatic energy : -1657890.55328930 Ha -45113497.30447277 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322897 Ha -2.26477552 eV + | Sum of eigenvalues per atom : -26229.93087535 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925455 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.350 s + | Time get_set_full_local_matrix_scalapack: 1.816673 s + Time summed over all CPUs for getting density from density matrix: real work 18106.294 s, elapsed 19480.656 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3906E-03 + | Change of sum of eigenvalues : 0.6937E-01 eV + | Change of total energy : 0.1497E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.837 s 118.852 s + | Charge density update : 42.785 s 42.788 s + | Density mixing & preconditioning : 7.887 s 7.888 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.787 s 8.788 s + | Integration : 24.838 s 24.839 s + | Solution of K.-S. eqns. : 34.382 s 34.389 s + | Total energy evaluation : 0.005 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240613, Time : 181147.475 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998884926 + | Charge integration error : -0.0001115074 + | Normalization factor for density and gradient : 1.0000000076 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.358708E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149812E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.358978E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084750 eV/Angstrom + | Dipole correction potential jump : -0.09067647 eV + Time summed over all CPUs for potential: real work 4181.042 s, elapsed 4433.388 s + | RMS charge density error from multipole expansion : 0.425634E-01 + | Average real-space part of the electrostatic potential : -0.24865209 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.494 s, elapsed 12663.751 s + | Time get_set_full_local_matrix_scalapack: 1.970343 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00134188 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02831668 eV (relative to internal zero) + | Occupation number: 1.99986371 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00072116 eV (relative to internal zero) + | Occupation number: 0.93004952 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02759552 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02759827 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.66955267 Ha -13298575.57260361 eV + | XC energy correction : -34227.74601250 Ha -931384.35731455 eV + | XC potential correction : 44477.60006881 Ha 1210297.07710961 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.83914049 Ha 26172.97467915 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014785 Ha -0.00402323 eV + | --------------------------- + | Total energy : -839808.62399750 Ha -22852355.37401190 eV + | Total energy, T -> 0 : -839808.62414535 Ha -22852355.37803513 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429320 Ha -22852355.38205835 eV + + Derived energy quantities: + | Kinetic energy : 852309.66232357 Ha 23192525.93455185 eV + | Electrostatic energy : -1657890.54030857 Ha -45113496.95124919 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322895 Ha -2.26477489 eV + | Sum of eigenvalues per atom : -26229.93209587 eV + | Total energy (T->0) per atom : -45073.67924662 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925455 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.420 s + | Time get_set_full_local_matrix_scalapack: 1.756280 s + Time summed over all CPUs for getting density from density matrix: real work 18106.707 s, elapsed 19482.576 s + Integration grid: deviation in total charge ( - N_e) = 3.310561E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2848E-03 + | Change of sum of eigenvalues : -0.6188E+00 eV + | Change of total energy : -0.7717E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.638 s 118.606 s + | Charge density update : 42.793 s 42.796 s + | Density mixing & preconditioning : 7.876 s 7.830 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.766 s 8.766 s + | Integration : 24.836 s 24.838 s + | Solution of K.-S. eqns. : 34.225 s 34.233 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240613, Time : 181346.130 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000271270 + | Charge integration error : 0.0000271270 + | Normalization factor for density and gradient : 0.9999999981 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.213393E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149814E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.213653E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084575 eV/Angstrom + | Dipole correction potential jump : -0.09048870 eV + Time summed over all CPUs for potential: real work 4181.343 s, elapsed 4445.227 s + | RMS charge density error from multipole expansion : 0.425630E-01 + | Average real-space part of the electrostatic potential : -0.24865212 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.517 s, elapsed 12653.945 s + | Time get_set_full_local_matrix_scalapack: 1.979843 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.952 s + Finished solving standard eigenproblem + | Time : 21.580 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00128583 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829115 eV (relative to internal zero) + | Occupation number: 1.99986608 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00065352 eV (relative to internal zero) + | Occupation number: 0.92874630 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02763762 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02763802 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.63999754 Ha -13298574.76836758 eV + | XC energy correction : -34227.74556604 Ha -931384.34516559 eV + | XC potential correction : 44477.59950459 Ha 1210297.06175645 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.80970340 Ha 26172.17365514 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014796 Ha -0.00402615 eV + | --------------------------- + | Total energy : -839808.62399721 Ha -22852355.37400408 eV + | Total energy, T -> 0 : -839808.62414517 Ha -22852355.37803023 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429313 Ha -22852355.38205638 eV + + Derived energy quantities: + | Kinetic energy : 852309.65938172 Ha 23192525.85450005 eV + | Electrostatic energy : -1657890.53781290 Ha -45113496.88333854 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323002 Ha -2.26480416 eV + | Sum of eigenvalues per atom : -26229.93050960 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925455 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.814725 s + Time summed over all CPUs for getting density from density matrix: real work 18111.075 s, elapsed 19479.566 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2013E-03 + | Change of sum of eigenvalues : 0.8042E+00 eV + | Change of total energy : 0.7815E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.739 s 118.705 s + | Charge density update : 42.748 s 42.751 s + | Density mixing & preconditioning : 7.868 s 7.823 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.789 s 8.790 s + | Integration : 24.818 s 24.818 s + | Solution of K.-S. eqns. : 34.376 s 34.381 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240613, Time : 181544.882 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999530753 + | Charge integration error : -0.0000469247 + | Normalization factor for density and gradient : 1.0000000032 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.198726E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149812E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.198624E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084786 eV/Angstrom + | Dipole correction potential jump : -0.09071499 eV + Time summed over all CPUs for potential: real work 4180.244 s, elapsed 4432.761 s + | RMS charge density error from multipole expansion : 0.425629E-01 + | Average real-space part of the electrostatic potential : -0.24865149 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.638 s, elapsed 12662.584 s + | Time get_set_full_local_matrix_scalapack: 1.989857 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.932 s + Finished solving standard eigenproblem + | Time : 21.636 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00129436 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02828625 eV (relative to internal zero) + | Occupation number: 1.99986504 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067214 eV (relative to internal zero) + | Occupation number: 0.92988016 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761411 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761503 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.64968440 Ha -13298575.03196039 eV + | XC energy correction : -34227.74563921 Ha -931384.34715671 eV + | XC potential correction : 44477.59961476 Ha 1210297.06475433 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81935310 Ha 26172.43623661 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014786 Ha -0.00402348 eV + | --------------------------- + | Total energy : -839808.62399738 Ha -22852355.37400866 eV + | Total energy, T -> 0 : -839808.62414524 Ha -22852355.37803214 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429310 Ha -22852355.38205562 eV + + Derived energy quantities: + | Kinetic energy : 852309.65743956 Ha 23192525.80165105 eV + | Electrostatic energy : -1657890.53579773 Ha -45113496.82850299 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323028 Ha -2.26481117 eV + | Sum of eigenvalues per atom : -26229.93102951 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925455 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.845079 s + Time summed over all CPUs for getting density from density matrix: real work 18111.562 s, elapsed 19485.723 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1657E-03 + | Change of sum of eigenvalues : -0.2636E+00 eV + | Change of total energy : -0.4578E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.819 s 118.785 s + | Charge density update : 42.784 s 42.786 s + | Density mixing & preconditioning : 7.872 s 7.829 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.765 s 8.766 s + | Integration : 24.833 s 24.834 s + | Solution of K.-S. eqns. : 34.420 s 34.428 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240613, Time : 181743.718 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999986228 + | Charge integration error : -0.0000013772 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.568043E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149819E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.568100E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084742 eV/Angstrom + | Dipole correction potential jump : -0.09066735 eV + Time summed over all CPUs for potential: real work 4180.397 s, elapsed 4437.678 s + | RMS charge density error from multipole expansion : 0.425626E-01 + | Average real-space part of the electrostatic potential : -0.24865134 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.269 s, elapsed 12654.622 s + | Time get_set_full_local_matrix_scalapack: 1.999638 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.925 s + Finished solving standard eigenproblem + | Time : 21.714 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130305 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829019 eV (relative to internal zero) + | Occupation number: 1.99986467 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067741 eV (relative to internal zero) + | Occupation number: 0.92949582 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761278 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761322 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65321568 Ha -13298575.12805153 eV + | XC energy correction : -34227.74562966 Ha -931384.34689683 eV + | XC potential correction : 44477.59961023 Ha 1210297.06463100 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82287948 Ha 26172.53219440 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014789 Ha -0.00402427 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400547 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802974 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429304 Ha -22852355.38205401 eV + + Derived energy quantities: + | Kinetic energy : 852309.66479690 Ha 23192526.00185459 eV + | Electrostatic energy : -1657890.54316451 Ha -45113497.02896324 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322978 Ha -2.26479748 eV + | Sum of eigenvalues per atom : -26229.93121904 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.262 s + | Time get_set_full_local_matrix_scalapack: 1.898616 s + Time summed over all CPUs for getting density from density matrix: real work 18113.644 s, elapsed 19502.908 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1331E-03 + | Change of sum of eigenvalues : -0.9609E-01 eV + | Change of total energy : 0.3187E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.910 s 118.873 s + | Charge density update : 42.819 s 42.822 s + | Density mixing & preconditioning : 7.873 s 7.826 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.775 s 8.775 s + | Integration : 24.819 s 24.821 s + | Solution of K.-S. eqns. : 34.482 s 34.488 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240613, Time : 181942.642 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000120971 + | Charge integration error : 0.0000120971 + | Normalization factor for density and gradient : 0.9999999992 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.612708E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149822E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.612578E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084818 eV/Angstrom + | Dipole correction potential jump : -0.09074935 eV + Time summed over all CPUs for potential: real work 4180.407 s, elapsed 4435.308 s + | RMS charge density error from multipole expansion : 0.425626E-01 + | Average real-space part of the electrostatic potential : -0.24865134 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.521 s, elapsed 12659.867 s + | Time get_set_full_local_matrix_scalapack: 1.991993 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.551 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130754 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02830028 eV (relative to internal zero) + | Occupation number: 1.99986511 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00068316 eV (relative to internal zero) + | Occupation number: 0.92963755 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761712 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761730 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65631446 Ha -13298575.21237370 eV + | XC energy correction : -34227.74559778 Ha -931384.34602949 eV + | XC potential correction : 44477.59956890 Ha 1210297.06350624 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82598769 Ha 26172.61677324 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014787 Ha -0.00402387 eV + | --------------------------- + | Total energy : -839808.62399729 Ha -22852355.37400620 eV + | Total energy, T -> 0 : -839808.62414517 Ha -22852355.37803007 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429304 Ha -22852355.38205395 eV + + Derived energy quantities: + | Kinetic energy : 852309.66795635 Ha 23192526.08782754 eV + | Electrostatic energy : -1657890.54635586 Ha -45113497.11580426 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322906 Ha -2.26477804 eV + | Sum of eigenvalues per atom : -26229.93138535 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.865959 s + Time summed over all CPUs for getting density from density matrix: real work 18115.335 s, elapsed 19480.945 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7597E-04 + | Change of sum of eigenvalues : -0.8432E-01 eV + | Change of total energy : -0.7286E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.683 s 118.646 s + | Charge density update : 42.780 s 42.783 s + | Density mixing & preconditioning : 7.873 s 7.825 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 24.829 s 24.830 s + | Solution of K.-S. eqns. : 34.289 s 34.295 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240613, Time : 182141.338 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000035315 + | Charge integration error : 0.0000035315 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.527783E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149825E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.528163E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084769 eV/Angstrom + | Dipole correction potential jump : -0.09069670 eV + Time summed over all CPUs for potential: real work 4180.766 s, elapsed 4435.412 s + | RMS charge density error from multipole expansion : 0.425626E-01 + | Average real-space part of the electrostatic potential : -0.24865123 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.037 s, elapsed 12656.513 s + | Time get_set_full_local_matrix_scalapack: 1.999146 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.527 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00132712 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02830905 eV (relative to internal zero) + | Occupation number: 1.99986427 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00070047 eV (relative to internal zero) + | Occupation number: 0.92938285 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02760858 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02760907 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.66566558 Ha -13298575.46683068 eV + | XC energy correction : -34227.74557733 Ha -931384.34547299 eV + | XC potential correction : 44477.59954438 Ha 1210297.06283925 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.83534291 Ha 26172.87134170 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014790 Ha -0.00402448 eV + | --------------------------- + | Total energy : -839808.62399725 Ha -22852355.37400523 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802970 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429305 Ha -22852355.38205418 eV + + Derived energy quantities: + | Kinetic energy : 852309.66987574 Ha 23192526.14005689 eV + | Electrostatic energy : -1657890.54829566 Ha -45113497.16858913 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322844 Ha -2.26476109 eV + | Sum of eigenvalues per atom : -26229.93188724 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.289 s + | Time get_set_full_local_matrix_scalapack: 1.887967 s + Time summed over all CPUs for getting density from density matrix: real work 18118.439 s, elapsed 19456.403 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6834E-04 + | Change of sum of eigenvalues : -0.2545E+00 eV + | Change of total energy : 0.9757E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.616 s 118.579 s + | Charge density update : 42.746 s 42.748 s + | Density mixing & preconditioning : 7.874 s 7.827 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 24.822 s 24.823 s + | Solution of K.-S. eqns. : 34.261 s 34.267 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240613, Time : 182339.965 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000051697 + | Charge integration error : 0.0000051697 + | Normalization factor for density and gradient : 0.9999999996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.190913E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149826E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.191011E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084824 eV/Angstrom + | Dipole correction potential jump : -0.09075554 eV + Time summed over all CPUs for potential: real work 4181.034 s, elapsed 4451.134 s + | RMS charge density error from multipole expansion : 0.425626E-01 + | Average real-space part of the electrostatic potential : -0.24865127 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.092 s, elapsed 12666.543 s + | Time get_set_full_local_matrix_scalapack: 2.002123 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.928 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00132082 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02831017 eV (relative to internal zero) + | Occupation number: 1.99986484 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00069584 eV (relative to internal zero) + | Occupation number: 0.92957013 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761433 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761466 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.66299856 Ha -13298575.39425730 eV + | XC energy correction : -34227.74558819 Ha -931384.34576843 eV + | XC potential correction : 44477.59955783 Ha 1210297.06320513 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.83267328 Ha 26172.79869718 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402402 eV + | --------------------------- + | Total energy : -839808.62399728 Ha -22852355.37400592 eV + | Total energy, T -> 0 : -839808.62414516 Ha -22852355.37802994 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429304 Ha -22852355.38205396 eV + + Derived energy quantities: + | Kinetic energy : 852309.67084790 Ha 23192526.16651060 eV + | Electrostatic energy : -1657890.54925699 Ha -45113497.19474810 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322842 Ha -2.26476049 eV + | Sum of eigenvalues per atom : -26229.93174410 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.262 s + | Time get_set_full_local_matrix_scalapack: 1.906363 s + Time summed over all CPUs for getting density from density matrix: real work 18116.494 s, elapsed 19473.389 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8531E-04 + | Change of sum of eigenvalues : 0.7257E-01 eV + | Change of total energy : -0.6969E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.922 s 118.890 s + | Charge density update : 42.769 s 42.771 s + | Density mixing & preconditioning : 7.878 s 7.835 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.802 s 8.803 s + | Integration : 24.841 s 24.842 s + | Solution of K.-S. eqns. : 34.491 s 34.496 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240613, Time : 182538.904 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999982286 + | Charge integration error : -0.0000017714 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.290826E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149828E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.291210E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084881 eV/Angstrom + | Dipole correction potential jump : -0.09081630 eV + Time summed over all CPUs for potential: real work 4180.915 s, elapsed 4431.768 s + | RMS charge density error from multipole expansion : 0.425625E-01 + | Average real-space part of the electrostatic potential : -0.24865117 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11784.823 s, elapsed 12704.674 s + | Time get_set_full_local_matrix_scalapack: 2.003330 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.905 s + Finished solving standard eigenproblem + | Time : 21.656 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00131540 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02830613 eV (relative to internal zero) + | Occupation number: 1.99986495 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00069280 eV (relative to internal zero) + | Occupation number: 0.92983782 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761333 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761423 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.66056212 Ha -13298575.32795834 eV + | XC energy correction : -34227.74564045 Ha -931384.34719049 eV + | XC potential correction : 44477.59962993 Ha 1210297.06516696 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.83021696 Ha 26172.73185742 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014786 Ha -0.00402344 eV + | --------------------------- + | Total energy : -839808.62399732 Ha -22852355.37400696 eV + | Total energy, T -> 0 : -839808.62414518 Ha -22852355.37803039 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429304 Ha -22852355.38205383 eV + + Derived energy quantities: + | Kinetic energy : 852309.67353975 Ha 23192526.23975958 eV + | Electrostatic energy : -1657890.55189662 Ha -45113497.26657604 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322855 Ha -2.26476414 eV + | Sum of eigenvalues per atom : -26229.93161333 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.260 s + | Time get_set_full_local_matrix_scalapack: 1.864345 s + Time summed over all CPUs for getting density from density matrix: real work 18121.541 s, elapsed 19507.934 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5660E-04 + | Change of sum of eigenvalues : 0.6630E-01 eV + | Change of total energy : -0.1033E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.934 s 118.900 s + | Charge density update : 42.800 s 42.802 s + | Density mixing & preconditioning : 7.877 s 7.831 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.764 s 8.764 s + | Integration : 24.927 s 24.932 s + | Solution of K.-S. eqns. : 34.415 s 34.422 s + | Total energy evaluation : 0.008 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240613, Time : 182737.855 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999809 + | Charge integration error : -0.0000000191 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.326198E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149829E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.326375E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084834 eV/Angstrom + | Dipole correction potential jump : -0.09076600 eV + Time summed over all CPUs for potential: real work 4181.176 s, elapsed 4434.651 s + | RMS charge density error from multipole expansion : 0.425625E-01 + | Average real-space part of the electrostatic potential : -0.24865121 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.576 s, elapsed 12656.481 s + | Time get_set_full_local_matrix_scalapack: 1.994376 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 22.067 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130650 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829784 eV (relative to internal zero) + | Occupation number: 1.99986500 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00068203 eV (relative to internal zero) + | Occupation number: 0.92962834 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761580 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761689 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65466275 Ha -13298575.16742833 eV + | XC energy correction : -34227.74565925 Ha -931384.34770212 eV + | XC potential correction : 44477.59965596 Ha 1210297.06587535 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82431041 Ha 26172.57113194 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402396 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400567 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802963 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205360 eV + + Derived energy quantities: + | Kinetic energy : 852309.67522844 Ha 23192526.28571120 eV + | Electrostatic energy : -1657890.55356646 Ha -45113497.31201474 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322885 Ha -2.26477214 eV + | Sum of eigenvalues per atom : -26229.93129670 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.354 s + | Time get_set_full_local_matrix_scalapack: 1.844743 s + Time summed over all CPUs for getting density from density matrix: real work 18116.341 s, elapsed 19494.258 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5444E-04 + | Change of sum of eigenvalues : 0.1605E+00 eV + | Change of total energy : 0.1286E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.331 s 119.299 s + | Charge density update : 42.844 s 42.846 s + | Density mixing & preconditioning : 7.887 s 7.844 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.781 s 8.782 s + | Integration : 24.822 s 24.823 s + | Solution of K.-S. eqns. : 34.850 s 34.855 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240613, Time : 182937.203 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000015556 + | Charge integration error : 0.0000015556 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.594728E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149830E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.594866E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084858 eV/Angstrom + | Dipole correction potential jump : -0.09079182 eV + Time summed over all CPUs for potential: real work 4181.729 s, elapsed 4439.484 s + | RMS charge density error from multipole expansion : 0.425624E-01 + | Average real-space part of the electrostatic potential : -0.24865115 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.586 s, elapsed 12663.762 s + | Time get_set_full_local_matrix_scalapack: 1.990956 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.923 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130596 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829835 eV (relative to internal zero) + | Occupation number: 1.99986508 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00068175 eV (relative to internal zero) + | Occupation number: 0.92965676 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761660 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761764 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65452369 Ha -13298575.16364425 eV + | XC energy correction : -34227.74567119 Ha -931384.34802702 eV + | XC potential correction : 44477.59967346 Ha 1210297.06635170 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82416577 Ha 26172.56719623 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402390 eV + | --------------------------- + | Total energy : -839808.62399728 Ha -22852355.37400583 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802973 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205363 eV + + Derived energy quantities: + | Kinetic energy : 852309.67643027 Ha 23192526.31841456 eV + | Electrostatic energy : -1657890.55475635 Ha -45113497.34439337 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322875 Ha -2.26476939 eV + | Sum of eigenvalues per atom : -26229.93128924 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.893590 s + Time summed over all CPUs for getting density from density matrix: real work 18114.506 s, elapsed 19487.327 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3364E-04 + | Change of sum of eigenvalues : 0.3784E-02 eV + | Change of total energy : -0.1584E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.713 s 118.678 s + | Charge density update : 42.816 s 42.819 s + | Density mixing & preconditioning : 7.874 s 7.829 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.778 s 8.778 s + | Integration : 24.836 s 24.838 s + | Solution of K.-S. eqns. : 34.266 s 34.272 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240613, Time : 183135.933 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999986063 + | Charge integration error : -0.0000013937 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.436088E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149831E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.435910E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084868 eV/Angstrom + | Dipole correction potential jump : -0.09080230 eV + Time summed over all CPUs for potential: real work 4180.604 s, elapsed 4442.021 s + | RMS charge density error from multipole expansion : 0.425624E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.834 s, elapsed 12657.843 s + | Time get_set_full_local_matrix_scalapack: 1.994949 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.573 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130437 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829713 eV (relative to internal zero) + | Occupation number: 1.99986511 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00068021 eV (relative to internal zero) + | Occupation number: 0.92966232 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761692 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761777 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65369796 Ha -13298575.14117494 eV + | XC energy correction : -34227.74571725 Ha -931384.34928020 eV + | XC potential correction : 44477.59973701 Ha 1210297.06808090 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82332255 Ha 26172.54425085 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014787 Ha -0.00402388 eV + | --------------------------- + | Total energy : -839808.62399728 Ha -22852355.37400589 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802977 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205365 eV + + Derived energy quantities: + | Kinetic energy : 852309.67785493 Ha 23192526.35718166 eV + | Electrostatic energy : -1657890.55613496 Ha -45113497.38190735 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322889 Ha -2.26477335 eV + | Sum of eigenvalues per atom : -26229.93124492 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.256 s + | Time get_set_full_local_matrix_scalapack: 1.869907 s + Time summed over all CPUs for getting density from density matrix: real work 18118.259 s, elapsed 19461.037 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3022E-04 + | Change of sum of eigenvalues : 0.2247E-01 eV + | Change of total energy : -0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.656 s 118.619 s + | Charge density update : 42.707 s 42.709 s + | Density mixing & preconditioning : 7.871 s 7.823 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.790 s 8.791 s + | Integration : 24.824 s 24.826 s + | Solution of K.-S. eqns. : 34.320 s 34.326 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240613, Time : 183334.601 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000019687 + | Charge integration error : 0.0000019687 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.576313E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149832E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.576099E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084835 eV/Angstrom + | Dipole correction potential jump : -0.09076677 eV + Time summed over all CPUs for potential: real work 4180.847 s, elapsed 4430.333 s + | RMS charge density error from multipole expansion : 0.425624E-01 + | Average real-space part of the electrostatic potential : -0.24865105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.671 s, elapsed 12655.127 s + | Time get_set_full_local_matrix_scalapack: 1.996035 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.639 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130461 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829601 eV (relative to internal zero) + | Occupation number: 1.99986500 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067906 eV (relative to internal zero) + | Occupation number: 0.92950634 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761695 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761794 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65277937 Ha -13298575.11617881 eV + | XC energy correction : -34227.74572644 Ha -931384.34953029 eV + | XC potential correction : 44477.59974974 Ha 1210297.06842728 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82240044 Ha 26172.51915915 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014789 Ha -0.00402425 eV + | --------------------------- + | Total energy : -839808.62399725 Ha -22852355.37400516 eV + | Total energy, T -> 0 : -839808.62414514 Ha -22852355.37802942 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205367 eV + + Derived energy quantities: + | Kinetic energy : 852309.67861039 Ha 23192526.37773887 eV + | Electrostatic energy : -1657890.55688121 Ha -45113497.40221374 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322889 Ha -2.26477333 eV + | Sum of eigenvalues per atom : -26229.93119562 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.866385 s + Time summed over all CPUs for getting density from density matrix: real work 18120.390 s, elapsed 19472.617 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2818E-04 + | Change of sum of eigenvalues : 0.2500E-01 eV + | Change of total energy : 0.7223E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.752 s 118.714 s + | Charge density update : 42.733 s 42.735 s + | Density mixing & preconditioning : 7.884 s 7.836 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.763 s 8.763 s + | Integration : 24.825 s 24.826 s + | Solution of K.-S. eqns. : 34.391 s 34.398 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240613, Time : 183533.365 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999986106 + | Charge integration error : -0.0000013894 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.339370E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149832E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.339160E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084847 eV/Angstrom + | Dipole correction potential jump : -0.09077945 eV + Time summed over all CPUs for potential: real work 4180.939 s, elapsed 4433.491 s + | RMS charge density error from multipole expansion : 0.425624E-01 + | Average real-space part of the electrostatic potential : -0.24865103 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.662 s, elapsed 12660.627 s + | Time get_set_full_local_matrix_scalapack: 1.992947 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.529 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130342 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829441 eV (relative to internal zero) + | Occupation number: 1.99986497 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067845 eV (relative to internal zero) + | Occupation number: 0.92957135 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761596 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761702 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65227549 Ha -13298575.10246769 eV + | XC energy correction : -34227.74573572 Ha -931384.34978283 eV + | XC potential correction : 44477.59976274 Ha 1210297.06878115 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82189283 Ha 26172.50534637 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402410 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400551 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802961 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205370 eV + + Derived energy quantities: + | Kinetic energy : 852309.67882372 Ha 23192526.38354371 eV + | Electrostatic energy : -1657890.55708527 Ha -45113497.40776638 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322893 Ha -2.26477442 eV + | Sum of eigenvalues per atom : -26229.93116858 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.362 s + | Time get_set_full_local_matrix_scalapack: 1.821510 s + Time summed over all CPUs for getting density from density matrix: real work 18118.931 s, elapsed 19464.599 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2227E-04 + | Change of sum of eigenvalues : 0.1371E-01 eV + | Change of total energy : -0.3421E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.708 s 118.671 s + | Charge density update : 42.769 s 42.771 s + | Density mixing & preconditioning : 7.879 s 7.833 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.767 s 8.767 s + | Integration : 24.830 s 24.832 s + | Solution of K.-S. eqns. : 34.322 s 34.326 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240613, Time : 183732.086 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000024441 + | Charge integration error : 0.0000024441 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.453948E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149833E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.453805E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084847 eV/Angstrom + | Dipole correction potential jump : -0.09078004 eV + Time summed over all CPUs for potential: real work 4181.469 s, elapsed 4430.958 s + | RMS charge density error from multipole expansion : 0.425624E-01 + | Average real-space part of the electrostatic potential : -0.24865103 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.252 s, elapsed 12659.223 s + | Time get_set_full_local_matrix_scalapack: 1.964558 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.952 s + Finished solving standard eigenproblem + | Time : 21.548 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130123 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829312 eV (relative to internal zero) + | Occupation number: 1.99986504 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067581 eV (relative to internal zero) + | Occupation number: 0.92952063 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761731 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761834 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65071463 Ha -13298575.05999456 eV + | XC energy correction : -34227.74574030 Ha -931384.34990764 eV + | XC potential correction : 44477.59976938 Ha 1210297.06896173 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82032994 Ha 26172.46281785 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014789 Ha -0.00402421 eV + | --------------------------- + | Total energy : -839808.62399725 Ha -22852355.37400512 eV + | Total energy, T -> 0 : -839808.62414514 Ha -22852355.37802934 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205355 eV + + Derived energy quantities: + | Kinetic energy : 852309.67997756 Ha 23192526.41494127 eV + | Electrostatic energy : -1657890.55823450 Ha -45113497.43903875 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322886 Ha -2.26477252 eV + | Sum of eigenvalues per atom : -26229.93108480 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.259 s + | Time get_set_full_local_matrix_scalapack: 1.899781 s + Time summed over all CPUs for getting density from density matrix: real work 18111.640 s, elapsed 19441.061 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1536E-04 + | Change of sum of eigenvalues : 0.4247E-01 eV + | Change of total energy : 0.3833E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.620 s 118.584 s + | Charge density update : 42.700 s 42.703 s + | Density mixing & preconditioning : 7.876 s 7.830 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.766 s 8.767 s + | Integration : 24.827 s 24.828 s + | Solution of K.-S. eqns. : 34.309 s 34.315 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240613, Time : 183930.716 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997490 + | Charge integration error : -0.0000002510 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.809753E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149833E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.809694E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084862 eV/Angstrom + | Dipole correction potential jump : -0.09079604 eV + Time summed over all CPUs for potential: real work 4180.989 s, elapsed 4443.529 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865102 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11773.087 s, elapsed 12661.336 s + | Time get_set_full_local_matrix_scalapack: 1.996605 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.548 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00129975 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829214 eV (relative to internal zero) + | Occupation number: 1.99986508 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067490 eV (relative to internal zero) + | Occupation number: 0.92958568 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761723 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761820 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65017518 Ha -13298575.04531520 eV + | XC energy correction : -34227.74575148 Ha -931384.35021177 eV + | XC potential correction : 44477.59978463 Ha 1210297.06937655 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81978640 Ha 26172.44802754 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400538 eV + | Total energy, T -> 0 : -839808.62414514 Ha -22852355.37802944 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429302 Ha -22852355.38205348 eV + + Derived energy quantities: + | Kinetic energy : 852309.68055085 Ha 23192526.43054127 eV + | Electrostatic energy : -1657890.55879663 Ha -45113497.45433488 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322890 Ha -2.26477350 eV + | Sum of eigenvalues per atom : -26229.93105585 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.275 s + | Time get_set_full_local_matrix_scalapack: 1.909081 s + Time summed over all CPUs for getting density from density matrix: real work 18113.154 s, elapsed 19502.959 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1716E-04 + | Change of sum of eigenvalues : 0.1468E-01 eV + | Change of total energy : -0.2598E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.772 s 118.741 s + | Charge density update : 42.843 s 42.845 s + | Density mixing & preconditioning : 7.867 s 7.825 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.786 s 8.787 s + | Integration : 24.832 s 24.833 s + | Solution of K.-S. eqns. : 34.303 s 34.309 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240613, Time : 184129.509 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000036403 + | Charge integration error : 0.0000036403 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.464821E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149834E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.464841E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084851 eV/Angstrom + | Dipole correction potential jump : -0.09078384 eV + Time summed over all CPUs for potential: real work 4180.524 s, elapsed 4438.159 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.872 s, elapsed 12661.941 s + | Time get_set_full_local_matrix_scalapack: 1.984336 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.676 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00129897 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829174 eV (relative to internal zero) + | Occupation number: 1.99986511 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067356 eV (relative to internal zero) + | Occupation number: 0.92952161 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761817 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761915 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.64917404 Ha -13298575.01807295 eV + | XC energy correction : -34227.74576285 Ha -931384.35052126 eV + | XC potential correction : 44477.59979942 Ha 1210297.06977914 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81878186 Ha 26172.42069254 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014789 Ha -0.00402420 eV + | --------------------------- + | Total energy : -839808.62399725 Ha -22852355.37400503 eV + | Total energy, T -> 0 : -839808.62414513 Ha -22852355.37802923 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429302 Ha -22852355.38205342 eV + + Derived energy quantities: + | Kinetic energy : 852309.68192202 Ha 23192526.46785288 eV + | Electrostatic energy : -1657890.56015642 Ha -45113497.49133665 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322886 Ha -2.26477263 eV + | Sum of eigenvalues per atom : -26229.93100212 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.851241 s + Time summed over all CPUs for getting density from density matrix: real work 18116.257 s, elapsed 19531.598 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9342E-05 + | Change of sum of eigenvalues : 0.2724E-01 eV + | Change of total energy : 0.3485E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.960 s 118.924 s + | Charge density update : 42.899 s 42.901 s + | Density mixing & preconditioning : 7.878 s 7.830 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.776 s 8.776 s + | Integration : 24.832 s 24.834 s + | Solution of K.-S. eqns. : 34.437 s 34.441 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240613, Time : 184328.486 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999993096 + | Charge integration error : -0.0000006904 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.325032E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149834E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.325203E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084865 eV/Angstrom + | Dipole correction potential jump : -0.09079942 eV + Time summed over all CPUs for potential: real work 4180.329 s, elapsed 4436.985 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865104 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11769.711 s, elapsed 12648.969 s + | Time get_set_full_local_matrix_scalapack: 1.996917 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.582 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00129912 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829174 eV (relative to internal zero) + | Occupation number: 1.99986510 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067432 eV (relative to internal zero) + | Occupation number: 0.92959072 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761742 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761844 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.64944945 Ha -13298575.02556723 eV + | XC energy correction : -34227.74576942 Ha -931384.35069995 eV + | XC potential correction : 44477.59980827 Ha 1210297.07002005 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81905497 Ha 26172.42812409 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402404 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400555 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802958 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205362 eV + + Derived energy quantities: + | Kinetic energy : 852309.68203356 Ha 23192526.47088802 eV + | Electrostatic energy : -1657890.56026141 Ha -45113497.49419361 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322885 Ha -2.26477236 eV + | Sum of eigenvalues per atom : -26229.93101690 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.870079 s + Time summed over all CPUs for getting density from density matrix: real work 18118.404 s, elapsed 19519.187 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1374E-04 + | Change of sum of eigenvalues : -0.7494E-02 eV + | Change of total energy : -0.5164E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.815 s 118.773 s + | Charge density update : 42.874 s 42.876 s + | Density mixing & preconditioning : 7.874 s 7.825 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.776 s 8.777 s + | Integration : 24.807 s 24.808 s + | Solution of K.-S. eqns. : 34.339 s 34.345 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240613, Time : 184527.310 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000005515 + | Charge integration error : 0.0000005515 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.308277E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149834E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.308481E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084870 eV/Angstrom + | Dipole correction potential jump : -0.09080452 eV + Time summed over all CPUs for potential: real work 4181.969 s, elapsed 4693.749 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865104 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.325 s, elapsed 12657.636 s + | Time get_set_full_local_matrix_scalapack: 1.995389 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.613 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00129929 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829226 eV (relative to internal zero) + | Occupation number: 1.99986512 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067456 eV (relative to internal zero) + | Occupation number: 0.92959878 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761770 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761868 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.64953762 Ha -13298575.02796651 eV + | XC energy correction : -34227.74577338 Ha -931384.35080780 eV + | XC potential correction : 44477.59981351 Ha 1210297.07016252 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81914186 Ha 26172.43048869 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402401 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400559 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802961 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205362 eV + + Derived energy quantities: + | Kinetic energy : 852309.68231223 Ha 23192526.47847097 eV + | Electrostatic energy : -1657890.56053612 Ha -45113497.50166877 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322883 Ha -2.26477160 eV + | Sum of eigenvalues per atom : -26229.93102163 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.367 s + | Time get_set_full_local_matrix_scalapack: 1.737846 s + Time summed over all CPUs for getting density from density matrix: real work 18114.111 s, elapsed 19502.905 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4948E-05 + | Change of sum of eigenvalues : -0.2399E-02 eV + | Change of total energy : -0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.262 s 119.224 s + | Charge density update : 42.765 s 42.768 s + | Density mixing & preconditioning : 7.880 s 7.833 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 9.275 s 9.275 s + | Integration : 24.824 s 24.826 s + | Solution of K.-S. eqns. : 34.375 s 34.380 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240613, Time : 184726.584 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000721 + | Charge integration error : 0.0000000721 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.559525E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149834E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.559455E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084865 eV/Angstrom + | Dipole correction potential jump : -0.09079932 eV + Time summed over all CPUs for potential: real work 4180.861 s, elapsed 4434.758 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865104 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.600 s, elapsed 12664.347 s + | Time get_set_full_local_matrix_scalapack: 1.998354 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.944 s + Finished solving standard eigenproblem + | Time : 21.567 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130052 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829259 eV (relative to internal zero) + | Occupation number: 1.99986506 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067565 eV (relative to internal zero) + | Occupation number: 0.92958300 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761693 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761792 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65014596 Ha -13298575.04452017 eV + | XC energy correction : -34227.74577319 Ha -931384.35080265 eV + | XC potential correction : 44477.59981319 Ha 1210297.07015395 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81975033 Ha 26172.44704591 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400546 eV + | Total energy, T -> 0 : -839808.62414514 Ha -22852355.37802951 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205357 eV + + Derived energy quantities: + | Kinetic energy : 852309.68230018 Ha 23192526.47814302 eV + | Electrostatic energy : -1657890.56052425 Ha -45113497.50134583 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322881 Ha -2.26477116 eV + | Sum of eigenvalues per atom : -26229.93105428 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.882421 s + Time summed over all CPUs for getting density from density matrix: real work 18116.996 s, elapsed 19475.216 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4592E-05 + | Change of sum of eigenvalues : -0.1655E-01 eV + | Change of total energy : 0.1330E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.724 s 118.691 s + | Charge density update : 42.759 s 42.761 s + | Density mixing & preconditioning : 7.870 s 7.823 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.769 s 8.769 s + | Integration : 24.838 s 24.840 s + | Solution of K.-S. eqns. : 34.349 s 34.355 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 77 + + Date : 20240613, Time : 184925.324 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004264 + | Charge integration error : 0.0000004264 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.762492E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149834E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.762739E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084871 eV/Angstrom + | Dipole correction potential jump : -0.09080518 eV + Time summed over all CPUs for potential: real work 4180.933 s, elapsed 4434.163 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11772.426 s, elapsed 12684.440 s + | Time get_set_full_local_matrix_scalapack: 1.991814 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.649 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00129996 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829288 eV (relative to internal zero) + | Occupation number: 1.99986512 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067519 eV (relative to internal zero) + | Occupation number: 0.92959453 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761769 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761864 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.64988443 Ha -13298575.03740348 eV + | XC energy correction : -34227.74577516 Ha -931384.35085614 eV + | XC potential correction : 44477.59981569 Ha 1210297.07022186 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81948827 Ha 26172.43991479 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402402 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400547 eV + | Total energy, T -> 0 : -839808.62414514 Ha -22852355.37802949 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429302 Ha -22852355.38205351 eV + + Derived energy quantities: + | Kinetic energy : 852309.68247821 Ha 23192526.48298749 eV + | Electrostatic energy : -1657890.56070031 Ha -45113497.50613681 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322880 Ha -2.26477082 eV + | Sum of eigenvalues per atom : -26229.93104024 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.254 s + | Time get_set_full_local_matrix_scalapack: 1.912022 s + Time summed over all CPUs for getting density from density matrix: real work 18116.413 s, elapsed 19477.461 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4940E-05 + | Change of sum of eigenvalues : 0.7117E-02 eV + | Change of total energy : -0.9503E-08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 77 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.821 s 118.787 s + | Charge density update : 42.779 s 42.782 s + | Density mixing & preconditioning : 7.868 s 7.823 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.768 s 8.768 s + | Integration : 24.877 s 24.878 s + | Solution of K.-S. eqns. : 34.389 s 34.394 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 78 + + Date : 20240613, Time : 185124.161 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000003117 + | Charge integration error : 0.0000003117 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.638880E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.638615E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084863 eV/Angstrom + | Dipole correction potential jump : -0.09079714 eV + Time summed over all CPUs for potential: real work 4181.376 s, elapsed 4435.640 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.884 s, elapsed 12658.812 s + | Time get_set_full_local_matrix_scalapack: 1.989440 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.549 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130053 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829307 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067553 eV (relative to internal zero) + | Occupation number: 0.92956879 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761754 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761848 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65004617 Ha -13298575.04180489 eV + | XC energy correction : -34227.74577815 Ha -931384.35093760 eV + | XC potential correction : 44477.59981935 Ha 1210297.07032137 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81964936 Ha 26172.44429828 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402408 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400534 eV + | Total energy, T -> 0 : -839808.62414514 Ha -22852355.37802943 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429302 Ha -22852355.38205351 eV + + Derived energy quantities: + | Kinetic energy : 852309.68261675 Ha 23192526.48675737 eV + | Electrostatic energy : -1657890.56083586 Ha -45113497.50982512 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322880 Ha -2.26477081 eV + | Sum of eigenvalues per atom : -26229.93104892 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.918260 s + Time summed over all CPUs for getting density from density matrix: real work 18115.334 s, elapsed 19494.171 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3899E-05 + | Change of sum of eigenvalues : -0.4401E-02 eV + | Change of total energy : 0.1267E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 78 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.768 s 118.731 s + | Charge density update : 42.830 s 42.832 s + | Density mixing & preconditioning : 7.879 s 7.833 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 24.827 s 24.828 s + | Solution of K.-S. eqns. : 34.305 s 34.314 s + | Total energy evaluation : 0.016 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 79 + + Date : 20240613, Time : 185322.941 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999995268 + | Charge integration error : -0.0000004732 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.105526E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.149834E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.105536E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084866 eV/Angstrom + | Dipole correction potential jump : -0.09080075 eV + Time summed over all CPUs for potential: real work 4180.893 s, elapsed 4442.743 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11771.222 s, elapsed 12657.463 s + | Time get_set_full_local_matrix_scalapack: 2.001486 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.514 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130069 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829322 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067584 eV (relative to internal zero) + | Occupation number: 0.92958574 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761738 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761833 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65020120 Ha -13298575.04602323 eV + | XC energy correction : -34227.74578008 Ha -931384.35098988 eV + | XC potential correction : 44477.59982193 Ha 1210297.07039163 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.81980371 Ha 26172.44849839 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400559 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802964 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205368 eV + + Derived energy quantities: + | Kinetic energy : 852309.68257986 Ha 23192526.48575353 eV + | Electrostatic energy : -1657890.56079705 Ha -45113497.50876924 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322880 Ha -2.26477090 eV + | Sum of eigenvalues per atom : -26229.93105725 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.849989 s + Time summed over all CPUs for getting density from density matrix: real work 18118.477 s, elapsed 19497.856 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3989E-05 + | Change of sum of eigenvalues : -0.4218E-02 eV + | Change of total energy : -0.2471E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 79 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.751 s 118.718 s + | Charge density update : 42.831 s 42.833 s + | Density mixing & preconditioning : 7.885 s 7.841 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.785 s 8.785 s + | Integration : 24.824 s 24.825 s + | Solution of K.-S. eqns. : 34.286 s 34.291 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 80 + + Date : 20240613, Time : 185521.706 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000488 + | Charge integration error : 0.0000000488 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.510216E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.510050E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084866 eV/Angstrom + | Dipole correction potential jump : -0.09080039 eV + Time summed over all CPUs for potential: real work 4181.935 s, elapsed 4434.182 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11770.772 s, elapsed 12654.393 s + | Time get_set_full_local_matrix_scalapack: 1.982233 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.456 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130155 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829402 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067666 eV (relative to internal zero) + | Occupation number: 0.92957970 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761736 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761830 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65061217 Ha -13298575.05720653 eV + | XC energy correction : -34227.74578398 Ha -931384.35109612 eV + | XC potential correction : 44477.59982717 Ha 1210297.07053414 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82021335 Ha 26172.45964546 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402406 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400555 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802961 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205367 eV + + Derived energy quantities: + | Kinetic energy : 852309.68276810 Ha 23192526.49087575 eV + | Electrostatic energy : -1657890.56098139 Ha -45113497.51378518 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477051 eV + | Sum of eigenvalues per atom : -26229.93107930 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.858209 s + Time summed over all CPUs for getting density from density matrix: real work 18069.603 s, elapsed 19436.015 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2329E-05 + | Change of sum of eigenvalues : -0.1118E-01 eV + | Change of total energy : 0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 80 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.491 s 118.458 s + | Charge density update : 42.656 s 42.658 s + | Density mixing & preconditioning : 7.874 s 7.831 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.775 s 8.775 s + | Integration : 24.818 s 24.819 s + | Solution of K.-S. eqns. : 34.212 s 34.219 s + | Total energy evaluation : 0.005 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 81 + + Date : 20240613, Time : 185720.214 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001266 + | Charge integration error : 0.0000001266 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.497637E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.498000E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084867 eV/Angstrom + | Dipole correction potential jump : -0.09080132 eV + Time summed over all CPUs for potential: real work 4181.937 s, elapsed 4554.876 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.007 s, elapsed 12648.262 s + | Time get_set_full_local_matrix_scalapack: 1.992634 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.856 s + Finished solving standard eigenproblem + | Time : 21.489 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130184 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829431 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067696 eV (relative to internal zero) + | Occupation number: 0.92958106 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761736 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761830 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65077098 Ha -13298575.06152776 eV + | XC energy correction : -34227.74578306 Ha -931384.35107104 eV + | XC potential correction : 44477.59982595 Ha 1210297.07050105 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82037245 Ha 26172.46397476 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402406 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400549 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802955 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205361 eV + + Derived energy quantities: + | Kinetic energy : 852309.68278520 Ha 23192526.49134101 eV + | Electrostatic energy : -1657890.56099940 Ha -45113497.51427546 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322877 Ha -2.26477015 eV + | Sum of eigenvalues per atom : -26229.93108783 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.251 s + | Time get_set_full_local_matrix_scalapack: 1.879551 s + Time summed over all CPUs for getting density from density matrix: real work 18070.358 s, elapsed 19460.031 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1552E-05 + | Change of sum of eigenvalues : -0.4321E-02 eV + | Change of total energy : 0.5385E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 81 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.706 s 118.670 s + | Charge density update : 42.710 s 42.712 s + | Density mixing & preconditioning : 7.877 s 7.831 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.003 s 9.004 s + | Integration : 24.805 s 24.807 s + | Solution of K.-S. eqns. : 34.170 s 34.175 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 82 + + Date : 20240613, Time : 185918.936 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998568 + | Charge integration error : -0.0000001432 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.936695E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.936315E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084868 eV/Angstrom + | Dipole correction potential jump : -0.09080248 eV + Time summed over all CPUs for potential: real work 4183.282 s, elapsed 4800.120 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.674 s, elapsed 12639.459 s + | Time get_set_full_local_matrix_scalapack: 1.989729 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.856 s + Finished solving standard eigenproblem + | Time : 21.484 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130194 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829441 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067711 eV (relative to internal zero) + | Occupation number: 0.92958742 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761729 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761824 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65084599 Ha -13298575.06356902 eV + | XC energy correction : -34227.74578303 Ha -931384.35107031 eV + | XC potential correction : 44477.59982593 Ha 1210297.07050043 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82044746 Ha 26172.46601587 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402404 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400553 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802957 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205361 eV + + Derived energy quantities: + | Kinetic energy : 852309.68275879 Ha 23192526.49062234 eV + | Electrostatic energy : -1657890.56097302 Ha -45113497.51355755 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322877 Ha -2.26477017 eV + | Sum of eigenvalues per atom : -26229.93109185 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.264 s + | Time get_set_full_local_matrix_scalapack: 1.905657 s + Time summed over all CPUs for getting density from density matrix: real work 18068.459 s, elapsed 19411.481 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1283E-05 + | Change of sum of eigenvalues : -0.2041E-02 eV + | Change of total energy : -0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 82 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.108 s 119.072 s + | Charge density update : 42.648 s 42.650 s + | Density mixing & preconditioning : 7.877 s 7.829 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.483 s 9.483 s + | Integration : 24.789 s 24.791 s + | Solution of K.-S. eqns. : 34.164 s 34.172 s + | Total energy evaluation : 0.010 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 83 + + Date : 20240613, Time : 190118.054 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999387 + | Charge integration error : -0.0000000613 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.679719E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.679279E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084867 eV/Angstrom + | Dipole correction potential jump : -0.09080162 eV + Time summed over all CPUs for potential: real work 4180.574 s, elapsed 4431.430 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.126 s, elapsed 12641.581 s + | Time get_set_full_local_matrix_scalapack: 1.984878 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.849 s + Finished solving standard eigenproblem + | Time : 21.410 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130185 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829432 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067700 eV (relative to internal zero) + | Occupation number: 0.92958476 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761732 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761828 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65077793 Ha -13298575.06171692 eV + | XC energy correction : -34227.74578386 Ha -931384.35109280 eV + | XC potential correction : 44477.59982703 Ha 1210297.07053047 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82037912 Ha 26172.46415615 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400560 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802965 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205370 eV + + Derived energy quantities: + | Kinetic energy : 852309.68277651 Ha 23192526.49110463 eV + | Electrostatic energy : -1657890.56098992 Ha -45113497.51401742 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322878 Ha -2.26477041 eV + | Sum of eigenvalues per atom : -26229.93108820 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.411 s + | Time get_set_full_local_matrix_scalapack: 1.770517 s + Time summed over all CPUs for getting density from density matrix: real work 18067.910 s, elapsed 19442.655 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9479E-06 + | Change of sum of eigenvalues : 0.1852E-02 eV + | Change of total energy : -0.7286E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 83 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.418 s 118.385 s + | Charge density update : 42.723 s 42.726 s + | Density mixing & preconditioning : 7.884 s 7.841 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.785 s 8.785 s + | Integration : 24.793 s 24.793 s + | Solution of K.-S. eqns. : 34.091 s 34.097 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 84 + + Date : 20240613, Time : 190316.490 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999847 + | Charge integration error : -0.0000000153 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.592924E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.592617E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084867 eV/Angstrom + | Dipole correction potential jump : -0.09080165 eV + Time summed over all CPUs for potential: real work 4181.594 s, elapsed 4442.237 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.393 s, elapsed 12642.643 s + | Time get_set_full_local_matrix_scalapack: 1.987541 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.873 s + Finished solving standard eigenproblem + | Time : 21.417 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130170 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829421 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067684 eV (relative to internal zero) + | Occupation number: 0.92958369 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761737 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761832 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65069152 Ha -13298575.05936559 eV + | XC energy correction : -34227.74578418 Ha -931384.35110159 eV + | XC potential correction : 44477.59982748 Ha 1210297.07054276 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82029258 Ha 26172.46180141 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400550 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802955 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205361 eV + + Derived energy quantities: + | Kinetic energy : 852309.68280003 Ha 23192526.49174459 eV + | Electrostatic energy : -1657890.56101311 Ha -45113497.51464850 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477055 eV + | Sum of eigenvalues per atom : -26229.93108356 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.265 s + | Time get_set_full_local_matrix_scalapack: 1.900058 s + Time summed over all CPUs for getting density from density matrix: real work 18070.016 s, elapsed 19412.220 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7462E-06 + | Change of sum of eigenvalues : 0.2351E-02 eV + | Change of total energy : 0.9820E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 84 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.356 s 118.320 s + | Charge density update : 42.645 s 42.648 s + | Density mixing & preconditioning : 7.880 s 7.832 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.783 s 8.784 s + | Integration : 24.795 s 24.796 s + | Solution of K.-S. eqns. : 34.099 s 34.106 s + | Total energy evaluation : 0.005 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 85 + + Date : 20240613, Time : 190514.861 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000758 + | Charge integration error : 0.0000000758 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.195368E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.195320E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084868 eV/Angstrom + | Dipole correction potential jump : -0.09080191 eV + Time summed over all CPUs for potential: real work 4180.907 s, elapsed 4444.550 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11761.568 s, elapsed 12646.132 s + | Time get_set_full_local_matrix_scalapack: 1.994141 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.859 s + Finished solving standard eigenproblem + | Time : 21.334 s + Finished back-transformation of eigenvectors + | Time : 3.063 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -5.00130163 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829417 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067677 eV (relative to internal zero) + | Occupation number: 0.92958311 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761741 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761836 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65064918 Ha -13298575.05821346 eV + | XC energy correction : -34227.74578388 Ha -931384.35109348 eV + | XC potential correction : 44477.59982711 Ha 1210297.07053250 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82025033 Ha 26172.46065149 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399726 Ha -22852355.37400546 eV + | Total energy, T -> 0 : -839808.62414514 Ha -22852355.37802951 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205356 eV + + Derived energy quantities: + | Kinetic energy : 852309.68283061 Ha 23192526.49257686 eV + | Electrostatic energy : -1657890.56104399 Ha -45113497.51548883 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477051 eV + | Sum of eigenvalues per atom : -26229.93108129 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.858492 s + Time summed over all CPUs for getting density from density matrix: real work 18063.586 s, elapsed 19434.483 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5987E-06 + | Change of sum of eigenvalues : 0.1152E-02 eV + | Change of total energy : 0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 85 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.773 s 118.736 s + | Charge density update : 42.704 s 42.707 s + | Density mixing & preconditioning : 7.916 s 7.869 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.789 s 8.790 s + | Integration : 24.802 s 24.805 s + | Solution of K.-S. eqns. : 34.418 s 34.425 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 86 + + Date : 20240613, Time : 190713.646 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000004 + | Charge integration error : 0.0000000004 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.108122E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.108094E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084869 eV/Angstrom + | Dipole correction potential jump : -0.09080338 eV + Time summed over all CPUs for potential: real work 4180.847 s, elapsed 4441.641 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.695 s, elapsed 12647.835 s + | Time get_set_full_local_matrix_scalapack: 1.988735 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.421 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130149 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829411 eV (relative to internal zero) + | Occupation number: 1.99986510 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067667 eV (relative to internal zero) + | Occupation number: 0.92958851 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761744 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761840 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65057576 Ha -13298575.05621570 eV + | XC energy correction : -34227.74578385 Ha -931384.35109250 eV + | XC potential correction : 44477.59982708 Ha 1210297.07053193 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82017689 Ha 26172.45865321 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402404 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400556 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802960 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205364 eV + + Derived energy quantities: + | Kinetic energy : 852309.68286290 Ha 23192526.49345550 eV + | Electrostatic energy : -1657890.56107632 Ha -45113497.51636856 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477054 eV + | Sum of eigenvalues per atom : -26229.93107735 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.395 s + | Time get_set_full_local_matrix_scalapack: 1.785303 s + Time summed over all CPUs for getting density from density matrix: real work 18070.124 s, elapsed 19434.918 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5274E-06 + | Change of sum of eigenvalues : 0.1998E-02 eV + | Change of total energy : -0.1014E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 86 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.447 s 118.413 s + | Charge density update : 42.708 s 42.710 s + | Density mixing & preconditioning : 7.873 s 7.827 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.785 s 8.786 s + | Integration : 24.804 s 24.806 s + | Solution of K.-S. eqns. : 34.123 s 34.131 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 87 + + Date : 20240613, Time : 190912.105 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000198 + | Charge integration error : 0.0000000198 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.133501E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.133259E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084868 eV/Angstrom + | Dipole correction potential jump : -0.09080247 eV + Time summed over all CPUs for potential: real work 4180.485 s, elapsed 4435.025 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.341 s, elapsed 12650.373 s + | Time get_set_full_local_matrix_scalapack: 1.975864 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.824 s + Finished solving standard eigenproblem + | Time : 21.379 s + Finished back-transformation of eigenvectors + | Time : 3.063 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130159 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829411 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067675 eV (relative to internal zero) + | Occupation number: 0.92958579 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761736 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761832 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65062340 Ha -13298575.05751197 eV + | XC energy correction : -34227.74578385 Ha -931384.35109266 eV + | XC potential correction : 44477.59982709 Ha 1210297.07053210 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82022452 Ha 26172.45994939 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400564 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802969 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205373 eV + + Derived energy quantities: + | Kinetic energy : 852309.68286733 Ha 23192526.49357601 eV + | Electrostatic energy : -1657890.56108075 Ha -45113497.51648899 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477054 eV + | Sum of eigenvalues per atom : -26229.93107991 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.355 s + | Time get_set_full_local_matrix_scalapack: 1.800594 s + Time summed over all CPUs for getting density from density matrix: real work 18075.230 s, elapsed 19392.894 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7246E-06 + | Change of sum of eigenvalues : -0.1296E-02 eV + | Change of total energy : -0.8236E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 87 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.319 s 118.290 s + | Charge density update : 42.598 s 42.601 s + | Density mixing & preconditioning : 7.880 s 7.838 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.773 s 8.774 s + | Integration : 24.809 s 24.811 s + | Solution of K.-S. eqns. : 34.118 s 34.124 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 88 + + Date : 20240613, Time : 191110.446 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000576 + | Charge integration error : 0.0000000576 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.292430E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.293105E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084868 eV/Angstrom + | Dipole correction potential jump : -0.09080271 eV + Time summed over all CPUs for potential: real work 4180.526 s, elapsed 4444.105 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.706 s, elapsed 12648.676 s + | Time get_set_full_local_matrix_scalapack: 1.982936 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.842 s + Finished solving standard eigenproblem + | Time : 21.417 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130155 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829412 eV (relative to internal zero) + | Occupation number: 1.99986509 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067671 eV (relative to internal zero) + | Occupation number: 0.92958537 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761741 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761837 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65059847 Ha -13298575.05683357 eV + | XC energy correction : -34227.74578360 Ha -931384.35108592 eV + | XC potential correction : 44477.59982676 Ha 1210297.07052323 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82019967 Ha 26172.45927316 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400560 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802965 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205370 eV + + Derived energy quantities: + | Kinetic energy : 852309.68288402 Ha 23192526.49403020 eV + | Electrostatic energy : -1657890.56109769 Ha -45113497.51694988 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477051 eV + | Sum of eigenvalues per atom : -26229.93107857 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.847892 s + Time summed over all CPUs for getting density from density matrix: real work 18071.677 s, elapsed 19415.552 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3437E-06 + | Change of sum of eigenvalues : 0.6784E-03 eV + | Change of total energy : 0.3801E-07 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 88 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.362 s 118.329 s + | Charge density & force component update : 42.660 s 42.662 s + | Density mixing : 7.872 s 7.825 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.787 s 8.787 s + | Hartree pot. SCF incomplete forces : 18.092 s 18.093 s + | Integration : 24.807 s 24.808 s + | Solution of K.-S. eqns. : 34.083 s 34.091 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 218.565 MB (on task 0 after allocating d_wave) + | Maximum: 265.467 MB (on task 506 after allocating d_wave) + | Average: 246.638 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 89 + + Date : 20240613, Time : 191308.826 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999852 + | Charge integration error : -0.0000000148 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.530321E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.529833E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084868 eV/Angstrom + | Dipole correction potential jump : -0.09080289 eV + Time summed over all CPUs for potential: real work 12469.411 s, elapsed 13164.708 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.670 s, elapsed 12644.115 s + | Time get_set_full_local_matrix_scalapack: 1.992018 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.823 s + Finished solving standard eigenproblem + | Time : 21.413 s + Finished back-transformation of eigenvectors + | Time : 3.062 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130151 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829411 eV (relative to internal zero) + | Occupation number: 1.99986510 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067666 eV (relative to internal zero) + | Occupation number: 0.92958573 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761744 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761840 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65057333 Ha -13298575.05614950 eV + | XC energy correction : -34227.74578351 Ha -931384.35108327 eV + | XC potential correction : 44477.59982664 Ha 1210297.07051983 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82017456 Ha 26172.45858982 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402405 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400561 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802966 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205370 eV + + Derived energy quantities: + | Kinetic energy : 852309.68288636 Ha 23192526.49409382 eV + | Electrostatic energy : -1657890.56110012 Ha -45113497.51701615 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477054 eV + | Sum of eigenvalues per atom : -26229.93107722 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.354 s + | Time get_set_full_local_matrix_scalapack: 1.861336 s + Time summed over all CPUs for getting density from density matrix: real work 18071.517 s, elapsed 19407.287 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.855882 s + Evaluating density matrix + Finished density matrix calculation + | Time : 79.032 s + | Time get_set_full_local_matrix_scalapack: 6.058653 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.342927E-05 0.140959E+00 0.198101E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417332E-08 0.386391E-05 0.468848E-02 + Hartree pot. SCF incomplete : 0.181708E-07 0.905696E-06 -0.179728E-05 + Pulay + GGA : 0.340023E-05 -0.137703E+00 -0.199047E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : -0.150420E-07 0.326161E-02 -0.476420E-02 + atom # 2 + Hellmann-Feynman : 0.464297E-01 0.269103E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406506E-03 -0.275539E-03 0.382928E-04 + Hartree pot. SCF incomplete : 0.526107E-06 0.481701E-06 -0.724107E-06 + Pulay + GGA : -0.441449E-01 -0.255929E-01 -0.146490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.187878E-02 0.104231E-02 -0.577269E-01 + atom # 3 + Hellmann-Feynman : -0.730931E-05 0.154234E+00 0.129603E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185469E-08 0.878976E-05 -0.129269E-04 + Hartree pot. SCF incomplete : 0.893197E-07 0.645949E-07 0.677158E-06 + Pulay + GGA : 0.702154E-05 -0.153165E+00 -0.110481E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.196594E-06 0.107824E-02 0.189993E-02 + atom # 4 + Hellmann-Feynman : -0.102753E-05 0.103653E-04 -0.177454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142618E-08 -0.111103E-06 -0.143379E-02 + Hartree pot. SCF incomplete : -0.308402E-07 -0.289321E-07 -0.135858E-05 + Pulay + GGA : 0.126891E-05 -0.529002E-04 0.150478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : 0.211968E-06 -0.426750E-04 -0.284117E-01 + atom # 5 + Hellmann-Feynman : 0.837398E-01 0.483040E-01 -0.756322E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542557E-05 -0.292673E-05 -0.238150E-03 + Hartree pot. SCF incomplete : 0.169193E-06 0.649730E-06 0.982762E-07 + Pulay + GGA : -0.808320E-01 -0.466565E-01 0.730143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.290249E-02 0.164519E-02 -0.264165E-01 + atom # 6 + Hellmann-Feynman : -0.379571E-05 0.367665E-01 0.544646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.838577E-08 -0.139263E-06 0.754503E-04 + Hartree pot. SCF incomplete : 0.105104E-06 0.410853E-06 -0.919978E-06 + Pulay + GGA : 0.365374E-05 -0.367436E-01 -0.544710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.452493E-07 0.231836E-04 0.992943E-05 + atom # 7 + Hellmann-Feynman : -0.201187E-05 -0.298680E-04 0.540781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525483E-08 -0.383008E-07 0.178503E-03 + Hartree pot. SCF incomplete : -0.731317E-07 -0.779741E-07 0.420700E-06 + Pulay + GGA : 0.275811E-05 0.294379E-04 -0.535459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.667858E-06 -0.546366E-06 0.550091E-02 + atom # 8 + Hellmann-Feynman : 0.436165E-01 0.251642E-01 -0.544682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169158E-05 0.884631E-06 -0.962518E-04 + Hartree pot. SCF incomplete : 0.139195E-06 0.462999E-06 -0.666070E-06 + Pulay + GGA : -0.437373E-01 -0.252361E-01 0.542496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.119016E-03 -0.704726E-04 -0.228305E-02 + atom # 9 + Hellmann-Feynman : -0.258279E-05 0.187271E+00 0.645053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105882E-07 0.316687E-04 0.199714E-03 + Hartree pot. SCF incomplete : 0.407670E-07 0.142780E-05 0.348400E-05 + Pulay + GGA : 0.305156E-05 -0.184755E+00 -0.642684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.498948E-06 0.254850E-02 0.257164E-02 + atom # 10 + Hellmann-Feynman : 0.310401E-05 -0.153336E-04 -0.419340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351784E-08 -0.371838E-06 -0.196342E-03 + Hartree pot. SCF incomplete : 0.114255E-06 0.303555E-06 -0.800801E-06 + Pulay + GGA : -0.280042E-05 0.140545E-04 0.415068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.414323E-06 -0.134743E-05 -0.446833E-02 + atom # 11 + Hellmann-Feynman : 0.387899E-01 0.224180E-01 0.103943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248597E-04 -0.150147E-04 -0.169276E-03 + Hartree pot. SCF incomplete : 0.798808E-06 0.584484E-06 -0.198032E-06 + Pulay + GGA : -0.384822E-01 -0.222286E-01 -0.103153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.283692E-03 0.174929E-03 0.620424E-03 + atom # 12 + Hellmann-Feynman : 0.220286E-03 -0.431333E+01 -0.630366E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335352E-05 0.268880E-01 0.278493E-01 + Hartree pot. SCF incomplete : 0.200930E-06 -0.643886E-06 -0.727043E-07 + Pulay + GGA : -0.335807E-03 0.453905E+01 0.595412E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.111966E-03 0.252607E+00 -0.321688E+00 + atom # 13 + Hellmann-Feynman : -0.346419E-04 0.264665E-04 0.484138E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172002E-06 -0.435033E-06 0.141790E-02 + Hartree pot. SCF incomplete : -0.212567E-06 0.204328E-06 0.148301E-05 + Pulay + GGA : 0.359042E-04 0.195466E-04 -0.520231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.877798E-06 0.457823E-04 -0.346735E-01 + atom # 14 + Hellmann-Feynman : 0.250450E+00 0.144070E+00 -0.280216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198919E-02 -0.113340E-02 -0.134399E-01 + Hartree pot. SCF incomplete : 0.674989E-08 0.265261E-06 -0.158758E-06 + Pulay + GGA : -0.235557E+00 -0.135497E+00 0.275112E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.129040E-01 0.743923E-02 -0.644846E-01 + atom # 15 + Hellmann-Feynman : -0.876239E-01 0.691962E-01 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209518E-03 -0.200248E-03 0.490328E-02 + Hartree pot. SCF incomplete : -0.332177E-06 0.633881E-06 -0.242007E-05 + Pulay + GGA : 0.843247E-01 -0.657054E-01 -0.201225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.309005E-02 0.329115E-02 -0.446458E-02 + atom # 16 + Hellmann-Feynman : -0.170740E-06 0.537333E-01 0.145065E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174782E-07 -0.579607E-03 -0.951129E-03 + Hartree pot. SCF incomplete : -0.242977E-08 0.783302E-06 -0.297869E-06 + Pulay + GGA : -0.899818E-07 -0.503811E-01 -0.145648E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.245673E-06 0.277340E-02 -0.592538E-01 + atom # 17 + Hellmann-Feynman : -0.924530E-01 -0.531984E-01 -0.280080E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144234E-04 0.203776E-04 0.301775E-04 + Hartree pot. SCF incomplete : -0.582669E-06 -0.217644E-05 -0.296954E-06 + Pulay + GGA : 0.923489E-01 0.531188E-01 0.306492E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.902379E-04 -0.613421E-04 0.267103E-02 + atom # 18 + Hellmann-Feynman : -0.172360E-01 0.628774E-01 -0.184238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129762E-04 0.193283E-04 -0.145317E-02 + Hartree pot. SCF incomplete : -0.150166E-06 0.820334E-06 -0.162797E-05 + Pulay + GGA : 0.167213E-01 -0.592076E-01 0.154182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.527846E-03 0.368995E-02 -0.315117E-01 + atom # 19 + Hellmann-Feynman : -0.595334E-05 -0.153829E-01 -0.686046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188750E-08 0.212467E-04 -0.235205E-03 + Hartree pot. SCF incomplete : 0.223976E-08 0.260094E-06 -0.231645E-06 + Pulay + GGA : 0.557139E-05 0.156473E-01 0.664645E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.377820E-06 0.285913E-03 -0.216362E-01 + atom # 20 + Hellmann-Feynman : -0.612124E-01 -0.896163E-01 0.508722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.862687E-05 0.562267E-05 0.766082E-04 + Hartree pot. SCF incomplete : 0.280248E-06 -0.121588E-05 -0.180211E-05 + Pulay + GGA : 0.610988E-01 0.892871E-01 -0.507481E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.104707E-03 -0.324739E-03 0.131615E-02 + atom # 21 + Hellmann-Feynman : -0.145297E-01 -0.671744E-02 0.456458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.936213E-05 -0.645080E-05 0.139426E-03 + Hartree pot. SCF incomplete : 0.921580E-06 0.114664E-05 0.463450E-09 + Pulay + GGA : 0.147396E-01 0.697138E-02 -0.451051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.220100E-03 0.248636E-03 0.554606E-02 + atom # 22 + Hellmann-Feynman : -0.823352E-06 -0.602823E-01 -0.514359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245872E-08 -0.607383E-05 -0.860475E-04 + Hartree pot. SCF incomplete : -0.152614E-06 -0.443443E-06 -0.922067E-06 + Pulay + GGA : 0.881796E-06 0.601759E-01 0.513393E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.966291E-07 -0.112850E-03 -0.105348E-02 + atom # 23 + Hellmann-Feynman : 0.780479E-01 0.514627E-01 0.793848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771273E-06 0.305401E-04 0.216329E-03 + Hartree pot. SCF incomplete : 0.930575E-06 0.747481E-06 0.311249E-05 + Pulay + GGA : -0.775440E-01 -0.474650E-01 -0.791890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.504092E-03 0.402900E-02 0.217704E-02 + atom # 24 + Hellmann-Feynman : 0.527683E-01 -0.471296E-01 -0.509799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213418E-04 -0.108493E-04 -0.181604E-03 + Hartree pot. SCF incomplete : 0.865248E-06 0.149730E-05 -0.130873E-05 + Pulay + GGA : -0.521118E-01 0.469363E-01 0.504484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.678718E-03 -0.202713E-03 -0.549812E-02 + atom # 25 + Hellmann-Feynman : 0.536952E-06 -0.105336E+00 0.373255E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130958E-10 -0.816109E-05 -0.178505E-03 + Hartree pot. SCF incomplete : 0.401446E-07 0.152924E-06 0.977562E-06 + Pulay + GGA : -0.868722E-06 0.105053E+00 -0.390194E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.291639E-06 -0.291132E-03 -0.187141E-02 + atom # 26 + Hellmann-Feynman : 0.171251E+00 -0.289230E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306670E-02 -0.314679E-02 0.361801E-02 + Hartree pot. SCF incomplete : 0.445021E-06 -0.127211E-05 -0.925785E-06 + Pulay + GGA : -0.186323E+00 0.323438E+00 0.147948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.120043E-01 0.310596E-01 0.597690E-01 + atom # 27 + Hellmann-Feynman : -0.693230E-01 0.327703E+00 0.229316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241701E-03 0.227263E-03 0.195454E-02 + Hartree pot. SCF incomplete : -0.589017E-06 0.967636E-06 0.122298E-05 + Pulay + GGA : 0.660201E-01 -0.314266E+00 -0.256503E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.306174E-02 0.136645E-01 -0.252315E-01 + atom # 28 + Hellmann-Feynman : 0.204473E-04 -0.714983E+00 -0.132732E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407576E-06 0.192559E-02 -0.327870E-02 + Hartree pot. SCF incomplete : 0.493785E-06 -0.148219E-05 0.387462E-06 + Pulay + GGA : -0.288654E-04 0.739761E+00 0.131529E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : -0.751675E-05 0.267025E-01 -0.153165E-01 + atom # 29 + Hellmann-Feynman : 0.286744E-01 0.255574E-01 0.195447E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220833E-03 -0.980490E-04 0.523869E-02 + Hartree pot. SCF incomplete : -0.319322E-07 0.105171E-06 -0.259972E-05 + Pulay + GGA : -0.281535E-01 -0.245042E-01 -0.196146E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.741753E-03 0.955222E-03 -0.174634E-02 + atom # 30 + Hellmann-Feynman : -0.618646E-01 0.144556E+00 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254846E-04 -0.604746E-03 -0.171164E-02 + Hartree pot. SCF incomplete : -0.284884E-06 0.107022E-05 -0.101054E-05 + Pulay + GGA : 0.592173E-01 -0.139517E+00 -0.145005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.262210E-02 0.443493E-02 -0.651309E-01 + atom # 31 + Hellmann-Feynman : 0.921731E-01 -0.371072E-01 -0.756225E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668163E-05 0.476330E-05 0.260561E-04 + Hartree pot. SCF incomplete : 0.328298E-06 0.424833E-06 0.988650E-06 + Pulay + GGA : -0.913518E-01 0.370655E-01 0.788977E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.814966E-03 -0.364728E-04 0.330226E-02 + atom # 32 + Hellmann-Feynman : 0.157783E-03 0.132074E-01 -0.235264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231223E-04 0.941543E-05 -0.143472E-02 + Hartree pot. SCF incomplete : -0.466239E-07 0.676448E-06 -0.126948E-05 + Pulay + GGA : -0.120254E-02 -0.136130E-01 0.204579E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.106792E-02 -0.395517E-03 -0.321216E-01 + atom # 33 + Hellmann-Feynman : -0.621406E-02 0.701369E-01 -0.724686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594249E-05 -0.821526E-05 -0.218964E-03 + Hartree pot. SCF incomplete : 0.104268E-05 0.287345E-06 0.484548E-06 + Pulay + GGA : 0.794793E-02 -0.690168E-01 0.702415E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.172897E-02 0.111209E-02 -0.224894E-01 + atom # 34 + Hellmann-Feynman : 0.746444E-01 0.544969E-02 0.546353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102904E-04 0.123669E-04 0.527059E-04 + Hartree pot. SCF incomplete : 0.603920E-06 0.544377E-06 0.120539E-05 + Pulay + GGA : -0.741500E-01 -0.463757E-02 -0.544849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.484771E-03 0.825030E-03 0.155805E-02 + atom # 35 + Hellmann-Feynman : 0.696966E-02 -0.157078E-01 0.431775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262312E-05 -0.139784E-04 0.124949E-03 + Hartree pot. SCF incomplete : 0.388619E-06 0.426401E-06 0.101161E-05 + Pulay + GGA : -0.746985E-02 0.151443E-01 -0.426931E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.502424E-03 -0.577037E-03 0.497054E-02 + atom # 36 + Hellmann-Feynman : -0.468871E-01 0.734506E-01 -0.464381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438727E-05 -0.714737E-05 -0.758579E-04 + Hartree pot. SCF incomplete : 0.100047E-06 0.606955E-06 -0.360500E-06 + Pulay + GGA : 0.466449E-01 -0.732919E-01 0.463706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.237762E-03 0.152197E-03 -0.751540E-03 + atom # 37 + Hellmann-Feynman : 0.846535E-01 -0.109752E+00 0.614762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214198E-04 0.102500E-04 0.174687E-03 + Hartree pot. SCF incomplete : -0.138354E-06 0.480173E-06 0.314492E-05 + Pulay + GGA : -0.831532E-01 0.107960E+00 -0.605338E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.147876E-02 -0.178118E-02 0.960184E-02 + atom # 38 + Hellmann-Feynman : -0.207592E-01 0.627543E-01 -0.473098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.563927E-06 -0.356231E-05 -0.157540E-03 + Hartree pot. SCF incomplete : -0.378461E-07 0.738159E-06 -0.109588E-06 + Pulay + GGA : 0.196096E-01 -0.624078E-01 0.468254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.115015E-02 0.343609E-03 -0.500092E-02 + atom # 39 + Hellmann-Feynman : -0.137566E+00 0.120358E+00 0.111526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122500E-04 0.279108E-04 -0.142174E-03 + Hartree pot. SCF incomplete : -0.103775E-05 0.132758E-05 0.950838E-06 + Pulay + GGA : 0.136751E+00 -0.119427E+00 -0.113789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.827968E-03 0.959744E-03 -0.240501E-02 + atom # 40 + Hellmann-Feynman : 0.175686E-01 -0.137215E+00 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.730222E-04 -0.740137E-03 0.588143E-02 + Hartree pot. SCF incomplete : 0.702859E-06 -0.347042E-07 -0.600069E-06 + Pulay + GGA : -0.197725E-01 0.138080E+00 0.142367E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.213016E-02 0.125721E-03 0.698728E-01 + atom # 41 + Hellmann-Feynman : 0.579324E-01 -0.141343E+00 0.322548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507562E-04 0.547907E-04 0.171221E-02 + Hartree pot. SCF incomplete : -0.151198E-06 0.600255E-07 0.118267E-05 + Pulay + GGA : -0.578523E-01 0.138759E+00 -0.319054E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.291323E-04 -0.252879E-02 0.520684E-02 + atom # 42 + Hellmann-Feynman : 0.152653E-01 -0.634802E-01 -0.214452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758968E-03 -0.119355E-03 -0.672742E-02 + Hartree pot. SCF incomplete : 0.187650E-05 -0.198528E-05 0.191638E-05 + Pulay + GGA : -0.174335E-01 0.705176E-01 0.218454E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.140728E-02 0.691604E-02 0.332891E-01 + atom # 43 + Hellmann-Feynman : 0.363350E-01 0.122847E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418038E-04 0.211982E-03 0.523868E-02 + Hartree pot. SCF incomplete : 0.295673E-06 0.405299E-07 -0.270049E-05 + Pulay + GGA : -0.351593E-01 -0.123649E-01 -0.196147E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.121781E-02 0.131767E-03 -0.174564E-02 + atom # 44 + Hellmann-Feynman : 0.571829E-01 0.331224E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199409E-03 -0.155988E-03 -0.274877E-02 + Hartree pot. SCF incomplete : 0.230528E-06 0.233977E-06 -0.596946E-06 + Pulay + GGA : -0.553526E-01 -0.320660E-01 -0.143492E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.163108E-02 0.900704E-03 -0.706718E-01 + atom # 45 + Hellmann-Feynman : 0.139679E-01 0.983980E-01 -0.755943E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627097E-06 -0.758123E-05 0.262710E-04 + Hartree pot. SCF incomplete : 0.158814E-06 0.177044E-05 -0.143845E-05 + Pulay + GGA : -0.135863E-01 -0.976756E-01 0.788722E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.382382E-03 0.716585E-03 0.330275E-02 + atom # 46 + Hellmann-Feynman : -0.255583E-01 -0.147398E-01 -0.180878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298897E-05 -0.182628E-05 -0.142494E-02 + Hartree pot. SCF incomplete : 0.354465E-07 -0.106610E-06 -0.155481E-05 + Pulay + GGA : 0.234252E-01 0.134663E-01 0.154024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.213605E-02 -0.127541E-02 -0.282810E-01 + atom # 47 + Hellmann-Feynman : 0.405714E-01 0.233950E-01 -0.808056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104677E-04 -0.589492E-05 -0.179295E-03 + Hartree pot. SCF incomplete : 0.147897E-06 0.119301E-06 -0.628014E-06 + Pulay + GGA : -0.389277E-01 -0.224763E-01 0.782832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.163333E-02 0.913013E-03 -0.254035E-01 + atom # 48 + Hellmann-Feynman : 0.420325E-01 0.619315E-01 0.546370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.541948E-05 -0.149117E-04 0.529508E-04 + Hartree pot. SCF incomplete : 0.323250E-06 0.121436E-05 -0.300017E-05 + Pulay + GGA : -0.410822E-01 -0.619074E-01 -0.544861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.956034E-03 0.104748E-04 0.155898E-02 + atom # 49 + Hellmann-Feynman : -0.376275E-01 -0.217242E-01 0.428962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.888110E-05 -0.482159E-05 0.139474E-03 + Hartree pot. SCF incomplete : -0.132653E-06 -0.112675E-06 0.619680E-06 + Pulay + GGA : 0.368716E-01 0.212870E-01 -0.423370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.764882E-03 -0.442170E-03 0.573237E-02 + atom # 50 + Hellmann-Feynman : 0.135302E+00 0.781264E-01 -0.481720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174303E-04 -0.101759E-04 -0.727788E-04 + Hartree pot. SCF incomplete : 0.568703E-06 -0.390657E-06 -0.144281E-05 + Pulay + GGA : -0.134589E+00 -0.777147E-01 0.479963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.696264E-03 0.401137E-03 -0.183175E-02 + atom # 51 + Hellmann-Feynman : -0.527725E-01 0.128205E+00 0.614796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202046E-05 -0.226023E-04 0.175308E-03 + Hartree pot. SCF incomplete : 0.281281E-05 0.317396E-06 0.107163E-05 + Pulay + GGA : 0.519411E-01 -0.125971E+00 -0.605368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.830628E-03 0.221182E-02 0.960429E-02 + atom # 52 + Hellmann-Feynman : 0.363330E-01 0.209807E-01 -0.429523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.330159E-05 0.174868E-05 -0.185874E-03 + Hartree pot. SCF incomplete : 0.293819E-07 -0.115456E-07 -0.200277E-06 + Pulay + GGA : -0.364256E-01 -0.210340E-01 0.426362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.892654E-04 -0.515123E-04 -0.334734E-02 + atom # 53 + Hellmann-Feynman : 0.423814E-01 0.244855E-01 0.158242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224752E-04 -0.136142E-04 -0.132508E-03 + Hartree pot. SCF incomplete : 0.160778E-05 0.280860E-06 -0.100382E-05 + Pulay + GGA : -0.412317E-01 -0.238099E-01 -0.154737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.112876E-02 0.662267E-03 0.337142E-02 + atom # 54 + Hellmann-Feynman : -0.109916E+00 0.837284E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.640675E-03 0.494899E-03 0.586842E-02 + Hartree pot. SCF incomplete : -0.105905E-05 0.798083E-07 -0.139615E-05 + Pulay + GGA : 0.109558E+00 -0.860590E-01 0.142366E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.999398E-03 -0.183556E-02 0.698804E-01 + atom # 55 + Hellmann-Feynman : 0.228773E-01 0.131657E-01 0.160938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453838E-04 -0.250945E-04 0.185243E-02 + Hartree pot. SCF incomplete : 0.533399E-05 -0.345408E-06 0.125784E-05 + Pulay + GGA : -0.227103E-01 -0.130325E-01 -0.163735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.127020E-03 0.107764E-03 -0.943243E-03 + atom # 56 + Hellmann-Feynman : -0.355792E-01 -0.207170E-01 -0.172729E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470458E-03 0.287077E-03 -0.642454E-02 + Hartree pot. SCF incomplete : -0.882360E-06 -0.970731E-06 0.186357E-06 + Pulay + GGA : 0.340976E-01 0.198571E-01 0.177210E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.101198E-02 -0.573820E-03 0.383909E-01 + atom # 57 + Hellmann-Feynman : 0.159962E-01 -0.110253E+00 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523158E-04 0.253084E-03 0.490324E-02 + Hartree pot. SCF incomplete : 0.654822E-06 -0.792954E-06 -0.257614E-05 + Pulay + GGA : -0.146201E-01 0.105646E+00 -0.201225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.132453E-02 -0.435478E-02 -0.446513E-02 + atom # 58 + Hellmann-Feynman : 0.942027E-01 -0.125649E+00 0.144371E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475846E-03 0.263009E-03 -0.171169E-02 + Hartree pot. SCF incomplete : 0.109001E-05 -0.826510E-06 -0.767696E-06 + Pulay + GGA : -0.911651E-01 0.120838E+00 -0.145005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.256277E-02 -0.454896E-02 -0.651291E-01 + atom # 59 + Hellmann-Feynman : -0.923114E-01 -0.534821E-01 -0.280107E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246269E-04 0.284132E-05 0.301671E-04 + Hartree pot. SCF incomplete : 0.250908E-06 0.692367E-06 0.104611E-05 + Pulay + GGA : 0.921929E-01 0.534216E-01 0.306509E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.936365E-04 -0.569670E-04 0.267137E-02 + atom # 60 + Hellmann-Feynman : 0.114975E-01 -0.644203E-02 -0.235296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325577E-05 -0.249225E-04 -0.143473E-02 + Hartree pot. SCF incomplete : 0.173521E-07 -0.774151E-06 -0.155015E-05 + Pulay + GGA : -0.123337E-01 0.567715E-02 0.204609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.839479E-03 -0.790580E-03 -0.321226E-01 + atom # 61 + Hellmann-Feynman : 0.576486E-01 -0.404699E-01 -0.724695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102442E-04 -0.724881E-06 -0.219002E-03 + Hartree pot. SCF incomplete : 0.128826E-06 0.370108E-06 -0.216878E-06 + Pulay + GGA : -0.557852E-01 0.413681E-01 0.702424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.185332E-02 0.897774E-03 -0.224902E-01 + atom # 62 + Hellmann-Feynman : -0.108203E+00 -0.822133E-02 0.508723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.915024E-05 0.468455E-05 0.767893E-04 + Hartree pot. SCF incomplete : 0.408932E-06 0.105124E-05 -0.644246E-06 + Pulay + GGA : 0.107859E+00 0.829002E-02 -0.507486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.334117E-03 0.744257E-04 0.131329E-02 + atom # 63 + Hellmann-Feynman : -0.101120E-01 0.139091E-01 0.431784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133117E-04 0.488294E-05 0.124923E-03 + Hartree pot. SCF incomplete : -0.563517E-06 -0.495459E-06 0.995758E-07 + Pulay + GGA : 0.937437E-02 -0.140582E-01 -0.426937E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.751459E-03 -0.144698E-03 0.497183E-02 + atom # 64 + Hellmann-Feynman : 0.401729E-01 -0.773320E-01 -0.464382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371073E-05 0.705796E-05 -0.759348E-04 + Hartree pot. SCF incomplete : -0.201781E-07 -0.457995E-08 -0.117028E-05 + Pulay + GGA : -0.401547E-01 0.770432E-01 0.463708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.143753E-04 -0.281676E-03 -0.751135E-03 + atom # 65 + Hellmann-Feynman : 0.836379E-01 0.418483E-01 0.793767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249724E-04 -0.132002E-04 0.218157E-03 + Hartree pot. SCF incomplete : 0.798000E-06 0.155687E-05 0.368260E-05 + Pulay + GGA : -0.799443E-01 -0.433740E-01 -0.791818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.371942E-02 -0.153732E-02 0.217103E-02 + atom # 66 + Hellmann-Feynman : 0.439654E-01 -0.493457E-01 -0.473115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297871E-05 0.879252E-06 -0.157584E-03 + Hartree pot. SCF incomplete : -0.419714E-06 -0.991052E-06 -0.113379E-05 + Pulay + GGA : -0.442409E-01 0.481809E-01 0.468271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.278892E-03 -0.116493E-02 -0.500178E-02 + atom # 67 + Hellmann-Feynman : 0.354573E-01 -0.179332E+00 0.111506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185393E-04 -0.250026E-04 -0.141975E-03 + Hartree pot. SCF incomplete : 0.407740E-06 -0.509795E-06 0.121408E-05 + Pulay + GGA : -0.350659E-01 0.178175E+00 -0.113773E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.410311E-03 -0.118272E-02 -0.240788E-02 + atom # 68 + Hellmann-Feynman : -0.164384E+00 0.292371E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115122E-02 0.427716E-02 0.359451E-02 + Hartree pot. SCF incomplete : -0.789619E-06 0.820026E-06 -0.181406E-06 + Pulay + GGA : 0.186390E+00 -0.322421E+00 0.147950E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.208537E-01 -0.257725E-01 0.598786E-01 + atom # 69 + Hellmann-Feynman : -0.934765E-01 0.120818E+00 0.322583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230105E-04 -0.687366E-04 0.171405E-02 + Hartree pot. SCF incomplete : 0.396149E-06 -0.104976E-06 0.110390E-05 + Pulay + GGA : 0.912361E-01 -0.119398E+00 -0.319094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.221700E-02 0.135137E-02 0.520508E-02 + atom # 70 + Hellmann-Feynman : -0.471180E-01 0.446165E-01 -0.214460E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257223E-03 0.745740E-03 -0.673351E-02 + Hartree pot. SCF incomplete : -0.831832E-06 0.297509E-05 0.220264E-05 + Pulay + GGA : 0.521322E-01 -0.500243E-01 0.218465E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.527060E-02 -0.465913E-02 0.333162E-01 + atom # 71 + Hellmann-Feynman : 0.121946E+00 -0.702299E-01 0.198101E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195741E-04 -0.302818E-04 0.468857E-02 + Hartree pot. SCF incomplete : 0.540909E-06 -0.278720E-06 -0.160702E-05 + Pulay + GGA : -0.119121E+00 0.685953E-01 -0.199046E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.284453E-02 -0.166521E-02 -0.476546E-02 + atom # 72 + Hellmann-Feynman : 0.464642E-01 -0.266806E-01 0.145064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466953E-03 0.228600E-03 -0.951182E-03 + Hartree pot. SCF incomplete : 0.784742E-06 -0.452179E-06 -0.826819E-06 + Pulay + GGA : -0.435631E-01 0.250030E-01 -0.145647E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.243499E-02 -0.144946E-02 -0.592561E-01 + atom # 73 + Hellmann-Feynman : 0.133558E+00 -0.771422E-01 0.129557E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720700E-05 -0.381994E-05 -0.129003E-04 + Hartree pot. SCF incomplete : 0.229674E-06 -0.173538E-06 0.109732E-05 + Pulay + GGA : -0.132627E+00 0.765973E-01 -0.110428E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.938536E-03 -0.548882E-03 0.190107E-02 + atom # 74 + Hellmann-Feynman : 0.458522E-01 -0.463528E-01 -0.184194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103274E-04 -0.210891E-04 -0.145310E-02 + Hartree pot. SCF incomplete : 0.405417E-06 -0.434950E-06 -0.145987E-05 + Pulay + GGA : -0.428936E-01 0.440090E-01 0.154138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.296927E-02 -0.236524E-02 -0.315106E-01 + atom # 75 + Hellmann-Feynman : -0.133090E-01 0.767031E-02 -0.686044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181602E-04 -0.103174E-04 -0.235244E-03 + Hartree pot. SCF incomplete : 0.335979E-06 -0.441525E-06 0.445621E-06 + Pulay + GGA : 0.135640E-01 -0.784702E-02 0.664642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.273536E-03 -0.187470E-03 -0.216363E-01 + atom # 76 + Hellmann-Feynman : 0.318342E-01 -0.184210E-01 0.544659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281828E-06 0.318021E-06 0.754915E-04 + Hartree pot. SCF incomplete : 0.367771E-08 -0.827979E-06 -0.859243E-06 + Pulay + GGA : -0.318155E-01 0.184115E-01 -0.544723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.184232E-04 -0.100716E-04 0.106975E-04 + atom # 77 + Hellmann-Feynman : -0.130677E-01 -0.919386E-02 0.456463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937471E-06 0.115894E-04 0.139632E-03 + Hartree pot. SCF incomplete : -0.848995E-06 -0.993818E-06 0.296513E-06 + Pulay + GGA : 0.133947E-01 0.925120E-02 -0.451058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.325265E-03 0.679391E-04 0.554463E-02 + atom # 78 + Hellmann-Feynman : -0.522461E-01 0.301778E-01 -0.514370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498533E-05 0.273081E-05 -0.861444E-04 + Hartree pot. SCF incomplete : -0.259262E-06 -0.473054E-06 -0.248702E-06 + Pulay + GGA : 0.521528E-01 -0.301237E-01 0.513402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.984792E-04 0.564008E-04 -0.105450E-02 + atom # 79 + Hellmann-Feynman : 0.162195E+00 -0.936137E-01 0.645022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275551E-04 -0.140935E-04 0.202031E-03 + Hartree pot. SCF incomplete : 0.125705E-06 -0.126098E-05 0.345644E-05 + Pulay + GGA : -0.160039E+00 0.923981E-01 -0.642656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.218328E-02 -0.123093E-02 0.257147E-02 + atom # 80 + Hellmann-Feynman : -0.144474E-01 0.692935E-01 -0.509794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149322E-05 0.235501E-04 -0.181436E-03 + Hartree pot. SCF incomplete : -0.475581E-06 -0.152106E-05 -0.901758E-06 + Pulay + GGA : 0.146093E-01 -0.686233E-01 0.504478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.162914E-03 0.692217E-03 -0.549893E-02 + atom # 81 + Hellmann-Feynman : -0.912495E-01 0.527017E-01 0.373246E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663150E-05 0.343129E-05 -0.177870E-03 + Hartree pot. SCF incomplete : 0.383634E-06 -0.117086E-05 0.617882E-06 + Pulay + GGA : 0.909957E-01 -0.525434E-01 -0.390219E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.260055E-03 0.160522E-03 -0.187454E-02 + atom # 82 + Hellmann-Feynman : -0.373598E+01 0.215600E+01 -0.630367E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233192E-01 -0.134275E-01 0.278149E-01 + Hartree pot. SCF incomplete : -0.499743E-06 0.170843E-06 -0.342966E-06 + Pulay + GGA : 0.393146E+01 -0.226889E+01 0.595420E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.218799E+00 -0.126315E+00 -0.321655E+00 + atom # 83 + Hellmann-Feynman : 0.249397E+00 -0.223920E+00 0.229082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317857E-03 0.106155E-03 0.196097E-02 + Hartree pot. SCF incomplete : 0.205900E-07 -0.116408E-05 0.100136E-05 + Pulay + GGA : -0.239432E+00 0.214392E+00 -0.256319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.102828E-01 -0.942342E-02 -0.252749E-01 + atom # 84 + Hellmann-Feynman : -0.618746E+00 0.357077E+00 -0.132758E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164614E-02 -0.939468E-03 -0.330353E-02 + Hartree pot. SCF incomplete : -0.180240E-06 0.116705E-05 0.310705E-07 + Pulay + GGA : 0.640252E+00 -0.369477E+00 0.131560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.231522E-01 -0.133391E-01 -0.152886E-01 + atom # 85 + Hellmann-Feynman : 0.120163E+00 0.695215E-01 0.192365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230669E-03 -0.151949E-03 0.490780E-02 + Hartree pot. SCF incomplete : 0.676764E-06 0.579551E-06 -0.212597E-05 + Pulay + GGA : -0.114587E+00 -0.663062E-01 -0.193511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.534570E-02 0.306394E-02 -0.655598E-02 + atom # 86 + Hellmann-Feynman : 0.133254E+00 -0.202548E-01 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500121E-03 -0.139294E-03 -0.140247E-02 + Hartree pot. SCF incomplete : 0.985856E-06 0.263196E-06 -0.967733E-06 + Pulay + GGA : -0.127829E+00 0.198287E-01 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.492562E-02 -0.565129E-03 -0.621556E-01 + atom # 87 + Hellmann-Feynman : -0.493985E-01 -0.285221E-01 0.326206E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170952E-04 0.102066E-04 0.272396E-04 + Hartree pot. SCF incomplete : -0.356784E-06 0.263387E-06 0.131469E-05 + Pulay + GGA : 0.497084E-01 0.286935E-01 -0.578741E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.326577E-03 0.181854E-03 0.271187E-02 + atom # 88 + Hellmann-Feynman : 0.630777E-01 -0.165150E-01 -0.184229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232853E-04 0.141604E-05 -0.145320E-02 + Hartree pot. SCF incomplete : 0.464764E-06 -0.339355E-06 -0.169108E-05 + Pulay + GGA : -0.596053E-01 0.150622E-01 0.154172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.349617E-02 -0.145165E-02 -0.315117E-01 + atom # 89 + Hellmann-Feynman : 0.547628E-01 -0.323791E-01 -0.686170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233456E-04 0.174554E-04 -0.235758E-03 + Hartree pot. SCF incomplete : 0.228974E-06 0.296671E-06 -0.531226E-08 + Pulay + GGA : -0.533341E-01 0.314397E-01 0.665836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.145225E-02 -0.921693E-03 -0.205698E-01 + atom # 90 + Hellmann-Feynman : -0.124920E+00 -0.721463E-01 0.523983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109855E-04 0.634317E-05 0.785624E-04 + Hartree pot. SCF incomplete : -0.457351E-06 0.698276E-06 -0.109277E-05 + Pulay + GGA : 0.123814E+00 0.715082E-01 -0.522930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.109476E-02 -0.631116E-03 0.113079E-02 + atom # 91 + Hellmann-Feynman : 0.144791E-02 0.159188E-01 0.456450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102130E-04 -0.484484E-05 0.139389E-03 + Hartree pot. SCF incomplete : 0.101115E-06 -0.260105E-06 0.157884E-06 + Pulay + GGA : -0.133376E-02 -0.162279E-01 -0.451046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.104040E-03 -0.314251E-03 0.554321E-02 + atom # 92 + Hellmann-Feynman : -0.232045E-01 -0.884704E-01 -0.486090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102532E-04 0.190213E-04 -0.784192E-04 + Hartree pot. SCF incomplete : -0.383967E-06 0.722518E-06 -0.865489E-06 + Pulay + GGA : 0.227169E-01 0.877180E-01 0.485070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.498238E-03 -0.732581E-03 -0.109922E-02 + atom # 93 + Hellmann-Feynman : 0.146227E-01 0.842063E-02 0.827296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841259E-05 0.425523E-05 0.165769E-03 + Hartree pot. SCF incomplete : 0.547031E-06 0.277360E-06 0.339350E-05 + Pulay + GGA : -0.128917E-01 -0.739563E-02 -0.823423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.174000E-02 0.102953E-02 0.404191E-02 + atom # 94 + Hellmann-Feynman : -0.672222E-01 -0.221383E-01 -0.509802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196647E-04 -0.135090E-04 -0.181743E-03 + Hartree pot. SCF incomplete : 0.254546E-06 -0.190586E-06 -0.689997E-06 + Pulay + GGA : 0.667243E-01 0.216667E-01 0.504485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.517309E-03 -0.485269E-03 -0.549926E-02 + atom # 95 + Hellmann-Feynman : 0.691089E-03 -0.387011E-01 0.132248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154985E-04 0.234812E-04 -0.179754E-03 + Hartree pot. SCF incomplete : 0.368813E-06 0.110600E-05 0.864829E-06 + Pulay + GGA : -0.476017E-03 0.383291E-01 -0.132717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.230940E-03 -0.347399E-03 -0.647961E-03 + atom # 96 + Hellmann-Feynman : -0.986577E+00 -0.569162E+00 -0.136585E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359294E-02 -0.204445E-02 0.274724E-02 + Hartree pot. SCF incomplete : -0.113172E-05 -0.614716E-06 -0.970731E-06 + Pulay + GGA : 0.961357E+00 0.554520E+00 0.137618E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : -0.288133E-01 -0.166871E-01 0.106049E+00 + atom # 97 + Hellmann-Feynman : 0.318698E+00 -0.104028E+00 0.229228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765301E-04 -0.325510E-03 0.194985E-02 + Hartree pot. SCF incomplete : 0.750324E-06 0.316026E-06 0.153776E-05 + Pulay + GGA : -0.305436E+00 0.100229E+00 -0.256434E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.133388E-01 -0.412447E-02 -0.252548E-01 + atom # 98 + Hellmann-Feynman : -0.212036E+00 -0.330944E-01 -0.198199E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150468E-02 -0.189879E-02 -0.730271E-02 + Hartree pot. SCF incomplete : -0.528586E-07 0.660627E-06 -0.255768E-06 + Pulay + GGA : 0.204918E+00 0.359764E-01 0.203677E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.862230E-02 0.983933E-03 0.474771E-01 + atom # 99 + Hellmann-Feynman : 0.876163E-01 0.692007E-01 0.200287E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209543E-03 -0.200227E-03 0.490326E-02 + Hartree pot. SCF incomplete : 0.199514E-06 0.547877E-06 -0.254865E-05 + Pulay + GGA : -0.843175E-01 -0.657101E-01 -0.201224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.308946E-02 0.329097E-02 -0.446456E-02 + atom # 100 + Hellmann-Feynman : 0.490162E-01 0.125696E+00 0.144576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335241E-03 -0.424382E-03 -0.140240E-02 + Hartree pot. SCF incomplete : 0.525906E-06 0.752488E-06 -0.709826E-06 + Pulay + GGA : -0.466721E-01 -0.120784E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.200942E-02 0.448916E-02 -0.621571E-01 + atom # 101 + Hellmann-Feynman : 0.924536E-01 -0.531926E-01 -0.280063E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144217E-04 0.203744E-04 0.301753E-04 + Hartree pot. SCF incomplete : 0.736617E-06 -0.274678E-05 -0.884955E-06 + Pulay + GGA : -0.923499E-01 0.531139E-01 0.306483E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.899815E-04 -0.610354E-04 0.267121E-02 + atom # 102 + Hellmann-Feynman : 0.172227E-01 0.628690E-01 -0.184222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129746E-04 0.193282E-04 -0.145317E-02 + Hartree pot. SCF incomplete : 0.271303E-07 0.920379E-06 -0.159063E-05 + Pulay + GGA : -0.167086E-01 -0.591999E-01 0.154166E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.527135E-03 0.368940E-02 -0.315110E-01 + atom # 103 + Hellmann-Feynman : -0.623392E-03 0.635932E-01 -0.686179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265277E-04 0.118267E-04 -0.235835E-03 + Hartree pot. SCF incomplete : -0.102229E-06 0.334254E-06 -0.165629E-06 + Pulay + GGA : 0.550066E-03 -0.619306E-01 0.665844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : -0.469005E-04 0.167473E-02 -0.205707E-01 + atom # 104 + Hellmann-Feynman : 0.612151E-01 -0.896065E-01 0.508725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.862467E-05 0.562266E-05 0.766058E-04 + Hartree pot. SCF incomplete : 0.926311E-07 -0.176183E-05 -0.207728E-05 + Pulay + GGA : -0.611025E-01 0.892781E-01 -0.507484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.104012E-03 -0.324494E-03 0.131585E-02 + atom # 105 + Hellmann-Feynman : 0.145205E-01 -0.671502E-02 0.456456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935866E-05 -0.645089E-05 0.139424E-03 + Hartree pot. SCF incomplete : -0.145787E-06 0.171946E-05 0.772529E-10 + Pulay + GGA : -0.147318E-01 0.696839E-02 -0.451050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.220861E-03 0.248634E-03 0.554509E-02 + atom # 106 + Hellmann-Feynman : -0.882347E-01 0.241439E-01 -0.486065E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113946E-04 -0.188365E-04 -0.783894E-04 + Hartree pot. SCF incomplete : -0.157764E-06 -0.785709E-06 -0.878075E-06 + Pulay + GGA : 0.873395E-01 -0.241898E-01 0.485045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.883932E-03 -0.654935E-04 -0.109873E-02 + atom # 107 + Hellmann-Feynman : -0.780608E-01 0.514703E-01 0.793844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773181E-06 0.305424E-04 0.216320E-03 + Hartree pot. SCF incomplete : -0.915528E-06 0.309015E-06 0.311929E-05 + Pulay + GGA : 0.775552E-01 -0.474720E-01 -0.791886E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.505715E-03 0.402913E-02 0.217796E-02 + atom # 108 + Hellmann-Feynman : -0.527760E-01 -0.471273E-01 -0.509795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213375E-04 -0.108470E-04 -0.181601E-03 + Hartree pot. SCF incomplete : -0.198994E-06 0.178564E-05 -0.119714E-05 + Pulay + GGA : 0.521179E-01 0.469336E-01 0.504479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.679614E-03 -0.202744E-03 -0.549876E-02 + atom # 109 + Hellmann-Feynman : -0.331731E-01 0.199522E-01 0.132249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289776E-04 0.581687E-06 -0.179790E-03 + Hartree pot. SCF incomplete : 0.151077E-06 -0.561737E-06 0.270464E-06 + Pulay + GGA : 0.329500E-01 -0.195634E-01 -0.132715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.193982E-03 0.388825E-03 -0.646197E-03 + atom # 110 + Hellmann-Feynman : -0.171150E+00 -0.289468E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306589E-02 -0.314980E-02 0.361944E-02 + Hartree pot. SCF incomplete : -0.553089E-07 -0.147466E-05 -0.787555E-06 + Pulay + GGA : 0.186157E+00 0.323796E+00 0.147948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.119410E-01 0.311771E-01 0.597418E-01 + atom # 111 + Hellmann-Feynman : 0.692914E-01 0.327706E+00 0.229328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241888E-03 0.227275E-03 0.195456E-02 + Hartree pot. SCF incomplete : 0.311134E-06 0.148507E-05 0.119905E-05 + Pulay + GGA : -0.659932E-01 -0.314270E+00 -0.256517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.305659E-02 0.136649E-01 -0.252339E-01 + atom # 112 + Hellmann-Feynman : -0.134765E+00 -0.167192E+00 -0.198185E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240541E-02 -0.353645E-03 -0.733124E-02 + Hartree pot. SCF incomplete : -0.476932E-06 -0.742033E-06 0.381733E-06 + Pulay + GGA : 0.133694E+00 0.159623E+00 0.203661E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.347631E-02 -0.792377E-02 0.474284E-01 + atom # 113 + Hellmann-Feynman : -0.924616E-05 0.171947E+00 0.186547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145627E-07 -0.327706E-03 0.535516E-02 + Hartree pot. SCF incomplete : -0.155683E-06 0.455927E-06 -0.267399E-05 + Pulay + GGA : 0.867618E-05 -0.165564E+00 -0.187684E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.711101E-06 0.605576E-02 -0.601486E-02 + atom # 114 + Hellmann-Feynman : 0.618737E-01 0.144556E+00 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254457E-04 -0.604725E-03 -0.171168E-02 + Hartree pot. SCF incomplete : 0.246237E-06 0.101277E-05 -0.991748E-06 + Pulay + GGA : -0.592272E-01 -0.139518E+00 -0.145004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.262128E-02 0.443509E-02 -0.651311E-01 + atom # 115 + Hellmann-Feynman : 0.408352E-05 0.540459E-01 -0.589890E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346274E-08 -0.116826E-04 0.354413E-04 + Hartree pot. SCF incomplete : -0.312086E-06 0.904067E-06 0.162458E-05 + Pulay + GGA : -0.340566E-05 -0.535037E-01 0.611773E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.362308E-06 0.531424E-03 0.222535E-02 + atom # 116 + Hellmann-Feynman : -0.897035E-05 0.856709E-01 -0.243133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159385E-08 0.890129E-05 -0.145327E-02 + Hartree pot. SCF incomplete : 0.254825E-06 0.673385E-06 -0.182714E-05 + Pulay + GGA : 0.824732E-05 -0.831904E-01 0.211770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.466612E-06 0.249009E-02 -0.328179E-01 + atom # 117 + Hellmann-Feynman : 0.621695E-02 0.701379E-01 -0.724689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594238E-05 -0.821650E-05 -0.218965E-03 + Hartree pot. SCF incomplete : -0.150514E-06 0.641279E-06 0.105062E-05 + Pulay + GGA : -0.795268E-02 -0.690180E-01 0.702417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.172994E-02 0.111232E-02 -0.224896E-01 + atom # 118 + Hellmann-Feynman : -0.203077E-05 0.962262E-01 0.576179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.729054E-09 -0.118694E-04 0.552821E-04 + Hartree pot. SCF incomplete : -0.532045E-06 0.935290E-06 0.175325E-05 + Pulay + GGA : 0.283521E-05 -0.963746E-01 -0.574194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.271669E-06 -0.159303E-03 0.204222E-02 + atom # 119 + Hellmann-Feynman : 0.976065E-06 -0.285298E-01 0.434977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123184E-08 -0.108242E-04 0.142564E-03 + Hartree pot. SCF incomplete : 0.237379E-07 0.706774E-06 -0.184832E-06 + Pulay + GGA : -0.643236E-06 0.287518E-01 -0.429093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.355335E-06 0.211853E-03 0.602636E-02 + atom # 120 + Hellmann-Feynman : 0.468906E-01 0.734552E-01 -0.464384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438511E-05 -0.714748E-05 -0.758566E-04 + Hartree pot. SCF incomplete : -0.101515E-05 -0.527503E-07 0.125882E-05 + Pulay + GGA : -0.466482E-01 -0.732957E-01 0.463707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.237005E-03 0.152325E-03 -0.751810E-03 + atom # 121 + Hellmann-Feynman : 0.564217E-05 -0.535214E-01 0.712219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198223E-09 -0.204940E-04 0.212718E-03 + Hartree pot. SCF incomplete : -0.461656E-06 -0.432990E-06 0.204443E-05 + Pulay + GGA : -0.527782E-05 0.545023E-01 -0.707110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.974985E-07 0.959942E-03 0.532356E-02 + atom # 122 + Hellmann-Feynman : 0.179486E-05 0.282886E-01 -0.487983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841492E-09 0.175461E-05 -0.186907E-03 + Hartree pot. SCF incomplete : -0.313542E-06 0.140628E-05 -0.123255E-05 + Pulay + GGA : -0.205788E-05 -0.284478E-01 0.482747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.575718E-06 -0.155971E-03 -0.542350E-02 + atom # 123 + Hellmann-Feynman : 0.137585E+00 0.120362E+00 0.111528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122481E-04 0.279082E-04 -0.142176E-03 + Hartree pot. SCF incomplete : -0.251658E-06 0.255863E-06 0.212498E-05 + Pulay + GGA : -0.136769E+00 -0.119430E+00 -0.113793E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.828303E-03 0.960118E-03 -0.240571E-02 + atom # 124 + Hellmann-Feynman : -0.159464E-04 0.254009E-01 -0.141407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.368596E-06 -0.337360E-03 0.568396E-02 + Hartree pot. SCF incomplete : 0.346797E-06 0.793030E-06 -0.549843E-06 + Pulay + GGA : 0.596787E-05 -0.183714E-01 0.142055E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.100003E-04 0.669293E-02 0.705116E-01 + atom # 125 + Hellmann-Feynman : -0.201694E-05 0.375780E-02 0.402517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525998E-07 -0.844677E-04 0.193287E-02 + Hartree pot. SCF incomplete : 0.207208E-06 0.282121E-06 0.151272E-05 + Pulay + GGA : -0.186876E-05 0.382164E-02 -0.411535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.373109E-05 0.749525E-02 -0.708326E-02 + atom # 126 + Hellmann-Feynman : -0.151931E-01 -0.634210E-01 -0.214458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758615E-03 -0.119453E-03 -0.672742E-02 + Hartree pot. SCF incomplete : -0.215040E-05 -0.177893E-05 0.240461E-05 + Pulay + GGA : 0.173795E-01 0.704541E-01 0.218460E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.142563E-02 0.691195E-02 0.332933E-01 + atom # 127 + Hellmann-Feynman : -0.437746E-01 -0.251270E-01 0.193746E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224209E-04 -0.318076E-04 0.545783E-02 + Hartree pot. SCF incomplete : -0.334213E-06 0.714646E-07 -0.292437E-05 + Pulay + GGA : 0.430863E-01 0.247258E-01 -0.194455E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : -0.710993E-03 -0.432948E-03 -0.162857E-02 + atom # 128 + Hellmann-Feynman : -0.574524E-05 0.217934E+00 0.141615E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274557E-07 -0.145125E-03 -0.316916E-02 + Hartree pot. SCF incomplete : -0.137475E-06 0.608287E-06 -0.101023E-05 + Pulay + GGA : 0.571798E-05 -0.211354E+00 -0.142320E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.137279E-06 0.643559E-02 -0.737101E-01 + atom # 129 + Hellmann-Feynman : -0.187798E+00 -0.108419E+00 -0.629416E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278685E-05 -0.126252E-05 0.160548E-04 + Hartree pot. SCF incomplete : -0.140969E-05 -0.443293E-06 0.671334E-06 + Pulay + GGA : 0.186678E+00 0.107766E+00 0.662263E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.112428E-02 -0.655358E-03 0.330147E-02 + atom # 130 + Hellmann-Feynman : 0.502621E-01 0.276961E-01 -0.138330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457857E-05 -0.491812E-05 -0.145857E-02 + Hartree pot. SCF incomplete : 0.526039E-07 -0.300249E-07 -0.160574E-05 + Pulay + GGA : -0.478096E-01 -0.268508E-01 0.112536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.245711E-02 0.840265E-03 -0.272539E-01 + atom # 131 + Hellmann-Feynman : 0.974780E-06 -0.765347E-01 -0.770387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104977E-08 0.314258E-04 -0.213066E-03 + Hartree pot. SCF incomplete : -0.460347E-07 -0.840003E-06 -0.676007E-06 + Pulay + GGA : -0.601202E-06 0.749795E-01 0.748368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.326493E-06 -0.152465E-02 -0.222334E-01 + atom # 132 + Hellmann-Feynman : -0.844658E-01 -0.487421E-01 0.538674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117780E-04 0.692622E-05 0.704616E-04 + Hartree pot. SCF incomplete : -0.349431E-06 -0.954770E-06 -0.351546E-06 + Pulay + GGA : 0.837381E-01 0.483243E-01 -0.538970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.716367E-03 -0.411746E-03 -0.226227E-03 + atom # 133 + Hellmann-Feynman : 0.151434E-01 0.149730E-01 0.444060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121653E-04 0.705055E-05 0.153824E-03 + Hartree pot. SCF incomplete : -0.445012E-05 0.469808E-07 0.676647E-06 + Pulay + GGA : -0.147377E-01 -0.148017E-01 -0.438569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.413386E-03 0.178320E-03 0.564503E-02 + atom # 134 + Hellmann-Feynman : 0.276267E-05 -0.157633E+00 -0.451803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.309619E-08 0.208680E-04 -0.736613E-04 + Hartree pot. SCF incomplete : -0.254728E-06 -0.825373E-06 -0.263901E-05 + Pulay + GGA : -0.203856E-05 0.156095E+00 0.452159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.466280E-06 -0.151722E-02 0.279571E-03 + atom # 135 + Hellmann-Feynman : -0.209584E-01 -0.120776E-01 0.685449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.925395E-05 -0.474181E-05 0.232920E-03 + Hartree pot. SCF incomplete : 0.206158E-05 0.425820E-06 -0.460788E-06 + Pulay + GGA : 0.211567E-01 0.122206E-01 -0.675308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.191121E-03 0.138737E-03 0.103731E-01 + atom # 136 + Hellmann-Feynman : -0.546282E-01 0.559013E-01 -0.511485E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249928E-04 -0.768877E-06 -0.177159E-03 + Hartree pot. SCF incomplete : -0.392892E-05 0.204393E-06 -0.197605E-06 + Pulay + GGA : 0.542150E-01 -0.543003E-01 0.506389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.392068E-03 0.160045E-02 -0.527339E-02 + atom # 137 + Hellmann-Feynman : 0.606976E-05 -0.204294E+00 0.169001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.219038E-08 0.221641E-05 -0.152016E-03 + Hartree pot. SCF incomplete : 0.177949E-06 0.435275E-06 -0.735095E-06 + Pulay + GGA : -0.517443E-05 0.204337E+00 -0.167164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.107109E-05 0.459718E-04 0.168404E-02 + atom # 138 + Hellmann-Feynman : 0.304108E-01 0.174486E-01 -0.143264E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248920E-03 0.188623E-03 0.571780E-02 + Hartree pot. SCF incomplete : 0.162035E-06 0.726466E-07 -0.600966E-06 + Pulay + GGA : -0.312159E-01 -0.179087E-01 0.143874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.556042E-03 -0.271448E-03 0.667677E-01 + atom # 139 + Hellmann-Feynman : 0.409247E-01 -0.117356E+00 0.234582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693959E-04 -0.849819E-04 0.191936E-02 + Hartree pot. SCF incomplete : 0.382266E-06 -0.536240E-07 0.164702E-05 + Pulay + GGA : -0.408661E-01 0.117852E+00 -0.236648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.128372E-03 0.411736E-03 -0.144048E-03 + atom # 140 + Hellmann-Feynman : 0.403427E-04 -0.913571E-01 -0.189993E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137942E-06 -0.105681E-03 -0.615219E-02 + Hartree pot. SCF incomplete : -0.246381E-05 -0.204228E-05 0.361354E-05 + Pulay + GGA : -0.259086E-04 0.914680E-01 0.194251E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.121082E-04 0.311201E-05 0.364325E-01 + atom # 141 + Hellmann-Feynman : 0.148772E+00 -0.857132E-01 0.186549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267676E-03 0.135635E-03 0.535509E-02 + Hartree pot. SCF incomplete : 0.510333E-06 -0.426892E-06 -0.319727E-05 + Pulay + GGA : -0.143242E+00 0.825185E-01 -0.187686E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.526275E-02 -0.305946E-02 -0.601281E-02 + atom # 142 + Hellmann-Feynman : 0.188624E+00 -0.108748E+00 0.141614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904440E-04 0.110921E-04 -0.316926E-02 + Hartree pot. SCF incomplete : 0.461979E-06 -0.142047E-06 -0.931216E-06 + Pulay + GGA : -0.182928E+00 0.105457E+00 -0.142319E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.560643E-02 -0.327997E-02 -0.737153E-01 + atom # 143 + Hellmann-Feynman : 0.468212E-01 -0.270338E-01 -0.589950E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104522E-04 0.649437E-05 0.354122E-04 + Hartree pot. SCF incomplete : -0.153914E-06 0.299960E-06 0.324475E-06 + Pulay + GGA : -0.463456E-01 0.267521E-01 0.611842E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.464998E-03 -0.274910E-03 0.222491E-02 + atom # 144 + Hellmann-Feynman : 0.491088E-01 0.297166E-01 -0.138344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189349E-05 0.632910E-05 -0.145860E-02 + Hartree pot. SCF incomplete : 0.736195E-07 -0.473456E-06 -0.164896E-05 + Pulay + GGA : -0.471138E-01 -0.280772E-01 0.112550E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.199320E-02 0.164521E-02 -0.272543E-01 + atom # 145 + Hellmann-Feynman : -0.662789E-01 0.382522E-01 -0.770393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270607E-04 -0.153605E-04 -0.213029E-03 + Hartree pot. SCF incomplete : -0.162429E-06 -0.248879E-06 0.500842E-06 + Pulay + GGA : 0.649575E-01 -0.375184E-01 0.748371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : -0.129453E-02 0.718202E-03 -0.222337E-01 + atom # 146 + Hellmann-Feynman : 0.833518E-01 -0.481316E-01 0.576208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103967E-04 0.599957E-05 0.553588E-04 + Hartree pot. SCF incomplete : -0.689908E-07 0.188611E-06 -0.636446E-06 + Pulay + GGA : -0.834802E-01 0.482077E-01 -0.574223E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.138915E-03 0.822240E-04 0.204046E-02 + atom # 147 + Hellmann-Feynman : 0.205408E-01 0.564900E-02 0.444068E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120942E-04 0.711535E-05 0.153783E-03 + Hartree pot. SCF incomplete : 0.830407E-06 -0.230052E-06 0.757031E-07 + Pulay + GGA : -0.201924E-01 -0.538693E-02 -0.438576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.361314E-03 0.268950E-03 0.564577E-02 + atom # 148 + Hellmann-Feynman : -0.136524E+00 0.788356E-01 -0.451811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182730E-04 -0.108426E-04 -0.736161E-04 + Hartree pot. SCF incomplete : -0.430777E-07 0.142750E-05 0.164028E-05 + Pulay + GGA : 0.135192E+00 -0.780681E-01 0.452162E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.131337E-02 0.758157E-03 0.279081E-03 + atom # 149 + Hellmann-Feynman : -0.463747E-01 0.267577E-01 0.712224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187111E-04 0.113240E-04 0.212091E-03 + Hartree pot. SCF incomplete : -0.771297E-06 0.935355E-06 0.197546E-05 + Pulay + GGA : 0.472006E-01 -0.272078E-01 -0.707117E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.806389E-03 -0.437877E-03 0.532091E-02 + atom # 150 + Hellmann-Feynman : 0.211094E-01 -0.752313E-01 -0.511500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120221E-04 0.215286E-04 -0.177013E-03 + Hartree pot. SCF incomplete : 0.954460E-06 -0.361097E-06 -0.110180E-05 + Pulay + GGA : -0.199313E-01 0.740713E-01 0.506402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.119105E-02 -0.113882E-02 -0.527600E-02 + atom # 151 + Hellmann-Feynman : -0.176904E+00 0.102176E+00 0.168976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249507E-05 -0.190443E-05 -0.152139E-03 + Hartree pot. SCF incomplete : 0.255072E-06 0.164436E-05 0.197527E-05 + Pulay + GGA : 0.176933E+00 -0.102183E+00 -0.167144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.320137E-04 -0.739194E-05 0.168269E-02 + atom # 152 + Hellmann-Feynman : 0.222148E-01 -0.129267E-01 -0.141405E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337434E-03 0.240480E-03 0.568264E-02 + Hartree pot. SCF incomplete : 0.655903E-06 0.177588E-06 -0.358800E-06 + Pulay + GGA : -0.161472E-01 0.942204E-02 0.142053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.573080E-02 -0.326402E-02 0.705152E-01 + atom # 153 + Hellmann-Feynman : -0.811286E-01 0.940471E-01 0.234579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398144E-04 0.104890E-03 0.191963E-02 + Hartree pot. SCF incomplete : -0.310001E-07 -0.101481E-05 0.493000E-06 + Pulay + GGA : 0.815541E-01 -0.941816E-01 -0.236642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.385679E-03 -0.306476E-04 -0.143078E-03 + atom # 154 + Hellmann-Feynman : -0.789162E-01 0.454137E-01 -0.189990E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109836E-03 0.804435E-04 -0.615320E-02 + Hartree pot. SCF incomplete : -0.249713E-05 -0.141233E-05 0.266972E-05 + Pulay + GGA : 0.790289E-01 -0.454661E-01 0.194249E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.405028E-06 0.266665E-04 0.364300E-01 + atom # 155 + Hellmann-Feynman : 0.103634E+00 0.415132E-01 0.200285E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261832E-03 -0.109624E-03 0.490341E-02 + Hartree pot. SCF incomplete : 0.833618E-06 -0.287868E-06 -0.243190E-05 + Pulay + GGA : -0.989582E-01 -0.404068E-01 -0.201221E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.441450E-02 0.996480E-03 -0.446563E-02 + atom # 156 + Hellmann-Feynman : 0.156061E+00 -0.185544E-01 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501321E-03 0.218923E-03 -0.171199E-02 + Hartree pot. SCF incomplete : 0.141752E-05 -0.509186E-06 -0.915640E-06 + Pulay + GGA : -0.150377E+00 0.183266E-01 -0.145004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.518388E-02 -0.941284E-05 -0.651317E-01 + atom # 157 + Hellmann-Feynman : 0.154455E-03 0.106675E+00 -0.279982E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101362E-04 -0.220750E-04 0.301719E-04 + Hartree pot. SCF incomplete : -0.282255E-06 -0.457718E-06 0.927447E-06 + Pulay + GGA : -0.168196E-03 -0.106552E+00 0.306400E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.388696E-05 0.100332E-03 0.267285E-02 + atom # 158 + Hellmann-Feynman : 0.741865E-01 -0.428163E-01 -0.243137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775486E-05 -0.454922E-05 -0.145321E-02 + Hartree pot. SCF incomplete : 0.543604E-06 0.913680E-07 -0.155425E-05 + Pulay + GGA : -0.720010E-01 0.415119E-01 0.211774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.219382E-02 -0.130890E-02 -0.328174E-01 + atom # 159 + Hellmann-Feynman : 0.638743E-01 -0.297215E-01 -0.724686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.428864E-05 0.969823E-05 -0.218932E-03 + Hartree pot. SCF incomplete : 0.481383E-06 -0.198226E-06 0.815611E-06 + Pulay + GGA : -0.637462E-01 0.276139E-01 0.702415E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.124324E-03 -0.209808E-02 -0.224888E-01 + atom # 160 + Hellmann-Feynman : -0.469948E-01 0.978233E-01 0.508726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.439840E-06 -0.101657E-04 0.768588E-04 + Hartree pot. SCF incomplete : -0.180865E-06 -0.102108E-05 -0.517010E-06 + Pulay + GGA : 0.467640E-01 -0.975568E-01 -0.507487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.230558E-03 0.255336E-03 0.131532E-02 + atom # 161 + Hellmann-Feynman : -0.246948E-01 0.142567E-01 0.434981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940998E-05 0.556744E-05 0.142672E-03 + Hartree pot. SCF incomplete : -0.308950E-06 -0.842167E-06 0.257361E-06 + Pulay + GGA : 0.248901E-01 -0.143681E-01 -0.429096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.185564E-03 -0.106692E-03 0.602751E-02 + atom # 162 + Hellmann-Feynman : 0.870511E-01 0.389584E-02 -0.464385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.821533E-05 -0.372083E-06 -0.758434E-04 + Hartree pot. SCF incomplete : -0.147006E-05 -0.144244E-05 0.121731E-05 + Pulay + GGA : -0.867908E-01 -0.376606E-02 0.463709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.250626E-03 0.127966E-03 -0.750671E-03 + atom # 163 + Hellmann-Feynman : 0.560098E-02 -0.933585E-01 0.793812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258381E-04 -0.142306E-04 0.215997E-03 + Hartree pot. SCF incomplete : -0.223451E-06 -0.921001E-06 0.417875E-05 + Pulay + GGA : -0.241067E-02 0.909630E-01 -0.791857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.321593E-02 -0.241062E-02 0.217473E-02 + atom # 164 + Hellmann-Feynman : 0.245286E-01 -0.141443E-01 -0.487992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177100E-05 -0.131421E-05 -0.186967E-03 + Hartree pot. SCF incomplete : 0.177811E-06 -0.119014E-05 -0.481727E-06 + Pulay + GGA : -0.246647E-01 0.142257E-01 0.482757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.134098E-03 0.788188E-04 -0.542280E-02 + atom # 165 + Hellmann-Feynman : 0.173042E+00 0.589771E-01 0.111509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306388E-04 -0.420597E-05 -0.142166E-03 + Hartree pot. SCF incomplete : -0.137081E-05 -0.211275E-05 0.167403E-05 + Pulay + GGA : -0.171833E+00 -0.587188E-01 -0.113775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.123805E-02 0.252036E-03 -0.240700E-02 + atom # 166 + Hellmann-Feynman : -0.335670E+00 -0.389045E-02 -0.147389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.425617E-02 -0.105995E-02 0.356042E-02 + Hartree pot. SCF incomplete : -0.114724E-05 0.298989E-06 -0.131034E-05 + Pulay + GGA : 0.372661E+00 -0.192981E-03 0.147952E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.327334E-01 -0.514308E-02 0.598685E-01 + atom # 167 + Hellmann-Feynman : 0.328072E-02 -0.194330E-02 0.402561E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.747271E-04 0.452126E-04 0.192958E-02 + Hartree pot. SCF incomplete : -0.517403E-06 -0.228930E-06 0.137148E-05 + Pulay + GGA : 0.325424E-02 -0.179091E-02 -0.411589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.645971E-02 -0.368923E-02 -0.709724E-02 + atom # 168 + Hellmann-Feynman : -0.622999E-01 0.182684E-01 -0.214469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512568E-03 -0.553799E-03 -0.671505E-02 + Hartree pot. SCF incomplete : -0.249657E-06 0.421056E-06 0.460928E-06 + Pulay + GGA : 0.694824E-01 -0.199062E-01 0.218474E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.666970E-02 -0.219113E-02 0.333384E-01 + atom # 169 + Hellmann-Feynman : 0.575989E-01 -0.340743E-01 0.191676E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205013E-03 -0.214137E-03 0.520909E-02 + Hartree pot. SCF incomplete : 0.618602E-06 0.249207E-06 -0.260524E-05 + Pulay + GGA : -0.548759E-01 0.339778E-01 -0.192705E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.251857E-02 -0.310428E-03 -0.507993E-02 + atom # 170 + Hellmann-Feynman : 0.138926E+00 0.685725E-02 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.282470E-03 -0.232182E-04 -0.252196E-02 + Hartree pot. SCF incomplete : 0.494205E-06 -0.156562E-06 -0.112655E-05 + Pulay + GGA : -0.134323E+00 -0.643871E-02 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.432110E-02 0.395168E-03 -0.740308E-01 + atom # 171 + Hellmann-Feynman : -0.895389E-02 -0.117136E+00 -0.150800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.483186E-05 0.308746E-05 0.292888E-04 + Hartree pot. SCF incomplete : -0.133907E-05 0.108826E-05 -0.416387E-06 + Pulay + GGA : 0.885060E-02 0.116867E+00 0.152048E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.998013E-04 -0.265782E-03 0.127691E-02 + atom # 172 + Hellmann-Feynman : 0.113590E-01 -0.672758E-02 -0.235294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198480E-04 0.152181E-04 -0.143466E-02 + Hartree pot. SCF incomplete : 0.316097E-06 -0.342745E-07 -0.165101E-05 + Pulay + GGA : -0.111509E-01 0.777085E-02 0.204609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.228190E-03 0.105845E-02 -0.321215E-01 + atom # 173 + Hellmann-Feynman : -0.212803E-01 -0.278736E-01 -0.679649E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365566E-05 -0.849907E-05 -0.219461E-03 + Hartree pot. SCF incomplete : -0.455832E-07 0.757420E-06 -0.506453E-08 + Pulay + GGA : 0.207970E-01 0.268883E-01 0.659888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.479764E-03 -0.993119E-03 -0.199804E-01 + atom # 174 + Hellmann-Feynman : -0.303609E-02 -0.735384E-01 0.423058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.995206E-06 0.835021E-05 0.739875E-04 + Hartree pot. SCF incomplete : -0.723689E-06 0.116105E-05 -0.243224E-05 + Pulay + GGA : 0.294838E-02 0.728862E-01 -0.423216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.894307E-04 -0.642706E-03 -0.869370E-04 + atom # 175 + Hellmann-Feynman : -0.170900E-01 0.181251E-02 0.431792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107746E-04 0.938973E-05 0.125391E-03 + Hartree pot. SCF incomplete : 0.189983E-05 0.194756E-06 0.361385E-06 + Pulay + GGA : 0.168502E-01 -0.109750E-02 -0.426947E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.248671E-03 0.724599E-03 0.497117E-02 + atom # 176 + Hellmann-Feynman : -0.782783E-01 -0.408000E-01 -0.405070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461743E-05 -0.139083E-06 -0.733858E-04 + Hartree pot. SCF incomplete : 0.942536E-06 0.128413E-06 -0.233042E-05 + Pulay + GGA : 0.777907E-01 0.399359E-01 0.404676E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.482047E-03 -0.864110E-03 -0.469456E-03 + atom # 177 + Hellmann-Feynman : -0.515140E-01 -0.361163E-01 0.780261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137895E-04 -0.227726E-04 0.177147E-03 + Hartree pot. SCF incomplete : 0.559938E-06 -0.219722E-06 0.291686E-05 + Pulay + GGA : 0.504438E-01 0.354526E-01 -0.770466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.105581E-02 -0.686669E-03 0.997529E-02 + atom # 178 + Hellmann-Feynman : 0.647301E-01 -0.134126E-01 -0.473098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243460E-05 0.167594E-05 -0.157379E-03 + Hartree pot. SCF incomplete : 0.194955E-05 -0.244251E-06 -0.516876E-06 + Pulay + GGA : -0.638576E-01 0.142358E-01 0.468254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.872092E-03 0.824571E-03 -0.500177E-02 + atom # 179 + Hellmann-Feynman : -0.336659E-01 -0.409125E-01 0.211729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139394E-04 -0.295335E-04 -0.148196E-03 + Hartree pot. SCF incomplete : 0.943925E-06 0.711009E-07 -0.505014E-06 + Pulay + GGA : 0.329638E-01 0.407724E-01 -0.208309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.687234E-03 -0.169582E-03 0.327179E-02 + atom # 180 + Hellmann-Feynman : -0.101663E+00 -0.665330E-01 -0.142348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449155E-04 -0.212456E-02 0.928343E-02 + Hartree pot. SCF incomplete : 0.118630E-06 0.395508E-06 -0.145026E-05 + Pulay + GGA : 0.984235E-01 0.693603E-01 0.142964E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.328379E-02 0.703150E-03 0.709141E-01 + atom # 181 + Hellmann-Feynman : -0.151379E+00 0.205280E-01 0.322563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.733144E-04 0.166554E-04 0.171314E-02 + Hartree pot. SCF incomplete : -0.451714E-06 0.185048E-06 0.108334E-05 + Pulay + GGA : 0.149057E+00 -0.192449E-01 -0.319067E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.224875E-02 0.129988E-02 0.520994E-02 + atom # 182 + Hellmann-Feynman : 0.149306E-01 -0.736769E-02 -0.192302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129363E-03 -0.722160E-03 -0.636688E-02 + Hartree pot. SCF incomplete : -0.131730E-06 0.993950E-06 0.864393E-06 + Pulay + GGA : -0.157382E-01 0.838271E-02 0.196885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.937096E-03 0.293863E-03 0.394627E-01 + atom # 183 + Hellmann-Feynman : -0.838224E-03 0.671283E-01 0.191678E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271792E-03 -0.985848E-04 0.520894E-02 + Hartree pot. SCF incomplete : 0.187862E-06 0.179964E-06 -0.250657E-05 + Pulay + GGA : 0.211947E-02 -0.647259E-01 -0.192707E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.100964E-02 0.230401E-02 -0.508024E-02 + atom # 184 + Hellmann-Feynman : 0.480574E-01 0.278596E-01 0.145225E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331327E-03 -0.231928E-03 -0.192186E-02 + Hartree pot. SCF incomplete : 0.518011E-06 0.304440E-06 -0.886988E-06 + Pulay + GGA : -0.458962E-01 -0.266101E-01 -0.145822E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.183041E-02 0.101784E-02 -0.616526E-01 + atom # 185 + Hellmann-Feynman : -0.105919E+00 0.508133E-01 -0.150818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457174E-05 0.338297E-05 0.294013E-04 + Hartree pot. SCF incomplete : -0.176101E-06 -0.177549E-05 -0.545227E-06 + Pulay + GGA : 0.105639E+00 -0.507769E-01 0.152066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.275242E-03 0.380617E-04 0.127710E-02 + atom # 186 + Hellmann-Feynman : -0.304271E-02 -0.177422E-02 -0.146250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158037E-04 0.903204E-05 -0.144345E-02 + Hartree pot. SCF incomplete : 0.700087E-06 0.529276E-06 -0.179791E-05 + Pulay + GGA : 0.334546E-02 0.190615E-02 0.120245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.319259E-03 0.141499E-03 -0.274496E-01 + atom # 187 + Hellmann-Feynman : -0.420256E-01 -0.242817E-01 -0.662025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166476E-04 -0.941289E-05 -0.237940E-03 + Hartree pot. SCF incomplete : 0.360767E-06 0.153372E-06 -0.686398E-06 + Pulay + GGA : 0.408352E-01 0.235651E-01 0.640817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.120674E-02 -0.725848E-03 -0.214464E-01 + atom # 188 + Hellmann-Feynman : -0.651748E-01 0.341165E-01 0.423059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.664931E-05 -0.495221E-05 0.740913E-04 + Hartree pot. SCF incomplete : -0.758656E-07 -0.107022E-05 -0.174320E-05 + Pulay + GGA : 0.645661E-01 -0.338644E-01 -0.423219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.602083E-03 0.246026E-03 -0.867838E-04 + atom # 189 + Hellmann-Feynman : -0.546689E-01 -0.315793E-01 0.474376E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140820E-04 -0.812992E-05 0.140442E-03 + Hartree pot. SCF incomplete : -0.196766E-06 0.169151E-05 -0.253735E-06 + Pulay + GGA : 0.548891E-01 0.317036E-01 -0.468951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.205923E-03 0.117836E-03 0.556494E-02 + atom # 190 + Hellmann-Feynman : 0.139452E-01 0.804417E-02 -0.385423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136517E-04 -0.808015E-05 -0.720199E-04 + Hartree pot. SCF incomplete : 0.381126E-06 -0.408010E-06 -0.744713E-06 + Pulay + GGA : -0.142055E-01 -0.819426E-02 0.384454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.273537E-03 -0.158578E-03 -0.104169E-02 + atom # 191 + Hellmann-Feynman : -0.570235E-01 -0.265203E-01 0.780282E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128325E-04 0.235890E-04 0.177608E-03 + Hartree pot. SCF incomplete : 0.185455E-06 -0.297084E-05 0.899722E-06 + Pulay + GGA : 0.558889E-01 0.259718E-01 -0.770479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.114723E-02 -0.527869E-03 0.998163E-02 + atom # 192 + Hellmann-Feynman : 0.165847E-01 0.955368E-02 -0.488269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174641E-04 0.958064E-05 -0.153276E-03 + Hartree pot. SCF incomplete : -0.190960E-07 0.185206E-05 -0.138855E-05 + Pulay + GGA : -0.163588E-01 -0.942491E-02 0.482290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.243424E-03 0.140206E-03 -0.613399E-02 + atom # 193 + Hellmann-Feynman : -0.298329E-01 -0.172120E-01 0.109071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212977E-04 -0.130779E-04 -0.178738E-03 + Hartree pot. SCF incomplete : 0.139262E-06 -0.463943E-06 0.607579E-06 + Pulay + GGA : 0.282695E-01 0.163213E-01 -0.107510E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.158449E-02 -0.904235E-03 0.138286E-02 + atom # 194 + Hellmann-Feynman : -0.108392E+00 -0.550549E-01 -0.142349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188996E-02 0.110014E-02 0.927763E-02 + Hartree pot. SCF incomplete : 0.456322E-06 0.371456E-06 -0.154879E-05 + Pulay + GGA : 0.109254E+00 0.508399E-01 0.142966E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.102690E-02 -0.311443E-02 0.709278E-01 + atom # 195 + Hellmann-Feynman : -0.920851E-01 -0.531791E-01 0.277072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299923E-03 0.171997E-03 0.160310E-02 + Hartree pot. SCF incomplete : 0.190481E-05 0.681682E-07 0.134998E-05 + Pulay + GGA : 0.888785E-01 0.513740E-01 -0.274084E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.290479E-02 -0.163305E-02 0.459217E-02 + atom # 196 + Hellmann-Feynman : -0.304853E-01 -0.177285E-01 -0.184940E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118437E-02 -0.665054E-03 -0.721042E-02 + Hartree pot. SCF incomplete : -0.448687E-06 -0.158158E-05 0.536287E-06 + Pulay + GGA : 0.282336E-01 0.164218E-01 0.189766E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.343645E-02 -0.197330E-02 0.410499E-01 + atom # 197 + Hellmann-Feynman : -0.286662E-01 0.255488E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220839E-03 -0.980361E-04 0.523867E-02 + Hartree pot. SCF incomplete : -0.169716E-06 0.126936E-07 -0.250823E-05 + Pulay + GGA : 0.281449E-01 -0.244960E-01 -0.196146E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.742286E-03 0.954766E-03 -0.174643E-02 + atom # 198 + Hellmann-Feynman : 0.752917E-01 0.116996E+00 0.142036E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125973E-03 -0.294221E-03 -0.252173E-02 + Hartree pot. SCF incomplete : 0.174647E-06 0.260737E-06 -0.118215E-05 + Pulay + GGA : -0.726302E-01 -0.113220E+00 -0.142751E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.253572E-02 0.348188E-02 -0.740337E-01 + atom # 199 + Hellmann-Feynman : -0.921796E-01 -0.371001E-01 -0.756279E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.668563E-05 0.476421E-05 0.260578E-04 + Hartree pot. SCF incomplete : 0.896864E-06 0.647414E-06 0.255145E-06 + Pulay + GGA : 0.913562E-01 0.370585E-01 0.789033E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.815799E-03 -0.361763E-04 0.330173E-02 + atom # 200 + Hellmann-Feynman : -0.151234E-03 0.132287E-01 -0.235258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231202E-04 0.941515E-05 -0.143472E-02 + Hartree pot. SCF incomplete : 0.272316E-07 0.859651E-06 -0.113665E-05 + Pulay + GGA : 0.119549E-02 -0.136337E-01 0.204573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.106741E-02 -0.394700E-03 -0.321217E-01 + atom # 201 + Hellmann-Feynman : -0.347554E-01 -0.453163E-02 -0.679629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.567451E-05 0.765710E-05 -0.219545E-03 + Hartree pot. SCF incomplete : 0.115791E-06 0.320357E-06 0.108212E-05 + Pulay + GGA : 0.336868E-01 0.456010E-02 0.659867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.107408E-02 0.364555E-04 -0.199807E-01 + atom # 202 + Hellmann-Feynman : -0.746396E-01 0.544806E-02 0.546348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102873E-04 0.123711E-04 0.527040E-04 + Hartree pot. SCF incomplete : 0.489829E-06 0.566395E-06 0.127697E-05 + Pulay + GGA : 0.741437E-01 -0.463613E-02 -0.544846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.485141E-03 0.824868E-03 0.155671E-02 + atom # 203 + Hellmann-Feynman : -0.696955E-02 -0.157028E-01 0.431773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262784E-05 -0.139793E-04 0.124952E-03 + Hartree pot. SCF incomplete : 0.788939E-06 -0.768348E-08 0.895589E-06 + Pulay + GGA : 0.746795E-02 0.151401E-01 -0.426927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.501815E-03 -0.576750E-03 0.497174E-02 + atom # 204 + Hellmann-Feynman : -0.744879E-01 -0.473512E-01 -0.405061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228593E-05 0.362709E-05 -0.732616E-04 + Hartree pot. SCF incomplete : 0.234678E-06 0.437364E-07 0.114938E-05 + Pulay + GGA : 0.734954E-01 0.473625E-01 0.404663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.989952E-03 0.150175E-04 -0.470184E-03 + atom # 205 + Hellmann-Feynman : -0.846596E-01 -0.109747E+00 0.614762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214246E-04 0.102592E-04 0.174674E-03 + Hartree pot. SCF incomplete : 0.334541E-06 -0.159039E-05 0.185651E-05 + Pulay + GGA : 0.831578E-01 0.107956E+00 -0.605336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.148005E-02 -0.178220E-02 0.960305E-02 + atom # 206 + Hellmann-Feynman : 0.207569E-01 0.627510E-01 -0.473099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.563032E-06 -0.356195E-05 -0.157536E-03 + Hartree pot. SCF incomplete : 0.109846E-05 0.252265E-06 -0.329121E-06 + Pulay + GGA : -0.196093E-01 -0.624040E-01 0.468254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.114920E-02 0.343714E-03 -0.500262E-02 + atom # 207 + Hellmann-Feynman : -0.523000E-01 -0.864148E-02 0.211741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180816E-04 0.258718E-04 -0.147880E-03 + Hartree pot. SCF incomplete : 0.134358E-05 0.168513E-06 0.829586E-06 + Pulay + GGA : 0.518157E-01 0.812120E-02 -0.208322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.501045E-03 -0.494249E-03 0.327197E-02 + atom # 208 + Hellmann-Feynman : -0.176222E-01 -0.137237E+00 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731545E-04 -0.740198E-03 0.588136E-02 + Hartree pot. SCF incomplete : -0.645709E-06 0.942423E-06 -0.104120E-05 + Pulay + GGA : 0.198126E-01 0.138111E+00 0.142367E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.211663E-02 0.135360E-03 0.698772E-01 + atom # 209 + Hellmann-Feynman : -0.579443E-01 -0.141308E+00 0.322528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.506731E-04 0.549107E-04 0.171209E-02 + Hartree pot. SCF incomplete : -0.514952E-06 -0.427298E-06 0.112978E-05 + Pulay + GGA : 0.578579E-01 0.138724E+00 -0.319033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.362597E-04 -0.252930E-02 0.520818E-02 + atom # 210 + Hellmann-Feynman : 0.120516E-02 0.164107E-01 -0.192295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706632E-03 0.272713E-03 -0.637502E-02 + Hartree pot. SCF incomplete : -0.220595E-05 -0.652407E-06 0.192424E-05 + Pulay + GGA : -0.721344E-03 -0.176337E-01 0.196879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.225018E-03 -0.950983E-03 0.394635E-01 + atom # 211 + Hellmann-Feynman : 0.437619E-01 -0.251076E-01 0.193746E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224412E-04 -0.317783E-04 0.545781E-02 + Hartree pot. SCF incomplete : 0.142664E-06 0.155138E-06 -0.270409E-05 + Pulay + GGA : -0.430731E-01 0.247069E-01 -0.194455E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : 0.711472E-03 -0.432325E-03 -0.162878E-02 + atom # 212 + Hellmann-Feynman : -0.571872E-01 0.331133E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199433E-03 -0.156007E-03 -0.274855E-02 + Hartree pot. SCF incomplete : -0.282864E-06 0.191843E-06 -0.738975E-06 + Pulay + GGA : 0.553586E-01 -0.320571E-01 -0.143493E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.162951E-02 0.900318E-03 -0.706709E-01 + atom # 213 + Hellmann-Feynman : 0.187807E+00 -0.108430E+00 -0.629396E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278790E-05 -0.125767E-05 0.160555E-04 + Hartree pot. SCF incomplete : -0.522401E-06 0.440943E-06 -0.748227E-06 + Pulay + GGA : -0.186685E+00 0.107775E+00 0.662264E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.112445E-02 -0.655507E-03 0.330215E-02 + atom # 214 + Hellmann-Feynman : -0.502621E-01 0.277046E-01 -0.138331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458082E-05 -0.491991E-05 -0.145857E-02 + Hartree pot. SCF incomplete : 0.156495E-06 0.131610E-06 -0.141776E-05 + Pulay + GGA : 0.478080E-01 -0.268606E-01 0.112537E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.245854E-02 0.839184E-03 -0.272542E-01 + atom # 215 + Hellmann-Feynman : -0.405688E-01 0.233979E-01 -0.808056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104675E-04 -0.589495E-05 -0.179295E-03 + Hartree pot. SCF incomplete : -0.240821E-06 0.684635E-07 -0.103340E-05 + Pulay + GGA : 0.389272E-01 -0.224790E-01 0.782832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.163140E-02 0.913085E-03 -0.254036E-01 + atom # 216 + Hellmann-Feynman : 0.844734E-01 -0.487502E-01 0.538677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117764E-04 0.692655E-05 0.704615E-04 + Hartree pot. SCF incomplete : -0.615569E-06 -0.992690E-07 -0.204371E-05 + Pulay + GGA : -0.837436E-01 0.483311E-01 -0.538971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.717458E-03 -0.412233E-03 -0.225609E-03 + atom # 217 + Hellmann-Feynman : -0.151293E-01 0.149700E-01 0.444063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121663E-04 0.705015E-05 0.153824E-03 + Hartree pot. SCF incomplete : 0.108003E-05 0.524206E-07 0.865373E-06 + Pulay + GGA : 0.147302E-01 -0.147980E-01 -0.438573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.410118E-03 0.179088E-03 0.564515E-02 + atom # 218 + Hellmann-Feynman : -0.135303E+00 0.781308E-01 -0.481725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174347E-04 -0.101795E-04 -0.727754E-04 + Hartree pot. SCF incomplete : 0.558735E-06 -0.546704E-06 -0.178402E-05 + Pulay + GGA : 0.134589E+00 -0.777183E-01 0.479968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.695739E-03 0.401726E-03 -0.183211E-02 + atom # 219 + Hellmann-Feynman : 0.209604E-01 -0.120707E-01 0.685456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.925584E-05 -0.474381E-05 0.232901E-03 + Hartree pot. SCF incomplete : -0.103977E-05 -0.950606E-06 -0.107809E-05 + Pulay + GGA : -0.211595E-01 0.122150E-01 -0.675314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.190830E-03 0.138644E-03 0.103734E-01 + atom # 220 + Hellmann-Feynman : 0.546351E-01 0.558997E-01 -0.511480E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249934E-04 -0.775199E-06 -0.177162E-03 + Hartree pot. SCF incomplete : 0.682050E-06 0.184268E-06 -0.284480E-06 + Pulay + GGA : -0.542174E-01 -0.542984E-01 0.506384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.393459E-03 0.160075E-02 -0.527312E-02 + atom # 221 + Hellmann-Feynman : -0.423827E-01 0.244834E-01 0.158238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224820E-04 -0.136173E-04 -0.132511E-03 + Hartree pot. SCF incomplete : 0.146715E-06 0.127980E-07 -0.131789E-05 + Pulay + GGA : 0.412312E-01 -0.238074E-01 -0.154733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.112888E-02 0.662356E-03 0.337064E-02 + atom # 222 + Hellmann-Feynman : -0.304467E-01 0.174308E-01 -0.143264E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249330E-03 0.188389E-03 0.571795E-02 + Hartree pot. SCF incomplete : 0.249848E-06 0.639671E-06 -0.224877E-05 + Pulay + GGA : 0.312398E-01 -0.178881E-01 0.143874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.544070E-03 -0.268316E-03 0.667680E-01 + atom # 223 + Hellmann-Feynman : -0.409273E-01 -0.117347E+00 0.234580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694825E-04 -0.849375E-04 0.191933E-02 + Hartree pot. SCF incomplete : -0.970586E-06 -0.367341E-06 0.169264E-05 + Pulay + GGA : 0.408616E-01 0.117843E+00 -0.236643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.136123E-03 0.410943E-03 -0.141959E-03 + atom # 224 + Hellmann-Feynman : 0.356401E-01 -0.207181E-01 -0.172728E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470096E-03 0.287110E-03 -0.642456E-02 + Hartree pot. SCF incomplete : 0.304479E-06 -0.242281E-07 0.251717E-05 + Pulay + GGA : -0.341333E-01 0.198581E-01 0.177210E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.103697E-02 -0.572925E-03 0.383934E-01 + atom # 225 + Hellmann-Feynman : 0.105831E-04 0.507239E-01 0.193749E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354218E-07 0.709208E-05 0.545805E-02 + Hartree pot. SCF incomplete : -0.145118E-07 0.352440E-06 -0.326943E-05 + Pulay + GGA : -0.100788E-04 -0.499316E-01 -0.194457E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.525208E-06 0.799699E-03 -0.162701E-02 + atom # 226 + Hellmann-Feynman : -0.188621E+00 -0.108740E+00 0.141614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904550E-04 0.110668E-04 -0.316927E-02 + Hartree pot. SCF incomplete : -0.618980E-06 -0.979059E-07 -0.807845E-06 + Pulay + GGA : 0.182925E+00 0.105449E+00 -0.142319E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.560551E-02 -0.327967E-02 -0.737145E-01 + atom # 227 + Hellmann-Feynman : -0.480030E-05 0.216877E+00 -0.629494E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234832E-08 0.360211E-05 0.163277E-04 + Hartree pot. SCF incomplete : -0.190453E-06 -0.107633E-05 -0.569808E-06 + Pulay + GGA : 0.494721E-05 -0.215586E+00 0.662357E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.411960E-07 0.129293E-02 0.330213E-02 + atom # 228 + Hellmann-Feynman : 0.119857E-04 0.154322E-04 -0.301235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.766418E-09 -0.614268E-07 -0.142371E-02 + Hartree pot. SCF incomplete : 0.306728E-06 -0.320190E-06 -0.135953E-05 + Pulay + GGA : -0.113354E-04 -0.578884E-04 0.269757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.956252E-06 -0.428378E-04 -0.329029E-01 + atom # 229 + Hellmann-Feynman : 0.662790E-01 0.382510E-01 -0.770386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270622E-04 -0.153613E-04 -0.213029E-03 + Hartree pot. SCF incomplete : 0.342178E-06 -0.247712E-06 0.127675E-06 + Pulay + GGA : -0.649567E-01 -0.375173E-01 0.748366E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : 0.129554E-02 0.718053E-03 -0.222329E-01 + atom # 230 + Hellmann-Feynman : -0.253956E-05 0.975067E-01 0.538709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.411891E-09 -0.138572E-04 0.706559E-04 + Hartree pot. SCF incomplete : 0.449533E-07 -0.679040E-06 -0.102890E-05 + Pulay + GGA : 0.288639E-05 -0.966646E-01 -0.539004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.391364E-06 0.827558E-03 -0.224980E-03 + atom # 231 + Hellmann-Feynman : 0.456690E-07 0.200210E-04 0.481706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.505232E-09 0.196242E-06 0.180239E-03 + Hartree pot. SCF incomplete : -0.186143E-07 -0.139409E-05 0.109822E-05 + Pulay + GGA : 0.150545E-06 -0.182801E-04 -0.475563E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.177095E-06 0.543028E-06 0.632492E-02 + atom # 232 + Hellmann-Feynman : 0.136518E+00 0.788287E-01 -0.451811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182749E-04 -0.108386E-04 -0.736170E-04 + Hartree pot. SCF incomplete : 0.732700E-06 0.197080E-05 0.196236E-05 + Pulay + GGA : -0.135186E+00 -0.780618E-01 0.452161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.131443E-02 0.758058E-03 0.278302E-03 + atom # 233 + Hellmann-Feynman : 0.806226E-05 0.241839E-01 0.685453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140849E-08 0.114345E-04 0.233046E-03 + Hartree pot. SCF incomplete : -0.952120E-06 0.266052E-05 0.188524E-05 + Pulay + GGA : -0.700102E-05 -0.243913E-01 -0.675312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.107711E-06 -0.193238E-03 0.103756E-01 + atom # 234 + Hellmann-Feynman : -0.687609E-05 0.268070E-04 -0.586400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466472E-08 -0.255862E-06 -0.220420E-03 + Hartree pot. SCF incomplete : -0.580183E-07 -0.142090E-05 -0.442916E-07 + Pulay + GGA : 0.718740E-05 -0.241117E-04 0.579814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.248630E-06 0.101860E-05 -0.680660E-02 + atom # 235 + Hellmann-Feynman : 0.176899E+00 0.102165E+00 0.168966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249332E-05 -0.189877E-05 -0.152141E-03 + Hartree pot. SCF incomplete : 0.841525E-06 0.205612E-05 0.113271E-05 + Pulay + GGA : -0.176928E+00 -0.102174E+00 -0.167133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.302837E-04 -0.809233E-05 0.168262E-02 + atom # 236 + Hellmann-Feynman : -0.330441E-04 -0.352216E-01 -0.143263E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405916E-06 -0.247559E-03 0.571268E-02 + Hartree pot. SCF incomplete : 0.702196E-06 -0.913878E-06 -0.144820E-05 + Pulay + GGA : 0.297908E-04 0.361518E-01 0.143874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.295703E-05 0.681672E-03 0.667631E-01 + atom # 237 + Hellmann-Feynman : 0.160485E-05 -0.621118E-04 0.193434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.503858E-07 0.155456E-05 0.184749E-02 + Hartree pot. SCF incomplete : 0.123370E-05 0.231337E-05 0.152428E-05 + Pulay + GGA : -0.585419E-05 0.987862E-04 -0.196195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.306602E-05 0.405423E-04 -0.911732E-03 + atom # 238 + Hellmann-Feynman : 0.789914E-01 0.454097E-01 -0.189988E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110047E-03 0.804118E-04 -0.615330E-02 + Hartree pot. SCF incomplete : 0.209185E-06 0.504938E-06 0.261321E-06 + Pulay + GGA : -0.790737E-01 -0.454616E-01 0.194247E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.279617E-04 0.290775E-04 0.364343E-01 + atom # 239 + Hellmann-Feynman : 0.765596E-02 -0.373736E-01 0.195445E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179132E-03 -0.170323E-03 0.523887E-02 + Hartree pot. SCF incomplete : 0.294976E-06 -0.345315E-06 -0.270093E-05 + Pulay + GGA : -0.700216E-02 0.363911E-01 -0.196143E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.474958E-03 -0.115319E-02 -0.174573E-02 + atom # 240 + Hellmann-Feynman : -0.969485E-05 -0.659126E-01 0.142812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404401E-08 0.189180E-03 -0.274908E-02 + Hartree pot. SCF incomplete : -0.485619E-07 -0.387191E-06 -0.565477E-06 + Pulay + GGA : 0.961406E-05 0.637994E-01 -0.143492E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.133391E-06 -0.192436E-02 -0.706752E-01 + atom # 241 + Hellmann-Feynman : -0.782264E-01 -0.613170E-01 -0.756186E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707792E-05 0.394610E-05 0.258854E-04 + Hartree pot. SCF incomplete : 0.963517E-06 0.544301E-06 0.232862E-05 + Pulay + GGA : 0.777838E-01 0.606139E-01 0.788929E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.434643E-03 -0.698677E-03 0.330247E-02 + atom # 242 + Hellmann-Feynman : -0.116705E-02 -0.573520E-01 -0.138311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.647910E-05 -0.162705E-05 -0.145859E-02 + Hartree pot. SCF incomplete : 0.174297E-06 -0.196792E-06 -0.154361E-05 + Pulay + GGA : 0.707942E-03 0.547421E-01 0.112518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.465408E-03 -0.261174E-02 -0.272531E-01 + atom # 243 + Hellmann-Feynman : 0.384083E-05 -0.468539E-01 -0.808069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135842E-08 0.126633E-04 -0.179318E-03 + Hartree pot. SCF incomplete : 0.142997E-06 -0.501362E-06 -0.339046E-06 + Pulay + GGA : -0.353305E-05 0.449282E-01 0.782845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.452135E-06 -0.191355E-02 -0.254034E-01 + atom # 244 + Hellmann-Feynman : -0.326139E-01 -0.673842E-01 0.546356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156510E-04 0.244687E-05 0.523718E-04 + Hartree pot. SCF incomplete : 0.786554E-06 0.548766E-07 0.144143E-05 + Pulay + GGA : 0.330688E-01 0.665512E-01 -0.544853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.471321E-03 -0.830500E-03 0.155739E-02 + atom # 245 + Hellmann-Feynman : 0.537962E-02 -0.206014E-01 0.444057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213200E-06 -0.138154E-04 0.153725E-03 + Hartree pot. SCF incomplete : 0.199135E-05 0.320173E-06 0.457849E-06 + Pulay + GGA : -0.543409E-02 0.201688E-01 -0.438567E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.522684E-04 -0.446036E-03 0.564446E-02 + atom # 246 + Hellmann-Feynman : 0.404685E-05 -0.156252E+00 -0.481719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165985E-08 0.199637E-04 -0.730546E-04 + Hartree pot. SCF incomplete : 0.205742E-06 0.663312E-06 -0.244014E-05 + Pulay + GGA : -0.407688E-05 0.155427E+00 0.479963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.177370E-06 -0.804543E-03 -0.183099E-02 + atom # 247 + Hellmann-Feynman : -0.137422E+00 -0.183769E-01 0.614801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193432E-04 0.139431E-04 0.174522E-03 + Hartree pot. SCF incomplete : -0.239641E-05 0.117975E-05 0.139779E-05 + Pulay + GGA : 0.135097E+00 0.180169E-01 -0.605374E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.230833E-02 -0.344882E-03 0.960354E-02 + atom # 248 + Hellmann-Feynman : 0.757244E-01 0.193564E-01 -0.511510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127979E-04 -0.218382E-04 -0.177164E-03 + Hartree pot. SCF incomplete : 0.161255E-05 -0.440247E-07 -0.589883E-06 + Pulay + GGA : -0.741309E-01 -0.197948E-01 0.506411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.158228E-02 -0.460266E-03 -0.527709E-02 + atom # 249 + Hellmann-Feynman : -0.104825E-06 -0.489498E-01 0.158230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221593E-08 0.254404E-04 -0.132890E-03 + Hartree pot. SCF incomplete : -0.419455E-06 -0.730025E-08 -0.207048E-05 + Pulay + GGA : 0.785816E-06 0.476322E-01 -0.154724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.263753E-06 -0.129218E-02 0.337094E-02 + atom # 250 + Hellmann-Feynman : -0.127566E+00 0.531967E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719073E-03 0.369300E-03 0.587427E-02 + Hartree pot. SCF incomplete : 0.571982E-06 -0.804427E-06 -0.115374E-05 + Pulay + GGA : 0.129406E+00 -0.517215E-01 0.142366E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : 0.112129E-02 0.184363E-02 0.698681E-01 + atom # 251 + Hellmann-Feynman : -0.122068E+00 0.231864E-01 0.234569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109626E-03 -0.163330E-04 0.191892E-02 + Hartree pot. SCF incomplete : -0.995779E-06 -0.876208E-07 0.876369E-06 + Pulay + GGA : 0.122429E+00 -0.234285E-01 -0.236628E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.250282E-03 -0.258532E-03 -0.139050E-03 + atom # 252 + Hellmann-Feynman : 0.302334E-04 0.409676E-01 -0.172731E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210450E-06 -0.522791E-03 -0.642463E-02 + Hartree pot. SCF incomplete : 0.408571E-06 -0.674274E-06 0.625401E-06 + Pulay + GGA : -0.177098E-04 -0.392434E-01 0.177213E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.131426E-04 0.120075E-02 0.383961E-01 + atom # 253 + Hellmann-Feynman : 0.347621E-05 -0.668918E-01 0.201203E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.519456E-08 -0.333280E-04 0.524925E-02 + Hartree pot. SCF incomplete : -0.440202E-07 0.293724E-06 -0.232296E-05 + Pulay + GGA : -0.368071E-05 0.639551E-01 -0.201717E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.253710E-06 -0.296972E-02 0.111372E-03 + atom # 254 + Hellmann-Feynman : -0.138917E+00 0.687358E-02 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.282457E-03 -0.232224E-04 -0.252206E-02 + Hartree pot. SCF incomplete : -0.549600E-06 -0.113084E-06 -0.115625E-05 + Pulay + GGA : 0.134315E+00 -0.645451E-02 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.432085E-02 0.395735E-03 -0.740311E-01 + atom # 255 + Hellmann-Feynman : -0.208266E-07 -0.899502E-01 -0.117943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205382E-08 -0.629578E-05 0.348734E-04 + Hartree pot. SCF incomplete : -0.803818E-07 -0.986175E-06 0.211698E-05 + Pulay + GGA : -0.356701E-06 0.889294E-01 0.119468E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.455856E-06 -0.102805E-02 0.156179E-02 + atom # 256 + Hellmann-Feynman : 0.203888E-07 0.295360E-01 -0.180885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251520E-08 0.349571E-05 -0.142490E-02 + Hartree pot. SCF incomplete : 0.115431E-08 -0.486686E-07 -0.177251E-05 + Pulay + GGA : -0.284163E-06 -0.271151E-01 0.154032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.260105E-06 0.242442E-02 -0.282802E-01 + atom # 257 + Hellmann-Feynman : 0.212867E-01 -0.278671E-01 -0.679646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365500E-05 -0.850020E-05 -0.219462E-03 + Hartree pot. SCF incomplete : -0.261697E-07 0.535615E-06 -0.341404E-06 + Pulay + GGA : -0.208034E-01 0.268821E-01 0.659886E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.479612E-03 -0.992921E-03 -0.199802E-01 + atom # 258 + Hellmann-Feynman : 0.453620E-05 -0.577687E-01 0.413360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.544866E-09 -0.194099E-04 0.511476E-04 + Hartree pot. SCF incomplete : -0.878861E-07 -0.267840E-06 0.128325E-05 + Pulay + GGA : -0.449378E-05 0.570363E-01 -0.413094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.449287E-07 -0.752044E-03 0.319095E-03 + atom # 259 + Hellmann-Feynman : 0.442813E-05 0.434410E-01 0.428982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105459E-08 0.101284E-04 0.140134E-03 + Hartree pot. SCF incomplete : 0.773882E-07 0.202542E-06 0.742298E-06 + Pulay + GGA : -0.502559E-05 -0.425675E-01 -0.423389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.519015E-06 0.883830E-03 0.573296E-02 + atom # 260 + Hellmann-Feynman : 0.782764E-01 -0.408104E-01 -0.405069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461816E-05 -0.136858E-06 -0.733867E-04 + Hartree pot. SCF incomplete : -0.109004E-05 -0.112548E-06 -0.261290E-05 + Pulay + GGA : -0.777891E-01 0.399462E-01 0.404675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.481616E-03 -0.864457E-03 -0.469388E-03 + atom # 261 + Hellmann-Feynman : 0.424060E-05 -0.130084E-01 0.596103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115377E-08 -0.523439E-04 0.261034E-03 + Hartree pot. SCF incomplete : -0.423117E-06 -0.178772E-06 0.293393E-05 + Pulay + GGA : -0.476531E-05 0.132803E-01 -0.586090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.946678E-06 0.219458E-03 0.102774E-01 + atom # 262 + Hellmann-Feynman : 0.423376E-05 -0.419513E-01 -0.429506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275835E-09 -0.440348E-05 -0.185517E-03 + Hartree pot. SCF incomplete : -0.273943E-07 -0.212781E-07 -0.135162E-06 + Pulay + GGA : -0.421625E-05 0.420596E-01 0.426344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.960086E-08 0.103798E-03 -0.334837E-02 + atom # 263 + Hellmann-Feynman : 0.336683E-01 -0.409109E-01 0.211728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139374E-04 -0.295313E-04 -0.148189E-03 + Hartree pot. SCF incomplete : -0.135974E-05 -0.733989E-06 0.562700E-07 + Pulay + GGA : -0.329655E-01 0.407716E-01 -0.208309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.687501E-03 -0.169561E-03 0.327148E-02 + atom # 264 + Hellmann-Feynman : 0.208179E-04 -0.119100E+00 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287119E-06 -0.114829E-03 0.615767E-02 + Hartree pot. SCF incomplete : -0.392215E-06 0.254669E-06 -0.102941E-05 + Pulay + GGA : -0.326514E-04 0.118355E+00 0.142980E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.119386E-04 -0.859623E-03 0.694437E-01 + atom # 265 + Hellmann-Feynman : -0.320825E-05 -0.264694E-01 0.160932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.403531E-07 0.533980E-04 0.185255E-02 + Hartree pot. SCF incomplete : 0.720128E-07 0.893998E-06 0.123262E-05 + Pulay + GGA : -0.893228E-06 0.263076E-01 -0.163730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.406981E-05 -0.107585E-03 -0.944294E-03 + atom # 266 + Hellmann-Feynman : -0.148714E-01 -0.737905E-02 -0.192302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129844E-03 -0.722180E-03 -0.636681E-02 + Hartree pot. SCF incomplete : -0.320909E-06 0.367953E-05 0.211988E-05 + Pulay + GGA : 0.157008E-01 0.838597E-02 0.196884E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.958925E-03 0.288419E-03 0.394577E-01 + atom # 267 + Hellmann-Feynman : -0.302638E-01 -0.173405E-01 0.182515E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671163E-04 -0.573997E-04 0.536264E-02 + Hartree pot. SCF incomplete : 0.143518E-06 -0.131989E-06 -0.255344E-05 + Pulay + GGA : 0.298808E-01 0.171169E-01 -0.183549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : -0.449990E-03 -0.281135E-03 -0.498386E-02 + atom # 268 + Hellmann-Feynman : 0.369568E-05 -0.527340E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733661E-08 -0.253716E-03 -0.253082E-02 + Hartree pot. SCF incomplete : -0.872390E-08 -0.108831E-06 -0.590165E-06 + Pulay + GGA : -0.407438E-05 0.510382E-01 -0.145800E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.394763E-06 -0.194954E-02 -0.607757E-01 + atom # 269 + Hellmann-Feynman : 0.373116E-02 0.218210E-02 -0.822481E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108488E-04 0.659397E-05 0.489938E-04 + Hartree pot. SCF incomplete : -0.635303E-06 -0.241403E-05 -0.119327E-05 + Pulay + GGA : -0.366916E-02 -0.214907E-02 0.848975E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.722167E-04 0.372073E-04 0.269716E-02 + atom # 270 + Hellmann-Feynman : 0.333175E-01 -0.332452E-01 -0.249220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130042E-04 -0.203211E-04 -0.143081E-02 + Hartree pot. SCF incomplete : 0.317626E-06 0.396716E-06 -0.165562E-05 + Pulay + GGA : -0.313561E-01 0.318699E-01 0.219387E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.194880E-02 -0.139517E-02 -0.312655E-01 + atom # 271 + Hellmann-Feynman : 0.405565E-05 -0.724478E-01 -0.670651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.724424E-09 -0.309289E-05 -0.222622E-03 + Hartree pot. SCF incomplete : -0.106346E-07 -0.775761E-06 -0.165362E-06 + Pulay + GGA : -0.432684E-05 0.712698E-01 0.651502E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.281102E-06 -0.118184E-02 -0.193714E-01 + atom # 272 + Hellmann-Feynman : -0.851895E-01 -0.491689E-01 0.413952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.791740E-05 -0.469017E-05 0.338895E-04 + Hartree pot. SCF incomplete : -0.606955E-06 -0.191334E-05 -0.177642E-05 + Pulay + GGA : 0.844445E-01 0.487428E-01 -0.413349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.753452E-03 -0.432741E-03 0.634854E-03 + atom # 273 + Hellmann-Feynman : 0.884445E-02 -0.587840E-01 0.448207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487769E-05 -0.128294E-04 0.138049E-03 + Hartree pot. SCF incomplete : 0.110713E-05 0.666267E-07 0.315508E-06 + Pulay + GGA : -0.863392E-02 0.581532E-01 -0.442756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.206764E-03 -0.643547E-03 0.558934E-02 + atom # 274 + Hellmann-Feynman : -0.733753E-05 -0.561865E-02 -0.375878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406223E-08 0.171842E-04 -0.751061E-04 + Hartree pot. SCF incomplete : 0.124668E-06 0.824887E-06 0.487692E-06 + Pulay + GGA : 0.638580E-05 0.546490E-02 0.375493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.823009E-06 -0.135733E-03 -0.460070E-03 + atom # 275 + Hellmann-Feynman : 0.296758E-02 0.173374E-02 0.628862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111016E-04 -0.590851E-05 0.243491E-03 + Hartree pot. SCF incomplete : 0.153687E-06 -0.298221E-05 0.473851E-06 + Pulay + GGA : -0.292557E-02 -0.167651E-02 -0.619370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.310628E-04 0.483383E-04 0.973654E-02 + atom # 276 + Hellmann-Feynman : 0.323832E-02 -0.254860E-01 -0.377163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201417E-04 0.527292E-06 -0.158262E-03 + Hartree pot. SCF incomplete : 0.754556E-06 0.284983E-06 -0.991130E-06 + Pulay + GGA : -0.329869E-02 0.252495E-01 0.373372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.797591E-04 -0.235718E-03 -0.395016E-02 + atom # 277 + Hellmann-Feynman : 0.639767E-05 -0.336366E-01 0.924472E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352932E-08 0.146655E-04 -0.165720E-03 + Hartree pot. SCF incomplete : -0.434246E-07 0.732496E-06 0.101603E-05 + Pulay + GGA : -0.692412E-05 0.333041E-01 -0.908246E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.566348E-06 -0.317094E-03 0.145789E-02 + atom # 278 + Hellmann-Feynman : -0.426089E-01 -0.246668E-01 -0.144865E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249907E-03 -0.104699E-03 0.596046E-02 + Hartree pot. SCF incomplete : -0.719058E-08 0.358669E-06 -0.230433E-05 + Pulay + GGA : 0.415212E-01 0.240472E-01 0.145447E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.133760E-02 -0.723882E-03 0.642463E-01 + atom # 279 + Hellmann-Feynman : -0.736911E-01 -0.358736E-01 0.269873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.829564E-04 0.637196E-06 0.188084E-02 + Hartree pot. SCF incomplete : -0.363797E-08 0.665108E-06 0.141125E-05 + Pulay + GGA : 0.726989E-01 0.355830E-01 -0.269681E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.107510E-02 -0.289208E-03 0.207474E-02 + atom # 280 + Hellmann-Feynman : 0.252781E-04 -0.328462E-01 -0.178356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141287E-06 -0.187920E-03 -0.627642E-02 + Hartree pot. SCF incomplete : -0.429176E-06 -0.131609E-05 0.106404E-05 + Pulay + GGA : -0.142204E-04 0.316466E-01 0.182716E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.107699E-04 -0.138890E-02 0.373251E-01 + atom # 281 + Hellmann-Feynman : -0.580700E-01 0.336757E-01 0.201201E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127450E-04 -0.114442E-04 0.524917E-02 + Hartree pot. SCF incomplete : 0.199243E-06 -0.330350E-06 -0.224905E-05 + Pulay + GGA : 0.555295E-01 -0.322126E-01 -0.201715E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.255310E-02 0.145133E-02 0.108991E-03 + atom # 282 + Hellmann-Feynman : -0.457469E-01 0.264726E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184345E-03 0.654908E-04 -0.253054E-02 + Hartree pot. SCF incomplete : 0.435309E-07 -0.664791E-07 -0.897624E-06 + Pulay + GGA : 0.442777E-01 -0.256269E-01 -0.145800E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.165354E-02 0.911185E-03 -0.607749E-01 + atom # 283 + Hellmann-Feynman : -0.778919E-01 0.449627E-01 -0.117969E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.584571E-05 0.384863E-05 0.351115E-04 + Hartree pot. SCF incomplete : -0.647540E-06 0.482910E-06 0.230999E-06 + Pulay + GGA : 0.770134E-01 -0.444624E-01 0.119494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.885082E-03 0.504542E-03 0.156063E-02 + atom # 284 + Hellmann-Feynman : -0.121226E-01 0.454653E-01 -0.249173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240094E-04 -0.117158E-05 -0.143075E-02 + Hartree pot. SCF incomplete : 0.235032E-06 0.686221E-06 -0.110500E-05 + Pulay + GGA : 0.119494E-01 -0.431431E-01 0.219339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : -0.196962E-03 0.232174E-02 -0.312660E-01 + atom # 285 + Hellmann-Feynman : -0.627229E-01 0.361881E-01 -0.670635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269636E-05 0.181425E-05 -0.222716E-03 + Hartree pot. SCF incomplete : -0.710546E-07 0.599312E-06 0.100481E-05 + Pulay + GGA : 0.617271E-01 -0.356430E-01 0.651486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.998604E-03 0.547548E-03 -0.193713E-01 + atom # 286 + Hellmann-Feynman : -0.500172E-01 0.288826E-01 0.413372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169433E-04 0.983255E-05 0.513482E-04 + Hartree pot. SCF incomplete : -0.395964E-06 0.419092E-06 0.108630E-05 + Pulay + GGA : 0.493829E-01 -0.285157E-01 -0.413106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.651705E-03 0.377244E-03 0.317709E-03 + atom # 287 + Hellmann-Feynman : -0.464736E-01 0.370566E-01 0.448218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136500E-04 0.241939E-05 0.138072E-03 + Hartree pot. SCF incomplete : -0.448342E-06 -0.248348E-06 0.903941E-06 + Pulay + GGA : 0.460339E-01 -0.365579E-01 -0.442768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.453788E-03 0.500836E-03 0.558949E-02 + atom # 288 + Hellmann-Feynman : -0.487515E-02 0.282373E-02 -0.375887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151213E-04 -0.883974E-05 -0.753148E-04 + Hartree pot. SCF incomplete : 0.615745E-06 0.324913E-06 0.151953E-05 + Pulay + GGA : 0.474109E-02 -0.274726E-02 0.375501E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : -0.118321E-03 0.679552E-04 -0.459579E-03 + atom # 289 + Hellmann-Feynman : -0.112502E-01 0.652180E-02 0.596090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458744E-04 0.268798E-04 0.260607E-03 + Hartree pot. SCF incomplete : -0.144675E-06 0.216418E-06 0.227623E-05 + Pulay + GGA : 0.114640E-01 -0.661805E-02 -0.586079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.167803E-03 -0.691524E-04 0.102747E-01 + atom # 290 + Hellmann-Feynman : -0.204530E-01 0.155532E-01 -0.377158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919800E-05 -0.184817E-04 -0.158495E-03 + Hartree pot. SCF incomplete : -0.323406E-06 -0.218982E-06 -0.513530E-06 + Pulay + GGA : 0.202172E-01 -0.154849E-01 0.373369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.245301E-03 0.495772E-04 -0.394782E-02 + atom # 291 + Hellmann-Feynman : -0.291504E-01 0.168219E-01 0.924413E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131963E-04 -0.809230E-05 -0.165747E-03 + Hartree pot. SCF incomplete : 0.173787E-06 0.819262E-06 0.196085E-05 + Pulay + GGA : 0.288531E-01 -0.166411E-01 -0.908196E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.283963E-03 0.173520E-03 0.145799E-02 + atom # 292 + Hellmann-Feynman : -0.103070E+00 0.593939E-01 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135328E-03 0.117739E-03 0.615595E-02 + Hartree pot. SCF incomplete : 0.337841E-07 0.166424E-06 0.502795E-06 + Pulay + GGA : 0.102421E+00 -0.590250E-01 0.142980E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.784048E-03 0.486805E-03 0.694417E-01 + atom # 293 + Hellmann-Feynman : -0.678700E-01 -0.459055E-01 0.269887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424370E-04 -0.703572E-04 0.188106E-02 + Hartree pot. SCF incomplete : -0.788090E-07 -0.139295E-05 0.135850E-05 + Pulay + GGA : 0.670885E-01 0.452542E-01 -0.269696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.824026E-03 -0.723006E-03 0.207324E-02 + atom # 294 + Hellmann-Feynman : -0.283376E-01 0.162329E-01 -0.178356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176050E-03 0.120091E-03 -0.627804E-02 + Hartree pot. SCF incomplete : -0.312364E-06 -0.209882E-05 0.286576E-05 + Pulay + GGA : 0.273090E-01 -0.156334E-01 0.182716E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.120503E-02 0.717547E-03 0.373257E-01 + atom # 295 + Hellmann-Feynman : -0.363257E-01 0.122820E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418159E-04 0.211971E-03 0.523867E-02 + Hartree pot. SCF incomplete : -0.269768E-06 0.391640E-06 -0.248632E-05 + Pulay + GGA : 0.351509E-01 -0.123629E-01 -0.196147E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.121690E-02 0.131499E-03 -0.174593E-02 + atom # 296 + Hellmann-Feynman : -0.635991E-01 -0.123543E+00 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156560E-03 0.194798E-03 -0.252164E-02 + Hartree pot. SCF incomplete : -0.245617E-06 -0.366267E-06 -0.128717E-05 + Pulay + GGA : 0.616595E-01 0.119346E+00 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.178328E-02 -0.400234E-02 -0.740298E-01 + atom # 297 + Hellmann-Feynman : -0.139661E-01 0.983996E-01 -0.755985E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.629324E-06 -0.758066E-05 0.262716E-04 + Hartree pot. SCF incomplete : -0.139133E-06 0.716399E-06 -0.294411E-06 + Pulay + GGA : 0.135851E-01 -0.976762E-01 0.788751E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.381810E-03 0.716483E-03 0.330257E-02 + atom # 298 + Hellmann-Feynman : 0.255605E-01 -0.147407E-01 -0.180872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299230E-05 -0.182489E-05 -0.142494E-02 + Hartree pot. SCF incomplete : -0.136156E-06 -0.628031E-07 -0.123531E-05 + Pulay + GGA : -0.234279E-01 0.134669E-01 0.154018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.213546E-02 -0.127565E-02 -0.282808E-01 + atom # 299 + Hellmann-Feynman : -0.134846E-01 0.323360E-01 -0.679647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933173E-05 0.145173E-05 -0.219611E-03 + Hartree pot. SCF incomplete : -0.840356E-08 -0.179188E-06 -0.118182E-05 + Pulay + GGA : 0.128994E-01 -0.314698E-01 0.659887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.594514E-03 0.867405E-03 -0.199811E-01 + atom # 300 + Hellmann-Feynman : -0.420329E-01 0.619333E-01 0.546372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542320E-05 -0.149094E-04 0.529465E-04 + Hartree pot. SCF incomplete : -0.115929E-06 0.370188E-06 -0.203447E-05 + Pulay + GGA : 0.410831E-01 -0.619088E-01 -0.544863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.955370E-03 0.993051E-05 0.155957E-02 + atom # 301 + Hellmann-Feynman : 0.376256E-01 -0.217170E-01 0.428972E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888118E-05 -0.481980E-05 0.139475E-03 + Hartree pot. SCF incomplete : 0.185843E-06 -0.228557E-06 0.111778E-05 + Pulay + GGA : -0.368704E-01 0.212803E-01 -0.423381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.764338E-03 -0.441790E-03 0.573221E-02 + atom # 302 + Hellmann-Feynman : 0.377921E-02 0.882077E-01 -0.405055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220180E-05 -0.419093E-05 -0.731799E-04 + Hartree pot. SCF incomplete : -0.608826E-06 -0.884790E-06 -0.200622E-05 + Pulay + GGA : -0.428345E-02 -0.873536E-01 0.404661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.507048E-03 0.849068E-03 -0.468871E-03 + atom # 303 + Hellmann-Feynman : 0.527566E-01 0.128213E+00 0.614807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202565E-05 -0.226056E-04 0.175299E-03 + Hartree pot. SCF incomplete : -0.233764E-05 -0.456406E-06 -0.422287E-06 + Pulay + GGA : -0.519262E-01 -0.125978E+00 -0.605377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.830047E-03 0.221223E-02 0.960468E-02 + atom # 304 + Hellmann-Feynman : -0.363344E-01 0.209872E-01 -0.429522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.329918E-05 0.174984E-05 -0.185874E-03 + Hartree pot. SCF incomplete : -0.112375E-07 0.380073E-07 -0.115179E-06 + Pulay + GGA : 0.364253E-01 -0.210410E-01 0.426360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.875901E-04 -0.520364E-04 -0.334733E-02 + atom # 305 + Hellmann-Feynman : -0.186280E-01 0.496504E-01 0.211742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318188E-04 0.171879E-05 -0.148129E-03 + Hartree pot. SCF incomplete : -0.185843E-05 -0.373543E-06 -0.400807E-06 + Pulay + GGA : 0.188497E-01 -0.489543E-01 -0.208322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.188083E-03 0.697463E-03 0.327203E-02 + atom # 306 + Hellmann-Feynman : 0.109890E+00 0.837090E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640509E-03 0.494492E-03 0.586834E-02 + Hartree pot. SCF incomplete : 0.100477E-05 -0.720536E-07 -0.431454E-06 + Pulay + GGA : -0.109556E+00 -0.860418E-01 0.142366E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.975571E-03 -0.183834E-02 0.698830E-01 + atom # 307 + Hellmann-Feynman : -0.229043E-01 0.131786E-01 0.160942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.452699E-04 -0.250739E-04 0.185243E-02 + Hartree pot. SCF incomplete : -0.354666E-05 -0.181090E-05 0.995115E-06 + Pulay + GGA : 0.227290E-01 -0.130447E-01 -0.163739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.133546E-03 0.106980E-03 -0.943311E-03 + atom # 308 + Hellmann-Feynman : -0.137008E-01 -0.939182E-02 -0.192298E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.576006E-03 0.497507E-03 -0.636870E-02 + Hartree pot. SCF incomplete : 0.163830E-05 -0.171715E-05 0.264467E-05 + Pulay + GGA : 0.150034E-01 0.959347E-02 0.196880E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.728226E-03 0.697435E-03 0.394576E-01 + atom # 309 + Hellmann-Feynman : -0.148795E+00 -0.857152E-01 0.186549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267653E-03 0.135605E-03 0.535508E-02 + Hartree pot. SCF incomplete : -0.369803E-06 -0.144517E-06 -0.299962E-05 + Pulay + GGA : 0.143265E+00 0.825201E-01 -0.187686E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.526324E-02 -0.305964E-02 -0.601303E-02 + atom # 310 + Hellmann-Feynman : -0.942016E-01 -0.125643E+00 0.144371E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.475854E-03 0.262984E-03 -0.171167E-02 + Hartree pot. SCF incomplete : -0.832047E-06 -0.645848E-06 -0.881053E-06 + Pulay + GGA : 0.911644E-01 0.120832E+00 -0.145005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.256222E-02 -0.454873E-02 -0.651292E-01 + atom # 311 + Hellmann-Feynman : -0.468233E-01 -0.270393E-01 -0.589913E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104539E-04 0.649162E-05 0.354143E-04 + Hartree pot. SCF incomplete : 0.156423E-06 0.663031E-06 0.203624E-06 + Pulay + GGA : 0.463478E-01 0.267568E-01 0.611798E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.464813E-03 -0.275303E-03 0.222413E-02 + atom # 312 + Hellmann-Feynman : -0.491169E-01 0.297173E-01 -0.138350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189331E-05 0.633071E-05 -0.145861E-02 + Hartree pot. SCF incomplete : -0.146852E-06 -0.544995E-06 -0.134039E-05 + Pulay + GGA : 0.471224E-01 -0.280776E-01 0.112556E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.199273E-02 0.164540E-02 -0.272546E-01 + atom # 313 + Hellmann-Feynman : -0.576460E-01 -0.404750E-01 -0.724702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102455E-04 -0.726466E-06 -0.219000E-03 + Hartree pot. SCF incomplete : -0.176605E-06 -0.426700E-06 0.406096E-06 + Pulay + GGA : 0.557832E-01 0.413739E-01 0.702430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.185273E-02 0.897746E-03 -0.224906E-01 + atom # 314 + Hellmann-Feynman : -0.833507E-01 -0.481271E-01 0.576204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103998E-04 0.599704E-05 0.553629E-04 + Hartree pot. SCF incomplete : -0.197456E-06 0.416525E-06 -0.506240E-06 + Pulay + GGA : 0.834801E-01 0.482031E-01 -0.574218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.139661E-03 0.823790E-04 0.204057E-02 + atom # 315 + Hellmann-Feynman : -0.205326E-01 0.564648E-02 0.444072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120918E-04 0.711511E-05 0.153778E-03 + Hartree pot. SCF incomplete : 0.442260E-06 0.444941E-06 0.718530E-06 + Pulay + GGA : 0.201829E-01 -0.538484E-02 -0.438580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.361318E-03 0.269193E-03 0.564565E-02 + atom # 316 + Hellmann-Feynman : -0.401716E-01 -0.773514E-01 -0.464396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370908E-05 0.706014E-05 -0.759308E-04 + Hartree pot. SCF incomplete : 0.676605E-07 0.128252E-05 0.107421E-05 + Pulay + GGA : 0.401536E-01 0.770610E-01 0.463719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.142225E-04 -0.282056E-03 -0.751969E-03 + atom # 317 + Hellmann-Feynman : 0.463709E-01 0.267502E-01 0.712229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187144E-04 0.113227E-04 0.212074E-03 + Hartree pot. SCF incomplete : -0.127345E-05 0.635467E-07 0.297974E-05 + Pulay + GGA : -0.471949E-01 -0.271993E-01 -0.707124E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.806549E-03 -0.437744E-03 0.532096E-02 + atom # 318 + Hellmann-Feynman : -0.211059E-01 -0.752350E-01 -0.511492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120144E-04 0.215312E-04 -0.177018E-03 + Hartree pot. SCF incomplete : 0.342002E-06 0.215062E-06 -0.698443E-06 + Pulay + GGA : 0.199258E-01 0.740743E-01 0.506394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.119178E-02 -0.113898E-02 -0.527583E-02 + atom # 319 + Hellmann-Feynman : -0.354415E-01 -0.179353E+00 0.111501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185405E-04 -0.249950E-04 -0.141971E-03 + Hartree pot. SCF incomplete : -0.612619E-06 0.119842E-05 0.269780E-05 + Pulay + GGA : 0.350512E-01 0.178193E+00 -0.113768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.409479E-03 -0.118404E-02 -0.240632E-02 + atom # 320 + Hellmann-Feynman : -0.221873E-01 -0.128915E-01 -0.141404E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337516E-03 0.240950E-03 0.568262E-02 + Hartree pot. SCF incomplete : -0.602760E-06 -0.369571E-06 0.607768E-07 + Pulay + GGA : 0.160896E-01 0.938080E-02 0.142053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.576079E-02 -0.327014E-02 0.705149E-01 + atom # 321 + Hellmann-Feynman : 0.811026E-01 0.940413E-01 0.234577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396794E-04 0.104855E-03 0.191959E-02 + Hartree pot. SCF incomplete : 0.118922E-05 -0.111314E-05 0.584472E-06 + Pulay + GGA : -0.815354E-01 -0.941749E-01 -0.236637E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.391905E-03 -0.298319E-04 -0.139795E-03 + atom # 322 + Hellmann-Feynman : 0.470912E-01 0.445658E-01 -0.214468E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256653E-03 0.745734E-03 -0.673364E-02 + Hartree pot. SCF incomplete : 0.150677E-05 0.979972E-06 0.274925E-05 + Pulay + GGA : -0.520813E-01 -0.499672E-01 0.218474E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.524518E-02 -0.465471E-02 0.333216E-01 + atom # 323 + Hellmann-Feynman : -0.765699E-02 -0.373742E-01 0.195445E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179124E-03 -0.170317E-03 0.523888E-02 + Hartree pot. SCF incomplete : -0.141217E-06 -0.364806E-06 -0.258570E-05 + Pulay + GGA : 0.700294E-02 0.363917E-01 -0.196143E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.475068E-03 -0.115314E-02 -0.174601E-02 + atom # 324 + Hellmann-Feynman : -0.156050E+00 -0.185630E-01 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.501341E-03 0.218919E-03 -0.171193E-02 + Hartree pot. SCF incomplete : -0.123935E-05 -0.397698E-06 -0.101264E-05 + Pulay + GGA : 0.150366E+00 0.183352E-01 -0.145004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.518346E-02 -0.926489E-05 -0.651316E-01 + atom # 325 + Hellmann-Feynman : 0.782309E-01 -0.613048E-01 -0.756173E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.708037E-05 0.394389E-05 0.258855E-04 + Hartree pot. SCF incomplete : -0.823969E-06 0.360533E-06 0.237966E-05 + Pulay + GGA : -0.777880E-01 0.606022E-01 0.788920E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.434970E-03 -0.698262E-03 0.330305E-02 + atom # 326 + Hellmann-Feynman : 0.117067E-02 -0.573543E-01 -0.138316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.647829E-05 -0.162732E-05 -0.145859E-02 + Hartree pot. SCF incomplete : -0.772406E-07 -0.318180E-06 -0.155190E-05 + Pulay + GGA : -0.711450E-03 0.547444E-01 0.112523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.465622E-03 -0.261181E-02 -0.272532E-01 + atom # 327 + Hellmann-Feynman : -0.638748E-01 -0.297186E-01 -0.724691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428684E-05 0.970051E-05 -0.218933E-03 + Hartree pot. SCF incomplete : -0.597521E-06 -0.111647E-06 0.837242E-06 + Pulay + GGA : 0.637471E-01 0.276112E-01 0.702420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.124045E-03 -0.209778E-02 -0.224889E-01 + atom # 328 + Hellmann-Feynman : 0.326154E-01 -0.673874E-01 0.546362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156531E-04 0.244692E-05 0.523688E-04 + Hartree pot. SCF incomplete : -0.571194E-06 -0.164314E-06 0.110205E-05 + Pulay + GGA : -0.330702E-01 0.665543E-01 -0.544858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.470954E-03 -0.830860E-03 0.155806E-02 + atom # 329 + Hellmann-Feynman : -0.537919E-02 -0.205976E-01 0.444059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210347E-06 -0.138159E-04 0.153724E-03 + Hartree pot. SCF incomplete : -0.111602E-05 -0.119904E-06 0.421423E-06 + Pulay + GGA : 0.543234E-02 0.201655E-01 -0.438568E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.518289E-04 -0.446035E-03 0.564477E-02 + atom # 330 + Hellmann-Feynman : -0.870599E-01 0.390647E-02 -0.464394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.821521E-05 -0.373894E-06 -0.758444E-04 + Hartree pot. SCF incomplete : 0.961548E-06 -0.133332E-05 0.122973E-05 + Pulay + GGA : 0.868000E-01 -0.377670E-02 0.463718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.250749E-03 0.128063E-03 -0.751254E-03 + atom # 331 + Hellmann-Feynman : 0.137422E+00 -0.183819E-01 0.614811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193360E-04 0.139505E-04 0.174522E-03 + Hartree pot. SCF incomplete : 0.446767E-07 -0.699127E-06 0.308572E-05 + Pulay + GGA : -0.135095E+00 0.180233E-01 -0.605385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.230774E-02 -0.345390E-03 0.960444E-02 + atom # 332 + Hellmann-Feynman : -0.757296E-01 0.193637E-01 -0.511507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128031E-04 -0.218361E-04 -0.177162E-03 + Hartree pot. SCF incomplete : -0.846476E-06 -0.390567E-06 -0.492686E-06 + Pulay + GGA : 0.741346E-01 -0.198017E-01 0.506409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.158311E-02 -0.460300E-03 -0.527629E-02 + atom # 333 + Hellmann-Feynman : -0.173039E+00 0.589886E-01 0.111503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306368E-04 -0.420930E-05 -0.142169E-03 + Hartree pot. SCF incomplete : 0.133322E-05 -0.307550E-05 0.168914E-05 + Pulay + GGA : 0.171831E+00 -0.587293E-01 -0.113769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.123721E-02 0.252107E-03 -0.240696E-02 + atom # 334 + Hellmann-Feynman : 0.127490E+00 0.532208E-01 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.718517E-03 0.369445E-03 0.587425E-02 + Hartree pot. SCF incomplete : 0.574065E-07 -0.139925E-06 -0.521683E-07 + Pulay + GGA : -0.129342E+00 -0.517497E-01 0.142367E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : -0.113336E-02 0.184034E-02 0.698650E-01 + atom # 335 + Hellmann-Feynman : 0.122062E+00 0.231682E-01 0.234569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109524E-03 -0.163353E-04 0.191891E-02 + Hartree pot. SCF incomplete : -0.149911E-05 0.337005E-05 0.146499E-05 + Pulay + GGA : -0.122427E+00 -0.234148E-01 -0.236632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.257059E-03 -0.259562E-03 -0.142308E-03 + atom # 336 + Hellmann-Feynman : 0.623285E-01 0.182394E-01 -0.214471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512946E-03 -0.553645E-03 -0.671518E-02 + Hartree pot. SCF incomplete : -0.681712E-06 0.176559E-05 0.695578E-06 + Pulay + GGA : -0.694885E-01 -0.198778E-01 0.218477E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.664783E-02 -0.219029E-02 0.333398E-01 + atom # 337 + Hellmann-Feynman : -0.575936E-01 -0.340720E-01 0.191677E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205022E-03 -0.214162E-03 0.520910E-02 + Hartree pot. SCF incomplete : -0.482376E-06 0.212934E-06 -0.258489E-05 + Pulay + GGA : 0.548705E-01 0.339756E-01 -0.192705E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.251858E-02 -0.310346E-03 -0.507995E-02 + atom # 338 + Hellmann-Feynman : -0.133257E+00 -0.202536E-01 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500109E-03 -0.139308E-03 -0.140247E-02 + Hartree pot. SCF incomplete : -0.892617E-06 0.178226E-06 -0.860767E-06 + Pulay + GGA : 0.127832E+00 0.198274E-01 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.492549E-02 -0.565262E-03 -0.621559E-01 + atom # 339 + Hellmann-Feynman : 0.895078E-02 -0.117138E+00 -0.150805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.483210E-05 0.308681E-05 0.292889E-04 + Hartree pot. SCF incomplete : 0.178914E-05 0.150974E-05 -0.651503E-06 + Pulay + GGA : -0.884874E-02 0.116867E+00 0.152053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.989960E-04 -0.266152E-03 0.127710E-02 + atom # 340 + Hellmann-Feynman : -0.113484E-01 -0.672488E-02 -0.235283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198533E-04 0.152190E-04 -0.143467E-02 + Hartree pot. SCF incomplete : -0.149259E-06 0.142138E-06 -0.168962E-05 + Pulay + GGA : 0.111400E-01 0.776811E-02 0.204598E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.228335E-03 0.105859E-02 -0.321210E-01 + atom # 341 + Hellmann-Feynman : -0.547648E-01 -0.323778E-01 -0.686176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233475E-04 0.174580E-04 -0.235757E-03 + Hartree pot. SCF incomplete : -0.209426E-06 0.476837E-06 -0.158809E-06 + Pulay + GGA : 0.533365E-01 0.314380E-01 0.665842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.145189E-02 -0.921915E-03 -0.205698E-01 + atom # 342 + Hellmann-Feynman : 0.303832E-02 -0.735384E-01 0.423061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.993501E-06 0.834985E-05 0.739873E-04 + Hartree pot. SCF incomplete : 0.130111E-05 0.152919E-05 -0.253099E-05 + Pulay + GGA : -0.295150E-02 0.728859E-01 -0.423219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.891066E-04 -0.642651E-03 -0.865095E-04 + atom # 343 + Hellmann-Feynman : 0.170973E-01 0.181001E-02 0.431795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107742E-04 0.938610E-05 0.125394E-03 + Hartree pot. SCF incomplete : -0.179808E-05 0.379455E-06 0.313122E-06 + Pulay + GGA : -0.168572E-01 -0.109558E-02 -0.426949E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.249120E-03 0.724204E-03 0.497129E-02 + atom # 344 + Hellmann-Feynman : 0.232117E-01 -0.884725E-01 -0.486098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102518E-04 0.190219E-04 -0.784162E-04 + Hartree pot. SCF incomplete : 0.308634E-06 0.644884E-06 -0.899826E-06 + Pulay + GGA : -0.227239E-01 0.877201E-01 0.485078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.498338E-03 -0.732747E-03 -0.109954E-02 + atom # 345 + Hellmann-Feynman : 0.515094E-01 -0.361170E-01 0.780265E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137839E-04 -0.227812E-04 0.177161E-03 + Hartree pot. SCF incomplete : -0.495875E-06 -0.338041E-06 0.292944E-05 + Pulay + GGA : -0.504407E-01 0.354530E-01 -0.770467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.105443E-02 -0.687091E-03 0.997771E-02 + atom # 346 + Hellmann-Feynman : -0.647361E-01 -0.134154E-01 -0.473099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243479E-05 0.167152E-05 -0.157376E-03 + Hartree pot. SCF incomplete : -0.182088E-05 -0.143271E-06 -0.388208E-06 + Pulay + GGA : 0.638633E-01 0.142383E-01 0.468254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.872187E-03 0.824426E-03 -0.500306E-02 + atom # 347 + Hellmann-Feynman : -0.683352E-03 -0.387065E-01 0.132249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155004E-04 0.234809E-04 -0.179752E-03 + Hartree pot. SCF incomplete : -0.370864E-06 0.722314E-06 0.436828E-06 + Pulay + GGA : 0.468523E-03 0.383347E-01 -0.132716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.230700E-03 -0.347584E-03 -0.646648E-03 + atom # 348 + Hellmann-Feynman : 0.101553E+00 -0.665181E-01 -0.142348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444067E-04 -0.212393E-02 0.928350E-02 + Hartree pot. SCF incomplete : -0.464517E-08 0.353196E-06 -0.894517E-06 + Pulay + GGA : -0.983136E-01 0.693428E-01 0.142965E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.328391E-02 0.701138E-03 0.709174E-01 + atom # 349 + Hellmann-Feynman : 0.151377E+00 0.205163E-01 0.322580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733673E-04 0.166936E-04 0.171320E-02 + Hartree pot. SCF incomplete : 0.135930E-06 0.399282E-06 0.140401E-05 + Pulay + GGA : -0.149063E+00 -0.192355E-01 -0.319086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.224030E-02 0.129789E-02 0.520876E-02 + atom # 350 + Hellmann-Feynman : 0.212148E+00 -0.330237E-01 -0.198192E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150435E-02 -0.189913E-02 -0.730257E-02 + Hartree pot. SCF incomplete : 0.103463E-05 0.128010E-05 0.268335E-06 + Pulay + GGA : -0.205007E+00 0.359005E-01 0.203670E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.864600E-02 0.978989E-03 0.474708E-01 + atom # 351 + Hellmann-Feynman : 0.302705E-01 -0.173379E-01 0.182516E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670957E-04 -0.573904E-04 0.536264E-02 + Hartree pot. SCF incomplete : 0.415649E-07 -0.225328E-07 -0.238531E-05 + Pulay + GGA : -0.298880E-01 0.171143E-01 -0.183550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : 0.449711E-03 -0.280984E-03 -0.498330E-02 + atom # 352 + Hellmann-Feynman : -0.480577E-01 0.278562E-01 0.145225E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331307E-03 -0.231948E-03 -0.192193E-02 + Hartree pot. SCF incomplete : -0.376857E-06 0.287284E-06 -0.897954E-06 + Pulay + GGA : 0.458962E-01 -0.266069E-01 -0.145822E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.183063E-02 0.101766E-02 -0.616538E-01 + atom # 353 + Hellmann-Feynman : -0.372383E-02 0.217243E-02 -0.822508E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108493E-04 0.659831E-05 0.489915E-04 + Hartree pot. SCF incomplete : 0.551053E-06 -0.183696E-05 -0.560381E-06 + Pulay + GGA : 0.366081E-02 -0.214051E-02 0.848996E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.733149E-04 0.366864E-04 0.269733E-02 + atom # 354 + Hellmann-Feynman : -0.333105E-01 -0.332554E-01 -0.249214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130045E-04 -0.203205E-04 -0.143081E-02 + Hartree pot. SCF incomplete : -0.217775E-06 0.261852E-06 -0.171182E-05 + Pulay + GGA : 0.313484E-01 0.318798E-01 0.219381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.194933E-02 -0.139562E-02 -0.312656E-01 + atom # 355 + Hellmann-Feynman : 0.420267E-01 -0.242869E-01 -0.662028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166477E-04 -0.941468E-05 -0.237941E-03 + Hartree pot. SCF incomplete : 0.644860E-07 -0.215146E-07 -0.378585E-06 + Pulay + GGA : -0.408369E-01 0.235702E-01 0.640820E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.120649E-02 -0.726155E-03 -0.214465E-01 + atom # 356 + Hellmann-Feynman : 0.851953E-01 -0.491766E-01 0.413958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.791477E-05 -0.468873E-05 0.338827E-04 + Hartree pot. SCF incomplete : 0.293944E-06 -0.139754E-05 -0.169867E-05 + Pulay + GGA : -0.844500E-01 0.487496E-01 -0.413357E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.753478E-03 -0.433128E-03 0.633654E-03 + atom # 357 + Hellmann-Feynman : -0.883941E-02 -0.587846E-01 0.448207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487611E-05 -0.128320E-04 0.138052E-03 + Hartree pot. SCF incomplete : -0.185105E-05 -0.434130E-06 0.238630E-06 + Pulay + GGA : 0.862992E-02 0.581551E-01 -0.442756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.206461E-03 -0.642773E-03 0.558939E-02 + atom # 358 + Hellmann-Feynman : -0.139483E-01 0.804688E-02 -0.385418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136456E-04 -0.808197E-05 -0.720195E-04 + Hartree pot. SCF incomplete : 0.161469E-07 -0.429683E-06 -0.440298E-06 + Pulay + GGA : 0.142077E-01 -0.819682E-02 0.384450E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.273056E-03 -0.158450E-03 -0.104094E-02 + atom # 359 + Hellmann-Feynman : -0.297262E-02 0.173240E-02 0.628857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111058E-04 -0.590441E-05 0.243489E-03 + Hartree pot. SCF incomplete : -0.251707E-06 -0.341477E-05 0.482025E-06 + Pulay + GGA : 0.292786E-02 -0.167466E-02 -0.619364E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.339146E-04 0.484161E-04 0.973642E-02 + atom # 360 + Hellmann-Feynman : -0.323688E-02 -0.254806E-01 -0.377174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201394E-04 0.523826E-06 -0.158256E-03 + Hartree pot. SCF incomplete : -0.148606E-05 -0.348216E-06 -0.860129E-06 + Pulay + GGA : 0.329829E-02 0.252448E-01 0.373383E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.800592E-04 -0.235596E-03 -0.394964E-02 + atom # 361 + Hellmann-Feynman : 0.298223E-01 -0.172029E-01 0.109081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212954E-04 -0.130826E-04 -0.178736E-03 + Hartree pot. SCF incomplete : 0.669482E-08 -0.105482E-06 0.591655E-06 + Pulay + GGA : -0.282592E-01 0.163120E-01 -0.107520E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.158440E-02 -0.904138E-03 0.138312E-02 + atom # 362 + Hellmann-Feynman : 0.425799E-01 -0.246631E-01 -0.144864E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250213E-03 -0.104666E-03 0.596038E-02 + Hartree pot. SCF incomplete : -0.161164E-06 0.455116E-06 -0.190025E-05 + Pulay + GGA : -0.415158E-01 0.240427E-01 0.145447E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.131418E-02 -0.724667E-03 0.642490E-01 + atom # 363 + Hellmann-Feynman : 0.736684E-01 -0.358735E-01 0.269874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828713E-04 0.632291E-06 0.188088E-02 + Hartree pot. SCF incomplete : 0.244309E-06 0.971184E-06 0.140901E-05 + Pulay + GGA : -0.726851E-01 0.355823E-01 -0.269685E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.106638E-02 -0.289562E-03 0.207117E-02 + atom # 364 + Hellmann-Feynman : 0.305439E-01 -0.177214E-01 -0.184940E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118465E-02 -0.665097E-03 -0.721042E-02 + Hartree pot. SCF incomplete : 0.465376E-06 -0.991456E-06 0.175889E-06 + Pulay + GGA : -0.282620E-01 0.164098E-01 0.189766E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.346702E-02 -0.197771E-02 0.410471E-01 + atom # 365 + Hellmann-Feynman : 0.573314E-05 0.350968E-01 0.182514E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277436E-08 0.586649E-04 0.536258E-02 + Hartree pot. SCF incomplete : 0.212635E-06 -0.191500E-06 -0.221116E-05 + Pulay + GGA : -0.592897E-05 -0.346581E-01 -0.183548E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.140311E-07 0.497197E-03 -0.498529E-02 + atom # 366 + Hellmann-Feynman : 0.457536E-01 0.264721E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184309E-03 0.654776E-04 -0.253061E-02 + Hartree pot. SCF incomplete : -0.371257E-07 -0.607543E-07 -0.790856E-06 + Pulay + GGA : -0.442847E-01 -0.256266E-01 -0.145800E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.165321E-02 0.910939E-03 -0.607756E-01 + atom # 367 + Hellmann-Feynman : -0.417115E-05 -0.431939E-02 -0.822527E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339374E-08 -0.121343E-04 0.490012E-04 + Hartree pot. SCF incomplete : 0.323240E-06 0.140953E-06 0.202047E-05 + Pulay + GGA : 0.333581E-05 0.424098E-02 0.848984E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.508703E-06 -0.904036E-04 0.269672E-02 + atom # 368 + Hellmann-Feynman : -0.418684E-05 0.148984E-04 -0.291238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269395E-09 0.218755E-07 -0.141999E-02 + Hartree pot. SCF incomplete : -0.272053E-06 0.424684E-07 -0.147485E-05 + Pulay + GGA : 0.363994E-05 -0.564310E-04 0.262541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.819226E-06 -0.414682E-04 -0.301184E-01 + atom # 369 + Hellmann-Feynman : 0.627242E-01 0.361836E-01 -0.670644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269450E-05 0.181216E-05 -0.222711E-03 + Hartree pot. SCF incomplete : -0.889248E-06 0.274110E-06 0.398441E-06 + Pulay + GGA : -0.617281E-01 -0.356386E-01 0.651494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.997890E-03 0.547073E-03 -0.193717E-01 + atom # 370 + Hellmann-Feynman : -0.325440E-05 0.983527E-01 0.413954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207519E-08 0.939413E-05 0.342181E-04 + Hartree pot. SCF incomplete : 0.494735E-06 0.594923E-06 0.210918E-05 + Pulay + GGA : 0.237726E-05 -0.974918E-01 -0.413356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.380327E-06 0.870866E-03 0.634082E-03 + atom # 371 + Hellmann-Feynman : 0.611534E-06 0.237271E-06 0.364611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145318E-08 0.218106E-06 0.138085E-03 + Hartree pot. SCF incomplete : -0.253398E-07 0.108646E-05 0.235895E-06 + Pulay + GGA : -0.118751E-05 -0.118245E-05 -0.359499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.602774E-06 0.359385E-06 0.524975E-02 + atom # 372 + Hellmann-Feynman : 0.487062E-02 0.282908E-02 -0.375884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151223E-04 -0.884407E-05 -0.753118E-04 + Hartree pot. SCF incomplete : 0.290347E-06 0.867775E-06 -0.136900E-06 + Pulay + GGA : -0.473933E-02 -0.275268E-02 0.375500E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : 0.116449E-03 0.684255E-04 -0.459561E-03 + atom # 373 + Hellmann-Feynman : -0.395098E-05 -0.339855E-02 0.628844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702039E-08 0.134901E-04 0.242978E-03 + Hartree pot. SCF incomplete : -0.139620E-06 0.799488E-06 0.205995E-05 + Pulay + GGA : 0.282771E-05 0.337305E-02 -0.619354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.125587E-05 -0.112037E-04 0.973434E-02 + atom # 374 + Hellmann-Feynman : -0.130926E-05 -0.298172E-04 -0.328139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387766E-08 -0.349100E-06 -0.146825E-03 + Hartree pot. SCF incomplete : 0.147582E-06 0.162175E-05 -0.613765E-06 + Pulay + GGA : 0.769804E-06 0.289528E-04 0.322471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.395752E-06 0.408258E-06 -0.581518E-02 + atom # 375 + Hellmann-Feynman : 0.291517E-01 0.168153E-01 0.924574E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131960E-04 -0.809457E-05 -0.165742E-03 + Hartree pot. SCF incomplete : 0.107751E-05 0.161753E-05 0.646964E-06 + Pulay + GGA : -0.288561E-01 -0.166354E-01 -0.908338E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.283519E-03 0.173401E-03 0.145851E-02 + atom # 376 + Hellmann-Feynman : -0.108688E-04 0.490209E-01 -0.144866E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182256E-06 0.330087E-03 0.596920E-02 + Hartree pot. SCF incomplete : -0.920068E-08 0.209412E-06 -0.278077E-07 + Pulay + GGA : -0.170587E-05 -0.477882E-01 0.145448E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.124016E-04 0.156305E-02 0.642452E-01 + atom # 377 + Hellmann-Feynman : -0.126274E-04 -0.217387E-04 0.338784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.544940E-07 0.127725E-05 0.190183E-02 + Hartree pot. SCF incomplete : -0.261973E-06 -0.145953E-05 0.153028E-05 + Pulay + GGA : 0.922290E-05 0.624245E-04 -0.337238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.372094E-05 0.405035E-04 0.344901E-02 + atom # 378 + Hellmann-Feynman : 0.283813E-01 0.162287E-01 -0.178354E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176303E-03 0.120073E-03 -0.627807E-02 + Hartree pot. SCF incomplete : 0.380234E-06 -0.151132E-05 0.252203E-05 + Pulay + GGA : -0.273281E-01 -0.156273E-01 0.182714E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.122993E-02 0.719971E-03 0.373254E-01 + atom # 379 + Hellmann-Feynman : -0.584396E-01 -0.325992E-01 0.191680E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.667253E-04 0.256269E-03 0.520887E-02 + Hartree pot. SCF incomplete : -0.110901E-06 -0.211236E-06 -0.269899E-05 + Pulay + GGA : 0.569972E-01 0.302832E-01 -0.192709E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.150920E-02 -0.205995E-02 -0.508060E-02 + atom # 380 + Hellmann-Feynman : -0.369767E-05 -0.553513E-01 0.145226E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285504E-07 0.341505E-03 -0.192141E-02 + Hartree pot. SCF incomplete : 0.382019E-07 -0.469137E-06 -0.951633E-06 + Pulay + GGA : 0.401621E-05 0.528518E-01 -0.145823E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.328189E-06 -0.215847E-02 -0.616505E-01 + atom # 381 + Hellmann-Feynman : -0.969942E-01 0.663102E-01 -0.150807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200708E-06 -0.511313E-05 0.293989E-04 + Hartree pot. SCF incomplete : 0.756768E-06 0.771169E-06 -0.756287E-06 + Pulay + GGA : 0.968184E-01 -0.660955E-01 0.152055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.175231E-03 0.210379E-03 0.127674E-02 + atom # 382 + Hellmann-Feynman : -0.454294E-01 -0.121993E-01 -0.249197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110366E-04 0.213787E-04 -0.143074E-02 + Hartree pot. SCF incomplete : -0.175319E-06 -0.214763E-06 -0.148894E-05 + Pulay + GGA : 0.432940E-01 0.111242E-01 0.219363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.214668E-02 -0.105395E-02 -0.312667E-01 + atom # 383 + Hellmann-Feynman : -0.494794E-05 0.485279E-01 -0.662029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233537E-08 0.193470E-04 -0.238046E-03 + Hartree pot. SCF incomplete : 0.149897E-06 -0.531270E-06 -0.698645E-06 + Pulay + GGA : 0.492468E-05 -0.471821E-01 0.640822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : 0.124303E-06 0.136464E-02 -0.214464E-01 + atom # 384 + Hellmann-Feynman : -0.621598E-01 0.393755E-01 0.423056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766146E-05 -0.293586E-05 0.744050E-04 + Hartree pot. SCF incomplete : 0.104475E-05 0.239189E-06 -0.263733E-05 + Pulay + GGA : 0.616384E-01 -0.389722E-01 -0.423216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.512734E-03 0.400604E-03 -0.879211E-04 + atom # 385 + Hellmann-Feynman : -0.553376E-01 0.217142E-01 0.448219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881544E-05 0.107455E-04 0.138029E-03 + Hartree pot. SCF incomplete : -0.110819E-05 -0.192144E-06 0.901778E-06 + Pulay + GGA : 0.546878E-01 -0.215840E-01 -0.442768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.659751E-03 0.140834E-03 0.559023E-02 + atom # 386 + Hellmann-Feynman : 0.842945E-07 -0.161169E-01 -0.385412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396178E-08 0.157523E-04 -0.720624E-04 + Hartree pot. SCF incomplete : 0.229916E-06 -0.109635E-05 -0.290338E-05 + Pulay + GGA : 0.495223E-08 0.164177E-01 0.384446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.315201E-06 0.315378E-03 -0.104109E-02 + atom # 387 + Hellmann-Feynman : -0.553383E-02 0.626565E-01 0.780299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267084E-04 0.951786E-06 0.177854E-03 + Hartree pot. SCF incomplete : -0.292503E-06 0.100453E-05 -0.506020E-06 + Pulay + GGA : 0.546926E-02 -0.613634E-01 -0.770498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.915673E-04 0.129511E-02 0.997907E-02 + atom # 388 + Hellmann-Feynman : -0.237092E-01 0.994243E-02 -0.377157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109382E-04 0.168432E-04 -0.158470E-03 + Hartree pot. SCF incomplete : -0.103949E-05 0.388027E-07 -0.792472E-07 + Pulay + GGA : 0.235342E-01 -0.977295E-02 0.373366E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.165069E-03 0.186360E-03 -0.394940E-02 + atom # 389 + Hellmann-Feynman : 0.242416E-05 0.344716E-01 0.109091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351307E-08 0.243240E-04 -0.178304E-03 + Hartree pot. SCF incomplete : 0.140793E-06 -0.113019E-05 -0.269162E-05 + Pulay + GGA : -0.222084E-05 -0.326549E-01 -0.107527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.340598E-06 0.183990E-02 0.138321E-02 + atom # 390 + Hellmann-Feynman : -0.655334E-02 0.121219E+00 -0.142349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187318E-02 0.118007E-02 0.929047E-02 + Hartree pot. SCF incomplete : 0.434328E-06 -0.493561E-06 -0.211966E-05 + Pulay + GGA : 0.106441E-01 -0.119899E+00 0.142966E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.221801E-02 0.249943E-02 0.709209E-01 + atom # 391 + Hellmann-Feynman : 0.582187E-02 0.816936E-01 0.269907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401812E-04 0.725441E-04 0.187996E-02 + Hartree pot. SCF incomplete : -0.741819E-06 0.632784E-06 0.140726E-05 + Pulay + GGA : -0.561249E-02 -0.806377E-01 -0.269715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.248814E-03 0.112913E-02 0.207299E-02 + atom # 392 + Hellmann-Feynman : 0.345591E-04 0.350630E-01 -0.184936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106856E-06 0.137396E-02 -0.721023E-02 + Hartree pot. SCF incomplete : 0.585588E-06 -0.405736E-06 0.210523E-05 + Pulay + GGA : -0.230478E-04 -0.324401E-01 0.189762E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.122037E-04 0.399639E-02 0.410484E-01 + atom # 393 + Hellmann-Feynman : -0.159916E-01 -0.110249E+00 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522878E-04 0.253103E-03 0.490322E-02 + Hartree pot. SCF incomplete : -0.708058E-06 -0.431490E-06 -0.255255E-05 + Pulay + GGA : 0.146161E-01 0.105642E+00 -0.201225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.132389E-02 -0.435447E-02 -0.446490E-02 + atom # 394 + Hellmann-Feynman : -0.842548E-01 -0.105107E+00 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164759E-03 0.441128E-03 -0.140218E-02 + Hartree pot. SCF incomplete : -0.349267E-06 -0.880228E-06 -0.752302E-06 + Pulay + GGA : 0.811741E-01 0.100619E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.291626E-02 -0.404770E-02 -0.621572E-01 + atom # 395 + Hellmann-Feynman : 0.923113E-01 -0.534927E-01 -0.280135E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246281E-04 0.284566E-05 0.301648E-04 + Hartree pot. SCF incomplete : -0.228833E-06 0.988570E-06 0.108213E-05 + Pulay + GGA : -0.921923E-01 0.534316E-01 0.306534E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.940769E-04 -0.572531E-04 0.267109E-02 + atom # 396 + Hellmann-Feynman : -0.115057E-01 -0.645001E-02 -0.235279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325337E-05 -0.249257E-04 -0.143474E-02 + Hartree pot. SCF incomplete : -0.490827E-07 -0.753468E-06 -0.133961E-05 + Pulay + GGA : 0.123425E-01 0.568468E-02 0.204593E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.839980E-03 -0.791002E-03 -0.321223E-01 + atom # 397 + Hellmann-Feynman : -0.554103E-01 -0.312950E-01 -0.686173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316400E-05 -0.285249E-04 -0.235704E-03 + Hartree pot. SCF incomplete : 0.500745E-07 -0.635649E-06 0.574886E-06 + Pulay + GGA : 0.539078E-01 0.304816E-01 0.665837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149931E-02 -0.842468E-03 -0.205702E-01 + atom # 398 + Hellmann-Feynman : 0.108206E+00 -0.823899E-02 0.508726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914975E-05 0.468684E-05 0.767858E-04 + Hartree pot. SCF incomplete : -0.631315E-08 0.116126E-05 -0.494499E-06 + Pulay + GGA : -0.107863E+00 0.830707E-02 -0.507488E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.334641E-03 0.739313E-04 0.131360E-02 + atom # 399 + Hellmann-Feynman : 0.101094E-01 0.139138E-01 0.431782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133163E-04 0.487948E-05 0.124925E-03 + Hartree pot. SCF incomplete : -0.668325E-06 0.134020E-06 0.759751E-06 + Pulay + GGA : -0.937063E-02 -0.140633E-01 -0.426937E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.751467E-03 -0.144473E-03 0.497081E-02 + atom # 400 + Hellmann-Feynman : -0.650414E-01 0.643419E-01 -0.486077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216522E-04 -0.571919E-06 -0.782308E-04 + Hartree pot. SCF incomplete : -0.418643E-06 0.216764E-05 0.140161E-05 + Pulay + GGA : 0.646350E-01 -0.635469E-01 0.485055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.385170E-03 0.796602E-03 -0.109888E-02 + atom # 401 + Hellmann-Feynman : -0.836557E-01 0.418517E-01 0.793776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249723E-04 -0.132134E-04 0.218140E-03 + Hartree pot. SCF incomplete : 0.299054E-05 0.237480E-05 0.130820E-05 + Pulay + GGA : 0.799568E-01 -0.433779E-01 -0.791822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.372081E-02 -0.153712E-02 0.217413E-02 + atom # 402 + Hellmann-Feynman : -0.439685E-01 -0.493470E-01 -0.473120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298190E-05 0.877673E-06 -0.157582E-03 + Hartree pot. SCF incomplete : -0.894583E-06 0.183177E-07 -0.342267E-06 + Pulay + GGA : 0.442450E-01 0.481808E-01 0.468276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.278584E-03 -0.116523E-02 -0.500130E-02 + atom # 403 + Hellmann-Feynman : -0.338734E-01 0.187613E-01 0.132239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134436E-04 -0.253288E-04 -0.178684E-03 + Hartree pot. SCF incomplete : -0.103556E-05 0.148774E-05 0.210077E-05 + Pulay + GGA : 0.334361E-01 -0.187493E-01 -0.132708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.424885E-03 -0.117895E-04 -0.645880E-03 + atom # 404 + Hellmann-Feynman : 0.164617E+00 0.292672E+00 -0.147386E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115421E-02 0.428080E-02 0.359718E-02 + Hartree pot. SCF incomplete : 0.733689E-07 0.596208E-06 -0.738801E-06 + Pulay + GGA : -0.186744E+00 -0.322839E+00 0.147948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.209723E-01 -0.258854E-01 0.598408E-01 + atom # 405 + Hellmann-Feynman : 0.934297E-01 0.120819E+00 0.322582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231532E-04 -0.687910E-04 0.171397E-02 + Hartree pot. SCF incomplete : -0.665924E-06 -0.331952E-06 0.996961E-06 + Pulay + GGA : -0.911974E-01 -0.119399E+00 -0.319090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.220849E-02 0.135081E-02 0.520697E-02 + atom # 406 + Hellmann-Feynman : 0.776255E-01 0.200250E+00 -0.198170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.950182E-03 0.228888E-02 -0.739452E-02 + Hartree pot. SCF incomplete : 0.116112E-05 0.400586E-05 0.284640E-05 + Pulay + GGA : -0.715092E-01 -0.195549E+00 0.203655E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.516725E-02 0.699337E-02 0.474628E-01 + atom # 407 + Hellmann-Feynman : -0.103628E+00 0.415249E-01 0.200285E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261839E-03 -0.109626E-03 0.490342E-02 + Hartree pot. SCF incomplete : -0.731424E-06 -0.461815E-06 -0.234314E-05 + Pulay + GGA : 0.989526E-01 -0.404180E-01 -0.201222E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.441426E-02 0.996818E-03 -0.446532E-02 + atom # 408 + Hellmann-Feynman : -0.464624E-01 -0.266789E-01 0.145064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466931E-03 0.228567E-03 -0.951232E-03 + Hartree pot. SCF incomplete : -0.837136E-06 -0.495657E-06 -0.538662E-06 + Pulay + GGA : 0.435616E-01 0.250014E-01 -0.145647E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.243466E-02 -0.144938E-02 -0.592565E-01 + atom # 409 + Hellmann-Feynman : -0.158513E-03 0.106683E+00 -0.280012E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101292E-04 -0.220783E-04 0.301734E-04 + Hartree pot. SCF incomplete : 0.243531E-06 -0.807038E-06 0.106803E-05 + Pulay + GGA : 0.172018E-03 -0.106560E+00 0.306421E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.361876E-05 0.100439E-03 0.267212E-02 + atom # 410 + Hellmann-Feynman : -0.741958E-01 -0.428108E-01 -0.243146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775537E-05 -0.455074E-05 -0.145321E-02 + Hartree pot. SCF incomplete : -0.572383E-06 -0.275905E-06 -0.159480E-05 + Pulay + GGA : 0.720104E-01 0.415069E-01 0.211783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.219374E-02 -0.130867E-02 -0.328179E-01 + atom # 411 + Hellmann-Feynman : 0.133001E-01 0.767225E-02 -0.686037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181585E-04 -0.103194E-04 -0.235246E-03 + Hartree pot. SCF incomplete : -0.269284E-06 -0.366337E-06 0.648833E-06 + Pulay + GGA : -0.135555E-01 -0.784922E-02 0.664635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.273891E-03 -0.187654E-03 -0.216364E-01 + atom # 412 + Hellmann-Feynman : 0.469895E-01 0.978380E-01 0.508727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438288E-06 -0.101704E-04 0.768581E-04 + Hartree pot. SCF incomplete : 0.334816E-06 -0.114390E-05 -0.534325E-06 + Pulay + GGA : -0.467590E-01 -0.975710E-01 -0.507487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.230415E-03 0.255703E-03 0.131565E-02 + atom # 413 + Hellmann-Feynman : 0.246953E-01 0.142579E-01 0.434982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940985E-05 0.557008E-05 0.142672E-03 + Hartree pot. SCF incomplete : 0.337088E-06 -0.149674E-05 0.538504E-06 + Pulay + GGA : -0.248894E-01 -0.143686E-01 -0.429097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.184309E-03 -0.106628E-03 0.602768E-02 + atom # 414 + Hellmann-Feynman : 0.522397E-01 0.301762E-01 -0.514366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498447E-05 0.273011E-05 -0.861437E-04 + Hartree pot. SCF incomplete : 0.758902E-06 -0.373122E-06 -0.197834E-06 + Pulay + GGA : -0.521472E-01 -0.301225E-01 0.513399E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.981949E-04 0.560858E-04 -0.105396E-02 + atom # 415 + Hellmann-Feynman : -0.560666E-02 -0.933587E-01 0.793823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258469E-04 -0.142240E-04 0.215991E-03 + Hartree pot. SCF incomplete : 0.231641E-05 0.134621E-05 0.195107E-05 + Pulay + GGA : 0.241339E-02 0.909604E-01 -0.791865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.321681E-02 -0.241113E-02 0.217661E-02 + atom # 416 + Hellmann-Feynman : -0.245235E-01 -0.141405E-01 -0.487991E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177681E-05 -0.131479E-05 -0.186966E-03 + Hartree pot. SCF incomplete : -0.567146E-07 -0.185373E-05 -0.612988E-06 + Pulay + GGA : 0.246600E-01 0.142227E-01 0.482755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.134658E-03 0.790077E-04 -0.542328E-02 + atom # 417 + Hellmann-Feynman : 0.912498E-01 0.527023E-01 0.373327E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.662928E-05 0.342890E-05 -0.177867E-03 + Hartree pot. SCF incomplete : 0.328510E-06 -0.111985E-05 -0.384355E-06 + Pulay + GGA : -0.909965E-01 -0.525438E-01 -0.390275E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.260256E-03 0.160763E-03 -0.187313E-02 + atom # 418 + Hellmann-Feynman : 0.335893E+00 -0.404600E-02 -0.147388E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.425861E-02 -0.106139E-02 0.356164E-02 + Hartree pot. SCF incomplete : 0.859003E-06 -0.603139E-06 -0.147772E-05 + Pulay + GGA : -0.372974E+00 0.318251E-04 0.147951E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.328213E-01 -0.507617E-02 0.598574E-01 + atom # 419 + Hellmann-Feynman : -0.330453E-02 -0.195367E-02 0.402557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.744778E-04 0.451275E-04 0.192937E-02 + Hartree pot. SCF incomplete : 0.425050E-06 -0.161231E-05 0.100304E-05 + Pulay + GGA : -0.323601E-02 -0.177789E-02 -0.411578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.646564E-02 -0.368804E-02 -0.709042E-02 + atom # 420 + Hellmann-Feynman : 0.618819E+00 0.357096E+00 -0.132757E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164619E-02 -0.939969E-03 -0.330364E-02 + Hartree pot. SCF incomplete : 0.162817E-05 0.143302E-05 0.251440E-06 + Pulay + GGA : -0.640319E+00 -0.369483E+00 0.131555E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.231440E-01 -0.133261E-01 -0.153291E-01 + atom # 421 + Hellmann-Feynman : -0.120167E+00 0.695305E-01 0.192366E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230659E-03 -0.151937E-03 0.490780E-02 + Hartree pot. SCF incomplete : -0.766413E-06 0.603519E-06 -0.210211E-05 + Pulay + GGA : 0.114591E+00 -0.663148E-01 -0.193512E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.534611E-02 0.306434E-02 -0.655577E-02 + atom # 422 + Hellmann-Feynman : -0.464351E-01 0.269086E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406525E-03 -0.275542E-03 0.382695E-04 + Hartree pot. SCF incomplete : -0.546012E-06 0.429284E-06 -0.870886E-06 + Pulay + GGA : 0.441500E-01 -0.255911E-01 -0.146490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.187913E-02 0.104234E-02 -0.577266E-01 + atom # 423 + Hellmann-Feynman : 0.494080E-01 -0.285225E-01 0.326903E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170960E-04 0.102037E-04 0.272378E-04 + Hartree pot. SCF incomplete : -0.824821E-07 0.641849E-06 0.105160E-05 + Pulay + GGA : -0.497174E-01 0.286935E-01 -0.584969E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.326518E-03 0.181924E-03 0.271235E-02 + atom # 424 + Hellmann-Feynman : -0.630878E-01 -0.165064E-01 -0.184237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232853E-04 0.141704E-05 -0.145320E-02 + Hartree pot. SCF incomplete : -0.608241E-06 -0.141933E-06 -0.174869E-05 + Pulay + GGA : 0.596154E-01 0.150534E-01 0.154180E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.349630E-02 -0.145179E-02 -0.315118E-01 + atom # 425 + Hellmann-Feynman : -0.837408E-01 0.483116E-01 -0.756326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542489E-05 -0.292724E-05 -0.238150E-03 + Hartree pot. SCF incomplete : -0.147152E-06 0.553441E-06 -0.244261E-06 + Pulay + GGA : 0.808329E-01 -0.466638E-01 0.730148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.290259E-02 0.164542E-02 -0.264169E-01 + atom # 426 + Hellmann-Feynman : 0.124921E+00 -0.721471E-01 0.523989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109765E-04 0.634027E-05 0.785582E-04 + Hartree pot. SCF incomplete : -0.101717E-06 0.772252E-06 -0.925790E-06 + Pulay + GGA : -0.123815E+00 0.715089E-01 -0.522936E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.109440E-02 -0.631089E-03 0.113109E-02 + atom # 427 + Hellmann-Feynman : -0.145229E-02 0.159272E-01 0.456451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102197E-04 -0.485179E-05 0.139388E-03 + Hartree pot. SCF incomplete : -0.200727E-06 -0.315133E-07 0.369102E-07 + Pulay + GGA : 0.133767E-02 -0.162366E-01 -0.451045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.104602E-03 -0.314218E-03 0.554504E-02 + atom # 428 + Hellmann-Feynman : -0.436248E-01 0.251761E-01 -0.544690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169122E-05 0.884726E-06 -0.962484E-04 + Hartree pot. SCF incomplete : 0.150216E-07 0.166151E-06 -0.962778E-06 + Pulay + GGA : 0.437446E-01 -0.252474E-01 0.542504E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.118207E-03 -0.701690E-04 -0.228351E-02 + atom # 429 + Hellmann-Feynman : -0.146253E-01 0.841990E-02 0.827298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840492E-05 0.425698E-05 0.165767E-03 + Hartree pot. SCF incomplete : -0.297332E-06 0.598834E-06 0.357504E-05 + Pulay + GGA : 0.128926E-01 -0.739579E-02 -0.823425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.174142E-02 0.102896E-02 0.404178E-02 + atom # 430 + Hellmann-Feynman : 0.672179E-01 -0.221397E-01 -0.509799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196680E-04 -0.135115E-04 -0.181744E-03 + Hartree pot. SCF incomplete : -0.435961E-06 0.155877E-06 -0.743008E-06 + Pulay + GGA : -0.667204E-01 0.216674E-01 0.504483E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.516795E-03 -0.485688E-03 -0.549850E-02 + atom # 431 + Hellmann-Feynman : -0.387940E-01 0.224207E-01 0.103943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248624E-04 -0.150144E-04 -0.169277E-03 + Hartree pot. SCF incomplete : -0.428169E-06 0.601654E-07 0.918877E-07 + Pulay + GGA : 0.384860E-01 -0.222309E-01 -0.103154E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.283629E-03 0.174873E-03 0.619355E-03 + atom # 432 + Hellmann-Feynman : 0.986230E+00 -0.569355E+00 -0.136585E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.358882E-02 -0.204617E-02 0.274603E-02 + Hartree pot. SCF incomplete : 0.115480E-05 -0.899092E-06 -0.106498E-05 + Pulay + GGA : -0.960920E+00 0.554786E+00 0.137618E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : 0.289002E-01 -0.166162E-01 0.106096E+00 + atom # 433 + Hellmann-Feynman : -0.318711E+00 -0.104021E+00 0.229215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765517E-04 -0.325279E-03 0.194969E-02 + Hartree pot. SCF incomplete : 0.632757E-07 -0.402628E-06 0.157353E-05 + Pulay + GGA : 0.305442E+00 0.100220E+00 -0.256416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.133460E-01 -0.412705E-02 -0.252500E-01 + atom # 434 + Hellmann-Feynman : -0.250469E+00 0.144098E+00 -0.280220E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198909E-02 -0.113344E-02 -0.134406E-01 + Hartree pot. SCF incomplete : -0.311497E-06 -0.958959E-07 -0.426166E-06 + Pulay + GGA : 0.235599E+00 -0.135505E+00 0.275120E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.128816E-01 0.745962E-02 -0.644413E-01 + atom # 435 + Hellmann-Feynman : 0.841661E-03 0.671226E-01 0.191679E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271825E-03 -0.986085E-04 0.520894E-02 + Hartree pot. SCF incomplete : -0.240264E-06 0.297675E-06 -0.255498E-05 + Pulay + GGA : -0.212317E-02 -0.647207E-01 -0.192707E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.100993E-02 0.230357E-02 -0.508024E-02 + atom # 436 + Hellmann-Feynman : -0.490201E-01 0.125691E+00 0.144576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335251E-03 -0.424392E-03 -0.140243E-02 + Hartree pot. SCF incomplete : -0.618997E-06 0.830342E-06 -0.633418E-06 + Pulay + GGA : 0.466752E-01 -0.120778E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.201028E-02 0.448913E-02 -0.621569E-01 + atom # 437 + Hellmann-Feynman : 0.105909E+00 0.508030E-01 -0.150822E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456993E-05 0.338738E-05 0.294005E-04 + Hartree pot. SCF incomplete : 0.154646E-06 0.168180E-06 0.812867E-06 + Pulay + GGA : -0.105630E+00 -0.507694E-01 0.152069E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.274296E-03 0.371459E-04 0.127732E-02 + atom # 438 + Hellmann-Feynman : 0.304790E-02 -0.177517E-02 -0.146254E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158031E-04 0.903421E-05 -0.144345E-02 + Hartree pot. SCF incomplete : -0.679267E-06 0.186967E-06 -0.199309E-05 + Pulay + GGA : -0.335118E-02 0.190753E-02 0.120250E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.319756E-03 0.141575E-03 -0.274497E-01 + atom # 439 + Hellmann-Feynman : 0.627468E-03 0.635883E-01 -0.686178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265307E-04 0.118265E-04 -0.235838E-03 + Hartree pot. SCF incomplete : -0.309678E-06 0.108430E-06 0.239777E-07 + Pulay + GGA : -0.554137E-03 -0.619256E-01 0.665843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : 0.464912E-04 0.167468E-02 -0.205703E-01 + atom # 440 + Hellmann-Feynman : 0.651699E-01 0.341083E-01 0.423056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.664874E-05 -0.494543E-05 0.740951E-04 + Hartree pot. SCF incomplete : 0.126662E-07 -0.198595E-06 0.219328E-06 + Pulay + GGA : -0.645611E-01 -0.338578E-01 -0.423217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.602195E-03 0.245281E-03 -0.868689E-04 + atom # 441 + Hellmann-Feynman : 0.546792E-01 -0.315865E-01 0.474375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140823E-04 -0.812914E-05 0.140443E-03 + Hartree pot. SCF incomplete : 0.162594E-06 0.109714E-05 -0.441820E-06 + Pulay + GGA : -0.548990E-01 0.317114E-01 -0.468950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.205583E-03 0.117889E-03 0.556418E-02 + atom # 442 + Hellmann-Feynman : 0.882419E-01 0.241348E-01 -0.486067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113952E-04 -0.188397E-04 -0.783900E-04 + Hartree pot. SCF incomplete : -0.204652E-06 -0.905599E-06 -0.656381E-06 + Pulay + GGA : -0.873471E-01 -0.241804E-01 0.485047E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.883232E-03 -0.654303E-04 -0.109862E-02 + atom # 443 + Hellmann-Feynman : 0.570335E-01 -0.265249E-01 0.780277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128337E-04 0.235929E-04 0.177622E-03 + Hartree pot. SCF incomplete : -0.135519E-06 -0.335198E-05 0.182079E-05 + Pulay + GGA : -0.558998E-01 0.259760E-01 -0.770476E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.114638E-02 -0.528621E-03 0.998050E-02 + atom # 444 + Hellmann-Feynman : -0.165798E-01 0.955141E-02 -0.488272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174651E-04 0.958062E-05 -0.153275E-03 + Hartree pot. SCF incomplete : 0.101922E-06 0.135766E-05 -0.117696E-05 + Pulay + GGA : 0.163538E-01 -0.942234E-02 0.482292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.243441E-03 0.140007E-03 -0.613388E-02 + atom # 445 + Hellmann-Feynman : 0.331815E-01 0.199389E-01 0.132243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289763E-04 0.580597E-06 -0.179791E-03 + Hartree pot. SCF incomplete : -0.310629E-06 -0.370896E-06 0.362885E-06 + Pulay + GGA : -0.329581E-01 -0.195511E-01 -0.132711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.194058E-03 0.388052E-03 -0.647313E-03 + atom # 446 + Hellmann-Feynman : 0.108197E+00 -0.549505E-01 -0.142351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188787E-02 0.110129E-02 0.927748E-02 + Hartree pot. SCF incomplete : -0.730437E-06 0.213505E-06 -0.152922E-05 + Pulay + GGA : -0.109028E+00 0.507060E-01 0.142967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.105683E-02 -0.314301E-02 0.709337E-01 + atom # 447 + Hellmann-Feynman : 0.920868E-01 -0.531739E-01 0.277062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299938E-03 0.172050E-03 0.160320E-02 + Hartree pot. SCF incomplete : -0.180563E-05 -0.826047E-06 0.150560E-05 + Pulay + GGA : -0.888871E-01 0.513684E-01 -0.274080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.289795E-02 -0.163432E-02 0.458627E-02 + atom # 448 + Hellmann-Feynman : 0.134799E+00 -0.167224E+00 -0.198181E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240537E-02 -0.353139E-03 -0.733124E-02 + Hartree pot. SCF incomplete : 0.453100E-06 -0.131361E-05 0.296718E-06 + Pulay + GGA : -0.133692E+00 0.159650E+00 0.203659E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.351302E-02 -0.792907E-02 0.474480E-01 + atom # 449 + Hellmann-Feynman : 0.580685E-01 0.336704E-01 0.201202E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127281E-04 -0.114490E-04 0.524919E-02 + Hartree pot. SCF incomplete : -0.479690E-07 -0.167120E-06 -0.224374E-05 + Pulay + GGA : -0.555291E-01 -0.322077E-01 -0.201715E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.255201E-02 0.145106E-02 0.109529E-03 + atom # 450 + Hellmann-Feynman : -0.753071E-01 0.116995E+00 0.142036E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125963E-03 -0.294233E-03 -0.252184E-02 + Hartree pot. SCF incomplete : -0.129285E-06 0.361821E-06 -0.117975E-05 + Pulay + GGA : 0.726442E-01 -0.113219E+00 -0.142751E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.253703E-02 0.348176E-02 -0.740338E-01 + atom # 451 + Hellmann-Feynman : 0.778982E-01 0.449652E-01 -0.117959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.584210E-05 0.384393E-05 0.351079E-04 + Hartree pot. SCF incomplete : -0.564079E-06 0.229138E-06 0.923648E-06 + Pulay + GGA : -0.770186E-01 -0.444642E-01 0.119484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.884944E-03 0.505023E-03 0.156120E-02 + atom # 452 + Hellmann-Feynman : 0.121294E-01 0.454633E-01 -0.249171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240092E-04 -0.117521E-05 -0.143075E-02 + Hartree pot. SCF incomplete : -0.194168E-06 0.614078E-06 -0.125782E-05 + Pulay + GGA : -0.119573E-01 -0.431413E-01 0.219338E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : 0.195869E-03 0.232148E-02 -0.312655E-01 + atom # 453 + Hellmann-Feynman : 0.347556E-01 -0.454021E-02 -0.679630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.567702E-05 0.765538E-05 -0.219543E-03 + Hartree pot. SCF incomplete : -0.769411E-07 0.202038E-06 0.789072E-06 + Pulay + GGA : -0.336877E-01 0.456859E-02 0.659868E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.107348E-02 0.362354E-04 -0.199809E-01 + atom # 454 + Hellmann-Feynman : 0.500245E-01 0.288806E-01 0.413379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169458E-04 0.983078E-05 0.513459E-04 + Hartree pot. SCF incomplete : -0.618153E-06 0.295825E-06 0.840348E-06 + Pulay + GGA : -0.493894E-01 -0.285133E-01 -0.413114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.651446E-03 0.377469E-03 0.317458E-03 + atom # 455 + Hellmann-Feynman : 0.464807E-01 0.370583E-01 0.448212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136529E-04 0.242124E-05 0.138072E-03 + Hartree pot. SCF incomplete : -0.820417E-06 0.163395E-06 0.977922E-06 + Pulay + GGA : -0.460402E-01 -0.365597E-01 -0.442761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.453380E-03 0.501157E-03 0.559011E-02 + atom # 456 + Hellmann-Feynman : 0.744860E-01 -0.473502E-01 -0.405061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228816E-05 0.362773E-05 -0.732589E-04 + Hartree pot. SCF incomplete : -0.232501E-06 -0.115103E-05 0.266568E-05 + Pulay + GGA : -0.734941E-01 0.473632E-01 0.404662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.989322E-03 0.155344E-04 -0.469931E-03 + atom # 457 + Hellmann-Feynman : 0.112487E-01 0.651630E-02 0.596077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458692E-04 0.268743E-04 0.260608E-03 + Hartree pot. SCF incomplete : 0.109106E-06 0.171018E-06 0.269601E-05 + Pulay + GGA : -0.114641E-01 -0.661170E-02 -0.586065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.169389E-03 -0.683553E-04 0.102752E-01 + atom # 458 + Hellmann-Feynman : 0.204518E-01 0.155509E-01 -0.377163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920296E-05 -0.184813E-04 -0.158492E-03 + Hartree pot. SCF incomplete : -0.626898E-06 0.411438E-06 -0.245689E-06 + Pulay + GGA : -0.202155E-01 -0.154830E-01 0.373374E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.244960E-03 0.497813E-04 -0.394781E-02 + atom # 459 + Hellmann-Feynman : 0.522862E-01 -0.864195E-02 0.211740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180849E-04 0.258714E-04 -0.147876E-03 + Hartree pot. SCF incomplete : -0.138496E-05 -0.704986E-06 0.251870E-05 + Pulay + GGA : -0.518024E-01 0.812200E-02 -0.208323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.500506E-03 -0.494792E-03 0.327182E-02 + atom # 460 + Hellmann-Feynman : 0.103036E+00 0.593489E-01 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135271E-03 0.117368E-03 0.615584E-02 + Hartree pot. SCF incomplete : -0.326454E-06 0.318004E-06 0.538214E-06 + Pulay + GGA : -0.102402E+00 -0.589738E-01 0.142980E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.768609E-03 0.492823E-03 0.694402E-01 + atom # 461 + Hellmann-Feynman : 0.678452E-01 -0.459164E-01 0.269884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.423470E-04 -0.703636E-04 0.188107E-02 + Hartree pot. SCF incomplete : 0.664108E-06 -0.663597E-06 0.116936E-05 + Pulay + GGA : -0.670729E-01 0.452646E-01 -0.269693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.815332E-03 -0.722832E-03 0.207295E-02 + atom # 462 + Hellmann-Feynman : -0.115985E-02 0.163833E-01 -0.192295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707071E-03 0.272645E-03 -0.637498E-02 + Hartree pot. SCF incomplete : 0.248926E-05 -0.291016E-06 0.493406E-06 + Pulay + GGA : 0.706163E-03 -0.176037E-01 0.196879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.255870E-03 -0.948126E-03 0.394654E-01 + atom # 463 + Hellmann-Feynman : 0.584401E-01 -0.325971E-01 0.191680E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.667046E-04 0.256290E-03 0.520887E-02 + Hartree pot. SCF incomplete : 0.284226E-06 -0.476783E-06 -0.271204E-05 + Pulay + GGA : -0.569974E-01 0.302816E-01 -0.192709E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.150969E-02 -0.205971E-02 -0.508056E-02 + atom # 464 + Hellmann-Feynman : 0.636079E-01 -0.123555E+00 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156584E-03 0.194804E-03 -0.252165E-02 + Hartree pot. SCF incomplete : 0.414807E-06 -0.340329E-06 -0.104698E-05 + Pulay + GGA : -0.616676E-01 0.119358E+00 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.178412E-02 -0.400268E-02 -0.740296E-01 + atom # 465 + Hellmann-Feynman : 0.969772E-01 0.663069E-01 -0.150805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202019E-06 -0.511323E-05 0.293959E-04 + Hartree pot. SCF incomplete : 0.113685E-05 -0.106642E-06 0.564021E-06 + Pulay + GGA : -0.968034E-01 -0.660910E-01 0.152051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.175095E-03 0.210704E-03 0.127658E-02 + atom # 466 + Hellmann-Feynman : 0.454262E-01 -0.122039E-01 -0.249201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110338E-04 0.213803E-04 -0.143073E-02 + Hartree pot. SCF incomplete : 0.681285E-07 -0.288240E-06 -0.176808E-05 + Pulay + GGA : -0.432927E-01 0.111293E-01 0.219367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.214463E-02 -0.105351E-02 -0.312663E-01 + atom # 467 + Hellmann-Feynman : 0.134843E-01 0.323376E-01 -0.679651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.933014E-05 0.145323E-05 -0.219609E-03 + Hartree pot. SCF incomplete : -0.115577E-07 -0.541004E-07 -0.796597E-06 + Pulay + GGA : -0.128985E-01 -0.314712E-01 0.659890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.595095E-03 0.867800E-03 -0.199814E-01 + atom # 468 + Hellmann-Feynman : 0.621518E-01 0.393723E-01 0.423051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.766157E-05 -0.293782E-05 0.744064E-04 + Hartree pot. SCF incomplete : -0.285583E-06 -0.521891E-06 -0.854527E-06 + Pulay + GGA : -0.616310E-01 -0.389686E-01 -0.423213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.512888E-03 0.400266E-03 -0.880664E-04 + atom # 469 + Hellmann-Feynman : 0.553316E-01 0.217149E-01 0.448213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881730E-05 0.107430E-04 0.138027E-03 + Hartree pot. SCF incomplete : 0.444856E-05 -0.229584E-06 0.652228E-06 + Pulay + GGA : -0.546847E-01 -0.215841E-01 -0.442762E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.660210E-03 0.141301E-03 0.559009E-02 + atom # 470 + Hellmann-Feynman : -0.379177E-02 0.882023E-01 -0.405057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220230E-05 -0.418914E-05 -0.731779E-04 + Hartree pot. SCF incomplete : -0.542021E-06 -0.710948E-06 -0.147897E-05 + Pulay + GGA : 0.429733E-02 -0.873481E-01 0.404664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.507221E-03 0.849330E-03 -0.468010E-03 + atom # 471 + Hellmann-Feynman : 0.553210E-02 0.626711E-01 0.780290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267040E-04 0.942716E-06 0.177854E-03 + Hartree pot. SCF incomplete : -0.778490E-06 0.944720E-06 0.327811E-06 + Pulay + GGA : -0.546722E-02 -0.613775E-01 -0.770490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.908042E-04 0.129546E-02 0.997798E-02 + atom # 472 + Hellmann-Feynman : 0.236999E-01 0.994433E-02 -0.377150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109382E-04 0.168426E-04 -0.158474E-03 + Hartree pot. SCF incomplete : 0.422446E-05 0.638209E-07 -0.462278E-06 + Pulay + GGA : -0.235282E-01 -0.977499E-02 0.373359E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.164951E-03 0.186252E-03 -0.394987E-02 + atom # 473 + Hellmann-Feynman : 0.186220E-01 0.496391E-01 0.211744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318220E-04 0.172316E-05 -0.148128E-03 + Hartree pot. SCF incomplete : -0.216172E-06 -0.120260E-05 -0.148065E-05 + Pulay + GGA : -0.188411E-01 -0.489425E-01 -0.208323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.187471E-03 0.697114E-03 0.327118E-02 + atom # 474 + Hellmann-Feynman : 0.650247E-02 0.121100E+00 -0.142350E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187341E-02 0.117845E-02 0.929024E-02 + Hartree pot. SCF incomplete : -0.697278E-06 -0.772033E-06 -0.220346E-05 + Pulay + GGA : -0.106036E-01 -0.119739E+00 0.142967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.222843E-02 0.253826E-02 0.709186E-01 + atom # 475 + Hellmann-Feynman : -0.585455E-02 0.816971E-01 0.269903E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402797E-04 0.725379E-04 0.187993E-02 + Hartree pot. SCF incomplete : 0.110282E-05 0.520056E-06 0.141249E-05 + Pulay + GGA : 0.563818E-02 -0.806410E-01 -0.269711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.255549E-03 0.112918E-02 0.207340E-02 + atom # 476 + Hellmann-Feynman : 0.137193E-01 -0.939591E-02 -0.192297E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.576389E-03 0.497501E-03 -0.636871E-02 + Hartree pot. SCF incomplete : 0.369315E-06 -0.279884E-06 0.659790E-06 + Pulay + GGA : -0.149985E-01 0.960024E-02 0.196880E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.702468E-03 0.701546E-03 0.394622E-01 + atom # 477 + Hellmann-Feynman : 0.538476E-05 -0.138598E+00 0.192369E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451177E-08 0.247259E-03 0.490769E-02 + Hartree pot. SCF incomplete : -0.573528E-07 -0.766087E-06 -0.264085E-05 + Pulay + GGA : -0.506933E-05 0.132156E+00 -0.193515E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.262584E-06 -0.619589E-02 -0.655446E-02 + atom # 478 + Hellmann-Feynman : 0.842474E-01 -0.105105E+00 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164781E-03 0.441145E-03 -0.140221E-02 + Hartree pot. SCF incomplete : 0.280970E-06 -0.111393E-05 -0.790734E-06 + Pulay + GGA : -0.811665E-01 0.100617E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.291636E-02 -0.404773E-02 -0.621566E-01 + atom # 479 + Hellmann-Feynman : 0.385079E-05 0.570896E-01 0.322379E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259700E-08 -0.193858E-04 0.271113E-04 + Hartree pot. SCF incomplete : 0.182782E-06 0.505506E-06 0.112458E-05 + Pulay + GGA : -0.363183E-05 -0.574541E-01 -0.541224E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.399144E-06 -0.383385E-03 0.271080E-02 + atom # 480 + Hellmann-Feynman : 0.114180E-05 0.353086E-02 -0.146285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164873E-08 -0.183694E-04 -0.144352E-02 + Hartree pot. SCF incomplete : -0.210715E-06 -0.105315E-05 -0.148659E-05 + Pulay + GGA : -0.239406E-06 -0.392346E-02 0.120278E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.693329E-06 -0.412017E-03 -0.274513E-01 + atom # 481 + Hellmann-Feynman : 0.554075E-01 -0.312871E-01 -0.686166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316438E-05 -0.285258E-04 -0.235706E-03 + Hartree pot. SCF incomplete : -0.190527E-06 -0.702654E-06 0.806052E-06 + Pulay + GGA : -0.539045E-01 0.304739E-01 0.665831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149964E-02 -0.842382E-03 -0.205697E-01 + atom # 482 + Hellmann-Feynman : -0.114693E-05 0.144274E+00 0.523997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481744E-08 -0.124801E-04 0.788942E-04 + Hartree pot. SCF incomplete : -0.177792E-06 0.513129E-06 0.785891E-07 + Pulay + GGA : 0.176257E-05 -0.142996E+00 -0.522945E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.433033E-06 0.126543E-02 0.113145E-02 + atom # 483 + Hellmann-Feynman : -0.274764E-05 0.631472E-01 0.474365E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366402E-08 0.164405E-04 0.140285E-03 + Hartree pot. SCF incomplete : 0.472637E-08 -0.895544E-06 0.102716E-05 + Pulay + GGA : 0.348287E-05 -0.633989E-01 -0.468942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.736284E-06 -0.236131E-03 0.556441E-02 + atom # 484 + Hellmann-Feynman : 0.650394E-01 0.643452E-01 -0.486069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216525E-04 -0.572986E-06 -0.782327E-04 + Hartree pot. SCF incomplete : -0.331440E-06 0.167672E-05 0.112805E-05 + Pulay + GGA : -0.646320E-01 -0.635490E-01 0.485048E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.385430E-03 0.797289E-03 -0.109889E-02 + atom # 485 + Hellmann-Feynman : -0.240202E-05 -0.168349E-01 0.827234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.601599E-09 -0.582268E-05 0.169056E-03 + Hartree pot. SCF incomplete : 0.432169E-06 0.129100E-05 0.335590E-05 + Pulay + GGA : 0.130192E-05 0.148612E-01 -0.823366E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.667332E-06 -0.197821E-02 0.404075E-02 + atom # 486 + Hellmann-Feynman : -0.118668E-05 -0.191333E-01 -0.488292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517729E-08 -0.199673E-04 -0.153478E-03 + Hartree pot. SCF incomplete : 0.160006E-06 -0.151256E-05 0.270151E-06 + Pulay + GGA : 0.150335E-05 0.188740E-01 0.482312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.471500E-06 -0.280753E-03 -0.613352E-02 + atom # 487 + Hellmann-Feynman : 0.338657E-01 0.187649E-01 0.132235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134430E-04 -0.253287E-04 -0.178685E-03 + Hartree pot. SCF incomplete : 0.256334E-06 0.119633E-05 0.204891E-05 + Pulay + GGA : -0.334274E-01 -0.187520E-01 -0.132705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.425164E-03 -0.111844E-04 -0.647232E-03 + atom # 488 + Hellmann-Feynman : -0.341628E-03 0.113975E+01 -0.136578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354261E-05 0.422873E-02 0.277106E-02 + Hartree pot. SCF incomplete : -0.285167E-06 0.125487E-05 -0.197406E-06 + Pulay + GGA : 0.450825E-03 -0.111055E+01 0.137612E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.105369E-03 0.334294E-01 0.106196E+00 + atom # 489 + Hellmann-Feynman : 0.605306E-05 0.106280E+00 0.277080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.364692E-07 -0.340660E-03 0.160766E-02 + Hartree pot. SCF incomplete : -0.131982E-05 0.189622E-05 0.185657E-05 + Pulay + GGA : -0.915421E-05 -0.102557E+00 -0.274104E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.438450E-05 0.338443E-02 0.458555E-02 + atom # 490 + Hellmann-Feynman : -0.775199E-01 0.200233E+00 -0.198173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.950146E-03 0.228871E-02 -0.739466E-02 + Hartree pot. SCF incomplete : -0.649291E-06 0.375342E-05 0.264232E-05 + Pulay + GGA : 0.714252E-01 -0.195520E+00 0.203661E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.514527E-02 0.700490E-02 0.474879E-01 + atom # 491 + Hellmann-Feynman : -0.121950E+00 -0.702285E-01 0.198101E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195861E-04 -0.302841E-04 0.468855E-02 + Hartree pot. SCF incomplete : -0.796926E-06 -0.443434E-06 -0.166231E-05 + Pulay + GGA : 0.119126E+00 0.685937E-01 -0.199046E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.284441E-02 -0.166547E-02 -0.476509E-02 + atom # 492 + Hellmann-Feynman : -0.436450E-05 -0.534836E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670164E-08 0.428420E-03 0.383258E-04 + Hartree pot. SCF incomplete : -0.572213E-07 -0.601225E-06 -0.853398E-06 + Pulay + GGA : 0.418659E-05 0.508423E-01 -0.146489E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.228432E-06 -0.221346E-02 -0.577289E-01 + atom # 493 + Hellmann-Feynman : -0.133560E+00 -0.771347E-01 0.129569E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.720898E-05 -0.382256E-05 -0.128963E-04 + Hartree pot. SCF incomplete : -0.303266E-06 -0.340510E-06 0.106964E-05 + Pulay + GGA : 0.132629E+00 0.765901E-01 -0.110445E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.938490E-03 -0.548832E-03 0.190058E-02 + atom # 494 + Hellmann-Feynman : -0.458496E-01 -0.463498E-01 -0.184186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103272E-04 -0.210883E-04 -0.145310E-02 + Hartree pot. SCF incomplete : -0.474572E-06 -0.569576E-06 -0.162375E-05 + Pulay + GGA : 0.428914E-01 0.440065E-01 0.154130E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.296896E-02 -0.236505E-02 -0.315102E-01 + atom # 495 + Hellmann-Feynman : 0.600876E-05 -0.966797E-01 -0.756341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104157E-08 0.637879E-05 -0.238135E-03 + Hartree pot. SCF incomplete : -0.877559E-07 -0.426379E-06 -0.252677E-06 + Pulay + GGA : -0.550909E-05 0.932936E-01 0.730161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : 0.410868E-06 -0.338013E-02 -0.264181E-01 + atom # 496 + Hellmann-Feynman : -0.318284E-01 -0.184138E-01 0.544659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281406E-06 0.319858E-06 0.754918E-04 + Hartree pot. SCF incomplete : -0.341801E-06 -0.110291E-05 -0.954255E-06 + Pulay + GGA : 0.318104E-01 0.184047E-01 -0.544723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.180072E-04 -0.989213E-05 0.107126E-04 + atom # 497 + Hellmann-Feynman : 0.130678E-01 -0.919634E-02 0.456462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.937099E-06 0.115924E-04 0.139632E-03 + Hartree pot. SCF incomplete : -0.537714E-07 -0.160118E-05 0.945788E-07 + Pulay + GGA : -0.133938E-01 0.925419E-02 -0.451057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.325156E-03 0.678474E-04 0.554544E-02 + atom # 498 + Hellmann-Feynman : 0.569911E-05 -0.503396E-01 -0.544703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.377391E-08 -0.187720E-05 -0.965236E-04 + Hartree pot. SCF incomplete : -0.235151E-06 -0.154810E-06 -0.951997E-06 + Pulay + GGA : -0.509085E-05 0.504794E-01 0.542517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : 0.369330E-06 0.137739E-03 -0.228349E-02 + atom # 499 + Hellmann-Feynman : -0.162199E+00 -0.936137E-01 0.645014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275532E-04 -0.140850E-04 0.202023E-03 + Hartree pot. SCF incomplete : 0.146634E-07 -0.887666E-06 0.327466E-05 + Pulay + GGA : 0.160043E+00 0.923974E-01 -0.642646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.218357E-02 -0.123122E-02 0.257320E-02 + atom # 500 + Hellmann-Feynman : 0.144409E-01 0.692952E-01 -0.509788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149139E-05 0.235477E-04 -0.181441E-03 + Hartree pot. SCF incomplete : -0.387420E-06 -0.222577E-05 -0.849795E-06 + Pulay + GGA : -0.146022E-01 -0.686242E-01 0.504474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.163242E-03 0.692339E-03 -0.549690E-02 + atom # 501 + Hellmann-Feynman : 0.146127E-06 -0.447627E-01 0.103919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.538018E-09 0.288155E-04 -0.168748E-03 + Hartree pot. SCF incomplete : -0.452291E-06 -0.814811E-06 0.792837E-06 + Pulay + GGA : 0.377512E-06 0.444185E-01 -0.103132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : 0.708094E-07 -0.316247E-03 0.618562E-03 + atom # 502 + Hellmann-Feynman : 0.373571E+01 0.215559E+01 -0.630380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233219E-01 -0.134329E-01 0.278197E-01 + Hartree pot. SCF incomplete : 0.186698E-06 -0.248246E-06 -0.512064E-06 + Pulay + GGA : -0.393115E+01 -0.226832E+01 0.595428E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.218762E+00 -0.126164E+00 -0.321700E+00 + atom # 503 + Hellmann-Feynman : -0.249418E+00 -0.223907E+00 0.229080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317777E-03 0.106180E-03 0.196083E-02 + Hartree pot. SCF incomplete : -0.482207E-06 -0.110338E-05 0.120793E-05 + Pulay + GGA : 0.239446E+00 0.214378E+00 -0.256316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.102909E-01 -0.942417E-02 -0.252738E-01 + atom # 504 + Hellmann-Feynman : 0.143922E-04 -0.288793E+00 -0.280279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.882352E-07 0.238627E-02 -0.135017E-01 + Hartree pot. SCF incomplete : -0.301615E-06 0.666626E-06 -0.473821E-07 + Pulay + GGA : 0.151169E-04 0.271591E+00 0.275177E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.291192E-04 -0.148150E-01 -0.645243E-01 + atom # 505 + Hellmann-Feynman : 0.201440E-03 0.120330E-02 -0.372866E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208440E-06 0.234336E-03 -0.140665E-02 + Hartree pot. SCF incomplete : 0.513368E-06 0.803359E-06 -0.756311E-05 + Pulay + GGA : -0.191427E-03 -0.131620E-02 0.489438E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.103177E-04 0.122248E-03 0.116431E+01 + atom # 506 + Hellmann-Feynman : 0.605476E-05 0.220201E-05 0.103250E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588822E-07 0.790775E-05 -0.546361E+00 + Hartree pot. SCF incomplete : 0.468895E-07 0.818781E-08 -0.349132E-05 + Pulay + GGA : -0.423579E-05 0.416004E-05 -0.930011E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.180698E-05 0.142780E-04 0.478473E+00 + atom # 507 + Hellmann-Feynman : -0.696412E-05 0.163652E-03 0.160279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.618439E-07 -0.156013E-04 -0.755644E-01 + Hartree pot. SCF incomplete : 0.465766E-07 0.130676E-06 0.919451E-05 + Pulay + GGA : 0.235627E-05 -0.397889E-04 -0.134019E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : -0.449943E-05 0.108392E-03 0.187048E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2973E-06 + | Change of sum of eigenvalues : 0.6841E-03 eV + | Change of total energy : -0.9503E-08 eV + | Change of forces : 0.7142E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 89 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 552.747 s 552.755 s + | Charge density & force component update : 449.249 s 449.275 s + | Density mixing : 0.068 s 0.020 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.099 s 26.101 s + | Hartree pot. SCF incomplete forces : 18.213 s 18.214 s + | Integration : 24.815 s 24.816 s + | Solution of K.-S. eqns. : 34.134 s 34.142 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.830 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 90 + + Date : 20240613, Time : 192221.630 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999508 + | Charge integration error : -0.0000000492 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.549762E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.549703E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084869 eV/Angstrom + | Dipole correction potential jump : -0.09080362 eV + Time summed over all CPUs for potential: real work 12470.553 s, elapsed 13170.443 s + | RMS charge density error from multipole expansion : 0.425623E-01 + | Average real-space part of the electrostatic potential : -0.24865106 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11751.094 s, elapsed 12634.818 s + | Time get_set_full_local_matrix_scalapack: 1.984279 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.818 s + Finished solving standard eigenproblem + | Time : 21.474 s + Finished back-transformation of eigenvectors + | Time : 3.059 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00130155 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829414 eV (relative to internal zero) + | Occupation number: 1.99986510 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067675 eV (relative to internal zero) + | Occupation number: 0.92959025 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761739 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761834 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.65061859 Ha -13298575.05738125 eV + | XC energy correction : -34227.74578348 Ha -931384.35108252 eV + | XC potential correction : 44477.59982661 Ha 1210297.07051896 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82021983 Ha 26172.45982172 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014788 Ha -0.00402404 eV + | --------------------------- + | Total energy : -839808.62399727 Ha -22852355.37400558 eV + | Total energy, T -> 0 : -839808.62414515 Ha -22852355.37802962 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62429303 Ha -22852355.38205365 eV + + Derived energy quantities: + | Kinetic energy : 852309.68288136 Ha 23192526.49395783 eV + | Electrostatic energy : -1657890.56109515 Ha -45113497.51688089 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477059 eV + | Sum of eigenvalues per atom : -26229.93107965 eV + | Total energy (T->0) per atom : -45073.67924661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.263 s + | Time get_set_full_local_matrix_scalapack: 1.890671 s + Time summed over all CPUs for getting density from density matrix: real work 18037.986 s, elapsed 19387.859 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.847909 s + Evaluating density matrix + Finished density matrix calculation + | Time : 77.871 s + | Time get_set_full_local_matrix_scalapack: 6.031564 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.336999E-05 0.140960E+00 0.198101E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418471E-08 0.386447E-05 0.468848E-02 + Hartree pot. SCF incomplete : 0.299379E-09 0.739648E-06 -0.129820E-05 + Pulay + GGA : 0.334504E-05 -0.137703E+00 -0.199046E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : -0.288345E-07 0.326163E-02 -0.476443E-02 + atom # 2 + Hellmann-Feynman : 0.464299E-01 0.269105E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406506E-03 -0.275539E-03 0.382984E-04 + Hartree pot. SCF incomplete : 0.387155E-06 0.351727E-06 -0.136886E-05 + Pulay + GGA : -0.441450E-01 -0.255930E-01 -0.146490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.187877E-02 0.104231E-02 -0.577272E-01 + atom # 3 + Hellmann-Feynman : -0.720339E-05 0.154234E+00 0.129592E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181150E-08 0.878966E-05 -0.129271E-04 + Hartree pot. SCF incomplete : 0.633275E-07 0.976264E-07 0.912651E-06 + Pulay + GGA : 0.694573E-05 -0.153165E+00 -0.110473E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.192520E-06 0.107822E-02 0.189986E-02 + atom # 4 + Hellmann-Feynman : -0.101133E-05 0.103252E-04 -0.177457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145638E-08 -0.111039E-06 -0.143379E-02 + Hartree pot. SCF incomplete : -0.348849E-07 -0.236842E-07 -0.589574E-06 + Pulay + GGA : 0.126858E-05 -0.528465E-04 0.150479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : 0.223822E-06 -0.426560E-04 -0.284119E-01 + atom # 5 + Hellmann-Feynman : 0.837400E-01 0.483046E-01 -0.756323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542562E-05 -0.292678E-05 -0.238150E-03 + Hartree pot. SCF incomplete : 0.705571E-07 0.416074E-06 0.342763E-06 + Pulay + GGA : -0.808322E-01 -0.466568E-01 0.730144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.290248E-02 0.164520E-02 -0.264165E-01 + atom # 6 + Hellmann-Feynman : -0.357703E-05 0.367667E-01 0.544644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.845971E-08 -0.139409E-06 0.754503E-04 + Hartree pot. SCF incomplete : 0.436532E-07 0.265963E-06 -0.294297E-06 + Pulay + GGA : 0.353797E-05 -0.367437E-01 -0.544709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.386477E-08 0.231814E-04 0.975938E-05 + atom # 7 + Hellmann-Feynman : -0.206173E-05 -0.299015E-04 0.540779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522103E-08 -0.382419E-07 0.178503E-03 + Hartree pot. SCF incomplete : -0.529581E-07 -0.798945E-07 0.952698E-06 + Pulay + GGA : 0.278005E-05 0.294917E-04 -0.535458E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.660142E-06 -0.527945E-06 0.550076E-02 + atom # 8 + Hellmann-Feynman : 0.436170E-01 0.251649E-01 -0.544684E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169140E-05 0.884421E-06 -0.962518E-04 + Hartree pot. SCF incomplete : -0.845547E-08 0.290942E-06 -0.475256E-07 + Pulay + GGA : -0.437377E-01 -0.252365E-01 0.542497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.118991E-03 -0.704421E-04 -0.228317E-02 + atom # 9 + Hellmann-Feynman : -0.263861E-05 0.187272E+00 0.645055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106087E-07 0.316685E-04 0.199714E-03 + Hartree pot. SCF incomplete : 0.555358E-07 0.893569E-06 0.240411E-05 + Pulay + GGA : 0.306892E-05 -0.184756E+00 -0.642685E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.475235E-06 0.254857E-02 0.257171E-02 + atom # 10 + Hellmann-Feynman : 0.336083E-05 -0.148155E-04 -0.419341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362796E-08 -0.371967E-06 -0.196342E-03 + Hartree pot. SCF incomplete : 0.281259E-07 0.131272E-06 -0.132365E-06 + Pulay + GGA : -0.295267E-05 0.137506E-04 0.415069E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.432661E-06 -0.130563E-05 -0.446848E-02 + atom # 11 + Hellmann-Feynman : 0.387908E-01 0.224187E-01 0.103942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248598E-04 -0.150149E-04 -0.169276E-03 + Hartree pot. SCF incomplete : 0.464261E-06 0.323463E-06 0.657524E-07 + Pulay + GGA : -0.384827E-01 -0.222290E-01 -0.103153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.283734E-03 0.174985E-03 0.620366E-03 + atom # 12 + Hellmann-Feynman : 0.220589E-03 -0.431333E+01 -0.630366E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335361E-05 0.268880E-01 0.278493E-01 + Hartree pot. SCF incomplete : 0.881608E-07 -0.549893E-06 -0.695755E-06 + Pulay + GGA : -0.335972E-03 0.453905E+01 0.595412E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.111941E-03 0.252607E+00 -0.321688E+00 + atom # 13 + Hellmann-Feynman : -0.349628E-04 0.264904E-04 0.484140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171972E-06 -0.434965E-06 0.141790E-02 + Hartree pot. SCF incomplete : -0.100283E-06 0.171686E-06 0.909250E-06 + Pulay + GGA : 0.360920E-04 0.195381E-04 -0.520232E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.856869E-06 0.457652E-04 -0.346735E-01 + atom # 14 + Hellmann-Feynman : 0.250451E+00 0.144070E+00 -0.280216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198919E-02 -0.113340E-02 -0.134399E-01 + Hartree pot. SCF incomplete : -0.220130E-06 0.138943E-06 -0.506941E-06 + Pulay + GGA : -0.235557E+00 -0.135497E+00 0.275112E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.129041E-01 0.743925E-02 -0.644847E-01 + atom # 15 + Hellmann-Feynman : -0.876242E-01 0.691962E-01 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209518E-03 -0.200247E-03 0.490327E-02 + Hartree pot. SCF incomplete : -0.194369E-06 0.559802E-06 -0.170333E-05 + Pulay + GGA : 0.843248E-01 -0.657054E-01 -0.201224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.309006E-02 0.329114E-02 -0.446489E-02 + atom # 16 + Hellmann-Feynman : -0.158475E-06 0.537336E-01 0.145065E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174329E-07 -0.579606E-03 -0.951123E-03 + Hartree pot. SCF incomplete : -0.907010E-08 0.655752E-06 -0.125195E-05 + Pulay + GGA : -0.784769E-07 -0.503812E-01 -0.145648E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.228589E-06 0.277343E-02 -0.592541E-01 + atom # 17 + Hellmann-Feynman : -0.924533E-01 -0.531996E-01 -0.280095E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144233E-04 0.203775E-04 0.301772E-04 + Hartree pot. SCF incomplete : -0.415716E-06 -0.167541E-05 0.923901E-07 + Pulay + GGA : 0.923491E-01 0.531195E-01 0.306502E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.902750E-04 -0.614292E-04 0.267090E-02 + atom # 18 + Hellmann-Feynman : -0.172359E-01 0.628776E-01 -0.184241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129762E-04 0.193282E-04 -0.145317E-02 + Hartree pot. SCF incomplete : -0.169207E-06 0.660530E-06 -0.915324E-06 + Pulay + GGA : 0.167212E-01 -0.592076E-01 0.154183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.527830E-03 0.368996E-02 -0.315118E-01 + atom # 19 + Hellmann-Feynman : -0.597527E-05 -0.153831E-01 -0.686047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184963E-08 0.212465E-04 -0.235205E-03 + Hartree pot. SCF incomplete : 0.176343E-07 0.333683E-06 0.272510E-06 + Pulay + GGA : 0.557733E-05 0.156474E-01 0.664646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.378461E-06 0.285908E-03 -0.216363E-01 + atom # 20 + Hellmann-Feynman : -0.612122E-01 -0.896171E-01 0.508720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.862678E-05 0.562242E-05 0.766084E-04 + Hartree pot. SCF incomplete : 0.230032E-06 -0.894630E-06 -0.102819E-05 + Pulay + GGA : 0.610987E-01 0.892876E-01 -0.507480E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.104712E-03 -0.324777E-03 0.131599E-02 + atom # 21 + Hellmann-Feynman : -0.145290E-01 -0.671648E-02 0.456457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.936188E-05 -0.645133E-05 0.139425E-03 + Hartree pot. SCF incomplete : 0.629557E-06 0.817348E-06 0.475809E-06 + Pulay + GGA : 0.147392E-01 0.697081E-02 -0.451050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.220172E-03 0.248703E-03 0.554596E-02 + atom # 22 + Hellmann-Feynman : -0.114422E-05 -0.602825E-01 -0.514362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245909E-08 -0.607417E-05 -0.860473E-04 + Hartree pot. SCF incomplete : -0.420532E-07 -0.309984E-06 -0.955584E-07 + Pulay + GGA : 0.107966E-05 0.601761E-01 0.513394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.109077E-06 -0.112858E-03 -0.105364E-02 + atom # 23 + Hellmann-Feynman : 0.780483E-01 0.514629E-01 0.793850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771221E-06 0.305397E-04 0.216329E-03 + Hartree pot. SCF incomplete : 0.778647E-06 0.599951E-06 0.207561E-05 + Pulay + GGA : -0.775442E-01 -0.474650E-01 -0.791891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.504131E-03 0.402904E-02 0.217708E-02 + atom # 24 + Hellmann-Feynman : 0.527690E-01 -0.471286E-01 -0.509801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213416E-04 -0.108497E-04 -0.181604E-03 + Hartree pot. SCF incomplete : 0.593371E-06 0.106660E-05 -0.425247E-06 + Pulay + GGA : -0.521122E-01 0.469357E-01 0.504485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.678779E-03 -0.202645E-03 -0.549832E-02 + atom # 25 + Hellmann-Feynman : 0.550457E-06 -0.105336E+00 0.373263E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.276004E-10 -0.816132E-05 -0.178505E-03 + Hartree pot. SCF incomplete : 0.264168E-07 0.128919E-06 0.737910E-06 + Pulay + GGA : -0.868622E-06 0.105053E+00 -0.390199E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.291776E-06 -0.291121E-03 -0.187139E-02 + atom # 26 + Hellmann-Feynman : 0.171252E+00 -0.289231E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306670E-02 -0.314679E-02 0.361802E-02 + Hartree pot. SCF incomplete : 0.387952E-06 -0.958460E-06 -0.119296E-05 + Pulay + GGA : -0.186323E+00 0.323438E+00 0.147948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.120043E-01 0.310596E-01 0.597689E-01 + atom # 27 + Hellmann-Feynman : -0.693233E-01 0.327703E+00 0.229316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241701E-03 0.227263E-03 0.195454E-02 + Hartree pot. SCF incomplete : -0.441426E-06 0.590821E-06 0.109002E-05 + Pulay + GGA : 0.660203E-01 -0.314267E+00 -0.256504E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.306172E-02 0.136645E-01 -0.252315E-01 + atom # 28 + Hellmann-Feynman : 0.208402E-04 -0.714984E+00 -0.132732E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407497E-06 0.192559E-02 -0.327870E-02 + Hartree pot. SCF incomplete : 0.337477E-06 -0.119284E-05 -0.386829E-06 + Pulay + GGA : -0.290848E-04 0.739762E+00 0.131529E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : -0.749958E-05 0.267025E-01 -0.153165E-01 + atom # 29 + Hellmann-Feynman : 0.286744E-01 0.255573E-01 0.195447E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220833E-03 -0.980488E-04 0.523869E-02 + Hartree pot. SCF incomplete : -0.441648E-07 0.738962E-07 -0.179703E-05 + Pulay + GGA : -0.281534E-01 -0.245041E-01 -0.196145E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.741756E-03 0.955214E-03 -0.174665E-02 + atom # 30 + Hellmann-Feynman : -0.618648E-01 0.144556E+00 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254847E-04 -0.604746E-03 -0.171163E-02 + Hartree pot. SCF incomplete : -0.169801E-06 0.837898E-06 -0.169612E-05 + Pulay + GGA : 0.592173E-01 -0.139517E+00 -0.145005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.262211E-02 0.443494E-02 -0.651313E-01 + atom # 31 + Hellmann-Feynman : 0.921728E-01 -0.371068E-01 -0.756237E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668128E-05 0.476323E-05 0.260563E-04 + Hartree pot. SCF incomplete : 0.362761E-06 0.245381E-06 0.117747E-05 + Pulay + GGA : -0.913515E-01 0.370654E-01 0.788986E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.814952E-03 -0.364474E-04 0.330214E-02 + atom # 32 + Hellmann-Feynman : 0.157734E-03 0.132079E-01 -0.235266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231224E-04 0.941530E-05 -0.143472E-02 + Hartree pot. SCF incomplete : -0.175710E-07 0.420335E-06 -0.583083E-06 + Pulay + GGA : -0.120252E-02 -0.136132E-01 0.204580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.106793E-02 -0.395493E-03 -0.321218E-01 + atom # 33 + Hellmann-Feynman : -0.621309E-02 0.701368E-01 -0.724687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594278E-05 -0.821534E-05 -0.218964E-03 + Hartree pot. SCF incomplete : 0.683231E-06 0.261384E-06 0.684728E-06 + Pulay + GGA : 0.794739E-02 -0.690168E-01 0.702415E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.172904E-02 0.111208E-02 -0.224895E-01 + atom # 34 + Hellmann-Feynman : 0.746444E-01 0.544998E-02 0.546352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102901E-04 0.123669E-04 0.527063E-04 + Hartree pot. SCF incomplete : 0.556975E-06 0.407706E-06 0.140732E-05 + Pulay + GGA : -0.741499E-01 -0.463771E-02 -0.544848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.484759E-03 0.825047E-03 0.155793E-02 + atom # 35 + Hellmann-Feynman : 0.696936E-02 -0.157077E-01 0.431775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262276E-05 -0.139782E-04 0.124949E-03 + Hartree pot. SCF incomplete : 0.389936E-06 0.352382E-06 0.118038E-05 + Pulay + GGA : -0.746960E-02 0.151443E-01 -0.426930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.502475E-03 -0.577039E-03 0.497049E-02 + atom # 36 + Hellmann-Feynman : -0.468862E-01 0.734507E-01 -0.464383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438691E-05 -0.714715E-05 -0.758586E-04 + Hartree pot. SCF incomplete : -0.182402E-06 0.503032E-06 0.212827E-06 + Pulay + GGA : 0.466443E-01 -0.732919E-01 0.463707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.237698E-03 0.152190E-03 -0.751652E-03 + atom # 37 + Hellmann-Feynman : 0.846535E-01 -0.109752E+00 0.614764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214200E-04 0.102500E-04 0.174687E-03 + Hartree pot. SCF incomplete : -0.471608E-07 0.351202E-06 0.218231E-05 + Pulay + GGA : -0.831533E-01 0.107960E+00 -0.605339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.147868E-02 -0.178112E-02 0.960181E-02 + atom # 38 + Hellmann-Feynman : -0.207597E-01 0.627546E-01 -0.473099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.563485E-06 -0.356214E-05 -0.157540E-03 + Hartree pot. SCF incomplete : 0.858351E-07 0.554562E-06 0.303691E-06 + Pulay + GGA : 0.196100E-01 -0.624080E-01 0.468255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.115020E-02 0.343628E-03 -0.500101E-02 + atom # 39 + Hellmann-Feynman : -0.137566E+00 0.120358E+00 0.111526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122499E-04 0.279108E-04 -0.142175E-03 + Hartree pot. SCF incomplete : -0.864322E-06 0.913012E-06 0.748677E-06 + Pulay + GGA : 0.136751E+00 -0.119427E+00 -0.113790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.827993E-03 0.959780E-03 -0.240502E-02 + atom # 40 + Hellmann-Feynman : 0.175690E-01 -0.137215E+00 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.730226E-04 -0.740136E-03 0.588143E-02 + Hartree pot. SCF incomplete : 0.484382E-06 -0.485542E-08 -0.100829E-05 + Pulay + GGA : -0.197727E-01 0.138080E+00 0.142367E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.213016E-02 0.125719E-03 0.698726E-01 + atom # 41 + Hellmann-Feynman : 0.579323E-01 -0.141343E+00 0.322548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507563E-04 0.547909E-04 0.171221E-02 + Hartree pot. SCF incomplete : -0.518484E-07 -0.799035E-07 0.985363E-06 + Pulay + GGA : -0.578524E-01 0.138759E+00 -0.319055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.290904E-04 -0.252874E-02 0.520678E-02 + atom # 42 + Hellmann-Feynman : 0.152660E-01 -0.634814E-01 -0.214452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758968E-03 -0.119355E-03 -0.672742E-02 + Hartree pot. SCF incomplete : 0.157251E-05 -0.153676E-05 0.838841E-06 + Pulay + GGA : -0.174338E-01 0.705183E-01 0.218453E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.140723E-02 0.691595E-02 0.332892E-01 + atom # 43 + Hellmann-Feynman : 0.363352E-01 0.122848E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418039E-04 0.211982E-03 0.523868E-02 + Hartree pot. SCF incomplete : 0.198436E-06 -0.210894E-07 -0.185492E-05 + Pulay + GGA : -0.351594E-01 -0.123650E-01 -0.196146E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.121781E-02 0.131771E-03 -0.174595E-02 + atom # 44 + Hellmann-Feynman : 0.571829E-01 0.331225E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199409E-03 -0.155988E-03 -0.274876E-02 + Hartree pot. SCF incomplete : 0.145182E-06 0.145157E-06 -0.121772E-05 + Pulay + GGA : -0.553526E-01 -0.320660E-01 -0.143492E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.163105E-02 0.900695E-03 -0.706721E-01 + atom # 45 + Hellmann-Feynman : 0.139680E-01 0.983989E-01 -0.755962E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627035E-06 -0.758123E-05 0.262708E-04 + Hartree pot. SCF incomplete : 0.127448E-06 0.138349E-05 -0.823489E-06 + Pulay + GGA : -0.135864E-01 -0.976761E-01 0.788734E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.382388E-03 0.716638E-03 0.330262E-02 + atom # 46 + Hellmann-Feynman : -0.255583E-01 -0.147398E-01 -0.180881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298896E-05 -0.182632E-05 -0.142494E-02 + Hartree pot. SCF incomplete : 0.265244E-07 -0.857138E-07 -0.814738E-06 + Pulay + GGA : 0.234252E-01 0.134664E-01 0.154025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.213605E-02 -0.127532E-02 -0.282812E-01 + atom # 47 + Hellmann-Feynman : 0.405717E-01 0.233955E-01 -0.808057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104677E-04 -0.589499E-05 -0.179295E-03 + Hartree pot. SCF incomplete : 0.230167E-07 -0.955159E-07 -0.229687E-06 + Pulay + GGA : -0.389279E-01 -0.224765E-01 0.782833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.163334E-02 0.913051E-03 -0.254035E-01 + atom # 48 + Hellmann-Feynman : 0.420329E-01 0.619323E-01 0.546367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.541938E-05 -0.149114E-04 0.529513E-04 + Hartree pot. SCF incomplete : 0.199962E-06 0.942557E-06 -0.189004E-05 + Pulay + GGA : -0.410824E-01 -0.619078E-01 -0.544859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.956065E-03 0.105184E-04 0.155875E-02 + atom # 49 + Hellmann-Feynman : -0.376276E-01 -0.217244E-01 0.428961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.888111E-05 -0.482161E-05 0.139474E-03 + Hartree pot. SCF incomplete : -0.100130E-06 -0.689463E-07 0.947809E-06 + Pulay + GGA : 0.368717E-01 0.212871E-01 -0.423369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.764899E-03 -0.442137E-03 0.573226E-02 + atom # 50 + Hellmann-Feynman : 0.135302E+00 0.781265E-01 -0.481722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174301E-04 -0.101760E-04 -0.727793E-04 + Hartree pot. SCF incomplete : 0.449962E-06 -0.351895E-06 -0.724672E-06 + Pulay + GGA : -0.134589E+00 -0.777148E-01 0.479964E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.696253E-03 0.401122E-03 -0.183191E-02 + atom # 51 + Hellmann-Feynman : -0.527706E-01 0.128205E+00 0.614797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202070E-05 -0.226024E-04 0.175309E-03 + Hartree pot. SCF incomplete : 0.204576E-05 0.172689E-06 0.544483E-06 + Pulay + GGA : 0.519401E-01 -0.125971E+00 -0.605369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.830488E-03 0.221182E-02 0.960422E-02 + atom # 52 + Hellmann-Feynman : 0.363327E-01 0.209806E-01 -0.429524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.330161E-05 0.174869E-05 -0.185874E-03 + Hartree pot. SCF incomplete : 0.993917E-07 0.123944E-07 0.128234E-06 + Pulay + GGA : -0.364254E-01 -0.210340E-01 0.426362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.892742E-04 -0.516136E-04 -0.334746E-02 + atom # 53 + Hellmann-Feynman : 0.423820E-01 0.244857E-01 0.158242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224749E-04 -0.136142E-04 -0.132508E-03 + Hartree pot. SCF incomplete : 0.126152E-05 0.281866E-06 -0.907409E-06 + Pulay + GGA : -0.412319E-01 -0.238101E-01 -0.154737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.112882E-02 0.662275E-03 0.337137E-02 + atom # 54 + Hellmann-Feynman : -0.109916E+00 0.837283E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.640674E-03 0.494899E-03 0.586842E-02 + Hartree pot. SCF incomplete : -0.779686E-06 0.858377E-07 -0.164691E-05 + Pulay + GGA : 0.109558E+00 -0.860589E-01 0.142366E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.999439E-03 -0.183558E-02 0.698801E-01 + atom # 55 + Hellmann-Feynman : 0.228798E-01 0.131657E-01 0.160940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453841E-04 -0.250945E-04 0.185243E-02 + Hartree pot. SCF incomplete : 0.422718E-05 -0.303610E-06 0.104539E-05 + Pulay + GGA : -0.227114E-01 -0.130325E-01 -0.163737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.127233E-03 0.107761E-03 -0.943265E-03 + atom # 56 + Hellmann-Feynman : -0.355799E-01 -0.207177E-01 -0.172729E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470458E-03 0.287077E-03 -0.642454E-02 + Hartree pot. SCF incomplete : -0.532695E-06 -0.632276E-06 -0.461652E-06 + Pulay + GGA : 0.340980E-01 0.198573E-01 0.177210E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.101203E-02 -0.573884E-03 0.383908E-01 + atom # 57 + Hellmann-Feynman : 0.159964E-01 -0.110253E+00 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523156E-04 0.253084E-03 0.490324E-02 + Hartree pot. SCF incomplete : 0.546260E-06 -0.639677E-06 -0.180975E-05 + Pulay + GGA : -0.146201E-01 0.105646E+00 -0.201224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.132454E-02 -0.435479E-02 -0.446545E-02 + atom # 58 + Hellmann-Feynman : 0.942029E-01 -0.125650E+00 0.144371E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475846E-03 0.263009E-03 -0.171168E-02 + Hartree pot. SCF incomplete : 0.871435E-06 -0.582556E-06 -0.155289E-05 + Pulay + GGA : -0.911651E-01 0.120838E+00 -0.145005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.256278E-02 -0.454895E-02 -0.651295E-01 + atom # 59 + Hellmann-Feynman : -0.923113E-01 -0.534816E-01 -0.280120E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246269E-04 0.284147E-05 0.301669E-04 + Hartree pot. SCF incomplete : 0.189044E-06 0.540090E-06 0.133924E-05 + Pulay + GGA : 0.921929E-01 0.534213E-01 0.306518E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.936218E-04 -0.569351E-04 0.267128E-02 + atom # 60 + Hellmann-Feynman : 0.114974E-01 -0.644261E-02 -0.235298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325580E-05 -0.249223E-04 -0.143473E-02 + Hartree pot. SCF incomplete : 0.864605E-08 -0.508030E-06 -0.805453E-06 + Pulay + GGA : -0.123337E-01 0.567744E-02 0.204611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.839500E-03 -0.790606E-03 -0.321228E-01 + atom # 61 + Hellmann-Feynman : 0.576486E-01 -0.404692E-01 -0.724697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102442E-04 -0.724958E-06 -0.219002E-03 + Hartree pot. SCF incomplete : 0.121311E-06 0.161649E-06 0.198519E-06 + Pulay + GGA : -0.557851E-01 0.413676E-01 0.702425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.185332E-02 0.897823E-03 -0.224903E-01 + atom # 62 + Hellmann-Feynman : -0.108203E+00 -0.822031E-02 0.508721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.915027E-05 0.468460E-05 0.767893E-04 + Hartree pot. SCF incomplete : 0.351262E-06 0.672411E-06 0.122548E-06 + Pulay + GGA : 0.107859E+00 0.828943E-02 -0.507485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.334098E-03 0.744741E-04 0.131315E-02 + atom # 63 + Hellmann-Feynman : -0.101119E-01 0.139089E-01 0.431782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133120E-04 0.488274E-05 0.124923E-03 + Hartree pot. SCF incomplete : -0.476006E-06 -0.382845E-06 0.693460E-06 + Pulay + GGA : 0.937423E-02 -0.140581E-01 -0.426936E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.751451E-03 -0.144696E-03 0.497170E-02 + atom # 64 + Hellmann-Feynman : 0.401726E-01 -0.773319E-01 -0.464384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371071E-05 0.705814E-05 -0.759346E-04 + Hartree pot. SCF incomplete : 0.712900E-07 -0.527638E-07 -0.412872E-06 + Pulay + GGA : -0.401546E-01 0.770432E-01 0.463709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.143477E-04 -0.281660E-03 -0.751315E-03 + atom # 65 + Hellmann-Feynman : 0.836383E-01 0.418495E-01 0.793770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249724E-04 -0.132000E-04 0.218157E-03 + Hartree pot. SCF incomplete : 0.682164E-06 0.117039E-05 0.261075E-05 + Pulay + GGA : -0.799445E-01 -0.433747E-01 -0.791819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.371945E-02 -0.153724E-02 0.217106E-02 + atom # 66 + Hellmann-Feynman : 0.439654E-01 -0.493463E-01 -0.473117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297893E-05 0.879140E-06 -0.157584E-03 + Hartree pot. SCF incomplete : -0.365793E-06 -0.714032E-06 -0.291737E-06 + Pulay + GGA : -0.442409E-01 0.481811E-01 0.468273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.278834E-03 -0.116497E-02 -0.500197E-02 + atom # 67 + Hellmann-Feynman : 0.354575E-01 -0.179333E+00 0.111507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185392E-04 -0.250023E-04 -0.141975E-03 + Hartree pot. SCF incomplete : 0.243610E-06 -0.369827E-06 0.875697E-06 + Pulay + GGA : -0.350660E-01 0.178175E+00 -0.113773E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.410315E-03 -0.118275E-02 -0.240788E-02 + atom # 68 + Hellmann-Feynman : -0.164384E+00 0.292371E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115122E-02 0.427716E-02 0.359451E-02 + Hartree pot. SCF incomplete : -0.675261E-06 0.651650E-06 -0.587984E-06 + Pulay + GGA : 0.186390E+00 -0.322421E+00 0.147950E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.208538E-01 -0.257725E-01 0.598784E-01 + atom # 69 + Hellmann-Feynman : -0.934762E-01 0.120817E+00 0.322584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230106E-04 -0.687365E-04 0.171405E-02 + Hartree pot. SCF incomplete : 0.339062E-06 0.181175E-06 0.971306E-06 + Pulay + GGA : 0.912359E-01 -0.119397E+00 -0.319094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.221697E-02 0.135128E-02 0.520501E-02 + atom # 70 + Hellmann-Feynman : -0.471187E-01 0.446180E-01 -0.214460E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257223E-03 0.745740E-03 -0.673351E-02 + Hartree pot. SCF incomplete : -0.602168E-06 0.238569E-05 0.103993E-05 + Pulay + GGA : 0.521326E-01 -0.500251E-01 0.218465E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.527054E-02 -0.465902E-02 0.333162E-01 + atom # 71 + Hellmann-Feynman : 0.121946E+00 -0.702300E-01 0.198100E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195746E-04 -0.302820E-04 0.468857E-02 + Hartree pot. SCF incomplete : 0.405931E-06 -0.216979E-06 -0.119683E-05 + Pulay + GGA : -0.119121E+00 0.685953E-01 -0.199046E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.284453E-02 -0.166521E-02 -0.476570E-02 + atom # 72 + Hellmann-Feynman : 0.464645E-01 -0.266808E-01 0.145064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466952E-03 0.228600E-03 -0.951176E-03 + Hartree pot. SCF incomplete : 0.651042E-06 -0.378256E-06 -0.163838E-05 + Pulay + GGA : -0.435632E-01 0.250031E-01 -0.145647E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.243499E-02 -0.144945E-02 -0.592565E-01 + atom # 73 + Hellmann-Feynman : 0.133558E+00 -0.771421E-01 0.129552E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720694E-05 -0.381988E-05 -0.129006E-04 + Hartree pot. SCF incomplete : 0.951913E-07 -0.166470E-06 0.111470E-05 + Pulay + GGA : -0.132627E+00 0.765973E-01 -0.110423E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.938549E-03 -0.548876E-03 0.190106E-02 + atom # 74 + Hellmann-Feynman : 0.458522E-01 -0.463528E-01 -0.184197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103275E-04 -0.210891E-04 -0.145310E-02 + Hartree pot. SCF incomplete : 0.358507E-06 -0.351550E-06 -0.784693E-06 + Pulay + GGA : -0.428936E-01 0.440090E-01 0.154140E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.296928E-02 -0.236524E-02 -0.315107E-01 + atom # 75 + Hellmann-Feynman : -0.133088E-01 0.766974E-02 -0.686044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181601E-04 -0.103173E-04 -0.235244E-03 + Hartree pot. SCF incomplete : 0.282257E-06 -0.237935E-06 0.679422E-06 + Pulay + GGA : 0.135639E-01 -0.784669E-02 0.664643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.273529E-03 -0.187510E-03 -0.216363E-01 + atom # 76 + Hellmann-Feynman : 0.318344E-01 -0.184217E-01 0.544657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281917E-06 0.318095E-06 0.754915E-04 + Hartree pot. SCF incomplete : -0.902046E-07 -0.575164E-06 -0.260037E-06 + Pulay + GGA : -0.318156E-01 0.184118E-01 -0.544722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.184273E-04 -0.101029E-04 0.105243E-04 + atom # 77 + Hellmann-Feynman : -0.130683E-01 -0.919470E-02 0.456462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937282E-06 0.115898E-04 0.139631E-03 + Hartree pot. SCF incomplete : -0.538750E-06 -0.668904E-06 0.683097E-06 + Pulay + GGA : 0.133950E-01 0.925168E-02 -0.451058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.325235E-03 0.678997E-04 0.554453E-02 + atom # 78 + Hellmann-Feynman : -0.522464E-01 0.301770E-01 -0.514372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498532E-05 0.273102E-05 -0.861445E-04 + Hartree pot. SCF incomplete : -0.955577E-07 -0.195804E-06 0.163033E-06 + Pulay + GGA : 0.521530E-01 -0.301232E-01 0.513403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.984956E-04 0.563405E-04 -0.105454E-02 + atom # 79 + Hellmann-Feynman : 0.162195E+00 -0.936150E-01 0.645024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275552E-04 -0.140933E-04 0.202031E-03 + Hartree pot. SCF incomplete : 0.805513E-07 -0.739016E-06 0.233822E-05 + Pulay + GGA : -0.160039E+00 0.923988E-01 -0.642657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.218326E-02 -0.123101E-02 0.257155E-02 + atom # 80 + Hellmann-Feynman : -0.144477E-01 0.692922E-01 -0.509796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149335E-05 0.235506E-04 -0.181436E-03 + Hartree pot. SCF incomplete : -0.329909E-06 -0.101436E-05 -0.213828E-06 + Pulay + GGA : 0.146094E-01 -0.686226E-01 0.504479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.162901E-03 0.692136E-03 -0.549907E-02 + atom # 81 + Hellmann-Feynman : -0.912493E-01 0.527007E-01 0.373254E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663149E-05 0.343152E-05 -0.177870E-03 + Hartree pot. SCF incomplete : 0.314002E-06 -0.794319E-06 0.444579E-06 + Pulay + GGA : 0.909956E-01 -0.525429E-01 -0.390225E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.260010E-03 0.160433E-03 -0.187454E-02 + atom # 82 + Hellmann-Feynman : -0.373598E+01 0.215600E+01 -0.630366E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233192E-01 -0.134275E-01 0.278149E-01 + Hartree pot. SCF incomplete : -0.339544E-06 0.816404E-07 -0.873722E-06 + Pulay + GGA : 0.393146E+01 -0.226889E+01 0.595420E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.218799E+00 -0.126315E+00 -0.321655E+00 + atom # 83 + Hellmann-Feynman : 0.249397E+00 -0.223921E+00 0.229083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317857E-03 0.106156E-03 0.196097E-02 + Hartree pot. SCF incomplete : 0.805187E-07 -0.810492E-06 0.903605E-06 + Pulay + GGA : -0.239432E+00 0.214392E+00 -0.256319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.102828E-01 -0.942345E-02 -0.252750E-01 + atom # 84 + Hellmann-Feynman : -0.618746E+00 0.357077E+00 -0.132758E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164614E-02 -0.939467E-03 -0.330353E-02 + Hartree pot. SCF incomplete : -0.241065E-06 0.855866E-06 -0.572214E-06 + Pulay + GGA : 0.640252E+00 -0.369478E+00 0.131560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.231523E-01 -0.133391E-01 -0.152886E-01 + atom # 85 + Hellmann-Feynman : 0.120163E+00 0.695216E-01 0.192365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230668E-03 -0.151948E-03 0.490780E-02 + Hartree pot. SCF incomplete : 0.525956E-06 0.487080E-06 -0.146949E-05 + Pulay + GGA : -0.114587E+00 -0.663062E-01 -0.193511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.534572E-02 0.306395E-02 -0.655624E-02 + atom # 86 + Hellmann-Feynman : 0.133254E+00 -0.202547E-01 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500120E-03 -0.139294E-03 -0.140247E-02 + Hartree pot. SCF incomplete : 0.765963E-06 0.203776E-06 -0.161655E-05 + Pulay + GGA : -0.127829E+00 0.198287E-01 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.492562E-02 -0.565119E-03 -0.621559E-01 + atom # 87 + Hellmann-Feynman : -0.493991E-01 -0.285220E-01 0.326088E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170953E-04 0.102064E-04 0.272395E-04 + Hartree pot. SCF incomplete : -0.226955E-06 0.181851E-06 0.159932E-05 + Pulay + GGA : 0.497087E-01 0.286935E-01 -0.577888E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.326532E-03 0.181852E-03 0.271183E-02 + atom # 88 + Hellmann-Feynman : 0.630779E-01 -0.165152E-01 -0.184232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232853E-04 0.141605E-05 -0.145320E-02 + Hartree pot. SCF incomplete : 0.334178E-06 -0.242630E-06 -0.846962E-06 + Pulay + GGA : -0.596053E-01 0.150624E-01 0.154174E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.349620E-02 -0.145167E-02 -0.315119E-01 + atom # 89 + Hellmann-Feynman : 0.547627E-01 -0.323788E-01 -0.686172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233456E-04 0.174554E-04 -0.235758E-03 + Hartree pot. SCF incomplete : 0.209619E-06 0.168671E-06 0.370362E-06 + Pulay + GGA : -0.533340E-01 0.314395E-01 0.665837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.145222E-02 -0.921659E-03 -0.205699E-01 + atom # 90 + Hellmann-Feynman : -0.124920E+00 -0.721456E-01 0.523980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109856E-04 0.634299E-05 0.785626E-04 + Hartree pot. SCF incomplete : -0.224643E-06 0.416572E-06 -0.157189E-06 + Pulay + GGA : 0.123815E+00 0.715078E-01 -0.522928E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.109478E-02 -0.631067E-03 0.113059E-02 + atom # 91 + Hellmann-Feynman : 0.144812E-02 0.159185E-01 0.456448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102133E-04 -0.484483E-05 0.139389E-03 + Hartree pot. SCF incomplete : 0.355224E-07 -0.184013E-06 0.682986E-06 + Pulay + GGA : -0.133389E-02 -0.162278E-01 -0.451045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.104056E-03 -0.314314E-03 0.554308E-02 + atom # 92 + Hellmann-Feynman : -0.232048E-01 -0.884697E-01 -0.486092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102533E-04 0.190212E-04 -0.784192E-04 + Hartree pot. SCF incomplete : -0.254803E-06 0.497189E-06 -0.130438E-06 + Pulay + GGA : 0.227170E-01 0.877176E-01 0.485071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.498274E-03 -0.732530E-03 -0.109938E-02 + atom # 93 + Hellmann-Feynman : 0.146232E-01 0.842114E-02 0.827298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841251E-05 0.425513E-05 0.165770E-03 + Hartree pot. SCF incomplete : 0.372677E-06 0.455239E-07 0.249587E-05 + Pulay + GGA : -0.128919E-01 -0.739586E-02 -0.823424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.174003E-02 0.102958E-02 0.404194E-02 + atom # 94 + Hellmann-Feynman : -0.672222E-01 -0.221383E-01 -0.509804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196649E-04 -0.135090E-04 -0.181743E-03 + Hartree pot. SCF incomplete : 0.226521E-06 -0.163686E-06 -0.454850E-07 + Pulay + GGA : 0.667243E-01 0.216667E-01 0.504486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.517295E-03 -0.485257E-03 -0.549941E-02 + atom # 95 + Hellmann-Feynman : 0.691180E-03 -0.387001E-01 0.132248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154985E-04 0.234811E-04 -0.179754E-03 + Hartree pot. SCF incomplete : 0.296130E-06 0.752569E-06 0.790889E-06 + Pulay + GGA : -0.476017E-03 0.383285E-01 -0.132718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.230958E-03 -0.347343E-03 -0.648009E-03 + atom # 96 + Hellmann-Feynman : -0.986577E+00 -0.569162E+00 -0.136585E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359294E-02 -0.204445E-02 0.274724E-02 + Hartree pot. SCF incomplete : -0.876482E-06 -0.571754E-06 -0.115698E-05 + Pulay + GGA : 0.961358E+00 0.554520E+00 0.137618E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : -0.288134E-01 -0.166871E-01 0.106049E+00 + atom # 97 + Hellmann-Feynman : 0.318699E+00 -0.104028E+00 0.229229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765300E-04 -0.325510E-03 0.194985E-02 + Hartree pot. SCF incomplete : 0.445939E-06 0.266668E-06 0.120647E-05 + Pulay + GGA : -0.305437E+00 0.100229E+00 -0.256434E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.133389E-01 -0.412445E-02 -0.252548E-01 + atom # 98 + Hellmann-Feynman : -0.212036E+00 -0.330940E-01 -0.198198E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150468E-02 -0.189879E-02 -0.730271E-02 + Hartree pot. SCF incomplete : 0.128538E-07 0.542963E-06 -0.772459E-06 + Pulay + GGA : 0.204918E+00 0.359762E-01 0.203676E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.862228E-02 0.983969E-03 0.474771E-01 + atom # 99 + Hellmann-Feynman : 0.876164E-01 0.692007E-01 0.200287E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209543E-03 -0.200227E-03 0.490325E-02 + Hartree pot. SCF incomplete : 0.112136E-06 0.508759E-06 -0.178165E-05 + Pulay + GGA : -0.843175E-01 -0.657100E-01 -0.201224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.308946E-02 0.329095E-02 -0.446489E-02 + atom # 100 + Hellmann-Feynman : 0.490163E-01 0.125697E+00 0.144576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335241E-03 -0.424381E-03 -0.140239E-02 + Hartree pot. SCF incomplete : 0.420057E-06 0.578451E-06 -0.146018E-05 + Pulay + GGA : -0.466721E-01 -0.120784E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.200943E-02 0.448917E-02 -0.621574E-01 + atom # 101 + Hellmann-Feynman : 0.924542E-01 -0.531942E-01 -0.280083E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144218E-04 0.203743E-04 0.301751E-04 + Hartree pot. SCF incomplete : 0.502343E-06 -0.207860E-05 -0.314930E-06 + Pulay + GGA : -0.923502E-01 0.531148E-01 0.306496E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.900373E-04 -0.611439E-04 0.267110E-02 + atom # 102 + Hellmann-Feynman : 0.172225E-01 0.628694E-01 -0.184224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129746E-04 0.193281E-04 -0.145317E-02 + Hartree pot. SCF incomplete : 0.632533E-07 0.700760E-06 -0.948000E-06 + Pulay + GGA : -0.167084E-01 -0.592000E-01 0.154167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.527117E-03 0.368943E-02 -0.315112E-01 + atom # 103 + Hellmann-Feynman : -0.623706E-03 0.635929E-01 -0.686180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265277E-04 0.118266E-04 -0.235836E-03 + Hartree pot. SCF incomplete : -0.177596E-08 0.370533E-06 0.177075E-06 + Pulay + GGA : 0.550263E-03 -0.619304E-01 0.665845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : -0.469172E-04 0.167470E-02 -0.205707E-01 + atom # 104 + Hellmann-Feynman : 0.612151E-01 -0.896079E-01 0.508722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.862471E-05 0.562247E-05 0.766059E-04 + Hartree pot. SCF incomplete : 0.942306E-07 -0.124473E-05 -0.120200E-05 + Pulay + GGA : -0.611025E-01 0.892789E-01 -0.507482E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.104044E-03 -0.324584E-03 0.131568E-02 + atom # 105 + Hellmann-Feynman : 0.145202E-01 -0.671379E-02 0.456455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935863E-05 -0.645164E-05 0.139424E-03 + Hartree pot. SCF incomplete : -0.701315E-07 0.125294E-05 0.390113E-06 + Pulay + GGA : -0.147317E-01 0.696770E-02 -0.451049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.220897E-03 0.248711E-03 0.554500E-02 + atom # 106 + Hellmann-Feynman : -0.882348E-01 0.241431E-01 -0.486066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113946E-04 -0.188367E-04 -0.783894E-04 + Hartree pot. SCF incomplete : -0.105543E-06 -0.517142E-06 -0.272697E-06 + Pulay + GGA : 0.873396E-01 -0.241893E-01 0.485046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.883947E-03 -0.655656E-04 -0.109885E-02 + atom # 107 + Hellmann-Feynman : -0.780613E-01 0.514701E-01 0.793847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773105E-06 0.305422E-04 0.216321E-03 + Hartree pot. SCF incomplete : -0.733905E-06 0.275844E-06 0.209363E-05 + Pulay + GGA : 0.775555E-01 -0.474717E-01 -0.791887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.505759E-03 0.402916E-02 0.217800E-02 + atom # 108 + Hellmann-Feynman : -0.527762E-01 -0.471264E-01 -0.509797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213376E-04 -0.108476E-04 -0.181601E-03 + Hartree pot. SCF incomplete : -0.114339E-06 0.139239E-05 -0.375992E-06 + Pulay + GGA : 0.521180E-01 0.469332E-01 0.504480E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.679635E-03 -0.202669E-03 -0.549893E-02 + atom # 109 + Hellmann-Feynman : -0.331730E-01 0.199513E-01 0.132249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289774E-04 0.581590E-06 -0.179790E-03 + Hartree pot. SCF incomplete : 0.604399E-07 -0.285223E-06 0.110614E-06 + Pulay + GGA : 0.329499E-01 -0.195628E-01 -0.132716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.193985E-03 0.388780E-03 -0.646230E-03 + atom # 110 + Hellmann-Feynman : -0.171150E+00 -0.289469E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306589E-02 -0.314980E-02 0.361945E-02 + Hartree pot. SCF incomplete : -0.948934E-07 -0.999906E-06 -0.109907E-05 + Pulay + GGA : 0.186157E+00 0.323797E+00 0.147948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.119409E-01 0.311770E-01 0.597416E-01 + atom # 111 + Hellmann-Feynman : 0.692916E-01 0.327707E+00 0.229328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241889E-03 0.227274E-03 0.195456E-02 + Hartree pot. SCF incomplete : 0.193309E-06 0.883670E-06 0.113203E-05 + Pulay + GGA : -0.659933E-01 -0.314271E+00 -0.256518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.305662E-02 0.136650E-01 -0.252340E-01 + atom # 112 + Hellmann-Feynman : -0.134765E+00 -0.167193E+00 -0.198184E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240541E-02 -0.353645E-03 -0.733124E-02 + Hartree pot. SCF incomplete : -0.223962E-06 -0.579591E-06 -0.429869E-06 + Pulay + GGA : 0.133695E+00 0.159623E+00 0.203660E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.347637E-02 -0.792377E-02 0.474285E-01 + atom # 113 + Hellmann-Feynman : -0.937862E-05 0.171947E+00 0.186547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145720E-07 -0.327706E-03 0.535515E-02 + Hartree pot. SCF incomplete : -0.981834E-07 0.314423E-06 -0.192616E-05 + Pulay + GGA : 0.875330E-05 -0.165564E+00 -0.187684E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.708924E-06 0.605577E-02 -0.601520E-02 + atom # 114 + Hellmann-Feynman : 0.618739E-01 0.144557E+00 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254459E-04 -0.604725E-03 -0.171167E-02 + Hartree pot. SCF incomplete : 0.128678E-06 0.789189E-06 -0.168716E-05 + Pulay + GGA : -0.592273E-01 -0.139518E+00 -0.145004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.262129E-02 0.443510E-02 -0.651314E-01 + atom # 115 + Hellmann-Feynman : 0.401243E-05 0.540464E-01 -0.589880E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352257E-08 -0.116824E-04 0.354413E-04 + Hartree pot. SCF incomplete : -0.262540E-06 0.631000E-06 0.144977E-05 + Pulay + GGA : -0.337311E-05 -0.535039E-01 0.611765E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.373255E-06 0.531431E-03 0.222536E-02 + atom # 116 + Hellmann-Feynman : -0.879439E-05 0.856711E-01 -0.243135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152469E-08 0.890124E-05 -0.145327E-02 + Hartree pot. SCF incomplete : 0.176704E-06 0.496492E-06 -0.971813E-06 + Pulay + GGA : 0.811899E-05 -0.831904E-01 0.211771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.497171E-06 0.249011E-02 -0.328181E-01 + atom # 117 + Hellmann-Feynman : 0.621652E-02 0.701381E-01 -0.724689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594246E-05 -0.821665E-05 -0.218966E-03 + Hartree pot. SCF incomplete : -0.269840E-07 0.512661E-06 0.113447E-05 + Pulay + GGA : -0.795240E-02 -0.690180E-01 0.702418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.172997E-02 0.111234E-02 -0.224896E-01 + atom # 118 + Hellmann-Feynman : -0.241297E-05 0.962267E-01 0.576179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.768096E-09 -0.118693E-04 0.552824E-04 + Hartree pot. SCF incomplete : -0.354077E-06 0.730719E-06 0.164165E-05 + Pulay + GGA : 0.299019E-05 -0.963748E-01 -0.574194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.222375E-06 -0.159296E-03 0.204214E-02 + atom # 119 + Hellmann-Feynman : 0.119615E-05 -0.285279E-01 0.434975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136048E-08 -0.108241E-04 0.142564E-03 + Hartree pot. SCF incomplete : -0.463318E-07 0.407272E-06 0.482345E-06 + Pulay + GGA : -0.742060E-06 0.287502E-01 -0.429092E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.406399E-06 0.211912E-03 0.602618E-02 + atom # 120 + Hellmann-Feynman : 0.468893E-01 0.734553E-01 -0.464386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438499E-05 -0.714743E-05 -0.758574E-04 + Hartree pot. SCF incomplete : -0.557482E-06 -0.109389E-06 0.163009E-05 + Pulay + GGA : -0.466474E-01 -0.732958E-01 0.463708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.236930E-03 0.152320E-03 -0.751884E-03 + atom # 121 + Hellmann-Feynman : 0.522206E-05 -0.535218E-01 0.712220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232424E-09 -0.204943E-04 0.212719E-03 + Hartree pot. SCF incomplete : -0.339222E-06 -0.324348E-06 0.139108E-05 + Pulay + GGA : -0.501060E-05 0.545026E-01 -0.707111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.127991E-06 0.959934E-03 0.532353E-02 + atom # 122 + Hellmann-Feynman : 0.176767E-05 0.282910E-01 -0.487985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.733619E-09 0.175446E-05 -0.186907E-03 + Hartree pot. SCF incomplete : -0.270991E-06 0.922791E-06 -0.449089E-06 + Pulay + GGA : -0.213448E-05 -0.284495E-01 0.482748E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.637067E-06 -0.155859E-03 -0.542368E-02 + atom # 123 + Hellmann-Feynman : 0.137585E+00 0.120362E+00 0.111528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122479E-04 0.279082E-04 -0.142176E-03 + Hartree pot. SCF incomplete : -0.136467E-06 0.118106E-06 0.178928E-05 + Pulay + GGA : -0.136768E+00 -0.119430E+00 -0.113794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.828277E-03 0.960117E-03 -0.240570E-02 + atom # 124 + Hellmann-Feynman : -0.158190E-04 0.254012E-01 -0.141407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.368595E-06 -0.337359E-03 0.568396E-02 + Hartree pot. SCF incomplete : 0.292290E-06 0.613981E-06 -0.104436E-05 + Pulay + GGA : 0.590697E-05 -0.183715E-01 0.142055E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.998829E-05 0.669294E-02 0.705113E-01 + atom # 125 + Hellmann-Feynman : -0.174248E-05 0.375843E-02 0.402518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.528228E-07 -0.844681E-04 0.193287E-02 + Hartree pot. SCF incomplete : 0.773590E-07 0.769233E-07 0.123834E-05 + Pulay + GGA : -0.198617E-05 0.382129E-02 -0.411535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.370411E-05 0.749533E-02 -0.708331E-02 + atom # 126 + Hellmann-Feynman : -0.151941E-01 -0.634219E-01 -0.214458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758615E-03 -0.119453E-03 -0.672742E-02 + Hartree pot. SCF incomplete : -0.173625E-05 -0.139908E-05 0.126615E-05 + Pulay + GGA : 0.173800E-01 0.704547E-01 0.218460E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.142556E-02 0.691188E-02 0.332933E-01 + atom # 127 + Hellmann-Feynman : -0.437748E-01 -0.251270E-01 0.193746E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224210E-04 -0.318076E-04 0.545783E-02 + Hartree pot. SCF incomplete : -0.193369E-06 0.656110E-07 -0.200179E-05 + Pulay + GGA : 0.430864E-01 0.247258E-01 -0.194454E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : -0.710987E-03 -0.432940E-03 -0.162892E-02 + atom # 128 + Hellmann-Feynman : -0.578147E-05 0.217934E+00 0.141615E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273938E-07 -0.145125E-03 -0.316916E-02 + Hartree pot. SCF incomplete : -0.109026E-06 0.557016E-06 -0.155690E-05 + Pulay + GGA : 0.571666E-05 -0.211354E+00 -0.142320E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.146439E-06 0.643562E-02 -0.737105E-01 + atom # 129 + Hellmann-Feynman : -0.187798E+00 -0.108420E+00 -0.629429E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278695E-05 -0.126277E-05 0.160550E-04 + Hartree pot. SCF incomplete : -0.119620E-05 -0.288769E-06 0.977323E-06 + Pulay + GGA : 0.186678E+00 0.107766E+00 0.662272E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.112431E-02 -0.655376E-03 0.330134E-02 + atom # 130 + Hellmann-Feynman : 0.502620E-01 0.276959E-01 -0.138332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457858E-05 -0.491814E-05 -0.145857E-02 + Hartree pot. SCF incomplete : 0.840729E-07 -0.276827E-07 -0.888317E-06 + Pulay + GGA : -0.478095E-01 -0.268508E-01 0.112538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.245710E-02 0.840234E-03 -0.272541E-01 + atom # 131 + Hellmann-Feynman : 0.792477E-06 -0.765354E-01 -0.770389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104070E-08 0.314259E-04 -0.213066E-03 + Hartree pot. SCF incomplete : 0.117777E-07 -0.552247E-06 -0.280171E-06 + Pulay + GGA : -0.488990E-06 0.749798E-01 0.748368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.314223E-06 -0.152467E-02 -0.222335E-01 + atom # 132 + Hellmann-Feynman : -0.844654E-01 -0.487428E-01 0.538671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117778E-04 0.692621E-05 0.704625E-04 + Hartree pot. SCF incomplete : -0.464591E-06 -0.658068E-06 0.305328E-06 + Pulay + GGA : 0.837378E-01 0.483248E-01 -0.538969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.716347E-03 -0.411785E-03 -0.226460E-03 + atom # 133 + Hellmann-Feynman : 0.151423E-01 0.149729E-01 0.444059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121657E-04 0.705055E-05 0.153824E-03 + Hartree pot. SCF incomplete : -0.370919E-05 0.690846E-07 0.980484E-06 + Pulay + GGA : -0.147375E-01 -0.148017E-01 -0.438569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.413238E-03 0.178305E-03 0.564496E-02 + atom # 134 + Hellmann-Feynman : 0.255207E-05 -0.157633E+00 -0.451808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314512E-08 0.208678E-04 -0.736617E-04 + Hartree pot. SCF incomplete : -0.175710E-06 -0.548926E-06 -0.134926E-05 + Pulay + GGA : -0.191568E-05 0.156096E+00 0.452162E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.457531E-06 -0.151722E-02 0.279323E-03 + atom # 135 + Hellmann-Feynman : -0.209574E-01 -0.120773E-01 0.685449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.925421E-05 -0.474179E-05 0.232920E-03 + Hartree pot. SCF incomplete : 0.163110E-05 0.328976E-06 -0.451374E-06 + Pulay + GGA : 0.211562E-01 0.122204E-01 -0.675308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.191187E-03 0.138734E-03 0.103730E-01 + atom # 136 + Hellmann-Feynman : -0.546290E-01 0.559014E-01 -0.511486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249931E-04 -0.768911E-06 -0.177159E-03 + Hartree pot. SCF incomplete : -0.330295E-05 0.146069E-06 0.809592E-07 + Pulay + GGA : 0.542151E-01 -0.543004E-01 0.506390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.392191E-03 0.160040E-02 -0.527348E-02 + atom # 137 + Hellmann-Feynman : 0.629869E-05 -0.204293E+00 0.168998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244763E-08 0.221597E-05 -0.152016E-03 + Hartree pot. SCF incomplete : 0.924152E-07 0.268711E-06 -0.251579E-06 + Pulay + GGA : -0.528942E-05 0.204337E+00 -0.167162E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.109924E-05 0.460423E-04 0.168393E-02 + atom # 138 + Hellmann-Feynman : 0.304107E-01 0.174486E-01 -0.143264E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248920E-03 0.188623E-03 0.571780E-02 + Hartree pot. SCF incomplete : 0.213770E-06 0.755019E-07 -0.114171E-05 + Pulay + GGA : -0.312159E-01 -0.179087E-01 0.143874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.556041E-03 -0.271445E-03 0.667675E-01 + atom # 139 + Hellmann-Feynman : 0.409250E-01 -0.117356E+00 0.234584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693953E-04 -0.849821E-04 0.191936E-02 + Hartree pot. SCF incomplete : 0.336724E-06 -0.202461E-07 0.130645E-05 + Pulay + GGA : -0.408663E-01 0.117853E+00 -0.236649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.128407E-03 0.411746E-03 -0.144059E-03 + atom # 140 + Hellmann-Feynman : 0.387746E-04 -0.913583E-01 -0.189992E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138190E-06 -0.105681E-03 -0.615219E-02 + Hartree pot. SCF incomplete : -0.188153E-05 -0.152799E-05 0.224766E-05 + Pulay + GGA : -0.250289E-04 0.914686E-01 0.194251E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.120024E-04 0.303427E-05 0.364325E-01 + atom # 141 + Hellmann-Feynman : 0.148772E+00 -0.857133E-01 0.186549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267675E-03 0.135635E-03 0.535509E-02 + Hartree pot. SCF incomplete : 0.390498E-06 -0.341806E-06 -0.227945E-05 + Pulay + GGA : -0.143242E+00 0.825185E-01 -0.187685E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.526276E-02 -0.305946E-02 -0.601318E-02 + atom # 142 + Hellmann-Feynman : 0.188624E+00 -0.108748E+00 0.141614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904440E-04 0.110920E-04 -0.316925E-02 + Hartree pot. SCF incomplete : 0.428929E-06 -0.156970E-06 -0.154003E-05 + Pulay + GGA : -0.182928E+00 0.105457E+00 -0.142319E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.560646E-02 -0.328000E-02 -0.737157E-01 + atom # 143 + Hellmann-Feynman : 0.468212E-01 -0.270337E-01 -0.589968E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104524E-04 0.649449E-05 0.354120E-04 + Hartree pot. SCF incomplete : -0.143647E-06 0.293662E-06 0.811466E-06 + Pulay + GGA : -0.463456E-01 0.267520E-01 0.611853E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.465003E-03 -0.274900E-03 0.222479E-02 + atom # 144 + Hellmann-Feynman : 0.491088E-01 0.297163E-01 -0.138347E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189348E-05 0.632918E-05 -0.145860E-02 + Hartree pot. SCF incomplete : 0.382719E-07 -0.319208E-06 -0.963181E-06 + Pulay + GGA : -0.471137E-01 -0.280771E-01 0.112552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.199322E-02 0.164518E-02 -0.272545E-01 + atom # 145 + Hellmann-Feynman : -0.662792E-01 0.382522E-01 -0.770393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270607E-04 -0.153603E-04 -0.213029E-03 + Hartree pot. SCF incomplete : -0.157966E-07 -0.257906E-06 0.708879E-06 + Pulay + GGA : 0.649576E-01 -0.375184E-01 0.748372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : -0.129454E-02 0.718190E-03 -0.222338E-01 + atom # 146 + Hellmann-Feynman : 0.833517E-01 -0.481313E-01 0.576206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103969E-04 0.599965E-05 0.553588E-04 + Hartree pot. SCF incomplete : -0.395206E-07 0.102053E-06 -0.400565E-08 + Pulay + GGA : -0.834801E-01 0.482074E-01 -0.574221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.138889E-03 0.822389E-04 0.204026E-02 + atom # 147 + Hellmann-Feynman : 0.205407E-01 0.564886E-02 0.444066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120944E-04 0.711488E-05 0.153783E-03 + Hartree pot. SCF incomplete : 0.756776E-06 -0.142923E-06 0.625530E-06 + Pulay + GGA : -0.201922E-01 -0.538686E-02 -0.438575E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.361308E-03 0.268977E-03 0.564566E-02 + atom # 148 + Hellmann-Feynman : -0.136524E+00 0.788365E-01 -0.451812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182729E-04 -0.108425E-04 -0.736162E-04 + Hartree pot. SCF incomplete : 0.463252E-07 0.108107E-05 0.186841E-05 + Pulay + GGA : 0.135192E+00 -0.780685E-01 0.452163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.131337E-02 0.758206E-03 0.279012E-03 + atom # 149 + Hellmann-Feynman : -0.463753E-01 0.267584E-01 0.712226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187113E-04 0.113241E-04 0.212091E-03 + Hartree pot. SCF incomplete : -0.621875E-06 0.683797E-06 0.135662E-05 + Pulay + GGA : 0.472010E-01 -0.272083E-01 -0.707118E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.806385E-03 -0.437844E-03 0.532086E-02 + atom # 150 + Hellmann-Feynman : 0.211094E-01 -0.752317E-01 -0.511502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120222E-04 0.215282E-04 -0.177013E-03 + Hartree pot. SCF incomplete : 0.844305E-06 -0.183685E-06 -0.348831E-06 + Pulay + GGA : -0.199312E-01 0.740715E-01 0.506403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.119106E-02 -0.113878E-02 -0.527617E-02 + atom # 151 + Hellmann-Feynman : -0.176904E+00 0.102177E+00 0.168977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249473E-05 -0.190463E-05 -0.152140E-03 + Hartree pot. SCF incomplete : 0.184194E-06 0.120041E-05 0.164600E-05 + Pulay + GGA : 0.176933E+00 -0.102183E+00 -0.167144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.320428E-04 -0.732914E-05 0.168273E-02 + atom # 152 + Hellmann-Feynman : 0.222151E-01 -0.129263E-01 -0.141405E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337434E-03 0.240480E-03 0.568264E-02 + Hartree pot. SCF incomplete : 0.466910E-06 0.861959E-07 -0.896553E-06 + Pulay + GGA : -0.161473E-01 0.942177E-02 0.142053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.573082E-02 -0.326400E-02 0.705150E-01 + atom # 153 + Hellmann-Feynman : -0.811287E-01 0.940464E-01 0.234579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398149E-04 0.104890E-03 0.191963E-02 + Hartree pot. SCF incomplete : 0.413911E-07 -0.643018E-06 0.529597E-06 + Pulay + GGA : 0.815541E-01 -0.941813E-01 -0.236643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.385661E-03 -0.306962E-04 -0.143164E-03 + atom # 154 + Hellmann-Feynman : -0.789177E-01 0.454127E-01 -0.189990E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109836E-03 0.804437E-04 -0.615320E-02 + Hartree pot. SCF incomplete : -0.191229E-05 -0.105954E-05 0.148980E-05 + Pulay + GGA : 0.790297E-01 -0.454655E-01 0.194248E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.320601E-06 0.266281E-04 0.364300E-01 + atom # 155 + Hellmann-Feynman : 0.103634E+00 0.415131E-01 0.200284E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261832E-03 -0.109624E-03 0.490341E-02 + Hartree pot. SCF incomplete : 0.688239E-06 -0.255674E-06 -0.179853E-05 + Pulay + GGA : -0.989582E-01 -0.404068E-01 -0.201221E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.441451E-02 0.996476E-03 -0.446592E-02 + atom # 156 + Hellmann-Feynman : 0.156061E+00 -0.185544E-01 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501321E-03 0.218923E-03 -0.171198E-02 + Hartree pot. SCF incomplete : 0.106928E-05 -0.440856E-06 -0.162520E-05 + Pulay + GGA : -0.150377E+00 0.183266E-01 -0.145004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.518388E-02 -0.941208E-05 -0.651321E-01 + atom # 157 + Hellmann-Feynman : 0.154206E-03 0.106675E+00 -0.279991E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101361E-04 -0.220750E-04 0.301717E-04 + Hartree pot. SCF incomplete : -0.178685E-06 -0.443997E-06 0.106471E-05 + Pulay + GGA : -0.168062E-03 -0.106552E+00 0.306406E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.389896E-05 0.100333E-03 0.267279E-02 + atom # 158 + Hellmann-Feynman : 0.741868E-01 -0.428160E-01 -0.243139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775478E-05 -0.454922E-05 -0.145321E-02 + Hartree pot. SCF incomplete : 0.360955E-06 0.255619E-07 -0.941640E-06 + Pulay + GGA : -0.720011E-01 0.415116E-01 0.211775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.219382E-02 -0.130888E-02 -0.328176E-01 + atom # 159 + Hellmann-Feynman : 0.638745E-01 -0.297219E-01 -0.724687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.428879E-05 0.969824E-05 -0.218932E-03 + Hartree pot. SCF incomplete : 0.378961E-06 -0.503484E-07 0.927813E-06 + Pulay + GGA : -0.637462E-01 0.276142E-01 0.702416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.124333E-03 -0.209811E-02 -0.224888E-01 + atom # 160 + Hellmann-Feynman : -0.469950E-01 0.978224E-01 0.508724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.439747E-06 -0.101656E-04 0.768588E-04 + Hartree pot. SCF incomplete : -0.865600E-07 -0.696176E-06 0.451901E-07 + Pulay + GGA : 0.467641E-01 -0.975563E-01 -0.507485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.230568E-03 0.255270E-03 0.131521E-02 + atom # 161 + Hellmann-Feynman : -0.246948E-01 0.142560E-01 0.434980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.941014E-05 0.556799E-05 0.142672E-03 + Hartree pot. SCF incomplete : -0.256996E-06 -0.560301E-06 0.486821E-06 + Pulay + GGA : 0.248900E-01 -0.143677E-01 -0.429096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.185551E-03 -0.106737E-03 0.602742E-02 + atom # 162 + Hellmann-Feynman : 0.870505E-01 0.389475E-02 -0.464386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.821556E-05 -0.371970E-06 -0.758437E-04 + Hartree pot. SCF incomplete : -0.123893E-05 -0.103733E-05 0.135214E-05 + Pulay + GGA : -0.867904E-01 -0.376545E-02 0.463709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.250599E-03 0.127890E-03 -0.750732E-03 + atom # 163 + Hellmann-Feynman : 0.560058E-02 -0.933594E-01 0.793815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258381E-04 -0.142305E-04 0.215997E-03 + Hartree pot. SCF incomplete : -0.142546E-06 -0.568350E-06 0.290578E-05 + Pulay + GGA : -0.241039E-02 0.909636E-01 -0.791859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.321589E-02 -0.241068E-02 0.217482E-02 + atom # 164 + Hellmann-Feynman : 0.245288E-01 -0.141452E-01 -0.487994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177083E-05 -0.131372E-05 -0.186966E-03 + Hartree pot. SCF incomplete : 0.120997E-06 -0.823479E-06 0.670122E-07 + Pulay + GGA : -0.246648E-01 0.142261E-01 0.482758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.134076E-03 0.787706E-04 -0.542291E-02 + atom # 165 + Hellmann-Feynman : 0.173041E+00 0.589758E-01 0.111509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306388E-04 -0.420584E-05 -0.142166E-03 + Hartree pot. SCF incomplete : -0.116494E-05 -0.158709E-05 0.139121E-05 + Pulay + GGA : -0.171833E+00 -0.587181E-01 -0.113775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.123802E-02 0.251933E-03 -0.240701E-02 + atom # 166 + Hellmann-Feynman : -0.335671E+00 -0.389044E-02 -0.147389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.425617E-02 -0.105995E-02 0.356042E-02 + Hartree pot. SCF incomplete : -0.884541E-06 0.209350E-06 -0.147563E-05 + Pulay + GGA : 0.372662E+00 -0.192902E-03 0.147952E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.327334E-01 -0.514308E-02 0.598683E-01 + atom # 167 + Hellmann-Feynman : 0.328067E-02 -0.194342E-02 0.402562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.747274E-04 0.452129E-04 0.192958E-02 + Hartree pot. SCF incomplete : -0.476165E-06 -0.174835E-06 0.123146E-05 + Pulay + GGA : 0.325426E-02 -0.179089E-02 -0.411590E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.645973E-02 -0.368927E-02 -0.709730E-02 + atom # 168 + Hellmann-Feynman : -0.623000E-01 0.182686E-01 -0.214469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512568E-03 -0.553799E-03 -0.671505E-02 + Hartree pot. SCF incomplete : -0.219698E-06 0.331975E-06 -0.302517E-06 + Pulay + GGA : 0.694825E-01 -0.199063E-01 0.218474E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.666968E-02 -0.219112E-02 0.333384E-01 + atom # 169 + Hellmann-Feynman : 0.575990E-01 -0.340742E-01 0.191676E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205012E-03 -0.214137E-03 0.520909E-02 + Hartree pot. SCF incomplete : 0.501255E-06 0.233972E-06 -0.188956E-05 + Pulay + GGA : -0.548759E-01 0.339777E-01 -0.192705E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.251857E-02 -0.310422E-03 -0.508026E-02 + atom # 170 + Hellmann-Feynman : 0.138926E+00 0.685729E-02 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.282470E-03 -0.232184E-04 -0.252196E-02 + Hartree pot. SCF incomplete : 0.448295E-06 -0.163137E-06 -0.166506E-05 + Pulay + GGA : -0.134323E+00 -0.643876E-02 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.432112E-02 0.395150E-03 -0.740312E-01 + atom # 171 + Hellmann-Feynman : -0.895430E-02 -0.117136E+00 -0.150802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.483180E-05 0.308730E-05 0.292886E-04 + Hartree pot. SCF incomplete : -0.115059E-05 0.915230E-06 0.593953E-07 + Pulay + GGA : 0.885081E-02 0.116866E+00 0.152049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.998070E-04 -0.265769E-03 0.127677E-02 + atom # 172 + Hellmann-Feynman : 0.113591E-01 -0.672769E-02 -0.235297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198479E-04 0.152181E-04 -0.143466E-02 + Hartree pot. SCF incomplete : 0.223544E-06 0.176936E-07 -0.761895E-06 + Pulay + GGA : -0.111510E-01 0.777087E-02 0.204611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.228161E-03 0.105841E-02 -0.321216E-01 + atom # 173 + Hellmann-Feynman : -0.212804E-01 -0.278729E-01 -0.679650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365569E-05 -0.849912E-05 -0.219461E-03 + Hartree pot. SCF incomplete : 0.232096E-07 0.450019E-06 0.255649E-06 + Pulay + GGA : 0.207970E-01 0.268879E-01 0.659889E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.479749E-03 -0.993074E-03 -0.199805E-01 + atom # 174 + Hellmann-Feynman : -0.303580E-02 -0.735377E-01 0.423054E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.995539E-06 0.835013E-05 0.739879E-04 + Hartree pot. SCF incomplete : -0.796890E-06 0.874818E-06 -0.137761E-05 + Pulay + GGA : 0.294820E-02 0.728858E-01 -0.423214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.893969E-04 -0.642656E-03 -0.871585E-04 + atom # 175 + Hellmann-Feynman : -0.170889E-01 0.181251E-02 0.431791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107743E-04 0.938969E-05 0.125391E-03 + Hartree pot. SCF incomplete : 0.141233E-05 0.184820E-06 0.899648E-06 + Pulay + GGA : 0.168496E-01 -0.109746E-02 -0.426946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.248636E-03 0.724628E-03 0.497105E-02 + atom # 176 + Hellmann-Feynman : -0.782778E-01 -0.407995E-01 -0.405072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461767E-05 -0.139413E-06 -0.733862E-04 + Hartree pot. SCF incomplete : 0.714488E-06 0.297566E-07 -0.126923E-05 + Pulay + GGA : 0.777905E-01 0.399356E-01 0.404677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.482011E-03 -0.864057E-03 -0.469619E-03 + atom # 177 + Hellmann-Feynman : -0.515140E-01 -0.361161E-01 0.780263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137893E-04 -0.227727E-04 0.177148E-03 + Hartree pot. SCF incomplete : 0.468598E-06 -0.262244E-06 0.207325E-05 + Pulay + GGA : 0.504439E-01 0.354525E-01 -0.770467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.105578E-02 -0.686652E-03 0.997526E-02 + atom # 178 + Hellmann-Feynman : 0.647313E-01 -0.134129E-01 -0.473099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243436E-05 0.167598E-05 -0.157379E-03 + Hartree pot. SCF incomplete : 0.139145E-05 -0.126794E-06 0.193015E-08 + Pulay + GGA : -0.638581E-01 0.142358E-01 0.468254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.872166E-03 0.824501E-03 -0.500189E-02 + atom # 179 + Hellmann-Feynman : -0.336656E-01 -0.409120E-01 0.211729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139397E-04 -0.295338E-04 -0.148196E-03 + Hartree pot. SCF incomplete : 0.705321E-06 0.283887E-08 -0.204903E-06 + Pulay + GGA : 0.329637E-01 0.407719E-01 -0.208308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.687197E-03 -0.169573E-03 0.327172E-02 + atom # 180 + Hellmann-Feynman : -0.101663E+00 -0.665323E-01 -0.142348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449151E-04 -0.212456E-02 0.928343E-02 + Hartree pot. SCF incomplete : 0.601398E-07 0.178813E-06 -0.166391E-05 + Pulay + GGA : 0.984236E-01 0.693599E-01 0.142964E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.328379E-02 0.703208E-03 0.709139E-01 + atom # 181 + Hellmann-Feynman : -0.151379E+00 0.205275E-01 0.322564E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.733143E-04 0.166555E-04 0.171314E-02 + Hartree pot. SCF incomplete : -0.436505E-06 0.316139E-06 0.855384E-06 + Pulay + GGA : 0.149057E+00 -0.192447E-01 -0.319068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.224872E-02 0.129980E-02 0.520988E-02 + atom # 182 + Hellmann-Feynman : 0.149308E-01 -0.736711E-02 -0.192302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129363E-03 -0.722160E-03 -0.636688E-02 + Hartree pot. SCF incomplete : -0.176005E-06 0.770378E-06 0.169752E-06 + Pulay + GGA : -0.157384E-01 0.838240E-02 0.196885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.937079E-03 0.293900E-03 0.394626E-01 + atom # 183 + Hellmann-Feynman : -0.838218E-03 0.671281E-01 0.191678E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271792E-03 -0.985845E-04 0.520894E-02 + Hartree pot. SCF incomplete : 0.166630E-06 0.190788E-06 -0.169289E-05 + Pulay + GGA : 0.211949E-02 -0.647257E-01 -0.192707E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.100965E-02 0.230401E-02 -0.508061E-02 + atom # 184 + Hellmann-Feynman : 0.480576E-01 0.278597E-01 0.145225E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331327E-03 -0.231928E-03 -0.192186E-02 + Hartree pot. SCF incomplete : 0.403178E-06 0.237215E-06 -0.161856E-05 + Pulay + GGA : -0.458962E-01 -0.266102E-01 -0.145822E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.183041E-02 0.101784E-02 -0.616530E-01 + atom # 185 + Hellmann-Feynman : -0.105919E+00 0.508127E-01 -0.150820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457175E-05 0.338278E-05 0.294011E-04 + Hartree pot. SCF incomplete : -0.806249E-07 -0.148991E-05 -0.495711E-07 + Pulay + GGA : 0.105640E+00 -0.507766E-01 0.152068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.275257E-03 0.380199E-04 0.127692E-02 + atom # 186 + Hellmann-Feynman : -0.304233E-02 -0.177412E-02 -0.146252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158036E-04 0.903200E-05 -0.144345E-02 + Hartree pot. SCF incomplete : 0.494321E-06 0.426086E-06 -0.117066E-05 + Pulay + GGA : 0.334532E-02 0.190617E-02 0.120247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.319283E-03 0.141507E-03 -0.274498E-01 + atom # 187 + Hellmann-Feynman : -0.420255E-01 -0.242820E-01 -0.662026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166476E-04 -0.941291E-05 -0.237940E-03 + Hartree pot. SCF incomplete : 0.280897E-06 0.241911E-06 -0.209554E-06 + Pulay + GGA : 0.408351E-01 0.235653E-01 0.640818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.120673E-02 -0.725868E-03 -0.214465E-01 + atom # 188 + Hellmann-Feynman : -0.651750E-01 0.341161E-01 0.423057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.664933E-05 -0.495258E-05 0.740915E-04 + Hartree pot. SCF incomplete : -0.559866E-08 -0.910024E-06 -0.984049E-06 + Pulay + GGA : 0.645662E-01 -0.338642E-01 -0.423217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.602087E-03 0.246018E-03 -0.869729E-04 + atom # 189 + Hellmann-Feynman : -0.546689E-01 -0.315781E-01 0.474374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140822E-04 -0.813053E-05 0.140442E-03 + Hartree pot. SCF incomplete : -0.173730E-06 0.116547E-05 0.267187E-06 + Pulay + GGA : 0.548890E-01 0.317030E-01 -0.468950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.205920E-03 0.117926E-03 0.556480E-02 + atom # 190 + Hellmann-Feynman : 0.139455E-01 0.804369E-02 -0.385425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136519E-04 -0.808032E-05 -0.720199E-04 + Hartree pot. SCF incomplete : 0.291585E-06 -0.252830E-06 -0.152340E-06 + Pulay + GGA : -0.142056E-01 -0.819397E-02 0.384455E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.273523E-03 -0.158613E-03 -0.104182E-02 + atom # 191 + Hellmann-Feynman : -0.570233E-01 -0.265224E-01 0.780283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128327E-04 0.235888E-04 0.177609E-03 + Hartree pot. SCF incomplete : 0.128371E-06 -0.223935E-05 0.396523E-06 + Pulay + GGA : 0.558888E-01 0.259731E-01 -0.770480E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.114720E-02 -0.528014E-03 0.998154E-02 + atom # 192 + Hellmann-Feynman : 0.165849E-01 0.955502E-02 -0.488271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174640E-04 0.958006E-05 -0.153276E-03 + Hartree pot. SCF incomplete : -0.375140E-07 0.128050E-05 -0.404194E-06 + Pulay + GGA : -0.163589E-01 -0.942558E-02 0.482291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.243432E-03 0.140298E-03 -0.613419E-02 + atom # 193 + Hellmann-Feynman : -0.298328E-01 -0.172126E-01 0.109072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212979E-04 -0.130781E-04 -0.178738E-03 + Hartree pot. SCF incomplete : 0.122223E-06 -0.280613E-06 0.274920E-06 + Pulay + GGA : 0.282695E-01 0.163217E-01 -0.107510E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.158446E-02 -0.904268E-03 0.138286E-02 + atom # 194 + Hellmann-Feynman : -0.108392E+00 -0.550549E-01 -0.142349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188996E-02 0.110014E-02 0.927763E-02 + Hartree pot. SCF incomplete : 0.341791E-06 0.292656E-06 -0.170273E-05 + Pulay + GGA : 0.109254E+00 0.508401E-01 0.142966E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.102687E-02 -0.311442E-02 0.709276E-01 + atom # 195 + Hellmann-Feynman : -0.920837E-01 -0.531789E-01 0.277072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299923E-03 0.171997E-03 0.160310E-02 + Hartree pot. SCF incomplete : 0.133970E-05 -0.287301E-07 0.134012E-05 + Pulay + GGA : 0.888777E-01 0.513739E-01 -0.274084E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.290467E-02 -0.163300E-02 0.459209E-02 + atom # 196 + Hellmann-Feynman : -0.304857E-01 -0.177297E-01 -0.184940E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118437E-02 -0.665054E-03 -0.721042E-02 + Hartree pot. SCF incomplete : -0.279610E-06 -0.116535E-05 -0.337854E-06 + Pulay + GGA : 0.282339E-01 0.164225E-01 0.189766E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.343648E-02 -0.197340E-02 0.410499E-01 + atom # 197 + Hellmann-Feynman : -0.286663E-01 0.255487E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220839E-03 -0.980361E-04 0.523867E-02 + Hartree pot. SCF incomplete : -0.992757E-07 0.133449E-07 -0.171054E-05 + Pulay + GGA : 0.281450E-01 -0.244959E-01 -0.196146E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.742281E-03 0.954757E-03 -0.174672E-02 + atom # 198 + Hellmann-Feynman : 0.752918E-01 0.116996E+00 0.142036E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125973E-03 -0.294221E-03 -0.252172E-02 + Hartree pot. SCF incomplete : 0.147034E-06 0.285708E-06 -0.174035E-05 + Pulay + GGA : -0.726302E-01 -0.113220E+00 -0.142751E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.253572E-02 0.348190E-02 -0.740341E-01 + atom # 199 + Hellmann-Feynman : -0.921784E-01 -0.370997E-01 -0.756284E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.668551E-05 0.476423E-05 0.260580E-04 + Hartree pot. SCF incomplete : 0.468646E-06 0.416174E-06 0.563225E-06 + Pulay + GGA : 0.913556E-01 0.370583E-01 0.789035E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.815728E-03 -0.361552E-04 0.330164E-02 + atom # 200 + Hellmann-Feynman : -0.151361E-03 0.132292E-01 -0.235261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231202E-04 0.941508E-05 -0.143472E-02 + Hartree pot. SCF incomplete : 0.565005E-07 0.584433E-06 -0.455967E-06 + Pulay + GGA : 0.119558E-02 -0.136339E-01 0.204574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.106740E-02 -0.394692E-03 -0.321218E-01 + atom # 201 + Hellmann-Feynman : -0.347552E-01 -0.453174E-02 -0.679629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.567453E-05 0.765695E-05 -0.219546E-03 + Hartree pot. SCF incomplete : 0.470857E-07 0.385325E-06 0.937427E-06 + Pulay + GGA : 0.336867E-01 0.456017E-02 0.659867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.107408E-02 0.364773E-04 -0.199807E-01 + atom # 202 + Hellmann-Feynman : -0.746385E-01 0.544838E-02 0.546348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102871E-04 0.123712E-04 0.527045E-04 + Hartree pot. SCF incomplete : 0.973916E-07 0.449647E-06 0.141834E-05 + Pulay + GGA : 0.741431E-01 -0.463633E-02 -0.544845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.485094E-03 0.824867E-03 0.155663E-02 + atom # 203 + Hellmann-Feynman : -0.696860E-02 -0.157018E-01 0.431772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262776E-05 -0.139791E-04 0.124951E-03 + Hartree pot. SCF incomplete : 0.452593E-06 -0.908800E-07 0.112043E-05 + Pulay + GGA : 0.746739E-02 0.151391E-01 -0.426927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.501876E-03 -0.576719E-03 0.497167E-02 + atom # 204 + Hellmann-Feynman : -0.744875E-01 -0.473512E-01 -0.405062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228584E-05 0.362715E-05 -0.732625E-04 + Hartree pot. SCF incomplete : 0.122842E-06 0.575065E-07 0.148087E-05 + Pulay + GGA : 0.734952E-01 0.473626E-01 0.404664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.989927E-03 0.150054E-04 -0.470214E-03 + atom # 205 + Hellmann-Feynman : -0.846591E-01 -0.109748E+00 0.614763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214247E-04 0.102592E-04 0.174674E-03 + Hartree pot. SCF incomplete : 0.118712E-06 -0.124073E-05 0.115271E-05 + Pulay + GGA : 0.831576E-01 0.107957E+00 -0.605336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.147999E-02 -0.178223E-02 0.960300E-02 + atom # 206 + Hellmann-Feynman : 0.207581E-01 0.627523E-01 -0.473100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.562843E-06 -0.356201E-05 -0.157536E-03 + Hartree pot. SCF incomplete : 0.656408E-06 0.638532E-07 0.428412E-07 + Pulay + GGA : -0.196100E-01 -0.624051E-01 0.468255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.114928E-02 0.343747E-03 -0.500271E-02 + atom # 207 + Hellmann-Feynman : -0.522991E-01 -0.864129E-02 0.211740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180818E-04 0.258719E-04 -0.147881E-03 + Hartree pot. SCF incomplete : 0.966897E-06 0.318441E-07 0.824987E-06 + Pulay + GGA : 0.518152E-01 0.812118E-02 -0.208321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.500971E-03 -0.494204E-03 0.327193E-02 + atom # 208 + Hellmann-Feynman : -0.176227E-01 -0.137236E+00 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731546E-04 -0.740198E-03 0.588136E-02 + Hartree pot. SCF incomplete : -0.396781E-06 0.714344E-06 -0.129418E-05 + Pulay + GGA : 0.198129E-01 0.138111E+00 0.142367E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.211660E-02 0.135407E-03 0.698769E-01 + atom # 209 + Hellmann-Feynman : -0.579451E-01 -0.141308E+00 0.322529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.506733E-04 0.549108E-04 0.171209E-02 + Hartree pot. SCF incomplete : -0.309856E-06 -0.521127E-06 0.972489E-06 + Pulay + GGA : 0.578584E-01 0.138724E+00 -0.319034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.362886E-04 -0.252925E-02 0.520811E-02 + atom # 210 + Hellmann-Feynman : 0.120365E-02 0.164105E-01 -0.192295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706632E-03 0.272713E-03 -0.637502E-02 + Hartree pot. SCF incomplete : -0.159381E-05 -0.610143E-06 0.905165E-06 + Pulay + GGA : -0.720515E-03 -0.176336E-01 0.196879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.225086E-03 -0.950994E-03 0.394636E-01 + atom # 211 + Hellmann-Feynman : 0.437620E-01 -0.251075E-01 0.193746E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224412E-04 -0.317784E-04 0.545781E-02 + Hartree pot. SCF incomplete : 0.825263E-07 0.124100E-06 -0.182718E-05 + Pulay + GGA : -0.430731E-01 0.247068E-01 -0.194455E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : 0.711459E-03 -0.432331E-03 -0.162914E-02 + atom # 212 + Hellmann-Feynman : -0.571873E-01 0.331133E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199433E-03 -0.156007E-03 -0.274854E-02 + Hartree pot. SCF incomplete : -0.175531E-06 0.120176E-06 -0.131870E-05 + Pulay + GGA : 0.553585E-01 -0.320571E-01 -0.143493E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.162948E-02 0.900305E-03 -0.706712E-01 + atom # 213 + Hellmann-Feynman : 0.187806E+00 -0.108430E+00 -0.629413E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278794E-05 -0.125785E-05 0.160556E-04 + Hartree pot. SCF incomplete : -0.277028E-06 0.480844E-06 -0.223637E-06 + Pulay + GGA : -0.186684E+00 0.107775E+00 0.662275E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.112441E-02 -0.655522E-03 0.330203E-02 + atom # 214 + Hellmann-Feynman : -0.502619E-01 0.277045E-01 -0.138333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458089E-05 -0.491994E-05 -0.145857E-02 + Hartree pot. SCF incomplete : 0.641029E-07 0.100796E-06 -0.688206E-06 + Pulay + GGA : 0.478079E-01 -0.268605E-01 0.112538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.245853E-02 0.839185E-03 -0.272544E-01 + atom # 215 + Hellmann-Feynman : -0.405690E-01 0.233983E-01 -0.808057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104675E-04 -0.589502E-05 -0.179295E-03 + Hartree pot. SCF incomplete : -0.149421E-06 -0.132093E-06 -0.574895E-06 + Pulay + GGA : 0.389273E-01 -0.224792E-01 0.782833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.163139E-02 0.913099E-03 -0.254037E-01 + atom # 216 + Hellmann-Feynman : 0.844725E-01 -0.487508E-01 0.538674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117763E-04 0.692664E-05 0.704625E-04 + Hartree pot. SCF incomplete : -0.276654E-06 0.920956E-07 -0.117675E-05 + Pulay + GGA : -0.837430E-01 0.483315E-01 -0.538969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.717411E-03 -0.412258E-03 -0.225847E-03 + atom # 217 + Hellmann-Feynman : -0.151292E-01 0.149699E-01 0.444062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121665E-04 0.705011E-05 0.153824E-03 + Hartree pot. SCF incomplete : 0.103759E-05 0.705062E-07 0.117187E-05 + Pulay + GGA : 0.147302E-01 -0.147980E-01 -0.438572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.410127E-03 0.179084E-03 0.564507E-02 + atom # 218 + Hellmann-Feynman : -0.135302E+00 0.781307E-01 -0.481729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174345E-04 -0.101796E-04 -0.727760E-04 + Hartree pot. SCF incomplete : 0.255524E-06 -0.470664E-06 -0.858682E-06 + Pulay + GGA : 0.134588E+00 -0.777183E-01 0.479970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.695674E-03 0.401730E-03 -0.183231E-02 + atom # 219 + Hellmann-Feynman : 0.209599E-01 -0.120709E-01 0.685455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.925590E-05 -0.474361E-05 0.232902E-03 + Hartree pot. SCF incomplete : -0.867311E-06 -0.836167E-06 -0.102547E-05 + Pulay + GGA : -0.211591E-01 0.122151E-01 -0.675314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.190842E-03 0.138620E-03 0.103733E-01 + atom # 220 + Hellmann-Feynman : 0.546350E-01 0.558999E-01 -0.511481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249935E-04 -0.775243E-06 -0.177162E-03 + Hartree pot. SCF incomplete : 0.726777E-06 0.130124E-06 -0.193850E-09 + Pulay + GGA : -0.542173E-01 -0.542985E-01 0.506385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.393421E-03 0.160076E-02 -0.527321E-02 + atom # 221 + Hellmann-Feynman : -0.423823E-01 0.244834E-01 0.158237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224820E-04 -0.136175E-04 -0.132511E-03 + Hartree pot. SCF incomplete : -0.174956E-07 0.644762E-07 -0.109542E-05 + Pulay + GGA : 0.412309E-01 -0.238075E-01 -0.154732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.112887E-02 0.662388E-03 0.337053E-02 + atom # 222 + Hellmann-Feynman : -0.304465E-01 0.174313E-01 -0.143264E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249330E-03 0.188390E-03 0.571795E-02 + Hartree pot. SCF incomplete : 0.128843E-06 0.430564E-06 -0.240353E-05 + Pulay + GGA : 0.312397E-01 -0.178884E-01 0.143874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.544076E-03 -0.268269E-03 0.667678E-01 + atom # 223 + Hellmann-Feynman : -0.409275E-01 -0.117348E+00 0.234582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694822E-04 -0.849371E-04 0.191933E-02 + Hartree pot. SCF incomplete : -0.768907E-06 -0.225225E-06 0.134244E-05 + Pulay + GGA : 0.408616E-01 0.117844E+00 -0.236644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.136156E-03 0.410947E-03 -0.141974E-03 + atom # 224 + Hellmann-Feynman : 0.356404E-01 -0.207185E-01 -0.172728E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470097E-03 0.287111E-03 -0.642456E-02 + Hartree pot. SCF incomplete : 0.116691E-06 0.468429E-07 0.134746E-05 + Pulay + GGA : -0.341334E-01 0.198583E-01 0.177210E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.103700E-02 -0.572971E-03 0.383934E-01 + atom # 225 + Hellmann-Feynman : 0.105606E-04 0.507241E-01 0.193748E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353537E-07 0.709220E-05 0.545805E-02 + Hartree pot. SCF incomplete : -0.101013E-09 0.178025E-06 -0.225788E-05 + Pulay + GGA : -0.100755E-04 -0.499317E-01 -0.194457E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.520389E-06 0.799716E-03 -0.162737E-02 + atom # 226 + Hellmann-Feynman : -0.188621E+00 -0.108740E+00 0.141614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904550E-04 0.110668E-04 -0.316926E-02 + Hartree pot. SCF incomplete : -0.548539E-06 -0.117894E-06 -0.144053E-05 + Pulay + GGA : 0.182925E+00 0.105449E+00 -0.142319E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.560554E-02 -0.327968E-02 -0.737148E-01 + atom # 227 + Hellmann-Feynman : -0.512914E-05 0.216876E+00 -0.629511E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234081E-08 0.360236E-05 0.163274E-04 + Hartree pot. SCF incomplete : -0.756660E-07 -0.929591E-06 -0.636683E-07 + Pulay + GGA : 0.513975E-05 -0.215586E+00 0.662369E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.627116E-07 0.129294E-02 0.330202E-02 + atom # 228 + Hellmann-Feynman : 0.121987E-04 0.154081E-04 -0.301237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.831921E-09 -0.614461E-07 -0.142371E-02 + Hartree pot. SCF incomplete : 0.208164E-06 -0.283025E-06 -0.761563E-06 + Pulay + GGA : -0.114460E-04 -0.579101E-04 0.269759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.960115E-06 -0.428465E-04 -0.329031E-01 + atom # 229 + Hellmann-Feynman : 0.662792E-01 0.382511E-01 -0.770387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270622E-04 -0.153611E-04 -0.213029E-03 + Hartree pot. SCF incomplete : 0.230064E-06 -0.259812E-06 0.448889E-06 + Pulay + GGA : -0.649568E-01 -0.375174E-01 0.748366E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : 0.129553E-02 0.718049E-03 -0.222330E-01 + atom # 230 + Hellmann-Feynman : -0.273150E-05 0.975071E-01 0.538707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.422434E-09 -0.138572E-04 0.706560E-04 + Hartree pot. SCF incomplete : 0.108191E-06 -0.776644E-06 -0.460319E-06 + Pulay + GGA : 0.300548E-05 -0.966648E-01 -0.539003E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.381751E-06 0.827606E-03 -0.225151E-03 + atom # 231 + Hellmann-Feynman : 0.275915E-06 0.179673E-04 0.481706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661247E-09 0.196060E-06 0.180239E-03 + Hartree pot. SCF incomplete : -0.883948E-07 -0.954410E-06 0.127519E-05 + Pulay + GGA : -0.657954E-08 -0.167630E-04 -0.475562E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.180279E-06 0.445917E-06 0.632485E-02 + atom # 232 + Hellmann-Feynman : 0.136518E+00 0.788300E-01 -0.451812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182750E-04 -0.108385E-04 -0.736171E-04 + Hartree pot. SCF incomplete : 0.502679E-06 0.146956E-05 0.215615E-05 + Pulay + GGA : -0.135186E+00 -0.780625E-01 0.452162E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.131446E-02 0.758128E-03 0.278264E-03 + atom # 233 + Hellmann-Feynman : 0.762483E-05 0.241856E-01 0.685455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127541E-08 0.114344E-04 0.233046E-03 + Hartree pot. SCF incomplete : -0.831347E-06 0.197761E-05 0.123444E-05 + Pulay + GGA : -0.671017E-05 -0.243922E-01 -0.675313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.820318E-07 -0.193154E-03 0.103756E-01 + atom # 234 + Hellmann-Feynman : -0.667193E-05 0.246207E-04 -0.586401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484867E-08 -0.256004E-06 -0.220420E-03 + Hartree pot. SCF incomplete : -0.906633E-07 -0.948395E-06 0.153916E-06 + Pulay + GGA : 0.701284E-05 -0.224856E-04 0.579814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.245396E-06 0.930722E-06 -0.680670E-02 + atom # 235 + Hellmann-Feynman : 0.176900E+00 0.102167E+00 0.168967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249331E-05 -0.189889E-05 -0.152141E-03 + Hartree pot. SCF incomplete : 0.557205E-06 0.148442E-05 0.981088E-06 + Pulay + GGA : -0.176928E+00 -0.102174E+00 -0.167133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.302623E-04 -0.800678E-05 0.168262E-02 + atom # 236 + Hellmann-Feynman : -0.325291E-04 -0.352221E-01 -0.143263E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405719E-06 -0.247559E-03 0.571268E-02 + Hartree pot. SCF incomplete : 0.481123E-06 -0.724555E-06 -0.183247E-05 + Pulay + GGA : 0.295244E-04 0.361520E-01 0.143874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.292929E-05 0.681618E-03 0.667629E-01 + atom # 237 + Hellmann-Feynman : 0.314745E-05 -0.605632E-04 0.193436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502425E-07 0.155474E-05 0.184749E-02 + Hartree pot. SCF incomplete : 0.799232E-06 0.163637E-05 0.108137E-05 + Pulay + GGA : -0.689878E-05 0.979938E-04 -0.196196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.300234E-05 0.406217E-04 -0.911775E-03 + atom # 238 + Hellmann-Feynman : 0.789912E-01 0.454098E-01 -0.189988E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110047E-03 0.804120E-04 -0.615330E-02 + Hartree pot. SCF incomplete : 0.198663E-06 0.370615E-06 -0.236581E-06 + Pulay + GGA : -0.790735E-01 -0.454616E-01 0.194247E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.279391E-04 0.290583E-04 0.364342E-01 + atom # 239 + Hellmann-Feynman : 0.765599E-02 -0.373738E-01 0.195445E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179132E-03 -0.170324E-03 0.523887E-02 + Hartree pot. SCF incomplete : 0.237840E-06 -0.233466E-06 -0.196052E-05 + Pulay + GGA : -0.700213E-02 0.363912E-01 -0.196143E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.474961E-03 -0.115320E-02 -0.174601E-02 + atom # 240 + Hellmann-Feynman : -0.973036E-05 -0.659127E-01 0.142812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402076E-08 0.189180E-03 -0.274907E-02 + Hartree pot. SCF incomplete : -0.297973E-07 -0.239996E-06 -0.118727E-05 + Pulay + GGA : 0.962832E-05 0.637994E-01 -0.143492E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.135861E-06 -0.192433E-02 -0.706755E-01 + atom # 241 + Hellmann-Feynman : -0.782260E-01 -0.613166E-01 -0.756187E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707814E-05 0.394631E-05 0.258854E-04 + Hartree pot. SCF incomplete : 0.712578E-06 0.320999E-06 0.207486E-05 + Pulay + GGA : 0.777836E-01 0.606137E-01 0.788932E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.434625E-03 -0.698670E-03 0.330245E-02 + atom # 242 + Hellmann-Feynman : -0.116690E-02 -0.573519E-01 -0.138313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.647917E-05 -0.162703E-05 -0.145859E-02 + Hartree pot. SCF incomplete : 0.103166E-06 -0.185943E-06 -0.882211E-06 + Pulay + GGA : 0.707869E-03 0.547420E-01 0.112519E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.465408E-03 -0.261176E-02 -0.272533E-01 + atom # 243 + Hellmann-Feynman : 0.400709E-05 -0.468544E-01 -0.808070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129824E-08 0.126634E-04 -0.179318E-03 + Hartree pot. SCF incomplete : 0.764079E-07 -0.277051E-06 0.317305E-07 + Pulay + GGA : -0.362356E-05 0.449284E-01 0.782846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.461240E-06 -0.191356E-02 -0.254034E-01 + atom # 244 + Hellmann-Feynman : -0.326134E-01 -0.673842E-01 0.546355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156512E-04 0.244708E-05 0.523721E-04 + Hartree pot. SCF incomplete : 0.545005E-06 -0.302145E-07 0.148081E-05 + Pulay + GGA : 0.330685E-01 0.665512E-01 -0.544852E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.471330E-03 -0.830544E-03 0.155730E-02 + atom # 245 + Hellmann-Feynman : 0.538096E-02 -0.206013E-01 0.444056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213163E-06 -0.138147E-04 0.153725E-03 + Hartree pot. SCF incomplete : 0.138374E-05 0.167658E-06 0.797764E-06 + Pulay + GGA : -0.543474E-02 0.201688E-01 -0.438566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.521876E-04 -0.446064E-03 0.564439E-02 + atom # 246 + Hellmann-Feynman : 0.432009E-05 -0.156251E+00 -0.481721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156467E-08 0.199641E-04 -0.730551E-04 + Hartree pot. SCF incomplete : 0.116508E-06 0.459785E-06 -0.147032E-05 + Pulay + GGA : -0.424174E-05 0.155426E+00 0.479965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.196415E-06 -0.804522E-03 -0.183118E-02 + atom # 247 + Hellmann-Feynman : -0.137423E+00 -0.183763E-01 0.614803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193431E-04 0.139432E-04 0.174522E-03 + Hartree pot. SCF incomplete : -0.183550E-05 0.937881E-06 0.706556E-06 + Pulay + GGA : 0.135097E+00 0.180165E-01 -0.605375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.230833E-02 -0.344860E-03 0.960352E-02 + atom # 248 + Hellmann-Feynman : 0.757257E-01 0.193566E-01 -0.511512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127979E-04 -0.218375E-04 -0.177164E-03 + Hartree pot. SCF incomplete : 0.100329E-05 -0.170263E-06 -0.703140E-07 + Pulay + GGA : -0.741316E-01 -0.197949E-01 0.506412E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.158233E-02 -0.460295E-03 -0.527722E-02 + atom # 249 + Hellmann-Feynman : -0.436486E-06 -0.489501E-01 0.158229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224653E-08 0.254409E-04 -0.132890E-03 + Hartree pot. SCF incomplete : -0.264768E-06 0.593595E-07 -0.162698E-05 + Pulay + GGA : 0.966925E-06 0.476324E-01 -0.154724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.267918E-06 -0.129226E-02 0.337080E-02 + atom # 250 + Hellmann-Feynman : -0.127566E+00 0.531957E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719073E-03 0.369300E-03 0.587428E-02 + Hartree pot. SCF incomplete : 0.441328E-06 -0.429238E-06 -0.147793E-05 + Pulay + GGA : 0.129406E+00 -0.517211E-01 0.142366E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : 0.112132E-02 0.184356E-02 0.698679E-01 + atom # 251 + Hellmann-Feynman : -0.122069E+00 0.231862E-01 0.234570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109626E-03 -0.163327E-04 0.191892E-02 + Hartree pot. SCF incomplete : -0.798733E-06 0.241652E-07 0.870934E-06 + Pulay + GGA : 0.122430E+00 -0.234285E-01 -0.236629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.250222E-03 -0.258557E-03 -0.139126E-03 + atom # 252 + Hellmann-Feynman : 0.305086E-04 0.409673E-01 -0.172731E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210346E-06 -0.522792E-03 -0.642463E-02 + Hartree pot. SCF incomplete : 0.198406E-06 -0.490956E-06 -0.193467E-06 + Pulay + GGA : -0.177623E-04 -0.392433E-01 0.177213E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.131551E-04 0.120075E-02 0.383961E-01 + atom # 253 + Hellmann-Feynman : 0.342392E-05 -0.668917E-01 0.201203E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512439E-08 -0.333279E-04 0.524925E-02 + Hartree pot. SCF incomplete : -0.266050E-07 0.249416E-06 -0.162578E-05 + Pulay + GGA : -0.365626E-05 0.639551E-01 -0.201717E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.264063E-06 -0.296972E-02 0.111072E-03 + atom # 254 + Hellmann-Feynman : -0.138917E+00 0.687366E-02 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.282457E-03 -0.232226E-04 -0.252205E-02 + Hartree pot. SCF incomplete : -0.483331E-06 -0.132689E-06 -0.168850E-05 + Pulay + GGA : 0.134315E+00 -0.645457E-02 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.432087E-02 0.395734E-03 -0.740315E-01 + atom # 255 + Hellmann-Feynman : -0.140911E-06 -0.899509E-01 -0.117943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208104E-08 -0.629615E-05 0.348737E-04 + Hartree pot. SCF incomplete : -0.463050E-07 -0.676392E-06 0.202439E-05 + Pulay + GGA : -0.273247E-06 0.889297E-01 0.119468E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.458382E-06 -0.102810E-02 0.156170E-02 + atom # 256 + Hellmann-Feynman : 0.147417E-07 0.295360E-01 -0.180888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251716E-08 0.349576E-05 -0.142490E-02 + Hartree pot. SCF incomplete : 0.500187E-08 -0.335502E-07 -0.956609E-06 + Pulay + GGA : -0.274435E-06 -0.271150E-01 0.154033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.252174E-06 0.242443E-02 -0.282804E-01 + atom # 257 + Hellmann-Feynman : 0.212866E-01 -0.278667E-01 -0.679648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365505E-05 -0.850022E-05 -0.219462E-03 + Hartree pot. SCF incomplete : -0.308537E-07 0.340461E-06 0.553075E-07 + Pulay + GGA : -0.208033E-01 0.268819E-01 0.659887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.479612E-03 -0.992890E-03 -0.199803E-01 + atom # 258 + Hellmann-Feynman : 0.427763E-05 -0.577687E-01 0.413359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617990E-09 -0.194103E-04 0.511481E-04 + Hartree pot. SCF incomplete : -0.125938E-07 -0.209953E-06 0.156724E-05 + Pulay + GGA : -0.432597E-05 0.570363E-01 -0.413093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.603148E-07 -0.752025E-03 0.318984E-03 + atom # 259 + Hellmann-Feynman : 0.448334E-05 0.434411E-01 0.428980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104552E-08 0.101285E-04 0.140134E-03 + Hartree pot. SCF incomplete : 0.540283E-07 0.142384E-06 0.104234E-05 + Pulay + GGA : -0.505849E-05 -0.425676E-01 -0.423389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.520070E-06 0.883842E-03 0.573284E-02 + atom # 260 + Hellmann-Feynman : 0.782758E-01 -0.408103E-01 -0.405072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461840E-05 -0.137051E-06 -0.733871E-04 + Hartree pot. SCF incomplete : -0.790791E-06 -0.713555E-07 -0.141004E-05 + Pulay + GGA : -0.777888E-01 0.399461E-01 0.404677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.481571E-03 -0.864458E-03 -0.469564E-03 + atom # 261 + Hellmann-Feynman : 0.409636E-05 -0.130086E-01 0.596105E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117719E-08 -0.523439E-04 0.261034E-03 + Hartree pot. SCF incomplete : -0.340351E-06 -0.117360E-06 0.218413E-05 + Pulay + GGA : -0.471188E-05 0.132805E-01 -0.586091E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.954692E-06 0.219445E-03 0.102774E-01 + atom # 262 + Hellmann-Feynman : 0.428833E-05 -0.419516E-01 -0.429508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.276645E-09 -0.440341E-05 -0.185517E-03 + Hartree pot. SCF incomplete : -0.357845E-07 0.796321E-07 0.268502E-06 + Pulay + GGA : -0.426439E-05 0.420597E-01 0.426344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.115727E-07 0.103791E-03 -0.334850E-02 + atom # 263 + Hellmann-Feynman : 0.336677E-01 -0.409110E-01 0.211728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139376E-04 -0.295313E-04 -0.148189E-03 + Hartree pot. SCF incomplete : -0.987966E-06 -0.570339E-06 0.179524E-06 + Pulay + GGA : -0.329653E-01 0.407715E-01 -0.208309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.687452E-03 -0.169580E-03 0.327144E-02 + atom # 264 + Hellmann-Feynman : 0.205880E-04 -0.119100E+00 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286896E-06 -0.114829E-03 0.615767E-02 + Hartree pot. SCF incomplete : -0.309083E-06 0.978679E-07 -0.149760E-05 + Pulay + GGA : -0.325202E-04 0.118355E+00 0.142980E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.119544E-04 -0.859597E-03 0.694435E-01 + atom # 265 + Hellmann-Feynman : -0.348399E-05 -0.264684E-01 0.160933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402358E-07 0.533978E-04 0.185255E-02 + Hartree pot. SCF incomplete : 0.804949E-07 0.623906E-06 0.101530E-05 + Pulay + GGA : -0.646680E-06 0.263069E-01 -0.163731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.409041E-05 -0.107457E-03 -0.944293E-03 + atom # 266 + Hellmann-Feynman : -0.148716E-01 -0.737661E-02 -0.192302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129843E-03 -0.722181E-03 -0.636681E-02 + Hartree pot. SCF incomplete : -0.272719E-06 0.274199E-05 0.119839E-05 + Pulay + GGA : 0.157009E-01 0.838463E-02 0.196884E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.958894E-03 0.288583E-03 0.394577E-01 + atom # 267 + Hellmann-Feynman : -0.302638E-01 -0.173406E-01 0.182515E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671162E-04 -0.573996E-04 0.536264E-02 + Hartree pot. SCF incomplete : 0.107516E-06 -0.860568E-07 -0.168921E-05 + Pulay + GGA : 0.298808E-01 0.171169E-01 -0.183549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : -0.449983E-03 -0.281155E-03 -0.498421E-02 + atom # 268 + Hellmann-Feynman : 0.368177E-05 -0.527339E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.735750E-08 -0.253716E-03 -0.253081E-02 + Hartree pot. SCF incomplete : 0.194514E-08 -0.222379E-07 -0.135427E-05 + Pulay + GGA : -0.407058E-05 0.510381E-01 -0.145800E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.394228E-06 -0.194955E-02 -0.607761E-01 + atom # 269 + Hellmann-Feynman : 0.373080E-02 0.218084E-02 -0.822504E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108489E-04 0.659400E-05 0.489936E-04 + Hartree pot. SCF incomplete : -0.487117E-06 -0.189658E-05 -0.496543E-06 + Pulay + GGA : -0.366898E-02 -0.214844E-02 0.848988E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.721852E-04 0.371034E-04 0.269699E-02 + atom # 270 + Hellmann-Feynman : 0.333178E-01 -0.332450E-01 -0.249222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130041E-04 -0.203212E-04 -0.143081E-02 + Hartree pot. SCF incomplete : 0.199971E-06 0.300149E-06 -0.976057E-06 + Pulay + GGA : -0.313561E-01 0.318699E-01 0.219388E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.194888E-02 -0.139515E-02 -0.312657E-01 + atom # 271 + Hellmann-Feynman : 0.409197E-05 -0.724486E-01 -0.670652E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761895E-09 -0.309270E-05 -0.222623E-03 + Hartree pot. SCF incomplete : -0.243021E-07 -0.435210E-06 0.176752E-06 + Pulay + GGA : -0.431436E-05 0.712703E-01 0.651503E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.245934E-06 -0.118189E-02 -0.193715E-01 + atom # 272 + Hellmann-Feynman : -0.851898E-01 -0.491703E-01 0.413949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.791736E-05 -0.469028E-05 0.338896E-04 + Hartree pot. SCF incomplete : -0.479037E-06 -0.140686E-05 -0.106665E-05 + Pulay + GGA : 0.844447E-01 0.487436E-01 -0.413348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.753499E-03 -0.432792E-03 0.634669E-03 + atom # 273 + Hellmann-Feynman : 0.884524E-02 -0.587838E-01 0.448206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487746E-05 -0.128304E-04 0.138049E-03 + Hartree pot. SCF incomplete : 0.733273E-06 0.625062E-07 0.625305E-06 + Pulay + GGA : -0.863433E-02 0.581531E-01 -0.442755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.206765E-03 -0.643512E-03 0.558924E-02 + atom # 274 + Hellmann-Feynman : -0.700689E-05 -0.561878E-02 -0.375880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404237E-08 0.171842E-04 -0.751062E-04 + Hartree pot. SCF incomplete : 0.146753E-07 0.807632E-06 0.989996E-06 + Pulay + GGA : 0.616180E-05 0.546502E-02 0.375494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.826380E-06 -0.135768E-03 -0.460200E-03 + atom # 275 + Hellmann-Feynman : 0.296776E-02 0.173214E-02 0.628863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111017E-04 -0.590873E-05 0.243491E-03 + Hartree pot. SCF incomplete : 0.859714E-07 -0.239740E-05 0.127729E-06 + Pulay + GGA : -0.292567E-02 -0.167563E-02 -0.619370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.310744E-04 0.482029E-04 0.973648E-02 + atom # 276 + Hellmann-Feynman : 0.323897E-02 -0.254857E-01 -0.377165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201415E-04 0.526289E-06 -0.158262E-03 + Hartree pot. SCF incomplete : 0.463532E-06 0.255626E-06 -0.332180E-06 + Pulay + GGA : -0.329898E-02 0.252492E-01 0.373373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.796891E-04 -0.235701E-03 -0.395033E-02 + atom # 277 + Hellmann-Feynman : 0.650262E-05 -0.336368E-01 0.924476E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354970E-08 0.146653E-04 -0.165720E-03 + Hartree pot. SCF incomplete : -0.694150E-07 0.766452E-06 0.875666E-06 + Pulay + GGA : -0.698348E-05 0.333043E-01 -0.908248E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.546726E-06 -0.317121E-03 0.145793E-02 + atom # 278 + Hellmann-Feynman : -0.426090E-01 -0.246667E-01 -0.144865E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249907E-03 -0.104699E-03 0.596046E-02 + Hartree pot. SCF incomplete : 0.599744E-07 0.319141E-06 -0.240313E-05 + Pulay + GGA : 0.415213E-01 0.240473E-01 0.145447E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.133759E-02 -0.723865E-03 0.642460E-01 + atom # 279 + Hellmann-Feynman : -0.736910E-01 -0.358731E-01 0.269874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.829566E-04 0.636929E-06 0.188084E-02 + Hartree pot. SCF incomplete : -0.585097E-07 0.433937E-06 0.122360E-05 + Pulay + GGA : 0.726989E-01 0.355829E-01 -0.269682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.107513E-02 -0.289178E-03 0.207467E-02 + atom # 280 + Hellmann-Feynman : 0.250417E-04 -0.328470E-01 -0.178356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141279E-06 -0.187920E-03 -0.627642E-02 + Hartree pot. SCF incomplete : -0.337822E-06 -0.106238E-05 0.134205E-07 + Pulay + GGA : -0.140825E-04 0.316470E-01 0.182716E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.107627E-04 -0.138895E-02 0.373250E-01 + atom # 281 + Hellmann-Feynman : -0.580699E-01 0.336754E-01 0.201201E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127449E-04 -0.114443E-04 0.524917E-02 + Hartree pot. SCF incomplete : 0.126397E-06 -0.213854E-06 -0.151479E-05 + Pulay + GGA : 0.555294E-01 -0.322124E-01 -0.201715E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.255309E-02 0.145132E-02 0.108661E-03 + atom # 282 + Hellmann-Feynman : -0.457469E-01 0.264726E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184345E-03 0.654909E-04 -0.253053E-02 + Hartree pot. SCF incomplete : 0.879117E-07 -0.683662E-07 -0.158476E-05 + Pulay + GGA : 0.442776E-01 -0.256269E-01 -0.145800E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.165354E-02 0.911167E-03 -0.607752E-01 + atom # 283 + Hellmann-Feynman : -0.778927E-01 0.449628E-01 -0.117970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.584564E-05 0.384873E-05 0.351116E-04 + Hartree pot. SCF incomplete : -0.360284E-06 0.329962E-06 0.539665E-06 + Pulay + GGA : 0.770138E-01 -0.444625E-01 0.119494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.885127E-03 0.504543E-03 0.156056E-02 + atom # 284 + Hellmann-Feynman : -0.121224E-01 0.454657E-01 -0.249175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240094E-04 -0.117161E-05 -0.143075E-02 + Hartree pot. SCF incomplete : 0.140256E-06 0.503735E-06 -0.480408E-06 + Pulay + GGA : 0.119493E-01 -0.431433E-01 0.219340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : -0.196948E-03 0.232176E-02 -0.312661E-01 + atom # 285 + Hellmann-Feynman : -0.627227E-01 0.361885E-01 -0.670636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269639E-05 0.181407E-05 -0.222717E-03 + Hartree pot. SCF incomplete : -0.101042E-06 0.427096E-06 0.991804E-06 + Pulay + GGA : 0.617269E-01 -0.356431E-01 0.651486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.998586E-03 0.547573E-03 -0.193713E-01 + atom # 286 + Hellmann-Feynman : -0.500180E-01 0.288825E-01 0.413371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169432E-04 0.983269E-05 0.513488E-04 + Hartree pot. SCF incomplete : -0.143647E-06 0.415906E-06 0.138284E-05 + Pulay + GGA : 0.493833E-01 -0.285156E-01 -0.413106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.651756E-03 0.377224E-03 0.317613E-03 + atom # 287 + Hellmann-Feynman : -0.464743E-01 0.370575E-01 0.448217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136501E-04 0.241981E-05 0.138072E-03 + Hartree pot. SCF incomplete : -0.187209E-06 -0.281255E-06 0.106687E-05 + Pulay + GGA : 0.460343E-01 -0.365588E-01 -0.442767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.453841E-03 0.500860E-03 0.558941E-02 + atom # 288 + Hellmann-Feynman : -0.487425E-02 0.282452E-02 -0.375888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151213E-04 -0.883977E-05 -0.753157E-04 + Hartree pot. SCF incomplete : 0.275631E-06 0.532341E-07 0.179295E-05 + Pulay + GGA : 0.474058E-02 -0.274773E-02 0.375502E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : -0.118278E-03 0.680019E-04 -0.459658E-03 + atom # 289 + Hellmann-Feynman : -0.112502E-01 0.652186E-02 0.596093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458743E-04 0.268799E-04 0.260608E-03 + Hartree pot. SCF incomplete : -0.131072E-06 0.172478E-06 0.157676E-05 + Pulay + GGA : 0.114640E-01 -0.661807E-02 -0.586080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.167797E-03 -0.691555E-04 0.102747E-01 + atom # 290 + Hellmann-Feynman : -0.204537E-01 0.155544E-01 -0.377159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919810E-05 -0.184815E-04 -0.158495E-03 + Hartree pot. SCF incomplete : -0.746650E-07 -0.326484E-06 -0.426908E-07 + Pulay + GGA : 0.202176E-01 -0.154860E-01 0.373370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.245349E-03 0.495635E-04 -0.394793E-02 + atom # 291 + Hellmann-Feynman : -0.291499E-01 0.168229E-01 0.924422E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131963E-04 -0.809230E-05 -0.165748E-03 + Hartree pot. SCF incomplete : -0.710254E-08 0.413960E-06 0.163256E-05 + Pulay + GGA : 0.288528E-01 -0.166417E-01 -0.908200E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.283925E-03 0.173572E-03 0.145806E-02 + atom # 292 + Hellmann-Feynman : -0.103070E+00 0.593940E-01 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135328E-03 0.117739E-03 0.615595E-02 + Hartree pot. SCF incomplete : -0.132306E-07 0.136794E-06 -0.324269E-06 + Pulay + GGA : 0.102421E+00 -0.590251E-01 0.142980E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.784048E-03 0.486803E-03 0.694416E-01 + atom # 293 + Hellmann-Feynman : -0.678694E-01 -0.459055E-01 0.269888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424370E-04 -0.703573E-04 0.188106E-02 + Hartree pot. SCF incomplete : -0.276198E-06 -0.110200E-05 0.116026E-05 + Pulay + GGA : 0.670881E-01 0.452539E-01 -0.269697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.823992E-03 -0.723025E-03 0.207316E-02 + atom # 294 + Hellmann-Feynman : -0.283377E-01 0.162314E-01 -0.178355E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176050E-03 0.120091E-03 -0.627804E-02 + Hartree pot. SCF incomplete : -0.296821E-06 -0.155483E-05 0.160586E-05 + Pulay + GGA : 0.273090E-01 -0.156324E-01 0.182716E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.120504E-02 0.717446E-03 0.373257E-01 + atom # 295 + Hellmann-Feynman : -0.363259E-01 0.122823E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418160E-04 0.211971E-03 0.523867E-02 + Hartree pot. SCF incomplete : -0.178427E-06 0.245969E-06 -0.165205E-05 + Pulay + GGA : 0.351510E-01 -0.123630E-01 -0.196147E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.121690E-02 0.131512E-03 -0.174624E-02 + atom # 296 + Hellmann-Feynman : -0.635991E-01 -0.123543E+00 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156560E-03 0.194798E-03 -0.252163E-02 + Hartree pot. SCF incomplete : -0.235712E-06 -0.331758E-06 -0.180553E-05 + Pulay + GGA : 0.616595E-01 0.119346E+00 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.178330E-02 -0.400236E-02 -0.740301E-01 + atom # 297 + Hellmann-Feynman : -0.139663E-01 0.983999E-01 -0.755999E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.629284E-06 -0.758089E-05 0.262716E-04 + Hartree pot. SCF incomplete : -0.109349E-06 0.602475E-06 0.889759E-07 + Pulay + GGA : 0.135852E-01 -0.976764E-01 0.788759E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.381821E-03 0.716515E-03 0.330244E-02 + atom # 298 + Hellmann-Feynman : 0.255605E-01 -0.147407E-01 -0.180874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299232E-05 -0.182494E-05 -0.142494E-02 + Hartree pot. SCF incomplete : -0.106773E-06 -0.532063E-07 -0.608408E-06 + Pulay + GGA : -0.234279E-01 0.134669E-01 0.154019E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.213549E-02 -0.127565E-02 -0.282810E-01 + atom # 299 + Hellmann-Feynman : -0.134847E-01 0.323361E-01 -0.679649E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933169E-05 0.145170E-05 -0.219611E-03 + Hartree pot. SCF incomplete : -0.417237E-08 -0.243699E-06 -0.633280E-06 + Pulay + GGA : 0.128995E-01 -0.314699E-01 0.659888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.594539E-03 0.867389E-03 -0.199813E-01 + atom # 300 + Hellmann-Feynman : -0.420331E-01 0.619335E-01 0.546369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542316E-05 -0.149094E-04 0.529475E-04 + Hartree pot. SCF incomplete : -0.633745E-07 0.296631E-06 -0.107746E-05 + Pulay + GGA : 0.410832E-01 -0.619090E-01 -0.544862E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.955390E-03 0.996415E-05 0.155935E-02 + atom # 301 + Hellmann-Feynman : 0.376257E-01 -0.217172E-01 0.428971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888119E-05 -0.481984E-05 0.139475E-03 + Hartree pot. SCF incomplete : 0.143941E-06 -0.155539E-06 0.127064E-05 + Pulay + GGA : -0.368704E-01 0.212804E-01 -0.423380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.764367E-03 -0.441793E-03 0.573211E-02 + atom # 302 + Hellmann-Feynman : 0.377823E-02 0.882072E-01 -0.405058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220166E-05 -0.419096E-05 -0.731804E-04 + Hartree pot. SCF incomplete : -0.273983E-06 -0.650639E-06 -0.890488E-06 + Pulay + GGA : -0.428287E-02 -0.873532E-01 0.404663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.507116E-03 0.849084E-03 -0.469067E-03 + atom # 303 + Hellmann-Feynman : 0.527551E-01 0.128213E+00 0.614808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202569E-05 -0.226055E-04 0.175300E-03 + Hartree pot. SCF incomplete : -0.170149E-05 -0.376182E-06 -0.530493E-06 + Pulay + GGA : -0.519255E-01 -0.125978E+00 -0.605378E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.829942E-03 0.221218E-02 0.960455E-02 + atom # 304 + Hellmann-Feynman : -0.363344E-01 0.209872E-01 -0.429523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.329913E-05 0.174983E-05 -0.185874E-03 + Hartree pot. SCF incomplete : -0.175825E-07 0.294670E-07 0.152909E-06 + Pulay + GGA : 0.364253E-01 -0.210410E-01 0.426361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.875865E-04 -0.520417E-04 -0.334744E-02 + atom # 305 + Hellmann-Feynman : -0.186296E-01 0.496501E-01 0.211741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318185E-04 0.171861E-05 -0.148130E-03 + Hartree pot. SCF incomplete : -0.122845E-05 -0.224317E-06 -0.232253E-06 + Pulay + GGA : 0.188506E-01 -0.489542E-01 -0.208321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.187967E-03 0.697417E-03 0.327196E-02 + atom # 306 + Hellmann-Feynman : 0.109891E+00 0.837089E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640508E-03 0.494491E-03 0.586834E-02 + Hartree pot. SCF incomplete : 0.707049E-06 -0.806792E-07 -0.940387E-06 + Pulay + GGA : -0.109556E+00 -0.860417E-01 0.142366E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.975621E-03 -0.183836E-02 0.698828E-01 + atom # 307 + Hellmann-Feynman : -0.229061E-01 0.131777E-01 0.160943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.452701E-04 -0.250738E-04 0.185243E-02 + Hartree pot. SCF incomplete : -0.280935E-05 -0.143758E-05 0.914054E-06 + Pulay + GGA : 0.227300E-01 -0.130443E-01 -0.163740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.133654E-03 0.106939E-03 -0.943337E-03 + atom # 308 + Hellmann-Feynman : -0.136995E-01 -0.939261E-02 -0.192298E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.576006E-03 0.497507E-03 -0.636870E-02 + Hartree pot. SCF incomplete : 0.113897E-05 -0.136225E-05 0.172066E-05 + Pulay + GGA : 0.150027E-01 0.959386E-02 0.196880E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.728307E-03 0.697391E-03 0.394576E-01 + atom # 309 + Hellmann-Feynman : -0.148796E+00 -0.857150E-01 0.186549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267653E-03 0.135605E-03 0.535508E-02 + Hartree pot. SCF incomplete : -0.285369E-06 -0.155994E-06 -0.208214E-05 + Pulay + GGA : 0.143265E+00 0.825200E-01 -0.187686E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.526322E-02 -0.305962E-02 -0.601340E-02 + atom # 310 + Hellmann-Feynman : -0.942018E-01 -0.125643E+00 0.144371E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.475854E-03 0.262984E-03 -0.171166E-02 + Hartree pot. SCF incomplete : -0.662232E-06 -0.447588E-06 -0.165851E-05 + Pulay + GGA : 0.911644E-01 0.120832E+00 -0.145005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.256222E-02 -0.454875E-02 -0.651295E-01 + atom # 311 + Hellmann-Feynman : -0.468230E-01 -0.270388E-01 -0.589931E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104541E-04 0.649180E-05 0.354141E-04 + Hartree pot. SCF incomplete : 0.936262E-07 0.527433E-06 0.750221E-06 + Pulay + GGA : 0.463477E-01 0.267565E-01 0.611810E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.464825E-03 -0.275263E-03 0.222399E-02 + atom # 312 + Hellmann-Feynman : -0.491171E-01 0.297169E-01 -0.138352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189336E-05 0.633081E-05 -0.145861E-02 + Hartree pot. SCF incomplete : -0.523097E-07 -0.373785E-06 -0.706782E-06 + Pulay + GGA : 0.471225E-01 -0.280774E-01 0.112557E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.199281E-02 0.164539E-02 -0.272548E-01 + atom # 313 + Hellmann-Feynman : -0.576460E-01 -0.404749E-01 -0.724703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102455E-04 -0.726290E-06 -0.219000E-03 + Hartree pot. SCF incomplete : -0.155546E-06 -0.374771E-06 0.597038E-06 + Pulay + GGA : 0.557832E-01 0.413738E-01 0.702431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.185274E-02 0.897742E-03 -0.224907E-01 + atom # 314 + Hellmann-Feynman : -0.833507E-01 -0.481264E-01 0.576202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104000E-04 0.599718E-05 0.553629E-04 + Hartree pot. SCF incomplete : -0.159711E-06 0.211509E-06 0.852816E-07 + Pulay + GGA : 0.834801E-01 0.482026E-01 -0.574217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.139650E-03 0.824108E-04 0.204036E-02 + atom # 315 + Hellmann-Feynman : -0.205318E-01 0.564552E-02 0.444070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120917E-04 0.711482E-05 0.153778E-03 + Hartree pot. SCF incomplete : 0.147510E-06 0.482204E-06 0.109757E-05 + Pulay + GGA : 0.201824E-01 -0.538391E-02 -0.438580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.361313E-03 0.269208E-03 0.564557E-02 + atom # 316 + Hellmann-Feynman : -0.401713E-01 -0.773510E-01 -0.464397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370908E-05 0.706055E-05 -0.759309E-04 + Hartree pot. SCF incomplete : -0.528230E-07 0.111316E-05 0.136913E-05 + Pulay + GGA : 0.401534E-01 0.770608E-01 0.463720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.142103E-04 -0.282019E-03 -0.752064E-03 + atom # 317 + Hellmann-Feynman : 0.463701E-01 0.267506E-01 0.712233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187143E-04 0.113227E-04 0.212075E-03 + Hartree pot. SCF incomplete : -0.904199E-06 0.288492E-07 0.188871E-05 + Pulay + GGA : -0.471945E-01 -0.271996E-01 -0.707126E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.806590E-03 -0.437729E-03 0.532101E-02 + atom # 318 + Hellmann-Feynman : -0.211051E-01 -0.752363E-01 -0.511494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120143E-04 0.215309E-04 -0.177017E-03 + Hartree pot. SCF incomplete : 0.637329E-07 0.365431E-06 -0.110342E-06 + Pulay + GGA : 0.199253E-01 0.740754E-01 0.506395E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.119174E-02 -0.113899E-02 -0.527597E-02 + atom # 319 + Hellmann-Feynman : -0.354419E-01 -0.179352E+00 0.111502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185403E-04 -0.249949E-04 -0.141971E-03 + Hartree pot. SCF incomplete : -0.381700E-06 0.101044E-05 0.214686E-05 + Pulay + GGA : 0.350513E-01 0.178192E+00 -0.113768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.409507E-03 -0.118401E-02 -0.240628E-02 + atom # 320 + Hellmann-Feynman : -0.221877E-01 -0.128915E-01 -0.141404E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337515E-03 0.240950E-03 0.568263E-02 + Hartree pot. SCF incomplete : -0.389897E-06 -0.321454E-06 -0.553356E-06 + Pulay + GGA : 0.160898E-01 0.938077E-02 0.142053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.576080E-02 -0.327011E-02 0.705147E-01 + atom # 321 + Hellmann-Feynman : 0.811030E-01 0.940412E-01 0.234578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396793E-04 0.104855E-03 0.191959E-02 + Hartree pot. SCF incomplete : 0.949628E-06 -0.997893E-06 0.646472E-06 + Pulay + GGA : -0.815355E-01 -0.941749E-01 -0.236638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.391879E-03 -0.298348E-04 -0.139888E-03 + atom # 322 + Hellmann-Feynman : 0.470923E-01 0.445666E-01 -0.214468E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256653E-03 0.745734E-03 -0.673364E-02 + Hartree pot. SCF incomplete : 0.115994E-05 0.779965E-06 0.159359E-05 + Pulay + GGA : -0.520819E-01 -0.499678E-01 0.218473E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.524509E-02 -0.465466E-02 0.333216E-01 + atom # 323 + Hellmann-Feynman : -0.765699E-02 -0.373744E-01 0.195444E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179124E-03 -0.170317E-03 0.523888E-02 + Hartree pot. SCF incomplete : -0.105577E-06 -0.254905E-06 -0.185794E-05 + Pulay + GGA : 0.700291E-02 0.363918E-01 -0.196143E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.475068E-03 -0.115314E-02 -0.174630E-02 + atom # 324 + Hellmann-Feynman : -0.156050E+00 -0.185630E-01 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.501341E-03 0.218919E-03 -0.171192E-02 + Hartree pot. SCF incomplete : -0.938144E-06 -0.336363E-06 -0.170976E-05 + Pulay + GGA : 0.150366E+00 0.183351E-01 -0.145004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.518345E-02 -0.928473E-05 -0.651320E-01 + atom # 325 + Hellmann-Feynman : 0.782306E-01 -0.613046E-01 -0.756173E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.708063E-05 0.394416E-05 0.258856E-04 + Hartree pot. SCF incomplete : -0.622249E-06 0.202064E-06 0.213722E-05 + Pulay + GGA : -0.777879E-01 0.606022E-01 0.788923E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.434965E-03 -0.698279E-03 0.330302E-02 + atom # 326 + Hellmann-Feynman : 0.117050E-02 -0.573544E-01 -0.138318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.647836E-05 -0.162726E-05 -0.145859E-02 + Hartree pot. SCF incomplete : -0.710404E-08 -0.240916E-06 -0.926716E-06 + Pulay + GGA : -0.711336E-03 0.547444E-01 0.112524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.465632E-03 -0.261179E-02 -0.272533E-01 + atom # 327 + Hellmann-Feynman : -0.638751E-01 -0.297188E-01 -0.724691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428705E-05 0.970049E-05 -0.218934E-03 + Hartree pot. SCF incomplete : -0.421719E-06 -0.322950E-07 0.919746E-06 + Pulay + GGA : 0.637472E-01 0.276114E-01 0.702420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.124055E-03 -0.209780E-02 -0.224889E-01 + atom # 328 + Hellmann-Feynman : 0.326152E-01 -0.673878E-01 0.546361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156533E-04 0.244722E-05 0.523693E-04 + Hartree pot. SCF incomplete : -0.421627E-06 -0.110594E-06 0.130124E-05 + Pulay + GGA : -0.330701E-01 0.665546E-01 -0.544857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.470954E-03 -0.830909E-03 0.155794E-02 + atom # 329 + Hellmann-Feynman : -0.538000E-02 -0.205977E-01 0.444058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210536E-06 -0.138149E-04 0.153723E-03 + Hartree pot. SCF incomplete : -0.732506E-06 -0.174332E-06 0.755334E-06 + Pulay + GGA : 0.543278E-02 0.201656E-01 -0.438567E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.518357E-04 -0.446046E-03 0.564470E-02 + atom # 330 + Hellmann-Feynman : -0.870598E-01 0.390578E-02 -0.464395E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.821550E-05 -0.373836E-06 -0.758447E-04 + Hartree pot. SCF incomplete : 0.921059E-06 -0.105186E-05 0.131959E-05 + Pulay + GGA : 0.868000E-01 -0.377634E-02 0.463718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.250750E-03 0.128013E-03 -0.751304E-03 + atom # 331 + Hellmann-Feynman : 0.137422E+00 -0.183826E-01 0.614813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193359E-04 0.139504E-04 0.174523E-03 + Hartree pot. SCF incomplete : -0.241180E-07 -0.354069E-06 0.211249E-05 + Pulay + GGA : -0.135095E+00 0.180236E-01 -0.605385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.230773E-02 -0.345446E-03 0.960441E-02 + atom # 332 + Hellmann-Feynman : -0.757304E-01 0.193637E-01 -0.511509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128029E-04 -0.218352E-04 -0.177162E-03 + Hartree pot. SCF incomplete : -0.482393E-06 -0.474157E-06 0.359715E-07 + Pulay + GGA : 0.741349E-01 -0.198018E-01 0.506410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.158317E-02 -0.460325E-03 -0.527643E-02 + atom # 333 + Hellmann-Feynman : -0.173038E+00 0.589867E-01 0.111503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306368E-04 -0.420887E-05 -0.142170E-03 + Hartree pot. SCF incomplete : 0.115604E-05 -0.222145E-05 0.134988E-05 + Pulay + GGA : 0.171831E+00 -0.587282E-01 -0.113769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.123718E-02 0.251989E-03 -0.240695E-02 + atom # 334 + Hellmann-Feynman : 0.127490E+00 0.532204E-01 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.718516E-03 0.369445E-03 0.587426E-02 + Hartree pot. SCF incomplete : -0.152486E-07 -0.460752E-08 -0.615681E-06 + Pulay + GGA : -0.129342E+00 -0.517495E-01 0.142367E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : -0.113336E-02 0.184033E-02 0.698648E-01 + atom # 335 + Hellmann-Feynman : 0.122062E+00 0.231691E-01 0.234570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109524E-03 -0.163354E-04 0.191891E-02 + Hartree pot. SCF incomplete : -0.125041E-05 0.292533E-05 0.129672E-05 + Pulay + GGA : -0.122427E+00 -0.234151E-01 -0.236632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.257041E-03 -0.259443E-03 -0.142352E-03 + atom # 336 + Hellmann-Feynman : 0.623283E-01 0.182405E-01 -0.214471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512946E-03 -0.553645E-03 -0.671518E-02 + Hartree pot. SCF incomplete : -0.498192E-06 0.137269E-05 -0.602770E-07 + Pulay + GGA : -0.694886E-01 -0.198785E-01 0.218477E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.664782E-02 -0.219021E-02 0.333398E-01 + atom # 337 + Hellmann-Feynman : -0.575937E-01 -0.340719E-01 0.191677E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205022E-03 -0.214162E-03 0.520910E-02 + Hartree pot. SCF incomplete : -0.384995E-06 0.201637E-06 -0.190416E-05 + Pulay + GGA : 0.548705E-01 0.339755E-01 -0.192705E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.251856E-02 -0.310346E-03 -0.508031E-02 + atom # 338 + Hellmann-Feynman : -0.133257E+00 -0.202535E-01 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500109E-03 -0.139308E-03 -0.140246E-02 + Hartree pot. SCF incomplete : -0.695471E-06 0.134768E-06 -0.151854E-05 + Pulay + GGA : 0.127832E+00 0.198274E-01 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.492551E-02 -0.565255E-03 -0.621562E-01 + atom # 339 + Hellmann-Feynman : 0.895154E-02 -0.117137E+00 -0.150807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.483201E-05 0.308667E-05 0.292888E-04 + Hartree pot. SCF incomplete : 0.147003E-05 0.119094E-05 -0.180135E-06 + Pulay + GGA : -0.884914E-02 0.116867E+00 0.152055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.990340E-04 -0.266104E-03 0.127696E-02 + atom # 340 + Hellmann-Feynman : -0.113485E-01 -0.672469E-02 -0.235286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198532E-04 0.152189E-04 -0.143467E-02 + Hartree pot. SCF incomplete : -0.860786E-07 0.894207E-07 -0.781185E-06 + Pulay + GGA : 0.111401E-01 0.776801E-02 0.204600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.228331E-03 0.105863E-02 -0.321212E-01 + atom # 341 + Hellmann-Feynman : -0.547647E-01 -0.323772E-01 -0.686177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233474E-04 0.174579E-04 -0.235757E-03 + Hartree pot. SCF incomplete : -0.198176E-06 0.230839E-06 0.253978E-06 + Pulay + GGA : 0.533364E-01 0.314376E-01 0.665843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.145186E-02 -0.921856E-03 -0.205698E-01 + atom # 342 + Hellmann-Feynman : 0.303859E-02 -0.735372E-01 0.423057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.993755E-06 0.834980E-05 0.739876E-04 + Hartree pot. SCF incomplete : 0.116468E-05 0.107810E-05 -0.141035E-05 + Pulay + GGA : -0.295163E-02 0.728852E-01 -0.423217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.891250E-04 -0.642581E-03 -0.867546E-04 + atom # 343 + Hellmann-Feynman : 0.170963E-01 0.181038E-02 0.431793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107739E-04 0.938611E-05 0.125394E-03 + Hartree pot. SCF incomplete : -0.133847E-05 0.221042E-06 0.880513E-06 + Pulay + GGA : -0.168567E-01 -0.109575E-02 -0.426948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.249072E-03 0.724229E-03 0.497116E-02 + atom # 344 + Hellmann-Feynman : 0.232120E-01 -0.884718E-01 -0.486100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102519E-04 0.190218E-04 -0.784161E-04 + Hartree pot. SCF incomplete : 0.191573E-06 0.416991E-06 -0.168264E-06 + Pulay + GGA : -0.227241E-01 0.877196E-01 0.485079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.498359E-03 -0.732697E-03 -0.109969E-02 + atom # 345 + Hellmann-Feynman : 0.515093E-01 -0.361171E-01 0.780267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137837E-04 -0.227811E-04 0.177162E-03 + Hartree pot. SCF incomplete : -0.400327E-06 -0.284585E-06 0.197117E-05 + Pulay + GGA : -0.504407E-01 0.354531E-01 -0.770468E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.105441E-02 -0.687084E-03 0.997770E-02 + atom # 346 + Hellmann-Feynman : -0.647372E-01 -0.134156E-01 -0.473101E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243452E-05 0.167171E-05 -0.157376E-03 + Hartree pot. SCF incomplete : -0.128094E-05 -0.718051E-07 0.920692E-07 + Pulay + GGA : 0.638638E-01 0.142384E-01 0.468255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.872253E-03 0.824428E-03 -0.500318E-02 + atom # 347 + Hellmann-Feynman : -0.683547E-03 -0.387059E-01 0.132249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155003E-04 0.234809E-04 -0.179752E-03 + Hartree pot. SCF incomplete : -0.264294E-06 0.557345E-06 0.442035E-06 + Pulay + GGA : 0.468596E-03 0.383344E-01 -0.132716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.230716E-03 -0.347553E-03 -0.646712E-03 + atom # 348 + Hellmann-Feynman : 0.101553E+00 -0.665173E-01 -0.142348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444065E-04 -0.212393E-02 0.928350E-02 + Hartree pot. SCF incomplete : 0.309403E-07 0.111628E-06 -0.128941E-05 + Pulay + GGA : -0.983137E-01 0.693424E-01 0.142965E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.328391E-02 0.701195E-03 0.709172E-01 + atom # 349 + Hellmann-Feynman : 0.151377E+00 0.205168E-01 0.322582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733676E-04 0.166933E-04 0.171320E-02 + Hartree pot. SCF incomplete : 0.728866E-07 0.322413E-06 0.100936E-05 + Pulay + GGA : -0.149064E+00 -0.192359E-01 -0.319087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.224029E-02 0.129794E-02 0.520873E-02 + atom # 350 + Hellmann-Feynman : 0.212149E+00 -0.330228E-01 -0.198192E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150435E-02 -0.189913E-02 -0.730257E-02 + Hartree pot. SCF incomplete : 0.769494E-06 0.963334E-06 -0.353711E-06 + Pulay + GGA : -0.205008E+00 0.359000E-01 0.203670E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.864601E-02 0.979063E-03 0.474708E-01 + atom # 351 + Hellmann-Feynman : 0.302707E-01 -0.173379E-01 0.182515E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670956E-04 -0.573904E-04 0.536264E-02 + Hartree pot. SCF incomplete : 0.122665E-07 -0.233763E-07 -0.159583E-05 + Pulay + GGA : -0.298881E-01 0.171143E-01 -0.183550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : 0.449728E-03 -0.280980E-03 -0.498364E-02 + atom # 352 + Hellmann-Feynman : -0.480578E-01 0.278563E-01 0.145225E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331307E-03 -0.231948E-03 -0.192192E-02 + Hartree pot. SCF incomplete : -0.294364E-06 0.219566E-06 -0.159519E-05 + Pulay + GGA : 0.458962E-01 -0.266069E-01 -0.145822E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.183063E-02 0.101766E-02 -0.616542E-01 + atom # 353 + Hellmann-Feynman : -0.372362E-02 0.217158E-02 -0.822525E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108492E-04 0.659835E-05 0.489913E-04 + Hartree pot. SCF incomplete : 0.448241E-06 -0.148218E-05 -0.468216E-07 + Pulay + GGA : 0.366071E-02 -0.214006E-02 0.849008E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.733060E-04 0.366385E-04 0.269719E-02 + atom # 354 + Hellmann-Feynman : -0.333106E-01 -0.332554E-01 -0.249216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130045E-04 -0.203205E-04 -0.143081E-02 + Hartree pot. SCF incomplete : -0.121912E-06 0.229891E-06 -0.955172E-06 + Pulay + GGA : 0.313484E-01 0.318798E-01 0.219382E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.194932E-02 -0.139564E-02 -0.312658E-01 + atom # 355 + Hellmann-Feynman : 0.420268E-01 -0.242872E-01 -0.662029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166477E-04 -0.941467E-05 -0.237941E-03 + Hartree pot. SCF incomplete : 0.257020E-07 0.827289E-07 0.377859E-07 + Pulay + GGA : -0.408370E-01 0.235704E-01 0.640821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.120651E-02 -0.726170E-03 -0.214466E-01 + atom # 356 + Hellmann-Feynman : 0.851954E-01 -0.491775E-01 0.413956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.791489E-05 -0.468886E-05 0.338829E-04 + Hartree pot. SCF incomplete : 0.216377E-06 -0.106642E-05 -0.978532E-06 + Pulay + GGA : -0.844501E-01 0.487501E-01 -0.413355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.753497E-03 -0.433182E-03 0.633451E-03 + atom # 357 + Hellmann-Feynman : -0.884070E-02 -0.587846E-01 0.448206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487609E-05 -0.128328E-04 0.138052E-03 + Hartree pot. SCF incomplete : -0.126734E-05 -0.321296E-06 0.649688E-06 + Pulay + GGA : 0.863054E-02 0.581551E-01 -0.442756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.206543E-03 -0.642707E-03 0.558928E-02 + atom # 358 + Hellmann-Feynman : -0.139483E-01 0.804656E-02 -0.385420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136458E-04 -0.808207E-05 -0.720194E-04 + Hartree pot. SCF incomplete : 0.238248E-07 -0.307325E-06 0.533682E-07 + Pulay + GGA : 0.142077E-01 -0.819663E-02 0.384451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.273065E-03 -0.158458E-03 -0.104109E-02 + atom # 359 + Hellmann-Feynman : -0.297269E-02 0.173042E-02 0.628857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111058E-04 -0.590456E-05 0.243489E-03 + Hartree pot. SCF incomplete : -0.220989E-06 -0.266717E-05 0.143553E-06 + Pulay + GGA : 0.292787E-02 -0.167355E-02 -0.619365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.339356E-04 0.483026E-04 0.973636E-02 + atom # 360 + Hellmann-Feynman : -0.323804E-02 -0.254806E-01 -0.377175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201395E-04 0.523092E-06 -0.158255E-03 + Hartree pot. SCF incomplete : -0.983831E-06 -0.255839E-06 -0.272003E-06 + Pulay + GGA : 0.329888E-02 0.252447E-01 0.373384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.800011E-04 -0.235584E-03 -0.394980E-02 + atom # 361 + Hellmann-Feynman : 0.298221E-01 -0.172030E-01 0.109082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212956E-04 -0.130828E-04 -0.178736E-03 + Hartree pot. SCF incomplete : 0.123884E-07 -0.129634E-06 0.321544E-06 + Pulay + GGA : -0.282591E-01 0.163121E-01 -0.107520E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.158438E-02 -0.904133E-03 0.138311E-02 + atom # 362 + Hellmann-Feynman : 0.425802E-01 -0.246628E-01 -0.144864E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250212E-03 -0.104666E-03 0.596038E-02 + Hartree pot. SCF incomplete : -0.257501E-06 0.300569E-06 -0.219753E-05 + Pulay + GGA : -0.415159E-01 0.240425E-01 0.145447E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.131418E-02 -0.724629E-03 0.642487E-01 + atom # 363 + Hellmann-Feynman : 0.736687E-01 -0.358736E-01 0.269875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828712E-04 0.631963E-06 0.188088E-02 + Hartree pot. SCF incomplete : 0.146620E-06 0.877136E-06 0.114063E-05 + Pulay + GGA : -0.726853E-01 0.355825E-01 -0.269685E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.106642E-02 -0.289552E-03 0.207112E-02 + atom # 364 + Hellmann-Feynman : 0.305443E-01 -0.177222E-01 -0.184940E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118465E-02 -0.665097E-03 -0.721042E-02 + Hartree pot. SCF incomplete : 0.349514E-06 -0.699797E-06 -0.590288E-06 + Pulay + GGA : -0.282622E-01 0.164103E-01 0.189766E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.346707E-02 -0.197776E-02 0.410471E-01 + atom # 365 + Hellmann-Feynman : 0.591373E-05 0.350967E-01 0.182514E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274075E-08 0.586649E-04 0.536258E-02 + Hartree pot. SCF incomplete : 0.140262E-06 -0.135031E-06 -0.150536E-05 + Pulay + GGA : -0.602578E-05 -0.346580E-01 -0.183548E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.254676E-07 0.497201E-03 -0.498561E-02 + atom # 366 + Hellmann-Feynman : 0.457536E-01 0.264721E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184308E-03 0.654776E-04 -0.253060E-02 + Hartree pot. SCF incomplete : -0.765853E-07 -0.671698E-07 -0.150120E-05 + Pulay + GGA : -0.442846E-01 -0.256265E-01 -0.145800E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.165323E-02 0.910939E-03 -0.607760E-01 + atom # 367 + Hellmann-Feynman : -0.411045E-05 -0.431958E-02 -0.822516E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346852E-08 -0.121340E-04 0.490012E-04 + Hartree pot. SCF incomplete : 0.278215E-06 0.192008E-06 0.179803E-05 + Pulay + GGA : 0.332350E-05 0.424108E-02 0.848975E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.505258E-06 -0.904390E-04 0.269672E-02 + atom # 368 + Hellmann-Feynman : -0.436469E-05 0.147825E-04 -0.291241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212143E-09 0.219347E-07 -0.141999E-02 + Hartree pot. SCF incomplete : -0.191570E-06 0.708072E-07 -0.767862E-06 + Pulay + GGA : 0.373448E-05 -0.563529E-04 0.262543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.822001E-06 -0.414777E-04 -0.301187E-01 + atom # 369 + Hellmann-Feynman : 0.627234E-01 0.361837E-01 -0.670644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269473E-05 0.181207E-05 -0.222711E-03 + Hartree pot. SCF incomplete : -0.608980E-06 0.200972E-06 0.515399E-06 + Pulay + GGA : -0.617277E-01 -0.356387E-01 0.651495E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.997845E-03 0.547068E-03 -0.193717E-01 + atom # 370 + Hellmann-Feynman : -0.300606E-05 0.983529E-01 0.413954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215697E-08 0.939434E-05 0.342186E-04 + Hartree pot. SCF incomplete : 0.361115E-06 0.511181E-06 0.196092E-05 + Pulay + GGA : 0.228296E-05 -0.974919E-01 -0.413356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.359822E-06 0.870855E-03 0.634039E-03 + atom # 371 + Hellmann-Feynman : 0.413628E-06 0.206564E-05 0.364609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133059E-08 0.218334E-06 0.138085E-03 + Hartree pot. SCF incomplete : 0.414240E-07 0.736920E-06 0.729940E-06 + Pulay + GGA : -0.107099E-05 -0.258765E-05 -0.359498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.617270E-06 0.433235E-06 0.524961E-02 + atom # 372 + Hellmann-Feynman : 0.487016E-02 0.282979E-02 -0.375886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151220E-04 -0.884396E-05 -0.753126E-04 + Hartree pot. SCF incomplete : 0.456923E-06 0.589344E-06 0.366436E-06 + Pulay + GGA : -0.473907E-02 -0.275307E-02 0.375501E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : 0.116422E-03 0.684650E-04 -0.459653E-03 + atom # 373 + Hellmann-Feynman : -0.388452E-05 -0.339795E-02 0.628846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706514E-08 0.134901E-04 0.242978E-03 + Hartree pot. SCF incomplete : -0.148007E-06 0.484605E-06 0.144088E-05 + Pulay + GGA : 0.275488E-05 0.337280E-02 -0.619356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.127058E-05 -0.111805E-04 0.973438E-02 + atom # 374 + Hellmann-Feynman : -0.142403E-05 -0.275761E-04 -0.328141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.373426E-08 -0.348941E-06 -0.146825E-03 + Hartree pot. SCF incomplete : 0.154416E-06 0.109817E-05 0.769967E-07 + Pulay + GGA : 0.866767E-06 0.273270E-04 0.322472E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.406580E-06 0.500144E-06 -0.581534E-02 + atom # 375 + Hellmann-Feynman : 0.291521E-01 0.168166E-01 0.924580E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131960E-04 -0.809456E-05 -0.165743E-03 + Hartree pot. SCF incomplete : 0.917862E-06 0.106658E-05 0.523634E-06 + Pulay + GGA : -0.288562E-01 -0.166360E-01 -0.908342E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.283535E-03 0.173489E-03 0.145855E-02 + atom # 376 + Hellmann-Feynman : -0.106115E-04 0.490211E-01 -0.144866E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182187E-06 0.330087E-03 0.596920E-02 + Hartree pot. SCF incomplete : -0.103824E-06 0.144460E-06 -0.731582E-06 + Pulay + GGA : -0.185053E-05 -0.477883E-01 0.145448E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.123837E-04 0.156304E-02 0.642450E-01 + atom # 377 + Hellmann-Feynman : -0.128930E-04 -0.216566E-04 0.338785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.544462E-07 0.127727E-05 0.190183E-02 + Hartree pot. SCF incomplete : -0.158368E-06 -0.117805E-05 0.111650E-05 + Pulay + GGA : 0.936696E-05 0.620299E-04 -0.337239E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.373887E-05 0.404725E-04 0.344894E-02 + atom # 378 + Hellmann-Feynman : 0.283815E-01 0.162277E-01 -0.178354E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176303E-03 0.120073E-03 -0.627807E-02 + Hartree pot. SCF incomplete : 0.323260E-06 -0.114737E-05 0.137115E-05 + Pulay + GGA : -0.273282E-01 -0.156267E-01 0.182714E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.122996E-02 0.719893E-03 0.373253E-01 + atom # 379 + Hellmann-Feynman : -0.584396E-01 -0.325991E-01 0.191680E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.667254E-04 0.256269E-03 0.520886E-02 + Hartree pot. SCF incomplete : -0.823789E-07 -0.201552E-06 -0.193316E-05 + Pulay + GGA : 0.569972E-01 0.302831E-01 -0.192709E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.150920E-02 -0.205994E-02 -0.508093E-02 + atom # 380 + Hellmann-Feynman : -0.371627E-05 -0.553515E-01 0.145226E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285931E-07 0.341504E-03 -0.192140E-02 + Hartree pot. SCF incomplete : 0.318189E-07 -0.373134E-06 -0.161141E-05 + Pulay + GGA : 0.404355E-05 0.528519E-01 -0.145823E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.330499E-06 -0.215847E-02 -0.616509E-01 + atom # 381 + Hellmann-Feynman : -0.969932E-01 0.663105E-01 -0.150809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200759E-06 -0.511332E-05 0.293990E-04 + Hartree pot. SCF incomplete : 0.444464E-06 0.659867E-06 -0.334102E-06 + Pulay + GGA : 0.968178E-01 -0.660956E-01 0.152056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.175171E-03 0.210405E-03 0.127660E-02 + atom # 382 + Hellmann-Feynman : -0.454296E-01 -0.121992E-01 -0.249200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110366E-04 0.213786E-04 -0.143074E-02 + Hartree pot. SCF incomplete : -0.903337E-07 -0.193334E-06 -0.698448E-06 + Pulay + GGA : 0.432940E-01 0.111241E-01 0.219364E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.214670E-02 -0.105395E-02 -0.312669E-01 + atom # 383 + Hellmann-Feynman : -0.469719E-05 0.485277E-01 -0.662031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232584E-08 0.193471E-04 -0.238047E-03 + Hartree pot. SCF incomplete : 0.613731E-07 -0.428562E-06 -0.288017E-06 + Pulay + GGA : 0.475328E-05 -0.471820E-01 0.640823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : 0.115135E-06 0.136463E-02 -0.214465E-01 + atom # 384 + Hellmann-Feynman : -0.621585E-01 0.393753E-01 0.423053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766134E-05 -0.293584E-05 0.744059E-04 + Hartree pot. SCF incomplete : 0.557476E-06 0.272903E-06 -0.163612E-05 + Pulay + GGA : 0.616376E-01 -0.389721E-01 -0.423214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.512659E-03 0.400615E-03 -0.881702E-04 + atom # 385 + Hellmann-Feynman : -0.553376E-01 0.217142E-01 0.448218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881524E-05 0.107455E-04 0.138029E-03 + Hartree pot. SCF incomplete : -0.110963E-05 -0.163481E-06 0.119612E-05 + Pulay + GGA : 0.546878E-01 -0.215839E-01 -0.442767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.659758E-03 0.140873E-03 0.559013E-02 + atom # 386 + Hellmann-Feynman : 0.264668E-06 -0.161176E-01 -0.385416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391226E-08 0.157522E-04 -0.720627E-04 + Hartree pot. SCF incomplete : 0.164365E-06 -0.816104E-06 -0.156252E-05 + Pulay + GGA : -0.714690E-07 0.164181E-01 0.384448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.353652E-06 0.315360E-03 -0.104135E-02 + atom # 387 + Hellmann-Feynman : -0.553393E-02 0.626573E-01 0.780300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267083E-04 0.951680E-06 0.177855E-03 + Hartree pot. SCF incomplete : -0.211903E-06 0.761135E-06 -0.865154E-06 + Pulay + GGA : 0.546928E-02 -0.613639E-01 -0.770498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.915768E-04 0.129515E-02 0.997895E-02 + atom # 388 + Hellmann-Feynman : -0.237091E-01 0.994233E-02 -0.377158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109384E-04 0.168431E-04 -0.158470E-03 + Hartree pot. SCF incomplete : -0.108203E-05 0.534018E-07 0.177089E-06 + Pulay + GGA : 0.235342E-01 -0.977289E-02 0.373367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.165073E-03 0.186331E-03 -0.394949E-02 + atom # 389 + Hellmann-Feynman : 0.257238E-05 0.344709E-01 0.109088E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.342567E-08 0.243238E-04 -0.178304E-03 + Hartree pot. SCF incomplete : 0.703746E-07 -0.844848E-06 -0.185039E-05 + Pulay + GGA : -0.228682E-05 -0.326545E-01 -0.107525E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.352509E-06 0.183989E-02 0.138302E-02 + atom # 390 + Hellmann-Feynman : -0.655279E-02 0.121219E+00 -0.142349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187318E-02 0.118007E-02 0.929047E-02 + Hartree pot. SCF incomplete : 0.274201E-06 -0.229123E-06 -0.220641E-05 + Pulay + GGA : 0.106437E-01 -0.119899E+00 0.142966E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.221805E-02 0.249940E-02 0.709206E-01 + atom # 391 + Hellmann-Feynman : 0.582077E-02 0.816946E-01 0.269908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401811E-04 0.725439E-04 0.187996E-02 + Hartree pot. SCF incomplete : -0.341657E-06 0.283415E-06 0.106403E-05 + Pulay + GGA : -0.561185E-02 -0.806383E-01 -0.269716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.248751E-03 0.112918E-02 0.207296E-02 + atom # 392 + Hellmann-Feynman : 0.349944E-04 0.350629E-01 -0.184936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106742E-06 0.137396E-02 -0.721023E-02 + Hartree pot. SCF incomplete : 0.442192E-06 -0.242900E-06 0.104367E-05 + Pulay + GGA : -0.232958E-04 -0.324402E-01 0.189762E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.122476E-04 0.399641E-02 0.410484E-01 + atom # 393 + Hellmann-Feynman : -0.159918E-01 -0.110249E+00 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522877E-04 0.253103E-03 0.490322E-02 + Hartree pot. SCF incomplete : -0.584600E-06 -0.387643E-06 -0.175103E-05 + Pulay + GGA : 0.146161E-01 0.105642E+00 -0.201225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.132392E-02 -0.435445E-02 -0.446518E-02 + atom # 394 + Hellmann-Feynman : -0.842549E-01 -0.105107E+00 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164759E-03 0.441128E-03 -0.140217E-02 + Hartree pot. SCF incomplete : -0.274672E-06 -0.679288E-06 -0.148171E-05 + Pulay + GGA : 0.811741E-01 0.100619E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.291625E-02 -0.404770E-02 -0.621575E-01 + atom # 395 + Hellmann-Feynman : 0.923110E-01 -0.534919E-01 -0.280149E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246280E-04 0.284583E-05 0.301647E-04 + Hartree pot. SCF incomplete : -0.126448E-06 0.721037E-06 0.139828E-05 + Pulay + GGA : -0.921922E-01 0.534311E-01 0.306543E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.940622E-04 -0.571759E-04 0.267100E-02 + atom # 396 + Hellmann-Feynman : -0.115055E-01 -0.645060E-02 -0.235281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325332E-05 -0.249256E-04 -0.143474E-02 + Hartree pot. SCF incomplete : -0.820985E-07 -0.491533E-06 -0.631236E-06 + Pulay + GGA : 0.123423E-01 0.568496E-02 0.204594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.840016E-03 -0.791054E-03 -0.321225E-01 + atom # 397 + Hellmann-Feynman : -0.554101E-01 -0.312949E-01 -0.686174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316395E-05 -0.285247E-04 -0.235704E-03 + Hartree pot. SCF incomplete : 0.103625E-07 -0.573212E-06 0.810678E-06 + Pulay + GGA : 0.539076E-01 0.304816E-01 0.665838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149926E-02 -0.842457E-03 -0.205702E-01 + atom # 398 + Hellmann-Feynman : 0.108207E+00 -0.823779E-02 0.508723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914974E-05 0.468700E-05 0.767859E-04 + Hartree pot. SCF incomplete : -0.539714E-07 0.704003E-06 0.320852E-06 + Pulay + GGA : -0.107863E+00 0.830641E-02 -0.507487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.334647E-03 0.740092E-04 0.131343E-02 + atom # 399 + Hellmann-Feynman : 0.101087E-01 0.139128E-01 0.431781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133164E-04 0.487948E-05 0.124925E-03 + Hartree pot. SCF incomplete : -0.391647E-06 0.200853E-06 0.118433E-05 + Pulay + GGA : -0.937017E-02 -0.140624E-01 -0.426936E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.751424E-03 -0.144504E-03 0.497071E-02 + atom # 400 + Hellmann-Feynman : -0.650416E-01 0.643433E-01 -0.486078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216523E-04 -0.571691E-06 -0.782309E-04 + Hartree pot. SCF incomplete : -0.319468E-06 0.161118E-05 0.165091E-05 + Pulay + GGA : 0.646351E-01 -0.635477E-01 0.485056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.385183E-03 0.796699E-03 -0.109894E-02 + atom # 401 + Hellmann-Feynman : -0.836537E-01 0.418535E-01 0.793777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249724E-04 -0.132134E-04 0.218141E-03 + Hartree pot. SCF incomplete : 0.220937E-05 0.175337E-05 0.793964E-06 + Pulay + GGA : 0.799557E-01 -0.433791E-01 -0.791822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.372071E-02 -0.153702E-02 0.217407E-02 + atom # 402 + Hellmann-Feynman : -0.439695E-01 -0.493482E-01 -0.473121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298201E-05 0.877642E-06 -0.157582E-03 + Hartree pot. SCF incomplete : -0.516534E-06 0.130360E-06 0.163472E-06 + Pulay + GGA : 0.442456E-01 0.481819E-01 0.468277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.278504E-03 -0.116528E-02 -0.500142E-02 + atom # 403 + Hellmann-Feynman : -0.338741E-01 0.187624E-01 0.132240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134438E-04 -0.253286E-04 -0.178684E-03 + Hartree pot. SCF incomplete : -0.736941E-06 0.115457E-05 0.165831E-05 + Pulay + GGA : 0.334365E-01 -0.187499E-01 -0.132709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.424940E-03 -0.117409E-04 -0.645840E-03 + atom # 404 + Hellmann-Feynman : 0.164617E+00 0.292673E+00 -0.147386E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115421E-02 0.428080E-02 0.359719E-02 + Hartree pot. SCF incomplete : 0.961366E-07 0.492066E-06 -0.102166E-05 + Pulay + GGA : -0.186744E+00 -0.322840E+00 0.147948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.209723E-01 -0.258854E-01 0.598407E-01 + atom # 405 + Hellmann-Feynman : 0.934298E-01 0.120817E+00 0.322583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231536E-04 -0.687909E-04 0.171397E-02 + Hartree pot. SCF incomplete : -0.659940E-06 -0.379855E-07 0.786849E-06 + Pulay + GGA : -0.911975E-01 -0.119397E+00 -0.319091E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.220851E-02 0.135071E-02 0.520690E-02 + atom # 406 + Hellmann-Feynman : 0.776266E-01 0.200252E+00 -0.198170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.950182E-03 0.228888E-02 -0.739452E-02 + Hartree pot. SCF incomplete : 0.807677E-06 0.303996E-05 0.170235E-05 + Pulay + GGA : -0.715099E-01 -0.195551E+00 0.203655E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.516733E-02 0.699350E-02 0.474628E-01 + atom # 407 + Hellmann-Feynman : -0.103628E+00 0.415247E-01 0.200285E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261839E-03 -0.109626E-03 0.490342E-02 + Hartree pot. SCF incomplete : -0.607843E-06 -0.383446E-06 -0.170902E-05 + Pulay + GGA : 0.989526E-01 -0.404179E-01 -0.201222E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.441425E-02 0.996793E-03 -0.446561E-02 + atom # 408 + Hellmann-Feynman : -0.464626E-01 -0.266790E-01 0.145064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466930E-03 0.228567E-03 -0.951226E-03 + Hartree pot. SCF incomplete : -0.687917E-06 -0.406288E-06 -0.142760E-05 + Pulay + GGA : 0.435617E-01 0.250015E-01 -0.145647E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.243470E-02 -0.144937E-02 -0.592569E-01 + atom # 409 + Hellmann-Feynman : -0.158278E-03 0.106683E+00 -0.280020E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101291E-04 -0.220782E-04 0.301731E-04 + Hartree pot. SCF incomplete : 0.149578E-06 -0.640166E-06 0.117420E-05 + Pulay + GGA : 0.171901E-03 -0.106560E+00 0.306427E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.364363E-05 0.100414E-03 0.267208E-02 + atom # 410 + Hellmann-Feynman : -0.741961E-01 -0.428107E-01 -0.243148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775530E-05 -0.455071E-05 -0.145321E-02 + Hartree pot. SCF incomplete : -0.383471E-06 -0.233541E-06 -0.971087E-06 + Pulay + GGA : 0.720105E-01 0.415068E-01 0.211784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.219375E-02 -0.130866E-02 -0.328180E-01 + atom # 411 + Hellmann-Feynman : 0.133001E-01 0.767184E-02 -0.686038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181585E-04 -0.103193E-04 -0.235246E-03 + Hartree pot. SCF incomplete : -0.274199E-06 -0.223608E-06 0.802287E-06 + Pulay + GGA : -0.135556E-01 -0.784897E-02 0.664636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.273893E-03 -0.187674E-03 -0.216364E-01 + atom # 412 + Hellmann-Feynman : 0.469898E-01 0.978371E-01 0.508725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438203E-06 -0.101703E-04 0.768581E-04 + Hartree pot. SCF incomplete : 0.193431E-06 -0.820023E-06 0.605893E-07 + Pulay + GGA : -0.467591E-01 -0.975704E-01 -0.507486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.230436E-03 0.255652E-03 0.131552E-02 + atom # 413 + Hellmann-Feynman : 0.246954E-01 0.142568E-01 0.434981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940999E-05 0.557064E-05 0.142671E-03 + Hartree pot. SCF incomplete : 0.274296E-06 -0.101240E-05 0.667705E-06 + Pulay + GGA : -0.248893E-01 -0.143680E-01 -0.429097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.184289E-03 -0.106708E-03 0.602760E-02 + atom # 414 + Hellmann-Feynman : 0.522405E-01 0.301757E-01 -0.514367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498438E-05 0.273031E-05 -0.861439E-04 + Hartree pot. SCF incomplete : 0.397613E-06 -0.198187E-06 0.129187E-06 + Pulay + GGA : -0.521477E-01 -0.301221E-01 0.513399E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.982342E-04 0.560700E-04 -0.105400E-02 + atom # 415 + Hellmann-Feynman : -0.560527E-02 -0.933582E-01 0.793825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258470E-04 -0.142238E-04 0.215991E-03 + Hartree pot. SCF incomplete : 0.179220E-05 0.114288E-05 0.110281E-05 + Pulay + GGA : 0.241260E-02 0.909601E-01 -0.791866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.321672E-02 -0.241112E-02 0.217661E-02 + atom # 416 + Hellmann-Feynman : -0.245238E-01 -0.141417E-01 -0.487992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177662E-05 -0.131426E-05 -0.186966E-03 + Hartree pot. SCF incomplete : 0.150775E-07 -0.132871E-05 -0.728870E-07 + Pulay + GGA : 0.246602E-01 0.142232E-01 0.482756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.134620E-03 0.788639E-04 -0.542339E-02 + atom # 417 + Hellmann-Feynman : 0.912505E-01 0.527015E-01 0.373328E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.662922E-05 0.342920E-05 -0.177867E-03 + Hartree pot. SCF incomplete : 0.104154E-06 -0.769279E-06 -0.356117E-06 + Pulay + GGA : -0.909970E-01 -0.525435E-01 -0.390277E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.260278E-03 0.160711E-03 -0.187315E-02 + atom # 418 + Hellmann-Feynman : 0.335893E+00 -0.404646E-02 -0.147388E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.425861E-02 -0.106139E-02 0.356164E-02 + Hartree pot. SCF incomplete : 0.738369E-06 -0.470787E-06 -0.157702E-05 + Pulay + GGA : -0.372974E+00 0.321113E-04 0.147951E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.328213E-01 -0.507621E-02 0.598572E-01 + atom # 419 + Hellmann-Feynman : -0.330537E-02 -0.195456E-02 0.402557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.744776E-04 0.451276E-04 0.192937E-02 + Hartree pot. SCF incomplete : 0.452267E-06 -0.116331E-05 0.107379E-05 + Pulay + GGA : -0.323523E-02 -0.177751E-02 -0.411578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.646567E-02 -0.368810E-02 -0.709053E-02 + atom # 420 + Hellmann-Feynman : 0.618820E+00 0.357097E+00 -0.132757E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164619E-02 -0.939969E-03 -0.330364E-02 + Hartree pot. SCF incomplete : 0.126792E-05 0.106176E-05 -0.333758E-06 + Pulay + GGA : -0.640319E+00 -0.369484E+00 0.131555E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.231440E-01 -0.133260E-01 -0.153291E-01 + atom # 421 + Hellmann-Feynman : -0.120167E+00 0.695306E-01 0.192365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230659E-03 -0.151937E-03 0.490780E-02 + Hartree pot. SCF incomplete : -0.600818E-06 0.495133E-06 -0.147902E-05 + Pulay + GGA : 0.114591E+00 -0.663148E-01 -0.193512E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.534613E-02 0.306435E-02 -0.655602E-02 + atom # 422 + Hellmann-Feynman : -0.464353E-01 0.269087E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406524E-03 -0.275542E-03 0.382753E-04 + Hartree pot. SCF incomplete : -0.406961E-06 0.312304E-06 -0.146572E-05 + Pulay + GGA : 0.441501E-01 -0.255911E-01 -0.146490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.187914E-02 0.104235E-02 -0.577269E-01 + atom # 423 + Hellmann-Feynman : 0.494082E-01 -0.285220E-01 0.326785E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170961E-04 0.102036E-04 0.272377E-04 + Hartree pot. SCF incomplete : -0.912773E-07 0.437614E-06 0.133568E-05 + Pulay + GGA : -0.497175E-01 0.286933E-01 -0.584114E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.326489E-03 0.181952E-03 0.271231E-02 + atom # 424 + Hellmann-Feynman : -0.630880E-01 -0.165064E-01 -0.184240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232852E-04 0.141707E-05 -0.145320E-02 + Hartree pot. SCF incomplete : -0.446406E-06 -0.145886E-06 -0.876852E-06 + Pulay + GGA : 0.596155E-01 0.150533E-01 0.154182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.349632E-02 -0.145180E-02 -0.315120E-01 + atom # 425 + Hellmann-Feynman : -0.837408E-01 0.483120E-01 -0.756328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542496E-05 -0.292722E-05 -0.238150E-03 + Hartree pot. SCF incomplete : -0.972890E-07 0.394221E-06 0.121947E-06 + Pulay + GGA : 0.808329E-01 -0.466640E-01 0.730149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.290261E-02 0.164544E-02 -0.264169E-01 + atom # 426 + Hellmann-Feynman : 0.124921E+00 -0.721461E-01 0.523986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109765E-04 0.634012E-05 0.785584E-04 + Hartree pot. SCF incomplete : -0.145477E-06 0.407790E-06 -0.829689E-08 + Pulay + GGA : -0.123815E+00 0.715083E-01 -0.522934E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.109442E-02 -0.631031E-03 0.113089E-02 + atom # 427 + Hellmann-Feynman : -0.145255E-02 0.159274E-01 0.456449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102200E-04 -0.485173E-05 0.139388E-03 + Hartree pot. SCF incomplete : -0.107360E-06 -0.124787E-06 0.614782E-06 + Pulay + GGA : 0.133782E-02 -0.162366E-01 -0.451044E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.104615E-03 -0.314240E-03 0.554491E-02 + atom # 428 + Hellmann-Feynman : -0.436251E-01 0.251763E-01 -0.544693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169105E-05 0.884653E-06 -0.962483E-04 + Hartree pot. SCF incomplete : 0.915079E-07 0.149524E-06 -0.209282E-06 + Pulay + GGA : 0.437449E-01 -0.252475E-01 0.542505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.118196E-03 -0.701516E-04 -0.228366E-02 + atom # 429 + Hellmann-Feynman : -0.146255E-01 0.842053E-02 0.827300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840483E-05 0.425692E-05 0.165767E-03 + Hartree pot. SCF incomplete : -0.201281E-06 0.342302E-06 0.265314E-05 + Pulay + GGA : 0.128926E-01 -0.739610E-02 -0.823426E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.174144E-02 0.102902E-02 0.404181E-02 + atom # 430 + Hellmann-Feynman : 0.672176E-01 -0.221395E-01 -0.509801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196683E-04 -0.135115E-04 -0.181744E-03 + Hartree pot. SCF incomplete : -0.301278E-06 0.586017E-07 -0.141369E-06 + Pulay + GGA : -0.667203E-01 0.216673E-01 0.504484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.516749E-03 -0.485674E-03 -0.549863E-02 + atom # 431 + Hellmann-Feynman : -0.387945E-01 0.224208E-01 0.103943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248625E-04 -0.150146E-04 -0.169277E-03 + Hartree pot. SCF incomplete : -0.257343E-06 0.372302E-07 0.280147E-06 + Pulay + GGA : 0.384863E-01 -0.222309E-01 -0.103154E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.283645E-03 0.174866E-03 0.619299E-03 + atom # 432 + Hellmann-Feynman : 0.986230E+00 -0.569356E+00 -0.136585E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.358882E-02 -0.204617E-02 0.274603E-02 + Hartree pot. SCF incomplete : 0.966579E-06 -0.781037E-06 -0.118641E-05 + Pulay + GGA : -0.960920E+00 0.554786E+00 0.137618E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : 0.289003E-01 -0.166162E-01 0.106096E+00 + atom # 433 + Hellmann-Feynman : -0.318712E+00 -0.104022E+00 0.229216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765514E-04 -0.325279E-03 0.194969E-02 + Hartree pot. SCF incomplete : 0.122263E-06 -0.212717E-06 0.125102E-05 + Pulay + GGA : 0.305442E+00 0.100220E+00 -0.256417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.133460E-01 -0.412710E-02 -0.252500E-01 + atom # 434 + Hellmann-Feynman : -0.250470E+00 0.144098E+00 -0.280220E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198909E-02 -0.113344E-02 -0.134406E-01 + Hartree pot. SCF incomplete : 0.625268E-07 -0.831591E-07 -0.614325E-06 + Pulay + GGA : 0.235599E+00 -0.135505E+00 0.275120E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.128817E-01 0.745961E-02 -0.644415E-01 + atom # 435 + Hellmann-Feynman : 0.841620E-03 0.671226E-01 0.191678E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271825E-03 -0.986082E-04 0.520894E-02 + Hartree pot. SCF incomplete : -0.206095E-06 0.243379E-06 -0.176071E-05 + Pulay + GGA : -0.212317E-02 -0.647207E-01 -0.192707E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.100993E-02 0.230358E-02 -0.508058E-02 + atom # 436 + Hellmann-Feynman : -0.490203E-01 0.125691E+00 0.144576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335251E-03 -0.424392E-03 -0.140243E-02 + Hartree pot. SCF incomplete : -0.492300E-06 0.631791E-06 -0.137602E-05 + Pulay + GGA : 0.466752E-01 -0.120778E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.201029E-02 0.448916E-02 -0.621572E-01 + atom # 437 + Hellmann-Feynman : 0.105909E+00 0.508033E-01 -0.150823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456994E-05 0.338718E-05 0.294002E-04 + Hartree pot. SCF incomplete : 0.674377E-07 0.108752E-06 0.103565E-05 + Pulay + GGA : -0.105630E+00 -0.507696E-01 0.152070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.274325E-03 0.371657E-04 0.127723E-02 + atom # 438 + Hellmann-Feynman : 0.304750E-02 -0.177532E-02 -0.146257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158030E-04 0.903424E-05 -0.144345E-02 + Hartree pot. SCF incomplete : -0.470342E-06 0.197801E-06 -0.130834E-05 + Pulay + GGA : -0.335101E-02 0.190766E-02 0.120252E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.319780E-03 0.141569E-03 -0.274499E-01 + atom # 439 + Hellmann-Feynman : 0.627467E-03 0.635880E-01 -0.686179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265308E-04 0.118265E-04 -0.235838E-03 + Hartree pot. SCF incomplete : -0.293763E-06 0.179549E-06 0.340992E-06 + Pulay + GGA : -0.554174E-03 -0.619254E-01 0.665844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : 0.464687E-04 0.167459E-02 -0.205704E-01 + atom # 440 + Hellmann-Feynman : 0.651701E-01 0.341079E-01 0.423055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.664877E-05 -0.494561E-05 0.740950E-04 + Hartree pot. SCF incomplete : -0.589029E-07 -0.587785E-07 0.542338E-06 + Pulay + GGA : -0.645612E-01 -0.338577E-01 -0.423216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.602194E-03 0.245263E-03 -0.869888E-04 + atom # 441 + Hellmann-Feynman : 0.546792E-01 -0.315856E-01 0.474373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140824E-04 -0.812966E-05 0.140443E-03 + Hartree pot. SCF incomplete : 0.141020E-06 0.757470E-06 0.934896E-07 + Pulay + GGA : -0.548990E-01 0.317110E-01 -0.468950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.205572E-03 0.117951E-03 0.556403E-02 + atom # 442 + Hellmann-Feynman : 0.882418E-01 0.241341E-01 -0.486068E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113952E-04 -0.188398E-04 -0.783900E-04 + Hartree pot. SCF incomplete : -0.177558E-06 -0.639839E-06 -0.110616E-06 + Pulay + GGA : -0.873470E-01 -0.241800E-01 0.485048E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.883225E-03 -0.654626E-04 -0.109875E-02 + atom # 443 + Hellmann-Feynman : 0.570333E-01 -0.265270E-01 0.780278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128339E-04 0.235929E-04 0.177622E-03 + Hartree pot. SCF incomplete : -0.689549E-07 -0.259239E-05 0.105684E-05 + Pulay + GGA : -0.558998E-01 0.259773E-01 -0.770476E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.114634E-02 -0.528732E-03 0.998046E-02 + atom # 444 + Hellmann-Feynman : -0.165799E-01 0.955250E-02 -0.488274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174650E-04 0.958004E-05 -0.153275E-03 + Hartree pot. SCF incomplete : 0.909838E-07 0.900969E-06 -0.329531E-06 + Pulay + GGA : 0.163538E-01 -0.942288E-02 0.482293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.243444E-03 0.140099E-03 -0.613406E-02 + atom # 445 + Hellmann-Feynman : 0.331812E-01 0.199383E-01 0.132243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289761E-04 0.580536E-06 -0.179791E-03 + Hartree pot. SCF incomplete : -0.165188E-06 -0.214841E-06 0.204257E-06 + Pulay + GGA : -0.329580E-01 -0.195506E-01 -0.132711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.194037E-03 0.388039E-03 -0.647356E-03 + atom # 446 + Hellmann-Feynman : 0.108197E+00 -0.549507E-01 -0.142351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188787E-02 0.110129E-02 0.927748E-02 + Hartree pot. SCF incomplete : -0.470180E-06 0.180302E-06 -0.170252E-05 + Pulay + GGA : -0.109027E+00 0.507062E-01 0.142967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.105678E-02 -0.314304E-02 0.709335E-01 + atom # 447 + Hellmann-Feynman : 0.920851E-01 -0.531746E-01 0.277062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299937E-03 0.172050E-03 0.160320E-02 + Hartree pot. SCF incomplete : -0.114041E-05 -0.554453E-06 0.147729E-05 + Pulay + GGA : -0.888862E-01 0.513687E-01 -0.274081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.289782E-02 -0.163436E-02 0.458619E-02 + atom # 448 + Hellmann-Feynman : 0.134799E+00 -0.167225E+00 -0.198181E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240537E-02 -0.353139E-03 -0.733124E-02 + Hartree pot. SCF incomplete : 0.201231E-06 -0.978654E-06 -0.472706E-06 + Pulay + GGA : -0.133692E+00 0.159650E+00 0.203659E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.351307E-02 -0.792910E-02 0.474480E-01 + atom # 449 + Hellmann-Feynman : 0.580684E-01 0.336702E-01 0.201201E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127280E-04 -0.114491E-04 0.524919E-02 + Hartree pot. SCF incomplete : -0.164824E-07 -0.102622E-06 -0.154331E-05 + Pulay + GGA : -0.555291E-01 -0.322076E-01 -0.201715E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.255202E-02 0.145105E-02 0.109197E-03 + atom # 450 + Hellmann-Feynman : -0.753071E-01 0.116995E+00 0.142036E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125963E-03 -0.294232E-03 -0.252183E-02 + Hartree pot. SCF incomplete : -0.107819E-06 0.363178E-06 -0.173581E-05 + Pulay + GGA : 0.726442E-01 -0.113219E+00 -0.142751E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.253702E-02 0.348178E-02 -0.740342E-01 + atom # 451 + Hellmann-Feynman : 0.778982E-01 0.449653E-01 -0.117960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.584182E-05 0.384396E-05 0.351081E-04 + Hartree pot. SCF incomplete : -0.463737E-06 0.124918E-06 0.112397E-05 + Pulay + GGA : -0.770186E-01 -0.444642E-01 0.119485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.884950E-03 0.505026E-03 0.156110E-02 + atom # 452 + Hellmann-Feynman : 0.121294E-01 0.454637E-01 -0.249173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240093E-04 -0.117524E-05 -0.143075E-02 + Hartree pot. SCF incomplete : -0.160489E-06 0.437241E-06 -0.614837E-06 + Pulay + GGA : -0.119573E-01 -0.431414E-01 0.219339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : 0.195902E-03 0.232151E-02 -0.312657E-01 + atom # 453 + Hellmann-Feynman : 0.347554E-01 -0.454038E-02 -0.679630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.567705E-05 0.765516E-05 -0.219544E-03 + Hartree pot. SCF incomplete : -0.172530E-07 0.277972E-06 0.783766E-06 + Pulay + GGA : -0.336876E-01 0.456869E-02 0.659868E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.107347E-02 0.362419E-04 -0.199809E-01 + atom # 454 + Hellmann-Feynman : 0.500243E-01 0.288805E-01 0.413377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169455E-04 0.983084E-05 0.513464E-04 + Hartree pot. SCF incomplete : -0.484321E-06 0.296751E-06 0.121469E-05 + Pulay + GGA : -0.493893E-01 -0.285131E-01 -0.413113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.651471E-03 0.377451E-03 0.317345E-03 + atom # 455 + Hellmann-Feynman : 0.464807E-01 0.370583E-01 0.448211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136527E-04 0.242179E-05 0.138071E-03 + Hartree pot. SCF incomplete : -0.724158E-06 0.142444E-06 0.108842E-05 + Pulay + GGA : -0.460403E-01 -0.365597E-01 -0.442761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.453375E-03 0.501139E-03 0.559004E-02 + atom # 456 + Hellmann-Feynman : 0.744856E-01 -0.473510E-01 -0.405062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228808E-05 0.362754E-05 -0.732593E-04 + Hartree pot. SCF incomplete : -0.123906E-06 -0.834835E-06 0.264742E-05 + Pulay + GGA : -0.734939E-01 0.473637E-01 0.404662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.989303E-03 0.155124E-04 -0.469937E-03 + atom # 457 + Hellmann-Feynman : 0.112483E-01 0.651598E-02 0.596080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458693E-04 0.268745E-04 0.260608E-03 + Hartree pot. SCF incomplete : 0.256866E-06 0.252362E-06 0.187092E-05 + Pulay + GGA : -0.114638E-01 -0.661149E-02 -0.586067E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.169401E-03 -0.683835E-04 0.102753E-01 + atom # 458 + Hellmann-Feynman : 0.204520E-01 0.155513E-01 -0.377164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920277E-05 -0.184809E-04 -0.158492E-03 + Hartree pot. SCF incomplete : -0.594861E-06 0.235675E-06 0.189194E-06 + Pulay + GGA : -0.202157E-01 -0.154833E-01 0.373374E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.244978E-03 0.497828E-04 -0.394793E-02 + atom # 459 + Hellmann-Feynman : 0.522851E-01 -0.864223E-02 0.211741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180851E-04 0.258713E-04 -0.147877E-03 + Hartree pot. SCF incomplete : -0.938281E-06 -0.624528E-06 0.214875E-05 + Pulay + GGA : -0.518018E-01 0.812220E-02 -0.208323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.500421E-03 -0.494778E-03 0.327183E-02 + atom # 460 + Hellmann-Feynman : 0.103035E+00 0.593490E-01 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135271E-03 0.117368E-03 0.615584E-02 + Hartree pot. SCF incomplete : -0.175718E-06 0.296407E-06 -0.293067E-06 + Pulay + GGA : -0.102402E+00 -0.589739E-01 0.142980E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.768592E-03 0.492820E-03 0.694401E-01 + atom # 461 + Hellmann-Feynman : 0.678452E-01 -0.459156E-01 0.269884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.423471E-04 -0.703635E-04 0.188107E-02 + Hartree pot. SCF incomplete : 0.649993E-06 -0.663011E-06 0.104033E-05 + Pulay + GGA : -0.670729E-01 0.452638E-01 -0.269693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.815326E-03 -0.722839E-03 0.207287E-02 + atom # 462 + Hellmann-Feynman : -0.115808E-02 0.163830E-01 -0.192295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707071E-03 0.272646E-03 -0.637498E-02 + Hartree pot. SCF incomplete : 0.175467E-05 -0.240707E-06 -0.134619E-06 + Pulay + GGA : 0.705225E-03 -0.176035E-01 0.196879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.255973E-03 -0.948144E-03 0.394654E-01 + atom # 463 + Hellmann-Feynman : 0.584402E-01 -0.325972E-01 0.191680E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.667048E-04 0.256289E-03 0.520887E-02 + Hartree pot. SCF incomplete : 0.176630E-06 -0.403133E-06 -0.195293E-05 + Pulay + GGA : -0.569974E-01 0.302816E-01 -0.192709E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.150969E-02 -0.205970E-02 -0.508090E-02 + atom # 464 + Hellmann-Feynman : 0.636080E-01 -0.123555E+00 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156584E-03 0.194804E-03 -0.252165E-02 + Hartree pot. SCF incomplete : 0.359547E-06 -0.316210E-06 -0.162435E-05 + Pulay + GGA : -0.616676E-01 0.119358E+00 -0.142752E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.178415E-02 -0.400270E-02 -0.740299E-01 + atom # 465 + Hellmann-Feynman : 0.969773E-01 0.663070E-01 -0.150806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202124E-06 -0.511350E-05 0.293961E-04 + Hartree pot. SCF incomplete : 0.100040E-05 -0.101162E-06 0.797162E-06 + Pulay + GGA : -0.968034E-01 -0.660911E-01 0.152052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.175108E-03 0.210718E-03 0.127646E-02 + atom # 466 + Hellmann-Feynman : 0.454263E-01 -0.122039E-01 -0.249203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110338E-04 0.213803E-04 -0.143073E-02 + Hartree pot. SCF incomplete : 0.205860E-07 -0.256950E-06 -0.958093E-06 + Pulay + GGA : -0.432927E-01 0.111293E-01 0.219369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.214465E-02 -0.105348E-02 -0.312665E-01 + atom # 467 + Hellmann-Feynman : 0.134842E-01 0.323379E-01 -0.679653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.933015E-05 0.145321E-05 -0.219609E-03 + Hartree pot. SCF incomplete : 0.492942E-07 -0.160299E-06 -0.319321E-06 + Pulay + GGA : -0.128984E-01 -0.314713E-01 0.659891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.595110E-03 0.867831E-03 -0.199815E-01 + atom # 468 + Hellmann-Feynman : 0.621508E-01 0.393722E-01 0.423049E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.766123E-05 -0.293792E-05 0.744071E-04 + Hartree pot. SCF incomplete : 0.461024E-07 -0.428998E-06 -0.196466E-06 + Pulay + GGA : -0.616303E-01 -0.389686E-01 -0.423211E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.512821E-03 0.400281E-03 -0.882775E-04 + atom # 469 + Hellmann-Feynman : 0.553327E-01 0.217148E-01 0.448212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881693E-05 0.107431E-04 0.138027E-03 + Hartree pot. SCF incomplete : 0.375245E-05 -0.195135E-06 0.949009E-06 + Pulay + GGA : -0.546848E-01 -0.215841E-01 -0.442761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.660398E-03 0.141274E-03 0.558998E-02 + atom # 470 + Hellmann-Feynman : -0.379173E-02 0.882019E-01 -0.405059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220197E-05 -0.418911E-05 -0.731783E-04 + Hartree pot. SCF incomplete : -0.457717E-06 -0.512152E-06 -0.581683E-06 + Pulay + GGA : 0.429722E-02 -0.873479E-01 0.404665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.507235E-03 0.849304E-03 -0.468136E-03 + atom # 471 + Hellmann-Feynman : 0.553141E-02 0.626717E-01 0.780291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267043E-04 0.942624E-06 0.177855E-03 + Hartree pot. SCF incomplete : -0.503159E-06 0.772483E-06 -0.132314E-06 + Pulay + GGA : -0.546686E-02 -0.613779E-01 -0.770490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.907495E-04 0.129549E-02 0.997789E-02 + atom # 472 + Hellmann-Feynman : 0.237010E-01 0.994434E-02 -0.377151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109386E-04 0.168425E-04 -0.158474E-03 + Hartree pot. SCF incomplete : 0.354597E-05 0.432171E-07 -0.276793E-07 + Pulay + GGA : -0.235284E-01 -0.977496E-02 0.373360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.165123E-03 0.186264E-03 -0.395000E-02 + atom # 473 + Hellmann-Feynman : 0.186221E-01 0.496381E-01 0.211743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318217E-04 0.172316E-05 -0.148129E-03 + Hartree pot. SCF incomplete : -0.167921E-06 -0.764228E-06 -0.101923E-05 + Pulay + GGA : -0.188412E-01 -0.489420E-01 -0.208323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.187455E-03 0.697043E-03 0.327109E-02 + atom # 474 + Hellmann-Feynman : 0.650185E-02 0.121099E+00 -0.142350E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187341E-02 0.117845E-02 0.929024E-02 + Hartree pot. SCF incomplete : -0.484614E-06 -0.418378E-06 -0.218497E-05 + Pulay + GGA : -0.106033E-01 -0.119739E+00 0.142967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.222850E-02 0.253820E-02 0.709183E-01 + atom # 475 + Hellmann-Feynman : -0.585338E-02 0.816976E-01 0.269904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402795E-04 0.725378E-04 0.187993E-02 + Hartree pot. SCF incomplete : 0.696412E-06 0.368969E-06 0.117568E-05 + Pulay + GGA : 0.563748E-02 -0.806412E-01 -0.269711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.255486E-03 0.112924E-02 0.207334E-02 + atom # 476 + Hellmann-Feynman : 0.137194E-01 -0.939569E-02 -0.192297E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.576389E-03 0.497501E-03 -0.636871E-02 + Hartree pot. SCF incomplete : 0.339563E-06 -0.293785E-06 0.129763E-06 + Pulay + GGA : -0.149986E-01 0.960002E-02 0.196880E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.702459E-03 0.701534E-03 0.394621E-01 + atom # 477 + Hellmann-Feynman : 0.538737E-05 -0.138598E+00 0.192368E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449607E-08 0.247259E-03 0.490768E-02 + Hartree pot. SCF incomplete : -0.551971E-07 -0.668701E-06 -0.182014E-05 + Pulay + GGA : -0.509300E-05 0.132156E+00 -0.193514E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.243666E-06 -0.619588E-02 -0.655476E-02 + atom # 478 + Hellmann-Feynman : 0.842474E-01 -0.105105E+00 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164781E-03 0.441144E-03 -0.140221E-02 + Hartree pot. SCF incomplete : 0.211779E-06 -0.864834E-06 -0.150569E-05 + Pulay + GGA : -0.811665E-01 0.100617E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.291638E-02 -0.404775E-02 -0.621570E-01 + atom # 479 + Hellmann-Feynman : 0.414770E-05 0.570899E-01 0.322282E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259566E-08 -0.193855E-04 0.271110E-04 + Hartree pot. SCF incomplete : 0.794405E-07 0.452546E-06 0.134227E-05 + Pulay + GGA : -0.380020E-05 -0.574543E-01 -0.540513E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.424351E-06 -0.383325E-03 0.271076E-02 + atom # 480 + Hellmann-Feynman : 0.951125E-06 0.353042E-02 -0.146287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172723E-08 -0.183693E-04 -0.144352E-02 + Hartree pot. SCF incomplete : -0.128443E-06 -0.796529E-06 -0.850847E-06 + Pulay + GGA : -0.151669E-06 -0.392329E-02 0.120280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.672741E-06 -0.412042E-03 -0.274515E-01 + atom # 481 + Hellmann-Feynman : 0.554075E-01 -0.312871E-01 -0.686167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316437E-05 -0.285256E-04 -0.235706E-03 + Hartree pot. SCF incomplete : -0.198768E-06 -0.610268E-06 0.967089E-06 + Pulay + GGA : -0.539045E-01 0.304739E-01 0.665832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149962E-02 -0.842391E-03 -0.205698E-01 + atom # 482 + Hellmann-Feynman : -0.103446E-05 0.144274E+00 0.523995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.479211E-08 -0.124798E-04 0.788942E-04 + Hartree pot. SCF incomplete : -0.204567E-06 0.298963E-06 0.649375E-06 + Pulay + GGA : 0.165862E-05 -0.142997E+00 -0.522943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.414806E-06 0.126547E-02 0.113132E-02 + atom # 483 + Hellmann-Feynman : -0.297380E-05 0.631452E-01 0.474364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349864E-08 0.164405E-04 0.140285E-03 + Hartree pot. SCF incomplete : 0.735534E-07 -0.543907E-06 0.110507E-05 + Pulay + GGA : 0.357380E-05 -0.633973E-01 -0.468941E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.670048E-06 -0.236215E-03 0.556434E-02 + atom # 484 + Hellmann-Feynman : 0.650393E-01 0.643462E-01 -0.486071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216524E-04 -0.572731E-06 -0.782327E-04 + Hartree pot. SCF incomplete : -0.261629E-06 0.127507E-05 0.144683E-05 + Pulay + GGA : -0.646319E-01 -0.635496E-01 0.485048E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.385416E-03 0.797344E-03 -0.109896E-02 + atom # 485 + Hellmann-Feynman : -0.215405E-05 -0.168339E-01 0.827236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.650987E-09 -0.582246E-05 0.169056E-03 + Hartree pot. SCF incomplete : 0.355647E-06 0.963500E-06 0.239398E-05 + Pulay + GGA : 0.113266E-05 0.148606E-01 -0.823367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.665085E-06 -0.197818E-02 0.404078E-02 + atom # 486 + Hellmann-Feynman : -0.117541E-05 -0.191358E-01 -0.488292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507804E-08 -0.199672E-04 -0.153478E-03 + Hartree pot. SCF incomplete : 0.135666E-06 -0.965381E-06 0.375788E-06 + Pulay + GGA : 0.151965E-05 0.188759E-01 0.482312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.474827E-06 -0.280872E-03 -0.613357E-02 + atom # 487 + Hellmann-Feynman : 0.338658E-01 0.187656E-01 0.132236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134430E-04 -0.253285E-04 -0.178685E-03 + Hartree pot. SCF incomplete : 0.228010E-06 0.100631E-05 0.168480E-05 + Pulay + GGA : -0.334274E-01 -0.187524E-01 -0.132706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.425185E-03 -0.111559E-04 -0.647231E-03 + atom # 488 + Hellmann-Feynman : -0.341854E-03 0.113975E+01 -0.136578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354272E-05 0.422873E-02 0.277106E-02 + Hartree pot. SCF incomplete : -0.182800E-06 0.951313E-06 -0.578996E-06 + Pulay + GGA : 0.450939E-03 -0.111055E+01 0.137612E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.105360E-03 0.334294E-01 0.106195E+00 + atom # 489 + Hellmann-Feynman : 0.498754E-05 0.106280E+00 0.277081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.368205E-07 -0.340660E-03 0.160766E-02 + Hartree pot. SCF incomplete : -0.854133E-06 0.152184E-05 0.164021E-05 + Pulay + GGA : -0.865716E-05 -0.102556E+00 -0.274105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.448693E-05 0.338444E-02 0.458552E-02 + atom # 490 + Hellmann-Feynman : -0.775205E-01 0.200235E+00 -0.198173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.950146E-03 0.228871E-02 -0.739466E-02 + Hartree pot. SCF incomplete : -0.456561E-06 0.281554E-05 0.152054E-05 + Pulay + GGA : 0.714255E-01 -0.195522E+00 0.203661E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.514530E-02 0.700503E-02 0.474880E-01 + atom # 491 + Hellmann-Feynman : -0.121950E+00 -0.702286E-01 0.198101E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195867E-04 -0.302842E-04 0.468855E-02 + Hartree pot. SCF incomplete : -0.619322E-06 -0.338688E-06 -0.123549E-05 + Pulay + GGA : 0.119126E+00 0.685938E-01 -0.199046E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.284442E-02 -0.166547E-02 -0.476532E-02 + atom # 492 + Hellmann-Feynman : -0.436986E-05 -0.534838E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665331E-08 0.428419E-03 0.383311E-04 + Hartree pot. SCF incomplete : -0.491240E-07 -0.448491E-06 -0.146598E-05 + Pulay + GGA : 0.422690E-05 0.508423E-01 -0.146489E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.185427E-06 -0.221346E-02 -0.577292E-01 + atom # 493 + Hellmann-Feynman : -0.133560E+00 -0.771349E-01 0.129562E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.720889E-05 -0.382243E-05 -0.128966E-04 + Hartree pot. SCF incomplete : -0.134589E-06 -0.274379E-06 0.112103E-05 + Pulay + GGA : 0.132629E+00 0.765902E-01 -0.110439E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.938514E-03 -0.548833E-03 0.190055E-02 + atom # 494 + Hellmann-Feynman : -0.458495E-01 -0.463501E-01 -0.184188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103272E-04 -0.210882E-04 -0.145310E-02 + Hartree pot. SCF incomplete : -0.434501E-06 -0.405095E-06 -0.947733E-06 + Pulay + GGA : 0.428913E-01 0.440065E-01 0.154132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.296896E-02 -0.236506E-02 -0.315103E-01 + atom # 495 + Hellmann-Feynman : 0.588110E-05 -0.966800E-01 -0.756342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964255E-09 0.637887E-05 -0.238135E-03 + Hartree pot. SCF incomplete : -0.374839E-07 -0.304436E-06 0.134497E-06 + Pulay + GGA : -0.544687E-05 0.932938E-01 0.730162E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : 0.395786E-06 -0.338014E-02 -0.264182E-01 + atom # 496 + Hellmann-Feynman : -0.318289E-01 -0.184148E-01 0.544656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281534E-06 0.320043E-06 0.754920E-04 + Hartree pot. SCF incomplete : -0.116075E-06 -0.713270E-06 -0.181878E-06 + Pulay + GGA : 0.318107E-01 0.184053E-01 -0.544721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.180232E-04 -0.994561E-05 0.105184E-04 + atom # 497 + Hellmann-Feynman : 0.130679E-01 -0.919746E-02 0.456461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.937127E-06 0.115930E-04 0.139632E-03 + Hartree pot. SCF incomplete : -0.131275E-06 -0.112740E-05 0.517202E-06 + Pulay + GGA : -0.133939E-01 0.925478E-02 -0.451056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.325163E-03 0.677874E-04 0.554536E-02 + atom # 498 + Hellmann-Feynman : 0.540879E-05 -0.503398E-01 -0.544705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365553E-08 -0.187705E-05 -0.965236E-04 + Hartree pot. SCF incomplete : -0.130692E-06 -0.129878E-06 -0.301065E-06 + Pulay + GGA : -0.491511E-05 0.504795E-01 0.542518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : 0.359335E-06 0.137722E-03 -0.228363E-02 + atom # 499 + Hellmann-Feynman : -0.162199E+00 -0.936147E-01 0.645016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275532E-04 -0.140848E-04 0.202023E-03 + Hartree pot. SCF incomplete : 0.104532E-06 -0.450532E-06 0.228721E-05 + Pulay + GGA : 0.160042E+00 0.923979E-01 -0.642647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.218357E-02 -0.123130E-02 0.257325E-02 + atom # 500 + Hellmann-Feynman : 0.144406E-01 0.692937E-01 -0.509790E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149129E-05 0.235484E-04 -0.181441E-03 + Hartree pot. SCF incomplete : -0.306552E-06 -0.158624E-05 -0.225250E-06 + Pulay + GGA : -0.146021E-01 -0.686234E-01 0.504475E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.163272E-03 0.692235E-03 -0.549704E-02 + atom # 501 + Hellmann-Feynman : -0.282833E-06 -0.447631E-01 0.103920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.529102E-09 0.288156E-04 -0.168748E-03 + Hartree pot. SCF incomplete : -0.290812E-06 -0.593139E-06 0.592159E-06 + Pulay + GGA : 0.550175E-06 0.444186E-01 -0.103133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.239988E-07 -0.316270E-03 0.618580E-03 + atom # 502 + Hellmann-Feynman : 0.373571E+01 0.215559E+01 -0.630380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233219E-01 -0.134329E-01 0.278197E-01 + Hartree pot. SCF incomplete : 0.880868E-07 -0.180984E-06 -0.981779E-06 + Pulay + GGA : -0.393115E+01 -0.226832E+01 0.595428E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.218762E+00 -0.126164E+00 -0.321700E+00 + atom # 503 + Hellmann-Feynman : -0.249418E+00 -0.223908E+00 0.229081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317777E-03 0.106180E-03 0.196083E-02 + Hartree pot. SCF incomplete : -0.434274E-06 -0.766126E-06 0.109539E-05 + Pulay + GGA : 0.239446E+00 0.214378E+00 -0.256317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.102909E-01 -0.942422E-02 -0.252738E-01 + atom # 504 + Hellmann-Feynman : 0.138978E-04 -0.288793E+00 -0.280279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881564E-07 0.238627E-02 -0.135017E-01 + Hartree pot. SCF incomplete : -0.134260E-06 0.755450E-06 -0.395090E-06 + Pulay + GGA : 0.154486E-04 0.271591E+00 0.275177E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.291240E-04 -0.148150E-01 -0.645244E-01 + atom # 505 + Hellmann-Feynman : 0.201953E-03 0.120403E-02 -0.372866E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207553E-06 0.234337E-03 -0.140665E-02 + Hartree pot. SCF incomplete : 0.321467E-06 0.544895E-06 -0.445480E-05 + Pulay + GGA : -0.191694E-03 -0.131661E-02 0.489438E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.103725E-04 0.122303E-03 0.116431E+01 + atom # 506 + Hellmann-Feynman : 0.608710E-05 0.222568E-05 0.103250E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.591021E-07 0.790721E-05 -0.546361E+00 + Hartree pot. SCF incomplete : 0.265719E-07 -0.545430E-08 -0.198866E-05 + Pulay + GGA : -0.424375E-05 0.415396E-05 -0.930011E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.181082E-05 0.142814E-04 0.478474E+00 + atom # 507 + Hellmann-Feynman : -0.692581E-05 0.163746E-03 0.160279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.618185E-07 -0.156016E-04 -0.755644E-01 + Hartree pot. SCF incomplete : 0.232970E-07 0.722683E-07 0.653920E-05 + Pulay + GGA : 0.234788E-05 -0.398092E-04 -0.134019E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : -0.449281E-05 0.108407E-03 0.187048E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2701E-06 + | Change of sum of eigenvalues : -0.1232E-02 eV + | Change of total energy : 0.2851E-07 eV + | Change of forces : 0.1792E-06 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.817203 -8947.57134 + 2 2.00000 -328.805315 -8947.24786 + 3 2.00000 -328.805315 -8947.24786 + 4 2.00000 -328.805315 -8947.24786 + 5 2.00000 -328.805291 -8947.24720 + 6 2.00000 -328.805291 -8947.24720 + 7 2.00000 -328.805291 -8947.24720 + 8 2.00000 -328.805285 -8947.24703 + 9 2.00000 -328.805285 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25.10376 + 10066 0.00000 0.922546 25.10377 + 10067 0.00000 0.924719 25.16289 + 10068 0.00000 0.924728 25.16313 + 10069 0.00000 0.925128 25.17403 + 10070 0.00000 0.927072 25.22691 + 10071 0.00000 0.927078 25.22707 + 10072 0.00000 0.927931 25.25028 + 10073 0.00000 0.928325 25.26101 + 10074 0.00000 0.928326 25.26103 + 10075 0.00000 0.928487 25.26541 + 10076 0.00000 0.928762 25.27289 + 10077 0.00000 0.929010 25.27964 + 10078 0.00000 0.929056 25.28090 + 10079 0.00000 0.929058 25.28095 + 10080 0.00000 0.929156 25.28361 + 10081 0.00000 0.929158 25.28366 + 10082 0.00000 0.930077 25.30868 + 10083 0.00000 0.931058 25.33539 + 10084 0.00000 0.931059 25.33541 + 10085 0.00000 0.931073 25.33580 + 10086 0.00000 0.931782 25.35508 + 10087 0.00000 0.931783 25.35509 + 10088 0.00000 0.933041 25.38935 + 10089 0.00000 0.933042 25.38936 + 10090 0.00000 0.934806 25.43738 + 10091 0.00000 0.934809 25.43746 + 10092 0.00000 0.935364 25.45256 + 10093 0.00000 0.935397 25.45346 + 10094 0.00000 0.935765 25.46347 + 10095 0.00000 0.935766 25.46350 + 10096 0.00000 0.936472 25.48270 + 10097 0.00000 0.937756 25.51764 + 10098 0.00000 0.937804 25.51894 + 10099 0.00000 0.937805 25.51897 + 10100 0.00000 0.937925 25.52224 + 10101 0.00000 0.937927 25.52229 + 10102 0.00000 0.937942 25.52269 + 10103 0.00000 0.938132 25.52788 + 10104 0.00000 0.938133 25.52789 + 10105 0.00000 0.938353 25.53389 + 10106 0.00000 0.938586 25.54022 + 10107 0.00000 0.938586 25.54023 + 10108 0.00000 0.938594 25.54045 + 10109 0.00000 0.938697 25.54326 + 10110 0.00000 0.938699 25.54329 + 10111 0.00000 0.938723 25.54396 + 10112 0.00000 0.938724 25.54398 + 10113 0.00000 0.938907 25.54895 + 10114 0.00000 0.939050 25.55284 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02829414 eV (relative to internal zero) + | Occupation number: 1.99986510 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00067675 eV (relative to internal zero) + | Occupation number: 0.92959025 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761739 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761834 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -5.00130155 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.29684244 eV + | Potential vacuum level, "lower" slab surface: -0.20603882 eV + | Work function ("upper" slab surface) : 4.70445911 eV + | Work function ("lower" slab surface) : 4.79526273 eV + | VBM (reference: upper vacuum level) : 4.73145169 eV + | CBM (reference: upper vacuum level) : 4.70383431 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 90 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 551.304 s 551.343 s + | Charge density & force component update : 447.833 s 447.859 s + | Density mixing : 0.067 s 0.025 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 26.105 s 26.107 s + | Hartree pot. SCF incomplete forces : 18.187 s 18.206 s + | Integration : 24.783 s 24.784 s + | Solution of K.-S. eqns. : 34.093 s 34.099 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 104.032 MB (on task 511) + | Maximum: 129.206 MB (on task 384) + | Average: 122.038 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.830 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.746 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.132 s + | Time get_set_sparse_local_matrix_scalapack: 1.307899 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 24.692 s + | Time get_set_sparse_local_matrix_scalapack: 1.581999 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7374063888064910 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488713.65061859 Ha -13298575.05738125 eV + | XC energy correction : -34227.74578348 Ha -931384.35108252 eV + | XC potential correction : 44477.59982661 Ha 1210297.07051896 eV + | Free-atom electrostatic energy: -362306.64764163 Ha -9858865.49588250 eV + | Hartree energy correction : 961.82021983 Ha 26172.45982172 eV + | vdW energy correction : -5.73740639 Ha -156.12277128 eV + | Entropy correction : -0.00014788 Ha -0.00402404 eV + | --------------------------- + | Total energy : -839814.36140366 Ha -22852511.49677686 eV + | Total energy, T -> 0 : -839814.36155154 Ha -22852511.50080090 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36169942 Ha -22852511.50482493 eV + + Derived energy quantities: + | Kinetic energy : 852309.68288136 Ha 23192526.49395783 eV + | Electrostatic energy : -1657890.56109515 Ha -45113497.51688089 eV + | Energy correction for multipole + | error in Hartree potential : -0.08322879 Ha -2.26477059 eV + | Sum of eigenvalues per atom : -26229.93107965 eV + | Total energy (T->0) per atom : -45073.98718107 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98718900 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.336999E-05 0.140960E+00 0.198101E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418471E-08 0.386447E-05 0.468848E-02 + Hartree pot. SCF incomplete : 0.299379E-09 0.739648E-06 -0.129820E-05 + Pulay + GGA : 0.334504E-05 -0.137703E+00 -0.199046E+01 + Van der Waals : 0.391006E-04 -0.401474E-04 0.584774E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.390717E-04 0.322148E-02 0.537129E-01 + atom # 2 + Hellmann-Feynman : 0.464299E-01 0.269105E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406506E-03 -0.275539E-03 0.382984E-04 + Hartree pot. SCF incomplete : 0.387155E-06 0.351727E-06 -0.136886E-05 + Pulay + GGA : -0.441450E-01 -0.255930E-01 -0.146490E+02 + Van der Waals : -0.143217E-04 0.356597E-04 0.885578E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.186445E-02 0.107797E-02 0.308306E-01 + atom # 3 + Hellmann-Feynman : -0.720339E-05 0.154234E+00 0.129592E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181150E-08 0.878966E-05 -0.129271E-04 + Hartree pot. SCF incomplete : 0.633275E-07 0.976264E-07 0.912651E-06 + Pulay + GGA : 0.694573E-05 -0.153165E+00 -0.110473E-01 + Van der Waals : -0.145913E-06 -0.810757E-04 0.746886E-04 + ---------------------------------------------------------------- + Total forces( 3) : -0.338433E-06 0.997144E-03 0.197455E-02 + atom # 4 + Hellmann-Feynman : -0.101133E-05 0.103252E-04 -0.177457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145638E-08 -0.111039E-06 -0.143379E-02 + Hartree pot. SCF incomplete : -0.348849E-07 -0.236842E-07 -0.589574E-06 + Pulay + GGA : 0.126858E-05 -0.528465E-04 0.150479E+00 + Van der Waals : -0.103857E-06 -0.703299E-06 -0.343191E-02 + ---------------------------------------------------------------- + Total forces( 4) : 0.119964E-06 -0.433593E-04 -0.318438E-01 + atom # 5 + Hellmann-Feynman : 0.837400E-01 0.483046E-01 -0.756323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542562E-05 -0.292678E-05 -0.238150E-03 + Hartree pot. SCF incomplete : 0.705571E-07 0.416074E-06 0.342763E-06 + Pulay + GGA : -0.808322E-01 -0.466568E-01 0.730144E+00 + Van der Waals : 0.930407E-05 0.551368E-05 -0.308058E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.291178E-02 0.165072E-02 -0.267246E-01 + atom # 6 + Hellmann-Feynman : -0.357703E-05 0.367667E-01 0.544644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.845971E-08 -0.139409E-06 0.754503E-04 + Hartree pot. SCF incomplete : 0.436532E-07 0.265963E-06 -0.294297E-06 + Pulay + GGA : 0.353797E-05 -0.367437E-01 -0.544709E+00 + Van der Waals : -0.119411E-06 -0.354308E-04 -0.364217E-03 + ---------------------------------------------------------------- + Total forces( 6) : -0.123275E-06 -0.122493E-04 -0.354458E-03 + atom # 7 + Hellmann-Feynman : -0.206173E-05 -0.299015E-04 0.540779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522103E-08 -0.382419E-07 0.178503E-03 + Hartree pot. SCF incomplete : -0.529581E-07 -0.798945E-07 0.952698E-06 + Pulay + GGA : 0.278005E-05 0.294917E-04 -0.535458E+00 + Van der Waals : -0.107124E-06 0.928698E-06 -0.245684E-03 + ---------------------------------------------------------------- + Total forces( 7) : 0.553018E-06 0.400753E-06 0.525508E-02 + atom # 8 + Hellmann-Feynman : 0.436170E-01 0.251649E-01 -0.544684E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169140E-05 0.884421E-06 -0.962518E-04 + Hartree pot. SCF incomplete : -0.845547E-08 0.290942E-06 -0.475256E-07 + Pulay + GGA : -0.437377E-01 -0.252365E-01 0.542497E+00 + Van der Waals : -0.428687E-04 -0.237738E-04 0.360833E-03 + ---------------------------------------------------------------- + Total forces( 8) : -0.161860E-03 -0.942159E-04 -0.192234E-02 + atom # 9 + Hellmann-Feynman : -0.263861E-05 0.187272E+00 0.645055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106087E-07 0.316685E-04 0.199714E-03 + Hartree pot. SCF incomplete : 0.555358E-07 0.893569E-06 0.240411E-05 + Pulay + GGA : 0.306892E-05 -0.184756E+00 -0.642685E+00 + Van der Waals : -0.355201E-06 -0.111355E-03 0.395522E-03 + ---------------------------------------------------------------- + Total forces( 9) : 0.120034E-06 0.243721E-02 0.296723E-02 + atom # 10 + Hellmann-Feynman : 0.336083E-05 -0.148155E-04 -0.419341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362796E-08 -0.371967E-06 -0.196342E-03 + Hartree pot. SCF incomplete : 0.281259E-07 0.131272E-06 -0.132365E-06 + Pulay + GGA : -0.295267E-05 0.137506E-04 0.415069E+00 + Van der Waals : -0.619989E-08 -0.774723E-06 0.147705E-03 + ---------------------------------------------------------------- + Total forces( 10) : 0.426461E-06 -0.208035E-05 -0.432077E-02 + atom # 11 + Hellmann-Feynman : 0.387908E-01 0.224187E-01 0.103942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248598E-04 -0.150149E-04 -0.169276E-03 + Hartree pot. SCF incomplete : 0.464261E-06 0.323463E-06 0.657524E-07 + Pulay + GGA : -0.384827E-01 -0.222290E-01 -0.103153E+00 + Van der Waals : -0.401601E-04 -0.269830E-04 0.937602E-04 + ---------------------------------------------------------------- + Total forces( 11) : 0.243574E-03 0.148002E-03 0.714127E-03 + atom # 12 + Hellmann-Feynman : 0.220589E-03 -0.431333E+01 -0.630366E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335361E-05 0.268880E-01 0.278493E-01 + Hartree pot. SCF incomplete : 0.881608E-07 -0.549893E-06 -0.695755E-06 + Pulay + GGA : -0.335972E-03 0.453905E+01 0.595412E+01 + Van der Waals : 0.156658E-03 -0.228429E-02 -0.809779E-01 + ---------------------------------------------------------------- + Total forces( 12) : 0.447169E-04 0.250322E+00 -0.402666E+00 + atom # 13 + Hellmann-Feynman : -0.349628E-04 0.264904E-04 0.484140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171972E-06 -0.434965E-06 0.141790E-02 + Hartree pot. SCF incomplete : -0.100283E-06 0.171686E-06 0.909250E-06 + Pulay + GGA : 0.360920E-04 0.195381E-04 -0.520232E+00 + Van der Waals : -0.151625E-05 0.407494E-04 0.177163E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.659377E-06 0.865146E-04 -0.329019E-01 + atom # 14 + Hellmann-Feynman : 0.250451E+00 0.144070E+00 -0.280216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198919E-02 -0.113340E-02 -0.134399E-01 + Hartree pot. SCF incomplete : -0.220130E-06 0.138943E-06 -0.506941E-06 + Pulay + GGA : -0.235557E+00 -0.135497E+00 0.275112E+01 + Van der Waals : -0.429392E-02 -0.246780E-02 -0.422963E-01 + ---------------------------------------------------------------- + Total forces( 14) : 0.861016E-02 0.497145E-02 -0.106781E+00 + atom # 15 + Hellmann-Feynman : -0.876242E-01 0.691962E-01 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209518E-03 -0.200247E-03 0.490327E-02 + Hartree pot. SCF incomplete : -0.194369E-06 0.559802E-06 -0.170333E-05 + Pulay + GGA : 0.843248E-01 -0.657054E-01 -0.201224E+01 + Van der Waals : 0.428853E-04 -0.312610E-04 0.585248E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.304718E-02 0.325988E-02 0.540599E-01 + atom # 16 + Hellmann-Feynman : -0.158475E-06 0.537336E-01 0.145065E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174329E-07 -0.579606E-03 -0.951123E-03 + Hartree pot. SCF incomplete : -0.907010E-08 0.655752E-06 -0.125195E-05 + Pulay + GGA : -0.784769E-07 -0.503812E-01 -0.145648E+02 + Van der Waals : -0.393718E-04 0.764084E-04 0.885314E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.396004E-04 0.284984E-02 0.292773E-01 + atom # 17 + Hellmann-Feynman : -0.924533E-01 -0.531996E-01 -0.280095E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144233E-04 0.203775E-04 0.301772E-04 + Hartree pot. SCF incomplete : -0.415716E-06 -0.167541E-05 0.923901E-07 + Pulay + GGA : 0.923491E-01 0.531195E-01 0.306502E-01 + Van der Waals : 0.385002E-04 0.235609E-04 0.313943E-05 + ---------------------------------------------------------------- + Total forces( 17) : -0.517748E-04 -0.378683E-04 0.267404E-02 + atom # 18 + Hellmann-Feynman : -0.172359E-01 0.628776E-01 -0.184241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129762E-04 0.193282E-04 -0.145317E-02 + Hartree pot. SCF incomplete : -0.169207E-06 0.660530E-06 -0.915324E-06 + Pulay + GGA : 0.167212E-01 -0.592076E-01 0.154183E+00 + Van der Waals : -0.268361E-05 0.352927E-05 -0.343857E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.530514E-03 0.369349E-02 -0.349504E-01 + atom # 19 + Hellmann-Feynman : -0.597527E-05 -0.153831E-01 -0.686047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184963E-08 0.212465E-04 -0.235205E-03 + Hartree pot. SCF incomplete : 0.176343E-07 0.333683E-06 0.272510E-06 + Pulay + GGA : 0.557733E-05 0.156474E-01 0.664646E+00 + Van der Waals : -0.922198E-07 0.185753E-04 -0.312380E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.470681E-06 0.304484E-03 -0.219487E-01 + atom # 20 + Hellmann-Feynman : -0.612122E-01 -0.896171E-01 0.508720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.862678E-05 0.562242E-05 0.766084E-04 + Hartree pot. SCF incomplete : 0.230032E-06 -0.894630E-06 -0.102819E-05 + Pulay + GGA : 0.610987E-01 0.892876E-01 -0.507480E+00 + Van der Waals : 0.384554E-04 0.563700E-04 -0.373856E-03 + ---------------------------------------------------------------- + Total forces( 20) : -0.662565E-04 -0.268407E-03 0.942129E-03 + atom # 21 + Hellmann-Feynman : -0.145290E-01 -0.671648E-02 0.456457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.936188E-05 -0.645133E-05 0.139425E-03 + Hartree pot. SCF incomplete : 0.629557E-06 0.817348E-06 0.475809E-06 + Pulay + GGA : 0.147392E-01 0.697081E-02 -0.451050E+00 + Van der Waals : -0.179308E-05 -0.152327E-04 -0.151091E-03 + ---------------------------------------------------------------- + Total forces( 21) : 0.218379E-03 0.233470E-03 0.539487E-02 + atom # 22 + Hellmann-Feynman : -0.114422E-05 -0.602825E-01 -0.514362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245909E-08 -0.607417E-05 -0.860473E-04 + Hartree pot. SCF incomplete : -0.420532E-07 -0.309984E-06 -0.955584E-07 + Pulay + GGA : 0.107966E-05 0.601761E-01 0.513394E+00 + Van der Waals : 0.278826E-07 -0.305641E-05 0.344044E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.811949E-07 -0.115914E-03 -0.709593E-03 + atom # 23 + Hellmann-Feynman : 0.780483E-01 0.514629E-01 0.793850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771221E-06 0.305397E-04 0.216329E-03 + Hartree pot. SCF incomplete : 0.778647E-06 0.599951E-06 0.207561E-05 + Pulay + GGA : -0.775442E-01 -0.474650E-01 -0.791891E+00 + Van der Waals : 0.201761E-04 -0.289286E-04 0.436814E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.524307E-03 0.400012E-02 0.261389E-02 + atom # 24 + Hellmann-Feynman : 0.527690E-01 -0.471286E-01 -0.509801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213416E-04 -0.108497E-04 -0.181604E-03 + Hartree pot. SCF incomplete : 0.593371E-06 0.106660E-05 -0.425247E-06 + Pulay + GGA : -0.521122E-01 0.469357E-01 0.504485E+00 + Van der Waals : -0.414864E-04 0.165054E-04 0.189840E-03 + ---------------------------------------------------------------- + Total forces( 24) : 0.637293E-03 -0.186139E-03 -0.530848E-02 + atom # 25 + Hellmann-Feynman : 0.550457E-06 -0.105336E+00 0.373263E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.276004E-10 -0.816132E-05 -0.178505E-03 + Hartree pot. SCF incomplete : 0.264168E-07 0.128919E-06 0.737910E-06 + Pulay + GGA : -0.868622E-06 0.105053E+00 -0.390199E-01 + Van der Waals : 0.235385E-06 0.799391E-04 0.140311E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.563906E-07 -0.211182E-03 -0.173108E-02 + atom # 26 + Hellmann-Feynman : 0.171252E+00 -0.289231E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306670E-02 -0.314679E-02 0.361802E-02 + Hartree pot. SCF incomplete : 0.387952E-06 -0.958460E-06 -0.119296E-05 + Pulay + GGA : -0.186323E+00 0.323438E+00 0.147948E+02 + Van der Waals : 0.301771E-02 -0.791114E-02 -0.828277E-01 + ---------------------------------------------------------------- + Total forces( 26) : -0.898661E-02 0.231485E-01 -0.230588E-01 + atom # 27 + Hellmann-Feynman : -0.693233E-01 0.327703E+00 0.229316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241701E-03 0.227263E-03 0.195454E-02 + Hartree pot. SCF incomplete : -0.441426E-06 0.590821E-06 0.109002E-05 + Pulay + GGA : 0.660203E-01 -0.314267E+00 -0.256504E+00 + Van der Waals : 0.191889E-03 -0.169674E-03 0.264006E-02 + ---------------------------------------------------------------- + Total forces( 27) : -0.286983E-02 0.134949E-01 -0.225915E-01 + atom # 28 + Hellmann-Feynman : 0.208402E-04 -0.714984E+00 -0.132732E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407497E-06 0.192559E-02 -0.327870E-02 + Hartree pot. SCF incomplete : 0.337477E-06 -0.119284E-05 -0.386829E-06 + Pulay + GGA : -0.290848E-04 0.739762E+00 0.131529E+01 + Van der Waals : -0.185728E-04 -0.254052E-02 -0.535378E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.260724E-04 0.241620E-01 -0.688543E-01 + atom # 29 + Hellmann-Feynman : 0.286744E-01 0.255573E-01 0.195447E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220833E-03 -0.980488E-04 0.523869E-02 + Hartree pot. SCF incomplete : -0.441648E-07 0.738962E-07 -0.179703E-05 + Pulay + GGA : -0.281534E-01 -0.245041E-01 -0.196145E+01 + Van der Waals : 0.373230E-04 -0.350041E-04 0.585946E-01 + ---------------------------------------------------------------- + Total forces( 29) : 0.779079E-03 0.920210E-03 0.568480E-01 + atom # 30 + Hellmann-Feynman : -0.618648E-01 0.144556E+00 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254847E-04 -0.604746E-03 -0.171163E-02 + Hartree pot. SCF incomplete : -0.169801E-06 0.837898E-06 -0.169612E-05 + Pulay + GGA : 0.592173E-01 -0.139517E+00 -0.145005E+02 + Van der Waals : -0.439453E-04 0.806916E-04 0.884823E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.266605E-02 0.451563E-02 0.233510E-01 + atom # 31 + Hellmann-Feynman : 0.921728E-01 -0.371068E-01 -0.756237E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668128E-05 0.476323E-05 0.260563E-04 + Hartree pot. SCF incomplete : 0.362761E-06 0.245381E-06 0.117747E-05 + Pulay + GGA : -0.913515E-01 0.370654E-01 0.788986E-01 + Van der Waals : -0.578035E-04 0.274107E-04 0.279129E-05 + ---------------------------------------------------------------- + Total forces( 31) : 0.757149E-03 -0.903669E-05 0.330493E-02 + atom # 32 + Hellmann-Feynman : 0.157734E-03 0.132079E-01 -0.235266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231224E-04 0.941530E-05 -0.143472E-02 + Hartree pot. SCF incomplete : -0.175710E-07 0.420335E-06 -0.583083E-06 + Pulay + GGA : -0.120252E-02 -0.136132E-01 0.204580E+00 + Van der Waals : 0.537569E-06 0.804590E-05 -0.344217E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.106739E-02 -0.387447E-03 -0.355639E-01 + atom # 33 + Hellmann-Feynman : -0.621309E-02 0.701368E-01 -0.724687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594278E-05 -0.821534E-05 -0.218964E-03 + Hartree pot. SCF incomplete : 0.683231E-06 0.261384E-06 0.684728E-06 + Pulay + GGA : 0.794739E-02 -0.690168E-01 0.702415E+00 + Van der Waals : -0.577443E-05 -0.845698E-05 -0.301498E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.172326E-02 0.110362E-02 -0.227909E-01 + atom # 34 + Hellmann-Feynman : 0.746444E-01 0.544998E-02 0.546352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102901E-04 0.123669E-04 0.527063E-04 + Hartree pot. SCF incomplete : 0.556975E-06 0.407706E-06 0.140732E-05 + Pulay + GGA : -0.741499E-01 -0.463771E-02 -0.544848E+00 + Van der Waals : -0.148718E-04 0.659484E-05 -0.373737E-03 + ---------------------------------------------------------------- + Total forces( 34) : 0.469887E-03 0.831642E-03 0.118419E-02 + atom # 35 + Hellmann-Feynman : 0.696936E-02 -0.157077E-01 0.431775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262276E-05 -0.139782E-04 0.124949E-03 + Hartree pot. SCF incomplete : 0.389936E-06 0.352382E-06 0.118038E-05 + Pulay + GGA : -0.746960E-02 0.151443E-01 -0.426930E+00 + Van der Waals : 0.575697E-04 0.208009E-04 -0.129305E-03 + ---------------------------------------------------------------- + Total forces( 35) : -0.444905E-03 -0.556238E-03 0.484118E-02 + atom # 36 + Hellmann-Feynman : -0.468862E-01 0.734507E-01 -0.464383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438691E-05 -0.714715E-05 -0.758586E-04 + Hartree pot. SCF incomplete : -0.182402E-06 0.503032E-06 0.212827E-06 + Pulay + GGA : 0.466443E-01 -0.732919E-01 0.463707E+00 + Van der Waals : 0.220527E-04 -0.519988E-04 0.357760E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.215646E-03 0.100191E-03 -0.393892E-03 + atom # 37 + Hellmann-Feynman : 0.846535E-01 -0.109752E+00 0.614764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214200E-04 0.102500E-04 0.174687E-03 + Hartree pot. SCF incomplete : -0.471608E-07 0.351202E-06 0.218231E-05 + Pulay + GGA : -0.831533E-01 0.107960E+00 -0.605339E+00 + Van der Waals : -0.230943E-04 0.729397E-04 0.515434E-03 + ---------------------------------------------------------------- + Total forces( 37) : 0.145559E-02 -0.170818E-02 0.101172E-01 + atom # 38 + Hellmann-Feynman : -0.207597E-01 0.627546E-01 -0.473099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.563485E-06 -0.356214E-05 -0.157540E-03 + Hartree pot. SCF incomplete : 0.858351E-07 0.554562E-06 0.303691E-06 + Pulay + GGA : 0.196100E-01 -0.624080E-01 0.468255E+00 + Van der Waals : 0.768278E-04 -0.378213E-04 0.139357E-03 + ---------------------------------------------------------------- + Total forces( 38) : -0.107337E-02 0.305807E-03 -0.486165E-02 + atom # 39 + Hellmann-Feynman : -0.137566E+00 0.120358E+00 0.111526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122499E-04 0.279108E-04 -0.142175E-03 + Hartree pot. SCF incomplete : -0.864322E-06 0.913012E-06 0.748677E-06 + Pulay + GGA : 0.136751E+00 -0.119427E+00 -0.113790E+00 + Van der Waals : 0.965010E-04 -0.669420E-04 0.105789E-03 + ---------------------------------------------------------------- + Total forces( 39) : -0.731492E-03 0.892838E-03 -0.229923E-02 + atom # 40 + Hellmann-Feynman : 0.175690E-01 -0.137215E+00 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.730226E-04 -0.740136E-03 0.588143E-02 + Hartree pot. SCF incomplete : 0.484382E-06 -0.485542E-08 -0.100829E-05 + Pulay + GGA : -0.197727E-01 0.138080E+00 0.142367E+02 + Van der Waals : 0.684573E-05 0.258427E-03 -0.883920E-01 + ---------------------------------------------------------------- + Total forces( 40) : -0.212331E-02 0.384146E-03 -0.185194E-01 + atom # 41 + Hellmann-Feynman : 0.579323E-01 -0.141343E+00 0.322548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507563E-04 0.547909E-04 0.171221E-02 + Hartree pot. SCF incomplete : -0.518484E-07 -0.799035E-07 0.985363E-06 + Pulay + GGA : -0.578524E-01 0.138759E+00 -0.319055E+00 + Van der Waals : 0.171898E-03 -0.176528E-04 0.290916E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.200988E-03 -0.254639E-02 0.811594E-02 + atom # 42 + Hellmann-Feynman : 0.152660E-01 -0.634814E-01 -0.214452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758968E-03 -0.119355E-03 -0.672742E-02 + Hartree pot. SCF incomplete : 0.157251E-05 -0.153676E-05 0.838841E-06 + Pulay + GGA : -0.174338E-01 0.705183E-01 0.218453E+01 + Van der Waals : 0.147213E-03 -0.959215E-04 -0.581469E-01 + ---------------------------------------------------------------- + Total forces( 42) : -0.126002E-02 0.682003E-02 -0.248577E-01 + atom # 43 + Hellmann-Feynman : 0.363352E-01 0.122848E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418039E-04 0.211982E-03 0.523868E-02 + Hartree pot. SCF incomplete : 0.198436E-06 -0.210894E-07 -0.185492E-05 + Pulay + GGA : -0.351594E-01 -0.123650E-01 -0.196146E+01 + Van der Waals : 0.276295E-04 -0.175739E-04 0.585958E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.124544E-02 0.114197E-03 0.568498E-01 + atom # 44 + Hellmann-Feynman : 0.571829E-01 0.331225E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199409E-03 -0.155988E-03 -0.274876E-02 + Hartree pot. SCF incomplete : 0.145182E-06 0.145157E-06 -0.121772E-05 + Pulay + GGA : -0.553526E-01 -0.320660E-01 -0.143492E+02 + Van der Waals : -0.192532E-04 0.331115E-04 0.884452E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.161180E-02 0.933807E-03 0.177730E-01 + atom # 45 + Hellmann-Feynman : 0.139680E-01 0.983989E-01 -0.755962E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627035E-06 -0.758123E-05 0.262708E-04 + Hartree pot. SCF incomplete : 0.127448E-06 0.138349E-05 -0.823489E-06 + Pulay + GGA : -0.135864E-01 -0.976761E-01 0.788734E-01 + Van der Waals : -0.492421E-05 -0.637192E-04 0.345865E-05 + ---------------------------------------------------------------- + Total forces( 45) : 0.377464E-03 0.652919E-03 0.330608E-02 + atom # 46 + Hellmann-Feynman : -0.255583E-01 -0.147398E-01 -0.180881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298896E-05 -0.182632E-05 -0.142494E-02 + Hartree pot. SCF incomplete : 0.265244E-07 -0.857138E-07 -0.814738E-06 + Pulay + GGA : 0.234252E-01 0.134664E-01 0.154025E+00 + Van der Waals : 0.286799E-05 0.213303E-05 -0.345377E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.213318E-02 -0.127319E-02 -0.317350E-01 + atom # 47 + Hellmann-Feynman : 0.405717E-01 0.233955E-01 -0.808057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104677E-04 -0.589499E-05 -0.179295E-03 + Hartree pot. SCF incomplete : 0.230167E-07 -0.955159E-07 -0.229687E-06 + Pulay + GGA : -0.389279E-01 -0.224765E-01 0.782833E+00 + Van der Waals : -0.239010E-04 -0.145470E-04 -0.304270E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.160944E-02 0.898504E-03 -0.257078E-01 + atom # 48 + Hellmann-Feynman : 0.420329E-01 0.619323E-01 0.546367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.541938E-05 -0.149114E-04 0.529513E-04 + Hartree pot. SCF incomplete : 0.199962E-06 0.942557E-06 -0.189004E-05 + Pulay + GGA : -0.410824E-01 -0.619078E-01 -0.544859E+00 + Van der Waals : -0.243580E-06 -0.167735E-04 -0.374260E-03 + ---------------------------------------------------------------- + Total forces( 48) : 0.955821E-03 -0.625513E-05 0.118449E-02 + atom # 49 + Hellmann-Feynman : -0.376276E-01 -0.217244E-01 0.428961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.888111E-05 -0.482161E-05 0.139474E-03 + Hartree pot. SCF incomplete : -0.100130E-06 -0.689463E-07 0.947809E-06 + Pulay + GGA : 0.368717E-01 0.212871E-01 -0.423369E+00 + Van der Waals : 0.903709E-04 0.519552E-04 -0.152405E-03 + ---------------------------------------------------------------- + Total forces( 49) : -0.674528E-03 -0.390182E-03 0.557985E-02 + atom # 50 + Hellmann-Feynman : 0.135302E+00 0.781265E-01 -0.481722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174301E-04 -0.101760E-04 -0.727793E-04 + Hartree pot. SCF incomplete : 0.449962E-06 -0.351895E-06 -0.724672E-06 + Pulay + GGA : -0.134589E+00 -0.777148E-01 0.479964E+00 + Van der Waals : -0.681549E-04 -0.403230E-04 0.397492E-03 + ---------------------------------------------------------------- + Total forces( 50) : 0.628098E-03 0.360799E-03 -0.143441E-02 + atom # 51 + Hellmann-Feynman : -0.527706E-01 0.128205E+00 0.614797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202070E-05 -0.226024E-04 0.175309E-03 + Hartree pot. SCF incomplete : 0.204576E-05 0.172689E-06 0.544483E-06 + Pulay + GGA : 0.519401E-01 -0.125971E+00 -0.605369E+00 + Van der Waals : 0.545465E-04 -0.583697E-04 0.519758E-03 + ---------------------------------------------------------------- + Total forces( 51) : -0.775942E-03 0.215345E-02 0.101240E-01 + atom # 52 + Hellmann-Feynman : 0.363327E-01 0.209806E-01 -0.429524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.330161E-05 0.174869E-05 -0.185874E-03 + Hartree pot. SCF incomplete : 0.993917E-07 0.123944E-07 0.128234E-06 + Pulay + GGA : -0.364254E-01 -0.210340E-01 0.426362E+00 + Van der Waals : 0.523675E-04 0.271928E-04 0.182034E-03 + ---------------------------------------------------------------- + Total forces( 52) : -0.369067E-04 -0.244208E-04 -0.316543E-02 + atom # 53 + Hellmann-Feynman : 0.423820E-01 0.244857E-01 0.158242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224749E-04 -0.136142E-04 -0.132508E-03 + Hartree pot. SCF incomplete : 0.126152E-05 0.281866E-06 -0.907409E-06 + Pulay + GGA : -0.412319E-01 -0.238101E-01 -0.154737E+00 + Van der Waals : -0.703740E-05 -0.858325E-05 0.703676E-04 + ---------------------------------------------------------------- + Total forces( 53) : 0.112179E-02 0.653691E-03 0.344174E-02 + atom # 54 + Hellmann-Feynman : -0.109916E+00 0.837283E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.640674E-03 0.494899E-03 0.586842E-02 + Hartree pot. SCF incomplete : -0.779686E-06 0.858377E-07 -0.164691E-05 + Pulay + GGA : 0.109558E+00 -0.860589E-01 0.142366E+02 + Van der Waals : 0.256993E-03 -0.177417E-03 -0.883977E-01 + ---------------------------------------------------------------- + Total forces( 54) : -0.742446E-03 -0.201300E-02 -0.185176E-01 + atom # 55 + Hellmann-Feynman : 0.228798E-01 0.131657E-01 0.160940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453841E-04 -0.250945E-04 0.185243E-02 + Hartree pot. SCF incomplete : 0.422718E-05 -0.303610E-06 0.104539E-05 + Pulay + GGA : -0.227114E-01 -0.130325E-01 -0.163737E+00 + Van der Waals : 0.409857E-04 0.224451E-04 0.307643E-02 + ---------------------------------------------------------------- + Total forces( 55) : 0.168219E-03 0.130206E-03 0.213316E-02 + atom # 56 + Hellmann-Feynman : -0.355799E-01 -0.207177E-01 -0.172729E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470458E-03 0.287077E-03 -0.642454E-02 + Hartree pot. SCF incomplete : -0.532695E-06 -0.632276E-06 -0.461652E-06 + Pulay + GGA : 0.340980E-01 0.198573E-01 0.177210E+01 + Van der Waals : 0.615878E-04 0.895708E-04 -0.583722E-01 + ---------------------------------------------------------------- + Total forces( 56) : -0.950446E-03 -0.484313E-03 -0.199814E-01 + atom # 57 + Hellmann-Feynman : 0.159964E-01 -0.110253E+00 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523156E-04 0.253084E-03 0.490324E-02 + Hartree pot. SCF incomplete : 0.546260E-06 -0.639677E-06 -0.180975E-05 + Pulay + GGA : -0.146201E-01 0.105646E+00 -0.201224E+01 + Van der Waals : 0.342567E-04 -0.159019E-04 0.585266E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.135880E-02 -0.437069E-02 0.540612E-01 + atom # 58 + Hellmann-Feynman : 0.942029E-01 -0.125650E+00 0.144371E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475846E-03 0.263009E-03 -0.171168E-02 + Hartree pot. SCF incomplete : 0.871435E-06 -0.582556E-06 -0.155289E-05 + Pulay + GGA : -0.911651E-01 0.120838E+00 -0.145005E+02 + Van der Waals : 0.109552E-04 -0.110741E-04 0.884826E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.257373E-02 -0.456003E-02 0.233531E-01 + atom # 59 + Hellmann-Feynman : -0.923113E-01 -0.534816E-01 -0.280120E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246269E-04 0.284147E-05 0.301669E-04 + Hartree pot. SCF incomplete : 0.189044E-06 0.540090E-06 0.133924E-05 + Pulay + GGA : 0.921929E-01 0.534213E-01 0.306518E-01 + Van der Waals : 0.396396E-04 0.222320E-04 0.327121E-05 + ---------------------------------------------------------------- + Total forces( 59) : -0.539822E-04 -0.347031E-04 0.267455E-02 + atom # 60 + Hellmann-Feynman : 0.114974E-01 -0.644261E-02 -0.235298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325580E-05 -0.249223E-04 -0.143473E-02 + Hartree pot. SCF incomplete : 0.864605E-08 -0.508030E-06 -0.805453E-06 + Pulay + GGA : -0.123337E-01 0.567744E-02 0.204611E+00 + Van der Waals : 0.710754E-05 -0.282418E-05 -0.344333E-02 + ---------------------------------------------------------------- + Total forces( 60) : -0.832392E-03 -0.793430E-03 -0.355662E-01 + atom # 61 + Hellmann-Feynman : 0.576486E-01 -0.404692E-01 -0.724697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102442E-04 -0.724958E-06 -0.219002E-03 + Hartree pot. SCF incomplete : 0.121311E-06 0.161649E-06 0.198519E-06 + Pulay + GGA : -0.557851E-01 0.413676E-01 0.702425E+00 + Van der Waals : -0.102514E-04 -0.308622E-06 -0.301481E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.184307E-02 0.897514E-03 -0.227918E-01 + atom # 62 + Hellmann-Feynman : -0.108203E+00 -0.822031E-02 0.508721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.915027E-05 0.468460E-05 0.767893E-04 + Hartree pot. SCF incomplete : 0.351262E-06 0.672411E-06 0.122548E-06 + Pulay + GGA : 0.107859E+00 0.828943E-02 -0.507485E+00 + Van der Waals : 0.680531E-04 0.631897E-05 -0.374343E-03 + ---------------------------------------------------------------- + Total forces( 62) : -0.266045E-03 0.807931E-04 0.938804E-03 + atom # 63 + Hellmann-Feynman : -0.101119E-01 0.139089E-01 0.431782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133120E-04 0.488274E-05 0.124923E-03 + Hartree pot. SCF incomplete : -0.476006E-06 -0.382845E-06 0.693460E-06 + Pulay + GGA : 0.937423E-02 -0.140581E-01 -0.426936E+00 + Van der Waals : 0.464965E-04 0.398766E-04 -0.129760E-03 + ---------------------------------------------------------------- + Total forces( 63) : -0.704955E-03 -0.104820E-03 0.484194E-02 + atom # 64 + Hellmann-Feynman : 0.401726E-01 -0.773319E-01 -0.464384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371071E-05 0.705814E-05 -0.759346E-04 + Hartree pot. SCF incomplete : 0.712900E-07 -0.527638E-07 -0.412872E-06 + Pulay + GGA : -0.401546E-01 0.770432E-01 0.463709E+00 + Van der Waals : -0.328442E-04 0.454099E-04 0.357848E-03 + ---------------------------------------------------------------- + Total forces( 64) : -0.184964E-04 -0.236250E-03 -0.393468E-03 + atom # 65 + Hellmann-Feynman : 0.836383E-01 0.418495E-01 0.793770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249724E-04 -0.132000E-04 0.218157E-03 + Hartree pot. SCF incomplete : 0.682164E-06 0.117039E-05 0.261075E-05 + Pulay + GGA : -0.799445E-01 -0.433747E-01 -0.791819E+00 + Van der Waals : -0.855071E-05 0.354557E-04 0.433054E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.371090E-02 -0.150179E-02 0.260412E-02 + atom # 66 + Hellmann-Feynman : 0.439654E-01 -0.493463E-01 -0.473117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297893E-05 0.879140E-06 -0.157584E-03 + Hartree pot. SCF incomplete : -0.365793E-06 -0.714032E-06 -0.291737E-06 + Pulay + GGA : -0.442409E-01 0.481811E-01 0.468273E+00 + Van der Waals : 0.537593E-05 0.860549E-04 0.136318E-03 + ---------------------------------------------------------------- + Total forces( 66) : -0.273458E-03 -0.107891E-02 -0.486565E-02 + atom # 67 + Hellmann-Feynman : 0.354575E-01 -0.179333E+00 0.111507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185392E-04 -0.250023E-04 -0.141975E-03 + Hartree pot. SCF incomplete : 0.243610E-06 -0.369827E-06 0.875697E-06 + Pulay + GGA : -0.350660E-01 0.178175E+00 -0.113773E+00 + Van der Waals : -0.709127E-05 0.121344E-03 0.106287E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.403224E-03 -0.106140E-02 -0.230159E-02 + atom # 68 + Hellmann-Feynman : -0.164384E+00 0.292371E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115122E-02 0.427716E-02 0.359451E-02 + Hartree pot. SCF incomplete : -0.675261E-06 0.651650E-06 -0.587984E-06 + Pulay + GGA : 0.186390E+00 -0.322421E+00 0.147950E+02 + Van der Waals : -0.536210E-02 0.640146E-02 -0.828797E-01 + ---------------------------------------------------------------- + Total forces( 68) : 0.154917E-01 -0.193710E-01 -0.230013E-01 + atom # 69 + Hellmann-Feynman : -0.934762E-01 0.120817E+00 0.322584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230106E-04 -0.687365E-04 0.171405E-02 + Hartree pot. SCF incomplete : 0.339062E-06 0.181175E-06 0.971306E-06 + Pulay + GGA : 0.912359E-01 -0.119397E+00 -0.319094E+00 + Van der Waals : 0.872017E-04 0.152520E-03 0.290576E-02 + ---------------------------------------------------------------- + Total forces( 69) : -0.212977E-02 0.150380E-02 0.811077E-02 + atom # 70 + Hellmann-Feynman : -0.471187E-01 0.446180E-01 -0.214460E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257223E-03 0.745740E-03 -0.673351E-02 + Hartree pot. SCF incomplete : -0.602168E-06 0.238569E-05 0.103993E-05 + Pulay + GGA : 0.521326E-01 -0.500251E-01 0.218465E+01 + Van der Waals : -0.441877E-04 0.273644E-03 -0.581548E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.522636E-02 -0.438538E-02 -0.248385E-01 + atom # 71 + Hellmann-Feynman : 0.121946E+00 -0.702300E-01 0.198100E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195746E-04 -0.302820E-04 0.468857E-02 + Hartree pot. SCF incomplete : 0.405931E-06 -0.216979E-06 -0.119683E-05 + Pulay + GGA : -0.119121E+00 0.685953E-01 -0.199046E+01 + Van der Waals : 0.247880E-04 -0.150738E-04 0.584781E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.286932E-02 -0.168029E-02 0.537124E-01 + atom # 72 + Hellmann-Feynman : 0.464645E-01 -0.266808E-01 0.145064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466952E-03 0.228600E-03 -0.951176E-03 + Hartree pot. SCF incomplete : 0.651042E-06 -0.378256E-06 -0.163838E-05 + Pulay + GGA : -0.435632E-01 0.250031E-01 -0.145647E+02 + Van der Waals : 0.933316E-05 -0.543873E-05 0.885315E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.244432E-02 -0.145489E-02 0.292750E-01 + atom # 73 + Hellmann-Feynman : 0.133558E+00 -0.771421E-01 0.129552E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720694E-05 -0.381988E-05 -0.129006E-04 + Hartree pot. SCF incomplete : 0.951913E-07 -0.166470E-06 0.111470E-05 + Pulay + GGA : -0.132627E+00 0.765973E-01 -0.110423E-01 + Van der Waals : -0.698947E-04 0.409326E-04 0.749084E-04 + ---------------------------------------------------------------- + Total forces( 73) : 0.868654E-03 -0.507943E-03 0.197597E-02 + atom # 74 + Hellmann-Feynman : 0.458522E-01 -0.463528E-01 -0.184197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103275E-04 -0.210891E-04 -0.145310E-02 + Hartree pot. SCF incomplete : 0.358507E-06 -0.351550E-06 -0.784693E-06 + Pulay + GGA : -0.428936E-01 0.440090E-01 0.154140E+00 + Van der Waals : 0.223424E-05 -0.400141E-05 -0.343924E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.297151E-02 -0.236924E-02 -0.349500E-01 + atom # 75 + Hellmann-Feynman : -0.133088E-01 0.766974E-02 -0.686044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181601E-04 -0.103173E-04 -0.235244E-03 + Hartree pot. SCF incomplete : 0.282257E-06 -0.237935E-06 0.679422E-06 + Pulay + GGA : 0.135639E-01 -0.784669E-02 0.664643E+00 + Van der Waals : 0.153756E-04 -0.909837E-05 -0.313052E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.288905E-03 -0.196608E-03 -0.219493E-01 + atom # 76 + Hellmann-Feynman : 0.318344E-01 -0.184217E-01 0.544657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281917E-06 0.318095E-06 0.754915E-04 + Hartree pot. SCF incomplete : -0.902046E-07 -0.575164E-06 -0.260037E-06 + Pulay + GGA : -0.318156E-01 0.184118E-01 -0.544722E+00 + Van der Waals : -0.304522E-04 0.185666E-04 -0.362846E-03 + ---------------------------------------------------------------- + Total forces( 76) : -0.120249E-04 0.846367E-05 -0.352321E-03 + atom # 77 + Hellmann-Feynman : -0.130683E-01 -0.919470E-02 0.456462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937282E-06 0.115898E-04 0.139631E-03 + Hartree pot. SCF incomplete : -0.538750E-06 -0.668904E-06 0.683097E-06 + Pulay + GGA : 0.133950E-01 0.925168E-02 -0.451058E+00 + Van der Waals : -0.132194E-04 0.581716E-05 -0.152355E-03 + ---------------------------------------------------------------- + Total forces( 77) : 0.312015E-03 0.737169E-04 0.539217E-02 + atom # 78 + Hellmann-Feynman : -0.522464E-01 0.301770E-01 -0.514372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498532E-05 0.273102E-05 -0.861445E-04 + Hartree pot. SCF incomplete : -0.955577E-07 -0.195804E-06 0.163033E-06 + Pulay + GGA : 0.521530E-01 -0.301232E-01 0.513403E+00 + Van der Waals : -0.223476E-05 0.157172E-05 0.343689E-03 + ---------------------------------------------------------------- + Total forces( 78) : -0.100730E-03 0.579122E-04 -0.710850E-03 + atom # 79 + Hellmann-Feynman : 0.162195E+00 -0.936150E-01 0.645024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275552E-04 -0.140933E-04 0.202031E-03 + Hartree pot. SCF incomplete : 0.805513E-07 -0.739016E-06 0.233822E-05 + Pulay + GGA : -0.160039E+00 0.923988E-01 -0.642657E+00 + Van der Waals : -0.933942E-04 0.600662E-04 0.387725E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.208987E-02 -0.117094E-02 0.295927E-02 + atom # 80 + Hellmann-Feynman : -0.144477E-01 0.692922E-01 -0.509796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149335E-05 0.235506E-04 -0.181436E-03 + Hartree pot. SCF incomplete : -0.329909E-06 -0.101436E-05 -0.213828E-06 + Pulay + GGA : 0.146094E-01 -0.686226E-01 0.504479E+00 + Van der Waals : -0.637377E-05 -0.415673E-04 0.191781E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.156528E-03 0.650569E-03 -0.530728E-02 + atom # 81 + Hellmann-Feynman : -0.912493E-01 0.527007E-01 0.373254E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663149E-05 0.343152E-05 -0.177870E-03 + Hartree pot. SCF incomplete : 0.314002E-06 -0.794319E-06 0.444579E-06 + Pulay + GGA : 0.909956E-01 -0.525429E-01 -0.390225E-01 + Van der Waals : 0.664258E-04 -0.363215E-04 0.142407E-03 + ---------------------------------------------------------------- + Total forces( 81) : -0.193585E-03 0.124111E-03 -0.173213E-02 + atom # 82 + Hellmann-Feynman : -0.373598E+01 0.215600E+01 -0.630366E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233192E-01 -0.134275E-01 0.278149E-01 + Hartree pot. SCF incomplete : -0.339544E-06 0.816404E-07 -0.873722E-06 + Pulay + GGA : 0.393146E+01 -0.226889E+01 0.595420E+01 + Van der Waals : -0.204430E-02 0.118466E-02 -0.810629E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.216755E+00 -0.125130E+00 -0.402718E+00 + atom # 83 + Hellmann-Feynman : 0.249397E+00 -0.223921E+00 0.229083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317857E-03 0.106156E-03 0.196097E-02 + Hartree pot. SCF incomplete : 0.805187E-07 -0.810492E-06 0.903605E-06 + Pulay + GGA : -0.239432E+00 0.214392E+00 -0.256319E+00 + Van der Waals : -0.142450E-05 0.255387E-03 0.262102E-02 + ---------------------------------------------------------------- + Total forces( 83) : 0.102813E-01 -0.916807E-02 -0.226540E-01 + atom # 84 + Hellmann-Feynman : -0.618746E+00 0.357077E+00 -0.132758E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164614E-02 -0.939467E-03 -0.330353E-02 + Hartree pot. SCF incomplete : -0.241065E-06 0.855866E-06 -0.572214E-06 + Pulay + GGA : 0.640252E+00 -0.369478E+00 0.131560E+01 + Van der Waals : -0.220174E-02 0.132775E-02 -0.535958E-01 + ---------------------------------------------------------------- + Total forces( 84) : 0.209506E-01 -0.120113E-01 -0.688845E-01 + atom # 85 + Hellmann-Feynman : 0.120163E+00 0.695216E-01 0.192365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230668E-03 -0.151948E-03 0.490780E-02 + Hartree pot. SCF incomplete : 0.525956E-06 0.487080E-06 -0.146949E-05 + Pulay + GGA : -0.114587E+00 -0.663062E-01 -0.193511E+01 + Van der Waals : 0.301155E-04 -0.285882E-04 0.585095E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.537583E-02 0.303536E-02 0.519532E-01 + atom # 86 + Hellmann-Feynman : 0.133254E+00 -0.202547E-01 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500120E-03 -0.139294E-03 -0.140247E-02 + Hartree pot. SCF incomplete : 0.765963E-06 0.203776E-06 -0.161655E-05 + Pulay + GGA : -0.127829E+00 0.198287E-01 -0.145184E+02 + Van der Waals : 0.148003E-04 0.280815E-04 0.885080E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.494042E-02 -0.537037E-03 0.263521E-01 + atom # 87 + Hellmann-Feynman : -0.493991E-01 -0.285220E-01 0.326088E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170953E-04 0.102064E-04 0.272395E-04 + Hartree pot. SCF incomplete : -0.226955E-06 0.181851E-06 0.159932E-05 + Pulay + GGA : 0.497087E-01 0.286935E-01 -0.577888E-03 + Van der Waals : 0.179166E-04 0.108583E-04 -0.338727E-04 + ---------------------------------------------------------------- + Total forces( 87) : 0.344449E-03 0.192711E-03 0.267795E-02 + atom # 88 + Hellmann-Feynman : 0.630779E-01 -0.165152E-01 -0.184232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232853E-04 0.141605E-05 -0.145320E-02 + Hartree pot. SCF incomplete : 0.334178E-06 -0.242630E-06 -0.846962E-06 + Pulay + GGA : -0.596053E-01 0.150624E-01 0.154174E+00 + Van der Waals : 0.414761E-05 -0.392411E-06 -0.343856E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.350035E-02 -0.145206E-02 -0.349504E-01 + atom # 89 + Hellmann-Feynman : 0.547627E-01 -0.323788E-01 -0.686172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233456E-04 0.174554E-04 -0.235758E-03 + Hartree pot. SCF incomplete : 0.209619E-06 0.168671E-06 0.370362E-06 + Pulay + GGA : -0.533340E-01 0.314395E-01 0.665837E+00 + Van der Waals : -0.149432E-04 0.285688E-05 -0.310648E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.143728E-02 -0.918802E-03 -0.208805E-01 + atom # 90 + Hellmann-Feynman : -0.124920E+00 -0.721456E-01 0.523980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109856E-04 0.634299E-05 0.785626E-04 + Hartree pot. SCF incomplete : -0.224643E-06 0.416572E-06 -0.157189E-06 + Pulay + GGA : 0.123815E+00 0.715078E-01 -0.522928E+00 + Van der Waals : 0.616070E-04 0.372814E-04 -0.423579E-03 + ---------------------------------------------------------------- + Total forces( 90) : -0.103317E-02 -0.593786E-03 0.707010E-03 + atom # 91 + Hellmann-Feynman : 0.144812E-02 0.159185E-01 0.456448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102133E-04 -0.484483E-05 0.139389E-03 + Hartree pot. SCF incomplete : 0.355224E-07 -0.184013E-06 0.682986E-06 + Pulay + GGA : -0.133389E-02 -0.162278E-01 -0.451045E+00 + Van der Waals : -0.132210E-04 0.920266E-05 -0.151512E-03 + ---------------------------------------------------------------- + Total forces( 91) : 0.908350E-04 -0.305111E-03 0.539157E-02 + atom # 92 + Hellmann-Feynman : -0.232048E-01 -0.884697E-01 -0.486092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102533E-04 0.190212E-04 -0.784192E-04 + Hartree pot. SCF incomplete : -0.254803E-06 0.497189E-06 -0.130438E-06 + Pulay + GGA : 0.227170E-01 0.877176E-01 0.485071E+00 + Van der Waals : 0.334686E-06 0.344721E-04 0.334457E-03 + ---------------------------------------------------------------- + Total forces( 92) : -0.497939E-03 -0.698058E-03 -0.764925E-03 + atom # 93 + Hellmann-Feynman : 0.146232E-01 0.842114E-02 0.827298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841251E-05 0.425513E-05 0.165770E-03 + Hartree pot. SCF incomplete : 0.372677E-06 0.455239E-07 0.249587E-05 + Pulay + GGA : -0.128919E-01 -0.739586E-02 -0.823424E+00 + Van der Waals : -0.103916E-03 -0.620322E-04 0.370120E-03 + ---------------------------------------------------------------- + Total forces( 93) : 0.163611E-02 0.967551E-03 0.441206E-02 + atom # 94 + Hellmann-Feynman : -0.672222E-01 -0.221383E-01 -0.509804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196649E-04 -0.135090E-04 -0.181743E-03 + Hartree pot. SCF incomplete : 0.226521E-06 -0.163686E-06 -0.454850E-07 + Pulay + GGA : 0.667243E-01 0.216667E-01 0.504486E+00 + Van der Waals : 0.344923E-04 0.269873E-04 0.191941E-03 + ---------------------------------------------------------------- + Total forces( 94) : -0.482803E-03 -0.458269E-03 -0.530747E-02 + atom # 95 + Hellmann-Feynman : 0.691180E-03 -0.387001E-01 0.132248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154985E-04 0.234811E-04 -0.179754E-03 + Hartree pot. SCF incomplete : 0.296130E-06 0.752569E-06 0.790889E-06 + Pulay + GGA : -0.476017E-03 0.383285E-01 -0.132718E+00 + Van der Waals : -0.857763E-05 -0.298899E-04 0.140181E-03 + ---------------------------------------------------------------- + Total forces( 95) : 0.222380E-03 -0.377233E-03 -0.507829E-03 + atom # 96 + Hellmann-Feynman : -0.986577E+00 -0.569162E+00 -0.136585E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359294E-02 -0.204445E-02 0.274724E-02 + Hartree pot. SCF incomplete : -0.876482E-06 -0.571754E-06 -0.115698E-05 + Pulay + GGA : 0.961358E+00 0.554520E+00 0.137618E+02 + Van der Waals : -0.932263E-02 -0.527782E-02 -0.792650E-01 + ---------------------------------------------------------------- + Total forces( 96) : -0.381360E-01 -0.219649E-01 0.267837E-01 + atom # 97 + Hellmann-Feynman : 0.318699E+00 -0.104028E+00 0.229229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765300E-04 -0.325510E-03 0.194985E-02 + Hartree pot. SCF incomplete : 0.445939E-06 0.266668E-06 0.120647E-05 + Pulay + GGA : -0.305437E+00 0.100229E+00 -0.256434E+00 + Van der Waals : -0.234409E-03 -0.915349E-04 0.266534E-02 + ---------------------------------------------------------------- + Total forces( 97) : 0.131045E-01 -0.421599E-02 -0.225894E-01 + atom # 98 + Hellmann-Feynman : -0.212036E+00 -0.330940E-01 -0.198198E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150468E-02 -0.189879E-02 -0.730271E-02 + Hartree pot. SCF incomplete : 0.128538E-07 0.542963E-06 -0.772459E-06 + Pulay + GGA : 0.204918E+00 0.359762E-01 0.203676E+01 + Van der Waals : -0.170962E-02 -0.659373E-03 -0.563704E-01 + ---------------------------------------------------------------- + Total forces( 98) : -0.103319E-01 0.324596E-03 -0.889333E-02 + atom # 99 + Hellmann-Feynman : 0.876164E-01 0.692007E-01 0.200287E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209543E-03 -0.200227E-03 0.490325E-02 + Hartree pot. SCF incomplete : 0.112136E-06 0.508759E-06 -0.178165E-05 + Pulay + GGA : -0.843175E-01 -0.657100E-01 -0.201224E+01 + Van der Waals : 0.351397E-04 -0.314785E-04 0.585257E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.312460E-02 0.325948E-02 0.540608E-01 + atom # 100 + Hellmann-Feynman : 0.490163E-01 0.125697E+00 0.144576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.335241E-03 -0.424381E-03 -0.140239E-02 + Hartree pot. SCF incomplete : 0.420057E-06 0.578451E-06 -0.146018E-05 + Pulay + GGA : -0.466721E-01 -0.120784E+00 -0.145184E+02 + Van der Waals : -0.645062E-05 0.636162E-04 0.885076E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.200298E-02 0.455279E-02 0.263502E-01 + atom # 101 + Hellmann-Feynman : 0.924542E-01 -0.531942E-01 -0.280083E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144218E-04 0.203743E-04 0.301751E-04 + Hartree pot. SCF incomplete : 0.502343E-06 -0.207860E-05 -0.314930E-06 + Pulay + GGA : -0.923502E-01 0.531148E-01 0.306496E-01 + Van der Waals : -0.386186E-04 0.234415E-04 0.309464E-05 + ---------------------------------------------------------------- + Total forces( 101) : 0.514187E-04 -0.377024E-04 0.267420E-02 + atom # 102 + Hellmann-Feynman : 0.172225E-01 0.628694E-01 -0.184224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129746E-04 0.193281E-04 -0.145317E-02 + Hartree pot. SCF incomplete : 0.632533E-07 0.700760E-06 -0.948000E-06 + Pulay + GGA : -0.167084E-01 -0.592000E-01 0.154167E+00 + Van der Waals : 0.238580E-05 0.346879E-05 -0.343841E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.529502E-03 0.369290E-02 -0.349496E-01 + atom # 103 + Hellmann-Feynman : -0.623706E-03 0.635929E-01 -0.686180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265277E-04 0.118266E-04 -0.235836E-03 + Hartree pot. SCF incomplete : -0.177596E-08 0.370533E-06 0.177075E-06 + Pulay + GGA : 0.550263E-03 -0.619304E-01 0.665845E+00 + Van der Waals : -0.518676E-05 -0.140586E-04 -0.310016E-03 + ---------------------------------------------------------------- + Total forces( 103) : -0.521040E-04 0.166065E-02 -0.208807E-01 + atom # 104 + Hellmann-Feynman : 0.612151E-01 -0.896079E-01 0.508722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.862471E-05 0.562247E-05 0.766059E-04 + Hartree pot. SCF incomplete : 0.942306E-07 -0.124473E-05 -0.120200E-05 + Pulay + GGA : -0.611025E-01 0.892789E-01 -0.507482E+00 + Van der Waals : -0.384918E-04 0.563026E-04 -0.373845E-03 + ---------------------------------------------------------------- + Total forces( 104) : 0.655526E-04 -0.268281E-03 0.941836E-03 + atom # 105 + Hellmann-Feynman : 0.145202E-01 -0.671379E-02 0.456455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935863E-05 -0.645164E-05 0.139424E-03 + Hartree pot. SCF incomplete : -0.701315E-07 0.125294E-05 0.390113E-06 + Pulay + GGA : -0.147317E-01 0.696770E-02 -0.451049E+00 + Van der Waals : 0.154901E-05 -0.151634E-04 -0.151140E-03 + ---------------------------------------------------------------- + Total forces( 105) : -0.219348E-03 0.233547E-03 0.539386E-02 + atom # 106 + Hellmann-Feynman : -0.882348E-01 0.241431E-01 -0.486066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113946E-04 -0.188367E-04 -0.783894E-04 + Hartree pot. SCF incomplete : -0.105543E-06 -0.517142E-06 -0.272697E-06 + Pulay + GGA : 0.873396E-01 -0.241893E-01 0.485046E+00 + Van der Waals : 0.295592E-04 -0.160692E-04 0.335387E-03 + ---------------------------------------------------------------- + Total forces( 106) : -0.854388E-03 -0.816349E-04 -0.763461E-03 + atom # 107 + Hellmann-Feynman : -0.780613E-01 0.514701E-01 0.793847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773105E-06 0.305422E-04 0.216321E-03 + Hartree pot. SCF incomplete : -0.733905E-06 0.275844E-06 0.209363E-05 + Pulay + GGA : 0.775555E-01 -0.474717E-01 -0.791887E+00 + Van der Waals : -0.200751E-04 -0.284981E-04 0.437129E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.525834E-03 0.400066E-02 0.261513E-02 + atom # 108 + Hellmann-Feynman : -0.527762E-01 -0.471264E-01 -0.509797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213376E-04 -0.108476E-04 -0.181601E-03 + Hartree pot. SCF incomplete : -0.114339E-06 0.139239E-05 -0.375992E-06 + Pulay + GGA : 0.521180E-01 0.469332E-01 0.504480E+00 + Van der Waals : 0.418057E-04 0.167393E-04 0.189891E-03 + ---------------------------------------------------------------- + Total forces( 108) : -0.637829E-03 -0.185930E-03 -0.530904E-02 + atom # 109 + Hellmann-Feynman : -0.331730E-01 0.199513E-01 0.132249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289774E-04 0.581590E-06 -0.179790E-03 + Hartree pot. SCF incomplete : 0.604399E-07 -0.285223E-06 0.110614E-06 + Pulay + GGA : 0.329499E-01 -0.195628E-01 -0.132716E+00 + Van der Waals : -0.277106E-04 0.784894E-05 0.140097E-03 + ---------------------------------------------------------------- + Total forces( 109) : -0.221695E-03 0.396629E-03 -0.506133E-03 + atom # 110 + Hellmann-Feynman : -0.171150E+00 -0.289469E+00 -0.147387E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306589E-02 -0.314980E-02 0.361945E-02 + Hartree pot. SCF incomplete : -0.948934E-07 -0.999906E-06 -0.109907E-05 + Pulay + GGA : 0.186157E+00 0.323797E+00 0.147948E+02 + Van der Waals : -0.288926E-02 -0.804438E-02 -0.827395E-01 + ---------------------------------------------------------------- + Total forces( 110) : 0.905165E-02 0.231326E-01 -0.229979E-01 + atom # 111 + Hellmann-Feynman : 0.692916E-01 0.327707E+00 0.229328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241889E-03 0.227274E-03 0.195456E-02 + Hartree pot. SCF incomplete : 0.193309E-06 0.883670E-06 0.113203E-05 + Pulay + GGA : -0.659933E-01 -0.314271E+00 -0.256518E+00 + Van der Waals : -0.193208E-03 -0.168086E-03 0.264069E-02 + ---------------------------------------------------------------- + Total forces( 111) : 0.286341E-02 0.134969E-01 -0.225933E-01 + atom # 112 + Hellmann-Feynman : -0.134765E+00 -0.167193E+00 -0.198184E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240541E-02 -0.353645E-03 -0.733124E-02 + Hartree pot. SCF incomplete : -0.223962E-06 -0.579591E-06 -0.429869E-06 + Pulay + GGA : 0.133695E+00 0.159623E+00 0.203660E+01 + Van der Waals : -0.143105E-02 -0.109045E-02 -0.563389E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.490742E-02 -0.901422E-02 -0.891044E-02 + atom # 113 + Hellmann-Feynman : -0.937862E-05 0.171947E+00 0.186547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145720E-07 -0.327706E-03 0.535515E-02 + Hartree pot. SCF incomplete : -0.981834E-07 0.314423E-06 -0.192616E-05 + Pulay + GGA : 0.875330E-05 -0.165564E+00 -0.187684E+01 + Van der Waals : 0.388333E-04 -0.503343E-04 0.585765E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.381244E-04 0.600543E-02 0.525613E-01 + atom # 114 + Hellmann-Feynman : 0.618739E-01 0.144557E+00 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254459E-04 -0.604725E-03 -0.171167E-02 + Hartree pot. SCF incomplete : 0.128678E-06 0.789189E-06 -0.168716E-05 + Pulay + GGA : -0.592273E-01 -0.139518E+00 -0.145004E+02 + Van der Waals : -0.354896E-04 0.804290E-04 0.884811E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.258580E-02 0.451553E-02 0.233497E-01 + atom # 115 + Hellmann-Feynman : 0.401243E-05 0.540464E-01 -0.589880E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352257E-08 -0.116824E-04 0.354413E-04 + Hartree pot. SCF incomplete : -0.262540E-06 0.631000E-06 0.144977E-05 + Pulay + GGA : -0.337311E-05 -0.535039E-01 0.611765E-01 + Van der Waals : -0.720494E-07 -0.499653E-04 0.182141E-04 + ---------------------------------------------------------------- + Total forces( 115) : 0.301206E-06 0.481466E-03 0.224357E-02 + atom # 116 + Hellmann-Feynman : -0.879439E-05 0.856711E-01 -0.243135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152469E-08 0.890124E-05 -0.145327E-02 + Hartree pot. SCF incomplete : 0.176704E-06 0.496492E-06 -0.971813E-06 + Pulay + GGA : 0.811899E-05 -0.831904E-01 0.211771E+00 + Van der Waals : -0.208926E-06 0.104664E-04 -0.343709E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.706097E-06 0.250057E-02 -0.362551E-01 + atom # 117 + Hellmann-Feynman : 0.621652E-02 0.701381E-01 -0.724689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594246E-05 -0.821665E-05 -0.218966E-03 + Hartree pot. SCF incomplete : -0.269840E-07 0.512661E-06 0.113447E-05 + Pulay + GGA : -0.795240E-02 -0.690180E-01 0.702418E+00 + Van der Waals : 0.543602E-05 -0.846814E-05 -0.301445E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.172453E-02 0.110387E-02 -0.227910E-01 + atom # 118 + Hellmann-Feynman : -0.241297E-05 0.962267E-01 0.576179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.768096E-09 -0.118693E-04 0.552824E-04 + Hartree pot. SCF incomplete : -0.354077E-06 0.730719E-06 0.164165E-05 + Pulay + GGA : 0.299019E-05 -0.963748E-01 -0.574194E+00 + Van der Waals : -0.103525E-06 -0.225859E-04 -0.359896E-03 + ---------------------------------------------------------------- + Total forces( 118) : 0.118850E-06 -0.181882E-03 0.168225E-02 + atom # 119 + Hellmann-Feynman : 0.119615E-05 -0.285279E-01 0.434975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136048E-08 -0.108241E-04 0.142564E-03 + Hartree pot. SCF incomplete : -0.463318E-07 0.407272E-06 0.482345E-06 + Pulay + GGA : -0.742060E-06 0.287502E-01 -0.429092E+00 + Van der Waals : -0.105557E-06 0.225557E-04 -0.182769E-03 + ---------------------------------------------------------------- + Total forces( 119) : 0.300842E-06 0.234468E-03 0.584341E-02 + atom # 120 + Hellmann-Feynman : 0.468893E-01 0.734553E-01 -0.464386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438499E-05 -0.714743E-05 -0.758574E-04 + Hartree pot. SCF incomplete : -0.557482E-06 -0.109389E-06 0.163009E-05 + Pulay + GGA : -0.466474E-01 -0.732958E-01 0.463708E+00 + Van der Waals : -0.220825E-04 -0.519554E-04 0.357703E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.214848E-03 0.100365E-03 -0.394181E-03 + atom # 121 + Hellmann-Feynman : 0.522206E-05 -0.535218E-01 0.712220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232424E-09 -0.204943E-04 0.212719E-03 + Hartree pot. SCF incomplete : -0.339222E-06 -0.324348E-06 0.139108E-05 + Pulay + GGA : -0.501060E-05 0.545026E-01 -0.707111E+00 + Van der Waals : 0.455428E-06 0.418672E-04 0.500584E-03 + ---------------------------------------------------------------- + Total forces( 121) : 0.327437E-06 0.100180E-02 0.582412E-02 + atom # 122 + Hellmann-Feynman : 0.176767E-05 0.282910E-01 -0.487985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.733619E-09 0.175446E-05 -0.186907E-03 + Hartree pot. SCF incomplete : -0.270991E-06 0.922791E-06 -0.449089E-06 + Pulay + GGA : -0.213448E-05 -0.284495E-01 0.482748E+00 + Van der Waals : 0.142404E-06 -0.151576E-04 0.156771E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.494662E-06 -0.171016E-03 -0.526691E-02 + atom # 123 + Hellmann-Feynman : 0.137585E+00 0.120362E+00 0.111528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122479E-04 0.279082E-04 -0.142176E-03 + Hartree pot. SCF incomplete : -0.136467E-06 0.118106E-06 0.178928E-05 + Pulay + GGA : -0.136768E+00 -0.119430E+00 -0.113794E+00 + Van der Waals : -0.963423E-04 -0.671816E-04 0.105880E-03 + ---------------------------------------------------------------- + Total forces( 123) : 0.731935E-03 0.892936E-03 -0.229982E-02 + atom # 124 + Hellmann-Feynman : -0.158190E-04 0.254012E-01 -0.141407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.368595E-06 -0.337359E-03 0.568396E-02 + Hartree pot. SCF incomplete : 0.292290E-06 0.613981E-06 -0.104436E-05 + Pulay + GGA : 0.590697E-05 -0.183715E-01 0.142055E+02 + Van der Waals : 0.373473E-04 -0.113784E-03 -0.883090E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.273590E-04 0.657915E-02 -0.177977E-01 + atom # 125 + Hellmann-Feynman : -0.174248E-05 0.375843E-02 0.402518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.528228E-07 -0.844681E-04 0.193287E-02 + Hartree pot. SCF incomplete : 0.773590E-07 0.769233E-07 0.123834E-05 + Pulay + GGA : -0.198617E-05 0.382129E-02 -0.411535E+00 + Van der Waals : 0.940860E-06 -0.118651E-04 0.273738E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.276325E-05 0.748346E-02 -0.434593E-02 + atom # 126 + Hellmann-Feynman : -0.151941E-01 -0.634219E-01 -0.214458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758615E-03 -0.119453E-03 -0.672742E-02 + Hartree pot. SCF incomplete : -0.173625E-05 -0.139908E-05 0.126615E-05 + Pulay + GGA : 0.173800E-01 0.704547E-01 0.218460E+01 + Van der Waals : -0.220309E-03 -0.987137E-04 -0.581441E-01 + ---------------------------------------------------------------- + Total forces( 126) : 0.120525E-02 0.681317E-02 -0.248508E-01 + atom # 127 + Hellmann-Feynman : -0.437748E-01 -0.251270E-01 0.193746E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224210E-04 -0.318076E-04 0.545783E-02 + Hartree pot. SCF incomplete : -0.193369E-06 0.656110E-07 -0.200179E-05 + Pulay + GGA : 0.430864E-01 0.247258E-01 -0.194454E+01 + Van der Waals : 0.187848E-04 -0.341113E-04 0.586235E-01 + ---------------------------------------------------------------- + Total forces( 127) : -0.692202E-03 -0.467051E-03 0.569946E-01 + atom # 128 + Hellmann-Feynman : -0.578147E-05 0.217934E+00 0.141615E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273938E-07 -0.145125E-03 -0.316916E-02 + Hartree pot. SCF incomplete : -0.109026E-06 0.557016E-06 -0.155690E-05 + Pulay + GGA : 0.571666E-05 -0.211354E+00 -0.142320E+02 + Van der Waals : -0.405651E-04 0.474031E-04 0.884308E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.407115E-04 0.648302E-02 0.147203E-01 + atom # 129 + Hellmann-Feynman : -0.187798E+00 -0.108420E+00 -0.629429E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278695E-05 -0.126277E-05 0.160550E-04 + Hartree pot. SCF incomplete : -0.119620E-05 -0.288769E-06 0.977323E-06 + Pulay + GGA : 0.186678E+00 0.107766E+00 0.662272E-01 + Van der Waals : 0.105978E-03 0.616079E-04 0.416279E-04 + ---------------------------------------------------------------- + Total forces( 129) : -0.101834E-02 -0.593768E-03 0.334296E-02 + atom # 130 + Hellmann-Feynman : 0.502620E-01 0.276959E-01 -0.138332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457858E-05 -0.491814E-05 -0.145857E-02 + Hartree pot. SCF incomplete : 0.840729E-07 -0.276827E-07 -0.888317E-06 + Pulay + GGA : -0.478095E-01 -0.268508E-01 0.112538E+00 + Van der Waals : -0.285005E-06 0.435412E-06 -0.345100E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.245682E-02 0.840670E-03 -0.307051E-01 + atom # 131 + Hellmann-Feynman : 0.792477E-06 -0.765354E-01 -0.770389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104070E-08 0.314259E-04 -0.213066E-03 + Hartree pot. SCF incomplete : 0.117777E-07 -0.552247E-06 -0.280171E-06 + Pulay + GGA : -0.488990E-06 0.749798E-01 0.748368E+00 + Van der Waals : -0.110992E-06 -0.106511E-04 -0.310617E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.203231E-06 -0.153533E-02 -0.225441E-01 + atom # 132 + Hellmann-Feynman : -0.844654E-01 -0.487428E-01 0.538671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117778E-04 0.692621E-05 0.704625E-04 + Hartree pot. SCF incomplete : -0.464591E-06 -0.658068E-06 0.305328E-06 + Pulay + GGA : 0.837378E-01 0.483248E-01 -0.538969E+00 + Van der Waals : 0.485966E-04 0.285520E-04 -0.369589E-03 + ---------------------------------------------------------------- + Total forces( 132) : -0.667751E-03 -0.383233E-03 -0.596049E-03 + atom # 133 + Hellmann-Feynman : 0.151423E-01 0.149729E-01 0.444059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121657E-04 0.705055E-05 0.153824E-03 + Hartree pot. SCF incomplete : -0.370919E-05 0.690846E-07 0.980484E-06 + Pulay + GGA : -0.147375E-01 -0.148017E-01 -0.438569E+00 + Van der Waals : -0.236261E-04 -0.333034E-04 -0.181811E-03 + ---------------------------------------------------------------- + Total forces( 133) : 0.389611E-03 0.145002E-03 0.546315E-02 + atom # 134 + Hellmann-Feynman : 0.255207E-05 -0.157633E+00 -0.451808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314512E-08 0.208678E-04 -0.736617E-04 + Hartree pot. SCF incomplete : -0.175710E-06 -0.548926E-06 -0.134926E-05 + Pulay + GGA : -0.191568E-05 0.156096E+00 0.452162E+00 + Van der Waals : 0.231558E-06 0.909028E-04 0.323294E-03 + ---------------------------------------------------------------- + Total forces( 134) : 0.689089E-06 -0.142632E-02 0.602616E-03 + atom # 135 + Hellmann-Feynman : -0.209574E-01 -0.120773E-01 0.685449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.925421E-05 -0.474179E-05 0.232920E-03 + Hartree pot. SCF incomplete : 0.163110E-05 0.328976E-06 -0.451374E-06 + Pulay + GGA : 0.211562E-01 0.122204E-01 -0.675308E+00 + Van der Waals : -0.166361E-04 -0.100304E-04 0.326068E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.174550E-03 0.128703E-03 0.106991E-01 + atom # 136 + Hellmann-Feynman : -0.546290E-01 0.559014E-01 -0.511486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249931E-04 -0.768911E-06 -0.177159E-03 + Hartree pot. SCF incomplete : -0.330295E-05 0.146069E-06 0.809592E-07 + Pulay + GGA : 0.542151E-01 -0.543004E-01 0.506390E+00 + Van der Waals : 0.126653E-04 -0.649493E-05 0.178094E-03 + ---------------------------------------------------------------- + Total forces( 136) : -0.379526E-03 0.159391E-02 -0.509538E-02 + atom # 137 + Hellmann-Feynman : 0.629869E-05 -0.204293E+00 0.168998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244763E-08 0.221597E-05 -0.152016E-03 + Hartree pot. SCF incomplete : 0.924152E-07 0.268711E-06 -0.251579E-06 + Pulay + GGA : -0.528942E-05 0.204337E+00 -0.167162E+00 + Van der Waals : 0.177087E-06 0.959302E-04 0.360631E-04 + ---------------------------------------------------------------- + Total forces( 137) : 0.127632E-05 0.141972E-03 0.171999E-02 + atom # 138 + Hellmann-Feynman : 0.304107E-01 0.174486E-01 -0.143264E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248920E-03 0.188623E-03 0.571780E-02 + Hartree pot. SCF incomplete : 0.213770E-06 0.755019E-07 -0.114171E-05 + Pulay + GGA : -0.312159E-01 -0.179087E-01 0.143874E+02 + Van der Waals : 0.628607E-04 0.341401E-05 -0.885128E-01 + ---------------------------------------------------------------- + Total forces( 138) : -0.493180E-03 -0.268031E-03 -0.217453E-01 + atom # 139 + Hellmann-Feynman : 0.409250E-01 -0.117356E+00 0.234584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693953E-04 -0.849821E-04 0.191936E-02 + Hartree pot. SCF incomplete : 0.336724E-06 -0.202461E-07 0.130645E-05 + Pulay + GGA : -0.408663E-01 0.117853E+00 -0.236649E+00 + Van der Waals : -0.157614E-04 0.883947E-04 0.293505E-02 + ---------------------------------------------------------------- + Total forces( 139) : 0.112646E-03 0.500141E-03 0.279100E-02 + atom # 140 + Hellmann-Feynman : 0.387746E-04 -0.913583E-01 -0.189992E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138190E-06 -0.105681E-03 -0.615219E-02 + Hartree pot. SCF incomplete : -0.188153E-05 -0.152799E-05 0.224766E-05 + Pulay + GGA : -0.250289E-04 0.914686E-01 0.194251E+01 + Van der Waals : -0.382671E-04 0.113814E-03 -0.582470E-01 + ---------------------------------------------------------------- + Total forces( 140) : -0.262648E-04 0.116848E-03 -0.218145E-01 + atom # 141 + Hellmann-Feynman : 0.148772E+00 -0.857133E-01 0.186549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267675E-03 0.135635E-03 0.535509E-02 + Hartree pot. SCF incomplete : 0.390498E-06 -0.341806E-06 -0.227945E-05 + Pulay + GGA : -0.143242E+00 0.825185E-01 -0.187685E+01 + Van der Waals : 0.150270E-04 -0.920119E-05 0.585759E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.527779E-02 -0.306866E-02 0.525627E-01 + atom # 142 + Hellmann-Feynman : 0.188624E+00 -0.108748E+00 0.141614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904440E-04 0.110920E-04 -0.316925E-02 + Hartree pot. SCF incomplete : 0.428929E-06 -0.156970E-06 -0.154003E-05 + Pulay + GGA : -0.182928E+00 0.105457E+00 -0.142319E+02 + Van der Waals : -0.179604E-04 0.100504E-04 0.884312E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.558850E-02 -0.326995E-02 0.147155E-01 + atom # 143 + Hellmann-Feynman : 0.468212E-01 -0.270337E-01 -0.589968E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104524E-04 0.649449E-05 0.354120E-04 + Hartree pot. SCF incomplete : -0.143647E-06 0.293662E-06 0.811466E-06 + Pulay + GGA : -0.463456E-01 0.267520E-01 0.611853E-01 + Van der Waals : -0.433018E-04 0.248948E-04 0.181219E-04 + ---------------------------------------------------------------- + Total forces( 143) : 0.421701E-03 -0.250005E-03 0.224291E-02 + atom # 144 + Hellmann-Feynman : 0.491088E-01 0.297163E-01 -0.138347E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189348E-05 0.632918E-05 -0.145860E-02 + Hartree pot. SCF incomplete : 0.382719E-07 -0.319208E-06 -0.963181E-06 + Pulay + GGA : -0.471137E-01 -0.280771E-01 0.112552E+00 + Van der Waals : 0.459351E-07 -0.524362E-06 -0.345205E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.199326E-02 0.164466E-02 -0.307066E-01 + atom # 145 + Hellmann-Feynman : -0.662792E-01 0.382522E-01 -0.770393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270607E-04 -0.153603E-04 -0.213029E-03 + Hartree pot. SCF incomplete : -0.157966E-07 -0.257906E-06 0.708879E-06 + Pulay + GGA : 0.649576E-01 -0.375184E-01 0.748372E+00 + Van der Waals : -0.958657E-05 0.503844E-05 -0.310510E-03 + ---------------------------------------------------------------- + Total forces( 145) : -0.130413E-02 0.723228E-03 -0.225443E-01 + atom # 146 + Hellmann-Feynman : 0.833517E-01 -0.481313E-01 0.576206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103969E-04 0.599965E-05 0.553588E-04 + Hartree pot. SCF incomplete : -0.395206E-07 0.102053E-06 -0.400565E-08 + Pulay + GGA : -0.834801E-01 0.482074E-01 -0.574221E+00 + Van der Waals : -0.187528E-04 0.106114E-04 -0.359751E-03 + ---------------------------------------------------------------- + Total forces( 146) : -0.157641E-03 0.928502E-04 0.168050E-02 + atom # 147 + Hellmann-Feynman : 0.205407E-01 0.564886E-02 0.444066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120944E-04 0.711488E-05 0.153783E-03 + Hartree pot. SCF incomplete : 0.756776E-06 -0.142923E-06 0.625530E-06 + Pulay + GGA : -0.201922E-01 -0.538686E-02 -0.438575E+00 + Van der Waals : -0.400822E-04 -0.374552E-05 -0.181876E-03 + ---------------------------------------------------------------- + Total forces( 147) : 0.321226E-03 0.265232E-03 0.546379E-02 + atom # 148 + Hellmann-Feynman : -0.136524E+00 0.788365E-01 -0.451812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182729E-04 -0.108425E-04 -0.736162E-04 + Hartree pot. SCF incomplete : 0.463252E-07 0.108107E-05 0.186841E-05 + Pulay + GGA : 0.135192E+00 -0.780685E-01 0.452163E+00 + Van der Waals : 0.783289E-04 -0.454006E-04 0.323623E-03 + ---------------------------------------------------------------- + Total forces( 148) : -0.123504E-02 0.712806E-03 0.602636E-03 + atom # 149 + Hellmann-Feynman : -0.463753E-01 0.267584E-01 0.712226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187113E-04 0.113241E-04 0.212091E-03 + Hartree pot. SCF incomplete : -0.621875E-06 0.683797E-06 0.135662E-05 + Pulay + GGA : 0.472010E-01 -0.272083E-01 -0.707118E+00 + Van der Waals : 0.368875E-04 -0.186861E-04 0.503154E-03 + ---------------------------------------------------------------- + Total forces( 149) : 0.843273E-03 -0.456530E-03 0.582401E-02 + atom # 150 + Hellmann-Feynman : 0.211094E-01 -0.752317E-01 -0.511502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120222E-04 0.215282E-04 -0.177013E-03 + Hartree pot. SCF incomplete : 0.844305E-06 -0.183685E-06 -0.348831E-06 + Pulay + GGA : -0.199312E-01 0.740715E-01 0.506403E+00 + Van der Waals : 0.389703E-05 0.140279E-04 0.176422E-03 + ---------------------------------------------------------------- + Total forces( 150) : 0.119496E-02 -0.112476E-02 -0.509975E-02 + atom # 151 + Hellmann-Feynman : -0.176904E+00 0.102177E+00 0.168977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249473E-05 -0.190463E-05 -0.152140E-03 + Hartree pot. SCF incomplete : 0.184194E-06 0.120041E-05 0.164600E-05 + Pulay + GGA : 0.176933E+00 -0.102183E+00 -0.167144E+00 + Van der Waals : 0.834748E-04 -0.478963E-04 0.360603E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.115518E-03 -0.552255E-04 0.171879E-02 + atom # 152 + Hellmann-Feynman : 0.222151E-01 -0.129263E-01 -0.141405E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337434E-03 0.240480E-03 0.568264E-02 + Hartree pot. SCF incomplete : 0.466910E-06 0.861959E-07 -0.896553E-06 + Pulay + GGA : -0.161473E-01 0.942177E-02 0.142053E+02 + Van der Waals : -0.323517E-04 0.124855E-04 -0.883303E-01 + ---------------------------------------------------------------- + Total forces( 152) : 0.569847E-02 -0.325151E-02 -0.178153E-01 + atom # 153 + Hellmann-Feynman : -0.811287E-01 0.940464E-01 0.234579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398149E-04 0.104890E-03 0.191963E-02 + Hartree pot. SCF incomplete : 0.413911E-07 -0.643018E-06 0.529597E-06 + Pulay + GGA : 0.815541E-01 -0.941813E-01 -0.236643E+00 + Van der Waals : 0.673425E-04 -0.539618E-04 0.294249E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.453003E-03 -0.846580E-04 0.279933E-02 + atom # 154 + Hellmann-Feynman : -0.789177E-01 0.454127E-01 -0.189990E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109836E-03 0.804437E-04 -0.615320E-02 + Hartree pot. SCF incomplete : -0.191229E-05 -0.105954E-05 0.148980E-05 + Pulay + GGA : 0.790297E-01 -0.454655E-01 0.194248E+01 + Van der Waals : 0.274137E-04 -0.106557E-04 -0.582497E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.277343E-04 0.159724E-04 -0.218197E-01 + atom # 155 + Hellmann-Feynman : 0.103634E+00 0.415131E-01 0.200284E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261832E-03 -0.109624E-03 0.490341E-02 + Hartree pot. SCF incomplete : 0.688239E-06 -0.255674E-06 -0.179853E-05 + Pulay + GGA : -0.989582E-01 -0.404068E-01 -0.201221E+01 + Van der Waals : 0.304799E-04 -0.229280E-04 0.585255E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.444499E-02 0.973548E-03 0.540596E-01 + atom # 156 + Hellmann-Feynman : 0.156061E+00 -0.185544E-01 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501321E-03 0.218923E-03 -0.171198E-02 + Hartree pot. SCF incomplete : 0.106928E-05 -0.440856E-06 -0.162520E-05 + Pulay + GGA : -0.150377E+00 0.183266E-01 -0.145004E+02 + Van der Waals : 0.148658E-04 -0.406749E-05 0.884824E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.519874E-02 -0.134796E-04 0.233503E-01 + atom # 157 + Hellmann-Feynman : 0.154206E-03 0.106675E+00 -0.279991E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101361E-04 -0.220750E-04 0.301717E-04 + Hartree pot. SCF incomplete : -0.178685E-06 -0.443997E-06 0.106471E-05 + Pulay + GGA : -0.168062E-03 -0.106552E+00 0.306406E-01 + Van der Waals : 0.295707E-06 -0.454979E-04 0.288564E-05 + ---------------------------------------------------------------- + Total forces( 157) : -0.360325E-05 0.548353E-04 0.267567E-02 + atom # 158 + Hellmann-Feynman : 0.741868E-01 -0.428160E-01 -0.243139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775478E-05 -0.454922E-05 -0.145321E-02 + Hartree pot. SCF incomplete : 0.360955E-06 0.255619E-07 -0.941640E-06 + Pulay + GGA : -0.720011E-01 0.415116E-01 0.211775E+00 + Van der Waals : 0.796378E-05 -0.492374E-05 -0.343838E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.220178E-02 -0.131380E-02 -0.362560E-01 + atom # 159 + Hellmann-Feynman : 0.638745E-01 -0.297219E-01 -0.724687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.428879E-05 0.969824E-05 -0.218932E-03 + Hartree pot. SCF incomplete : 0.378961E-06 -0.503484E-07 0.927813E-06 + Pulay + GGA : -0.637462E-01 0.276142E-01 0.702416E+00 + Van der Waals : -0.472414E-05 0.901345E-05 -0.301666E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.119609E-03 -0.208909E-02 -0.227905E-01 + atom # 160 + Hellmann-Feynman : -0.469950E-01 0.978224E-01 0.508724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.439747E-06 -0.101656E-04 0.768588E-04 + Hartree pot. SCF incomplete : -0.865600E-07 -0.696176E-06 0.451901E-07 + Pulay + GGA : 0.467641E-01 -0.975563E-01 -0.507485E+00 + Van der Waals : 0.286615E-04 -0.625422E-04 -0.373808E-03 + ---------------------------------------------------------------- + Total forces( 160) : -0.201906E-03 0.192728E-03 0.941397E-03 + atom # 161 + Hellmann-Feynman : -0.246948E-01 0.142560E-01 0.434980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.941014E-05 0.556799E-05 0.142672E-03 + Hartree pot. SCF incomplete : -0.256996E-06 -0.560301E-06 0.486821E-06 + Pulay + GGA : 0.248900E-01 -0.143677E-01 -0.429096E+00 + Van der Waals : 0.192067E-04 -0.115377E-04 -0.183533E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.204758E-03 -0.118274E-03 0.584388E-02 + atom # 162 + Hellmann-Feynman : 0.870505E-01 0.389475E-02 -0.464386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.821556E-05 -0.371970E-06 -0.758437E-04 + Hartree pot. SCF incomplete : -0.123893E-05 -0.103733E-05 0.135214E-05 + Pulay + GGA : -0.867904E-01 -0.376545E-02 0.463709E+00 + Van der Waals : -0.552318E-04 0.560196E-05 0.357566E-03 + ---------------------------------------------------------------- + Total forces( 162) : 0.195368E-03 0.133492E-03 -0.393166E-03 + atom # 163 + Hellmann-Feynman : 0.560058E-02 -0.933594E-01 0.793815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258381E-04 -0.142305E-04 0.215997E-03 + Hartree pot. SCF incomplete : -0.142546E-06 -0.568350E-06 0.290578E-05 + Pulay + GGA : -0.241039E-02 0.909636E-01 -0.791859E+00 + Van der Waals : -0.376859E-04 -0.456194E-05 0.439324E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.317820E-02 -0.241524E-02 0.261414E-02 + atom # 164 + Hellmann-Feynman : 0.245288E-01 -0.141452E-01 -0.487994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177083E-05 -0.131372E-05 -0.186966E-03 + Hartree pot. SCF incomplete : 0.120997E-06 -0.823479E-06 0.670122E-07 + Pulay + GGA : -0.246648E-01 0.142261E-01 0.482758E+00 + Van der Waals : -0.129483E-04 0.961765E-05 0.156765E-03 + ---------------------------------------------------------------- + Total forces( 164) : -0.147024E-03 0.883883E-04 -0.526615E-02 + atom # 165 + Hellmann-Feynman : 0.173041E+00 0.589758E-01 0.111509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306388E-04 -0.420584E-05 -0.142166E-03 + Hartree pot. SCF incomplete : -0.116494E-05 -0.158709E-05 0.139121E-05 + Pulay + GGA : -0.171833E+00 -0.587181E-01 -0.113775E+00 + Van der Waals : -0.107633E-03 -0.497775E-04 0.107034E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.113039E-02 0.202155E-03 -0.229998E-02 + atom # 166 + Hellmann-Feynman : -0.335671E+00 -0.389044E-02 -0.147389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.425617E-02 -0.105995E-02 0.356042E-02 + Hartree pot. SCF incomplete : -0.884541E-06 0.209350E-06 -0.147563E-05 + Pulay + GGA : 0.372662E+00 -0.192902E-03 0.147952E+02 + Van der Waals : -0.823721E-02 0.143469E-02 -0.828794E-01 + ---------------------------------------------------------------- + Total forces( 166) : 0.244962E-01 -0.370838E-02 -0.230111E-01 + atom # 167 + Hellmann-Feynman : 0.328067E-02 -0.194342E-02 0.402562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.747274E-04 0.452129E-04 0.192958E-02 + Hartree pot. SCF incomplete : -0.476165E-06 -0.174835E-06 0.123146E-05 + Pulay + GGA : 0.325426E-02 -0.179089E-02 -0.411590E+00 + Van der Waals : -0.110363E-04 0.151711E-04 0.276930E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.644869E-02 -0.367410E-02 -0.432801E-02 + atom # 168 + Hellmann-Feynman : -0.623000E-01 0.182686E-01 -0.214469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512568E-03 -0.553799E-03 -0.671505E-02 + Hartree pot. SCF incomplete : -0.219698E-06 0.331975E-06 -0.302517E-06 + Pulay + GGA : 0.694825E-01 -0.199063E-01 0.218474E+01 + Van der Waals : -0.265448E-03 -0.810221E-04 -0.581633E-01 + ---------------------------------------------------------------- + Total forces( 168) : 0.640423E-02 -0.227215E-02 -0.248250E-01 + atom # 169 + Hellmann-Feynman : 0.575990E-01 -0.340742E-01 0.191676E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205012E-03 -0.214137E-03 0.520909E-02 + Hartree pot. SCF incomplete : 0.501255E-06 0.233972E-06 -0.188956E-05 + Pulay + GGA : -0.548759E-01 0.339777E-01 -0.192705E+01 + Van der Waals : 0.349489E-04 -0.101433E-04 0.585683E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.255352E-02 -0.320566E-03 0.534880E-01 + atom # 170 + Hellmann-Feynman : 0.138926E+00 0.685729E-02 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.282470E-03 -0.232184E-04 -0.252196E-02 + Hartree pot. SCF incomplete : 0.448295E-06 -0.163137E-06 -0.166506E-05 + Pulay + GGA : -0.134323E+00 -0.643876E-02 -0.142752E+02 + Van der Waals : -0.120369E-04 0.125623E-04 0.884594E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.430908E-02 0.407712E-03 0.144282E-01 + atom # 171 + Hellmann-Feynman : -0.895430E-02 -0.117136E+00 -0.150802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.483180E-05 0.308730E-05 0.292886E-04 + Hartree pot. SCF incomplete : -0.115059E-05 0.915230E-06 0.593953E-07 + Pulay + GGA : 0.885081E-02 0.116866E+00 0.152049E+00 + Van der Waals : -0.640881E-05 0.485829E-04 0.813625E-04 + ---------------------------------------------------------------- + Total forces( 171) : -0.106216E-03 -0.217186E-03 0.135813E-02 + atom # 172 + Hellmann-Feynman : 0.113591E-01 -0.672769E-02 -0.235297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198479E-04 0.152181E-04 -0.143466E-02 + Hartree pot. SCF incomplete : 0.223544E-06 0.176936E-07 -0.761895E-06 + Pulay + GGA : -0.111510E-01 0.777087E-02 0.204611E+00 + Van der Waals : 0.657267E-05 -0.471183E-05 -0.344223E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.234734E-03 0.105370E-02 -0.355639E-01 + atom # 173 + Hellmann-Feynman : -0.212804E-01 -0.278729E-01 -0.679650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365569E-05 -0.849912E-05 -0.219461E-03 + Hartree pot. SCF incomplete : 0.232096E-07 0.450019E-06 0.255649E-06 + Pulay + GGA : 0.207970E-01 0.268879E-01 0.659889E+00 + Van der Waals : 0.957057E-06 -0.140520E-04 -0.335971E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.478792E-03 -0.100713E-02 -0.203164E-01 + atom # 174 + Hellmann-Feynman : -0.303580E-02 -0.735377E-01 0.423054E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.995539E-06 0.835013E-05 0.739879E-04 + Hartree pot. SCF incomplete : -0.796890E-06 0.874818E-06 -0.137761E-05 + Pulay + GGA : 0.294820E-02 0.728858E-01 -0.423214E+00 + Van der Waals : -0.666332E-05 0.228762E-04 -0.309771E-03 + ---------------------------------------------------------------- + Total forces( 174) : -0.960602E-04 -0.619780E-03 -0.396929E-03 + atom # 175 + Hellmann-Feynman : -0.170889E-01 0.181251E-02 0.431791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107743E-04 0.938969E-05 0.125391E-03 + Hartree pot. SCF incomplete : 0.141233E-05 0.184820E-06 0.899648E-06 + Pulay + GGA : 0.168496E-01 -0.109746E-02 -0.426946E+00 + Van der Waals : -0.116009E-04 -0.603712E-04 -0.129396E-03 + ---------------------------------------------------------------- + Total forces( 175) : -0.260237E-03 0.664257E-03 0.484166E-02 + atom # 176 + Hellmann-Feynman : -0.782778E-01 -0.407995E-01 -0.405072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461767E-05 -0.139413E-06 -0.733862E-04 + Hartree pot. SCF incomplete : 0.714488E-06 0.297566E-07 -0.126923E-05 + Pulay + GGA : 0.777905E-01 0.399356E-01 0.404677E+00 + Van der Waals : 0.305694E-04 0.189470E-04 0.289673E-03 + ---------------------------------------------------------------- + Total forces( 176) : -0.451441E-03 -0.845110E-03 -0.179947E-03 + atom # 177 + Hellmann-Feynman : -0.515140E-01 -0.361161E-01 0.780263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137893E-04 -0.227727E-04 0.177148E-03 + Hartree pot. SCF incomplete : 0.468598E-06 -0.262244E-06 0.207325E-05 + Pulay + GGA : 0.504439E-01 0.354525E-01 -0.770467E+00 + Van der Waals : -0.744355E-04 -0.386378E-04 0.468627E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.113022E-02 -0.725290E-03 0.104439E-01 + atom # 178 + Hellmann-Feynman : 0.647313E-01 -0.134129E-01 -0.473099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243436E-05 0.167598E-05 -0.157379E-03 + Hartree pot. SCF incomplete : 0.139145E-05 -0.126794E-06 0.193015E-08 + Pulay + GGA : -0.638581E-01 0.142358E-01 0.468254E+00 + Van der Waals : -0.709720E-04 -0.483982E-04 0.140643E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.801194E-03 0.776103E-03 -0.486125E-02 + atom # 179 + Hellmann-Feynman : -0.336656E-01 -0.409120E-01 0.211729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139397E-04 -0.295338E-04 -0.148196E-03 + Hartree pot. SCF incomplete : 0.705321E-06 0.283887E-08 -0.204903E-06 + Pulay + GGA : 0.329637E-01 0.407719E-01 -0.208308E+00 + Van der Waals : 0.246318E-04 0.278787E-04 0.334147E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.662565E-03 -0.141695E-03 0.330513E-02 + atom # 180 + Hellmann-Feynman : -0.101663E+00 -0.665323E-01 -0.142348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449151E-04 -0.212456E-02 0.928343E-02 + Hartree pot. SCF incomplete : 0.601398E-07 0.178813E-06 -0.166391E-05 + Pulay + GGA : 0.984236E-01 0.693599E-01 0.142964E+02 + Van der Waals : -0.798949E-03 -0.297535E-03 -0.877372E-01 + ---------------------------------------------------------------- + Total forces( 180) : -0.408274E-02 0.405673E-03 -0.168233E-01 + atom # 181 + Hellmann-Feynman : -0.151379E+00 0.205275E-01 0.322564E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.733143E-04 0.166555E-04 0.171314E-02 + Hartree pot. SCF incomplete : -0.436505E-06 0.316139E-06 0.855384E-06 + Pulay + GGA : 0.149057E+00 -0.192447E-01 -0.319068E+00 + Van der Waals : -0.111523E-03 -0.149029E-03 0.291834E-02 + ---------------------------------------------------------------- + Total forces( 181) : -0.236024E-02 0.115077E-02 0.812823E-02 + atom # 182 + Hellmann-Feynman : 0.149308E-01 -0.736711E-02 -0.192302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129363E-03 -0.722160E-03 -0.636688E-02 + Hartree pot. SCF incomplete : -0.176005E-06 0.770378E-06 0.169752E-06 + Pulay + GGA : -0.157384E-01 0.838240E-02 0.196885E+01 + Van der Waals : -0.121394E-03 -0.817525E-04 -0.583100E-01 + ---------------------------------------------------------------- + Total forces( 182) : -0.105847E-02 0.212147E-03 -0.188474E-01 + atom # 183 + Hellmann-Feynman : -0.838218E-03 0.671281E-01 0.191678E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271792E-03 -0.985845E-04 0.520894E-02 + Hartree pot. SCF incomplete : 0.166630E-06 0.190788E-06 -0.169289E-05 + Pulay + GGA : 0.211949E-02 -0.647257E-01 -0.192707E+01 + Van der Waals : 0.486758E-04 -0.339507E-04 0.585693E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.105832E-02 0.227006E-02 0.534887E-01 + atom # 184 + Hellmann-Feynman : 0.480576E-01 0.278597E-01 0.145225E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331327E-03 -0.231928E-03 -0.192186E-02 + Hartree pot. SCF incomplete : 0.403178E-06 0.237215E-06 -0.161856E-05 + Pulay + GGA : -0.458962E-01 -0.266102E-01 -0.145822E+02 + Van der Waals : -0.747599E-05 0.382591E-04 0.884669E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.182294E-02 0.105610E-02 0.268139E-01 + atom # 185 + Hellmann-Feynman : -0.105919E+00 0.508127E-01 -0.150820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457175E-05 0.338278E-05 0.294011E-04 + Hartree pot. SCF incomplete : -0.806249E-07 -0.148991E-05 -0.495711E-07 + Pulay + GGA : 0.105640E+00 -0.507766E-01 0.152068E+00 + Van der Waals : 0.386005E-04 -0.288370E-04 0.819801E-04 + ---------------------------------------------------------------- + Total forces( 185) : -0.236656E-03 0.918292E-05 0.135890E-02 + atom # 186 + Hellmann-Feynman : -0.304233E-02 -0.177412E-02 -0.146252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158036E-04 0.903200E-05 -0.144345E-02 + Hartree pot. SCF incomplete : 0.494321E-06 0.426086E-06 -0.117066E-05 + Pulay + GGA : 0.334532E-02 0.190617E-02 0.120247E+00 + Van der Waals : 0.489764E-05 0.264766E-05 -0.343801E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.324180E-03 0.144155E-03 -0.308878E-01 + atom # 187 + Hellmann-Feynman : -0.420255E-01 -0.242820E-01 -0.662026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166476E-04 -0.941291E-05 -0.237940E-03 + Hartree pot. SCF incomplete : 0.280897E-06 0.241911E-06 -0.209554E-06 + Pulay + GGA : 0.408351E-01 0.235653E-01 0.640818E+00 + Van der Waals : 0.144124E-04 0.822499E-05 -0.335799E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.119232E-02 -0.717643E-03 -0.217823E-01 + atom # 188 + Hellmann-Feynman : -0.651750E-01 0.341161E-01 0.423057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.664933E-05 -0.495258E-05 0.740915E-04 + Hartree pot. SCF incomplete : -0.559866E-08 -0.910024E-06 -0.984049E-06 + Pulay + GGA : 0.645662E-01 -0.338642E-01 -0.423217E+00 + Van der Waals : 0.153605E-04 -0.154538E-04 -0.309253E-03 + ---------------------------------------------------------------- + Total forces( 188) : -0.586726E-03 0.230564E-03 -0.396226E-03 + atom # 189 + Hellmann-Feynman : -0.546689E-01 -0.315781E-01 0.474374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140822E-04 -0.813053E-05 0.140442E-03 + Hartree pot. SCF incomplete : -0.173730E-06 0.116547E-05 0.267187E-06 + Pulay + GGA : 0.548890E-01 0.317030E-01 -0.468950E+00 + Van der Waals : -0.130680E-04 -0.658017E-05 -0.164598E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.192852E-03 0.111346E-03 0.540020E-02 + atom # 190 + Hellmann-Feynman : 0.139455E-01 0.804369E-02 -0.385425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136519E-04 -0.808032E-05 -0.720199E-04 + Hartree pot. SCF incomplete : 0.291585E-06 -0.252830E-06 -0.152340E-06 + Pulay + GGA : -0.142056E-01 -0.819397E-02 0.384455E+00 + Van der Waals : -0.241119E-04 -0.131339E-04 0.289894E-03 + ---------------------------------------------------------------- + Total forces( 190) : -0.297635E-03 -0.171747E-03 -0.751928E-03 + atom # 191 + Hellmann-Feynman : -0.570233E-01 -0.265224E-01 0.780283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128327E-04 0.235888E-04 0.177609E-03 + Hartree pot. SCF incomplete : 0.128371E-06 -0.223935E-05 0.396523E-06 + Pulay + GGA : 0.558888E-01 0.259731E-01 -0.770480E+00 + Van der Waals : -0.667623E-04 -0.434107E-04 0.468936E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.121397E-02 -0.571425E-03 0.104505E-01 + atom # 192 + Hellmann-Feynman : 0.165849E-01 0.955502E-02 -0.488271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174640E-04 0.958006E-05 -0.153276E-03 + Hartree pot. SCF incomplete : -0.375140E-07 0.128050E-05 -0.404194E-06 + Pulay + GGA : -0.163589E-01 -0.942558E-02 0.482291E+00 + Van der Waals : -0.733324E-04 -0.414898E-04 0.169016E-03 + ---------------------------------------------------------------- + Total forces( 192) : 0.170100E-03 0.988081E-04 -0.596517E-02 + atom # 193 + Hellmann-Feynman : -0.298328E-01 -0.172126E-01 0.109072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212979E-04 -0.130781E-04 -0.178738E-03 + Hartree pot. SCF incomplete : 0.122223E-06 -0.280613E-06 0.274920E-06 + Pulay + GGA : 0.282695E-01 0.163217E-01 -0.107510E+00 + Van der Waals : 0.380749E-04 0.232315E-04 0.733314E-04 + ---------------------------------------------------------------- + Total forces( 193) : -0.154638E-02 -0.881037E-03 0.145619E-02 + atom # 194 + Hellmann-Feynman : -0.108392E+00 -0.550549E-01 -0.142349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188996E-02 0.110014E-02 0.927763E-02 + Hartree pot. SCF incomplete : 0.341791E-06 0.292656E-06 -0.170273E-05 + Pulay + GGA : 0.109254E+00 0.508401E-01 0.142966E+02 + Van der Waals : -0.662659E-03 -0.625157E-03 -0.877100E-01 + ---------------------------------------------------------------- + Total forces( 194) : -0.168953E-02 -0.373958E-02 -0.167824E-01 + atom # 195 + Hellmann-Feynman : -0.920837E-01 -0.531789E-01 0.277072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299923E-03 0.171997E-03 0.160310E-02 + Hartree pot. SCF incomplete : 0.133970E-05 -0.287301E-07 0.134012E-05 + Pulay + GGA : 0.888777E-01 0.513739E-01 -0.274084E+00 + Van der Waals : -0.296520E-03 -0.176558E-03 0.305631E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.320119E-02 -0.180956E-02 0.764840E-02 + atom # 196 + Hellmann-Feynman : -0.304857E-01 -0.177297E-01 -0.184940E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118437E-02 -0.665054E-03 -0.721042E-02 + Hartree pot. SCF incomplete : -0.279610E-06 -0.116535E-05 -0.337854E-06 + Pulay + GGA : 0.282339E-01 0.164225E-01 0.189766E+01 + Van der Waals : -0.158333E-03 -0.422958E-04 -0.583135E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.359482E-02 -0.201569E-02 -0.172637E-01 + atom # 197 + Hellmann-Feynman : -0.286663E-01 0.255487E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220839E-03 -0.980361E-04 0.523867E-02 + Hartree pot. SCF incomplete : -0.992757E-07 0.133449E-07 -0.171054E-05 + Pulay + GGA : 0.281450E-01 -0.244959E-01 -0.196146E+01 + Van der Waals : 0.413713E-04 -0.350318E-04 0.585966E-01 + ---------------------------------------------------------------- + Total forces( 197) : -0.700909E-03 0.919725E-03 0.568499E-01 + atom # 198 + Hellmann-Feynman : 0.752918E-01 0.116996E+00 0.142036E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125973E-03 -0.294221E-03 -0.252172E-02 + Hartree pot. SCF incomplete : 0.147034E-06 0.285708E-06 -0.174035E-05 + Pulay + GGA : -0.726302E-01 -0.113220E+00 -0.142751E+02 + Van der Waals : -0.329951E-04 0.472942E-04 0.884578E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.250273E-02 0.352919E-02 0.144238E-01 + atom # 199 + Hellmann-Feynman : -0.921784E-01 -0.370997E-01 -0.756284E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.668551E-05 0.476423E-05 0.260580E-04 + Hartree pot. SCF incomplete : 0.468646E-06 0.416174E-06 0.563225E-06 + Pulay + GGA : 0.913556E-01 0.370583E-01 0.789035E-01 + Van der Waals : 0.577456E-04 0.275768E-04 0.286163E-05 + ---------------------------------------------------------------- + Total forces( 199) : -0.757983E-03 -0.857840E-05 0.330451E-02 + atom # 200 + Hellmann-Feynman : -0.151361E-03 0.132292E-01 -0.235261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231202E-04 0.941508E-05 -0.143472E-02 + Hartree pot. SCF incomplete : 0.565005E-07 0.584433E-06 -0.455967E-06 + Pulay + GGA : 0.119558E-02 -0.136339E-01 0.204574E+00 + Van der Waals : -0.783160E-06 0.800275E-05 -0.344175E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.106661E-02 -0.386689E-03 -0.355636E-01 + atom # 201 + Hellmann-Feynman : -0.347552E-01 -0.453174E-02 -0.679629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.567453E-05 0.765695E-05 -0.219546E-03 + Hartree pot. SCF incomplete : 0.470857E-07 0.385325E-06 0.937427E-06 + Pulay + GGA : 0.336867E-01 0.456017E-02 0.659867E+00 + Van der Waals : -0.122245E-04 0.842686E-05 -0.335081E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.108631E-02 0.449042E-04 -0.203158E-01 + atom # 202 + Hellmann-Feynman : -0.746385E-01 0.544838E-02 0.546348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102871E-04 0.123712E-04 0.527045E-04 + Hartree pot. SCF incomplete : 0.973916E-07 0.449647E-06 0.141834E-05 + Pulay + GGA : 0.741431E-01 -0.463633E-02 -0.544845E+00 + Van der Waals : 0.148818E-04 0.672632E-05 -0.373590E-03 + ---------------------------------------------------------------- + Total forces( 202) : -0.470212E-03 0.831594E-03 0.118304E-02 + atom # 203 + Hellmann-Feynman : -0.696860E-02 -0.157018E-01 0.431772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262776E-05 -0.139791E-04 0.124951E-03 + Hartree pot. SCF incomplete : 0.452593E-06 -0.908800E-07 0.112043E-05 + Pulay + GGA : 0.746739E-02 0.151391E-01 -0.426927E+00 + Van der Waals : -0.576137E-04 0.206942E-04 -0.129397E-03 + ---------------------------------------------------------------- + Total forces( 203) : 0.444262E-03 -0.556025E-03 0.484227E-02 + atom # 204 + Hellmann-Feynman : -0.744875E-01 -0.473512E-01 -0.405062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228584E-05 0.362715E-05 -0.732625E-04 + Hartree pot. SCF incomplete : 0.122842E-06 0.575065E-07 0.148087E-05 + Pulay + GGA : 0.734952E-01 0.473626E-01 0.404664E+00 + Van der Waals : 0.313463E-04 0.167916E-04 0.289857E-03 + ---------------------------------------------------------------- + Total forces( 204) : -0.958581E-03 0.317970E-04 -0.180356E-03 + atom # 205 + Hellmann-Feynman : -0.846591E-01 -0.109748E+00 0.614763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214247E-04 0.102592E-04 0.174674E-03 + Hartree pot. SCF incomplete : 0.118712E-06 -0.124073E-05 0.115271E-05 + Pulay + GGA : 0.831576E-01 0.107957E+00 -0.605336E+00 + Van der Waals : 0.234064E-04 0.731823E-04 0.516168E-03 + ---------------------------------------------------------------- + Total forces( 205) : -0.145659E-02 -0.170905E-02 0.101192E-01 + atom # 206 + Hellmann-Feynman : 0.207581E-01 0.627523E-01 -0.473100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.562843E-06 -0.356201E-05 -0.157536E-03 + Hartree pot. SCF incomplete : 0.656408E-06 0.638532E-07 0.428412E-07 + Pulay + GGA : -0.196100E-01 -0.624051E-01 0.468255E+00 + Van der Waals : -0.766754E-04 -0.379039E-04 0.139393E-03 + ---------------------------------------------------------------- + Total forces( 206) : 0.107261E-02 0.305843E-03 -0.486332E-02 + atom # 207 + Hellmann-Feynman : -0.522991E-01 -0.864129E-02 0.211740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180818E-04 0.258719E-04 -0.147881E-03 + Hartree pot. SCF incomplete : 0.966897E-06 0.318441E-07 0.824987E-06 + Pulay + GGA : 0.518152E-01 0.812118E-02 -0.208321E+00 + Van der Waals : 0.361389E-04 0.638022E-05 0.341623E-04 + ---------------------------------------------------------------- + Total forces( 207) : -0.464832E-03 -0.487824E-03 0.330609E-02 + atom # 208 + Hellmann-Feynman : -0.176227E-01 -0.137236E+00 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731546E-04 -0.740198E-03 0.588136E-02 + Hartree pot. SCF incomplete : -0.396781E-06 0.714344E-06 -0.129418E-05 + Pulay + GGA : 0.198129E-01 0.138111E+00 0.142367E+02 + Van der Waals : 0.508974E-04 0.243842E-03 -0.883752E-01 + ---------------------------------------------------------------- + Total forces( 208) : 0.216750E-02 0.379249E-03 -0.184982E-01 + atom # 209 + Hellmann-Feynman : -0.579451E-01 -0.141308E+00 0.322529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.506733E-04 0.549108E-04 0.171209E-02 + Hartree pot. SCF incomplete : -0.309856E-06 -0.521127E-06 0.972489E-06 + Pulay + GGA : 0.578584E-01 0.138724E+00 -0.319034E+00 + Van der Waals : -0.174069E-03 -0.167531E-04 0.291057E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.210357E-03 -0.254601E-02 0.811867E-02 + atom # 210 + Hellmann-Feynman : 0.120365E-02 0.164105E-01 -0.192295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706632E-03 0.272713E-03 -0.637502E-02 + Hartree pot. SCF incomplete : -0.159381E-05 -0.610143E-06 0.905165E-06 + Pulay + GGA : -0.720515E-03 -0.176336E-01 0.196879E+01 + Van der Waals : -0.152615E-03 0.137701E-04 -0.583230E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.377701E-03 -0.937224E-03 -0.188594E-01 + atom # 211 + Hellmann-Feynman : 0.437620E-01 -0.251075E-01 0.193746E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224412E-04 -0.317784E-04 0.545781E-02 + Hartree pot. SCF incomplete : 0.825263E-07 0.124100E-06 -0.182718E-05 + Pulay + GGA : -0.430731E-01 0.247068E-01 -0.194455E+01 + Van der Waals : 0.594014E-04 -0.337437E-04 0.586248E-01 + ---------------------------------------------------------------- + Total forces( 211) : 0.770861E-03 -0.466075E-03 0.569957E-01 + atom # 212 + Hellmann-Feynman : -0.571873E-01 0.331133E-01 0.142813E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199433E-03 -0.156007E-03 -0.274854E-02 + Hartree pot. SCF incomplete : -0.175531E-06 0.120176E-06 -0.131870E-05 + Pulay + GGA : 0.553585E-01 -0.320571E-01 -0.143493E+02 + Van der Waals : -0.586060E-04 0.336892E-04 0.884433E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.168809E-02 0.933994E-03 0.177720E-01 + atom # 213 + Hellmann-Feynman : 0.187806E+00 -0.108430E+00 -0.629413E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278794E-05 -0.125785E-05 0.160556E-04 + Hartree pot. SCF incomplete : -0.277028E-06 0.480844E-06 -0.223637E-06 + Pulay + GGA : -0.186684E+00 0.107775E+00 0.662275E-01 + Van der Waals : -0.105983E-03 0.612920E-04 0.416486E-04 + ---------------------------------------------------------------- + Total forces( 213) : 0.101842E-02 -0.594230E-03 0.334368E-02 + atom # 214 + Hellmann-Feynman : -0.502619E-01 0.277045E-01 -0.138333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458089E-05 -0.491994E-05 -0.145857E-02 + Hartree pot. SCF incomplete : 0.641029E-07 0.100796E-06 -0.688206E-06 + Pulay + GGA : 0.478079E-01 -0.268605E-01 0.112538E+00 + Van der Waals : -0.108448E-06 0.439855E-06 -0.345069E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.245864E-02 0.839625E-03 -0.307051E-01 + atom # 215 + Hellmann-Feynman : -0.405690E-01 0.233983E-01 -0.808057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104675E-04 -0.589502E-05 -0.179295E-03 + Hartree pot. SCF incomplete : -0.149421E-06 -0.132093E-06 -0.574895E-06 + Pulay + GGA : 0.389273E-01 -0.224792E-01 0.782833E+00 + Van der Waals : 0.236301E-04 -0.144563E-04 -0.304099E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.160776E-02 0.898643E-03 -0.257078E-01 + atom # 216 + Hellmann-Feynman : 0.844725E-01 -0.487508E-01 0.538674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117763E-04 0.692664E-05 0.704625E-04 + Hartree pot. SCF incomplete : -0.276654E-06 0.920956E-07 -0.117675E-05 + Pulay + GGA : -0.837430E-01 0.483315E-01 -0.538969E+00 + Van der Waals : -0.486063E-04 0.284160E-04 -0.369652E-03 + ---------------------------------------------------------------- + Total forces( 216) : 0.668805E-03 -0.383842E-03 -0.595500E-03 + atom # 217 + Hellmann-Feynman : -0.151292E-01 0.149699E-01 0.444062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121665E-04 0.705011E-05 0.153824E-03 + Hartree pot. SCF incomplete : 0.103759E-05 0.705062E-07 0.117187E-05 + Pulay + GGA : 0.147302E-01 -0.147980E-01 -0.438572E+00 + Van der Waals : 0.233690E-04 -0.330818E-04 -0.181825E-03 + ---------------------------------------------------------------- + Total forces( 217) : -0.386758E-03 0.146002E-03 0.546324E-02 + atom # 218 + Hellmann-Feynman : -0.135302E+00 0.781307E-01 -0.481729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174345E-04 -0.101796E-04 -0.727760E-04 + Hartree pot. SCF incomplete : 0.255524E-06 -0.470664E-06 -0.858682E-06 + Pulay + GGA : 0.134588E+00 -0.777183E-01 0.479970E+00 + Van der Waals : 0.681577E-04 -0.400881E-04 0.397531E-03 + ---------------------------------------------------------------- + Total forces( 218) : -0.627516E-03 0.361642E-03 -0.143478E-02 + atom # 219 + Hellmann-Feynman : 0.209599E-01 -0.120709E-01 0.685455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.925590E-05 -0.474361E-05 0.232902E-03 + Hartree pot. SCF incomplete : -0.867311E-06 -0.836167E-06 -0.102547E-05 + Pulay + GGA : -0.211591E-01 0.122151E-01 -0.675314E+00 + Van der Waals : 0.170589E-04 -0.100233E-04 0.326464E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.173784E-03 0.128597E-03 0.106998E-01 + atom # 220 + Hellmann-Feynman : 0.546350E-01 0.558999E-01 -0.511481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249935E-04 -0.775243E-06 -0.177162E-03 + Hartree pot. SCF incomplete : 0.726777E-06 0.130124E-06 -0.193850E-09 + Pulay + GGA : -0.542173E-01 -0.542985E-01 0.506385E+00 + Van der Waals : -0.124229E-04 -0.645432E-05 0.178093E-03 + ---------------------------------------------------------------- + Total forces( 220) : 0.380998E-03 0.159430E-02 -0.509512E-02 + atom # 221 + Hellmann-Feynman : -0.423823E-01 0.244834E-01 0.158237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224820E-04 -0.136175E-04 -0.132511E-03 + Hartree pot. SCF incomplete : -0.174956E-07 0.644762E-07 -0.109542E-05 + Pulay + GGA : 0.412309E-01 -0.238075E-01 -0.154732E+00 + Van der Waals : 0.735254E-05 -0.857321E-05 0.704447E-04 + ---------------------------------------------------------------- + Total forces( 221) : -0.112151E-02 0.653815E-03 0.344097E-02 + atom # 222 + Hellmann-Feynman : -0.304465E-01 0.174313E-01 -0.143264E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249330E-03 0.188390E-03 0.571795E-02 + Hartree pot. SCF incomplete : 0.128843E-06 0.430564E-06 -0.240353E-05 + Pulay + GGA : 0.312397E-01 -0.178884E-01 0.143874E+02 + Van der Waals : -0.382794E-05 0.667060E-06 -0.885055E-01 + ---------------------------------------------------------------- + Total forces( 222) : 0.540248E-03 -0.267602E-03 -0.217378E-01 + atom # 223 + Hellmann-Feynman : -0.409275E-01 -0.117348E+00 0.234582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694822E-04 -0.849371E-04 0.191933E-02 + Hartree pot. SCF incomplete : -0.768907E-06 -0.225225E-06 0.134244E-05 + Pulay + GGA : 0.408616E-01 0.117844E+00 -0.236644E+00 + Van der Waals : 0.167145E-04 0.883273E-04 0.293623E-02 + ---------------------------------------------------------------- + Total forces( 223) : -0.119442E-03 0.499275E-03 0.279426E-02 + atom # 224 + Hellmann-Feynman : 0.356404E-01 -0.207185E-01 -0.172728E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470097E-03 0.287111E-03 -0.642456E-02 + Hartree pot. SCF incomplete : 0.116691E-06 0.468429E-07 0.134746E-05 + Pulay + GGA : -0.341334E-01 0.198583E-01 0.177210E+01 + Van der Waals : -0.140866E-03 0.869306E-04 -0.583779E-01 + ---------------------------------------------------------------- + Total forces( 224) : 0.896136E-03 -0.486040E-03 -0.199845E-01 + atom # 225 + Hellmann-Feynman : 0.105606E-04 0.507241E-01 0.193748E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353537E-07 0.709220E-05 0.545805E-02 + Hartree pot. SCF incomplete : -0.101013E-09 0.178025E-06 -0.225788E-05 + Pulay + GGA : -0.100755E-04 -0.499317E-01 -0.194457E+01 + Van der Waals : 0.394082E-04 0.704919E-06 0.586230E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.399285E-04 0.800421E-03 0.569956E-01 + atom # 226 + Hellmann-Feynman : -0.188621E+00 -0.108740E+00 0.141614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904550E-04 0.110668E-04 -0.316926E-02 + Hartree pot. SCF incomplete : -0.548539E-06 -0.117894E-06 -0.144053E-05 + Pulay + GGA : 0.182925E+00 0.105449E+00 -0.142319E+02 + Van der Waals : -0.614359E-04 0.110502E-04 0.884305E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.566698E-02 -0.326863E-02 0.147156E-01 + atom # 227 + Hellmann-Feynman : -0.512914E-05 0.216876E+00 -0.629511E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234081E-08 0.360236E-05 0.163274E-04 + Hartree pot. SCF incomplete : -0.756660E-07 -0.929591E-06 -0.636683E-07 + Pulay + GGA : 0.513975E-05 -0.215586E+00 0.662369E-01 + Van der Waals : -0.287770E-06 -0.123510E-03 0.419098E-04 + ---------------------------------------------------------------- + Total forces( 227) : -0.350482E-06 0.116943E-02 0.334393E-02 + atom # 228 + Hellmann-Feynman : 0.121987E-04 0.154081E-04 -0.301237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.831921E-09 -0.614461E-07 -0.142371E-02 + Hartree pot. SCF incomplete : 0.208164E-06 -0.283025E-06 -0.761563E-06 + Pulay + GGA : -0.114460E-04 -0.579101E-04 0.269759E+00 + Van der Waals : -0.167176E-06 0.325575E-07 -0.345727E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.792939E-06 -0.428139E-04 -0.363604E-01 + atom # 229 + Hellmann-Feynman : 0.662792E-01 0.382511E-01 -0.770387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270622E-04 -0.153611E-04 -0.213029E-03 + Hartree pot. SCF incomplete : 0.230064E-06 -0.259812E-06 0.448889E-06 + Pulay + GGA : -0.649568E-01 -0.375174E-01 0.748366E+00 + Van der Waals : 0.937271E-05 0.505030E-05 -0.310571E-03 + ---------------------------------------------------------------- + Total forces( 229) : 0.130490E-02 0.723099E-03 -0.225436E-01 + atom # 230 + Hellmann-Feynman : -0.273150E-05 0.975071E-01 0.538707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.422434E-09 -0.138572E-04 0.706560E-04 + Hartree pot. SCF incomplete : 0.108191E-06 -0.776644E-06 -0.460319E-06 + Pulay + GGA : 0.300548E-05 -0.966648E-01 -0.539003E+00 + Van der Waals : -0.116030E-06 -0.572711E-04 -0.368780E-03 + ---------------------------------------------------------------- + Total forces( 230) : 0.265721E-06 0.770335E-03 -0.593931E-03 + atom # 231 + Hellmann-Feynman : 0.275915E-06 0.179673E-04 0.481706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661247E-09 0.196060E-06 0.180239E-03 + Hartree pot. SCF incomplete : -0.883948E-07 -0.954410E-06 0.127519E-05 + Pulay + GGA : -0.657954E-08 -0.167630E-04 -0.475562E+00 + Van der Waals : -0.874585E-07 -0.114367E-06 -0.184125E-03 + ---------------------------------------------------------------- + Total forces( 231) : 0.928207E-07 0.331551E-06 0.614072E-02 + atom # 232 + Hellmann-Feynman : 0.136518E+00 0.788300E-01 -0.451812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182750E-04 -0.108385E-04 -0.736171E-04 + Hartree pot. SCF incomplete : 0.502679E-06 0.146956E-05 0.215615E-05 + Pulay + GGA : -0.135186E+00 -0.780625E-01 0.452162E+00 + Van der Waals : -0.782088E-04 -0.456230E-04 0.323601E-03 + ---------------------------------------------------------------- + Total forces( 232) : 0.123625E-02 0.712505E-03 0.601865E-03 + atom # 233 + Hellmann-Feynman : 0.762483E-05 0.241856E-01 0.685455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127541E-08 0.114344E-04 0.233046E-03 + Hartree pot. SCF incomplete : -0.831347E-06 0.197761E-05 0.123444E-05 + Pulay + GGA : -0.671017E-05 -0.243922E-01 -0.675313E+00 + Van der Waals : 0.217923E-06 0.188002E-04 0.327655E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.299954E-06 -0.174354E-03 0.107033E-01 + atom # 234 + Hellmann-Feynman : -0.667193E-05 0.246207E-04 -0.586401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484867E-08 -0.256004E-06 -0.220420E-03 + Hartree pot. SCF incomplete : -0.906633E-07 -0.948395E-06 0.153916E-06 + Pulay + GGA : 0.701284E-05 -0.224856E-04 0.579814E+00 + Van der Waals : 0.192492E-06 0.464267E-06 0.355708E-03 + ---------------------------------------------------------------- + Total forces( 234) : 0.437888E-06 0.139499E-05 -0.645100E-02 + atom # 235 + Hellmann-Feynman : 0.176900E+00 0.102167E+00 0.168967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249331E-05 -0.189889E-05 -0.152141E-03 + Hartree pot. SCF incomplete : 0.557205E-06 0.148442E-05 0.981088E-06 + Pulay + GGA : -0.176928E+00 -0.102174E+00 -0.167133E+00 + Van der Waals : -0.833765E-04 -0.480610E-04 0.360085E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.113639E-03 -0.560678E-04 0.171863E-02 + atom # 236 + Hellmann-Feynman : -0.325291E-04 -0.352221E-01 -0.143263E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405719E-06 -0.247559E-03 0.571268E-02 + Hartree pot. SCF incomplete : 0.481123E-06 -0.724555E-06 -0.183247E-05 + Pulay + GGA : 0.295244E-04 0.361520E-01 0.143874E+02 + Van der Waals : 0.271099E-04 -0.621523E-04 -0.885115E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.241806E-04 0.619465E-03 -0.217486E-01 + atom # 237 + Hellmann-Feynman : 0.314745E-05 -0.605632E-04 0.193436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502425E-07 0.155474E-05 0.184749E-02 + Hartree pot. SCF incomplete : 0.799232E-06 0.163637E-05 0.108137E-05 + Pulay + GGA : -0.689878E-05 0.979938E-04 -0.196196E+00 + Van der Waals : 0.437451E-06 0.215890E-05 0.308543E-02 + ---------------------------------------------------------------- + Total forces( 237) : -0.256489E-05 0.427806E-04 0.217366E-02 + atom # 238 + Hellmann-Feynman : 0.789912E-01 0.454098E-01 -0.189988E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110047E-03 0.804120E-04 -0.615330E-02 + Hartree pot. SCF incomplete : 0.198663E-06 0.370615E-06 -0.236581E-06 + Pulay + GGA : -0.790735E-01 -0.454616E-01 0.194247E+01 + Van der Waals : -0.107419E-03 -0.121528E-04 -0.582547E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.794795E-04 0.169055E-04 -0.218205E-01 + atom # 239 + Hellmann-Feynman : 0.765599E-02 -0.373738E-01 0.195445E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179132E-03 -0.170324E-03 0.523887E-02 + Hartree pot. SCF incomplete : 0.237840E-06 -0.233466E-06 -0.196052E-05 + Pulay + GGA : -0.700213E-02 0.363912E-01 -0.196143E+01 + Van der Waals : 0.299858E-04 -0.154806E-04 0.585951E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.504946E-03 -0.116868E-02 0.568491E-01 + atom # 240 + Hellmann-Feynman : -0.973036E-05 -0.659127E-01 0.142812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402076E-08 0.189180E-03 -0.274907E-02 + Hartree pot. SCF incomplete : -0.297973E-07 -0.239996E-06 -0.118727E-05 + Pulay + GGA : 0.962832E-05 0.637994E-01 -0.143492E+02 + Van der Waals : -0.384314E-04 0.136118E-06 0.884449E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.385672E-04 -0.192420E-02 0.177693E-01 + atom # 241 + Hellmann-Feynman : -0.782260E-01 -0.613166E-01 -0.756187E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707814E-05 0.394631E-05 0.258854E-04 + Hartree pot. SCF incomplete : 0.712578E-06 0.320999E-06 0.207486E-05 + Pulay + GGA : 0.777836E-01 0.606137E-01 0.788932E-01 + Van der Waals : 0.515556E-04 0.361300E-04 0.242460E-05 + ---------------------------------------------------------------- + Total forces( 241) : -0.383070E-03 -0.662540E-03 0.330488E-02 + atom # 242 + Hellmann-Feynman : -0.116690E-02 -0.573519E-01 -0.138313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.647917E-05 -0.162703E-05 -0.145859E-02 + Hartree pot. SCF incomplete : 0.103166E-06 -0.185943E-06 -0.882211E-06 + Pulay + GGA : 0.707869E-03 0.547420E-01 0.112519E+00 + Van der Waals : -0.166059E-07 0.389370E-08 -0.345171E-02 + ---------------------------------------------------------------- + Total forces( 242) : -0.465425E-03 -0.261176E-02 -0.307050E-01 + atom # 243 + Hellmann-Feynman : 0.400709E-05 -0.468544E-01 -0.808070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129824E-08 0.126634E-04 -0.179318E-03 + Hartree pot. SCF incomplete : 0.764079E-07 -0.277051E-06 0.317305E-07 + Pulay + GGA : -0.362356E-05 0.449284E-01 0.782846E+00 + Van der Waals : -0.713615E-07 0.282081E-04 -0.304989E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.389879E-06 -0.188535E-02 -0.257084E-01 + atom # 244 + Hellmann-Feynman : -0.326134E-01 -0.673842E-01 0.546355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156512E-04 0.244708E-05 0.523721E-04 + Hartree pot. SCF incomplete : 0.545005E-06 -0.302145E-07 0.148081E-05 + Pulay + GGA : 0.330685E-01 0.665512E-01 -0.544852E+00 + Van der Waals : 0.133073E-04 0.833753E-05 -0.373074E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.484637E-03 -0.822207E-03 0.118423E-02 + atom # 245 + Hellmann-Feynman : 0.538096E-02 -0.206013E-01 0.444056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213163E-06 -0.138147E-04 0.153725E-03 + Hartree pot. SCF incomplete : 0.138374E-05 0.167658E-06 0.797764E-06 + Pulay + GGA : -0.543474E-02 0.201688E-01 -0.438566E+00 + Van der Waals : -0.176146E-04 0.357126E-04 -0.181559E-03 + ---------------------------------------------------------------- + Total forces( 245) : -0.698022E-04 -0.410351E-03 0.546283E-02 + atom # 246 + Hellmann-Feynman : 0.432009E-05 -0.156251E+00 -0.481721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156467E-08 0.199641E-04 -0.730551E-04 + Hartree pot. SCF incomplete : 0.116508E-06 0.459785E-06 -0.147032E-05 + Pulay + GGA : -0.424174E-05 0.155426E+00 0.479965E+00 + Van der Waals : 0.184215E-06 0.788226E-04 0.397343E-03 + ---------------------------------------------------------------- + Total forces( 246) : 0.380630E-06 -0.725699E-03 -0.143383E-02 + atom # 247 + Hellmann-Feynman : -0.137423E+00 -0.183763E-01 0.614803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193431E-04 0.139432E-04 0.174522E-03 + Hartree pot. SCF incomplete : -0.183550E-05 0.937881E-06 0.706556E-06 + Pulay + GGA : 0.135097E+00 0.180165E-01 -0.605375E+00 + Van der Waals : 0.713214E-04 -0.169951E-04 0.517880E-03 + ---------------------------------------------------------------- + Total forces( 247) : -0.223701E-02 -0.361855E-03 0.101214E-01 + atom # 248 + Hellmann-Feynman : 0.757257E-01 0.193566E-01 -0.511512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127979E-04 -0.218375E-04 -0.177164E-03 + Hartree pot. SCF incomplete : 0.100329E-05 -0.170263E-06 -0.703140E-07 + Pulay + GGA : -0.741316E-01 -0.197949E-01 0.506412E+00 + Van der Waals : -0.116488E-04 -0.839149E-05 0.178225E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.157068E-02 -0.468686E-03 -0.509900E-02 + atom # 249 + Hellmann-Feynman : -0.436486E-06 -0.489501E-01 0.158229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224653E-08 0.254409E-04 -0.132890E-03 + Hartree pot. SCF incomplete : -0.264768E-06 0.593595E-07 -0.162698E-05 + Pulay + GGA : 0.966925E-06 0.476324E-01 -0.154724E+00 + Van der Waals : 0.128062E-06 0.120663E-04 0.689995E-04 + ---------------------------------------------------------------- + Total forces( 249) : 0.395980E-06 -0.128020E-02 0.343980E-02 + atom # 250 + Hellmann-Feynman : -0.127566E+00 0.531957E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719073E-03 0.369300E-03 0.587428E-02 + Hartree pot. SCF incomplete : 0.441328E-06 -0.429238E-06 -0.147793E-05 + Pulay + GGA : 0.129406E+00 -0.517211E-01 0.142366E+02 + Van der Waals : 0.286825E-03 -0.142020E-03 -0.883937E-01 + ---------------------------------------------------------------- + Total forces( 250) : 0.140814E-02 0.170154E-02 -0.185258E-01 + atom # 251 + Hellmann-Feynman : -0.122069E+00 0.231862E-01 0.234570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109626E-03 -0.163327E-04 0.191892E-02 + Hartree pot. SCF incomplete : -0.798733E-06 0.241652E-07 0.870934E-06 + Pulay + GGA : 0.122430E+00 -0.234285E-01 -0.236629E+00 + Van der Waals : 0.760813E-04 -0.286329E-04 0.294691E-02 + ---------------------------------------------------------------- + Total forces( 251) : 0.326303E-03 -0.287189E-03 0.280778E-02 + atom # 252 + Hellmann-Feynman : 0.305086E-04 0.409673E-01 -0.172731E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210346E-06 -0.522792E-03 -0.642463E-02 + Hartree pot. SCF incomplete : 0.198406E-06 -0.490956E-06 -0.193467E-06 + Pulay + GGA : -0.177623E-04 -0.392433E-01 0.177213E+01 + Van der Waals : -0.415982E-04 -0.110636E-03 -0.583749E-01 + ---------------------------------------------------------------- + Total forces( 252) : -0.284431E-04 0.109012E-02 -0.199788E-01 + atom # 253 + Hellmann-Feynman : 0.342392E-05 -0.668917E-01 0.201203E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512439E-08 -0.333279E-04 0.524925E-02 + Hartree pot. SCF incomplete : -0.266050E-07 0.249416E-06 -0.162578E-05 + Pulay + GGA : -0.365626E-05 0.639551E-01 -0.201717E+01 + Van der Waals : 0.401691E-04 0.600829E-06 0.586078E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.399050E-04 -0.296912E-02 0.587188E-01 + atom # 254 + Hellmann-Feynman : -0.138917E+00 0.687366E-02 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.282457E-03 -0.232226E-04 -0.252205E-02 + Hartree pot. SCF incomplete : -0.483331E-06 -0.132689E-06 -0.168850E-05 + Pulay + GGA : 0.134315E+00 -0.645457E-02 -0.142752E+02 + Van der Waals : -0.625590E-04 0.134532E-04 0.884600E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.438343E-02 0.409188E-03 0.144285E-01 + atom # 255 + Hellmann-Feynman : -0.140911E-06 -0.899509E-01 -0.117943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208104E-08 -0.629615E-05 0.348737E-04 + Hartree pot. SCF incomplete : -0.463050E-07 -0.676392E-06 0.202439E-05 + Pulay + GGA : -0.273247E-06 0.889297E-01 0.119468E+00 + Van der Waals : -0.126468E-06 0.402429E-04 0.375269E-04 + ---------------------------------------------------------------- + Total forces( 255) : -0.584849E-06 -0.987853E-03 0.159923E-02 + atom # 256 + Hellmann-Feynman : 0.147417E-07 0.295360E-01 -0.180888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251716E-08 0.349576E-05 -0.142490E-02 + Hartree pot. SCF incomplete : 0.500187E-08 -0.335502E-07 -0.956609E-06 + Pulay + GGA : -0.274435E-06 -0.271150E-01 0.154033E+00 + Van der Waals : 0.130404E-07 -0.302750E-05 -0.345397E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.239134E-06 0.242141E-02 -0.317344E-01 + atom # 257 + Hellmann-Feynman : 0.212866E-01 -0.278667E-01 -0.679648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365505E-05 -0.850022E-05 -0.219462E-03 + Hartree pot. SCF incomplete : -0.308537E-07 0.340461E-06 0.553075E-07 + Pulay + GGA : -0.208033E-01 0.268819E-01 0.659887E+00 + Van der Waals : -0.108306E-05 -0.140282E-04 -0.336070E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.478529E-03 -0.100692E-02 -0.203164E-01 + atom # 258 + Hellmann-Feynman : 0.427763E-05 -0.577687E-01 0.413359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617990E-09 -0.194103E-04 0.511481E-04 + Hartree pot. SCF incomplete : -0.125938E-07 -0.209953E-06 0.156724E-05 + Pulay + GGA : -0.432597E-05 0.570363E-01 -0.413093E+00 + Van der Waals : 0.232027E-07 0.249198E-04 -0.298642E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.371121E-07 -0.727105E-03 0.203427E-04 + atom # 259 + Hellmann-Feynman : 0.448334E-05 0.434411E-01 0.428980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104552E-08 0.101285E-04 0.140134E-03 + Hartree pot. SCF incomplete : 0.540283E-07 0.142384E-06 0.104234E-05 + Pulay + GGA : -0.505849E-05 -0.425676E-01 -0.423389E+00 + Van der Waals : -0.136650E-06 -0.104690E-03 -0.151727E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.656720E-06 0.779152E-03 0.558112E-02 + atom # 260 + Hellmann-Feynman : 0.782758E-01 -0.408103E-01 -0.405072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461840E-05 -0.137051E-06 -0.733871E-04 + Hartree pot. SCF incomplete : -0.790791E-06 -0.713555E-07 -0.141004E-05 + Pulay + GGA : -0.777888E-01 0.399461E-01 0.404677E+00 + Van der Waals : -0.303230E-04 0.188050E-04 0.289687E-03 + ---------------------------------------------------------------- + Total forces( 260) : 0.451248E-03 -0.845653E-03 -0.179877E-03 + atom # 261 + Hellmann-Feynman : 0.409636E-05 -0.130086E-01 0.596105E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117719E-08 -0.523439E-04 0.261034E-03 + Hartree pot. SCF incomplete : -0.340351E-06 -0.117360E-06 0.218413E-05 + Pulay + GGA : -0.471188E-05 0.132805E-01 -0.586091E+00 + Van der Waals : -0.303667E-07 -0.390426E-04 0.368847E-03 + ---------------------------------------------------------------- + Total forces( 261) : -0.985059E-06 0.180402E-03 0.106462E-01 + atom # 262 + Hellmann-Feynman : 0.428833E-05 -0.419516E-01 -0.429508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.276645E-09 -0.440341E-05 -0.185517E-03 + Hartree pot. SCF incomplete : -0.357845E-07 0.796321E-07 0.268502E-06 + Pulay + GGA : -0.426439E-05 0.420597E-01 0.426344E+00 + Van der Waals : 0.157911E-06 -0.602373E-04 0.183499E-03 + ---------------------------------------------------------------- + Total forces( 262) : 0.146339E-06 0.435541E-04 -0.316500E-02 + atom # 263 + Hellmann-Feynman : 0.336677E-01 -0.409110E-01 0.211728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139376E-04 -0.295313E-04 -0.148189E-03 + Hartree pot. SCF incomplete : -0.987966E-06 -0.570339E-06 0.179524E-06 + Pulay + GGA : -0.329653E-01 0.407715E-01 -0.208309E+00 + Van der Waals : -0.241603E-04 0.277683E-04 0.333132E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.663292E-03 -0.141811E-03 0.330475E-02 + atom # 264 + Hellmann-Feynman : 0.205880E-04 -0.119100E+00 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286896E-06 -0.114829E-03 0.615767E-02 + Hartree pot. SCF incomplete : -0.309083E-06 0.978679E-07 -0.149760E-05 + Pulay + GGA : -0.325202E-04 0.118355E+00 0.142980E+02 + Van der Waals : 0.452196E-04 -0.553810E-04 -0.884446E-01 + ---------------------------------------------------------------- + Total forces( 264) : 0.332652E-04 -0.914978E-03 -0.190011E-01 + atom # 265 + Hellmann-Feynman : -0.348399E-05 -0.264684E-01 0.160933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402358E-07 0.533978E-04 0.185255E-02 + Hartree pot. SCF incomplete : 0.804949E-07 0.623906E-06 0.101530E-05 + Pulay + GGA : -0.646680E-06 0.263069E-01 -0.163731E+00 + Van der Waals : -0.986029E-06 -0.557774E-04 0.307013E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.507644E-05 -0.163234E-03 0.212583E-02 + atom # 266 + Hellmann-Feynman : -0.148716E-01 -0.737661E-02 -0.192302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129843E-03 -0.722181E-03 -0.636681E-02 + Hartree pot. SCF incomplete : -0.272719E-06 0.274199E-05 0.119839E-05 + Pulay + GGA : 0.157009E-01 0.838463E-02 0.196884E+01 + Van der Waals : 0.420028E-04 -0.742963E-04 -0.583081E-01 + ---------------------------------------------------------------- + Total forces( 266) : 0.100090E-02 0.214286E-03 -0.188505E-01 + atom # 267 + Hellmann-Feynman : -0.302638E-01 -0.173406E-01 0.182515E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671162E-04 -0.573996E-04 0.536264E-02 + Hartree pot. SCF incomplete : 0.107516E-06 -0.860568E-07 -0.168921E-05 + Pulay + GGA : 0.298808E-01 0.171169E-01 -0.183549E+01 + Van der Waals : 0.480582E-04 -0.179960E-04 0.585929E-01 + ---------------------------------------------------------------- + Total forces( 267) : -0.401925E-03 -0.299151E-03 0.536087E-01 + atom # 268 + Hellmann-Feynman : 0.368177E-05 -0.527339E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.735750E-08 -0.253716E-03 -0.253081E-02 + Hartree pot. SCF incomplete : 0.194514E-08 -0.222379E-07 -0.135427E-05 + Pulay + GGA : -0.407058E-05 0.510381E-01 -0.145800E+02 + Van der Waals : -0.360268E-04 0.272165E-04 0.884563E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.364210E-04 -0.192234E-02 0.276803E-01 + atom # 269 + Hellmann-Feynman : 0.373080E-02 0.218084E-02 -0.822504E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108489E-04 0.659400E-05 0.489936E-04 + Hartree pot. SCF incomplete : -0.487117E-06 -0.189658E-05 -0.496543E-06 + Pulay + GGA : -0.366898E-02 -0.214844E-02 0.848988E-01 + Van der Waals : -0.177891E-04 -0.948278E-05 -0.165742E-04 + ---------------------------------------------------------------- + Total forces( 269) : 0.543961E-04 0.276206E-04 0.268041E-02 + atom # 270 + Hellmann-Feynman : 0.333178E-01 -0.332450E-01 -0.249222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130041E-04 -0.203212E-04 -0.143081E-02 + Hartree pot. SCF incomplete : 0.199971E-06 0.300149E-06 -0.976057E-06 + Pulay + GGA : -0.313561E-01 0.318699E-01 0.219388E+00 + Van der Waals : -0.598094E-05 -0.638194E-05 -0.344865E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.194290E-02 -0.140153E-02 -0.347143E-01 + atom # 271 + Hellmann-Feynman : 0.409197E-05 -0.724486E-01 -0.670652E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761895E-09 -0.309270E-05 -0.222623E-03 + Hartree pot. SCF incomplete : -0.243021E-07 -0.435210E-06 0.176752E-06 + Pulay + GGA : -0.431436E-05 0.712703E-01 0.651503E+00 + Van der Waals : -0.573770E-07 -0.690598E-05 -0.290424E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.303311E-06 -0.118879E-02 -0.196619E-01 + atom # 272 + Hellmann-Feynman : -0.851898E-01 -0.491703E-01 0.413949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.791736E-05 -0.469028E-05 0.338896E-04 + Hartree pot. SCF incomplete : -0.479037E-06 -0.140686E-05 -0.106665E-05 + Pulay + GGA : 0.844447E-01 0.487436E-01 -0.413348E+00 + Van der Waals : 0.519898E-04 0.316559E-04 -0.285602E-03 + ---------------------------------------------------------------- + Total forces( 272) : -0.701509E-03 -0.401136E-03 0.349067E-03 + atom # 273 + Hellmann-Feynman : 0.884524E-02 -0.587838E-01 0.448206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487746E-05 -0.128304E-04 0.138049E-03 + Hartree pot. SCF incomplete : 0.733273E-06 0.625062E-07 0.625305E-06 + Pulay + GGA : -0.863433E-02 0.581531E-01 -0.442755E+00 + Van der Waals : -0.188350E-04 0.341747E-04 -0.167766E-03 + ---------------------------------------------------------------- + Total forces( 273) : 0.187930E-03 -0.609338E-03 0.542148E-02 + atom # 274 + Hellmann-Feynman : -0.700689E-05 -0.561878E-02 -0.375880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404237E-08 0.171842E-04 -0.751062E-04 + Hartree pot. SCF incomplete : 0.146753E-07 0.807632E-06 0.989996E-06 + Pulay + GGA : 0.616180E-05 0.546502E-02 0.375494E+00 + Van der Waals : 0.188824E-07 -0.465372E-04 0.283989E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.807498E-06 -0.182305E-03 -0.176211E-03 + atom # 275 + Hellmann-Feynman : 0.296776E-02 0.173214E-02 0.628863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111017E-04 -0.590873E-05 0.243491E-03 + Hartree pot. SCF incomplete : 0.859714E-07 -0.239740E-05 0.127729E-06 + Pulay + GGA : -0.292567E-02 -0.167563E-02 -0.619370E+00 + Van der Waals : -0.386904E-04 -0.188625E-04 0.409701E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.761599E-05 0.293404E-04 0.101462E-01 + atom # 276 + Hellmann-Feynman : 0.323897E-02 -0.254857E-01 -0.377165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201415E-04 0.526289E-06 -0.158262E-03 + Hartree pot. SCF incomplete : 0.463532E-06 0.255626E-06 -0.332180E-06 + Pulay + GGA : -0.329898E-02 0.252492E-01 0.373373E+00 + Van der Waals : 0.657460E-05 -0.164912E-04 0.129380E-03 + ---------------------------------------------------------------- + Total forces( 276) : -0.731145E-04 -0.252192E-03 -0.382095E-02 + atom # 277 + Hellmann-Feynman : 0.650262E-05 -0.336368E-01 0.924476E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354970E-08 0.146653E-04 -0.165720E-03 + Hartree pot. SCF incomplete : -0.694150E-07 0.766452E-06 0.875666E-06 + Pulay + GGA : -0.698348E-05 0.333043E-01 -0.908248E-01 + Van der Waals : 0.123676E-06 0.336347E-05 0.120061E-03 + ---------------------------------------------------------------- + Total forces( 277) : -0.423050E-06 -0.313757E-03 0.157799E-02 + atom # 278 + Hellmann-Feynman : -0.426090E-01 -0.246667E-01 -0.144865E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249907E-03 -0.104699E-03 0.596046E-02 + Hartree pot. SCF incomplete : 0.599744E-07 0.319141E-06 -0.240313E-05 + Pulay + GGA : 0.415213E-01 0.240473E-01 0.145447E+02 + Van der Waals : 0.286452E-03 0.106988E-03 -0.883877E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.105114E-02 -0.616876E-03 -0.241417E-01 + atom # 279 + Hellmann-Feynman : -0.736910E-01 -0.358731E-01 0.269874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.829566E-04 0.636929E-06 0.188084E-02 + Hartree pot. SCF incomplete : -0.585097E-07 0.433937E-06 0.122360E-05 + Pulay + GGA : 0.726989E-01 0.355829E-01 -0.269682E+00 + Van der Waals : 0.636732E-04 -0.789195E-05 0.291562E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.101146E-02 -0.297070E-03 0.499029E-02 + atom # 280 + Hellmann-Feynman : 0.250417E-04 -0.328470E-01 -0.178356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141279E-06 -0.187920E-03 -0.627642E-02 + Hartree pot. SCF incomplete : -0.337822E-06 -0.106238E-05 0.134205E-07 + Pulay + GGA : -0.140825E-04 0.316470E-01 0.182716E+01 + Van der Waals : -0.342452E-04 0.149334E-03 -0.582917E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.234825E-04 -0.123962E-02 -0.209667E-01 + atom # 281 + Hellmann-Feynman : -0.580699E-01 0.336754E-01 0.201201E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127449E-04 -0.114443E-04 0.524917E-02 + Hartree pot. SCF incomplete : 0.126397E-06 -0.213854E-06 -0.151479E-05 + Pulay + GGA : 0.555294E-01 -0.322124E-01 -0.201715E+01 + Van der Waals : 0.613292E-04 -0.346490E-04 0.586096E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.249176E-02 0.141668E-02 0.587182E-01 + atom # 282 + Hellmann-Feynman : -0.457469E-01 0.264726E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184345E-03 0.654909E-04 -0.253053E-02 + Hartree pot. SCF incomplete : 0.879117E-07 -0.683662E-07 -0.158476E-05 + Pulay + GGA : 0.442776E-01 -0.256269E-01 -0.145800E+02 + Van der Waals : -0.309783E-04 0.179548E-04 0.884552E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.168452E-02 0.929121E-03 0.276800E-01 + atom # 283 + Hellmann-Feynman : -0.778927E-01 0.449628E-01 -0.117970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.584564E-05 0.384873E-05 0.351116E-04 + Hartree pot. SCF incomplete : -0.360284E-06 0.329962E-06 0.539665E-06 + Pulay + GGA : 0.770138E-01 -0.444625E-01 0.119494E+00 + Van der Waals : 0.335971E-04 -0.201399E-04 0.390086E-04 + ---------------------------------------------------------------- + Total forces( 283) : -0.851530E-03 0.484403E-03 0.159957E-02 + atom # 284 + Hellmann-Feynman : -0.121224E-01 0.454657E-01 -0.249175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240094E-04 -0.117161E-05 -0.143075E-02 + Hartree pot. SCF incomplete : 0.140256E-06 0.503735E-06 -0.480408E-06 + Pulay + GGA : 0.119493E-01 -0.431433E-01 0.219340E+00 + Van der Waals : -0.867044E-05 -0.245862E-05 -0.344888E-02 + ---------------------------------------------------------------- + Total forces( 284) : -0.205618E-03 0.231930E-02 -0.347150E-01 + atom # 285 + Hellmann-Feynman : -0.627227E-01 0.361885E-01 -0.670636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269639E-05 0.181407E-05 -0.222717E-03 + Hartree pot. SCF incomplete : -0.101042E-06 0.427096E-06 0.991804E-06 + Pulay + GGA : 0.617269E-01 -0.356431E-01 0.651486E+00 + Van der Waals : -0.635678E-05 0.278662E-05 -0.289808E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.100494E-02 0.550359E-03 -0.196612E-01 + atom # 286 + Hellmann-Feynman : -0.500180E-01 0.288825E-01 0.413371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169432E-04 0.983269E-05 0.513488E-04 + Hartree pot. SCF incomplete : -0.143647E-06 0.415906E-06 0.138284E-05 + Pulay + GGA : 0.493833E-01 -0.285156E-01 -0.413106E+00 + Van der Waals : 0.209119E-04 -0.129341E-04 -0.297374E-03 + ---------------------------------------------------------------- + Total forces( 286) : -0.630844E-03 0.364290E-03 0.202388E-04 + atom # 287 + Hellmann-Feynman : -0.464743E-01 0.370575E-01 0.448217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136501E-04 0.241981E-05 0.138072E-03 + Hartree pot. SCF incomplete : -0.187209E-06 -0.281255E-06 0.106687E-05 + Pulay + GGA : 0.460343E-01 -0.365588E-01 -0.442767E+00 + Van der Waals : 0.192489E-04 -0.317359E-04 -0.168136E-03 + ---------------------------------------------------------------- + Total forces( 287) : -0.434592E-03 0.469124E-03 0.542127E-02 + atom # 288 + Hellmann-Feynman : -0.487425E-02 0.282452E-02 -0.375888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151213E-04 -0.883977E-05 -0.753157E-04 + Hartree pot. SCF incomplete : 0.275631E-06 0.532341E-07 0.179295E-05 + Pulay + GGA : 0.474058E-02 -0.274773E-02 0.375502E+00 + Van der Waals : -0.407644E-04 0.227183E-04 0.283850E-03 + ---------------------------------------------------------------- + Total forces( 288) : -0.159042E-03 0.907202E-04 -0.175808E-03 + atom # 289 + Hellmann-Feynman : -0.112502E-01 0.652186E-02 0.596093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458743E-04 0.268799E-04 0.260608E-03 + Hartree pot. SCF incomplete : -0.131072E-06 0.172478E-06 0.157676E-05 + Pulay + GGA : 0.114640E-01 -0.661807E-02 -0.586080E+00 + Van der Waals : -0.336870E-04 0.159327E-04 0.376769E-03 + ---------------------------------------------------------------- + Total forces( 289) : 0.134110E-03 -0.532227E-04 0.106515E-01 + atom # 290 + Hellmann-Feynman : -0.204537E-01 0.155544E-01 -0.377159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919810E-05 -0.184815E-04 -0.158495E-03 + Hartree pot. SCF incomplete : -0.746650E-07 -0.326484E-06 -0.426908E-07 + Pulay + GGA : 0.202176E-01 -0.154860E-01 0.373370E+00 + Van der Waals : -0.115340E-04 0.154456E-04 0.129051E-03 + ---------------------------------------------------------------- + Total forces( 290) : -0.256883E-03 0.650092E-04 -0.381888E-02 + atom # 291 + Hellmann-Feynman : -0.291499E-01 0.168229E-01 0.924422E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131963E-04 -0.809230E-05 -0.165748E-03 + Hartree pot. SCF incomplete : -0.710254E-08 0.413960E-06 0.163256E-05 + Pulay + GGA : 0.288528E-01 -0.166417E-01 -0.908200E-01 + Van der Waals : 0.236131E-05 -0.294976E-05 0.120048E-03 + ---------------------------------------------------------------- + Total forces( 291) : -0.281564E-03 0.170622E-03 0.157811E-02 + atom # 292 + Hellmann-Feynman : -0.103070E+00 0.593940E-01 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135328E-03 0.117739E-03 0.615595E-02 + Hartree pot. SCF incomplete : -0.132306E-07 0.136794E-06 -0.324269E-06 + Pulay + GGA : 0.102421E+00 -0.590251E-01 0.142980E+02 + Van der Waals : 0.111464E-04 0.211401E-05 -0.884306E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.772902E-03 0.488917E-03 -0.189890E-01 + atom # 293 + Hellmann-Feynman : -0.678694E-01 -0.459055E-01 0.269888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424370E-04 -0.703573E-04 0.188106E-02 + Hartree pot. SCF incomplete : -0.276198E-06 -0.110200E-05 0.116026E-05 + Pulay + GGA : 0.670881E-01 0.452539E-01 -0.269697E+00 + Van der Waals : 0.249039E-04 0.688757E-04 0.292065E-02 + ---------------------------------------------------------------- + Total forces( 293) : -0.799088E-03 -0.654149E-03 0.499381E-02 + atom # 294 + Hellmann-Feynman : -0.283377E-01 0.162314E-01 -0.178355E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176050E-03 0.120091E-03 -0.627804E-02 + Hartree pot. SCF incomplete : -0.296821E-06 -0.155483E-05 0.160586E-05 + Pulay + GGA : 0.273090E-01 -0.156324E-01 0.182716E+01 + Van der Waals : 0.668488E-04 -0.286713E-04 -0.583067E-01 + ---------------------------------------------------------------- + Total forces( 294) : -0.113819E-02 0.688775E-03 -0.209810E-01 + atom # 295 + Hellmann-Feynman : -0.363259E-01 0.122823E-01 0.195448E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418160E-04 0.211971E-03 0.523867E-02 + Hartree pot. SCF incomplete : -0.178427E-06 0.245969E-06 -0.165205E-05 + Pulay + GGA : 0.351510E-01 -0.123630E-01 -0.196147E+01 + Van der Waals : 0.517815E-04 -0.170264E-04 0.585978E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.116512E-02 0.114486E-03 0.568515E-01 + atom # 296 + Hellmann-Feynman : -0.635991E-01 -0.123543E+00 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156560E-03 0.194798E-03 -0.252163E-02 + Hartree pot. SCF incomplete : -0.235712E-06 -0.331758E-06 -0.180553E-05 + Pulay + GGA : 0.616595E-01 0.119346E+00 -0.142752E+02 + Van der Waals : -0.575457E-04 0.473032E-05 0.884579E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.184084E-02 -0.399763E-02 0.144278E-01 + atom # 297 + Hellmann-Feynman : -0.139663E-01 0.983999E-01 -0.755999E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.629284E-06 -0.758089E-05 0.262716E-04 + Hartree pot. SCF incomplete : -0.109349E-06 0.602475E-06 0.889759E-07 + Pulay + GGA : 0.135852E-01 -0.976764E-01 0.788759E-01 + Van der Waals : 0.468917E-05 -0.637750E-04 0.350173E-05 + ---------------------------------------------------------------- + Total forces( 297) : -0.377132E-03 0.652740E-03 0.330595E-02 + atom # 298 + Hellmann-Feynman : 0.255605E-01 -0.147407E-01 -0.180874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299232E-05 -0.182494E-05 -0.142494E-02 + Hartree pot. SCF incomplete : -0.106773E-06 -0.532063E-07 -0.608408E-06 + Pulay + GGA : -0.234279E-01 0.134669E-01 0.154019E+00 + Van der Waals : -0.292705E-05 0.218030E-05 -0.345326E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.213256E-02 -0.127347E-02 -0.317343E-01 + atom # 299 + Hellmann-Feynman : -0.134847E-01 0.323361E-01 -0.679649E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933169E-05 0.145170E-05 -0.219611E-03 + Hartree pot. SCF incomplete : -0.417237E-08 -0.243699E-06 -0.633280E-06 + Pulay + GGA : 0.128995E-01 -0.314699E-01 0.659888E+00 + Van der Waals : -0.136527E-04 0.605534E-05 -0.335630E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.608192E-03 0.873444E-03 -0.203169E-01 + atom # 300 + Hellmann-Feynman : -0.420331E-01 0.619335E-01 0.546369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542316E-05 -0.149094E-04 0.529475E-04 + Hartree pot. SCF incomplete : -0.633745E-07 0.296631E-06 -0.107746E-05 + Pulay + GGA : 0.410832E-01 -0.619090E-01 -0.544862E+00 + Van der Waals : 0.140273E-06 -0.167782E-04 -0.374138E-03 + ---------------------------------------------------------------- + Total forces( 300) : -0.955250E-03 -0.681401E-05 0.118521E-02 + atom # 301 + Hellmann-Feynman : 0.376257E-01 -0.217172E-01 0.428971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888119E-05 -0.481984E-05 0.139475E-03 + Hartree pot. SCF incomplete : 0.143941E-06 -0.155539E-06 0.127064E-05 + Pulay + GGA : -0.368704E-01 0.212804E-01 -0.423380E+00 + Van der Waals : -0.903382E-04 0.518116E-04 -0.152445E-03 + ---------------------------------------------------------------- + Total forces( 301) : 0.674028E-03 -0.389982E-03 0.557967E-02 + atom # 302 + Hellmann-Feynman : 0.377823E-02 0.882072E-01 -0.405058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220166E-05 -0.419096E-05 -0.731804E-04 + Hartree pot. SCF incomplete : -0.273983E-06 -0.650639E-06 -0.890488E-06 + Pulay + GGA : -0.428287E-02 -0.873532E-01 0.404663E+00 + Van der Waals : 0.695841E-06 -0.361811E-04 0.289476E-03 + ---------------------------------------------------------------- + Total forces( 302) : -0.506421E-03 0.812903E-03 -0.179591E-03 + atom # 303 + Hellmann-Feynman : 0.527551E-01 0.128213E+00 0.614808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202569E-05 -0.226055E-04 0.175300E-03 + Hartree pot. SCF incomplete : -0.170149E-05 -0.376182E-06 -0.530493E-06 + Pulay + GGA : -0.519255E-01 -0.125978E+00 -0.605378E+00 + Van der Waals : -0.552193E-04 -0.584124E-04 0.520249E-03 + ---------------------------------------------------------------- + Total forces( 303) : 0.774723E-03 0.215377E-02 0.101248E-01 + atom # 304 + Hellmann-Feynman : -0.363344E-01 0.209872E-01 -0.429523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.329913E-05 0.174983E-05 -0.185874E-03 + Hartree pot. SCF incomplete : -0.175825E-07 0.294670E-07 0.152909E-06 + Pulay + GGA : 0.364253E-01 -0.210410E-01 0.426361E+00 + Van der Waals : -0.520020E-04 0.271800E-04 0.182040E-03 + ---------------------------------------------------------------- + Total forces( 304) : 0.355845E-04 -0.248617E-04 -0.316540E-02 + atom # 305 + Hellmann-Feynman : -0.186296E-01 0.496501E-01 0.211741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318185E-04 0.171861E-05 -0.148130E-03 + Hartree pot. SCF incomplete : -0.122845E-05 -0.224317E-06 -0.232253E-06 + Pulay + GGA : 0.188506E-01 -0.489542E-01 -0.208321E+00 + Van der Waals : 0.110012E-04 -0.402478E-04 0.328874E-04 + ---------------------------------------------------------------- + Total forces( 305) : 0.198968E-03 0.657169E-03 0.330485E-02 + atom # 306 + Hellmann-Feynman : 0.109891E+00 0.837089E-01 -0.141726E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640508E-03 0.494491E-03 0.586834E-02 + Hartree pot. SCF incomplete : 0.707049E-06 -0.806792E-07 -0.940387E-06 + Pulay + GGA : -0.109556E+00 -0.860417E-01 0.142366E+02 + Van der Waals : -0.177432E-03 -0.165866E-03 -0.883756E-01 + ---------------------------------------------------------------- + Total forces( 306) : 0.798190E-03 -0.200423E-02 -0.184928E-01 + atom # 307 + Hellmann-Feynman : -0.229061E-01 0.131777E-01 0.160943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.452701E-04 -0.250738E-04 0.185243E-02 + Hartree pot. SCF incomplete : -0.280935E-05 -0.143758E-05 0.914054E-06 + Pulay + GGA : 0.227300E-01 -0.130443E-01 -0.163740E+00 + Van der Waals : -0.426242E-04 0.228166E-04 0.307688E-02 + ---------------------------------------------------------------- + Total forces( 307) : -0.176278E-03 0.129755E-03 0.213355E-02 + atom # 308 + Hellmann-Feynman : -0.136995E-01 -0.939261E-02 -0.192298E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.576006E-03 0.497507E-03 -0.636870E-02 + Hartree pot. SCF incomplete : 0.113897E-05 -0.136225E-05 0.172066E-05 + Pulay + GGA : 0.150027E-01 0.959386E-02 0.196880E+01 + Van der Waals : -0.845585E-04 0.119767E-03 -0.583150E-01 + ---------------------------------------------------------------- + Total forces( 308) : 0.643748E-03 0.817158E-03 -0.188574E-01 + atom # 309 + Hellmann-Feynman : -0.148796E+00 -0.857150E-01 0.186549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267653E-03 0.135605E-03 0.535508E-02 + Hartree pot. SCF incomplete : -0.285369E-06 -0.155994E-06 -0.208214E-05 + Pulay + GGA : 0.143265E+00 0.825200E-01 -0.187686E+01 + Van der Waals : 0.637804E-04 -0.854086E-05 0.585771E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.519944E-02 -0.306816E-02 0.525637E-01 + atom # 310 + Hellmann-Feynman : -0.942018E-01 -0.125643E+00 0.144371E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.475854E-03 0.262984E-03 -0.171166E-02 + Hartree pot. SCF incomplete : -0.662232E-06 -0.447588E-06 -0.165851E-05 + Pulay + GGA : 0.911644E-01 0.120832E+00 -0.145005E+02 + Van der Waals : -0.873991E-04 -0.973489E-05 0.884812E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.264962E-02 -0.455849E-02 0.233517E-01 + atom # 311 + Hellmann-Feynman : -0.468230E-01 -0.270388E-01 -0.589931E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104541E-04 0.649180E-05 0.354141E-04 + Hartree pot. SCF incomplete : 0.936262E-07 0.527433E-06 0.750221E-06 + Pulay + GGA : 0.463477E-01 0.267565E-01 0.611810E-01 + Van der Waals : 0.433033E-04 0.249939E-04 0.181882E-04 + ---------------------------------------------------------------- + Total forces( 311) : -0.421522E-03 -0.250269E-03 0.224218E-02 + atom # 312 + Hellmann-Feynman : -0.491171E-01 0.297169E-01 -0.138352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189336E-05 0.633081E-05 -0.145861E-02 + Hartree pot. SCF incomplete : -0.523097E-07 -0.373785E-06 -0.706782E-06 + Pulay + GGA : 0.471225E-01 -0.280774E-01 0.112557E+00 + Van der Waals : -0.245405E-06 -0.354373E-06 -0.345168E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.199306E-02 0.164503E-02 -0.307064E-01 + atom # 313 + Hellmann-Feynman : -0.576460E-01 -0.404749E-01 -0.724703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102455E-04 -0.726290E-06 -0.219000E-03 + Hartree pot. SCF incomplete : -0.155546E-06 -0.374771E-06 0.597038E-06 + Pulay + GGA : 0.557832E-01 0.413738E-01 0.702431E+00 + Van der Waals : 0.100529E-04 -0.265968E-06 -0.301425E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.184268E-02 0.897476E-03 -0.227921E-01 + atom # 314 + Hellmann-Feynman : -0.833507E-01 -0.481264E-01 0.576202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104000E-04 0.599718E-05 0.553629E-04 + Hartree pot. SCF incomplete : -0.159711E-06 0.211509E-06 0.852816E-07 + Pulay + GGA : 0.834801E-01 0.482026E-01 -0.574217E+00 + Van der Waals : 0.187718E-04 0.107478E-04 -0.359685E-03 + ---------------------------------------------------------------- + Total forces( 314) : 0.158422E-03 0.931586E-04 0.168067E-02 + atom # 315 + Hellmann-Feynman : -0.205318E-01 0.564552E-02 0.444070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120917E-04 0.711482E-05 0.153778E-03 + Hartree pot. SCF incomplete : 0.147510E-06 0.482204E-06 0.109757E-05 + Pulay + GGA : 0.201824E-01 -0.538391E-02 -0.438580E+00 + Van der Waals : 0.398526E-04 -0.373551E-05 -0.181845E-03 + ---------------------------------------------------------------- + Total forces( 315) : -0.321460E-03 0.265472E-03 0.546373E-02 + atom # 316 + Hellmann-Feynman : -0.401713E-01 -0.773510E-01 -0.464397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370908E-05 0.706055E-05 -0.759309E-04 + Hartree pot. SCF incomplete : -0.528230E-07 0.111316E-05 0.136913E-05 + Pulay + GGA : 0.401534E-01 0.770608E-01 0.463720E+00 + Van der Waals : 0.331138E-04 0.454816E-04 0.357846E-03 + ---------------------------------------------------------------- + Total forces( 316) : 0.189035E-04 -0.236537E-03 -0.394218E-03 + atom # 317 + Hellmann-Feynman : 0.463701E-01 0.267506E-01 0.712233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187143E-04 0.113227E-04 0.212075E-03 + Hartree pot. SCF incomplete : -0.904199E-06 0.288492E-07 0.188871E-05 + Pulay + GGA : -0.471945E-01 -0.271996E-01 -0.707126E+00 + Van der Waals : -0.365244E-04 -0.190341E-04 0.503683E-03 + ---------------------------------------------------------------- + Total forces( 317) : -0.843115E-03 -0.456763E-03 0.582470E-02 + atom # 318 + Hellmann-Feynman : -0.211051E-01 -0.752363E-01 -0.511494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120143E-04 0.215309E-04 -0.177017E-03 + Hartree pot. SCF incomplete : 0.637329E-07 0.365431E-06 -0.110342E-06 + Pulay + GGA : 0.199253E-01 0.740754E-01 0.506395E+00 + Van der Waals : -0.358000E-05 0.139477E-04 0.176333E-03 + ---------------------------------------------------------------- + Total forces( 318) : -0.119532E-02 -0.112504E-02 -0.509963E-02 + atom # 319 + Hellmann-Feynman : -0.354419E-01 -0.179352E+00 0.111502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185403E-04 -0.249949E-04 -0.141971E-03 + Hartree pot. SCF incomplete : -0.381700E-06 0.101044E-05 0.214686E-05 + Pulay + GGA : 0.350513E-01 0.178192E+00 -0.113768E+00 + Van der Waals : 0.711512E-05 0.121384E-03 0.106421E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.402392E-03 -0.106262E-02 -0.229986E-02 + atom # 320 + Hellmann-Feynman : -0.221877E-01 -0.128915E-01 -0.141404E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337515E-03 0.240950E-03 0.568263E-02 + Hartree pot. SCF incomplete : -0.389897E-06 -0.321454E-06 -0.553356E-06 + Pulay + GGA : 0.160898E-01 0.938077E-02 0.142053E+02 + Van der Waals : 0.117411E-03 0.185084E-04 -0.883099E-01 + ---------------------------------------------------------------- + Total forces( 320) : -0.564339E-02 -0.325160E-02 -0.177952E-01 + atom # 321 + Hellmann-Feynman : 0.811030E-01 0.940412E-01 0.234578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396793E-04 0.104855E-03 0.191959E-02 + Hartree pot. SCF incomplete : 0.949628E-06 -0.997893E-06 0.646472E-06 + Pulay + GGA : -0.815355E-01 -0.941749E-01 -0.236638E+00 + Van der Waals : -0.682054E-04 -0.548581E-04 0.294217E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.460085E-03 -0.846930E-04 0.280228E-02 + atom # 322 + Hellmann-Feynman : 0.470923E-01 0.445666E-01 -0.214468E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256653E-03 0.745734E-03 -0.673364E-02 + Hartree pot. SCF incomplete : 0.115994E-05 0.779965E-06 0.159359E-05 + Pulay + GGA : -0.520819E-01 -0.499678E-01 0.218473E+01 + Van der Waals : -0.294506E-04 0.273465E-03 -0.581546E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.527454E-02 -0.438120E-02 -0.248330E-01 + atom # 323 + Hellmann-Feynman : -0.765699E-02 -0.373744E-01 0.195444E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179124E-03 -0.170317E-03 0.523888E-02 + Hartree pot. SCF incomplete : -0.105577E-06 -0.254905E-06 -0.185794E-05 + Pulay + GGA : 0.700291E-02 0.363918E-01 -0.196143E+01 + Van der Waals : 0.495091E-04 -0.151495E-04 0.585951E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.425559E-03 -0.116829E-02 0.568488E-01 + atom # 324 + Hellmann-Feynman : -0.156050E+00 -0.185630E-01 0.144370E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.501341E-03 0.218919E-03 -0.171192E-02 + Hartree pot. SCF incomplete : -0.938144E-06 -0.336363E-06 -0.170976E-05 + Pulay + GGA : 0.150366E+00 0.183351E-01 -0.145004E+02 + Van der Waals : -0.918709E-04 -0.227894E-05 0.884822E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.527532E-02 -0.115637E-04 0.233502E-01 + atom # 325 + Hellmann-Feynman : 0.782306E-01 -0.613046E-01 -0.756173E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.708063E-05 0.394416E-05 0.258856E-04 + Hartree pot. SCF incomplete : -0.622249E-06 0.202064E-06 0.213722E-05 + Pulay + GGA : -0.777879E-01 0.606022E-01 0.788923E-01 + Van der Waals : -0.516324E-04 0.360433E-04 0.237617E-05 + ---------------------------------------------------------------- + Total forces( 325) : 0.383333E-03 -0.662236E-03 0.330540E-02 + atom # 326 + Hellmann-Feynman : 0.117050E-02 -0.573544E-01 -0.138318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.647836E-05 -0.162726E-05 -0.145859E-02 + Hartree pot. SCF incomplete : -0.710404E-08 -0.240916E-06 -0.926716E-06 + Pulay + GGA : -0.711336E-03 0.547444E-01 0.112524E+00 + Van der Waals : -0.127144E-06 0.921655E-07 -0.345165E-02 + ---------------------------------------------------------------- + Total forces( 326) : 0.465505E-03 -0.261170E-02 -0.307050E-01 + atom # 327 + Hellmann-Feynman : -0.638751E-01 -0.297188E-01 -0.724691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428705E-05 0.970049E-05 -0.218934E-03 + Hartree pot. SCF incomplete : -0.421719E-06 -0.322950E-07 0.919746E-06 + Pulay + GGA : 0.637472E-01 0.276114E-01 0.702420E+00 + Van der Waals : 0.451829E-05 0.911094E-05 -0.301647E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.119536E-03 -0.208868E-02 -0.227906E-01 + atom # 328 + Hellmann-Feynman : 0.326152E-01 -0.673878E-01 0.546361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156533E-04 0.244722E-05 0.523693E-04 + Hartree pot. SCF incomplete : -0.421627E-06 -0.110594E-06 0.130124E-05 + Pulay + GGA : -0.330701E-01 0.665546E-01 -0.544857E+00 + Van der Waals : -0.132544E-04 0.834038E-05 -0.373090E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.484208E-03 -0.822569E-03 0.118485E-02 + atom # 329 + Hellmann-Feynman : -0.538000E-02 -0.205977E-01 0.444058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210536E-06 -0.138149E-04 0.153723E-03 + Hartree pot. SCF incomplete : -0.732506E-06 -0.174332E-06 0.755334E-06 + Pulay + GGA : 0.543278E-02 0.201656E-01 -0.438567E+00 + Van der Waals : 0.175311E-04 0.358201E-04 -0.181511E-03 + ---------------------------------------------------------------- + Total forces( 329) : 0.693668E-04 -0.410226E-03 0.546319E-02 + atom # 330 + Hellmann-Feynman : -0.870598E-01 0.390578E-02 -0.464395E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.821550E-05 -0.373836E-06 -0.758447E-04 + Hartree pot. SCF incomplete : 0.921059E-06 -0.105186E-05 0.131959E-05 + Pulay + GGA : 0.868000E-01 -0.377634E-02 0.463718E+00 + Van der Waals : 0.554476E-04 0.577911E-05 0.357644E-03 + ---------------------------------------------------------------- + Total forces( 330) : -0.195302E-03 0.133792E-03 -0.393660E-03 + atom # 331 + Hellmann-Feynman : 0.137422E+00 -0.183826E-01 0.614813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193359E-04 0.139504E-04 0.174523E-03 + Hartree pot. SCF incomplete : -0.241180E-07 -0.354069E-06 0.211249E-05 + Pulay + GGA : -0.135095E+00 0.180236E-01 -0.605385E+00 + Van der Waals : -0.711428E-04 -0.172916E-04 0.517674E-03 + ---------------------------------------------------------------- + Total forces( 331) : 0.223658E-02 -0.362737E-03 0.101221E-01 + atom # 332 + Hellmann-Feynman : -0.757304E-01 0.193637E-01 -0.511509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128029E-04 -0.218352E-04 -0.177162E-03 + Hartree pot. SCF incomplete : -0.482393E-06 -0.474157E-06 0.359715E-07 + Pulay + GGA : 0.741349E-01 -0.198018E-01 0.506410E+00 + Van der Waals : 0.118631E-04 -0.827357E-05 0.178123E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.157131E-02 -0.468599E-03 -0.509831E-02 + atom # 333 + Hellmann-Feynman : -0.173038E+00 0.589867E-01 0.111503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306368E-04 -0.420887E-05 -0.142170E-03 + Hartree pot. SCF incomplete : 0.115604E-05 -0.222145E-05 0.134988E-05 + Pulay + GGA : 0.171831E+00 -0.587282E-01 -0.113769E+00 + Van der Waals : 0.107950E-03 -0.495028E-04 0.107068E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.112923E-02 0.202486E-03 -0.229988E-02 + atom # 334 + Hellmann-Feynman : 0.127490E+00 0.532204E-01 -0.141727E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.718516E-03 0.369445E-03 0.587426E-02 + Hartree pot. SCF incomplete : -0.152486E-07 -0.460752E-08 -0.615681E-06 + Pulay + GGA : -0.129342E+00 -0.517495E-01 0.142367E+02 + Van der Waals : -0.221104E-03 -0.136614E-03 -0.883883E-01 + ---------------------------------------------------------------- + Total forces( 334) : -0.135446E-02 0.170372E-02 -0.185235E-01 + atom # 335 + Hellmann-Feynman : 0.122062E+00 0.231691E-01 0.234570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109524E-03 -0.163354E-04 0.191891E-02 + Hartree pot. SCF incomplete : -0.125041E-05 0.292533E-05 0.129672E-05 + Pulay + GGA : -0.122427E+00 -0.234151E-01 -0.236632E+00 + Van der Waals : -0.764875E-04 -0.295808E-04 0.294610E-02 + ---------------------------------------------------------------- + Total forces( 335) : -0.333528E-03 -0.289024E-03 0.280375E-02 + atom # 336 + Hellmann-Feynman : 0.623283E-01 0.182405E-01 -0.214471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512946E-03 -0.553645E-03 -0.671518E-02 + Hartree pot. SCF incomplete : -0.498192E-06 0.137269E-05 -0.602770E-07 + Pulay + GGA : -0.694886E-01 -0.198785E-01 0.218477E+01 + Van der Waals : 0.189378E-03 -0.829618E-04 -0.581676E-01 + ---------------------------------------------------------------- + Total forces( 336) : -0.645844E-02 -0.227317E-02 -0.248278E-01 + atom # 337 + Hellmann-Feynman : -0.575937E-01 -0.340719E-01 0.191677E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205022E-03 -0.214162E-03 0.520910E-02 + Hartree pot. SCF incomplete : -0.384995E-06 0.201637E-06 -0.190416E-05 + Pulay + GGA : 0.548705E-01 0.339755E-01 -0.192705E+01 + Van der Waals : 0.445326E-04 -0.968082E-05 0.585672E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.247403E-02 -0.320026E-03 0.534869E-01 + atom # 338 + Hellmann-Feynman : -0.133257E+00 -0.202535E-01 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500109E-03 -0.139308E-03 -0.140246E-02 + Hartree pot. SCF incomplete : -0.695471E-06 0.134768E-06 -0.151854E-05 + Pulay + GGA : 0.127832E+00 0.198274E-01 -0.145184E+02 + Van der Waals : -0.914473E-04 0.295769E-04 0.885090E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.501695E-02 -0.535678E-03 0.263528E-01 + atom # 339 + Hellmann-Feynman : 0.895154E-02 -0.117137E+00 -0.150807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.483201E-05 0.308667E-05 0.292888E-04 + Hartree pot. SCF incomplete : 0.147003E-05 0.119094E-05 -0.180135E-06 + Pulay + GGA : -0.884914E-02 0.116867E+00 0.152055E+00 + Van der Waals : 0.642745E-05 0.486320E-04 0.813251E-04 + ---------------------------------------------------------------- + Total forces( 339) : 0.105461E-03 -0.217472E-03 0.135828E-02 + atom # 340 + Hellmann-Feynman : -0.113485E-01 -0.672469E-02 -0.235286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198532E-04 0.152189E-04 -0.143467E-02 + Hartree pot. SCF incomplete : -0.860786E-07 0.894207E-07 -0.781185E-06 + Pulay + GGA : 0.111401E-01 0.776801E-02 0.204600E+00 + Van der Waals : -0.667640E-05 -0.456206E-05 -0.344236E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.235007E-03 0.105407E-02 -0.355636E-01 + atom # 341 + Hellmann-Feynman : -0.547647E-01 -0.323772E-01 -0.686177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233474E-04 0.174579E-04 -0.235757E-03 + Hartree pot. SCF incomplete : -0.198176E-06 0.230839E-06 0.253978E-06 + Pulay + GGA : 0.533364E-01 0.314376E-01 0.665843E+00 + Van der Waals : 0.146805E-04 0.291861E-05 -0.310745E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.143718E-02 -0.918937E-03 -0.208806E-01 + atom # 342 + Hellmann-Feynman : 0.303859E-02 -0.735372E-01 0.423057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.993755E-06 0.834980E-05 0.739876E-04 + Hartree pot. SCF incomplete : 0.116468E-05 0.107810E-05 -0.141035E-05 + Pulay + GGA : -0.295163E-02 0.728852E-01 -0.423217E+00 + Van der Waals : 0.650773E-05 0.228053E-04 -0.309720E-03 + ---------------------------------------------------------------- + Total forces( 342) : 0.956328E-04 -0.619775E-03 -0.396475E-03 + atom # 343 + Hellmann-Feynman : 0.170963E-01 0.181038E-02 0.431793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107739E-04 0.938611E-05 0.125394E-03 + Hartree pot. SCF incomplete : -0.133847E-05 0.221042E-06 0.880513E-06 + Pulay + GGA : -0.168567E-01 -0.109575E-02 -0.426948E+00 + Van der Waals : 0.114167E-04 -0.604250E-04 -0.129343E-03 + ---------------------------------------------------------------- + Total forces( 343) : 0.260489E-03 0.663804E-03 0.484182E-02 + atom # 344 + Hellmann-Feynman : 0.232120E-01 -0.884718E-01 -0.486100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102519E-04 0.190218E-04 -0.784161E-04 + Hartree pot. SCF incomplete : 0.191573E-06 0.416991E-06 -0.168264E-06 + Pulay + GGA : -0.227241E-01 0.877196E-01 0.485079E+00 + Van der Waals : -0.119996E-06 0.344227E-04 0.334446E-03 + ---------------------------------------------------------------- + Total forces( 344) : 0.498239E-03 -0.698275E-03 -0.765243E-03 + atom # 345 + Hellmann-Feynman : 0.515093E-01 -0.361171E-01 0.780267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137837E-04 -0.227811E-04 0.177162E-03 + Hartree pot. SCF incomplete : -0.400327E-06 -0.284585E-06 0.197117E-05 + Pulay + GGA : -0.504407E-01 0.354531E-01 -0.770468E+00 + Van der Waals : 0.746183E-04 -0.385136E-04 0.468307E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.112902E-02 -0.725598E-03 0.104460E-01 + atom # 346 + Hellmann-Feynman : -0.647372E-01 -0.134156E-01 -0.473101E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243452E-05 0.167171E-05 -0.157376E-03 + Hartree pot. SCF incomplete : -0.128094E-05 -0.718051E-07 0.920692E-07 + Pulay + GGA : 0.638638E-01 0.142384E-01 0.468255E+00 + Van der Waals : 0.710922E-04 -0.482956E-04 0.140623E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.801161E-03 0.776132E-03 -0.486255E-02 + atom # 347 + Hellmann-Feynman : -0.683547E-03 -0.387059E-01 0.132249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155003E-04 0.234809E-04 -0.179752E-03 + Hartree pot. SCF incomplete : -0.264294E-06 0.557345E-06 0.442035E-06 + Pulay + GGA : 0.468596E-03 0.383344E-01 -0.132716E+00 + Van der Waals : 0.866532E-05 -0.299528E-04 0.140290E-03 + ---------------------------------------------------------------- + Total forces( 347) : -0.222051E-03 -0.377505E-03 -0.506423E-03 + atom # 348 + Hellmann-Feynman : 0.101553E+00 -0.665173E-01 -0.142348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444065E-04 -0.212393E-02 0.928350E-02 + Hartree pot. SCF incomplete : 0.309403E-07 0.111628E-06 -0.128941E-05 + Pulay + GGA : -0.983137E-01 0.693424E-01 0.142965E+02 + Van der Waals : 0.859643E-03 -0.292910E-03 -0.877555E-01 + ---------------------------------------------------------------- + Total forces( 348) : 0.414355E-02 0.408284E-03 -0.168383E-01 + atom # 349 + Hellmann-Feynman : 0.151377E+00 0.205168E-01 0.322582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733676E-04 0.166933E-04 0.171320E-02 + Hartree pot. SCF incomplete : 0.728866E-07 0.322413E-06 0.100936E-05 + Pulay + GGA : -0.149064E+00 -0.192359E-01 -0.319087E+00 + Van der Waals : 0.111687E-03 -0.148788E-03 0.291660E-02 + ---------------------------------------------------------------- + Total forces( 349) : 0.235198E-02 0.114915E-02 0.812533E-02 + atom # 350 + Hellmann-Feynman : 0.212149E+00 -0.330228E-01 -0.198192E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150435E-02 -0.189913E-02 -0.730257E-02 + Hartree pot. SCF incomplete : 0.769494E-06 0.963334E-06 -0.353711E-06 + Pulay + GGA : -0.205008E+00 0.359000E-01 0.203670E+01 + Van der Waals : 0.163148E-02 -0.655486E-03 -0.563686E-01 + ---------------------------------------------------------------- + Total forces( 350) : 0.102775E-01 0.323577E-03 -0.889784E-02 + atom # 351 + Hellmann-Feynman : 0.302707E-01 -0.173379E-01 0.182515E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670956E-04 -0.573904E-04 0.536264E-02 + Hartree pot. SCF incomplete : 0.122665E-07 -0.233763E-07 -0.159583E-05 + Pulay + GGA : -0.298881E-01 0.171143E-01 -0.183550E+01 + Van der Waals : 0.323419E-04 -0.179994E-04 0.585917E-01 + ---------------------------------------------------------------- + Total forces( 351) : 0.482069E-03 -0.298979E-03 0.536081E-01 + atom # 352 + Hellmann-Feynman : -0.480578E-01 0.278563E-01 0.145225E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331307E-03 -0.231948E-03 -0.192192E-02 + Hartree pot. SCF incomplete : -0.294364E-06 0.219566E-06 -0.159519E-05 + Pulay + GGA : 0.458962E-01 -0.266069E-01 -0.145822E+02 + Van der Waals : -0.672272E-04 0.390892E-04 0.884685E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.189786E-02 0.105675E-02 0.268144E-01 + atom # 353 + Hellmann-Feynman : -0.372362E-02 0.217158E-02 -0.822525E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108492E-04 0.659835E-05 0.489913E-04 + Hartree pot. SCF incomplete : 0.448241E-06 -0.148218E-05 -0.468216E-07 + Pulay + GGA : 0.366071E-02 -0.214006E-02 0.849008E-01 + Van der Waals : 0.176815E-04 -0.942785E-05 -0.165647E-04 + ---------------------------------------------------------------- + Total forces( 353) : -0.556245E-04 0.272107E-04 0.268063E-02 + atom # 354 + Hellmann-Feynman : -0.333106E-01 -0.332554E-01 -0.249216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130045E-04 -0.203205E-04 -0.143081E-02 + Hartree pot. SCF incomplete : -0.121912E-06 0.229891E-06 -0.955172E-06 + Pulay + GGA : 0.313484E-01 0.318798E-01 0.219382E+00 + Van der Waals : 0.604786E-05 -0.631402E-05 -0.344887E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.194327E-02 -0.140196E-02 -0.347146E-01 + atom # 355 + Hellmann-Feynman : 0.420268E-01 -0.242872E-01 -0.662029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166477E-04 -0.941467E-05 -0.237941E-03 + Hartree pot. SCF incomplete : 0.257020E-07 0.827289E-07 0.377859E-07 + Pulay + GGA : -0.408370E-01 0.235704E-01 0.640821E+00 + Van der Waals : -0.145015E-04 0.817917E-05 -0.335847E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.119201E-02 -0.717991E-03 -0.217824E-01 + atom # 356 + Hellmann-Feynman : 0.851954E-01 -0.491775E-01 0.413956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.791489E-05 -0.468886E-05 0.338829E-04 + Hartree pot. SCF incomplete : 0.216377E-06 -0.106642E-05 -0.978532E-06 + Pulay + GGA : -0.844501E-01 0.487501E-01 -0.413355E+00 + Van der Waals : -0.520237E-04 0.314128E-04 -0.285648E-03 + ---------------------------------------------------------------- + Total forces( 356) : 0.701474E-03 -0.401769E-03 0.347802E-03 + atom # 357 + Hellmann-Feynman : -0.884070E-02 -0.587846E-01 0.448206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487609E-05 -0.128328E-04 0.138052E-03 + Hartree pot. SCF incomplete : -0.126734E-05 -0.321296E-06 0.649688E-06 + Pulay + GGA : 0.863054E-02 0.581551E-01 -0.442756E+00 + Van der Waals : 0.187693E-04 0.342427E-04 -0.167730E-03 + ---------------------------------------------------------------- + Total forces( 357) : -0.187774E-03 -0.608464E-03 0.542155E-02 + atom # 358 + Hellmann-Feynman : -0.139483E-01 0.804656E-02 -0.385420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136458E-04 -0.808207E-05 -0.720194E-04 + Hartree pot. SCF incomplete : 0.238248E-07 -0.307325E-06 0.533682E-07 + Pulay + GGA : 0.142077E-01 -0.819663E-02 0.384451E+00 + Van der Waals : 0.243494E-04 -0.131562E-04 0.289908E-03 + ---------------------------------------------------------------- + Total forces( 358) : 0.297414E-03 -0.171614E-03 -0.751178E-03 + atom # 359 + Hellmann-Feynman : -0.297269E-02 0.173042E-02 0.628857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111058E-04 -0.590456E-05 0.243489E-03 + Hartree pot. SCF incomplete : -0.220989E-06 -0.266717E-05 0.143553E-06 + Pulay + GGA : 0.292787E-02 -0.167355E-02 -0.619365E+00 + Van der Waals : 0.388400E-04 -0.188733E-04 0.409783E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.490435E-05 0.294293E-04 0.101461E-01 + atom # 360 + Hellmann-Feynman : -0.323804E-02 -0.254806E-01 -0.377175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201395E-04 0.523092E-06 -0.158255E-03 + Hartree pot. SCF incomplete : -0.983831E-06 -0.255839E-06 -0.272003E-06 + Pulay + GGA : 0.329888E-02 0.252447E-01 0.373384E+00 + Van der Waals : -0.626701E-05 -0.166695E-04 0.129336E-03 + ---------------------------------------------------------------- + Total forces( 360) : 0.737341E-04 -0.252254E-03 -0.382047E-02 + atom # 361 + Hellmann-Feynman : 0.298221E-01 -0.172030E-01 0.109082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212956E-04 -0.130828E-04 -0.178736E-03 + Hartree pot. SCF incomplete : 0.123884E-07 -0.129634E-06 0.321544E-06 + Pulay + GGA : -0.282591E-01 0.163121E-01 -0.107520E+00 + Van der Waals : -0.376829E-04 0.229505E-04 0.733759E-04 + ---------------------------------------------------------------- + Total forces( 361) : 0.154670E-02 -0.881182E-03 0.145648E-02 + atom # 362 + Hellmann-Feynman : 0.425802E-01 -0.246628E-01 -0.144864E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250212E-03 -0.104666E-03 0.596038E-02 + Hartree pot. SCF incomplete : -0.257501E-06 0.300569E-06 -0.219753E-05 + Pulay + GGA : -0.415159E-01 0.240425E-01 0.145447E+02 + Van der Waals : -0.183603E-03 0.109155E-03 -0.883990E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.113058E-02 -0.615474E-03 -0.241504E-01 + atom # 363 + Hellmann-Feynman : 0.736687E-01 -0.358736E-01 0.269875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828712E-04 0.631963E-06 0.188088E-02 + Hartree pot. SCF incomplete : 0.146620E-06 0.877136E-06 0.114063E-05 + Pulay + GGA : -0.726853E-01 0.355825E-01 -0.269685E+00 + Van der Waals : -0.628069E-04 -0.660790E-05 0.291741E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.100361E-02 -0.296160E-03 0.498854E-02 + atom # 364 + Hellmann-Feynman : 0.305443E-01 -0.177222E-01 -0.184940E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118465E-02 -0.665097E-03 -0.721042E-02 + Hartree pot. SCF incomplete : 0.349514E-06 -0.699797E-06 -0.590288E-06 + Pulay + GGA : -0.282622E-01 0.164103E-01 0.189766E+01 + Van der Waals : 0.793554E-04 -0.382425E-04 -0.583073E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.354643E-02 -0.201600E-02 -0.172602E-01 + atom # 365 + Hellmann-Feynman : 0.591373E-05 0.350967E-01 0.182514E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274075E-08 0.586649E-04 0.536258E-02 + Hartree pot. SCF incomplete : 0.140262E-06 -0.135031E-06 -0.150536E-05 + Pulay + GGA : -0.602578E-05 -0.346580E-01 -0.183548E+01 + Van der Waals : 0.401992E-04 -0.316510E-04 0.585933E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.402247E-04 0.465550E-03 0.536077E-01 + atom # 366 + Hellmann-Feynman : 0.457536E-01 0.264721E-01 0.145218E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184308E-03 0.654776E-04 -0.253060E-02 + Hartree pot. SCF incomplete : -0.765853E-07 -0.671698E-07 -0.150120E-05 + Pulay + GGA : -0.442846E-01 -0.256265E-01 -0.145800E+02 + Van der Waals : -0.414321E-04 0.177468E-04 0.884563E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.161179E-02 0.928686E-03 0.276803E-01 + atom # 367 + Hellmann-Feynman : -0.411045E-05 -0.431958E-02 -0.822516E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346852E-08 -0.121340E-04 0.490012E-04 + Hartree pot. SCF incomplete : 0.278215E-06 0.192008E-06 0.179803E-05 + Pulay + GGA : 0.332350E-05 0.424108E-02 0.848975E-01 + Van der Waals : -0.366049E-07 0.194513E-04 -0.164585E-04 + ---------------------------------------------------------------- + Total forces( 367) : -0.541863E-06 -0.709878E-04 0.268026E-02 + atom # 368 + Hellmann-Feynman : -0.436469E-05 0.147825E-04 -0.291241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212143E-09 0.219347E-07 -0.141999E-02 + Hartree pot. SCF incomplete : -0.191570E-06 0.708072E-07 -0.767862E-06 + Pulay + GGA : 0.373448E-05 -0.563529E-04 0.262543E+00 + Van der Waals : 0.879204E-07 -0.222833E-06 -0.347011E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.734081E-06 -0.417005E-04 -0.335888E-01 + atom # 369 + Hellmann-Feynman : 0.627234E-01 0.361837E-01 -0.670644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269473E-05 0.181207E-05 -0.222711E-03 + Hartree pot. SCF incomplete : -0.608980E-06 0.200972E-06 0.515399E-06 + Pulay + GGA : -0.617277E-01 -0.356387E-01 0.651495E+00 + Van der Waals : 0.617713E-05 0.275829E-05 -0.289863E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.100402E-02 0.549826E-03 -0.196616E-01 + atom # 370 + Hellmann-Feynman : -0.300606E-05 0.983529E-01 0.413954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215697E-08 0.939434E-05 0.342186E-04 + Hartree pot. SCF incomplete : 0.361115E-06 0.511181E-06 0.196092E-05 + Pulay + GGA : 0.228296E-05 -0.974919E-01 -0.413356E+00 + Van der Waals : -0.217904E-06 -0.609760E-04 -0.285381E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.577726E-06 0.809879E-03 0.348657E-03 + atom # 371 + Hellmann-Feynman : 0.413628E-06 0.206564E-05 0.364609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133059E-08 0.218334E-06 0.138085E-03 + Hartree pot. SCF incomplete : 0.414240E-07 0.736920E-06 0.729940E-06 + Pulay + GGA : -0.107099E-05 -0.258765E-05 -0.359498E+00 + Van der Waals : -0.308293E-07 0.562242E-07 -0.100112E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.648099E-06 0.489459E-06 0.514950E-02 + atom # 372 + Hellmann-Feynman : 0.487016E-02 0.282979E-02 -0.375886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151220E-04 -0.884396E-05 -0.753126E-04 + Hartree pot. SCF incomplete : 0.456923E-06 0.589344E-06 0.366436E-06 + Pulay + GGA : -0.473907E-02 -0.275307E-02 0.375501E+00 + Van der Waals : 0.408848E-04 0.227625E-04 0.283750E-03 + ---------------------------------------------------------------- + Total forces( 372) : 0.157307E-03 0.912275E-04 -0.175903E-03 + atom # 373 + Hellmann-Feynman : -0.388452E-05 -0.339795E-02 0.628846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706514E-08 0.134901E-04 0.242978E-03 + Hartree pot. SCF incomplete : -0.148007E-06 0.484605E-06 0.144088E-05 + Pulay + GGA : 0.275488E-05 0.337280E-02 -0.619356E+00 + Van der Waals : 0.334179E-06 0.425699E-04 0.412150E-03 + ---------------------------------------------------------------- + Total forces( 373) : -0.936398E-06 0.313893E-04 0.101465E-01 + atom # 374 + Hellmann-Feynman : -0.142403E-05 -0.275761E-04 -0.328141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.373426E-08 -0.348941E-06 -0.146825E-03 + Hartree pot. SCF incomplete : 0.154416E-06 0.109817E-05 0.769967E-07 + Pulay + GGA : 0.866767E-06 0.273270E-04 0.322472E+00 + Van der Waals : 0.131496E-07 0.981563E-06 0.126075E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.393430E-06 0.148171E-05 -0.568926E-02 + atom # 375 + Hellmann-Feynman : 0.291521E-01 0.168166E-01 0.924580E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131960E-04 -0.809456E-05 -0.165743E-03 + Hartree pot. SCF incomplete : 0.917862E-06 0.106658E-05 0.523634E-06 + Pulay + GGA : -0.288562E-01 -0.166360E-01 -0.908342E-01 + Van der Waals : -0.226105E-05 -0.306580E-05 0.120093E-03 + ---------------------------------------------------------------- + Total forces( 375) : 0.281274E-03 0.170423E-03 0.157864E-02 + atom # 376 + Hellmann-Feynman : -0.106115E-04 0.490211E-01 -0.144866E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182187E-06 0.330087E-03 0.596920E-02 + Hartree pot. SCF incomplete : -0.103824E-06 0.144460E-06 -0.731582E-06 + Pulay + GGA : -0.185053E-05 -0.477883E-01 0.145448E+02 + Van der Waals : 0.531637E-04 -0.284741E-03 -0.883917E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.407800E-04 0.127830E-02 -0.241467E-01 + atom # 377 + Hellmann-Feynman : -0.128930E-04 -0.216566E-04 0.338785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.544462E-07 0.127727E-05 0.190183E-02 + Hartree pot. SCF incomplete : -0.158368E-06 -0.117805E-05 0.111650E-05 + Pulay + GGA : 0.936696E-05 0.620299E-04 -0.337239E+00 + Van der Waals : 0.753731E-07 0.690838E-05 0.294117E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.366350E-05 0.473809E-04 0.639011E-02 + atom # 378 + Hellmann-Feynman : 0.283815E-01 0.162277E-01 -0.178354E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176303E-03 0.120073E-03 -0.627807E-02 + Hartree pot. SCF incomplete : 0.323260E-06 -0.114737E-05 0.137115E-05 + Pulay + GGA : -0.273282E-01 -0.156267E-01 0.182714E+01 + Van der Waals : -0.140484E-03 -0.321419E-04 -0.583006E-01 + ---------------------------------------------------------------- + Total forces( 378) : 0.108947E-02 0.687751E-03 -0.209752E-01 + atom # 379 + Hellmann-Feynman : -0.584396E-01 -0.325991E-01 0.191680E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.667254E-04 0.256269E-03 0.520886E-02 + Hartree pot. SCF incomplete : -0.823789E-07 -0.201552E-06 -0.193316E-05 + Pulay + GGA : 0.569972E-01 0.302831E-01 -0.192709E+01 + Van der Waals : 0.536112E-04 -0.248428E-04 0.585700E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.145559E-02 -0.208478E-02 0.534890E-01 + atom # 380 + Hellmann-Feynman : -0.371627E-05 -0.553515E-01 0.145226E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285931E-07 0.341504E-03 -0.192140E-02 + Hartree pot. SCF incomplete : 0.318189E-07 -0.373134E-06 -0.161141E-05 + Pulay + GGA : 0.404355E-05 0.528519E-01 -0.145823E+02 + Van der Waals : -0.366383E-04 -0.129202E-04 0.884671E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.363078E-04 -0.217139E-02 0.268162E-01 + atom # 381 + Hellmann-Feynman : -0.969932E-01 0.663105E-01 -0.150809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200759E-06 -0.511332E-05 0.293990E-04 + Hartree pot. SCF incomplete : 0.444464E-06 0.659867E-06 -0.334102E-06 + Pulay + GGA : 0.968178E-01 -0.660956E-01 0.152056E+00 + Van der Waals : 0.437734E-04 -0.184593E-04 0.822043E-04 + ---------------------------------------------------------------- + Total forces( 381) : -0.131398E-03 0.191946E-03 0.135880E-02 + atom # 382 + Hellmann-Feynman : -0.454296E-01 -0.121992E-01 -0.249200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110366E-04 0.213786E-04 -0.143074E-02 + Hartree pot. SCF incomplete : -0.903337E-07 -0.193334E-06 -0.698448E-06 + Pulay + GGA : 0.432940E-01 0.111241E-01 0.219364E+00 + Van der Waals : -0.274975E-05 0.834885E-05 -0.345007E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.214945E-02 -0.104560E-02 -0.347169E-01 + atom # 383 + Hellmann-Feynman : -0.469719E-05 0.485277E-01 -0.662031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232584E-08 0.193471E-04 -0.238047E-03 + Hartree pot. SCF incomplete : 0.613731E-07 -0.428562E-06 -0.288017E-06 + Pulay + GGA : 0.475328E-05 -0.471820E-01 0.640823E+00 + Van der Waals : -0.105388E-06 -0.162504E-04 -0.335600E-03 + ---------------------------------------------------------------- + Total forces( 383) : 0.974685E-08 0.134838E-02 -0.217821E-01 + atom # 384 + Hellmann-Feynman : -0.621585E-01 0.393753E-01 0.423053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766134E-05 -0.293584E-05 0.744059E-04 + Hartree pot. SCF incomplete : 0.557476E-06 0.272903E-06 -0.163612E-05 + Pulay + GGA : 0.616376E-01 -0.389721E-01 -0.423214E+00 + Van der Waals : 0.216431E-04 -0.649411E-05 -0.310722E-03 + ---------------------------------------------------------------- + Total forces( 384) : -0.491016E-03 0.394121E-03 -0.398892E-03 + atom # 385 + Hellmann-Feynman : -0.553376E-01 0.217142E-01 0.448218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881524E-05 0.107455E-04 0.138029E-03 + Hartree pot. SCF incomplete : -0.110963E-05 -0.163481E-06 0.119612E-05 + Pulay + GGA : 0.546878E-01 -0.215839E-01 -0.442767E+00 + Van der Waals : 0.367195E-04 -0.111138E-05 -0.168307E-03 + ---------------------------------------------------------------- + Total forces( 385) : -0.623038E-03 0.139762E-03 0.542183E-02 + atom # 386 + Hellmann-Feynman : 0.264668E-06 -0.161176E-01 -0.385416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391226E-08 0.157522E-04 -0.720627E-04 + Hartree pot. SCF incomplete : 0.164365E-06 -0.816104E-06 -0.156252E-05 + Pulay + GGA : -0.714690E-07 0.164181E-01 0.384448E+00 + Van der Waals : 0.896014E-07 0.278163E-04 0.290093E-03 + ---------------------------------------------------------------- + Total forces( 386) : 0.443253E-06 0.343177E-03 -0.751261E-03 + atom # 387 + Hellmann-Feynman : -0.553393E-02 0.626573E-01 0.780300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267083E-04 0.951680E-06 0.177855E-03 + Hartree pot. SCF incomplete : -0.211903E-06 0.761135E-06 -0.865154E-06 + Pulay + GGA : 0.546928E-02 -0.613639E-01 -0.770498E+00 + Van der Waals : 0.136592E-05 0.760226E-04 0.468667E-03 + ---------------------------------------------------------------- + Total forces( 387) : -0.902109E-04 0.137117E-02 0.104476E-01 + atom # 388 + Hellmann-Feynman : -0.237091E-01 0.994233E-02 -0.377158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109384E-04 0.168431E-04 -0.158470E-03 + Hartree pot. SCF incomplete : -0.108203E-05 0.534018E-07 0.177089E-06 + Pulay + GGA : 0.235342E-01 -0.977289E-02 0.373367E+00 + Van der Waals : -0.183423E-04 -0.545319E-06 0.127035E-03 + ---------------------------------------------------------------- + Total forces( 388) : -0.183415E-03 0.185785E-03 -0.382246E-02 + atom # 389 + Hellmann-Feynman : 0.257238E-05 0.344709E-01 0.109088E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.342567E-08 0.243238E-04 -0.178304E-03 + Hartree pot. SCF incomplete : 0.703746E-07 -0.844848E-06 -0.185039E-05 + Pulay + GGA : -0.228682E-05 -0.326545E-01 -0.107525E+00 + Van der Waals : 0.548348E-06 -0.476036E-04 0.730103E-04 + ---------------------------------------------------------------- + Total forces( 389) : 0.900858E-06 0.179228E-02 0.145603E-02 + atom # 390 + Hellmann-Feynman : -0.655279E-02 0.121219E+00 -0.142349E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187318E-02 0.118007E-02 0.929047E-02 + Hartree pot. SCF incomplete : 0.274201E-06 -0.229123E-06 -0.220641E-05 + Pulay + GGA : 0.106437E-01 -0.119899E+00 0.142966E+02 + Van der Waals : 0.220247E-03 0.882826E-03 -0.877132E-01 + ---------------------------------------------------------------- + Total forces( 390) : 0.243830E-02 0.338223E-02 -0.167926E-01 + atom # 391 + Hellmann-Feynman : 0.582077E-02 0.816946E-01 0.269908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401811E-04 0.725439E-04 0.187996E-02 + Hartree pot. SCF incomplete : -0.341657E-06 0.283415E-06 0.106403E-05 + Pulay + GGA : -0.561185E-02 -0.806383E-01 -0.269716E+00 + Van der Waals : -0.420141E-04 -0.586497E-04 0.292653E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.206737E-03 0.107053E-02 0.499948E-02 + atom # 392 + Hellmann-Feynman : 0.349944E-04 0.350629E-01 -0.184936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106742E-06 0.137396E-02 -0.721023E-02 + Hartree pot. SCF incomplete : 0.442192E-06 -0.242900E-06 0.104367E-05 + Pulay + GGA : -0.232958E-04 -0.324402E-01 0.189762E+01 + Van der Waals : -0.369738E-04 0.132498E-03 -0.583141E-01 + ---------------------------------------------------------------- + Total forces( 392) : -0.247263E-04 0.412890E-02 -0.172657E-01 + atom # 393 + Hellmann-Feynman : -0.159918E-01 -0.110249E+00 0.200288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522877E-04 0.253103E-03 0.490322E-02 + Hartree pot. SCF incomplete : -0.584600E-06 -0.387643E-06 -0.175103E-05 + Pulay + GGA : 0.146161E-01 0.105642E+00 -0.201225E+01 + Van der Waals : 0.450103E-04 -0.154369E-04 0.585275E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.127891E-02 -0.436989E-02 0.540623E-01 + atom # 394 + Hellmann-Feynman : -0.842549E-01 -0.105107E+00 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164759E-03 0.441128E-03 -0.140217E-02 + Hartree pot. SCF incomplete : -0.274672E-06 -0.679288E-06 -0.148171E-05 + Pulay + GGA : 0.811741E-01 0.100619E+00 -0.145184E+02 + Van der Waals : -0.581721E-04 -0.262205E-04 0.885076E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.297443E-02 -0.407392E-02 0.263500E-01 + atom # 395 + Hellmann-Feynman : 0.923110E-01 -0.534919E-01 -0.280149E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246280E-04 0.284583E-05 0.301647E-04 + Hartree pot. SCF incomplete : -0.126448E-06 0.721037E-06 0.139828E-05 + Pulay + GGA : -0.921922E-01 0.534311E-01 0.306543E-01 + Van der Waals : -0.398065E-04 0.219946E-04 0.328293E-05 + ---------------------------------------------------------------- + Total forces( 395) : 0.542557E-04 -0.351812E-04 0.267429E-02 + atom # 396 + Hellmann-Feynman : -0.115055E-01 -0.645060E-02 -0.235281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325332E-05 -0.249256E-04 -0.143474E-02 + Hartree pot. SCF incomplete : -0.820985E-07 -0.491533E-06 -0.631236E-06 + Pulay + GGA : 0.123423E-01 0.568496E-02 0.204594E+00 + Van der Waals : -0.711437E-05 -0.275095E-05 -0.344305E-02 + ---------------------------------------------------------------- + Total forces( 396) : 0.832901E-03 -0.793804E-03 -0.355655E-01 + atom # 397 + Hellmann-Feynman : -0.554101E-01 -0.312949E-01 -0.686174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316395E-05 -0.285247E-04 -0.235704E-03 + Hartree pot. SCF incomplete : 0.103625E-07 -0.573212E-06 0.810678E-06 + Pulay + GGA : 0.539076E-01 0.304816E-01 0.665838E+00 + Van der Waals : 0.926466E-05 0.119717E-04 -0.310938E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.149000E-02 -0.830486E-03 -0.208811E-01 + atom # 398 + Hellmann-Feynman : 0.108207E+00 -0.823779E-02 0.508723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914974E-05 0.468700E-05 0.767859E-04 + Hartree pot. SCF incomplete : -0.539714E-07 0.704003E-06 0.320852E-06 + Pulay + GGA : -0.107863E+00 0.830641E-02 -0.507487E+00 + Van der Waals : -0.682503E-04 0.605678E-05 -0.374290E-03 + ---------------------------------------------------------------- + Total forces( 398) : 0.266397E-03 0.800660E-04 0.939141E-03 + atom # 399 + Hellmann-Feynman : 0.101087E-01 0.139128E-01 0.431781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133164E-04 0.487948E-05 0.124925E-03 + Hartree pot. SCF incomplete : -0.391647E-06 0.200853E-06 0.118433E-05 + Pulay + GGA : -0.937017E-02 -0.140624E-01 -0.426936E+00 + Van der Waals : -0.465584E-04 0.398118E-04 -0.129801E-03 + ---------------------------------------------------------------- + Total forces( 399) : 0.704866E-03 -0.104692E-03 0.484091E-02 + atom # 400 + Hellmann-Feynman : -0.650416E-01 0.643433E-01 -0.486078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216523E-04 -0.571691E-06 -0.782309E-04 + Hartree pot. SCF incomplete : -0.319468E-06 0.161118E-05 0.165091E-05 + Pulay + GGA : 0.646351E-01 -0.635477E-01 0.485056E+00 + Van der Waals : 0.283010E-04 -0.185120E-04 0.334439E-03 + ---------------------------------------------------------------- + Total forces( 400) : -0.356882E-03 0.778187E-03 -0.764504E-03 + atom # 401 + Hellmann-Feynman : -0.836537E-01 0.418535E-01 0.793777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249724E-04 -0.132134E-04 0.218141E-03 + Hartree pot. SCF incomplete : 0.220937E-05 0.175337E-05 0.793964E-06 + Pulay + GGA : 0.799557E-01 -0.433791E-01 -0.791822E+00 + Van der Waals : 0.763879E-05 0.360758E-04 0.433888E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.371307E-02 -0.150095E-02 0.260796E-02 + atom # 402 + Hellmann-Feynman : -0.439695E-01 -0.493482E-01 -0.473121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298201E-05 0.877642E-06 -0.157582E-03 + Hartree pot. SCF incomplete : -0.516534E-06 0.130360E-06 0.163472E-06 + Pulay + GGA : 0.442456E-01 0.481819E-01 0.468277E+00 + Van der Waals : -0.545583E-05 0.858691E-04 0.135786E-03 + ---------------------------------------------------------------- + Total forces( 402) : 0.273048E-03 -0.107941E-02 -0.486563E-02 + atom # 403 + Hellmann-Feynman : -0.338741E-01 0.187624E-01 0.132240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134438E-04 -0.253286E-04 -0.178684E-03 + Hartree pot. SCF incomplete : -0.736941E-06 0.115457E-05 0.165831E-05 + Pulay + GGA : 0.334365E-01 -0.187499E-01 -0.132709E+00 + Van der Waals : -0.205502E-04 0.248125E-04 0.137286E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.445491E-03 0.130715E-04 -0.508553E-03 + atom # 404 + Hellmann-Feynman : 0.164617E+00 0.292673E+00 -0.147386E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115421E-02 0.428080E-02 0.359719E-02 + Hartree pot. SCF incomplete : 0.961366E-07 0.492066E-06 -0.102166E-05 + Pulay + GGA : -0.186744E+00 -0.322840E+00 0.147948E+02 + Van der Waals : 0.553310E-02 0.653209E-02 -0.827477E-01 + ---------------------------------------------------------------- + Total forces( 404) : -0.154392E-01 -0.193533E-01 -0.229070E-01 + atom # 405 + Hellmann-Feynman : 0.934298E-01 0.120817E+00 0.322583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231536E-04 -0.687909E-04 0.171397E-02 + Hartree pot. SCF incomplete : -0.659940E-06 -0.379855E-07 0.786849E-06 + Pulay + GGA : -0.911975E-01 -0.119397E+00 -0.319091E+00 + Van der Waals : -0.885891E-04 0.153377E-03 0.290589E-02 + ---------------------------------------------------------------- + Total forces( 405) : 0.211992E-02 0.150409E-02 0.811279E-02 + atom # 406 + Hellmann-Feynman : 0.776266E-01 0.200252E+00 -0.198170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.950182E-03 0.228888E-02 -0.739452E-02 + Hartree pot. SCF incomplete : 0.807677E-06 0.303996E-05 0.170235E-05 + Pulay + GGA : -0.715099E-01 -0.195551E+00 0.203655E+01 + Van der Waals : 0.165076E-03 0.175008E-02 -0.563353E-01 + ---------------------------------------------------------------- + Total forces( 406) : 0.533240E-02 0.874358E-02 -0.887247E-02 + atom # 407 + Hellmann-Feynman : -0.103628E+00 0.415247E-01 0.200285E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261839E-03 -0.109626E-03 0.490342E-02 + Hartree pot. SCF incomplete : -0.607843E-06 -0.383446E-06 -0.170902E-05 + Pulay + GGA : 0.989526E-01 -0.404179E-01 -0.201222E+01 + Van der Waals : 0.483816E-04 -0.221920E-04 0.585256E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.436587E-02 0.974601E-03 0.540599E-01 + atom # 408 + Hellmann-Feynman : -0.464626E-01 -0.266790E-01 0.145064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466930E-03 0.228567E-03 -0.951226E-03 + Hartree pot. SCF incomplete : -0.687917E-06 -0.406288E-06 -0.142760E-05 + Pulay + GGA : 0.435617E-01 0.250015E-01 -0.145647E+02 + Van der Waals : -0.856530E-04 -0.404126E-05 0.885312E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.252035E-02 -0.145342E-02 0.292743E-01 + atom # 409 + Hellmann-Feynman : -0.158278E-03 0.106683E+00 -0.280020E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101291E-04 -0.220782E-04 0.301731E-04 + Hartree pot. SCF incomplete : 0.149578E-06 -0.640166E-06 0.117420E-05 + Pulay + GGA : 0.171901E-03 -0.106560E+00 0.306427E-01 + Van der Waals : -0.702684E-06 -0.455157E-04 0.291661E-05 + ---------------------------------------------------------------- + Total forces( 409) : 0.294095E-05 0.548987E-04 0.267499E-02 + atom # 410 + Hellmann-Feynman : -0.741961E-01 -0.428107E-01 -0.243148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775530E-05 -0.455071E-05 -0.145321E-02 + Hartree pot. SCF incomplete : -0.383471E-06 -0.233541E-06 -0.971087E-06 + Pulay + GGA : 0.720105E-01 0.415068E-01 0.211784E+00 + Van der Waals : -0.811486E-05 -0.476561E-05 -0.343825E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.220187E-02 -0.131342E-02 -0.362563E-01 + atom # 411 + Hellmann-Feynman : 0.133001E-01 0.767184E-02 -0.686038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181585E-04 -0.103193E-04 -0.235246E-03 + Hartree pot. SCF incomplete : -0.274199E-06 -0.223608E-06 0.802287E-06 + Pulay + GGA : -0.135556E-01 -0.784897E-02 0.664636E+00 + Van der Waals : -0.156101E-04 -0.910390E-05 -0.313118E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.289503E-03 -0.196778E-03 -0.219495E-01 + atom # 412 + Hellmann-Feynman : 0.469898E-01 0.978371E-01 0.508725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438203E-06 -0.101703E-04 0.768581E-04 + Hartree pot. SCF incomplete : 0.193431E-06 -0.820023E-06 0.605893E-07 + Pulay + GGA : -0.467591E-01 -0.975704E-01 -0.507486E+00 + Van der Waals : -0.290705E-04 -0.626119E-04 -0.373772E-03 + ---------------------------------------------------------------- + Total forces( 412) : 0.201365E-03 0.193040E-03 0.941752E-03 + atom # 413 + Hellmann-Feynman : 0.246954E-01 0.142568E-01 0.434981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940999E-05 0.557064E-05 0.142671E-03 + Hartree pot. SCF incomplete : 0.274296E-06 -0.101240E-05 0.667705E-06 + Pulay + GGA : -0.248893E-01 -0.143680E-01 -0.429097E+00 + Van der Waals : -0.194829E-04 -0.115889E-04 -0.183455E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.203772E-03 -0.118297E-03 0.584415E-02 + atom # 414 + Hellmann-Feynman : 0.522405E-01 0.301757E-01 -0.514367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498438E-05 0.273031E-05 -0.861439E-04 + Hartree pot. SCF incomplete : 0.397613E-06 -0.198187E-06 0.129187E-06 + Pulay + GGA : -0.521477E-01 -0.301221E-01 0.513399E+00 + Van der Waals : 0.222448E-05 0.149141E-05 0.343605E-03 + ---------------------------------------------------------------- + Total forces( 414) : 0.100459E-03 0.575614E-04 -0.710399E-03 + atom # 415 + Hellmann-Feynman : -0.560527E-02 -0.933582E-01 0.793825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258470E-04 -0.142238E-04 0.215991E-03 + Hartree pot. SCF incomplete : 0.179220E-05 0.114288E-05 0.110281E-05 + Pulay + GGA : 0.241260E-02 0.909601E-01 -0.791866E+00 + Van der Waals : 0.380014E-04 -0.469109E-05 0.439243E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.317872E-02 -0.241582E-02 0.261585E-02 + atom # 416 + Hellmann-Feynman : -0.245238E-01 -0.141417E-01 -0.487992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177662E-05 -0.131426E-05 -0.186966E-03 + Hartree pot. SCF incomplete : 0.150775E-07 -0.132871E-05 -0.728870E-07 + Pulay + GGA : 0.246602E-01 0.142232E-01 0.482756E+00 + Van der Waals : 0.134008E-04 0.962037E-05 0.156794E-03 + ---------------------------------------------------------------- + Total forces( 416) : 0.148021E-03 0.884843E-04 -0.526660E-02 + atom # 417 + Hellmann-Feynman : 0.912505E-01 0.527015E-01 0.373328E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.662922E-05 0.342920E-05 -0.177867E-03 + Hartree pot. SCF incomplete : 0.104154E-06 -0.769279E-06 -0.356117E-06 + Pulay + GGA : -0.909970E-01 -0.525435E-01 -0.390277E-01 + Van der Waals : -0.666685E-04 -0.359444E-04 0.142435E-03 + ---------------------------------------------------------------- + Total forces( 417) : 0.193610E-03 0.124766E-03 -0.173071E-02 + atom # 418 + Hellmann-Feynman : 0.335893E+00 -0.404646E-02 -0.147388E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.425861E-02 -0.106139E-02 0.356164E-02 + Hartree pot. SCF incomplete : 0.738369E-06 -0.470787E-06 -0.157702E-05 + Pulay + GGA : -0.372974E+00 0.321113E-04 0.147951E+02 + Van der Waals : 0.838447E-02 0.133946E-02 -0.828356E-01 + ---------------------------------------------------------------- + Total forces( 418) : -0.244368E-01 -0.373674E-02 -0.229785E-01 + atom # 419 + Hellmann-Feynman : -0.330537E-02 -0.195456E-02 0.402557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.744776E-04 0.451276E-04 0.192937E-02 + Hartree pot. SCF incomplete : 0.452267E-06 -0.116331E-05 0.107379E-05 + Pulay + GGA : -0.323523E-02 -0.177751E-02 -0.411578E+00 + Van der Waals : 0.117249E-04 0.148947E-04 0.276936E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.645395E-02 -0.367321E-02 -0.432117E-02 + atom # 420 + Hellmann-Feynman : 0.618820E+00 0.357097E+00 -0.132757E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164619E-02 -0.939969E-03 -0.330364E-02 + Hartree pot. SCF incomplete : 0.126792E-05 0.106176E-05 -0.333758E-06 + Pulay + GGA : -0.640319E+00 -0.369484E+00 0.131555E+01 + Van der Waals : 0.214021E-02 0.131392E-02 -0.535530E-01 + ---------------------------------------------------------------- + Total forces( 420) : -0.210038E-01 -0.120121E-01 -0.688822E-01 + atom # 421 + Hellmann-Feynman : -0.120167E+00 0.695306E-01 0.192365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230659E-03 -0.151937E-03 0.490780E-02 + Hartree pot. SCF incomplete : -0.600818E-06 0.495133E-06 -0.147902E-05 + Pulay + GGA : 0.114591E+00 -0.663148E-01 -0.193512E+01 + Van der Waals : 0.484433E-04 -0.281283E-04 0.585087E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.529769E-02 0.303622E-02 0.519527E-01 + atom # 422 + Hellmann-Feynman : -0.464353E-01 0.269087E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406524E-03 -0.275542E-03 0.382753E-04 + Hartree pot. SCF incomplete : -0.406961E-06 0.312304E-06 -0.146572E-05 + Pulay + GGA : 0.441501E-01 -0.255911E-01 -0.146490E+02 + Van der Waals : -0.627726E-04 0.364594E-04 0.885582E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.194191E-02 0.107881E-02 0.308313E-01 + atom # 423 + Hellmann-Feynman : 0.494082E-01 -0.285220E-01 0.326785E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170961E-04 0.102036E-04 0.272377E-04 + Hartree pot. SCF incomplete : -0.912773E-07 0.437614E-06 0.133568E-05 + Pulay + GGA : -0.497175E-01 0.286933E-01 -0.584114E-03 + Van der Waals : -0.181260E-04 0.108088E-04 -0.337999E-04 + ---------------------------------------------------------------- + Total forces( 423) : -0.344615E-03 0.192761E-03 0.267851E-02 + atom # 424 + Hellmann-Feynman : -0.630880E-01 -0.165064E-01 -0.184240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232852E-04 0.141707E-05 -0.145320E-02 + Hartree pot. SCF incomplete : -0.446406E-06 -0.145886E-06 -0.876852E-06 + Pulay + GGA : 0.596155E-01 0.150533E-01 0.154182E+00 + Van der Waals : -0.432705E-05 -0.258012E-06 -0.343864E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.350064E-02 -0.145205E-02 -0.349506E-01 + atom # 425 + Hellmann-Feynman : -0.837408E-01 0.483120E-01 -0.756328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542496E-05 -0.292722E-05 -0.238150E-03 + Hartree pot. SCF incomplete : -0.972890E-07 0.394221E-06 0.121947E-06 + Pulay + GGA : 0.808329E-01 -0.466640E-01 0.730149E+00 + Van der Waals : -0.951895E-05 0.552865E-05 -0.308102E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.291213E-02 0.165097E-02 -0.267250E-01 + atom # 426 + Hellmann-Feynman : 0.124921E+00 -0.721461E-01 0.523986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109765E-04 0.634012E-05 0.785584E-04 + Hartree pot. SCF incomplete : -0.145477E-06 0.407790E-06 -0.829689E-08 + Pulay + GGA : -0.123815E+00 0.715083E-01 -0.522934E+00 + Van der Waals : -0.616696E-04 0.371169E-04 -0.423630E-03 + ---------------------------------------------------------------- + Total forces( 426) : 0.103275E-02 -0.593914E-03 0.707256E-03 + atom # 427 + Hellmann-Feynman : -0.145255E-02 0.159274E-01 0.456449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102200E-04 -0.485173E-05 0.139388E-03 + Hartree pot. SCF incomplete : -0.107360E-06 -0.124787E-06 0.614782E-06 + Pulay + GGA : 0.133782E-02 -0.162366E-01 -0.451044E+00 + Van der Waals : 0.130108E-04 0.930198E-05 -0.151425E-03 + ---------------------------------------------------------------- + Total forces( 427) : -0.916042E-04 -0.304938E-03 0.539349E-02 + atom # 428 + Hellmann-Feynman : -0.436251E-01 0.251763E-01 -0.544693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169105E-05 0.884653E-06 -0.962483E-04 + Hartree pot. SCF incomplete : 0.915079E-07 0.149524E-06 -0.209282E-06 + Pulay + GGA : 0.437449E-01 -0.252475E-01 0.542505E+00 + Van der Waals : 0.428820E-04 -0.236495E-04 0.360826E-03 + ---------------------------------------------------------------- + Total forces( 428) : 0.161078E-03 -0.938011E-04 -0.192283E-02 + atom # 429 + Hellmann-Feynman : -0.146255E-01 0.842053E-02 0.827300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840483E-05 0.425692E-05 0.165767E-03 + Hartree pot. SCF incomplete : -0.201281E-06 0.342302E-06 0.265314E-05 + Pulay + GGA : 0.128926E-01 -0.739610E-02 -0.823426E+00 + Van der Waals : 0.104256E-03 -0.621243E-04 0.370274E-03 + ---------------------------------------------------------------- + Total forces( 429) : -0.163719E-02 0.966897E-03 0.441208E-02 + atom # 430 + Hellmann-Feynman : 0.672176E-01 -0.221395E-01 -0.509801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196683E-04 -0.135115E-04 -0.181744E-03 + Hartree pot. SCF incomplete : -0.301278E-06 0.586017E-07 -0.141369E-06 + Pulay + GGA : -0.667203E-01 0.216673E-01 0.504484E+00 + Van der Waals : -0.341796E-04 0.268142E-04 0.192014E-03 + ---------------------------------------------------------------- + Total forces( 430) : 0.482569E-03 -0.458859E-03 -0.530661E-02 + atom # 431 + Hellmann-Feynman : -0.387945E-01 0.224208E-01 0.103943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248625E-04 -0.150146E-04 -0.169277E-03 + Hartree pot. SCF incomplete : -0.257343E-06 0.372302E-07 0.280147E-06 + Pulay + GGA : 0.384863E-01 -0.222309E-01 -0.103154E+00 + Van der Waals : 0.402732E-04 -0.269450E-04 0.938453E-04 + ---------------------------------------------------------------- + Total forces( 431) : -0.243371E-03 0.147921E-03 0.713144E-03 + atom # 432 + Hellmann-Feynman : 0.986230E+00 -0.569356E+00 -0.136585E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.358882E-02 -0.204617E-02 0.274603E-02 + Hartree pot. SCF incomplete : 0.966579E-06 -0.781037E-06 -0.118641E-05 + Pulay + GGA : -0.960920E+00 0.554786E+00 0.137618E+02 + Van der Waals : 0.929015E-02 -0.536892E-02 -0.794140E-01 + ---------------------------------------------------------------- + Total forces( 432) : 0.381904E-01 -0.219851E-01 0.266819E-01 + atom # 433 + Hellmann-Feynman : -0.318712E+00 -0.104022E+00 0.229216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765514E-04 -0.325279E-03 0.194969E-02 + Hartree pot. SCF incomplete : 0.122263E-06 -0.212717E-06 0.125102E-05 + Pulay + GGA : 0.305442E+00 0.100220E+00 -0.256417E+00 + Van der Waals : 0.235121E-03 -0.914059E-04 0.266679E-02 + ---------------------------------------------------------------- + Total forces( 433) : -0.131109E-01 -0.421851E-02 -0.225832E-01 + atom # 434 + Hellmann-Feynman : -0.250470E+00 0.144098E+00 -0.280220E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198909E-02 -0.113344E-02 -0.134406E-01 + Hartree pot. SCF incomplete : 0.625268E-07 -0.831591E-07 -0.614325E-06 + Pulay + GGA : 0.235599E+00 -0.135505E+00 0.275120E+01 + Van der Waals : 0.424205E-02 -0.248411E-02 -0.422933E-01 + ---------------------------------------------------------------- + Total forces( 434) : -0.863961E-02 0.497550E-02 -0.106735E+00 + atom # 435 + Hellmann-Feynman : 0.841620E-03 0.671226E-01 0.191678E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271825E-03 -0.986082E-04 0.520894E-02 + Hartree pot. SCF incomplete : -0.206095E-06 0.243379E-06 -0.176071E-05 + Pulay + GGA : -0.212317E-02 -0.647207E-01 -0.192707E+01 + Van der Waals : 0.304237E-04 -0.337657E-04 0.585674E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.979510E-03 0.226982E-02 0.534868E-01 + atom # 436 + Hellmann-Feynman : -0.490203E-01 0.125691E+00 0.144576E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335251E-03 -0.424392E-03 -0.140243E-02 + Hartree pot. SCF incomplete : -0.492300E-06 0.631791E-06 -0.137602E-05 + Pulay + GGA : 0.466752E-01 -0.120778E+00 -0.145184E+02 + Van der Waals : -0.711718E-04 0.647480E-04 0.885092E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.208146E-02 0.455391E-02 0.263520E-01 + atom # 437 + Hellmann-Feynman : 0.105909E+00 0.508033E-01 -0.150823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456994E-05 0.338718E-05 0.294002E-04 + Hartree pot. SCF incomplete : 0.674377E-07 0.108752E-06 0.103565E-05 + Pulay + GGA : -0.105630E+00 -0.507696E-01 0.152070E+00 + Van der Waals : -0.388800E-04 -0.289811E-04 0.818839E-04 + ---------------------------------------------------------------- + Total forces( 437) : 0.235445E-03 0.818459E-05 0.135911E-02 + atom # 438 + Hellmann-Feynman : 0.304750E-02 -0.177532E-02 -0.146257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158030E-04 0.903424E-05 -0.144345E-02 + Hartree pot. SCF incomplete : -0.470342E-06 0.197801E-06 -0.130834E-05 + Pulay + GGA : -0.335101E-02 0.190766E-02 0.120252E+00 + Van der Waals : -0.504878E-05 0.274933E-05 -0.343837E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.324829E-03 0.144318E-03 -0.308883E-01 + atom # 439 + Hellmann-Feynman : 0.627467E-03 0.635880E-01 -0.686179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265308E-04 0.118265E-04 -0.235838E-03 + Hartree pot. SCF incomplete : -0.293763E-06 0.179549E-06 0.340992E-06 + Pulay + GGA : -0.554174E-03 -0.619254E-01 0.665844E+00 + Van der Waals : 0.481973E-05 -0.140157E-04 -0.310172E-03 + ---------------------------------------------------------------- + Total forces( 439) : 0.512884E-04 0.166058E-02 -0.208805E-01 + atom # 440 + Hellmann-Feynman : 0.651701E-01 0.341079E-01 0.423055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.664877E-05 -0.494561E-05 0.740950E-04 + Hartree pot. SCF incomplete : -0.589029E-07 -0.587785E-07 0.542338E-06 + Pulay + GGA : -0.645612E-01 -0.338577E-01 -0.423216E+00 + Van der Waals : -0.155595E-04 -0.155471E-04 -0.309336E-03 + ---------------------------------------------------------------- + Total forces( 440) : 0.586634E-03 0.229716E-03 -0.396325E-03 + atom # 441 + Hellmann-Feynman : 0.546792E-01 -0.315856E-01 0.474373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140824E-04 -0.812966E-05 0.140443E-03 + Hartree pot. SCF incomplete : 0.141020E-06 0.757470E-06 0.934896E-07 + Pulay + GGA : -0.548990E-01 0.317110E-01 -0.468950E+00 + Van der Waals : 0.128796E-04 -0.659871E-05 -0.164607E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.192692E-03 0.111352E-03 0.539943E-02 + atom # 442 + Hellmann-Feynman : 0.882418E-01 0.241341E-01 -0.486068E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113952E-04 -0.188398E-04 -0.783900E-04 + Hartree pot. SCF incomplete : -0.177558E-06 -0.639839E-06 -0.110616E-06 + Pulay + GGA : -0.873470E-01 -0.241800E-01 0.485048E+00 + Van der Waals : -0.294387E-04 -0.161332E-04 0.335330E-03 + ---------------------------------------------------------------- + Total forces( 442) : 0.853786E-03 -0.815958E-04 -0.763420E-03 + atom # 443 + Hellmann-Feynman : 0.570333E-01 -0.265270E-01 0.780278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128339E-04 0.235929E-04 0.177622E-03 + Hartree pot. SCF incomplete : -0.689549E-07 -0.259239E-05 0.105684E-05 + Pulay + GGA : -0.558998E-01 0.259773E-01 -0.770476E+00 + Van der Waals : 0.666645E-04 -0.437642E-04 0.468553E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.121300E-02 -0.572496E-03 0.104490E-01 + atom # 444 + Hellmann-Feynman : -0.165799E-01 0.955250E-02 -0.488274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174650E-04 0.958004E-05 -0.153275E-03 + Hartree pot. SCF incomplete : 0.909838E-07 0.900969E-06 -0.329531E-06 + Pulay + GGA : 0.163538E-01 -0.942288E-02 0.482293E+00 + Van der Waals : 0.733796E-04 -0.414635E-04 0.169043E-03 + ---------------------------------------------------------------- + Total forces( 444) : -0.170064E-03 0.986357E-04 -0.596501E-02 + atom # 445 + Hellmann-Feynman : 0.331812E-01 0.199383E-01 0.132243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289761E-04 0.580536E-06 -0.179791E-03 + Hartree pot. SCF incomplete : -0.165188E-06 -0.214841E-06 0.204257E-06 + Pulay + GGA : -0.329580E-01 -0.195506E-01 -0.132711E+00 + Van der Waals : 0.278090E-04 0.775559E-05 0.140133E-03 + ---------------------------------------------------------------- + Total forces( 445) : 0.221846E-03 0.395795E-03 -0.507223E-03 + atom # 446 + Hellmann-Feynman : 0.108197E+00 -0.549507E-01 -0.142351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188787E-02 0.110129E-02 0.927748E-02 + Hartree pot. SCF incomplete : -0.470180E-06 0.180302E-06 -0.170252E-05 + Pulay + GGA : -0.109027E+00 0.507062E-01 0.142967E+02 + Van der Waals : 0.689651E-03 -0.593028E-03 -0.877547E-01 + ---------------------------------------------------------------- + Total forces( 446) : 0.174643E-02 -0.373607E-02 -0.168213E-01 + atom # 447 + Hellmann-Feynman : 0.920851E-01 -0.531746E-01 0.277062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299937E-03 0.172050E-03 0.160320E-02 + Hartree pot. SCF incomplete : -0.114041E-05 -0.554453E-06 0.147729E-05 + Pulay + GGA : -0.888862E-01 0.513687E-01 -0.274081E+00 + Van der Waals : 0.294401E-03 -0.175798E-03 0.305837E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.319222E-02 -0.181016E-02 0.764456E-02 + atom # 448 + Hellmann-Feynman : 0.134799E+00 -0.167225E+00 -0.198181E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240537E-02 -0.353139E-03 -0.733124E-02 + Hartree pot. SCF incomplete : 0.201231E-06 -0.978654E-06 -0.472706E-06 + Pulay + GGA : -0.133692E+00 0.159650E+00 0.203659E+01 + Van der Waals : 0.134344E-02 -0.109457E-02 -0.563512E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.485651E-02 -0.902367E-02 -0.890322E-02 + atom # 449 + Hellmann-Feynman : 0.580684E-01 0.336702E-01 0.201201E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127280E-04 -0.114491E-04 0.524919E-02 + Hartree pot. SCF incomplete : -0.164824E-07 -0.102622E-06 -0.154331E-05 + Pulay + GGA : -0.555291E-01 -0.322076E-01 -0.201715E+01 + Van der Waals : 0.186016E-04 -0.348892E-04 0.586076E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.257062E-02 0.141616E-02 0.587168E-01 + atom # 450 + Hellmann-Feynman : -0.753071E-01 0.116995E+00 0.142036E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125963E-03 -0.294232E-03 -0.252183E-02 + Hartree pot. SCF incomplete : -0.107819E-06 0.363178E-06 -0.173581E-05 + Pulay + GGA : 0.726442E-01 -0.113219E+00 -0.142751E+02 + Van der Waals : -0.428102E-04 0.474827E-04 0.884601E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.257983E-02 0.352926E-02 0.144260E-01 + atom # 451 + Hellmann-Feynman : 0.778982E-01 0.449653E-01 -0.117960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.584182E-05 0.384396E-05 0.351081E-04 + Hartree pot. SCF incomplete : -0.463737E-06 0.124918E-06 0.112397E-05 + Pulay + GGA : -0.770186E-01 -0.444642E-01 0.119485E+00 + Van der Waals : -0.339349E-04 -0.202786E-04 0.389921E-04 + ---------------------------------------------------------------- + Total forces( 451) : 0.851015E-03 0.484747E-03 0.160009E-02 + atom # 452 + Hellmann-Feynman : 0.121294E-01 0.454637E-01 -0.249173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240093E-04 -0.117524E-05 -0.143075E-02 + Hartree pot. SCF incomplete : -0.160489E-06 0.437241E-06 -0.614837E-06 + Pulay + GGA : -0.119573E-01 -0.431414E-01 0.219339E+00 + Van der Waals : 0.867128E-05 -0.244955E-05 -0.344934E-02 + ---------------------------------------------------------------- + Total forces( 452) : 0.204573E-03 0.231906E-02 -0.347150E-01 + atom # 453 + Hellmann-Feynman : 0.347554E-01 -0.454038E-02 -0.679630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.567705E-05 0.765516E-05 -0.219544E-03 + Hartree pot. SCF incomplete : -0.172530E-07 0.277972E-06 0.783766E-06 + Pulay + GGA : -0.336876E-01 0.456869E-02 0.659868E+00 + Van der Waals : 0.121118E-04 0.836721E-05 -0.335239E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.108559E-02 0.446092E-04 -0.203161E-01 + atom # 454 + Hellmann-Feynman : 0.500243E-01 0.288805E-01 0.413377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169455E-04 0.983084E-05 0.513464E-04 + Hartree pot. SCF incomplete : -0.484321E-06 0.296751E-06 0.121469E-05 + Pulay + GGA : -0.493893E-01 -0.285131E-01 -0.413113E+00 + Van der Waals : -0.210680E-04 -0.130387E-04 -0.297480E-03 + ---------------------------------------------------------------- + Total forces( 454) : 0.630403E-03 0.364412E-03 0.198645E-04 + atom # 455 + Hellmann-Feynman : 0.464807E-01 0.370583E-01 0.448211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136527E-04 0.242179E-05 0.138071E-03 + Hartree pot. SCF incomplete : -0.724158E-06 0.142444E-06 0.108842E-05 + Pulay + GGA : -0.460403E-01 -0.365597E-01 -0.442761E+00 + Van der Waals : -0.195872E-04 -0.318975E-04 -0.168186E-03 + ---------------------------------------------------------------- + Total forces( 455) : 0.433787E-03 0.469242E-03 0.542185E-02 + atom # 456 + Hellmann-Feynman : 0.744856E-01 -0.473510E-01 -0.405062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228808E-05 0.362754E-05 -0.732593E-04 + Hartree pot. SCF incomplete : -0.123906E-06 -0.834835E-06 0.264742E-05 + Pulay + GGA : -0.734939E-01 0.473637E-01 0.404662E+00 + Van der Waals : -0.310568E-04 0.166545E-04 0.289847E-03 + ---------------------------------------------------------------- + Total forces( 456) : 0.958246E-03 0.321669E-04 -0.180090E-03 + atom # 457 + Hellmann-Feynman : 0.112483E-01 0.651598E-02 0.596080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458693E-04 0.268745E-04 0.260608E-03 + Hartree pot. SCF incomplete : 0.256866E-06 0.252362E-06 0.187092E-05 + Pulay + GGA : -0.114638E-01 -0.661149E-02 -0.586067E+00 + Van der Waals : 0.331793E-04 0.162487E-04 0.376700E-03 + ---------------------------------------------------------------- + Total forces( 457) : -0.136222E-03 -0.521347E-04 0.106520E-01 + atom # 458 + Hellmann-Feynman : 0.204520E-01 0.155513E-01 -0.377164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920277E-05 -0.184809E-04 -0.158492E-03 + Hartree pot. SCF incomplete : -0.594861E-06 0.235675E-06 0.189194E-06 + Pulay + GGA : -0.202157E-01 -0.154833E-01 0.373374E+00 + Van der Waals : 0.118070E-04 0.152241E-04 0.129028E-03 + ---------------------------------------------------------------- + Total forces( 458) : 0.256785E-03 0.650069E-04 -0.381890E-02 + atom # 459 + Hellmann-Feynman : 0.522851E-01 -0.864223E-02 0.211741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180851E-04 0.258713E-04 -0.147877E-03 + Hartree pot. SCF incomplete : -0.938281E-06 -0.624528E-06 0.214875E-05 + Pulay + GGA : -0.518018E-01 0.812220E-02 -0.208323E+00 + Van der Waals : -0.357827E-04 0.608013E-05 0.340796E-04 + ---------------------------------------------------------------- + Total forces( 459) : 0.464639E-03 -0.488698E-03 0.330591E-02 + atom # 460 + Hellmann-Feynman : 0.103035E+00 0.593490E-01 -0.142347E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135271E-03 0.117368E-03 0.615584E-02 + Hartree pot. SCF incomplete : -0.175718E-06 0.296407E-06 -0.293067E-06 + Pulay + GGA : -0.102402E+00 -0.589739E-01 0.142980E+02 + Van der Waals : 0.709494E-04 -0.310174E-05 -0.884483E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.839542E-03 0.489718E-03 -0.190083E-01 + atom # 461 + Hellmann-Feynman : 0.678452E-01 -0.459156E-01 0.269884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.423471E-04 -0.703635E-04 0.188107E-02 + Hartree pot. SCF incomplete : 0.649993E-06 -0.663011E-06 0.104033E-05 + Pulay + GGA : -0.670729E-01 0.452638E-01 -0.269693E+00 + Van der Waals : -0.256034E-04 0.671391E-04 0.292359E-02 + ---------------------------------------------------------------- + Total forces( 461) : 0.789722E-03 -0.655700E-03 0.499646E-02 + atom # 462 + Hellmann-Feynman : -0.115808E-02 0.163830E-01 -0.192295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707071E-03 0.272646E-03 -0.637498E-02 + Hartree pot. SCF incomplete : 0.175467E-05 -0.240707E-06 -0.134619E-06 + Pulay + GGA : 0.705225E-03 -0.176035E-01 0.196879E+01 + Van der Waals : 0.657539E-04 0.913949E-05 -0.583160E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.321727E-03 -0.939004E-03 -0.188506E-01 + atom # 463 + Hellmann-Feynman : 0.584402E-01 -0.325972E-01 0.191680E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.667048E-04 0.256289E-03 0.520887E-02 + Hartree pot. SCF incomplete : 0.176630E-06 -0.403133E-06 -0.195293E-05 + Pulay + GGA : -0.569974E-01 0.302816E-01 -0.192709E+01 + Van der Waals : 0.262371E-04 -0.250356E-04 0.585691E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.153593E-02 -0.208474E-02 0.534882E-01 + atom # 464 + Hellmann-Feynman : 0.636080E-01 -0.123555E+00 0.142037E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156584E-03 0.194804E-03 -0.252165E-02 + Hartree pot. SCF incomplete : 0.359547E-06 -0.316210E-06 -0.162435E-05 + Pulay + GGA : -0.616676E-01 0.119358E+00 -0.142752E+02 + Van der Waals : -0.167189E-04 0.403124E-05 0.884597E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.176743E-02 -0.399867E-02 0.144297E-01 + atom # 465 + Hellmann-Feynman : 0.969773E-01 0.663070E-01 -0.150806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202124E-06 -0.511350E-05 0.293961E-04 + Hartree pot. SCF incomplete : 0.100040E-05 -0.101162E-06 0.797162E-06 + Pulay + GGA : -0.968034E-01 -0.660911E-01 0.152052E+00 + Van der Waals : -0.440686E-04 -0.186104E-04 0.821254E-04 + ---------------------------------------------------------------- + Total forces( 465) : 0.131039E-03 0.192107E-03 0.135859E-02 + atom # 466 + Hellmann-Feynman : 0.454263E-01 -0.122039E-01 -0.249203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110338E-04 0.213803E-04 -0.143073E-02 + Hartree pot. SCF incomplete : 0.205860E-07 -0.256950E-06 -0.958093E-06 + Pulay + GGA : -0.432927E-01 0.111293E-01 0.219369E+00 + Van der Waals : 0.285014E-05 0.832513E-05 -0.345030E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.214750E-02 -0.104515E-02 -0.347168E-01 + atom # 467 + Hellmann-Feynman : 0.134842E-01 0.323379E-01 -0.679653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.933015E-05 0.145321E-05 -0.219609E-03 + Hartree pot. SCF incomplete : 0.492942E-07 -0.160299E-06 -0.319321E-06 + Pulay + GGA : -0.128984E-01 -0.314713E-01 0.659891E+00 + Van der Waals : 0.135147E-04 0.608784E-05 -0.335765E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.608625E-03 0.873919E-03 -0.203173E-01 + atom # 468 + Hellmann-Feynman : 0.621508E-01 0.393722E-01 0.423049E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.766123E-05 -0.293792E-05 0.744071E-04 + Hartree pot. SCF incomplete : 0.461024E-07 -0.428998E-06 -0.196466E-06 + Pulay + GGA : -0.616303E-01 -0.389686E-01 -0.423211E+00 + Van der Waals : -0.219648E-04 -0.656666E-05 -0.310829E-03 + ---------------------------------------------------------------- + Total forces( 468) : 0.490856E-03 0.393715E-03 -0.399106E-03 + atom # 469 + Hellmann-Feynman : 0.553327E-01 0.217148E-01 0.448212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881693E-05 0.107431E-04 0.138027E-03 + Hartree pot. SCF incomplete : 0.375245E-05 -0.195135E-06 0.949009E-06 + Pulay + GGA : -0.546848E-01 -0.215841E-01 -0.442761E+00 + Van der Waals : -0.370089E-04 -0.128116E-05 -0.168334E-03 + ---------------------------------------------------------------- + Total forces( 469) : 0.623389E-03 0.139993E-03 0.542164E-02 + atom # 470 + Hellmann-Feynman : -0.379173E-02 0.882019E-01 -0.405059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220197E-05 -0.418911E-05 -0.731783E-04 + Hartree pot. SCF incomplete : -0.457717E-06 -0.512152E-06 -0.581683E-06 + Pulay + GGA : 0.429722E-02 -0.873479E-01 0.404665E+00 + Van der Waals : -0.681774E-06 -0.362199E-04 0.289471E-03 + ---------------------------------------------------------------- + Total forces( 470) : 0.506553E-03 0.813084E-03 -0.178664E-03 + atom # 471 + Hellmann-Feynman : 0.553141E-02 0.626717E-01 0.780291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267043E-04 0.942624E-06 0.177855E-03 + Hartree pot. SCF incomplete : -0.503159E-06 0.772483E-06 -0.132314E-06 + Pulay + GGA : -0.546686E-02 -0.613779E-01 -0.770490E+00 + Van der Waals : -0.110614E-05 0.764104E-04 0.467992E-03 + ---------------------------------------------------------------- + Total forces( 471) : 0.896433E-04 0.137190E-02 0.104459E-01 + atom # 472 + Hellmann-Feynman : 0.237010E-01 0.994434E-02 -0.377151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109386E-04 0.168425E-04 -0.158474E-03 + Hartree pot. SCF incomplete : 0.354597E-05 0.432171E-07 -0.276793E-07 + Pulay + GGA : -0.235284E-01 -0.977496E-02 0.373360E+00 + Van der Waals : 0.182784E-04 -0.573169E-06 0.127015E-03 + ---------------------------------------------------------------- + Total forces( 472) : 0.183402E-03 0.185691E-03 -0.382298E-02 + atom # 473 + Hellmann-Feynman : 0.186221E-01 0.496381E-01 0.211743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318217E-04 0.172316E-05 -0.148129E-03 + Hartree pot. SCF incomplete : -0.167921E-06 -0.764228E-06 -0.101923E-05 + Pulay + GGA : -0.188412E-01 -0.489420E-01 -0.208323E+00 + Van der Waals : -0.116062E-04 -0.395592E-04 0.333029E-04 + ---------------------------------------------------------------- + Total forces( 473) : -0.199061E-03 0.657484E-03 0.330439E-02 + atom # 474 + Hellmann-Feynman : 0.650185E-02 0.121099E+00 -0.142350E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187341E-02 0.117845E-02 0.929024E-02 + Hartree pot. SCF incomplete : -0.484614E-06 -0.418378E-06 -0.218497E-05 + Pulay + GGA : -0.106033E-01 -0.119739E+00 0.142967E+02 + Van der Waals : -0.144847E-03 0.840055E-03 -0.877393E-01 + ---------------------------------------------------------------- + Total forces( 474) : -0.237335E-02 0.337826E-02 -0.168209E-01 + atom # 475 + Hellmann-Feynman : -0.585338E-02 0.816976E-01 0.269904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402795E-04 0.725378E-04 0.187993E-02 + Hartree pot. SCF incomplete : 0.696412E-06 0.368969E-06 0.117568E-05 + Pulay + GGA : 0.563748E-02 -0.806412E-01 -0.269711E+00 + Van der Waals : 0.412307E-04 -0.584670E-04 0.292651E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.214256E-03 0.107078E-02 0.499986E-02 + atom # 476 + Hellmann-Feynman : 0.137194E-01 -0.939569E-02 -0.192297E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.576389E-03 0.497501E-03 -0.636871E-02 + Hartree pot. SCF incomplete : 0.339563E-06 -0.293785E-06 0.129763E-06 + Pulay + GGA : -0.149986E-01 0.960002E-02 0.196880E+01 + Van der Waals : 0.464754E-05 0.119215E-03 -0.583081E-01 + ---------------------------------------------------------------- + Total forces( 476) : -0.697812E-03 0.820750E-03 -0.188460E-01 + atom # 477 + Hellmann-Feynman : 0.538737E-05 -0.138598E+00 0.192368E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449607E-08 0.247259E-03 0.490768E-02 + Hartree pot. SCF incomplete : -0.551971E-07 -0.668701E-06 -0.182014E-05 + Pulay + GGA : -0.509300E-05 0.132156E+00 -0.193514E+01 + Van der Waals : 0.396794E-04 -0.119655E-04 0.585106E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.399230E-04 -0.620785E-02 0.519559E-01 + atom # 478 + Hellmann-Feynman : 0.842474E-01 -0.105105E+00 0.144577E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164781E-03 0.441144E-03 -0.140221E-02 + Hartree pot. SCF incomplete : 0.211779E-06 -0.864834E-06 -0.150569E-05 + Pulay + GGA : -0.811665E-01 0.100617E+00 -0.145184E+02 + Van der Waals : -0.166944E-04 -0.268773E-04 0.885082E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.289969E-02 -0.407463E-02 0.263512E-01 + atom # 479 + Hellmann-Feynman : 0.414770E-05 0.570899E-01 0.322282E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259566E-08 -0.193855E-04 0.271110E-04 + Hartree pot. SCF incomplete : 0.794405E-07 0.452546E-06 0.134227E-05 + Pulay + GGA : -0.380020E-05 -0.574543E-01 -0.540513E-03 + Van der Waals : -0.135308E-06 -0.208955E-04 -0.339332E-04 + ---------------------------------------------------------------- + Total forces( 479) : 0.289042E-06 -0.404221E-03 0.267682E-02 + atom # 480 + Hellmann-Feynman : 0.951125E-06 0.353042E-02 -0.146287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172723E-08 -0.183693E-04 -0.144352E-02 + Hartree pot. SCF incomplete : -0.128443E-06 -0.796529E-06 -0.850847E-06 + Pulay + GGA : -0.151669E-06 -0.392329E-02 0.120280E+00 + Van der Waals : 0.160162E-07 -0.407188E-05 -0.343895E-02 + ---------------------------------------------------------------- + Total forces( 480) : 0.688757E-06 -0.416114E-03 -0.308905E-01 + atom # 481 + Hellmann-Feynman : 0.554075E-01 -0.312871E-01 -0.686167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316437E-05 -0.285256E-04 -0.235706E-03 + Hartree pot. SCF incomplete : -0.198768E-06 -0.610268E-06 0.967089E-06 + Pulay + GGA : -0.539045E-01 0.304739E-01 0.665832E+00 + Van der Waals : -0.945922E-05 0.119399E-04 -0.311021E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.149016E-02 -0.830451E-03 -0.208808E-01 + atom # 482 + Hellmann-Feynman : -0.103446E-05 0.144274E+00 0.523995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.479211E-08 -0.124798E-04 0.788942E-04 + Hartree pot. SCF incomplete : -0.204567E-06 0.298963E-06 0.649375E-06 + Pulay + GGA : 0.165862E-05 -0.142997E+00 -0.522943E+00 + Van der Waals : -0.201901E-06 -0.722559E-04 -0.422437E-03 + ---------------------------------------------------------------- + Total forces( 482) : 0.212905E-06 0.119322E-02 0.708887E-03 + atom # 483 + Hellmann-Feynman : -0.297380E-05 0.631452E-01 0.474364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349864E-08 0.164405E-04 0.140285E-03 + Hartree pot. SCF incomplete : 0.735534E-07 -0.543907E-06 0.110507E-05 + Pulay + GGA : 0.357380E-05 -0.633973E-01 -0.468941E+00 + Van der Waals : -0.175208E-06 0.148816E-04 -0.164054E-03 + ---------------------------------------------------------------- + Total forces( 483) : 0.494840E-06 -0.221334E-03 0.540029E-02 + atom # 484 + Hellmann-Feynman : 0.650393E-01 0.643462E-01 -0.486071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216524E-04 -0.572731E-06 -0.782327E-04 + Hartree pot. SCF incomplete : -0.261629E-06 0.127507E-05 0.144683E-05 + Pulay + GGA : -0.646319E-01 -0.635496E-01 0.485048E+00 + Van der Waals : -0.283166E-04 -0.185721E-04 0.334411E-03 + ---------------------------------------------------------------- + Total forces( 484) : 0.357100E-03 0.778772E-03 -0.764549E-03 + atom # 485 + Hellmann-Feynman : -0.215405E-05 -0.168339E-01 0.827236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.650987E-09 -0.582246E-05 0.169056E-03 + Hartree pot. SCF incomplete : 0.355647E-06 0.963500E-06 0.239398E-05 + Pulay + GGA : 0.113266E-05 0.148606E-01 -0.823367E+00 + Van der Waals : 0.712233E-06 0.124016E-03 0.354691E-03 + ---------------------------------------------------------------- + Total forces( 485) : 0.471481E-07 -0.185417E-02 0.439548E-02 + atom # 486 + Hellmann-Feynman : -0.117541E-05 -0.191358E-01 -0.488292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.507804E-08 -0.199672E-04 -0.153478E-03 + Hartree pot. SCF incomplete : 0.135666E-06 -0.965381E-06 0.375788E-06 + Pulay + GGA : 0.151965E-05 0.188759E-01 0.482312E+00 + Van der Waals : 0.381775E-06 0.844784E-04 0.167040E-03 + ---------------------------------------------------------------- + Total forces( 486) : 0.856602E-06 -0.196393E-03 -0.596653E-02 + atom # 487 + Hellmann-Feynman : 0.338658E-01 0.187656E-01 0.132236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134430E-04 -0.253285E-04 -0.178685E-03 + Hartree pot. SCF incomplete : 0.228010E-06 0.100631E-05 0.168480E-05 + Pulay + GGA : -0.334274E-01 -0.187524E-01 -0.132706E+00 + Van der Waals : 0.211523E-04 0.245294E-04 0.137700E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.446337E-03 0.133735E-04 -0.509531E-03 + atom # 488 + Hellmann-Feynman : -0.341854E-03 0.113975E+01 -0.136578E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354272E-05 0.422873E-02 0.277106E-02 + Hartree pot. SCF incomplete : -0.182800E-06 0.951313E-06 -0.578996E-06 + Pulay + GGA : 0.450939E-03 -0.111055E+01 0.137612E+02 + Van der Waals : -0.955516E-04 0.106790E-01 -0.792642E-01 + ---------------------------------------------------------------- + Total forces( 488) : 0.980801E-05 0.441084E-01 0.269313E-01 + atom # 489 + Hellmann-Feynman : 0.498754E-05 0.106280E+00 0.277081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.368205E-07 -0.340660E-03 0.160766E-02 + Hartree pot. SCF incomplete : -0.854133E-06 0.152184E-05 0.164021E-05 + Pulay + GGA : -0.865716E-05 -0.102556E+00 -0.274105E+00 + Van der Waals : -0.285282E-06 0.319331E-03 0.305140E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.477221E-05 0.370377E-02 0.763692E-02 + atom # 490 + Hellmann-Feynman : -0.775205E-01 0.200235E+00 -0.198173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.950146E-03 0.228871E-02 -0.739466E-02 + Hartree pot. SCF incomplete : -0.456561E-06 0.281554E-05 0.152054E-05 + Pulay + GGA : 0.714255E-01 -0.195522E+00 0.203661E+01 + Van der Waals : -0.247954E-03 0.174686E-02 -0.563491E-01 + ---------------------------------------------------------------- + Total forces( 490) : -0.539325E-02 0.875189E-02 -0.886116E-02 + atom # 491 + Hellmann-Feynman : -0.121950E+00 -0.702286E-01 0.198101E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195867E-04 -0.302842E-04 0.468855E-02 + Hartree pot. SCF incomplete : -0.619322E-06 -0.338688E-06 -0.123549E-05 + Pulay + GGA : 0.119126E+00 0.685938E-01 -0.199046E+01 + Van der Waals : 0.540419E-04 -0.147100E-04 0.584783E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.279038E-02 -0.168018E-02 0.537129E-01 + atom # 492 + Hellmann-Feynman : -0.436986E-05 -0.534838E-01 0.145912E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665331E-08 0.428419E-03 0.383311E-04 + Hartree pot. SCF incomplete : -0.491240E-07 -0.448491E-06 -0.146598E-05 + Pulay + GGA : 0.422690E-05 0.508423E-01 -0.146489E+02 + Van der Waals : -0.378558E-04 -0.537228E-05 0.885577E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.380412E-04 -0.221883E-02 0.308285E-01 + atom # 493 + Hellmann-Feynman : -0.133560E+00 -0.771349E-01 0.129562E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.720889E-05 -0.382243E-05 -0.128966E-04 + Hartree pot. SCF incomplete : -0.134589E-06 -0.274379E-06 0.112103E-05 + Pulay + GGA : 0.132629E+00 0.765902E-01 -0.110439E-01 + Van der Waals : 0.698852E-04 0.411139E-04 0.748904E-04 + ---------------------------------------------------------------- + Total forces( 493) : -0.868629E-03 -0.507719E-03 0.197544E-02 + atom # 494 + Hellmann-Feynman : -0.458495E-01 -0.463501E-01 -0.184188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103272E-04 -0.210882E-04 -0.145310E-02 + Hartree pot. SCF incomplete : -0.434501E-06 -0.405095E-06 -0.947733E-06 + Pulay + GGA : 0.428913E-01 0.440065E-01 0.154132E+00 + Van der Waals : -0.230407E-05 -0.393519E-05 -0.343916E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.297126E-02 -0.236900E-02 -0.349495E-01 + atom # 495 + Hellmann-Feynman : 0.588110E-05 -0.966800E-01 -0.756342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964255E-09 0.637887E-05 -0.238135E-03 + Hartree pot. SCF incomplete : -0.374839E-07 -0.304436E-06 0.134497E-06 + Pulay + GGA : -0.544687E-05 0.932938E-01 0.730162E+00 + Van der Waals : -0.939347E-07 -0.108110E-04 -0.309087E-03 + ---------------------------------------------------------------- + Total forces( 495) : 0.301851E-06 -0.339095E-02 -0.267273E-01 + atom # 496 + Hellmann-Feynman : -0.318289E-01 -0.184148E-01 0.544656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281534E-06 0.320043E-06 0.754920E-04 + Hartree pot. SCF incomplete : -0.116075E-06 -0.713270E-06 -0.181878E-06 + Pulay + GGA : 0.318107E-01 0.184053E-01 -0.544721E+00 + Van der Waals : 0.303230E-04 0.186304E-04 -0.362764E-03 + ---------------------------------------------------------------- + Total forces( 496) : 0.122998E-04 0.868476E-05 -0.352245E-03 + atom # 497 + Hellmann-Feynman : 0.130679E-01 -0.919746E-02 0.456461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.937127E-06 0.115930E-04 0.139632E-03 + Hartree pot. SCF incomplete : -0.131275E-06 -0.112740E-05 0.517202E-06 + Pulay + GGA : -0.133939E-01 0.925478E-02 -0.451056E+00 + Van der Waals : 0.130227E-04 0.574732E-05 -0.152260E-03 + ---------------------------------------------------------------- + Total forces( 497) : -0.312140E-03 0.735347E-04 0.539310E-02 + atom # 498 + Hellmann-Feynman : 0.540879E-05 -0.503398E-01 -0.544705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365553E-08 -0.187705E-05 -0.965236E-04 + Hartree pot. SCF incomplete : -0.130692E-06 -0.129878E-06 -0.301065E-06 + Pulay + GGA : -0.491511E-05 0.504795E-01 0.542518E+00 + Van der Waals : 0.111160E-06 0.505202E-04 0.360357E-03 + ---------------------------------------------------------------- + Total forces( 498) : 0.470495E-06 0.188242E-03 -0.192327E-02 + atom # 499 + Hellmann-Feynman : -0.162199E+00 -0.936147E-01 0.645016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275532E-04 -0.140848E-04 0.202023E-03 + Hartree pot. SCF incomplete : 0.104532E-06 -0.450532E-06 0.228721E-05 + Pulay + GGA : 0.160042E+00 0.923979E-01 -0.642647E+00 + Van der Waals : 0.934894E-04 0.605200E-04 0.388135E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.209008E-02 -0.117078E-02 0.296138E-02 + atom # 500 + Hellmann-Feynman : 0.144406E-01 0.692937E-01 -0.509790E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149129E-05 0.235484E-04 -0.181441E-03 + Hartree pot. SCF incomplete : -0.306552E-06 -0.158624E-05 -0.225250E-06 + Pulay + GGA : -0.146021E-01 -0.686234E-01 0.504475E+00 + Van der Waals : 0.627491E-05 -0.412260E-04 0.191300E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.156997E-03 0.651009E-03 -0.530574E-02 + atom # 501 + Hellmann-Feynman : -0.282833E-06 -0.447631E-01 0.103920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.529102E-09 0.288156E-04 -0.168748E-03 + Hartree pot. SCF incomplete : -0.290812E-06 -0.593139E-06 0.592159E-06 + Pulay + GGA : 0.550175E-06 0.444186E-01 -0.103133E+00 + Van der Waals : 0.433313E-06 0.519644E-04 0.931007E-04 + ---------------------------------------------------------------- + Total forces( 501) : 0.409315E-06 -0.264306E-03 0.711681E-03 + atom # 502 + Hellmann-Feynman : 0.373571E+01 0.215559E+01 -0.630380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233219E-01 -0.134329E-01 0.278197E-01 + Hartree pot. SCF incomplete : 0.880868E-07 -0.180984E-06 -0.981779E-06 + Pulay + GGA : -0.393115E+01 -0.226832E+01 0.595428E+01 + Van der Waals : 0.203958E-02 0.100094E-02 -0.809746E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.216722E+00 -0.125163E+00 -0.402675E+00 + atom # 503 + Hellmann-Feynman : -0.249418E+00 -0.223908E+00 0.229081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317777E-03 0.106180E-03 0.196083E-02 + Hartree pot. SCF incomplete : -0.434274E-06 -0.766126E-06 0.109539E-05 + Pulay + GGA : 0.239446E+00 0.214378E+00 -0.256317E+00 + Van der Waals : -0.162365E-06 0.256109E-03 0.262307E-02 + ---------------------------------------------------------------- + Total forces( 503) : -0.102910E-01 -0.916811E-02 -0.226507E-01 + atom # 504 + Hellmann-Feynman : 0.138978E-04 -0.288793E+00 -0.280279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881564E-07 0.238627E-02 -0.135017E-01 + Hartree pot. SCF incomplete : -0.134260E-06 0.755450E-06 -0.395090E-06 + Pulay + GGA : 0.154486E-04 0.271591E+00 0.275177E+01 + Van der Waals : -0.398259E-04 0.504369E-02 -0.422232E-01 + ---------------------------------------------------------------- + Total forces( 504) : -0.107019E-04 -0.977134E-02 -0.106748E+00 + atom # 505 + Hellmann-Feynman : 0.201953E-03 0.120403E-02 -0.372866E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207553E-06 0.234337E-03 -0.140665E-02 + Hartree pot. SCF incomplete : 0.321467E-06 0.544895E-06 -0.445480E-05 + Pulay + GGA : -0.191694E-03 -0.131661E-02 0.489438E+01 + Van der Waals : -0.135538E-04 0.281834E-04 -0.108633E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.318125E-05 0.150486E-03 0.105567E+01 + atom # 506 + Hellmann-Feynman : 0.608710E-05 0.222568E-05 0.103250E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.591021E-07 0.790721E-05 -0.546361E+00 + Hartree pot. SCF incomplete : 0.265719E-07 -0.545430E-08 -0.198866E-05 + Pulay + GGA : -0.424375E-05 0.415396E-05 -0.930011E+01 + Van der Waals : 0.100931E-08 -0.112889E-07 -0.157091E-01 + ---------------------------------------------------------------- + Total forces( 506) : 0.181183E-05 0.142701E-04 0.462764E+00 + atom # 507 + Hellmann-Feynman : -0.692581E-05 0.163746E-03 0.160279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.618185E-07 -0.156016E-04 -0.755644E-01 + Hartree pot. SCF incomplete : 0.232970E-07 0.722683E-07 0.653920E-05 + Pulay + GGA : 0.234788E-05 -0.398092E-04 -0.134019E+01 + Van der Waals : 0.794569E-08 -0.133501E-05 -0.364822E-01 + ---------------------------------------------------------------- + Total forces( 507) : -0.448487E-05 0.107072E-03 0.150566E+00 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 92.850 s, Wall clock time: 92.829 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525114967769E+08 eV + | Total energy corrected : -0.228525115008009E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525115048249E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.338432758632595E-06 0.997144239222614E-03 0.197454664944321E-02 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 -0.123275285231233E-06 -0.122493309614287E-04 -0.354457544594209E-03 + | 7 0.553017794170989E-06 0.400753287216161E-06 0.525507543399933E-02 + | 8 -0.161859519562410E-03 -0.942159136115983E-04 -0.192234149883111E-02 + | 9 0.120033606807861E-06 0.243721066822615E-02 0.296723396680521E-02 + | 10 0.426460821479443E-06 -0.208035268603511E-05 -0.432077065493715E-02 + | 11 0.243573715514594E-03 0.148002358540069E-03 0.714126578851139E-03 + | 12 0.447169432632275E-04 0.250322472496664E+00 -0.402665674233178E+00 + | 13 -0.659377128109646E-06 0.865145566126455E-04 -0.329018674464616E-01 + | 14 0.861016473387386E-02 0.497145061680426E-02 -0.106781050085970E+00 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 -0.517747707522750E-04 -0.378683448436016E-04 0.267404242023319E-02 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.662564688877213E-04 -0.268406639441543E-03 0.942129481042742E-03 + | 21 0.218378574099120E-03 0.233469891424635E-03 0.539486582589042E-02 + | 22 -0.811948691281148E-07 -0.115913950626997E-03 -0.709592590697655E-03 + | 23 0.524307021544545E-03 0.400011535693582E-02 0.261388950157861E-02 + | 24 0.637292568829417E-03 -0.186139206333104E-03 -0.530848117536056E-02 + | 25 -0.563905741878482E-07 -0.211181713633811E-03 -0.173108234067094E-02 + | 26 -0.898661201212232E-02 0.231484502272668E-01 -0.230587623952260E-01 + | 27 -0.286983245867432E-02 0.134948549073526E-01 -0.225914705832982E-01 + | 28 -0.260723679216012E-04 0.241619610163613E-01 -0.688542944850739E-01 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 0.757148852248254E-03 -0.903668563023603E-05 0.330492655872053E-02 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 0.469886874911757E-03 0.831641999618183E-03 0.118419348795685E-02 + | 35 -0.444905284670959E-03 -0.556238079868466E-03 0.484118481205081E-02 + | 36 -0.215645582108937E-03 0.100191435618419E-03 -0.393892297882153E-03 + | 37 0.145558520233146E-02 -0.170818056229952E-02 0.101172453720907E-01 + | 38 -0.107337047184378E-02 0.305807038098388E-03 -0.486164889577892E-02 + | 39 -0.731492353956404E-03 0.892838214022844E-03 -0.229922770362534E-02 + | 40 -0.212331155951265E-02 0.384146485951700E-03 -0.185194092128138E-01 + | 41 0.200988374869581E-03 -0.254639148150842E-02 0.811593914061431E-02 + | 42 -0.126001772216812E-02 0.682002661066019E-02 -0.248576895996687E-01 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 0.377464178552876E-03 0.652919262036542E-03 0.330608320972036E-02 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 0.955821281113570E-03 -0.625512527784700E-05 0.118448537178495E-02 + | 49 -0.674528466432911E-03 -0.390181995055747E-03 0.557985035095061E-02 + | 50 0.628098140101023E-03 0.360799114840187E-03 -0.143441392486023E-02 + | 51 -0.775941612556922E-03 0.215345123726314E-02 0.101239748496144E-01 + | 52 -0.369067396715978E-04 -0.244207969530902E-04 -0.316542754050411E-02 + | 53 0.112178646666285E-02 0.653691486113768E-03 0.344173857796737E-02 + | 54 -0.742446003271471E-03 -0.201299961752789E-02 -0.185175612336052E-01 + | 55 0.168219061275700E-03 0.130206377690108E-03 0.213316293627160E-02 + | 56 -0.950445743256226E-03 -0.484313456315070E-03 -0.199813825160819E-01 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 -0.539821693270197E-04 -0.347031296925325E-04 0.267455179789171E-02 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 -0.266044941919664E-03 0.807931055727965E-04 0.938803911586181E-03 + | 63 -0.704954778537002E-03 -0.104819808797908E-03 0.484194413908160E-02 + | 64 -0.184964074673064E-04 -0.236249704493935E-03 -0.393467566804419E-03 + | 65 0.371089520375762E-02 -0.150178888403415E-02 0.260411836910391E-02 + | 66 -0.273458335030614E-03 -0.107891224440767E-02 -0.486565138416121E-02 + | 67 0.403224009198537E-03 -0.106140214318726E-02 -0.230159360136221E-02 + | 68 0.154916557071605E-01 -0.193710204552267E-01 -0.230012891532259E-01 + | 69 -0.212977282624771E-02 0.150379532209568E-02 0.811076608907160E-02 + | 70 0.522635657673202E-02 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0.150566272384110E+00 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.752402197 Ha -912146.082345471 eV + C Energy : -706.993381283 Ha -19238.268737043 eV + Total XC Energy : -34227.745783479 Ha -931384.351082514 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.173360477 Ha -860673.597729095 eV + C Energy LDA : -1297.423306852 Ha -35304.684462004 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 11809.160 s 11820.192 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.105567E+01 eV/A. + Maximum force component is 0.105567E+01 eV/A. + Present geometry is not yet converged. + + Relaxation step number 2: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -4.86E-01 eV / -4.37E-01 eV = 1.1134 + | Harmonic / expected gain: -5.07E-01 eV / -4.37E-01 eV = 1.1607 + | Enlarge trust radius to 4.00E-01 A. + | Hessian eigenvalues (eV/A^2): 2.02E+00 ... 2.72E+02 + | Use Quasi-Newton step of length |H^-1 F| = 1.98E-01 A. + Finished advancing geometry + | Time : 0.508 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 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0.94445221 0.72220356 0.19405171 Cu + atom_frac 0.88953762 0.77907532 0.27173375 Cu + atom_frac 0.83338765 0.66677593 0.23288651 Cu + atom_frac 0.94449455 0.72254843 0.25220519 Cu + atom_frac 0.88888889 0.94444444 0.03881295 Cu + atom_frac 0.94444444 0.88888889 0.01940648 Cu + atom_frac 0.88886170 0.94443066 0.09704223 Cu + atom_frac 0.83333333 0.83333333 0.05821943 Cu + atom_frac 0.94444444 0.88888889 0.07762591 Cu + atom_frac 0.88888809 0.94444412 0.15524876 Cu + atom_frac 0.83333019 0.83333916 0.11646218 Cu + atom_frac 0.94444337 0.88888673 0.13583732 Cu + atom_frac 0.88875323 0.94437797 0.21343551 Cu + atom_frac 0.83333463 0.83334403 0.17462817 Cu + atom_frac 0.94442864 0.88885730 0.19404614 Cu + atom_frac 0.88705184 0.94352527 0.27100958 Cu + atom_frac 0.83292605 0.83306978 0.23275349 Cu + atom_frac 0.94424863 0.88849869 0.25179966 Cu + atom_frac 0.00000267 0.00000481 0.28832423 Cu + atom_frac 0.00000139 0.00000284 0.31586314 O + atom_frac 0.00000209 0.00000403 0.30517558 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240613, Time : 193307.546 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5542 + | Number of centers in hartree multipole : 3550 + | Number of centers in electron density summation: 3053 + | Number of centers in basis integrals : 3192 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3053 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109881078 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 164507 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 70.291 + | Standard deviation of batch sizes: 21.624 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 37069.06 kbyte instead of 81510.91 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8190475 + | Numerical average free-atom electrostatic potential : -6.17406964 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032537316 + | Charge integration error : 0.0032537316 + | Normalization factor for density and gradient : 0.9999997780 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032537316 + | Charge integration error : 0.0032537316 + | Normalization factor for density and gradient : 0.9999997780 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2071 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7842200 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9486.503 s, elapsed 12830.526 s + | Time get_set_sparse_local_matrix_scalapack: 1.183388 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.072 s + Finished Gram-Schmidt orthonormalization + | Time : 9.518 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.095 s 77.098 s + | Boundary condition initialization : 2.630 s 2.627 s + | Integration : 38.789 s 38.416 s + | Grid partitioning : 9.573 s 9.571 s + | Preloading free-atom quantities on grid : 7.603 s 7.604 s + | Free-atom superposition energy : 0.519 s 0.519 s + | K.-S. eigenvector reorthonormalization : 9.551 s 9.521 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.837658 s + Time summed over all CPUs for getting density from density matrix: real work 17818.557 s, elapsed 26124.226 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + Integration grid: deviation in total charge ( - N_e) = -3.637979E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 55.951 s 55.952 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240613, Time : 193520.604 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : -0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.743012E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148626E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.746099E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.02807178 eV/Angstrom + | Dipole correction potential jump : -3.00347094 eV + Time summed over all CPUs for potential: real work 4278.585 s, elapsed 17965.830 s + | RMS charge density error from multipole expansion : 0.453665E-01 + | Average real-space part of the electrostatic potential : -0.23994406 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.058 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11563.224 s, elapsed 14150.813 s + | Time get_set_full_local_matrix_scalapack: 1.593211 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.064 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1187E-03, 0.2194E+02 + Finished singularity check of overlap matrix + | Time : 12.314 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time 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0.918586 24.99599 + 10066 0.00000 0.919225 25.01338 + 10067 0.00000 0.919432 25.01901 + 10068 0.00000 0.920116 25.03762 + 10069 0.00000 0.920595 25.05065 + 10070 0.00000 0.920820 25.05678 + 10071 0.00000 0.920917 25.05943 + 10072 0.00000 0.920984 25.06124 + 10073 0.00000 0.921025 25.06236 + 10074 0.00000 0.921256 25.06866 + 10075 0.00000 0.921903 25.08627 + 10076 0.00000 0.922113 25.09198 + 10077 0.00000 0.922905 25.11353 + 10078 0.00000 0.923160 25.12045 + 10079 0.00000 0.923488 25.12938 + 10080 0.00000 0.923625 25.13312 + 10081 0.00000 0.923710 25.13544 + 10082 0.00000 0.924064 25.14506 + 10083 0.00000 0.924658 25.16121 + 10084 0.00000 0.925029 25.17133 + 10085 0.00000 0.925370 25.18060 + 10086 0.00000 0.925752 25.19101 + 10087 0.00000 0.926062 25.19943 + 10088 0.00000 0.926157 25.20200 + 10089 0.00000 0.926742 25.21792 + 10090 0.00000 0.926885 25.22182 + 10091 0.00000 0.927162 25.22936 + 10092 0.00000 0.927843 25.24789 + 10093 0.00000 0.927983 25.25171 + 10094 0.00000 0.928157 25.25644 + 10095 0.00000 0.928275 25.25965 + 10096 0.00000 0.928327 25.26105 + 10097 0.00000 0.928349 25.26167 + 10098 0.00000 0.928528 25.26652 + 10099 0.00000 0.928626 25.26920 + 10100 0.00000 0.928847 25.27521 + 10101 0.00000 0.928986 25.27900 + 10102 0.00000 0.929248 25.28614 + 10103 0.00000 0.929289 25.28724 + 10104 0.00000 0.929815 25.30156 + 10105 0.00000 0.930088 25.30898 + 10106 0.00000 0.930284 25.31432 + 10107 0.00000 0.930623 25.32353 + 10108 0.00000 0.930958 25.33267 + 10109 0.00000 0.931135 25.33747 + 10110 0.00000 0.931444 25.34587 + 10111 0.00000 0.931685 25.35244 + 10112 0.00000 0.931824 25.35622 + 10113 0.00000 0.932517 25.37508 + 10114 0.00000 0.933575 25.40387 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.81843894 eV (relative to internal zero) + | Occupation number: 1.57223851 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.80922526 eV (relative to internal zero) + | Occupation number: 0.61006315 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00921368 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -1.64029055 eV + | Potential vacuum level, "lower" slab surface: 1.36318039 eV + | Work function ("upper" slab surface) : 3.17254084 eV + | Work function ("lower" slab surface) : 6.17601178 eV + | VBM (reference: upper vacuum level) : 3.17814839 eV + | CBM (reference: upper vacuum level) : 3.16893471 eV + + Total energy components: + | Sum of eigenvalues : -488663.30588569 Ha -13297205.10749656 eV + | XC energy correction : -34233.15133300 Ha -931531.44356895 eV + | XC potential correction : 44484.72072012 Ha 1210490.83989018 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 902.36766495 Ha 24554.67349129 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016715 Ha -0.00454833 eV + | --------------------------- + | Total energy : -839815.81834819 Ha -22852551.14225481 eV + | Total energy, T -> 0 : -839815.81851534 Ha -22852551.14680315 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839815.81868249 Ha -22852551.15135148 eV + + Derived energy quantities: + | Kinetic energy : 852354.12683465 Ha 23193735.87545944 eV + | Electrostatic energy : -1657936.79384984 Ha -45114755.57414530 eV + | Energy correction for multipole + | error in Hartree potential : -0.07936516 Ha -2.15963594 eV + | Sum of eigenvalues per atom : -26227.22900887 eV + | Total energy (T->0) per atom : -45074.06537831 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.06538728 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.761192 s + Time summed over all CPUs for getting density from density matrix: real work 18064.410 s, elapsed 19297.063 s + Integration grid: deviation in total charge ( - N_e) = 7.639755E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1882E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 163.207 s 163.217 s + | Charge density update : 42.347 s 42.350 s + | Density mixing & preconditioning : 0.005 s 0.003 s + | Hartree multipole update : 0.094 s 0.094 s + | Hartree multipole summation : 35.276 s 35.278 s + | Integration : 27.745 s 27.746 s + | Solution of K.-S. eqns. : 57.662 s 57.670 s + | Total energy evaluation : 0.029 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 58.988 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240613, Time : 203631.861 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9987119912 + | Charge integration error : -0.0012880088 + | Normalization factor for density and gradient : 1.0000000879 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.174571E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149186E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.174613E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.12644492 eV/Angstrom + | Dipole correction potential jump : 13.52866098 eV + Time summed over all CPUs for potential: real work 4165.604 s, elapsed 4438.763 s + | RMS charge density error from multipole expansion : 0.451849E-01 + | Average real-space part of the electrostatic potential : -0.24083586 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.753 s, elapsed 12685.297 s + | Time get_set_full_local_matrix_scalapack: 1.951719 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.817 s + Finished solving standard eigenproblem + | Time : 21.546 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -2.02898800 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -2.02966256 eV (relative to internal zero) + | Occupation number: 1.07600081 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.02835528 eV (relative to internal zero) + | Occupation number: 0.92870028 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00130728 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00363278 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -489045.73255839 Ha -13307611.46673060 eV + | XC energy correction : -34232.46639219 Ha -931512.80538108 eV + | XC potential correction : 44483.82526462 Ha 1210466.47330637 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 1194.68425331 Ha 32509.01257289 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00029066 Ha -0.00790916 eV + | --------------------------- + | Total energy : -839906.13894722 Ha -22855008.89080321 eV + | Total energy, T -> 0 : -839906.13923788 Ha -22855008.89871236 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839906.13952853 Ha -22855008.90662152 eV + + Derived energy quantities: + | Kinetic energy : 852256.87071045 Ha 23191089.40166885 eV + | Electrostatic energy : -1657930.54326548 Ha -45114585.48709098 eV + | Energy correction for multipole + | error in Hartree potential : -0.07907387 Ha -2.15170951 eV + | Sum of eigenvalues per atom : -26247.75437225 eV + | Total energy (T->0) per atom : -45078.91301521 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45078.91303081 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.866942 s + Time summed over all CPUs for getting density from density matrix: real work 18076.133 s, elapsed 19328.739 s + Integration grid: deviation in total charge ( - N_e) = 6.912160E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2380E+01 + | Change of sum of eigenvalues : -0.1041E+05 eV + | Change of total energy : -0.2458E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 3437.982 s 148.098 s + | Charge density update : 42.515 s 42.517 s + | Density mixing & preconditioning : 3327.580 s 37.561 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.793 s 8.794 s + | Integration : 24.883 s 24.885 s + | Solution of K.-S. eqns. : 34.173 s 34.180 s + | Total energy evaluation : 0.008 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240613, Time : 203900.013 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0062568992 + | Charge integration error : 0.0062568992 + | Normalization factor for density and gradient : 0.9999995732 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.195243E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149684E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.195261E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.07802477 eV/Angstrom + | Dipole correction potential jump : 8.34806730 eV + Time summed over all CPUs for potential: real work 4162.799 s, elapsed 4438.306 s + | RMS charge density error from multipole expansion : 0.451953E-01 + | Average real-space part of the electrostatic potential : -0.24111987 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.922 s, elapsed 12677.465 s + | Time get_set_full_local_matrix_scalapack: 1.936521 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.836 s + Finished solving standard eigenproblem + | Time : 21.383 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.45021981 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -3.45124070 eV (relative to internal zero) + | Occupation number: 1.11479594 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -3.45014387 eV (relative to internal zero) + | Occupation number: 0.99143146 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00109683 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488828.29977186 Ha -13301694.81957341 eV + | XC energy correction : -34232.20687942 Ha -931505.74367946 eV + | XC potential correction : 44483.48616270 Ha 1210457.24587369 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 1042.77206802 Ha 28375.27168862 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00038528 Ha -0.01048403 eV + | --------------------------- + | Total energy : -839840.69793514 Ha -22853228.15026134 eV + | Total energy, T -> 0 : -839840.69832042 Ha -22853228.16074538 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839840.69870570 Ha -22853228.17122941 eV + + Derived energy quantities: + | Kinetic energy : 852319.75355632 Ha 23192800.53096619 eV + | Electrostatic energy : -1657928.24461203 Ha -45114522.93754806 eV + | Energy correction for multipole + | error in Hartree potential : -0.07866060 Ha -2.14046387 eV + | Sum of eigenvalues per atom : -26236.08445675 eV + | Total energy (T->0) per atom : -45075.40071153 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45075.40073221 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.357 s + | Time get_set_full_local_matrix_scalapack: 1.742614 s + Time summed over all CPUs for getting density from density matrix: real work 18089.002 s, elapsed 19274.822 s + Integration grid: deviation in total charge ( - N_e) = 6.002665E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2280E+02 + | Change of sum of eigenvalues : 0.5917E+04 eV + | Change of total energy : 0.1781E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.959 s 117.924 s + | Charge density update : 42.312 s 42.315 s + | Density mixing & preconditioning : 7.832 s 7.786 s + | Hartree multipole update : 0.097 s 0.098 s + | Hartree multipole summation : 8.813 s 8.813 s + | Integration : 24.865 s 24.867 s + | Solution of K.-S. eqns. : 33.987 s 33.993 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240613, Time : 204057.981 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9937934763 + | Charge integration error : -0.0062065237 + | Normalization factor for density and gradient : 1.0000004234 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.449520E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148595E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.449548E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.07346944 eV/Angstrom + | Dipole correction potential jump : 7.86068075 eV + Time summed over all CPUs for potential: real work 4164.486 s, elapsed 4439.532 s + | RMS charge density error from multipole expansion : 0.451822E-01 + | Average real-space part of the electrostatic potential : -0.24136507 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.167 s, elapsed 12681.399 s + | Time get_set_full_local_matrix_scalapack: 1.965690 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.459 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.56573566 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -3.56583767 eV (relative to internal zero) + | Occupation number: 1.01151034 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -3.56546786 eV (relative to internal zero) + | Occupation number: 0.96978941 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00036981 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00467710 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488810.54438209 Ha -13301211.67083533 eV + | XC energy correction : -34232.20714683 Ha -931505.75095598 eV + | XC potential correction : 44483.48670640 Ha 1210457.26066849 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 1029.87639678 Ha 28024.36262033 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00047896 Ha -0.01303308 eV + | --------------------------- + | Total energy : -839835.83794030 Ha -22853095.90307327 eV + | Total energy, T -> 0 : -839835.83841926 Ha -22853095.91610634 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839835.83889822 Ha -22853095.92913942 eV + + Derived energy quantities: + | Kinetic energy : 852324.69895831 Ha 23192935.10220137 eV + | Electrostatic energy : -1657928.32975179 Ha -45114525.25431866 eV + | Energy correction for multipole + | error in Hartree potential : -0.07943205 Ha -2.16145615 eV + | Sum of eigenvalues per atom : -26235.13150066 eV + | Total energy (T->0) per atom : -45075.13987398 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45075.13989968 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.836778 s + Time summed over all CPUs for getting density from density matrix: real work 18086.619 s, elapsed 19348.034 s + Integration grid: deviation in total charge ( - N_e) = 8.913048E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1244E+02 + | Change of sum of eigenvalues : 0.4831E+03 eV + | Change of total energy : 0.1322E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.289 s 118.262 s + | Charge density update : 42.499 s 42.502 s + | Density mixing & preconditioning : 7.823 s 7.782 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.795 s 8.796 s + | Integration : 24.870 s 24.871 s + | Solution of K.-S. eqns. : 34.160 s 34.163 s + | Total energy evaluation : 0.004 s 0.010 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240613, Time : 204256.293 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9903883422 + | Charge integration error : -0.0096116578 + | Normalization factor for density and gradient : 1.0000006557 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.313387E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148782E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.311223E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.06886946 eV/Angstrom + | Dipole correction potential jump : 7.36851710 eV + Time summed over all CPUs for potential: real work 4165.875 s, elapsed 4446.454 s + | RMS charge density error from multipole expansion : 0.451573E-01 + | Average real-space part of the electrostatic potential : -0.24173482 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.795 s, elapsed 12699.405 s + | Time get_set_full_local_matrix_scalapack: 1.974560 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.859 s + Finished solving standard eigenproblem + | Time : 21.619 s + Finished back-transformation of eigenvectors + | Time : 3.065 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -3.70412597 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -3.70441328 eV (relative to internal zero) + | Occupation number: 1.03241033 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -3.70360016 eV (relative to internal zero) + | Occupation number: 0.94072341 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00081312 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00202786 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488787.87663843 Ha -13300594.85014692 eV + | XC energy correction : -34232.21989059 Ha -931506.09773138 eV + | XC potential correction : 44483.50353588 Ha 1210457.71862181 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 1011.62714246 Ha 27527.77514420 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00057280 Ha -0.01558675 eV + | --------------------------- + | Total energy : -839831.41536525 Ha -22852975.55868307 eV + | Total energy, T -> 0 : -839831.41593805 Ha -22852975.57426982 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839831.41651086 Ha -22852975.58985656 eV + + Derived energy quantities: + | Kinetic energy : 852329.19622001 Ha 23193057.47891874 eV + | Electrostatic energy : -1657928.39169468 Ha -45114526.93987042 eV + | Energy correction for multipole + | error in Hartree potential : -0.08087390 Ha -2.20069080 eV + | Sum of eigenvalues per atom : -26233.91489181 eV + | Total energy (T->0) per atom : -45074.90251335 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.90254410 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.833207 s + Time summed over all CPUs for getting density from density matrix: real work 18087.314 s, elapsed 19315.079 s + Integration grid: deviation in total charge ( - N_e) = 7.457857E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1104E+02 + | Change of sum of eigenvalues : 0.6168E+03 eV + | Change of total energy : 0.1203E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.373 s 118.336 s + | Charge density update : 42.436 s 42.439 s + | Density mixing & preconditioning : 7.819 s 7.773 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.798 s 8.799 s + | Integration : 24.905 s 24.906 s + | Solution of K.-S. eqns. : 34.274 s 34.279 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240613, Time : 204454.683 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9905099293 + | Charge integration error : -0.0094900707 + | Normalization factor for density and gradient : 1.0000006474 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.387290E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147198E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.387713E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.06084292 eV/Angstrom + | Dipole correction potential jump : 6.50973701 eV + Time summed over all CPUs for potential: real work 4166.796 s, elapsed 4451.317 s + | RMS charge density error from multipole expansion : 0.451365E-01 + | Average real-space part of the electrostatic potential : -0.24221121 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.780 s, elapsed 12677.286 s + | Time get_set_full_local_matrix_scalapack: 1.973857 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.478 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.02235299 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.02305695 eV (relative to internal zero) + | Occupation number: 1.07930223 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.02123594 eV (relative to internal zero) + | Occupation number: 0.87447655 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00182101 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00252185 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488754.64551748 Ha -13299690.58533734 eV + | XC energy correction : -34232.18939672 Ha -931505.26795089 eV + | XC potential correction : 44483.46374459 Ha 1210456.63584586 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 985.19747006 Ha 26808.58716618 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00035467 Ha -0.00965098 eV + | --------------------------- + | Total energy : -839824.62321412 Ha -22852790.73484697 eV + | Total energy, T -> 0 : -839824.62356878 Ha -22852790.74449795 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839824.62392345 Ha -22852790.75414893 eV + + Derived energy quantities: + | Kinetic energy : 852335.49523330 Ha 23193228.88379131 eV + | Electrostatic energy : -1657927.92905070 Ha -45114514.35068739 eV + | Energy correction for multipole + | error in Hartree potential : -0.08241681 Ha -2.24267551 eV + | Sum of eigenvalues per atom : -26232.13133203 eV + | Total energy (T->0) per atom : -45074.53795759 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.53797663 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.795353 s + Time summed over all CPUs for getting density from density matrix: real work 18084.307 s, elapsed 19323.733 s + Integration grid: deviation in total charge ( - N_e) = 7.639755E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9980E+01 + | Change of sum of eigenvalues : 0.9043E+03 eV + | Change of total energy : 0.1848E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.222 s 118.181 s + | Charge density update : 42.400 s 42.402 s + | Density mixing & preconditioning : 7.824 s 7.774 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.801 s 8.802 s + | Integration : 24.861 s 24.862 s + | Solution of K.-S. eqns. : 34.189 s 34.194 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240613, Time : 204652.916 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9951104538 + | Charge integration error : -0.0048895462 + | Normalization factor for density and gradient : 1.0000003336 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.303826E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146621E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.304080E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.05379677 eV/Angstrom + | Dipole correction potential jump : 5.75585180 eV + Time summed over all CPUs for potential: real work 4167.205 s, elapsed 4451.843 s + | RMS charge density error from multipole expansion : 0.451150E-01 + | Average real-space part of the electrostatic potential : -0.24241023 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.138 s, elapsed 12686.714 s + | Time get_set_full_local_matrix_scalapack: 1.961394 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.863 s + Finished solving standard eigenproblem + | Time : 21.456 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.27563060 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.27671394 eV (relative to internal zero) + | Occupation number: 1.12176519 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.27549829 eV (relative to internal zero) + | Occupation number: 0.98507122 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00121565 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00364389 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488745.20742549 Ha -13299433.76178732 eV + | XC energy correction : -34232.16846474 Ha -931504.69836290 eV + | XC potential correction : 44483.43627346 Ha 1210455.88831840 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 980.02686895 Ha 26667.88795123 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00044163 Ha -0.01201749 eV + | --------------------------- + | Total energy : -839820.36226240 Ha -22852674.78845137 eV + | Total energy, T -> 0 : -839820.36270403 Ha -22852674.80046885 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839820.36314567 Ha -22852674.81248634 eV + + Derived energy quantities: + | Kinetic energy : 852339.46055728 Ha 23193336.78574685 eV + | Electrostatic energy : -1657927.65435494 Ha -45114506.87583531 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296825 Ha -2.25768094 eV + | Sum of eigenvalues per atom : -26231.62477670 eV + | Total energy (T->0) per atom : -45074.30927114 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.30929484 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.794252 s + Time summed over all CPUs for getting density from density matrix: real work 18088.165 s, elapsed 19324.353 s + Integration grid: deviation in total charge ( - N_e) = 9.640644E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8477E+01 + | Change of sum of eigenvalues : 0.2568E+03 eV + | Change of total energy : 0.1159E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.210 s 118.173 s + | Charge density update : 42.435 s 42.438 s + | Density mixing & preconditioning : 7.826 s 7.778 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.803 s 8.804 s + | Integration : 24.880 s 24.881 s + | Solution of K.-S. eqns. : 34.125 s 34.132 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240613, Time : 204851.144 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9969881495 + | Charge integration error : -0.0030118505 + | Normalization factor for density and gradient : 1.0000002055 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.272411E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146639E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.272170E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.04706117 eV/Angstrom + | Dipole correction potential jump : 5.03519307 eV + Time summed over all CPUs for potential: real work 4167.225 s, elapsed 4449.710 s + | RMS charge density error from multipole expansion : 0.450880E-01 + | Average real-space part of the electrostatic potential : -0.24243476 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.624 s, elapsed 12688.532 s + | Time get_set_full_local_matrix_scalapack: 1.962940 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.899 s + Finished solving standard eigenproblem + | Time : 21.519 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.52608363 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.53065512 eV (relative to internal zero) + | Occupation number: 1.48204878 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.52473937 eV (relative to internal zero) + | Occupation number: 0.84922520 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00591575 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00737711 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488760.10083804 Ha -13299839.03216281 eV + | XC energy correction : -34232.15211868 Ha -931504.25356398 eV + | XC potential correction : 44483.41472583 Ha 1210455.30197742 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 997.96151693 Ha 27155.91455333 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00031666 Ha -0.00861663 eV + | --------------------------- + | Total energy : -839817.32622854 Ha -22852592.17376682 eV + | Total energy, T -> 0 : -839817.32654520 Ha -22852592.18238344 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839817.32686185 Ha -22852592.19100007 eV + + Derived energy quantities: + | Kinetic energy : 852342.36212149 Ha 23193415.74132618 eV + | Electrostatic energy : -1657927.53623135 Ha -45114503.66152901 eV + | Energy correction for multipole + | error in Hartree potential : -0.08301953 Ha -2.25907642 eV + | Sum of eigenvalues per atom : -26232.42412655 eV + | Total energy (T->0) per atom : -45074.14631634 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.14633333 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.824435 s + Time summed over all CPUs for getting density from density matrix: real work 18087.319 s, elapsed 19328.157 s + Integration grid: deviation in total charge ( - N_e) = 8.913048E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6964E+01 + | Change of sum of eigenvalues : -0.4053E+03 eV + | Change of total energy : 0.8261E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.246 s 118.205 s + | Charge density update : 42.467 s 42.469 s + | Density mixing & preconditioning : 7.742 s 7.691 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.798 s 8.799 s + | Integration : 24.884 s 24.885 s + | Solution of K.-S. eqns. : 34.213 s 34.220 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240613, Time : 205049.404 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999625536 + | Charge integration error : -0.0000374464 + | Normalization factor for density and gradient : 1.0000000026 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.496801E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146852E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.497588E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.04664668 eV/Angstrom + | Dipole correction potential jump : 4.99084554 eV + Time summed over all CPUs for potential: real work 4166.915 s, elapsed 4449.769 s + | RMS charge density error from multipole expansion : 0.450768E-01 + | Average real-space part of the electrostatic potential : -0.24236258 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.834 s, elapsed 12674.915 s + | Time get_set_full_local_matrix_scalapack: 1.973656 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.624 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.53832537 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.54245991 eV (relative to internal zero) + | Occupation number: 1.44125862 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.53654028 eV (relative to internal zero) + | Occupation number: 0.80069320 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00591963 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00614750 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488768.59661728 Ha -13300070.21407808 eV + | XC energy correction : -34232.15508977 Ha -931504.33441126 eV + | XC potential correction : 44483.41856418 Ha 1210455.40642421 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 1006.46381730 Ha 27387.27391796 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00032495 Ha -0.00884241 eV + | --------------------------- + | Total energy : -839817.31884013 Ha -22852591.97271794 eV + | Total energy, T -> 0 : -839817.31916509 Ha -22852591.98156036 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839817.31949004 Ha -22852591.99040277 eV + + Derived energy quantities: + | Kinetic energy : 852342.45540020 Ha 23193418.27956899 eV + | Electrostatic energy : -1657927.61915057 Ha -45114505.91787567 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286129 Ha -2.25477045 eV + | Sum of eigenvalues per atom : -26232.88010666 eV + | Total energy (T->0) per atom : -45074.14592024 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.14593768 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.874802 s + Time summed over all CPUs for getting density from density matrix: real work 18088.062 s, elapsed 19292.887 s + Integration grid: deviation in total charge ( - N_e) = 6.366463E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5981E+01 + | Change of sum of eigenvalues : -0.2312E+03 eV + | Change of total energy : 0.2010E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.377 s 118.336 s + | Charge density update : 42.417 s 42.420 s + | Density mixing & preconditioning : 7.824 s 7.774 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.798 s 8.799 s + | Integration : 24.857 s 24.858 s + | Solution of K.-S. eqns. : 34.339 s 34.344 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240613, Time : 205247.783 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998950524 + | Charge integration error : -0.0001049476 + | Normalization factor for density and gradient : 1.0000000072 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.380641E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147053E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.381309E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.04596765 eV/Angstrom + | Dipole correction potential jump : 4.91819454 eV + Time summed over all CPUs for potential: real work 4166.358 s, elapsed 4450.166 s + | RMS charge density error from multipole expansion : 0.450600E-01 + | Average real-space part of the electrostatic potential : -0.24227976 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.033 s, elapsed 12694.880 s + | Time get_set_full_local_matrix_scalapack: 1.941767 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.678 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.56179591 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.56534889 eV (relative to internal zero) + | Occupation number: 1.38466174 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.56081243 eV (relative to internal zero) + | Occupation number: 0.88938329 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00453646 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00599590 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488774.70637420 Ha -13300236.46902305 eV + | XC energy correction : -34232.15890894 Ha -931504.43833635 eV + | XC potential correction : 44483.42349656 Ha 1210455.54064136 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 1012.70147403 Ha 27557.00919367 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00032936 Ha -0.00896241 eV + | --------------------------- + | Total energy : -839817.18982712 Ha -22852588.46209515 eV + | Total energy, T -> 0 : -839817.19015648 Ha -22852588.47105756 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839817.19048584 Ha -22852588.48001997 eV + + Derived energy quantities: + | Kinetic energy : 852342.66492819 Ha 23193423.98111574 eV + | Electrostatic energy : -1657927.69584637 Ha -45114508.00487454 eV + | Energy correction for multipole + | error in Hartree potential : -0.08269873 Ha -2.25034689 eV + | Sum of eigenvalues per atom : -26233.20802569 eV + | Total energy (T->0) per atom : -45074.13899617 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.13901385 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.336 s + | Time get_set_full_local_matrix_scalapack: 1.787116 s + Time summed over all CPUs for getting density from density matrix: real work 18088.751 s, elapsed 19275.079 s + Integration grid: deviation in total charge ( - N_e) = 8.549250E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5989E+01 + | Change of sum of eigenvalues : -0.1663E+03 eV + | Change of total energy : 0.3511E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.341 s 118.311 s + | Charge density update : 42.340 s 42.342 s + | Density mixing & preconditioning : 7.822 s 7.783 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.799 s 8.800 s + | Integration : 24.897 s 24.898 s + | Solution of K.-S. eqns. : 34.340 s 34.344 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240613, Time : 205446.144 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9767795057 + | Charge integration error : -0.0232204943 + | Normalization factor for density and gradient : 1.0000015840 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.717824E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.145217E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.722546E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01205613 eV/Angstrom + | Dipole correction potential jump : 1.28991560 eV + Time summed over all CPUs for potential: real work 4166.888 s, elapsed 4456.887 s + | RMS charge density error from multipole expansion : 0.448645E-01 + | Average real-space part of the electrostatic potential : -0.24261260 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.629 s, elapsed 12684.801 s + | Time get_set_full_local_matrix_scalapack: 1.967702 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.398 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.13942439 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.14599159 eV (relative to internal zero) + | Occupation number: 1.64697797 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.13927728 eV (relative to internal zero) + | Occupation number: 0.98340176 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00671432 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01238185 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488754.23142466 Ha -13299679.31729832 eV + | XC energy correction : -34232.12738462 Ha -931503.58051594 eV + | XC potential correction : 44483.38196234 Ha 1210454.41043773 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 999.52876573 Ha 27198.56156318 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016922 Ha -0.00460480 eV + | --------------------------- + | Total energy : -839809.89759577 Ha -22852390.03038411 eV + | Total energy, T -> 0 : -839809.89776499 Ha -22852390.03498891 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.89793422 Ha -22852390.03959371 eV + + Derived energy quantities: + | Kinetic energy : 852349.66786548 Ha 23193614.54073491 eV + | Electrostatic energy : -1657927.43807663 Ha -45114500.99060309 eV + | Energy correction for multipole + | error in Hartree potential : -0.08482424 Ha -2.30818493 eV + | Sum of eigenvalues per atom : -26232.10910710 eV + | Total energy (T->0) per atom : -45073.74760353 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74761261 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.300 s + | Time get_set_full_local_matrix_scalapack: 1.794183 s + Time summed over all CPUs for getting density from density matrix: real work 18093.987 s, elapsed 19295.266 s + Integration grid: deviation in total charge ( - N_e) = 7.821654E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5960E+01 + | Change of sum of eigenvalues : 0.5572E+03 eV + | Change of total energy : 0.1984E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.115 s 118.080 s + | Charge density update : 42.353 s 42.356 s + | Density mixing & preconditioning : 7.816 s 7.770 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.812 s 8.813 s + | Integration : 24.876 s 24.878 s + | Solution of K.-S. eqns. : 34.118 s 34.122 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240613, Time : 205644.275 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997766660 + | Charge integration error : -0.0002233340 + | Normalization factor for density and gradient : 1.0000000152 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.145825E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146162E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.145887E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01079049 eV/Angstrom + | Dipole correction potential jump : 1.15450178 eV + Time summed over all CPUs for potential: real work 4165.037 s, elapsed 4453.597 s + | RMS charge density error from multipole expansion : 0.446507E-01 + | Average real-space part of the electrostatic potential : -0.24242397 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.256 s, elapsed 12680.413 s + | Time get_set_full_local_matrix_scalapack: 1.958533 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.880 s + Finished solving standard eigenproblem + | Time : 21.466 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.06464390 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.06507404 eV (relative to internal zero) + | Occupation number: 1.04850584 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.06401493 eV (relative to internal zero) + | Occupation number: 0.92912176 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00105911 eV between HOMO at k-point 4 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00637506 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488717.74271962 Ha -13298686.40911565 eV + | XC energy correction : -34231.91916889 Ha -931497.91467749 eV + | XC potential correction : 44483.10947933 Ha 1210446.99579751 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 963.23030972 Ha 26210.83031977 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00023413 Ha -0.00637095 eV + | --------------------------- + | Total energy : -839809.77161403 Ha -22852386.60224664 eV + | Total energy, T -> 0 : -839809.77184816 Ha -22852386.60861759 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.77208229 Ha -22852386.61498854 eV + + Derived energy quantities: + | Kinetic energy : 852347.60541237 Ha 23193558.41853027 eV + | Electrostatic energy : -1657925.45785752 Ha -45114447.10609941 eV + | Energy correction for multipole + | error in Hartree potential : -0.08422489 Ha -2.29187578 eV + | Sum of eigenvalues per atom : -26230.15070831 eV + | Total energy (T->0) per atom : -45073.74084540 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74085797 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.865050 s + Time summed over all CPUs for getting density from density matrix: real work 18095.925 s, elapsed 19334.630 s + Integration grid: deviation in total charge ( - N_e) = 8.913048E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1458E+01 + | Change of sum of eigenvalues : 0.9929E+03 eV + | Change of total energy : 0.3428E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.278 s 118.241 s + | Charge density update : 42.510 s 42.513 s + | Density mixing & preconditioning : 7.815 s 7.768 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.808 s 8.809 s + | Integration : 24.868 s 24.869 s + | Solution of K.-S. eqns. : 34.138 s 34.141 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240613, Time : 205842.566 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9987447958 + | Charge integration error : -0.0012552042 + | Normalization factor for density and gradient : 1.0000000856 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.425722E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146829E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.425707E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00360244 eV/Angstrom + | Dipole correction potential jump : 0.38543384 eV + Time summed over all CPUs for potential: real work 4163.626 s, elapsed 4445.664 s + | RMS charge density error from multipole expansion : 0.445050E-01 + | Average real-space part of the electrostatic potential : -0.24231049 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.641 s, elapsed 12682.715 s + | Time get_set_full_local_matrix_scalapack: 1.970577 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.870 s + Finished solving standard eigenproblem + | Time : 21.502 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.06124302 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.06732340 eV (relative to internal zero) + | Occupation number: 1.61015300 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.06037571 eV (relative to internal zero) + | Occupation number: 0.90237872 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00694769 eV between HOMO at k-point 2 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00749361 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488721.98716234 Ha -13298801.90627860 eV + | XC energy correction : -34231.77566285 Ha -931494.00967951 eV + | XC potential correction : 44482.92163063 Ha 1210441.88417433 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 967.80293878 Ha 26335.25788738 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015848 Ha -0.00431245 eV + | --------------------------- + | Total energy : -839809.48777035 Ha -22852378.87846718 eV + | Total energy, T -> 0 : -839809.48792883 Ha -22852378.88277963 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.48808731 Ha -22852378.88709208 eV + + Derived energy quantities: + | Kinetic energy : 852346.45033301 Ha 23193526.98722164 eV + | Electrostatic energy : -1657924.16244051 Ha -45114411.85600930 eV + | Energy correction for multipole + | error in Hartree potential : -0.08379392 Ha -2.28014847 eV + | Sum of eigenvalues per atom : -26230.37851337 eV + | Total energy (T->0) per atom : -45073.72560706 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72561557 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.797076 s + Time summed over all CPUs for getting density from density matrix: real work 18101.058 s, elapsed 19314.347 s + Integration grid: deviation in total charge ( - N_e) = 9.094947E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1455E+01 + | Change of sum of eigenvalues : -0.1155E+03 eV + | Change of total energy : 0.7724E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.237 s 118.204 s + | Charge density update : 42.436 s 42.439 s + | Density mixing & preconditioning : 7.817 s 7.769 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.790 s 8.790 s + | Integration : 24.872 s 24.874 s + | Solution of K.-S. eqns. : 34.185 s 34.190 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240613, Time : 210040.826 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0025834026 + | Charge integration error : 0.0025834026 + | Normalization factor for density and gradient : 0.9999998238 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.384746E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148144E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.383442E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01577677 eV/Angstrom + | Dipole correction potential jump : 1.68799603 eV + Time summed over all CPUs for potential: real work 4157.859 s, elapsed 4439.107 s + | RMS charge density error from multipole expansion : 0.437568E-01 + | Average real-space part of the electrostatic potential : -0.24212687 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.028 s, elapsed 12687.010 s + | Time get_set_full_local_matrix_scalapack: 1.961856 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.448 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.86016341 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.86216592 eV (relative to internal zero) + | Occupation number: 1.22297424 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85849949 eV (relative to internal zero) + | Occupation number: 0.81396462 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00366643 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488652.51748418 Ha -13296911.54015490 eV + | XC energy correction : -34230.83798610 Ha -931468.49419710 eV + | XC potential correction : 44481.69457039 Ha 1210408.49416656 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 897.21728187 Ha 24414.52443688 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00019050 Ha -0.00518371 eV + | --------------------------- + | Total energy : -839810.89313259 Ha -22852417.12031934 eV + | Total energy, T -> 0 : -839810.89332309 Ha -22852417.12550304 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839810.89351359 Ha -22852417.13068676 eV + + Derived energy quantities: + | Kinetic energy : 852334.83547953 Ha 23193210.93097771 eV + | Electrostatic energy : -1657914.89062602 Ha -45114159.55709995 eV + | Energy correction for multipole + | error in Hartree potential : -0.08214048 Ha -2.23515623 eV + | Sum of eigenvalues per atom : -26226.64998058 eV + | Total energy (T->0) per atom : -45073.80103650 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.80104672 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.395 s + | Time get_set_full_local_matrix_scalapack: 1.692908 s + Time summed over all CPUs for getting density from density matrix: real work 18093.303 s, elapsed 19318.616 s + Integration grid: deviation in total charge ( - N_e) = 1.091394E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1244E+01 + | Change of sum of eigenvalues : 0.1890E+04 eV + | Change of total energy : -0.3824E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.176 s 118.140 s + | Charge density update : 42.388 s 42.391 s + | Density mixing & preconditioning : 7.833 s 7.781 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.777 s 8.778 s + | Integration : 24.880 s 24.882 s + | Solution of K.-S. eqns. : 34.157 s 34.163 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240613, Time : 210239.013 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9983913605 + | Charge integration error : -0.0016086395 + | Normalization factor for density and gradient : 1.0000001097 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.215690E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148026E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.215502E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01493531 eV/Angstrom + | Dipole correction potential jump : 1.59796686 eV + Time summed over all CPUs for potential: real work 4158.331 s, elapsed 4439.532 s + | RMS charge density error from multipole expansion : 0.437521E-01 + | Average real-space part of the electrostatic potential : -0.24214573 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.396 s, elapsed 12684.671 s + | Time get_set_full_local_matrix_scalapack: 1.969613 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.873 s + Finished solving standard eigenproblem + | Time : 21.469 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.86431500 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.87577049 eV (relative to internal zero) + | Occupation number: 1.89477863 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85237677 eV (relative to internal zero) + | Occupation number: 0.09134972 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02339372 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.04727069 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488656.61311831 Ha -13297022.98803009 eV + | XC energy correction : -34230.84048650 Ha -931468.56223636 eV + | XC potential correction : 44481.69779363 Ha 1210408.58187529 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 901.49163129 Ha 24530.83540264 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00002103 Ha -0.00057225 eV + | --------------------------- + | Total energy : -839810.71369446 Ha -22852412.23755930 eV + | Total energy, T -> 0 : -839810.71371549 Ha -22852412.23813155 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839810.71373652 Ha -22852412.23870381 eV + + Derived energy quantities: + | Kinetic energy : 852335.07575434 Ha 23193217.46918811 eV + | Electrostatic energy : -1657914.94896230 Ha -45114161.14451104 eV + | Energy correction for multipole + | error in Hartree potential : -0.08222234 Ha -2.23738372 eV + | Sum of eigenvalues per atom : -26226.86979888 eV + | Total energy (T->0) per atom : -45073.79139671 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.79139784 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.297 s + | Time get_set_full_local_matrix_scalapack: 1.804798 s + Time summed over all CPUs for getting density from density matrix: real work 18091.734 s, elapsed 19303.547 s + Integration grid: deviation in total charge ( - N_e) = 8.003553E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1904E+01 + | Change of sum of eigenvalues : -0.1114E+03 eV + | Change of total energy : 0.4883E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.116 s 118.087 s + | Charge density update : 42.370 s 42.372 s + | Density mixing & preconditioning : 7.814 s 7.770 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.778 s 8.779 s + | Integration : 24.876 s 24.878 s + | Solution of K.-S. eqns. : 34.139 s 34.144 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240613, Time : 210437.145 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9593360854 + | Charge integration error : -0.0406639146 + | Normalization factor for density and gradient : 1.0000027740 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.631174E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149370E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.630618E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00782640 eV/Angstrom + | Dipole correction potential jump : 0.83736627 eV + Time summed over all CPUs for potential: real work 4155.370 s, elapsed 4433.075 s + | RMS charge density error from multipole expansion : 0.430144E-01 + | Average real-space part of the electrostatic potential : -0.24213788 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.712 s, elapsed 12685.840 s + | Time get_set_full_local_matrix_scalapack: 1.958970 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.869 s + Finished solving standard eigenproblem + | Time : 21.569 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.87541623 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.87645709 eV (relative to internal zero) + | Occupation number: 1.11702520 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.87266876 eV (relative to internal zero) + | Occupation number: 0.69760798 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00378833 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01357811 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488666.66118930 Ha -13297296.40995324 eV + | XC energy correction : -34230.13793842 Ha -931449.44493044 eV + | XC potential correction : 44480.77645153 Ha 1210383.51088109 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 912.69705703 Ha 24835.75055093 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011514 Ha -0.00313316 eV + | --------------------------- + | Total energy : -839809.77513373 Ha -22852386.69802244 eV + | Total energy, T -> 0 : -839809.77524887 Ha -22852386.70115560 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.77536401 Ha -22852386.70428877 eV + + Derived energy quantities: + | Kinetic energy : 852329.05823063 Ha 23193053.72403647 eV + | Electrostatic energy : -1657908.69542593 Ha -45113990.97712846 eV + | Energy correction for multipole + | error in Hartree potential : -0.08246473 Ha -2.24397957 eV + | Sum of eigenvalues per atom : -26227.40909261 eV + | Total energy (T->0) per atom : -45073.74102792 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74103410 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.884729 s + Time summed over all CPUs for getting density from density matrix: real work 18100.021 s, elapsed 19334.710 s + Integration grid: deviation in total charge ( - N_e) = 7.821654E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1845E+01 + | Change of sum of eigenvalues : -0.2734E+03 eV + | Change of total energy : 0.2554E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.320 s 118.289 s + | Charge density update : 42.487 s 42.489 s + | Density mixing & preconditioning : 7.813 s 7.772 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.776 s 8.777 s + | Integration : 24.879 s 24.880 s + | Solution of K.-S. eqns. : 34.226 s 34.231 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240613, Time : 210635.481 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9684883644 + | Charge integration error : -0.0315116356 + | Normalization factor for density and gradient : 1.0000021496 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.128163E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148282E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.128249E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00427764 eV/Angstrom + | Dipole correction potential jump : 0.45767577 eV + Time summed over all CPUs for potential: real work 4155.994 s, elapsed 4440.184 s + | RMS charge density error from multipole expansion : 0.427685E-01 + | Average real-space part of the electrostatic potential : -0.24231426 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.182 s, elapsed 12679.967 s + | Time get_set_full_local_matrix_scalapack: 1.945957 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.461 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92896853 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93021013 eV (relative to internal zero) + | Occupation number: 1.13938349 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92822259 eV (relative to internal zero) + | Occupation number: 0.91598602 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00198754 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00257075 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488674.40654604 Ha -13297507.17183365 eV + | XC energy correction : -34229.98271053 Ha -931445.22096463 eV + | XC potential correction : 44480.57171848 Ha 1210377.93981126 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 921.05794426 Ha 25063.26186798 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00047049 Ha -0.01280269 eV + | --------------------------- + | Total energy : -839809.20910841 Ha -22852371.29568982 eV + | Total energy, T -> 0 : -839809.20957890 Ha -22852371.30849252 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.21004939 Ha -22852371.32129521 eV + + Derived energy quantities: + | Kinetic energy : 852328.22564756 Ha 23193031.06829840 eV + | Electrostatic energy : -1657907.45204543 Ha -45113957.14302359 eV + | Energy correction for multipole + | error in Hartree potential : -0.08366693 Ha -2.27669295 eV + | Sum of eigenvalues per atom : -26227.82479652 eV + | Total energy (T->0) per atom : -45073.71066764 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71069289 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.848320 s + Time summed over all CPUs for getting density from density matrix: real work 18097.309 s, elapsed 19286.391 s + Integration grid: deviation in total charge ( - N_e) = 9.640644E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1377E+01 + | Change of sum of eigenvalues : -0.2108E+03 eV + | Change of total energy : 0.1540E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.188 s 118.155 s + | Charge density update : 42.395 s 42.398 s + | Density mixing & preconditioning : 7.814 s 7.770 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.780 s 8.781 s + | Integration : 24.867 s 24.868 s + | Solution of K.-S. eqns. : 34.176 s 34.183 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240613, Time : 210833.681 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9741079131 + | Charge integration error : -0.0258920869 + | Normalization factor for density and gradient : 1.0000017663 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.551663E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147259E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.551234E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00253034 eV/Angstrom + | Dipole correction potential jump : -0.27072765 eV + Time summed over all CPUs for potential: real work 4156.572 s, elapsed 4437.920 s + | RMS charge density error from multipole expansion : 0.425534E-01 + | Average real-space part of the electrostatic potential : -0.24245910 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11769.203 s, elapsed 12693.442 s + | Time get_set_full_local_matrix_scalapack: 1.960724 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.422 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.86178821 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.86406384 eV (relative to internal zero) + | Occupation number: 1.25241336 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.86117587 eV (relative to internal zero) + | Occupation number: 0.93099129 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00288797 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00495172 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488629.61588380 Ha -13296288.35590132 eV + | XC energy correction : -34229.81699964 Ha -931440.71174194 eV + | XC potential correction : 44480.35304542 Ha 1210371.98941467 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 876.69116969 Ha 23855.98050631 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00035714 Ha -0.00971818 eV + | --------------------------- + | Total energy : -839808.83818290 Ha -22852361.20229306 eV + | Total energy, T -> 0 : -839808.83854003 Ha -22852361.21201123 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.83889717 Ha -22852361.22172941 eV + + Derived energy quantities: + | Kinetic energy : 852326.59441597 Ha 23192986.68022854 eV + | Electrostatic energy : -1657905.61559922 Ha -45113907.17077965 eV + | Energy correction for multipole + | error in Hartree potential : -0.08477579 Ha -2.30686667 eV + | Sum of eigenvalues per atom : -26225.42082032 eV + | Total energy (T->0) per atom : -45073.69075347 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69077264 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.805816 s + Time summed over all CPUs for getting density from density matrix: real work 18097.421 s, elapsed 19302.181 s + Integration grid: deviation in total charge ( - N_e) = 1.018634E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1046E+01 + | Change of sum of eigenvalues : 0.1219E+04 eV + | Change of total energy : 0.1009E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.149 s 118.119 s + | Charge density update : 42.383 s 42.386 s + | Density mixing & preconditioning : 7.817 s 7.776 s + | Hartree multipole update : 0.092 s 0.093 s + | Hartree multipole summation : 8.775 s 8.775 s + | Integration : 24.893 s 24.895 s + | Solution of K.-S. eqns. : 34.137 s 34.141 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240613, Time : 211031.849 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9839996956 + | Charge integration error : -0.0160003044 + | Normalization factor for density and gradient : 1.0000010915 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.270612E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146215E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.267845E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00304214 eV/Angstrom + | Dipole correction potential jump : -0.32548672 eV + Time summed over all CPUs for potential: real work 4159.283 s, elapsed 4449.265 s + | RMS charge density error from multipole expansion : 0.425358E-01 + | Average real-space part of the electrostatic potential : -0.24307166 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.395 s, elapsed 12682.735 s + | Time get_set_full_local_matrix_scalapack: 1.917499 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.531 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92417854 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93477277 eV (relative to internal zero) + | Occupation number: 1.86593182 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92329233 eV (relative to internal zero) + | Occupation number: 0.90026286 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01148044 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01239994 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488657.15445597 Ha -13297037.71857725 eV + | XC energy correction : -34229.79591777 Ha -931440.13807504 eV + | XC potential correction : 44480.32381720 Ha 1210371.19407425 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 904.36161493 Ha 24608.93163087 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00019156 Ha -0.00521248 eV + | --------------------------- + | Total energy : -839808.71445618 Ha -22852357.83551794 eV + | Total energy, T -> 0 : -839808.71464774 Ha -22852357.84073042 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.71483929 Ha -22852357.84594290 eV + + Derived energy quantities: + | Kinetic energy : 852325.67021472 Ha 23192961.53143286 eV + | Electrostatic energy : -1657904.58875313 Ha -45113879.22887576 eV + | Energy correction for multipole + | error in Hartree potential : -0.08668422 Ha -2.35879770 eV + | Sum of eigenvalues per atom : -26226.89885321 eV + | Total energy (T->0) per atom : -45073.68410400 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68411429 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.857446 s + Time summed over all CPUs for getting density from density matrix: real work 18097.445 s, elapsed 19303.078 s + Integration grid: deviation in total charge ( - N_e) = 8.913048E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6584E+00 + | Change of sum of eigenvalues : -0.7494E+03 eV + | Change of total energy : 0.3367E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.219 s 118.184 s + | Charge density update : 42.422 s 42.424 s + | Density mixing & preconditioning : 7.820 s 7.775 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.797 s 8.797 s + | Integration : 24.873 s 24.875 s + | Solution of K.-S. eqns. : 34.166 s 34.171 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240613, Time : 211230.082 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0108444077 + | Charge integration error : 0.0108444077 + | Normalization factor for density and gradient : 0.9999992602 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.165924E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146311E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.165899E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00006149 eV/Angstrom + | Dipole correction potential jump : -0.00657917 eV + Time summed over all CPUs for potential: real work 4158.983 s, elapsed 4447.649 s + | RMS charge density error from multipole expansion : 0.425887E-01 + | Average real-space part of the electrostatic potential : -0.24308007 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.187 s, elapsed 12685.303 s + | Time get_set_full_local_matrix_scalapack: 1.966494 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.617 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.85077624 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.85177031 eV (relative to internal zero) + | Occupation number: 1.11180009 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85060135 eV (relative to internal zero) + | Occupation number: 0.98026679 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00116897 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00160597 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488616.15636613 Ha -13295922.10379083 eV + | XC energy correction : -34229.80924466 Ha -931440.50071821 eV + | XC potential correction : 44480.34166185 Ha 1210371.67965195 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 863.32526811 Ha 23492.27581900 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00048108 Ha -0.01309087 eV + | --------------------------- + | Total energy : -839808.74819541 Ha -22852358.75360886 eV + | Total energy, T -> 0 : -839808.74867649 Ha -22852358.76669973 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.74915757 Ha -22852358.77979060 eV + + Derived energy quantities: + | Kinetic energy : 852325.55015752 Ha 23192958.26451043 eV + | Electrostatic energy : -1657904.48910827 Ha -45113876.51740108 eV + | Energy correction for multipole + | error in Hartree potential : -0.08632681 Ha -2.34907198 eV + | Sum of eigenvalues per atom : -26224.69842957 eV + | Total energy (T->0) per atom : -45073.68593037 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68595619 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.827753 s + Time summed over all CPUs for getting density from density matrix: real work 18094.059 s, elapsed 19306.253 s + Integration grid: deviation in total charge ( - N_e) = 1.491571E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4953E+00 + | Change of sum of eigenvalues : 0.1116E+04 eV + | Change of total energy : -0.9181E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.387 s 118.352 s + | Charge density update : 42.435 s 42.438 s + | Density mixing & preconditioning : 7.819 s 7.774 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.795 s 8.795 s + | Integration : 24.877 s 24.879 s + | Solution of K.-S. eqns. : 34.320 s 34.325 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240613, Time : 211428.484 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0120708230 + | Charge integration error : 0.0120708230 + | Normalization factor for density and gradient : 0.9999991766 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.263058E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.143503E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.263668E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00350255 eV/Angstrom + | Dipole correction potential jump : -0.37474704 eV + Time summed over all CPUs for potential: real work 4160.501 s, elapsed 4450.089 s + | RMS charge density error from multipole expansion : 0.426225E-01 + | Average real-space part of the electrostatic potential : -0.24410232 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.464 s, elapsed 12688.017 s + | Time get_set_full_local_matrix_scalapack: 1.898236 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.866 s + Finished solving standard eigenproblem + | Time : 21.507 s + Finished back-transformation of eigenvectors + | Time : 3.064 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.79102657 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.79246764 eV (relative to internal zero) + | Occupation number: 1.16148831 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.79004540 eV (relative to internal zero) + | Occupation number: 0.88964154 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00242223 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488586.61714260 Ha -13295118.30062154 eV + | XC energy correction : -34229.48059392 Ha -931431.55767643 eV + | XC potential correction : 44479.91000398 Ha 1210359.93364376 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 833.89725333 Ha 22691.49879386 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00045427 Ha -0.01236144 eV + | --------------------------- + | Total energy : -839808.73999377 Ha -22852358.53043113 eV + | Total energy, T -> 0 : -839808.74044805 Ha -22852358.54279257 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.74090232 Ha -22852358.55515401 eV + + Derived energy quantities: + | Kinetic energy : 852320.05674188 Ha 23192808.78106524 eV + | Electrostatic energy : -1657899.31614174 Ha -45113735.75381994 eV + | Energy correction for multipole + | error in Hartree potential : -0.08740120 Ha -2.37830758 eV + | Sum of eigenvalues per atom : -26223.11301898 eV + | Total energy (T->0) per atom : -45073.68548874 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68551312 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.852571 s + Time summed over all CPUs for getting density from density matrix: real work 18097.180 s, elapsed 19323.937 s + Integration grid: deviation in total charge ( - N_e) = 1.091394E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5074E+00 + | Change of sum of eigenvalues : 0.8038E+03 eV + | Change of total energy : 0.2232E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.265 s 118.228 s + | Charge density update : 42.436 s 42.439 s + | Density mixing & preconditioning : 7.820 s 7.774 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.799 s 8.800 s + | Integration : 24.883 s 24.884 s + | Solution of K.-S. eqns. : 34.184 s 34.191 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240613, Time : 211626.764 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0013785181 + | Charge integration error : 0.0013785181 + | Normalization factor for density and gradient : 0.9999999060 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.160652E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.143056E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.160862E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00027831 eV/Angstrom + | Dipole correction potential jump : -0.02977689 eV + Time summed over all CPUs for potential: real work 4161.814 s, elapsed 4452.413 s + | RMS charge density error from multipole expansion : 0.425447E-01 + | Average real-space part of the electrostatic potential : -0.24443451 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.763 s, elapsed 12686.553 s + | Time get_set_full_local_matrix_scalapack: 1.959270 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.477 s + Finished back-transformation of eigenvectors + | Time : 3.064 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.85361937 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.87818824 eV (relative to internal zero) + | Occupation number: 1.99948831 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.84973795 eV (relative to internal zero) + | Occupation number: 0.58306349 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845028 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488620.70249723 Ha -13296045.81031234 eV + | XC energy correction : -34229.16433912 Ha -931422.95194549 eV + | XC potential correction : 44479.49503811 Ha 1210348.64184790 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 868.16150808 Ha 23623.87660441 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017521 Ha -0.00476760 eV + | --------------------------- + | Total energy : -839808.65980473 Ha -22852356.34837629 eV + | Total energy, T -> 0 : -839808.65997994 Ha -22852356.35314389 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66015515 Ha -22852356.35791150 eV + + Derived energy quantities: + | Kinetic energy : 852316.04964096 Ha 23192699.74230129 eV + | Electrostatic energy : -1657895.54510657 Ha -45113633.13873210 eV + | Energy correction for multipole + | error in Hartree potential : -0.08744208 Ha -2.37942017 eV + | Sum of eigenvalues per atom : -26224.94242665 eV + | Total energy (T->0) per atom : -45073.68116991 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68117931 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.805312 s + Time summed over all CPUs for getting density from density matrix: real work 18094.275 s, elapsed 19300.510 s + Integration grid: deviation in total charge ( - N_e) = 1.382432E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4323E+00 + | Change of sum of eigenvalues : -0.9275E+03 eV + | Change of total energy : 0.2182E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.188 s 118.151 s + | Charge density update : 42.390 s 42.392 s + | Density mixing & preconditioning : 7.822 s 7.773 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.803 s 8.804 s + | Integration : 24.880 s 24.882 s + | Solution of K.-S. eqns. : 34.151 s 34.158 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240613, Time : 211824.965 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0201967729 + | Charge integration error : 0.0201967729 + | Normalization factor for density and gradient : 0.9999986222 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.379398E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.141014E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.379654E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00251067 eV/Angstrom + | Dipole correction potential jump : -0.26862260 eV + Time summed over all CPUs for potential: real work 4162.924 s, elapsed 4454.571 s + | RMS charge density error from multipole expansion : 0.425287E-01 + | Average real-space part of the electrostatic potential : -0.24546482 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.856 s, elapsed 12678.111 s + | Time get_set_full_local_matrix_scalapack: 1.965493 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.490 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.84634671 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.85713840 eV (relative to internal zero) + | Occupation number: 1.87303371 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.84397752 eV (relative to internal zero) + | Occupation number: 0.73758429 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01316088 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488624.73785566 Ha -13296155.61800197 eV + | XC energy correction : -34228.57841551 Ha -931407.00815277 eV + | XC potential correction : 44478.72583965 Ha 1210327.71089278 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 872.33960348 Ha 23737.56836481 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00024616 Ha -0.00669832 eV + | --------------------------- + | Total energy : -839808.70034261 Ha -22852357.45146792 eV + | Total energy, T -> 0 : -839808.70058876 Ha -22852357.45816624 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.70083492 Ha -22852357.46486456 eV + + Derived energy quantities: + | Kinetic energy : 852307.45245625 Ha 23192465.80100257 eV + | Electrostatic energy : -1657887.57438335 Ha -45113416.24431772 eV + | Energy correction for multipole + | error in Hartree potential : -0.08769204 Ha -2.38622189 eV + | Sum of eigenvalues per atom : -26225.15900987 eV + | Total energy (T->0) per atom : -45073.68334944 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68336265 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.842179 s + Time summed over all CPUs for getting density from density matrix: real work 18099.472 s, elapsed 19311.694 s + Integration grid: deviation in total charge ( - N_e) = 1.255103E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3140E+00 + | Change of sum of eigenvalues : -0.1098E+03 eV + | Change of total energy : -0.1103E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.259 s 118.224 s + | Charge density update : 42.454 s 42.457 s + | Density mixing & preconditioning : 7.823 s 7.776 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.808 s 8.809 s + | Integration : 24.864 s 24.865 s + | Solution of K.-S. eqns. : 34.171 s 34.176 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240613, Time : 212023.233 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0145556333 + | Charge integration error : 0.0145556333 + | Normalization factor for density and gradient : 0.9999990071 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.408635E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.140226E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.408757E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00368399 eV/Angstrom + | Dipole correction potential jump : -0.39415903 eV + Time summed over all CPUs for potential: real work 4163.075 s, elapsed 4455.210 s + | RMS charge density error from multipole expansion : 0.425153E-01 + | Average real-space part of the electrostatic potential : -0.24594861 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.415 s, elapsed 12694.709 s + | Time get_set_full_local_matrix_scalapack: 1.959064 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.486 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.84619270 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.85075145 eV (relative to internal zero) + | Occupation number: 1.48088093 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.84608266 eV (relative to internal zero) + | Occupation number: 0.98758412 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00466878 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00536974 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488631.66300739 Ha -13296344.06096860 eV + | XC energy correction : -34228.23708900 Ha -931397.72018596 eV + | XC potential correction : 44478.27771324 Ha 1210315.51675287 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 879.32862937 Ha 23927.74943578 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00038609 Ha -0.01050608 eV + | --------------------------- + | Total energy : -839808.74326834 Ha -22852358.61953670 eV + | Total energy, T -> 0 : -839808.74365444 Ha -22852358.63004278 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.74404053 Ha -22852358.64054886 eV + + Derived energy quantities: + | Kinetic energy : 852302.48021883 Ha 23192330.49953822 eV + | Electrostatic energy : -1657882.98639817 Ha -45113291.39888895 eV + | Energy correction for multipole + | error in Hartree potential : -0.08764537 Ha -2.38495183 eV + | Sum of eigenvalues per atom : -26225.53069225 eV + | Total energy (T->0) per atom : -45073.68566083 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68568156 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.791018 s + Time summed over all CPUs for getting density from density matrix: real work 18096.776 s, elapsed 19352.409 s + Integration grid: deviation in total charge ( - N_e) = 1.327862E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3887E+00 + | Change of sum of eigenvalues : -0.1884E+03 eV + | Change of total energy : -0.1168E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.433 s 118.403 s + | Charge density update : 42.468 s 42.471 s + | Density mixing & preconditioning : 7.823 s 7.782 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.809 s 8.809 s + | Integration : 24.896 s 24.898 s + | Solution of K.-S. eqns. : 34.298 s 34.302 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240613, Time : 212221.687 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0540815430 + | Charge integration error : 0.0540815430 + | Normalization factor for density and gradient : 0.9999963107 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.172711E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.139512E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.172444E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00338933 eV/Angstrom + | Dipole correction potential jump : -0.36263296 eV + Time summed over all CPUs for potential: real work 4162.526 s, elapsed 4458.078 s + | RMS charge density error from multipole expansion : 0.425257E-01 + | Average real-space part of the electrostatic potential : -0.24678067 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.663 s, elapsed 12696.551 s + | Time get_set_full_local_matrix_scalapack: 1.961804 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.881 s + Finished solving standard eigenproblem + | Time : 21.487 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.91574126 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92706363 eV (relative to internal zero) + | Occupation number: 1.89067284 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91518208 eV (relative to internal zero) + | Occupation number: 0.93696896 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01188155 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01222352 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488674.92847220 Ha -13297521.37416706 eV + | XC energy correction : -34227.57394925 Ha -931379.67523527 eV + | XC potential correction : 44477.40785991 Ha 1210291.84683928 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 922.81443568 Ha 25111.05843142 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00021636 Ha -0.00588751 eV + | --------------------------- + | Total energy : -839808.72964043 Ha -22852358.24870242 eV + | Total energy, T -> 0 : -839808.72985680 Ha -22852358.25458993 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.73007316 Ha -22852358.26047745 eV + + Derived energy quantities: + | Kinetic energy : 852292.72990561 Ha 23192065.18001626 eV + | Electrostatic energy : -1657873.88559679 Ha -45113043.75348340 eV + | Energy correction for multipole + | error in Hartree potential : -0.08665539 Ha -2.35801321 eV + | Sum of eigenvalues per atom : -26227.85280901 eV + | Total energy (T->0) per atom : -45073.68492030 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68493191 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.398 s + | Time get_set_full_local_matrix_scalapack: 1.715324 s + Time summed over all CPUs for getting density from density matrix: real work 18101.934 s, elapsed 19306.427 s + Integration grid: deviation in total charge ( - N_e) = 1.473381E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4602E+00 + | Change of sum of eigenvalues : -0.1177E+04 eV + | Change of total energy : 0.3708E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.250 s 118.212 s + | Charge density update : 42.388 s 42.391 s + | Density mixing & preconditioning : 7.819 s 7.771 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.815 s 8.815 s + | Integration : 24.899 s 24.901 s + | Solution of K.-S. eqns. : 34.189 s 34.193 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240613, Time : 212419.951 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0095944111 + | Charge integration error : 0.0095944111 + | Normalization factor for density and gradient : 0.9999993455 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.291004E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.139899E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.289847E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00164849 eV/Angstrom + | Dipole correction potential jump : -0.17637603 eV + Time summed over all CPUs for potential: real work 4162.153 s, elapsed 4453.854 s + | RMS charge density error from multipole expansion : 0.425491E-01 + | Average real-space part of the electrostatic potential : -0.24662133 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.952 s, elapsed 12688.857 s + | Time get_set_full_local_matrix_scalapack: 1.972188 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.919 s + Finished solving standard eigenproblem + | Time : 21.504 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93268250 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95828283 eV (relative to internal zero) + | Occupation number: 1.99970589 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93156969 eV (relative to internal zero) + | Occupation number: 0.87494995 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02671313 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488681.24712031 Ha -13297693.31333038 eV + | XC energy correction : -34227.75111393 Ha -931384.49613135 eV + | XC potential correction : 44477.64030059 Ha 1210298.17187208 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 929.13122102 Ha 25282.94690600 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016188 Ha -0.00440488 eV + | --------------------------- + | Total energy : -839808.67622720 Ha -22852356.79525443 eV + | Total energy, T -> 0 : -839808.67638908 Ha -22852356.79965931 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67655096 Ha -22852356.80406419 eV + + Derived energy quantities: + | Kinetic energy : 852294.98492563 Ha 23192126.54223307 eV + | Electrostatic energy : -1657875.91003891 Ha -45113098.84135614 eV + | Energy correction for multipole + | error in Hartree potential : -0.08644159 Ha -2.35219542 eV + | Sum of eigenvalues per atom : -26228.19193951 eV + | Total energy (T->0) per atom : -45073.68205061 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68205930 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.828327 s + Time summed over all CPUs for getting density from density matrix: real work 18097.017 s, elapsed 19327.165 s + Integration grid: deviation in total charge ( - N_e) = 1.236913E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4208E+00 + | Change of sum of eigenvalues : -0.1719E+03 eV + | Change of total energy : 0.1453E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.330 s 118.291 s + | Charge density update : 42.420 s 42.422 s + | Density mixing & preconditioning : 7.819 s 7.772 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.806 s 8.807 s + | Integration : 24.884 s 24.886 s + | Solution of K.-S. eqns. : 34.244 s 34.252 s + | Total energy evaluation : 0.017 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240613, Time : 212618.294 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0542877230 + | Charge integration error : 0.0542877230 + | Normalization factor for density and gradient : 0.9999962966 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.362681E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.139278E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.362497E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00024205 eV/Angstrom + | Dipole correction potential jump : 0.02589797 eV + Time summed over all CPUs for potential: real work 4162.247 s, elapsed 4454.034 s + | RMS charge density error from multipole expansion : 0.425958E-01 + | Average real-space part of the electrostatic potential : -0.24730973 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.351 s, elapsed 12681.558 s + | Time get_set_full_local_matrix_scalapack: 1.967552 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.599 s + Finished back-transformation of eigenvectors + | Time : 3.064 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95231523 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95319834 eV (relative to internal zero) + | Occupation number: 1.09938925 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95119389 eV (relative to internal zero) + | Occupation number: 0.87399811 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00200445 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00797879 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488695.07042701 Ha -13298069.46464406 eV + | XC energy correction : -34227.38803382 Ha -931374.61621894 eV + | XC potential correction : 44477.16300498 Ha 1210285.18399758 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 943.10239987 Ha 25663.12202581 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015216 Ha -0.00414053 eV + | --------------------------- + | Total energy : -839808.64257055 Ha -22852355.87941038 eV + | Total energy, T -> 0 : -839808.64272271 Ha -22852355.88355092 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64287488 Ha -22852355.88769145 eV + + Derived energy quantities: + | Kinetic energy : 852289.28638112 Ha 23191971.47694733 eV + | Electrostatic energy : -1657870.54091786 Ha -45112952.74013878 eV + | Energy correction for multipole + | error in Hartree potential : -0.08576732 Ha -2.33384759 eV + | Sum of eigenvalues per atom : -26228.93385531 eV + | Total energy (T->0) per atom : -45073.68024369 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68025186 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.913743 s + Time summed over all CPUs for getting density from density matrix: real work 18091.644 s, elapsed 19356.314 s + Integration grid: deviation in total charge ( - N_e) = 1.455192E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3079E+00 + | Change of sum of eigenvalues : -0.3762E+03 eV + | Change of total energy : 0.9158E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.552 s 118.512 s + | Charge density update : 42.613 s 42.616 s + | Density mixing & preconditioning : 7.820 s 7.772 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.821 s 8.822 s + | Integration : 24.870 s 24.872 s + | Solution of K.-S. eqns. : 34.282 s 34.288 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240613, Time : 212816.856 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0232936954 + | Charge integration error : 0.0232936954 + | Normalization factor for density and gradient : 0.9999984110 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.442521E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.139871E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.442850E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00112172 eV/Angstrom + | Dipole correction potential jump : 0.12001602 eV + Time summed over all CPUs for potential: real work 4162.320 s, elapsed 4452.764 s + | RMS charge density error from multipole expansion : 0.425964E-01 + | Average real-space part of the electrostatic potential : -0.24740366 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.762 s, elapsed 12686.900 s + | Time get_set_full_local_matrix_scalapack: 1.967144 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.887 s + Finished solving standard eigenproblem + | Time : 21.593 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.94619988 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97468073 eV (relative to internal zero) + | Occupation number: 1.99994370 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94538875 eV (relative to internal zero) + | Occupation number: 0.90867385 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02929198 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488687.99908574 Ha -13297877.04365770 eV + | XC energy correction : -34227.40903711 Ha -931375.18774748 eV + | XC potential correction : 44477.18910794 Ha 1210285.89429526 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 936.03012884 Ha 25470.67573944 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014827 Ha -0.00403473 eV + | --------------------------- + | Total energy : -839808.63840064 Ha -22852355.76594125 eV + | Total energy, T -> 0 : -839808.63854891 Ha -22852355.76997598 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63869719 Ha -22852355.77401071 eV + + Derived energy quantities: + | Kinetic energy : 852289.84502003 Ha 23191986.67828553 eV + | Electrostatic energy : -1657871.07438357 Ha -45112967.25647930 eV + | Energy correction for multipole + | error in Hartree potential : -0.08544117 Ha -2.32497243 eV + | Sum of eigenvalues per atom : -26228.55432674 eV + | Total energy (T->0) per atom : -45073.68001968 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68002763 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.834350 s + Time summed over all CPUs for getting density from density matrix: real work 18098.988 s, elapsed 19342.636 s + Integration grid: deviation in total charge ( - N_e) = 1.455192E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2052E+00 + | Change of sum of eigenvalues : 0.1924E+03 eV + | Change of total energy : 0.1135E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.483 s 118.445 s + | Charge density update : 42.510 s 42.512 s + | Density mixing & preconditioning : 7.805 s 7.759 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.804 s 8.805 s + | Integration : 24.881 s 24.883 s + | Solution of K.-S. eqns. : 34.341 s 34.345 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240613, Time : 213015.350 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0385107322 + | Charge integration error : 0.0385107322 + | Normalization factor for density and gradient : 0.9999973729 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.197651E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.139961E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.197747E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00240181 eV/Angstrom + | Dipole correction potential jump : -0.25697606 eV + Time summed over all CPUs for potential: real work 4162.569 s, elapsed 4453.569 s + | RMS charge density error from multipole expansion : 0.426110E-01 + | Average real-space part of the electrostatic potential : -0.24786990 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.032 s, elapsed 12691.261 s + | Time get_set_full_local_matrix_scalapack: 1.967640 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.495 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95451902 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95458290 eV (relative to internal zero) + | Occupation number: 1.00720836 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95312486 eV (relative to internal zero) + | Occupation number: 0.84369939 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00145804 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00755554 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488697.80890426 Ha -13298143.98240125 eV + | XC energy correction : -34227.16041201 Ha -931368.42231427 eV + | XC potential correction : 44476.86129714 Ha 1210276.97410957 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 945.88970168 Ha 25738.96836696 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015626 Ha -0.00425204 eV + | --------------------------- + | Total energy : -839808.66783202 Ha -22852356.56680977 eV + | Total energy, T -> 0 : -839808.66798828 Ha -22852356.57106181 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66814454 Ha -22852356.57531385 eV + + Derived energy quantities: + | Kinetic energy : 852286.49144525 Ha 23191895.42287264 eV + | Electrostatic energy : -1657867.99886526 Ha -45112883.56736813 eV + | Energy correction for multipole + | error in Hartree potential : -0.08489024 Ha -2.30998093 eV + | Sum of eigenvalues per atom : -26229.08083314 eV + | Total energy (T->0) per atom : -45073.68159973 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68160811 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.351 s + | Time get_set_full_local_matrix_scalapack: 1.755458 s + Time summed over all CPUs for getting density from density matrix: real work 18098.138 s, elapsed 19328.383 s + Integration grid: deviation in total charge ( - N_e) = 1.200533E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1714E+00 + | Change of sum of eigenvalues : -0.2669E+03 eV + | Change of total energy : -0.8009E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.294 s 118.259 s + | Charge density update : 42.424 s 42.426 s + | Density mixing & preconditioning : 7.821 s 7.776 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.829 s 8.830 s + | Integration : 24.889 s 24.890 s + | Solution of K.-S. eqns. : 34.191 s 34.195 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240613, Time : 213213.659 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0373856720 + | Charge integration error : 0.0373856720 + | Normalization factor for density and gradient : 0.9999974497 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.426295E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.141120E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.426287E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00094515 eV/Angstrom + | Dipole correction potential jump : 0.10112357 eV + Time summed over all CPUs for potential: real work 4161.675 s, elapsed 4450.167 s + | RMS charge density error from multipole expansion : 0.426120E-01 + | Average real-space part of the electrostatic potential : -0.24804140 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.701 s, elapsed 12690.983 s + | Time get_set_full_local_matrix_scalapack: 1.968291 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.496 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96645582 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96927262 eV (relative to internal zero) + | Occupation number: 1.30963197 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94895956 eV (relative to internal zero) + | Occupation number: 0.01334805 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02031307 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488695.12304489 Ha -13298070.89644926 eV + | XC energy correction : -34227.14459197 Ha -931367.99182909 eV + | XC potential correction : 44476.83786765 Ha 1210276.33656069 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 943.23184225 Ha 25666.64433215 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007660 Ha -0.00208432 eV + | --------------------------- + | Total energy : -839808.64744153 Ha -22852356.01195629 eV + | Total energy, T -> 0 : -839808.64751812 Ha -22852356.01404061 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64759472 Ha -22852356.01612493 eV + + Derived energy quantities: + | Kinetic energy : 852287.05633873 Ha 23191910.79440624 eV + | Electrostatic energy : -1657868.55918829 Ha -45112898.81453343 eV + | Energy correction for multipole + | error in Hartree potential : -0.08424398 Ha -2.29239525 eV + | Sum of eigenvalues per atom : -26228.93667939 eV + | Total energy (T->0) per atom : -45073.68050107 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68050518 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.296 s + | Time get_set_full_local_matrix_scalapack: 1.832525 s + Time summed over all CPUs for getting density from density matrix: real work 18101.461 s, elapsed 19310.191 s + Integration grid: deviation in total charge ( - N_e) = 1.800800E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2464E+00 + | Change of sum of eigenvalues : 0.7309E+02 eV + | Change of total energy : 0.5549E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.268 s 118.231 s + | Charge density update : 42.412 s 42.414 s + | Density mixing & preconditioning : 7.814 s 7.768 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.803 s 8.804 s + | Integration : 24.889 s 24.890 s + | Solution of K.-S. eqns. : 34.209 s 34.214 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240613, Time : 213411.940 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0264790944 + | Charge integration error : 0.0264790944 + | Normalization factor for density and gradient : 0.9999981937 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.803190E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.141959E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.805219E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00121283 eV/Angstrom + | Dipole correction potential jump : 0.12976425 eV + Time summed over all CPUs for potential: real work 4161.225 s, elapsed 4450.021 s + | RMS charge density error from multipole expansion : 0.426092E-01 + | Average real-space part of the electrostatic potential : -0.24825613 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.323 s, elapsed 12691.587 s + | Time get_set_full_local_matrix_scalapack: 1.913255 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.881 s + Finished solving standard eigenproblem + | Time : 21.690 s + Finished back-transformation of eigenvectors + | Time : 3.065 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96941811 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97374995 eV (relative to internal zero) + | Occupation number: 1.45986852 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95364401 eV (relative to internal zero) + | Occupation number: 0.02569466 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02010594 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02050269 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488696.83087798 Ha -13298117.36895210 eV + | XC energy correction : -34227.09649610 Ha -931366.68307398 eV + | XC potential correction : 44476.77173984 Ha 1210274.53713150 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 944.94050430 Ha 25713.13939204 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010748 Ha -0.00292455 eV + | --------------------------- + | Total energy : -839808.66464451 Ha -22852356.48007332 eV + | Total energy, T -> 0 : -839808.66475199 Ha -22852356.48299786 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66485946 Ha -22852356.48592241 eV + + Derived energy quantities: + | Kinetic energy : 852287.36839389 Ha 23191919.28585926 eV + | Electrostatic energy : -1657868.93654230 Ha -45112909.08285860 eV + | Energy correction for multipole + | error in Hartree potential : -0.08378066 Ha -2.27978775 eV + | Sum of eigenvalues per atom : -26229.02834113 eV + | Total energy (T->0) per atom : -45073.68142603 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68143180 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.311 s + | Time get_set_full_local_matrix_scalapack: 1.809232 s + Time summed over all CPUs for getting density from density matrix: real work 18101.950 s, elapsed 19307.335 s + Integration grid: deviation in total charge ( - N_e) = 1.818989E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1949E+00 + | Change of sum of eigenvalues : -0.4647E+02 eV + | Change of total energy : -0.4681E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.343 s 118.309 s + | Charge density update : 42.397 s 42.399 s + | Density mixing & preconditioning : 7.811 s 7.765 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.799 s 8.800 s + | Integration : 24.890 s 24.891 s + | Solution of K.-S. eqns. : 34.309 s 34.314 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240613, Time : 213610.297 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0399714131 + | Charge integration error : 0.0399714131 + | Normalization factor for density and gradient : 0.9999972733 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.494252E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.142658E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.494529E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00092530 eV/Angstrom + | Dipole correction potential jump : -0.09900041 eV + Time summed over all CPUs for potential: real work 4161.925 s, elapsed 4447.301 s + | RMS charge density error from multipole expansion : 0.426404E-01 + | Average real-space part of the electrostatic potential : -0.24852603 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.049 s, elapsed 12685.221 s + | Time get_set_full_local_matrix_scalapack: 1.959093 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.486 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98595547 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01053443 eV (relative to internal zero) + | Occupation number: 1.99949103 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98513860 eV (relative to internal zero) + | Occupation number: 0.90803075 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02539584 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.53889033 Ha -13298544.80571599 eV + | XC energy correction : -34227.11950530 Ha -931367.30918622 eV + | XC potential correction : 44476.79856608 Ha 1210275.26711070 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 960.67843436 Ha 26141.39025827 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014974 Ha -0.00407469 eV + | --------------------------- + | Total energy : -839808.63090976 Ha -22852355.56210400 eV + | Total energy, T -> 0 : -839808.63105950 Ha -22852355.56617869 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63120924 Ha -22852355.57025338 eV + + Derived energy quantities: + | Kinetic energy : 852288.28371104 Ha 23191944.19290618 eV + | Electrostatic energy : -1657869.79511550 Ha -45112932.44582396 eV + | Energy correction for multipole + | error in Hartree potential : -0.08323263 Ha -2.26487517 eV + | Sum of eigenvalues per atom : -26229.87141167 eV + | Total energy (T->0) per atom : -45073.67961771 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67962575 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.850638 s + Time summed over all CPUs for getting density from density matrix: real work 18104.346 s, elapsed 19307.659 s + Integration grid: deviation in total charge ( - N_e) = 1.982698E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2259E+00 + | Change of sum of eigenvalues : -0.4274E+03 eV + | Change of total energy : 0.9180E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.261 s 118.228 s + | Charge density update : 42.417 s 42.420 s + | Density mixing & preconditioning : 7.816 s 7.773 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.794 s 8.795 s + | Integration : 24.877 s 24.878 s + | Solution of K.-S. eqns. : 34.199 s 34.206 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240613, Time : 213808.575 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0237231768 + | Charge integration error : 0.0237231768 + | Normalization factor for density and gradient : 0.9999983817 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.334804E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.144012E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.334773E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00001861 eV/Angstrom + | Dipole correction potential jump : -0.00199112 eV + Time summed over all CPUs for potential: real work 4161.476 s, elapsed 4445.478 s + | RMS charge density error from multipole expansion : 0.426556E-01 + | Average real-space part of the electrostatic potential : -0.24857225 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.345 s, elapsed 12684.322 s + | Time get_set_full_local_matrix_scalapack: 1.959460 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.695 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99603479 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99840930 eV (relative to internal zero) + | Occupation number: 1.26298354 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98346945 eV (relative to internal zero) + | Occupation number: 0.07556699 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01493985 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01522676 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.71649804 Ha -13298468.00451419 eV + | XC energy correction : -34227.30065420 Ha -931372.23849864 eV + | XC potential correction : 44477.03228393 Ha 1210281.62689702 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.79081416 Ha 26062.81411461 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00009379 Ha -0.00255203 eV + | --------------------------- + | Total energy : -839808.64356872 Ha -22852355.90657197 eV + | Total energy, T -> 0 : -839808.64366251 Ha -22852355.90912401 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64375629 Ha -22852355.91167603 eV + + Derived energy quantities: + | Kinetic energy : 852292.08477906 Ha 23192047.62522952 eV + | Electrostatic energy : -1657873.42769358 Ha -45113031.29330286 eV + | Energy correction for multipole + | error in Hartree potential : -0.08291143 Ha -2.25613476 eV + | Sum of eigenvalues per atom : -26229.71993001 eV + | Total energy (T->0) per atom : -45073.68029413 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68029916 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.827980 s + Time summed over all CPUs for getting density from density matrix: real work 18105.173 s, elapsed 19323.284 s + Integration grid: deviation in total charge ( - N_e) = 2.055458E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9796E-01 + | Change of sum of eigenvalues : 0.7680E+02 eV + | Change of total energy : -0.3445E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.436 s 118.400 s + | Charge density update : 42.414 s 42.417 s + | Density mixing & preconditioning : 7.826 s 7.779 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.790 s 8.790 s + | Integration : 24.876 s 24.878 s + | Solution of K.-S. eqns. : 34.388 s 34.395 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240613, Time : 214007.024 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0044133954 + | Charge integration error : 0.0044133954 + | Normalization factor for density and gradient : 0.9999996989 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.343806E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.143917E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.344047E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00117684 eV/Angstrom + | Dipole correction potential jump : -0.12591278 eV + Time summed over all CPUs for potential: real work 4161.976 s, elapsed 4447.819 s + | RMS charge density error from multipole expansion : 0.426853E-01 + | Average real-space part of the electrostatic potential : -0.24877238 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.880 s, elapsed 12689.663 s + | Time get_set_full_local_matrix_scalapack: 1.938830 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.564 s + Finished back-transformation of eigenvectors + | Time : 3.064 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98231937 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98271467 eV (relative to internal zero) + | Occupation number: 1.04458183 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98216455 eV (relative to internal zero) + | Occupation number: 0.98253209 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00055012 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01077686 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.05854962 Ha -13298450.10082662 eV + | XC energy correction : -34227.28272827 Ha -931371.75070926 eV + | XC potential correction : 44477.00717459 Ha 1210280.94363699 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.15453601 Ha 26045.50010537 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013487 Ha -0.00366989 eV + | --------------------------- + | Total energy : -839808.62908186 Ha -22852355.51236428 eV + | Total energy, T -> 0 : -839808.62921672 Ha -22852355.51603417 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62935159 Ha -22852355.51970406 eV + + Derived energy quantities: + | Kinetic energy : 852292.28315806 Ha 23192053.02339695 eV + | Electrostatic energy : -1657873.62951165 Ha -45113036.78505197 eV + | Energy correction for multipole + | error in Hartree potential : -0.08301481 Ha -2.25894788 eV + | Sum of eigenvalues per atom : -26229.68461702 eV + | Total energy (T->0) per atom : -45073.67951881 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67952604 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.827275 s + Time summed over all CPUs for getting density from density matrix: real work 18101.148 s, elapsed 19370.164 s + Integration grid: deviation in total charge ( - N_e) = 2.237357E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1663E+00 + | Change of sum of eigenvalues : 0.1790E+02 eV + | Change of total energy : 0.3942E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.404 s 118.370 s + | Charge density update : 42.513 s 42.515 s + | Density mixing & preconditioning : 7.819 s 7.773 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.798 s 8.799 s + | Integration : 24.886 s 24.888 s + | Solution of K.-S. eqns. : 34.242 s 34.248 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240613, Time : 214205.448 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9923838509 + | Charge integration error : -0.0076161491 + | Normalization factor for density and gradient : 1.0000005196 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.265172E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.144294E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.265209E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00010057 eV/Angstrom + | Dipole correction potential jump : -0.01075983 eV + Time summed over all CPUs for potential: real work 4162.745 s, elapsed 4450.588 s + | RMS charge density error from multipole expansion : 0.426756E-01 + | Average real-space part of the electrostatic potential : -0.24869553 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.054 s, elapsed 12681.036 s + | Time get_set_full_local_matrix_scalapack: 1.964625 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.769 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97987617 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98032353 eV (relative to internal zero) + | Occupation number: 1.05044602 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97211382 eV (relative to internal zero) + | Occupation number: 0.27230877 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00820971 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00821451 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.83064313 Ha -13298280.63086869 eV + | XC energy correction : -34227.36371402 Ha -931373.95444355 eV + | XC potential correction : 44477.11275846 Ha 1210283.81672033 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 950.89844331 Ha 25875.26316126 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012456 Ha -0.00338936 eV + | --------------------------- + | Total energy : -839808.63266996 Ha -22852355.61000143 eV + | Total energy, T -> 0 : -839808.63279451 Ha -22852355.61339079 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63291907 Ha -22852355.61678015 eV + + Derived energy quantities: + | Kinetic energy : 852293.96638330 Ha 23192098.82628614 eV + | Electrostatic energy : -1657875.23533924 Ha -45113080.48184402 eV + | Energy correction for multipole + | error in Hartree potential : -0.08312970 Ha -2.26207415 eV + | Sum of eigenvalues per atom : -26229.35035674 eV + | Total energy (T->0) per atom : -45073.67971083 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67971752 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.838831 s + Time summed over all CPUs for getting density from density matrix: real work 18108.584 s, elapsed 19339.684 s + Integration grid: deviation in total charge ( - N_e) = 2.437446E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6279E-01 + | Change of sum of eigenvalues : 0.1695E+03 eV + | Change of total energy : -0.9764E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.659 s 118.636 s + | Charge density update : 42.508 s 42.510 s + | Density mixing & preconditioning : 7.825 s 7.783 s + | Hartree multipole update : 0.097 s 0.096 s + | Hartree multipole summation : 8.817 s 8.817 s + | Integration : 24.874 s 24.876 s + | Solution of K.-S. eqns. : 34.486 s 34.494 s + | Total energy evaluation : 0.009 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240613, Time : 214404.140 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0014647518 + | Charge integration error : 0.0014647518 + | Normalization factor for density and gradient : 0.9999999001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.110835E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.144680E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.111039E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128611 eV/Angstrom + | Dipole correction potential jump : -0.13760433 eV + Time summed over all CPUs for potential: real work 4163.029 s, elapsed 4447.925 s + | RMS charge density error from multipole expansion : 0.426830E-01 + | Average real-space part of the electrostatic potential : -0.24873656 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.527 s, elapsed 12689.575 s + | Time get_set_full_local_matrix_scalapack: 1.944129 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.563 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97701991 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97724999 eV (relative to internal zero) + | Occupation number: 1.02595759 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96709548 eV (relative to internal zero) + | Occupation number: 0.16045998 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01015451 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01047758 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17080063 Ha -13298344.30979408 eV + | XC energy correction : -34227.41637916 Ha -931375.38753488 eV + | XC potential correction : 44477.18040696 Ha 1210285.65752957 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 953.22677427 Ha 25938.62027029 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013488 Ha -0.00367027 eV + | --------------------------- + | Total energy : -839808.62951313 Ha -22852355.52409988 eV + | Total energy, T -> 0 : -839808.62964801 Ha -22852355.52777015 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62978289 Ha -22852355.53144042 eV + + Derived energy quantities: + | Kinetic energy : 852295.39480544 Ha 23192137.69563017 eV + | Electrostatic energy : -1657876.60793942 Ha -45113117.83219518 eV + | Energy correction for multipole + | error in Hartree potential : -0.08312656 Ha -2.26198880 eV + | Sum of eigenvalues per atom : -26229.47595620 eV + | Total energy (T->0) per atom : -45073.67954195 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67954919 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.829094 s + Time summed over all CPUs for getting density from density matrix: real work 18105.083 s, elapsed 19274.434 s + Integration grid: deviation in total charge ( - N_e) = 2.364686E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9512E-01 + | Change of sum of eigenvalues : -0.6368E+02 eV + | Change of total energy : 0.8590E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.300 s 118.267 s + | Charge density update : 42.365 s 42.367 s + | Density mixing & preconditioning : 7.825 s 7.781 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.809 s 8.810 s + | Integration : 24.888 s 24.889 s + | Solution of K.-S. eqns. : 34.249 s 34.260 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240613, Time : 214602.452 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9874460871 + | Charge integration error : -0.0125539129 + | Normalization factor for density and gradient : 1.0000008564 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.312549E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145278E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.312686E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00060260 eV/Angstrom + | Dipole correction potential jump : -0.06447400 eV + Time summed over all CPUs for potential: real work 4162.001 s, elapsed 4448.555 s + | RMS charge density error from multipole expansion : 0.426636E-01 + | Average real-space part of the electrostatic potential : -0.24862858 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.980 s, elapsed 12676.692 s + | Time get_set_full_local_matrix_scalapack: 1.942263 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.480 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97040830 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99881060 eV (relative to internal zero) + | Occupation number: 1.99994098 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96847973 eV (relative to internal zero) + | Occupation number: 0.78505240 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03033087 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488699.37103891 Ha -13298186.49024788 eV + | XC energy correction : -34227.51942137 Ha -931378.19145601 eV + | XC potential correction : 44477.31452933 Ha 1210289.30718517 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 947.39710783 Ha 25779.98697544 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016070 Ha -0.00437297 eV + | --------------------------- + | Total energy : -839808.62833767 Ha -22852355.49211406 eV + | Total energy, T -> 0 : -839808.62849838 Ha -22852355.49648703 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62865908 Ha -22852355.50086000 eV + + Derived energy quantities: + | Kinetic energy : 852297.85914334 Ha 23192204.75367637 eV + | Electrostatic energy : -1657878.96805965 Ha -45113182.05433442 eV + | Energy correction for multipole + | error in Hartree potential : -0.08327446 Ha -2.26601341 eV + | Sum of eigenvalues per atom : -26229.16467505 eV + | Total energy (T->0) per atom : -45073.67948025 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67948888 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.347 s + | Time get_set_full_local_matrix_scalapack: 1.748863 s + Time summed over all CPUs for getting density from density matrix: real work 18104.009 s, elapsed 19330.196 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6058E-01 + | Change of sum of eigenvalues : 0.1578E+03 eV + | Change of total energy : 0.3199E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.230 s 118.199 s + | Charge density update : 42.420 s 42.422 s + | Density mixing & preconditioning : 7.827 s 7.786 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.796 s 8.797 s + | Integration : 24.861 s 24.862 s + | Solution of K.-S. eqns. : 34.188 s 34.191 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240613, Time : 214800.703 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9944896981 + | Charge integration error : -0.0055103019 + | Normalization factor for density and gradient : 1.0000003759 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.488745E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146381E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.489224E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00118713 eV/Angstrom + | Dipole correction potential jump : -0.12701390 eV + Time summed over all CPUs for potential: real work 4162.241 s, elapsed 4448.586 s + | RMS charge density error from multipole expansion : 0.426318E-01 + | Average real-space part of the electrostatic potential : -0.24846780 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.087 s, elapsed 12677.991 s + | Time get_set_full_local_matrix_scalapack: 1.960695 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.890 s + Finished solving standard eigenproblem + | Time : 21.578 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97242926 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00186587 eV (relative to internal zero) + | Occupation number: 1.99996859 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97236066 eV (relative to internal zero) + | Occupation number: 0.99225838 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02950522 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488699.86504689 Ha -13298199.93288910 eV + | XC energy correction : -34227.69583246 Ha -931382.99184600 eV + | XC potential correction : 44477.54387579 Ha 1210295.54801976 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 947.83766598 Ha 25791.97517252 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014800 Ha -0.00402723 eV + | --------------------------- + | Total energy : -839808.62885215 Ha -22852355.50611359 eV + | Total energy, T -> 0 : -839808.62900015 Ha -22852355.51014082 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62914814 Ha -22852355.51416804 eV + + Derived energy quantities: + | Kinetic energy : 852301.81844153 Ha 23192312.49166178 eV + | Electrostatic energy : -1657882.75146123 Ha -45113285.00592936 eV + | Energy correction for multipole + | error in Hartree potential : -0.08328583 Ha -2.26632287 eV + | Sum of eigenvalues per atom : -26229.19118913 eV + | Total energy (T->0) per atom : -45073.67950718 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951512 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.381 s + | Time get_set_full_local_matrix_scalapack: 1.728075 s + Time summed over all CPUs for getting density from density matrix: real work 18106.081 s, elapsed 19367.175 s + Integration grid: deviation in total charge ( - N_e) = 2.000888E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4669E-01 + | Change of sum of eigenvalues : -0.1344E+02 eV + | Change of total energy : -0.1400E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.402 s 118.363 s + | Charge density update : 42.506 s 42.509 s + | Density mixing & preconditioning : 7.828 s 7.780 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.796 s 8.796 s + | Integration : 24.863 s 24.864 s + | Solution of K.-S. eqns. : 34.267 s 34.271 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240613, Time : 214959.114 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0027127224 + | Charge integration error : 0.0027127224 + | Normalization factor for density and gradient : 0.9999998149 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.219566E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146537E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.219353E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00118437 eV/Angstrom + | Dipole correction potential jump : -0.12671923 eV + Time summed over all CPUs for potential: real work 4161.765 s, elapsed 4445.676 s + | RMS charge density error from multipole expansion : 0.426202E-01 + | Average real-space part of the electrostatic potential : -0.24843442 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.100 s, elapsed 12682.401 s + | Time get_set_full_local_matrix_scalapack: 1.947617 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.880 s + Finished solving standard eigenproblem + | Time : 21.618 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97539166 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00416499 eV (relative to internal zero) + | Occupation number: 1.99995282 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97516364 eV (relative to internal zero) + | Occupation number: 0.97427490 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02900135 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.43576404 Ha -13298242.67427742 eV + | XC energy correction : -34227.70636843 Ha -931383.27854442 eV + | XC potential correction : 44477.55747790 Ha 1210295.91815207 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 949.40535183 Ha 25834.63407507 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014735 Ha -0.00400947 eV + | --------------------------- + | Total energy : -839808.62881731 Ha -22852355.50516547 eV + | Total energy, T -> 0 : -839808.62896465 Ha -22852355.50917494 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62911200 Ha -22852355.51318442 eV + + Derived energy quantities: + | Kinetic energy : 852302.10806013 Ha 23192320.37258469 eV + | Electrostatic energy : -1657883.03050900 Ha -45113292.59920574 eV + | Energy correction for multipole + | error in Hartree potential : -0.08325410 Ha -2.26545931 eV + | Sum of eigenvalues per atom : -26229.27549167 eV + | Total energy (T->0) per atom : -45073.67950528 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951318 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.812192 s + Time summed over all CPUs for getting density from density matrix: real work 18101.883 s, elapsed 19344.196 s + Integration grid: deviation in total charge ( - N_e) = 2.255547E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5121E-01 + | Change of sum of eigenvalues : -0.4274E+02 eV + | Change of total energy : 0.9481E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.377 s 118.345 s + | Charge density update : 42.472 s 42.474 s + | Density mixing & preconditioning : 7.824 s 7.780 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.790 s 8.791 s + | Integration : 24.872 s 24.873 s + | Solution of K.-S. eqns. : 34.278 s 34.285 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240613, Time : 215157.508 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0131466111 + | Charge integration error : 0.0131466111 + | Normalization factor for density and gradient : 0.9999991032 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.304741E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146898E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.302958E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00069685 eV/Angstrom + | Dipole correction potential jump : -0.07455798 eV + Time summed over all CPUs for potential: real work 4161.337 s, elapsed 4446.247 s + | RMS charge density error from multipole expansion : 0.426066E-01 + | Average real-space part of the electrostatic potential : -0.24844427 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.864 s, elapsed 12685.266 s + | Time get_set_full_local_matrix_scalapack: 1.928298 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.481 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97934105 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00659310 eV (relative to internal zero) + | Occupation number: 1.99988381 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97731927 eV (relative to internal zero) + | Occupation number: 0.77493743 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02927383 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.76807832 Ha -13298278.92839357 eV + | XC energy correction : -34227.69020375 Ha -931382.83868120 eV + | XC potential correction : 44477.53517468 Ha 1210295.31125044 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 950.74450110 Ha 25871.07418057 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016226 Ha -0.00441543 eV + | --------------------------- + | Total energy : -839808.62812087 Ha -22852355.48621454 eV + | Total energy, T -> 0 : -839808.62828314 Ha -22852355.49062997 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62844540 Ha -22852355.49504541 eV + + Derived energy quantities: + | Kinetic energy : 852302.30909328 Ha 23192325.84297509 eV + | Electrostatic energy : -1657883.24701040 Ha -45113298.49050843 eV + | Energy correction for multipole + | error in Hartree potential : -0.08316198 Ha -2.26295273 eV + | Sum of eigenvalues per atom : -26229.34699880 eV + | Total energy (T->0) per atom : -45073.67946870 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947741 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.490 s + | Time get_set_full_local_matrix_scalapack: 1.684939 s + Time summed over all CPUs for getting density from density matrix: real work 18108.281 s, elapsed 19338.101 s + Integration grid: deviation in total charge ( - N_e) = 2.746674E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4945E-01 + | Change of sum of eigenvalues : -0.3625E+02 eV + | Change of total energy : 0.1895E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.292 s 118.255 s + | Charge density update : 42.517 s 42.519 s + | Density mixing & preconditioning : 7.817 s 7.772 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.811 s 8.812 s + | Integration : 24.878 s 24.879 s + | Solution of K.-S. eqns. : 34.128 s 34.132 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240613, Time : 215355.813 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0233920399 + | Charge integration error : 0.0233920399 + | Normalization factor for density and gradient : 0.9999984043 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.248772E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145711E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.248897E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00116134 eV/Angstrom + | Dipole correction potential jump : -0.12425474 eV + Time summed over all CPUs for potential: real work 4160.756 s, elapsed 4446.240 s + | RMS charge density error from multipole expansion : 0.426014E-01 + | Average real-space part of the electrostatic potential : -0.24852628 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.072 s, elapsed 12683.822 s + | Time get_set_full_local_matrix_scalapack: 1.946354 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.536 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98590105 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01375939 eV (relative to internal zero) + | Occupation number: 1.99991844 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98533869 eV (relative to internal zero) + | Occupation number: 0.93661111 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02842070 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.65844340 Ha -13298412.00199815 eV + | XC energy correction : -34227.62688646 Ha -931381.11573008 eV + | XC potential correction : 44477.45047521 Ha 1210293.00646064 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 955.65608305 Ha 26004.72512557 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015288 Ha -0.00416006 eV + | --------------------------- + | Total energy : -839808.62828618 Ha -22852355.49071280 eV + | Total energy, T -> 0 : -839808.62843906 Ha -22852355.49487286 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62859194 Ha -22852355.49903292 eV + + Derived energy quantities: + | Kinetic energy : 852302.01213427 Ha 23192317.76230939 eV + | Electrostatic energy : -1657883.01353399 Ha -45113292.13729211 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296341 Ha -2.25754925 eV + | Sum of eigenvalues per atom : -26229.60947140 eV + | Total energy (T->0) per atom : -45073.67947707 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67948527 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.870263 s + Time summed over all CPUs for getting density from density matrix: real work 18103.173 s, elapsed 19316.252 s + Integration grid: deviation in total charge ( - N_e) = 2.582965E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3491E-01 + | Change of sum of eigenvalues : -0.1331E+03 eV + | Change of total energy : -0.4498E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.276 s 118.242 s + | Charge density update : 42.437 s 42.439 s + | Density mixing & preconditioning : 7.826 s 7.780 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.792 s 8.793 s + | Integration : 24.875 s 24.876 s + | Solution of K.-S. eqns. : 34.207 s 34.213 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240613, Time : 215554.101 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0122957411 + | Charge integration error : 0.0122957411 + | Normalization factor for density and gradient : 0.9999991612 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.391980E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146107E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.392071E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105232 eV/Angstrom + | Dipole correction potential jump : -0.11259064 eV + Time summed over all CPUs for potential: real work 4160.459 s, elapsed 4440.460 s + | RMS charge density error from multipole expansion : 0.425927E-01 + | Average real-space part of the electrostatic potential : -0.24853599 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.133 s, elapsed 12690.087 s + | Time get_set_full_local_matrix_scalapack: 1.965501 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.539 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99112246 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01621964 eV (relative to internal zero) + | Occupation number: 1.99961371 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99009678 eV (relative to internal zero) + | Occupation number: 0.88466963 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02612285 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.48595644 Ha -13298488.94254267 eV + | XC energy correction : -34227.60528107 Ha -931380.52781744 eV + | XC potential correction : 44477.42146462 Ha 1210292.21704228 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.49119733 Ha 26081.87251035 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015811 Ha -0.00430242 eV + | --------------------------- + | Total energy : -839808.62809014 Ha -22852355.48537825 eV + | Total energy, T -> 0 : -839808.62824825 Ha -22852355.48968067 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62840636 Ha -22852355.49398310 eV + + Derived energy quantities: + | Kinetic energy : 852302.00094715 Ha 23192317.45789224 eV + | Electrostatic energy : -1657883.02375622 Ha -45113292.41545305 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285512 Ha -2.25460251 eV + | Sum of eigenvalues per atom : -26229.76122789 eV + | Total energy (T->0) per atom : -45073.67946683 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947531 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.869346 s + Time summed over all CPUs for getting density from density matrix: real work 18104.810 s, elapsed 19337.163 s + Integration grid: deviation in total charge ( - N_e) = 2.473826E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3376E-01 + | Change of sum of eigenvalues : -0.7694E+02 eV + | Change of total energy : 0.5335E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.451 s 118.418 s + | Charge density update : 42.532 s 42.534 s + | Density mixing & preconditioning : 7.832 s 7.789 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.781 s 8.782 s + | Integration : 24.887 s 24.888 s + | Solution of K.-S. eqns. : 34.278 s 34.284 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240613, Time : 215752.569 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0153362600 + | Charge integration error : 0.0153362600 + | Normalization factor for density and gradient : 0.9999989538 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.258413E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147023E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.258644E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00092256 eV/Angstrom + | Dipole correction potential jump : -0.09870729 eV + Time summed over all CPUs for potential: real work 4160.299 s, elapsed 4438.157 s + | RMS charge density error from multipole expansion : 0.425884E-01 + | Average real-space part of the electrostatic potential : -0.24856594 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11767.388 s, elapsed 12676.058 s + | Time get_set_full_local_matrix_scalapack: 1.948822 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.554 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99457365 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02106441 eV (relative to internal zero) + | Occupation number: 1.99982058 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99219078 eV (relative to internal zero) + | Occupation number: 0.73612577 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02887363 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488711.50102230 Ha -13298516.56388994 eV + | XC energy correction : -34227.63397966 Ha -931381.30874580 eV + | XC potential correction : 44477.45701020 Ha 1210293.18428689 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 959.49927409 Ha 26109.30367467 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016349 Ha -0.00444882 eV + | --------------------------- + | Total energy : -839808.62823224 Ha -22852355.48924496 eV + | Total energy, T -> 0 : -839808.62839573 Ha -22852355.49369378 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62855922 Ha -22852355.49814260 eV + + Derived energy quantities: + | Kinetic energy : 852303.49465427 Ha 23192358.10373103 eV + | Electrostatic energy : -1657884.48890685 Ha -45113332.28423019 eV + | Energy correction for multipole + | error in Hartree potential : -0.08274501 Ha -2.25160619 eV + | Sum of eigenvalues per atom : -26229.81570787 eV + | Total energy (T->0) per atom : -45073.67947474 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67948352 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.776208 s + Time summed over all CPUs for getting density from density matrix: real work 18110.820 s, elapsed 19365.995 s + Integration grid: deviation in total charge ( - N_e) = 2.601155E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2658E-01 + | Change of sum of eigenvalues : -0.2762E+02 eV + | Change of total energy : -0.3867E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.331 s 118.296 s + | Charge density update : 42.490 s 42.492 s + | Density mixing & preconditioning : 7.814 s 7.768 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.776 s 8.777 s + | Integration : 24.859 s 24.861 s + | Solution of K.-S. eqns. : 34.249 s 34.255 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240613, Time : 215950.961 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0123114401 + | Charge integration error : 0.0123114401 + | Normalization factor for density and gradient : 0.9999991601 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.173519E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147575E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.173215E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00084413 eV/Angstrom + | Dipole correction potential jump : -0.09031613 eV + Time summed over all CPUs for potential: real work 4159.320 s, elapsed 4439.918 s + | RMS charge density error from multipole expansion : 0.425824E-01 + | Average real-space part of the electrostatic potential : -0.24858302 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.245 s, elapsed 12669.725 s + | Time get_set_full_local_matrix_scalapack: 1.955408 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.844 s + Finished solving standard eigenproblem + | Time : 21.355 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00482057 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02798914 eV (relative to internal zero) + | Occupation number: 1.99894909 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00200417 eV (relative to internal zero) + | Occupation number: 0.69040990 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02598496 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02601900 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488717.01949303 Ha -13298666.72911893 eV + | XC energy correction : -34227.63870280 Ha -931381.43726886 eV + | XC potential correction : 44477.46222821 Ha 1210293.32627600 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 965.01685076 Ha 26259.44457502 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016278 Ha -0.00442941 eV + | --------------------------- + | Total energy : -839808.62863143 Ha -22852355.50010755 eV + | Total energy, T -> 0 : -839808.62879421 Ha -22852355.50453695 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62895699 Ha -22852355.50896636 eV + + Derived energy quantities: + | Kinetic energy : 852304.12235827 Ha 23192375.18442592 eV + | Electrostatic energy : -1657885.11228690 Ha -45113349.24726461 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261542 Ha -2.24808010 eV + | Sum of eigenvalues per atom : -26230.11189175 eV + | Total energy (T->0) per atom : -45073.67949613 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67950486 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.386 s + | Time get_set_full_local_matrix_scalapack: 1.771363 s + Time summed over all CPUs for getting density from density matrix: real work 18068.343 s, elapsed 19278.084 s + Integration grid: deviation in total charge ( - N_e) = 2.473826E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2657E-01 + | Change of sum of eigenvalues : -0.1502E+03 eV + | Change of total energy : -0.1086E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.161 s 118.079 s + | Charge density update : 42.377 s 42.379 s + | Density mixing & preconditioning : 7.877 s 7.783 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.779 s 8.780 s + | Integration : 24.847 s 24.848 s + | Solution of K.-S. eqns. : 34.144 s 34.148 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240613, Time : 220149.088 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9988797250 + | Charge integration error : -0.0011202750 + | Normalization factor for density and gradient : 1.0000000764 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.338039E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147791E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.338146E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00118670 eV/Angstrom + | Dipole correction potential jump : -0.12696852 eV + Time summed over all CPUs for potential: real work 4159.904 s, elapsed 4435.581 s + | RMS charge density error from multipole expansion : 0.425892E-01 + | Average real-space part of the electrostatic potential : -0.24861593 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.865 s, elapsed 12691.090 s + | Time get_set_full_local_matrix_scalapack: 1.957643 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.850 s + Finished solving standard eigenproblem + | Time : 21.449 s + Finished back-transformation of eigenvectors + | Time : 3.055 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00040431 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02678610 eV (relative to internal zero) + | Occupation number: 1.99980924 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99934312 eV (relative to internal zero) + | Occupation number: 0.88070618 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02744297 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02746396 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.23575929 Ha -13298618.19125418 eV + | XC energy correction : -34227.65752033 Ha -931381.94932013 eV + | XC potential correction : 44477.48629253 Ha 1210293.98109958 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 963.22849931 Ha 26210.78105608 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015689 Ha -0.00426931 eV + | --------------------------- + | Total energy : -839808.62800235 Ha -22852355.48298943 eV + | Total energy, T -> 0 : -839808.62815924 Ha -22852355.48725874 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62831614 Ha -22852355.49152805 eV + + Derived energy quantities: + | Kinetic energy : 852304.90297251 Ha 23192396.42602012 eV + | Electrostatic energy : -1657885.87345452 Ha -45113369.95968942 eV + | Energy correction for multipole + | error in Hartree potential : -0.08263938 Ha -2.24873196 eV + | Sum of eigenvalues per atom : -26230.01615632 eV + | Total energy (T->0) per atom : -45073.67946205 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.366 s + | Time get_set_full_local_matrix_scalapack: 1.764360 s + Time summed over all CPUs for getting density from density matrix: real work 18067.951 s, elapsed 19296.064 s + Integration grid: deviation in total charge ( - N_e) = 3.055902E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3632E-01 + | Change of sum of eigenvalues : 0.4854E+02 eV + | Change of total energy : 0.1712E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.079 s 118.046 s + | Charge density update : 42.387 s 42.389 s + | Density mixing & preconditioning : 7.822 s 7.778 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.771 s 8.771 s + | Integration : 24.889 s 24.891 s + | Solution of K.-S. eqns. : 34.072 s 34.076 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240613, Time : 220347.183 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9961325564 + | Charge integration error : -0.0038674436 + | Normalization factor for density and gradient : 1.0000002638 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.373258E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148252E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.370257E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00074493 eV/Angstrom + | Dipole correction potential jump : -0.07970146 eV + Time summed over all CPUs for potential: real work 4159.643 s, elapsed 4438.252 s + | RMS charge density error from multipole expansion : 0.425705E-01 + | Average real-space part of the electrostatic potential : -0.24854388 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.175 s, elapsed 12689.330 s + | Time get_set_full_local_matrix_scalapack: 1.935718 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.857 s + Finished solving standard eigenproblem + | Time : 21.463 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00348857 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02823410 eV (relative to internal zero) + | Occupation number: 1.99953395 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00018089 eV (relative to internal zero) + | Occupation number: 0.63994378 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02805322 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.11379722 Ha -13298614.87249753 eV + | XC energy correction : -34227.70912024 Ha -931383.35342491 eV + | XC potential correction : 44477.55379624 Ha 1210295.81796905 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 963.08972444 Ha 26207.00479970 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016032 Ha -0.00436246 eV + | --------------------------- + | Total energy : -839808.62891135 Ha -22852355.50772447 eV + | Total energy, T -> 0 : -839808.62907166 Ha -22852355.51208694 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62923198 Ha -22852355.51644940 eV + + Derived energy quantities: + | Kinetic energy : 852306.28690948 Ha 23192434.08486117 eV + | Electrostatic energy : -1657887.20670059 Ha -45113406.23916073 eV + | Energy correction for multipole + | error in Hartree potential : -0.08267379 Ha -2.24966815 eV + | Sum of eigenvalues per atom : -26230.00961045 eV + | Total energy (T->0) per atom : -45073.67951102 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951962 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.794851 s + Time summed over all CPUs for getting density from density matrix: real work 18067.160 s, elapsed 19312.302 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1580E-01 + | Change of sum of eigenvalues : 0.3319E+01 eV + | Change of total energy : -0.2474E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.099 s 118.066 s + | Charge density update : 42.385 s 42.388 s + | Density mixing & preconditioning : 7.820 s 7.775 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.776 s 8.776 s + | Integration : 24.886 s 24.887 s + | Solution of K.-S. eqns. : 34.096 s 34.100 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240613, Time : 220545.300 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9978615162 + | Charge integration error : -0.0021384838 + | Normalization factor for density and gradient : 1.0000001459 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.303665E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148212E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.303496E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00103073 eV/Angstrom + | Dipole correction potential jump : -0.11028065 eV + Time summed over all CPUs for potential: real work 4159.542 s, elapsed 4436.119 s + | RMS charge density error from multipole expansion : 0.425712E-01 + | Average real-space part of the electrostatic potential : -0.24854932 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.415 s, elapsed 12677.728 s + | Time get_set_full_local_matrix_scalapack: 1.977852 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.804 s + Finished solving standard eigenproblem + | Time : 21.355 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00061827 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02510099 eV (relative to internal zero) + | Occupation number: 1.99946458 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99887181 eV (relative to internal zero) + | Occupation number: 0.80491881 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02622919 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02623158 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488714.62363069 Ha -13298601.53438745 eV + | XC energy correction : -34227.70650570 Ha -931383.28227979 eV + | XC potential correction : 44477.55049463 Ha 1210295.72812751 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 962.60115450 Ha 26193.71013520 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016157 Ha -0.00439649 eV + | --------------------------- + | Total energy : -839808.62800183 Ha -22852355.48297530 eV + | Total energy, T -> 0 : -839808.62816340 Ha -22852355.48737179 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62832497 Ha -22852355.49176827 eV + + Derived energy quantities: + | Kinetic energy : 852306.30290167 Ha 23192434.52003076 eV + | Electrostatic energy : -1657887.22439780 Ha -45113406.72072627 eV + | Energy correction for multipole + | error in Hartree potential : -0.08270011 Ha -2.25038443 eV + | Sum of eigenvalues per atom : -26229.98330254 eV + | Total energy (T->0) per atom : -45073.67946227 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947094 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.779580 s + Time summed over all CPUs for getting density from density matrix: real work 18064.417 s, elapsed 19331.462 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3787E-01 + | Change of sum of eigenvalues : 0.1334E+02 eV + | Change of total energy : 0.2475E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.176 s 118.138 s + | Charge density update : 42.419 s 42.422 s + | Density mixing & preconditioning : 7.819 s 7.771 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.772 s 8.772 s + | Integration : 24.863 s 24.864 s + | Solution of K.-S. eqns. : 34.147 s 34.153 s + | Total energy evaluation : 0.019 s 0.018 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240613, Time : 220743.486 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9994083953 + | Charge integration error : -0.0005916047 + | Normalization factor for density and gradient : 1.0000000404 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.339724E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148441E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.339579E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00099708 eV/Angstrom + | Dipole correction potential jump : -0.10667987 eV + Time summed over all CPUs for potential: real work 4159.397 s, elapsed 4441.185 s + | RMS charge density error from multipole expansion : 0.425646E-01 + | Average real-space part of the electrostatic potential : -0.24853244 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.071 s, elapsed 12685.757 s + | Time get_set_full_local_matrix_scalapack: 1.976121 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.839 s + Finished solving standard eigenproblem + | Time : 21.326 s + Finished back-transformation of eigenvectors + | Time : 3.052 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99892486 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02411169 eV (relative to internal zero) + | Occupation number: 1.99963190 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99689603 eV (relative to internal zero) + | Occupation number: 0.77417452 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02721566 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02722375 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.44004184 Ha -13298569.32729614 eV + | XC energy correction : -34227.72681939 Ha -931383.83504325 eV + | XC potential correction : 44477.57685560 Ha 1210296.44544604 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 961.41152958 Ha 26161.33879409 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016301 Ha -0.00443571 eV + | --------------------------- + | Total energy : -839808.62799061 Ha -22852355.48267004 eV + | Total energy, T -> 0 : -839808.62815362 Ha -22852355.48710574 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62831663 Ha -22852355.49154144 eV + + Derived energy quantities: + | Kinetic energy : 852306.98907128 Ha 23192453.19165589 eV + | Electrostatic energy : -1657887.89024251 Ha -45113424.83928268 eV + | Energy correction for multipole + | error in Hartree potential : -0.08274109 Ha -2.25149970 eV + | Sum of eigenvalues per atom : -26229.91977770 eV + | Total energy (T->0) per atom : -45073.67946175 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947050 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.821821 s + Time summed over all CPUs for getting density from density matrix: real work 18076.956 s, elapsed 19279.250 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1426E-01 + | Change of sum of eigenvalues : 0.3221E+02 eV + | Change of total energy : 0.3053E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.208 s 118.176 s + | Charge density update : 42.353 s 42.356 s + | Density mixing & preconditioning : 7.832 s 7.787 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.783 s 8.784 s + | Integration : 24.878 s 24.880 s + | Solution of K.-S. eqns. : 34.224 s 34.229 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240613, Time : 220941.709 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0014402108 + | Charge integration error : 0.0014402108 + | Normalization factor for density and gradient : 0.9999999018 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.308009E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148464E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.308354E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00098890 eV/Angstrom + | Dipole correction potential jump : -0.10580471 eV + Time summed over all CPUs for potential: real work 4159.938 s, elapsed 4439.556 s + | RMS charge density error from multipole expansion : 0.425619E-01 + | Average real-space part of the electrostatic potential : -0.24854409 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.108 s, elapsed 12697.467 s + | Time get_set_full_local_matrix_scalapack: 1.937069 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.828 s + Finished solving standard eigenproblem + | Time : 21.430 s + Finished back-transformation of eigenvectors + | Time : 3.059 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99855120 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02351039 eV (relative to internal zero) + | Occupation number: 1.99958407 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99674715 eV (relative to internal zero) + | Occupation number: 0.79862170 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02676324 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.43118855 Ha -13298569.08638599 eV + | XC energy correction : -34227.71656387 Ha -931383.55597647 eV + | XC potential correction : 44477.56349912 Ha 1210296.08199776 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 961.40579997 Ha 26161.18288346 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016241 Ha -0.00441950 eV + | --------------------------- + | Total energy : -839808.62796790 Ha -22852355.48205201 eV + | Total energy, T -> 0 : -839808.62813031 Ha -22852355.48647151 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62829273 Ha -22852355.49089102 eV + + Derived energy quantities: + | Kinetic energy : 852306.97445650 Ha 23192452.79396743 eV + | Electrostatic energy : -1657887.88586053 Ha -45113424.72004297 eV + | Energy correction for multipole + | error in Hartree potential : -0.08276864 Ha -2.25224925 eV + | Sum of eigenvalues per atom : -26229.91930254 eV + | Total energy (T->0) per atom : -45073.67946050 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946921 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.808722 s + Time summed over all CPUs for getting density from density matrix: real work 18073.482 s, elapsed 19289.446 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1298E-01 + | Change of sum of eigenvalues : 0.2409E+00 eV + | Change of total energy : 0.6180E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.036 s 118.003 s + | Charge density update : 42.356 s 42.358 s + | Density mixing & preconditioning : 7.830 s 7.787 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.779 s 8.780 s + | Integration : 24.901 s 24.903 s + | Solution of K.-S. eqns. : 34.023 s 34.027 s + | Total energy evaluation : 0.004 s 0.010 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240613, Time : 221139.757 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9988043568 + | Charge integration error : -0.0011956432 + | Normalization factor for density and gradient : 1.0000000816 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.169892E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148440E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.169731E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00106173 eV/Angstrom + | Dipole correction potential jump : -0.11359697 eV + Time summed over all CPUs for potential: real work 4159.907 s, elapsed 4444.916 s + | RMS charge density error from multipole expansion : 0.425631E-01 + | Average real-space part of the electrostatic potential : -0.24855077 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.917 s, elapsed 12685.250 s + | Time get_set_full_local_matrix_scalapack: 1.946981 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.817 s + Finished solving standard eigenproblem + | Time : 21.477 s + Finished back-transformation of eigenvectors + | Time : 3.060 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99655125 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02205964 eV (relative to internal zero) + | Occupation number: 1.99969076 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99511538 eV (relative to internal zero) + | Occupation number: 0.83908611 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02694427 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.53332399 Ha -13298544.65424827 eV + | XC energy correction : -34227.71870388 Ha -931383.61420925 eV + | XC potential correction : 44477.56637939 Ha 1210296.16037389 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 960.50725628 Ha 26136.73226576 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016023 Ha -0.00436000 eV + | --------------------------- + | Total energy : -839808.62790677 Ha -22852355.48038865 eV + | Total energy, T -> 0 : -839808.62806700 Ha -22852355.48474865 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62822723 Ha -22852355.48910865 eV + + Derived energy quantities: + | Kinetic energy : 852307.07129378 Ha 23192455.42904395 eV + | Electrostatic energy : -1657887.98049667 Ha -45113427.29522334 eV + | Energy correction for multipole + | error in Hartree potential : -0.08280893 Ha -2.25334570 eV + | Sum of eigenvalues per atom : -26229.87111292 eV + | Total energy (T->0) per atom : -45073.67945710 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946570 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.357 s + | Time get_set_full_local_matrix_scalapack: 1.758070 s + Time summed over all CPUs for getting density from density matrix: real work 18068.268 s, elapsed 19252.833 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1129E-01 + | Change of sum of eigenvalues : 0.2443E+02 eV + | Change of total energy : 0.1663E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.985 s 117.952 s + | Charge density update : 42.290 s 42.292 s + | Density mixing & preconditioning : 7.829 s 7.787 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.789 s 8.789 s + | Integration : 24.877 s 24.879 s + | Solution of K.-S. eqns. : 34.057 s 34.062 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240613, Time : 221337.759 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001157392 + | Charge integration error : 0.0001157392 + | Normalization factor for density and gradient : 0.9999999921 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.242306E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148454E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.242449E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00110148 eV/Angstrom + | Dipole correction potential jump : -0.11785053 eV + Time summed over all CPUs for potential: real work 4159.855 s, elapsed 4440.587 s + | RMS charge density error from multipole expansion : 0.425639E-01 + | Average real-space part of the electrostatic potential : -0.24855696 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.469 s, elapsed 12677.660 s + | Time get_set_full_local_matrix_scalapack: 1.968542 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.877 s + Finished solving standard eigenproblem + | Time : 21.436 s + Finished back-transformation of eigenvectors + | Time : 3.050 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99546528 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02132026 eV (relative to internal zero) + | Occupation number: 1.99974426 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99416620 eV (relative to internal zero) + | Occupation number: 0.85423400 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02715407 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.00255115 Ha -13298530.21118431 eV + | XC energy correction : -34227.71999578 Ha -931383.64936338 eV + | XC potential correction : 44477.56805349 Ha 1210296.20592839 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 959.97609484 Ha 26122.27862762 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015885 Ha -0.00432246 eV + | --------------------------- + | Total energy : -839808.62791316 Ha -22852355.48056246 eV + | Total energy, T -> 0 : -839808.62807201 Ha -22852355.48488492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62823086 Ha -22852355.48920738 eV + + Derived energy quantities: + | Kinetic energy : 852307.16055805 Ha 23192457.85804823 eV + | Electrostatic energy : -1657888.06847543 Ha -45113429.68924730 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283087 Ha -2.25394253 eV + | Sum of eigenvalues per atom : -26229.84262561 eV + | Total energy (T->0) per atom : -45073.67945737 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946589 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.537 s + | Time get_set_full_local_matrix_scalapack: 1.681495 s + Time summed over all CPUs for getting density from density matrix: real work 18071.773 s, elapsed 19277.491 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5962E-02 + | Change of sum of eigenvalues : 0.1444E+02 eV + | Change of total energy : -0.1738E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.215 s 118.180 s + | Charge density update : 42.440 s 42.443 s + | Density mixing & preconditioning : 7.836 s 7.790 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.781 s 8.782 s + | Integration : 24.862 s 24.863 s + | Solution of K.-S. eqns. : 34.159 s 34.163 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240613, Time : 221535.990 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0043285642 + | Charge integration error : 0.0043285642 + | Normalization factor for density and gradient : 0.9999997047 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.256841E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148785E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.257014E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00111801 eV/Angstrom + | Dipole correction potential jump : -0.11961848 eV + Time summed over all CPUs for potential: real work 4159.547 s, elapsed 4440.859 s + | RMS charge density error from multipole expansion : 0.425601E-01 + | Average real-space part of the electrostatic potential : -0.24856640 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.403 s, elapsed 12680.277 s + | Time get_set_full_local_matrix_scalapack: 1.931508 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.843 s + Finished solving standard eigenproblem + | Time : 21.348 s + Finished back-transformation of eigenvectors + | Time : 3.052 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99462505 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02036443 eV (relative to internal zero) + | Occupation number: 1.99972747 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99338454 eV (relative to internal zero) + | Occupation number: 0.86073849 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02697989 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488711.43104521 Ha -13298514.65971634 eV + | XC energy correction : -34227.73071247 Ha -931383.94097952 eV + | XC potential correction : 44477.58160276 Ha 1210296.57462285 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 959.40176157 Ha 26106.65022402 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015805 Ha -0.00430082 eV + | --------------------------- + | Total energy : -839808.62790792 Ha -22852355.48041977 eV + | Total energy, T -> 0 : -839808.62806597 Ha -22852355.48472058 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62822402 Ha -22852355.48902140 eV + + Derived energy quantities: + | Kinetic energy : 852307.86307940 Ha 23192476.97462681 eV + | Electrostatic energy : -1657888.76027484 Ha -45113448.51406705 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286933 Ha -2.25498918 eV + | Sum of eigenvalues per atom : -26229.81195210 eV + | Total energy (T->0) per atom : -45073.67945704 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946553 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.782201 s + Time summed over all CPUs for getting density from density matrix: real work 18067.478 s, elapsed 19306.036 s + Integration grid: deviation in total charge ( - N_e) = 3.128662E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6372E-02 + | Change of sum of eigenvalues : 0.1555E+02 eV + | Change of total energy : 0.1427E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.022 s 117.987 s + | Charge density update : 42.375 s 42.378 s + | Density mixing & preconditioning : 7.835 s 7.788 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.781 s 8.781 s + | Integration : 24.868 s 24.870 s + | Solution of K.-S. eqns. : 34.023 s 34.029 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240613, Time : 221734.026 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016396076 + | Charge integration error : 0.0016396076 + | Normalization factor for density and gradient : 0.9999998882 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.341258E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149079E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.341672E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00115040 eV/Angstrom + | Dipole correction potential jump : -0.12308399 eV + Time summed over all CPUs for potential: real work 4159.589 s, elapsed 4438.402 s + | RMS charge density error from multipole expansion : 0.425569E-01 + | Average real-space part of the electrostatic potential : -0.24857307 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.483 s, elapsed 12673.058 s + | Time get_set_full_local_matrix_scalapack: 1.928297 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.824 s + Finished solving standard eigenproblem + | Time : 21.486 s + Finished back-transformation of eigenvectors + | Time : 3.050 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99333098 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02013906 eV (relative to internal zero) + | Occupation number: 1.99985010 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99217760 eV (relative to internal zero) + | Occupation number: 0.87042935 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02796146 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.62792066 Ha -13298492.80558565 eV + | XC energy correction : -34227.74552198 Ha -931384.34396666 eV + | XC potential correction : 44477.60062807 Ha 1210297.09232784 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.59439302 Ha 26084.68060797 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015755 Ha -0.00428712 eV + | --------------------------- + | Total energy : -839808.62793612 Ha -22852355.48118727 eV + | Total energy, T -> 0 : -839808.62809367 Ha -22852355.48547438 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62825122 Ha -22852355.48976151 eV + + Derived energy quantities: + | Kinetic energy : 852308.61236035 Ha 23192497.36359900 eV + | Electrostatic energy : -1657889.49477450 Ha -45113468.50081961 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290703 Ha -2.25601515 eV + | Sum of eigenvalues per atom : -26229.76884731 eV + | Total energy (T->0) per atom : -45073.67945853 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946699 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.306 s + | Time get_set_full_local_matrix_scalapack: 1.865059 s + Time summed over all CPUs for getting density from density matrix: real work 18073.929 s, elapsed 19276.329 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5210E-02 + | Change of sum of eigenvalues : 0.2185E+02 eV + | Change of total energy : -0.7675E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.016 s 117.981 s + | Charge density update : 42.390 s 42.392 s + | Density mixing & preconditioning : 7.809 s 7.763 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.776 s 8.777 s + | Integration : 24.853 s 24.855 s + | Solution of K.-S. eqns. : 34.048 s 34.053 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240613, Time : 221932.054 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005012178 + | Charge integration error : 0.0005012178 + | Normalization factor for density and gradient : 0.9999999658 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.605728E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149132E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.605551E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00112001 eV/Angstrom + | Dipole correction potential jump : -0.11983317 eV + Time summed over all CPUs for potential: real work 4159.414 s, elapsed 4439.745 s + | RMS charge density error from multipole expansion : 0.425559E-01 + | Average real-space part of the electrostatic potential : -0.24857399 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.274 s, elapsed 12682.921 s + | Time get_set_full_local_matrix_scalapack: 1.914947 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.859 s + Finished solving standard eigenproblem + | Time : 21.394 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99371903 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01992373 eV (relative to internal zero) + | Occupation number: 1.99978936 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99248556 eV (relative to internal zero) + | Occupation number: 0.86152029 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02743818 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.80549062 Ha -13298497.63751003 eV + | XC energy correction : -34227.74684867 Ha -931384.38006772 eV + | XC potential correction : 44477.60236066 Ha 1210297.13947407 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.77158652 Ha 26089.50228836 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015806 Ha -0.00430115 eV + | --------------------------- + | Total energy : -839808.62790668 Ha -22852355.48038610 eV + | Total energy, T -> 0 : -839808.62806474 Ha -22852355.48468725 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62822281 Ha -22852355.48898840 eV + + Derived energy quantities: + | Kinetic energy : 852308.72898915 Ha 23192500.53723011 eV + | Electrostatic energy : -1657889.61004717 Ha -45113471.63754849 eV + | Energy correction for multipole + | error in Hartree potential : -0.08291623 Ha -2.25626531 eV + | Sum of eigenvalues per atom : -26229.77837773 eV + | Total energy (T->0) per atom : -45073.67945698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946546 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.821912 s + Time summed over all CPUs for getting density from density matrix: real work 18071.659 s, elapsed 19292.680 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8201E-02 + | Change of sum of eigenvalues : -0.4832E+01 eV + | Change of total energy : 0.8012E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.114 s 118.080 s + | Charge density update : 42.395 s 42.397 s + | Density mixing & preconditioning : 7.830 s 7.787 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.791 s 8.791 s + | Integration : 24.873 s 24.874 s + | Solution of K.-S. eqns. : 34.074 s 34.082 s + | Total energy evaluation : 0.012 s 0.011 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240613, Time : 222130.182 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000079828 + | Charge integration error : 0.0000079828 + | Normalization factor for density and gradient : 0.9999999995 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.241938E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149211E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.242507E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00108459 eV/Angstrom + | Dipole correction potential jump : -0.11604332 eV + Time summed over all CPUs for potential: real work 4159.810 s, elapsed 4441.940 s + | RMS charge density error from multipole expansion : 0.425546E-01 + | Average real-space part of the electrostatic potential : -0.24857329 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.377 s, elapsed 12686.179 s + | Time get_set_full_local_matrix_scalapack: 1.956988 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.831 s + Finished solving standard eigenproblem + | Time : 21.378 s + Finished back-transformation of eigenvectors + | Time : 3.043 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99330720 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01928577 eV (relative to internal zero) + | Occupation number: 1.99976115 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99190790 eV (relative to internal zero) + | Occupation number: 0.84313055 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02737788 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02738483 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.47387244 Ha -13298488.61372010 eV + | XC energy correction : -34227.75196425 Ha -931384.51926986 eV + | XC potential correction : 44477.60907210 Ha 1210297.32210163 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.43838610 Ha 26080.43544383 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015912 Ha -0.00432994 eV + | --------------------------- + | Total energy : -839808.62789305 Ha -22852355.48001529 eV + | Total energy, T -> 0 : -839808.62805218 Ha -22852355.48434522 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62821130 Ha -22852355.48867517 eV + + Derived energy quantities: + | Kinetic energy : 852308.96405485 Ha 23192506.93369309 eV + | Electrostatic energy : -1657889.83998365 Ha -45113477.89443851 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293665 Ha -2.25682095 eV + | Sum of eigenvalues per atom : -26229.76057933 eV + | Total energy (T->0) per atom : -45073.67945630 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946484 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.776958 s + Time summed over all CPUs for getting density from density matrix: real work 18069.543 s, elapsed 19302.638 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5083E-02 + | Change of sum of eigenvalues : 0.9024E+01 eV + | Change of total energy : 0.3708E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.085 s 118.051 s + | Charge density update : 42.373 s 42.376 s + | Density mixing & preconditioning : 7.827 s 7.784 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.790 s 8.790 s + | Integration : 24.880 s 24.882 s + | Solution of K.-S. eqns. : 34.073 s 34.078 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240613, Time : 222328.283 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999573927 + | Charge integration error : -0.0000426073 + | Normalization factor for density and gradient : 1.0000000029 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.341701E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149264E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.341997E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00102433 eV/Angstrom + | Dipole correction potential jump : -0.10959593 eV + Time summed over all CPUs for potential: real work 4159.434 s, elapsed 4439.213 s + | RMS charge density error from multipole expansion : 0.425540E-01 + | Average real-space part of the electrostatic potential : -0.24857620 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11761.009 s, elapsed 12673.071 s + | Time get_set_full_local_matrix_scalapack: 1.961120 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.831 s + Finished solving standard eigenproblem + | Time : 21.456 s + Finished back-transformation of eigenvectors + | Time : 3.055 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99311358 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01867802 eV (relative to internal zero) + | Occupation number: 1.99970007 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99148938 eV (relative to internal zero) + | Occupation number: 0.81832769 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02718864 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.25497132 Ha -13298482.65711764 eV + | XC energy correction : -34227.75304331 Ha -931384.54863260 eV + | XC potential correction : 44477.61055775 Ha 1210297.36252825 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.21906098 Ha 26074.46730358 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016052 Ha -0.00436797 eV + | --------------------------- + | Total energy : -839808.62791047 Ha -22852355.48048918 eV + | Total energy, T -> 0 : -839808.62807099 Ha -22852355.48485715 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62823151 Ha -22852355.48922512 eV + + Derived energy quantities: + | Kinetic energy : 852309.11988559 Ha 23192511.17406352 eV + | Electrostatic energy : -1657889.99475275 Ha -45113482.10592010 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295761 Ha -2.25739151 eV + | Sum of eigenvalues per atom : -26229.74883061 eV + | Total energy (T->0) per atom : -45073.67945731 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946593 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.775301 s + Time summed over all CPUs for getting density from density matrix: real work 18054.775 s, elapsed 19263.516 s + Integration grid: deviation in total charge ( - N_e) = 2.946763E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3052E-02 + | Change of sum of eigenvalues : 0.5957E+01 eV + | Change of total energy : -0.4739E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.999 s 117.964 s + | Charge density update : 42.295 s 42.297 s + | Density mixing & preconditioning : 7.829 s 7.783 s + | Hartree multipole update : 0.091 s 0.092 s + | Hartree multipole summation : 8.796 s 8.796 s + | Integration : 24.853 s 24.855 s + | Solution of K.-S. eqns. : 34.085 s 34.089 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240613, Time : 222526.301 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9985812049 + | Charge integration error : -0.0014187951 + | Normalization factor for density and gradient : 1.0000000968 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.426067E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149337E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.426617E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00117530 eV/Angstrom + | Dipole correction potential jump : -0.12574831 eV + Time summed over all CPUs for potential: real work 4159.995 s, elapsed 4436.827 s + | RMS charge density error from multipole expansion : 0.425554E-01 + | Average real-space part of the electrostatic potential : -0.24858833 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11754.729 s, elapsed 12678.336 s + | Time get_set_full_local_matrix_scalapack: 1.954795 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.839 s + Finished solving standard eigenproblem + | Time : 21.500 s + Finished back-transformation of eigenvectors + | Time : 3.045 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99065267 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01769313 eV (relative to internal zero) + | Occupation number: 1.99986875 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98968501 eV (relative to internal zero) + | Occupation number: 0.89115115 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02800812 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.22055532 Ha -13298454.50922623 eV + | XC energy correction : -34227.75775721 Ha -931384.67690419 eV + | XC potential correction : 44477.61674769 Ha 1210297.53096490 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.18309693 Ha 26046.27728743 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015556 Ha -0.00423308 eV + | --------------------------- + | Total energy : -839808.62798249 Ha -22852355.48244886 eV + | Total energy, T -> 0 : -839808.62813805 Ha -22852355.48668195 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62829361 Ha -22852355.49091502 eV + + Derived energy quantities: + | Kinetic energy : 852309.46634268 Ha 23192520.60164051 eV + | Electrostatic energy : -1657890.33656796 Ha -45113491.40718518 eV + | Energy correction for multipole + | error in Hartree potential : -0.08301053 Ha -2.25883138 eV + | Sum of eigenvalues per atom : -26229.69331208 eV + | Total energy (T->0) per atom : -45073.67946091 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946926 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.811607 s + Time summed over all CPUs for getting density from density matrix: real work 18055.095 s, elapsed 19284.220 s + Integration grid: deviation in total charge ( - N_e) = 3.110472E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5884E-02 + | Change of sum of eigenvalues : 0.2815E+02 eV + | Change of total energy : -0.1960E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.043 s 118.004 s + | Charge density update : 42.348 s 42.351 s + | Density mixing & preconditioning : 7.811 s 7.761 s + | Hartree multipole update : 0.094 s 0.093 s + | Hartree multipole summation : 8.773 s 8.774 s + | Integration : 24.864 s 24.865 s + | Solution of K.-S. eqns. : 34.103 s 34.108 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240613, Time : 222724.356 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005085067 + | Charge integration error : 0.0005085067 + | Normalization factor for density and gradient : 0.9999999653 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.273780E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149340E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.274013E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00109749 eV/Angstrom + | Dipole correction potential jump : -0.11742323 eV + Time summed over all CPUs for potential: real work 4159.519 s, elapsed 4441.363 s + | RMS charge density error from multipole expansion : 0.425552E-01 + | Average real-space part of the electrostatic potential : -0.24858948 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11755.802 s, elapsed 12690.188 s + | Time get_set_full_local_matrix_scalapack: 1.940145 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.842 s + Finished solving standard eigenproblem + | Time : 21.345 s + Finished back-transformation of eigenvectors + | Time : 3.050 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99156234 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01779647 eV (relative to internal zero) + | Occupation number: 1.99979279 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99032913 eV (relative to internal zero) + | Occupation number: 0.86154903 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02746734 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.63646249 Ha -13298465.82663614 eV + | XC energy correction : -34227.75392127 Ha -931384.57252307 eV + | XC potential correction : 44477.61180520 Ha 1210297.39647302 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.60019459 Ha 26057.62709221 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015777 Ha -0.00429319 eV + | --------------------------- + | Total energy : -839808.62789855 Ha -22852355.48016476 eV + | Total energy, T -> 0 : -839808.62805632 Ha -22852355.48445795 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62821409 Ha -22852355.48875113 eV + + Derived energy quantities: + | Kinetic energy : 852309.40642080 Ha 23192518.97108325 eV + | Electrostatic energy : -1657890.28039808 Ha -45113489.87872495 eV + | Energy correction for multipole + | error in Hartree potential : -0.08300014 Ha -2.25854868 eV + | Sum of eigenvalues per atom : -26229.71563439 eV + | Total energy (T->0) per atom : -45073.67945652 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946499 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.354 s + | Time get_set_full_local_matrix_scalapack: 1.769946 s + Time summed over all CPUs for getting density from density matrix: real work 18050.892 s, elapsed 19278.469 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1107E-01 + | Change of sum of eigenvalues : -0.1132E+02 eV + | Change of total energy : 0.2284E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.934 s 117.897 s + | Charge density update : 42.349 s 42.351 s + | Density mixing & preconditioning : 7.831 s 7.784 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.790 s 8.791 s + | Integration : 24.887 s 24.889 s + | Solution of K.-S. eqns. : 33.935 s 33.941 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240613, Time : 222922.298 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001645428 + | Charge integration error : 0.0001645428 + | Normalization factor for density and gradient : 0.9999999888 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.189171E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149337E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.189018E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00106826 eV/Angstrom + | Dipole correction potential jump : -0.11429603 eV + Time summed over all CPUs for potential: real work 4160.872 s, elapsed 4436.077 s + | RMS charge density error from multipole expansion : 0.425551E-01 + | Average real-space part of the electrostatic potential : -0.24858929 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11755.066 s, elapsed 12678.060 s + | Time get_set_full_local_matrix_scalapack: 1.908748 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.848 s + Finished solving standard eigenproblem + | Time : 21.391 s + Finished back-transformation of eigenvectors + | Time : 3.061 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99182625 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01782329 eV (relative to internal zero) + | Occupation number: 1.99976358 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99048688 eV (relative to internal zero) + | Occupation number: 0.84976789 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02733640 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.74132014 Ha -13298468.67995799 eV + | XC energy correction : -34227.75297000 Ha -931384.54663781 eV + | XC potential correction : 44477.61057980 Ha 1210297.36312830 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.70533497 Ha 26060.48810746 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015857 Ha -0.00431486 eV + | --------------------------- + | Total energy : -839808.62788995 Ha -22852355.47993082 eV + | Total energy, T -> 0 : -839808.62804852 Ha -22852355.48424568 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820709 Ha -22852355.48856055 eV + + Derived energy quantities: + | Kinetic energy : 852309.38190558 Ha 23192518.30398999 eV + | Electrostatic energy : -1657890.25682552 Ha -45113489.23728299 eV + | Energy correction for multipole + | error in Hartree potential : -0.08299715 Ha -2.25846727 eV + | Sum of eigenvalues per atom : -26229.72126224 eV + | Total energy (T->0) per atom : -45073.67945611 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946462 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.845841 s + Time summed over all CPUs for getting density from density matrix: real work 18046.011 s, elapsed 19261.823 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3347E-02 + | Change of sum of eigenvalues : -0.2853E+01 eV + | Change of total energy : 0.2339E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.927 s 117.896 s + | Charge density update : 42.353 s 42.356 s + | Density mixing & preconditioning : 7.831 s 7.789 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.773 s 8.773 s + | Integration : 24.863 s 24.865 s + | Solution of K.-S. eqns. : 33.966 s 33.972 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240613, Time : 223120.238 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999135541 + | Charge integration error : -0.0000864459 + | Normalization factor for density and gradient : 1.0000000059 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.944479E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149342E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.942807E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00107788 eV/Angstrom + | Dipole correction potential jump : -0.11532514 eV + Time summed over all CPUs for potential: real work 4159.409 s, elapsed 4442.034 s + | RMS charge density error from multipole expansion : 0.425551E-01 + | Average real-space part of the electrostatic potential : -0.24858937 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11755.795 s, elapsed 12674.034 s + | Time get_set_full_local_matrix_scalapack: 1.933447 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.839 s + Finished solving standard eigenproblem + | Time : 21.461 s + Finished back-transformation of eigenvectors + | Time : 3.059 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99168908 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01779253 eV (relative to internal zero) + | Occupation number: 1.99977714 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99039919 eV (relative to internal zero) + | Occupation number: 0.85525456 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739334 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02739372 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.69580390 Ha -13298467.44139807 eV + | XC energy correction : -34227.75342534 Ha -931384.55902824 eV + | XC potential correction : 44477.61118514 Ha 1210297.37960032 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.65966579 Ha 26059.24538584 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015821 Ha -0.00430515 eV + | --------------------------- + | Total energy : -839808.62789289 Ha -22852355.48001092 eV + | Total energy, T -> 0 : -839808.62805110 Ha -22852355.48431607 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820932 Ha -22852355.48862122 eV + + Derived energy quantities: + | Kinetic energy : 852309.40550092 Ha 23192518.94605206 eV + | Electrostatic energy : -1657890.27996847 Ha -45113489.86703474 eV + | Energy correction for multipole + | error in Hartree potential : -0.08299936 Ha -2.25852757 eV + | Sum of eigenvalues per atom : -26229.71881933 eV + | Total energy (T->0) per atom : -45073.67945624 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946474 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.931750 s + Time summed over all CPUs for getting density from density matrix: real work 18051.814 s, elapsed 19238.952 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1220E-02 + | Change of sum of eigenvalues : 0.1239E+01 eV + | Change of total energy : -0.8010E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.043 s 118.011 s + | Charge density update : 42.373 s 42.375 s + | Density mixing & preconditioning : 7.827 s 7.787 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.786 s 8.786 s + | Integration : 24.855 s 24.856 s + | Solution of K.-S. eqns. : 34.057 s 34.065 s + | Total energy evaluation : 0.004 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240613, Time : 223318.297 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001310937 + | Charge integration error : 0.0001310937 + | Normalization factor for density and gradient : 0.9999999911 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.752937E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149353E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.751768E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00106005 eV/Angstrom + | Dipole correction potential jump : -0.11341727 eV + Time summed over all CPUs for potential: real work 4159.480 s, elapsed 4441.876 s + | RMS charge density error from multipole expansion : 0.425548E-01 + | Average real-space part of the electrostatic potential : -0.24858885 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11754.049 s, elapsed 12690.025 s + | Time get_set_full_local_matrix_scalapack: 1.960301 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.829 s + Finished solving standard eigenproblem + | Time : 21.388 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99182148 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01781537 eV (relative to internal zero) + | Occupation number: 1.99976316 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99046190 eV (relative to internal zero) + | Occupation number: 0.84752701 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02735347 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02735494 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.73690830 Ha -13298468.55990560 eV + | XC energy correction : -34227.75347994 Ha -931384.56051384 eV + | XC potential correction : 44477.61126743 Ha 1210297.38183967 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.70074637 Ha 26060.36324544 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015873 Ha -0.00431932 eV + | --------------------------- + | Total energy : -839808.62788900 Ha -22852355.47990509 eV + | Total energy, T -> 0 : -839808.62804774 Ha -22852355.48422442 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820647 Ha -22852355.48854375 eV + + Derived energy quantities: + | Kinetic energy : 852309.42104196 Ha 23192519.36894515 eV + | Electrostatic energy : -1657890.29545102 Ha -45113490.28833640 eV + | Energy correction for multipole + | error in Hartree potential : -0.08299782 Ha -2.25848553 eV + | Sum of eigenvalues per atom : -26229.72102545 eV + | Total energy (T->0) per atom : -45073.67945606 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946458 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.351 s + | Time get_set_full_local_matrix_scalapack: 1.809756 s + Time summed over all CPUs for getting density from density matrix: real work 18057.305 s, elapsed 19309.114 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2232E-02 + | Change of sum of eigenvalues : -0.1119E+01 eV + | Change of total energy : 0.1058E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.139 s 118.108 s + | Charge density update : 42.447 s 42.449 s + | Density mixing & preconditioning : 7.834 s 7.790 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.784 s 8.785 s + | Integration : 24.887 s 24.888 s + | Solution of K.-S. eqns. : 34.033 s 34.042 s + | Total energy evaluation : 0.017 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240613, Time : 223516.456 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004338572 + | Charge integration error : 0.0004338572 + | Normalization factor for density and gradient : 0.9999999704 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.141005E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149407E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.141321E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105731 eV/Angstrom + | Dipole correction potential jump : -0.11312458 eV + Time summed over all CPUs for potential: real work 4159.094 s, elapsed 4439.189 s + | RMS charge density error from multipole expansion : 0.425541E-01 + | Average real-space part of the electrostatic potential : -0.24858819 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11755.669 s, elapsed 12674.066 s + | Time get_set_full_local_matrix_scalapack: 1.946249 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.844 s + Finished solving standard eigenproblem + | Time : 21.320 s + Finished back-transformation of eigenvectors + | Time : 3.057 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99199887 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01794119 eV (relative to internal zero) + | Occupation number: 1.99975631 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99064215 eV (relative to internal zero) + | Occupation number: 0.84784406 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02729904 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730193 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.83039384 Ha -13298471.10377660 eV + | XC energy correction : -34227.75521665 Ha -931384.60777218 eV + | XC potential correction : 44477.61352000 Ha 1210297.44313513 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.79371677 Ha 26062.89309870 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015873 Ha -0.00431915 eV + | --------------------------- + | Total energy : -839808.62788829 Ha -22852355.47988572 eV + | Total energy, T -> 0 : -839808.62804702 Ha -22852355.48420487 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820574 Ha -22852355.48852402 eV + + Derived energy quantities: + | Kinetic energy : 852309.53130779 Ha 23192522.36943102 eV + | Electrostatic energy : -1657890.40397943 Ha -45113493.24154456 eV + | Energy correction for multipole + | error in Hartree potential : -0.08299624 Ha -2.25844254 eV + | Sum of eigenvalues per atom : -26229.72604295 eV + | Total energy (T->0) per atom : -45073.67945603 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.843226 s + Time summed over all CPUs for getting density from density matrix: real work 18054.348 s, elapsed 19238.886 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1067E-02 + | Change of sum of eigenvalues : -0.2544E+01 eV + | Change of total energy : 0.1937E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.897 s 117.859 s + | Charge density update : 42.293 s 42.295 s + | Density mixing & preconditioning : 7.844 s 7.797 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.778 s 8.779 s + | Integration : 24.855 s 24.857 s + | Solution of K.-S. eqns. : 33.985 s 33.991 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240613, Time : 223714.361 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003046490 + | Charge integration error : 0.0003046490 + | Normalization factor for density and gradient : 0.9999999792 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.143294E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149437E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.145151E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105440 eV/Angstrom + | Dipole correction potential jump : -0.11281325 eV + Time summed over all CPUs for potential: real work 4159.569 s, elapsed 4439.712 s + | RMS charge density error from multipole expansion : 0.425538E-01 + | Average real-space part of the electrostatic potential : -0.24858786 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11754.906 s, elapsed 12685.252 s + | Time get_set_full_local_matrix_scalapack: 1.940526 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.837 s + Finished solving standard eigenproblem + | Time : 21.401 s + Finished back-transformation of eigenvectors + | Time : 3.055 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99207490 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01802586 eV (relative to internal zero) + | Occupation number: 1.99975747 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99070324 eV (relative to internal zero) + | Occupation number: 0.84618959 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02732262 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02732454 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.85765489 Ha -13298471.84558751 eV + | XC energy correction : -34227.75634251 Ha -931384.63840829 eV + | XC potential correction : 44477.61497422 Ha 1210297.48270657 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.82065013 Ha 26063.62599279 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015885 Ha -0.00432245 eV + | --------------------------- + | Total energy : -839808.62788761 Ha -22852355.47986721 eV + | Total energy, T -> 0 : -839808.62804646 Ha -22852355.48418966 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820531 Ha -22852355.48851211 eV + + Derived energy quantities: + | Kinetic energy : 852309.59215765 Ha 23192524.02524003 eV + | Electrostatic energy : -1657890.46370275 Ha -45113494.86669894 eV + | Energy correction for multipole + | error in Hartree potential : -0.08299381 Ha -2.25837640 eV + | Sum of eigenvalues per atom : -26229.72750609 eV + | Total energy (T->0) per atom : -45073.67945600 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946452 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.778978 s + Time summed over all CPUs for getting density from density matrix: real work 18054.246 s, elapsed 19348.486 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9462E-03 + | Change of sum of eigenvalues : -0.7418E+00 eV + | Change of total energy : 0.1851E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.109 s 118.078 s + | Charge density update : 42.450 s 42.453 s + | Density mixing & preconditioning : 7.841 s 7.800 s + | Hartree multipole update : 0.094 s 0.093 s + | Hartree multipole summation : 8.801 s 8.802 s + | Integration : 24.878 s 24.879 s + | Solution of K.-S. eqns. : 33.994 s 34.000 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240613, Time : 223912.489 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003955720 + | Charge integration error : 0.0003955720 + | Normalization factor for density and gradient : 0.9999999730 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.295693E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149476E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.295704E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105098 eV/Angstrom + | Dipole correction potential jump : -0.11244696 eV + Time summed over all CPUs for potential: real work 4159.489 s, elapsed 4440.213 s + | RMS charge density error from multipole expansion : 0.425536E-01 + | Average real-space part of the electrostatic potential : -0.24858725 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11756.625 s, elapsed 12683.296 s + | Time get_set_full_local_matrix_scalapack: 1.930068 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.876 s + Finished solving standard eigenproblem + | Time : 21.542 s + Finished back-transformation of eigenvectors + | Time : 3.052 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99224720 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01812728 eV (relative to internal zero) + | Occupation number: 1.99974778 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99086597 eV (relative to internal zero) + | Occupation number: 0.84513047 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02726131 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726139 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.93902680 Ha -13298474.05982986 eV + | XC energy correction : -34227.75805868 Ha -931384.68510776 eV + | XC potential correction : 44477.61719945 Ha 1210297.54325802 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.90151369 Ha 26065.82640207 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015895 Ha -0.00432527 eV + | --------------------------- + | Total energy : -839808.62788692 Ha -22852355.47984830 eV + | Total energy, T -> 0 : -839808.62804587 Ha -22852355.48417357 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820482 Ha -22852355.48849883 eV + + Derived energy quantities: + | Kinetic energy : 852309.67115038 Ha 23192526.17474145 eV + | Electrostatic energy : -1657890.54097861 Ha -45113496.96948200 eV + | Energy correction for multipole + | error in Hartree potential : -0.08299015 Ha -2.25827690 eV + | Sum of eigenvalues per atom : -26229.73187343 eV + | Total energy (T->0) per atom : -45073.67945596 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946449 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.752951 s + Time summed over all CPUs for getting density from density matrix: real work 18047.996 s, elapsed 19288.570 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8251E-03 + | Change of sum of eigenvalues : -0.2214E+01 eV + | Change of total energy : 0.1892E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.110 s 118.073 s + | Charge density update : 42.325 s 42.328 s + | Density mixing & preconditioning : 7.835 s 7.788 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.780 s 8.780 s + | Integration : 24.873 s 24.875 s + | Solution of K.-S. eqns. : 34.157 s 34.162 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240613, Time : 224110.613 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000522852 + | Charge integration error : 0.0000522852 + | Normalization factor for density and gradient : 0.9999999964 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.279709E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149488E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.279618E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104512 eV/Angstrom + | Dipole correction potential jump : -0.11182040 eV + Time summed over all CPUs for potential: real work 4159.509 s, elapsed 4441.136 s + | RMS charge density error from multipole expansion : 0.425536E-01 + | Average real-space part of the electrostatic potential : -0.24858669 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11756.059 s, elapsed 12684.974 s + | Time get_set_full_local_matrix_scalapack: 1.975965 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.839 s + Finished solving standard eigenproblem + | Time : 21.369 s + Finished back-transformation of eigenvectors + | Time : 3.046 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99228713 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01817534 eV (relative to internal zero) + | Occupation number: 1.99974891 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99087567 eV (relative to internal zero) + | Occupation number: 0.84178466 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02729968 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730185 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.94132360 Ha -13298474.12232880 eV + | XC energy correction : -34227.75877229 Ha -931384.70452608 eV + | XC potential correction : 44477.61813812 Ha 1210297.56880066 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.90358592 Ha 26065.88279039 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015918 Ha -0.00433146 eV + | --------------------------- + | Total energy : -839808.62788641 Ha -22852355.47983461 eV + | Total energy, T -> 0 : -839808.62804559 Ha -22852355.48416607 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820477 Ha -22852355.48849753 eV + + Derived energy quantities: + | Kinetic energy : 852309.69797418 Ha 23192526.90465424 eV + | Electrostatic energy : -1657890.56708830 Ha -45113497.67996278 eV + | Energy correction for multipole + | error in Hartree potential : -0.08298794 Ha -2.25821668 eV + | Sum of eigenvalues per atom : -26229.73199670 eV + | Total energy (T->0) per atom : -45073.67945595 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946449 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.511 s + | Time get_set_full_local_matrix_scalapack: 1.674935 s + Time summed over all CPUs for getting density from density matrix: real work 18049.788 s, elapsed 19255.675 s + Integration grid: deviation in total charge ( - N_e) = 3.874447E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6947E-03 + | Change of sum of eigenvalues : -0.6250E-01 eV + | Change of total energy : 0.1369E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 117.995 s 117.959 s + | Charge density update : 42.364 s 42.366 s + | Density mixing & preconditioning : 7.838 s 7.791 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.784 s 8.784 s + | Integration : 24.877 s 24.879 s + | Solution of K.-S. eqns. : 33.992 s 33.998 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240613, Time : 224308.619 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999820418 + | Charge integration error : -0.0000179582 + | Normalization factor for density and gradient : 1.0000000012 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.140817E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149490E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.141063E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00106148 eV/Angstrom + | Dipole correction potential jump : -0.11357053 eV + Time summed over all CPUs for potential: real work 4159.865 s, elapsed 4444.364 s + | RMS charge density error from multipole expansion : 0.425541E-01 + | Average real-space part of the electrostatic potential : -0.24858587 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11755.336 s, elapsed 12675.026 s + | Time get_set_full_local_matrix_scalapack: 1.956858 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.851 s + Finished solving standard eigenproblem + | Time : 21.415 s + Finished back-transformation of eigenvectors + | Time : 3.056 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99232158 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01831960 eV (relative to internal zero) + | Occupation number: 1.99976371 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99097878 eV (relative to internal zero) + | Occupation number: 0.84938660 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02734083 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02734144 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.98288350 Ha -13298475.25323128 eV + | XC energy correction : -34227.75975636 Ha -931384.73130384 eV + | XC potential correction : 44477.61942295 Ha 1210297.60376248 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 957.94484329 Ha 26067.00546058 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015871 Ha -0.00431876 eV + | --------------------------- + | Total energy : -839808.62788819 Ha -22852355.47988284 eV + | Total energy, T -> 0 : -839808.62804690 Ha -22852355.48420160 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820561 Ha -22852355.48852036 eV + + Derived energy quantities: + | Kinetic energy : 852309.70633087 Ha 23192527.13205140 eV + | Electrostatic energy : -1657890.57446270 Ha -45113497.88063040 eV + | Energy correction for multipole + | error in Hartree potential : -0.08298136 Ha -2.25803770 eV + | Sum of eigenvalues per atom : -26229.73422728 eV + | Total energy (T->0) per atom : -45073.67945602 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.358 s + | Time get_set_full_local_matrix_scalapack: 1.727698 s + Time summed over all CPUs for getting density from density matrix: real work 18057.465 s, elapsed 19290.923 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7833E-03 + | Change of sum of eigenvalues : -0.1131E+01 eV + | Change of total energy : -0.4823E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.008 s 117.977 s + | Charge density update : 42.328 s 42.330 s + | Density mixing & preconditioning : 7.840 s 7.797 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.791 s 8.791 s + | Integration : 24.858 s 24.858 s + | Solution of K.-S. eqns. : 34.043 s 34.052 s + | Total energy evaluation : 0.005 s 0.011 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240613, Time : 224506.643 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002093506 + | Charge integration error : 0.0002093506 + | Normalization factor for density and gradient : 0.9999999857 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.134449E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149492E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.134307E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105177 eV/Angstrom + | Dipole correction potential jump : -0.11253191 eV + Time summed over all CPUs for potential: real work 4159.417 s, elapsed 4439.125 s + | RMS charge density error from multipole expansion : 0.425544E-01 + | Average real-space part of the electrostatic potential : -0.24858487 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11756.050 s, elapsed 12679.972 s + | Time get_set_full_local_matrix_scalapack: 1.956688 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.839 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99259721 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01851750 eV (relative to internal zero) + | Occupation number: 1.99975332 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99121413 eV (relative to internal zero) + | Occupation number: 0.84492464 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730338 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.11151401 Ha -13298478.75344548 eV + | XC energy correction : -34227.75980934 Ha -931384.73274552 eV + | XC potential correction : 44477.61950313 Ha 1210297.60594438 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.07344806 Ha 26070.50497446 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015902 Ha -0.00432715 eV + | --------------------------- + | Total energy : -839808.62788672 Ha -22852355.47984293 eV + | Total energy, T -> 0 : -839808.62804574 Ha -22852355.48417008 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820476 Ha -22852355.48849723 eV + + Derived energy quantities: + | Kinetic energy : 852309.69476579 Ha 23192526.81734965 eV + | Electrostatic energy : -1657890.56284318 Ha -45113497.56444707 eV + | Energy correction for multipole + | error in Hartree potential : -0.08297080 Ha -2.25775027 eV + | Sum of eigenvalues per atom : -26229.74113106 eV + | Total energy (T->0) per atom : -45073.67945596 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946449 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.844040 s + Time summed over all CPUs for getting density from density matrix: real work 18060.133 s, elapsed 19290.037 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1293E-02 + | Change of sum of eigenvalues : -0.3500E+01 eV + | Change of total energy : 0.3991E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.193 s 118.162 s + | Charge density update : 42.422 s 42.425 s + | Density mixing & preconditioning : 7.851 s 7.808 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.779 s 8.779 s + | Integration : 24.867 s 24.869 s + | Solution of K.-S. eqns. : 34.130 s 34.137 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240613, Time : 224704.858 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000934242 + | Charge integration error : 0.0000934242 + | Normalization factor for density and gradient : 0.9999999936 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.932254E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149488E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.933915E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105139 eV/Angstrom + | Dipole correction potential jump : -0.11249111 eV + Time summed over all CPUs for potential: real work 4160.208 s, elapsed 4440.470 s + | RMS charge density error from multipole expansion : 0.425548E-01 + | Average real-space part of the electrostatic potential : -0.24858496 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.078 s, elapsed 12699.603 s + | Time get_set_full_local_matrix_scalapack: 1.978632 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.849 s + Finished solving standard eigenproblem + | Time : 21.505 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99269676 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01859451 eV (relative to internal zero) + | Occupation number: 1.99975023 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99130912 eV (relative to internal zero) + | Occupation number: 0.84442094 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02728539 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02728809 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.16733305 Ha -13298480.27235908 eV + | XC energy correction : -34227.75938785 Ha -931384.72127615 eV + | XC potential correction : 44477.61895720 Ha 1210297.59108875 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.12939152 Ha 26072.02727343 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015905 Ha -0.00432805 eV + | --------------------------- + | Total energy : -839808.62788675 Ha -22852355.47984383 eV + | Total energy, T -> 0 : -839808.62804580 Ha -22852355.48417187 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820486 Ha -22852355.48849992 eV + + Derived energy quantities: + | Kinetic energy : 852309.67510429 Ha 23192526.28233290 eV + | Electrostatic energy : -1657890.54360320 Ha -45113497.04090058 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296618 Ha -2.25762470 eV + | Sum of eigenvalues per atom : -26229.74412694 eV + | Total energy (T->0) per atom : -45073.67945596 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946450 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.828937 s + Time summed over all CPUs for getting density from density matrix: real work 18069.159 s, elapsed 19273.351 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5404E-03 + | Change of sum of eigenvalues : -0.1519E+01 eV + | Change of total energy : -0.8965E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.397 s 118.366 s + | Charge density update : 42.379 s 42.381 s + | Density mixing & preconditioning : 7.839 s 7.796 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.801 s 8.801 s + | Integration : 24.912 s 24.913 s + | Solution of K.-S. eqns. : 34.308 s 34.316 s + | Total energy evaluation : 0.008 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240613, Time : 224903.278 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000439618 + | Charge integration error : 0.0000439618 + | Normalization factor for density and gradient : 0.9999999970 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.563411E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.149486E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.617403E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00103971 eV/Angstrom + | Dipole correction potential jump : -0.11124080 eV + Time summed over all CPUs for potential: real work 4159.959 s, elapsed 4437.673 s + | RMS charge density error from multipole expansion : 0.425554E-01 + | Average real-space part of the electrostatic potential : -0.24858516 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.474 s, elapsed 12690.155 s + | Time get_set_full_local_matrix_scalapack: 1.943392 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.855 s + Finished solving standard eigenproblem + | Time : 21.464 s + Finished back-transformation of eigenvectors + | Time : 3.058 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99287064 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01869420 eV (relative to internal zero) + | Occupation number: 1.99973980 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99143109 eV (relative to internal zero) + | Occupation number: 0.83867975 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02726310 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726837 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.24451425 Ha -13298482.37256640 eV + | XC energy correction : -34227.75885030 Ha -931384.70664880 eV + | XC potential correction : 44477.61828913 Ha 1210297.57290984 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.20670328 Ha 26074.13103339 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015942 Ha -0.00433816 eV + | --------------------------- + | Total energy : -839808.62788671 Ha -22852355.47984276 eV + | Total energy, T -> 0 : -839808.62804614 Ha -22852355.48418092 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820556 Ha -22852355.48851908 eV + + Derived energy quantities: + | Kinetic energy : 852309.66184090 Ha 23192525.92141772 eV + | Electrostatic energy : -1657890.53087731 Ha -45113496.69461168 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295903 Ha -2.25743000 eV + | Sum of eigenvalues per atom : -26229.74826936 eV + | Total energy (T->0) per atom : -45073.67945598 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946453 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.338 s + | Time get_set_full_local_matrix_scalapack: 1.760235 s + Time summed over all CPUs for getting density from density matrix: real work 18065.821 s, elapsed 19248.283 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4265E-03 + | Change of sum of eigenvalues : -0.2100E+01 eV + | Change of total energy : 0.1068E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.010 s 117.977 s + | Charge density update : 42.261 s 42.264 s + | Density mixing & preconditioning : 7.836 s 7.793 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.791 s 8.792 s + | Integration : 24.889 s 24.891 s + | Solution of K.-S. eqns. : 34.082 s 34.089 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240613, Time : 225101.305 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998038599 + | Charge integration error : -0.0001961401 + | Normalization factor for density and gradient : 1.0000000134 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.942942E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149482E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.945562E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105667 eV/Angstrom + | Dipole correction potential jump : -0.11305528 eV + Time summed over all CPUs for potential: real work 4159.918 s, elapsed 4438.156 s + | RMS charge density error from multipole expansion : 0.425558E-01 + | Average real-space part of the electrostatic potential : -0.24858600 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.621 s, elapsed 12686.196 s + | Time get_set_full_local_matrix_scalapack: 1.951500 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.463 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99261189 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01858093 eV (relative to internal zero) + | Occupation number: 1.99975988 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99124500 eV (relative to internal zero) + | Occupation number: 0.84671827 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02733593 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02734049 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.13284815 Ha -13298479.33397722 eV + | XC energy correction : -34227.75913073 Ha -931384.71427961 eV + | XC potential correction : 44477.61866127 Ha 1210297.58303612 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.09494488 Ha 26071.08993269 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015891 Ha -0.00432413 eV + | --------------------------- + | Total energy : -839808.62788730 Ha -22852355.47985879 eV + | Total energy, T -> 0 : -839808.62804621 Ha -22852355.48418292 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820512 Ha -22852355.48850705 eV + + Derived energy quantities: + | Kinetic energy : 852309.67179128 Ha 23192526.19218124 eV + | Electrostatic energy : -1657890.54054785 Ha -45113496.95776043 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296203 Ha -2.25751172 eV + | Sum of eigenvalues per atom : -26229.74227609 eV + | Total energy (T->0) per atom : -45073.67945598 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946451 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.829411 s + Time summed over all CPUs for getting density from density matrix: real work 18064.945 s, elapsed 19291.514 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1024E-02 + | Change of sum of eigenvalues : 0.3039E+01 eV + | Change of total energy : -0.1604E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.161 s 118.123 s + | Charge density update : 42.382 s 42.384 s + | Density mixing & preconditioning : 7.836 s 7.790 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.775 s 8.776 s + | Integration : 24.879 s 24.881 s + | Solution of K.-S. eqns. : 34.144 s 34.150 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240613, Time : 225259.478 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001163080 + | Charge integration error : 0.0001163080 + | Normalization factor for density and gradient : 0.9999999921 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.305028E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149491E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.305008E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105293 eV/Angstrom + | Dipole correction potential jump : -0.11265572 eV + Time summed over all CPUs for potential: real work 4159.398 s, elapsed 4444.998 s + | RMS charge density error from multipole expansion : 0.425561E-01 + | Average real-space part of the electrostatic potential : -0.24858600 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.368 s, elapsed 12692.211 s + | Time get_set_full_local_matrix_scalapack: 1.971024 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.874 s + Finished solving standard eigenproblem + | Time : 21.616 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99264294 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01857095 eV (relative to internal zero) + | Occupation number: 1.99975437 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99126721 eV (relative to internal zero) + | Occupation number: 0.84573957 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730374 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730809 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.14265109 Ha -13298479.60072868 eV + | XC energy correction : -34227.75945161 Ha -931384.72301122 eV + | XC potential correction : 44477.61909550 Ha 1210297.59485213 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.10463494 Ha 26071.35361263 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015897 Ha -0.00432576 eV + | --------------------------- + | Total energy : -839808.62788683 Ha -22852355.47984592 eV + | Total energy, T -> 0 : -839808.62804580 Ha -22852355.48417168 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820477 Ha -22852355.48849744 eV + + Derived energy quantities: + | Kinetic energy : 852309.69278781 Ha 23192526.76352599 eV + | Electrostatic energy : -1657890.56122303 Ha -45113497.52036069 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295935 Ha -2.25743891 eV + | Sum of eigenvalues per atom : -26229.74280223 eV + | Total energy (T->0) per atom : -45073.67945596 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946449 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 1.788071 s + Time summed over all CPUs for getting density from density matrix: real work 18071.865 s, elapsed 19285.055 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7373E-03 + | Change of sum of eigenvalues : -0.2668E+00 eV + | Change of total energy : 0.1287E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.295 s 118.258 s + | Charge density update : 42.347 s 42.350 s + | Density mixing & preconditioning : 7.833 s 7.787 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.789 s 8.789 s + | Integration : 24.891 s 24.892 s + | Solution of K.-S. eqns. : 34.294 s 34.299 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240613, Time : 225457.783 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000422619 + | Charge integration error : 0.0000422619 + | Normalization factor for density and gradient : 0.9999999971 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.495884E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149496E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.495744E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104780 eV/Angstrom + | Dipole correction potential jump : -0.11210721 eV + Time summed over all CPUs for potential: real work 4159.245 s, elapsed 4440.257 s + | RMS charge density error from multipole expansion : 0.425561E-01 + | Average real-space part of the electrostatic potential : -0.24858576 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11758.120 s, elapsed 12690.633 s + | Time get_set_full_local_matrix_scalapack: 1.950546 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.466 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99269104 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01858296 eV (relative to internal zero) + | Occupation number: 1.99974942 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99129528 eV (relative to internal zero) + | Occupation number: 0.84352307 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02728768 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02729116 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.15890987 Ha -13298480.04315245 eV + | XC energy correction : -34227.75959160 Ha -931384.72682072 eV + | XC potential correction : 44477.61928945 Ha 1210297.60012993 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.12084023 Ha 26071.79458101 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432965 eV + | --------------------------- + | Total energy : -839808.62788635 Ha -22852355.47983301 eV + | Total energy, T -> 0 : -839808.62804547 Ha -22852355.48416266 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820458 Ha -22852355.48849230 eV + + Derived energy quantities: + | Kinetic energy : 852309.70146513 Ha 23192526.99964785 eV + | Electrostatic energy : -1657890.56975988 Ha -45113497.75266013 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295774 Ha -2.25739486 eV + | Sum of eigenvalues per atom : -26229.74367486 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.818467 s + Time summed over all CPUs for getting density from density matrix: real work 18071.519 s, elapsed 19310.917 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4449E-03 + | Change of sum of eigenvalues : -0.4424E+00 eV + | Change of total energy : 0.1291E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.235 s 118.201 s + | Charge density update : 42.447 s 42.449 s + | Density mixing & preconditioning : 7.836 s 7.792 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.781 s 8.781 s + | Integration : 24.888 s 24.889 s + | Solution of K.-S. eqns. : 34.129 s 34.136 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240613, Time : 225656.034 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000065560 + | Charge integration error : 0.0000065560 + | Normalization factor for density and gradient : 0.9999999996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.118100E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149497E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.117802E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104604 eV/Angstrom + | Dipole correction potential jump : -0.11191868 eV + Time summed over all CPUs for potential: real work 4159.912 s, elapsed 4439.631 s + | RMS charge density error from multipole expansion : 0.425562E-01 + | Average real-space part of the electrostatic potential : -0.24858561 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.571 s, elapsed 12695.676 s + | Time get_set_full_local_matrix_scalapack: 1.945815 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.454 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99271243 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01858186 eV (relative to internal zero) + | Occupation number: 1.99974630 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99131091 eV (relative to internal zero) + | Occupation number: 0.84288499 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727095 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727454 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.16726454 Ha -13298480.27049470 eV + | XC energy correction : -34227.75969121 Ha -931384.72953108 eV + | XC potential correction : 44477.61942754 Ha 1210297.60388747 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.12915651 Ha 26072.02087844 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015915 Ha -0.00433072 eV + | --------------------------- + | Total energy : -839808.62788627 Ha -22852355.47983064 eV + | Total energy, T -> 0 : -839808.62804542 Ha -22852355.48416137 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820457 Ha -22852355.48849209 eV + + Derived energy quantities: + | Kinetic energy : 852309.70534400 Ha 23192527.10519727 eV + | Electrostatic energy : -1657890.57353906 Ha -45113497.85549683 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295689 Ha -2.25737186 eV + | Sum of eigenvalues per atom : -26229.74412326 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.813896 s + Time summed over all CPUs for getting density from density matrix: real work 18069.424 s, elapsed 19320.975 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1412E-03 + | Change of sum of eigenvalues : -0.2273E+00 eV + | Change of total energy : 0.2366E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.216 s 118.179 s + | Charge density update : 42.442 s 42.444 s + | Density mixing & preconditioning : 7.835 s 7.789 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.779 s 8.780 s + | Integration : 24.898 s 24.899 s + | Solution of K.-S. eqns. : 34.120 s 34.126 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240613, Time : 225854.262 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999406202 + | Charge integration error : -0.0000593798 + | Normalization factor for density and gradient : 1.0000000041 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.185269E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149495E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.185233E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00105018 eV/Angstrom + | Dipole correction potential jump : -0.11236179 eV + Time summed over all CPUs for potential: real work 4160.343 s, elapsed 4441.212 s + | RMS charge density error from multipole expansion : 0.425563E-01 + | Average real-space part of the electrostatic potential : -0.24858571 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.431 s, elapsed 12688.580 s + | Time get_set_full_local_matrix_scalapack: 1.966669 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.877 s + Finished solving standard eigenproblem + | Time : 21.622 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99264682 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01855644 eV (relative to internal zero) + | Occupation number: 1.99975186 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99126146 eV (relative to internal zero) + | Occupation number: 0.84467328 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02729498 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02729872 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.13769443 Ha -13298479.46585114 eV + | XC energy correction : -34227.75973262 Ha -931384.73065807 eV + | XC potential correction : 44477.61948207 Ha 1210297.60537128 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.09957306 Ha 26071.21587193 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015903 Ha -0.00432755 eV + | --------------------------- + | Total energy : -839808.62788649 Ha -22852355.47983677 eV + | Total energy, T -> 0 : -839808.62804553 Ha -22852355.48416431 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820456 Ha -22852355.48849186 eV + + Derived energy quantities: + | Kinetic energy : 852309.70554786 Ha 23192527.11074453 eV + | Electrostatic energy : -1657890.57370172 Ha -45113497.85992323 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295774 Ha -2.25739500 eV + | Sum of eigenvalues per atom : -26229.74253620 eV + | Total energy (T->0) per atom : -45073.67945595 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.826315 s + Time summed over all CPUs for getting density from density matrix: real work 18073.100 s, elapsed 19309.253 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2308E-03 + | Change of sum of eigenvalues : 0.8046E+00 eV + | Change of total energy : -0.6123E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.366 s 118.330 s + | Charge density update : 42.427 s 42.430 s + | Density mixing & preconditioning : 7.837 s 7.793 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.783 s 8.783 s + | Integration : 24.884 s 24.885 s + | Solution of K.-S. eqns. : 34.293 s 34.298 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240613, Time : 230052.642 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000280526 + | Charge integration error : 0.0000280526 + | Normalization factor for density and gradient : 0.9999999981 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.208947E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149498E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.208862E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104974 eV/Angstrom + | Dipole correction potential jump : -0.11231449 eV + Time summed over all CPUs for potential: real work 4159.919 s, elapsed 4441.923 s + | RMS charge density error from multipole expansion : 0.425563E-01 + | Average real-space part of the electrostatic potential : -0.24858558 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.573 s, elapsed 12688.174 s + | Time get_set_full_local_matrix_scalapack: 1.976644 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.660 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99268214 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01857176 eV (relative to internal zero) + | Occupation number: 1.99974911 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99129741 eV (relative to internal zero) + | Occupation number: 0.84474357 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727434 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727832 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.15697726 Ha -13298479.99056352 eV + | XC energy correction : -34227.75980336 Ha -931384.73258282 eV + | XC potential correction : 44477.61957822 Ha 1210297.60798766 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.11883050 Ha 26071.73989343 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015903 Ha -0.00432744 eV + | --------------------------- + | Total energy : -839808.62788647 Ha -22852355.47983603 eV + | Total energy, T -> 0 : -839808.62804550 Ha -22852355.48416347 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820453 Ha -22852355.48849090 eV + + Derived energy quantities: + | Kinetic energy : 852309.70992611 Ha 23192527.22988288 eV + | Electrostatic energy : -1657890.57800922 Ha -45113497.97713609 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295652 Ha -2.25736177 eV + | Sum of eigenvalues per atom : -26229.74357113 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.800681 s + Time summed over all CPUs for getting density from density matrix: real work 18073.610 s, elapsed 19286.737 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2170E-03 + | Change of sum of eigenvalues : -0.5247E+00 eV + | Change of total energy : 0.7349E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.357 s 118.321 s + | Charge density update : 42.352 s 42.354 s + | Density mixing & preconditioning : 7.836 s 7.790 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.783 s 8.783 s + | Integration : 24.883 s 24.885 s + | Solution of K.-S. eqns. : 34.362 s 34.368 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240613, Time : 230251.011 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000245627 + | Charge integration error : 0.0000245627 + | Normalization factor for density and gradient : 0.9999999983 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.429420E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149500E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.429325E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104650 eV/Angstrom + | Dipole correction potential jump : -0.11196784 eV + Time summed over all CPUs for potential: real work 4159.849 s, elapsed 4443.872 s + | RMS charge density error from multipole expansion : 0.425564E-01 + | Average real-space part of the electrostatic potential : -0.24858530 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.107 s, elapsed 12693.373 s + | Time get_set_full_local_matrix_scalapack: 1.951588 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.921 s + Finished solving standard eigenproblem + | Time : 21.452 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99273986 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01861362 eV (relative to internal zero) + | Occupation number: 1.99974690 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99134035 eV (relative to internal zero) + | Occupation number: 0.84310726 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727327 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727670 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.18208817 Ha -13298480.67386609 eV + | XC energy correction : -34227.75981393 Ha -931384.73287053 eV + | XC potential correction : 44477.61959677 Ha 1210297.60849238 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.14393367 Ha 26072.42298533 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015914 Ha -0.00433041 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982968 eV + | Total energy, T -> 0 : -839808.62804537 Ha -22852355.48416009 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820451 Ha -22852355.48849050 eV + + Derived energy quantities: + | Kinetic energy : 852309.71172217 Ha 23192527.27875611 eV + | Electrostatic energy : -1657890.57979447 Ha -45113498.02571526 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295457 Ha -2.25730865 eV + | Sum of eigenvalues per atom : -26229.74491887 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.385 s + | Time get_set_full_local_matrix_scalapack: 1.727280 s + Time summed over all CPUs for getting density from density matrix: real work 18071.177 s, elapsed 19274.586 s + Integration grid: deviation in total charge ( - N_e) = 3.856258E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1730E-03 + | Change of sum of eigenvalues : -0.6833E+00 eV + | Change of total energy : 0.6355E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.146 s 118.110 s + | Charge density update : 42.327 s 42.329 s + | Density mixing & preconditioning : 7.840 s 7.796 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.790 s 8.790 s + | Integration : 24.893 s 24.895 s + | Solution of K.-S. eqns. : 34.151 s 34.158 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 77 + + Date : 20240613, Time : 230449.167 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000026053 + | Charge integration error : 0.0000026053 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.123465E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149502E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.123398E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104825 eV/Angstrom + | Dipole correction potential jump : -0.11215538 eV + Time summed over all CPUs for potential: real work 4160.197 s, elapsed 4440.499 s + | RMS charge density error from multipole expansion : 0.425564E-01 + | Average real-space part of the electrostatic potential : -0.24858515 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11759.861 s, elapsed 12680.253 s + | Time get_set_full_local_matrix_scalapack: 1.954034 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.490 s + Finished back-transformation of eigenvectors + | Time : 3.067 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99275915 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01863799 eV (relative to internal zero) + | Occupation number: 1.99974761 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99136709 eV (relative to internal zero) + | Occupation number: 0.84393149 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727090 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727409 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.19607753 Ha -13298481.05453598 eV + | XC energy correction : -34227.75991878 Ha -931384.73572362 eV + | XC potential correction : 44477.61973597 Ha 1210297.61228029 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.15788861 Ha 26072.80271874 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015909 Ha -0.00432914 eV + | --------------------------- + | Total energy : -839808.62788629 Ha -22852355.47983134 eV + | Total energy, T -> 0 : -839808.62804539 Ha -22852355.48416048 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820448 Ha -22852355.48848963 eV + + Derived energy quantities: + | Kinetic energy : 852309.71598176 Ha 23192527.39466548 eV + | Electrostatic energy : -1657890.58394927 Ha -45113498.13877320 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295315 Ha -2.25727015 eV + | Sum of eigenvalues per atom : -26229.74566970 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.785831 s + Time summed over all CPUs for getting density from density matrix: real work 18075.505 s, elapsed 19338.426 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1496E-03 + | Change of sum of eigenvalues : -0.3807E+00 eV + | Change of total energy : -0.1666E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 77 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.251 s 118.222 s + | Charge density update : 42.463 s 42.464 s + | Density mixing & preconditioning : 7.836 s 7.794 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.780 s 8.780 s + | Integration : 24.868 s 24.869 s + | Solution of K.-S. eqns. : 34.167 s 34.173 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 78 + + Date : 20240613, Time : 230647.435 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000181485 + | Charge integration error : 0.0000181485 + | Normalization factor for density and gradient : 0.9999999988 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.204737E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149504E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.204624E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104815 eV/Angstrom + | Dipole correction potential jump : -0.11214474 eV + Time summed over all CPUs for potential: real work 4159.752 s, elapsed 4441.051 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858503 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.801 s, elapsed 12679.472 s + | Time get_set_full_local_matrix_scalapack: 1.958755 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.513 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277371 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864830 eV (relative to internal zero) + | Occupation number: 1.99974702 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99138064 eV (relative to internal zero) + | Occupation number: 0.84382025 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02726766 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727109 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20331412 Ha -13298481.25145368 eV + | XC energy correction : -34227.75996940 Ha -931384.73710112 eV + | XC potential correction : 44477.61980299 Ha 1210297.61410390 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16510884 Ha 26072.99919118 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015910 Ha -0.00432940 eV + | --------------------------- + | Total energy : -839808.62788626 Ha -22852355.47983049 eV + | Total energy, T -> 0 : -839808.62804536 Ha -22852355.48415989 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820447 Ha -22852355.48848929 eV + + Derived energy quantities: + | Kinetic energy : 852309.71834176 Ha 23192527.45888446 eV + | Electrostatic energy : -1657890.58625862 Ha -45113498.20161383 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295233 Ha -2.25724771 eV + | Sum of eigenvalues per atom : -26229.74605809 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.835435 s + Time summed over all CPUs for getting density from density matrix: real work 18070.370 s, elapsed 19288.364 s + Integration grid: deviation in total charge ( - N_e) = 3.965397E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6354E-04 + | Change of sum of eigenvalues : -0.1969E+00 eV + | Change of total energy : 0.8490E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 78 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.251 s 118.218 s + | Charge density update : 42.401 s 42.404 s + | Density mixing & preconditioning : 7.848 s 7.806 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.784 s 8.785 s + | Integration : 24.866 s 24.867 s + | Solution of K.-S. eqns. : 34.210 s 34.214 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 79 + + Date : 20240613, Time : 230845.702 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000087329 + | Charge integration error : 0.0000087329 + | Normalization factor for density and gradient : 0.9999999994 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.271346E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149505E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.271683E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104822 eV/Angstrom + | Dipole correction potential jump : -0.11215126 eV + Time summed over all CPUs for potential: real work 4160.168 s, elapsed 4440.216 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858495 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11761.140 s, elapsed 12701.691 s + | Time get_set_full_local_matrix_scalapack: 1.943955 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 21.551 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277740 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865067 eV (relative to internal zero) + | Occupation number: 1.99974683 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99138358 eV (relative to internal zero) + | Occupation number: 0.84373657 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02726709 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727074 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20459297 Ha -13298481.28625303 eV + | XC energy correction : -34227.76000335 Ha -931384.73802495 eV + | XC potential correction : 44477.61984814 Ha 1210297.61533243 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16637652 Ha 26073.03368648 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432956 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982985 eV + | Total energy, T -> 0 : -839808.62804535 Ha -22852355.48415942 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820446 Ha -22852355.48848898 eV + + Derived energy quantities: + | Kinetic energy : 852309.72059244 Ha 23192527.52012834 eV + | Electrostatic energy : -1657890.58847532 Ha -45113498.26193324 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295183 Ha -2.25723414 eV + | Sum of eigenvalues per atom : -26229.74612673 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.815944 s + Time summed over all CPUs for getting density from density matrix: real work 18073.500 s, elapsed 19326.087 s + Integration grid: deviation in total charge ( - N_e) = 3.965397E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5289E-04 + | Change of sum of eigenvalues : -0.3480E-01 eV + | Change of total energy : 0.6399E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 79 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.412 s 118.376 s + | Charge density update : 42.447 s 42.450 s + | Density mixing & preconditioning : 7.838 s 7.792 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.779 s 8.780 s + | Integration : 24.910 s 24.911 s + | Solution of K.-S. eqns. : 34.292 s 34.299 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 80 + + Date : 20240613, Time : 231044.126 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999879465 + | Charge integration error : -0.0000120535 + | Normalization factor for density and gradient : 1.0000000008 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.196428E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.196455E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104854 eV/Angstrom + | Dipole correction potential jump : -0.11218606 eV + Time summed over all CPUs for potential: real work 4159.679 s, elapsed 4439.867 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11760.877 s, elapsed 12692.207 s + | Time get_set_full_local_matrix_scalapack: 1.957074 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.477 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277069 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864898 eV (relative to internal zero) + | Occupation number: 1.99974753 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137669 eV (relative to internal zero) + | Occupation number: 0.84371669 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727229 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727592 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20062819 Ha -13298481.17836586 eV + | XC energy correction : -34227.75999573 Ha -931384.73781764 eV + | XC potential correction : 44477.61983921 Ha 1210297.61508961 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16241306 Ha 26072.92583509 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432958 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982958 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415916 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848874 eV + + Derived energy quantities: + | Kinetic energy : 852309.72177229 Ha 23192527.55223387 eV + | Electrostatic energy : -1657890.58966279 Ha -45113498.29424582 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295166 Ha -2.25722948 eV + | Sum of eigenvalues per atom : -26229.74591394 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.392 s + | Time get_set_full_local_matrix_scalapack: 1.723869 s + Time summed over all CPUs for getting density from density matrix: real work 18076.011 s, elapsed 19298.609 s + Integration grid: deviation in total charge ( - N_e) = 3.856258E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4353E-04 + | Change of sum of eigenvalues : 0.1079E+00 eV + | Change of total energy : 0.2756E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 80 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.264 s 118.229 s + | Charge density update : 42.379 s 42.381 s + | Density mixing & preconditioning : 7.841 s 7.797 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.787 s 8.787 s + | Integration : 24.891 s 24.892 s + | Solution of K.-S. eqns. : 34.223 s 34.230 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 81 + + Date : 20240613, Time : 231242.402 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999959080 + | Charge integration error : -0.0000040920 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.394378E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.394396E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104846 eV/Angstrom + | Dipole correction potential jump : -0.11217742 eV + Time summed over all CPUs for potential: real work 4159.580 s, elapsed 4443.978 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858491 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.203 s, elapsed 12695.163 s + | Time get_set_full_local_matrix_scalapack: 1.966577 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.475 s + Finished back-transformation of eigenvectors + | Time : 3.067 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277482 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865173 eV (relative to internal zero) + | Occupation number: 1.99974734 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99138021 eV (relative to internal zero) + | Occupation number: 0.84364993 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727151 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727505 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20286102 Ha -13298481.23912433 eV + | XC energy correction : -34227.75997258 Ha -931384.73718747 eV + | XC potential correction : 44477.61980950 Ha 1210297.61428123 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16465244 Ha 26072.98677189 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432969 eV + | --------------------------- + | Total energy : -839808.62788622 Ha -22852355.47982945 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415914 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848883 eV + + Derived energy quantities: + | Kinetic energy : 852309.72166931 Ha 23192527.54943162 eV + | Electrostatic energy : -1657890.58958296 Ha -45113498.29207361 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295151 Ha -2.25722553 eV + | Sum of eigenvalues per atom : -26229.74603378 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.359 s + | Time get_set_full_local_matrix_scalapack: 1.746540 s + Time summed over all CPUs for getting density from density matrix: real work 18082.271 s, elapsed 19301.632 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2602E-04 + | Change of sum of eigenvalues : -0.6076E-01 eV + | Change of total energy : 0.1299E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 81 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.221 s 118.190 s + | Charge density update : 42.374 s 42.377 s + | Density mixing & preconditioning : 7.838 s 7.795 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.787 s 8.787 s + | Integration : 24.897 s 24.898 s + | Solution of K.-S. eqns. : 34.186 s 34.192 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 82 + + Date : 20240613, Time : 231440.645 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999984941 + | Charge integration error : -0.0000015059 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.783696E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.783610E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104868 eV/Angstrom + | Dipole correction potential jump : -0.11220142 eV + Time summed over all CPUs for potential: real work 4160.328 s, elapsed 4433.947 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858491 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.677 s, elapsed 12690.641 s + | Time get_set_full_local_matrix_scalapack: 1.968781 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.598 s + Finished back-transformation of eigenvectors + | Time : 3.064 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277350 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865062 eV (relative to internal zero) + | Occupation number: 1.99974737 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137973 eV (relative to internal zero) + | Occupation number: 0.84374138 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727090 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727448 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20259069 Ha -13298481.23176804 eV + | XC energy correction : -34227.75996287 Ha -931384.73692337 eV + | XC potential correction : 44477.61979715 Ha 1210297.61394497 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16438475 Ha 26072.97948758 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432952 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982964 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415916 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820444 Ha -22852355.48848868 eV + + Derived energy quantities: + | Kinetic energy : 852309.72172785 Ha 23192527.55102441 eV + | Electrostatic energy : -1657890.58965121 Ha -45113498.29393069 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295141 Ha -2.25722276 eV + | Sum of eigenvalues per atom : -26229.74601927 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.844841 s + Time summed over all CPUs for getting density from density matrix: real work 18077.604 s, elapsed 19284.164 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2049E-04 + | Change of sum of eigenvalues : 0.7356E-02 eV + | Change of total energy : -0.1932E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 82 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.331 s 118.292 s + | Charge density update : 42.396 s 42.399 s + | Density mixing & preconditioning : 7.837 s 7.788 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.787 s 8.787 s + | Integration : 24.888 s 24.890 s + | Solution of K.-S. eqns. : 34.280 s 34.285 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 83 + + Date : 20240613, Time : 231638.989 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999981867 + | Charge integration error : -0.0000018133 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.247382E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.247553E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104867 eV/Angstrom + | Dipole correction potential jump : -0.11219943 eV + Time summed over all CPUs for potential: real work 4159.097 s, elapsed 4438.879 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858491 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.351 s, elapsed 12676.665 s + | Time get_set_full_local_matrix_scalapack: 1.975673 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.519 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277223 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864940 eV (relative to internal zero) + | Occupation number: 1.99974738 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137819 eV (relative to internal zero) + | Occupation number: 0.84371301 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727120 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727475 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20180606 Ha -13298481.21041743 eV + | XC energy correction : -34227.75995351 Ha -931384.73666853 eV + | XC potential correction : 44477.61978538 Ha 1210297.61362485 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16360252 Ha 26072.95820220 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432956 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982968 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415924 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848880 eV + + Derived energy quantities: + | Kinetic energy : 852309.72180304 Ha 23192527.55307046 eV + | Electrostatic energy : -1657890.58973576 Ha -45113498.29623161 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295135 Ha -2.25722097 eV + | Sum of eigenvalues per atom : -26229.74597715 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.790003 s + Time summed over all CPUs for getting density from density matrix: real work 18081.771 s, elapsed 19258.303 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1647E-04 + | Change of sum of eigenvalues : 0.2135E-01 eV + | Change of total energy : -0.4118E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 83 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.180 s 118.140 s + | Charge density update : 42.289 s 42.291 s + | Density mixing & preconditioning : 7.847 s 7.798 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.777 s 8.778 s + | Integration : 24.860 s 24.862 s + | Solution of K.-S. eqns. : 34.249 s 34.258 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 84 + + Date : 20240613, Time : 231837.177 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999985044 + | Charge integration error : -0.0000014956 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.242023E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.241749E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104875 eV/Angstrom + | Dipole correction potential jump : -0.11220880 eV + Time summed over all CPUs for potential: real work 4159.545 s, elapsed 4440.562 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.445 s, elapsed 12688.413 s + | Time get_set_full_local_matrix_scalapack: 1.942998 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.924 s + Finished solving standard eigenproblem + | Time : 21.445 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277021 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864820 eV (relative to internal zero) + | Occupation number: 1.99974749 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137635 eV (relative to internal zero) + | Occupation number: 0.84373299 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727185 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727540 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20080984 Ha -13298481.18330879 eV + | XC energy correction : -34227.75994673 Ha -931384.73648406 eV + | XC potential correction : 44477.61977678 Ha 1210297.61339078 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16260812 Ha 26072.93114311 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432951 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982974 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415926 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848877 eV + + Derived energy quantities: + | Kinetic energy : 852309.72182332 Ha 23192527.55362237 eV + | Electrostatic energy : -1657890.58976283 Ha -45113498.29696806 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295133 Ha -2.25722040 eV + | Sum of eigenvalues per atom : -26229.74592369 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.793343 s + Time summed over all CPUs for getting density from density matrix: real work 18092.551 s, elapsed 19347.503 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1238E-04 + | Change of sum of eigenvalues : 0.2711E-01 eV + | Change of total energy : -0.6336E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 84 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.279 s 118.246 s + | Charge density update : 42.467 s 42.470 s + | Density mixing & preconditioning : 7.836 s 7.792 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.780 s 8.781 s + | Integration : 24.884 s 24.885 s + | Solution of K.-S. eqns. : 34.172 s 34.178 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 85 + + Date : 20240613, Time : 232035.474 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000010100 + | Charge integration error : 0.0000010100 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.476773E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.477124E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104873 eV/Angstrom + | Dipole correction potential jump : -0.11220619 eV + Time summed over all CPUs for potential: real work 4159.512 s, elapsed 4439.771 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.139 s, elapsed 12690.400 s + | Time get_set_full_local_matrix_scalapack: 1.971750 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.897 s + Finished solving standard eigenproblem + | Time : 21.501 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277067 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864841 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137667 eV (relative to internal zero) + | Occupation number: 0.84371720 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727173 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727531 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20098737 Ha -13298481.18813969 eV + | XC energy correction : -34227.75994494 Ha -931384.73643550 eV + | XC potential correction : 44477.61977451 Ha 1210297.61332894 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16278614 Ha 26072.93598721 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432954 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982981 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415935 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848889 eV + + Derived energy quantities: + | Kinetic energy : 852309.72181604 Ha 23192527.55342435 eV + | Electrostatic energy : -1657890.58975734 Ha -45113498.29681867 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295131 Ha -2.25721993 eV + | Sum of eigenvalues per atom : -26229.74593321 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.842282 s + Time summed over all CPUs for getting density from density matrix: real work 18089.543 s, elapsed 19334.143 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1060E-04 + | Change of sum of eigenvalues : -0.4831E-02 eV + | Change of total energy : -0.6969E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 85 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.354 s 118.319 s + | Charge density update : 42.489 s 42.491 s + | Density mixing & preconditioning : 7.834 s 7.786 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.802 s 8.803 s + | Integration : 24.888 s 24.889 s + | Solution of K.-S. eqns. : 34.202 s 34.207 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 86 + + Date : 20240613, Time : 232233.840 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000020588 + | Charge integration error : 0.0000020588 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.111459E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.111176E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104883 eV/Angstrom + | Dipole correction potential jump : -0.11221725 eV + Time summed over all CPUs for potential: real work 4159.674 s, elapsed 4437.564 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.586 s, elapsed 12695.657 s + | Time get_set_full_local_matrix_scalapack: 1.944780 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.626 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277130 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864874 eV (relative to internal zero) + | Occupation number: 1.99974741 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137783 eV (relative to internal zero) + | Occupation number: 0.84377462 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727092 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727455 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20153031 Ha -13298481.20291378 eV + | XC energy correction : -34227.75994396 Ha -931384.73640877 eV + | XC potential correction : 44477.61977333 Ha 1210297.61329695 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16332927 Ha 26072.95076644 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015910 Ha -0.00432943 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982993 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415936 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848879 eV + + Derived energy quantities: + | Kinetic energy : 852309.72168829 Ha 23192527.54994817 eV + | Electrostatic energy : -1657890.58963058 Ha -45113498.29336934 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295129 Ha -2.25721949 eV + | Sum of eigenvalues per atom : -26229.74596235 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 1.811461 s + Time summed over all CPUs for getting density from density matrix: real work 18089.386 s, elapsed 19314.079 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9311E-05 + | Change of sum of eigenvalues : -0.1477E-01 eV + | Change of total energy : -0.1140E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 86 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.384 s 118.350 s + | Charge density update : 42.418 s 42.420 s + | Density mixing & preconditioning : 7.835 s 7.792 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.776 s 8.776 s + | Integration : 24.898 s 24.899 s + | Solution of K.-S. eqns. : 34.310 s 34.314 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 87 + + Date : 20240613, Time : 232432.239 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999992150 + | Charge integration error : -0.0000007850 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.907915E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.909268E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104875 eV/Angstrom + | Dipole correction potential jump : -0.11220868 eV + Time summed over all CPUs for potential: real work 4159.308 s, elapsed 4437.226 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.831 s, elapsed 12696.572 s + | Time get_set_full_local_matrix_scalapack: 1.947323 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.467 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277120 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864908 eV (relative to internal zero) + | Occupation number: 1.99974747 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137720 eV (relative to internal zero) + | Occupation number: 0.84371665 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727187 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727548 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20118826 Ha -13298481.19360598 eV + | XC energy correction : -34227.75994075 Ha -931384.73632158 eV + | XC potential correction : 44477.61976952 Ha 1210297.61319323 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16298783 Ha 26072.94147543 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432952 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982968 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415920 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848872 eV + + Derived energy quantities: + | Kinetic energy : 852309.72172388 Ha 23192527.55091662 eV + | Electrostatic energy : -1657890.58966936 Ha -45113498.29442472 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295125 Ha -2.25721832 eV + | Sum of eigenvalues per atom : -26229.74594400 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.890099 s + Time summed over all CPUs for getting density from density matrix: real work 18084.258 s, elapsed 19299.708 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9190E-05 + | Change of sum of eigenvalues : 0.9308E-02 eV + | Change of total energy : 0.2534E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 87 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.240 s 118.205 s + | Charge density update : 42.422 s 42.424 s + | Density mixing & preconditioning : 7.841 s 7.796 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.775 s 8.775 s + | Integration : 24.899 s 24.900 s + | Solution of K.-S. eqns. : 34.162 s 34.166 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 88 + + Date : 20240613, Time : 232630.499 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004197 + | Charge integration error : 0.0000004197 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.347320E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.347466E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104877 eV/Angstrom + | Dipole correction potential jump : -0.11221026 eV + Time summed over all CPUs for potential: real work 4160.012 s, elapsed 4440.650 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.012 s, elapsed 12694.059 s + | Time get_set_full_local_matrix_scalapack: 1.898282 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 21.488 s + Finished back-transformation of eigenvectors + | Time : 3.065 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277270 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864960 eV (relative to internal zero) + | Occupation number: 1.99974734 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137902 eV (relative to internal zero) + | Occupation number: 0.84375246 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727058 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727418 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20219766 Ha -13298481.22107331 eV + | XC energy correction : -34227.75994100 Ha -931384.73632821 eV + | XC potential correction : 44477.61976998 Ha 1210297.61320576 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16399701 Ha 26072.96893658 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015910 Ha -0.00432946 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982995 eV + | Total energy, T -> 0 : -839808.62804535 Ha -22852355.48415941 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848887 eV + + Derived energy quantities: + | Kinetic energy : 852309.72154490 Ha 23192527.54604615 eV + | Electrostatic energy : -1657890.58949014 Ha -45113498.28954790 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295126 Ha -2.25721854 eV + | Sum of eigenvalues per atom : -26229.74599817 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.273 s + | Time get_set_full_local_matrix_scalapack: 1.879478 s + Time summed over all CPUs for getting density from density matrix: real work 18085.584 s, elapsed 19353.250 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7888E-05 + | Change of sum of eigenvalues : -0.2747E-01 eV + | Change of total energy : -0.2756E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 88 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.309 s 118.267 s + | Charge density update : 42.519 s 42.521 s + | Density mixing & preconditioning : 7.848 s 7.797 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.780 s 8.781 s + | Integration : 24.895 s 24.896 s + | Solution of K.-S. eqns. : 34.125 s 34.131 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 89 + + Date : 20240613, Time : 232828.816 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999977702 + | Charge integration error : -0.0000022298 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.217161E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.223077E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104885 eV/Angstrom + | Dipole correction potential jump : -0.11221881 eV + Time summed over all CPUs for potential: real work 4159.346 s, elapsed 4442.486 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.246 s, elapsed 12684.080 s + | Time get_set_full_local_matrix_scalapack: 1.954208 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.885 s + Finished solving standard eigenproblem + | Time : 21.548 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277142 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864947 eV (relative to internal zero) + | Occupation number: 1.99974750 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137799 eV (relative to internal zero) + | Occupation number: 0.84377962 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727148 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727506 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20161801 Ha -13298481.20530020 eV + | XC energy correction : -34227.75994100 Ha -931384.73632820 eV + | XC potential correction : 44477.61977049 Ha 1210297.61321956 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16341685 Ha 26072.95314961 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015910 Ha -0.00432942 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47983000 eV + | Total energy, T -> 0 : -839808.62804535 Ha -22852355.48415941 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848883 eV + + Derived energy quantities: + | Kinetic energy : 852309.72150296 Ha 23192527.54490484 eV + | Electrostatic energy : -1657890.58944820 Ha -45113498.28840663 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295124 Ha -2.25721803 eV + | Sum of eigenvalues per atom : -26229.74596706 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.761601 s + Time summed over all CPUs for getting density from density matrix: real work 18082.914 s, elapsed 19319.694 s + Integration grid: deviation in total charge ( - N_e) = 3.929017E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5957E-05 + | Change of sum of eigenvalues : 0.1577E-01 eV + | Change of total energy : -0.4752E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 89 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.292 s 118.258 s + | Charge density update : 42.409 s 42.411 s + | Density mixing & preconditioning : 7.843 s 7.797 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.785 s 8.785 s + | Integration : 24.875 s 24.877 s + | Solution of K.-S. eqns. : 34.226 s 34.235 s + | Total energy evaluation : 0.018 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 90 + + Date : 20240613, Time : 233027.124 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000017429 + | Charge integration error : 0.0000017429 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.990871E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.990096E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104876 eV/Angstrom + | Dipole correction potential jump : -0.11220932 eV + Time summed over all CPUs for potential: real work 4159.856 s, elapsed 4442.390 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11762.632 s, elapsed 12688.053 s + | Time get_set_full_local_matrix_scalapack: 1.951905 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.899 s + Finished solving standard eigenproblem + | Time : 21.553 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277334 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865032 eV (relative to internal zero) + | Occupation number: 1.99974735 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137958 eV (relative to internal zero) + | Occupation number: 0.84374453 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727073 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727437 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20250901 Ha -13298481.22954542 eV + | XC energy correction : -34227.75994310 Ha -931384.73638540 eV + | XC potential correction : 44477.61977366 Ha 1210297.61330588 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16430678 Ha 26072.97736598 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432948 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982974 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415922 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848870 eV + + Derived energy quantities: + | Kinetic energy : 852309.72155776 Ha 23192527.54639614 eV + | Electrostatic energy : -1657890.58950089 Ha -45113498.28984048 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295118 Ha -2.25721647 eV + | Sum of eigenvalues per atom : -26229.74601488 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.860457 s + Time summed over all CPUs for getting density from density matrix: real work 18090.886 s, elapsed 19327.571 s + Integration grid: deviation in total charge ( - N_e) = 3.892637E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8164E-05 + | Change of sum of eigenvalues : -0.2425E-01 eV + | Change of total energy : 0.2534E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 90 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.344 s 118.308 s + | Charge density update : 42.450 s 42.452 s + | Density mixing & preconditioning : 7.842 s 7.796 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.787 s 8.787 s + | Integration : 24.883 s 24.884 s + | Solution of K.-S. eqns. : 34.243 s 34.246 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 91 + + Date : 20240613, Time : 233225.478 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999992533 + | Charge integration error : -0.0000007467 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.266976E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.267011E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104878 eV/Angstrom + | Dipole correction potential jump : -0.11221143 eV + Time summed over all CPUs for potential: real work 4159.971 s, elapsed 4442.043 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.886 s, elapsed 12678.517 s + | Time get_set_full_local_matrix_scalapack: 1.955051 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.869 s + Finished solving standard eigenproblem + | Time : 21.483 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277256 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865004 eV (relative to internal zero) + | Occupation number: 1.99974742 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137876 eV (relative to internal zero) + | Occupation number: 0.84373935 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727128 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727492 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20203030 Ha -13298481.21651911 eV + | XC energy correction : -34227.75994335 Ha -931384.73639206 eV + | XC potential correction : 44477.61977424 Ha 1210297.61332177 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16382773 Ha 26072.96433030 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432949 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982988 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415937 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848885 eV + + Derived energy quantities: + | Kinetic energy : 852309.72166194 Ha 23192527.54923110 eV + | Electrostatic energy : -1657890.58960484 Ha -45113498.29266892 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295115 Ha -2.25721571 eV + | Sum of eigenvalues per atom : -26229.74598919 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.787789 s + Time summed over all CPUs for getting density from density matrix: real work 18086.869 s, elapsed 19291.981 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3797E-05 + | Change of sum of eigenvalues : 0.1303E-01 eV + | Change of total energy : -0.1330E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 91 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.166 s 118.133 s + | Charge density update : 42.372 s 42.374 s + | Density mixing & preconditioning : 7.839 s 7.797 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.808 s 8.808 s + | Integration : 24.864 s 24.866 s + | Solution of K.-S. eqns. : 34.141 s 34.145 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 92 + + Date : 20240613, Time : 233423.662 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999995535 + | Charge integration error : -0.0000004465 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.254214E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.254231E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104880 eV/Angstrom + | Dipole correction potential jump : -0.11221372 eV + Time summed over all CPUs for potential: real work 4159.802 s, elapsed 4440.286 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.880 s, elapsed 12681.860 s + | Time get_set_full_local_matrix_scalapack: 1.913969 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277230 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865001 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137859 eV (relative to internal zero) + | Occupation number: 0.84374860 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727143 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727505 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20190526 Ha -13298481.21311665 eV + | XC energy correction : -34227.75994456 Ha -931384.73642520 eV + | XC potential correction : 44477.61977599 Ha 1210297.61336929 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16370216 Ha 26072.96091354 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432947 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982979 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415926 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848873 eV + + Derived energy quantities: + | Kinetic energy : 852309.72170504 Ha 23192527.55040377 eV + | Electrostatic energy : -1657890.58964671 Ha -45113498.29380835 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295114 Ha -2.25721549 eV + | Sum of eigenvalues per atom : -26229.74598248 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.328 s + | Time get_set_full_local_matrix_scalapack: 1.760008 s + Time summed over all CPUs for getting density from density matrix: real work 18087.202 s, elapsed 19294.190 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2749E-05 + | Change of sum of eigenvalues : 0.3402E-02 eV + | Change of total energy : 0.8870E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 92 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.134 s 118.095 s + | Charge density update : 42.340 s 42.342 s + | Density mixing & preconditioning : 7.844 s 7.797 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.783 s 8.784 s + | Integration : 24.871 s 24.872 s + | Solution of K.-S. eqns. : 34.153 s 34.159 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 93 + + Date : 20240613, Time : 233621.807 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997005 + | Charge integration error : -0.0000002995 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.179233E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.179637E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104879 eV/Angstrom + | Dipole correction potential jump : -0.11221285 eV + Time summed over all CPUs for potential: real work 4160.082 s, elapsed 4439.524 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.147 s, elapsed 12671.884 s + | Time get_set_full_local_matrix_scalapack: 1.910240 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.925 s + Finished solving standard eigenproblem + | Time : 21.589 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277241 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865013 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137870 eV (relative to internal zero) + | Occupation number: 0.84374820 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727143 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727504 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20196890 Ha -13298481.21484837 eV + | XC energy correction : -34227.75994495 Ha -931384.73643579 eV + | XC potential correction : 44477.61977662 Ha 1210297.61338648 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16376556 Ha 26072.96263860 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432947 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982985 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415933 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848880 eV + + Derived energy quantities: + | Kinetic energy : 852309.72169783 Ha 23192527.55020762 eV + | Electrostatic energy : -1657890.58963912 Ha -45113498.29360168 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295115 Ha -2.25721554 eV + | Sum of eigenvalues per atom : -26229.74598589 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.878985 s + Time summed over all CPUs for getting density from density matrix: real work 18086.784 s, elapsed 19277.839 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2561E-05 + | Change of sum of eigenvalues : -0.1732E-02 eV + | Change of total energy : -0.6336E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 93 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.273 s 118.238 s + | Charge density update : 42.404 s 42.406 s + | Density mixing & preconditioning : 7.842 s 7.796 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.778 s 8.779 s + | Integration : 24.851 s 24.852 s + | Solution of K.-S. eqns. : 34.258 s 34.264 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 94 + + Date : 20240613, Time : 233820.092 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004955 + | Charge integration error : 0.0000004955 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.199736E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.200168E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104876 eV/Angstrom + | Dipole correction potential jump : -0.11220947 eV + Time summed over all CPUs for potential: real work 4159.369 s, elapsed 4440.860 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.224 s, elapsed 12689.942 s + | Time get_set_full_local_matrix_scalapack: 1.946713 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.480 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277296 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865042 eV (relative to internal zero) + | Occupation number: 1.99974741 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137916 eV (relative to internal zero) + | Occupation number: 0.84373870 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727126 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727487 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20224011 Ha -13298481.22222836 eV + | XC energy correction : -34227.75994544 Ha -931384.73644906 eV + | XC potential correction : 44477.61977738 Ha 1210297.61340715 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16403650 Ha 26072.97001123 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432949 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982981 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415931 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848880 eV + + Derived energy quantities: + | Kinetic energy : 852309.72167507 Ha 23192527.54958819 eV + | Electrostatic energy : -1657890.58961586 Ha -45113498.29296895 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295114 Ha -2.25721549 eV + | Sum of eigenvalues per atom : -26229.74600045 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.332 s + | Time get_set_full_local_matrix_scalapack: 1.768176 s + Time summed over all CPUs for getting density from density matrix: real work 18090.740 s, elapsed 19294.547 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2362E-05 + | Change of sum of eigenvalues : -0.7380E-02 eV + | Change of total energy : 0.3801E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 94 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.225 s 118.192 s + | Charge density update : 42.355 s 42.357 s + | Density mixing & preconditioning : 7.846 s 7.802 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.782 s 8.782 s + | Integration : 24.886 s 24.889 s + | Solution of K.-S. eqns. : 34.198 s 34.202 s + | Total energy evaluation : 0.004 s 0.022 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 95 + + Date : 20240613, Time : 234018.335 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000640 + | Charge integration error : 0.0000000640 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.493573E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.493529E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104875 eV/Angstrom + | Dipole correction potential jump : -0.11220893 eV + Time summed over all CPUs for potential: real work 4159.393 s, elapsed 4442.929 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858492 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11766.015 s, elapsed 12675.288 s + | Time get_set_full_local_matrix_scalapack: 1.962554 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.876 s + Finished solving standard eigenproblem + | Time : 21.451 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277283 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865032 eV (relative to internal zero) + | Occupation number: 1.99974742 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137899 eV (relative to internal zero) + | Occupation number: 0.84373445 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727133 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727496 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20214448 Ha -13298481.21962626 eV + | XC energy correction : -34227.75994519 Ha -931384.73644229 eV + | XC potential correction : 44477.61977710 Ha 1210297.61339949 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16394091 Ha 26072.96741003 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432950 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982980 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415930 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848880 eV + + Derived energy quantities: + | Kinetic energy : 852309.72167308 Ha 23192527.54953424 eV + | Electrostatic energy : -1657890.58961413 Ha -45113498.29292174 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295115 Ha -2.25721555 eV + | Sum of eigenvalues per atom : -26229.74599532 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.858417 s + Time summed over all CPUs for getting density from density matrix: real work 18090.631 s, elapsed 19323.443 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1621E-05 + | Change of sum of eigenvalues : 0.2602E-02 eV + | Change of total energy : 0.1267E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 95 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.283 s 118.244 s + | Charge density update : 42.510 s 42.512 s + | Density mixing & preconditioning : 7.838 s 7.791 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.785 s 8.785 s + | Integration : 24.858 s 24.860 s + | Solution of K.-S. eqns. : 34.147 s 34.153 s + | Total energy evaluation : 0.004 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 96 + + Date : 20240613, Time : 234216.629 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999995094 + | Charge integration error : -0.0000004906 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.144260E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.143877E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104879 eV/Angstrom + | Dipole correction potential jump : -0.11221263 eV + Time summed over all CPUs for potential: real work 4159.245 s, elapsed 4439.805 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.582 s, elapsed 12686.814 s + | Time get_set_full_local_matrix_scalapack: 1.953026 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.508 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277222 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865001 eV (relative to internal zero) + | Occupation number: 1.99974746 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137851 eV (relative to internal zero) + | Occupation number: 0.84374907 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727150 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727512 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20185534 Ha -13298481.21175822 eV + | XC energy correction : -34227.75994486 Ha -931384.73643320 eV + | XC potential correction : 44477.61977676 Ha 1210297.61339029 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16365176 Ha 26072.95954202 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432947 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982989 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415936 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848883 eV + + Derived energy quantities: + | Kinetic energy : 852309.72166080 Ha 23192527.54920012 eV + | Electrostatic energy : -1657890.58960219 Ha -45113498.29259681 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721584 eV + | Sum of eigenvalues per atom : -26229.74597980 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.818310 s + Time summed over all CPUs for getting density from density matrix: real work 18086.482 s, elapsed 19327.856 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1675E-05 + | Change of sum of eigenvalues : 0.7868E-02 eV + | Change of total energy : -0.8553E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 96 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.236 s 118.200 s + | Charge density update : 42.429 s 42.431 s + | Density mixing & preconditioning : 7.842 s 7.795 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.779 s 8.779 s + | Integration : 24.880 s 24.881 s + | Solution of K.-S. eqns. : 34.166 s 34.171 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 97 + + Date : 20240613, Time : 234414.876 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000002276 + | Charge integration error : 0.0000002276 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.422405E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.426291E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104876 eV/Angstrom + | Dipole correction potential jump : -0.11220967 eV + Time summed over all CPUs for potential: real work 4159.577 s, elapsed 4445.843 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11763.624 s, elapsed 12687.455 s + | Time get_set_full_local_matrix_scalapack: 1.976865 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.960 s + Finished solving standard eigenproblem + | Time : 21.613 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277226 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864995 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137841 eV (relative to internal zero) + | Occupation number: 0.84373300 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727155 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727516 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20180696 Ha -13298481.21044186 eV + | XC energy correction : -34227.75994384 Ha -931384.73640557 eV + | XC potential correction : 44477.61977551 Ha 1210297.61335622 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16360363 Ha 26072.95823218 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432950 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982980 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415930 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848880 eV + + Derived energy quantities: + | Kinetic energy : 852309.72167407 Ha 23192527.54956116 eV + | Electrostatic energy : -1657890.58961647 Ha -45113498.29298540 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295115 Ha -2.25721571 eV + | Sum of eigenvalues per atom : -26229.74597720 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.803225 s + Time summed over all CPUs for getting density from density matrix: real work 18086.653 s, elapsed 19327.064 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2204E-05 + | Change of sum of eigenvalues : 0.1316E-02 eV + | Change of total energy : 0.8553E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 97 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.486 s 118.455 s + | Charge density update : 42.448 s 42.450 s + | Density mixing & preconditioning : 7.844 s 7.800 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.791 s 8.792 s + | Integration : 24.882 s 24.884 s + | Solution of K.-S. eqns. : 34.382 s 34.388 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 98 + + Date : 20240613, Time : 234613.381 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999380 + | Charge integration error : -0.0000000620 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.299969E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.300247E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104877 eV/Angstrom + | Dipole correction potential jump : -0.11221026 eV + Time summed over all CPUs for potential: real work 4159.172 s, elapsed 4445.147 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.647 s, elapsed 12685.173 s + | Time get_set_full_local_matrix_scalapack: 1.973065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.535 s + Finished back-transformation of eigenvectors + | Time : 3.119 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277240 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01865000 eV (relative to internal zero) + | Occupation number: 1.99974744 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137860 eV (relative to internal zero) + | Occupation number: 0.84373890 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727140 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727501 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20191903 Ha -13298481.21349139 eV + | XC energy correction : -34227.75994374 Ha -931384.73640269 eV + | XC potential correction : 44477.61977537 Ha 1210297.61335227 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16371574 Ha 26072.96128286 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432949 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982972 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415922 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848870 eV + + Derived energy quantities: + | Kinetic energy : 852309.72165586 Ha 23192527.54906553 eV + | Electrostatic energy : -1657890.58959836 Ha -45113498.29249256 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721581 eV + | Sum of eigenvalues per atom : -26229.74598322 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.839578 s + Time summed over all CPUs for getting density from density matrix: real work 18090.542 s, elapsed 19326.237 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1286E-05 + | Change of sum of eigenvalues : -0.3050E-02 eV + | Change of total energy : 0.7603E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 98 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.416 s 118.383 s + | Charge density update : 42.483 s 42.486 s + | Density mixing & preconditioning : 7.838 s 7.793 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.790 s 8.791 s + | Integration : 24.878 s 24.879 s + | Solution of K.-S. eqns. : 34.287 s 34.293 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 99 + + Date : 20240613, Time : 234811.813 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997467 + | Charge integration error : -0.0000002533 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.119005E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.119070E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104878 eV/Angstrom + | Dipole correction potential jump : -0.11221124 eV + Time summed over all CPUs for potential: real work 4159.059 s, elapsed 4438.962 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.131 s, elapsed 12687.266 s + | Time get_set_full_local_matrix_scalapack: 1.951554 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.481 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277199 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864979 eV (relative to internal zero) + | Occupation number: 1.99974746 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137819 eV (relative to internal zero) + | Occupation number: 0.84373902 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727160 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727521 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20169210 Ha -13298481.20731634 eV + | XC energy correction : -34227.75994319 Ha -931384.73638777 eV + | XC potential correction : 44477.61977468 Ha 1210297.61333360 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16348894 Ha 26072.95511130 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432949 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982999 eV + | Total energy, T -> 0 : -839808.62804535 Ha -22852355.48415947 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848896 eV + + Derived energy quantities: + | Kinetic energy : 852309.72166925 Ha 23192527.54942982 eV + | Electrostatic energy : -1657890.58961230 Ha -45113498.29287203 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721585 eV + | Sum of eigenvalues per atom : -26229.74597104 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.761381 s + Time summed over all CPUs for getting density from density matrix: real work 18089.753 s, elapsed 19312.842 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6680E-06 + | Change of sum of eigenvalues : 0.6175E-02 eV + | Change of total energy : -0.2598E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 99 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.228 s 118.195 s + | Charge density update : 42.408 s 42.410 s + | Density mixing & preconditioning : 7.836 s 7.791 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.778 s 8.778 s + | Integration : 24.881 s 24.883 s + | Solution of K.-S. eqns. : 34.188 s 34.192 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 100 + + Date : 20240613, Time : 235010.058 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000850 + | Charge integration error : 0.0000000850 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.206448E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.206849E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104877 eV/Angstrom + | Dipole correction potential jump : -0.11221055 eV + Time summed over all CPUs for potential: real work 4159.420 s, elapsed 4438.165 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11764.152 s, elapsed 12679.575 s + | Time get_set_full_local_matrix_scalapack: 1.980159 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.940 s + Finished solving standard eigenproblem + | Time : 21.551 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277213 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864983 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137832 eV (relative to internal zero) + | Occupation number: 0.84373726 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727151 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727513 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20176966 Ha -13298481.20942674 eV + | XC energy correction : -34227.75994300 Ha -931384.73638272 eV + | XC potential correction : 44477.61977443 Ha 1210297.61332693 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16356656 Ha 26072.95722357 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432949 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982974 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415923 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848872 eV + + Derived energy quantities: + | Kinetic energy : 852309.72166502 Ha 23192527.54931490 eV + | Electrostatic energy : -1657890.58960825 Ha -45113498.29276191 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721585 eV + | Sum of eigenvalues per atom : -26229.74597520 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.775187 s + Time summed over all CPUs for getting density from density matrix: real work 18093.791 s, elapsed 19320.554 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6521E-06 + | Change of sum of eigenvalues : -0.2110E-02 eV + | Change of total energy : 0.2471E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 100 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.348 s 118.319 s + | Charge density update : 42.415 s 42.418 s + | Density mixing & preconditioning : 7.837 s 7.790 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.781 s 8.781 s + | Integration : 24.867 s 24.868 s + | Solution of K.-S. eqns. : 34.302 s 34.307 s + | Total energy evaluation : 0.004 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 101 + + Date : 20240613, Time : 235208.430 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998521 + | Charge integration error : -0.0000001479 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.380003E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.379578E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104879 eV/Angstrom + | Dipole correction potential jump : -0.11221239 eV + Time summed over all CPUs for potential: real work 4159.372 s, elapsed 4437.681 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11768.065 s, elapsed 12680.154 s + | Time get_set_full_local_matrix_scalapack: 1.937942 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.930 s + Finished solving standard eigenproblem + | Time : 21.674 s + Finished back-transformation of eigenvectors + | Time : 3.051 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277203 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864982 eV (relative to internal zero) + | Occupation number: 1.99974746 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137830 eV (relative to internal zero) + | Occupation number: 0.84374625 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727152 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727514 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20174958 Ha -13298481.20888037 eV + | XC energy correction : -34227.75994299 Ha -931384.73638228 eV + | XC potential correction : 44477.61977443 Ha 1210297.61332688 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16354647 Ha 26072.95667680 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432948 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982975 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415923 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848870 eV + + Derived energy quantities: + | Kinetic energy : 852309.72167066 Ha 23192527.54946840 eV + | Electrostatic energy : -1657890.58961391 Ha -45113498.29291587 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721589 eV + | Sum of eigenvalues per atom : -26229.74597412 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.808610 s + Time summed over all CPUs for getting density from density matrix: real work 18094.563 s, elapsed 19310.809 s + Integration grid: deviation in total charge ( - N_e) = 3.856258E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5553E-06 + | Change of sum of eigenvalues : 0.5464E-03 eV + | Change of total energy : -0.1267E-07 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 101 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.500 s 118.472 s + | Charge density & force component update : 42.437 s 42.439 s + | Density mixing : 7.841 s 7.796 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.795 s 8.795 s + | Hartree pot. SCF incomplete forces : 18.187 s 18.206 s + | Integration : 24.873 s 24.876 s + | Solution of K.-S. eqns. : 34.402 s 34.409 s + | Total energy evaluation : 0.008 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 240.794 MB (on task 2 after allocating d_wave) + | Maximum: 293.624 MB (on task 506 after allocating d_wave) + | Average: 271.835 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 102 + + Date : 20240613, Time : 235406.958 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001977 + | Charge integration error : 0.0000001977 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.132515E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.132545E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104877 eV/Angstrom + | Dipole correction potential jump : -0.11221095 eV + Time summed over all CPUs for potential: real work 12441.257 s, elapsed 13372.382 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11765.664 s, elapsed 12676.527 s + | Time get_set_full_local_matrix_scalapack: 1.950706 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.925 s + Finished solving standard eigenproblem + | Time : 21.546 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277223 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864991 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137844 eV (relative to internal zero) + | Occupation number: 0.84374049 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727146 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727508 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20183341 Ha -13298481.21116155 eV + | XC energy correction : -34227.75994286 Ha -931384.73637883 eV + | XC potential correction : 44477.61977427 Ha 1210297.61332252 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16363033 Ha 26072.95895893 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432949 eV + | --------------------------- + | Total energy : -839808.62788623 Ha -22852355.47982971 eV + | Total energy, T -> 0 : -839808.62804534 Ha -22852355.48415919 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820444 Ha -22852355.48848868 eV + + Derived energy quantities: + | Kinetic energy : 852309.72168077 Ha 23192527.54974343 eV + | Electrostatic energy : -1657890.58962414 Ha -45113498.29319431 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721580 eV + | Sum of eigenvalues per atom : -26229.74597862 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946447 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.799089 s + Time summed over all CPUs for getting density from density matrix: real work 18089.179 s, elapsed 19331.151 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.822876 s + Evaluating density matrix + Finished density matrix calculation + | Time : 79.863 s + | Time get_set_full_local_matrix_scalapack: 4.825059 s + Integration grid: deviation in total charge ( - N_e) = 3.910827E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.498560E-05 0.134020E+00 0.197804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147202E-07 -0.620938E-04 0.463346E-02 + Hartree pot. SCF incomplete : 0.511343E-07 0.126988E-06 0.231480E-05 + Pulay + GGA : 0.544149E-05 -0.130771E+00 -0.198818E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.492309E-06 0.318729E-02 -0.550413E-02 + atom # 2 + Hellmann-Feynman : 0.647016E-01 0.374602E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444836E-03 -0.297640E-03 0.328461E-03 + Hartree pot. SCF incomplete : -0.814495E-07 -0.155171E-06 0.191116E-05 + Pulay + GGA : -0.617113E-01 -0.357341E-01 -0.146781E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.254536E-02 0.142825E-02 -0.565756E-01 + atom # 3 + Hellmann-Feynman : -0.124551E-04 0.159417E+00 0.797567E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.359296E-08 0.338961E-04 -0.826427E-05 + Hartree pot. SCF incomplete : 0.140143E-08 0.198521E-06 0.724686E-06 + Pulay + GGA : 0.122543E-04 -0.159129E+00 -0.755780E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.195811E-06 0.322577E-03 0.410324E-03 + atom # 4 + Hellmann-Feynman : -0.615339E-05 -0.421940E-05 -0.176444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198897E-08 -0.174893E-06 -0.142329E-02 + Hartree pot. SCF incomplete : -0.226029E-07 -0.189839E-09 -0.184284E-05 + Pulay + GGA : 0.629826E-05 -0.390729E-04 0.149427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : 0.124251E-06 -0.434674E-04 -0.284422E-01 + atom # 5 + Hellmann-Feynman : 0.828223E-01 0.477457E-01 -0.748170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610293E-05 -0.349718E-05 -0.291175E-03 + Hartree pot. SCF incomplete : 0.590912E-07 -0.391213E-08 -0.557435E-06 + Pulay + GGA : -0.797845E-01 -0.460250E-01 0.725641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.303173E-02 0.171721E-02 -0.228207E-01 + atom # 6 + Hellmann-Feynman : -0.614520E-05 0.267137E-01 0.541852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581861E-08 0.143890E-04 0.117040E-03 + Hartree pot. SCF incomplete : 0.313187E-08 0.887044E-07 0.384274E-06 + Pulay + GGA : 0.640600E-05 -0.268014E-01 -0.543015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.258114E-06 -0.732156E-04 -0.104537E-02 + atom # 7 + Hellmann-Feynman : -0.681586E-05 -0.571349E-04 0.548951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978432E-08 0.239223E-06 0.260551E-03 + Hartree pot. SCF incomplete : -0.395297E-07 -0.453432E-07 0.214849E-05 + Pulay + GGA : 0.608733E-05 0.546809E-04 -0.550086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.758283E-06 -0.226008E-05 -0.872385E-03 + atom # 8 + Hellmann-Feynman : 0.382806E-01 0.220507E-01 -0.541015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.347742E-05 0.191686E-05 -0.154469E-03 + Hartree pot. SCF incomplete : -0.995203E-07 -0.917181E-07 -0.153537E-05 + Pulay + GGA : -0.383290E-01 -0.220805E-01 0.541064E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.449414E-04 -0.278817E-04 -0.107259E-03 + atom # 9 + Hellmann-Feynman : -0.940065E-05 0.201815E+00 0.670173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139531E-07 0.173439E-04 0.385653E-03 + Hartree pot. SCF incomplete : 0.315352E-06 0.638274E-06 0.862058E-06 + Pulay + GGA : 0.753322E-05 -0.198969E+00 -0.686559E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.153812E-05 0.286445E-02 -0.159994E-01 + atom # 10 + Hellmann-Feynman : 0.134708E-05 -0.315773E-04 -0.427791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589654E-09 -0.497135E-06 -0.263550E-03 + Hartree pot. SCF incomplete : 0.710321E-07 -0.182607E-06 0.512784E-06 + Pulay + GGA : -0.200346E-05 0.379886E-04 0.425816E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.585936E-06 0.573154E-05 -0.223785E-02 + atom # 11 + Hellmann-Feynman : 0.394718E-01 0.227726E-01 0.937992E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246961E-04 -0.151525E-04 -0.167471E-03 + Hartree pot. SCF incomplete : 0.119872E-06 0.295981E-06 -0.245515E-07 + Pulay + GGA : -0.387289E-01 -0.223239E-01 -0.998224E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.718354E-03 0.433857E-03 -0.619071E-02 + atom # 12 + Hellmann-Feynman : 0.212843E-03 -0.478838E+01 -0.542776E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.341376E-05 0.195626E-01 0.193509E-01 + Hartree pot. SCF incomplete : 0.206949E-07 0.125282E-05 -0.850989E-06 + Pulay + GGA : -0.348095E-03 0.481056E+01 0.538673E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.131817E-03 0.417459E-01 -0.216843E-01 + atom # 13 + Hellmann-Feynman : -0.502646E-04 -0.164344E-03 0.557096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.745658E-07 0.290353E-05 0.153999E-02 + Hartree pot. SCF incomplete : -0.642242E-06 0.386651E-06 -0.866173E-06 + Pulay + GGA : 0.460182E-04 0.128251E-03 -0.591573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.496316E-05 -0.328028E-04 -0.329380E-01 + atom # 14 + Hellmann-Feynman : 0.685442E-01 0.388924E-01 -0.258669E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.381539E-03 -0.209056E-03 -0.146278E-01 + Hartree pot. SCF incomplete : 0.370719E-06 0.393639E-06 0.642148E-06 + Pulay + GGA : -0.692670E-01 -0.393083E-01 0.262303E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : -0.110398E-02 -0.624543E-03 0.217119E-01 + atom # 15 + Hellmann-Feynman : -0.952417E-01 0.892606E-01 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201653E-03 -0.232319E-03 0.489637E-02 + Hartree pot. SCF incomplete : -0.157409E-06 0.467772E-07 0.178573E-05 + Pulay + GGA : 0.916331E-01 -0.850283E-01 -0.200389E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.340712E-02 0.400002E-02 -0.440665E-02 + atom # 16 + Hellmann-Feynman : -0.110251E-05 0.926058E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331229E-07 -0.657607E-03 -0.908683E-03 + Hartree pot. SCF incomplete : 0.909708E-07 -0.971501E-07 0.129153E-05 + Pulay + GGA : 0.652602E-06 -0.876966E-01 -0.145248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.325816E-06 0.425145E-02 -0.602573E-01 + atom # 17 + Hellmann-Feynman : -0.837361E-01 -0.422504E-01 -0.407557E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.792021E-05 0.173262E-04 0.407715E-04 + Hartree pot. SCF incomplete : -0.182346E-06 -0.955567E-07 0.377542E-06 + Pulay + GGA : 0.838874E-01 0.424913E-01 0.408602E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : 0.159050E-03 0.258156E-03 0.145624E-03 + atom # 18 + Hellmann-Feynman : -0.364202E-01 0.599753E-01 -0.183774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.996801E-05 0.195228E-04 -0.144069E-02 + Hartree pot. SCF incomplete : -0.101762E-06 0.740732E-07 -0.153173E-05 + Pulay + GGA : 0.351927E-01 -0.565879E-01 0.153321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.123758E-02 0.340702E-02 -0.318956E-01 + atom # 19 + Hellmann-Feynman : -0.861596E-05 -0.541361E-02 -0.684844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.896913E-09 0.192650E-04 -0.283444E-03 + Hartree pot. SCF incomplete : 0.160558E-06 0.115188E-06 -0.383269E-06 + Pulay + GGA : 0.813564E-05 0.615616E-02 0.665660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.318871E-06 0.761926E-03 -0.194687E-01 + atom # 20 + Hellmann-Feynman : -0.572850E-01 -0.811959E-01 0.504787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689448E-05 -0.173367E-05 0.119701E-03 + Hartree pot. SCF incomplete : -0.238188E-06 -0.389650E-07 0.159581E-06 + Pulay + GGA : 0.572526E-01 0.813917E-01 -0.505626E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.257191E-04 0.194013E-03 -0.719074E-03 + atom # 21 + Hellmann-Feynman : -0.195647E-01 0.709766E-02 0.471466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.867017E-05 -0.436943E-05 0.203941E-03 + Hartree pot. SCF incomplete : -0.836171E-07 0.389912E-07 0.169342E-05 + Pulay + GGA : 0.191343E-01 -0.679438E-02 -0.471470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.421789E-03 0.298953E-03 0.202183E-03 + atom # 22 + Hellmann-Feynman : -0.214319E-05 -0.551971E-01 -0.514359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235294E-08 -0.136309E-04 -0.141243E-03 + Hartree pot. SCF incomplete : 0.133806E-06 0.112032E-08 -0.127291E-05 + Pulay + GGA : 0.165697E-05 0.554394E-01 0.514352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.354761E-06 0.228693E-03 -0.149812E-03 + atom # 23 + Hellmann-Feynman : 0.752029E-01 0.370916E-01 0.805345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334027E-04 -0.169446E-04 0.389609E-03 + Hartree pot. SCF incomplete : 0.160290E-06 0.134808E-05 0.255803E-05 + Pulay + GGA : -0.758799E-01 -0.331557E-01 -0.816982E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.643370E-03 0.392034E-02 -0.112452E-01 + atom # 24 + Hellmann-Feynman : 0.520952E-01 -0.445156E-01 -0.509175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334866E-04 -0.617186E-05 -0.257436E-03 + Hartree pot. SCF incomplete : 0.133637E-06 -0.357608E-07 0.851778E-06 + Pulay + GGA : -0.525776E-01 0.449265E-01 0.507638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.448752E-03 0.404686E-03 -0.179361E-02 + atom # 25 + Hellmann-Feynman : 0.249772E-05 -0.872336E-01 0.381897E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274096E-08 -0.138376E-04 -0.188058E-03 + Hartree pot. SCF incomplete : 0.340710E-06 -0.654503E-06 -0.112311E-05 + Pulay + GGA : -0.276482E-05 0.890197E-01 -0.440499E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.708692E-07 0.177163E-02 -0.604938E-02 + atom # 26 + Hellmann-Feynman : 0.121340E+00 -0.310300E+00 -0.146495E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205116E-02 -0.182376E-02 0.388360E-02 + Hartree pot. SCF incomplete : 0.677489E-06 -0.993599E-06 0.153424E-05 + Pulay + GGA : -0.120982E+00 0.314378E+00 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : 0.240926E-02 0.225345E-02 0.674172E-01 + atom # 27 + Hellmann-Feynman : -0.852278E-01 0.310691E+00 0.263193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268776E-03 0.133034E-03 0.218363E-02 + Hartree pot. SCF incomplete : -0.109686E-05 -0.191533E-05 -0.143512E-05 + Pulay + GGA : 0.829988E-01 -0.306199E+00 -0.287837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.196126E-02 0.462239E-02 -0.224620E-01 + atom # 28 + Hellmann-Feynman : 0.398630E-04 -0.860066E+00 -0.128395E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105813E-05 0.176971E-02 -0.397439E-02 + Hartree pot. SCF incomplete : -0.274594E-06 -0.104552E-05 0.116709E-05 + Pulay + GGA : -0.249972E-04 0.849016E+00 0.134122E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.156493E-04 -0.928164E-02 0.532914E-01 + atom # 29 + Hellmann-Feynman : 0.213667E-01 0.270589E-01 0.193934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222939E-03 -0.692419E-04 0.529327E-02 + Hartree pot. SCF incomplete : -0.984862E-07 0.129769E-06 0.108310E-05 + Pulay + GGA : -0.209891E-01 -0.261221E-01 -0.194693E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.600404E-03 0.867718E-03 -0.229918E-02 + atom # 30 + Hellmann-Feynman : -0.494397E-01 0.148386E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414664E-04 -0.690762E-03 -0.184551E-02 + Hartree pot. SCF incomplete : 0.646589E-07 -0.100184E-06 0.190685E-05 + Pulay + GGA : 0.470613E-01 -0.143140E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.233689E-02 0.455606E-02 -0.660685E-01 + atom # 31 + Hellmann-Feynman : 0.815275E-01 -0.316967E-01 -0.835606E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322368E-05 0.472124E-05 0.484914E-04 + Hartree pot. SCF incomplete : 0.187136E-06 -0.403119E-07 0.470575E-07 + Pulay + GGA : -0.816382E-01 0.317252E-01 0.839249E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.107269E-03 0.331961E-04 0.412878E-03 + atom # 32 + Hellmann-Feynman : -0.190935E-01 0.279754E-01 -0.220704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.226925E-04 0.103732E-04 -0.142345E-02 + Hartree pot. SCF incomplete : -0.972844E-07 -0.331641E-07 -0.134405E-05 + Pulay + GGA : 0.176865E-01 -0.277251E-01 0.190459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.142979E-02 0.260631E-03 -0.316696E-01 + atom # 33 + Hellmann-Feynman : -0.916970E-02 0.728458E-01 -0.718567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141632E-05 -0.617109E-05 -0.272519E-03 + Hartree pot. SCF incomplete : 0.717682E-07 0.132662E-06 -0.537672E-06 + Pulay + GGA : 0.105450E-01 -0.715982E-01 0.699791E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.137399E-02 0.124156E-02 -0.190492E-01 + atom # 34 + Hellmann-Feynman : 0.574728E-01 0.144798E-01 0.545299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357702E-05 0.175951E-04 0.941196E-04 + Hartree pot. SCF incomplete : 0.237696E-06 -0.470259E-07 0.324201E-06 + Pulay + GGA : -0.579364E-01 -0.140567E-01 -0.545376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.466955E-03 0.440671E-03 0.176107E-04 + atom # 35 + Hellmann-Feynman : 0.106618E-01 -0.135447E-01 0.438681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832001E-05 -0.171094E-04 0.178355E-03 + Hartree pot. SCF incomplete : 0.231208E-07 0.206774E-07 0.141297E-05 + Pulay + GGA : -0.103485E-01 0.135911E-01 -0.438546E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.305017E-03 0.292778E-04 0.314835E-03 + atom # 36 + Hellmann-Feynman : -0.461479E-01 0.617280E-01 -0.464429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.776530E-06 0.380404E-06 -0.127111E-03 + Hartree pot. SCF incomplete : 0.878126E-08 0.252260E-06 -0.128979E-05 + Pulay + GGA : 0.460552E-01 -0.618504E-01 0.465655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.919039E-04 -0.121844E-03 0.109788E-02 + atom # 37 + Hellmann-Feynman : 0.764354E-01 -0.112960E+00 0.618984E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533868E-05 -0.313457E-06 0.242967E-03 + Hartree pot. SCF incomplete : -0.397605E-07 0.334226E-06 0.148595E-05 + Pulay + GGA : -0.769960E-01 0.113037E+00 -0.621837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.555265E-03 0.772810E-04 -0.260816E-02 + atom # 38 + Hellmann-Feynman : -0.152784E-01 0.638763E-01 -0.476097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288883E-05 -0.439766E-05 -0.228254E-03 + Hartree pot. SCF incomplete : 0.182918E-06 0.371364E-06 0.116409E-05 + Pulay + GGA : 0.153769E-01 -0.634132E-01 0.475429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : 0.957541E-04 0.459017E-03 -0.894370E-03 + atom # 39 + Hellmann-Feynman : -0.126021E+00 0.908683E-01 0.108357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158427E-04 0.206657E-04 -0.143506E-03 + Hartree pot. SCF incomplete : -0.453547E-06 -0.384732E-06 -0.205826E-05 + Pulay + GGA : 0.125904E+00 -0.895061E-01 -0.112216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.132981E-03 0.138247E-02 -0.400428E-02 + atom # 40 + Hellmann-Feynman : 0.228304E-01 -0.127874E+00 -0.141930E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.510684E-04 -0.567794E-03 0.605386E-02 + Hartree pot. SCF incomplete : -0.300675E-06 -0.432196E-06 0.457286E-06 + Pulay + GGA : -0.227739E-01 0.128361E+00 0.142631E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.107278E-03 -0.808300E-04 0.760894E-01 + atom # 41 + Hellmann-Feynman : 0.553689E-01 -0.154308E+00 0.286412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247967E-04 0.529563E-04 0.180693E-02 + Hartree pot. SCF incomplete : -0.789345E-06 -0.730481E-06 -0.564150E-06 + Pulay + GGA : -0.558179E-01 0.153272E+00 -0.295773E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.474647E-03 -0.983649E-03 -0.755518E-02 + atom # 42 + Hellmann-Feynman : 0.227767E-01 -0.941118E-01 -0.213620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881232E-03 0.296556E-03 -0.696958E-02 + Hartree pot. SCF incomplete : 0.104801E-05 0.917980E-06 -0.113831E-05 + Pulay + GGA : -0.232156E-01 0.939174E-01 0.219514E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.443396E-03 0.103013E-03 0.519753E-01 + atom # 43 + Hellmann-Feynman : 0.339620E-01 0.519857E-02 0.193938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678445E-04 0.199375E-03 0.529325E-02 + Hartree pot. SCF incomplete : 0.441650E-07 -0.647169E-07 0.111055E-05 + Pulay + GGA : -0.329590E-01 -0.534453E-02 -0.194697E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.107095E-02 0.533505E-04 -0.229559E-02 + atom # 44 + Hellmann-Feynman : 0.593511E-01 0.343768E-01 0.142839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204691E-03 -0.159049E-03 -0.286373E-02 + Hartree pot. SCF incomplete : 0.103597E-06 0.266358E-07 0.158483E-05 + Pulay + GGA : -0.574385E-01 -0.332726E-01 -0.143517E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.170804E-02 0.945097E-03 -0.706117E-01 + atom # 45 + Hellmann-Feynman : 0.133283E-01 0.864938E-01 -0.835206E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552945E-05 0.126170E-05 0.486973E-04 + Hartree pot. SCF incomplete : 0.443318E-07 0.108473E-06 0.894416E-07 + Pulay + GGA : -0.133557E-01 -0.866088E-01 0.838851E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.219036E-04 -0.113671E-03 0.413284E-03 + atom # 46 + Hellmann-Feynman : -0.281747E-01 -0.162616E-01 -0.188279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132977E-05 -0.923248E-06 -0.141006E-02 + Hartree pot. SCF incomplete : -0.468835E-07 -0.323444E-07 -0.143824E-05 + Pulay + GGA : 0.260444E-01 0.149888E-01 0.161373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.213171E-02 -0.127376E-02 -0.283172E-01 + atom # 47 + Hellmann-Feynman : 0.341088E-01 0.196435E-01 -0.805953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415154E-05 -0.247723E-05 -0.241590E-03 + Hartree pot. SCF incomplete : 0.308247E-07 -0.280578E-07 -0.110850E-05 + Pulay + GGA : -0.326084E-01 -0.188092E-01 0.784974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.149628E-02 0.831784E-03 -0.212222E-01 + atom # 48 + Hellmann-Feynman : 0.412497E-01 0.425509E-01 0.545303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132718E-04 -0.114405E-04 0.945985E-04 + Hartree pot. SCF incomplete : 0.735980E-07 0.206633E-06 0.456876E-06 + Pulay + GGA : -0.411178E-01 -0.431639E-01 -0.545379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.145276E-03 -0.624226E-03 0.183823E-04 + atom # 49 + Hellmann-Feynman : -0.344628E-01 -0.199006E-01 0.437608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178306E-04 -0.967869E-05 0.200314E-03 + Hartree pot. SCF incomplete : 0.343415E-07 0.302991E-07 0.120387E-05 + Pulay + GGA : 0.347476E-01 0.200654E-01 -0.437091E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : 0.266945E-03 0.155120E-03 0.718763E-03 + atom # 50 + Hellmann-Feynman : 0.124615E+00 0.719483E-01 -0.474850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748390E-05 -0.432076E-05 -0.117876E-03 + Hartree pot. SCF incomplete : 0.139357E-06 0.596700E-07 -0.127920E-05 + Pulay + GGA : -0.124653E+00 -0.719685E-01 0.475344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.453874E-04 -0.244368E-04 0.374510E-03 + atom # 51 + Hellmann-Feynman : -0.596857E-01 0.122681E+00 0.619039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228987E-05 0.708248E-05 0.244267E-03 + Hartree pot. SCF incomplete : 0.256035E-05 -0.368249E-07 0.314733E-05 + Pulay + GGA : 0.594436E-01 -0.123168E+00 -0.621893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.237219E-03 -0.480007E-03 -0.260686E-02 + atom # 52 + Hellmann-Feynman : 0.390996E-01 0.225939E-01 -0.443226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499235E-05 0.254909E-05 -0.289330E-03 + Hartree pot. SCF incomplete : 0.139230E-06 0.677051E-07 0.965344E-06 + Pulay + GGA : -0.389650E-01 -0.225082E-01 0.445209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : 0.139683E-03 0.883437E-04 0.169413E-02 + atom # 53 + Hellmann-Feynman : 0.407470E-01 0.235619E-01 0.138328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237116E-05 -0.188630E-05 -0.177540E-03 + Hartree pot. SCF incomplete : 0.145211E-06 0.580384E-06 -0.834317E-06 + Pulay + GGA : -0.409567E-01 -0.236640E-01 -0.137534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.211969E-03 -0.103459E-03 0.616121E-03 + atom # 54 + Hellmann-Feynman : -0.991862E-01 0.836389E-01 -0.141927E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500442E-03 0.387837E-03 0.603240E-02 + Hartree pot. SCF incomplete : -0.858596E-06 0.747891E-06 0.147542E-05 + Pulay + GGA : 0.996142E-01 -0.838067E-01 0.142628E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.732360E-04 0.220746E-03 0.760978E-01 + atom # 55 + Hellmann-Feynman : 0.150784E-01 0.861989E-02 0.182536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569258E-04 -0.326669E-04 0.200838E-02 + Hartree pot. SCF incomplete : -0.661782E-06 0.499776E-06 -0.124967E-05 + Pulay + GGA : -0.161987E-01 -0.922732E-02 -0.192388E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.117787E-02 -0.639594E-03 -0.784440E-02 + atom # 56 + Hellmann-Feynman : -0.401432E-01 -0.234082E-01 -0.175620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514873E-03 0.308022E-03 -0.658739E-02 + Hartree pot. SCF incomplete : -0.138144E-05 0.542319E-06 -0.558930E-07 + Pulay + GGA : 0.385028E-01 0.224380E-01 0.181437E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.112690E-02 -0.661681E-03 0.515866E-01 + atom # 57 + Hellmann-Feynman : 0.295355E-01 -0.126897E+00 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840373E-04 0.262306E-03 0.489641E-02 + Hartree pot. SCF incomplete : -0.492483E-07 -0.171314E-06 0.188200E-05 + Pulay + GGA : -0.276726E-01 0.121651E+00 -0.200388E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.177876E-02 -0.498444E-02 -0.440780E-02 + atom # 58 + Hellmann-Feynman : 0.103738E+00 -0.116791E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542285E-03 0.319856E-03 -0.184576E-02 + Hartree pot. SCF incomplete : -0.161036E-06 0.204273E-06 0.204280E-05 + Pulay + GGA : -0.100385E+00 0.112108E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.281000E-02 -0.436264E-02 -0.660688E-01 + atom # 59 + Hellmann-Feynman : -0.784996E-01 -0.514015E-01 -0.407272E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186009E-04 -0.984966E-06 0.408346E-04 + Hartree pot. SCF incomplete : -0.220366E-06 -0.454384E-07 0.434221E-06 + Pulay + GGA : 0.787869E-01 0.514054E-01 0.408321E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.305681E-03 0.280347E-05 0.146107E-03 + atom # 60 + Hellmann-Feynman : 0.146072E-01 -0.304982E-01 -0.220758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215301E-05 -0.251099E-04 -0.142340E-02 + Hartree pot. SCF incomplete : -0.118727E-06 -0.782331E-07 -0.147188E-05 + Pulay + GGA : -0.150601E-01 0.290919E-01 0.190512E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.455228E-03 -0.143150E-02 -0.316710E-01 + atom # 61 + Hellmann-Feynman : 0.585134E-01 -0.443624E-01 -0.718592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597843E-05 0.190257E-05 -0.272513E-03 + Hartree pot. SCF incomplete : 0.152473E-06 0.468063E-07 -0.586460E-06 + Pulay + GGA : -0.567187E-01 0.448837E-01 0.699814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.178892E-02 0.523212E-03 -0.190511E-01 + atom # 62 + Hellmann-Feynman : -0.989709E-01 -0.902612E-02 0.504789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202811E-05 0.702554E-05 0.120128E-03 + Hartree pot. SCF incomplete : -0.223575E-06 -0.997226E-07 0.481668E-06 + Pulay + GGA : 0.991222E-01 0.890037E-02 -0.505628E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.153041E-03 -0.118821E-03 -0.718229E-03 + atom # 63 + Hellmann-Feynman : -0.642569E-02 0.160165E-01 0.438674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190440E-04 0.197400E-05 0.178407E-03 + Hartree pot. SCF incomplete : -0.428944E-07 0.227200E-07 0.145889E-05 + Pulay + GGA : 0.662104E-02 -0.157701E-01 -0.438540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.176265E-03 0.248395E-03 0.314097E-03 + atom # 64 + Hellmann-Feynman : 0.304041E-01 -0.708064E-01 -0.464437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108127E-05 0.217718E-06 -0.127058E-03 + Hartree pot. SCF incomplete : 0.193841E-06 -0.477500E-07 -0.133797E-05 + Pulay + GGA : -0.305578E-01 0.707883E-01 0.465663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.152437E-03 -0.179214E-04 0.109762E-02 + atom # 65 + Hellmann-Feynman : 0.697643E-01 0.465585E-01 0.805234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.743769E-06 0.439817E-04 0.392803E-03 + Hartree pot. SCF incomplete : 0.891118E-06 0.361782E-06 0.156227E-05 + Pulay + GGA : -0.667175E-01 -0.490901E-01 -0.816875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.304689E-02 -0.248730E-02 -0.112464E-01 + atom # 66 + Hellmann-Feynman : 0.476344E-01 -0.451363E-01 -0.476114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452543E-05 -0.381490E-06 -0.227586E-03 + Hartree pot. SCF incomplete : 0.309374E-08 -0.168712E-06 0.483923E-06 + Pulay + GGA : -0.471891E-01 0.449959E-01 0.475450E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.440800E-03 -0.140977E-03 -0.890817E-03 + atom # 67 + Hellmann-Feynman : 0.157167E-01 -0.154576E+00 0.108320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989215E-05 -0.229242E-04 -0.142718E-03 + Hartree pot. SCF incomplete : 0.338519E-06 0.324277E-06 -0.114415E-06 + Pulay + GGA : -0.146084E-01 0.153804E+00 -0.112183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.111851E-02 -0.795145E-03 -0.400559E-02 + atom # 68 + Hellmann-Feynman : -0.207762E+00 0.259867E+00 -0.146494E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524571E-03 0.274373E-02 0.383716E-02 + Hartree pot. SCF incomplete : -0.216580E-06 0.754343E-07 -0.490583E-06 + Pulay + GGA : 0.211431E+00 -0.261553E+00 0.147128E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.314435E-02 0.105870E-02 0.673122E-01 + atom # 69 + Hellmann-Feynman : -0.106089E+00 0.125151E+00 0.286426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369133E-04 -0.454323E-04 0.180970E-02 + Hartree pot. SCF incomplete : -0.383432E-07 0.104829E-05 -0.567180E-06 + Pulay + GGA : 0.104900E+00 -0.124961E+00 -0.295765E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.115183E-02 0.145810E-03 -0.752932E-02 + atom # 70 + Hellmann-Feynman : -0.697988E-01 0.664201E-01 -0.213628E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.674993E-03 0.647664E-03 -0.697824E-02 + Hartree pot. SCF incomplete : 0.141540E-06 -0.450455E-06 -0.689846E-06 + Pulay + GGA : 0.694241E-01 -0.667830E-01 0.219525E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.300366E-03 0.284290E-03 0.519847E-01 + atom # 71 + Hellmann-Feynman : 0.115945E+00 -0.667645E-01 0.197803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.375433E-04 0.267900E-05 0.463361E-02 + Hartree pot. SCF incomplete : 0.206945E-06 -0.498674E-07 0.228232E-05 + Pulay + GGA : -0.113127E+00 0.651341E-01 -0.198817E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.278057E-02 -0.162777E-02 -0.550632E-02 + atom # 72 + Hellmann-Feynman : 0.801213E-01 -0.461458E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534576E-03 0.267692E-03 -0.908688E-03 + Hartree pot. SCF incomplete : -0.715182E-07 0.526326E-07 0.127375E-05 + Pulay + GGA : -0.758726E-01 0.436884E-01 -0.145248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.371399E-02 -0.218960E-02 -0.602597E-01 + atom # 73 + Hellmann-Feynman : 0.138061E+00 -0.797518E-01 0.797574E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288272E-04 -0.161090E-04 -0.821705E-05 + Hartree pot. SCF incomplete : 0.215522E-06 -0.929599E-07 0.733818E-06 + Pulay + GGA : -0.137809E+00 0.796015E-01 -0.756051E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.281432E-03 -0.166584E-03 0.407748E-03 + atom # 74 + Hellmann-Feynman : 0.337542E-01 -0.615188E-01 -0.183709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120688E-04 -0.186336E-04 -0.144060E-02 + Hartree pot. SCF incomplete : 0.413748E-08 -0.153913E-06 -0.160849E-05 + Pulay + GGA : -0.313966E-01 0.586987E-01 0.153258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.236961E-02 -0.283893E-02 -0.318934E-01 + atom # 75 + Hellmann-Feynman : -0.470933E-02 0.268669E-02 -0.684860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165701E-04 -0.958600E-05 -0.283400E-03 + Hartree pot. SCF incomplete : 0.357540E-07 0.395899E-07 -0.551951E-06 + Pulay + GGA : 0.537905E-02 -0.310486E-02 0.665675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.686327E-03 -0.427709E-03 -0.194683E-01 + atom # 76 + Hellmann-Feynman : 0.231357E-01 -0.134048E-01 0.541894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121970E-04 -0.678818E-05 0.117129E-03 + Hartree pot. SCF incomplete : 0.211143E-06 -0.934445E-07 0.495983E-06 + Pulay + GGA : -0.232128E-01 0.134475E-01 -0.543059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.647261E-04 0.358125E-04 -0.104739E-02 + atom # 77 + Hellmann-Feynman : -0.360491E-02 -0.204731E-01 0.471451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339860E-06 0.104476E-04 0.204228E-03 + Hartree pot. SCF incomplete : -0.517915E-07 -0.149587E-06 0.165022E-05 + Pulay + GGA : 0.365163E-02 0.199472E-01 -0.471453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.470025E-04 -0.515562E-03 0.204054E-03 + atom # 78 + Hellmann-Feynman : -0.478811E-01 0.276525E-01 -0.514377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114662E-04 0.648219E-05 -0.141128E-03 + Hartree pot. SCF incomplete : -0.517791E-07 0.496034E-07 -0.128695E-05 + Pulay + GGA : 0.480887E-01 -0.277728E-01 0.514370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.196073E-03 -0.113764E-03 -0.149396E-03 + atom # 79 + Hellmann-Feynman : 0.174903E+00 -0.100995E+00 0.670095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148245E-04 -0.488433E-05 0.388721E-03 + Hartree pot. SCF incomplete : 0.845233E-06 -0.111607E-06 0.779355E-06 + Pulay + GGA : -0.172468E+00 0.996031E-01 -0.686478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.245062E-02 -0.139740E-02 -0.159933E-01 + atom # 80 + Hellmann-Feynman : -0.125328E-01 0.674414E-01 -0.509193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117951E-04 0.321635E-04 -0.256533E-03 + Hartree pot. SCF incomplete : -0.694685E-07 0.171288E-06 0.603859E-06 + Pulay + GGA : 0.126435E-01 -0.680630E-01 0.507653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.122425E-03 -0.589233E-03 -0.179630E-02 + atom # 81 + Hellmann-Feynman : -0.755717E-01 0.436540E-01 0.381396E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116668E-04 0.703324E-05 -0.186047E-03 + Hartree pot. SCF incomplete : 0.474415E-07 0.230494E-06 -0.654368E-06 + Pulay + GGA : 0.771096E-01 -0.445323E-01 -0.440114E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.152632E-02 -0.871015E-03 -0.605852E-02 + atom # 82 + Hellmann-Feynman : -0.414683E+01 0.239344E+01 -0.542873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169504E-01 -0.975490E-02 0.193673E-01 + Hartree pot. SCF incomplete : 0.686011E-06 -0.646248E-06 -0.502198E-07 + Pulay + GGA : 0.416616E+01 -0.240457E+01 0.538774E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.362795E-01 -0.208875E-01 -0.216273E-01 + atom # 83 + Hellmann-Feynman : 0.226887E+00 -0.229172E+00 0.262748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250740E-03 0.179527E-03 0.218528E-02 + Hartree pot. SCF incomplete : 0.238112E-06 -0.626298E-06 -0.823983E-06 + Pulay + GGA : -0.224216E+00 0.225034E+00 -0.287348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.292141E-02 -0.395923E-02 -0.224152E-01 + atom # 84 + Hellmann-Feynman : -0.744540E+00 0.429775E+00 -0.128414E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151094E-02 -0.852910E-03 -0.399000E-02 + Hartree pot. SCF incomplete : -0.558561E-06 -0.265200E-06 0.993405E-06 + Pulay + GGA : 0.734912E+00 -0.424275E+00 0.134151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.811744E-02 0.464700E-02 0.533757E-01 + atom # 85 + Hellmann-Feynman : 0.132483E+00 0.766096E-01 0.194086E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273399E-03 -0.176658E-03 0.486722E-02 + Hartree pot. SCF incomplete : 0.267229E-06 0.648977E-07 0.167205E-05 + Pulay + GGA : -0.126534E+00 -0.731795E-01 -0.195224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.567548E-02 0.325346E-02 -0.650577E-02 + atom # 86 + Hellmann-Feynman : 0.147010E+00 -0.220004E-01 0.144614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.608443E-03 -0.174090E-03 -0.131219E-02 + Hartree pot. SCF incomplete : -0.108262E-07 -0.321325E-06 0.167707E-05 + Pulay + GGA : -0.140858E+00 0.215186E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.554381E-02 -0.656165E-03 -0.622022E-01 + atom # 87 + Hellmann-Feynman : -0.341135E-01 -0.197083E-01 -0.190242E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234604E-04 0.139723E-04 0.371029E-04 + Hartree pot. SCF incomplete : -0.722988E-07 -0.152973E-06 0.606948E-06 + Pulay + GGA : 0.343649E-01 0.198502E-01 0.188050E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.274807E-03 0.155666E-03 -0.181455E-03 + atom # 88 + Hellmann-Feynman : 0.701461E-01 0.153282E-02 -0.183765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220196E-04 -0.136547E-05 -0.144071E-02 + Hartree pot. SCF incomplete : -0.191996E-07 -0.481907E-07 -0.165371E-05 + Pulay + GGA : -0.665627E-01 -0.222692E-02 0.153312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.360538E-02 -0.695509E-03 -0.318953E-01 + atom # 89 + Hellmann-Feynman : 0.588371E-01 -0.245877E-01 -0.688512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312907E-04 0.162504E-04 -0.279364E-03 + Hartree pot. SCF incomplete : 0.261179E-07 -0.844744E-07 -0.685138E-06 + Pulay + GGA : -0.574229E-01 0.235808E-01 0.671087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.144553E-02 -0.990793E-03 -0.177045E-01 + atom # 90 + Hellmann-Feynman : -0.107020E+00 -0.618183E-01 0.517801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.382768E-05 0.213693E-05 0.129547E-03 + Hartree pot. SCF incomplete : -0.375019E-06 -0.292495E-06 0.315567E-06 + Pulay + GGA : 0.107532E+00 0.621127E-01 -0.519087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.515598E-03 0.296198E-03 -0.115580E-02 + atom # 91 + Hellmann-Feynman : 0.159186E-01 0.133644E-01 0.471446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823825E-05 -0.490980E-05 0.203881E-03 + Hartree pot. SCF incomplete : 0.283202E-07 0.546731E-08 0.157673E-05 + Pulay + GGA : -0.154404E-01 -0.131433E-01 -0.471448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.470069E-03 0.216225E-03 0.204046E-03 + atom # 92 + Hellmann-Feynman : -0.197556E-01 -0.834889E-01 -0.487734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545680E-05 0.101166E-04 -0.126902E-03 + Hartree pot. SCF incomplete : 0.192243E-07 -0.130045E-06 -0.139994E-05 + Pulay + GGA : 0.198249E-01 0.834678E-01 0.488192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.638489E-04 -0.111203E-04 0.329379E-03 + atom # 93 + Hellmann-Feynman : 0.354624E-01 0.203285E-01 0.834738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.369921E-04 -0.232759E-04 0.326319E-03 + Hartree pot. SCF incomplete : -0.604926E-06 0.102014E-06 0.149234E-05 + Pulay + GGA : -0.330795E-01 -0.189241E-01 -0.846888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.234529E-02 0.138120E-02 -0.118227E-01 + atom # 94 + Hellmann-Feynman : -0.646667E-01 -0.228448E-01 -0.509186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215162E-04 -0.268768E-04 -0.257420E-03 + Hartree pot. SCF incomplete : -0.222477E-06 -0.238571E-06 0.647793E-06 + Pulay + GGA : 0.652587E-01 0.230654E-01 0.507647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.570211E-03 0.193478E-03 -0.179638E-02 + atom # 95 + Hellmann-Feynman : 0.822621E-02 -0.386634E-01 0.137807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141186E-04 0.648757E-05 -0.189960E-03 + Hartree pot. SCF incomplete : -0.190210E-06 0.343166E-06 -0.711578E-06 + Pulay + GGA : -0.707719E-02 0.386831E-01 -0.141273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.116295E-02 0.265819E-04 -0.365665E-02 + atom # 96 + Hellmann-Feynman : -0.102546E+01 -0.591672E+00 -0.138181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398128E-02 -0.225569E-02 0.462523E-02 + Hartree pot. SCF incomplete : 0.619584E-06 0.499259E-06 -0.104232E-05 + Pulay + GGA : 0.103473E+01 0.596875E+00 0.138830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.529033E-02 0.294750E-02 0.695309E-01 + atom # 97 + Hellmann-Feynman : 0.312045E+00 -0.819766E-01 0.263126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183284E-04 -0.303049E-03 0.217576E-02 + Hartree pot. SCF incomplete : -0.144583E-05 0.620870E-06 -0.117190E-05 + Pulay + GGA : -0.307085E+00 0.817124E-01 -0.287789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.494094E-02 -0.566596E-03 -0.224884E-01 + atom # 98 + Hellmann-Feynman : -0.227418E+00 -0.334834E-01 -0.202067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126762E-02 -0.156928E-02 -0.794090E-02 + Hartree pot. SCF incomplete : -0.613732E-06 0.888267E-07 -0.363950E-06 + Pulay + GGA : 0.223326E+00 0.346070E-01 0.208479E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.536019E-02 -0.445538E-03 0.561736E-01 + atom # 99 + Hellmann-Feynman : 0.952255E-01 0.892659E-01 0.199457E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201698E-03 -0.232289E-03 0.489633E-02 + Hartree pot. SCF incomplete : 0.345299E-06 -0.623624E-07 0.184753E-05 + Pulay + GGA : -0.916178E-01 -0.850339E-01 -0.200388E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.340635E-02 0.399967E-02 -0.440652E-02 + atom # 100 + Hellmann-Feynman : 0.543712E-01 0.138498E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419522E-03 -0.500731E-03 -0.131206E-02 + Hartree pot. SCF incomplete : -0.287437E-06 0.129326E-06 0.168650E-05 + Pulay + GGA : -0.517131E-01 -0.132926E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.223836E-02 0.507206E-02 -0.622053E-01 + atom # 101 + Hellmann-Feynman : 0.837373E-01 -0.422439E-01 -0.407530E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.791432E-05 0.173279E-04 0.407734E-04 + Hartree pot. SCF incomplete : 0.116145E-06 -0.221127E-06 0.369369E-06 + Pulay + GGA : -0.838888E-01 0.424851E-01 0.408569E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : -0.159275E-03 0.258327E-03 0.144997E-03 + atom # 102 + Hellmann-Feynman : 0.363926E-01 0.599646E-01 -0.183749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.996628E-05 0.195217E-04 -0.144069E-02 + Hartree pot. SCF incomplete : -0.725426E-07 -0.627718E-08 -0.155319E-05 + Pulay + GGA : -0.351660E-01 -0.565778E-01 0.153297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.123652E-02 0.340626E-02 -0.318946E-01 + atom # 103 + Hellmann-Feynman : 0.816637E-02 0.632471E-01 -0.688531E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295898E-04 0.189899E-04 -0.279497E-03 + Hartree pot. SCF incomplete : -0.876790E-07 0.142552E-06 -0.681048E-06 + Pulay + GGA : -0.830410E-02 -0.615645E-01 0.671105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : -0.108227E-03 0.170177E-02 -0.177068E-01 + atom # 104 + Hellmann-Feynman : 0.572940E-01 -0.811878E-01 0.504790E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.689313E-05 -0.172996E-05 0.119701E-03 + Hartree pot. SCF incomplete : 0.173037E-06 -0.243652E-06 -0.745768E-07 + Pulay + GGA : -0.572614E-01 0.813838E-01 -0.505629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.258803E-04 0.193995E-03 -0.719288E-03 + atom # 105 + Hellmann-Feynman : 0.195552E-01 0.710705E-02 0.471463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867808E-05 -0.436608E-05 0.203929E-03 + Hartree pot. SCF incomplete : 0.230041E-07 0.107739E-06 0.152267E-05 + Pulay + GGA : -0.191243E-01 -0.680377E-02 -0.471465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.422271E-03 0.299022E-03 0.203366E-03 + atom # 106 + Hellmann-Feynman : -0.822089E-01 0.246514E-01 -0.487706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603905E-05 -0.104337E-04 -0.126948E-03 + Hartree pot. SCF incomplete : -0.129945E-06 0.722781E-07 -0.134242E-05 + Pulay + GGA : 0.822268E-01 -0.245809E-01 0.488161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.237709E-04 0.600987E-04 0.326167E-03 + atom # 107 + Hellmann-Feynman : -0.752268E-01 0.370981E-01 0.805346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334106E-04 -0.169606E-04 0.389657E-03 + Hartree pot. SCF incomplete : -0.907850E-07 0.295344E-06 0.184506E-05 + Pulay + GGA : 0.759005E-01 -0.331607E-01 -0.816984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.640109E-03 0.392074E-02 -0.112469E-01 + atom # 108 + Hellmann-Feynman : -0.521030E-01 -0.445118E-01 -0.509171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334887E-04 -0.617238E-05 -0.257446E-03 + Hartree pot. SCF incomplete : -0.196003E-06 0.597790E-07 0.750024E-06 + Pulay + GGA : 0.525848E-01 0.449225E-01 0.507635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.448197E-03 0.404583E-03 -0.179317E-02 + atom # 109 + Hellmann-Feynman : -0.293638E-01 0.264450E-01 0.137816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145196E-04 0.688429E-05 -0.189937E-03 + Hartree pot. SCF incomplete : -0.767753E-07 -0.667003E-06 -0.622460E-06 + Pulay + GGA : 0.299399E-01 -0.254402E-01 -0.141282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.590543E-03 0.101102E-02 -0.365678E-02 + atom # 110 + Hellmann-Feynman : -0.121221E+00 -0.310576E+00 -0.146496E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205021E-02 -0.182734E-02 0.388579E-02 + Hartree pot. SCF incomplete : -0.444667E-06 -0.107505E-05 0.200625E-05 + Pulay + GGA : 0.120778E+00 0.314781E+00 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : -0.249398E-02 0.237713E-02 0.673451E-01 + atom # 111 + Hellmann-Feynman : 0.851725E-01 0.310693E+00 0.263212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269033E-03 0.132862E-03 0.218375E-02 + Hartree pot. SCF incomplete : 0.256523E-06 -0.238381E-05 -0.192637E-05 + Pulay + GGA : -0.829499E-01 -0.306198E+00 -0.287856E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.195375E-02 0.462539E-02 -0.224628E-01 + atom # 112 + Hellmann-Feynman : -0.142893E+00 -0.180326E+00 -0.202067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199878E-02 -0.319321E-03 -0.796199E-02 + Hartree pot. SCF incomplete : 0.190666E-06 -0.503130E-06 0.149158E-06 + Pulay + GGA : 0.141788E+00 0.176241E+00 0.208475E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.310329E-02 -0.440438E-02 0.561247E-01 + atom # 113 + Hellmann-Feynman : -0.153377E-04 0.184526E+00 0.187061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171144E-07 -0.316565E-03 0.537250E-02 + Hartree pot. SCF incomplete : 0.596773E-07 0.457800E-06 0.503980E-06 + Pulay + GGA : 0.143939E-04 -0.177941E+00 -0.188132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.867007E-06 0.626794E-02 -0.533168E-02 + atom # 114 + Hellmann-Feynman : 0.494544E-01 0.148390E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414160E-04 -0.690742E-03 -0.184560E-02 + Hartree pot. SCF incomplete : -0.111288E-06 -0.305406E-06 0.183182E-05 + Pulay + GGA : -0.470768E-01 -0.143143E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.233608E-02 0.455594E-02 -0.660688E-01 + atom # 115 + Hellmann-Feynman : 0.509618E-05 0.495136E-01 -0.783648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557632E-08 -0.538994E-05 0.511120E-04 + Hartree pot. SCF incomplete : -0.146618E-06 0.204000E-06 0.185750E-06 + Pulay + GGA : -0.493519E-05 -0.496042E-01 0.781162E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.199523E-07 -0.957964E-04 -0.197388E-03 + atom # 116 + Hellmann-Feynman : -0.157485E-04 0.108803E+00 -0.223958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209123E-08 0.626074E-05 -0.143987E-02 + Hartree pot. SCF incomplete : -0.110453E-06 0.282332E-06 -0.138923E-05 + Pulay + GGA : 0.152455E-04 -0.105604E+00 0.193117E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.611327E-06 0.320485E-02 -0.322823E-01 + atom # 117 + Hellmann-Feynman : 0.917900E-02 0.728549E-01 -0.718570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141196E-05 -0.617016E-05 -0.272512E-03 + Hartree pot. SCF incomplete : -0.650071E-07 0.416139E-07 -0.441387E-06 + Pulay + GGA : -0.105548E-01 -0.716070E-01 0.699793E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.137448E-02 0.124179E-02 -0.190497E-01 + atom # 118 + Hellmann-Feynman : -0.453260E-05 0.905350E-01 0.569211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.485134E-08 -0.128321E-05 0.982617E-04 + Hartree pot. SCF incomplete : -0.978766E-07 0.215961E-06 -0.118943E-06 + Pulay + GGA : 0.443009E-05 -0.905393E-01 -0.569039E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.195531E-06 -0.535977E-05 0.270572E-03 + atom # 119 + Hellmann-Feynman : 0.130241E-07 -0.174329E-01 0.442349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514419E-08 -0.123363E-04 0.204340E-03 + Hartree pot. SCF incomplete : 0.351786E-10 0.717252E-07 0.109370E-05 + Pulay + GGA : -0.313256E-06 0.180758E-01 -0.441833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.295053E-06 0.630623E-03 0.721745E-03 + atom # 120 + Hellmann-Feynman : 0.461504E-01 0.617314E-01 -0.464429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771965E-06 0.376768E-06 -0.127112E-03 + Hartree pot. SCF incomplete : -0.567082E-07 0.155030E-06 -0.115100E-05 + Pulay + GGA : -0.460581E-01 -0.618542E-01 0.465655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.914081E-04 -0.122282E-03 0.109803E-02 + atom # 121 + Hellmann-Feynman : 0.445238E-05 -0.851847E-01 0.729217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.377149E-08 -0.666724E-04 0.365203E-03 + Hartree pot. SCF incomplete : -0.961922E-06 -0.776474E-06 -0.113665E-05 + Pulay + GGA : -0.557686E-05 0.872228E-01 -0.735949E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.209017E-05 0.197061E-02 -0.636786E-02 + atom # 122 + Hellmann-Feynman : 0.335541E-06 0.224764E-01 -0.493157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165112E-09 -0.635137E-05 -0.258482E-03 + Hartree pot. SCF incomplete : 0.105552E-06 0.377280E-06 0.176465E-05 + Pulay + GGA : -0.642956E-06 -0.218147E-01 0.491691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.202028E-06 0.655709E-03 -0.172301E-02 + atom # 123 + Hellmann-Feynman : 0.126047E+00 0.908728E-01 0.108363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158343E-04 0.206686E-04 -0.143503E-03 + Hartree pot. SCF incomplete : 0.383979E-07 -0.853831E-06 -0.303087E-05 + Pulay + GGA : -0.125930E+00 -0.895102E-01 -0.112221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.132789E-03 0.138237E-02 -0.400401E-02 + atom # 124 + Hellmann-Feynman : -0.548422E-05 -0.156993E-01 -0.141323E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388729E-06 -0.181092E-03 0.627125E-02 + Hartree pot. SCF incomplete : -0.214093E-06 -0.340033E-06 -0.243001E-06 + Pulay + GGA : -0.130298E-04 0.160868E-01 0.142017E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.191169E-04 0.206070E-03 0.757524E-01 + atom # 125 + Hellmann-Feynman : -0.698550E-07 -0.646480E-01 0.414026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.936830E-07 -0.264974E-03 0.227925E-02 + Hartree pot. SCF incomplete : -0.902365E-06 -0.166684E-05 0.158241E-06 + Pulay + GGA : -0.497255E-05 0.682526E-01 -0.430647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.603845E-05 0.333791E-02 -0.143419E-01 + atom # 126 + Hellmann-Feynman : -0.226311E-01 -0.940294E-01 -0.213629E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.880246E-03 0.296243E-03 -0.696963E-02 + Hartree pot. SCF incomplete : -0.503019E-06 0.545744E-06 -0.195718E-05 + Pulay + GGA : 0.231262E-01 0.938341E-01 0.219524E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.385721E-03 0.101531E-03 0.519867E-01 + atom # 127 + Hellmann-Feynman : -0.177266E-01 -0.101082E-01 0.193863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113235E-04 -0.254468E-04 0.550704E-02 + Hartree pot. SCF incomplete : -0.147066E-06 -0.223732E-07 0.959000E-06 + Pulay + GGA : 0.175491E-01 0.100014E-01 -0.194538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : -0.188970E-03 -0.132331E-03 -0.124705E-02 + atom # 128 + Hellmann-Feynman : -0.467757E-05 0.228671E+00 0.141707E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332227E-07 -0.177975E-03 -0.334103E-02 + Hartree pot. SCF incomplete : -0.333462E-07 0.154214E-06 0.106741E-05 + Pulay + GGA : 0.468345E-05 -0.221658E+00 -0.142411E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.575763E-08 0.683517E-02 -0.737513E-01 + atom # 129 + Hellmann-Feynman : -0.186269E+00 -0.107524E+00 -0.761929E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281422E-04 -0.157204E-04 0.484145E-04 + Hartree pot. SCF incomplete : -0.439794E-06 -0.292258E-06 0.238440E-06 + Pulay + GGA : 0.186383E+00 0.107585E+00 0.768542E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : 0.847811E-04 0.453105E-04 0.709959E-03 + atom # 130 + Hellmann-Feynman : 0.522922E-01 0.421710E-01 -0.144949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376454E-06 -0.945428E-07 -0.144005E-02 + Hartree pot. SCF incomplete : -0.931150E-07 -0.325832E-07 -0.111415E-05 + Pulay + GGA : -0.498888E-01 -0.410736E-01 0.119275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.240365E-02 0.109732E-02 -0.271153E-01 + atom # 131 + Hellmann-Feynman : 0.477417E-05 -0.593454E-01 -0.774876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518920E-08 0.178010E-04 -0.271510E-03 + Hartree pot. SCF incomplete : 0.358258E-07 0.264687E-07 -0.617096E-06 + Pulay + GGA : -0.380336E-05 0.586210E-01 0.757084E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.100144E-05 -0.706506E-03 -0.180646E-01 + atom # 132 + Hellmann-Feynman : -0.888932E-01 -0.513016E-01 0.529900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112369E-05 -0.204911E-06 0.120086E-03 + Hartree pot. SCF incomplete : -0.101568E-06 -0.525071E-07 -0.234647E-06 + Pulay + GGA : 0.890770E-01 0.514056E-01 -0.531044E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : 0.182624E-03 0.103783E-03 -0.102343E-02 + atom # 133 + Hellmann-Feynman : 0.149484E-01 0.100714E-01 0.447181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142423E-04 0.129260E-04 0.207684E-03 + Hartree pot. SCF incomplete : -0.611231E-07 -0.510995E-07 0.115573E-05 + Pulay + GGA : -0.151085E-01 -0.103505E-01 -0.446738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.145882E-03 -0.266162E-03 0.652388E-03 + atom # 134 + Hellmann-Feynman : 0.385289E-05 -0.148856E+00 -0.444312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149989E-10 -0.922439E-06 -0.114477E-03 + Hartree pot. SCF incomplete : 0.901155E-07 0.582359E-07 -0.127882E-05 + Pulay + GGA : -0.385684E-05 0.148740E+00 0.444789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.861484E-07 -0.116753E-03 0.361172E-03 + atom # 135 + Hellmann-Feynman : -0.218198E-01 -0.126135E-01 0.684343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.572194E-05 0.515060E-05 0.342267E-03 + Hartree pot. SCF incomplete : -0.815008E-07 -0.674451E-06 0.702354E-06 + Pulay + GGA : 0.220287E-01 0.127599E-01 -0.690719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.214512E-03 0.150908E-03 -0.603268E-02 + atom # 136 + Hellmann-Feynman : -0.677283E-01 0.602570E-01 -0.518760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202927E-04 0.858810E-05 -0.263709E-03 + Hartree pot. SCF incomplete : 0.285203E-06 0.192201E-06 0.159889E-05 + Pulay + GGA : 0.670106E-01 -0.591917E-01 0.518402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.697111E-03 0.107408E-02 -0.620446E-03 + atom # 137 + Hellmann-Feynman : 0.132501E-04 -0.197125E+00 0.155910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.549169E-08 -0.230670E-04 -0.149542E-03 + Hartree pot. SCF incomplete : -0.480777E-06 -0.262186E-06 -0.206616E-05 + Pulay + GGA : -0.130732E-04 0.197700E+00 -0.158147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.298426E-06 0.550908E-03 -0.238855E-02 + atom # 138 + Hellmann-Feynman : 0.121994E-01 0.689127E-02 -0.143156E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177960E-03 0.146966E-03 0.564077E-02 + Hartree pot. SCF incomplete : -0.558344E-06 0.937995E-06 0.324737E-06 + Pulay + GGA : -0.130487E-01 -0.737370E-02 0.143858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.671900E-03 -0.334518E-03 0.758677E-01 + atom # 139 + Hellmann-Feynman : 0.401309E-01 -0.116023E+00 0.245177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.949095E-04 -0.117393E-03 0.210312E-02 + Hartree pot. SCF incomplete : -0.130982E-05 -0.121894E-05 -0.567931E-06 + Pulay + GGA : -0.410715E-01 0.118021E+00 -0.258318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.846975E-03 0.187861E-02 -0.110388E-01 + atom # 140 + Hellmann-Feynman : 0.662069E-04 -0.882788E-01 -0.189581E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376364E-06 -0.113798E-03 -0.643581E-02 + Hartree pot. SCF incomplete : -0.661754E-06 0.570993E-06 0.620619E-06 + Pulay + GGA : -0.347707E-04 0.896036E-01 0.195369E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.311509E-04 0.121161E-02 0.514434E-01 + atom # 141 + Hellmann-Feynman : 0.159639E+00 -0.920049E-01 0.187061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258078E-03 0.130136E-03 0.537251E-02 + Hartree pot. SCF incomplete : 0.369173E-06 -0.198915E-06 0.648874E-06 + Pulay + GGA : -0.153936E+00 0.887095E-01 -0.188132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.544550E-02 -0.316550E-02 -0.533009E-02 + atom # 142 + Hellmann-Feynman : 0.197879E+00 -0.114122E+00 0.141706E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118880E-03 0.274619E-04 -0.334120E-02 + Hartree pot. SCF incomplete : 0.144209E-06 -0.499898E-07 0.111620E-05 + Pulay + GGA : -0.191809E+00 0.110614E+00 -0.142410E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.595043E-02 -0.348067E-02 -0.737580E-01 + atom # 143 + Hellmann-Feynman : 0.429009E-01 -0.247615E-01 -0.783743E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515559E-05 0.365161E-05 0.510929E-04 + Hartree pot. SCF incomplete : 0.644662E-07 -0.134398E-06 0.197489E-06 + Pulay + GGA : -0.429767E-01 0.248020E-01 0.781242E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.809361E-04 0.439567E-04 -0.198838E-03 + atom # 144 + Hellmann-Feynman : 0.626777E-01 0.242412E-01 -0.144951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225358E-06 0.221758E-06 -0.144003E-02 + Hartree pot. SCF incomplete : -0.230955E-07 -0.849429E-07 -0.120000E-05 + Pulay + GGA : -0.604878E-01 -0.227696E-01 0.119277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.219011E-02 0.147175E-02 -0.271153E-01 + atom # 145 + Hellmann-Feynman : -0.514180E-01 0.296497E-01 -0.774889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154286E-04 -0.883533E-05 -0.271394E-03 + Hartree pot. SCF incomplete : 0.507069E-07 -0.913569E-07 -0.699589E-06 + Pulay + GGA : 0.508171E-01 -0.293347E-01 0.757096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : -0.585425E-03 0.306141E-03 -0.180657E-01 + atom # 146 + Hellmann-Feynman : 0.784500E-01 -0.452648E-01 0.569227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116393E-05 0.643222E-06 0.985557E-04 + Hartree pot. SCF incomplete : 0.714261E-07 -0.125082E-06 0.141642E-06 + Pulay + GGA : -0.784544E-01 0.452707E-01 -0.569056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.544506E-05 0.642038E-05 0.269431E-03 + atom # 147 + Hellmann-Feynman : 0.162259E-01 0.795663E-02 0.447193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180016E-04 0.638675E-05 0.207632E-03 + Hartree pot. SCF incomplete : 0.370537E-07 -0.617361E-07 0.124316E-05 + Pulay + GGA : -0.165468E-01 -0.795515E-02 -0.446749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.302886E-03 0.780868E-05 0.653297E-03 + atom # 148 + Hellmann-Feynman : -0.128965E+00 0.744772E-01 -0.444313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.632798E-06 0.128170E-07 -0.114317E-03 + Hartree pot. SCF incomplete : 0.155683E-07 -0.208009E-07 -0.130216E-05 + Pulay + GGA : 0.128864E+00 -0.744179E-01 0.444790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.102296E-03 0.592661E-04 0.361806E-03 + atom # 149 + Hellmann-Feynman : -0.737781E-01 0.425651E-01 0.729213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.609619E-04 0.357570E-04 0.363853E-03 + Hartree pot. SCF incomplete : -0.148701E-05 0.455010E-06 0.257732E-06 + Pulay + GGA : 0.755282E-01 -0.435536E-01 -0.735947E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.168765E-02 -0.952346E-03 -0.637010E-02 + atom # 150 + Hellmann-Feynman : 0.183451E-01 -0.886945E-01 -0.518786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178026E-04 0.129452E-04 -0.263689E-03 + Hartree pot. SCF incomplete : 0.318252E-06 -0.355978E-06 0.126390E-05 + Pulay + GGA : -0.177872E-01 0.875489E-01 0.518431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.576060E-03 -0.113300E-02 -0.617572E-03 + atom # 151 + Hellmann-Feynman : -0.170716E+00 0.986248E-01 0.155904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200484E-04 0.111522E-04 -0.149911E-03 + Hartree pot. SCF incomplete : -0.107370E-05 0.684714E-06 -0.327204E-05 + Pulay + GGA : 0.171205E+00 -0.988924E-01 -0.158140E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.467967E-03 -0.255729E-03 -0.238846E-02 + atom # 152 + Hellmann-Feynman : -0.133416E-01 0.758125E-02 -0.141321E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208002E-03 0.161383E-03 0.627704E-02 + Hartree pot. SCF incomplete : -0.155239E-06 -0.297870E-06 0.519531E-06 + Pulay + GGA : 0.136351E-01 -0.775273E-02 0.142016E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.853074E-04 -0.103915E-04 0.757854E-01 + atom # 153 + Hellmann-Feynman : -0.803110E-01 0.926378E-01 0.245173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560487E-04 0.143914E-03 0.210275E-02 + Hartree pot. SCF incomplete : -0.282223E-05 -0.120890E-05 -0.202018E-06 + Pulay + GGA : 0.815417E-01 -0.944036E-01 -0.258320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.117180E-02 -0.162311E-02 -0.110442E-01 + atom # 154 + Hellmann-Feynman : -0.761703E-01 0.438318E-01 -0.189579E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119701E-03 0.847207E-04 -0.643811E-02 + Hartree pot. SCF incomplete : 0.740930E-06 -0.154680E-05 -0.198869E-05 + Pulay + GGA : 0.773663E-01 -0.445110E-01 0.195368E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.107705E-02 -0.596076E-03 0.514488E-01 + atom # 155 + Hellmann-Feynman : 0.124792E+00 0.380874E-01 0.199454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285639E-03 -0.867384E-04 0.489653E-02 + Hartree pot. SCF incomplete : 0.629721E-07 0.291420E-06 0.190922E-05 + Pulay + GGA : -0.119320E+00 -0.370833E-01 -0.200385E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.518597E-02 0.917633E-03 -0.440784E-02 + atom # 156 + Hellmann-Feynman : 0.153183E+00 -0.312717E-01 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.583789E-03 0.248100E-03 -0.184599E-02 + Hartree pot. SCF incomplete : -0.404056E-06 -0.131479E-07 0.210958E-05 + Pulay + GGA : -0.147452E+00 0.307052E-01 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.514600E-02 -0.318464E-03 -0.660705E-01 + atom # 157 + Hellmann-Feynman : 0.525284E-02 0.936507E-01 -0.407184E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105856E-04 -0.147171E-04 0.407796E-04 + Hartree pot. SCF incomplete : -0.151716E-06 0.238804E-06 0.437984E-06 + Pulay + GGA : -0.511545E-02 -0.939076E-01 0.408242E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.147829E-03 -0.271416E-03 0.147082E-03 + atom # 158 + Hellmann-Feynman : 0.942016E-01 -0.543845E-01 -0.223940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552206E-05 -0.330498E-05 -0.143977E-02 + Hartree pot. SCF incomplete : 0.111257E-06 -0.228881E-06 -0.144978E-05 + Pulay + GGA : -0.913937E-01 0.527210E-01 0.193101E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.281354E-02 -0.166706E-02 -0.322805E-01 + atom # 159 + Hellmann-Feynman : 0.677063E-01 -0.285441E-01 -0.718558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454666E-05 0.448061E-05 -0.272376E-03 + Hartree pot. SCF incomplete : -0.715494E-08 -0.446564E-07 -0.614272E-06 + Pulay + GGA : -0.672864E-01 0.266814E-01 0.699783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.415373E-03 -0.185821E-02 -0.190480E-01 + atom # 160 + Hellmann-Feynman : -0.416815E-01 0.902161E-01 0.504807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504974E-05 -0.515885E-05 0.119927E-03 + Hartree pot. SCF incomplete : -0.120310E-06 0.234633E-06 0.316971E-06 + Pulay + GGA : 0.418672E-01 -0.902846E-01 -0.505645E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.180476E-03 -0.734591E-04 -0.717779E-03 + atom # 161 + Hellmann-Feynman : -0.150751E-01 0.867593E-02 0.442336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109180E-04 0.665833E-05 0.204414E-03 + Hartree pot. SCF incomplete : -0.372114E-07 -0.101075E-06 0.119819E-05 + Pulay + GGA : 0.156334E-01 -0.899924E-02 -0.441820E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.547367E-03 -0.316757E-03 0.721410E-03 + atom # 162 + Hellmann-Feynman : 0.765415E-01 0.907750E-02 -0.464426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.901781E-07 -0.104517E-05 -0.127018E-03 + Hartree pot. SCF incomplete : 0.513773E-07 -0.149203E-06 -0.130898E-05 + Pulay + GGA : -0.766022E-01 -0.893573E-02 0.465652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.606432E-04 0.140572E-03 0.109762E-02 + atom # 163 + Hellmann-Feynman : -0.531514E-02 -0.837700E-01 0.805335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337528E-04 -0.201854E-04 0.387641E-03 + Hartree pot. SCF incomplete : -0.550264E-06 -0.658219E-06 0.114217E-05 + Pulay + GGA : 0.905265E-02 0.824238E-01 -0.816974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.370320E-02 -0.136709E-02 -0.112496E-01 + atom # 164 + Hellmann-Feynman : 0.195332E-01 -0.112521E-01 -0.493151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497869E-05 0.255001E-05 -0.258233E-03 + Hartree pot. SCF incomplete : -0.854200E-07 0.534755E-07 0.690406E-06 + Pulay + GGA : -0.189611E-01 0.109214E-01 0.491686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.567050E-03 -0.328006E-03 -0.172190E-02 + atom # 165 + Hellmann-Feynman : 0.141802E+00 0.636558E-01 0.108336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255250E-04 0.233625E-05 -0.144115E-03 + Hartree pot. SCF incomplete : -0.724455E-06 -0.824997E-06 -0.179600E-05 + Pulay + GGA : -0.140569E+00 -0.642160E-01 -0.112196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.125815E-02 -0.558702E-03 -0.400600E-02 + atom # 166 + Hellmann-Feynman : -0.329300E+00 0.500306E-01 -0.146497E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260089E-02 -0.836428E-03 0.383087E-02 + Hartree pot. SCF incomplete : -0.206616E-06 -0.220537E-06 0.541848E-07 + Pulay + GGA : 0.332619E+00 -0.524418E-01 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.717539E-03 -0.324782E-02 0.672378E-01 + atom # 167 + Hellmann-Feynman : -0.559883E-01 0.321960E-01 0.414098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233638E-03 0.135901E-03 0.227500E-02 + Hartree pot. SCF incomplete : -0.206232E-05 0.837169E-06 -0.522858E-06 + Pulay + GGA : 0.590875E-01 -0.339704E-01 -0.430749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.286340E-02 -0.163766E-02 -0.143773E-01 + atom # 168 + Hellmann-Feynman : -0.925943E-01 0.271124E-01 -0.213636E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215009E-03 -0.873434E-03 -0.696001E-02 + Hartree pot. SCF incomplete : 0.132706E-05 0.281876E-06 -0.161909E-05 + Pulay + GGA : 0.927485E-01 -0.266157E-01 0.219532E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.594762E-04 -0.376507E-03 0.520015E-01 + atom # 169 + Hellmann-Feynman : 0.697196E-01 -0.251936E-01 0.191873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.253279E-03 -0.240850E-03 0.522844E-02 + Hartree pot. SCF incomplete : 0.171723E-06 -0.126563E-06 0.142568E-05 + Pulay + GGA : -0.665852E-01 0.254182E-01 -0.192883E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.288128E-02 -0.164122E-04 -0.487122E-02 + atom # 170 + Hellmann-Feynman : 0.157879E+00 0.753048E-02 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334634E-03 -0.589151E-04 -0.265182E-02 + Hartree pot. SCF incomplete : -0.185089E-07 0.160351E-07 0.123486E-05 + Pulay + GGA : -0.152634E+00 -0.679054E-02 -0.142896E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.491042E-02 0.681042E-03 -0.736163E-01 + atom # 171 + Hellmann-Feynman : -0.505395E-02 -0.100887E+00 -0.151150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141690E-05 -0.255146E-05 0.316279E-04 + Hartree pot. SCF incomplete : 0.212059E-07 -0.111712E-06 0.152206E-06 + Pulay + GGA : 0.516405E-02 0.101384E+00 0.151662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.111536E-03 0.494123E-03 0.543279E-03 + atom # 172 + Hellmann-Feynman : 0.337666E-01 0.258212E-02 -0.220753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205153E-04 0.143228E-04 -0.142333E-02 + Hartree pot. SCF incomplete : 0.641674E-09 0.869903E-07 -0.150465E-05 + Pulay + GGA : -0.328102E-01 -0.155182E-02 0.190507E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.976881E-03 0.104470E-02 -0.316701E-01 + atom # 173 + Hellmann-Feynman : -0.150247E-01 -0.290425E-01 -0.679894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.320754E-05 0.189325E-05 -0.264857E-03 + Hartree pot. SCF incomplete : 0.800526E-08 0.636241E-07 -0.581129E-06 + Pulay + GGA : 0.145973E-01 0.275506E-01 0.663558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.424219E-03 -0.148990E-02 -0.166020E-01 + atom # 174 + Hellmann-Feynman : 0.427584E-02 -0.666289E-01 0.427749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588685E-06 0.132977E-05 0.114055E-03 + Hartree pot. SCF incomplete : -0.333692E-07 0.138983E-08 0.238107E-06 + Pulay + GGA : -0.401873E-02 0.667063E-01 -0.427742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.256487E-03 0.787108E-04 0.121397E-03 + atom # 175 + Hellmann-Feynman : -0.170364E-01 -0.244731E-02 0.438690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108204E-04 0.163690E-04 0.179058E-03 + Hartree pot. SCF incomplete : 0.537263E-07 -0.463532E-07 0.141795E-05 + Pulay + GGA : 0.169221E-01 0.215278E-02 -0.438557E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.125114E-03 -0.278206E-03 0.313981E-03 + atom # 176 + Hellmann-Feynman : -0.695533E-01 -0.387140E-01 -0.409289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436742E-05 -0.255914E-05 -0.120241E-03 + Hartree pot. SCF incomplete : -0.859664E-07 0.157764E-06 -0.116265E-05 + Pulay + GGA : 0.696517E-01 0.386409E-01 0.409694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.940186E-04 -0.754605E-04 0.282969E-03 + atom # 177 + Hellmann-Feynman : -0.643718E-01 -0.286599E-01 0.781658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.364032E-04 -0.160673E-04 0.217836E-03 + Hartree pot. SCF incomplete : 0.963095E-06 -0.505300E-06 0.303989E-05 + Pulay + GGA : 0.635422E-01 0.288541E-01 -0.783743E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.792242E-03 0.177576E-03 -0.186343E-02 + atom # 178 + Hellmann-Feynman : 0.629804E-01 -0.187163E-01 -0.476070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158592E-05 0.320994E-05 -0.227932E-03 + Hartree pot. SCF incomplete : 0.380601E-06 0.332824E-08 0.107282E-05 + Pulay + GGA : -0.626315E-01 0.184066E-01 0.475401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.347659E-03 -0.306489E-03 -0.895805E-03 + atom # 179 + Hellmann-Feynman : -0.366234E-01 -0.304440E-01 0.191976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393575E-05 -0.256035E-04 -0.185005E-03 + Hartree pot. SCF incomplete : -0.263884E-06 0.661813E-06 -0.169208E-05 + Pulay + GGA : 0.364752E-01 0.308738E-01 -0.191405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.144520E-03 0.404840E-03 0.383943E-03 + atom # 180 + Hellmann-Feynman : -0.840337E-01 -0.736324E-01 -0.142659E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895933E-04 -0.199258E-02 0.902009E-02 + Hartree pot. SCF incomplete : -0.442130E-06 0.108771E-05 0.167125E-05 + Pulay + GGA : 0.794004E-01 0.746219E-01 0.143334E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.472334E-02 -0.100197E-02 0.765229E-01 + atom # 181 + Hellmann-Feynman : -0.161347E+00 0.293295E-01 0.286414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608757E-04 -0.628965E-05 0.180858E-02 + Hartree pot. SCF incomplete : -0.126979E-05 0.608220E-06 -0.455755E-06 + Pulay + GGA : 0.160648E+00 -0.283572E-01 -0.295776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.638514E-03 0.966603E-03 -0.755405E-02 + atom # 182 + Hellmann-Feynman : 0.146726E-01 -0.138155E-01 -0.192672E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.982186E-04 -0.736649E-03 -0.657088E-02 + Hartree pot. SCF incomplete : -0.326615E-06 0.106001E-05 -0.163882E-06 + Pulay + GGA : -0.166406E-01 0.158280E-01 0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.206651E-02 0.127696E-02 0.543910E-01 + atom # 183 + Hellmann-Feynman : 0.129106E-01 0.731963E-01 0.191876E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319048E-03 -0.126998E-03 0.522828E-02 + Hartree pot. SCF incomplete : -0.113918E-06 0.154645E-06 0.140479E-05 + Pulay + GGA : -0.111458E-01 -0.705988E-01 -0.192886E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.144563E-02 0.247058E-02 -0.487067E-02 + atom # 184 + Hellmann-Feynman : 0.717510E-01 0.415350E-01 0.144999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.390302E-03 -0.265931E-03 -0.204262E-02 + Hartree pot. SCF incomplete : -0.661301E-07 -0.963949E-08 0.185728E-05 + Pulay + GGA : -0.685042E-01 -0.396585E-01 -0.145604E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.285650E-02 0.161058E-02 -0.626064E-01 + atom # 185 + Hellmann-Feynman : -0.899190E-01 0.460724E-01 -0.151183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217369E-05 0.347549E-05 0.317374E-04 + Hartree pot. SCF incomplete : -0.102093E-06 0.578809E-07 0.164055E-06 + Pulay + GGA : 0.904076E-01 -0.462318E-01 0.151694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.486290E-03 -0.155875E-03 0.543273E-03 + atom # 186 + Hellmann-Feynman : 0.526632E-02 0.300225E-02 -0.149869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203019E-04 0.115853E-04 -0.142840E-02 + Hartree pot. SCF incomplete : 0.100149E-06 0.380379E-07 -0.144831E-05 + Pulay + GGA : -0.486855E-02 -0.281691E-02 0.123966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.418175E-03 0.196965E-03 -0.273327E-01 + atom # 187 + Hellmann-Feynman : -0.373887E-01 -0.216134E-01 -0.674647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178530E-04 -0.102602E-04 -0.278907E-03 + Hartree pot. SCF incomplete : 0.770448E-07 0.117362E-06 -0.634030E-06 + Pulay + GGA : 0.365408E-01 0.210932E-01 0.655930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.865723E-03 -0.530395E-03 -0.189959E-01 + atom # 188 + Hellmann-Feynman : -0.555525E-01 0.369808E-01 0.427759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.914283E-06 -0.144052E-05 0.114253E-03 + Hartree pot. SCF incomplete : 0.333237E-07 0.852116E-08 0.225191E-07 + Pulay + GGA : 0.557484E-01 -0.367994E-01 -0.427749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.196837E-03 0.179987E-03 0.123795E-03 + atom # 189 + Hellmann-Feynman : -0.440914E-01 -0.254852E-01 0.487595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136267E-04 -0.768482E-05 0.200432E-03 + Hartree pot. SCF incomplete : 0.465890E-08 0.360181E-08 0.151186E-05 + Pulay + GGA : 0.443713E-01 0.256443E-01 -0.487106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.266239E-03 0.151398E-03 0.690841E-03 + atom # 190 + Hellmann-Feynman : 0.134870E-01 0.775360E-02 -0.383418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140245E-04 -0.835675E-05 -0.112389E-03 + Hartree pot. SCF incomplete : 0.982492E-07 0.230494E-07 -0.116927E-05 + Pulay + GGA : -0.133573E-01 -0.767920E-02 0.384358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.115773E-03 0.660675E-04 0.826511E-03 + atom # 191 + Hellmann-Feynman : -0.570013E-01 -0.413701E-01 0.781660E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429424E-05 0.391000E-04 0.218639E-03 + Hartree pot. SCF incomplete : -0.335112E-06 0.128445E-05 0.261653E-05 + Pulay + GGA : 0.567254E-01 0.405935E-01 -0.783749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.271889E-03 -0.736215E-03 -0.186788E-02 + atom # 192 + Hellmann-Feynman : 0.180567E-01 0.103926E-01 -0.491360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190270E-04 0.982867E-05 -0.224116E-03 + Hartree pot. SCF incomplete : 0.120750E-06 0.270416E-07 0.768460E-06 + Pulay + GGA : -0.178172E-01 -0.102515E-01 0.490658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.258608E-03 0.150993E-03 -0.925366E-03 + atom # 193 + Hellmann-Feynman : -0.371733E-01 -0.214516E-01 0.101849E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156150E-04 -0.101619E-04 -0.227100E-03 + Hartree pot. SCF incomplete : -0.196256E-06 -0.300881E-07 -0.997651E-06 + Pulay + GGA : 0.369817E-01 0.213546E-01 -0.101595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.207385E-03 -0.107231E-03 0.266362E-04 + atom # 194 + Hellmann-Feynman : -0.105794E+00 -0.361469E-01 -0.142661E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180052E-02 0.986282E-03 0.901744E-02 + Hartree pot. SCF incomplete : 0.121096E-06 -0.112858E-05 0.151507E-05 + Pulay + GGA : 0.104354E+00 0.316831E-01 0.143335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.324074E-02 -0.347862E-02 0.764888E-01 + atom # 195 + Hellmann-Feynman : -0.112077E+00 -0.646870E-01 0.250763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.313946E-03 0.178959E-03 0.170108E-02 + Hartree pot. SCF incomplete : 0.288791E-06 -0.163265E-05 -0.153808E-05 + Pulay + GGA : 0.109474E+00 0.632345E-01 -0.258453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.228897E-02 -0.127516E-02 -0.598997E-02 + atom # 196 + Hellmann-Feynman : -0.504251E-01 -0.293360E-01 -0.184286E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113323E-02 -0.634929E-03 -0.741333E-02 + Hartree pot. SCF incomplete : 0.756988E-06 -0.252851E-06 0.159134E-07 + Pulay + GGA : 0.501657E-01 0.291563E-01 0.190402E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.139186E-02 -0.814900E-03 0.537448E-01 + atom # 197 + Hellmann-Feynman : -0.213574E-01 0.270469E-01 0.193934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222959E-03 -0.692218E-04 0.529324E-02 + Hartree pot. SCF incomplete : 0.756663E-07 0.154413E-06 0.105340E-05 + Pulay + GGA : 0.209792E-01 -0.261109E-01 -0.194694E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.601014E-03 0.866919E-03 -0.229929E-02 + atom # 198 + Hellmann-Feynman : 0.853530E-01 0.133071E+00 0.142184E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182985E-03 -0.321626E-03 -0.265171E-02 + Hartree pot. SCF incomplete : 0.196270E-06 0.294721E-07 0.126818E-05 + Pulay + GGA : -0.820931E-01 -0.128899E+00 -0.142894E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.307712E-02 0.385039E-02 -0.736205E-01 + atom # 199 + Hellmann-Feynman : -0.815363E-01 -0.316857E-01 -0.835659E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322649E-05 0.472599E-05 0.484919E-04 + Hartree pot. SCF incomplete : -0.923253E-07 -0.503012E-08 0.162675E-07 + Pulay + GGA : 0.816465E-01 0.317144E-01 0.839307E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.106822E-03 0.334300E-04 0.413237E-03 + atom # 200 + Hellmann-Feynman : 0.191022E-01 0.280111E-01 -0.220690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226869E-04 0.103738E-04 -0.142345E-02 + Hartree pot. SCF incomplete : 0.485980E-07 -0.171066E-07 -0.159725E-05 + Pulay + GGA : -0.176959E-01 -0.277597E-01 0.190445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.142907E-02 0.261825E-03 -0.316694E-01 + atom # 201 + Hellmann-Feynman : -0.326439E-01 0.148235E-02 -0.679873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328017E-05 0.174363E-05 -0.264972E-03 + Hartree pot. SCF incomplete : 0.613836E-07 0.571143E-08 -0.505230E-06 + Pulay + GGA : 0.311653E-01 -0.115314E-02 0.663537E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.147527E-02 0.330959E-03 -0.166014E-01 + atom # 202 + Hellmann-Feynman : -0.574608E-01 0.144808E-01 0.545303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357268E-05 0.175983E-04 0.941233E-04 + Hartree pot. SCF incomplete : -0.166616E-06 -0.106044E-06 -0.236300E-06 + Pulay + GGA : 0.579244E-01 -0.140579E-01 -0.545379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.466998E-03 0.440342E-03 0.176896E-04 + atom # 203 + Hellmann-Feynman : -0.106524E-01 -0.135342E-01 0.438679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832133E-05 -0.171030E-04 0.178368E-03 + Hartree pot. SCF incomplete : -0.218748E-07 0.174564E-06 0.131522E-05 + Pulay + GGA : 0.103395E-01 0.135806E-01 -0.438547E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.304559E-03 0.294322E-04 0.312301E-03 + atom # 204 + Hellmann-Feynman : -0.683388E-01 -0.408101E-01 -0.409266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418054E-05 -0.308139E-05 -0.120050E-03 + Hartree pot. SCF incomplete : 0.114064E-06 -0.913078E-07 -0.100672E-05 + Pulay + GGA : 0.683243E-01 0.409342E-01 0.409672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.185377E-04 0.120963E-03 0.284588E-03 + atom # 205 + Hellmann-Feynman : -0.764533E-01 -0.112961E+00 0.618989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532784E-05 -0.319501E-06 0.242971E-03 + Hartree pot. SCF incomplete : 0.418635E-06 0.110057E-07 -0.345388E-06 + Pulay + GGA : 0.770093E-01 0.113039E+00 -0.621840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.551108E-03 0.775142E-04 -0.260797E-02 + atom # 206 + Hellmann-Feynman : 0.152773E-01 0.638748E-01 -0.476097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288635E-05 -0.438751E-05 -0.228266E-03 + Hartree pot. SCF incomplete : -0.111931E-06 0.811529E-06 0.159649E-05 + Pulay + GGA : -0.153769E-01 -0.634122E-01 0.475432E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : -0.969052E-04 0.458988E-03 -0.892134E-03 + atom # 207 + Hellmann-Feynman : -0.447387E-01 -0.163931E-01 0.191977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196405E-04 0.146718E-04 -0.184275E-03 + Hartree pot. SCF incomplete : 0.750981E-06 -0.690764E-06 -0.219391E-05 + Pulay + GGA : 0.450233E-01 0.160747E-01 -0.191406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.265774E-03 -0.304496E-03 0.384141E-03 + atom # 208 + Hellmann-Feynman : -0.229610E-01 -0.127917E+00 -0.141930E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518151E-04 -0.568269E-03 0.605374E-02 + Hartree pot. SCF incomplete : -0.196913E-06 -0.949320E-06 0.473790E-06 + Pulay + GGA : 0.228827E-01 0.128417E+00 0.142630E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.130321E-03 -0.692589E-04 0.760765E-01 + atom # 209 + Hellmann-Feynman : -0.553864E-01 -0.154251E+00 0.286371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246447E-04 0.530669E-04 0.180685E-02 + Hartree pot. SCF incomplete : 0.990842E-06 -0.282399E-05 0.228920E-06 + Pulay + GGA : 0.558255E-01 0.153218E+00 -0.295728E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.464665E-03 -0.982908E-03 -0.755028E-02 + atom # 210 + Hellmann-Feynman : -0.455065E-02 0.194300E-01 -0.192668E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.704686E-03 0.304980E-03 -0.657930E-02 + Hartree pot. SCF incomplete : -0.492674E-06 -0.221922E-06 -0.110346E-05 + Pulay + GGA : 0.530240E-02 -0.221824E-01 0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.465728E-04 -0.244770E-02 0.544262E-01 + atom # 211 + Hellmann-Feynman : 0.177074E-01 -0.100779E-01 0.193863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113427E-04 -0.254055E-04 0.550702E-02 + Hartree pot. SCF incomplete : 0.224304E-06 -0.170461E-06 0.955013E-06 + Pulay + GGA : -0.175295E-01 0.997230E-02 -0.194539E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : 0.189415E-03 -0.131215E-03 -0.124733E-02 + atom # 212 + Hellmann-Feynman : -0.593618E-01 0.343666E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204728E-03 -0.159072E-03 -0.286342E-02 + Hartree pot. SCF incomplete : 0.132306E-07 0.207221E-07 0.121788E-05 + Pulay + GGA : 0.574492E-01 -0.332624E-01 -0.143517E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.170791E-02 0.945191E-03 -0.706103E-01 + atom # 213 + Hellmann-Feynman : 0.186275E+00 -0.107544E+00 -0.761972E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281479E-04 -0.157281E-04 0.484300E-04 + Hartree pot. SCF incomplete : 0.376364E-06 -0.232770E-06 0.462709E-06 + Pulay + GGA : -0.186388E+00 0.107606E+00 0.768568E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : -0.838513E-04 0.461820E-04 0.708486E-03 + atom # 214 + Hellmann-Feynman : -0.522912E-01 0.421861E-01 -0.144950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379831E-06 -0.975589E-07 -0.144006E-02 + Hartree pot. SCF incomplete : -0.803621E-07 0.203481E-07 -0.114466E-05 + Pulay + GGA : 0.498860E-01 -0.410898E-01 0.119276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.240564E-02 0.109623E-02 -0.271156E-01 + atom # 215 + Hellmann-Feynman : -0.341064E-01 0.196475E-01 -0.805957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.415663E-05 -0.248062E-05 -0.241587E-03 + Hartree pot. SCF incomplete : 0.293258E-07 0.628149E-08 -0.914634E-06 + Pulay + GGA : 0.326067E-01 -0.188124E-01 0.784977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.149546E-02 0.832630E-03 -0.212226E-01 + atom # 216 + Hellmann-Feynman : 0.889066E-01 -0.513116E-01 0.529907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112488E-05 -0.219105E-06 0.120095E-03 + Hartree pot. SCF incomplete : 0.222540E-07 -0.499229E-07 -0.424732E-06 + Pulay + GGA : -0.890898E-01 0.514164E-01 -0.531051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : -0.182131E-03 0.104485E-03 -0.102389E-02 + atom # 217 + Hellmann-Feynman : -0.149366E-01 0.100692E-01 0.447191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142241E-04 0.129357E-04 0.207680E-03 + Hartree pot. SCF incomplete : 0.460096E-07 0.326475E-07 0.107102E-05 + Pulay + GGA : 0.150957E-01 -0.103497E-01 -0.446747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.144942E-03 -0.267549E-03 0.652429E-03 + atom # 218 + Hellmann-Feynman : -0.124616E+00 0.719563E-01 -0.474867E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747884E-05 -0.431620E-05 -0.117886E-03 + Hartree pot. SCF incomplete : -0.171560E-06 0.919111E-07 -0.106316E-05 + Pulay + GGA : 0.124653E+00 -0.719774E-01 0.475360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.444142E-04 -0.253143E-04 0.374409E-03 + atom # 219 + Hellmann-Feynman : 0.218108E-01 -0.126130E-01 0.684350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.574000E-05 0.515433E-05 0.342223E-03 + Hartree pot. SCF incomplete : -0.638369E-06 0.547519E-06 -0.320498E-06 + Pulay + GGA : -0.220202E-01 0.127576E-01 -0.690723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.215761E-03 0.150352E-03 -0.603065E-02 + atom # 220 + Hellmann-Feynman : 0.677267E-01 0.602588E-01 -0.518752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202715E-04 0.859630E-05 -0.263701E-03 + Hartree pot. SCF incomplete : 0.190407E-06 0.489930E-06 0.230939E-05 + Pulay + GGA : -0.670101E-01 -0.591941E-01 0.518393E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.696474E-03 0.107382E-02 -0.620849E-03 + atom # 221 + Hellmann-Feynman : -0.407473E-01 0.235606E-01 0.138303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237254E-05 -0.188045E-05 -0.177562E-03 + Hartree pot. SCF incomplete : -0.828437E-07 0.515354E-07 -0.151262E-05 + Pulay + GGA : 0.409570E-01 -0.236624E-01 -0.137506E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.212029E-03 -0.103657E-03 0.617762E-03 + atom # 222 + Hellmann-Feynman : -0.122710E-01 0.687583E-02 -0.143156E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178766E-03 0.146618E-03 0.564089E-02 + Hartree pot. SCF incomplete : -0.296583E-06 0.180720E-06 0.231837E-05 + Pulay + GGA : 0.130936E-01 -0.735562E-02 0.143858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.643549E-03 -0.332995E-03 0.758606E-01 + atom # 223 + Hellmann-Feynman : -0.401321E-01 -0.116007E+00 0.245170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.950846E-04 -0.117313E-03 0.210308E-02 + Hartree pot. SCF incomplete : 0.356475E-06 -0.577524E-06 -0.714337E-06 + Pulay + GGA : 0.410635E-01 0.118002E+00 -0.258307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.836683E-03 0.187698E-02 -0.110352E-01 + atom # 224 + Hellmann-Feynman : 0.402732E-01 -0.234124E-01 -0.175622E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514077E-03 0.308136E-03 -0.658764E-02 + Hartree pot. SCF incomplete : 0.182333E-05 -0.352649E-06 0.293269E-05 + Pulay + GGA : -0.385682E-01 0.224447E-01 0.181440E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.119269E-02 -0.659899E-03 0.516020E-01 + atom # 225 + Hellmann-Feynman : 0.165483E-04 0.206552E-01 0.193865E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454201E-07 -0.569071E-05 0.550722E-02 + Hartree pot. SCF incomplete : -0.477872E-07 0.197370E-06 0.103185E-05 + Pulay + GGA : -0.154937E-04 -0.204527E-01 -0.194540E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.105230E-05 0.196973E-03 -0.124408E-02 + atom # 226 + Hellmann-Feynman : -0.197863E+00 -0.114108E+00 0.141706E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118897E-03 0.274340E-04 -0.334119E-02 + Hartree pot. SCF incomplete : -0.164705E-06 -0.536653E-08 0.113087E-05 + Pulay + GGA : 0.191795E+00 0.110600E+00 -0.142410E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.594960E-02 -0.348002E-02 -0.737568E-01 + atom # 227 + Hellmann-Feynman : -0.148090E-04 0.215113E+00 -0.761928E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360665E-08 0.329784E-04 0.487809E-04 + Hartree pot. SCF incomplete : 0.205083E-07 0.460442E-06 0.308070E-06 + Pulay + GGA : 0.149793E-04 -0.215245E+00 0.768541E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.187198E-06 -0.992175E-04 0.710412E-03 + atom # 228 + Hellmann-Feynman : 0.180449E-04 -0.207024E-04 -0.300361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154006E-08 -0.993350E-07 -0.140872E-02 + Hartree pot. SCF incomplete : -0.241328E-07 -0.392229E-07 -0.194290E-05 + Pulay + GGA : -0.167872E-04 -0.241347E-04 0.269354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.123201E-05 -0.449756E-04 -0.324176E-01 + atom # 229 + Hellmann-Feynman : 0.514247E-01 0.296477E-01 -0.774882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154287E-04 -0.883102E-05 -0.271397E-03 + Hartree pot. SCF incomplete : -0.250709E-07 -0.369207E-07 -0.484873E-06 + Pulay + GGA : -0.508229E-01 -0.293329E-01 0.757089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : 0.586366E-03 0.305892E-03 -0.180646E-01 + atom # 230 + Hellmann-Feynman : -0.224077E-05 0.102605E+00 0.529967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.865525E-08 0.615751E-06 0.120042E-03 + Hartree pot. SCF incomplete : 0.158779E-08 0.905130E-07 -0.382039E-06 + Pulay + GGA : 0.251453E-05 -0.102814E+00 -0.531109E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.266693E-06 -0.208443E-03 -0.102230E-02 + atom # 231 + Hellmann-Feynman : 0.123290E-05 -0.480911E-06 0.487871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843861E-08 0.454465E-06 0.222656E-03 + Hartree pot. SCF incomplete : 0.851215E-07 0.145772E-07 0.948878E-06 + Pulay + GGA : -0.109094E-05 -0.189798E-05 -0.486825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.235516E-06 -0.190985E-05 0.126938E-02 + atom # 232 + Hellmann-Feynman : 0.128960E+00 0.744684E-01 -0.444316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.635469E-06 0.111164E-07 -0.114338E-03 + Hartree pot. SCF incomplete : -0.890636E-07 -0.100932E-06 -0.112873E-05 + Pulay + GGA : -0.128859E+00 -0.744090E-01 0.444795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.101366E-03 0.593043E-04 0.363267E-03 + atom # 233 + Hellmann-Feynman : -0.105430E-05 0.251904E-01 0.684346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.612711E-08 -0.537192E-05 0.341965E-03 + Hartree pot. SCF incomplete : 0.611338E-06 0.515051E-06 0.117610E-05 + Pulay + GGA : -0.150106E-05 -0.254026E-01 -0.690719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.193789E-05 -0.217025E-03 -0.602957E-02 + atom # 234 + Hellmann-Feynman : -0.828828E-05 -0.105501E-05 -0.575489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554053E-08 -0.339110E-06 -0.292504E-03 + Hartree pot. SCF incomplete : 0.555104E-06 -0.185729E-06 0.205123E-05 + Pulay + GGA : 0.728681E-05 0.124449E-05 0.576279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.440820E-06 -0.335356E-06 0.499364E-03 + atom # 235 + Hellmann-Feynman : 0.170718E+00 0.986101E-01 0.155872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200490E-04 0.111431E-04 -0.149934E-03 + Hartree pot. SCF incomplete : -0.659509E-07 0.535057E-06 -0.211633E-05 + Pulay + GGA : -0.171206E+00 -0.988765E-01 -0.158107E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.468005E-03 -0.254767E-03 -0.238771E-02 + atom # 236 + Hellmann-Feynman : -0.485415E-04 -0.141757E-01 -0.143155E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694488E-06 -0.166144E-03 0.563446E-02 + Hartree pot. SCF incomplete : -0.970622E-06 -0.119258E-05 0.175261E-05 + Pulay + GGA : 0.375632E-04 0.151518E-01 0.143858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.126434E-04 0.808721E-03 0.758639E-01 + atom # 237 + Hellmann-Feynman : 0.111501E-04 -0.137337E-03 0.191263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.886774E-07 0.275175E-05 0.194276E-02 + Hartree pot. SCF incomplete : -0.220226E-05 0.441761E-06 -0.188151E-06 + Pulay + GGA : -0.134568E-04 0.167408E-03 -0.204646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.459765E-05 0.332640E-04 -0.114410E-01 + atom # 238 + Hellmann-Feynman : 0.762984E-01 0.438283E-01 -0.189577E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120341E-03 0.846551E-04 -0.643834E-02 + Hartree pot. SCF incomplete : 0.438315E-06 -0.237221E-06 0.494490E-06 + Pulay + GGA : -0.774321E-01 -0.445079E-01 0.195367E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.101288E-02 -0.595172E-03 0.514567E-01 + atom # 239 + Hellmann-Feynman : 0.126295E-01 -0.317962E-01 0.193931E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155233E-03 -0.186548E-03 0.529345E-02 + Hartree pot. SCF incomplete : 0.123040E-06 0.375463E-08 0.110318E-05 + Pulay + GGA : -0.120039E-01 0.309950E-01 -0.194690E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.470441E-03 -0.987740E-03 -0.229855E-02 + atom # 240 + Hellmann-Feynman : -0.132091E-04 -0.683917E-01 0.142838E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107863E-10 0.195322E-03 -0.286408E-02 + Hartree pot. SCF incomplete : 0.747340E-07 -0.306244E-07 0.139321E-05 + Pulay + GGA : 0.129455E-04 0.661832E-01 -0.143516E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.188896E-06 -0.201323E-02 -0.706152E-01 + atom # 241 + Hellmann-Feynman : -0.682161E-01 -0.548109E-01 -0.835610E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193876E-05 -0.445669E-05 0.480963E-04 + Hartree pot. SCF incomplete : -0.414407E-07 -0.494526E-07 0.132504E-07 + Pulay + GGA : 0.683010E-01 0.548874E-01 0.839268E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.868377E-04 0.719332E-04 0.413914E-03 + atom # 242 + Hellmann-Feynman : 0.103367E-01 -0.663419E-01 -0.144904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159305E-06 -0.462584E-06 -0.144004E-02 + Hartree pot. SCF incomplete : 0.323923E-07 -0.478793E-07 -0.123738E-05 + Pulay + GGA : -0.105545E-01 0.636484E-01 0.119232E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.217939E-03 -0.269401E-02 -0.271134E-01 + atom # 243 + Hellmann-Feynman : 0.507572E-05 -0.393516E-01 -0.805945E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138779E-08 0.529603E-05 -0.241601E-03 + Hartree pot. SCF incomplete : 0.657258E-07 -0.212602E-07 -0.100271E-05 + Pulay + GGA : -0.433223E-05 0.375903E-01 0.784967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.807828E-06 -0.175610E-02 -0.212210E-01 + atom # 244 + Hellmann-Feynman : -0.162171E-01 -0.570420E-01 0.545297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167580E-04 -0.651614E-05 0.934110E-04 + Hartree pot. SCF incomplete : -0.107137E-06 -0.124440E-06 0.176691E-06 + Pulay + GGA : 0.168151E-01 0.572349E-01 -0.545375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.614614E-03 0.186269E-03 0.156890E-04 + atom # 245 + Hellmann-Feynman : 0.119868E-02 -0.180014E-01 0.447180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406744E-05 -0.181296E-04 0.207512E-03 + Hartree pot. SCF incomplete : 0.945710E-07 -0.249981E-07 0.117469E-05 + Pulay + GGA : -0.136230E-02 0.182803E-01 -0.446734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.159459E-03 0.260795E-03 0.654120E-03 + atom # 246 + Hellmann-Feynman : 0.801366E-05 -0.143917E+00 -0.474845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431510E-08 0.835742E-05 -0.118368E-03 + Hartree pot. SCF incomplete : 0.368915E-08 -0.139352E-06 -0.110368E-05 + Pulay + GGA : -0.779710E-05 0.143960E+00 0.475340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.224564E-06 0.518417E-04 0.375780E-03 + atom # 247 + Hellmann-Feynman : -0.136140E+00 -0.963081E-02 0.619033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327519E-05 -0.348853E-05 0.242135E-03 + Hartree pot. SCF incomplete : 0.428994E-06 -0.148219E-05 0.210927E-05 + Pulay + GGA : 0.136466E+00 0.101184E-01 -0.621883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.323316E-03 0.482588E-03 -0.260609E-02 + atom # 248 + Hellmann-Feynman : 0.860020E-01 0.285253E-01 -0.518782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230570E-05 -0.230622E-04 -0.264325E-03 + Hartree pot. SCF incomplete : 0.683594E-06 -0.724168E-07 0.178377E-05 + Pulay + GGA : -0.847271E-01 -0.284292E-01 0.518425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.127326E-02 0.729211E-04 -0.619671E-03 + atom # 249 + Hellmann-Feynman : -0.109747E-05 -0.470474E-01 0.138285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297217E-09 0.218985E-05 -0.178892E-03 + Hartree pot. SCF incomplete : -0.437839E-06 -0.630573E-06 -0.121236E-05 + Pulay + GGA : 0.944643E-06 0.473003E-01 -0.137486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.590967E-06 0.254459E-03 0.618933E-03 + atom # 250 + Hellmann-Feynman : -0.122152E+00 0.440437E-01 -0.141929E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.558365E-03 0.301073E-03 0.604326E-02 + Hartree pot. SCF incomplete : -0.105947E-05 0.366628E-06 0.158564E-05 + Pulay + GGA : 0.122499E+00 -0.443309E-01 0.142629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.212159E-03 0.142624E-04 0.760996E-01 + atom # 251 + Hellmann-Feynman : -0.120530E+00 0.231833E-01 0.245134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151903E-03 -0.214664E-04 0.210173E-02 + Hartree pot. SCF incomplete : -0.201011E-05 0.152518E-05 -0.848905E-06 + Pulay + GGA : 0.122705E+00 -0.233175E-01 -0.258285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.202063E-02 -0.154083E-03 -0.110497E-01 + atom # 252 + Hellmann-Feynman : 0.611042E-04 0.463277E-01 -0.175623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493477E-06 -0.571742E-03 -0.658732E-02 + Hartree pot. SCF incomplete : -0.111407E-07 0.142920E-05 0.127668E-05 + Pulay + GGA : -0.282335E-04 -0.443862E-01 0.181441E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.333530E-04 0.137111E-02 0.515921E-01 + atom # 253 + Hellmann-Feynman : 0.203855E-05 -0.599110E-01 0.200339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106796E-07 -0.101000E-03 0.532589E-02 + Hartree pot. SCF incomplete : -0.648136E-07 -0.200177E-06 0.137257E-05 + Pulay + GGA : -0.229162E-05 0.573571E-01 -0.200886E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.328566E-06 -0.265517E-02 -0.137501E-03 + atom # 254 + Hellmann-Feynman : -0.157863E+00 0.755462E-02 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334610E-03 -0.589238E-04 -0.265200E-02 + Hartree pot. SCF incomplete : -0.100742E-08 -0.713706E-07 0.130724E-05 + Pulay + GGA : 0.152619E+00 -0.681395E-02 -0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.490963E-02 0.681677E-03 -0.736168E-01 + atom # 255 + Hellmann-Feynman : -0.305004E-05 -0.827936E-01 -0.126931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367752E-09 -0.114566E-04 0.438514E-04 + Hartree pot. SCF incomplete : -0.276357E-07 -0.654313E-07 0.831285E-08 + Pulay + GGA : 0.254011E-05 0.827624E-01 0.127394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.537198E-06 -0.427589E-04 0.507099E-03 + atom # 256 + Hellmann-Feynman : -0.244882E-05 0.325333E-01 -0.188279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.423754E-08 0.157350E-05 -0.140995E-02 + Hartree pot. SCF incomplete : 0.701027E-07 0.114889E-06 -0.144738E-05 + Pulay + GGA : 0.202786E-05 -0.301172E-01 0.161374E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.346617E-06 0.241780E-02 -0.283163E-01 + atom # 257 + Hellmann-Feynman : 0.150348E-01 -0.290357E-01 -0.679899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320683E-05 0.189236E-05 -0.264861E-03 + Hartree pot. SCF incomplete : 0.516754E-08 0.292260E-07 -0.519889E-06 + Pulay + GGA : -0.146074E-01 0.275437E-01 0.663563E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.424220E-03 -0.149005E-02 -0.166019E-01 + atom # 258 + Hellmann-Feynman : 0.353496E-05 -0.593051E-01 0.414324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127990E-09 -0.191654E-04 0.723382E-04 + Hartree pot. SCF incomplete : -0.187948E-07 -0.175363E-07 0.273796E-07 + Pulay + GGA : -0.337458E-05 0.591820E-01 -0.414041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.141714E-06 -0.142339E-03 0.355756E-03 + atom # 259 + Hellmann-Feynman : 0.743884E-05 0.397791E-01 0.437637E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946830E-08 0.205886E-04 0.201180E-03 + Hartree pot. SCF incomplete : 0.832762E-07 -0.218423E-07 0.118487E-05 + Pulay + GGA : -0.707045E-05 -0.401089E-01 -0.437121E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.442198E-06 -0.309306E-03 0.718520E-03 + atom # 260 + Hellmann-Feynman : 0.695483E-01 -0.387340E-01 -0.409290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436427E-05 -0.256737E-05 -0.120237E-03 + Hartree pot. SCF incomplete : 0.901736E-07 0.145788E-06 -0.116987E-05 + Pulay + GGA : -0.696472E-01 0.386609E-01 0.409693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.944105E-04 -0.755839E-04 0.282351E-03 + atom # 261 + Hellmann-Feynman : -0.298806E-05 -0.703693E-02 0.600812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590201E-08 -0.271715E-04 0.364044E-03 + Hartree pot. SCF incomplete : -0.587182E-06 0.152485E-05 0.115057E-05 + Pulay + GGA : 0.216027E-05 0.793768E-02 -0.604435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.142087E-05 0.875102E-03 -0.325842E-02 + atom # 262 + Hellmann-Feynman : 0.673769E-05 -0.451174E-01 -0.443200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.618269E-08 -0.703385E-05 -0.289137E-03 + Hartree pot. SCF incomplete : 0.154141E-06 -0.107355E-06 0.138082E-05 + Pulay + GGA : -0.750498E-05 0.449688E-01 0.445180E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.606974E-06 -0.155774E-03 0.169209E-02 + atom # 263 + Hellmann-Feynman : 0.366262E-01 -0.304449E-01 0.191981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393555E-05 -0.256000E-04 -0.185011E-03 + Hartree pot. SCF incomplete : 0.372173E-06 0.105290E-05 -0.250580E-05 + Pulay + GGA : -0.364791E-01 0.308740E-01 -0.191409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.143485E-03 0.404556E-03 0.384692E-03 + atom # 264 + Hellmann-Feynman : -0.894011E-05 -0.136409E+00 -0.142709E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269920E-06 -0.246239E-03 0.605599E-02 + Hartree pot. SCF incomplete : -0.194617E-06 -0.191795E-06 0.502987E-06 + Pulay + GGA : -0.205907E-04 0.136760E+00 0.143407E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.294555E-04 0.104609E-03 0.758544E-01 + atom # 265 + Hellmann-Feynman : -0.112978E-04 -0.174413E-01 0.182542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107632E-06 0.678868E-04 0.200794E-02 + Hartree pot. SCF incomplete : -0.749154E-06 0.637013E-06 -0.143630E-05 + Pulay + GGA : 0.605792E-05 0.187770E-01 -0.192387E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.609665E-05 0.140424E-02 -0.783794E-02 + atom # 266 + Hellmann-Feynman : -0.145493E-01 -0.138224E-01 -0.192672E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.994224E-04 -0.736640E-03 -0.657071E-02 + Hartree pot. SCF incomplete : -0.243187E-06 -0.105446E-05 -0.714549E-06 + Pulay + GGA : 0.165755E-01 0.158270E-01 0.198768E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.212542E-02 0.126690E-02 0.543861E-01 + atom # 267 + Hellmann-Feynman : -0.183256E-01 -0.104582E-01 0.182922E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117163E-03 -0.863053E-04 0.541978E-02 + Hartree pot. SCF incomplete : 0.150231E-08 -0.594566E-07 0.592683E-06 + Pulay + GGA : 0.184519E-01 0.105277E-01 -0.183879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.916690E-05 -0.167892E-04 -0.415159E-02 + atom # 268 + Hellmann-Feynman : 0.360076E-05 -0.448687E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138048E-07 -0.274829E-03 -0.284314E-02 + Hartree pot. SCF incomplete : -0.840410E-07 0.235925E-07 0.178041E-05 + Pulay + GGA : -0.318347E-05 0.437872E-01 -0.145381E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : 0.319443E-06 -0.135629E-02 -0.625429E-01 + atom # 269 + Hellmann-Feynman : 0.610455E-02 0.354452E-02 -0.100091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131560E-04 0.801868E-05 0.602599E-04 + Hartree pot. SCF incomplete : 0.121785E-06 -0.323641E-08 0.131604E-06 + Pulay + GGA : -0.620746E-02 -0.360948E-02 0.100342E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.896335E-04 -0.569401E-04 0.310810E-03 + atom # 270 + Hellmann-Feynman : 0.376772E-01 -0.305251E-01 -0.244724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105215E-04 -0.184347E-04 -0.141479E-02 + Hartree pot. SCF incomplete : 0.207540E-06 0.151716E-06 -0.146684E-05 + Pulay + GGA : -0.354293E-01 0.292684E-01 0.215381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.223759E-02 -0.127498E-02 -0.307596E-01 + atom # 271 + Hellmann-Feynman : 0.388164E-05 -0.659489E-01 -0.664138E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533088E-09 -0.498178E-05 -0.277226E-03 + Hartree pot. SCF incomplete : -0.879404E-07 -0.839834E-08 -0.499519E-06 + Pulay + GGA : -0.364428E-05 0.649731E-01 0.648897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : 0.149959E-06 -0.980864E-03 -0.155186E-01 + atom # 272 + Hellmann-Feynman : -0.863305E-01 -0.498304E-01 0.422010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500413E-05 -0.324303E-05 0.683780E-04 + Hartree pot. SCF incomplete : -0.882998E-07 -0.800837E-07 0.424471E-06 + Pulay + GGA : 0.861383E-01 0.497178E-01 -0.421245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.197315E-03 -0.115919E-03 0.833589E-03 + atom # 273 + Hellmann-Feynman : 0.897520E-02 -0.541092E-01 0.456179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346956E-05 -0.232699E-04 0.197639E-03 + Hartree pot. SCF incomplete : 0.971717E-07 0.620460E-07 0.122284E-05 + Pulay + GGA : -0.895853E-02 0.544399E-01 -0.455821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.132997E-04 0.307557E-03 0.556368E-03 + atom # 274 + Hellmann-Feynman : -0.142772E-04 -0.165388E-01 -0.379404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234872E-08 0.217119E-04 -0.121114E-03 + Hartree pot. SCF incomplete : -0.605401E-07 0.212248E-06 -0.117930E-05 + Pulay + GGA : 0.139722E-04 0.163307E-01 0.380319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.367888E-06 -0.186190E-03 0.792731E-03 + atom # 275 + Hellmann-Feynman : 0.108528E-02 0.622621E-03 0.638726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496724E-06 0.115164E-05 0.351114E-03 + Hartree pot. SCF incomplete : -0.643664E-06 0.420674E-07 0.992001E-06 + Pulay + GGA : -0.119321E-02 -0.665383E-03 -0.642494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.109065E-03 -0.415679E-04 -0.341574E-02 + atom # 276 + Hellmann-Feynman : 0.622458E-02 -0.277183E-01 -0.397180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148158E-04 -0.505449E-06 -0.234335E-03 + Hartree pot. SCF incomplete : 0.142899E-06 -0.310578E-06 0.105530E-05 + Pulay + GGA : -0.593757E-02 0.277079E-01 0.398070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.272337E-03 -0.111364E-04 0.656530E-03 + atom # 277 + Hellmann-Feynman : 0.621209E-05 -0.302471E-01 0.953283E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.774190E-09 0.935117E-05 -0.181451E-03 + Hartree pot. SCF incomplete : -0.431493E-07 0.937550E-06 -0.178560E-05 + Pulay + GGA : -0.628848E-05 0.305582E-01 -0.949592E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.120316E-06 0.321398E-03 0.185881E-03 + atom # 278 + Hellmann-Feynman : -0.581385E-01 -0.336547E-01 -0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410171E-03 -0.197898E-03 0.575213E-02 + Hartree pot. SCF incomplete : -0.390957E-06 0.629708E-07 -0.961781E-07 + Pulay + GGA : 0.567145E-01 0.328642E-01 0.145307E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.183458E-02 -0.988322E-03 0.755109E-01 + atom # 279 + Hellmann-Feynman : -0.729254E-01 -0.436357E-01 0.258336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604035E-04 0.189979E-04 0.205699E-02 + Hartree pot. SCF incomplete : 0.598971E-07 -0.640867E-07 -0.899628E-06 + Pulay + GGA : 0.726657E-01 0.441314E-01 -0.269732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.320069E-03 0.514614E-03 -0.934014E-02 + atom # 280 + Hellmann-Feynman : 0.503807E-04 -0.294478E-01 -0.180085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407306E-06 -0.196777E-03 -0.650377E-02 + Hartree pot. SCF incomplete : 0.642620E-06 -0.175903E-05 -0.667293E-06 + Pulay + GGA : -0.280628E-04 0.299665E-01 0.185958E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.233679E-04 0.320157E-03 0.522260E-01 + atom # 281 + Hellmann-Feynman : -0.520304E-01 0.302069E-01 0.200338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713916E-04 0.224034E-04 0.532584E-02 + Hartree pot. SCF incomplete : -0.243738E-06 0.184717E-07 0.145666E-05 + Pulay + GGA : 0.498206E-01 -0.289346E-01 -0.200884E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.228142E-02 0.129464E-02 -0.140705E-03 + atom # 282 + Hellmann-Feynman : -0.389523E-01 0.225485E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202663E-03 0.759874E-04 -0.284289E-02 + Hartree pot. SCF incomplete : -0.884983E-07 0.221304E-07 0.186173E-05 + Pulay + GGA : 0.380140E-01 -0.220100E-01 -0.145381E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.114103E-02 0.614559E-03 -0.625429E-01 + atom # 283 + Hellmann-Feynman : -0.716921E-01 0.414013E-01 -0.126965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103858E-04 0.664263E-05 0.442769E-04 + Hartree pot. SCF incomplete : -0.117921E-06 0.270140E-07 0.102072E-06 + Pulay + GGA : 0.716696E-01 -0.413897E-01 0.127424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.329936E-04 0.182883E-04 0.503667E-03 + atom # 284 + Hellmann-Feynman : -0.758228E-02 0.479109E-01 -0.244668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210961E-04 -0.288618E-07 -0.141471E-02 + Hartree pot. SCF incomplete : 0.194352E-06 0.141054E-06 -0.160406E-05 + Pulay + GGA : 0.765444E-02 -0.453982E-01 0.215325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.512526E-04 0.251279E-02 -0.307596E-01 + atom # 285 + Hellmann-Feynman : -0.570993E-01 0.329528E-01 -0.664122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413342E-05 0.250262E-05 -0.277319E-03 + Hartree pot. SCF incomplete : -0.434084E-07 0.417083E-08 -0.481255E-06 + Pulay + GGA : 0.562801E-01 -0.325108E-01 0.648882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.823358E-03 0.444499E-03 -0.155186E-01 + atom # 286 + Hellmann-Feynman : -0.513596E-01 0.296714E-01 0.414337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164654E-04 0.956520E-05 0.727707E-04 + Hartree pot. SCF incomplete : -0.281343E-07 0.116079E-07 -0.283349E-06 + Pulay + GGA : 0.512515E-01 -0.296064E-01 -0.414054E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.124632E-03 0.746334E-04 0.355787E-03 + atom # 287 + Hellmann-Feynman : -0.423497E-01 0.348293E-01 0.456200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221079E-04 0.928301E-05 0.197731E-03 + Hartree pot. SCF incomplete : 0.437963E-07 0.152129E-06 0.120462E-05 + Pulay + GGA : 0.426472E-01 -0.349830E-01 -0.455841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.275428E-03 -0.144233E-03 0.558378E-03 + atom # 288 + Hellmann-Feynman : -0.143314E-01 0.830325E-02 -0.379417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191716E-04 -0.111329E-04 -0.121270E-03 + Hartree pot. SCF incomplete : 0.192361E-06 -0.750777E-07 -0.113986E-05 + Pulay + GGA : 0.141513E-01 -0.819811E-02 0.380330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : -0.160702E-03 0.939301E-04 0.790599E-03 + atom # 289 + Hellmann-Feynman : -0.607015E-02 0.350372E-02 0.600813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250544E-04 0.147388E-04 0.363440E-03 + Hartree pot. SCF incomplete : 0.144133E-05 -0.124327E-05 0.121267E-05 + Pulay + GGA : 0.682617E-02 -0.390915E-02 -0.604442E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.732410E-03 -0.391932E-03 -0.326500E-02 + atom # 290 + Hellmann-Feynman : -0.209097E-01 0.192872E-01 -0.397171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705293E-05 -0.141436E-04 -0.234617E-03 + Hartree pot. SCF incomplete : -0.279451E-06 0.325745E-06 0.115701E-05 + Pulay + GGA : 0.210407E-01 -0.190250E-01 0.398062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.123673E-03 0.248414E-03 0.657470E-03 + atom # 291 + Hellmann-Feynman : -0.262305E-01 0.151358E-01 0.953067E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842947E-05 -0.548570E-05 -0.181525E-03 + Hartree pot. SCF incomplete : 0.648986E-06 -0.616708E-06 -0.156699E-05 + Pulay + GGA : 0.264880E-01 -0.152663E-01 -0.949377E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.266537E-03 -0.136588E-03 0.185839E-03 + atom # 292 + Hellmann-Feynman : -0.118098E+00 0.680589E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249829E-03 0.182681E-03 0.605424E-02 + Hartree pot. SCF incomplete : 0.154730E-06 -0.615803E-07 0.645118E-07 + Pulay + GGA : 0.118377E+00 -0.682342E-01 0.143406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.293406E-04 0.731594E-05 0.758392E-01 + atom # 293 + Hellmann-Feynman : -0.741824E-01 -0.413675E-01 0.258355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168054E-04 -0.590606E-04 0.205654E-02 + Hartree pot. SCF incomplete : 0.231575E-06 0.897449E-06 -0.985264E-06 + Pulay + GGA : 0.744520E-01 0.409348E-01 -0.269756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : 0.253030E-03 -0.490810E-03 -0.934580E-02 + atom # 294 + Hellmann-Feynman : -0.253264E-01 0.144680E-01 -0.180087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185926E-03 0.125019E-03 -0.650382E-02 + Hartree pot. SCF incomplete : -0.130749E-05 0.118949E-05 -0.732024E-06 + Pulay + GGA : 0.258188E-01 -0.147586E-01 0.185962E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.305136E-03 -0.164361E-03 0.522521E-01 + atom # 295 + Hellmann-Feynman : -0.339512E-01 0.520137E-02 0.193937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.678737E-04 0.199365E-03 0.529323E-02 + Hartree pot. SCF incomplete : -0.132390E-06 -0.115207E-06 0.100157E-05 + Pulay + GGA : 0.329493E-01 -0.534749E-02 -0.194696E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.106989E-02 0.531337E-04 -0.229604E-02 + atom # 296 + Hellmann-Feynman : -0.724535E-01 -0.140278E+00 0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151697E-03 0.257759E-03 -0.265170E-02 + Hartree pot. SCF incomplete : 0.962182E-08 -0.325694E-07 0.135588E-05 + Pulay + GGA : 0.704719E-01 0.135365E+00 -0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.182981E-02 -0.465549E-02 -0.736159E-01 + atom # 297 + Hellmann-Feynman : -0.133268E-01 0.864941E-01 -0.835210E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552009E-05 0.126358E-05 0.486994E-04 + Hartree pot. SCF incomplete : -0.597079E-07 0.759368E-07 -0.293232E-08 + Pulay + GGA : 0.133548E-01 -0.866087E-01 0.838858E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.223891E-04 -0.113313E-03 0.413488E-03 + atom # 298 + Hellmann-Feynman : 0.281730E-01 -0.162626E-01 -0.188259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133353E-05 -0.920309E-06 -0.141006E-02 + Hartree pot. SCF incomplete : 0.170868E-06 -0.666818E-07 -0.147655E-05 + Pulay + GGA : -0.260437E-01 0.149888E-01 0.161354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.213082E-02 -0.127480E-02 -0.283165E-01 + atom # 299 + Hellmann-Feynman : -0.176117E-01 0.275043E-01 -0.679913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.930199E-07 -0.354582E-05 -0.265000E-03 + Hartree pot. SCF incomplete : 0.256865E-07 -0.508126E-07 -0.461776E-06 + Pulay + GGA : 0.165606E-01 -0.264356E-01 0.663576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.105103E-02 0.106509E-02 -0.166019E-01 + atom # 300 + Hellmann-Feynman : -0.412495E-01 0.425513E-01 0.545313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132768E-04 -0.114453E-04 0.946041E-04 + Hartree pot. SCF incomplete : -0.407079E-07 0.195159E-06 -0.286327E-06 + Pulay + GGA : 0.411180E-01 -0.431638E-01 -0.545389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.144875E-03 -0.623753E-03 0.179076E-04 + atom # 301 + Hellmann-Feynman : 0.344628E-01 -0.198920E-01 0.437631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178054E-04 -0.967352E-05 0.200319E-03 + Hartree pot. SCF incomplete : 0.310090E-07 0.577117E-09 0.112653E-05 + Pulay + GGA : -0.347468E-01 0.200568E-01 -0.437114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : -0.266099E-03 0.155090E-03 0.718740E-03 + atom # 302 + Hellmann-Feynman : 0.122298E-02 0.796235E-01 -0.409290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357637E-06 0.488689E-05 -0.119527E-03 + Hartree pot. SCF incomplete : 0.171616E-06 0.326783E-07 -0.994254E-06 + Pulay + GGA : -0.133546E-02 -0.796713E-01 0.409693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.111952E-03 -0.428610E-04 0.282382E-03 + atom # 303 + Hellmann-Feynman : 0.596550E-01 0.122691E+00 0.619070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228529E-05 0.708360E-05 0.244266E-03 + Hartree pot. SCF incomplete : -0.273928E-06 -0.676639E-06 -0.394646E-06 + Pulay + GGA : -0.594184E-01 -0.123178E+00 -0.621920E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.234034E-03 -0.480786E-03 -0.260531E-02 + atom # 304 + Hellmann-Feynman : -0.391022E-01 0.226042E-01 -0.443222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501084E-05 0.255683E-05 -0.289326E-03 + Hartree pot. SCF incomplete : -0.277039E-06 0.321152E-06 0.161763E-05 + Pulay + GGA : 0.389671E-01 -0.225181E-01 0.445203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : -0.140337E-03 0.889967E-04 0.169352E-02 + atom # 305 + Hellmann-Feynman : -0.809599E-02 0.470080E-01 0.191969E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232330E-04 0.904078E-05 -0.184351E-03 + Hartree pot. SCF incomplete : 0.813335E-06 -0.118635E-06 -0.197106E-05 + Pulay + GGA : 0.852912E-02 -0.470672E-01 -0.191398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.410707E-03 -0.503500E-04 0.384454E-03 + atom # 306 + Hellmann-Feynman : 0.991220E-01 0.836826E-01 -0.141927E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500294E-03 0.388025E-03 0.603218E-02 + Hartree pot. SCF incomplete : 0.111103E-05 0.490075E-06 0.821955E-06 + Pulay + GGA : -0.995969E-01 -0.838626E-01 0.142627E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.265260E-04 0.208587E-03 0.760793E-01 + atom # 307 + Hellmann-Feynman : -0.151251E-01 0.863485E-02 0.182539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.567289E-04 -0.326771E-04 0.200848E-02 + Hartree pot. SCF incomplete : 0.118149E-05 -0.529908E-06 -0.136717E-05 + Pulay + GGA : 0.162342E-01 -0.924106E-02 -0.192390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.116698E-02 -0.639418E-03 -0.784371E-02 + atom # 308 + Hellmann-Feynman : -0.191481E-01 -0.587495E-02 -0.192671E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.601603E-03 0.476180E-03 -0.657255E-02 + Hartree pot. SCF incomplete : -0.134009E-06 0.743082E-06 -0.554766E-06 + Pulay + GGA : 0.219165E-01 0.663308E-02 0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.216666E-02 0.123505E-02 0.544094E-01 + atom # 309 + Hellmann-Feynman : -0.159672E+00 -0.920057E-01 0.187062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258040E-03 0.130095E-03 0.537249E-02 + Hartree pot. SCF incomplete : -0.454447E-06 -0.299896E-06 0.469882E-06 + Pulay + GGA : 0.153968E+00 0.887104E-01 -0.188132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.544643E-02 -0.316552E-02 -0.533050E-02 + atom # 310 + Hellmann-Feynman : -0.103741E+00 -0.116777E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542288E-03 0.319817E-03 -0.184577E-02 + Hartree pot. SCF incomplete : 0.205453E-06 0.229363E-06 0.188149E-05 + Pulay + GGA : 0.100389E+00 0.112094E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.280942E-02 -0.436215E-02 -0.660689E-01 + atom # 311 + Hellmann-Feynman : -0.429024E-01 -0.247674E-01 -0.783719E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516646E-05 0.364779E-05 0.510787E-04 + Hartree pot. SCF incomplete : -0.220424E-06 -0.996271E-07 0.179138E-06 + Pulay + GGA : 0.429782E-01 0.248080E-01 0.781239E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.807300E-04 0.441981E-04 -0.196758E-03 + atom # 312 + Hellmann-Feynman : -0.626927E-01 0.242456E-01 -0.144962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225008E-06 0.223558E-06 -0.144003E-02 + Hartree pot. SCF incomplete : 0.279729E-07 0.288211E-07 -0.115665E-05 + Pulay + GGA : 0.605029E-01 -0.227737E-01 0.119288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.219001E-02 0.147208E-02 -0.271156E-01 + atom # 313 + Hellmann-Feynman : -0.585132E-01 -0.443732E-01 -0.718600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597831E-05 0.190251E-05 -0.272506E-03 + Hartree pot. SCF incomplete : -0.894519E-07 -0.677324E-07 -0.486488E-06 + Pulay + GGA : 0.567189E-01 0.448942E-01 0.699822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.178842E-02 0.522807E-03 -0.190516E-01 + atom # 314 + Hellmann-Feynman : -0.784531E-01 -0.452598E-01 0.569225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117207E-05 0.649999E-06 0.985608E-04 + Hartree pot. SCF incomplete : -0.134774E-06 -0.755920E-07 -0.318017E-06 + Pulay + GGA : 0.784575E-01 0.452653E-01 -0.569052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.544813E-05 0.608430E-05 0.270443E-03 + atom # 315 + Hellmann-Feynman : -0.162072E-01 0.794967E-02 0.447208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180107E-04 0.636783E-05 0.207646E-03 + Hartree pot. SCF incomplete : -0.886903E-08 -0.288627E-07 0.110618E-05 + Pulay + GGA : 0.165292E-01 -0.794847E-02 -0.446763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.303958E-03 0.753959E-05 0.653578E-03 + atom # 316 + Hellmann-Feynman : -0.304096E-01 -0.708347E-01 -0.464450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108750E-05 0.220239E-06 -0.127069E-03 + Hartree pot. SCF incomplete : -0.911745E-07 -0.832962E-07 -0.105938E-05 + Pulay + GGA : 0.305630E-01 0.708163E-01 0.465677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.152162E-03 -0.182355E-04 0.109806E-02 + atom # 317 + Hellmann-Feynman : 0.737590E-01 0.425518E-01 0.729236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609384E-04 0.357566E-04 0.363826E-03 + Hartree pot. SCF incomplete : 0.764275E-06 0.598380E-06 -0.121751E-05 + Pulay + GGA : -0.755116E-01 -0.435404E-01 -0.735966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.169090E-02 -0.952253E-03 -0.636703E-02 + atom # 318 + Hellmann-Feynman : -0.183390E-01 -0.887013E-01 -0.518779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178087E-04 0.129221E-04 -0.263693E-03 + Hartree pot. SCF incomplete : -0.254646E-06 -0.330251E-06 0.226390E-05 + Pulay + GGA : 0.177816E-01 0.875563E-01 0.518424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.575448E-03 -0.113244E-02 -0.616663E-03 + atom # 319 + Hellmann-Feynman : -0.157004E-01 -0.154606E+00 0.108317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.990943E-05 -0.229402E-04 -0.142699E-03 + Hartree pot. SCF incomplete : 0.667618E-06 0.403430E-06 -0.276790E-05 + Pulay + GGA : 0.145918E-01 0.153834E+00 -0.112177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.111782E-02 -0.794514E-03 -0.400587E-02 + atom # 320 + Hellmann-Feynman : 0.134094E-01 0.762800E-02 -0.141320E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208536E-03 0.162144E-03 0.627671E-02 + Hartree pot. SCF incomplete : 0.120274E-06 -0.379589E-06 0.218555E-06 + Pulay + GGA : -0.137578E-01 -0.780996E-02 0.142015E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.139727E-03 -0.201861E-04 0.757689E-01 + atom # 321 + Hellmann-Feynman : 0.802665E-01 0.926194E-01 0.245160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557649E-04 0.143835E-03 0.210268E-02 + Hartree pot. SCF incomplete : 0.167019E-05 -0.424683E-06 -0.148659E-06 + Pulay + GGA : -0.815034E-01 -0.943849E-01 -0.258301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.117946E-02 -0.162208E-02 -0.110380E-01 + atom # 322 + Hellmann-Feynman : 0.698149E-01 0.663370E-01 -0.213642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673404E-03 0.647959E-03 -0.697856E-02 + Hartree pot. SCF incomplete : -0.776714E-06 0.579295E-06 -0.220385E-05 + Pulay + GGA : -0.693811E-01 -0.667022E-01 0.219540E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.240430E-03 0.283338E-03 0.520062E-01 + atom # 323 + Hellmann-Feynman : -0.126275E-01 -0.318014E-01 0.193930E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155217E-03 -0.186540E-03 0.529345E-02 + Hartree pot. SCF incomplete : -0.216308E-06 0.532122E-07 0.104364E-05 + Pulay + GGA : 0.120023E-01 0.310001E-01 -0.194689E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.470233E-03 -0.987823E-03 -0.229889E-02 + atom # 324 + Hellmann-Feynman : -0.153163E+00 -0.312915E-01 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.583799E-03 0.248090E-03 -0.184592E-02 + Hartree pot. SCF incomplete : 0.267945E-06 -0.366921E-07 0.192273E-05 + Pulay + GGA : 0.147433E+00 0.307246E-01 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.514549E-02 -0.318828E-03 -0.660702E-01 + atom # 325 + Hellmann-Feynman : 0.682215E-01 -0.547953E-01 -0.835570E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193073E-05 -0.445275E-05 0.480974E-04 + Hartree pot. SCF incomplete : 0.961071E-07 -0.473503E-07 -0.258531E-07 + Pulay + GGA : -0.683063E-01 0.548718E-01 0.839232E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.866702E-04 0.720649E-04 0.414306E-03 + atom # 326 + Hellmann-Feynman : -0.103269E-01 -0.663487E-01 -0.144914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157095E-06 -0.462483E-06 -0.144004E-02 + Hartree pot. SCF incomplete : -0.110741E-07 -0.151966E-07 -0.114658E-05 + Pulay + GGA : 0.105451E-01 0.636549E-01 0.119241E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.218286E-03 -0.269425E-02 -0.271136E-01 + atom # 327 + Hellmann-Feynman : -0.677030E-01 -0.285415E-01 -0.718562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454824E-05 0.448185E-05 -0.272375E-03 + Hartree pot. SCF incomplete : -0.111361E-06 -0.755194E-07 -0.566236E-06 + Pulay + GGA : 0.672834E-01 0.266789E-01 0.699787E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.415117E-03 -0.185822E-02 -0.190481E-01 + atom # 328 + Hellmann-Feynman : 0.162232E-01 -0.570485E-01 0.545306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167532E-04 -0.651225E-05 0.934145E-04 + Hartree pot. SCF incomplete : 0.184950E-06 -0.107399E-06 0.503025E-07 + Pulay + GGA : -0.168212E-01 0.572411E-01 -0.545383E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.614510E-03 0.185996E-03 0.159270E-04 + atom # 329 + Hellmann-Feynman : -0.118849E-02 -0.179951E-01 0.447185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407319E-05 -0.181314E-04 0.207524E-03 + Hartree pot. SCF incomplete : 0.415898E-07 0.316319E-08 0.115338E-05 + Pulay + GGA : 0.135334E-02 0.182737E-01 -0.446740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.160817E-03 0.260458E-03 0.653179E-03 + atom # 330 + Hellmann-Feynman : -0.765649E-01 0.909122E-02 -0.464438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922044E-07 -0.104215E-05 -0.127025E-03 + Hartree pot. SCF incomplete : -0.871093E-07 -0.100392E-06 -0.117118E-05 + Pulay + GGA : 0.766255E-01 -0.894936E-02 0.465664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.603979E-04 0.140720E-03 0.109758E-02 + atom # 331 + Hellmann-Feynman : 0.136123E+00 -0.964533E-02 0.619064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.329070E-05 -0.349186E-05 0.242172E-03 + Hartree pot. SCF incomplete : -0.526990E-06 -0.141691E-06 -0.204548E-06 + Pulay + GGA : -0.136454E+00 0.101315E-01 -0.621912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.328452E-03 0.482526E-03 -0.260604E-02 + atom # 332 + Hellmann-Feynman : -0.860029E-01 0.285359E-01 -0.518780E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229963E-05 -0.230580E-04 -0.264326E-03 + Hartree pot. SCF incomplete : -0.795150E-07 -0.299213E-06 0.204047E-05 + Pulay + GGA : 0.847272E-01 -0.284394E-01 0.518423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.127339E-02 0.731811E-04 -0.619586E-03 + atom # 333 + Hellmann-Feynman : -0.141802E+00 0.636673E-01 0.108325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255273E-04 0.233961E-05 -0.144119E-03 + Hartree pot. SCF incomplete : 0.759580E-06 0.183878E-06 -0.315503E-05 + Pulay + GGA : 0.140568E+00 -0.642291E-01 -0.112182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.125842E-02 -0.559217E-03 -0.400469E-02 + atom # 334 + Hellmann-Feynman : 0.122051E+00 0.440578E-01 -0.141929E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557651E-03 0.301242E-03 0.604317E-02 + Hartree pot. SCF incomplete : 0.184472E-06 0.673248E-06 0.292309E-06 + Pulay + GGA : -0.122431E+00 -0.443538E-01 0.142629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.177226E-03 0.585682E-05 0.760950E-01 + atom # 335 + Hellmann-Feynman : 0.120508E+00 0.231615E-01 0.245129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151694E-03 -0.214828E-04 0.210168E-02 + Hartree pot. SCF incomplete : 0.116497E-05 0.183996E-05 -0.159364E-06 + Pulay + GGA : -0.122692E+00 -0.232941E-01 -0.258274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.203144E-02 -0.152217E-03 -0.110437E-01 + atom # 336 + Hellmann-Feynman : 0.926751E-01 0.270849E-01 -0.213640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216296E-03 -0.873216E-03 -0.696029E-02 + Hartree pot. SCF incomplete : -0.113008E-05 -0.127014E-05 -0.219456E-05 + Pulay + GGA : -0.927732E-01 -0.265858E-01 0.219538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.117041E-03 -0.375397E-03 0.520123E-01 + atom # 337 + Hellmann-Feynman : -0.697041E-01 -0.251911E-01 0.191875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.253290E-03 -0.240879E-03 0.522844E-02 + Hartree pot. SCF incomplete : -0.158300E-06 -0.372709E-07 0.113956E-05 + Pulay + GGA : 0.665701E-01 0.254159E-01 -0.192885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.288083E-02 -0.160702E-04 -0.487103E-02 + atom # 338 + Hellmann-Feynman : -0.147015E+00 -0.219985E-01 0.144614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608419E-03 -0.174100E-03 -0.131218E-02 + Hartree pot. SCF incomplete : 0.862393E-07 -0.360008E-06 0.175022E-05 + Pulay + GGA : 0.140862E+00 0.215170E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.554417E-02 -0.655998E-03 -0.622028E-01 + atom # 339 + Hellmann-Feynman : 0.504786E-02 -0.100891E+00 -0.151163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140951E-05 -0.255141E-05 0.316338E-04 + Hartree pot. SCF incomplete : -0.189684E-07 0.537700E-08 -0.177139E-07 + Pulay + GGA : -0.515845E-02 0.101388E+00 0.151675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.112026E-03 0.494185E-03 0.544129E-03 + atom # 340 + Hellmann-Feynman : -0.337424E-01 0.258827E-02 -0.220737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205250E-04 0.143236E-04 -0.142333E-02 + Hartree pot. SCF incomplete : 0.277277E-07 0.107657E-06 -0.144818E-05 + Pulay + GGA : 0.327862E-01 -0.155816E-02 0.190493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.976693E-03 0.104454E-02 -0.316696E-01 + atom # 341 + Hellmann-Feynman : -0.588403E-01 -0.245875E-01 -0.688519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312965E-04 0.162481E-04 -0.279368E-03 + Hartree pot. SCF incomplete : -0.234009E-07 -0.113778E-06 -0.499388E-06 + Pulay + GGA : 0.574262E-01 0.235805E-01 0.671094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.144550E-02 -0.990820E-03 -0.177042E-01 + atom # 342 + Hellmann-Feynman : -0.426605E-02 -0.666339E-01 0.427753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.584715E-06 0.133121E-05 0.114066E-03 + Hartree pot. SCF incomplete : 0.234520E-07 0.113444E-07 0.198574E-06 + Pulay + GGA : 0.400962E-02 0.667107E-01 -0.427746E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.255828E-03 0.782025E-04 0.121304E-03 + atom # 343 + Hellmann-Feynman : 0.170520E-01 -0.245421E-02 0.438698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108338E-04 0.163594E-04 0.179063E-03 + Hartree pot. SCF incomplete : -0.787914E-07 -0.537866E-07 0.140217E-05 + Pulay + GGA : -0.169373E-01 0.215993E-02 -0.438564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.125399E-03 -0.277975E-03 0.314451E-03 + atom # 344 + Hellmann-Feynman : 0.197615E-01 -0.834973E-01 -0.487745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.546980E-05 0.101083E-04 -0.126910E-03 + Hartree pot. SCF incomplete : 0.325080E-07 -0.118388E-06 -0.128742E-05 + Pulay + GGA : -0.198323E-01 0.834762E-01 0.488204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.652255E-04 -0.111530E-04 0.329927E-03 + atom # 345 + Hellmann-Feynman : 0.643602E-01 -0.286642E-01 0.781666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363918E-04 -0.160796E-04 0.217911E-03 + Hartree pot. SCF incomplete : -0.312300E-06 -0.737446E-07 0.227913E-05 + Pulay + GGA : -0.635360E-01 0.288574E-01 -0.783754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.787452E-03 0.177027E-03 -0.186767E-02 + atom # 346 + Hellmann-Feynman : -0.629891E-01 -0.187213E-01 -0.476079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158017E-05 0.321085E-05 -0.227955E-03 + Hartree pot. SCF incomplete : -0.428993E-06 -0.298367E-06 0.157796E-05 + Pulay + GGA : 0.626396E-01 0.184120E-01 0.475411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.348354E-03 -0.306401E-03 -0.893949E-03 + atom # 347 + Hellmann-Feynman : -0.821528E-02 -0.386754E-01 0.137803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141164E-04 0.648826E-05 -0.189956E-03 + Hartree pot. SCF incomplete : 0.219865E-06 0.182495E-06 -0.100128E-05 + Pulay + GGA : 0.706587E-02 0.386949E-01 -0.141269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.116331E-02 0.262004E-04 -0.365753E-02 + atom # 348 + Hellmann-Feynman : 0.837929E-01 -0.736293E-01 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.882784E-04 -0.199163E-02 0.902046E-02 + Hartree pot. SCF incomplete : 0.122696E-05 0.543560E-06 0.217151E-05 + Pulay + GGA : -0.791931E-01 0.746043E-01 0.143335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.468926E-02 -0.101607E-02 0.765374E-01 + atom # 349 + Hellmann-Feynman : 0.161359E+00 0.293199E-01 0.286450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610328E-04 -0.621937E-05 0.180862E-02 + Hartree pot. SCF incomplete : 0.459573E-06 0.620942E-06 0.135864E-06 + Pulay + GGA : -0.160673E+00 -0.283493E-01 -0.295812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.625667E-03 0.964962E-03 -0.755340E-02 + atom # 350 + Hellmann-Feynman : 0.227622E+00 -0.333664E-01 -0.202058E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126715E-02 -0.156982E-02 -0.794057E-02 + Hartree pot. SCF incomplete : 0.893917E-06 0.977282E-06 0.388564E-06 + Pulay + GGA : -0.223472E+00 0.344724E-01 0.208468E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.541817E-02 -0.462912E-03 0.561624E-01 + atom # 351 + Hellmann-Feynman : 0.183402E-01 -0.104503E-01 0.182924E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117129E-03 -0.862855E-04 0.541979E-02 + Hartree pot. SCF incomplete : 0.594979E-07 -0.933366E-08 0.434547E-06 + Pulay + GGA : -0.184667E-01 0.105203E-01 -0.183881E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.929402E-05 -0.163145E-04 -0.415060E-02 + atom # 352 + Hellmann-Feynman : -0.717463E-01 0.415250E-01 0.144998E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.390281E-03 -0.265956E-03 -0.204272E-02 + Hartree pot. SCF incomplete : 0.216780E-07 -0.108134E-06 0.181014E-05 + Pulay + GGA : 0.684990E-01 -0.396488E-01 -0.145604E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.285695E-02 0.161013E-02 -0.626083E-01 + atom # 353 + Hellmann-Feynman : -0.609909E-02 0.353368E-02 -0.100092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131557E-04 0.801431E-05 0.602597E-04 + Hartree pot. SCF incomplete : 0.564258E-07 -0.134786E-07 0.165930E-06 + Pulay + GGA : 0.620239E-02 -0.359835E-02 0.100344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.901960E-04 -0.566734E-04 0.311919E-03 + atom # 354 + Hellmann-Feynman : -0.376667E-01 -0.305366E-01 -0.244716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105219E-04 -0.184344E-04 -0.141479E-02 + Hartree pot. SCF incomplete : 0.396794E-08 0.105567E-06 -0.137604E-05 + Pulay + GGA : 0.354178E-01 0.292791E-01 0.215372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.223842E-02 -0.127577E-02 -0.307598E-01 + atom # 355 + Hellmann-Feynman : 0.373944E-01 -0.216236E-01 -0.674655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178549E-04 -0.102626E-04 -0.278910E-03 + Hartree pot. SCF incomplete : -0.124389E-06 0.812126E-07 -0.509440E-06 + Pulay + GGA : -0.365472E-01 0.211025E-01 0.655938E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.864886E-03 -0.531221E-03 -0.189959E-01 + atom # 356 + Hellmann-Feynman : 0.863372E-01 -0.498354E-01 0.422018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500388E-05 -0.325499E-05 0.683570E-04 + Hartree pot. SCF incomplete : 0.135689E-06 -0.796860E-07 0.609380E-06 + Pulay + GGA : -0.861452E-01 0.497239E-01 -0.421251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.197086E-03 -0.114888E-03 0.835938E-03 + atom # 357 + Hellmann-Feynman : -0.896891E-02 -0.541142E-01 0.456181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346773E-05 -0.232561E-04 0.197630E-03 + Hartree pot. SCF incomplete : -0.325850E-07 -0.945841E-07 0.122131E-05 + Pulay + GGA : 0.895197E-02 0.544442E-01 -0.455823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.135074E-04 0.306632E-03 0.556650E-03 + atom # 358 + Hellmann-Feynman : -0.134963E-01 0.775684E-02 -0.383406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140225E-04 -0.835395E-05 -0.112374E-03 + Hartree pot. SCF incomplete : -0.576090E-07 0.106989E-08 -0.120495E-05 + Pulay + GGA : 0.133655E-01 -0.768241E-02 0.384346E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.116816E-03 0.660814E-04 0.826015E-03 + atom # 359 + Hellmann-Feynman : -0.110168E-02 0.618361E-03 0.638705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473920E-06 0.113978E-05 0.351116E-03 + Hartree pot. SCF incomplete : 0.480398E-06 0.375915E-06 0.123137E-05 + Pulay + GGA : 0.120664E-02 -0.661807E-03 -0.642475E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.105911E-03 -0.419312E-04 -0.341716E-02 + atom # 360 + Hellmann-Feynman : -0.622379E-02 -0.277182E-01 -0.397193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148214E-04 -0.521410E-06 -0.234324E-03 + Hartree pot. SCF incomplete : 0.500732E-07 -0.448274E-06 0.117202E-05 + Pulay + GGA : 0.593454E-02 0.277086E-01 0.398082E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.274378E-03 -0.105696E-04 0.655545E-03 + atom # 361 + Hellmann-Feynman : 0.371563E-01 -0.214389E-01 0.101866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156249E-04 -0.101621E-04 -0.227102E-03 + Hartree pot. SCF incomplete : 0.258371E-06 -0.191891E-07 -0.506278E-06 + Pulay + GGA : -0.369665E-01 0.213420E-01 -0.101612E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.205615E-03 -0.107164E-03 0.260928E-04 + atom # 362 + Hellmann-Feynman : 0.580189E-01 -0.336505E-01 -0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.410446E-03 -0.197784E-03 0.575216E-02 + Hartree pot. SCF incomplete : 0.285643E-06 0.417140E-07 -0.902043E-06 + Pulay + GGA : -0.566675E-01 0.328553E-01 0.145307E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.176222E-02 -0.992893E-03 0.755225E-01 + atom # 363 + Hellmann-Feynman : 0.728879E-01 -0.436357E-01 0.258334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.602026E-04 0.189923E-04 0.205699E-02 + Hartree pot. SCF incomplete : -0.307233E-06 0.187140E-05 -0.781764E-06 + Pulay + GGA : -0.726414E-01 0.441269E-01 -0.269731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.306407E-03 0.512134E-03 -0.934087E-02 + atom # 364 + Hellmann-Feynman : 0.505576E-01 -0.293162E-01 -0.184282E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113385E-02 -0.634837E-03 -0.741343E-02 + Hartree pot. SCF incomplete : -0.503706E-06 0.752391E-06 -0.222661E-06 + Pulay + GGA : -0.502380E-01 0.291264E-01 0.190396E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.145296E-02 -0.823885E-03 0.537289E-01 + atom # 365 + Hellmann-Feynman : 0.143488E-04 0.213339E-01 0.182920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229401E-10 0.116451E-03 0.541977E-02 + Hartree pot. SCF incomplete : 0.628192E-07 0.126650E-07 0.551677E-06 + Pulay + GGA : -0.141535E-04 -0.214831E-01 -0.183878E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.258224E-06 -0.327665E-04 -0.415297E-02 + atom # 366 + Hellmann-Feynman : 0.389553E-01 0.225457E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202607E-03 0.759696E-04 -0.284293E-02 + Hartree pot. SCF incomplete : -0.585964E-07 0.980031E-07 0.177975E-05 + Pulay + GGA : -0.380179E-01 -0.220074E-01 -0.145381E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.114001E-02 0.614386E-03 -0.625439E-01 + atom # 367 + Hellmann-Feynman : -0.656618E-05 -0.704498E-02 -0.100053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101443E-08 -0.147175E-04 0.602796E-04 + Hartree pot. SCF incomplete : 0.111209E-06 -0.708625E-07 0.153669E-06 + Pulay + GGA : 0.571006E-05 0.716381E-02 0.100307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.745924E-06 0.104041E-03 0.314158E-03 + atom # 368 + Hellmann-Feynman : -0.177821E-05 0.213122E-04 -0.266412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110586E-08 -0.225116E-07 -0.140184E-02 + Hartree pot. SCF incomplete : 0.550476E-07 0.221766E-07 -0.167347E-05 + Pulay + GGA : 0.713562E-06 -0.630867E-04 0.238592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.101070E-05 -0.417748E-04 -0.292230E-01 + atom # 369 + Hellmann-Feynman : 0.570936E-01 0.329449E-01 -0.664141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.412756E-05 0.249991E-05 -0.277319E-03 + Hartree pot. SCF incomplete : -0.763236E-08 0.289291E-07 -0.519888E-06 + Pulay + GGA : -0.562761E-01 -0.325034E-01 0.648900E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.821585E-03 0.444024E-03 -0.155192E-01 + atom # 370 + Hellmann-Feynman : 0.490750E-07 0.996727E-01 0.422040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149098E-08 0.604707E-05 0.690091E-04 + Hartree pot. SCF incomplete : 0.752568E-07 0.157710E-06 0.520535E-06 + Pulay + GGA : -0.582940E-06 -0.994503E-01 -0.421273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.460100E-06 0.228663E-03 0.836303E-03 + atom # 371 + Hellmann-Feynman : 0.178078E-05 0.184655E-04 0.364722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141654E-08 0.486788E-06 0.188352E-03 + Hartree pot. SCF incomplete : -0.889575E-07 0.512337E-07 0.111444E-05 + Pulay + GGA : -0.117938E-05 -0.188780E-04 -0.364445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.511023E-06 0.125504E-06 0.466443E-03 + atom # 372 + Hellmann-Feynman : 0.143225E-01 0.831386E-02 -0.379415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191758E-04 -0.111325E-04 -0.121262E-03 + Hartree pot. SCF incomplete : -0.211192E-06 -0.525682E-07 -0.121672E-05 + Pulay + GGA : -0.141434E-01 -0.820898E-02 0.380329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : 0.159694E-03 0.937028E-04 0.791783E-03 + atom # 373 + Hellmann-Feynman : -0.105043E-04 -0.126162E-02 0.638698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289935E-08 0.119748E-05 0.350010E-03 + Hartree pot. SCF incomplete : 0.437234E-06 0.259714E-06 0.131846E-05 + Pulay + GGA : 0.762012E-05 0.141613E-02 -0.642468E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.244986E-05 0.155963E-03 -0.341845E-02 + atom # 374 + Hellmann-Feynman : -0.670334E-05 -0.126526E-04 -0.345693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153245E-07 -0.621434E-06 -0.230154E-03 + Hartree pot. SCF incomplete : -0.773621E-07 -0.259692E-07 0.814163E-06 + Pulay + GGA : 0.662381E-05 0.170613E-04 0.346656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.172214E-06 0.376125E-05 0.733781E-03 + atom # 375 + Hellmann-Feynman : 0.262326E-01 0.151301E-01 0.953256E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843915E-05 -0.548810E-05 -0.181518E-03 + Hartree pot. SCF incomplete : -0.335846E-07 -0.162668E-06 0.255218E-06 + Pulay + GGA : -0.264919E-01 -0.152611E-01 -0.949594E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.267793E-03 -0.136646E-03 0.184916E-03 + atom # 376 + Hellmann-Feynman : -0.552561E-04 0.669630E-01 -0.144611E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233604E-06 0.515654E-03 0.576459E-02 + Hartree pot. SCF incomplete : 0.117505E-06 0.463660E-07 -0.383827E-06 + Pulay + GGA : 0.148508E-04 -0.653697E-01 0.145308E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.400542E-04 0.210901E-02 0.755174E-01 + atom # 377 + Hellmann-Feynman : -0.249232E-04 -0.710110E-04 0.338954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112817E-06 0.227122E-05 0.209198E-02 + Hartree pot. SCF incomplete : 0.731268E-06 0.408179E-06 -0.110807E-05 + Pulay + GGA : 0.165573E-04 0.915566E-04 -0.351338E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.774743E-05 0.232250E-04 -0.102933E-01 + atom # 378 + Hellmann-Feynman : 0.254429E-01 0.144725E-01 -0.180083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186630E-03 0.124913E-03 -0.650387E-02 + Hartree pot. SCF incomplete : 0.784530E-08 0.778179E-07 0.614828E-06 + Pulay + GGA : -0.258809E-01 -0.147583E-01 0.185957E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : -0.251412E-03 -0.160739E-03 0.522410E-01 + atom # 379 + Hellmann-Feynman : -0.568316E-01 -0.475352E-01 0.191879E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657660E-04 0.311381E-03 0.522824E-02 + Hartree pot. SCF incomplete : -0.109411E-06 0.202325E-07 0.128281E-05 + Pulay + GGA : 0.554614E-01 0.447026E-01 -0.192889E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.143615E-02 -0.252116E-02 -0.487083E-02 + atom # 380 + Hellmann-Feynman : -0.735765E-05 -0.826712E-01 0.144999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334255E-07 0.409495E-03 -0.204228E-02 + Hartree pot. SCF incomplete : -0.103810E-06 0.118972E-06 0.194633E-05 + Pulay + GGA : 0.767329E-05 0.789181E-01 -0.145605E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.178403E-06 -0.334345E-02 -0.626042E-01 + atom # 381 + Hellmann-Feynman : -0.849011E-01 0.548342E-01 -0.151147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352455E-05 0.942939E-06 0.318168E-04 + Hartree pot. SCF incomplete : -0.530905E-07 0.518188E-07 0.338603E-07 + Pulay + GGA : 0.852803E-01 -0.551833E-01 0.151658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.375666E-03 -0.348114E-03 0.543654E-03 + atom # 382 + Hellmann-Feynman : -0.452735E-01 -0.173271E-01 -0.244705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106068E-04 0.182174E-04 -0.141466E-02 + Hartree pot. SCF incomplete : 0.979971E-07 -0.403304E-07 -0.164922E-05 + Pulay + GGA : 0.430951E-01 0.159442E-01 0.215361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.218894E-02 -0.136475E-02 -0.307605E-01 + atom # 383 + Hellmann-Feynman : -0.650600E-05 0.431810E-01 -0.674669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.252083E-08 0.205754E-04 -0.278986E-03 + Hartree pot. SCF incomplete : -0.803898E-07 -0.155433E-06 -0.434123E-06 + Pulay + GGA : 0.678315E-05 -0.422323E-01 0.655952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : 0.194242E-06 0.969156E-03 -0.189964E-01 + atom # 384 + Hellmann-Feynman : -0.598414E-01 0.296146E-01 0.427751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154753E-05 0.508453E-06 0.115014E-03 + Hartree pot. SCF incomplete : 0.757444E-07 -0.608994E-07 0.893950E-07 + Pulay + GGA : 0.597817E-01 -0.298742E-01 -0.427743E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.580638E-04 -0.259137E-03 0.122854E-03 + atom # 385 + Hellmann-Feynman : -0.513493E-01 0.192683E-01 0.456205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187522E-04 0.150525E-04 0.197678E-03 + Hartree pot. SCF incomplete : -0.647184E-07 0.353535E-07 0.121353E-05 + Pulay + GGA : 0.516307E-01 -0.194491E-01 -0.455846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.262502E-03 -0.165756E-03 0.558029E-03 + atom # 386 + Hellmann-Feynman : -0.254932E-05 -0.155856E-01 -0.383432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510867E-09 0.164275E-04 -0.112054E-03 + Hartree pot. SCF incomplete : -0.495969E-07 -0.489487E-07 -0.116920E-05 + Pulay + GGA : 0.218024E-05 0.154354E-01 0.384370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.419187E-06 -0.133734E-03 0.824082E-03 + atom # 387 + Hellmann-Feynman : 0.735340E-02 0.700976E-01 0.781711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323422E-04 -0.195205E-04 0.219413E-03 + Hartree pot. SCF incomplete : -0.851524E-06 -0.313778E-06 0.230045E-05 + Pulay + GGA : -0.679263E-02 -0.694309E-01 -0.783796E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.527572E-03 0.646871E-03 -0.186273E-02 + atom # 388 + Hellmann-Feynman : -0.271624E-01 0.850888E-02 -0.397155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780186E-05 0.124733E-04 -0.234540E-03 + Hartree pot. SCF incomplete : -0.351929E-06 0.364139E-06 0.111684E-05 + Pulay + GGA : 0.270060E-01 -0.874309E-02 0.398048E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.148976E-03 -0.221373E-03 0.659331E-03 + atom # 389 + Hellmann-Feynman : 0.918196E-06 0.429793E-01 0.101844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704641E-08 0.188749E-04 -0.226227E-03 + Hartree pot. SCF incomplete : 0.147372E-06 0.280610E-06 -0.687060E-06 + Pulay + GGA : -0.204979E-05 -0.427396E-01 -0.101591E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.977173E-06 0.258821E-03 0.260643E-04 + atom # 390 + Hellmann-Feynman : -0.215765E-01 0.109667E+00 -0.142659E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173636E-02 0.115724E-02 0.903214E-02 + Hartree pot. SCF incomplete : 0.735860E-06 0.944713E-06 0.201676E-05 + Pulay + GGA : 0.247181E-01 -0.106208E+00 0.143333E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.140593E-02 0.461706E-02 0.764998E-01 + atom # 391 + Hellmann-Feynman : -0.126816E-02 0.848425E-01 0.258385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431689E-04 0.432304E-04 0.205531E-02 + Hartree pot. SCF incomplete : 0.208760E-05 -0.112491E-05 -0.883152E-06 + Pulay + GGA : 0.179281E-02 -0.848066E-01 -0.269794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.569899E-03 0.780439E-04 -0.935398E-02 + atom # 392 + Hellmann-Feynman : 0.808622E-04 0.581323E-01 -0.184278E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332100E-06 0.131123E-02 -0.741036E-02 + Hartree pot. SCF incomplete : 0.125466E-05 -0.392573E-06 -0.618604E-06 + Pulay + GGA : -0.588837E-04 -0.577496E-01 0.190393E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.235652E-04 0.169352E-02 0.537420E-01 + atom # 393 + Hellmann-Feynman : -0.295270E-01 -0.126889E+00 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839908E-04 0.262335E-03 0.489639E-02 + Hartree pot. SCF incomplete : 0.111761E-06 -0.209547E-06 0.183770E-05 + Pulay + GGA : 0.276651E-01 0.121643E+00 -0.200388E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.177777E-02 -0.498392E-02 -0.440704E-02 + atom # 394 + Hellmann-Feynman : -0.926631E-01 -0.116157E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188798E-03 0.552320E-03 -0.131213E-02 + Hartree pot. SCF incomplete : -0.151461E-06 0.173477E-06 0.179690E-05 + Pulay + GGA : 0.891689E-01 0.111065E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.330555E-02 -0.453911E-02 -0.622065E-01 + atom # 395 + Hellmann-Feynman : 0.785027E-01 -0.514198E-01 -0.407314E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186051E-04 -0.993155E-06 0.408313E-04 + Hartree pot. SCF incomplete : 0.213494E-06 -0.315946E-07 0.295963E-06 + Pulay + GGA : -0.787901E-01 0.514240E-01 0.408367E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.305833E-03 0.325050E-05 0.146368E-03 + atom # 396 + Hellmann-Feynman : -0.146171E-01 -0.305054E-01 -0.220729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214590E-05 -0.251148E-04 -0.142341E-02 + Hartree pot. SCF incomplete : 0.932554E-07 -0.358182E-07 -0.164457E-05 + Pulay + GGA : 0.150701E-01 0.290986E-01 0.190484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.455201E-03 -0.143189E-02 -0.316702E-01 + atom # 397 + Hellmann-Feynman : -0.507195E-01 -0.387281E-01 -0.688523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169906E-05 -0.349600E-04 -0.279246E-03 + Hartree pot. SCF incomplete : -0.174242E-06 0.344150E-07 -0.463324E-06 + Pulay + GGA : 0.491667E-01 0.379570E-01 0.671097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.155468E-02 -0.806026E-03 -0.177054E-01 + atom # 398 + Hellmann-Feynman : 0.989825E-01 -0.905609E-02 0.504794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203491E-05 0.701704E-05 0.120123E-03 + Hartree pot. SCF incomplete : 0.259987E-06 0.210933E-07 -0.590470E-07 + Pulay + GGA : -0.991334E-01 0.893025E-02 -0.505632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.152724E-03 -0.118803E-03 -0.717896E-03 + atom # 399 + Hellmann-Feynman : 0.642205E-02 0.160203E-01 0.438678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190416E-04 0.197697E-05 0.178401E-03 + Hartree pot. SCF incomplete : -0.974477E-07 -0.912655E-07 0.137359E-05 + Pulay + GGA : -0.661644E-02 -0.157738E-01 -0.438543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.175441E-03 0.248380E-03 0.315137E-03 + atom # 400 + Hellmann-Feynman : -0.625091E-01 0.588590E-01 -0.487718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114803E-04 -0.293398E-07 -0.126348E-03 + Hartree pot. SCF incomplete : -0.107335E-06 0.131346E-06 -0.122553E-05 + Pulay + GGA : 0.624574E-01 -0.589076E-01 0.488176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.403062E-04 -0.484518E-04 0.330209E-03 + atom # 401 + Hellmann-Feynman : -0.697870E-01 0.465697E-01 0.805227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710147E-06 0.439576E-04 0.392816E-03 + Hartree pot. SCF incomplete : -0.710108E-06 0.329745E-06 0.197762E-05 + Pulay + GGA : 0.667386E-01 -0.491021E-01 -0.816867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.304847E-02 -0.248812E-02 -0.112455E-01 + atom # 402 + Hellmann-Feynman : -0.476430E-01 -0.451380E-01 -0.476125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451598E-05 -0.386192E-06 -0.227599E-03 + Hartree pot. SCF incomplete : -0.544687E-06 -0.286390E-06 0.156614E-05 + Pulay + GGA : 0.471980E-01 0.449979E-01 0.475460E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.441037E-03 -0.140759E-03 -0.891087E-03 + atom # 403 + Hellmann-Feynman : -0.376299E-01 0.122442E-01 0.137757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370606E-06 -0.134235E-04 -0.186633E-03 + Hartree pot. SCF incomplete : 0.361355E-06 0.422237E-06 -0.805276E-06 + Pulay + GGA : 0.370579E-01 -0.132351E-01 -0.141228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.571238E-03 -0.100395E-02 -0.365848E-02 + atom # 404 + Hellmann-Feynman : 0.207929E+00 0.260253E+00 -0.146495E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527735E-03 0.274836E-02 0.384131E-02 + Hartree pot. SCF incomplete : 0.142097E-05 0.611518E-06 0.169204E-05 + Pulay + GGA : -0.211742E+00 -0.262074E+00 0.147128E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.328342E-02 0.928468E-03 0.671957E-01 + atom # 405 + Hellmann-Feynman : 0.106025E+00 0.125152E+00 0.286424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371082E-04 -0.455416E-04 0.180970E-02 + Hartree pot. SCF incomplete : 0.202286E-05 0.645399E-06 0.690797E-06 + Pulay + GGA : -0.104851E+00 -0.124962E+00 -0.295758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.113904E-02 0.144906E-03 -0.752409E-02 + atom # 406 + Hellmann-Feynman : 0.848872E-01 0.213866E+00 -0.202053E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.770355E-03 0.192343E-02 -0.801209E-02 + Hartree pot. SCF incomplete : 0.753174E-07 -0.259590E-07 0.502206E-07 + Pulay + GGA : -0.817315E-01 -0.210794E+00 0.208468E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.238550E-02 0.499548E-02 0.561346E-01 + atom # 407 + Hellmann-Feynman : -0.124784E+00 0.381079E-01 0.199456E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285643E-03 -0.867397E-04 0.489655E-02 + Hartree pot. SCF incomplete : -0.110568E-06 0.121741E-06 0.177042E-05 + Pulay + GGA : 0.119313E+00 -0.371029E-01 -0.200386E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.518549E-02 0.918333E-03 -0.440719E-02 + atom # 408 + Hellmann-Feynman : -0.801220E-01 -0.461447E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.534558E-03 0.267644E-03 -0.908761E-03 + Hartree pot. SCF incomplete : 0.154914E-06 0.264034E-07 0.146281E-05 + Pulay + GGA : 0.758738E-01 0.436875E-01 -0.145248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.371351E-02 -0.218952E-02 -0.602602E-01 + atom # 409 + Hellmann-Feynman : -0.526094E-02 0.936656E-01 -0.407261E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105913E-04 -0.147205E-04 0.407698E-04 + Hartree pot. SCF incomplete : -0.517351E-07 0.212616E-06 0.333556E-06 + Pulay + GGA : 0.512466E-02 -0.939226E-01 0.408329E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.146922E-03 -0.271518E-03 0.147906E-03 + atom # 410 + Hellmann-Feynman : -0.942197E-01 -0.543759E-01 -0.223962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552379E-05 -0.330825E-05 -0.143977E-02 + Hartree pot. SCF incomplete : -0.167269E-06 -0.833533E-07 -0.148791E-05 + Pulay + GGA : 0.914119E-01 0.527124E-01 0.193122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.281349E-02 -0.166684E-02 -0.322814E-01 + atom # 411 + Hellmann-Feynman : 0.469941E-02 0.269051E-02 -0.684851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165695E-04 -0.958780E-05 -0.283403E-03 + Hartree pot. SCF incomplete : -0.474347E-07 -0.139028E-06 -0.382657E-06 + Pulay + GGA : -0.536945E-02 -0.310874E-02 0.665666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.686665E-03 -0.427961E-03 -0.194684E-01 + atom # 412 + Hellmann-Feynman : 0.416726E-01 0.902384E-01 0.504812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503239E-05 -0.516265E-05 0.119936E-03 + Hartree pot. SCF incomplete : -0.422796E-07 0.227021E-06 0.199397E-07 + Pulay + GGA : -0.418572E-01 -0.903068E-01 -0.505650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.179674E-03 -0.733640E-04 -0.718585E-03 + atom # 413 + Hellmann-Feynman : 0.150768E-01 0.867619E-02 0.442343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109325E-04 0.666137E-05 0.204427E-03 + Hartree pot. SCF incomplete : 0.806597E-08 -0.503059E-07 0.117850E-05 + Pulay + GGA : -0.156350E-01 -0.899944E-02 -0.441828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.547257E-03 -0.316633E-03 0.720511E-03 + atom # 414 + Hellmann-Feynman : 0.478769E-01 0.276541E-01 -0.514374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114520E-04 0.648495E-05 -0.141144E-03 + Hartree pot. SCF incomplete : 0.443484E-07 -0.915122E-07 -0.117236E-05 + Pulay + GGA : -0.480846E-01 -0.277742E-01 0.514367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.196229E-03 -0.113673E-03 -0.149513E-03 + atom # 415 + Hellmann-Feynman : 0.530621E-02 -0.837687E-01 0.805326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.336908E-04 -0.201779E-04 0.387604E-03 + Hartree pot. SCF incomplete : -0.319879E-07 -0.103424E-05 0.188098E-05 + Pulay + GGA : -0.904592E-02 0.824232E-01 -0.816962E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.370604E-02 -0.136670E-02 -0.112464E-01 + atom # 416 + Hellmann-Feynman : -0.195285E-01 -0.112489E-01 -0.493152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498787E-05 0.256050E-05 -0.258251E-03 + Hartree pot. SCF incomplete : -0.325352E-06 -0.277444E-06 0.189896E-05 + Pulay + GGA : 0.189562E-01 0.109184E-01 0.491688E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.567656E-03 -0.328219E-03 -0.172059E-02 + atom # 417 + Hellmann-Feynman : 0.755782E-01 0.436571E-01 0.381416E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116559E-04 0.704633E-05 -0.186061E-03 + Hartree pot. SCF incomplete : 0.495468E-06 0.168272E-06 -0.100477E-05 + Pulay + GGA : -0.771163E-01 -0.445361E-01 -0.440119E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.152592E-02 -0.871838E-03 -0.605741E-02 + atom # 418 + Hellmann-Feynman : 0.329541E+00 0.497393E-01 -0.146497E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.260385E-02 -0.838673E-03 0.383284E-02 + Hartree pot. SCF incomplete : 0.134231E-05 0.831134E-06 0.174182E-05 + Pulay + GGA : -0.332980E+00 -0.520700E-01 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.833682E-03 -0.316857E-02 0.671956E-01 + atom # 419 + Hellmann-Feynman : 0.559592E-01 0.321831E-01 0.414108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233300E-03 0.135835E-03 0.227490E-02 + Hartree pot. SCF incomplete : 0.130417E-05 0.549642E-06 0.261858E-06 + Pulay + GGA : -0.590679E-01 -0.339576E-01 -0.430752E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.287417E-02 -0.163817E-02 -0.143694E-01 + atom # 420 + Hellmann-Feynman : 0.744687E+00 0.429818E+00 -0.128419E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151033E-02 -0.853770E-03 -0.399048E-02 + Hartree pot. SCF incomplete : 0.101734E-05 0.936904E-07 0.117561E-05 + Pulay + GGA : -0.735009E+00 -0.424306E+00 0.134154E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.816891E-02 0.465779E-02 0.533577E-01 + atom # 421 + Hellmann-Feynman : -0.132491E+00 0.766220E-01 0.194088E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273383E-03 -0.176643E-03 0.486721E-02 + Hartree pot. SCF incomplete : -0.282168E-06 0.113659E-06 0.152276E-05 + Pulay + GGA : 0.126542E+00 -0.731914E-01 -0.195225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.567610E-02 0.325407E-02 -0.650546E-02 + atom # 422 + Hellmann-Feynman : -0.647144E-01 0.374559E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444868E-03 -0.297652E-03 0.328396E-03 + Hartree pot. SCF incomplete : 0.602796E-07 -0.197002E-06 0.191676E-05 + Pulay + GGA : 0.617236E-01 -0.357298E-01 -0.146781E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.254588E-02 0.142822E-02 -0.565749E-01 + atom # 423 + Hellmann-Feynman : 0.341342E-01 -0.197100E-01 -0.190196E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234617E-04 0.139786E-04 0.371066E-04 + Hartree pot. SCF incomplete : 0.118914E-06 0.166050E-07 0.449316E-06 + Pulay + GGA : -0.343857E-01 0.198515E-01 0.188017E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.274825E-03 0.155415E-03 -0.180399E-03 + atom # 424 + Hellmann-Feynman : -0.701648E-01 0.155098E-02 -0.183779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220192E-04 -0.136563E-05 -0.144070E-02 + Hartree pot. SCF incomplete : -0.785302E-07 0.413479E-07 -0.157235E-05 + Pulay + GGA : 0.665810E-01 -0.224534E-02 0.153325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.360589E-02 -0.695681E-03 -0.318957E-01 + atom # 425 + Hellmann-Feynman : -0.828231E-01 0.477509E-01 -0.748181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.610438E-05 -0.350112E-05 -0.291174E-03 + Hartree pot. SCF incomplete : -0.735635E-07 0.775561E-07 -0.349877E-06 + Pulay + GGA : 0.797853E-01 -0.460301E-01 0.725651E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.303176E-02 0.171737E-02 -0.228211E-01 + atom # 426 + Hellmann-Feynman : 0.107022E+00 -0.618221E-01 0.517811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.382539E-05 0.214304E-05 0.129542E-03 + Hartree pot. SCF incomplete : 0.417223E-06 -0.275132E-06 0.331537E-06 + Pulay + GGA : -0.107534E+00 0.621162E-01 -0.519097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.515700E-03 0.295983E-03 -0.115582E-02 + atom # 427 + Hellmann-Feynman : -0.159196E-01 0.133784E-01 0.471449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822782E-05 -0.490648E-05 0.203910E-03 + Hartree pot. SCF incomplete : -0.925100E-07 0.543338E-07 0.164428E-05 + Pulay + GGA : 0.154421E-01 -0.131573E-01 -0.471453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.469349E-03 0.216187E-03 0.201403E-03 + atom # 428 + Hellmann-Feynman : -0.382926E-01 0.220623E-01 -0.541028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348905E-05 0.192695E-05 -0.154477E-03 + Hartree pot. SCF incomplete : 0.684265E-07 -0.493025E-07 -0.165163E-05 + Pulay + GGA : 0.383408E-01 -0.220925E-01 0.541078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.447723E-04 -0.282966E-04 -0.106315E-03 + atom # 429 + Hellmann-Feynman : -0.354650E-01 0.203304E-01 0.834747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369529E-04 -0.232416E-04 0.326285E-03 + Hartree pot. SCF incomplete : 0.391652E-06 -0.913088E-07 0.168640E-05 + Pulay + GGA : 0.330801E-01 -0.189273E-01 -0.846897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.234753E-02 0.137978E-02 -0.118218E-01 + atom # 430 + Hellmann-Feynman : 0.646576E-01 -0.228501E-01 -0.509184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215191E-04 -0.268841E-04 -0.257418E-03 + Hartree pot. SCF incomplete : -0.113599E-07 -0.115674E-06 0.824980E-06 + Pulay + GGA : -0.652502E-01 0.230706E-01 0.507644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.571102E-03 0.193556E-03 -0.179682E-02 + atom # 431 + Hellmann-Feynman : -0.394748E-01 0.227749E-01 0.937947E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246931E-04 -0.151455E-04 -0.167488E-03 + Hartree pot. SCF incomplete : -0.312013E-06 0.201079E-06 0.104306E-06 + Pulay + GGA : 0.387323E-01 -0.223267E-01 -0.998162E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.718180E-03 0.433340E-03 -0.618895E-02 + atom # 432 + Hellmann-Feynman : 0.102501E+01 -0.591913E+00 -0.138180E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397629E-02 -0.225769E-02 0.462280E-02 + Hartree pot. SCF incomplete : -0.116178E-05 0.443547E-06 -0.946876E-06 + Pulay + GGA : -0.103421E+01 0.597193E+00 0.138830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.522676E-02 0.302283E-02 0.696530E-01 + atom # 433 + Hellmann-Feynman : -0.312077E+00 -0.819795E-01 0.263097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180332E-04 -0.302859E-03 0.217547E-02 + Hartree pot. SCF incomplete : 0.286186E-05 0.143317E-05 -0.138151E-05 + Pulay + GGA : 0.307108E+00 0.817124E-01 -0.287754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.494740E-02 -0.568562E-03 -0.224832E-01 + atom # 434 + Hellmann-Feynman : -0.685517E-01 0.389755E-01 -0.258660E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381623E-03 -0.209068E-03 -0.146287E-01 + Hartree pot. SCF incomplete : -0.430469E-06 -0.517984E-07 0.219626E-06 + Pulay + GGA : 0.693150E-01 -0.393827E-01 0.262294E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : 0.114451E-02 -0.616305E-03 0.217123E-01 + atom # 435 + Hellmann-Feynman : -0.129027E-01 0.731894E-01 0.191877E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319089E-03 -0.127033E-03 0.522828E-02 + Hartree pot. SCF incomplete : -0.100026E-06 0.232335E-06 0.109894E-05 + Pulay + GGA : 0.111379E-01 -0.705916E-01 -0.192887E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.144581E-02 0.247103E-02 -0.487063E-02 + atom # 436 + Hellmann-Feynman : -0.543836E-01 0.138486E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419519E-03 -0.500740E-03 -0.131211E-02 + Hartree pot. SCF incomplete : 0.345457E-06 0.939364E-07 0.169924E-05 + Pulay + GGA : 0.517240E-01 -0.132914E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.223974E-02 0.507201E-02 -0.622048E-01 + atom # 437 + Hellmann-Feynman : 0.899093E-01 0.460696E-01 -0.151186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218222E-05 0.346489E-05 0.317482E-04 + Hartree pot. SCF incomplete : 0.395685E-07 0.104981E-06 0.144377E-07 + Pulay + GGA : -0.903976E-01 -0.462281E-01 0.151698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.486000E-03 -0.154905E-03 0.543459E-03 + atom # 438 + Hellmann-Feynman : -0.525579E-02 0.299479E-02 -0.149884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203025E-04 0.115900E-04 -0.142840E-02 + Hartree pot. SCF incomplete : -0.119762E-06 0.878465E-07 -0.132606E-05 + Pulay + GGA : 0.485782E-02 -0.280938E-02 0.123981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.418393E-03 0.197091E-03 -0.273332E-01 + atom # 439 + Hellmann-Feynman : -0.816211E-02 0.632391E-01 -0.688527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295952E-04 0.189915E-04 -0.279508E-03 + Hartree pot. SCF incomplete : 0.440313E-07 0.134984E-06 -0.540242E-06 + Pulay + GGA : 0.829913E-02 -0.615567E-01 0.671101E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : 0.107476E-03 0.170156E-02 -0.177058E-01 + atom # 440 + Hellmann-Feynman : 0.555454E-01 0.369736E-01 0.427757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.917634E-06 -0.145013E-05 0.114246E-03 + Hartree pot. SCF incomplete : 0.710754E-07 -0.240381E-07 0.393793E-06 + Pulay + GGA : -0.557420E-01 -0.367918E-01 -0.427747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.197504E-03 0.180370E-03 0.124036E-03 + atom # 441 + Hellmann-Feynman : 0.441093E-01 -0.254999E-01 0.487591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136384E-04 -0.768572E-05 0.200422E-03 + Hartree pot. SCF incomplete : -0.176212E-07 -0.218824E-07 0.136703E-05 + Pulay + GGA : -0.443892E-01 0.256585E-01 -0.487100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.266274E-03 0.150924E-03 0.693043E-03 + atom # 442 + Hellmann-Feynman : 0.822214E-01 0.246398E-01 -0.487704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603771E-05 -0.104431E-04 -0.126947E-03 + Hartree pot. SCF incomplete : 0.171721E-07 0.480213E-07 -0.137013E-05 + Pulay + GGA : -0.822393E-01 -0.245693E-01 0.488160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.239660E-04 0.601540E-04 0.327491E-03 + atom # 443 + Hellmann-Feynman : 0.570121E-01 -0.413711E-01 0.781656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427652E-05 0.390650E-04 0.218657E-03 + Hartree pot. SCF incomplete : 0.427804E-06 -0.718498E-06 0.129968E-05 + Pulay + GGA : -0.567404E-01 0.405972E-01 -0.783745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.267856E-03 -0.735514E-03 -0.186886E-02 + atom # 444 + Hellmann-Feynman : -0.180589E-01 0.103864E-01 -0.491363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190241E-04 0.983529E-05 -0.224120E-03 + Hartree pot. SCF incomplete : -0.275581E-06 -0.209887E-07 0.524130E-06 + Pulay + GGA : 0.178184E-01 -0.102455E-01 0.490660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.259764E-03 0.150690E-03 -0.926081E-03 + atom # 445 + Hellmann-Feynman : 0.293807E-01 0.264248E-01 0.137803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145254E-04 0.688800E-05 -0.189960E-03 + Hartree pot. SCF incomplete : -0.324609E-06 -0.881750E-07 -0.637376E-06 + Pulay + GGA : -0.299569E-01 -0.254207E-01 -0.141268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.591066E-03 0.101099E-02 -0.365559E-02 + atom # 446 + Hellmann-Feynman : 0.105460E+00 -0.359966E-01 -0.142662E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179746E-02 0.987958E-03 0.901734E-02 + Hartree pot. SCF incomplete : -0.300984E-06 -0.145262E-06 0.345589E-06 + Pulay + GGA : -0.104014E+00 0.315007E-01 0.143337E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.324320E-02 -0.350808E-02 0.765255E-01 + atom # 447 + Hellmann-Feynman : 0.112091E+00 -0.646898E-01 0.250760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314077E-03 0.178998E-03 0.170118E-02 + Hartree pot. SCF incomplete : 0.452800E-06 -0.199480E-06 -0.983829E-06 + Pulay + GGA : -0.109498E+00 0.632324E-01 -0.258457E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.227940E-02 -0.127858E-02 -0.599643E-02 + atom # 448 + Hellmann-Feynman : 0.142999E+00 -0.180376E+00 -0.202053E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199886E-02 -0.318336E-03 -0.796182E-02 + Hartree pot. SCF incomplete : -0.783105E-06 -0.139707E-05 -0.135512E-07 + Pulay + GGA : -0.141821E+00 0.176295E+00 0.208461E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.317605E-02 -0.440069E-02 0.561158E-01 + atom # 449 + Hellmann-Feynman : 0.520280E-01 0.302023E-01 0.200339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.713597E-04 0.223969E-04 0.532586E-02 + Hartree pot. SCF incomplete : 0.104615E-06 0.668513E-07 0.134340E-05 + Pulay + GGA : -0.498190E-01 -0.289303E-01 -0.200885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.228048E-02 0.129451E-02 -0.139825E-03 + atom # 450 + Hellmann-Feynman : -0.853740E-01 0.133065E+00 0.142184E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182969E-03 -0.321645E-03 -0.265189E-02 + Hartree pot. SCF incomplete : 0.255962E-07 -0.268463E-07 0.135925E-05 + Pulay + GGA : 0.821122E-01 -0.128893E+00 -0.142894E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.307881E-02 0.385060E-02 -0.736205E-01 + atom # 451 + Hellmann-Feynman : 0.716990E-01 0.414088E-01 -0.126947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103829E-04 0.664668E-05 0.442818E-04 + Hartree pot. SCF incomplete : 0.443815E-07 0.222386E-07 0.786785E-07 + Pulay + GGA : -0.716770E-01 -0.413971E-01 0.127405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.324632E-04 0.184498E-04 0.502345E-03 + atom # 452 + Hellmann-Feynman : 0.758707E-02 0.479066E-01 -0.244671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210968E-04 -0.341350E-07 -0.141470E-02 + Hartree pot. SCF incomplete : -0.119344E-06 0.395579E-07 -0.131301E-05 + Pulay + GGA : -0.766089E-02 -0.453937E-01 0.215328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.528463E-04 0.251285E-02 -0.307589E-01 + atom # 453 + Hellmann-Feynman : 0.326467E-01 0.146867E-02 -0.679879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327800E-05 0.174034E-05 -0.264979E-03 + Hartree pot. SCF incomplete : 0.313486E-08 0.425618E-08 -0.566609E-06 + Pulay + GGA : -0.311689E-01 -0.113927E-02 0.663543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.147452E-02 0.331150E-03 -0.166014E-01 + atom # 454 + Hellmann-Feynman : 0.513660E-01 0.296705E-01 0.414346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164663E-04 0.957467E-05 0.727698E-04 + Hartree pot. SCF incomplete : -0.262032E-07 0.103188E-08 0.265322E-06 + Pulay + GGA : -0.512578E-01 -0.296055E-01 -0.414062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.124664E-03 0.745962E-04 0.357314E-03 + atom # 455 + Hellmann-Feynman : 0.423571E-01 0.348286E-01 0.456188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221090E-04 0.928735E-05 0.197729E-03 + Hartree pot. SCF incomplete : 0.150201E-07 0.105018E-06 0.113869E-05 + Pulay + GGA : -0.426543E-01 -0.349824E-01 -0.455829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.275044E-03 -0.144373E-03 0.557867E-03 + atom # 456 + Hellmann-Feynman : 0.683360E-01 -0.408126E-01 -0.409258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418404E-05 -0.307620E-05 -0.120046E-03 + Hartree pot. SCF incomplete : -0.388833E-07 -0.155857E-06 -0.126607E-05 + Pulay + GGA : -0.683223E-01 0.409360E-01 0.409664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.178293E-04 0.120220E-03 0.284806E-03 + atom # 457 + Hellmann-Feynman : 0.606064E-02 0.350224E-02 0.600779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250300E-04 0.147628E-04 0.363421E-03 + Hartree pot. SCF incomplete : -0.114258E-05 -0.496579E-06 0.104956E-05 + Pulay + GGA : -0.682009E-02 -0.390997E-02 -0.604410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.735562E-03 -0.393457E-03 -0.326647E-02 + atom # 458 + Hellmann-Feynman : 0.209047E-01 0.192793E-01 -0.397175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707211E-05 -0.141386E-04 -0.234607E-03 + Hartree pot. SCF incomplete : 0.969128E-07 0.121481E-06 0.525967E-06 + Pulay + GGA : -0.210377E-01 -0.190176E-01 0.398066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.125897E-03 0.247672E-03 0.657472E-03 + atom # 459 + Hellmann-Feynman : 0.447217E-01 -0.163945E-01 0.191990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196538E-04 0.146514E-04 -0.184277E-03 + Hartree pot. SCF incomplete : -0.937371E-06 -0.653890E-06 -0.228349E-05 + Pulay + GGA : -0.450074E-01 0.160770E-01 -0.191419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.267051E-03 -0.303486E-03 0.383998E-03 + atom # 460 + Hellmann-Feynman : 0.117982E+00 0.679963E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249724E-03 0.182272E-03 0.605404E-02 + Hartree pot. SCF incomplete : 0.463075E-06 0.246274E-06 0.168355E-06 + Pulay + GGA : -0.118313E+00 -0.681671E-01 0.143406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.808852E-04 0.117512E-04 0.758575E-01 + atom # 461 + Hellmann-Feynman : 0.741463E-01 -0.413752E-01 0.258356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165936E-04 -0.591060E-04 0.205654E-02 + Hartree pot. SCF incomplete : -0.111778E-06 0.957103E-06 -0.630957E-06 + Pulay + GGA : -0.744270E-01 0.409442E-01 -0.269764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : -0.264251E-03 -0.489090E-03 -0.935265E-02 + atom # 462 + Hellmann-Feynman : 0.466630E-02 0.193981E-01 -0.192665E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705506E-03 0.304743E-03 -0.657906E-02 + Hartree pot. SCF incomplete : 0.108531E-05 0.757763E-06 -0.162160E-05 + Pulay + GGA : -0.534898E-02 -0.221456E-01 0.198763E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.239144E-04 -0.244199E-02 0.544051E-01 + atom # 463 + Hellmann-Feynman : 0.568386E-01 -0.475373E-01 0.191878E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.657368E-04 0.311410E-03 0.522824E-02 + Hartree pot. SCF incomplete : 0.158972E-06 -0.144699E-06 0.120343E-05 + Pulay + GGA : -0.554675E-01 0.447048E-01 -0.192889E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.143693E-02 -0.252124E-02 -0.487101E-02 + atom # 464 + Hellmann-Feynman : 0.724655E-01 -0.140295E+00 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151739E-03 0.257773E-03 -0.265170E-02 + Hartree pot. SCF incomplete : 0.532359E-08 0.120536E-06 0.126839E-05 + Pulay + GGA : -0.704829E-01 0.135381E+00 -0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.183094E-02 -0.465617E-02 -0.736154E-01 + atom # 465 + Hellmann-Feynman : 0.848834E-01 0.548287E-01 -0.151137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352007E-05 0.942988E-06 0.318130E-04 + Hartree pot. SCF incomplete : 0.167334E-06 0.537099E-07 -0.382355E-07 + Pulay + GGA : -0.852626E-01 -0.551785E-01 0.151649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.375566E-03 -0.348752E-03 0.543432E-03 + atom # 466 + Hellmann-Feynman : 0.452678E-01 -0.173359E-01 -0.244716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106024E-04 0.182206E-04 -0.141466E-02 + Hartree pot. SCF incomplete : -0.168858E-07 -0.109310E-06 -0.145234E-05 + Pulay + GGA : -0.430925E-01 0.159533E-01 0.215372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.218589E-02 -0.136451E-02 -0.307601E-01 + atom # 467 + Hellmann-Feynman : 0.176111E-01 0.275081E-01 -0.679914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.990250E-07 -0.354271E-05 -0.265003E-03 + Hartree pot. SCF incomplete : -0.322527E-07 -0.571151E-07 -0.565236E-06 + Pulay + GGA : -0.165590E-01 -0.264391E-01 0.663578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.105198E-02 0.106540E-02 -0.166019E-01 + atom # 468 + Hellmann-Feynman : 0.598303E-01 0.296006E-01 0.427747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155444E-05 0.500346E-06 0.115017E-03 + Hartree pot. SCF incomplete : 0.202927E-07 0.117380E-06 0.485897E-06 + Pulay + GGA : -0.597703E-01 -0.298599E-01 -0.427741E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.584335E-04 -0.258704E-03 0.121832E-03 + atom # 469 + Hellmann-Feynman : 0.513481E-01 0.192652E-01 0.456190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187553E-04 0.150535E-04 0.197677E-03 + Hartree pot. SCF incomplete : 0.162235E-07 -0.707481E-07 0.107412E-05 + Pulay + GGA : -0.516285E-01 -0.194454E-01 -0.455832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.261577E-03 -0.165276E-03 0.556996E-03 + atom # 470 + Hellmann-Feynman : -0.124895E-02 0.796156E-01 -0.409281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361244E-06 0.489016E-05 -0.119517E-03 + Hartree pot. SCF incomplete : -0.185545E-06 0.109316E-06 -0.127305E-05 + Pulay + GGA : 0.136119E-02 -0.796642E-01 0.409683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.111694E-03 -0.436036E-04 0.280809E-03 + atom # 471 + Hellmann-Feynman : -0.735767E-02 0.701139E-01 0.781704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.323362E-04 -0.195107E-04 0.219385E-03 + Hartree pot. SCF incomplete : -0.655840E-06 0.379123E-06 0.119112E-05 + Pulay + GGA : 0.679351E-02 -0.694480E-01 -0.783787E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.532479E-03 0.646731E-03 -0.186259E-02 + atom # 472 + Hellmann-Feynman : 0.271525E-01 0.850820E-02 -0.397145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779680E-05 0.124847E-04 -0.234547E-03 + Hartree pot. SCF incomplete : 0.638196E-07 0.516445E-07 0.356494E-06 + Pulay + GGA : -0.269960E-01 -0.874172E-02 0.398041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.148745E-03 -0.220979E-03 0.661190E-03 + atom # 473 + Hellmann-Feynman : 0.808485E-02 0.469889E-01 0.191976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232164E-04 0.905600E-05 -0.184353E-03 + Hartree pot. SCF incomplete : -0.560227E-06 -0.155991E-06 -0.108126E-05 + Pulay + GGA : -0.851790E-02 -0.470487E-01 -0.191406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.410397E-03 -0.509056E-04 0.384359E-03 + atom # 474 + Hellmann-Feynman : 0.214159E-01 0.109511E+00 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173641E-02 0.115537E-02 0.903157E-02 + Hartree pot. SCF incomplete : -0.104238E-06 -0.336218E-06 0.251632E-06 + Pulay + GGA : -0.246117E-01 -0.106009E+00 0.143335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.145947E-02 0.465669E-02 0.765282E-01 + atom # 475 + Hellmann-Feynman : 0.122405E-02 0.848483E-01 0.258385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434150E-04 0.432412E-04 0.205524E-02 + Hartree pot. SCF incomplete : -0.925867E-06 -0.563993E-06 -0.595102E-06 + Pulay + GGA : -0.176294E-02 -0.848127E-01 -0.269795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.583227E-03 0.782720E-04 -0.935539E-02 + atom # 476 + Hellmann-Feynman : 0.192330E-01 -0.586795E-02 -0.192667E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.602494E-03 0.475942E-03 -0.657246E-02 + Hartree pot. SCF incomplete : -0.813532E-06 0.133456E-07 -0.328380E-06 + Pulay + GGA : -0.219417E-01 0.662880E-02 0.198764E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.210706E-02 0.123681E-02 0.543914E-01 + atom # 477 + Hellmann-Feynman : 0.622705E-05 -0.152817E+00 0.194093E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.479560E-08 0.296572E-03 0.486710E-02 + Hartree pot. SCF incomplete : 0.452752E-07 -0.309519E-06 0.152615E-05 + Pulay + GGA : -0.600194E-05 0.145944E+00 -0.195230E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.275189E-06 -0.657621E-02 -0.650291E-02 + atom # 478 + Hellmann-Feynman : 0.926446E-01 -0.116156E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188827E-03 0.552337E-03 -0.131218E-02 + Hartree pot. SCF incomplete : 0.141656E-06 0.229862E-06 0.181947E-05 + Pulay + GGA : -0.891505E-01 0.111064E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.330550E-02 -0.453926E-02 -0.622055E-01 + atom # 479 + Hellmann-Feynman : 0.792509E-05 0.394663E-01 -0.190663E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371389E-08 -0.265550E-04 0.370191E-04 + Hartree pot. SCF incomplete : 0.145656E-06 0.103503E-06 0.515102E-06 + Pulay + GGA : -0.771141E-05 -0.397596E-01 0.188491E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.363051E-06 -0.319804E-03 -0.179629E-03 + atom # 480 + Hellmann-Feynman : -0.111648E-05 -0.604928E-02 -0.149922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298403E-08 -0.235974E-04 -0.142843E-02 + Hartree pot. SCF incomplete : 0.965217E-08 -0.115596E-06 -0.143910E-05 + Pulay + GGA : 0.159142E-05 0.554776E-02 0.124017E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.487582E-06 -0.525230E-03 -0.273348E-01 + atom # 481 + Hellmann-Feynman : 0.507135E-01 -0.387179E-01 -0.688512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169501E-05 -0.349631E-04 -0.279250E-03 + Hartree pot. SCF incomplete : 0.894907E-07 -0.144904E-07 -0.451694E-06 + Pulay + GGA : -0.491601E-01 0.379470E-01 0.671087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.155520E-02 -0.805856E-03 -0.177047E-01 + atom # 482 + Hellmann-Feynman : -0.333039E-05 0.123612E+00 0.517823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114964E-08 -0.389180E-05 0.130412E-03 + Hartree pot. SCF incomplete : 0.721622E-07 0.463046E-06 0.333086E-06 + Pulay + GGA : 0.315847E-05 -0.124202E+00 -0.519109E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.986070E-07 -0.592730E-03 -0.115516E-02 + atom # 483 + Hellmann-Feynman : -0.434107E-05 0.509231E-01 0.487567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.384880E-08 0.162403E-04 0.200333E-03 + Hartree pot. SCF incomplete : -0.114941E-07 -0.117388E-07 0.136031E-05 + Pulay + GGA : 0.460244E-05 -0.512471E-01 -0.487077E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.253730E-06 -0.307800E-03 0.691710E-03 + atom # 484 + Hellmann-Feynman : 0.625003E-01 0.588651E-01 -0.487706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114810E-04 -0.287588E-07 -0.126355E-03 + Hartree pot. SCF incomplete : 0.652779E-07 -0.216778E-08 -0.131444E-05 + Pulay + GGA : -0.624485E-01 -0.589142E-01 0.488164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.403037E-04 -0.491209E-04 0.330579E-03 + atom # 485 + Hellmann-Feynman : -0.180585E-06 -0.407442E-01 0.834613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233364E-07 0.523732E-04 0.332474E-03 + Hartree pot. SCF incomplete : -0.293765E-06 0.178892E-06 0.130279E-05 + Pulay + GGA : -0.255863E-05 0.380068E-01 -0.846751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.300964E-05 -0.268489E-02 -0.118036E-01 + atom # 486 + Hellmann-Feynman : -0.647914E-05 -0.208299E-01 -0.491398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121486E-07 -0.207883E-04 -0.223465E-03 + Hartree pot. SCF incomplete : -0.111727E-06 -0.173001E-06 0.604820E-06 + Pulay + GGA : 0.554824E-05 0.205556E-01 0.490697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.103048E-05 -0.295232E-03 -0.923946E-03 + atom # 487 + Hellmann-Feynman : 0.376153E-01 0.122544E-01 0.137749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359421E-06 -0.134241E-04 -0.186621E-03 + Hartree pot. SCF incomplete : -0.151973E-06 -0.453243E-06 -0.351779E-06 + Pulay + GGA : -0.370450E-01 -0.132440E-01 -0.141221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.569808E-03 -0.100343E-02 -0.365874E-02 + atom # 488 + Hellmann-Feynman : -0.439538E-03 0.118463E+01 -0.138172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424386E-05 0.472872E-02 0.466494E-02 + Hartree pot. SCF incomplete : -0.224032E-06 -0.800618E-06 -0.435567E-06 + Pulay + GGA : 0.541777E-03 -0.119530E+01 0.138822E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.977712E-04 -0.594008E-02 0.696687E-01 + atom # 489 + Hellmann-Feynman : 0.353177E-05 0.129463E+00 0.250837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244536E-07 -0.355030E-03 0.170613E-02 + Hartree pot. SCF incomplete : 0.140013E-05 0.195774E-06 -0.863359E-06 + Pulay + GGA : -0.123353E-04 -0.126392E+00 -0.258498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.742783E-05 0.271613E-02 -0.595577E-02 + atom # 490 + Hellmann-Feynman : -0.846763E-01 0.213864E+00 -0.202049E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770527E-03 0.192321E-02 -0.801223E-02 + Hartree pot. SCF incomplete : -0.334934E-06 0.232502E-07 -0.300174E-06 + Pulay + GGA : 0.815745E-01 -0.210790E+00 0.208464E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.233164E-02 0.499716E-02 0.561365E-01 + atom # 491 + Hellmann-Feynman : -0.115951E+00 -0.667625E-01 0.197803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375185E-04 0.268156E-05 0.463357E-02 + Hartree pot. SCF incomplete : -0.357596E-07 -0.317194E-07 0.227456E-05 + Pulay + GGA : 0.113133E+00 0.651316E-01 -0.198817E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.278027E-02 -0.162823E-02 -0.550601E-02 + atom # 492 + Hellmann-Feynman : -0.102921E-04 -0.746153E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.550428E-08 0.472713E-03 0.328374E-03 + Hartree pot. SCF incomplete : -0.888131E-08 0.746407E-07 0.195402E-05 + Pulay + GGA : 0.100876E-04 0.711578E-01 -0.146781E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.207887E-06 -0.298473E-02 -0.565799E-01 + atom # 493 + Hellmann-Feynman : -0.138061E+00 -0.797375E-01 0.797376E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288186E-04 -0.161083E-04 -0.823580E-05 + Hartree pot. SCF incomplete : -0.374584E-07 -0.228356E-07 0.619680E-06 + Pulay + GGA : 0.137808E+00 0.795868E-01 -0.755666E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.281834E-03 -0.166833E-03 0.409478E-03 + atom # 494 + Hellmann-Feynman : -0.337528E-01 -0.615143E-01 -0.183698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120687E-04 -0.186314E-04 -0.144060E-02 + Hartree pot. SCF incomplete : 0.595048E-07 -0.101730E-06 -0.158627E-05 + Pulay + GGA : 0.313955E-01 0.586945E-01 0.153247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.236931E-02 -0.283859E-02 -0.318928E-01 + atom # 495 + Hellmann-Feynman : 0.390960E-05 -0.956154E-01 -0.748198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262613E-08 0.700101E-05 -0.291049E-03 + Hartree pot. SCF incomplete : 0.471320E-07 -0.714320E-07 -0.347176E-06 + Pulay + GGA : -0.379303E-05 0.920785E-01 0.725667E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : 0.161072E-06 -0.352992E-02 -0.228226E-01 + atom # 496 + Hellmann-Feynman : -0.231274E-01 -0.133922E-01 0.541892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121936E-04 -0.678022E-05 0.117125E-03 + Hartree pot. SCF incomplete : -0.558070E-07 -0.266038E-08 0.264994E-06 + Pulay + GGA : 0.232044E-01 0.134347E-01 -0.543057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.648034E-04 0.356789E-04 -0.104726E-02 + atom # 497 + Hellmann-Feynman : 0.360245E-02 -0.204769E-01 0.471449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345111E-06 0.104425E-04 0.204240E-03 + Hartree pot. SCF incomplete : -0.431090E-07 -0.140714E-06 0.151287E-05 + Pulay + GGA : -0.364868E-02 0.199509E-01 -0.471452E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.466178E-04 -0.515623E-03 0.202753E-03 + atom # 498 + Hellmann-Feynman : 0.385299E-05 -0.441399E-01 -0.541038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593524E-08 -0.368333E-05 -0.154668E-03 + Hartree pot. SCF incomplete : 0.194473E-07 0.231254E-07 -0.156458E-05 + Pulay + GGA : -0.498458E-05 0.441945E-01 0.541086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.110621E-05 0.509793E-04 -0.107954E-03 + atom # 499 + Hellmann-Feynman : -0.174913E+00 -0.100991E+00 0.670085E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148122E-04 -0.488842E-05 0.388724E-03 + Hartree pot. SCF incomplete : -0.623846E-06 -0.315474E-06 0.100541E-05 + Pulay + GGA : 0.172475E+00 0.995979E-01 -0.686467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.245360E-02 -0.139791E-02 -0.159926E-01 + atom # 500 + Hellmann-Feynman : 0.125158E-01 0.674419E-01 -0.509185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117960E-04 0.321725E-04 -0.256528E-03 + Hartree pot. SCF incomplete : -0.110437E-06 -0.802806E-07 0.799462E-06 + Pulay + GGA : -0.126268E-01 -0.680640E-01 0.507644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.122930E-03 -0.590041E-03 -0.179675E-02 + atom # 501 + Hellmann-Feynman : -0.172660E-06 -0.454670E-01 0.937480E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466074E-08 0.306081E-04 -0.165515E-03 + Hartree pot. SCF incomplete : -0.188400E-06 -0.274304E-06 -0.222801E-06 + Pulay + GGA : 0.224985E-06 0.446160E-01 -0.997728E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.131414E-06 -0.820710E-03 -0.619054E-02 + atom # 502 + Hellmann-Feynman : 0.414645E+01 0.239297E+01 -0.542895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169545E-01 -0.976119E-02 0.193734E-01 + Hartree pot. SCF incomplete : -0.891355E-06 -0.774592E-06 -0.132997E-05 + Pulay + GGA : -0.416575E+01 -0.240393E+01 0.538788E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.362520E-01 -0.207193E-01 -0.216992E-01 + atom # 503 + Hellmann-Feynman : -0.226937E+00 -0.229150E+00 0.262736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250703E-03 0.179496E-03 0.218511E-02 + Hartree pot. SCF incomplete : 0.137703E-05 0.118375E-05 -0.136544E-05 + Pulay + GGA : 0.224254E+00 0.225010E+00 -0.287329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.293234E-02 -0.395950E-02 -0.224095E-01 + atom # 504 + Hellmann-Feynman : 0.687620E-04 -0.785604E-01 -0.258747E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317661E-07 0.529069E-03 -0.146686E-01 + Hartree pot. SCF incomplete : -0.478474E-06 -0.404745E-06 0.983781E-06 + Pulay + GGA : -0.415631E-04 0.792084E-01 0.262374E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.267522E-04 0.117663E-02 0.216059E-01 + atom # 505 + Hellmann-Feynman : 0.202547E-03 0.634337E-04 -0.523674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813850E-07 0.124329E-03 0.146954E-01 + Hartree pot. SCF incomplete : 0.292557E-06 -0.315291E-06 0.149338E-04 + Pulay + GGA : -0.179990E-03 -0.126397E-03 0.556422E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.227679E-04 0.610507E-04 0.342191E+00 + atom # 506 + Hellmann-Feynman : -0.149775E-04 -0.811934E-04 0.100133E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107792E-05 0.121679E-04 -0.542274E+00 + Hartree pot. SCF incomplete : 0.511660E-07 -0.107260E-07 0.237761E-05 + Pulay + GGA : 0.144273E-04 0.718291E-04 -0.938900E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.578915E-06 0.279290E-05 0.820582E-01 + atom # 507 + Hellmann-Feynman : -0.907962E-05 0.302505E-03 0.173884E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102272E-05 -0.176292E-04 -0.555043E-01 + Hartree pot. SCF incomplete : 0.980501E-07 -0.976598E-07 0.209571E-05 + Pulay + GGA : 0.418954E-05 -0.180495E-03 -0.130863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : -0.376930E-05 0.104283E-03 0.374703E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1367E-05 + | Change of sum of eigenvalues : -0.2281E-02 eV + | Change of total energy : 0.4435E-07 eV + | Change of forces : 0.3878E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 102 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 552.514 s 552.523 s + | Charge density & force component update : 448.633 s 448.656 s + | Density mixing : 0.072 s 0.027 s + | Hartree multipole update : 0.098 s 0.098 s + | Hartree multipole summation : 26.505 s 26.507 s + | Hartree pot. SCF incomplete forces : 18.014 s 18.015 s + | Integration : 24.864 s 24.865 s + | Solution of K.-S. eqns. : 34.258 s 34.264 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 241.896 MB (on task 2 after allocating d_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.755 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 103 + + Date : 20240614, Time : 000319.528 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000022 + | Charge integration error : 0.0000000022 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.492361E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.489938E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104878 eV/Angstrom + | Dipole correction potential jump : -0.11221144 eV + Time summed over all CPUs for potential: real work 12439.921 s, elapsed 13370.963 s + | RMS charge density error from multipole expansion : 0.425566E-01 + | Average real-space part of the electrostatic potential : -0.24858493 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11761.225 s, elapsed 12680.435 s + | Time get_set_full_local_matrix_scalapack: 1.944653 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.890 s + Finished solving standard eigenproblem + | Time : 21.446 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99277220 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864991 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137842 eV (relative to internal zero) + | Occupation number: 0.84374203 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727149 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727511 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.20182119 Ha -13298481.21082894 eV + | XC energy correction : -34227.75994294 Ha -931384.73638105 eV + | XC potential correction : 44477.61977438 Ha 1210297.61332538 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16361808 Ha 26072.95862549 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015911 Ha -0.00432948 eV + | --------------------------- + | Total energy : -839808.62788624 Ha -22852355.47982990 eV + | Total energy, T -> 0 : -839808.62804535 Ha -22852355.48415938 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820445 Ha -22852355.48848887 eV + + Derived energy quantities: + | Kinetic energy : 852309.72168668 Ha 23192527.54990436 eV + | Electrostatic energy : -1657890.58962998 Ha -45113498.29335320 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721581 eV + | Sum of eigenvalues per atom : -26229.74597797 eV + | Total energy (T->0) per atom : -45073.67945594 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946448 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.841018 s + Time summed over all CPUs for getting density from density matrix: real work 18086.869 s, elapsed 19399.952 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.842545 s + Evaluating density matrix + Finished density matrix calculation + | Time : 78.483 s + | Time get_set_full_local_matrix_scalapack: 4.658893 s + Integration grid: deviation in total charge ( - N_e) = 3.874447E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.499364E-05 0.134020E+00 0.197804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147172E-07 -0.620939E-04 0.463346E-02 + Hartree pot. SCF incomplete : 0.548506E-07 0.143660E-06 0.243627E-05 + Pulay + GGA : 0.543803E-05 -0.130771E+00 -0.198818E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.484523E-06 0.318729E-02 -0.550419E-02 + atom # 2 + Hellmann-Feynman : 0.647015E-01 0.374601E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444836E-03 -0.297640E-03 0.328462E-03 + Hartree pot. SCF incomplete : -0.643494E-07 -0.125669E-06 0.206649E-05 + Pulay + GGA : -0.617113E-01 -0.357341E-01 -0.146781E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.254535E-02 0.142825E-02 -0.565757E-01 + atom # 3 + Hellmann-Feynman : -0.125047E-04 0.159417E+00 0.797576E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360302E-08 0.338961E-04 -0.826434E-05 + Hartree pot. SCF incomplete : 0.202207E-07 0.165772E-06 0.671643E-06 + Pulay + GGA : 0.122877E-04 -0.159129E+00 -0.755785E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.193257E-06 0.322577E-03 0.410314E-03 + atom # 4 + Hellmann-Feynman : -0.620541E-05 -0.418282E-05 -0.176445E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199811E-08 -0.174903E-06 -0.142329E-02 + Hartree pot. SCF incomplete : -0.396947E-08 -0.143132E-07 -0.156773E-05 + Pulay + GGA : 0.635321E-05 -0.390902E-04 0.149428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : 0.145832E-06 -0.434623E-04 -0.284423E-01 + atom # 5 + Hellmann-Feynman : 0.828222E-01 0.477457E-01 -0.748171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610292E-05 -0.349719E-05 -0.291175E-03 + Hartree pot. SCF incomplete : 0.801257E-07 0.354516E-08 -0.207950E-06 + Pulay + GGA : -0.797845E-01 -0.460250E-01 0.725641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.303174E-02 0.171720E-02 -0.228207E-01 + atom # 6 + Hellmann-Feynman : -0.617961E-05 0.267136E-01 0.541852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581124E-08 0.143890E-04 0.117040E-03 + Hartree pot. SCF incomplete : 0.172620E-07 0.109987E-06 0.520322E-06 + Pulay + GGA : 0.641527E-05 -0.268014E-01 -0.543015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.247109E-06 -0.732316E-04 -0.104541E-02 + atom # 7 + Hellmann-Feynman : -0.685178E-05 -0.571569E-04 0.548951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980038E-08 0.239216E-06 0.260551E-03 + Hartree pot. SCF incomplete : -0.249218E-07 -0.376070E-07 0.201588E-05 + Pulay + GGA : 0.609169E-05 0.546937E-04 -0.550086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.775215E-06 -0.226155E-05 -0.872366E-03 + atom # 8 + Hellmann-Feynman : 0.382806E-01 0.220507E-01 -0.541015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.347742E-05 0.191685E-05 -0.154469E-03 + Hartree pot. SCF incomplete : -0.783484E-07 -0.718706E-07 -0.158326E-05 + Pulay + GGA : -0.383289E-01 -0.220804E-01 0.541064E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.449535E-04 -0.278811E-04 -0.107269E-03 + atom # 9 + Hellmann-Feynman : -0.938244E-05 0.201815E+00 0.670172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139384E-07 0.173439E-04 0.385653E-03 + Hartree pot. SCF incomplete : 0.304609E-06 0.687331E-06 0.129119E-05 + Pulay + GGA : 0.753525E-05 -0.198969E+00 -0.686558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.152864E-05 0.286443E-02 -0.159995E-01 + atom # 10 + Hellmann-Feynman : 0.133608E-05 -0.316406E-04 -0.427791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597715E-09 -0.497120E-06 -0.263550E-03 + Hartree pot. SCF incomplete : 0.726689E-07 -0.158023E-06 0.523460E-06 + Pulay + GGA : -0.201283E-05 0.380434E-04 0.425816E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.604678E-06 0.574758E-05 -0.223787E-02 + atom # 11 + Hellmann-Feynman : 0.394720E-01 0.227732E-01 0.937991E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246961E-04 -0.151526E-04 -0.167471E-03 + Hartree pot. SCF incomplete : 0.593221E-07 0.928246E-07 -0.245300E-07 + Pulay + GGA : -0.387290E-01 -0.223242E-01 -0.998224E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.718348E-03 0.433890E-03 -0.619073E-02 + atom # 12 + Hellmann-Feynman : 0.213013E-03 -0.478838E+01 -0.542777E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.341370E-05 0.195626E-01 0.193509E-01 + Hartree pot. SCF incomplete : -0.348809E-07 0.753360E-06 -0.319469E-06 + Pulay + GGA : -0.348189E-03 0.481056E+01 0.538673E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.131797E-03 0.417460E-01 -0.216844E-01 + atom # 13 + Hellmann-Feynman : -0.507309E-04 -0.164091E-03 0.557095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.745105E-07 0.290348E-05 0.153999E-02 + Hartree pot. SCF incomplete : -0.479593E-06 0.292362E-06 -0.566265E-06 + Pulay + GGA : 0.462929E-04 0.128097E-03 -0.591573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.499218E-05 -0.327974E-04 -0.329381E-01 + atom # 14 + Hellmann-Feynman : 0.685443E-01 0.388927E-01 -0.258669E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.381539E-03 -0.209056E-03 -0.146278E-01 + Hartree pot. SCF incomplete : 0.308077E-06 0.265728E-06 0.502781E-06 + Pulay + GGA : -0.692670E-01 -0.393084E-01 0.262303E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : -0.110399E-02 -0.624526E-03 0.217119E-01 + atom # 15 + Hellmann-Feynman : -0.952418E-01 0.892607E-01 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201653E-03 -0.232319E-03 0.489637E-02 + Hartree pot. SCF incomplete : -0.131773E-06 0.234013E-07 0.198444E-05 + Pulay + GGA : 0.916331E-01 -0.850284E-01 -0.200389E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.340713E-02 0.400002E-02 -0.440675E-02 + atom # 16 + Hellmann-Feynman : -0.106993E-05 0.926059E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331084E-07 -0.657607E-03 -0.908682E-03 + Hartree pot. SCF incomplete : 0.793119E-07 -0.125875E-06 0.142273E-05 + Pulay + GGA : 0.625102E-06 -0.876967E-01 -0.145248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.332406E-06 0.425145E-02 -0.602575E-01 + atom # 17 + Hellmann-Feynman : -0.837361E-01 -0.422503E-01 -0.407556E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.792020E-05 0.173262E-04 0.407714E-04 + Hartree pot. SCF incomplete : -0.184128E-06 -0.123538E-06 0.343333E-06 + Pulay + GGA : 0.838874E-01 0.424913E-01 0.408601E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : 0.159051E-03 0.258158E-03 0.145623E-03 + atom # 18 + Hellmann-Feynman : -0.364203E-01 0.599752E-01 -0.183775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.996799E-05 0.195228E-04 -0.144069E-02 + Hartree pot. SCF incomplete : -0.636265E-07 0.118916E-06 -0.130183E-05 + Pulay + GGA : 0.351927E-01 -0.565878E-01 0.153321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.123758E-02 0.340701E-02 -0.318956E-01 + atom # 19 + Hellmann-Feynman : -0.862892E-05 -0.541359E-02 -0.684845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879131E-09 0.192650E-04 -0.283444E-03 + Hartree pot. SCF incomplete : 0.166440E-06 0.104772E-06 -0.684867E-07 + Pulay + GGA : 0.813858E-05 0.615614E-02 0.665660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.323017E-06 0.761917E-03 -0.194687E-01 + atom # 20 + Hellmann-Feynman : -0.572851E-01 -0.811959E-01 0.504787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689449E-05 -0.173367E-05 0.119701E-03 + Hartree pot. SCF incomplete : -0.204966E-06 -0.287180E-07 0.355265E-06 + Pulay + GGA : 0.572527E-01 0.813917E-01 -0.505626E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.257243E-04 0.194015E-03 -0.719117E-03 + atom # 21 + Hellmann-Feynman : -0.195647E-01 0.709778E-02 0.471466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.867016E-05 -0.436944E-05 0.203941E-03 + Hartree pot. SCF incomplete : -0.537609E-07 -0.519335E-08 0.159724E-05 + Pulay + GGA : 0.191343E-01 -0.679444E-02 -0.471470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.421786E-03 0.298962E-03 0.202186E-03 + atom # 22 + Hellmann-Feynman : -0.210782E-05 -0.551970E-01 -0.514359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235295E-08 -0.136310E-04 -0.141243E-03 + Hartree pot. SCF incomplete : 0.123681E-06 -0.241729E-07 -0.129494E-05 + Pulay + GGA : 0.161529E-05 0.554394E-01 0.514352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.371209E-06 0.228708E-03 -0.149784E-03 + atom # 23 + Hellmann-Feynman : 0.752028E-01 0.370917E-01 0.805344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334027E-04 -0.169446E-04 0.389609E-03 + Hartree pot. SCF incomplete : 0.232197E-06 0.132485E-05 0.295552E-05 + Pulay + GGA : -0.758798E-01 -0.331557E-01 -0.816981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.643374E-03 0.392036E-02 -0.112453E-01 + atom # 24 + Hellmann-Feynman : 0.520952E-01 -0.445155E-01 -0.509175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334866E-04 -0.617186E-05 -0.257436E-03 + Hartree pot. SCF incomplete : 0.114131E-06 -0.982267E-07 0.691902E-06 + Pulay + GGA : -0.525776E-01 0.449264E-01 0.507638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.448745E-03 0.404699E-03 -0.179360E-02 + atom # 25 + Hellmann-Feynman : 0.282539E-05 -0.872337E-01 0.381888E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.276532E-08 -0.138376E-04 -0.188058E-03 + Hartree pot. SCF incomplete : 0.222714E-06 -0.627655E-06 -0.827308E-06 + Pulay + GGA : -0.296768E-05 0.890198E-01 -0.440494E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.776634E-07 0.177164E-02 -0.604945E-02 + atom # 26 + Hellmann-Feynman : 0.121340E+00 -0.310301E+00 -0.146495E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205116E-02 -0.182376E-02 0.388360E-02 + Hartree pot. SCF incomplete : 0.478345E-06 -0.751388E-06 0.858174E-06 + Pulay + GGA : -0.120983E+00 0.314379E+00 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : 0.240930E-02 0.225340E-02 0.674172E-01 + atom # 27 + Hellmann-Feynman : -0.852284E-01 0.310689E+00 0.263191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268776E-03 0.133035E-03 0.218363E-02 + Hartree pot. SCF incomplete : -0.862687E-06 -0.130729E-05 -0.972178E-06 + Pulay + GGA : 0.829992E-01 -0.306198E+00 -0.287836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.196128E-02 0.462228E-02 -0.224621E-01 + atom # 28 + Hellmann-Feynman : 0.397334E-04 -0.860067E+00 -0.128395E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105808E-05 0.176971E-02 -0.397439E-02 + Hartree pot. SCF incomplete : -0.230745E-06 -0.591804E-06 0.828134E-06 + Pulay + GGA : -0.249287E-04 0.849016E+00 0.134122E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.156320E-04 -0.928170E-02 0.532914E-01 + atom # 29 + Hellmann-Feynman : 0.213666E-01 0.270591E-01 0.193934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222939E-03 -0.692419E-04 0.529327E-02 + Hartree pot. SCF incomplete : -0.671379E-07 0.719665E-07 0.131508E-05 + Pulay + GGA : -0.209891E-01 -0.261222E-01 -0.194693E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.600367E-03 0.867729E-03 -0.229927E-02 + atom # 30 + Hellmann-Feynman : -0.494395E-01 0.148386E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414664E-04 -0.690762E-03 -0.184551E-02 + Hartree pot. SCF incomplete : -0.429995E-08 -0.299117E-07 0.187721E-05 + Pulay + GGA : 0.470612E-01 -0.143139E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.233687E-02 0.455605E-02 -0.660687E-01 + atom # 31 + Hellmann-Feynman : 0.815276E-01 -0.316967E-01 -0.835605E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322367E-05 0.472124E-05 0.484913E-04 + Hartree pot. SCF incomplete : 0.161127E-06 -0.329966E-07 0.331048E-07 + Pulay + GGA : -0.816382E-01 0.317252E-01 0.839249E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.107244E-03 0.331845E-04 0.412844E-03 + atom # 32 + Hellmann-Feynman : -0.190936E-01 0.279753E-01 -0.220704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.226925E-04 0.103732E-04 -0.142345E-02 + Hartree pot. SCF incomplete : -0.692891E-07 -0.240402E-07 -0.116279E-05 + Pulay + GGA : 0.176866E-01 -0.277250E-01 0.190459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.142981E-02 0.260627E-03 -0.316697E-01 + atom # 33 + Hellmann-Feynman : -0.916967E-02 0.728459E-01 -0.718568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141634E-05 -0.617108E-05 -0.272519E-03 + Hartree pot. SCF incomplete : 0.636518E-07 0.103790E-06 -0.258608E-06 + Pulay + GGA : 0.105450E-01 -0.715982E-01 0.699791E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.137399E-02 0.124156E-02 -0.190492E-01 + atom # 34 + Hellmann-Feynman : 0.574727E-01 0.144798E-01 0.545299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357701E-05 0.175951E-04 0.941197E-04 + Hartree pot. SCF incomplete : 0.265651E-06 -0.471362E-07 0.487233E-06 + Pulay + GGA : -0.579364E-01 -0.140567E-01 -0.545376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.466959E-03 0.440663E-03 0.175782E-04 + atom # 35 + Hellmann-Feynman : 0.106619E-01 -0.135447E-01 0.438682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832001E-05 -0.171093E-04 0.178355E-03 + Hartree pot. SCF incomplete : 0.834863E-08 0.262007E-07 0.135780E-05 + Pulay + GGA : -0.103485E-01 0.135911E-01 -0.438546E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.305019E-03 0.292667E-04 0.314832E-03 + atom # 36 + Hellmann-Feynman : -0.461479E-01 0.617280E-01 -0.464429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.776521E-06 0.380414E-06 -0.127111E-03 + Hartree pot. SCF incomplete : -0.946326E-08 0.235393E-06 -0.134729E-05 + Pulay + GGA : 0.460552E-01 -0.618505E-01 0.465655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.919090E-04 -0.121848E-03 0.109786E-02 + atom # 37 + Hellmann-Feynman : 0.764357E-01 -0.112959E+00 0.618984E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533860E-05 -0.313510E-06 0.242967E-03 + Hartree pot. SCF incomplete : -0.870663E-07 0.207663E-06 0.177107E-05 + Pulay + GGA : -0.769962E-01 0.113037E+00 -0.621837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.555285E-03 0.772965E-04 -0.260822E-02 + atom # 38 + Hellmann-Feynman : -0.152782E-01 0.638765E-01 -0.476096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288883E-05 -0.439769E-05 -0.228254E-03 + Hartree pot. SCF incomplete : 0.102722E-06 0.289975E-06 0.910351E-06 + Pulay + GGA : 0.153768E-01 -0.634134E-01 0.475429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : 0.957693E-04 0.459026E-03 -0.894342E-03 + atom # 39 + Hellmann-Feynman : -0.126021E+00 0.908682E-01 0.108356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158427E-04 0.206657E-04 -0.143506E-03 + Hartree pot. SCF incomplete : -0.544903E-06 -0.333723E-06 -0.145868E-05 + Pulay + GGA : 0.125904E+00 -0.895061E-01 -0.112215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.132960E-03 0.138245E-02 -0.400439E-02 + atom # 40 + Hellmann-Feynman : 0.228304E-01 -0.127874E+00 -0.141930E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.510681E-04 -0.567794E-03 0.605386E-02 + Hartree pot. SCF incomplete : -0.337114E-06 -0.344634E-06 -0.165402E-06 + Pulay + GGA : -0.227739E-01 0.128362E+00 0.142631E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.107263E-03 -0.808515E-04 0.760893E-01 + atom # 41 + Hellmann-Feynman : 0.553686E-01 -0.154308E+00 0.286410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247968E-04 0.529561E-04 0.180693E-02 + Hartree pot. SCF incomplete : -0.662126E-06 -0.763895E-06 -0.271873E-06 + Pulay + GGA : -0.558178E-01 0.153272E+00 -0.295772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.474687E-03 -0.983623E-03 -0.755527E-02 + atom # 42 + Hellmann-Feynman : 0.227768E-01 -0.941111E-01 -0.213620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881232E-03 0.296555E-03 -0.696958E-02 + Hartree pot. SCF incomplete : 0.979450E-06 0.695282E-06 -0.807946E-06 + Pulay + GGA : -0.232156E-01 0.939169E-01 0.219515E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.443393E-03 0.103033E-03 0.519752E-01 + atom # 43 + Hellmann-Feynman : 0.339621E-01 0.519846E-02 0.193938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678445E-04 0.199375E-03 0.529325E-02 + Hartree pot. SCF incomplete : 0.256622E-07 -0.318843E-07 0.135256E-05 + Pulay + GGA : -0.329590E-01 -0.534446E-02 -0.194697E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.107094E-02 0.533431E-04 -0.229569E-02 + atom # 44 + Hellmann-Feynman : 0.593511E-01 0.343767E-01 0.142839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204690E-03 -0.159049E-03 -0.286373E-02 + Hartree pot. SCF incomplete : 0.869610E-07 0.223935E-07 0.149656E-05 + Pulay + GGA : -0.574385E-01 -0.332726E-01 -0.143517E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.170803E-02 0.945101E-03 -0.706119E-01 + atom # 45 + Hellmann-Feynman : 0.133283E-01 0.864938E-01 -0.835205E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552948E-05 0.126168E-05 0.486972E-04 + Hartree pot. SCF incomplete : 0.384126E-07 0.114034E-06 0.676585E-07 + Pulay + GGA : -0.133558E-01 -0.866088E-01 0.838850E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.219086E-04 -0.113649E-03 0.413269E-03 + atom # 46 + Hellmann-Feynman : -0.281747E-01 -0.162616E-01 -0.188280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132977E-05 -0.923250E-06 -0.141006E-02 + Hartree pot. SCF incomplete : -0.501811E-07 -0.273011E-07 -0.125842E-05 + Pulay + GGA : 0.260444E-01 0.149889E-01 0.161374E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.213171E-02 -0.127373E-02 -0.283172E-01 + atom # 47 + Hellmann-Feynman : 0.341088E-01 0.196434E-01 -0.805954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415153E-05 -0.247722E-05 -0.241590E-03 + Hartree pot. SCF incomplete : 0.680332E-09 -0.213224E-07 -0.772855E-06 + Pulay + GGA : -0.326084E-01 -0.188092E-01 0.784974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.149627E-02 0.831787E-03 -0.212223E-01 + atom # 48 + Hellmann-Feynman : 0.412496E-01 0.425509E-01 0.545302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132718E-04 -0.114405E-04 0.945985E-04 + Hartree pot. SCF incomplete : 0.104939E-06 0.216596E-06 0.616312E-06 + Pulay + GGA : -0.411177E-01 -0.431639E-01 -0.545379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.145273E-03 -0.624230E-03 0.183498E-04 + atom # 49 + Hellmann-Feynman : -0.344628E-01 -0.199006E-01 0.437608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178306E-04 -0.967870E-05 0.200314E-03 + Hartree pot. SCF incomplete : 0.304312E-07 0.256767E-07 0.113387E-05 + Pulay + GGA : 0.347476E-01 0.200654E-01 -0.437091E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : 0.266936E-03 0.155109E-03 0.718744E-03 + atom # 50 + Hellmann-Feynman : 0.124615E+00 0.719484E-01 -0.474850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748390E-05 -0.432076E-05 -0.117876E-03 + Hartree pot. SCF incomplete : 0.127544E-06 0.343523E-07 -0.135328E-05 + Pulay + GGA : -0.124653E+00 -0.719685E-01 0.475344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.453986E-04 -0.244368E-04 0.374492E-03 + atom # 51 + Hellmann-Feynman : -0.596847E-01 0.122681E+00 0.619038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228978E-05 0.708244E-05 0.244267E-03 + Hartree pot. SCF incomplete : 0.219732E-05 -0.158474E-06 0.333684E-05 + Pulay + GGA : 0.594431E-01 -0.123168E+00 -0.621892E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.237152E-03 -0.480000E-03 -0.260692E-02 + atom # 52 + Hellmann-Feynman : 0.390997E-01 0.225939E-01 -0.443226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499238E-05 0.254911E-05 -0.289330E-03 + Hartree pot. SCF incomplete : 0.887918E-07 0.524586E-07 0.795684E-06 + Pulay + GGA : -0.389651E-01 -0.225082E-01 0.445209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : 0.139690E-03 0.883472E-04 0.169413E-02 + atom # 53 + Hellmann-Feynman : 0.407474E-01 0.235625E-01 0.138327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237118E-05 -0.188634E-05 -0.177540E-03 + Hartree pot. SCF incomplete : 0.304401E-08 0.342127E-06 -0.488504E-06 + Pulay + GGA : -0.409570E-01 -0.236644E-01 -0.137533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.211940E-03 -0.103395E-03 0.616001E-03 + atom # 54 + Hellmann-Feynman : -0.991864E-01 0.836396E-01 -0.141927E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500442E-03 0.387836E-03 0.603240E-02 + Hartree pot. SCF incomplete : -0.792482E-06 0.483050E-06 0.916667E-06 + Pulay + GGA : 0.996144E-01 -0.838072E-01 0.142628E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.732388E-04 0.220787E-03 0.760977E-01 + atom # 55 + Hellmann-Feynman : 0.150787E-01 0.862022E-02 0.182535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569259E-04 -0.326669E-04 0.200838E-02 + Hartree pot. SCF incomplete : -0.698547E-06 0.376835E-06 -0.987164E-06 + Pulay + GGA : -0.161990E-01 -0.922752E-02 -0.192387E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.117786E-02 -0.639593E-03 -0.784446E-02 + atom # 56 + Hellmann-Feynman : -0.401437E-01 -0.234082E-01 -0.175620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514873E-03 0.308022E-03 -0.658739E-02 + Hartree pot. SCF incomplete : -0.114493E-05 0.493559E-06 0.189508E-06 + Pulay + GGA : 0.385031E-01 0.224380E-01 0.181437E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.112694E-02 -0.661680E-03 0.515865E-01 + atom # 57 + Hellmann-Feynman : 0.295355E-01 -0.126898E+00 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840374E-04 0.262306E-03 0.489641E-02 + Hartree pot. SCF incomplete : -0.610101E-07 -0.106118E-06 0.210038E-05 + Pulay + GGA : -0.276727E-01 0.121651E+00 -0.200388E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.177876E-02 -0.498445E-02 -0.440788E-02 + atom # 58 + Hellmann-Feynman : 0.103738E+00 -0.116790E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542285E-03 0.319856E-03 -0.184575E-02 + Hartree pot. SCF incomplete : -0.103630E-06 0.989228E-07 0.198410E-05 + Pulay + GGA : -0.100385E+00 0.112108E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.280999E-02 -0.436261E-02 -0.660691E-01 + atom # 59 + Hellmann-Feynman : -0.784996E-01 -0.514016E-01 -0.407271E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186009E-04 -0.984951E-06 0.408345E-04 + Hartree pot. SCF incomplete : -0.230239E-06 -0.358420E-07 0.380150E-06 + Pulay + GGA : 0.787869E-01 0.514054E-01 0.408320E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.305670E-03 0.280523E-05 0.146096E-03 + atom # 60 + Hellmann-Feynman : 0.146071E-01 -0.304983E-01 -0.220759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215300E-05 -0.251099E-04 -0.142340E-02 + Hartree pot. SCF incomplete : -0.981983E-07 -0.389492E-07 -0.124944E-05 + Pulay + GGA : -0.150601E-01 0.290919E-01 0.190513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.455263E-03 -0.143150E-02 -0.316710E-01 + atom # 61 + Hellmann-Feynman : 0.585135E-01 -0.443625E-01 -0.718592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597840E-05 0.190257E-05 -0.272513E-03 + Hartree pot. SCF incomplete : 0.126585E-06 0.584587E-07 -0.301003E-06 + Pulay + GGA : -0.567187E-01 0.448837E-01 0.699814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.178892E-02 0.523218E-03 -0.190511E-01 + atom # 62 + Hellmann-Feynman : -0.989711E-01 -0.902618E-02 0.504788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202811E-05 0.702554E-05 0.120128E-03 + Hartree pot. SCF incomplete : -0.178736E-06 -0.795012E-07 0.649577E-06 + Pulay + GGA : 0.991222E-01 0.890041E-02 -0.505627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.153021E-03 -0.118825E-03 -0.718274E-03 + atom # 63 + Hellmann-Feynman : -0.642573E-02 0.160165E-01 0.438674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190440E-04 0.197400E-05 0.178407E-03 + Hartree pot. SCF incomplete : -0.319675E-07 0.110173E-07 0.135870E-05 + Pulay + GGA : 0.662107E-02 -0.157701E-01 -0.438540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.176265E-03 0.248393E-03 0.314099E-03 + atom # 64 + Hellmann-Feynman : 0.304041E-01 -0.708064E-01 -0.464437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108127E-05 0.217720E-06 -0.127058E-03 + Hartree pot. SCF incomplete : 0.185282E-06 -0.526818E-07 -0.140376E-05 + Pulay + GGA : -0.305578E-01 0.707883E-01 0.465663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.152440E-03 -0.179448E-04 0.109759E-02 + atom # 65 + Hellmann-Feynman : 0.697649E-01 0.465587E-01 0.805233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.743826E-06 0.439816E-04 0.392803E-03 + Hartree pot. SCF incomplete : 0.684264E-06 0.303185E-06 0.192315E-05 + Pulay + GGA : -0.667179E-01 -0.490902E-01 -0.816874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.304693E-02 -0.248727E-02 -0.112465E-01 + atom # 66 + Hellmann-Feynman : 0.476345E-01 -0.451365E-01 -0.476114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452541E-05 -0.381475E-06 -0.227586E-03 + Hartree pot. SCF incomplete : -0.152188E-07 -0.127478E-06 0.413910E-06 + Pulay + GGA : -0.471891E-01 0.449960E-01 0.475450E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.440803E-03 -0.140991E-03 -0.890818E-03 + atom # 67 + Hellmann-Feynman : 0.157174E-01 -0.154576E+00 0.108320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989211E-05 -0.229242E-04 -0.142718E-03 + Hartree pot. SCF incomplete : 0.104828E-06 0.169736E-06 -0.485112E-07 + Pulay + GGA : -0.146088E-01 0.153803E+00 -0.112182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.111855E-02 -0.795111E-03 -0.400562E-02 + atom # 68 + Hellmann-Feynman : -0.207762E+00 0.259868E+00 -0.146494E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524571E-03 0.274373E-02 0.383716E-02 + Hartree pot. SCF incomplete : -0.242396E-06 0.189222E-07 -0.606991E-06 + Pulay + GGA : 0.211431E+00 -0.261553E+00 0.147128E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.314436E-02 0.105871E-02 0.673120E-01 + atom # 69 + Hellmann-Feynman : -0.106089E+00 0.125151E+00 0.286425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369133E-04 -0.454325E-04 0.180970E-02 + Hartree pot. SCF incomplete : -0.321971E-07 0.779517E-06 -0.295573E-06 + Pulay + GGA : 0.104900E+00 -0.124961E+00 -0.295764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.115184E-02 0.145832E-03 -0.752939E-02 + atom # 70 + Hellmann-Feynman : -0.697993E-01 0.664200E-01 -0.213629E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.674994E-03 0.647664E-03 -0.697824E-02 + Hartree pot. SCF incomplete : 0.263819E-06 -0.408761E-06 -0.591249E-06 + Pulay + GGA : 0.694243E-01 -0.667830E-01 0.219525E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.300327E-03 0.284268E-03 0.519847E-01 + atom # 71 + Hellmann-Feynman : 0.115945E+00 -0.667645E-01 0.197803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.375433E-04 0.267900E-05 0.463361E-02 + Hartree pot. SCF incomplete : 0.219961E-06 -0.597260E-07 0.242135E-05 + Pulay + GGA : -0.113127E+00 0.651341E-01 -0.198817E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.278056E-02 -0.162777E-02 -0.550638E-02 + atom # 72 + Hellmann-Feynman : 0.801213E-01 -0.461459E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534576E-03 0.267692E-03 -0.908687E-03 + Hartree pot. SCF incomplete : -0.907351E-07 0.700877E-07 0.140866E-05 + Pulay + GGA : -0.758727E-01 0.436885E-01 -0.145248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.371400E-02 -0.218960E-02 -0.602599E-01 + atom # 73 + Hellmann-Feynman : 0.138061E+00 -0.797519E-01 0.797585E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288272E-04 -0.161090E-04 -0.821713E-05 + Hartree pot. SCF incomplete : 0.198099E-06 -0.795365E-07 0.671766E-06 + Pulay + GGA : -0.137809E+00 0.796015E-01 -0.756058E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.281424E-03 -0.166586E-03 0.407731E-03 + atom # 74 + Hellmann-Feynman : 0.337540E-01 -0.615188E-01 -0.183710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120688E-04 -0.186336E-04 -0.144060E-02 + Hartree pot. SCF incomplete : 0.653756E-07 -0.143381E-06 -0.134970E-05 + Pulay + GGA : -0.313965E-01 0.586987E-01 0.153259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.236960E-02 -0.283892E-02 -0.318935E-01 + atom # 75 + Hellmann-Feynman : -0.470935E-02 0.268671E-02 -0.684861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165701E-04 -0.958599E-05 -0.283400E-03 + Hartree pot. SCF incomplete : 0.431887E-07 0.354228E-07 -0.216640E-06 + Pulay + GGA : 0.537905E-02 -0.310486E-02 0.665676E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.686319E-03 -0.427708E-03 -0.194683E-01 + atom # 76 + Hellmann-Feynman : 0.231357E-01 -0.134048E-01 0.541894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121970E-04 -0.678818E-05 0.117129E-03 + Hartree pot. SCF incomplete : 0.215047E-06 -0.638518E-07 0.610561E-06 + Pulay + GGA : -0.232128E-01 0.134475E-01 -0.543059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.647320E-04 0.358165E-04 -0.104744E-02 + atom # 77 + Hellmann-Feynman : -0.360487E-02 -0.204732E-01 0.471451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339861E-06 0.104477E-04 0.204228E-03 + Hartree pot. SCF incomplete : -0.600906E-07 -0.871664E-07 0.153009E-05 + Pulay + GGA : 0.365160E-02 0.199473E-01 -0.471453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.470148E-04 -0.515562E-03 0.204051E-03 + atom # 78 + Hellmann-Feynman : -0.478811E-01 0.276524E-01 -0.514377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114662E-04 0.648220E-05 -0.141128E-03 + Hartree pot. SCF incomplete : -0.595698E-07 0.780036E-07 -0.131109E-05 + Pulay + GGA : 0.480887E-01 -0.277727E-01 0.514370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.196084E-03 -0.113756E-03 -0.149384E-03 + atom # 79 + Hellmann-Feynman : 0.174903E+00 -0.100995E+00 0.670094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148245E-04 -0.488434E-05 0.388721E-03 + Hartree pot. SCF incomplete : 0.770707E-06 -0.169170E-06 0.113921E-05 + Pulay + GGA : -0.172468E+00 0.996030E-01 -0.686477E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.245064E-02 -0.139740E-02 -0.159934E-01 + atom # 80 + Hellmann-Feynman : -0.125328E-01 0.674414E-01 -0.509193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117951E-04 0.321635E-04 -0.256533E-03 + Hartree pot. SCF incomplete : -0.575172E-07 0.178176E-06 0.589341E-06 + Pulay + GGA : 0.126435E-01 -0.680630E-01 0.507653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.122435E-03 -0.589230E-03 -0.179629E-02 + atom # 81 + Hellmann-Feynman : -0.755711E-01 0.436539E-01 0.381393E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116668E-04 0.703324E-05 -0.186047E-03 + Hartree pot. SCF incomplete : -0.130753E-06 0.258587E-06 -0.557335E-06 + Pulay + GGA : 0.771093E-01 -0.445322E-01 -0.440113E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.152637E-02 -0.871004E-03 -0.605857E-02 + atom # 82 + Hellmann-Feynman : -0.414683E+01 0.239344E+01 -0.542874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169504E-01 -0.975490E-02 0.193673E-01 + Hartree pot. SCF incomplete : 0.379976E-06 -0.471614E-06 0.371107E-06 + Pulay + GGA : 0.416616E+01 -0.240457E+01 0.538774E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.362795E-01 -0.208875E-01 -0.216274E-01 + atom # 83 + Hellmann-Feynman : 0.226887E+00 -0.229172E+00 0.262747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250740E-03 0.179527E-03 0.218528E-02 + Hartree pot. SCF incomplete : 0.183786E-06 -0.492123E-06 -0.481142E-06 + Pulay + GGA : -0.224216E+00 0.225034E+00 -0.287347E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.292142E-02 -0.395925E-02 -0.224153E-01 + atom # 84 + Hellmann-Feynman : -0.744540E+00 0.429775E+00 -0.128414E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151094E-02 -0.852910E-03 -0.399000E-02 + Hartree pot. SCF incomplete : -0.474200E-06 -0.187765E-06 0.855756E-06 + Pulay + GGA : 0.734912E+00 -0.424275E+00 0.134151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.811746E-02 0.464700E-02 0.533757E-01 + atom # 85 + Hellmann-Feynman : 0.132483E+00 0.766097E-01 0.194086E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273399E-03 -0.176658E-03 0.486722E-02 + Hartree pot. SCF incomplete : 0.223676E-06 0.415406E-07 0.185058E-05 + Pulay + GGA : -0.126534E+00 -0.731796E-01 -0.195224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.567549E-02 0.325345E-02 -0.650584E-02 + atom # 86 + Hellmann-Feynman : 0.147010E+00 -0.220006E-01 0.144614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.608443E-03 -0.174090E-03 -0.131219E-02 + Hartree pot. SCF incomplete : 0.410754E-07 -0.237378E-06 0.174544E-05 + Pulay + GGA : -0.140858E+00 0.215188E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.554379E-02 -0.656179E-03 -0.622024E-01 + atom # 87 + Hellmann-Feynman : -0.341135E-01 -0.197084E-01 -0.190241E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234604E-04 0.139723E-04 0.371028E-04 + Hartree pot. SCF incomplete : -0.903758E-07 -0.154167E-06 0.566822E-06 + Pulay + GGA : 0.343649E-01 0.198502E-01 0.188049E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.274792E-03 0.155660E-03 -0.181481E-03 + atom # 88 + Hellmann-Feynman : 0.701460E-01 0.153294E-02 -0.183766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220196E-04 -0.136547E-05 -0.144071E-02 + Hartree pot. SCF incomplete : 0.332556E-07 -0.947900E-07 -0.139182E-05 + Pulay + GGA : -0.665627E-01 -0.222701E-02 0.153312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.360537E-02 -0.695532E-03 -0.318954E-01 + atom # 89 + Hellmann-Feynman : 0.588371E-01 -0.245877E-01 -0.688513E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312907E-04 0.162504E-04 -0.279364E-03 + Hartree pot. SCF incomplete : 0.141283E-07 -0.819704E-07 -0.352939E-06 + Pulay + GGA : -0.574229E-01 0.235808E-01 0.671088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.144552E-02 -0.990787E-03 -0.177045E-01 + atom # 90 + Hellmann-Feynman : -0.107020E+00 -0.618185E-01 0.517801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.382767E-05 0.213692E-05 0.129547E-03 + Hartree pot. SCF incomplete : -0.327232E-06 -0.244763E-06 0.472448E-06 + Pulay + GGA : 0.107532E+00 0.621128E-01 -0.519087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.515598E-03 0.296198E-03 -0.115583E-02 + atom # 91 + Hellmann-Feynman : 0.159187E-01 0.133644E-01 0.471446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823826E-05 -0.490980E-05 0.203881E-03 + Hartree pot. SCF incomplete : -0.735779E-08 0.402339E-08 0.147776E-05 + Pulay + GGA : -0.154404E-01 -0.131433E-01 -0.471448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.470065E-03 0.216216E-03 0.204062E-03 + atom # 92 + Hellmann-Feynman : -0.197556E-01 -0.834890E-01 -0.487734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545680E-05 0.101166E-04 -0.126902E-03 + Hartree pot. SCF incomplete : 0.148835E-07 -0.101290E-06 -0.142839E-05 + Pulay + GGA : 0.198249E-01 0.834678E-01 0.488192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.638549E-04 -0.111255E-04 0.329371E-03 + atom # 93 + Hellmann-Feynman : 0.354619E-01 0.203285E-01 0.834736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.369921E-04 -0.232759E-04 0.326319E-03 + Hartree pot. SCF incomplete : -0.448615E-06 0.103443E-06 0.194202E-05 + Pulay + GGA : -0.330792E-01 -0.189241E-01 -0.846887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.234526E-02 0.138121E-02 -0.118228E-01 + atom # 94 + Hellmann-Feynman : -0.646667E-01 -0.228449E-01 -0.509186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215162E-04 -0.268768E-04 -0.257420E-03 + Hartree pot. SCF incomplete : -0.235952E-06 -0.224612E-06 0.565973E-06 + Pulay + GGA : 0.652586E-01 0.230655E-01 0.507647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.570206E-03 0.193491E-03 -0.179638E-02 + atom # 95 + Hellmann-Feynman : 0.822600E-02 -0.386630E-01 0.137806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141186E-04 0.648755E-05 -0.189960E-03 + Hartree pot. SCF incomplete : -0.114175E-06 0.230646E-06 -0.526371E-06 + Pulay + GGA : -0.707705E-02 0.386829E-01 -0.141272E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.116295E-02 0.266010E-04 -0.365669E-02 + atom # 96 + Hellmann-Feynman : -0.102546E+01 -0.591672E+00 -0.138181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398128E-02 -0.225569E-02 0.462523E-02 + Hartree pot. SCF incomplete : 0.441944E-06 0.265563E-06 -0.987999E-06 + Pulay + GGA : 0.103473E+01 0.596875E+00 0.138830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.529036E-02 0.294754E-02 0.695307E-01 + atom # 97 + Hellmann-Feynman : 0.312045E+00 -0.819762E-01 0.263124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183281E-04 -0.303050E-03 0.217576E-02 + Hartree pot. SCF incomplete : -0.113900E-05 0.486650E-06 -0.777101E-06 + Pulay + GGA : -0.307084E+00 0.817122E-01 -0.287788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.494088E-02 -0.566602E-03 -0.224885E-01 + atom # 98 + Hellmann-Feynman : -0.227418E+00 -0.334832E-01 -0.202067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126762E-02 -0.156928E-02 -0.794090E-02 + Hartree pot. SCF incomplete : -0.371901E-06 0.227626E-07 -0.369970E-06 + Pulay + GGA : 0.223326E+00 0.346070E-01 0.208479E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.536023E-02 -0.445525E-03 0.561735E-01 + atom # 99 + Hellmann-Feynman : 0.952256E-01 0.892660E-01 0.199457E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201698E-03 -0.232289E-03 0.489633E-02 + Hartree pot. SCF incomplete : 0.292368E-06 -0.875762E-07 0.205125E-05 + Pulay + GGA : -0.916178E-01 -0.850340E-01 -0.200388E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.340637E-02 0.399967E-02 -0.440662E-02 + atom # 100 + Hellmann-Feynman : 0.543710E-01 0.138498E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419522E-03 -0.500731E-03 -0.131206E-02 + Hartree pot. SCF incomplete : -0.188932E-06 0.131113E-06 0.175326E-05 + Pulay + GGA : -0.517129E-01 -0.132926E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.223835E-02 0.507206E-02 -0.622055E-01 + atom # 101 + Hellmann-Feynman : 0.837373E-01 -0.422438E-01 -0.407529E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.791432E-05 0.173279E-04 0.407733E-04 + Hartree pot. SCF incomplete : 0.146942E-06 -0.241943E-06 0.332583E-06 + Pulay + GGA : -0.838887E-01 0.424851E-01 0.408568E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : -0.159253E-03 0.258332E-03 0.144989E-03 + atom # 102 + Hellmann-Feynman : 0.363926E-01 0.599644E-01 -0.183750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.996627E-05 0.195217E-04 -0.144069E-02 + Hartree pot. SCF incomplete : -0.674400E-07 0.539499E-07 -0.129770E-05 + Pulay + GGA : -0.351660E-01 -0.565777E-01 0.153297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.123653E-02 0.340625E-02 -0.318946E-01 + atom # 103 + Hellmann-Feynman : 0.816637E-02 0.632472E-01 -0.688532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295898E-04 0.189899E-04 -0.279497E-03 + Hartree pot. SCF incomplete : -0.856045E-07 0.120496E-06 -0.356804E-06 + Pulay + GGA : -0.830411E-02 -0.615645E-01 0.671105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : -0.108233E-03 0.170175E-02 -0.177068E-01 + atom # 104 + Hellmann-Feynman : 0.572941E-01 -0.811879E-01 0.504789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.689311E-05 -0.172994E-05 0.119701E-03 + Hartree pot. SCF incomplete : 0.172334E-06 -0.224918E-06 0.154658E-06 + Pulay + GGA : -0.572614E-01 0.813838E-01 -0.505629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.258882E-04 0.193991E-03 -0.719337E-03 + atom # 105 + Hellmann-Feynman : 0.195552E-01 0.710719E-02 0.471463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867807E-05 -0.436610E-05 0.203929E-03 + Hartree pot. SCF incomplete : 0.920212E-08 0.573207E-07 0.143786E-05 + Pulay + GGA : -0.191243E-01 -0.680384E-02 -0.471465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.422277E-03 0.299043E-03 0.203359E-03 + atom # 106 + Hellmann-Feynman : -0.822090E-01 0.246514E-01 -0.487706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603906E-05 -0.104338E-04 -0.126948E-03 + Hartree pot. SCF incomplete : -0.110963E-06 0.427264E-07 -0.137600E-05 + Pulay + GGA : 0.822268E-01 -0.245810E-01 0.488161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.237655E-04 0.600999E-04 0.326158E-03 + atom # 107 + Hellmann-Feynman : -0.752268E-01 0.370974E-01 0.805344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334106E-04 -0.169605E-04 0.389657E-03 + Hartree pot. SCF incomplete : -0.127847E-06 0.551310E-06 0.248691E-05 + Pulay + GGA : 0.759004E-01 -0.331602E-01 -0.816983E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.640105E-03 0.392071E-02 -0.112470E-01 + atom # 108 + Hellmann-Feynman : -0.521030E-01 -0.445115E-01 -0.509171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334887E-04 -0.617237E-05 -0.257446E-03 + Hartree pot. SCF incomplete : -0.186321E-06 -0.412006E-07 0.537197E-06 + Pulay + GGA : 0.525849E-01 0.449223E-01 0.507634E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.448193E-03 0.404600E-03 -0.179317E-02 + atom # 109 + Hellmann-Feynman : -0.293639E-01 0.264448E-01 0.137815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145196E-04 0.688433E-05 -0.189937E-03 + Hartree pot. SCF incomplete : -0.406185E-07 -0.589001E-06 -0.410786E-06 + Pulay + GGA : 0.299399E-01 -0.254401E-01 -0.141282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.590526E-03 0.101100E-02 -0.365684E-02 + atom # 110 + Hellmann-Feynman : -0.121221E+00 -0.310576E+00 -0.146496E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205021E-02 -0.182734E-02 0.388579E-02 + Hartree pot. SCF incomplete : -0.388414E-06 -0.820530E-06 0.123646E-05 + Pulay + GGA : 0.120778E+00 0.314782E+00 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : -0.249404E-02 0.237709E-02 0.673451E-01 + atom # 111 + Hellmann-Feynman : 0.851727E-01 0.310691E+00 0.263210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269033E-03 0.132863E-03 0.218375E-02 + Hartree pot. SCF incomplete : 0.169670E-06 -0.169952E-05 -0.141718E-05 + Pulay + GGA : -0.829501E-01 -0.306197E+00 -0.287855E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.195377E-02 0.462528E-02 -0.224629E-01 + atom # 112 + Hellmann-Feynman : -0.142893E+00 -0.180327E+00 -0.202067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199878E-02 -0.319321E-03 -0.796199E-02 + Hartree pot. SCF incomplete : 0.124521E-06 -0.138931E-06 -0.368150E-07 + Pulay + GGA : 0.141788E+00 0.176242E+00 0.208475E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.310322E-02 -0.440445E-02 0.561247E-01 + atom # 113 + Hellmann-Feynman : -0.153159E-04 0.184526E+00 0.187061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171044E-07 -0.316565E-03 0.537249E-02 + Hartree pot. SCF incomplete : 0.504713E-07 0.374017E-06 0.789804E-06 + Pulay + GGA : 0.143688E-04 -0.177942E+00 -0.188132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.879488E-06 0.626792E-02 -0.533181E-02 + atom # 114 + Hellmann-Feynman : 0.494541E-01 0.148390E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414160E-04 -0.690742E-03 -0.184559E-02 + Hartree pot. SCF incomplete : -0.280257E-07 -0.203064E-06 0.179239E-05 + Pulay + GGA : -0.470766E-01 -0.143143E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.233606E-02 0.455592E-02 -0.660690E-01 + atom # 115 + Hellmann-Feynman : 0.504013E-05 0.495136E-01 -0.783648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557620E-08 -0.538994E-05 0.511119E-04 + Hartree pot. SCF incomplete : -0.124837E-06 0.193721E-06 0.181574E-06 + Pulay + GGA : -0.492167E-05 -0.496042E-01 0.781161E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.801583E-09 -0.957963E-04 -0.197397E-03 + atom # 116 + Hellmann-Feynman : -0.158304E-04 0.108803E+00 -0.223959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211090E-08 0.626073E-05 -0.143987E-02 + Hartree pot. SCF incomplete : -0.802622E-07 0.257120E-06 -0.119130E-05 + Pulay + GGA : 0.153118E-04 -0.105604E+00 0.193118E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.596762E-06 0.320485E-02 -0.322824E-01 + atom # 117 + Hellmann-Feynman : 0.917893E-02 0.728550E-01 -0.718571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141196E-05 -0.617016E-05 -0.272512E-03 + Hartree pot. SCF incomplete : -0.381960E-07 0.124112E-07 -0.188378E-06 + Pulay + GGA : -0.105548E-01 -0.716071E-01 0.699794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.137448E-02 0.124177E-02 -0.190497E-01 + atom # 118 + Hellmann-Feynman : -0.456167E-05 0.905350E-01 0.569211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484701E-08 -0.128320E-05 0.982618E-04 + Hartree pot. SCF incomplete : -0.874574E-07 0.206307E-06 0.662930E-07 + Pulay + GGA : 0.442524E-05 -0.905393E-01 -0.569038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.219037E-06 -0.536436E-05 0.270480E-03 + atom # 119 + Hellmann-Feynman : 0.147749E-08 -0.174329E-01 0.442349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513976E-08 -0.123363E-04 0.204340E-03 + Hartree pot. SCF incomplete : 0.469473E-08 0.542090E-07 0.103932E-05 + Pulay + GGA : -0.317558E-06 0.180758E-01 -0.441833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.306246E-06 0.630607E-03 0.721724E-03 + atom # 120 + Hellmann-Feynman : 0.461503E-01 0.617314E-01 -0.464429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771965E-06 0.376761E-06 -0.127112E-03 + Hartree pot. SCF incomplete : -0.390234E-07 0.147459E-06 -0.123338E-05 + Pulay + GGA : -0.460581E-01 -0.618542E-01 0.465655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.913987E-04 -0.122276E-03 0.109801E-02 + atom # 121 + Hellmann-Feynman : 0.349011E-05 -0.851852E-01 0.729216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361720E-08 -0.666724E-04 0.365202E-03 + Hartree pot. SCF incomplete : -0.608449E-06 -0.536385E-06 -0.434027E-06 + Pulay + GGA : -0.499845E-05 0.872230E-01 -0.735949E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.212040E-05 0.197057E-02 -0.636799E-02 + atom # 122 + Hellmann-Feynman : 0.522642E-06 0.224768E-01 -0.493156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170141E-09 -0.635138E-05 -0.258482E-03 + Hartree pot. SCF incomplete : 0.351512E-07 0.246367E-06 0.128939E-05 + Pulay + GGA : -0.747522E-06 -0.218150E-01 0.491690E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.189899E-06 0.655739E-03 -0.172294E-02 + atom # 123 + Hellmann-Feynman : 0.126047E+00 0.908723E-01 0.108361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158344E-04 0.206688E-04 -0.143503E-03 + Hartree pot. SCF incomplete : 0.811996E-07 -0.676344E-06 -0.212409E-05 + Pulay + GGA : -0.125930E+00 -0.895100E-01 -0.112219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.132786E-03 0.138234E-02 -0.400419E-02 + atom # 124 + Hellmann-Feynman : -0.555583E-05 -0.156999E-01 -0.141323E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388802E-06 -0.181093E-03 0.627125E-02 + Hartree pot. SCF incomplete : -0.180357E-06 -0.137617E-06 -0.106157E-05 + Pulay + GGA : -0.129943E-04 0.160872E-01 0.142017E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.191193E-04 0.206034E-03 0.757524E-01 + atom # 125 + Hellmann-Feynman : -0.891157E-06 -0.646473E-01 0.414025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935265E-07 -0.264974E-03 0.227925E-02 + Hartree pot. SCF incomplete : -0.607881E-06 -0.165558E-05 0.405074E-06 + Pulay + GGA : -0.448983E-05 0.682519E-01 -0.430646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.608239E-05 0.333794E-02 -0.143419E-01 + atom # 126 + Hellmann-Feynman : -0.226314E-01 -0.940293E-01 -0.213629E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.880246E-03 0.296244E-03 -0.696963E-02 + Hartree pot. SCF incomplete : -0.389364E-06 0.520512E-06 -0.164037E-05 + Pulay + GGA : 0.231263E-01 0.938340E-01 0.219524E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.385733E-03 0.101518E-03 0.519866E-01 + atom # 127 + Hellmann-Feynman : -0.177265E-01 -0.101081E-01 0.193862E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113235E-04 -0.254468E-04 0.550704E-02 + Hartree pot. SCF incomplete : -0.174248E-06 -0.499360E-07 0.116960E-05 + Pulay + GGA : 0.175490E-01 0.100013E-01 -0.194538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : -0.188973E-03 -0.132318E-03 -0.124717E-02 + atom # 128 + Hellmann-Feynman : -0.473063E-05 0.228671E+00 0.141707E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332525E-07 -0.177975E-03 -0.334102E-02 + Hartree pot. SCF incomplete : -0.164309E-07 0.220487E-06 0.954339E-06 + Pulay + GGA : 0.471278E-05 -0.221658E+00 -0.142411E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.103324E-08 0.683519E-02 -0.737515E-01 + atom # 129 + Hellmann-Feynman : -0.186269E+00 -0.107524E+00 -0.761929E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281422E-04 -0.157204E-04 0.484144E-04 + Hartree pot. SCF incomplete : -0.439517E-06 -0.258158E-06 0.252598E-06 + Pulay + GGA : 0.186383E+00 0.107585E+00 0.768542E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : 0.847586E-04 0.453070E-04 0.709936E-03 + atom # 130 + Hellmann-Feynman : 0.522921E-01 0.421711E-01 -0.144950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376465E-06 -0.945366E-07 -0.144005E-02 + Hartree pot. SCF incomplete : -0.616003E-07 -0.576852E-07 -0.940326E-06 + Pulay + GGA : -0.498888E-01 -0.410736E-01 0.119275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.240364E-02 0.109736E-02 -0.271153E-01 + atom # 131 + Hellmann-Feynman : 0.475347E-05 -0.593452E-01 -0.774877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517213E-08 0.178010E-04 -0.271510E-03 + Hartree pot. SCF incomplete : 0.430887E-07 -0.515253E-08 -0.355796E-06 + Pulay + GGA : -0.379810E-05 0.586209E-01 0.757084E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.993294E-06 -0.706499E-03 -0.180646E-01 + atom # 132 + Hellmann-Feynman : -0.888933E-01 -0.513016E-01 0.529900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112370E-05 -0.204903E-06 0.120086E-03 + Hartree pot. SCF incomplete : -0.831895E-07 -0.425388E-07 0.205976E-07 + Pulay + GGA : 0.890771E-01 0.514056E-01 -0.531043E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : 0.182613E-03 0.103772E-03 -0.102351E-02 + atom # 133 + Hellmann-Feynman : 0.149484E-01 0.100714E-01 0.447181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142423E-04 0.129260E-04 0.207684E-03 + Hartree pot. SCF incomplete : -0.388496E-07 -0.201088E-07 0.110930E-05 + Pulay + GGA : -0.151085E-01 -0.103504E-01 -0.446738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.145874E-03 -0.266181E-03 0.652383E-03 + atom # 134 + Hellmann-Feynman : 0.387498E-05 -0.148856E+00 -0.444312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978327E-12 -0.922462E-06 -0.114477E-03 + Hartree pot. SCF incomplete : 0.812135E-07 0.382221E-07 -0.136190E-05 + Pulay + GGA : -0.387297E-05 0.148740E+00 0.444789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.832179E-07 -0.116739E-03 0.361186E-03 + atom # 135 + Hellmann-Feynman : -0.218208E-01 -0.126145E-01 0.684341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.572221E-05 0.515081E-05 0.342267E-03 + Hartree pot. SCF incomplete : 0.274969E-06 -0.369230E-06 0.139596E-05 + Pulay + GGA : 0.220293E-01 0.127606E-01 -0.690718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.214455E-03 0.150860E-03 -0.603282E-02 + atom # 136 + Hellmann-Feynman : -0.677279E-01 0.602571E-01 -0.518759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202926E-04 0.858810E-05 -0.263709E-03 + Hartree pot. SCF incomplete : 0.164551E-06 0.118341E-06 0.112082E-05 + Pulay + GGA : 0.670104E-01 -0.591918E-01 0.518401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.697087E-03 0.107408E-02 -0.620394E-03 + atom # 137 + Hellmann-Feynman : 0.129730E-04 -0.197125E+00 0.155907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.559258E-08 -0.230670E-04 -0.149542E-03 + Hartree pot. SCF incomplete : -0.387505E-06 -0.298326E-06 -0.112706E-05 + Pulay + GGA : -0.129093E-04 0.197700E+00 -0.158146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.318214E-06 0.550919E-03 -0.238871E-02 + atom # 138 + Hellmann-Feynman : 0.121991E-01 0.689199E-02 -0.143156E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177960E-03 0.146966E-03 0.564077E-02 + Hartree pot. SCF incomplete : -0.436539E-06 0.710363E-06 -0.437493E-06 + Pulay + GGA : -0.130485E-01 -0.737415E-02 0.143858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.671912E-03 -0.334477E-03 0.758677E-01 + atom # 139 + Hellmann-Feynman : 0.401298E-01 -0.116024E+00 0.245176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.949099E-04 -0.117392E-03 0.210312E-02 + Hartree pot. SCF incomplete : -0.986558E-06 -0.937754E-06 -0.414092E-06 + Pulay + GGA : -0.410708E-01 0.118021E+00 -0.258318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.847040E-03 0.187853E-02 -0.110389E-01 + atom # 140 + Hellmann-Feynman : 0.651793E-04 -0.882792E-01 -0.189581E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376436E-06 -0.113798E-03 -0.643581E-02 + Hartree pot. SCF incomplete : -0.296635E-06 0.649992E-06 0.761118E-06 + Pulay + GGA : -0.341638E-04 0.896039E-01 0.195369E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.310954E-04 0.121160E-02 0.514433E-01 + atom # 141 + Hellmann-Feynman : 0.159639E+00 -0.920050E-01 0.187061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258078E-03 0.130136E-03 0.537251E-02 + Hartree pot. SCF incomplete : 0.307933E-06 -0.149142E-06 0.939655E-06 + Pulay + GGA : -0.153936E+00 0.887096E-01 -0.188132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.544552E-02 -0.316550E-02 -0.533023E-02 + atom # 142 + Hellmann-Feynman : 0.197878E+00 -0.114122E+00 0.141706E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118879E-03 0.274619E-04 -0.334120E-02 + Hartree pot. SCF incomplete : 0.203229E-06 -0.658720E-07 0.991217E-06 + Pulay + GGA : -0.191809E+00 0.110614E+00 -0.142410E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.595044E-02 -0.348068E-02 -0.737582E-01 + atom # 143 + Hellmann-Feynman : 0.429009E-01 -0.247616E-01 -0.783743E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515559E-05 0.365159E-05 0.510928E-04 + Hartree pot. SCF incomplete : 0.695538E-07 -0.116783E-06 0.191022E-06 + Pulay + GGA : -0.429767E-01 0.248020E-01 0.781242E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.809370E-04 0.439575E-04 -0.198856E-03 + atom # 144 + Hellmann-Feynman : 0.626778E-01 0.242411E-01 -0.144952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225372E-06 0.221775E-06 -0.144003E-02 + Hartree pot. SCF incomplete : -0.438891E-07 -0.244116E-07 -0.999825E-06 + Pulay + GGA : -0.604879E-01 -0.227695E-01 0.119278E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.219012E-02 0.147175E-02 -0.271153E-01 + atom # 145 + Hellmann-Feynman : -0.514178E-01 0.296496E-01 -0.774890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154286E-04 -0.883531E-05 -0.271394E-03 + Hartree pot. SCF incomplete : 0.193377E-08 -0.443332E-07 -0.423515E-06 + Pulay + GGA : 0.508170E-01 -0.293346E-01 0.757096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : -0.585413E-03 0.306126E-03 -0.180658E-01 + atom # 146 + Hellmann-Feynman : 0.784499E-01 -0.452649E-01 0.569226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116391E-05 0.643221E-06 0.985558E-04 + Hartree pot. SCF incomplete : 0.998519E-07 -0.110551E-06 0.349414E-06 + Pulay + GGA : -0.784543E-01 0.452708E-01 -0.569056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.547131E-05 0.643123E-05 0.269346E-03 + atom # 147 + Hellmann-Feynman : 0.162259E-01 0.795660E-02 0.447194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180016E-04 0.638675E-05 0.207632E-03 + Hartree pot. SCF incomplete : 0.631180E-07 -0.434028E-07 0.116238E-05 + Pulay + GGA : -0.165468E-01 -0.795513E-02 -0.446749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.302890E-03 0.781830E-05 0.653292E-03 + atom # 148 + Hellmann-Feynman : -0.128965E+00 0.744771E-01 -0.444313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.632796E-06 0.128135E-07 -0.114317E-03 + Hartree pot. SCF incomplete : 0.156647E-07 -0.455301E-08 -0.138866E-05 + Pulay + GGA : 0.128864E+00 -0.744179E-01 0.444790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.102284E-03 0.592577E-04 0.361823E-03 + atom # 149 + Hellmann-Feynman : -0.737797E-01 0.425654E-01 0.729210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.609616E-04 0.357570E-04 0.363853E-03 + Hartree pot. SCF incomplete : -0.913965E-06 0.354057E-06 0.113710E-05 + Pulay + GGA : 0.755291E-01 -0.435538E-01 -0.735945E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.168754E-02 -0.952338E-03 -0.637027E-02 + atom # 150 + Hellmann-Feynman : 0.183455E-01 -0.886946E-01 -0.518785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178026E-04 0.129452E-04 -0.263689E-03 + Hartree pot. SCF incomplete : 0.171559E-06 -0.296524E-06 0.831406E-06 + Pulay + GGA : -0.177874E-01 0.875490E-01 0.518431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.576090E-03 -0.113299E-02 -0.617522E-03 + atom # 151 + Hellmann-Feynman : -0.170717E+00 0.986250E-01 0.155902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200483E-04 0.111521E-04 -0.149910E-03 + Hartree pot. SCF incomplete : -0.901957E-06 0.595591E-06 -0.234195E-05 + Pulay + GGA : 0.171206E+00 -0.988925E-01 -0.158138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.467950E-03 -0.255707E-03 -0.238864E-02 + atom # 152 + Hellmann-Feynman : -0.133419E-01 0.758121E-02 -0.141321E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208002E-03 0.161383E-03 0.627704E-02 + Hartree pot. SCF incomplete : -0.656301E-07 -0.272702E-06 -0.728300E-07 + Pulay + GGA : 0.136353E-01 -0.775272E-02 0.142016E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.852918E-04 -0.103983E-04 0.757853E-01 + atom # 153 + Hellmann-Feynman : -0.803129E-01 0.926364E-01 0.245173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560484E-04 0.143915E-03 0.210275E-02 + Hartree pot. SCF incomplete : -0.211882E-05 -0.765190E-06 -0.520275E-07 + Pulay + GGA : 0.815428E-01 -0.944027E-01 -0.258320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.117168E-02 -0.162318E-02 -0.110443E-01 + atom # 154 + Hellmann-Feynman : -0.761708E-01 0.438312E-01 -0.189579E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119701E-03 0.847207E-04 -0.643811E-02 + Hartree pot. SCF incomplete : 0.940176E-06 -0.132223E-05 -0.187815E-05 + Pulay + GGA : 0.773666E-01 -0.445107E-01 0.195368E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.107700E-02 -0.596111E-03 0.514487E-01 + atom # 155 + Hellmann-Feynman : 0.124792E+00 0.380874E-01 0.199454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285639E-03 -0.867384E-04 0.489653E-02 + Hartree pot. SCF incomplete : 0.214866E-07 0.268007E-06 0.212464E-05 + Pulay + GGA : -0.119320E+00 -0.370833E-01 -0.200385E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.518597E-02 0.917616E-03 -0.440796E-02 + atom # 156 + Hellmann-Feynman : 0.153182E+00 -0.312718E-01 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.583789E-03 0.248100E-03 -0.184599E-02 + Hartree pot. SCF incomplete : -0.252039E-06 0.159670E-07 0.205071E-05 + Pulay + GGA : -0.147452E+00 0.307052E-01 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.514599E-02 -0.318470E-03 -0.660707E-01 + atom # 157 + Hellmann-Feynman : 0.525284E-02 0.936507E-01 -0.407182E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105856E-04 -0.147171E-04 0.407796E-04 + Hartree pot. SCF incomplete : -0.146934E-06 0.243992E-06 0.392708E-06 + Pulay + GGA : -0.511544E-02 -0.939076E-01 0.408242E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.147832E-03 -0.271407E-03 0.147138E-03 + atom # 158 + Hellmann-Feynman : 0.942016E-01 -0.543846E-01 -0.223941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552208E-05 -0.330497E-05 -0.143977E-02 + Hartree pot. SCF incomplete : 0.110740E-06 -0.197599E-06 -0.123681E-05 + Pulay + GGA : -0.913937E-01 0.527211E-01 0.193102E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.281353E-02 -0.166706E-02 -0.322806E-01 + atom # 159 + Hellmann-Feynman : 0.677063E-01 -0.285441E-01 -0.718558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454666E-05 0.448061E-05 -0.272376E-03 + Hartree pot. SCF incomplete : -0.203393E-07 -0.346484E-07 -0.330551E-06 + Pulay + GGA : -0.672864E-01 0.266814E-01 0.699783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.415368E-03 -0.185822E-02 -0.190480E-01 + atom # 160 + Hellmann-Feynman : -0.416816E-01 0.902161E-01 0.504807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504973E-05 -0.515885E-05 0.119927E-03 + Hartree pot. SCF incomplete : -0.869734E-07 0.231605E-06 0.500951E-06 + Pulay + GGA : 0.418672E-01 -0.902846E-01 -0.505645E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.180479E-03 -0.734401E-04 -0.717824E-03 + atom # 161 + Hellmann-Feynman : -0.150751E-01 0.867586E-02 0.442336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109180E-04 0.665834E-05 0.204414E-03 + Hartree pot. SCF incomplete : -0.293502E-07 -0.729752E-07 0.110378E-05 + Pulay + GGA : 0.156335E-01 -0.899922E-02 -0.441821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.547359E-03 -0.316773E-03 0.721404E-03 + atom # 162 + Hellmann-Feynman : 0.765414E-01 0.907739E-02 -0.464426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.901798E-07 -0.104516E-05 -0.127018E-03 + Hartree pot. SCF incomplete : 0.719416E-07 -0.110108E-06 -0.138083E-05 + Pulay + GGA : -0.766022E-01 -0.893567E-02 0.465652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.606503E-04 0.140571E-03 0.109762E-02 + atom # 163 + Hellmann-Feynman : -0.531559E-02 -0.837705E-01 0.805334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337527E-04 -0.201853E-04 0.387641E-03 + Hartree pot. SCF incomplete : -0.382570E-06 -0.495260E-06 0.165764E-05 + Pulay + GGA : 0.905289E-02 0.824241E-01 -0.816973E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.370316E-02 -0.136712E-02 -0.112497E-01 + atom # 164 + Hellmann-Feynman : 0.195334E-01 -0.112521E-01 -0.493150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497868E-05 0.255000E-05 -0.258233E-03 + Hartree pot. SCF incomplete : -0.145122E-06 0.567956E-07 0.464308E-06 + Pulay + GGA : -0.189612E-01 0.109215E-01 0.491686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.567061E-03 -0.328009E-03 -0.172188E-02 + atom # 165 + Hellmann-Feynman : 0.141802E+00 0.636549E-01 0.108334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255251E-04 0.233637E-05 -0.144115E-03 + Hartree pot. SCF incomplete : -0.595491E-06 -0.501315E-06 -0.137184E-05 + Pulay + GGA : -0.140569E+00 -0.642155E-01 -0.112195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.125814E-02 -0.558759E-03 -0.400609E-02 + atom # 166 + Hellmann-Feynman : -0.329301E+00 0.500303E-01 -0.146497E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260089E-02 -0.836428E-03 0.383087E-02 + Hartree pot. SCF incomplete : -0.163339E-06 -0.155324E-06 -0.280638E-06 + Pulay + GGA : 0.332619E+00 -0.524416E-01 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.717526E-03 -0.324784E-02 0.672377E-01 + atom # 167 + Hellmann-Feynman : -0.559898E-01 0.321962E-01 0.414097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233638E-03 0.135901E-03 0.227500E-02 + Hartree pot. SCF incomplete : -0.153553E-05 0.776760E-06 -0.198616E-06 + Pulay + GGA : 0.590883E-01 -0.339705E-01 -0.430749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.286332E-02 -0.163761E-02 -0.143774E-01 + atom # 168 + Hellmann-Feynman : -0.925943E-01 0.271126E-01 -0.213636E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215009E-03 -0.873434E-03 -0.696001E-02 + Hartree pot. SCF incomplete : 0.130178E-05 0.209690E-06 -0.144388E-05 + Pulay + GGA : 0.927485E-01 -0.266158E-01 0.219532E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.595032E-04 -0.376482E-03 0.520014E-01 + atom # 169 + Hellmann-Feynman : 0.697196E-01 -0.251936E-01 0.191873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.253279E-03 -0.240850E-03 0.522844E-02 + Hartree pot. SCF incomplete : 0.157394E-06 -0.108341E-06 0.159797E-05 + Pulay + GGA : -0.665852E-01 0.254182E-01 -0.192883E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.288127E-02 -0.164221E-04 -0.487131E-02 + atom # 170 + Hellmann-Feynman : 0.157879E+00 0.753050E-02 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334634E-03 -0.589151E-04 -0.265182E-02 + Hartree pot. SCF incomplete : 0.129939E-07 0.191796E-08 0.121428E-05 + Pulay + GGA : -0.152634E+00 -0.679056E-02 -0.142896E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.491043E-02 0.681028E-03 -0.736165E-01 + atom # 171 + Hellmann-Feynman : -0.505388E-02 -0.100887E+00 -0.151150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141689E-05 -0.255144E-05 0.316278E-04 + Hartree pot. SCF incomplete : -0.485161E-08 -0.121369E-06 0.909776E-07 + Pulay + GGA : 0.516399E-02 0.101384E+00 0.151662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.111519E-03 0.494119E-03 0.543274E-03 + atom # 172 + Hellmann-Feynman : 0.337667E-01 0.258225E-02 -0.220753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205152E-04 0.143228E-04 -0.142333E-02 + Hartree pot. SCF incomplete : -0.262440E-07 0.546810E-07 -0.127819E-05 + Pulay + GGA : -0.328103E-01 -0.155191E-02 0.190508E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.976890E-03 0.104471E-02 -0.316701E-01 + atom # 173 + Hellmann-Feynman : -0.150246E-01 -0.290424E-01 -0.679895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.320754E-05 0.189325E-05 -0.264857E-03 + Hartree pot. SCF incomplete : -0.232710E-07 0.448675E-07 -0.284130E-06 + Pulay + GGA : 0.145972E-01 0.275506E-01 0.663558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.424213E-03 -0.148988E-02 -0.166021E-01 + atom # 174 + Hellmann-Feynman : 0.427587E-02 -0.666289E-01 0.427749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588682E-06 0.132975E-05 0.114055E-03 + Hartree pot. SCF incomplete : -0.483770E-07 -0.175098E-08 0.373495E-06 + Pulay + GGA : -0.401874E-02 0.667063E-01 -0.427742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.256498E-03 0.786970E-04 0.121354E-03 + atom # 175 + Hellmann-Feynman : -0.170365E-01 -0.244734E-02 0.438690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108204E-04 0.163690E-04 0.179058E-03 + Hartree pot. SCF incomplete : 0.701950E-07 -0.329989E-07 0.134732E-05 + Pulay + GGA : 0.169221E-01 0.215282E-02 -0.438557E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.125105E-03 -0.278180E-03 0.313982E-03 + atom # 176 + Hellmann-Feynman : -0.695533E-01 -0.387140E-01 -0.409289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436741E-05 -0.255916E-05 -0.120241E-03 + Hartree pot. SCF incomplete : -0.598499E-07 0.162286E-06 -0.123617E-05 + Pulay + GGA : 0.696518E-01 0.386409E-01 0.409693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.940119E-04 -0.754670E-04 0.282974E-03 + atom # 177 + Hellmann-Feynman : -0.643718E-01 -0.286599E-01 0.781657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.364032E-04 -0.160674E-04 0.217836E-03 + Hartree pot. SCF incomplete : 0.946162E-06 -0.499173E-06 0.324554E-05 + Pulay + GGA : 0.635422E-01 0.288540E-01 -0.783742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.792226E-03 0.177580E-03 -0.186350E-02 + atom # 178 + Hellmann-Feynman : 0.629807E-01 -0.187163E-01 -0.476070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158594E-05 0.320993E-05 -0.227932E-03 + Hartree pot. SCF incomplete : 0.278442E-06 0.144094E-07 0.831209E-06 + Pulay + GGA : -0.626317E-01 0.184066E-01 0.475401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.347675E-03 -0.306470E-03 -0.895781E-03 + atom # 179 + Hellmann-Feynman : -0.366237E-01 -0.304438E-01 0.191974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393577E-05 -0.256035E-04 -0.185005E-03 + Hartree pot. SCF incomplete : -0.137852E-06 0.557677E-06 -0.111904E-05 + Pulay + GGA : 0.364754E-01 0.308736E-01 -0.191404E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.144553E-03 0.404848E-03 0.383837E-03 + atom # 180 + Hellmann-Feynman : -0.840346E-01 -0.736319E-01 -0.142659E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895933E-04 -0.199258E-02 0.902009E-02 + Hartree pot. SCF incomplete : -0.142614E-06 0.909069E-06 0.934373E-06 + Pulay + GGA : 0.794010E-01 0.746216E-01 0.143334E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.472339E-02 -0.100195E-02 0.765228E-01 + atom # 181 + Hellmann-Feynman : -0.161347E+00 0.293297E-01 0.286413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608756E-04 -0.628969E-05 0.180858E-02 + Hartree pot. SCF incomplete : -0.117933E-05 0.539828E-06 -0.210108E-06 + Pulay + GGA : 0.160648E+00 -0.283573E-01 -0.295776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.638508E-03 0.966658E-03 -0.755413E-02 + atom # 182 + Hellmann-Feynman : 0.146727E-01 -0.138153E-01 -0.192673E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.982185E-04 -0.736649E-03 -0.657088E-02 + Hartree pot. SCF incomplete : -0.304596E-06 0.957334E-06 0.919428E-07 + Pulay + GGA : -0.166407E-01 0.158280E-01 0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.206652E-02 0.127696E-02 0.543909E-01 + atom # 183 + Hellmann-Feynman : 0.129106E-01 0.731964E-01 0.191876E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319048E-03 -0.126998E-03 0.522828E-02 + Hartree pot. SCF incomplete : -0.885000E-07 0.121392E-06 0.157004E-05 + Pulay + GGA : -0.111458E-01 -0.705989E-01 -0.192886E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.144562E-02 0.247059E-02 -0.487077E-02 + atom # 184 + Hellmann-Feynman : 0.717511E-01 0.415351E-01 0.144999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.390302E-03 -0.265931E-03 -0.204262E-02 + Hartree pot. SCF incomplete : -0.756904E-07 -0.217369E-07 0.181558E-05 + Pulay + GGA : -0.685042E-01 -0.396585E-01 -0.145604E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.285651E-02 0.161057E-02 -0.626066E-01 + atom # 185 + Hellmann-Feynman : -0.899190E-01 0.460725E-01 -0.151183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217369E-05 0.347549E-05 0.317373E-04 + Hartree pot. SCF incomplete : -0.114687E-06 0.302510E-07 0.103036E-06 + Pulay + GGA : 0.904075E-01 -0.462318E-01 0.151694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.486255E-03 -0.155881E-03 0.543254E-03 + atom # 186 + Hellmann-Feynman : 0.526634E-02 0.300226E-02 -0.149870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203019E-04 0.115853E-04 -0.142840E-02 + Hartree pot. SCF incomplete : 0.933235E-07 0.308376E-07 -0.123484E-05 + Pulay + GGA : -0.486856E-02 -0.281692E-02 0.123967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.418171E-03 0.196956E-03 -0.273328E-01 + atom # 187 + Hellmann-Feynman : -0.373886E-01 -0.216133E-01 -0.674648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178530E-04 -0.102602E-04 -0.278907E-03 + Hartree pot. SCF incomplete : 0.435022E-07 0.897946E-07 -0.293639E-06 + Pulay + GGA : 0.365407E-01 0.210931E-01 0.655931E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.865724E-03 -0.530381E-03 -0.189960E-01 + atom # 188 + Hellmann-Feynman : -0.555525E-01 0.369809E-01 0.427758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.914268E-06 -0.144052E-05 0.114253E-03 + Hartree pot. SCF incomplete : 0.111833E-07 -0.596190E-08 0.196451E-06 + Pulay + GGA : 0.557484E-01 -0.367994E-01 -0.427749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.196837E-03 0.179985E-03 0.123738E-03 + atom # 189 + Hellmann-Feynman : -0.440914E-01 -0.254852E-01 0.487595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136267E-04 -0.768482E-05 0.200432E-03 + Hartree pot. SCF incomplete : 0.369461E-08 -0.874379E-08 0.141828E-05 + Pulay + GGA : 0.443713E-01 0.256443E-01 -0.487106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.266238E-03 0.151396E-03 0.690825E-03 + atom # 190 + Hellmann-Feynman : 0.134869E-01 0.775357E-02 -0.383417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140245E-04 -0.835675E-05 -0.112389E-03 + Hartree pot. SCF incomplete : 0.123818E-06 0.318925E-07 -0.124872E-05 + Pulay + GGA : -0.133573E-01 -0.767918E-02 0.384358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.115770E-03 0.660677E-04 0.826508E-03 + atom # 191 + Hellmann-Feynman : -0.570013E-01 -0.413701E-01 0.781658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429421E-05 0.391001E-04 0.218640E-03 + Hartree pot. SCF incomplete : -0.316284E-06 0.124897E-05 0.302339E-05 + Pulay + GGA : 0.567254E-01 0.405935E-01 -0.783748E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.271901E-03 -0.736188E-03 -0.186797E-02 + atom # 192 + Hellmann-Feynman : 0.180568E-01 0.103928E-01 -0.491359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190270E-04 0.982869E-05 -0.224116E-03 + Hartree pot. SCF incomplete : 0.996118E-07 -0.117806E-07 0.528386E-06 + Pulay + GGA : -0.178173E-01 -0.102516E-01 0.490658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.258614E-03 0.151000E-03 -0.925343E-03 + atom # 193 + Hellmann-Feynman : -0.371736E-01 -0.214515E-01 0.101848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156150E-04 -0.101619E-04 -0.227100E-03 + Hartree pot. SCF incomplete : -0.884110E-07 -0.716960E-07 -0.706186E-06 + Pulay + GGA : 0.369819E-01 0.213545E-01 -0.101594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.207391E-03 -0.107218E-03 0.265604E-04 + atom # 194 + Hellmann-Feynman : -0.105794E+00 -0.361479E-01 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180052E-02 0.986282E-03 0.901745E-02 + Hartree pot. SCF incomplete : 0.250328E-06 -0.780194E-06 0.774306E-06 + Pulay + GGA : 0.104354E+00 0.316838E-01 0.143335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.324076E-02 -0.347868E-02 0.764888E-01 + atom # 195 + Hellmann-Feynman : -0.112077E+00 -0.646880E-01 0.250762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.313946E-03 0.178959E-03 0.170108E-02 + Hartree pot. SCF incomplete : 0.373360E-06 -0.126776E-05 -0.107898E-05 + Pulay + GGA : 0.109474E+00 0.632351E-01 -0.258452E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.228897E-02 -0.127521E-02 -0.599005E-02 + atom # 196 + Hellmann-Feynman : -0.504251E-01 -0.293363E-01 -0.184286E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113323E-02 -0.634929E-03 -0.741333E-02 + Hartree pot. SCF incomplete : 0.732743E-06 -0.147737E-06 -0.481014E-07 + Pulay + GGA : 0.501657E-01 0.291565E-01 0.190402E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.139185E-02 -0.814908E-03 0.537447E-01 + atom # 197 + Hellmann-Feynman : -0.213572E-01 0.270470E-01 0.193934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222959E-03 -0.692217E-04 0.529324E-02 + Hartree pot. SCF incomplete : 0.445251E-07 0.108104E-06 0.127768E-05 + Pulay + GGA : 0.209791E-01 -0.261110E-01 -0.194694E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.601011E-03 0.866922E-03 -0.229937E-02 + atom # 198 + Hellmann-Feynman : 0.853531E-01 0.133072E+00 0.142184E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182985E-03 -0.321626E-03 -0.265171E-02 + Hartree pot. SCF incomplete : 0.184313E-06 0.393230E-07 0.123123E-05 + Pulay + GGA : -0.820932E-01 -0.128900E+00 -0.142894E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.307711E-02 0.385040E-02 -0.736207E-01 + atom # 199 + Hellmann-Feynman : -0.815364E-01 -0.316856E-01 -0.835659E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322649E-05 0.472599E-05 0.484918E-04 + Hartree pot. SCF incomplete : -0.907395E-07 -0.233492E-07 0.117786E-07 + Pulay + GGA : 0.816465E-01 0.317144E-01 0.839306E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.106819E-03 0.334287E-04 0.413211E-03 + atom # 200 + Hellmann-Feynman : 0.191023E-01 0.280111E-01 -0.220691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226869E-04 0.103739E-04 -0.142345E-02 + Hartree pot. SCF incomplete : 0.136273E-07 -0.306599E-07 -0.134065E-05 + Pulay + GGA : -0.176959E-01 -0.277596E-01 0.190446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.142907E-02 0.261851E-03 -0.316695E-01 + atom # 201 + Hellmann-Feynman : -0.326438E-01 0.148247E-02 -0.679874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328016E-05 0.174362E-05 -0.264972E-03 + Hartree pot. SCF incomplete : 0.274391E-07 -0.239849E-07 -0.229021E-06 + Pulay + GGA : 0.311653E-01 -0.115321E-02 0.663538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.147525E-02 0.330972E-03 -0.166014E-01 + atom # 202 + Hellmann-Feynman : -0.574608E-01 0.144808E-01 0.545303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357268E-05 0.175983E-04 0.941234E-04 + Hartree pot. SCF incomplete : -0.172985E-06 -0.111788E-06 -0.288056E-07 + Pulay + GGA : 0.579244E-01 -0.140579E-01 -0.545379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.467001E-03 0.440338E-03 0.176267E-04 + atom # 203 + Hellmann-Feynman : -0.106524E-01 -0.135342E-01 0.438679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832134E-05 -0.171030E-04 0.178368E-03 + Hartree pot. SCF incomplete : 0.254833E-09 0.162767E-06 0.125976E-05 + Pulay + GGA : 0.103396E-01 0.135806E-01 -0.438547E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.304566E-03 0.294288E-04 0.312283E-03 + atom # 204 + Hellmann-Feynman : -0.683388E-01 -0.408101E-01 -0.409266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418053E-05 -0.308138E-05 -0.120050E-03 + Hartree pot. SCF incomplete : 0.124245E-06 -0.946230E-07 -0.109429E-05 + Pulay + GGA : 0.683243E-01 0.409342E-01 0.409671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.185386E-04 0.120968E-03 0.284591E-03 + atom # 205 + Hellmann-Feynman : -0.764527E-01 -0.112961E+00 0.618988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532791E-05 -0.319514E-06 0.242971E-03 + Hartree pot. SCF incomplete : 0.227518E-06 0.147162E-06 0.204711E-06 + Pulay + GGA : 0.770090E-01 0.113039E+00 -0.621839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.551153E-03 0.775039E-04 -0.260808E-02 + atom # 206 + Hellmann-Feynman : 0.152771E-01 0.638753E-01 -0.476096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288635E-05 -0.438753E-05 -0.228267E-03 + Hartree pot. SCF incomplete : -0.497649E-07 0.613279E-06 0.113712E-05 + Pulay + GGA : -0.153769E-01 -0.634125E-01 0.475431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : -0.969108E-04 0.459028E-03 -0.892075E-03 + atom # 207 + Hellmann-Feynman : -0.447385E-01 -0.163936E-01 0.191975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196406E-04 0.146718E-04 -0.184274E-03 + Hartree pot. SCF incomplete : 0.691410E-06 -0.501943E-06 -0.150003E-05 + Pulay + GGA : 0.450233E-01 0.160749E-01 -0.191405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.265796E-03 -0.304521E-03 0.384012E-03 + atom # 208 + Hellmann-Feynman : -0.229611E-01 -0.127917E+00 -0.141930E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518151E-04 -0.568269E-03 0.605374E-02 + Hartree pot. SCF incomplete : -0.147753E-06 -0.685220E-06 -0.434305E-06 + Pulay + GGA : 0.228828E-01 0.128417E+00 0.142630E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.130320E-03 -0.693105E-04 0.760765E-01 + atom # 209 + Hellmann-Feynman : -0.553856E-01 -0.154251E+00 0.286370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246446E-04 0.530666E-04 0.180685E-02 + Hartree pot. SCF incomplete : 0.709489E-06 -0.258314E-05 0.402194E-06 + Pulay + GGA : 0.558250E-01 0.153217E+00 -0.295728E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.464727E-03 -0.982935E-03 -0.755034E-02 + atom # 210 + Hellmann-Feynman : -0.455039E-02 0.194300E-01 -0.192668E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.704686E-03 0.304980E-03 -0.657930E-02 + Hartree pot. SCF incomplete : -0.558915E-06 -0.176773E-06 -0.780846E-06 + Pulay + GGA : 0.530224E-02 -0.221825E-01 0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.466042E-04 -0.244771E-02 0.544260E-01 + atom # 211 + Hellmann-Feynman : 0.177072E-01 -0.100779E-01 0.193863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113427E-04 -0.254055E-04 0.550702E-02 + Hartree pot. SCF incomplete : 0.250738E-06 -0.178439E-06 0.115342E-05 + Pulay + GGA : -0.175294E-01 0.997228E-02 -0.194538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : 0.189406E-03 -0.131200E-03 -0.124743E-02 + atom # 212 + Hellmann-Feynman : -0.593618E-01 0.343666E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204728E-03 -0.159072E-03 -0.286341E-02 + Hartree pot. SCF incomplete : 0.126210E-07 0.166810E-07 0.113877E-05 + Pulay + GGA : 0.574491E-01 -0.332624E-01 -0.143517E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.170791E-02 0.945182E-03 -0.706105E-01 + atom # 213 + Hellmann-Feynman : 0.186275E+00 -0.107544E+00 -0.761973E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281479E-04 -0.157280E-04 0.484299E-04 + Hartree pot. SCF incomplete : 0.362136E-06 -0.234325E-06 0.461545E-06 + Pulay + GGA : -0.186388E+00 0.107606E+00 0.768568E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : -0.838415E-04 0.461826E-04 0.708475E-03 + atom # 214 + Hellmann-Feynman : -0.522912E-01 0.421862E-01 -0.144951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379831E-06 -0.975662E-07 -0.144006E-02 + Hartree pot. SCF incomplete : -0.793022E-07 -0.131090E-07 -0.938228E-06 + Pulay + GGA : 0.498860E-01 -0.410898E-01 0.119276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.240564E-02 0.109625E-02 -0.271157E-01 + atom # 215 + Hellmann-Feynman : -0.341063E-01 0.196476E-01 -0.805958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.415662E-05 -0.248061E-05 -0.241587E-03 + Hartree pot. SCF incomplete : 0.317257E-07 -0.122479E-07 -0.635629E-06 + Pulay + GGA : 0.326067E-01 -0.188124E-01 0.784977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.149545E-02 0.832631E-03 -0.212226E-01 + atom # 216 + Hellmann-Feynman : 0.889066E-01 -0.513116E-01 0.529906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112485E-05 -0.219102E-06 0.120095E-03 + Hartree pot. SCF incomplete : 0.149875E-07 -0.520417E-07 -0.180986E-06 + Pulay + GGA : -0.890899E-01 0.514164E-01 -0.531050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : -0.182125E-03 0.104473E-03 -0.102396E-02 + atom # 217 + Hellmann-Feynman : -0.149366E-01 0.100691E-01 0.447191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142241E-04 0.129357E-04 0.207680E-03 + Hartree pot. SCF incomplete : 0.410749E-07 0.608621E-07 0.103749E-05 + Pulay + GGA : 0.150957E-01 -0.103496E-01 -0.446747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.144930E-03 -0.267564E-03 0.652413E-03 + atom # 218 + Hellmann-Feynman : -0.124616E+00 0.719564E-01 -0.474867E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747884E-05 -0.431621E-05 -0.117886E-03 + Hartree pot. SCF incomplete : -0.151210E-06 0.713234E-07 -0.118977E-05 + Pulay + GGA : 0.124653E+00 -0.719774E-01 0.475360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.444167E-04 -0.253129E-04 0.374414E-03 + atom # 219 + Hellmann-Feynman : 0.218109E-01 -0.126130E-01 0.684349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.574012E-05 0.515436E-05 0.342223E-03 + Hartree pot. SCF incomplete : -0.596334E-06 0.513938E-06 0.323145E-06 + Pulay + GGA : -0.220203E-01 0.127577E-01 -0.690722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.215760E-03 0.150346E-03 -0.603074E-02 + atom # 220 + Hellmann-Feynman : 0.677268E-01 0.602591E-01 -0.518750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202715E-04 0.859629E-05 -0.263701E-03 + Hartree pot. SCF incomplete : 0.135684E-06 0.371238E-06 0.166515E-05 + Pulay + GGA : -0.670102E-01 -0.591942E-01 0.518392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.696469E-03 0.107385E-02 -0.620766E-03 + atom # 221 + Hellmann-Feynman : -0.407474E-01 0.235607E-01 0.138300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237255E-05 -0.188045E-05 -0.177562E-03 + Hartree pot. SCF incomplete : -0.344682E-07 -0.658042E-08 -0.599491E-06 + Pulay + GGA : 0.409571E-01 -0.236625E-01 -0.137504E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.212016E-03 -0.103643E-03 0.617564E-03 + atom # 222 + Hellmann-Feynman : -0.122712E-01 0.687608E-02 -0.143156E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178766E-03 0.146618E-03 0.564089E-02 + Hartree pot. SCF incomplete : -0.218245E-06 0.117949E-06 0.111234E-05 + Pulay + GGA : 0.130937E-01 -0.735581E-02 0.143858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.643533E-03 -0.332992E-03 0.758606E-01 + atom # 223 + Hellmann-Feynman : -0.401319E-01 -0.116008E+00 0.245169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.950847E-04 -0.117313E-03 0.210308E-02 + Hartree pot. SCF incomplete : 0.315927E-06 -0.502453E-06 -0.582129E-06 + Pulay + GGA : 0.410634E-01 0.118002E+00 -0.258307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.836698E-03 0.187696E-02 -0.110352E-01 + atom # 224 + Hellmann-Feynman : 0.402743E-01 -0.234127E-01 -0.175622E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514077E-03 0.308136E-03 -0.658764E-02 + Hartree pot. SCF incomplete : 0.140914E-05 -0.244774E-06 0.298750E-05 + Pulay + GGA : -0.385689E-01 0.224449E-01 0.181441E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.119276E-02 -0.659892E-03 0.516019E-01 + atom # 225 + Hellmann-Feynman : 0.165092E-04 0.206550E-01 0.193865E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454328E-07 -0.569072E-05 0.550722E-02 + Hartree pot. SCF incomplete : -0.350419E-07 0.248734E-06 0.122177E-05 + Pulay + GGA : -0.154749E-04 -0.204526E-01 -0.194540E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.104477E-05 0.196959E-03 -0.124419E-02 + atom # 226 + Hellmann-Feynman : -0.197863E+00 -0.114108E+00 0.141706E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118897E-03 0.274340E-04 -0.334119E-02 + Hartree pot. SCF incomplete : -0.214412E-06 -0.318010E-07 0.100452E-05 + Pulay + GGA : 0.191795E+00 0.110600E+00 -0.142410E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.594961E-02 -0.348002E-02 -0.737569E-01 + atom # 227 + Hellmann-Feynman : -0.147044E-04 0.215113E+00 -0.761928E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362148E-08 0.329784E-04 0.487808E-04 + Hartree pot. SCF incomplete : -0.168843E-07 0.452852E-06 0.320399E-06 + Pulay + GGA : 0.149298E-04 -0.215245E+00 0.768541E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.204906E-06 -0.992086E-04 0.710388E-03 + atom # 228 + Hellmann-Feynman : 0.180248E-04 -0.207250E-04 -0.300362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153396E-08 -0.993468E-07 -0.140872E-02 + Hartree pot. SCF incomplete : -0.207326E-07 -0.299246E-07 -0.167826E-05 + Pulay + GGA : -0.167684E-04 -0.241278E-04 0.269355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.123417E-05 -0.449820E-04 -0.324176E-01 + atom # 229 + Hellmann-Feynman : 0.514246E-01 0.296476E-01 -0.774883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154287E-04 -0.883103E-05 -0.271397E-03 + Hartree pot. SCF incomplete : -0.299033E-08 -0.264138E-07 -0.253139E-06 + Pulay + GGA : -0.508228E-01 -0.293329E-01 0.757090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : 0.586358E-03 0.305890E-03 -0.180646E-01 + atom # 230 + Hellmann-Feynman : -0.221279E-05 0.102605E+00 0.529966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.863844E-08 0.615732E-06 0.120043E-03 + Hartree pot. SCF incomplete : -0.866800E-08 0.859965E-07 -0.119336E-06 + Pulay + GGA : 0.249810E-05 -0.102814E+00 -0.531108E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.268001E-06 -0.208434E-03 -0.102237E-02 + atom # 231 + Hellmann-Feynman : 0.124999E-05 -0.498021E-06 0.487871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.844221E-08 0.454463E-06 0.222656E-03 + Hartree pot. SCF incomplete : 0.785594E-07 0.202886E-07 0.894454E-06 + Pulay + GGA : -0.111465E-05 -0.189179E-05 -0.486825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.222346E-06 -0.191506E-05 0.126937E-02 + atom # 232 + Hellmann-Feynman : 0.128960E+00 0.744683E-01 -0.444316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.635472E-06 0.111196E-07 -0.114338E-03 + Hartree pot. SCF incomplete : -0.774237E-07 -0.780666E-07 -0.124660E-05 + Pulay + GGA : -0.128859E+00 -0.744089E-01 0.444795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.101359E-03 0.592962E-04 0.363296E-03 + atom # 233 + Hellmann-Feynman : -0.761427E-06 0.251914E-01 0.684345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606402E-08 -0.537213E-05 0.341965E-03 + Hartree pot. SCF incomplete : 0.539342E-06 0.161130E-06 0.180686E-05 + Pulay + GGA : -0.171272E-05 -0.254032E-01 -0.690718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.192874E-05 -0.216965E-03 -0.602968E-02 + atom # 234 + Hellmann-Feynman : -0.788717E-05 -0.114306E-05 -0.575487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551506E-08 -0.339091E-06 -0.292505E-03 + Hartree pot. SCF incomplete : 0.413229E-06 -0.156351E-06 0.132894E-05 + Pulay + GGA : 0.704353E-05 0.129397E-05 0.576278E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.424898E-06 -0.344528E-06 0.499450E-03 + atom # 235 + Hellmann-Feynman : 0.170718E+00 0.986102E-01 0.155869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200490E-04 0.111430E-04 -0.149933E-03 + Hartree pot. SCF incomplete : -0.289759E-08 0.477419E-06 -0.109377E-05 + Pulay + GGA : -0.171206E+00 -0.988766E-01 -0.158106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.468027E-03 -0.254773E-03 -0.238786E-02 + atom # 236 + Hellmann-Feynman : -0.491328E-04 -0.141763E-01 -0.143155E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694665E-06 -0.166145E-03 0.563446E-02 + Hartree pot. SCF incomplete : -0.753990E-06 -0.999198E-06 0.664761E-06 + Pulay + GGA : 0.379008E-04 0.151521E-01 0.143858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.126807E-04 0.808690E-03 0.758639E-01 + atom # 237 + Hellmann-Feynman : 0.113618E-04 -0.137896E-03 0.191262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890129E-07 0.275201E-05 0.194276E-02 + Hartree pot. SCF incomplete : -0.203758E-05 0.530077E-06 -0.165951E-06 + Pulay + GGA : -0.138456E-04 0.167846E-03 -0.204646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.461042E-05 0.332314E-04 -0.114411E-01 + atom # 238 + Hellmann-Feynman : 0.762990E-01 0.438288E-01 -0.189577E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120341E-03 0.846550E-04 -0.643834E-02 + Hartree pot. SCF incomplete : 0.258972E-06 -0.395167E-06 0.648120E-06 + Pulay + GGA : -0.774325E-01 -0.445083E-01 0.195367E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.101284E-02 -0.595164E-03 0.514565E-01 + atom # 239 + Hellmann-Feynman : 0.126296E-01 -0.317962E-01 0.193931E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155233E-03 -0.186548E-03 0.529345E-02 + Hartree pot. SCF incomplete : 0.882355E-07 0.148388E-07 0.132861E-05 + Pulay + GGA : -0.120040E-01 0.309950E-01 -0.194690E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.470461E-03 -0.987736E-03 -0.229864E-02 + atom # 240 + Hellmann-Feynman : -0.132120E-04 -0.683917E-01 0.142838E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373507E-12 0.195322E-03 -0.286407E-02 + Hartree pot. SCF incomplete : 0.737985E-07 -0.823391E-08 0.130767E-05 + Pulay + GGA : 0.129544E-04 0.661832E-01 -0.143516E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.183764E-06 -0.201322E-02 -0.706153E-01 + atom # 241 + Hellmann-Feynman : -0.682160E-01 -0.548109E-01 -0.835610E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193875E-05 -0.445670E-05 0.480963E-04 + Hartree pot. SCF incomplete : -0.662267E-07 -0.525176E-07 0.700263E-08 + Pulay + GGA : 0.683010E-01 0.548874E-01 0.839268E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.868430E-04 0.719311E-04 0.413896E-03 + atom # 242 + Hellmann-Feynman : 0.103369E-01 -0.663419E-01 -0.144905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159331E-06 -0.462596E-06 -0.144004E-02 + Hartree pot. SCF incomplete : -0.168001E-07 -0.357649E-07 -0.102226E-05 + Pulay + GGA : -0.105546E-01 0.636484E-01 0.119232E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.217941E-03 -0.269401E-02 -0.271135E-01 + atom # 243 + Hellmann-Feynman : 0.517763E-05 -0.393517E-01 -0.805946E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139435E-08 0.529603E-05 -0.241601E-03 + Hartree pot. SCF incomplete : 0.277289E-07 -0.285069E-08 -0.701624E-06 + Pulay + GGA : -0.437967E-05 0.375903E-01 0.784967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.824296E-06 -0.175610E-02 -0.212210E-01 + atom # 244 + Hellmann-Feynman : -0.162171E-01 -0.570420E-01 0.545297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167580E-04 -0.651614E-05 0.934111E-04 + Hartree pot. SCF incomplete : -0.116262E-06 -0.132420E-06 0.350001E-06 + Pulay + GGA : 0.168151E-01 0.572349E-01 -0.545375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.614615E-03 0.186257E-03 0.156318E-04 + atom # 245 + Hellmann-Feynman : 0.119864E-02 -0.180014E-01 0.447180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406743E-05 -0.181296E-04 0.207512E-03 + Hartree pot. SCF incomplete : 0.102368E-06 -0.287799E-07 0.111724E-05 + Pulay + GGA : -0.136228E-02 0.182803E-01 -0.446734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.159467E-03 0.260792E-03 0.654116E-03 + atom # 246 + Hellmann-Feynman : 0.798580E-05 -0.143917E+00 -0.474845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431605E-08 0.835742E-05 -0.118368E-03 + Hartree pot. SCF incomplete : 0.123721E-07 -0.938304E-07 -0.121905E-05 + Pulay + GGA : -0.778157E-05 0.143961E+00 0.475340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.220921E-06 0.518402E-04 0.375781E-03 + atom # 247 + Hellmann-Feynman : -0.136139E+00 -0.963118E-02 0.619032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327526E-05 -0.348858E-05 0.242135E-03 + Hartree pot. SCF incomplete : 0.410913E-06 -0.130753E-05 0.232536E-05 + Pulay + GGA : 0.136466E+00 0.101185E-01 -0.621883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.323344E-03 0.482544E-03 -0.260616E-02 + atom # 248 + Hellmann-Feynman : 0.860025E-01 0.285251E-01 -0.518780E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230572E-05 -0.230623E-04 -0.264325E-03 + Hartree pot. SCF incomplete : 0.502939E-06 -0.125977E-07 0.122959E-05 + Pulay + GGA : -0.847274E-01 -0.284291E-01 0.518424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.127327E-02 0.729082E-04 -0.619610E-03 + atom # 249 + Hellmann-Feynman : -0.132079E-05 -0.470482E-01 0.138283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260887E-09 0.218991E-05 -0.178892E-03 + Hartree pot. SCF incomplete : -0.350203E-06 -0.351101E-06 -0.590420E-06 + Pulay + GGA : 0.109368E-05 0.473008E-01 -0.137485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.577570E-06 0.254411E-03 0.618788E-03 + atom # 250 + Hellmann-Feynman : -0.122152E+00 0.440436E-01 -0.141929E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.558365E-03 0.301074E-03 0.604326E-02 + Hartree pot. SCF incomplete : -0.787351E-06 0.410572E-06 0.792208E-06 + Pulay + GGA : 0.122499E+00 -0.443308E-01 0.142629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.212197E-03 0.142654E-04 0.760995E-01 + atom # 251 + Hellmann-Feynman : -0.120530E+00 0.231853E-01 0.245134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151903E-03 -0.214669E-04 0.210173E-02 + Hartree pot. SCF incomplete : -0.183745E-05 0.930628E-06 -0.669410E-06 + Pulay + GGA : 0.122704E+00 -0.233187E-01 -0.258284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.202061E-02 -0.153980E-03 -0.110498E-01 + atom # 252 + Hellmann-Feynman : 0.612100E-04 0.463289E-01 -0.175623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493408E-06 -0.571742E-03 -0.658732E-02 + Hartree pot. SCF incomplete : 0.282083E-08 0.103658E-05 0.145288E-05 + Pulay + GGA : -0.283569E-04 -0.443870E-01 0.181441E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.333493E-04 0.137118E-02 0.515920E-01 + atom # 253 + Hellmann-Feynman : 0.198614E-05 -0.599112E-01 0.200339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106619E-07 -0.101000E-03 0.532589E-02 + Hartree pot. SCF incomplete : -0.482978E-07 -0.135994E-06 0.157316E-05 + Pulay + GGA : -0.225575E-05 0.573572E-01 -0.200885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.328570E-06 -0.265518E-02 -0.137611E-03 + atom # 254 + Hellmann-Feynman : -0.157863E+00 0.755464E-02 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334610E-03 -0.589238E-04 -0.265200E-02 + Hartree pot. SCF incomplete : -0.242590E-07 -0.824110E-07 0.129342E-05 + Pulay + GGA : 0.152619E+00 -0.681396E-02 -0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.490964E-02 0.681675E-03 -0.736170E-01 + atom # 255 + Hellmann-Feynman : -0.301191E-05 -0.827936E-01 -0.126930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343651E-09 -0.114566E-04 0.438513E-04 + Hartree pot. SCF incomplete : -0.418360E-07 -0.705311E-07 -0.241315E-07 + Pulay + GGA : 0.251195E-05 0.827624E-01 0.127394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.541454E-06 -0.427500E-04 0.507070E-03 + atom # 256 + Hellmann-Feynman : -0.241749E-05 0.325334E-01 -0.188280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.422865E-08 0.157351E-05 -0.140995E-02 + Hartree pot. SCF incomplete : 0.537031E-07 0.972717E-07 -0.126393E-05 + Pulay + GGA : 0.197361E-05 -0.301172E-01 0.161375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.385946E-06 0.241782E-02 -0.283164E-01 + atom # 257 + Hellmann-Feynman : 0.150348E-01 -0.290357E-01 -0.679900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320684E-05 0.189239E-05 -0.264861E-03 + Hartree pot. SCF incomplete : 0.120855E-07 0.222277E-07 -0.226679E-06 + Pulay + GGA : -0.146074E-01 0.275437E-01 0.663563E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.424210E-03 -0.149006E-02 -0.166020E-01 + atom # 258 + Hellmann-Feynman : 0.355742E-05 -0.593052E-01 0.414324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110496E-09 -0.191654E-04 0.723383E-04 + Hartree pot. SCF incomplete : -0.281386E-07 -0.145965E-07 0.171771E-06 + Pulay + GGA : -0.338970E-05 0.591820E-01 -0.414040E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.139691E-06 -0.142343E-03 0.355715E-03 + atom # 259 + Hellmann-Feynman : 0.748751E-05 0.397790E-01 0.437637E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.948548E-08 0.205886E-04 0.201180E-03 + Hartree pot. SCF incomplete : 0.641004E-07 -0.146374E-07 0.115564E-05 + Pulay + GGA : -0.710450E-05 -0.401089E-01 -0.437121E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.437630E-06 -0.309315E-03 0.718493E-03 + atom # 260 + Hellmann-Feynman : 0.695484E-01 -0.387340E-01 -0.409289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436425E-05 -0.256738E-05 -0.120237E-03 + Hartree pot. SCF incomplete : 0.609554E-07 0.139424E-06 -0.124263E-05 + Pulay + GGA : -0.696472E-01 0.386609E-01 0.409693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.944109E-04 -0.755714E-04 0.282359E-03 + atom # 261 + Hellmann-Feynman : -0.333660E-05 -0.703632E-02 0.600811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587242E-08 -0.271714E-04 0.364044E-03 + Hartree pot. SCF incomplete : -0.459711E-06 0.123853E-05 0.142805E-05 + Pulay + GGA : 0.236769E-05 0.793739E-02 -0.604435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.143450E-05 0.875136E-03 -0.325847E-02 + atom # 262 + Hellmann-Feynman : 0.684689E-05 -0.451175E-01 -0.443199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616818E-08 -0.703387E-05 -0.289137E-03 + Hartree pot. SCF incomplete : 0.115022E-06 -0.534176E-07 0.107796E-05 + Pulay + GGA : -0.757251E-05 0.449688E-01 0.445179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.604429E-06 -0.155797E-03 0.169212E-02 + atom # 263 + Hellmann-Feynman : 0.366266E-01 -0.304446E-01 0.191979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393559E-05 -0.256001E-04 -0.185010E-03 + Hartree pot. SCF incomplete : 0.214244E-06 0.920432E-06 -0.176574E-05 + Pulay + GGA : -0.364794E-01 0.308738E-01 -0.191408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.143507E-03 0.404574E-03 0.384546E-03 + atom # 264 + Hellmann-Feynman : -0.905601E-05 -0.136409E+00 -0.142709E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269919E-06 -0.246239E-03 0.605599E-02 + Hartree pot. SCF incomplete : -0.138853E-06 -0.198445E-06 -0.203819E-06 + Pulay + GGA : -0.205315E-04 0.136760E+00 0.143407E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.294564E-04 0.104607E-03 0.758543E-01 + atom # 265 + Hellmann-Feynman : -0.115614E-04 -0.174412E-01 0.182541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107496E-06 0.678866E-04 0.200794E-02 + Hartree pot. SCF incomplete : -0.667586E-06 0.671186E-06 -0.119954E-05 + Pulay + GGA : 0.622616E-05 0.187769E-01 -0.192386E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.611032E-05 0.140425E-02 -0.783801E-02 + atom # 266 + Hellmann-Feynman : -0.145500E-01 -0.138229E-01 -0.192672E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.994225E-04 -0.736640E-03 -0.657071E-02 + Hartree pot. SCF incomplete : -0.498007E-07 -0.890944E-06 -0.374001E-06 + Pulay + GGA : 0.165760E-01 0.158273E-01 0.198768E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.212537E-02 0.126688E-02 0.543860E-01 + atom # 267 + Hellmann-Feynman : -0.183256E-01 -0.104582E-01 0.182922E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117163E-03 -0.863053E-04 0.541978E-02 + Hartree pot. SCF incomplete : 0.261731E-07 -0.486365E-07 0.846585E-06 + Pulay + GGA : 0.184519E-01 0.105278E-01 -0.183879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.916267E-05 -0.167849E-04 -0.415170E-02 + atom # 268 + Hellmann-Feynman : 0.357814E-05 -0.448684E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137932E-07 -0.274829E-03 -0.284314E-02 + Hartree pot. SCF incomplete : -0.722219E-07 -0.399012E-07 0.177087E-05 + Pulay + GGA : -0.317137E-05 0.437870E-01 -0.145381E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : 0.320752E-06 -0.135627E-02 -0.625431E-01 + atom # 269 + Hellmann-Feynman : 0.610465E-02 0.354455E-02 -0.100091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131560E-04 0.801867E-05 0.602598E-04 + Hartree pot. SCF incomplete : 0.854340E-07 -0.155109E-07 0.973782E-07 + Pulay + GGA : -0.620753E-02 -0.360953E-02 0.100342E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.896398E-04 -0.569769E-04 0.310792E-03 + atom # 270 + Hellmann-Feynman : 0.376772E-01 -0.305250E-01 -0.244725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105215E-04 -0.184347E-04 -0.141479E-02 + Hartree pot. SCF incomplete : 0.199878E-06 0.135233E-06 -0.129373E-05 + Pulay + GGA : -0.354293E-01 0.292683E-01 0.215381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.223760E-02 -0.127501E-02 -0.307596E-01 + atom # 271 + Hellmann-Feynman : 0.385320E-05 -0.659489E-01 -0.664139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542148E-09 -0.498177E-05 -0.277226E-03 + Hartree pot. SCF incomplete : -0.771940E-07 -0.121349E-07 -0.181792E-06 + Pulay + GGA : -0.358148E-05 0.649730E-01 0.648898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : 0.195064E-06 -0.980861E-03 -0.155187E-01 + atom # 272 + Hellmann-Feynman : -0.863305E-01 -0.498304E-01 0.422010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500412E-05 -0.324302E-05 0.683781E-04 + Hartree pot. SCF incomplete : -0.849441E-07 -0.634103E-07 0.546475E-06 + Pulay + GGA : 0.861383E-01 0.497178E-01 -0.421245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.197324E-03 -0.115915E-03 0.833543E-03 + atom # 273 + Hellmann-Feynman : 0.897522E-02 -0.541091E-01 0.456178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346955E-05 -0.232699E-04 0.197639E-03 + Hartree pot. SCF incomplete : 0.855504E-07 0.355034E-07 0.120968E-05 + Pulay + GGA : -0.895851E-02 0.544399E-01 -0.455821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.133194E-04 0.307552E-03 0.556355E-03 + atom # 274 + Hellmann-Feynman : -0.142616E-04 -0.165389E-01 -0.379404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234897E-08 0.217119E-04 -0.121114E-03 + Hartree pot. SCF incomplete : -0.641394E-07 0.214772E-06 -0.126255E-05 + Pulay + GGA : 0.139559E-04 0.163307E-01 0.380319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.372207E-06 -0.186225E-03 0.792719E-03 + atom # 275 + Hellmann-Feynman : 0.108520E-02 0.622912E-03 0.638725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496739E-06 0.115161E-05 0.351114E-03 + Hartree pot. SCF incomplete : -0.608738E-06 -0.587587E-07 0.148436E-05 + Pulay + GGA : -0.119316E-02 -0.665565E-03 -0.642493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.109065E-03 -0.415610E-04 -0.341584E-02 + atom # 276 + Hellmann-Feynman : 0.622465E-02 -0.277185E-01 -0.397179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148158E-04 -0.505432E-06 -0.234335E-03 + Hartree pot. SCF incomplete : 0.119256E-06 -0.222265E-06 0.838359E-06 + Pulay + GGA : -0.593758E-02 0.277081E-01 0.398069E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.272371E-03 -0.111308E-04 0.656539E-03 + atom # 277 + Hellmann-Feynman : 0.616855E-05 -0.302465E-01 0.953271E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.786810E-09 0.935103E-05 -0.181451E-03 + Hartree pot. SCF incomplete : -0.229265E-07 0.740176E-06 -0.137141E-05 + Pulay + GGA : -0.627491E-05 0.305579E-01 -0.949585E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.130077E-06 0.321406E-03 0.185810E-03 + atom # 278 + Hellmann-Feynman : -0.581389E-01 -0.336548E-01 -0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410171E-03 -0.197898E-03 0.575213E-02 + Hartree pot. SCF incomplete : -0.245725E-06 0.972211E-07 -0.699716E-06 + Pulay + GGA : 0.567147E-01 0.328643E-01 0.145307E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.183460E-02 -0.988317E-03 0.755107E-01 + atom # 279 + Hellmann-Feynman : -0.729250E-01 -0.436364E-01 0.258335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604036E-04 0.189981E-04 0.205699E-02 + Hartree pot. SCF incomplete : -0.435011E-07 0.850084E-07 -0.583271E-06 + Pulay + GGA : 0.726654E-01 0.441319E-01 -0.269732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.320046E-03 0.514596E-03 -0.934023E-02 + atom # 280 + Hellmann-Feynman : 0.507186E-04 -0.294483E-01 -0.180085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407321E-06 -0.196777E-03 -0.650377E-02 + Hartree pot. SCF incomplete : 0.529386E-06 -0.154501E-05 -0.440929E-06 + Pulay + GGA : -0.283079E-04 0.299668E-01 0.185958E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.233474E-04 0.320124E-03 0.522259E-01 + atom # 281 + Hellmann-Feynman : -0.520306E-01 0.302070E-01 0.200338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713916E-04 0.224034E-04 0.532584E-02 + Hartree pot. SCF incomplete : -0.164039E-06 -0.153069E-07 0.165039E-05 + Pulay + GGA : 0.498207E-01 -0.289347E-01 -0.200884E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.228143E-02 0.129464E-02 -0.140794E-03 + atom # 282 + Hellmann-Feynman : -0.389521E-01 0.225485E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202663E-03 0.759874E-04 -0.284289E-02 + Hartree pot. SCF incomplete : -0.130183E-06 0.406603E-07 0.183105E-05 + Pulay + GGA : 0.380139E-01 -0.220099E-01 -0.145381E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.114102E-02 0.614552E-03 -0.625431E-01 + atom # 283 + Hellmann-Feynman : -0.716921E-01 0.414013E-01 -0.126965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103858E-04 0.664263E-05 0.442768E-04 + Hartree pot. SCF incomplete : -0.107052E-06 0.144178E-07 0.702197E-07 + Pulay + GGA : 0.716696E-01 -0.413897E-01 0.127424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.329979E-04 0.182829E-04 0.503643E-03 + atom # 284 + Hellmann-Feynman : -0.758228E-02 0.479109E-01 -0.244669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210961E-04 -0.288591E-07 -0.141471E-02 + Hartree pot. SCF incomplete : 0.188694E-06 0.129089E-06 -0.140635E-05 + Pulay + GGA : 0.765448E-02 -0.453982E-01 0.215325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.512872E-04 0.251278E-02 -0.307597E-01 + atom # 285 + Hellmann-Feynman : -0.570992E-01 0.329528E-01 -0.664123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413341E-05 0.250262E-05 -0.277319E-03 + Hartree pot. SCF incomplete : -0.454794E-07 0.613503E-08 -0.176853E-06 + Pulay + GGA : 0.562801E-01 -0.325108E-01 0.648882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.823350E-03 0.444492E-03 -0.155187E-01 + atom # 286 + Hellmann-Feynman : -0.513596E-01 0.296715E-01 0.414337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164654E-04 0.956520E-05 0.727707E-04 + Hartree pot. SCF incomplete : -0.277056E-07 -0.231897E-07 -0.765503E-07 + Pulay + GGA : 0.512514E-01 -0.296065E-01 -0.414054E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.124640E-03 0.746370E-04 0.355733E-03 + atom # 287 + Hellmann-Feynman : -0.423497E-01 0.348293E-01 0.456200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221079E-04 0.928300E-05 0.197731E-03 + Hartree pot. SCF incomplete : 0.327765E-07 0.128528E-06 0.118836E-05 + Pulay + GGA : 0.426472E-01 -0.349830E-01 -0.455841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.275429E-03 -0.144205E-03 0.558358E-03 + atom # 288 + Hellmann-Feynman : -0.143314E-01 0.830338E-02 -0.379416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191716E-04 -0.111329E-04 -0.121270E-03 + Hartree pot. SCF incomplete : 0.195928E-06 -0.118032E-06 -0.122179E-05 + Pulay + GGA : 0.141513E-01 -0.819819E-02 0.380330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : -0.160700E-03 0.939428E-04 0.790588E-03 + atom # 289 + Hellmann-Feynman : -0.606938E-02 0.350306E-02 0.600812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250544E-04 0.147388E-04 0.363440E-03 + Hartree pot. SCF incomplete : 0.110133E-05 -0.968479E-06 0.158766E-05 + Pulay + GGA : 0.682580E-02 -0.390881E-02 -0.604442E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.732466E-03 -0.391979E-03 -0.326509E-02 + atom # 290 + Hellmann-Feynman : -0.209100E-01 0.192874E-01 -0.397171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705290E-05 -0.141437E-04 -0.234617E-03 + Hartree pot. SCF incomplete : -0.164470E-06 0.232154E-06 0.845270E-06 + Pulay + GGA : 0.210409E-01 -0.190251E-01 0.398062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.123647E-03 0.248430E-03 0.657506E-03 + atom # 291 + Hellmann-Feynman : -0.262304E-01 0.151356E-01 0.953057E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842936E-05 -0.548563E-05 -0.181525E-03 + Hartree pot. SCF incomplete : 0.588711E-06 -0.534287E-06 -0.122089E-05 + Pulay + GGA : 0.264879E-01 -0.152661E-01 -0.949371E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.266555E-03 -0.136596E-03 0.185781E-03 + atom # 292 + Hellmann-Feynman : -0.118098E+00 0.680589E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249828E-03 0.182681E-03 0.605424E-02 + Hartree pot. SCF incomplete : 0.135770E-06 -0.297137E-07 -0.582500E-06 + Pulay + GGA : 0.118377E+00 -0.682343E-01 0.143406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.293392E-04 0.730819E-05 0.758391E-01 + atom # 293 + Hellmann-Feynman : -0.741824E-01 -0.413664E-01 0.258354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168053E-04 -0.590609E-04 0.205654E-02 + Hartree pot. SCF incomplete : 0.194850E-06 0.577913E-06 -0.668705E-06 + Pulay + GGA : 0.744520E-01 0.409341E-01 -0.269755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : 0.253023E-03 -0.490743E-03 -0.934588E-02 + atom # 294 + Hellmann-Feynman : -0.253267E-01 0.144686E-01 -0.180087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185926E-03 0.125019E-03 -0.650382E-02 + Hartree pot. SCF incomplete : -0.118893E-05 0.979208E-06 -0.491515E-06 + Pulay + GGA : 0.258189E-01 -0.147589E-01 0.185963E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.305124E-03 -0.164334E-03 0.522520E-01 + atom # 295 + Hellmann-Feynman : -0.339513E-01 0.520121E-02 0.193937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.678737E-04 0.199365E-03 0.529323E-02 + Hartree pot. SCF incomplete : -0.106336E-06 -0.653986E-07 0.123600E-05 + Pulay + GGA : 0.329494E-01 -0.534740E-02 -0.194696E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.106988E-02 0.531084E-04 -0.229613E-02 + atom # 296 + Hellmann-Feynman : -0.724534E-01 -0.140278E+00 0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151697E-03 0.257759E-03 -0.265170E-02 + Hartree pot. SCF incomplete : -0.125781E-07 -0.533652E-07 0.131195E-05 + Pulay + GGA : 0.704719E-01 0.135365E+00 -0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.182981E-02 -0.465550E-02 -0.736161E-01 + atom # 297 + Hellmann-Feynman : -0.133269E-01 0.864941E-01 -0.835210E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552009E-05 0.126358E-05 0.486993E-04 + Hartree pot. SCF incomplete : -0.472563E-07 0.725236E-07 0.363977E-08 + Pulay + GGA : 0.133548E-01 -0.866087E-01 0.838858E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.223823E-04 -0.113313E-03 0.413469E-03 + atom # 298 + Hellmann-Feynman : 0.281731E-01 -0.162627E-01 -0.188260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133352E-05 -0.920299E-06 -0.141006E-02 + Hartree pot. SCF incomplete : 0.142700E-06 -0.545535E-07 -0.126595E-05 + Pulay + GGA : -0.260438E-01 0.149888E-01 0.161354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.213082E-02 -0.127480E-02 -0.283166E-01 + atom # 299 + Hellmann-Feynman : -0.176118E-01 0.275042E-01 -0.679914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.930330E-07 -0.354582E-05 -0.265000E-03 + Hartree pot. SCF incomplete : 0.343939E-07 -0.166779E-07 -0.194300E-06 + Pulay + GGA : 0.165606E-01 -0.264355E-01 0.663577E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.105104E-02 0.106508E-02 -0.166019E-01 + atom # 300 + Hellmann-Feynman : -0.412495E-01 0.425513E-01 0.545312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132768E-04 -0.114453E-04 0.946042E-04 + Hartree pot. SCF incomplete : -0.596787E-07 0.186890E-06 -0.656754E-07 + Pulay + GGA : 0.411179E-01 -0.431638E-01 -0.545389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.144883E-03 -0.623771E-03 0.178550E-04 + atom # 301 + Hellmann-Feynman : 0.344629E-01 -0.198920E-01 0.437631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178054E-04 -0.967352E-05 0.200319E-03 + Hartree pot. SCF incomplete : 0.192084E-07 -0.366167E-08 0.109308E-05 + Pulay + GGA : -0.347468E-01 0.200568E-01 -0.437113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : -0.266096E-03 0.155067E-03 0.718710E-03 + atom # 302 + Hellmann-Feynman : 0.122305E-02 0.796236E-01 -0.409289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357623E-06 0.488690E-05 -0.119527E-03 + Hartree pot. SCF incomplete : 0.146373E-06 -0.756137E-08 -0.109761E-05 + Pulay + GGA : -0.133551E-02 -0.796714E-01 0.409692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.111957E-03 -0.428677E-04 0.282399E-03 + atom # 303 + Hellmann-Feynman : 0.596552E-01 0.122690E+00 0.619069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228531E-05 0.708366E-05 0.244265E-03 + Hartree pot. SCF incomplete : -0.393016E-06 -0.631496E-06 0.160494E-06 + Pulay + GGA : -0.594184E-01 -0.123178E+00 -0.621919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.234043E-03 -0.480808E-03 -0.260541E-02 + atom # 304 + Hellmann-Feynman : -0.391025E-01 0.226044E-01 -0.443221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501084E-05 0.255683E-05 -0.289326E-03 + Hartree pot. SCF incomplete : -0.174987E-06 0.234126E-06 0.116417E-05 + Pulay + GGA : 0.389673E-01 -0.225182E-01 0.445202E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : -0.140340E-03 0.890177E-04 0.169357E-02 + atom # 305 + Hellmann-Feynman : -0.809564E-02 0.470082E-01 0.191967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232331E-04 0.904081E-05 -0.184351E-03 + Hartree pot. SCF incomplete : 0.673852E-06 -0.206556E-06 -0.128508E-05 + Pulay + GGA : 0.852893E-02 -0.470674E-01 -0.191397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.410727E-03 -0.503311E-04 0.384315E-03 + atom # 306 + Hellmann-Feynman : 0.991228E-01 0.836833E-01 -0.141927E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500294E-03 0.388025E-03 0.603218E-02 + Hartree pot. SCF incomplete : 0.855695E-06 0.277428E-06 -0.936587E-07 + Pulay + GGA : -0.995974E-01 -0.838630E-01 0.142627E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.265697E-04 0.208627E-03 0.760793E-01 + atom # 307 + Hellmann-Feynman : -0.151245E-01 0.863440E-02 0.182538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.567285E-04 -0.326767E-04 0.200848E-02 + Hartree pot. SCF incomplete : 0.101419E-05 -0.448777E-06 -0.117584E-05 + Pulay + GGA : 0.162337E-01 -0.924072E-02 -0.192389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.116703E-02 -0.639448E-03 -0.784376E-02 + atom # 308 + Hellmann-Feynman : -0.191481E-01 -0.587512E-02 -0.192671E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.601603E-03 0.476180E-03 -0.657255E-02 + Hartree pot. SCF incomplete : -0.156725E-06 0.755812E-06 -0.312895E-06 + Pulay + GGA : 0.219166E-01 0.663320E-02 0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.216667E-02 0.123502E-02 0.544093E-01 + atom # 309 + Hellmann-Feynman : -0.159673E+00 -0.920059E-01 0.187062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258040E-03 0.130095E-03 0.537249E-02 + Hartree pot. SCF incomplete : -0.383082E-06 -0.234354E-06 0.759013E-06 + Pulay + GGA : 0.153969E+00 0.887105E-01 -0.188132E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.544644E-02 -0.316553E-02 -0.533065E-02 + atom # 310 + Hellmann-Feynman : -0.103741E+00 -0.116776E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542288E-03 0.319817E-03 -0.184577E-02 + Hartree pot. SCF incomplete : 0.152646E-06 0.121327E-06 0.182962E-05 + Pulay + GGA : 0.100389E+00 0.112094E+00 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.280942E-02 -0.436213E-02 -0.660691E-01 + atom # 311 + Hellmann-Feynman : -0.429024E-01 -0.247674E-01 -0.783719E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516645E-05 0.364780E-05 0.510786E-04 + Hartree pot. SCF incomplete : -0.201388E-06 -0.927881E-07 0.188545E-06 + Pulay + GGA : 0.429782E-01 0.248080E-01 0.781239E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.807214E-04 0.442119E-04 -0.196772E-03 + atom # 312 + Hellmann-Feynman : -0.626928E-01 0.242455E-01 -0.144963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225005E-06 0.223564E-06 -0.144003E-02 + Hartree pot. SCF incomplete : 0.476524E-07 0.544672E-07 -0.953974E-06 + Pulay + GGA : 0.605029E-01 -0.227737E-01 0.119288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.219004E-02 0.147208E-02 -0.271157E-01 + atom # 313 + Hellmann-Feynman : -0.585134E-01 -0.443733E-01 -0.718601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597830E-05 0.190250E-05 -0.272506E-03 + Hartree pot. SCF incomplete : -0.492122E-07 -0.488210E-07 -0.244703E-06 + Pulay + GGA : 0.567190E-01 0.448942E-01 0.699822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.178842E-02 0.522825E-03 -0.190517E-01 + atom # 314 + Hellmann-Feynman : -0.784530E-01 -0.452598E-01 0.569224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117208E-05 0.649997E-06 0.985609E-04 + Hartree pot. SCF incomplete : -0.152577E-06 -0.716234E-07 -0.101875E-06 + Pulay + GGA : 0.784575E-01 0.452653E-01 -0.569052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.546127E-05 0.608233E-05 0.270354E-03 + atom # 315 + Hellmann-Feynman : -0.162072E-01 0.794971E-02 0.447208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180107E-04 0.636784E-05 0.207646E-03 + Hartree pot. SCF incomplete : -0.392763E-07 -0.371511E-07 0.108072E-05 + Pulay + GGA : 0.165292E-01 -0.794849E-02 -0.446763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.303962E-03 0.754644E-05 0.653562E-03 + atom # 316 + Hellmann-Feynman : -0.304096E-01 -0.708346E-01 -0.464450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108750E-05 0.220233E-06 -0.127069E-03 + Hartree pot. SCF incomplete : -0.108053E-06 -0.957141E-07 -0.118418E-05 + Pulay + GGA : 0.305629E-01 0.708163E-01 0.465676E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.152169E-03 -0.182279E-04 0.109807E-02 + atom # 317 + Hellmann-Feynman : 0.737595E-01 0.425524E-01 0.729235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609384E-04 0.357565E-04 0.363825E-03 + Hartree pot. SCF incomplete : 0.516397E-06 0.354134E-06 -0.496203E-06 + Pulay + GGA : -0.755119E-01 -0.435407E-01 -0.735965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.169088E-02 -0.952213E-03 -0.636714E-02 + atom # 318 + Hellmann-Feynman : -0.183392E-01 -0.887015E-01 -0.518778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178086E-04 0.129221E-04 -0.263693E-03 + Hartree pot. SCF incomplete : -0.182160E-06 -0.260165E-06 0.161175E-05 + Pulay + GGA : 0.177817E-01 0.875564E-01 0.518423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.575443E-03 -0.113244E-02 -0.616579E-03 + atom # 319 + Hellmann-Feynman : -0.157001E-01 -0.154605E+00 0.108314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.990953E-05 -0.229403E-04 -0.142698E-03 + Hartree pot. SCF incomplete : 0.539989E-06 0.235861E-06 -0.190553E-05 + Pulay + GGA : 0.145917E-01 0.153834E+00 -0.112176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.111778E-02 -0.794497E-03 -0.400603E-02 + atom # 320 + Hellmann-Feynman : 0.134100E-01 0.762808E-02 -0.141320E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208536E-03 0.162144E-03 0.627671E-02 + Hartree pot. SCF incomplete : -0.802760E-07 -0.397092E-06 -0.650296E-06 + Pulay + GGA : -0.137582E-01 -0.781001E-02 0.142015E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.139683E-03 -0.201865E-04 0.757688E-01 + atom # 321 + Hellmann-Feynman : 0.802675E-01 0.926192E-01 0.245160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557648E-04 0.143835E-03 0.210268E-02 + Hartree pot. SCF incomplete : 0.133021E-05 -0.327664E-06 -0.992756E-07 + Pulay + GGA : -0.815040E-01 -0.943848E-01 -0.258301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.117941E-02 -0.162209E-02 -0.110380E-01 + atom # 322 + Hellmann-Feynman : 0.698147E-01 0.663372E-01 -0.213642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673404E-03 0.647959E-03 -0.697856E-02 + Hartree pot. SCF incomplete : -0.719004E-06 0.467723E-06 -0.181862E-05 + Pulay + GGA : -0.693810E-01 -0.667023E-01 0.219540E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.240425E-03 0.283351E-03 0.520061E-01 + atom # 323 + Hellmann-Feynman : -0.126277E-01 -0.318014E-01 0.193930E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155217E-03 -0.186540E-03 0.529345E-02 + Hartree pot. SCF incomplete : -0.154636E-06 0.559639E-07 0.126167E-05 + Pulay + GGA : 0.120024E-01 0.310001E-01 -0.194689E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.470249E-03 -0.987811E-03 -0.229899E-02 + atom # 324 + Hellmann-Feynman : -0.153162E+00 -0.312916E-01 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.583799E-03 0.248090E-03 -0.184592E-02 + Hartree pot. SCF incomplete : 0.141342E-06 0.454752E-08 0.188463E-05 + Pulay + GGA : 0.147433E+00 0.307247E-01 -0.144747E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.514548E-02 -0.318849E-03 -0.660704E-01 + atom # 325 + Hellmann-Feynman : 0.682215E-01 -0.547953E-01 -0.835570E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193072E-05 -0.445274E-05 0.480974E-04 + Hartree pot. SCF incomplete : 0.758853E-07 -0.375312E-07 -0.204464E-07 + Pulay + GGA : -0.683063E-01 0.548719E-01 0.839232E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.866670E-04 0.720561E-04 0.414296E-03 + atom # 326 + Hellmann-Feynman : -0.103270E-01 -0.663487E-01 -0.144914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157108E-06 -0.462501E-06 -0.144004E-02 + Hartree pot. SCF incomplete : 0.215699E-07 -0.853562E-08 -0.965815E-06 + Pulay + GGA : 0.105452E-01 0.636550E-01 0.119242E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.218346E-03 -0.269423E-02 -0.271137E-01 + atom # 327 + Hellmann-Feynman : -0.677031E-01 -0.285416E-01 -0.718563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454822E-05 0.448184E-05 -0.272375E-03 + Hartree pot. SCF incomplete : -0.762582E-07 -0.608679E-07 -0.305818E-06 + Pulay + GGA : 0.672835E-01 0.266789E-01 0.699788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.415120E-03 -0.185823E-02 -0.190482E-01 + atom # 328 + Hellmann-Feynman : 0.162233E-01 -0.570485E-01 0.545305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167532E-04 -0.651225E-05 0.934145E-04 + Hartree pot. SCF incomplete : 0.173543E-06 -0.120912E-06 0.214529E-06 + Pulay + GGA : -0.168212E-01 0.572411E-01 -0.545383E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.614508E-03 0.185996E-03 0.158807E-04 + atom # 329 + Hellmann-Feynman : -0.118839E-02 -0.179951E-01 0.447185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407320E-05 -0.181313E-04 0.207524E-03 + Hartree pot. SCF incomplete : 0.979557E-08 -0.874433E-08 0.113113E-05 + Pulay + GGA : 0.135326E-02 0.182737E-01 -0.446740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.160805E-03 0.260463E-03 0.653168E-03 + atom # 330 + Hellmann-Feynman : -0.765648E-01 0.909112E-02 -0.464438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922176E-07 -0.104214E-05 -0.127025E-03 + Hartree pot. SCF incomplete : -0.124768E-06 -0.637642E-07 -0.127325E-05 + Pulay + GGA : 0.766254E-01 -0.894930E-02 0.465664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.603963E-04 0.140710E-03 0.109758E-02 + atom # 331 + Hellmann-Feynman : 0.136122E+00 -0.964559E-02 0.619064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.329082E-05 -0.349184E-05 0.242172E-03 + Hartree pot. SCF incomplete : -0.418036E-06 -0.961447E-07 0.201685E-06 + Pulay + GGA : -0.136454E+00 0.101317E-01 -0.621912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.328490E-03 0.482512E-03 -0.260612E-02 + atom # 332 + Hellmann-Feynman : -0.860029E-01 0.285356E-01 -0.518779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229962E-05 -0.230580E-04 -0.264327E-03 + Hartree pot. SCF incomplete : -0.655438E-07 -0.186555E-06 0.144831E-05 + Pulay + GGA : 0.847272E-01 -0.284392E-01 0.518422E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.127341E-02 0.731442E-04 -0.619509E-03 + atom # 333 + Hellmann-Feynman : -0.141801E+00 0.636670E-01 0.108323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255275E-04 0.233959E-05 -0.144119E-03 + Hartree pot. SCF incomplete : 0.527584E-06 0.289097E-06 -0.228664E-05 + Pulay + GGA : 0.140568E+00 -0.642289E-01 -0.112181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.125837E-02 -0.559235E-03 -0.400486E-02 + atom # 334 + Hellmann-Feynman : 0.122051E+00 0.440579E-01 -0.141929E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557651E-03 0.301242E-03 0.604317E-02 + Hartree pot. SCF incomplete : 0.863831E-07 0.633151E-06 -0.486452E-06 + Pulay + GGA : -0.122432E+00 -0.443539E-01 0.142629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.177242E-03 0.586753E-05 0.760950E-01 + atom # 335 + Hellmann-Feynman : 0.120508E+00 0.231630E-01 0.245129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151693E-03 -0.214831E-04 0.210168E-02 + Hartree pot. SCF incomplete : 0.959032E-06 0.131833E-05 -0.840407E-07 + Pulay + GGA : -0.122692E+00 -0.232949E-01 -0.258274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.203138E-02 -0.152098E-03 -0.110438E-01 + atom # 336 + Hellmann-Feynman : 0.926744E-01 0.270844E-01 -0.213640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216296E-03 -0.873216E-03 -0.696029E-02 + Hartree pot. SCF incomplete : -0.890515E-06 -0.108101E-05 -0.172690E-05 + Pulay + GGA : -0.927728E-01 -0.265855E-01 0.219538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.117011E-03 -0.375409E-03 0.520122E-01 + atom # 337 + Hellmann-Feynman : -0.697041E-01 -0.251911E-01 0.191875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.253290E-03 -0.240879E-03 0.522844E-02 + Hartree pot. SCF incomplete : -0.152157E-06 -0.314456E-07 0.131453E-05 + Pulay + GGA : 0.665702E-01 0.254159E-01 -0.192885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.288083E-02 -0.160713E-04 -0.487111E-02 + atom # 338 + Hellmann-Feynman : -0.147015E+00 -0.219987E-01 0.144614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608419E-03 -0.174100E-03 -0.131218E-02 + Hartree pot. SCF incomplete : 0.295435E-07 -0.286201E-06 0.180730E-05 + Pulay + GGA : 0.140862E+00 0.215171E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.554415E-02 -0.655996E-03 -0.622030E-01 + atom # 339 + Hellmann-Feynman : 0.504781E-02 -0.100891E+00 -0.151163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140951E-05 -0.255143E-05 0.316337E-04 + Hartree pot. SCF incomplete : -0.222893E-08 -0.121792E-07 -0.739947E-07 + Pulay + GGA : -0.515842E-02 0.101388E+00 0.151675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.112026E-03 0.494183E-03 0.544126E-03 + atom # 340 + Hellmann-Feynman : -0.337424E-01 0.258843E-02 -0.220738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205250E-04 0.143236E-04 -0.142333E-02 + Hartree pot. SCF incomplete : 0.314107E-07 0.629802E-07 -0.125391E-05 + Pulay + GGA : 0.327862E-01 -0.155821E-02 0.190493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.976681E-03 0.104460E-02 -0.316696E-01 + atom # 341 + Hellmann-Feynman : -0.588403E-01 -0.245875E-01 -0.688520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312965E-04 0.162481E-04 -0.279368E-03 + Hartree pot. SCF incomplete : -0.134819E-07 -0.104187E-06 -0.175753E-06 + Pulay + GGA : 0.574262E-01 0.235805E-01 0.671095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.144549E-02 -0.990810E-03 -0.177043E-01 + atom # 342 + Hellmann-Feynman : -0.426605E-02 -0.666338E-01 0.427752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.584711E-06 0.133119E-05 0.114066E-03 + Hartree pot. SCF incomplete : 0.258660E-07 -0.186099E-07 0.326094E-06 + Pulay + GGA : 0.400962E-02 0.667107E-01 -0.427745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.255819E-03 0.781955E-04 0.121247E-03 + atom # 343 + Hellmann-Feynman : 0.170520E-01 -0.245424E-02 0.438698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108338E-04 0.163594E-04 0.179063E-03 + Hartree pot. SCF incomplete : -0.989795E-07 -0.406986E-07 0.137212E-05 + Pulay + GGA : -0.169374E-01 0.215992E-02 -0.438564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.125398E-03 -0.277992E-03 0.314437E-03 + atom # 344 + Hellmann-Feynman : 0.197616E-01 -0.834974E-01 -0.487745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.546979E-05 0.101083E-04 -0.126910E-03 + Hartree pot. SCF incomplete : 0.213793E-07 -0.889170E-07 -0.134743E-05 + Pulay + GGA : -0.198323E-01 0.834762E-01 0.488203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.652246E-04 -0.111608E-04 0.329920E-03 + atom # 345 + Hellmann-Feynman : 0.643606E-01 -0.286637E-01 0.781665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363918E-04 -0.160797E-04 0.217911E-03 + Hartree pot. SCF incomplete : -0.432032E-06 -0.264756E-06 0.263072E-05 + Pulay + GGA : -0.635363E-01 0.288571E-01 -0.783753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.787465E-03 0.177066E-03 -0.186775E-02 + atom # 346 + Hellmann-Feynman : -0.629894E-01 -0.187216E-01 -0.476078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158020E-05 0.321084E-05 -0.227955E-03 + Hartree pot. SCF incomplete : -0.355303E-06 -0.190314E-06 0.120749E-05 + Pulay + GGA : 0.626398E-01 0.184121E-01 0.475411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.348380E-03 -0.306408E-03 -0.893900E-03 + atom # 347 + Hellmann-Feynman : -0.821497E-02 -0.386754E-01 0.137802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141164E-04 0.648827E-05 -0.189956E-03 + Hartree pot. SCF incomplete : 0.113815E-06 0.188482E-06 -0.730856E-06 + Pulay + GGA : 0.706568E-02 0.386949E-01 -0.141269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.116329E-02 0.261998E-04 -0.365760E-02 + atom # 348 + Hellmann-Feynman : 0.837942E-01 -0.736291E-01 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.882784E-04 -0.199163E-02 0.902046E-02 + Hartree pot. SCF incomplete : 0.813658E-06 0.473168E-06 0.135560E-05 + Pulay + GGA : -0.791939E-01 0.746042E-01 0.143335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.468935E-02 -0.101605E-02 0.765374E-01 + atom # 349 + Hellmann-Feynman : 0.161358E+00 0.293196E-01 0.286449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610323E-04 -0.621921E-05 0.180862E-02 + Hartree pot. SCF incomplete : 0.632715E-06 0.653282E-06 0.340534E-06 + Pulay + GGA : -0.160672E+00 -0.283490E-01 -0.295812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.625610E-03 0.964997E-03 -0.755347E-02 + atom # 350 + Hellmann-Feynman : 0.227623E+00 -0.333656E-01 -0.202058E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126715E-02 -0.156982E-02 -0.794057E-02 + Hartree pot. SCF incomplete : 0.429689E-06 0.659595E-06 0.182707E-06 + Pulay + GGA : -0.223472E+00 0.344719E-01 0.208468E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.541824E-02 -0.462846E-03 0.561624E-01 + atom # 351 + Hellmann-Feynman : 0.183403E-01 -0.104503E-01 0.182924E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117129E-03 -0.862855E-04 0.541979E-02 + Hartree pot. SCF incomplete : 0.303317E-07 -0.994304E-08 0.699785E-06 + Pulay + GGA : -0.184667E-01 0.105203E-01 -0.183881E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.930279E-05 -0.163081E-04 -0.415072E-02 + atom # 352 + Hellmann-Feynman : -0.717463E-01 0.415251E-01 0.144998E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.390280E-03 -0.265956E-03 -0.204272E-02 + Hartree pot. SCF incomplete : 0.294715E-07 -0.126074E-06 0.178311E-05 + Pulay + GGA : 0.684991E-01 -0.396488E-01 -0.145604E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.285694E-02 0.161013E-02 -0.626085E-01 + atom # 353 + Hellmann-Feynman : -0.609908E-02 0.353367E-02 -0.100092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131557E-04 0.801431E-05 0.602596E-04 + Hartree pot. SCF incomplete : 0.518875E-07 -0.132397E-07 0.111746E-06 + Pulay + GGA : 0.620237E-02 -0.359835E-02 0.100344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.901883E-04 -0.566774E-04 0.311916E-03 + atom # 354 + Hellmann-Feynman : -0.376667E-01 -0.305366E-01 -0.244717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105218E-04 -0.184344E-04 -0.141479E-02 + Hartree pot. SCF incomplete : -0.275549E-07 0.104560E-06 -0.122259E-05 + Pulay + GGA : 0.354177E-01 0.292791E-01 0.215373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.223842E-02 -0.127578E-02 -0.307598E-01 + atom # 355 + Hellmann-Feynman : 0.373943E-01 -0.216236E-01 -0.674656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178549E-04 -0.102626E-04 -0.278910E-03 + Hartree pot. SCF incomplete : -0.103505E-06 0.720899E-07 -0.166902E-06 + Pulay + GGA : -0.365472E-01 0.211025E-01 0.655939E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.864896E-03 -0.531224E-03 -0.189960E-01 + atom # 356 + Hellmann-Feynman : 0.863373E-01 -0.498354E-01 0.422018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500386E-05 -0.325498E-05 0.683570E-04 + Hartree pot. SCF incomplete : 0.886681E-07 -0.723103E-07 0.708481E-06 + Pulay + GGA : -0.861453E-01 0.497239E-01 -0.421251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.197103E-03 -0.114874E-03 0.835888E-03 + atom # 357 + Hellmann-Feynman : -0.896886E-02 -0.541142E-01 0.456181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346771E-05 -0.232561E-04 0.197630E-03 + Hartree pot. SCF incomplete : -0.494166E-07 -0.975819E-07 0.121993E-05 + Pulay + GGA : 0.895194E-02 0.544442E-01 -0.455823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.135053E-04 0.306620E-03 0.556620E-03 + atom # 358 + Hellmann-Feynman : -0.134962E-01 0.775684E-02 -0.383406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140226E-04 -0.835395E-05 -0.112374E-03 + Hartree pot. SCF incomplete : -0.819614E-07 0.383185E-08 -0.128720E-05 + Pulay + GGA : 0.133655E-01 -0.768241E-02 0.384346E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.116812E-03 0.660774E-04 0.825994E-03 + atom # 359 + Hellmann-Feynman : -0.110150E-02 0.618974E-03 0.638704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473897E-06 0.113970E-05 0.351116E-03 + Hartree pot. SCF incomplete : 0.405970E-06 0.149483E-06 0.157545E-05 + Pulay + GGA : 0.120652E-02 -0.662161E-03 -0.642474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.105899E-03 -0.418972E-04 -0.341724E-02 + atom # 360 + Hellmann-Feynman : -0.622378E-02 -0.277186E-01 -0.397193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148214E-04 -0.521361E-06 -0.234324E-03 + Hartree pot. SCF incomplete : 0.495671E-07 -0.296498E-06 0.970373E-06 + Pulay + GGA : 0.593454E-02 0.277088E-01 0.398082E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.274364E-03 -0.106064E-04 0.655553E-03 + atom # 361 + Hellmann-Feynman : 0.371565E-01 -0.214389E-01 0.101866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156249E-04 -0.101621E-04 -0.227102E-03 + Hartree pot. SCF incomplete : 0.163892E-06 -0.208746E-07 -0.370964E-06 + Pulay + GGA : -0.369667E-01 0.213420E-01 -0.101612E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.205625E-03 -0.107148E-03 0.260434E-04 + atom # 362 + Hellmann-Feynman : 0.580193E-01 -0.336504E-01 -0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.410446E-03 -0.197783E-03 0.575216E-02 + Hartree pot. SCF incomplete : 0.182144E-06 0.284377E-07 -0.128339E-05 + Pulay + GGA : -0.566677E-01 0.328553E-01 0.145307E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.176223E-02 -0.992878E-03 0.755223E-01 + atom # 363 + Hellmann-Feynman : 0.728874E-01 -0.436350E-01 0.258333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.602027E-04 0.189923E-04 0.205699E-02 + Hartree pot. SCF incomplete : -0.179315E-06 0.154892E-05 -0.474221E-06 + Pulay + GGA : -0.726411E-01 0.441266E-01 -0.269730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.306388E-03 0.512189E-03 -0.934098E-02 + atom # 364 + Hellmann-Feynman : 0.505577E-01 -0.293157E-01 -0.184282E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113385E-02 -0.634837E-03 -0.741343E-02 + Hartree pot. SCF incomplete : -0.505558E-06 0.553458E-06 -0.193466E-06 + Pulay + GGA : -0.502380E-01 0.291261E-01 0.190396E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.145297E-02 -0.823866E-03 0.537289E-01 + atom # 365 + Hellmann-Feynman : 0.143774E-04 0.213340E-01 0.182920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321014E-11 0.116451E-03 0.541977E-02 + Hartree pot. SCF incomplete : 0.520034E-07 -0.287298E-07 0.815993E-06 + Pulay + GGA : -0.141762E-04 -0.214832E-01 -0.183878E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.253133E-06 -0.327523E-04 -0.415309E-02 + atom # 366 + Hellmann-Feynman : 0.389552E-01 0.225457E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202607E-03 0.759696E-04 -0.284293E-02 + Hartree pot. SCF incomplete : -0.214186E-07 0.966940E-07 0.176792E-05 + Pulay + GGA : -0.380178E-01 -0.220074E-01 -0.145381E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.113999E-02 0.614383E-03 -0.625441E-01 + atom # 367 + Hellmann-Feynman : -0.653989E-05 -0.704504E-02 -0.100053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101791E-08 -0.147175E-04 0.602795E-04 + Hartree pot. SCF incomplete : 0.996104E-07 -0.495576E-07 0.105387E-06 + Pulay + GGA : 0.569396E-05 0.716384E-02 0.100307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.747331E-06 0.104036E-03 0.314174E-03 + atom # 368 + Hellmann-Feynman : -0.177792E-05 0.213193E-04 -0.266412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110505E-08 -0.225130E-07 -0.140184E-02 + Hartree pot. SCF incomplete : 0.535193E-07 0.195617E-07 -0.157588E-05 + Pulay + GGA : 0.704066E-06 -0.630945E-04 0.238592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.102144E-05 -0.417782E-04 -0.292231E-01 + atom # 369 + Hellmann-Feynman : 0.570935E-01 0.329449E-01 -0.664142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.412756E-05 0.249990E-05 -0.277319E-03 + Hartree pot. SCF incomplete : 0.231979E-08 0.287637E-07 -0.195272E-06 + Pulay + GGA : -0.562761E-01 -0.325034E-01 0.648901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.821578E-03 0.444037E-03 -0.155192E-01 + atom # 370 + Hellmann-Feynman : 0.133986E-06 0.996729E-01 0.422040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150104E-08 0.604706E-05 0.690091E-04 + Hartree pot. SCF incomplete : 0.445030E-07 0.941246E-07 0.644605E-06 + Pulay + GGA : -0.631867E-06 -0.994504E-01 -0.421273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.454879E-06 0.228672E-03 0.836256E-03 + atom # 371 + Hellmann-Feynman : 0.176430E-05 0.185308E-04 0.364721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141653E-08 0.486785E-06 0.188352E-03 + Hartree pot. SCF incomplete : -0.843773E-07 0.263617E-07 0.111444E-05 + Pulay + GGA : -0.117294E-05 -0.189102E-04 -0.364444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.505562E-06 0.133831E-06 0.466413E-03 + atom # 372 + Hellmann-Feynman : 0.143226E-01 0.831399E-02 -0.379415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191758E-04 -0.111325E-04 -0.121263E-03 + Hartree pot. SCF incomplete : -0.228217E-06 -0.903584E-07 -0.129356E-05 + Pulay + GGA : -0.141435E-01 -0.820905E-02 0.380329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : 0.159709E-03 0.937159E-04 0.791774E-03 + atom # 373 + Hellmann-Feynman : -0.101256E-04 -0.126173E-02 0.638697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298212E-08 0.119749E-05 0.350010E-03 + Hartree pot. SCF incomplete : 0.290890E-06 0.291831E-06 0.165774E-05 + Pulay + GGA : 0.741234E-05 0.141619E-02 -0.642468E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.242538E-05 0.155948E-03 -0.341854E-02 + atom # 374 + Hellmann-Feynman : -0.682989E-05 -0.127159E-04 -0.345692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153052E-07 -0.621414E-06 -0.230154E-03 + Hartree pot. SCF incomplete : -0.317393E-07 -0.721023E-08 0.674721E-06 + Pulay + GGA : 0.669113E-05 0.171022E-04 0.346656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.185803E-06 0.375760E-05 0.733805E-03 + atom # 375 + Hellmann-Feynman : 0.262325E-01 0.151300E-01 0.953257E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843916E-05 -0.548807E-05 -0.181518E-03 + Hartree pot. SCF incomplete : -0.300132E-08 -0.132740E-06 0.218030E-06 + Pulay + GGA : -0.264918E-01 -0.152611E-01 -0.949595E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.267798E-03 -0.136644E-03 0.184914E-03 + atom # 376 + Hellmann-Feynman : -0.551641E-04 0.669632E-01 -0.144611E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233729E-06 0.515654E-03 0.576459E-02 + Hartree pot. SCF incomplete : 0.986455E-07 -0.291762E-08 -0.767159E-06 + Pulay + GGA : 0.147798E-04 -0.653698E-01 0.145308E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.400519E-04 0.210900E-02 0.755172E-01 + atom # 377 + Hellmann-Feynman : -0.242135E-04 -0.705004E-04 0.338953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112906E-06 0.227117E-05 0.209198E-02 + Hartree pot. SCF incomplete : 0.472352E-06 0.219154E-06 -0.680953E-06 + Pulay + GGA : 0.161383E-04 0.912615E-04 -0.351337E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.771579E-05 0.232513E-04 -0.102934E-01 + atom # 378 + Hellmann-Feynman : 0.254430E-01 0.144728E-01 -0.180083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186630E-03 0.124913E-03 -0.650387E-02 + Hartree pot. SCF incomplete : -0.150569E-07 0.385783E-08 0.688665E-06 + Pulay + GGA : -0.258810E-01 -0.147584E-01 0.185957E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : -0.251394E-03 -0.160725E-03 0.522409E-01 + atom # 379 + Hellmann-Feynman : -0.568317E-01 -0.475352E-01 0.191879E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657660E-04 0.311381E-03 0.522824E-02 + Hartree pot. SCF incomplete : -0.956133E-07 0.126042E-07 0.147242E-05 + Pulay + GGA : 0.554614E-01 0.447026E-01 -0.192889E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.143615E-02 -0.252117E-02 -0.487093E-02 + atom # 380 + Hellmann-Feynman : -0.734467E-05 -0.826712E-01 0.144999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334446E-07 0.409495E-03 -0.204228E-02 + Hartree pot. SCF incomplete : -0.105145E-06 0.111846E-06 0.188110E-05 + Pulay + GGA : 0.763445E-05 0.789181E-01 -0.145605E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.151191E-06 -0.334344E-02 -0.626044E-01 + atom # 381 + Hellmann-Feynman : -0.849011E-01 0.548341E-01 -0.151146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352454E-05 0.942955E-06 0.318167E-04 + Hartree pot. SCF incomplete : -0.433900E-07 0.794390E-07 -0.248499E-07 + Pulay + GGA : 0.852803E-01 -0.551833E-01 0.151658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.375664E-03 -0.348115E-03 0.543634E-03 + atom # 382 + Hellmann-Feynman : -0.452735E-01 -0.173271E-01 -0.244706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106068E-04 0.182174E-04 -0.141466E-02 + Hartree pot. SCF incomplete : 0.874750E-07 -0.602992E-07 -0.144769E-05 + Pulay + GGA : 0.430951E-01 0.159442E-01 0.215362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.218893E-02 -0.136470E-02 -0.307605E-01 + atom # 383 + Hellmann-Feynman : -0.653470E-05 0.431809E-01 -0.674670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251388E-08 0.205754E-04 -0.278986E-03 + Hartree pot. SCF incomplete : -0.678665E-07 -0.113684E-06 -0.111398E-06 + Pulay + GGA : 0.679517E-05 -0.422322E-01 0.655952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : 0.190086E-06 0.969168E-03 -0.189964E-01 + atom # 384 + Hellmann-Feynman : -0.598413E-01 0.296145E-01 0.427750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154752E-05 0.508468E-06 0.115014E-03 + Hartree pot. SCF incomplete : 0.418812E-07 -0.438874E-07 0.258603E-06 + Pulay + GGA : 0.597817E-01 -0.298741E-01 -0.427742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.580572E-04 -0.259144E-03 0.122790E-03 + atom # 385 + Hellmann-Feynman : -0.513493E-01 0.192683E-01 0.456205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187522E-04 0.150525E-04 0.197678E-03 + Hartree pot. SCF incomplete : -0.732004E-07 0.219229E-07 0.118361E-05 + Pulay + GGA : 0.516306E-01 -0.194491E-01 -0.455846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.262488E-03 -0.165732E-03 0.558014E-03 + atom # 386 + Hellmann-Feynman : -0.256902E-05 -0.155854E-01 -0.383432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.505144E-09 0.164275E-04 -0.112054E-03 + Hartree pot. SCF incomplete : -0.400589E-07 -0.903365E-07 -0.126100E-05 + Pulay + GGA : 0.217893E-05 0.154354E-01 0.384370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.430651E-06 -0.133727E-03 0.824079E-03 + atom # 387 + Hellmann-Feynman : 0.735376E-02 0.700975E-01 0.781710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323423E-04 -0.195205E-04 0.219413E-03 + Hartree pot. SCF incomplete : -0.963320E-06 -0.287210E-06 0.272062E-05 + Pulay + GGA : -0.679286E-02 -0.694308E-01 -0.783795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.527594E-03 0.646862E-03 -0.186283E-02 + atom # 388 + Hellmann-Feynman : -0.271629E-01 0.850921E-02 -0.397154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780188E-05 0.124733E-04 -0.234540E-03 + Hartree pot. SCF incomplete : -0.201958E-06 0.248310E-06 0.866529E-06 + Pulay + GGA : 0.270063E-01 -0.874322E-02 0.398047E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.149004E-03 -0.221295E-03 0.659356E-03 + atom # 389 + Hellmann-Feynman : 0.855429E-06 0.429794E-01 0.101844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704273E-08 0.188749E-04 -0.226227E-03 + Hartree pot. SCF incomplete : 0.170657E-06 0.220979E-06 -0.538983E-06 + Pulay + GGA : -0.202054E-05 -0.427397E-01 -0.101591E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.987409E-06 0.258815E-03 0.260183E-04 + atom # 390 + Hellmann-Feynman : -0.215761E-01 0.109668E+00 -0.142659E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173636E-02 0.115724E-02 0.903214E-02 + Hartree pot. SCF incomplete : 0.620819E-06 0.564781E-06 0.128885E-05 + Pulay + GGA : 0.247178E-01 -0.106209E+00 0.143333E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.140595E-02 0.461713E-02 0.764998E-01 + atom # 391 + Hellmann-Feynman : -0.126736E-02 0.848418E-01 0.258384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431688E-04 0.432305E-04 0.205531E-02 + Hartree pot. SCF incomplete : 0.173548E-05 -0.842226E-06 -0.579219E-06 + Pulay + GGA : 0.179242E-02 -0.848061E-01 -0.269793E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.569958E-03 0.780441E-04 -0.935407E-02 + atom # 392 + Hellmann-Feynman : 0.816825E-04 0.581323E-01 -0.184278E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332064E-06 0.131123E-02 -0.741036E-02 + Hartree pot. SCF incomplete : 0.957958E-06 -0.347996E-06 -0.500508E-06 + Pulay + GGA : -0.593489E-04 -0.577496E-01 0.190393E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.236236E-04 0.169351E-02 0.537419E-01 + atom # 393 + Hellmann-Feynman : -0.295270E-01 -0.126890E+00 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839908E-04 0.262335E-03 0.489639E-02 + Hartree pot. SCF incomplete : 0.107615E-06 -0.150848E-06 0.204331E-05 + Pulay + GGA : 0.276651E-01 0.121644E+00 -0.200388E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.177778E-02 -0.498393E-02 -0.440712E-02 + atom # 394 + Hellmann-Feynman : -0.926632E-01 -0.116157E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188798E-03 0.552320E-03 -0.131213E-02 + Hartree pot. SCF incomplete : -0.137756E-06 0.106855E-06 0.183140E-05 + Pulay + GGA : 0.891690E-01 0.111065E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.330556E-02 -0.453910E-02 -0.622067E-01 + atom # 395 + Hellmann-Feynman : 0.785026E-01 -0.514198E-01 -0.407313E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186051E-04 -0.993138E-06 0.408312E-04 + Hartree pot. SCF incomplete : 0.250638E-06 -0.296843E-07 0.262979E-06 + Pulay + GGA : -0.787901E-01 0.514240E-01 0.408366E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.305833E-03 0.323840E-05 0.146362E-03 + atom # 396 + Hellmann-Feynman : -0.146170E-01 -0.305055E-01 -0.220730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214587E-05 -0.251148E-04 -0.142341E-02 + Hartree pot. SCF incomplete : 0.693669E-07 0.604942E-08 -0.139129E-05 + Pulay + GGA : 0.150700E-01 0.290987E-01 0.190485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.455207E-03 -0.143193E-02 -0.316702E-01 + atom # 397 + Hellmann-Feynman : -0.507195E-01 -0.387281E-01 -0.688524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169905E-05 -0.349600E-04 -0.279246E-03 + Hartree pot. SCF incomplete : -0.146663E-06 0.457073E-07 -0.157515E-06 + Pulay + GGA : 0.491667E-01 0.379570E-01 0.671098E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.155467E-02 -0.806025E-03 -0.177055E-01 + atom # 398 + Hellmann-Feynman : 0.989826E-01 -0.905608E-02 0.504793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203492E-05 0.701703E-05 0.120123E-03 + Hartree pot. SCF incomplete : 0.223931E-06 0.145066E-07 0.188687E-06 + Pulay + GGA : -0.991335E-01 0.893025E-02 -0.505632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.152722E-03 -0.118800E-03 -0.717957E-03 + atom # 399 + Hellmann-Feynman : 0.642208E-02 0.160203E-01 0.438678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190416E-04 0.197696E-05 0.178401E-03 + Hartree pot. SCF incomplete : -0.994322E-07 -0.983059E-07 0.130646E-05 + Pulay + GGA : -0.661646E-02 -0.157738E-01 -0.438543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.175436E-03 0.248377E-03 0.315126E-03 + atom # 400 + Hellmann-Feynman : -0.625091E-01 0.588590E-01 -0.487718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114804E-04 -0.293337E-07 -0.126348E-03 + Hartree pot. SCF incomplete : -0.840955E-07 0.128650E-06 -0.130059E-05 + Pulay + GGA : 0.624574E-01 -0.589076E-01 0.488175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.403069E-04 -0.484528E-04 0.330200E-03 + atom # 401 + Hellmann-Feynman : -0.697868E-01 0.465704E-01 0.805225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710083E-06 0.439575E-04 0.392817E-03 + Hartree pot. SCF incomplete : -0.816832E-06 0.996348E-07 0.258673E-05 + Pulay + GGA : 0.667384E-01 -0.491025E-01 -0.816866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.304846E-02 -0.248806E-02 -0.112456E-01 + atom # 402 + Hellmann-Feynman : -0.476434E-01 -0.451381E-01 -0.476124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451599E-05 -0.386182E-06 -0.227599E-03 + Hartree pot. SCF incomplete : -0.387816E-06 -0.240766E-06 0.112957E-05 + Pulay + GGA : 0.471982E-01 0.449980E-01 0.475459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.441064E-03 -0.140777E-03 -0.891032E-03 + atom # 403 + Hellmann-Feynman : -0.376300E-01 0.122444E-01 0.137756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370595E-06 -0.134235E-04 -0.186633E-03 + Hartree pot. SCF incomplete : 0.410008E-06 0.338210E-06 -0.557871E-06 + Pulay + GGA : 0.370580E-01 -0.132353E-01 -0.141227E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.571258E-03 -0.100393E-02 -0.365855E-02 + atom # 404 + Hellmann-Feynman : 0.207930E+00 0.260254E+00 -0.146495E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527735E-03 0.274836E-02 0.384131E-02 + Hartree pot. SCF incomplete : 0.117082E-05 0.477880E-06 0.991786E-06 + Pulay + GGA : -0.211742E+00 -0.262074E+00 0.147128E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.328339E-02 0.928505E-03 0.671956E-01 + atom # 405 + Hellmann-Feynman : 0.106025E+00 0.125152E+00 0.286423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371080E-04 -0.455415E-04 0.180970E-02 + Hartree pot. SCF incomplete : 0.186611E-05 0.627525E-06 0.816135E-06 + Pulay + GGA : -0.104851E+00 -0.124962E+00 -0.295758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.113904E-02 0.144883E-03 -0.752416E-02 + atom # 406 + Hellmann-Feynman : 0.848879E-01 0.213866E+00 -0.202053E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.770356E-03 0.192343E-02 -0.801209E-02 + Hartree pot. SCF incomplete : -0.144387E-06 -0.174396E-06 -0.142189E-06 + Pulay + GGA : -0.817318E-01 -0.210794E+00 0.208468E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.238554E-02 0.499549E-02 0.561346E-01 + atom # 407 + Hellmann-Feynman : -0.124784E+00 0.381079E-01 0.199456E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285643E-03 -0.867398E-04 0.489655E-02 + Hartree pot. SCF incomplete : -0.909857E-07 0.107398E-06 0.196396E-05 + Pulay + GGA : 0.119313E+00 -0.371029E-01 -0.200386E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.518548E-02 0.918336E-03 -0.440728E-02 + atom # 408 + Hellmann-Feynman : -0.801220E-01 -0.461448E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.534558E-03 0.267644E-03 -0.908759E-03 + Hartree pot. SCF incomplete : 0.156274E-06 0.480428E-07 0.157329E-05 + Pulay + GGA : 0.758738E-01 0.436876E-01 -0.145248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.371353E-02 -0.218952E-02 -0.602605E-01 + atom # 409 + Hellmann-Feynman : -0.526105E-02 0.936656E-01 -0.407260E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105913E-04 -0.147205E-04 0.407697E-04 + Hartree pot. SCF incomplete : -0.142680E-07 0.227261E-06 0.302322E-06 + Pulay + GGA : 0.512472E-02 -0.939226E-01 0.408328E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.146928E-03 -0.271523E-03 0.147867E-03 + atom # 410 + Hellmann-Feynman : -0.942197E-01 -0.543758E-01 -0.223963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552379E-05 -0.330826E-05 -0.143977E-02 + Hartree pot. SCF incomplete : -0.154724E-06 -0.872789E-07 -0.128223E-05 + Pulay + GGA : 0.914119E-01 0.527124E-01 0.193122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.281349E-02 -0.166684E-02 -0.322815E-01 + atom # 411 + Hellmann-Feynman : 0.469939E-02 0.269051E-02 -0.684851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165695E-04 -0.958780E-05 -0.283403E-03 + Hartree pot. SCF incomplete : -0.373081E-07 -0.138164E-06 -0.736534E-07 + Pulay + GGA : -0.536944E-02 -0.310874E-02 0.665666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.686658E-03 -0.427956E-03 -0.194685E-01 + atom # 412 + Hellmann-Feynman : 0.416726E-01 0.902385E-01 0.504811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503238E-05 -0.516266E-05 0.119936E-03 + Hartree pot. SCF incomplete : -0.576852E-07 0.211894E-06 0.240366E-06 + Pulay + GGA : -0.418572E-01 -0.903069E-01 -0.505650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.179667E-03 -0.733575E-04 -0.718640E-03 + atom # 413 + Hellmann-Feynman : 0.150768E-01 0.867618E-02 0.442343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109325E-04 0.666138E-05 0.204427E-03 + Hartree pot. SCF incomplete : 0.369601E-08 -0.416292E-07 0.112076E-05 + Pulay + GGA : -0.156350E-01 -0.899944E-02 -0.441828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.547253E-03 -0.316638E-03 0.720496E-03 + atom # 414 + Hellmann-Feynman : 0.478769E-01 0.276540E-01 -0.514374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114520E-04 0.648496E-05 -0.141144E-03 + Hartree pot. SCF incomplete : 0.491852E-07 -0.519022E-07 -0.123302E-05 + Pulay + GGA : -0.480847E-01 -0.277741E-01 0.514367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.196245E-03 -0.113685E-03 -0.149493E-03 + atom # 415 + Hellmann-Feynman : 0.530699E-02 -0.837689E-01 0.805324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.336907E-04 -0.201778E-04 0.387605E-03 + Hartree pot. SCF incomplete : -0.307000E-06 -0.936092E-06 0.246806E-05 + Pulay + GGA : -0.904638E-02 0.824233E-01 -0.816961E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.370600E-02 -0.136672E-02 -0.112465E-01 + atom # 416 + Hellmann-Feynman : -0.195288E-01 -0.112492E-01 -0.493150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498789E-05 0.256051E-05 -0.258251E-03 + Hartree pot. SCF incomplete : -0.211224E-06 -0.175402E-06 0.135520E-05 + Pulay + GGA : 0.189564E-01 0.109186E-01 0.491687E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.567679E-03 -0.328246E-03 -0.172052E-02 + atom # 417 + Hellmann-Feynman : 0.755782E-01 0.436569E-01 0.381409E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116559E-04 0.704635E-05 -0.186061E-03 + Hartree pot. SCF incomplete : 0.501251E-06 0.224964E-06 -0.772241E-06 + Pulay + GGA : -0.771162E-01 -0.445360E-01 -0.440115E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.152590E-02 -0.871850E-03 -0.605747E-02 + atom # 418 + Hellmann-Feynman : 0.329542E+00 0.497394E-01 -0.146497E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.260385E-02 -0.838672E-03 0.383285E-02 + Hartree pot. SCF incomplete : 0.996832E-06 0.751187E-06 0.994425E-06 + Pulay + GGA : -0.332981E+00 -0.520701E-01 0.147131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.833626E-03 -0.316856E-02 0.671956E-01 + atom # 419 + Hellmann-Feynman : 0.559587E-01 0.321828E-01 0.414107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233301E-03 0.135835E-03 0.227490E-02 + Hartree pot. SCF incomplete : 0.127808E-05 0.537720E-06 0.492160E-06 + Pulay + GGA : -0.590674E-01 -0.339574E-01 -0.430752E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.287419E-02 -0.163816E-02 -0.143695E-01 + atom # 420 + Hellmann-Feynman : 0.744688E+00 0.429818E+00 -0.128419E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151033E-02 -0.853770E-03 -0.399048E-02 + Hartree pot. SCF incomplete : 0.570267E-06 -0.438145E-07 0.823243E-06 + Pulay + GGA : -0.735010E+00 -0.424306E+00 0.134153E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.816898E-02 0.465782E-02 0.533578E-01 + atom # 421 + Hellmann-Feynman : -0.132491E+00 0.766221E-01 0.194088E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273383E-03 -0.176643E-03 0.486721E-02 + Hartree pot. SCF incomplete : -0.248327E-06 0.981418E-07 0.170345E-05 + Pulay + GGA : 0.126542E+00 -0.731914E-01 -0.195225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.567611E-02 0.325408E-02 -0.650553E-02 + atom # 422 + Hellmann-Feynman : -0.647143E-01 0.374558E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444868E-03 -0.297652E-03 0.328397E-03 + Hartree pot. SCF incomplete : 0.370053E-07 -0.169325E-06 0.205777E-05 + Pulay + GGA : 0.617235E-01 -0.357298E-01 -0.146781E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.254586E-02 0.142822E-02 -0.565751E-01 + atom # 423 + Hellmann-Feynman : 0.341342E-01 -0.197100E-01 -0.190196E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234617E-04 0.139786E-04 0.371065E-04 + Hartree pot. SCF incomplete : 0.138767E-06 -0.699372E-08 0.436717E-06 + Pulay + GGA : -0.343857E-01 0.198514E-01 0.188016E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.274811E-03 0.155404E-03 -0.180395E-03 + atom # 424 + Hellmann-Feynman : -0.701647E-01 0.155113E-02 -0.183780E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220192E-04 -0.136564E-05 -0.144070E-02 + Hartree pot. SCF incomplete : -0.108174E-06 -0.168867E-07 -0.133180E-05 + Pulay + GGA : 0.665810E-01 -0.224542E-02 0.153326E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.360587E-02 -0.695670E-03 -0.318957E-01 + atom # 425 + Hellmann-Feynman : -0.828231E-01 0.477509E-01 -0.748182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.610438E-05 -0.350112E-05 -0.291174E-03 + Hartree pot. SCF incomplete : -0.685005E-07 0.658862E-07 -0.221513E-07 + Pulay + GGA : 0.797853E-01 -0.460301E-01 0.725652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.303176E-02 0.171736E-02 -0.228212E-01 + atom # 426 + Hellmann-Feynman : 0.107022E+00 -0.618222E-01 0.517810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.382539E-05 0.214305E-05 0.129542E-03 + Hartree pot. SCF incomplete : 0.377931E-06 -0.237099E-06 0.497447E-06 + Pulay + GGA : -0.107535E+00 0.621163E-01 -0.519096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.515697E-03 0.295979E-03 -0.115587E-02 + atom # 427 + Hellmann-Feynman : -0.159197E-01 0.133783E-01 0.471449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822783E-05 -0.490647E-05 0.203910E-03 + Hartree pot. SCF incomplete : -0.447990E-07 0.584785E-07 0.155221E-05 + Pulay + GGA : 0.154422E-01 -0.131573E-01 -0.471453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.469348E-03 0.216177E-03 0.201404E-03 + atom # 428 + Hellmann-Feynman : -0.382926E-01 0.220622E-01 -0.541028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348905E-05 0.192694E-05 -0.154477E-03 + Hartree pot. SCF incomplete : 0.615761E-07 -0.253235E-07 -0.170272E-05 + Pulay + GGA : 0.383408E-01 -0.220924E-01 0.541078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.447797E-04 -0.283068E-04 -0.106315E-03 + atom # 429 + Hellmann-Feynman : -0.354646E-01 0.203303E-01 0.834746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369529E-04 -0.232416E-04 0.326285E-03 + Hartree pot. SCF incomplete : 0.236568E-06 -0.473287E-07 0.208598E-05 + Pulay + GGA : 0.330798E-01 -0.189272E-01 -0.846896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.234752E-02 0.137977E-02 -0.118219E-01 + atom # 430 + Hellmann-Feynman : 0.646573E-01 -0.228503E-01 -0.509184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215191E-04 -0.268841E-04 -0.257418E-03 + Hartree pot. SCF incomplete : 0.725275E-07 -0.510749E-07 0.638361E-06 + Pulay + GGA : -0.652500E-01 0.230707E-01 0.507644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.571120E-03 0.193486E-03 -0.179680E-02 + atom # 431 + Hellmann-Feynman : -0.394752E-01 0.227750E-01 0.937948E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246931E-04 -0.151455E-04 -0.167489E-03 + Hartree pot. SCF incomplete : -0.181423E-06 0.173502E-06 0.430181E-07 + Pulay + GGA : 0.387325E-01 -0.223267E-01 -0.998163E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.718189E-03 0.433348E-03 -0.618895E-02 + atom # 432 + Hellmann-Feynman : 0.102501E+01 -0.591913E+00 -0.138180E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397629E-02 -0.225769E-02 0.462280E-02 + Hartree pot. SCF incomplete : -0.885525E-06 0.362546E-06 -0.896118E-06 + Pulay + GGA : -0.103421E+01 0.597193E+00 0.138830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.522680E-02 0.302284E-02 0.696529E-01 + atom # 433 + Hellmann-Feynman : -0.312075E+00 -0.819784E-01 0.263096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180328E-04 -0.302859E-03 0.217547E-02 + Hartree pot. SCF incomplete : 0.209672E-05 0.104750E-05 -0.908978E-06 + Pulay + GGA : 0.307107E+00 0.817118E-01 -0.287753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.494729E-02 -0.568493E-03 -0.224833E-01 + atom # 434 + Hellmann-Feynman : -0.685518E-01 0.389754E-01 -0.258660E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381623E-03 -0.209068E-03 -0.146287E-01 + Hartree pot. SCF incomplete : -0.357237E-06 -0.267050E-07 0.177053E-06 + Pulay + GGA : 0.693150E-01 -0.393826E-01 0.262294E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : 0.114452E-02 -0.616303E-03 0.217122E-01 + atom # 435 + Hellmann-Feynman : -0.129028E-01 0.731895E-01 0.191877E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319089E-03 -0.127033E-03 0.522828E-02 + Hartree pot. SCF incomplete : -0.961910E-07 0.194094E-06 0.129529E-05 + Pulay + GGA : 0.111380E-01 -0.705917E-01 -0.192887E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.144581E-02 0.247103E-02 -0.487073E-02 + atom # 436 + Hellmann-Feynman : -0.543833E-01 0.138486E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419519E-03 -0.500740E-03 -0.131210E-02 + Hartree pot. SCF incomplete : 0.247715E-06 0.801428E-07 0.177181E-05 + Pulay + GGA : 0.517238E-01 -0.132914E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.223973E-02 0.507201E-02 -0.622051E-01 + atom # 437 + Hellmann-Feynman : 0.899093E-01 0.460697E-01 -0.151186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218223E-05 0.346488E-05 0.317481E-04 + Hartree pot. SCF incomplete : 0.605857E-07 0.932969E-07 -0.482476E-07 + Pulay + GGA : -0.903976E-01 -0.462281E-01 0.151698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.486003E-03 -0.154900E-03 0.543444E-03 + atom # 438 + Hellmann-Feynman : -0.525579E-02 0.299480E-02 -0.149885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203025E-04 0.115900E-04 -0.142840E-02 + Hartree pot. SCF incomplete : -0.118572E-06 0.855877E-07 -0.115207E-05 + Pulay + GGA : 0.485780E-02 -0.280938E-02 0.123981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.418402E-03 0.197093E-03 -0.273332E-01 + atom # 439 + Hellmann-Feynman : -0.816210E-02 0.632392E-01 -0.688528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295952E-04 0.189915E-04 -0.279508E-03 + Hartree pot. SCF incomplete : 0.396464E-07 0.118204E-06 -0.209383E-06 + Pulay + GGA : 0.829913E-02 -0.615567E-01 0.671102E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : 0.107477E-03 0.170154E-02 -0.177059E-01 + atom # 440 + Hellmann-Feynman : 0.555453E-01 0.369736E-01 0.427756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.917619E-06 -0.145010E-05 0.114246E-03 + Hartree pot. SCF incomplete : 0.978665E-07 -0.271631E-07 0.515095E-06 + Pulay + GGA : -0.557420E-01 -0.367918E-01 -0.427747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.197512E-03 0.180373E-03 0.123981E-03 + atom # 441 + Hellmann-Feynman : 0.441093E-01 -0.254999E-01 0.487591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136384E-04 -0.768573E-05 0.200422E-03 + Hartree pot. SCF incomplete : -0.297440E-08 -0.349644E-07 0.131123E-05 + Pulay + GGA : -0.443892E-01 0.256585E-01 -0.487100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.266277E-03 0.150940E-03 0.693015E-03 + atom # 442 + Hellmann-Feynman : 0.822214E-01 0.246398E-01 -0.487704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603771E-05 -0.104431E-04 -0.126947E-03 + Hartree pot. SCF incomplete : 0.106633E-07 0.339487E-07 -0.141109E-05 + Pulay + GGA : -0.822394E-01 -0.245693E-01 0.488159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.239632E-04 0.601428E-04 0.327484E-03 + atom # 443 + Hellmann-Feynman : 0.570121E-01 -0.413717E-01 0.781655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427648E-05 0.390651E-04 0.218658E-03 + Hartree pot. SCF incomplete : 0.421602E-06 -0.499698E-06 0.173861E-05 + Pulay + GGA : -0.567404E-01 0.405976E-01 -0.783744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.267861E-03 -0.735546E-03 -0.186897E-02 + atom # 444 + Hellmann-Feynman : -0.180591E-01 0.103863E-01 -0.491362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190241E-04 0.983529E-05 -0.224120E-03 + Hartree pot. SCF incomplete : -0.219439E-06 0.899720E-08 0.388030E-06 + Pulay + GGA : 0.178186E-01 -0.102455E-01 0.490660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.259773E-03 0.150685E-03 -0.926078E-03 + atom # 445 + Hellmann-Feynman : 0.293806E-01 0.264246E-01 0.137802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145254E-04 0.688801E-05 -0.189960E-03 + Hartree pot. SCF incomplete : -0.273973E-06 -0.138654E-07 -0.498298E-06 + Pulay + GGA : -0.299568E-01 -0.254205E-01 -0.141267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.591056E-03 0.101097E-02 -0.365562E-02 + atom # 446 + Hellmann-Feynman : 0.105460E+00 -0.359973E-01 -0.142662E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179746E-02 0.987959E-03 0.901734E-02 + Hartree pot. SCF incomplete : -0.323370E-06 0.685608E-07 -0.983038E-07 + Pulay + GGA : -0.104014E+00 0.315012E-01 0.143337E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.324320E-02 -0.350812E-02 0.765254E-01 + atom # 447 + Hellmann-Feynman : 0.112092E+00 -0.646897E-01 0.250759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314077E-03 0.178998E-03 0.170118E-02 + Hartree pot. SCF incomplete : 0.227680E-06 -0.226556E-06 -0.535779E-06 + Pulay + GGA : -0.109498E+00 0.632324E-01 -0.258456E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.227943E-02 -0.127855E-02 -0.599652E-02 + atom # 448 + Hellmann-Feynman : 0.142999E+00 -0.180378E+00 -0.202053E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199886E-02 -0.318335E-03 -0.796182E-02 + Hartree pot. SCF incomplete : -0.639684E-06 -0.959441E-06 -0.870222E-07 + Pulay + GGA : -0.141821E+00 0.176296E+00 0.208461E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.317601E-02 -0.440073E-02 0.561158E-01 + atom # 449 + Hellmann-Feynman : 0.520281E-01 0.302024E-01 0.200339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.713597E-04 0.223969E-04 0.532586E-02 + Hartree pot. SCF incomplete : 0.500261E-07 0.229180E-07 0.156734E-05 + Pulay + GGA : -0.498190E-01 -0.289304E-01 -0.200885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.228049E-02 0.129449E-02 -0.139920E-03 + atom # 450 + Hellmann-Feynman : -0.853741E-01 0.133065E+00 0.142184E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182969E-03 -0.321645E-03 -0.265189E-02 + Hartree pot. SCF incomplete : 0.252502E-07 -0.106489E-07 0.134515E-05 + Pulay + GGA : 0.821123E-01 -0.128893E+00 -0.142894E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.307880E-02 0.385061E-02 -0.736207E-01 + atom # 451 + Hellmann-Feynman : 0.716990E-01 0.414088E-01 -0.126947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103829E-04 0.664669E-05 0.442817E-04 + Hartree pot. SCF incomplete : 0.485619E-07 0.348938E-07 0.199060E-07 + Pulay + GGA : -0.716770E-01 -0.413970E-01 0.127405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.324567E-04 0.184448E-04 0.502325E-03 + atom # 452 + Hellmann-Feynman : 0.758711E-02 0.479065E-01 -0.244672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210968E-04 -0.341163E-07 -0.141470E-02 + Hartree pot. SCF incomplete : -0.131926E-06 0.537313E-07 -0.116092E-05 + Pulay + GGA : -0.766091E-02 -0.453937E-01 0.215329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.528292E-04 0.251284E-02 -0.307590E-01 + atom # 453 + Hellmann-Feynman : 0.326467E-01 0.146872E-02 -0.679880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327801E-05 0.174033E-05 -0.264979E-03 + Hartree pot. SCF incomplete : 0.816024E-08 0.379157E-09 -0.258505E-06 + Pulay + GGA : -0.311689E-01 -0.113931E-02 0.663544E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.147451E-02 0.331151E-03 -0.166015E-01 + atom # 454 + Hellmann-Feynman : 0.513660E-01 0.296706E-01 0.414345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164663E-04 0.957468E-05 0.727698E-04 + Hartree pot. SCF incomplete : -0.238176E-07 -0.150744E-07 0.408226E-06 + Pulay + GGA : -0.512578E-01 -0.296055E-01 -0.414061E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.124630E-03 0.746062E-04 0.357284E-03 + atom # 455 + Hellmann-Feynman : 0.423572E-01 0.348287E-01 0.456188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221090E-04 0.928735E-05 0.197729E-03 + Hartree pot. SCF incomplete : 0.126364E-07 0.904309E-07 0.112824E-05 + Pulay + GGA : -0.426543E-01 -0.349824E-01 -0.455829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.275032E-03 -0.144366E-03 0.557844E-03 + atom # 456 + Hellmann-Feynman : 0.683360E-01 -0.408126E-01 -0.409258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418405E-05 -0.307620E-05 -0.120046E-03 + Hartree pot. SCF incomplete : -0.367431E-07 -0.153576E-06 -0.131881E-05 + Pulay + GGA : -0.683223E-01 0.409360E-01 0.409664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.178283E-04 0.120224E-03 0.284795E-03 + atom # 457 + Hellmann-Feynman : 0.605965E-02 0.350174E-02 0.600778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250301E-04 0.147628E-04 0.363421E-03 + Hartree pot. SCF incomplete : -0.769429E-06 -0.315030E-06 0.147686E-05 + Pulay + GGA : -0.681953E-02 -0.390967E-02 -0.604409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.735616E-03 -0.393482E-03 -0.326656E-02 + atom # 458 + Hellmann-Feynman : 0.209049E-01 0.192794E-01 -0.397174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707208E-05 -0.141387E-04 -0.234607E-03 + Hartree pot. SCF incomplete : 0.327463E-07 0.828404E-07 0.450156E-06 + Pulay + GGA : -0.210379E-01 -0.190176E-01 0.398066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.125891E-03 0.247679E-03 0.657472E-03 + atom # 459 + Hellmann-Feynman : 0.447213E-01 -0.163949E-01 0.191988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196539E-04 0.146515E-04 -0.184277E-03 + Hartree pot. SCF incomplete : -0.800880E-06 -0.487500E-06 -0.178327E-05 + Pulay + GGA : -0.450072E-01 0.160772E-01 -0.191419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.267083E-03 -0.303531E-03 0.383884E-03 + atom # 460 + Hellmann-Feynman : 0.117982E+00 0.679964E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249724E-03 0.182272E-03 0.605404E-02 + Hartree pot. SCF incomplete : 0.447765E-06 0.240568E-06 -0.203707E-06 + Pulay + GGA : -0.118313E+00 -0.681672E-01 0.143406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.808768E-04 0.117408E-04 0.758573E-01 + atom # 461 + Hellmann-Feynman : 0.741459E-01 -0.413748E-01 0.258354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165935E-04 -0.591062E-04 0.205654E-02 + Hartree pot. SCF incomplete : 0.318036E-07 0.810873E-06 -0.306569E-06 + Pulay + GGA : -0.744268E-01 0.409440E-01 -0.269763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : -0.264269E-03 -0.489069E-03 -0.935276E-02 + atom # 462 + Hellmann-Feynman : 0.466638E-02 0.193984E-01 -0.192665E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705506E-03 0.304743E-03 -0.657906E-02 + Hartree pot. SCF incomplete : 0.101870E-05 0.654680E-06 -0.129687E-05 + Pulay + GGA : -0.534898E-02 -0.221458E-01 0.198763E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.239223E-04 -0.244198E-02 0.544050E-01 + atom # 463 + Hellmann-Feynman : 0.568386E-01 -0.475374E-01 0.191878E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.657368E-04 0.311410E-03 0.522824E-02 + Hartree pot. SCF incomplete : 0.135289E-06 -0.131319E-06 0.142295E-05 + Pulay + GGA : -0.554675E-01 0.447049E-01 -0.192888E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.143693E-02 -0.252124E-02 -0.487110E-02 + atom # 464 + Hellmann-Feynman : 0.724655E-01 -0.140295E+00 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151739E-03 0.257773E-03 -0.265170E-02 + Hartree pot. SCF incomplete : 0.294539E-07 0.904947E-07 0.124582E-05 + Pulay + GGA : -0.704829E-01 0.135381E+00 -0.142895E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.183094E-02 -0.465616E-02 -0.736156E-01 + atom # 465 + Hellmann-Feynman : 0.848834E-01 0.548287E-01 -0.151137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352007E-05 0.942992E-06 0.318129E-04 + Hartree pot. SCF incomplete : 0.161469E-06 0.794047E-07 -0.952117E-07 + Pulay + GGA : -0.852627E-01 -0.551784E-01 0.151649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.375558E-03 -0.348761E-03 0.543423E-03 + atom # 466 + Hellmann-Feynman : 0.452678E-01 -0.173359E-01 -0.244717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106024E-04 0.182206E-04 -0.141466E-02 + Hartree pot. SCF incomplete : -0.103693E-07 -0.119780E-06 -0.127384E-05 + Pulay + GGA : -0.430925E-01 0.159532E-01 0.215372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.218591E-02 -0.136454E-02 -0.307602E-01 + atom # 467 + Hellmann-Feynman : 0.176111E-01 0.275080E-01 -0.679915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.990301E-07 -0.354271E-05 -0.265003E-03 + Hartree pot. SCF incomplete : -0.338116E-07 -0.302048E-07 -0.260615E-06 + Pulay + GGA : -0.165590E-01 -0.264390E-01 0.663578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.105201E-02 0.106541E-02 -0.166020E-01 + atom # 468 + Hellmann-Feynman : 0.598303E-01 0.296006E-01 0.427747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155442E-05 0.500351E-06 0.115017E-03 + Hartree pot. SCF incomplete : 0.279472E-07 0.114974E-06 0.605935E-06 + Pulay + GGA : -0.597703E-01 -0.298599E-01 -0.427740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.584304E-04 -0.258699E-03 0.121782E-03 + atom # 469 + Hellmann-Feynman : 0.513481E-01 0.192652E-01 0.456190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187553E-04 0.150535E-04 0.197677E-03 + Hartree pot. SCF incomplete : 0.233698E-07 -0.601635E-07 0.104834E-05 + Pulay + GGA : -0.516285E-01 -0.194455E-01 -0.455832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.261572E-03 -0.165342E-03 0.556975E-03 + atom # 470 + Hellmann-Feynman : -0.124898E-02 0.796157E-01 -0.409281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361245E-06 0.489016E-05 -0.119517E-03 + Hartree pot. SCF incomplete : -0.169303E-06 0.786812E-07 -0.133243E-05 + Pulay + GGA : 0.136121E-02 -0.796642E-01 0.409682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.111704E-03 -0.435949E-04 0.280817E-03 + atom # 471 + Hellmann-Feynman : -0.735821E-02 0.701140E-01 0.781703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.323363E-04 -0.195107E-04 0.219385E-03 + Hartree pot. SCF incomplete : -0.468661E-06 0.315339E-06 0.160183E-05 + Pulay + GGA : 0.679383E-02 -0.694481E-01 -0.783786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.532512E-03 0.646723E-03 -0.186270E-02 + atom # 472 + Hellmann-Feynman : 0.271526E-01 0.850832E-02 -0.397145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779683E-05 0.124847E-04 -0.234547E-03 + Hartree pot. SCF incomplete : 0.316999E-07 0.121883E-07 0.325520E-06 + Pulay + GGA : -0.269960E-01 -0.874186E-02 0.398041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.148755E-03 -0.221038E-03 0.661179E-03 + atom # 473 + Hellmann-Feynman : 0.808454E-02 0.469889E-01 0.191975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232164E-04 0.905600E-05 -0.184353E-03 + Hartree pot. SCF incomplete : -0.441542E-06 -0.164103E-06 -0.778625E-06 + Pulay + GGA : -0.851772E-02 -0.470487E-01 -0.191406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.410410E-03 -0.509036E-04 0.384284E-03 + atom # 474 + Hellmann-Feynman : 0.214156E-01 0.109511E+00 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173641E-02 0.115537E-02 0.903157E-02 + Hartree pot. SCF incomplete : 0.227077E-08 -0.463220E-06 -0.186322E-07 + Pulay + GGA : -0.246115E-01 -0.106009E+00 0.143335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.145950E-02 0.465672E-02 0.765280E-01 + atom # 475 + Hellmann-Feynman : 0.122339E-02 0.848479E-01 0.258383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434149E-04 0.432412E-04 0.205524E-02 + Hartree pot. SCF incomplete : -0.693252E-06 -0.415319E-06 -0.295249E-06 + Pulay + GGA : -0.176255E-02 -0.848125E-01 -0.269794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.583264E-03 0.782662E-04 -0.935549E-02 + atom # 476 + Hellmann-Feynman : 0.192326E-01 -0.586777E-02 -0.192667E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.602494E-03 0.475941E-03 -0.657246E-02 + Hartree pot. SCF incomplete : -0.669059E-06 -0.488382E-07 -0.197686E-06 + Pulay + GGA : -0.219415E-01 0.662873E-02 0.198764E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.210710E-02 0.123685E-02 0.543913E-01 + atom # 477 + Hellmann-Feynman : 0.623258E-05 -0.152817E+00 0.194093E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.479945E-08 0.296572E-03 0.486710E-02 + Hartree pot. SCF incomplete : 0.429945E-07 -0.243746E-06 0.173463E-05 + Pulay + GGA : -0.599417E-05 0.145944E+00 -0.195230E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.286203E-06 -0.657623E-02 -0.650298E-02 + atom # 478 + Hellmann-Feynman : 0.926448E-01 -0.116156E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188827E-03 0.552337E-03 -0.131218E-02 + Hartree pot. SCF incomplete : 0.111231E-06 0.161646E-06 0.185851E-05 + Pulay + GGA : -0.891505E-01 0.111064E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.330549E-02 -0.453925E-02 -0.622057E-01 + atom # 479 + Hellmann-Feynman : 0.796540E-05 0.394662E-01 -0.190661E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370120E-08 -0.265550E-04 0.370190E-04 + Hartree pot. SCF incomplete : 0.131041E-06 0.128328E-06 0.472889E-06 + Pulay + GGA : -0.777216E-05 -0.397596E-01 0.188490E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.327977E-06 -0.319796E-03 -0.179616E-03 + atom # 480 + Hellmann-Feynman : -0.112528E-05 -0.604932E-02 -0.149923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296809E-08 -0.235974E-04 -0.142843E-02 + Hartree pot. SCF incomplete : 0.146992E-07 -0.101117E-06 -0.121445E-05 + Pulay + GGA : 0.158394E-05 0.554779E-02 0.124018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.476332E-06 -0.525228E-03 -0.273349E-01 + atom # 481 + Hellmann-Feynman : 0.507135E-01 -0.387179E-01 -0.688513E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169501E-05 -0.349631E-04 -0.279250E-03 + Hartree pot. SCF incomplete : 0.735523E-07 0.108124E-09 -0.137135E-06 + Pulay + GGA : -0.491601E-01 0.379471E-01 0.671088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.155520E-02 -0.805852E-03 -0.177048E-01 + atom # 482 + Hellmann-Feynman : -0.329693E-05 0.123613E+00 0.517823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115550E-08 -0.389180E-05 0.130413E-03 + Hartree pot. SCF incomplete : 0.610055E-07 0.426360E-06 0.503504E-06 + Pulay + GGA : 0.316325E-05 -0.124202E+00 -0.519109E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.715168E-07 -0.592713E-03 -0.115522E-02 + atom # 483 + Hellmann-Feynman : -0.436067E-05 0.509230E-01 0.487567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385242E-08 0.162403E-04 0.200333E-03 + Hartree pot. SCF incomplete : -0.626485E-08 0.956149E-08 0.125839E-05 + Pulay + GGA : 0.460351E-05 -0.512471E-01 -0.487077E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.240433E-06 -0.307797E-03 0.691691E-03 + atom # 484 + Hellmann-Feynman : 0.625003E-01 0.588651E-01 -0.487706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114810E-04 -0.287670E-07 -0.126355E-03 + Hartree pot. SCF incomplete : 0.562064E-07 0.759789E-08 -0.136732E-05 + Pulay + GGA : -0.624486E-01 -0.589142E-01 0.488164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.403003E-04 -0.491133E-04 0.330575E-03 + atom # 485 + Hellmann-Feynman : -0.312133E-06 -0.407441E-01 0.834612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233680E-07 0.523732E-04 0.332474E-03 + Hartree pot. SCF incomplete : -0.238850E-06 0.145211E-06 0.173892E-05 + Pulay + GGA : -0.249952E-05 0.380067E-01 -0.846750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.302713E-05 -0.268488E-02 -0.118036E-01 + atom # 486 + Hellmann-Feynman : -0.670297E-05 -0.208300E-01 -0.491398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121392E-07 -0.207883E-04 -0.223465E-03 + Hartree pot. SCF incomplete : -0.310388E-07 -0.132267E-06 0.484617E-06 + Pulay + GGA : 0.568551E-05 0.205557E-01 0.490697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.103636E-05 -0.295249E-03 -0.923946E-03 + atom # 487 + Hellmann-Feynman : 0.376151E-01 0.122542E-01 0.137749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359411E-06 -0.134241E-04 -0.186621E-03 + Hartree pot. SCF incomplete : -0.855813E-07 -0.359104E-06 -0.278721E-06 + Pulay + GGA : -0.370449E-01 -0.132438E-01 -0.141221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.569791E-03 -0.100345E-02 -0.365878E-02 + atom # 488 + Hellmann-Feynman : -0.440065E-03 0.118463E+01 -0.138172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424361E-05 0.472872E-02 0.466494E-02 + Hartree pot. SCF incomplete : -0.484106E-07 -0.567079E-06 -0.422688E-06 + Pulay + GGA : 0.542106E-03 -0.119530E+01 0.138822E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.977492E-04 -0.594011E-02 0.696685E-01 + atom # 489 + Hellmann-Feynman : 0.456972E-05 0.129464E+00 0.250835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246871E-07 -0.355030E-03 0.170613E-02 + Hartree pot. SCF incomplete : 0.103149E-05 0.117819E-06 -0.470196E-06 + Pulay + GGA : -0.129562E-04 -0.126393E+00 -0.258497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.737964E-05 0.271612E-02 -0.595586E-02 + atom # 490 + Hellmann-Feynman : -0.846764E-01 0.213864E+00 -0.202049E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770527E-03 0.192321E-02 -0.801223E-02 + Hartree pot. SCF incomplete : -0.303365E-06 -0.291527E-07 -0.271986E-06 + Pulay + GGA : 0.815745E-01 -0.210790E+00 0.208464E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.233165E-02 0.499716E-02 0.561364E-01 + atom # 491 + Hellmann-Feynman : -0.115951E+00 -0.667624E-01 0.197802E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375185E-04 0.268155E-05 0.463357E-02 + Hartree pot. SCF incomplete : -0.562246E-07 -0.495402E-07 0.240369E-05 + Pulay + GGA : 0.113133E+00 0.651316E-01 -0.198817E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.278026E-02 -0.162823E-02 -0.550608E-02 + atom # 492 + Hellmann-Feynman : -0.102643E-04 -0.746153E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551101E-08 0.472713E-03 0.328375E-03 + Hartree pot. SCF incomplete : -0.167517E-07 0.661571E-07 0.209634E-05 + Pulay + GGA : 0.100765E-04 0.711578E-01 -0.146781E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.199081E-06 -0.298472E-02 -0.565801E-01 + atom # 493 + Hellmann-Feynman : -0.138061E+00 -0.797375E-01 0.797384E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288186E-04 -0.161083E-04 -0.823587E-05 + Hartree pot. SCF incomplete : -0.197267E-07 -0.243007E-07 0.571460E-06 + Pulay + GGA : 0.137808E+00 0.795868E-01 -0.755670E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.281826E-03 -0.166825E-03 0.409476E-03 + atom # 494 + Hellmann-Feynman : -0.337526E-01 -0.615143E-01 -0.183699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120688E-04 -0.186314E-04 -0.144060E-02 + Hartree pot. SCF incomplete : -0.112367E-09 -0.111203E-06 -0.132272E-05 + Pulay + GGA : 0.313954E-01 0.586944E-01 0.153248E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.236930E-02 -0.283858E-02 -0.318929E-01 + atom # 495 + Hellmann-Feynman : 0.391682E-05 -0.956153E-01 -0.748199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261700E-08 0.700101E-05 -0.291049E-03 + Hartree pot. SCF incomplete : 0.473372E-07 -0.894946E-07 -0.219923E-07 + Pulay + GGA : -0.379864E-05 0.920785E-01 0.725668E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : 0.162893E-06 -0.352990E-02 -0.228227E-01 + atom # 496 + Hellmann-Feynman : -0.231273E-01 -0.133922E-01 0.541892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121936E-04 -0.678022E-05 0.117125E-03 + Hartree pot. SCF incomplete : -0.621363E-07 0.559628E-08 0.422170E-06 + Pulay + GGA : 0.232044E-01 0.134347E-01 -0.543056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.648205E-04 0.356730E-04 -0.104731E-02 + atom # 497 + Hellmann-Feynman : 0.360235E-02 -0.204770E-01 0.471449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345112E-06 0.104425E-04 0.204240E-03 + Hartree pot. SCF incomplete : -0.143839E-07 -0.905089E-07 0.141201E-05 + Pulay + GGA : -0.364864E-02 0.199510E-01 -0.471452E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.466503E-04 -0.515612E-03 0.202759E-03 + atom # 498 + Hellmann-Feynman : 0.382140E-05 -0.441399E-01 -0.541038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592631E-08 -0.368333E-05 -0.154668E-03 + Hartree pot. SCF incomplete : 0.326529E-07 0.383436E-07 -0.162375E-05 + Pulay + GGA : -0.494072E-05 0.441946E-01 0.541086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.108074E-05 0.509780E-04 -0.107962E-03 + atom # 499 + Hellmann-Feynman : -0.174913E+00 -0.100990E+00 0.670083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148122E-04 -0.488840E-05 0.388724E-03 + Hartree pot. SCF incomplete : -0.535062E-06 -0.354996E-06 0.141844E-05 + Pulay + GGA : 0.172475E+00 0.995978E-01 -0.686466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.245362E-02 -0.139790E-02 -0.159927E-01 + atom # 500 + Hellmann-Feynman : 0.125155E-01 0.674417E-01 -0.509185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117960E-04 0.321725E-04 -0.256528E-03 + Hartree pot. SCF incomplete : -0.122157E-07 -0.731461E-08 0.606427E-06 + Pulay + GGA : -0.126266E-01 -0.680639E-01 0.507644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.122942E-03 -0.590040E-03 -0.179673E-02 + atom # 501 + Hellmann-Feynman : -0.716408E-06 -0.454673E-01 0.937479E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.469591E-08 0.306081E-04 -0.165515E-03 + Hartree pot. SCF incomplete : -0.307037E-09 -0.172850E-06 -0.174614E-06 + Pulay + GGA : 0.528210E-06 0.446161E-01 -0.997727E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.183809E-06 -0.820725E-03 -0.619057E-02 + atom # 502 + Hellmann-Feynman : 0.414645E+01 0.239297E+01 -0.542895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169545E-01 -0.976119E-02 0.193734E-01 + Hartree pot. SCF incomplete : -0.449128E-06 -0.443422E-06 -0.752759E-06 + Pulay + GGA : -0.416574E+01 -0.240393E+01 0.538788E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.362521E-01 -0.207194E-01 -0.216993E-01 + atom # 503 + Hellmann-Feynman : -0.226935E+00 -0.229149E+00 0.262734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250704E-03 0.179496E-03 0.218511E-02 + Hartree pot. SCF incomplete : 0.971062E-06 0.867631E-06 -0.900176E-06 + Pulay + GGA : 0.224253E+00 0.225010E+00 -0.287328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.293227E-02 -0.395944E-02 -0.224096E-01 + atom # 504 + Hellmann-Feynman : 0.684087E-04 -0.785604E-01 -0.258747E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318388E-07 0.529069E-03 -0.146686E-01 + Hartree pot. SCF incomplete : -0.342110E-06 -0.373474E-06 0.786408E-06 + Pulay + GGA : -0.413564E-04 0.792083E-01 0.262374E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.267420E-04 0.117663E-02 0.216059E-01 + atom # 505 + Hellmann-Feynman : 0.202533E-03 0.632870E-04 -0.523674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.811100E-07 0.124329E-03 0.146954E-01 + Hartree pot. SCF incomplete : 0.299420E-06 -0.270330E-06 0.145403E-04 + Pulay + GGA : -0.179977E-03 -0.126305E-03 0.556422E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.227743E-04 0.610409E-04 0.342191E+00 + atom # 506 + Hellmann-Feynman : -0.149752E-04 -0.811967E-04 0.100133E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107790E-05 0.121680E-04 -0.542274E+00 + Hartree pot. SCF incomplete : 0.496832E-07 -0.934805E-08 0.993823E-06 + Pulay + GGA : 0.144268E-04 0.718307E-04 -0.938900E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.579283E-06 0.279272E-05 0.820585E-01 + atom # 507 + Hellmann-Feynman : -0.906937E-05 0.302485E-03 0.173884E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102285E-05 -0.176292E-04 -0.555043E-01 + Hartree pot. SCF incomplete : 0.913497E-07 -0.843721E-07 0.203432E-05 + Pulay + GGA : 0.418629E-05 -0.180490E-03 -0.130863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : -0.376889E-05 0.104281E-03 0.374703E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2518E-06 + | Change of sum of eigenvalues : 0.3326E-03 eV + | Change of total energy : -0.1901E-06 eV + | Change of forces : 0.9669E-07 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.815424 -8947.52294 + 2 2.00000 -328.805063 -8947.24100 + 3 2.00000 -328.805063 -8947.24100 + 4 2.00000 -328.805063 -8947.24100 + 5 2.00000 -328.805027 -8947.24002 + 6 2.00000 -328.805027 -8947.24001 + 7 2.00000 -328.805027 -8947.24001 + 8 2.00000 -328.805010 -8947.23954 + 9 2.00000 -328.805009 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25.11048 + 10066 0.00000 0.922793 25.11049 + 10067 0.00000 0.923650 25.13380 + 10068 0.00000 0.924939 25.16887 + 10069 0.00000 0.924951 25.16919 + 10070 0.00000 0.927365 25.23488 + 10071 0.00000 0.927371 25.23504 + 10072 0.00000 0.928464 25.26480 + 10073 0.00000 0.928659 25.27011 + 10074 0.00000 0.928695 25.27108 + 10075 0.00000 0.928696 25.27111 + 10076 0.00000 0.929216 25.28526 + 10077 0.00000 0.929413 25.29061 + 10078 0.00000 0.929464 25.29200 + 10079 0.00000 0.929465 25.29202 + 10080 0.00000 0.929525 25.29366 + 10081 0.00000 0.929527 25.29371 + 10082 0.00000 0.930501 25.32022 + 10083 0.00000 0.931291 25.34170 + 10084 0.00000 0.931487 25.34705 + 10085 0.00000 0.931488 25.34708 + 10086 0.00000 0.932144 25.36494 + 10087 0.00000 0.932145 25.36495 + 10088 0.00000 0.933247 25.39495 + 10089 0.00000 0.933248 25.39497 + 10090 0.00000 0.935204 25.44820 + 10091 0.00000 0.935207 25.44828 + 10092 0.00000 0.935363 25.45252 + 10093 0.00000 0.935903 25.46721 + 10094 0.00000 0.936196 25.47519 + 10095 0.00000 0.936198 25.47523 + 10096 0.00000 0.936220 25.47584 + 10097 0.00000 0.937911 25.52185 + 10098 0.00000 0.938228 25.53049 + 10099 0.00000 0.938229 25.53051 + 10100 0.00000 0.938272 25.53168 + 10101 0.00000 0.938274 25.53173 + 10102 0.00000 0.938305 25.53257 + 10103 0.00000 0.938659 25.54222 + 10104 0.00000 0.938660 25.54223 + 10105 0.00000 0.938711 25.54362 + 10106 0.00000 0.938886 25.54838 + 10107 0.00000 0.938887 25.54842 + 10108 0.00000 0.938938 25.54979 + 10109 0.00000 0.938973 25.55076 + 10110 0.00000 0.938974 25.55078 + 10111 0.00000 0.939135 25.55516 + 10112 0.00000 0.939136 25.55518 + 10113 0.00000 0.939237 25.55794 + 10114 0.00000 0.939399 25.56235 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01864991 eV (relative to internal zero) + | Occupation number: 1.99974745 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99137842 eV (relative to internal zero) + | Occupation number: 0.84374203 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727149 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727511 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.99277220 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.30985182 eV + | Potential vacuum level, "lower" slab surface: -0.19764039 eV + | Work function ("upper" slab surface) : 4.68292037 eV + | Work function ("lower" slab surface) : 4.79513181 eV + | VBM (reference: upper vacuum level) : 4.70879809 eV + | CBM (reference: upper vacuum level) : 4.68152660 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 103 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 553.308 s 553.342 s + | Charge density & force component update : 449.308 s 449.333 s + | Density mixing : 0.068 s 0.023 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.486 s 26.487 s + | Hartree pot. SCF incomplete forces : 18.248 s 18.249 s + | Integration : 24.869 s 24.871 s + | Solution of K.-S. eqns. : 34.117 s 34.123 s + | Total energy evaluation : 0.004 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.733 MB (on task 511) + | Maximum: 128.781 MB (on task 474) + | Average: 122.021 MB + | Peak value for overall tracked memory usage: + | Minimum: 241.896 MB (on task 2 after allocating d_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.755 MB + | Largest tracked array allocation so far: + | Minimum: 44.267 MB (my_density_matrix on task 136) + | Maximum: 93.753 MB (ham_ovlp_work on task 506) + | Average: 59.057 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.144 s + | Time get_set_sparse_local_matrix_scalapack: 1.362464 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 24.668 s + | Time get_set_sparse_local_matrix_scalapack: 1.630452 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7384777650475343 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488710.20182119 Ha -13298481.21082894 eV + | XC energy correction : -34227.75994294 Ha -931384.73638105 eV + | XC potential correction : 44477.61977438 Ha 1210297.61332538 eV + | Free-atom electrostatic energy: -362306.44951457 Ha -9858860.10457078 eV + | Hartree energy correction : 958.16361808 Ha 26072.95862549 eV + | vdW energy correction : -5.73847777 Ha -156.15192491 eV + | Entropy correction : -0.00015911 Ha -0.00432948 eV + | --------------------------- + | Total energy : -839814.36636400 Ha -22852511.63175480 eV + | Total energy, T -> 0 : -839814.36652311 Ha -22852511.63608429 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36668222 Ha -22852511.64041378 eV + + Derived energy quantities: + | Kinetic energy : 852309.72168668 Ha 23192527.54990436 eV + | Electrostatic energy : -1657890.58962998 Ha -45113498.29335320 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295116 Ha -2.25721581 eV + | Sum of eigenvalues per atom : -26229.74597797 eV + | Total energy (T->0) per atom : -45073.98744790 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98745644 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.499364E-05 0.134020E+00 0.197804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147172E-07 -0.620939E-04 0.463346E-02 + Hartree pot. SCF incomplete : 0.548506E-07 0.143660E-06 0.243627E-05 + Pulay + GGA : 0.543803E-05 -0.130771E+00 -0.198818E+01 + Van der Waals : 0.390211E-04 -0.453512E-04 0.584616E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.395056E-04 0.314194E-02 0.529574E-01 + atom # 2 + Hellmann-Feynman : 0.647015E-01 0.374601E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444836E-03 -0.297640E-03 0.328462E-03 + Hartree pot. SCF incomplete : -0.643494E-07 -0.125669E-06 0.206649E-05 + Pulay + GGA : -0.617113E-01 -0.357341E-01 -0.146781E+02 + Van der Waals : -0.100997E-04 0.380089E-04 0.885713E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.253525E-02 0.146626E-02 0.319955E-01 + atom # 3 + Hellmann-Feynman : -0.125047E-04 0.159417E+00 0.797576E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360302E-08 0.338961E-04 -0.826434E-05 + Hartree pot. SCF incomplete : 0.202207E-07 0.165772E-06 0.671643E-06 + Pulay + GGA : 0.122877E-04 -0.159129E+00 -0.755785E-02 + Van der Waals : -0.295218E-06 -0.116314E-03 0.854123E-04 + ---------------------------------------------------------------- + Total forces( 3) : -0.488475E-06 0.206263E-03 0.495726E-03 + atom # 4 + Hellmann-Feynman : -0.620541E-05 -0.418282E-05 -0.176445E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199811E-08 -0.174903E-06 -0.142329E-02 + Hartree pot. SCF incomplete : -0.396947E-08 -0.143132E-07 -0.156773E-05 + Pulay + GGA : 0.635321E-05 -0.390902E-04 0.149428E+00 + Van der Waals : -0.106701E-06 -0.608360E-06 -0.345585E-02 + ---------------------------------------------------------------- + Total forces( 4) : 0.391311E-07 -0.440706E-04 -0.318981E-01 + atom # 5 + Hellmann-Feynman : 0.828222E-01 0.477457E-01 -0.748171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610292E-05 -0.349719E-05 -0.291175E-03 + Hartree pot. SCF incomplete : 0.801257E-07 0.354516E-08 -0.207950E-06 + Pulay + GGA : -0.797845E-01 -0.460250E-01 0.725641E+00 + Van der Waals : 0.140951E-04 0.811606E-05 -0.265693E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.304583E-02 0.172532E-02 -0.230864E-01 + atom # 6 + Hellmann-Feynman : -0.617961E-05 0.267136E-01 0.541852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581124E-08 0.143890E-04 0.117040E-03 + Hartree pot. SCF incomplete : 0.172620E-07 0.109987E-06 0.520322E-06 + Pulay + GGA : 0.641527E-05 -0.268014E-01 -0.543015E+00 + Van der Waals : -0.161128E-06 -0.400557E-04 -0.410762E-03 + ---------------------------------------------------------------- + Total forces( 6) : 0.859813E-07 -0.113287E-03 -0.145617E-02 + atom # 7 + Hellmann-Feynman : -0.685178E-05 -0.571569E-04 0.548951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980038E-08 0.239216E-06 0.260551E-03 + Hartree pot. SCF incomplete : -0.249218E-07 -0.376070E-07 0.201588E-05 + Pulay + GGA : 0.609169E-05 0.546937E-04 -0.550086E+00 + Van der Waals : -0.213007E-06 0.147912E-05 -0.297084E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.988222E-06 -0.782428E-06 -0.116945E-02 + atom # 8 + Hellmann-Feynman : 0.382806E-01 0.220507E-01 -0.541015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.347742E-05 0.191685E-05 -0.154469E-03 + Hartree pot. SCF incomplete : -0.783484E-07 -0.718706E-07 -0.158326E-05 + Pulay + GGA : -0.383289E-01 -0.220804E-01 0.541064E+00 + Van der Waals : -0.459553E-04 -0.244665E-04 0.463364E-03 + ---------------------------------------------------------------- + Total forces( 8) : -0.909087E-04 -0.523476E-04 0.356094E-03 + atom # 9 + Hellmann-Feynman : -0.938244E-05 0.201815E+00 0.670172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139384E-07 0.173439E-04 0.385653E-03 + Hartree pot. SCF incomplete : 0.304609E-06 0.687331E-06 0.129119E-05 + Pulay + GGA : 0.753525E-05 -0.198969E+00 -0.686558E+00 + Van der Waals : -0.564766E-06 -0.160365E-03 0.158972E-03 + ---------------------------------------------------------------- + Total forces( 9) : -0.209341E-05 0.270407E-02 -0.158405E-01 + atom # 10 + Hellmann-Feynman : 0.133608E-05 -0.316406E-04 -0.427791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597715E-09 -0.497120E-06 -0.263550E-03 + Hartree pot. SCF incomplete : 0.726689E-07 -0.158023E-06 0.523460E-06 + Pulay + GGA : -0.201283E-05 0.380434E-04 0.425816E+00 + Van der Waals : -0.121386E-08 -0.902848E-06 0.200663E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.605892E-06 0.484473E-05 -0.203720E-02 + atom # 11 + Hellmann-Feynman : 0.394720E-01 0.227732E-01 0.937991E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246961E-04 -0.151526E-04 -0.167471E-03 + Hartree pot. SCF incomplete : 0.593221E-07 0.928246E-07 -0.245300E-07 + Pulay + GGA : -0.387290E-01 -0.223242E-01 -0.998224E-01 + Van der Waals : -0.755015E-04 -0.473772E-04 0.720656E-04 + ---------------------------------------------------------------- + Total forces( 11) : 0.642847E-03 0.386513E-03 -0.611866E-02 + atom # 12 + Hellmann-Feynman : 0.213013E-03 -0.478838E+01 -0.542777E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.341370E-05 0.195626E-01 0.193509E-01 + Hartree pot. SCF incomplete : -0.348809E-07 0.753360E-06 -0.319469E-06 + Pulay + GGA : -0.348189E-03 0.481056E+01 0.538673E+01 + Van der Waals : 0.137120E-03 -0.119292E-02 -0.835689E-01 + ---------------------------------------------------------------- + Total forces( 12) : 0.532246E-05 0.405531E-01 -0.105253E+00 + atom # 13 + Hellmann-Feynman : -0.507309E-04 -0.164091E-03 0.557095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.745105E-07 0.290348E-05 0.153999E-02 + Hartree pot. SCF incomplete : -0.479593E-06 0.292362E-06 -0.566265E-06 + Pulay + GGA : 0.462929E-04 0.128097E-03 -0.591573E+00 + Van der Waals : -0.121296E-05 0.598610E-04 0.156415E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.620514E-05 0.270637E-04 -0.313739E-01 + atom # 14 + Hellmann-Feynman : 0.685443E-01 0.388927E-01 -0.258669E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.381539E-03 -0.209056E-03 -0.146278E-01 + Hartree pot. SCF incomplete : 0.308077E-06 0.265728E-06 0.502781E-06 + Pulay + GGA : -0.692670E-01 -0.393084E-01 0.262303E+01 + Van der Waals : -0.427256E-02 -0.242691E-02 -0.413076E-01 + ---------------------------------------------------------------- + Total forces( 14) : -0.537655E-02 -0.305144E-02 -0.195958E-01 + atom # 15 + Hellmann-Feynman : -0.952418E-01 0.892607E-01 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201653E-03 -0.232319E-03 0.489637E-02 + Hartree pot. SCF incomplete : -0.131773E-06 0.234013E-07 0.198444E-05 + Pulay + GGA : 0.916331E-01 -0.850284E-01 -0.200389E+01 + Van der Waals : 0.400660E-04 -0.341001E-04 0.585225E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.336707E-02 0.396592E-02 0.541158E-01 + atom # 16 + Hellmann-Feynman : -0.106993E-05 0.926059E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331084E-07 -0.657607E-03 -0.908682E-03 + Hartree pot. SCF incomplete : 0.793119E-07 -0.125875E-06 0.142273E-05 + Pulay + GGA : 0.625102E-06 -0.876967E-01 -0.145248E+02 + Van der Waals : -0.395658E-04 0.844415E-04 0.885347E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.398982E-04 0.433590E-02 0.282771E-01 + atom # 17 + Hellmann-Feynman : -0.837361E-01 -0.422503E-01 -0.407556E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.792020E-05 0.173262E-04 0.407714E-04 + Hartree pot. SCF incomplete : -0.184128E-06 -0.123538E-06 0.343333E-06 + Pulay + GGA : 0.838874E-01 0.424913E-01 0.408601E-01 + Van der Waals : 0.421488E-04 0.251179E-04 -0.282201E-05 + ---------------------------------------------------------------- + Total forces( 17) : 0.201199E-03 0.283276E-03 0.142801E-03 + atom # 18 + Hellmann-Feynman : -0.364203E-01 0.599752E-01 -0.183775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.996799E-05 0.195228E-04 -0.144069E-02 + Hartree pot. SCF incomplete : -0.636265E-07 0.118916E-06 -0.130183E-05 + Pulay + GGA : 0.351927E-01 -0.565878E-01 0.153321E+00 + Van der Waals : -0.203209E-05 0.399693E-05 -0.346142E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.123961E-02 0.341101E-02 -0.353570E-01 + atom # 19 + Hellmann-Feynman : -0.862892E-05 -0.541359E-02 -0.684845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879131E-09 0.192650E-04 -0.283444E-03 + Hartree pot. SCF incomplete : 0.166440E-06 0.104772E-06 -0.684867E-07 + Pulay + GGA : 0.813858E-05 0.615614E-02 0.665660E+00 + Van der Waals : -0.717893E-07 0.257428E-04 -0.271757E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.394806E-06 0.787659E-03 -0.197405E-01 + atom # 20 + Hellmann-Feynman : -0.572851E-01 -0.811959E-01 0.504787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689449E-05 -0.173367E-05 0.119701E-03 + Hartree pot. SCF incomplete : -0.204966E-06 -0.287180E-07 0.355265E-06 + Pulay + GGA : 0.572527E-01 0.813917E-01 -0.505626E+00 + Van der Waals : 0.495512E-04 0.597007E-04 -0.448121E-03 + ---------------------------------------------------------------- + Total forces( 20) : 0.238270E-04 0.253715E-03 -0.116724E-02 + atom # 21 + Hellmann-Feynman : -0.195647E-01 0.709778E-02 0.471466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.867016E-05 -0.436944E-05 0.203941E-03 + Hartree pot. SCF incomplete : -0.537609E-07 -0.519335E-08 0.159724E-05 + Pulay + GGA : 0.191343E-01 -0.679444E-02 -0.471470E+00 + Van der Waals : -0.857449E-06 -0.275860E-04 -0.200660E-03 + ---------------------------------------------------------------- + Total forces( 21) : -0.422643E-03 0.271376E-03 0.152562E-05 + atom # 22 + Hellmann-Feynman : -0.210782E-05 -0.551970E-01 -0.514359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235295E-08 -0.136310E-04 -0.141243E-03 + Hartree pot. SCF incomplete : 0.123681E-06 -0.241729E-07 -0.129494E-05 + Pulay + GGA : 0.161529E-05 0.554394E-01 0.514352E+00 + Van der Waals : 0.113159E-06 -0.408188E-05 0.418851E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.258050E-06 0.224626E-03 0.269067E-03 + atom # 23 + Hellmann-Feynman : 0.752028E-01 0.370917E-01 0.805344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334027E-04 -0.169446E-04 0.389609E-03 + Hartree pot. SCF incomplete : 0.232197E-06 0.132485E-05 0.295552E-05 + Pulay + GGA : -0.758798E-01 -0.331557E-01 -0.816981E+00 + Van der Waals : 0.114750E-03 -0.128150E-03 0.432390E-03 + ---------------------------------------------------------------- + Total forces( 23) : -0.528624E-03 0.379221E-02 -0.108129E-01 + atom # 24 + Hellmann-Feynman : 0.520952E-01 -0.445155E-01 -0.509175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334866E-04 -0.617186E-05 -0.257436E-03 + Hartree pot. SCF incomplete : 0.114131E-06 -0.982267E-07 0.691902E-06 + Pulay + GGA : -0.525776E-01 0.449264E-01 0.507638E+00 + Van der Waals : -0.467513E-04 0.161961E-04 0.272506E-03 + ---------------------------------------------------------------- + Total forces( 24) : -0.495497E-03 0.420895E-03 -0.152110E-02 + atom # 25 + Hellmann-Feynman : 0.282539E-05 -0.872337E-01 0.381888E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.276532E-08 -0.138376E-04 -0.188058E-03 + Hartree pot. SCF incomplete : 0.222714E-06 -0.627655E-06 -0.827308E-06 + Pulay + GGA : -0.296768E-05 0.890198E-01 -0.440494E-01 + Van der Waals : 0.301582E-06 0.937015E-04 0.212594E-03 + ---------------------------------------------------------------- + Total forces( 25) : 0.379245E-06 0.186534E-02 -0.583686E-02 + atom # 26 + Hellmann-Feynman : 0.121340E+00 -0.310301E+00 -0.146495E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205116E-02 -0.182376E-02 0.388360E-02 + Hartree pot. SCF incomplete : 0.478345E-06 -0.751388E-06 0.858174E-06 + Pulay + GGA : -0.120983E+00 0.314379E+00 0.147131E+02 + Van der Waals : 0.285400E-02 -0.684962E-02 -0.829877E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.526331E-02 -0.459622E-02 -0.155705E-01 + atom # 27 + Hellmann-Feynman : -0.852284E-01 0.310689E+00 0.263191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268776E-03 0.133035E-03 0.218363E-02 + Hartree pot. SCF incomplete : -0.862687E-06 -0.130729E-05 -0.972178E-06 + Pulay + GGA : 0.829992E-01 -0.306198E+00 -0.287836E+00 + Van der Waals : 0.411112E-03 -0.531793E-03 0.264406E-02 + ---------------------------------------------------------------- + Total forces( 27) : -0.155017E-02 0.409049E-02 -0.198180E-01 + atom # 28 + Hellmann-Feynman : 0.397334E-04 -0.860067E+00 -0.128395E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105808E-05 0.176971E-02 -0.397439E-02 + Hartree pot. SCF incomplete : -0.230745E-06 -0.591804E-06 0.828134E-06 + Pulay + GGA : -0.249287E-04 0.849016E+00 0.134122E+01 + Van der Waals : -0.251956E-04 -0.283256E-02 -0.527822E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.956365E-05 -0.121143E-01 0.509231E-03 + atom # 29 + Hellmann-Feynman : 0.213666E-01 0.270591E-01 0.193934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222939E-03 -0.692419E-04 0.529327E-02 + Hartree pot. SCF incomplete : -0.671379E-07 0.719665E-07 0.131508E-05 + Pulay + GGA : -0.209891E-01 -0.261222E-01 -0.194693E+01 + Van der Waals : 0.359260E-04 -0.356214E-04 0.585977E-01 + ---------------------------------------------------------------- + Total forces( 29) : 0.636293E-03 0.832108E-03 0.562985E-01 + atom # 30 + Hellmann-Feynman : -0.494395E-01 0.148386E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414664E-04 -0.690762E-03 -0.184551E-02 + Hartree pot. SCF incomplete : -0.429995E-08 -0.299117E-07 0.187721E-05 + Pulay + GGA : 0.470612E-01 -0.143139E+00 -0.144747E+02 + Van der Waals : -0.455868E-04 0.871465E-04 0.884775E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.238246E-02 0.464320E-02 0.224088E-01 + atom # 31 + Hellmann-Feynman : 0.815276E-01 -0.316967E-01 -0.835605E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322367E-05 0.472124E-05 0.484913E-04 + Hartree pot. SCF incomplete : 0.161127E-06 -0.329966E-07 0.331048E-07 + Pulay + GGA : -0.816382E-01 0.317252E-01 0.839249E-01 + Van der Waals : -0.783109E-04 0.230738E-04 -0.248064E-04 + ---------------------------------------------------------------- + Total forces( 31) : -0.185555E-03 0.562583E-04 0.388037E-03 + atom # 32 + Hellmann-Feynman : -0.190936E-01 0.279753E-01 -0.220704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.226925E-04 0.103732E-04 -0.142345E-02 + Hartree pot. SCF incomplete : -0.692891E-07 -0.240402E-07 -0.116279E-05 + Pulay + GGA : 0.176866E-01 -0.277250E-01 0.190459E+00 + Van der Waals : -0.986250E-06 0.784225E-05 -0.346838E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.143079E-02 0.268470E-03 -0.351381E-01 + atom # 33 + Hellmann-Feynman : -0.916967E-02 0.728459E-01 -0.718568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141634E-05 -0.617108E-05 -0.272519E-03 + Hartree pot. SCF incomplete : 0.636518E-07 0.103790E-06 -0.258608E-06 + Pulay + GGA : 0.105450E-01 -0.715982E-01 0.699791E+00 + Van der Waals : -0.938314E-05 -0.110092E-04 -0.248637E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.136461E-02 0.123055E-02 -0.192979E-01 + atom # 34 + Hellmann-Feynman : 0.574727E-01 0.144798E-01 0.545299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357701E-05 0.175951E-04 0.941197E-04 + Hartree pot. SCF incomplete : 0.265651E-06 -0.471362E-07 0.487233E-06 + Pulay + GGA : -0.579364E-01 -0.140567E-01 -0.545376E+00 + Van der Waals : 0.448807E-05 -0.449267E-05 -0.445022E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.462471E-03 0.436170E-03 -0.427444E-03 + atom # 35 + Hellmann-Feynman : 0.106619E-01 -0.135447E-01 0.438682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832001E-05 -0.171093E-04 0.178355E-03 + Hartree pot. SCF incomplete : 0.834863E-08 0.262007E-07 0.135780E-05 + Pulay + GGA : -0.103485E-01 0.135911E-01 -0.438546E+00 + Van der Waals : 0.783991E-04 0.390972E-04 -0.158919E-03 + ---------------------------------------------------------------- + Total forces( 35) : 0.383418E-03 0.683639E-04 0.155913E-03 + atom # 36 + Hellmann-Feynman : -0.461479E-01 0.617280E-01 -0.464429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.776521E-06 0.380414E-06 -0.127111E-03 + Hartree pot. SCF incomplete : -0.946326E-08 0.235393E-06 -0.134729E-05 + Pulay + GGA : 0.460552E-01 -0.618505E-01 0.465655E+00 + Van der Waals : 0.354708E-04 -0.492195E-04 0.428587E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.564382E-04 -0.171067E-03 0.152645E-02 + atom # 37 + Hellmann-Feynman : 0.764357E-01 -0.112959E+00 0.618984E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533860E-05 -0.313510E-06 0.242967E-03 + Hartree pot. SCF incomplete : -0.870663E-07 0.207663E-06 0.177107E-05 + Pulay + GGA : -0.769962E-01 0.113037E+00 -0.621837E+00 + Van der Waals : 0.395578E-04 0.125536E-03 0.468292E-03 + ---------------------------------------------------------------- + Total forces( 37) : -0.515727E-03 0.202832E-03 -0.213993E-02 + atom # 38 + Hellmann-Feynman : -0.152782E-01 0.638765E-01 -0.476096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288883E-05 -0.439769E-05 -0.228254E-03 + Hartree pot. SCF incomplete : 0.102722E-06 0.289975E-06 0.910351E-06 + Pulay + GGA : 0.153768E-01 -0.634134E-01 0.475429E+00 + Van der Waals : 0.158634E-03 -0.517323E-04 0.222868E-03 + ---------------------------------------------------------------- + Total forces( 38) : 0.254403E-03 0.407294E-03 -0.671474E-03 + atom # 39 + Hellmann-Feynman : -0.126021E+00 0.908682E-01 0.108356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158427E-04 0.206657E-04 -0.143506E-03 + Hartree pot. SCF incomplete : -0.544903E-06 -0.333723E-06 -0.145868E-05 + Pulay + GGA : 0.125904E+00 -0.895061E-01 -0.112215E+00 + Van der Waals : 0.178944E-03 -0.846522E-04 0.234940E-03 + ---------------------------------------------------------------- + Total forces( 39) : 0.459845E-04 0.129780E-02 -0.376945E-02 + atom # 40 + Hellmann-Feynman : 0.228304E-01 -0.127874E+00 -0.141930E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.510681E-04 -0.567794E-03 0.605386E-02 + Hartree pot. SCF incomplete : -0.337114E-06 -0.344634E-06 -0.165402E-06 + Pulay + GGA : -0.227739E-01 0.128362E+00 0.142631E+02 + Van der Waals : -0.528937E-04 0.469314E-03 -0.885048E-01 + ---------------------------------------------------------------- + Total forces( 40) : 0.543694E-04 0.388463E-03 -0.124154E-01 + atom # 41 + Hellmann-Feynman : 0.553686E-01 -0.154308E+00 0.286410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247968E-04 0.529561E-04 0.180693E-02 + Hartree pot. SCF incomplete : -0.662126E-06 -0.763895E-06 -0.271873E-06 + Pulay + GGA : -0.558178E-01 0.153272E+00 -0.295772E+00 + Van der Waals : 0.320592E-03 0.661034E-04 0.262781E-02 + ---------------------------------------------------------------- + Total forces( 41) : -0.154095E-03 -0.917520E-03 -0.492746E-02 + atom # 42 + Hellmann-Feynman : 0.227768E-01 -0.941111E-01 -0.213620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881232E-03 0.296555E-03 -0.696958E-02 + Hartree pot. SCF incomplete : 0.979450E-06 0.695282E-06 -0.807946E-06 + Pulay + GGA : -0.232156E-01 0.939169E-01 0.219515E+01 + Van der Waals : 0.201064E-03 -0.411884E-04 -0.580664E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.644457E-03 0.618449E-04 -0.609118E-02 + atom # 43 + Hellmann-Feynman : 0.339621E-01 0.519846E-02 0.193938E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678445E-04 0.199375E-03 0.529325E-02 + Hartree pot. SCF incomplete : 0.256622E-07 -0.318843E-07 0.135256E-05 + Pulay + GGA : -0.329590E-01 -0.534446E-02 -0.194697E+01 + Van der Waals : 0.263137E-04 -0.182172E-04 0.585989E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.109725E-02 0.351259E-04 0.563032E-01 + atom # 44 + Hellmann-Feynman : 0.593511E-01 0.343767E-01 0.142839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204690E-03 -0.159049E-03 -0.286373E-02 + Hartree pot. SCF incomplete : 0.869610E-07 0.223935E-07 0.149656E-05 + Pulay + GGA : -0.574385E-01 -0.332726E-01 -0.143517E+02 + Van der Waals : -0.189528E-04 0.335553E-04 0.884395E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.168908E-02 0.978656E-03 0.178276E-01 + atom # 45 + Hellmann-Feynman : 0.133283E-01 0.864938E-01 -0.835205E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552948E-05 0.126168E-05 0.486972E-04 + Hartree pot. SCF incomplete : 0.384126E-07 0.114034E-06 0.676585E-07 + Pulay + GGA : -0.133558E-01 -0.866088E-01 0.838850E-01 + Van der Waals : -0.186703E-04 -0.793739E-04 -0.242186E-04 + ---------------------------------------------------------------- + Total forces( 45) : -0.405789E-04 -0.193023E-03 0.389050E-03 + atom # 46 + Hellmann-Feynman : -0.281747E-01 -0.162616E-01 -0.188280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132977E-05 -0.923250E-06 -0.141006E-02 + Hartree pot. SCF incomplete : -0.501811E-07 -0.273011E-07 -0.125842E-05 + Pulay + GGA : 0.260444E-01 0.149889E-01 0.161374E+00 + Van der Waals : 0.197842E-05 0.168869E-05 -0.348111E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.212974E-02 -0.127204E-02 -0.317983E-01 + atom # 47 + Hellmann-Feynman : 0.341088E-01 0.196434E-01 -0.805954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415153E-05 -0.247722E-05 -0.241590E-03 + Hartree pot. SCF incomplete : 0.680332E-09 -0.213224E-07 -0.772855E-06 + Pulay + GGA : -0.326084E-01 -0.188092E-01 0.784974E+00 + Van der Waals : -0.274090E-04 -0.167617E-04 -0.236587E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.146886E-02 0.815025E-03 -0.214589E-01 + atom # 48 + Hellmann-Feynman : 0.412496E-01 0.425509E-01 0.545302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132718E-04 -0.114405E-04 0.945985E-04 + Hartree pot. SCF incomplete : 0.104939E-06 0.216596E-06 0.616312E-06 + Pulay + GGA : -0.411177E-01 -0.431639E-01 -0.545379E+00 + Van der Waals : 0.205075E-06 0.438910E-05 -0.450234E-03 + ---------------------------------------------------------------- + Total forces( 48) : 0.145478E-03 -0.619841E-03 -0.431884E-03 + atom # 49 + Hellmann-Feynman : -0.344628E-01 -0.199006E-01 0.437608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178306E-04 -0.967870E-05 0.200314E-03 + Hartree pot. SCF incomplete : 0.304312E-07 0.256767E-07 0.113387E-05 + Pulay + GGA : 0.347476E-01 0.200654E-01 -0.437091E+00 + Van der Waals : 0.125856E-03 0.719178E-04 -0.209505E-03 + ---------------------------------------------------------------- + Total forces( 49) : 0.392792E-03 0.227027E-03 0.509238E-03 + atom # 50 + Hellmann-Feynman : 0.124615E+00 0.719484E-01 -0.474850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748390E-05 -0.432076E-05 -0.117876E-03 + Hartree pot. SCF incomplete : 0.127544E-06 0.343523E-07 -0.135328E-05 + Pulay + GGA : -0.124653E+00 -0.719685E-01 0.475344E+00 + Van der Waals : -0.717511E-04 -0.425296E-04 0.496005E-03 + ---------------------------------------------------------------- + Total forces( 50) : -0.117150E-03 -0.669665E-04 0.870497E-03 + atom # 51 + Hellmann-Feynman : -0.596847E-01 0.122681E+00 0.619038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228978E-05 0.708244E-05 0.244267E-03 + Hartree pot. SCF incomplete : 0.219732E-05 -0.158474E-06 0.333684E-05 + Pulay + GGA : 0.594431E-01 -0.123168E+00 -0.621892E+00 + Van der Waals : 0.153896E-03 -0.423985E-04 0.470444E-03 + ---------------------------------------------------------------- + Total forces( 51) : -0.832562E-04 -0.522399E-03 -0.213648E-02 + atom # 52 + Hellmann-Feynman : 0.390997E-01 0.225939E-01 -0.443226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499238E-05 0.254911E-05 -0.289330E-03 + Hartree pot. SCF incomplete : 0.887918E-07 0.524586E-07 0.795684E-06 + Pulay + GGA : -0.389651E-01 -0.225082E-01 0.445209E+00 + Van der Waals : 0.100055E-03 0.479621E-04 0.251993E-03 + ---------------------------------------------------------------- + Total forces( 52) : 0.239745E-03 0.136309E-03 0.194613E-02 + atom # 53 + Hellmann-Feynman : 0.407474E-01 0.235625E-01 0.138327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237118E-05 -0.188634E-05 -0.177540E-03 + Hartree pot. SCF incomplete : 0.304401E-08 0.342127E-06 -0.488504E-06 + Pulay + GGA : -0.409570E-01 -0.236644E-01 -0.137533E+00 + Van der Waals : 0.126035E-04 -0.529724E-05 0.781955E-04 + ---------------------------------------------------------------- + Total forces( 53) : -0.199337E-03 -0.108692E-03 0.694196E-03 + atom # 54 + Hellmann-Feynman : -0.991864E-01 0.836396E-01 -0.141927E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500442E-03 0.387836E-03 0.603240E-02 + Hartree pot. SCF incomplete : -0.792482E-06 0.483050E-06 0.916667E-06 + Pulay + GGA : 0.996144E-01 -0.838072E-01 0.142628E+02 + Van der Waals : 0.413528E-03 -0.325628E-03 -0.885145E-01 + ---------------------------------------------------------------- + Total forces( 54) : 0.340290E-03 -0.104841E-03 -0.124168E-01 + atom # 55 + Hellmann-Feynman : 0.150787E-01 0.862022E-02 0.182535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569259E-04 -0.326669E-04 0.200838E-02 + Hartree pot. SCF incomplete : -0.698547E-06 0.376835E-06 -0.987164E-06 + Pulay + GGA : -0.161990E-01 -0.922752E-02 -0.192387E+00 + Van der Waals : 0.111634E-03 0.513943E-04 0.305589E-02 + ---------------------------------------------------------------- + Total forces( 55) : -0.106623E-02 -0.588198E-03 -0.478857E-02 + atom # 56 + Hellmann-Feynman : -0.401437E-01 -0.234082E-01 -0.175620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514873E-03 0.308022E-03 -0.658739E-02 + Hartree pot. SCF incomplete : -0.114493E-05 0.493559E-06 0.189508E-06 + Pulay + GGA : 0.385031E-01 0.224380E-01 0.181437E+01 + Van der Waals : 0.170358E-03 0.151297E-03 -0.582422E-01 + ---------------------------------------------------------------- + Total forces( 56) : -0.956584E-03 -0.510382E-03 -0.665572E-02 + atom # 57 + Hellmann-Feynman : 0.295355E-01 -0.126898E+00 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840374E-04 0.262306E-03 0.489641E-02 + Hartree pot. SCF incomplete : -0.610101E-07 -0.106118E-06 0.210038E-05 + Pulay + GGA : -0.276727E-01 0.121651E+00 -0.200388E+01 + Van der Waals : 0.304987E-04 -0.169367E-04 0.585245E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.180926E-02 -0.500139E-02 0.541166E-01 + atom # 58 + Hellmann-Feynman : 0.103738E+00 -0.116790E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542285E-03 0.319856E-03 -0.184575E-02 + Hartree pot. SCF incomplete : -0.103630E-06 0.989228E-07 0.198410E-05 + Pulay + GGA : -0.100385E+00 0.112108E+00 -0.144747E+02 + Van der Waals : 0.157282E-04 -0.154725E-04 0.884779E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.282572E-02 -0.437809E-02 0.224089E-01 + atom # 59 + Hellmann-Feynman : -0.784996E-01 -0.514016E-01 -0.407271E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186009E-04 -0.984951E-06 0.408345E-04 + Hartree pot. SCF incomplete : -0.230239E-06 -0.358420E-07 0.380150E-06 + Pulay + GGA : 0.787869E-01 0.514054E-01 0.408320E-01 + Van der Waals : 0.430997E-04 0.251091E-04 -0.329536E-05 + ---------------------------------------------------------------- + Total forces( 59) : 0.348770E-03 0.279143E-04 0.142801E-03 + atom # 60 + Hellmann-Feynman : 0.146071E-01 -0.304983E-01 -0.220759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215300E-05 -0.251099E-04 -0.142340E-02 + Hartree pot. SCF incomplete : -0.981983E-07 -0.389492E-07 -0.124944E-05 + Pulay + GGA : -0.150601E-01 0.290919E-01 0.190513E+00 + Van der Waals : 0.605217E-05 -0.394981E-05 -0.346961E-02 + ---------------------------------------------------------------- + Total forces( 60) : -0.449211E-03 -0.143545E-02 -0.351406E-01 + atom # 61 + Hellmann-Feynman : 0.585135E-01 -0.443625E-01 -0.718592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597840E-05 0.190257E-05 -0.272513E-03 + Hartree pot. SCF incomplete : 0.126585E-06 0.584587E-07 -0.301003E-06 + Pulay + GGA : -0.567187E-01 0.448837E-01 0.699814E+00 + Van der Waals : -0.142477E-04 -0.185471E-05 -0.248806E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.177467E-02 0.521364E-03 -0.192999E-01 + atom # 62 + Hellmann-Feynman : -0.989711E-01 -0.902618E-02 0.504788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202811E-05 0.702554E-05 0.120128E-03 + Hartree pot. SCF incomplete : -0.178736E-06 -0.795012E-07 0.649577E-06 + Pulay + GGA : 0.991222E-01 0.890041E-02 -0.505627E+00 + Van der Waals : 0.772609E-04 0.150654E-04 -0.449184E-03 + ---------------------------------------------------------------- + Total forces( 62) : 0.230282E-03 -0.103760E-03 -0.116746E-02 + atom # 63 + Hellmann-Feynman : -0.642573E-02 0.160165E-01 0.438674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190440E-04 0.197400E-05 0.178407E-03 + Hartree pot. SCF incomplete : -0.319675E-07 0.110173E-07 0.135870E-05 + Pulay + GGA : 0.662107E-02 -0.157701E-01 -0.438540E+00 + Van der Waals : 0.733082E-04 0.488393E-04 -0.159503E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.249573E-03 0.297232E-03 0.154597E-03 + atom # 64 + Hellmann-Feynman : 0.304041E-01 -0.708064E-01 -0.464437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108127E-05 0.217720E-06 -0.127058E-03 + Hartree pot. SCF incomplete : 0.185282E-06 -0.526818E-07 -0.140376E-05 + Pulay + GGA : -0.305578E-01 0.707883E-01 0.465663E+00 + Van der Waals : -0.226724E-04 0.553172E-04 0.429254E-03 + ---------------------------------------------------------------- + Total forces( 64) : -0.175113E-03 0.373724E-04 0.152685E-02 + atom # 65 + Hellmann-Feynman : 0.697649E-01 0.465587E-01 0.805233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.743826E-06 0.439816E-04 0.392803E-03 + Hartree pot. SCF incomplete : 0.684264E-06 0.303185E-06 0.192315E-05 + Pulay + GGA : -0.667179E-01 -0.490902E-01 -0.816874E+00 + Van der Waals : -0.198253E-04 0.184879E-03 0.429454E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.302710E-02 -0.230239E-02 -0.108170E-01 + atom # 66 + Hellmann-Feynman : 0.476345E-01 -0.451365E-01 -0.476114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452541E-05 -0.381475E-06 -0.227586E-03 + Hartree pot. SCF incomplete : -0.152188E-07 -0.127478E-06 0.413910E-06 + Pulay + GGA : -0.471891E-01 0.449960E-01 0.475450E+00 + Van der Waals : 0.341738E-04 0.164690E-03 0.211346E-03 + ---------------------------------------------------------------- + Total forces( 66) : 0.474977E-03 0.236987E-04 -0.679472E-03 + atom # 67 + Hellmann-Feynman : 0.157174E-01 -0.154576E+00 0.108320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989211E-05 -0.229242E-04 -0.142718E-03 + Hartree pot. SCF incomplete : 0.104828E-06 0.169736E-06 -0.485112E-07 + Pulay + GGA : -0.146088E-01 0.153803E+00 -0.112182E+00 + Van der Waals : 0.330511E-04 0.210320E-03 0.232046E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.115160E-02 -0.584791E-03 -0.377358E-02 + atom # 68 + Hellmann-Feynman : -0.207762E+00 0.259868E+00 -0.146494E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524571E-03 0.274373E-02 0.383716E-02 + Hartree pot. SCF incomplete : -0.242396E-06 0.189222E-07 -0.606991E-06 + Pulay + GGA : 0.211431E+00 -0.261553E+00 0.147128E+02 + Van der Waals : -0.450625E-02 0.575405E-02 -0.830441E-01 + ---------------------------------------------------------------- + Total forces( 68) : -0.136190E-02 0.681276E-02 -0.157320E-01 + atom # 69 + Hellmann-Feynman : -0.106089E+00 0.125151E+00 0.286425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369133E-04 -0.454325E-04 0.180970E-02 + Hartree pot. SCF incomplete : -0.321971E-07 0.779517E-06 -0.295573E-06 + Pulay + GGA : 0.104900E+00 -0.124961E+00 -0.295764E+00 + Van der Waals : 0.263852E-03 0.234664E-03 0.262015E-02 + ---------------------------------------------------------------- + Total forces( 69) : -0.887989E-03 0.380497E-03 -0.490925E-02 + atom # 70 + Hellmann-Feynman : -0.697993E-01 0.664200E-01 -0.213629E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.674994E-03 0.647664E-03 -0.697824E-02 + Hartree pot. SCF incomplete : 0.263819E-06 -0.408761E-06 -0.591249E-06 + Pulay + GGA : 0.694243E-01 -0.667830E-01 0.219525E+01 + Van der Waals : 0.740928E-04 0.297254E-03 -0.580625E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.374419E-03 0.581521E-03 -0.607786E-02 + atom # 71 + Hellmann-Feynman : 0.115945E+00 -0.667645E-01 0.197803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.375433E-04 0.267900E-05 0.463361E-02 + Hartree pot. SCF incomplete : 0.219961E-06 -0.597260E-07 0.242135E-05 + Pulay + GGA : -0.113127E+00 0.651341E-01 -0.198817E+01 + Van der Waals : 0.202843E-04 -0.127055E-04 0.584622E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.280084E-02 -0.164048E-02 0.529558E-01 + atom # 72 + Hellmann-Feynman : 0.801213E-01 -0.461459E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534576E-03 0.267692E-03 -0.908687E-03 + Hartree pot. SCF incomplete : -0.907351E-07 0.700877E-07 0.140866E-05 + Pulay + GGA : -0.758727E-01 0.436885E-01 -0.145248E+02 + Van der Waals : 0.165204E-04 -0.960611E-05 0.885348E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.373052E-02 -0.219921E-02 0.282749E-01 + atom # 73 + Hellmann-Feynman : 0.138061E+00 -0.797519E-01 0.797585E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288272E-04 -0.161090E-04 -0.821713E-05 + Hartree pot. SCF incomplete : 0.198099E-06 -0.795365E-07 0.671766E-06 + Pulay + GGA : -0.137809E+00 0.796015E-01 -0.756058E-02 + Van der Waals : -0.100340E-03 0.589014E-04 0.850829E-04 + ---------------------------------------------------------------- + Total forces( 73) : 0.181084E-03 -0.107685E-03 0.492814E-03 + atom # 74 + Hellmann-Feynman : 0.337540E-01 -0.615188E-01 -0.183710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120688E-04 -0.186336E-04 -0.144060E-02 + Hartree pot. SCF incomplete : 0.653756E-07 -0.143381E-06 -0.134970E-05 + Pulay + GGA : -0.313965E-01 0.586987E-01 0.153259E+00 + Van der Waals : 0.300286E-05 -0.395837E-05 -0.346208E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.237261E-02 -0.284288E-02 -0.353556E-01 + atom # 75 + Hellmann-Feynman : -0.470935E-02 0.268671E-02 -0.684861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165701E-04 -0.958599E-05 -0.283400E-03 + Hartree pot. SCF incomplete : 0.431887E-07 0.354228E-07 -0.216640E-06 + Pulay + GGA : 0.537905E-02 -0.310486E-02 0.665676E+00 + Van der Waals : 0.218260E-04 -0.128663E-04 -0.272341E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.708145E-03 -0.440574E-03 -0.197407E-01 + atom # 76 + Hellmann-Feynman : 0.231357E-01 -0.134048E-01 0.541894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121970E-04 -0.678818E-05 0.117129E-03 + Hartree pot. SCF incomplete : 0.215047E-06 -0.638518E-07 0.610561E-06 + Pulay + GGA : -0.232128E-01 0.134475E-01 -0.543059E+00 + Van der Waals : -0.354136E-04 0.213526E-04 -0.408464E-03 + ---------------------------------------------------------------- + Total forces( 76) : -0.100146E-03 0.571691E-04 -0.145590E-02 + atom # 77 + Hellmann-Feynman : -0.360487E-02 -0.204732E-01 0.471451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339861E-06 0.104477E-04 0.204228E-03 + Hartree pot. SCF incomplete : -0.600906E-07 -0.871664E-07 0.153009E-05 + Pulay + GGA : 0.365160E-02 0.199473E-01 -0.471453E+00 + Van der Waals : -0.234710E-04 0.129307E-04 -0.202405E-03 + ---------------------------------------------------------------- + Total forces( 77) : 0.235438E-04 -0.502632E-03 0.164659E-05 + atom # 78 + Hellmann-Feynman : -0.478811E-01 0.276524E-01 -0.514377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114662E-04 0.648220E-05 -0.141128E-03 + Hartree pot. SCF incomplete : -0.595698E-07 0.780036E-07 -0.131109E-05 + Pulay + GGA : 0.480887E-01 -0.277727E-01 0.514370E+00 + Van der Waals : -0.320254E-05 0.209225E-05 0.418084E-03 + ---------------------------------------------------------------- + Total forces( 78) : 0.192882E-03 -0.111663E-03 0.268700E-03 + atom # 79 + Hellmann-Feynman : 0.174903E+00 -0.100995E+00 0.670094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148245E-04 -0.488434E-05 0.388721E-03 + Hartree pot. SCF incomplete : 0.770707E-06 -0.169170E-06 0.113921E-05 + Pulay + GGA : -0.172468E+00 0.996030E-01 -0.686477E+00 + Van der Waals : -0.134896E-03 0.107739E-03 0.145216E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.231574E-02 -0.128966E-02 -0.158482E-01 + atom # 80 + Hellmann-Feynman : -0.125328E-01 0.674414E-01 -0.509193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117951E-04 0.321635E-04 -0.256533E-03 + Hartree pot. SCF incomplete : -0.575172E-07 0.178176E-06 0.589341E-06 + Pulay + GGA : 0.126435E-01 -0.680630E-01 0.507653E+00 + Van der Waals : -0.863260E-05 -0.391411E-04 0.272624E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.113803E-03 -0.628371E-03 -0.152367E-02 + atom # 81 + Hellmann-Feynman : -0.755711E-01 0.436539E-01 0.381393E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116668E-04 0.703324E-05 -0.186047E-03 + Hartree pot. SCF incomplete : -0.130753E-06 0.258587E-06 -0.557335E-06 + Pulay + GGA : 0.771093E-01 -0.445322E-01 -0.440113E-01 + Van der Waals : 0.823307E-04 -0.329459E-04 0.206005E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.160870E-02 -0.903950E-03 -0.585257E-02 + atom # 82 + Hellmann-Feynman : -0.414683E+01 0.239344E+01 -0.542874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169504E-01 -0.975490E-02 0.193673E-01 + Hartree pot. SCF incomplete : 0.379976E-06 -0.471614E-06 0.371107E-06 + Pulay + GGA : 0.416616E+01 -0.240457E+01 0.538774E+01 + Van der Waals : -0.107891E-02 0.627182E-03 -0.836378E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.352006E-01 -0.202603E-01 -0.105265E+00 + atom # 83 + Hellmann-Feynman : 0.226887E+00 -0.229172E+00 0.262747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250740E-03 0.179527E-03 0.218528E-02 + Hartree pot. SCF incomplete : 0.183786E-06 -0.492123E-06 -0.481142E-06 + Pulay + GGA : -0.224216E+00 0.225034E+00 -0.287347E+00 + Van der Waals : -0.180939E-03 0.654453E-03 0.260873E-02 + ---------------------------------------------------------------- + Total forces( 83) : 0.274048E-02 -0.330480E-02 -0.198066E-01 + atom # 84 + Hellmann-Feynman : -0.744540E+00 0.429775E+00 -0.128414E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151094E-02 -0.852910E-03 -0.399000E-02 + Hartree pot. SCF incomplete : -0.474200E-06 -0.187765E-06 0.855756E-06 + Pulay + GGA : 0.734912E+00 -0.424275E+00 0.134151E+01 + Van der Waals : -0.241908E-02 0.147766E-02 -0.528173E-01 + ---------------------------------------------------------------- + Total forces( 84) : -0.105365E-01 0.612466E-02 0.558392E-03 + atom # 85 + Hellmann-Feynman : 0.132483E+00 0.766097E-01 0.194086E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273399E-03 -0.176658E-03 0.486722E-02 + Hartree pot. SCF incomplete : 0.223676E-06 0.415406E-07 0.185058E-05 + Pulay + GGA : -0.126534E+00 -0.731796E-01 -0.195224E+01 + Van der Waals : 0.299155E-04 -0.287675E-04 0.584972E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.570540E-02 0.322468E-02 0.519914E-01 + atom # 86 + Hellmann-Feynman : 0.147010E+00 -0.220006E-01 0.144614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.608443E-03 -0.174090E-03 -0.131219E-02 + Hartree pot. SCF incomplete : 0.410754E-07 -0.237378E-06 0.174544E-05 + Pulay + GGA : -0.140858E+00 0.215188E-01 -0.145223E+02 + Van der Waals : 0.237825E-04 0.297010E-04 0.885119E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.556757E-02 -0.626478E-03 0.263095E-01 + atom # 87 + Hellmann-Feynman : -0.341135E-01 -0.197084E-01 -0.190241E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234604E-04 0.139723E-04 0.371028E-04 + Hartree pot. SCF incomplete : -0.903758E-07 -0.154167E-06 0.566822E-06 + Pulay + GGA : 0.343649E-01 0.198502E-01 0.188049E-01 + Van der Waals : 0.130009E-05 0.159449E-05 -0.342625E-04 + ---------------------------------------------------------------- + Total forces( 87) : 0.276092E-03 0.157255E-03 -0.215743E-03 + atom # 88 + Hellmann-Feynman : 0.701460E-01 0.153294E-02 -0.183766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220196E-04 -0.136547E-05 -0.144071E-02 + Hartree pot. SCF incomplete : 0.332556E-07 -0.947900E-07 -0.139182E-05 + Pulay + GGA : -0.665627E-01 -0.222701E-02 0.153312E+00 + Van der Waals : 0.431377E-05 -0.121319E-05 -0.346128E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.360968E-02 -0.696745E-03 -0.353566E-01 + atom # 89 + Hellmann-Feynman : 0.588371E-01 -0.245877E-01 -0.688513E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312907E-04 0.162504E-04 -0.279364E-03 + Hartree pot. SCF incomplete : 0.141283E-07 -0.819704E-07 -0.352939E-06 + Pulay + GGA : -0.574229E-01 0.235808E-01 0.671088E+00 + Van der Waals : -0.203574E-04 -0.734715E-06 -0.268119E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.142517E-02 -0.991522E-03 -0.179726E-01 + atom # 90 + Hellmann-Feynman : -0.107020E+00 -0.618185E-01 0.517801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.382767E-05 0.213692E-05 0.129547E-03 + Hartree pot. SCF incomplete : -0.327232E-06 -0.244763E-06 0.472448E-06 + Pulay + GGA : 0.107532E+00 0.621128E-01 -0.519087E+00 + Van der Waals : 0.708494E-04 0.436776E-04 -0.502748E-03 + ---------------------------------------------------------------- + Total forces( 90) : 0.586447E-03 0.339876E-03 -0.165858E-02 + atom # 91 + Hellmann-Feynman : 0.159187E-01 0.133644E-01 0.471446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823826E-05 -0.490980E-05 0.203881E-03 + Hartree pot. SCF incomplete : -0.735779E-08 0.402339E-08 0.147776E-05 + Pulay + GGA : -0.154404E-01 -0.131433E-01 -0.471448E+00 + Van der Waals : -0.243391E-04 0.150706E-04 -0.201626E-03 + ---------------------------------------------------------------- + Total forces( 91) : 0.445726E-03 0.231287E-03 0.243614E-05 + atom # 92 + Hellmann-Feynman : -0.197556E-01 -0.834890E-01 -0.487734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545680E-05 0.101166E-04 -0.126902E-03 + Hartree pot. SCF incomplete : 0.148835E-07 -0.101290E-06 -0.142839E-05 + Pulay + GGA : 0.198249E-01 0.834678E-01 0.488192E+00 + Van der Waals : -0.485807E-05 0.483735E-04 0.401101E-03 + ---------------------------------------------------------------- + Total forces( 92) : 0.589969E-04 0.372480E-04 0.730472E-03 + atom # 93 + Hellmann-Feynman : 0.354619E-01 0.203285E-01 0.834736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.369921E-04 -0.232759E-04 0.326319E-03 + Hartree pot. SCF incomplete : -0.448615E-06 0.103443E-06 0.194202E-05 + Pulay + GGA : -0.330792E-01 -0.189241E-01 -0.846887E+00 + Van der Waals : -0.289833E-03 -0.170940E-03 0.287222E-03 + ---------------------------------------------------------------- + Total forces( 93) : 0.205543E-02 0.121027E-02 -0.115356E-01 + atom # 94 + Hellmann-Feynman : -0.646667E-01 -0.228449E-01 -0.509186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215162E-04 -0.268768E-04 -0.257420E-03 + Hartree pot. SCF incomplete : -0.235952E-06 -0.224612E-06 0.565973E-06 + Pulay + GGA : 0.652586E-01 0.230655E-01 0.507647E+00 + Van der Waals : 0.370335E-04 0.309748E-04 0.276834E-03 + ---------------------------------------------------------------- + Total forces( 94) : 0.607240E-03 0.224466E-03 -0.151955E-02 + atom # 95 + Hellmann-Feynman : 0.822600E-02 -0.386630E-01 0.137806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141186E-04 0.648755E-05 -0.189960E-03 + Hartree pot. SCF incomplete : -0.114175E-06 0.230646E-06 -0.526371E-06 + Pulay + GGA : -0.707705E-02 0.386829E-01 -0.141272E+00 + Van der Waals : -0.899192E-04 -0.868050E-04 0.207163E-03 + ---------------------------------------------------------------- + Total forces( 95) : 0.107303E-02 -0.602040E-04 -0.344953E-02 + atom # 96 + Hellmann-Feynman : -0.102546E+01 -0.591672E+00 -0.138181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398128E-02 -0.225569E-02 0.462523E-02 + Hartree pot. SCF incomplete : 0.441944E-06 0.265563E-06 -0.987999E-06 + Pulay + GGA : 0.103473E+01 0.596875E+00 0.138830E+02 + Van der Waals : -0.949685E-02 -0.540201E-02 -0.794703E-01 + ---------------------------------------------------------------- + Total forces( 96) : -0.420649E-02 -0.245447E-02 -0.993960E-02 + atom # 97 + Hellmann-Feynman : 0.312045E+00 -0.819762E-01 0.263124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183281E-04 -0.303050E-03 0.217576E-02 + Hartree pot. SCF incomplete : -0.113900E-05 0.486650E-06 -0.777101E-06 + Pulay + GGA : -0.307084E+00 0.817122E-01 -0.287788E+00 + Van der Waals : -0.650955E-03 -0.105324E-03 0.265109E-02 + ---------------------------------------------------------------- + Total forces( 97) : 0.428992E-02 -0.671926E-03 -0.198374E-01 + atom # 98 + Hellmann-Feynman : -0.227418E+00 -0.334832E-01 -0.202067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126762E-02 -0.156928E-02 -0.794090E-02 + Hartree pot. SCF incomplete : -0.371901E-06 0.227626E-07 -0.369970E-06 + Pulay + GGA : 0.223326E+00 0.346070E-01 0.208479E+01 + Van der Waals : -0.107525E-02 -0.780447E-03 -0.570087E-01 + ---------------------------------------------------------------- + Total forces( 98) : -0.643548E-02 -0.122597E-02 -0.835173E-03 + atom # 99 + Hellmann-Feynman : 0.952256E-01 0.892660E-01 0.199457E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201698E-03 -0.232289E-03 0.489633E-02 + Hartree pot. SCF incomplete : 0.292368E-06 -0.875762E-07 0.205125E-05 + Pulay + GGA : -0.916178E-01 -0.850340E-01 -0.200388E+01 + Van der Waals : 0.378522E-04 -0.343181E-04 0.585236E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.344422E-02 0.396536E-02 0.541170E-01 + atom # 100 + Hellmann-Feynman : 0.543710E-01 0.138498E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419522E-03 -0.500731E-03 -0.131206E-02 + Hartree pot. SCF incomplete : -0.188932E-06 0.131113E-06 0.175326E-05 + Pulay + GGA : -0.517129E-01 -0.132926E+00 -0.145222E+02 + Van der Waals : -0.409668E-06 0.700722E-04 0.885113E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.223794E-02 0.514214E-02 0.263059E-01 + atom # 101 + Hellmann-Feynman : 0.837373E-01 -0.422438E-01 -0.407529E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.791432E-05 0.173279E-04 0.407733E-04 + Hartree pot. SCF incomplete : 0.146942E-06 -0.241943E-06 0.332583E-06 + Pulay + GGA : -0.838887E-01 0.424851E-01 0.408568E-01 + Van der Waals : -0.423951E-04 0.250591E-04 -0.284999E-05 + ---------------------------------------------------------------- + Total forces( 101) : -0.201648E-03 0.283391E-03 0.142139E-03 + atom # 102 + Hellmann-Feynman : 0.363926E-01 0.599644E-01 -0.183750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.996627E-05 0.195217E-04 -0.144069E-02 + Hartree pot. SCF incomplete : -0.674400E-07 0.539499E-07 -0.129770E-05 + Pulay + GGA : -0.351660E-01 -0.565777E-01 0.153297E+00 + Van der Waals : 0.171380E-05 0.392971E-05 -0.346122E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.123824E-02 0.341018E-02 -0.353558E-01 + atom # 103 + Hellmann-Feynman : 0.816637E-02 0.632472E-01 -0.688532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295898E-04 0.189899E-04 -0.279497E-03 + Hartree pot. SCF incomplete : -0.856045E-07 0.120496E-06 -0.356804E-06 + Pulay + GGA : -0.830411E-02 -0.615645E-01 0.671105E+00 + Van der Waals : -0.103864E-04 -0.171838E-04 -0.267214E-03 + ---------------------------------------------------------------- + Total forces( 103) : -0.118620E-03 0.168457E-02 -0.179741E-01 + atom # 104 + Hellmann-Feynman : 0.572941E-01 -0.811879E-01 0.504789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.689311E-05 -0.172994E-05 0.119701E-03 + Hartree pot. SCF incomplete : 0.172334E-06 -0.224918E-06 0.154658E-06 + Pulay + GGA : -0.572614E-01 0.813838E-01 -0.505629E+00 + Van der Waals : -0.495079E-04 0.596638E-04 -0.448149E-03 + ---------------------------------------------------------------- + Total forces( 104) : -0.236197E-04 0.253655E-03 -0.116749E-02 + atom # 105 + Hellmann-Feynman : 0.195552E-01 0.710719E-02 0.471463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867807E-05 -0.436610E-05 0.203929E-03 + Hartree pot. SCF incomplete : 0.920212E-08 0.573207E-07 0.143786E-05 + Pulay + GGA : -0.191243E-01 -0.680384E-02 -0.471465E+00 + Van der Waals : 0.496507E-06 -0.274294E-04 -0.200572E-03 + ---------------------------------------------------------------- + Total forces( 105) : 0.422774E-03 0.271614E-03 0.278623E-05 + atom # 106 + Hellmann-Feynman : -0.822090E-01 0.246514E-01 -0.487706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603906E-05 -0.104338E-04 -0.126948E-03 + Hartree pot. SCF incomplete : -0.110963E-06 0.427264E-07 -0.137600E-05 + Pulay + GGA : 0.822268E-01 -0.245810E-01 0.488161E+00 + Van der Waals : 0.382251E-04 -0.266824E-04 0.402678E-03 + ---------------------------------------------------------------- + Total forces( 106) : 0.619906E-04 0.334175E-04 0.728836E-03 + atom # 107 + Hellmann-Feynman : -0.752268E-01 0.370974E-01 0.805344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334106E-04 -0.169605E-04 0.389657E-03 + Hartree pot. SCF incomplete : -0.127847E-06 0.551310E-06 0.248691E-05 + Pulay + GGA : 0.759004E-01 -0.331602E-01 -0.816983E+00 + Van der Waals : -0.115938E-03 -0.129052E-03 0.432192E-03 + ---------------------------------------------------------------- + Total forces( 107) : 0.524168E-03 0.379165E-02 -0.108148E-01 + atom # 108 + Hellmann-Feynman : -0.521030E-01 -0.445115E-01 -0.509171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334887E-04 -0.617237E-05 -0.257446E-03 + Hartree pot. SCF incomplete : -0.186321E-06 -0.412006E-07 0.537197E-06 + Pulay + GGA : 0.525849E-01 0.449223E-01 0.507634E+00 + Van der Waals : 0.471974E-04 0.165683E-04 0.272540E-03 + ---------------------------------------------------------------- + Total forces( 108) : 0.495391E-03 0.421168E-03 -0.152063E-02 + atom # 109 + Hellmann-Feynman : -0.293639E-01 0.264448E-01 0.137815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145196E-04 0.688433E-05 -0.189937E-03 + Hartree pot. SCF incomplete : -0.406185E-07 -0.589001E-06 -0.410786E-06 + Pulay + GGA : 0.299399E-01 -0.254401E-01 -0.141282E+00 + Van der Waals : -0.115034E-03 -0.363170E-04 0.205024E-03 + ---------------------------------------------------------------- + Total forces( 109) : 0.475491E-03 0.974684E-03 -0.345182E-02 + atom # 110 + Hellmann-Feynman : -0.121221E+00 -0.310576E+00 -0.146496E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205021E-02 -0.182734E-02 0.388579E-02 + Hartree pot. SCF incomplete : -0.388414E-06 -0.820530E-06 0.123646E-05 + Pulay + GGA : 0.120778E+00 0.314782E+00 0.147131E+02 + Van der Waals : -0.275223E-02 -0.697338E-02 -0.828990E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.524626E-02 -0.459628E-02 -0.155539E-01 + atom # 111 + Hellmann-Feynman : 0.851727E-01 0.310691E+00 0.263210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269033E-03 0.132863E-03 0.218375E-02 + Hartree pot. SCF incomplete : 0.169670E-06 -0.169952E-05 -0.141718E-05 + Pulay + GGA : -0.829501E-01 -0.306197E+00 -0.287855E+00 + Van der Waals : -0.414627E-03 -0.531380E-03 0.264275E-02 + ---------------------------------------------------------------- + Total forces( 111) : 0.153914E-02 0.409390E-02 -0.198202E-01 + atom # 112 + Hellmann-Feynman : -0.142893E+00 -0.180327E+00 -0.202067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199878E-02 -0.319321E-03 -0.796199E-02 + Hartree pot. SCF incomplete : 0.124521E-06 -0.138931E-06 -0.368150E-07 + Pulay + GGA : 0.141788E+00 0.176242E+00 0.208475E+01 + Van der Waals : -0.123428E-02 -0.479507E-03 -0.570032E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.433750E-02 -0.488396E-02 -0.878544E-03 + atom # 113 + Hellmann-Feynman : -0.153159E-04 0.184526E+00 0.187061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171044E-07 -0.316565E-03 0.537249E-02 + Hartree pot. SCF incomplete : 0.504713E-07 0.374017E-06 0.789804E-06 + Pulay + GGA : 0.143688E-04 -0.177942E+00 -0.188132E+01 + Van der Waals : 0.387850E-04 -0.482998E-04 0.585825E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.379055E-04 0.621962E-02 0.532507E-01 + atom # 114 + Hellmann-Feynman : 0.494541E-01 0.148390E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414160E-04 -0.690742E-03 -0.184559E-02 + Hartree pot. SCF incomplete : -0.280257E-07 -0.203064E-06 0.179239E-05 + Pulay + GGA : -0.470766E-01 -0.143143E+00 -0.144747E+02 + Van der Waals : -0.342886E-04 0.869055E-04 0.884762E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.230178E-02 0.464282E-02 0.224071E-01 + atom # 115 + Hellmann-Feynman : 0.504013E-05 0.495136E-01 -0.783648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557620E-08 -0.538994E-05 0.511119E-04 + Hartree pot. SCF incomplete : -0.124837E-06 0.193721E-06 0.181574E-06 + Pulay + GGA : -0.492167E-05 -0.496042E-01 0.781161E-01 + Van der Waals : -0.957298E-07 -0.712828E-04 0.336523E-04 + ---------------------------------------------------------------- + Total forces( 115) : -0.965313E-07 -0.167079E-03 -0.163745E-03 + atom # 116 + Hellmann-Feynman : -0.158304E-04 0.108803E+00 -0.223959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211090E-08 0.626073E-05 -0.143987E-02 + Hartree pot. SCF incomplete : -0.802622E-07 0.257120E-06 -0.119130E-05 + Pulay + GGA : 0.153118E-04 -0.105604E+00 0.193118E+00 + Van der Waals : -0.223010E-06 0.106662E-04 -0.346282E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.819772E-06 0.321551E-02 -0.357452E-01 + atom # 117 + Hellmann-Feynman : 0.917893E-02 0.728550E-01 -0.718571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141196E-05 -0.617016E-05 -0.272512E-03 + Hartree pot. SCF incomplete : -0.381960E-07 0.124112E-07 -0.188378E-06 + Pulay + GGA : -0.105548E-01 -0.716071E-01 0.699794E+00 + Van der Waals : 0.908345E-05 -0.109894E-04 -0.248615E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.136540E-02 0.123078E-02 -0.192984E-01 + atom # 118 + Hellmann-Feynman : -0.456167E-05 0.905350E-01 0.569211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484701E-08 -0.128320E-05 0.982618E-04 + Hartree pot. SCF incomplete : -0.874574E-07 0.206307E-06 0.662930E-07 + Pulay + GGA : 0.442524E-05 -0.905393E-01 -0.569038E+00 + Van der Waals : -0.348431E-07 0.341240E-05 -0.452054E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.253880E-06 -0.195197E-05 -0.181574E-03 + atom # 119 + Hellmann-Feynman : 0.147749E-08 -0.174329E-01 0.442349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513976E-08 -0.123363E-04 0.204340E-03 + Hartree pot. SCF incomplete : 0.469473E-08 0.542090E-07 0.103932E-05 + Pulay + GGA : -0.317558E-06 0.180758E-01 -0.441833E+00 + Van der Waals : -0.130301E-06 0.134781E-04 -0.242208E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.436547E-06 0.644085E-03 0.479516E-03 + atom # 120 + Hellmann-Feynman : 0.461503E-01 0.617314E-01 -0.464429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771965E-06 0.376761E-06 -0.127112E-03 + Hartree pot. SCF incomplete : -0.390234E-07 0.147459E-06 -0.123338E-05 + Pulay + GGA : -0.460581E-01 -0.618542E-01 0.465655E+00 + Van der Waals : -0.354420E-04 -0.492179E-04 0.428534E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.559567E-04 -0.171494E-03 0.152654E-02 + atom # 121 + Hellmann-Feynman : 0.349011E-05 -0.851852E-01 0.729216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361720E-08 -0.666724E-04 0.365202E-03 + Hartree pot. SCF incomplete : -0.608449E-06 -0.536385E-06 -0.434027E-06 + Pulay + GGA : -0.499845E-05 0.872230E-01 -0.735949E+00 + Van der Waals : -0.109207E-05 0.913106E-04 0.434068E-03 + ---------------------------------------------------------------- + Total forces( 121) : -0.321248E-05 0.206188E-02 -0.593392E-02 + atom # 122 + Hellmann-Feynman : 0.522642E-06 0.224768E-01 -0.493156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170141E-09 -0.635138E-05 -0.258482E-03 + Hartree pot. SCF incomplete : 0.351512E-07 0.246367E-06 0.128939E-05 + Pulay + GGA : -0.747522E-06 -0.218150E-01 0.491690E+00 + Van der Waals : 0.325880E-06 0.816420E-05 0.243743E-03 + ---------------------------------------------------------------- + Total forces( 122) : 0.135981E-06 0.663904E-03 -0.147920E-02 + atom # 123 + Hellmann-Feynman : 0.126047E+00 0.908723E-01 0.108361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158344E-04 0.206688E-04 -0.143503E-03 + Hartree pot. SCF incomplete : 0.811996E-07 -0.676344E-06 -0.212409E-05 + Pulay + GGA : -0.125930E+00 -0.895100E-01 -0.112219E+00 + Van der Waals : -0.179360E-03 -0.851634E-04 0.233724E-03 + ---------------------------------------------------------------- + Total forces( 123) : -0.465744E-04 0.129718E-02 -0.377046E-02 + atom # 124 + Hellmann-Feynman : -0.555583E-05 -0.156999E-01 -0.141323E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388802E-06 -0.181093E-03 0.627125E-02 + Hartree pot. SCF incomplete : -0.180357E-06 -0.137617E-06 -0.106157E-05 + Pulay + GGA : -0.129943E-04 0.160872E-01 0.142017E+02 + Van der Waals : 0.239368E-04 0.384371E-03 -0.884659E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.481750E-05 0.590406E-03 -0.127135E-01 + atom # 125 + Hellmann-Feynman : -0.891157E-06 -0.646473E-01 0.414025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935265E-07 -0.264974E-03 0.227925E-02 + Hartree pot. SCF incomplete : -0.607881E-06 -0.165558E-05 0.405074E-06 + Pulay + GGA : -0.448983E-05 0.682519E-01 -0.430646E+00 + Van der Waals : -0.103715E-05 -0.976733E-05 0.245391E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.711954E-05 0.332817E-02 -0.118880E-01 + atom # 126 + Hellmann-Feynman : -0.226314E-01 -0.940293E-01 -0.213629E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.880246E-03 0.296244E-03 -0.696963E-02 + Hartree pot. SCF incomplete : -0.389364E-06 0.520512E-06 -0.164037E-05 + Pulay + GGA : 0.231263E-01 0.938340E-01 0.219524E+01 + Van der Waals : -0.283897E-03 -0.406990E-04 -0.580704E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.669630E-03 0.608190E-04 -0.608383E-02 + atom # 127 + Hellmann-Feynman : -0.177265E-01 -0.101081E-01 0.193862E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113235E-04 -0.254468E-04 0.550704E-02 + Hartree pot. SCF incomplete : -0.174248E-06 -0.499360E-07 0.116960E-05 + Pulay + GGA : 0.175490E-01 0.100013E-01 -0.194538E+01 + Van der Waals : 0.187576E-04 -0.339051E-04 0.586291E-01 + ---------------------------------------------------------------- + Total forces( 127) : -0.170216E-03 -0.166224E-03 0.573819E-01 + atom # 128 + Hellmann-Feynman : -0.473063E-05 0.228671E+00 0.141707E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332525E-07 -0.177975E-03 -0.334102E-02 + Hartree pot. SCF incomplete : -0.164309E-07 0.220487E-06 0.954339E-06 + Pulay + GGA : 0.471278E-05 -0.221658E+00 -0.142411E+02 + Van der Waals : -0.407911E-04 0.497371E-04 0.884239E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.407921E-04 0.688493E-02 0.146724E-01 + atom # 129 + Hellmann-Feynman : -0.186269E+00 -0.107524E+00 -0.761929E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281422E-04 -0.157204E-04 0.484144E-04 + Hartree pot. SCF incomplete : -0.439517E-06 -0.258158E-06 0.252598E-06 + Pulay + GGA : 0.186383E+00 0.107585E+00 0.768542E-01 + Van der Waals : 0.140832E-03 0.812070E-04 0.167286E-04 + ---------------------------------------------------------------- + Total forces( 129) : 0.225590E-03 0.126514E-03 0.726664E-03 + atom # 130 + Hellmann-Feynman : 0.522921E-01 0.421711E-01 -0.144950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376465E-06 -0.945366E-07 -0.144005E-02 + Hartree pot. SCF incomplete : -0.616003E-07 -0.576852E-07 -0.940326E-06 + Pulay + GGA : -0.498888E-01 -0.410736E-01 0.119275E+00 + Van der Waals : -0.192419E-06 0.180892E-06 -0.348053E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.240345E-02 0.109754E-02 -0.305958E-01 + atom # 131 + Hellmann-Feynman : 0.475347E-05 -0.593452E-01 -0.774877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517213E-08 0.178010E-04 -0.271510E-03 + Hartree pot. SCF incomplete : 0.430887E-07 -0.515253E-08 -0.355796E-06 + Pulay + GGA : -0.379810E-05 0.586209E-01 0.757084E+00 + Van der Waals : -0.485602E-07 -0.661255E-05 -0.250301E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.944734E-06 -0.713112E-03 -0.183149E-01 + atom # 132 + Hellmann-Feynman : -0.888933E-01 -0.513016E-01 0.529900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112370E-05 -0.204903E-06 0.120086E-03 + Hartree pot. SCF incomplete : -0.831895E-07 -0.425388E-07 0.205976E-07 + Pulay + GGA : 0.890771E-01 0.514056E-01 -0.531043E+00 + Van der Waals : 0.957818E-04 0.547828E-04 -0.391821E-03 + ---------------------------------------------------------------- + Total forces( 132) : 0.278395E-03 0.158555E-03 -0.141534E-02 + atom # 133 + Hellmann-Feynman : 0.149484E-01 0.100714E-01 0.447181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142423E-04 0.129260E-04 0.207684E-03 + Hartree pot. SCF incomplete : -0.388496E-07 -0.201088E-07 0.110930E-05 + Pulay + GGA : -0.151085E-01 -0.103504E-01 -0.446738E+00 + Van der Waals : -0.374151E-04 -0.422232E-04 -0.222125E-03 + ---------------------------------------------------------------- + Total forces( 133) : -0.183289E-03 -0.308404E-03 0.430257E-03 + atom # 134 + Hellmann-Feynman : 0.387498E-05 -0.148856E+00 -0.444312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978327E-12 -0.922462E-06 -0.114477E-03 + Hartree pot. SCF incomplete : 0.812135E-07 0.382221E-07 -0.136190E-05 + Pulay + GGA : -0.387297E-05 0.148740E+00 0.444789E+00 + Van der Waals : 0.367783E-06 0.147684E-03 0.362107E-03 + ---------------------------------------------------------------- + Total forces( 134) : 0.451001E-06 0.309447E-04 0.723293E-03 + atom # 135 + Hellmann-Feynman : -0.218208E-01 -0.126145E-01 0.684341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.572221E-05 0.515081E-05 0.342267E-03 + Hartree pot. SCF incomplete : 0.274969E-06 -0.369230E-06 0.139596E-05 + Pulay + GGA : 0.220293E-01 0.127606E-01 -0.690718E+00 + Van der Waals : 0.221971E-04 0.177979E-04 0.232203E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.236652E-03 0.168657E-03 -0.580062E-02 + atom # 136 + Hellmann-Feynman : -0.677279E-01 0.602571E-01 -0.518759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202926E-04 0.858810E-05 -0.263709E-03 + Hartree pot. SCF incomplete : 0.164551E-06 0.118341E-06 0.112082E-05 + Pulay + GGA : 0.670104E-01 -0.591918E-01 0.518401E+00 + Van der Waals : 0.598114E-04 -0.445911E-04 0.267368E-03 + ---------------------------------------------------------------- + Total forces( 136) : -0.637275E-03 0.102949E-02 -0.353026E-03 + atom # 137 + Hellmann-Feynman : 0.129730E-04 -0.197125E+00 0.155907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.559258E-08 -0.230670E-04 -0.149542E-03 + Hartree pot. SCF incomplete : -0.387505E-06 -0.298326E-06 -0.112706E-05 + Pulay + GGA : -0.129093E-04 0.197700E+00 -0.158146E+00 + Van der Waals : 0.665968E-06 0.122627E-03 0.311498E-04 + ---------------------------------------------------------------- + Total forces( 137) : 0.347754E-06 0.673547E-03 -0.235756E-02 + atom # 138 + Hellmann-Feynman : 0.121991E-01 0.689199E-02 -0.143156E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177960E-03 0.146966E-03 0.564077E-02 + Hartree pot. SCF incomplete : -0.436539E-06 0.710363E-06 -0.437493E-06 + Pulay + GGA : -0.130485E-01 -0.737415E-02 0.143858E+02 + Van der Waals : 0.820894E-04 0.233857E-04 -0.887033E-01 + ---------------------------------------------------------------- + Total forces( 138) : -0.589822E-03 -0.311091E-03 -0.128357E-01 + atom # 139 + Hellmann-Feynman : 0.401298E-01 -0.116024E+00 0.245176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.949099E-04 -0.117392E-03 0.210312E-02 + Hartree pot. SCF incomplete : -0.986558E-06 -0.937754E-06 -0.414092E-06 + Pulay + GGA : -0.410708E-01 0.118021E+00 -0.258318E+00 + Van der Waals : 0.417630E-04 0.143125E-03 0.278416E-02 + ---------------------------------------------------------------- + Total forces( 139) : -0.805277E-03 0.202165E-02 -0.825471E-02 + atom # 140 + Hellmann-Feynman : 0.651793E-04 -0.882792E-01 -0.189581E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376436E-06 -0.113798E-03 -0.643581E-02 + Hartree pot. SCF incomplete : -0.296635E-06 0.649992E-06 0.761118E-06 + Pulay + GGA : -0.341638E-04 0.896039E-01 0.195369E+01 + Van der Waals : -0.427481E-04 0.205191E-03 -0.581219E-01 + ---------------------------------------------------------------- + Total forces( 140) : -0.116527E-04 0.141679E-02 -0.667859E-02 + atom # 141 + Hellmann-Feynman : 0.159639E+00 -0.920050E-01 0.187061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258078E-03 0.130136E-03 0.537251E-02 + Hartree pot. SCF incomplete : 0.307933E-06 -0.149142E-06 0.939655E-06 + Pulay + GGA : -0.153936E+00 0.887096E-01 -0.188132E+01 + Van der Waals : 0.166572E-04 -0.101360E-04 0.585821E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.546218E-02 -0.317564E-02 0.532519E-01 + atom # 142 + Hellmann-Feynman : 0.197878E+00 -0.114122E+00 0.141706E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118879E-03 0.274619E-04 -0.334120E-02 + Hartree pot. SCF incomplete : 0.203229E-06 -0.658720E-07 0.991217E-06 + Pulay + GGA : -0.191809E+00 0.110614E+00 -0.142410E+02 + Van der Waals : -0.162601E-04 0.907747E-05 0.884244E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.593418E-02 -0.347161E-02 0.146663E-01 + atom # 143 + Hellmann-Feynman : 0.429009E-01 -0.247616E-01 -0.783743E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515559E-05 0.365159E-05 0.510928E-04 + Hartree pot. SCF incomplete : 0.695538E-07 -0.116783E-06 0.191022E-06 + Pulay + GGA : -0.429767E-01 0.248020E-01 0.781242E-01 + Van der Waals : -0.630689E-04 0.357983E-04 0.332370E-04 + ---------------------------------------------------------------- + Total forces( 143) : -0.144006E-03 0.797558E-04 -0.165620E-03 + atom # 144 + Hellmann-Feynman : 0.626778E-01 0.242411E-01 -0.144952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225372E-06 0.221775E-06 -0.144003E-02 + Hartree pot. SCF incomplete : -0.438891E-07 -0.244116E-07 -0.999825E-06 + Pulay + GGA : -0.604879E-01 -0.227695E-01 0.119278E+00 + Van der Waals : -0.156880E-06 -0.968458E-07 -0.348168E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.218996E-02 0.147165E-02 -0.305970E-01 + atom # 145 + Hellmann-Feynman : -0.514178E-01 0.296496E-01 -0.774890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154286E-04 -0.883531E-05 -0.271394E-03 + Hartree pot. SCF incomplete : 0.193377E-08 -0.443332E-07 -0.423515E-06 + Pulay + GGA : 0.508170E-01 -0.293346E-01 0.757096E+00 + Van der Waals : -0.737483E-05 0.195278E-05 -0.251198E-03 + ---------------------------------------------------------------- + Total forces( 145) : -0.592787E-03 0.308079E-03 -0.183170E-01 + atom # 146 + Hellmann-Feynman : 0.784499E-01 -0.452649E-01 0.569226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116391E-05 0.643221E-06 0.985558E-04 + Hartree pot. SCF incomplete : 0.998519E-07 -0.110551E-06 0.349414E-06 + Pulay + GGA : -0.784543E-01 0.452708E-01 -0.569056E+00 + Van der Waals : 0.452816E-05 -0.813224E-06 -0.453399E-03 + ---------------------------------------------------------------- + Total forces( 146) : -0.943144E-06 0.561801E-05 -0.184053E-03 + atom # 147 + Hellmann-Feynman : 0.162259E-01 0.795660E-02 0.447194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180016E-04 0.638675E-05 0.207632E-03 + Hartree pot. SCF incomplete : 0.631180E-07 -0.434028E-07 0.116238E-05 + Pulay + GGA : -0.165468E-01 -0.795513E-02 -0.446749E+00 + Van der Waals : -0.544527E-04 -0.113125E-04 -0.222049E-03 + ---------------------------------------------------------------- + Total forces( 147) : -0.357343E-03 -0.349416E-05 0.431243E-03 + atom # 148 + Hellmann-Feynman : -0.128965E+00 0.744771E-01 -0.444313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.632796E-06 0.128135E-07 -0.114317E-03 + Hartree pot. SCF incomplete : 0.156647E-07 -0.455301E-08 -0.138866E-05 + Pulay + GGA : 0.128864E+00 -0.744179E-01 0.444790E+00 + Van der Waals : 0.127392E-03 -0.737481E-04 0.363461E-03 + ---------------------------------------------------------------- + Total forces( 148) : 0.251081E-04 -0.144904E-04 0.725284E-03 + atom # 149 + Hellmann-Feynman : -0.737797E-01 0.425654E-01 0.729210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.609616E-04 0.357570E-04 0.363853E-03 + Hartree pot. SCF incomplete : -0.913965E-06 0.354057E-06 0.113710E-05 + Pulay + GGA : 0.755291E-01 -0.435538E-01 -0.735945E+00 + Van der Waals : 0.900316E-04 -0.341237E-04 0.453404E-03 + ---------------------------------------------------------------- + Total forces( 149) : 0.177757E-02 -0.986462E-03 -0.591687E-02 + atom # 150 + Hellmann-Feynman : 0.183455E-01 -0.886946E-01 -0.518785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178026E-04 0.129452E-04 -0.263689E-03 + Hartree pot. SCF incomplete : 0.171559E-06 -0.296524E-06 0.831406E-06 + Pulay + GGA : -0.177874E-01 0.875490E-01 0.518431E+00 + Van der Waals : 0.206290E-05 0.722372E-04 0.265860E-03 + ---------------------------------------------------------------- + Total forces( 150) : 0.578153E-03 -0.106076E-02 -0.351661E-03 + atom # 151 + Hellmann-Feynman : -0.170717E+00 0.986250E-01 0.155902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200483E-04 0.111521E-04 -0.149910E-03 + Hartree pot. SCF incomplete : -0.901957E-06 0.595591E-06 -0.234195E-05 + Pulay + GGA : 0.171206E+00 -0.988925E-01 -0.158138E+00 + Van der Waals : 0.110473E-03 -0.503761E-04 0.382682E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.578423E-03 -0.306083E-03 -0.235037E-02 + atom # 152 + Hellmann-Feynman : -0.133419E-01 0.758121E-02 -0.141321E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208002E-03 0.161383E-03 0.627704E-02 + Hartree pot. SCF incomplete : -0.656301E-07 -0.272702E-06 -0.728300E-07 + Pulay + GGA : 0.136353E-01 -0.775272E-02 0.142016E+02 + Van der Waals : 0.384486E-03 -0.227550E-03 -0.884961E-01 + ---------------------------------------------------------------- + Total forces( 152) : 0.469778E-03 -0.237948E-03 -0.127109E-01 + atom # 153 + Hellmann-Feynman : -0.803129E-01 0.926364E-01 0.245173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560484E-04 0.143915E-03 0.210275E-02 + Hartree pot. SCF incomplete : -0.211882E-05 -0.765190E-06 -0.520275E-07 + Pulay + GGA : 0.815428E-01 -0.944027E-01 -0.258320E+00 + Van der Waals : 0.154057E-03 -0.960379E-05 0.279126E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.132574E-02 -0.163278E-02 -0.825304E-02 + atom # 154 + Hellmann-Feynman : -0.761708E-01 0.438312E-01 -0.189579E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119701E-03 0.847207E-04 -0.643811E-02 + Hartree pot. SCF incomplete : 0.940176E-06 -0.132223E-05 -0.187815E-05 + Pulay + GGA : 0.773666E-01 -0.445107E-01 0.195368E+01 + Van der Waals : 0.106216E-03 -0.476792E-04 -0.581274E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.118322E-02 -0.643790E-03 -0.667865E-02 + atom # 155 + Hellmann-Feynman : 0.124792E+00 0.380874E-01 0.199454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285639E-03 -0.867384E-04 0.489653E-02 + Hartree pot. SCF incomplete : 0.214866E-07 0.268007E-06 0.212464E-05 + Pulay + GGA : -0.119320E+00 -0.370833E-01 -0.200385E+01 + Van der Waals : 0.295144E-04 -0.194263E-04 0.585233E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.521549E-02 0.898190E-03 0.541153E-01 + atom # 156 + Hellmann-Feynman : 0.153182E+00 -0.312718E-01 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.583789E-03 0.248100E-03 -0.184599E-02 + Hartree pot. SCF incomplete : -0.252039E-06 0.159670E-07 0.205071E-05 + Pulay + GGA : -0.147452E+00 0.307052E-01 -0.144747E+02 + Van der Waals : 0.210634E-04 -0.602772E-05 0.884778E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.516705E-02 -0.324497E-03 0.224071E-01 + atom # 157 + Hellmann-Feynman : 0.525284E-02 0.936507E-01 -0.407182E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105856E-04 -0.147171E-04 0.407796E-04 + Hartree pot. SCF incomplete : -0.146934E-06 0.243992E-06 0.392708E-06 + Pulay + GGA : -0.511544E-02 -0.939076E-01 0.408242E-01 + Van der Waals : -0.606622E-06 -0.500855E-04 -0.359034E-05 + ---------------------------------------------------------------- + Total forces( 157) : 0.147225E-03 -0.321492E-03 0.143547E-03 + atom # 158 + Hellmann-Feynman : 0.942016E-01 -0.543846E-01 -0.223941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552208E-05 -0.330497E-05 -0.143977E-02 + Hartree pot. SCF incomplete : 0.110740E-06 -0.197599E-06 -0.123681E-05 + Pulay + GGA : -0.913937E-01 0.527211E-01 0.193102E+00 + Van der Waals : 0.831181E-05 -0.508207E-05 -0.346421E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.282184E-02 -0.167214E-02 -0.357448E-01 + atom # 159 + Hellmann-Feynman : 0.677063E-01 -0.285441E-01 -0.718558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454666E-05 0.448061E-05 -0.272376E-03 + Hartree pot. SCF incomplete : -0.203393E-07 -0.346484E-07 -0.330551E-06 + Pulay + GGA : -0.672864E-01 0.266814E-01 0.699783E+00 + Van der Waals : -0.629843E-05 0.132799E-04 -0.248922E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.409070E-03 -0.184494E-02 -0.192969E-01 + atom # 160 + Hellmann-Feynman : -0.416816E-01 0.902161E-01 0.504807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504973E-05 -0.515885E-05 0.119927E-03 + Hartree pot. SCF incomplete : -0.869734E-07 0.231605E-06 0.500951E-06 + Pulay + GGA : 0.418672E-01 -0.902846E-01 -0.505645E+00 + Van der Waals : 0.263862E-04 -0.746142E-04 -0.447012E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.206865E-03 -0.148054E-03 -0.116484E-02 + atom # 161 + Hellmann-Feynman : -0.150751E-01 0.867586E-02 0.442336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109180E-04 0.665834E-05 0.204414E-03 + Hartree pot. SCF incomplete : -0.293502E-07 -0.729752E-07 0.110378E-05 + Pulay + GGA : 0.156335E-01 -0.899922E-02 -0.441821E+00 + Van der Waals : 0.117198E-04 -0.719076E-05 -0.243841E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.559079E-03 -0.323964E-03 0.477563E-03 + atom # 162 + Hellmann-Feynman : 0.765414E-01 0.907739E-02 -0.464426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.901798E-07 -0.104516E-05 -0.127018E-03 + Hartree pot. SCF incomplete : 0.719416E-07 -0.110108E-06 -0.138083E-05 + Pulay + GGA : -0.766022E-01 -0.893567E-02 0.465652E+00 + Van der Waals : -0.588092E-04 -0.812450E-05 0.428709E-03 + ---------------------------------------------------------------- + Total forces( 162) : -0.119459E-03 0.132446E-03 0.152633E-02 + atom # 163 + Hellmann-Feynman : -0.531559E-02 -0.837705E-01 0.805334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337527E-04 -0.201853E-04 0.387641E-03 + Hartree pot. SCF incomplete : -0.382570E-06 -0.495260E-06 0.165764E-05 + Pulay + GGA : 0.905289E-02 0.824241E-01 -0.816973E+00 + Van der Waals : -0.164039E-03 -0.405823E-04 0.444892E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.353912E-02 -0.140771E-02 -0.108048E-01 + atom # 164 + Hellmann-Feynman : 0.195334E-01 -0.112521E-01 -0.493150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497868E-05 0.255000E-05 -0.258233E-03 + Hartree pot. SCF incomplete : -0.145122E-06 0.567956E-07 0.464308E-06 + Pulay + GGA : -0.189612E-01 0.109215E-01 0.491686E+00 + Van der Waals : 0.727655E-05 0.528295E-05 0.243941E-03 + ---------------------------------------------------------------- + Total forces( 164) : 0.574337E-03 -0.322726E-03 -0.147794E-02 + atom # 165 + Hellmann-Feynman : 0.141802E+00 0.636549E-01 0.108334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255251E-04 0.233637E-05 -0.144115E-03 + Hartree pot. SCF incomplete : -0.595491E-06 -0.501315E-06 -0.137184E-05 + Pulay + GGA : -0.140569E+00 -0.642155E-01 -0.112195E+00 + Van der Waals : -0.159660E-03 -0.114143E-03 0.238857E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.109848E-02 -0.672902E-03 -0.376723E-02 + atom # 166 + Hellmann-Feynman : -0.329301E+00 0.500303E-01 -0.146497E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260089E-02 -0.836428E-03 0.383087E-02 + Hartree pot. SCF incomplete : -0.163339E-06 -0.155324E-06 -0.280638E-06 + Pulay + GGA : 0.332619E+00 -0.524416E-01 0.147131E+02 + Van der Waals : -0.724601E-02 0.101471E-02 -0.830415E-01 + ---------------------------------------------------------------- + Total forces( 166) : -0.652848E-02 -0.223312E-02 -0.158038E-01 + atom # 167 + Hellmann-Feynman : -0.559898E-01 0.321962E-01 0.414097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233638E-03 0.135901E-03 0.227500E-02 + Hartree pot. SCF incomplete : -0.153553E-05 0.776760E-06 -0.198616E-06 + Pulay + GGA : 0.590883E-01 -0.339705E-01 -0.430749E+00 + Van der Waals : 0.208736E-04 0.219158E-04 0.247454E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.288420E-02 -0.161570E-02 -0.119028E-01 + atom # 168 + Hellmann-Feynman : -0.925943E-01 0.271126E-01 -0.213636E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215009E-03 -0.873434E-03 -0.696001E-02 + Hartree pot. SCF incomplete : 0.130178E-05 0.209690E-06 -0.144388E-05 + Pulay + GGA : 0.927485E-01 -0.266158E-01 0.219532E+01 + Van der Waals : -0.223495E-03 -0.174505E-03 -0.580879E-01 + ---------------------------------------------------------------- + Total forces( 168) : -0.282998E-03 -0.550987E-03 -0.608648E-02 + atom # 169 + Hellmann-Feynman : 0.697196E-01 -0.251936E-01 0.191873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.253279E-03 -0.240850E-03 0.522844E-02 + Hartree pot. SCF incomplete : 0.157394E-06 -0.108341E-06 0.159797E-05 + Pulay + GGA : -0.665852E-01 0.254182E-01 -0.192883E+01 + Van der Waals : 0.326382E-04 -0.989603E-05 0.585696E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.291390E-02 -0.263181E-04 0.536983E-01 + atom # 170 + Hellmann-Feynman : 0.157879E+00 0.753050E-02 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334634E-03 -0.589151E-04 -0.265182E-02 + Hartree pot. SCF incomplete : 0.129939E-07 0.191796E-08 0.121428E-05 + Pulay + GGA : -0.152634E+00 -0.679056E-02 -0.142896E+02 + Van der Waals : -0.788575E-05 0.146586E-04 0.884541E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.490254E-02 0.695686E-03 0.148376E-01 + atom # 171 + Hellmann-Feynman : -0.505388E-02 -0.100887E+00 -0.151150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141689E-05 -0.255144E-05 0.316278E-04 + Hartree pot. SCF incomplete : -0.485161E-08 -0.121369E-06 0.909776E-07 + Pulay + GGA : 0.516399E-02 0.101384E+00 0.151662E+00 + Van der Waals : -0.544571E-05 0.476155E-04 0.107650E-03 + ---------------------------------------------------------------- + Total forces( 171) : 0.106073E-03 0.541734E-03 0.650925E-03 + atom # 172 + Hellmann-Feynman : 0.337667E-01 0.258225E-02 -0.220753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205152E-04 0.143228E-04 -0.142333E-02 + Hartree pot. SCF incomplete : -0.262440E-07 0.546810E-07 -0.127819E-05 + Pulay + GGA : -0.328103E-01 -0.155191E-02 0.190508E+00 + Van der Waals : 0.723916E-05 -0.348371E-05 -0.346825E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.984130E-03 0.104123E-02 -0.351384E-01 + atom # 173 + Hellmann-Feynman : -0.150246E-01 -0.290424E-01 -0.679895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.320754E-05 0.189325E-05 -0.264857E-03 + Hartree pot. SCF incomplete : -0.232710E-07 0.448675E-07 -0.284130E-06 + Pulay + GGA : 0.145972E-01 0.275506E-01 0.663558E+00 + Van der Waals : -0.327249E-05 -0.244968E-04 -0.295914E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.427485E-03 -0.151438E-02 -0.168980E-01 + atom # 174 + Hellmann-Feynman : 0.427587E-02 -0.666289E-01 0.427749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588682E-06 0.132975E-05 0.114055E-03 + Hartree pot. SCF incomplete : -0.483770E-07 -0.175098E-08 0.373495E-06 + Pulay + GGA : -0.401874E-02 0.667063E-01 -0.427742E+00 + Van der Waals : -0.320616E-04 0.168189E-04 -0.350278E-03 + ---------------------------------------------------------------- + Total forces( 174) : 0.224436E-03 0.955159E-04 -0.228923E-03 + atom # 175 + Hellmann-Feynman : -0.170365E-01 -0.244734E-02 0.438690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108204E-04 0.163690E-04 0.179058E-03 + Hartree pot. SCF incomplete : 0.701950E-07 -0.329989E-07 0.134732E-05 + Pulay + GGA : 0.169221E-01 0.215282E-02 -0.438557E+00 + Van der Waals : -0.687543E-05 -0.878035E-04 -0.158827E-03 + ---------------------------------------------------------------- + Total forces( 175) : -0.131981E-03 -0.365984E-03 0.155155E-03 + atom # 176 + Hellmann-Feynman : -0.695533E-01 -0.387140E-01 -0.409289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436741E-05 -0.255916E-05 -0.120241E-03 + Hartree pot. SCF incomplete : -0.598499E-07 0.162286E-06 -0.123617E-05 + Pulay + GGA : 0.696518E-01 0.386409E-01 0.409693E+00 + Van der Waals : 0.390265E-04 0.248208E-04 0.345337E-03 + ---------------------------------------------------------------- + Total forces( 176) : 0.133038E-03 -0.506461E-04 0.628311E-03 + atom # 177 + Hellmann-Feynman : -0.643718E-01 -0.286599E-01 0.781657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.364032E-04 -0.160674E-04 0.217836E-03 + Hartree pot. SCF incomplete : 0.946162E-06 -0.499173E-06 0.324554E-05 + Pulay + GGA : 0.635422E-01 0.288540E-01 -0.783742E+00 + Van der Waals : -0.186218E-03 -0.122929E-03 0.443717E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.978444E-03 0.546510E-04 -0.141978E-02 + atom # 178 + Hellmann-Feynman : 0.629807E-01 -0.187163E-01 -0.476070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158594E-05 0.320993E-05 -0.227932E-03 + Hartree pot. SCF incomplete : 0.278442E-06 0.144094E-07 0.831209E-06 + Pulay + GGA : -0.626317E-01 0.184066E-01 0.475401E+00 + Van der Waals : -0.124777E-03 -0.114668E-03 0.226825E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.222898E-03 -0.421137E-03 -0.668956E-03 + atom # 179 + Hellmann-Feynman : -0.366237E-01 -0.304438E-01 0.191974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393577E-05 -0.256035E-04 -0.185005E-03 + Hartree pot. SCF incomplete : -0.137852E-06 0.557677E-06 -0.111904E-05 + Pulay + GGA : 0.364754E-01 0.308736E-01 -0.191404E+00 + Van der Waals : -0.143141E-04 -0.423934E-04 0.567547E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.158868E-03 0.362454E-03 0.440592E-03 + atom # 180 + Hellmann-Feynman : -0.840346E-01 -0.736319E-01 -0.142659E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895933E-04 -0.199258E-02 0.902009E-02 + Hartree pot. SCF incomplete : -0.142614E-06 0.909069E-06 0.934373E-06 + Pulay + GGA : 0.794010E-01 0.746216E-01 0.143334E+02 + Van der Waals : -0.490293E-03 -0.153789E-03 -0.877992E-01 + ---------------------------------------------------------------- + Total forces( 180) : -0.521368E-02 -0.115573E-02 -0.112764E-01 + atom # 181 + Hellmann-Feynman : -0.161347E+00 0.293297E-01 0.286413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608756E-04 -0.628969E-05 0.180858E-02 + Hartree pot. SCF incomplete : -0.117933E-05 0.539828E-06 -0.210108E-06 + Pulay + GGA : 0.160648E+00 -0.283573E-01 -0.295776E+00 + Van der Waals : -0.115727E-03 -0.337112E-03 0.262767E-02 + ---------------------------------------------------------------- + Total forces( 181) : -0.754235E-03 0.629546E-03 -0.492646E-02 + atom # 182 + Hellmann-Feynman : 0.146727E-01 -0.138153E-01 -0.192673E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.982185E-04 -0.736649E-03 -0.657088E-02 + Hartree pot. SCF incomplete : -0.304596E-06 0.957334E-06 0.919428E-07 + Pulay + GGA : -0.166407E-01 0.158280E-01 0.198769E+01 + Van der Waals : -0.318531E-04 -0.158981E-03 -0.582036E-01 + ---------------------------------------------------------------- + Total forces( 182) : -0.209837E-02 0.111798E-02 -0.381272E-02 + atom # 183 + Hellmann-Feynman : 0.129106E-01 0.731964E-01 0.191876E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319048E-03 -0.126998E-03 0.522828E-02 + Hartree pot. SCF incomplete : -0.885000E-07 0.121392E-06 0.157004E-05 + Pulay + GGA : -0.111458E-01 -0.705989E-01 -0.192886E+01 + Van der Waals : 0.478484E-04 -0.362178E-04 0.585709E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.149347E-02 0.243437E-02 0.537002E-01 + atom # 184 + Hellmann-Feynman : 0.717511E-01 0.415351E-01 0.144999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.390302E-03 -0.265931E-03 -0.204262E-02 + Hartree pot. SCF incomplete : -0.756904E-07 -0.217369E-07 0.181558E-05 + Pulay + GGA : -0.685042E-01 -0.396585E-01 -0.145604E+02 + Van der Waals : -0.512312E-06 0.418222E-04 0.884626E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.285599E-02 0.165239E-02 0.258561E-01 + atom # 185 + Hellmann-Feynman : -0.899190E-01 0.460725E-01 -0.151183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217369E-05 0.347549E-05 0.317373E-04 + Hartree pot. SCF incomplete : -0.114687E-06 0.302510E-07 0.103036E-06 + Pulay + GGA : 0.904075E-01 -0.462318E-01 0.151694E+00 + Van der Waals : 0.381477E-04 -0.262515E-04 0.108349E-03 + ---------------------------------------------------------------- + Total forces( 185) : 0.524403E-03 -0.182133E-03 0.651602E-03 + atom # 186 + Hellmann-Feynman : 0.526634E-02 0.300226E-02 -0.149870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203019E-04 0.115853E-04 -0.142840E-02 + Hartree pot. SCF incomplete : 0.933235E-07 0.308376E-07 -0.123484E-05 + Pulay + GGA : -0.486856E-02 -0.281692E-02 0.123967E+00 + Van der Waals : 0.620782E-05 0.336035E-05 -0.346286E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.424379E-03 0.200316E-03 -0.307957E-01 + atom # 187 + Hellmann-Feynman : -0.373886E-01 -0.216133E-01 -0.674648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178530E-04 -0.102602E-04 -0.278907E-03 + Hartree pot. SCF incomplete : 0.435022E-07 0.897946E-07 -0.293639E-06 + Pulay + GGA : 0.365407E-01 0.210931E-01 0.655931E+00 + Van der Waals : 0.163366E-04 0.938702E-05 -0.299055E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.849388E-03 -0.520994E-03 -0.192951E-01 + atom # 188 + Hellmann-Feynman : -0.555525E-01 0.369809E-01 0.427758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.914268E-06 -0.144052E-05 0.114253E-03 + Hartree pot. SCF incomplete : 0.111833E-07 -0.596190E-08 0.196451E-06 + Pulay + GGA : 0.557484E-01 -0.367994E-01 -0.427749E+00 + Van der Waals : -0.317397E-05 -0.335405E-04 -0.349299E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.193663E-03 0.146445E-03 -0.225561E-03 + atom # 189 + Hellmann-Feynman : -0.440914E-01 -0.254852E-01 0.487595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136267E-04 -0.768482E-05 0.200432E-03 + Hartree pot. SCF incomplete : 0.369461E-08 -0.874379E-08 0.141828E-05 + Pulay + GGA : 0.443713E-01 0.256443E-01 -0.487106E+00 + Van der Waals : -0.328002E-04 -0.173077E-04 -0.223004E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.233438E-03 0.134089E-03 0.467822E-03 + atom # 190 + Hellmann-Feynman : 0.134869E-01 0.775357E-02 -0.383417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140245E-04 -0.835675E-05 -0.112389E-03 + Hartree pot. SCF incomplete : 0.123818E-06 0.318925E-07 -0.124872E-05 + Pulay + GGA : -0.133573E-01 -0.767918E-02 0.384358E+00 + Van der Waals : -0.353569E-04 -0.190968E-04 0.352176E-03 + ---------------------------------------------------------------- + Total forces( 190) : 0.804132E-04 0.469709E-04 0.117868E-02 + atom # 191 + Hellmann-Feynman : -0.570013E-01 -0.413701E-01 0.781658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429421E-05 0.391001E-04 0.218640E-03 + Hartree pot. SCF incomplete : -0.316284E-06 0.124897E-05 0.302339E-05 + Pulay + GGA : 0.567254E-01 0.405935E-01 -0.783748E+00 + Van der Waals : -0.193642E-03 -0.986313E-04 0.443030E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.465543E-03 -0.834820E-03 -0.142494E-02 + atom # 192 + Hellmann-Feynman : 0.180568E-01 0.103928E-01 -0.491359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190270E-04 0.982869E-05 -0.224116E-03 + Hartree pot. SCF incomplete : 0.996118E-07 -0.117806E-07 0.528386E-06 + Pulay + GGA : -0.178173E-01 -0.102516E-01 0.490658E+00 + Van der Waals : -0.129676E-03 -0.736642E-04 0.272842E-03 + ---------------------------------------------------------------- + Total forces( 192) : 0.128938E-03 0.773357E-04 -0.652500E-03 + atom # 193 + Hellmann-Feynman : -0.371736E-01 -0.214515E-01 0.101848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156150E-04 -0.101619E-04 -0.227100E-03 + Hartree pot. SCF incomplete : -0.884110E-07 -0.716960E-07 -0.706186E-06 + Pulay + GGA : 0.369819E-01 0.213545E-01 -0.101594E+00 + Van der Waals : -0.648885E-05 -0.181488E-05 0.152042E-03 + ---------------------------------------------------------------- + Total forces( 193) : -0.213880E-03 -0.109032E-03 0.178603E-03 + atom # 194 + Hellmann-Feynman : -0.105794E+00 -0.361479E-01 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180052E-02 0.986282E-03 0.901745E-02 + Hartree pot. SCF incomplete : 0.250328E-06 -0.780194E-06 0.774306E-06 + Pulay + GGA : 0.104354E+00 0.316838E-01 0.143335E+02 + Van der Waals : -0.367475E-03 -0.447297E-03 -0.877658E-01 + ---------------------------------------------------------------- + Total forces( 194) : -0.360823E-02 -0.392597E-02 -0.112770E-01 + atom # 195 + Hellmann-Feynman : -0.112077E+00 -0.646880E-01 0.250762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.313946E-03 0.178959E-03 0.170108E-02 + Hartree pot. SCF incomplete : 0.373360E-06 -0.126776E-05 -0.107898E-05 + Pulay + GGA : 0.109474E+00 0.632351E-01 -0.258452E+00 + Van der Waals : -0.386820E-03 -0.225171E-03 0.275316E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.267579E-02 -0.150038E-02 -0.323689E-02 + atom # 196 + Hellmann-Feynman : -0.504251E-01 -0.293363E-01 -0.184286E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113323E-02 -0.634929E-03 -0.741333E-02 + Hartree pot. SCF incomplete : 0.732743E-06 -0.147737E-06 -0.481014E-07 + Pulay + GGA : 0.501657E-01 0.291565E-01 0.190402E+01 + Van der Waals : 0.952765E-04 0.102100E-03 -0.583623E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.129657E-02 -0.712809E-03 -0.461759E-02 + atom # 197 + Hellmann-Feynman : -0.213572E-01 0.270470E-01 0.193934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222959E-03 -0.692217E-04 0.529324E-02 + Hartree pot. SCF incomplete : 0.445251E-07 0.108104E-06 0.127768E-05 + Pulay + GGA : 0.209791E-01 -0.261110E-01 -0.194694E+01 + Van der Waals : 0.426497E-04 -0.356518E-04 0.586000E-01 + ---------------------------------------------------------------- + Total forces( 197) : -0.558361E-03 0.831271E-03 0.563006E-01 + atom # 198 + Hellmann-Feynman : 0.853531E-01 0.133072E+00 0.142184E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182985E-03 -0.321626E-03 -0.265171E-02 + Hartree pot. SCF incomplete : 0.184313E-06 0.393230E-07 0.123123E-05 + Pulay + GGA : -0.820932E-01 -0.128900E+00 -0.142894E+02 + Van der Waals : -0.290351E-04 0.497519E-04 0.884522E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.304808E-02 0.390015E-02 0.148315E-01 + atom # 199 + Hellmann-Feynman : -0.815364E-01 -0.316856E-01 -0.835659E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322649E-05 0.472599E-05 0.484918E-04 + Hartree pot. SCF incomplete : -0.907395E-07 -0.233492E-07 0.117786E-07 + Pulay + GGA : 0.816465E-01 0.317144E-01 0.839306E-01 + Van der Waals : 0.782828E-04 0.233504E-04 -0.246758E-04 + ---------------------------------------------------------------- + Total forces( 199) : 0.185102E-03 0.567791E-04 0.388535E-03 + atom # 200 + Hellmann-Feynman : 0.191023E-01 0.280111E-01 -0.220691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226869E-04 0.103739E-04 -0.142345E-02 + Hartree pot. SCF incomplete : 0.136273E-07 -0.306599E-07 -0.134065E-05 + Pulay + GGA : -0.176959E-01 -0.277596E-01 0.190446E+00 + Van der Waals : 0.721370E-06 0.779572E-05 -0.346790E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.142979E-02 0.269646E-03 -0.351374E-01 + atom # 201 + Hellmann-Feynman : -0.326438E-01 0.148247E-02 -0.679874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328016E-05 0.174362E-05 -0.264972E-03 + Hartree pot. SCF incomplete : 0.274391E-07 -0.239849E-07 -0.229021E-06 + Pulay + GGA : 0.311653E-01 -0.115321E-02 0.663538E+00 + Van der Waals : -0.237746E-04 0.106530E-04 -0.293946E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.149902E-02 0.341625E-03 -0.168954E-01 + atom # 202 + Hellmann-Feynman : -0.574608E-01 0.144808E-01 0.545303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357268E-05 0.175983E-04 0.941234E-04 + Hartree pot. SCF incomplete : -0.172985E-06 -0.111788E-06 -0.288056E-07 + Pulay + GGA : 0.579244E-01 -0.140579E-01 -0.545379E+00 + Van der Waals : -0.465025E-05 -0.436926E-05 -0.444834E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.462351E-03 0.435969E-03 -0.427207E-03 + atom # 203 + Hellmann-Feynman : -0.106524E-01 -0.135342E-01 0.438679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832134E-05 -0.171030E-04 0.178368E-03 + Hartree pot. SCF incomplete : 0.254833E-09 0.162767E-06 0.125976E-05 + Pulay + GGA : 0.103396E-01 0.135806E-01 -0.438547E+00 + Van der Waals : -0.784798E-04 0.390044E-04 -0.158974E-03 + ---------------------------------------------------------------- + Total forces( 203) : -0.383045E-03 0.684332E-04 0.153308E-03 + atom # 204 + Hellmann-Feynman : -0.683388E-01 -0.408101E-01 -0.409266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418053E-05 -0.308138E-05 -0.120050E-03 + Hartree pot. SCF incomplete : 0.124245E-06 -0.946230E-07 -0.109429E-05 + Pulay + GGA : 0.683243E-01 0.409342E-01 0.409671E+00 + Van der Waals : 0.402483E-04 0.210648E-04 0.345512E-03 + ---------------------------------------------------------------- + Total forces( 204) : 0.217097E-04 0.142033E-03 0.630102E-03 + atom # 205 + Hellmann-Feynman : -0.764527E-01 -0.112961E+00 0.618988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532791E-05 -0.319514E-06 0.242971E-03 + Hartree pot. SCF incomplete : 0.227518E-06 0.147162E-06 0.204711E-06 + Pulay + GGA : 0.770090E-01 0.113039E+00 -0.621839E+00 + Van der Waals : -0.398426E-04 0.126217E-03 0.467985E-03 + ---------------------------------------------------------------- + Total forces( 205) : 0.511311E-03 0.203721E-03 -0.214009E-02 + atom # 206 + Hellmann-Feynman : 0.152771E-01 0.638753E-01 -0.476096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288635E-05 -0.438753E-05 -0.228267E-03 + Hartree pot. SCF incomplete : -0.497649E-07 0.613279E-06 0.113712E-05 + Pulay + GGA : -0.153769E-01 -0.634125E-01 0.475431E+00 + Van der Waals : -0.158534E-03 -0.519464E-04 0.223006E-03 + ---------------------------------------------------------------- + Total forces( 206) : -0.255445E-03 0.407082E-03 -0.669069E-03 + atom # 207 + Hellmann-Feynman : -0.447385E-01 -0.163936E-01 0.191975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196406E-04 0.146718E-04 -0.184274E-03 + Hartree pot. SCF incomplete : 0.691410E-06 -0.501943E-06 -0.150003E-05 + Pulay + GGA : 0.450233E-01 0.160749E-01 -0.191405E+00 + Van der Waals : -0.371048E-04 0.397623E-05 0.562065E-04 + ---------------------------------------------------------------- + Total forces( 207) : 0.228692E-03 -0.300545E-03 0.440218E-03 + atom # 208 + Hellmann-Feynman : -0.229611E-01 -0.127917E+00 -0.141930E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518151E-04 -0.568269E-03 0.605374E-02 + Hartree pot. SCF incomplete : -0.147753E-06 -0.685220E-06 -0.434305E-06 + Pulay + GGA : 0.228828E-01 0.128417E+00 0.142630E+02 + Van der Waals : 0.102984E-03 0.460716E-03 -0.884770E-01 + ---------------------------------------------------------------- + Total forces( 208) : -0.273364E-04 0.391406E-03 -0.124005E-01 + atom # 209 + Hellmann-Feynman : -0.553856E-01 -0.154251E+00 0.286370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246446E-04 0.530666E-04 0.180685E-02 + Hartree pot. SCF incomplete : 0.709489E-06 -0.258314E-05 0.402194E-06 + Pulay + GGA : 0.558250E-01 0.153217E+00 -0.295728E+00 + Van der Waals : -0.323480E-03 0.657404E-04 0.262530E-02 + ---------------------------------------------------------------- + Total forces( 209) : 0.141247E-03 -0.917195E-03 -0.492504E-02 + atom # 210 + Hellmann-Feynman : -0.455039E-02 0.194300E-01 -0.192668E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.704686E-03 0.304980E-03 -0.657930E-02 + Hartree pot. SCF incomplete : -0.558915E-06 -0.176773E-06 -0.780846E-06 + Pulay + GGA : 0.530224E-02 -0.221825E-01 0.198769E+01 + Van der Waals : -0.178259E-03 0.112571E-03 -0.582231E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.131655E-03 -0.233514E-02 -0.379705E-02 + atom # 211 + Hellmann-Feynman : 0.177072E-01 -0.100779E-01 0.193863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113427E-04 -0.254055E-04 0.550702E-02 + Hartree pot. SCF incomplete : 0.250738E-06 -0.178439E-06 0.115342E-05 + Pulay + GGA : -0.175294E-01 0.997228E-02 -0.194538E+01 + Van der Waals : 0.593201E-04 -0.335391E-04 0.586305E-01 + ---------------------------------------------------------------- + Total forces( 211) : 0.248726E-03 -0.164740E-03 0.573831E-01 + atom # 212 + Hellmann-Feynman : -0.593618E-01 0.343666E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204728E-03 -0.159072E-03 -0.286341E-02 + Hartree pot. SCF incomplete : 0.126210E-07 0.166810E-07 0.113877E-05 + Pulay + GGA : 0.574491E-01 -0.332624E-01 -0.143517E+02 + Van der Waals : -0.594034E-04 0.341580E-04 0.884373E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.176731E-02 0.979340E-03 0.178268E-01 + atom # 213 + Hellmann-Feynman : 0.186275E+00 -0.107544E+00 -0.761973E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281479E-04 -0.157280E-04 0.484299E-04 + Hartree pot. SCF incomplete : 0.362136E-06 -0.234325E-06 0.461545E-06 + Pulay + GGA : -0.186388E+00 0.107606E+00 0.768568E-01 + Van der Waals : -0.140787E-03 0.808074E-04 0.167253E-04 + ---------------------------------------------------------------- + Total forces( 213) : -0.224629E-03 0.126990E-03 0.725201E-03 + atom # 214 + Hellmann-Feynman : -0.522912E-01 0.421862E-01 -0.144951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379831E-06 -0.975662E-07 -0.144006E-02 + Hartree pot. SCF incomplete : -0.793022E-07 -0.131090E-07 -0.938228E-06 + Pulay + GGA : 0.498860E-01 -0.410898E-01 0.119276E+00 + Van der Waals : -0.228463E-06 0.189810E-06 -0.348019E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.240587E-02 0.109644E-02 -0.305958E-01 + atom # 215 + Hellmann-Feynman : -0.341063E-01 0.196476E-01 -0.805958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.415662E-05 -0.248061E-05 -0.241587E-03 + Hartree pot. SCF incomplete : 0.317257E-07 -0.122479E-07 -0.635629E-06 + Pulay + GGA : 0.326067E-01 -0.188124E-01 0.784977E+00 + Van der Waals : 0.271218E-04 -0.166608E-04 -0.236379E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.146833E-02 0.815970E-03 -0.214590E-01 + atom # 216 + Hellmann-Feynman : 0.889066E-01 -0.513116E-01 0.529906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112485E-05 -0.219102E-06 0.120095E-03 + Hartree pot. SCF incomplete : 0.149875E-07 -0.520417E-07 -0.180986E-06 + Pulay + GGA : -0.890899E-01 0.514164E-01 -0.531050E+00 + Van der Waals : -0.956616E-04 0.546174E-04 -0.391886E-03 + ---------------------------------------------------------------- + Total forces( 216) : -0.277787E-03 0.159090E-03 -0.141585E-02 + atom # 217 + Hellmann-Feynman : -0.149366E-01 0.100691E-01 0.447191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142241E-04 0.129357E-04 0.207680E-03 + Hartree pot. SCF incomplete : 0.410749E-07 0.608621E-07 0.103749E-05 + Pulay + GGA : 0.150957E-01 -0.103496E-01 -0.446747E+00 + Van der Waals : 0.370559E-04 -0.419622E-04 -0.222105E-03 + ---------------------------------------------------------------- + Total forces( 217) : 0.181986E-03 -0.309526E-03 0.430308E-03 + atom # 218 + Hellmann-Feynman : -0.124616E+00 0.719564E-01 -0.474867E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747884E-05 -0.431621E-05 -0.117886E-03 + Hartree pot. SCF incomplete : -0.151210E-06 0.713234E-07 -0.118977E-05 + Pulay + GGA : 0.124653E+00 -0.719774E-01 0.475360E+00 + Van der Waals : 0.717235E-04 -0.422687E-04 0.496041E-03 + ---------------------------------------------------------------- + Total forces( 218) : 0.116140E-03 -0.675816E-04 0.870455E-03 + atom # 219 + Hellmann-Feynman : 0.218109E-01 -0.126130E-01 0.684349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.574012E-05 0.515436E-05 0.342223E-03 + Hartree pot. SCF incomplete : -0.596334E-06 0.513938E-06 0.323145E-06 + Pulay + GGA : -0.220203E-01 0.127577E-01 -0.690722E+00 + Van der Waals : -0.226249E-04 0.191766E-04 0.231887E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.238385E-03 0.169522E-03 -0.579885E-02 + atom # 220 + Hellmann-Feynman : 0.677268E-01 0.602591E-01 -0.518750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202715E-04 0.859629E-05 -0.263701E-03 + Hartree pot. SCF incomplete : 0.135684E-06 0.371238E-06 0.166515E-05 + Pulay + GGA : -0.670102E-01 -0.591942E-01 0.518392E+00 + Van der Waals : -0.595343E-04 -0.445291E-04 0.267595E-03 + ---------------------------------------------------------------- + Total forces( 220) : 0.636935E-03 0.102932E-02 -0.353170E-03 + atom # 221 + Hellmann-Feynman : -0.407474E-01 0.235607E-01 0.138300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237255E-05 -0.188045E-05 -0.177562E-03 + Hartree pot. SCF incomplete : -0.344682E-07 -0.658042E-08 -0.599491E-06 + Pulay + GGA : 0.409571E-01 -0.236625E-01 -0.137504E+00 + Van der Waals : -0.126323E-04 -0.420903E-05 0.771555E-04 + ---------------------------------------------------------------- + Total forces( 221) : 0.199384E-03 -0.107852E-03 0.694720E-03 + atom # 222 + Hellmann-Feynman : -0.122712E-01 0.687608E-02 -0.143156E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178766E-03 0.146618E-03 0.564089E-02 + Hartree pot. SCF incomplete : -0.218245E-06 0.117949E-06 0.111234E-05 + Pulay + GGA : 0.130937E-01 -0.735581E-02 0.143858E+02 + Van der Waals : -0.384226E-04 0.231437E-04 -0.886909E-01 + ---------------------------------------------------------------- + Total forces( 222) : 0.605111E-03 -0.309848E-03 -0.128303E-01 + atom # 223 + Hellmann-Feynman : -0.401319E-01 -0.116008E+00 0.245169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.950847E-04 -0.117313E-03 0.210308E-02 + Hartree pot. SCF incomplete : 0.315927E-06 -0.502453E-06 -0.582129E-06 + Pulay + GGA : 0.410634E-01 0.118002E+00 -0.258307E+00 + Van der Waals : -0.435425E-04 0.144858E-03 0.278318E-02 + ---------------------------------------------------------------- + Total forces( 223) : 0.793156E-03 0.202181E-02 -0.825205E-02 + atom # 224 + Hellmann-Feynman : 0.402743E-01 -0.234127E-01 -0.175622E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514077E-03 0.308136E-03 -0.658764E-02 + Hartree pot. SCF incomplete : 0.140914E-05 -0.244774E-06 0.298750E-05 + Pulay + GGA : -0.385689E-01 0.224449E-01 0.181441E+01 + Van der Waals : -0.251839E-03 0.153133E-03 -0.582571E-01 + ---------------------------------------------------------------- + Total forces( 224) : 0.940917E-03 -0.506758E-03 -0.665518E-02 + atom # 225 + Hellmann-Feynman : 0.165092E-04 0.206550E-01 0.193865E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454328E-07 -0.569072E-05 0.550722E-02 + Hartree pot. SCF incomplete : -0.350419E-07 0.248734E-06 0.122177E-05 + Pulay + GGA : -0.154749E-04 -0.204526E-01 -0.194540E+01 + Van der Waals : 0.393523E-04 0.691049E-06 0.586289E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.403971E-04 0.197651E-03 0.573847E-01 + atom # 226 + Hellmann-Feynman : -0.197863E+00 -0.114108E+00 0.141706E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118897E-03 0.274340E-04 -0.334119E-02 + Hartree pot. SCF incomplete : -0.214412E-06 -0.318010E-07 0.100452E-05 + Pulay + GGA : 0.191795E+00 0.110600E+00 -0.142410E+02 + Van der Waals : -0.635634E-04 0.100918E-04 0.884236E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.601317E-02 -0.346993E-02 0.146667E-01 + atom # 227 + Hellmann-Feynman : -0.147044E-04 0.215113E+00 -0.761928E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362148E-08 0.329784E-04 0.487808E-04 + Hartree pot. SCF incomplete : -0.168843E-07 0.452852E-06 0.320399E-06 + Pulay + GGA : 0.149298E-04 -0.215245E+00 0.768541E-01 + Van der Waals : -0.313661E-06 -0.165249E-03 0.176628E-04 + ---------------------------------------------------------------- + Total forces( 227) : -0.108755E-06 -0.264458E-03 0.728051E-03 + atom # 228 + Hellmann-Feynman : 0.180248E-04 -0.207250E-04 -0.300362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153396E-08 -0.993468E-07 -0.140872E-02 + Hartree pot. SCF incomplete : -0.207326E-07 -0.299246E-07 -0.167826E-05 + Pulay + GGA : -0.167684E-04 -0.241278E-04 0.269355E+00 + Van der Waals : -0.180424E-06 0.255792E-06 -0.348841E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.105374E-05 -0.447262E-04 -0.359060E-01 + atom # 229 + Hellmann-Feynman : 0.514246E-01 0.296476E-01 -0.774883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154287E-04 -0.883103E-05 -0.271397E-03 + Hartree pot. SCF incomplete : -0.299033E-08 -0.264138E-07 -0.253139E-06 + Pulay + GGA : -0.508228E-01 -0.293329E-01 0.757090E+00 + Van der Waals : 0.719103E-05 0.191940E-05 -0.251273E-03 + ---------------------------------------------------------------- + Total forces( 229) : 0.593549E-03 0.307809E-03 -0.183159E-01 + atom # 230 + Hellmann-Feynman : -0.221279E-05 0.102605E+00 0.529966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.863844E-08 0.615732E-06 0.120043E-03 + Hartree pot. SCF incomplete : -0.866800E-08 0.859965E-07 -0.119336E-06 + Pulay + GGA : 0.249810E-05 -0.102814E+00 -0.531108E+00 + Van der Waals : -0.100923E-06 -0.109818E-03 -0.386948E-03 + ---------------------------------------------------------------- + Total forces( 230) : 0.167078E-06 -0.318251E-03 -0.140932E-02 + atom # 231 + Hellmann-Feynman : 0.124999E-05 -0.498021E-06 0.487871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.844221E-08 0.454463E-06 0.222656E-03 + Hartree pot. SCF incomplete : 0.785594E-07 0.202886E-07 0.894454E-06 + Pulay + GGA : -0.111465E-05 -0.189179E-05 -0.486825E+00 + Van der Waals : -0.590969E-07 -0.105980E-05 -0.223905E-03 + ---------------------------------------------------------------- + Total forces( 231) : 0.163249E-06 -0.297487E-05 0.104546E-02 + atom # 232 + Hellmann-Feynman : 0.128960E+00 0.744683E-01 -0.444316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.635472E-06 0.111196E-07 -0.114338E-03 + Hartree pot. SCF incomplete : -0.774237E-07 -0.780666E-07 -0.124660E-05 + Pulay + GGA : -0.128859E+00 -0.744089E-01 0.444795E+00 + Van der Waals : -0.127247E-03 -0.740548E-04 0.363473E-03 + ---------------------------------------------------------------- + Total forces( 232) : -0.258882E-04 -0.147586E-04 0.726768E-03 + atom # 233 + Hellmann-Feynman : -0.761427E-06 0.251914E-01 0.684345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606402E-08 -0.537213E-05 0.341965E-03 + Hartree pot. SCF incomplete : 0.539342E-06 0.161130E-06 0.180686E-05 + Pulay + GGA : -0.171272E-05 -0.254032E-01 -0.690718E+00 + Van der Waals : 0.191376E-06 -0.186485E-04 0.231994E-03 + ---------------------------------------------------------------- + Total forces( 233) : -0.173736E-05 -0.235614E-03 -0.579769E-02 + atom # 234 + Hellmann-Feynman : -0.788717E-05 -0.114306E-05 -0.575487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551506E-08 -0.339091E-06 -0.292505E-03 + Hartree pot. SCF incomplete : 0.413229E-06 -0.156351E-06 0.132894E-05 + Pulay + GGA : 0.704353E-05 0.129397E-05 0.576278E+00 + Van der Waals : 0.284426E-06 0.371640E-05 0.448480E-03 + ---------------------------------------------------------------- + Total forces( 234) : -0.140473E-06 0.337188E-05 0.947929E-03 + atom # 235 + Hellmann-Feynman : 0.170718E+00 0.986102E-01 0.155869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200490E-04 0.111430E-04 -0.149933E-03 + Hartree pot. SCF incomplete : -0.289759E-08 0.477419E-06 -0.109377E-05 + Pulay + GGA : -0.171206E+00 -0.988766E-01 -0.158106E+00 + Van der Waals : -0.110095E-03 -0.508276E-04 0.383699E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.578122E-03 -0.305600E-03 -0.234949E-02 + atom # 236 + Hellmann-Feynman : -0.491328E-04 -0.141763E-01 -0.143155E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694665E-06 -0.166145E-03 0.563446E-02 + Hartree pot. SCF incomplete : -0.753990E-06 -0.999198E-06 0.664761E-06 + Pulay + GGA : 0.379008E-04 0.151521E-01 0.143858E+02 + Van der Waals : 0.214172E-04 -0.886821E-04 -0.887015E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.873653E-05 0.720008E-03 -0.128376E-01 + atom # 237 + Hellmann-Feynman : 0.113618E-04 -0.137896E-03 0.191262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890129E-07 0.275201E-05 0.194276E-02 + Hartree pot. SCF incomplete : -0.203758E-05 0.530077E-06 -0.165951E-06 + Pulay + GGA : -0.138456E-04 0.167846E-03 -0.204646E+00 + Van der Waals : -0.380842E-06 0.120594E-04 0.297492E-02 + ---------------------------------------------------------------- + Total forces( 237) : -0.499127E-05 0.452909E-04 -0.846613E-02 + atom # 238 + Hellmann-Feynman : 0.762990E-01 0.438288E-01 -0.189577E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120341E-03 0.846550E-04 -0.643834E-02 + Hartree pot. SCF incomplete : 0.258972E-06 -0.395167E-06 0.648120E-06 + Pulay + GGA : -0.774325E-01 -0.445083E-01 0.195367E+01 + Van der Waals : -0.189501E-03 -0.482147E-04 -0.581363E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.120234E-02 -0.643379E-03 -0.667979E-02 + atom # 239 + Hellmann-Feynman : 0.126296E-01 -0.317962E-01 0.193931E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155233E-03 -0.186548E-03 0.529345E-02 + Hartree pot. SCF incomplete : 0.882355E-07 0.148388E-07 0.132861E-05 + Pulay + GGA : -0.120040E-01 0.309950E-01 -0.194690E+01 + Van der Waals : 0.299869E-04 -0.142146E-04 0.585982E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.500448E-03 -0.100195E-02 0.562995E-01 + atom # 240 + Hellmann-Feynman : -0.132120E-04 -0.683917E-01 0.142838E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373507E-12 0.195322E-03 -0.286407E-02 + Hartree pot. SCF incomplete : 0.737985E-07 -0.823391E-08 0.130767E-05 + Pulay + GGA : 0.129544E-04 0.661832E-01 -0.143516E+02 + Van der Waals : -0.386577E-04 -0.374669E-06 0.884393E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.388415E-04 -0.201360E-02 0.178239E-01 + atom # 241 + Hellmann-Feynman : -0.682160E-01 -0.548109E-01 -0.835610E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193875E-05 -0.445670E-05 0.480963E-04 + Hartree pot. SCF incomplete : -0.662267E-07 -0.525176E-07 0.700263E-08 + Pulay + GGA : 0.683010E-01 0.548874E-01 0.839268E-01 + Van der Waals : 0.565916E-04 0.564809E-04 -0.251036E-04 + ---------------------------------------------------------------- + Total forces( 241) : 0.143435E-03 0.128412E-03 0.388792E-03 + atom # 242 + Hellmann-Feynman : 0.103369E-01 -0.663419E-01 -0.144905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159331E-06 -0.462596E-06 -0.144004E-02 + Hartree pot. SCF incomplete : -0.168001E-07 -0.357649E-07 -0.102226E-05 + Pulay + GGA : -0.105546E-01 0.636484E-01 0.119232E+00 + Van der Waals : -0.967046E-06 -0.295629E-06 -0.348208E-02 + ---------------------------------------------------------------- + Total forces( 242) : -0.218908E-03 -0.269430E-02 -0.305955E-01 + atom # 243 + Hellmann-Feynman : 0.517763E-05 -0.393517E-01 -0.805946E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139435E-08 0.529603E-05 -0.241601E-03 + Hartree pot. SCF incomplete : 0.277289E-07 -0.285069E-08 -0.701624E-06 + Pulay + GGA : -0.437967E-05 0.375903E-01 0.784967E+00 + Van der Waals : -0.296204E-07 0.329773E-04 -0.238578E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.794676E-06 -0.172312E-02 -0.214596E-01 + atom # 244 + Hellmann-Feynman : -0.162171E-01 -0.570420E-01 0.545297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167580E-04 -0.651614E-05 0.934111E-04 + Hartree pot. SCF incomplete : -0.116262E-06 -0.132420E-06 0.350001E-06 + Pulay + GGA : 0.168151E-01 0.572349E-01 -0.545375E+00 + Van der Waals : -0.541458E-05 -0.462513E-05 -0.443401E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.609200E-03 0.181632E-03 -0.427769E-03 + atom # 245 + Hellmann-Feynman : 0.119864E-02 -0.180014E-01 0.447180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406743E-05 -0.181296E-04 0.207512E-03 + Hartree pot. SCF incomplete : 0.102368E-06 -0.287799E-07 0.111724E-05 + Pulay + GGA : -0.136228E-02 0.182803E-01 -0.446734E+00 + Van der Waals : -0.192526E-04 0.516469E-04 -0.220863E-03 + ---------------------------------------------------------------- + Total forces( 245) : -0.178720E-03 0.312439E-03 0.433254E-03 + atom # 246 + Hellmann-Feynman : 0.798580E-05 -0.143917E+00 -0.474845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431605E-08 0.835742E-05 -0.118368E-03 + Hartree pot. SCF incomplete : 0.123721E-07 -0.938304E-07 -0.121905E-05 + Pulay + GGA : -0.778157E-05 0.143961E+00 0.475340E+00 + Van der Waals : 0.304181E-06 0.825869E-04 0.496747E-03 + ---------------------------------------------------------------- + Total forces( 246) : 0.525102E-06 0.134427E-03 0.872528E-03 + atom # 247 + Hellmann-Feynman : -0.136139E+00 -0.963118E-02 0.619032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327526E-05 -0.348858E-05 0.242135E-03 + Hartree pot. SCF incomplete : 0.410913E-06 -0.130753E-05 0.232536E-05 + Pulay + GGA : 0.136466E+00 0.101185E-01 -0.621883E+00 + Van der Waals : 0.896512E-04 -0.108168E-03 0.467260E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.412995E-03 0.374376E-03 -0.213890E-02 + atom # 248 + Hellmann-Feynman : 0.860025E-01 0.285251E-01 -0.518780E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230572E-05 -0.230623E-04 -0.264325E-03 + Hartree pot. SCF incomplete : 0.502939E-06 -0.125977E-07 0.122959E-05 + Pulay + GGA : -0.847274E-01 -0.284291E-01 0.518424E+00 + Van der Waals : -0.621472E-04 -0.279681E-04 0.274760E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.121112E-02 0.449401E-04 -0.344850E-03 + atom # 249 + Hellmann-Feynman : -0.132079E-05 -0.470482E-01 0.138283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260887E-09 0.218991E-05 -0.178892E-03 + Hartree pot. SCF incomplete : -0.350203E-06 -0.351101E-06 -0.590420E-06 + Pulay + GGA : 0.109368E-05 0.473008E-01 -0.137485E+00 + Van der Waals : 0.207715E-06 -0.850375E-05 0.805446E-04 + ---------------------------------------------------------------- + Total forces( 249) : -0.369854E-06 0.245907E-03 0.699332E-03 + atom # 250 + Hellmann-Feynman : -0.122152E+00 0.440436E-01 -0.141929E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.558365E-03 0.301074E-03 0.604326E-02 + Hartree pot. SCF incomplete : -0.787351E-06 0.410572E-06 0.792208E-06 + Pulay + GGA : 0.122499E+00 -0.443308E-01 0.142629E+02 + Van der Waals : 0.492926E-03 -0.203319E-03 -0.885077E-01 + ---------------------------------------------------------------- + Total forces( 250) : 0.280729E-03 -0.189053E-03 -0.124082E-01 + atom # 251 + Hellmann-Feynman : -0.120530E+00 0.231853E-01 0.245134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151903E-03 -0.214669E-04 0.210173E-02 + Hartree pot. SCF incomplete : -0.183745E-05 0.930628E-06 -0.669410E-06 + Pulay + GGA : 0.122704E+00 -0.233187E-01 -0.258284E+00 + Van der Waals : 0.806249E-04 -0.113489E-03 0.279538E-02 + ---------------------------------------------------------------- + Total forces( 251) : 0.210124E-02 -0.267468E-03 -0.825441E-02 + atom # 252 + Hellmann-Feynman : 0.612100E-04 0.463289E-01 -0.175623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493408E-06 -0.571742E-03 -0.658732E-02 + Hartree pot. SCF incomplete : 0.282083E-08 0.103658E-05 0.145288E-05 + Pulay + GGA : -0.283569E-04 -0.443870E-01 0.181441E+01 + Van der Waals : -0.422658E-04 -0.235473E-03 -0.582519E-01 + ---------------------------------------------------------------- + Total forces( 252) : -0.891642E-05 0.113571E-02 -0.665995E-02 + atom # 253 + Hellmann-Feynman : 0.198614E-05 -0.599112E-01 0.200339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106619E-07 -0.101000E-03 0.532589E-02 + Hartree pot. SCF incomplete : -0.482978E-07 -0.135994E-06 0.157316E-05 + Pulay + GGA : -0.225575E-05 0.573572E-01 -0.200885E+01 + Van der Waals : 0.401756E-04 -0.139507E-05 0.586141E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.398470E-04 -0.265658E-02 0.584764E-01 + atom # 254 + Hellmann-Feynman : -0.157863E+00 0.755464E-02 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334610E-03 -0.589238E-04 -0.265200E-02 + Hartree pot. SCF incomplete : -0.242590E-07 -0.824110E-07 0.129342E-05 + Pulay + GGA : 0.152619E+00 -0.681396E-02 -0.142895E+02 + Van der Waals : -0.668040E-04 0.156671E-04 0.884546E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.497644E-02 0.697342E-03 0.148375E-01 + atom # 255 + Hellmann-Feynman : -0.301191E-05 -0.827936E-01 -0.126930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343651E-09 -0.114566E-04 0.438513E-04 + Hartree pot. SCF incomplete : -0.418360E-07 -0.705311E-07 -0.241315E-07 + Pulay + GGA : 0.251195E-05 0.827624E-01 0.127394E+00 + Van der Waals : -0.472354E-06 0.600879E-04 0.595249E-04 + ---------------------------------------------------------------- + Total forces( 255) : -0.101381E-05 0.173379E-04 0.566595E-03 + atom # 256 + Hellmann-Feynman : -0.241749E-05 0.325334E-01 -0.188280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.422865E-08 0.157351E-05 -0.140995E-02 + Hartree pot. SCF incomplete : 0.537031E-07 0.972717E-07 -0.126393E-05 + Pulay + GGA : 0.197361E-05 -0.301172E-01 0.161375E+00 + Van der Waals : 0.501198E-08 -0.151670E-05 -0.348206E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.380934E-06 0.241631E-02 -0.317984E-01 + atom # 257 + Hellmann-Feynman : 0.150348E-01 -0.290357E-01 -0.679900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320684E-05 0.189239E-05 -0.264861E-03 + Hartree pot. SCF incomplete : 0.120855E-07 0.222277E-07 -0.226679E-06 + Pulay + GGA : -0.146074E-01 0.275437E-01 0.663563E+00 + Van der Waals : 0.296189E-05 -0.246264E-04 -0.296334E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.427172E-03 -0.151469E-02 -0.168983E-01 + atom # 258 + Hellmann-Feynman : 0.355742E-05 -0.593052E-01 0.414324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110496E-09 -0.191654E-04 0.723383E-04 + Hartree pot. SCF incomplete : -0.281386E-07 -0.145965E-07 0.171771E-06 + Pulay + GGA : -0.338970E-05 0.591820E-01 -0.414040E+00 + Van der Waals : 0.815392E-07 0.123213E-04 -0.324417E-03 + ---------------------------------------------------------------- + Total forces( 258) : 0.221230E-06 -0.130022E-03 0.312984E-04 + atom # 259 + Hellmann-Feynman : 0.748751E-05 0.397790E-01 0.437637E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.948548E-08 0.205886E-04 0.201180E-03 + Hartree pot. SCF incomplete : 0.641004E-07 -0.146374E-07 0.115564E-05 + Pulay + GGA : -0.710450E-05 -0.401089E-01 -0.437121E+00 + Van der Waals : -0.109571E-05 -0.145176E-03 -0.208501E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.658083E-06 -0.454490E-03 0.509993E-03 + atom # 260 + Hellmann-Feynman : 0.695484E-01 -0.387340E-01 -0.409289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436425E-05 -0.256738E-05 -0.120237E-03 + Hartree pot. SCF incomplete : 0.609554E-07 0.139424E-06 -0.124263E-05 + Pulay + GGA : -0.696472E-01 0.386609E-01 0.409693E+00 + Van der Waals : -0.391375E-04 0.249471E-04 0.346182E-03 + ---------------------------------------------------------------- + Total forces( 260) : -0.133548E-03 -0.506243E-04 0.628542E-03 + atom # 261 + Hellmann-Feynman : -0.333660E-05 -0.703632E-02 0.600811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587242E-08 -0.271714E-04 0.364044E-03 + Hartree pot. SCF incomplete : -0.459711E-06 0.123853E-05 0.142805E-05 + Pulay + GGA : 0.236769E-05 0.793739E-02 -0.604435E+00 + Van der Waals : -0.152892E-06 -0.804598E-04 0.296629E-03 + ---------------------------------------------------------------- + Total forces( 261) : -0.158739E-05 0.794677E-03 -0.296184E-02 + atom # 262 + Hellmann-Feynman : 0.684689E-05 -0.451175E-01 -0.443199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616818E-08 -0.703387E-05 -0.289137E-03 + Hartree pot. SCF incomplete : 0.115022E-06 -0.534176E-07 0.107796E-05 + Pulay + GGA : -0.757251E-05 0.449688E-01 0.445179E+00 + Van der Waals : 0.205158E-06 -0.117685E-03 0.258872E-03 + ---------------------------------------------------------------- + Total forces( 262) : -0.399271E-06 -0.273483E-03 0.195099E-02 + atom # 263 + Hellmann-Feynman : 0.366266E-01 -0.304446E-01 0.191979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393559E-05 -0.256001E-04 -0.185010E-03 + Hartree pot. SCF incomplete : 0.214244E-06 0.920432E-06 -0.176574E-05 + Pulay + GGA : -0.364794E-01 0.308738E-01 -0.191408E+00 + Van der Waals : 0.146553E-04 -0.425731E-04 0.565357E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.158163E-03 0.362001E-03 0.441081E-03 + atom # 264 + Hellmann-Feynman : -0.905601E-05 -0.136409E+00 -0.142709E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269919E-06 -0.246239E-03 0.605599E-02 + Hartree pot. SCF incomplete : -0.138853E-06 -0.198445E-06 -0.203819E-06 + Pulay + GGA : -0.205315E-04 0.136760E+00 0.143407E+02 + Van der Waals : 0.500615E-04 -0.866355E-04 -0.885526E-01 + ---------------------------------------------------------------- + Total forces( 264) : 0.206050E-04 0.179711E-04 -0.126983E-01 + atom # 265 + Hellmann-Feynman : -0.115614E-04 -0.174412E-01 0.182541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107496E-06 0.678866E-04 0.200794E-02 + Hartree pot. SCF incomplete : -0.667586E-06 0.671186E-06 -0.119954E-05 + Pulay + GGA : 0.622616E-05 0.187769E-01 -0.192386E+00 + Van der Waals : -0.632211E-06 -0.138492E-03 0.305359E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.674253E-05 0.126576E-02 -0.478442E-02 + atom # 266 + Hellmann-Feynman : -0.145500E-01 -0.138229E-01 -0.192672E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.994225E-04 -0.736640E-03 -0.657071E-02 + Hartree pot. SCF incomplete : -0.498007E-07 -0.890944E-06 -0.374001E-06 + Pulay + GGA : 0.165760E-01 0.158273E-01 0.198768E+01 + Van der Waals : -0.451513E-04 -0.150633E-03 -0.582020E-01 + ---------------------------------------------------------------- + Total forces( 266) : 0.208022E-02 0.111624E-02 -0.381601E-02 + atom # 267 + Hellmann-Feynman : -0.183256E-01 -0.104582E-01 0.182922E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117163E-03 -0.863053E-04 0.541978E-02 + Hartree pot. SCF incomplete : 0.261731E-07 -0.486365E-07 0.846585E-06 + Pulay + GGA : 0.184519E-01 0.105278E-01 -0.183879E+01 + Van der Waals : 0.443819E-04 -0.202220E-04 0.586061E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.535445E-04 -0.370069E-04 0.544544E-01 + atom # 268 + Hellmann-Feynman : 0.357814E-05 -0.448684E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137932E-07 -0.274829E-03 -0.284314E-02 + Hartree pot. SCF incomplete : -0.722219E-07 -0.399012E-07 0.177087E-05 + Pulay + GGA : -0.317137E-05 0.437870E-01 -0.145381E+02 + Van der Waals : -0.358900E-04 0.301895E-04 0.884424E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.355692E-04 -0.132609E-02 0.258993E-01 + atom # 269 + Hellmann-Feynman : 0.610465E-02 0.354455E-02 -0.100091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131560E-04 0.801867E-05 0.602598E-04 + Hartree pot. SCF incomplete : 0.854340E-07 -0.155109E-07 0.973782E-07 + Pulay + GGA : -0.620753E-02 -0.360953E-02 0.100342E+00 + Van der Waals : -0.286348E-04 -0.151493E-04 -0.307712E-04 + ---------------------------------------------------------------- + Total forces( 269) : -0.118275E-03 -0.721262E-04 0.280021E-03 + atom # 270 + Hellmann-Feynman : 0.376772E-01 -0.305250E-01 -0.244725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105215E-04 -0.184347E-04 -0.141479E-02 + Hartree pot. SCF incomplete : 0.199878E-06 0.135233E-06 -0.129373E-05 + Pulay + GGA : -0.354293E-01 0.292683E-01 0.215381E+00 + Van der Waals : -0.579419E-05 -0.629614E-05 -0.347521E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.223181E-02 -0.128130E-02 -0.342348E-01 + atom # 271 + Hellmann-Feynman : 0.385320E-05 -0.659489E-01 -0.664139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542148E-09 -0.498177E-05 -0.277226E-03 + Hartree pot. SCF incomplete : -0.771940E-07 -0.121349E-07 -0.181792E-06 + Pulay + GGA : -0.358148E-05 0.649730E-01 0.648898E+00 + Van der Waals : -0.757199E-08 -0.900135E-05 -0.242639E-03 + ---------------------------------------------------------------- + Total forces( 271) : 0.187492E-06 -0.989862E-03 -0.157613E-01 + atom # 272 + Hellmann-Feynman : -0.863305E-01 -0.498304E-01 0.422010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500412E-05 -0.324302E-05 0.683781E-04 + Hartree pot. SCF incomplete : -0.849441E-07 -0.634103E-07 0.546475E-06 + Pulay + GGA : 0.861383E-01 0.497178E-01 -0.421245E+00 + Van der Waals : 0.496643E-04 0.310432E-04 -0.343832E-03 + ---------------------------------------------------------------- + Total forces( 272) : -0.147660E-03 -0.848716E-04 0.489710E-03 + atom # 273 + Hellmann-Feynman : 0.897522E-02 -0.541091E-01 0.456178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346955E-05 -0.232699E-04 0.197639E-03 + Hartree pot. SCF incomplete : 0.855504E-07 0.355034E-07 0.120968E-05 + Pulay + GGA : -0.895851E-02 0.544399E-01 -0.455821E+00 + Van der Waals : -0.319051E-04 0.437305E-04 -0.224378E-03 + ---------------------------------------------------------------- + Total forces( 273) : -0.185857E-04 0.351282E-03 0.331978E-03 + atom # 274 + Hellmann-Feynman : -0.142616E-04 -0.165389E-01 -0.379404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234897E-08 0.217119E-04 -0.121114E-03 + Hartree pot. SCF incomplete : -0.641394E-07 0.214772E-06 -0.126255E-05 + Pulay + GGA : 0.139559E-04 0.163307E-01 0.380319E+00 + Van der Waals : 0.119415E-06 -0.612541E-04 0.338871E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.252791E-06 -0.247479E-03 0.113159E-02 + atom # 275 + Hellmann-Feynman : 0.108520E-02 0.622912E-03 0.638725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496739E-06 0.115161E-05 0.351114E-03 + Hartree pot. SCF incomplete : -0.608738E-06 -0.587587E-07 0.148436E-05 + Pulay + GGA : -0.119316E-02 -0.665565E-03 -0.642493E+00 + Van der Waals : -0.592503E-04 -0.285393E-04 0.339763E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.168315E-03 -0.701003E-04 -0.307608E-02 + atom # 276 + Hellmann-Feynman : 0.622465E-02 -0.277185E-01 -0.397179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148158E-04 -0.505432E-06 -0.234335E-03 + Hartree pot. SCF incomplete : 0.119256E-06 -0.222265E-06 0.838359E-06 + Pulay + GGA : -0.593758E-02 0.277081E-01 0.398069E+00 + Van der Waals : -0.297488E-04 -0.410013E-04 0.191261E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.242623E-03 -0.521321E-04 0.847800E-03 + atom # 277 + Hellmann-Feynman : 0.616855E-05 -0.302465E-01 0.953271E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.786810E-09 0.935103E-05 -0.181451E-03 + Hartree pot. SCF incomplete : -0.229265E-07 0.740176E-06 -0.137141E-05 + Pulay + GGA : -0.627491E-05 0.305579E-01 -0.949585E-01 + Van der Waals : 0.118776E-06 -0.725645E-05 0.155561E-03 + ---------------------------------------------------------------- + Total forces( 277) : -0.113016E-07 0.314150E-03 0.341371E-03 + atom # 278 + Hellmann-Feynman : -0.581389E-01 -0.336548E-01 -0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410171E-03 -0.197898E-03 0.575213E-02 + Hartree pot. SCF incomplete : -0.245725E-06 0.972211E-07 -0.699716E-06 + Pulay + GGA : 0.567147E-01 0.328643E-01 0.145307E+02 + Van der Waals : 0.356788E-03 0.134581E-03 -0.884604E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.147782E-02 -0.853736E-03 -0.129497E-01 + atom # 279 + Hellmann-Feynman : -0.729250E-01 -0.436364E-01 0.258335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604036E-04 0.189981E-04 0.205699E-02 + Hartree pot. SCF incomplete : -0.435011E-07 0.850084E-07 -0.583271E-06 + Pulay + GGA : 0.726654E-01 0.441319E-01 -0.269732E+00 + Van der Waals : 0.992809E-04 0.166423E-04 0.273025E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.220765E-03 0.531238E-03 -0.660997E-02 + atom # 280 + Hellmann-Feynman : 0.507186E-04 -0.294483E-01 -0.180085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407321E-06 -0.196777E-03 -0.650377E-02 + Hartree pot. SCF incomplete : 0.529386E-06 -0.154501E-05 -0.440929E-06 + Pulay + GGA : -0.283079E-04 0.299668E-01 0.185958E+01 + Van der Waals : -0.326526E-04 0.216953E-03 -0.581137E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.930516E-05 0.537077E-03 -0.588780E-02 + atom # 281 + Hellmann-Feynman : -0.520306E-01 0.302070E-01 0.200338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713916E-04 0.224034E-04 0.532584E-02 + Hartree pot. SCF incomplete : -0.164039E-06 -0.153069E-07 0.165039E-05 + Pulay + GGA : 0.498207E-01 -0.289347E-01 -0.200884E+01 + Van der Waals : 0.597589E-04 -0.335880E-04 0.586163E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.222167E-02 0.126106E-02 0.584756E-01 + atom # 282 + Hellmann-Feynman : -0.389521E-01 0.225485E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202663E-03 0.759874E-04 -0.284289E-02 + Hartree pot. SCF incomplete : -0.130183E-06 0.406603E-07 0.183105E-05 + Pulay + GGA : 0.380139E-01 -0.220099E-01 -0.145381E+02 + Van der Waals : -0.279690E-04 0.162425E-04 0.884411E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.116899E-02 0.630795E-03 0.258980E-01 + atom # 283 + Hellmann-Feynman : -0.716921E-01 0.414013E-01 -0.126965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103858E-04 0.664263E-05 0.442768E-04 + Hartree pot. SCF incomplete : -0.107052E-06 0.144178E-07 0.702197E-07 + Pulay + GGA : 0.716696E-01 -0.413897E-01 0.127424E+00 + Van der Waals : 0.496432E-04 -0.299242E-04 0.614152E-04 + ---------------------------------------------------------------- + Total forces( 283) : 0.166453E-04 -0.116412E-04 0.565058E-03 + atom # 284 + Hellmann-Feynman : -0.758228E-02 0.479109E-01 -0.244669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210961E-04 -0.288591E-07 -0.141471E-02 + Hartree pot. SCF incomplete : 0.188694E-06 0.129089E-06 -0.140635E-05 + Pulay + GGA : 0.765448E-02 -0.453982E-01 0.215325E+00 + Van der Waals : -0.859053E-05 -0.242641E-05 -0.347568E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.426967E-04 0.251035E-02 -0.342353E-01 + atom # 285 + Hellmann-Feynman : -0.570992E-01 0.329528E-01 -0.664123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413341E-05 0.250262E-05 -0.277319E-03 + Hartree pot. SCF incomplete : -0.454794E-07 0.613503E-08 -0.176853E-06 + Pulay + GGA : 0.562801E-01 -0.325108E-01 0.648882E+00 + Van der Waals : -0.834541E-05 0.352696E-05 -0.241876E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.831696E-03 0.448019E-03 -0.157606E-01 + atom # 286 + Hellmann-Feynman : -0.513596E-01 0.296715E-01 0.414337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164654E-04 0.956520E-05 0.727707E-04 + Hartree pot. SCF incomplete : -0.277056E-07 -0.231897E-07 -0.765503E-07 + Pulay + GGA : 0.512514E-01 -0.296065E-01 -0.414054E+00 + Van der Waals : 0.984068E-05 -0.700949E-05 -0.322612E-03 + ---------------------------------------------------------------- + Total forces( 286) : -0.114799E-03 0.676275E-04 0.331210E-04 + atom # 287 + Hellmann-Feynman : -0.423497E-01 0.348293E-01 0.456200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221079E-04 0.928300E-05 0.197731E-03 + Hartree pot. SCF incomplete : 0.327765E-07 0.128528E-06 0.118836E-05 + Pulay + GGA : 0.426472E-01 -0.349830E-01 -0.455841E+00 + Van der Waals : 0.200080E-04 -0.475154E-04 -0.225574E-03 + ---------------------------------------------------------------- + Total forces( 287) : 0.295437E-03 -0.191721E-03 0.332784E-03 + atom # 288 + Hellmann-Feynman : -0.143314E-01 0.830338E-02 -0.379416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191716E-04 -0.111329E-04 -0.121270E-03 + Hartree pot. SCF incomplete : 0.195928E-06 -0.118032E-06 -0.122179E-05 + Pulay + GGA : 0.141513E-01 -0.819819E-02 0.380330E+00 + Van der Waals : -0.538722E-04 0.293966E-04 0.338992E-03 + ---------------------------------------------------------------- + Total forces( 288) : -0.214572E-03 0.123339E-03 0.112958E-02 + atom # 289 + Hellmann-Feynman : -0.606938E-02 0.350306E-02 0.600812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250544E-04 0.147388E-04 0.363440E-03 + Hartree pot. SCF incomplete : 0.110133E-05 -0.968479E-06 0.158766E-05 + Pulay + GGA : 0.682580E-02 -0.390881E-02 -0.604442E+00 + Van der Waals : -0.655752E-04 0.276706E-04 0.304661E-03 + ---------------------------------------------------------------- + Total forces( 289) : 0.666891E-03 -0.364308E-03 -0.296043E-02 + atom # 290 + Hellmann-Feynman : -0.209100E-01 0.192874E-01 -0.397171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705290E-05 -0.141437E-04 -0.234617E-03 + Hartree pot. SCF incomplete : -0.164470E-06 0.232154E-06 0.845270E-06 + Pulay + GGA : 0.210409E-01 -0.190251E-01 0.398062E+00 + Van der Waals : -0.506753E-04 -0.233631E-05 0.192545E-03 + ---------------------------------------------------------------- + Total forces( 290) : 0.729713E-04 0.246094E-03 0.850051E-03 + atom # 291 + Hellmann-Feynman : -0.262304E-01 0.151356E-01 0.953057E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842936E-05 -0.548563E-05 -0.181525E-03 + Hartree pot. SCF incomplete : 0.588711E-06 -0.534287E-06 -0.122089E-05 + Pulay + GGA : 0.264879E-01 -0.152661E-01 -0.949371E-01 + Van der Waals : -0.873612E-05 0.133004E-05 0.158145E-03 + ---------------------------------------------------------------- + Total forces( 291) : 0.257819E-03 -0.135266E-03 0.343926E-03 + atom # 292 + Hellmann-Feynman : -0.118098E+00 0.680589E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249828E-03 0.182681E-03 0.605424E-02 + Hartree pot. SCF incomplete : 0.135770E-06 -0.297137E-07 -0.582500E-06 + Pulay + GGA : 0.118377E+00 -0.682343E-01 0.143406E+02 + Van der Waals : -0.571929E-05 0.130387E-04 -0.885279E-01 + ---------------------------------------------------------------- + Total forces( 292) : 0.236199E-04 0.203468E-04 -0.126888E-01 + atom # 293 + Hellmann-Feynman : -0.741824E-01 -0.413664E-01 0.258354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168053E-04 -0.590609E-04 0.205654E-02 + Hartree pot. SCF incomplete : 0.194850E-06 0.577913E-06 -0.668705E-06 + Pulay + GGA : 0.744520E-01 0.409341E-01 -0.269755E+00 + Van der Waals : 0.665481E-04 0.873644E-04 0.273101E-02 + ---------------------------------------------------------------- + Total forces( 293) : 0.319571E-03 -0.403379E-03 -0.661487E-02 + atom # 294 + Hellmann-Feynman : -0.253267E-01 0.144686E-01 -0.180087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185926E-03 0.125019E-03 -0.650382E-02 + Hartree pot. SCF incomplete : -0.118893E-05 0.979208E-06 -0.491515E-06 + Pulay + GGA : 0.258189E-01 -0.147589E-01 0.185963E+01 + Van der Waals : 0.136732E-03 -0.638171E-04 -0.581314E-01 + ---------------------------------------------------------------- + Total forces( 294) : 0.441856E-03 -0.228151E-03 -0.587947E-02 + atom # 295 + Hellmann-Feynman : -0.339513E-01 0.520121E-02 0.193937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.678737E-04 0.199365E-03 0.529323E-02 + Hartree pot. SCF incomplete : -0.106336E-06 -0.653986E-07 0.123600E-05 + Pulay + GGA : 0.329494E-01 -0.534740E-02 -0.194696E+01 + Van der Waals : 0.530307E-04 -0.176389E-04 0.586012E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.101685E-02 0.354695E-04 0.563051E-01 + atom # 296 + Hellmann-Feynman : -0.724534E-01 -0.140278E+00 0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151697E-03 0.257759E-03 -0.265170E-02 + Hartree pot. SCF incomplete : -0.125781E-07 -0.533652E-07 0.131195E-05 + Pulay + GGA : 0.704719E-01 0.135365E+00 -0.142895E+02 + Van der Waals : -0.576729E-04 0.902221E-07 0.884522E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.188748E-02 -0.465541E-02 0.148361E-01 + atom # 297 + Hellmann-Feynman : -0.133269E-01 0.864941E-01 -0.835210E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552009E-05 0.126358E-05 0.486993E-04 + Hartree pot. SCF incomplete : -0.472563E-07 0.725236E-07 0.363977E-08 + Pulay + GGA : 0.133548E-01 -0.866087E-01 0.838858E-01 + Van der Waals : 0.183227E-04 -0.794514E-04 -0.240979E-04 + ---------------------------------------------------------------- + Total forces( 297) : 0.407050E-04 -0.192765E-03 0.389372E-03 + atom # 298 + Hellmann-Feynman : 0.281731E-01 -0.162627E-01 -0.188260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133352E-05 -0.920299E-06 -0.141006E-02 + Hartree pot. SCF incomplete : 0.142700E-06 -0.545535E-07 -0.126595E-05 + Pulay + GGA : -0.260438E-01 0.149888E-01 0.161354E+00 + Van der Waals : -0.205533E-05 0.173069E-05 -0.348051E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.212876E-02 -0.127306E-02 -0.317971E-01 + atom # 299 + Hellmann-Feynman : -0.176118E-01 0.275042E-01 -0.679914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.930330E-07 -0.354582E-05 -0.265000E-03 + Hartree pot. SCF incomplete : 0.343939E-07 -0.166779E-07 -0.194300E-06 + Pulay + GGA : 0.165606E-01 -0.264355E-01 0.663577E+00 + Van der Waals : -0.213539E-04 0.148232E-04 -0.294853E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.107240E-02 0.107991E-02 -0.168968E-01 + atom # 300 + Hellmann-Feynman : -0.412495E-01 0.425513E-01 0.545312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132768E-04 -0.114453E-04 0.946042E-04 + Hartree pot. SCF incomplete : -0.596787E-07 0.186890E-06 -0.656754E-07 + Pulay + GGA : 0.411179E-01 -0.431638E-01 -0.545389E+00 + Van der Waals : -0.346583E-06 0.458063E-05 -0.450096E-03 + ---------------------------------------------------------------- + Total forces( 300) : -0.145229E-03 -0.619191E-03 -0.432241E-03 + atom # 301 + Hellmann-Feynman : 0.344629E-01 -0.198920E-01 0.437631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178054E-04 -0.967352E-05 0.200319E-03 + Hartree pot. SCF incomplete : 0.192084E-07 -0.366167E-08 0.109308E-05 + Pulay + GGA : -0.347468E-01 0.200568E-01 -0.437113E+00 + Van der Waals : -0.125802E-03 0.717535E-04 -0.209587E-03 + ---------------------------------------------------------------- + Total forces( 301) : -0.391898E-03 0.226821E-03 0.509124E-03 + atom # 302 + Hellmann-Feynman : 0.122305E-02 0.796236E-01 -0.409289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357623E-06 0.488690E-05 -0.119527E-03 + Hartree pot. SCF incomplete : 0.146373E-06 -0.756137E-08 -0.109761E-05 + Pulay + GGA : -0.133551E-02 -0.796714E-01 0.409692E+00 + Van der Waals : 0.346053E-06 -0.465260E-04 0.345195E-03 + ---------------------------------------------------------------- + Total forces( 302) : -0.111611E-03 -0.893937E-04 0.627594E-03 + atom # 303 + Hellmann-Feynman : 0.596552E-01 0.122690E+00 0.619069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228531E-05 0.708366E-05 0.244265E-03 + Hartree pot. SCF incomplete : -0.393016E-06 -0.631496E-06 0.160494E-06 + Pulay + GGA : -0.594184E-01 -0.123178E+00 -0.621919E+00 + Van der Waals : -0.154311E-03 -0.412133E-04 0.469709E-03 + ---------------------------------------------------------------- + Total forces( 303) : 0.797320E-04 -0.522021E-03 -0.213570E-02 + atom # 304 + Hellmann-Feynman : -0.391025E-01 0.226044E-01 -0.443221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501084E-05 0.255683E-05 -0.289326E-03 + Hartree pot. SCF incomplete : -0.174987E-06 0.234126E-06 0.116417E-05 + Pulay + GGA : 0.389673E-01 -0.225182E-01 0.445202E+00 + Van der Waals : -0.997981E-04 0.480745E-04 0.252261E-03 + ---------------------------------------------------------------- + Total forces( 304) : -0.240138E-03 0.137092E-03 0.194583E-02 + atom # 305 + Hellmann-Feynman : -0.809564E-02 0.470082E-01 0.191967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232331E-04 0.904081E-05 -0.184351E-03 + Hartree pot. SCF incomplete : 0.673852E-06 -0.206556E-06 -0.128508E-05 + Pulay + GGA : 0.852893E-02 -0.470674E-01 -0.191397E+00 + Van der Waals : -0.286929E-04 0.126993E-04 0.503992E-04 + ---------------------------------------------------------------- + Total forces( 305) : 0.382035E-03 -0.376317E-04 0.434714E-03 + atom # 306 + Hellmann-Feynman : 0.991228E-01 0.836833E-01 -0.141927E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500294E-03 0.388025E-03 0.603218E-02 + Hartree pot. SCF incomplete : 0.855695E-06 0.277428E-06 -0.936587E-07 + Pulay + GGA : -0.995974E-01 -0.838630E-01 0.142627E+02 + Van der Waals : -0.338316E-03 -0.315258E-03 -0.884811E-01 + ---------------------------------------------------------------- + Total forces( 306) : -0.311747E-03 -0.106631E-03 -0.124017E-01 + atom # 307 + Hellmann-Feynman : -0.151245E-01 0.863440E-02 0.182538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.567285E-04 -0.326767E-04 0.200848E-02 + Hartree pot. SCF incomplete : 0.101419E-05 -0.448777E-06 -0.117584E-05 + Pulay + GGA : 0.162337E-01 -0.924072E-02 -0.192389E+00 + Van der Waals : -0.113326E-03 0.521075E-04 0.305387E-02 + ---------------------------------------------------------------- + Total forces( 307) : 0.105370E-02 -0.587341E-03 -0.478989E-02 + atom # 308 + Hellmann-Feynman : -0.191481E-01 -0.587512E-02 -0.192671E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.601603E-03 0.476180E-03 -0.657255E-02 + Hartree pot. SCF incomplete : -0.156725E-06 0.755812E-06 -0.312895E-06 + Pulay + GGA : 0.219166E-01 0.663320E-02 0.198769E+01 + Van der Waals : -0.187117E-03 0.659466E-04 -0.582057E-01 + ---------------------------------------------------------------- + Total forces( 308) : 0.197955E-02 0.130097E-02 -0.379641E-02 + atom # 309 + Hellmann-Feynman : -0.159673E+00 -0.920059E-01 0.187062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258040E-03 0.130095E-03 0.537249E-02 + Hartree pot. SCF incomplete : -0.383082E-06 -0.234354E-06 0.759013E-06 + Pulay + GGA : 0.153969E+00 0.887105E-01 -0.188132E+01 + Van der Waals : 0.620883E-04 -0.945480E-05 0.585835E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.538435E-02 -0.317499E-02 0.532529E-01 + atom # 310 + Hellmann-Feynman : -0.103741E+00 -0.116776E+00 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542288E-03 0.319817E-03 -0.184577E-02 + Hartree pot. SCF incomplete : 0.152646E-06 0.121327E-06 0.182962E-05 + Pulay + GGA : 0.100389E+00 0.112094E+00 -0.144747E+02 + Van der Waals : -0.923885E-04 -0.139938E-04 0.884763E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.290181E-02 -0.437613E-02 0.224072E-01 + atom # 311 + Hellmann-Feynman : -0.429024E-01 -0.247674E-01 -0.783719E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516645E-05 0.364780E-05 0.510786E-04 + Hartree pot. SCF incomplete : -0.201388E-06 -0.927881E-07 0.188545E-06 + Pulay + GGA : 0.429782E-01 0.248080E-01 0.781239E-01 + Van der Waals : 0.631179E-04 0.360599E-04 0.334433E-04 + ---------------------------------------------------------------- + Total forces( 311) : 0.143839E-03 0.802718E-04 -0.163329E-03 + atom # 312 + Hellmann-Feynman : -0.626928E-01 0.242455E-01 -0.144963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225005E-06 0.223564E-06 -0.144003E-02 + Hartree pot. SCF incomplete : 0.476524E-07 0.544672E-07 -0.953974E-06 + Pulay + GGA : 0.605029E-01 -0.227737E-01 0.119288E+00 + Van der Waals : -0.727315E-07 0.693590E-07 -0.348126E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.219011E-02 0.147215E-02 -0.305970E-01 + atom # 313 + Hellmann-Feynman : -0.585134E-01 -0.443733E-01 -0.718601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597830E-05 0.190250E-05 -0.272506E-03 + Hartree pot. SCF incomplete : -0.492122E-07 -0.488210E-07 -0.244703E-06 + Pulay + GGA : 0.567190E-01 0.448942E-01 0.699822E+00 + Van der Waals : 0.140767E-04 -0.179479E-05 -0.248740E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.177434E-02 0.521030E-03 -0.193004E-01 + atom # 314 + Hellmann-Feynman : -0.784530E-01 -0.452598E-01 0.569224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117208E-05 0.649997E-06 0.985609E-04 + Hartree pot. SCF incomplete : -0.152577E-06 -0.716234E-07 -0.101875E-06 + Pulay + GGA : 0.784575E-01 0.452653E-01 -0.569052E+00 + Van der Waals : -0.441038E-05 -0.681524E-06 -0.453265E-03 + ---------------------------------------------------------------- + Total forces( 314) : 0.105089E-05 0.540081E-05 -0.182911E-03 + atom # 315 + Hellmann-Feynman : -0.162072E-01 0.794971E-02 0.447208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180107E-04 0.636784E-05 0.207646E-03 + Hartree pot. SCF incomplete : -0.392763E-07 -0.371511E-07 0.108072E-05 + Pulay + GGA : 0.165292E-01 -0.794849E-02 -0.446763E+00 + Van der Waals : 0.541809E-04 -0.112860E-04 -0.222024E-03 + ---------------------------------------------------------------- + Total forces( 315) : 0.358143E-03 -0.373958E-05 0.431539E-03 + atom # 316 + Hellmann-Feynman : -0.304096E-01 -0.708346E-01 -0.464450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108750E-05 0.220233E-06 -0.127069E-03 + Hartree pot. SCF incomplete : -0.108053E-06 -0.957141E-07 -0.118418E-05 + Pulay + GGA : 0.305629E-01 0.708163E-01 0.465676E+00 + Van der Waals : 0.229643E-04 0.554275E-04 0.429330E-03 + ---------------------------------------------------------------- + Total forces( 316) : 0.175134E-03 0.371995E-04 0.152740E-02 + atom # 317 + Hellmann-Feynman : 0.737595E-01 0.425524E-01 0.729235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609384E-04 0.357565E-04 0.363825E-03 + Hartree pot. SCF incomplete : 0.516397E-06 0.354134E-06 -0.496203E-06 + Pulay + GGA : -0.755119E-01 -0.435407E-01 -0.735965E+00 + Van der Waals : -0.900174E-04 -0.346120E-04 0.453429E-03 + ---------------------------------------------------------------- + Total forces( 317) : -0.178090E-02 -0.986825E-03 -0.591371E-02 + atom # 318 + Hellmann-Feynman : -0.183392E-01 -0.887015E-01 -0.518778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178086E-04 0.129221E-04 -0.263693E-03 + Hartree pot. SCF incomplete : -0.182160E-06 -0.260165E-06 0.161175E-05 + Pulay + GGA : 0.177817E-01 0.875564E-01 0.518423E+00 + Van der Waals : -0.155503E-05 0.721892E-04 0.265985E-03 + ---------------------------------------------------------------- + Total forces( 318) : -0.576998E-03 -0.106025E-02 -0.350594E-03 + atom # 319 + Hellmann-Feynman : -0.157001E-01 -0.154605E+00 0.108314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.990953E-05 -0.229403E-04 -0.142698E-03 + Hartree pot. SCF incomplete : 0.539989E-06 0.235861E-06 -0.190553E-05 + Pulay + GGA : 0.145917E-01 0.153834E+00 -0.112176E+00 + Van der Waals : -0.325613E-04 0.210212E-03 0.232002E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.115034E-02 -0.584285E-03 -0.377403E-02 + atom # 320 + Hellmann-Feynman : 0.134100E-01 0.762808E-02 -0.141320E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208536E-03 0.162144E-03 0.627671E-02 + Hartree pot. SCF incomplete : -0.802760E-07 -0.397092E-06 -0.650296E-06 + Pulay + GGA : -0.137582E-01 -0.781001E-02 0.142015E+02 + Van der Waals : -0.315841E-03 -0.216131E-03 -0.884690E-01 + ---------------------------------------------------------------- + Total forces( 320) : -0.455524E-03 -0.236317E-03 -0.127001E-01 + atom # 321 + Hellmann-Feynman : 0.802675E-01 0.926192E-01 0.245160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557648E-04 0.143835E-03 0.210268E-02 + Hartree pot. SCF incomplete : 0.133021E-05 -0.327664E-06 -0.992756E-07 + Pulay + GGA : -0.815040E-01 -0.943848E-01 -0.258301E+00 + Van der Waals : -0.155412E-03 -0.965306E-05 0.278972E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.133482E-02 -0.163174E-02 -0.824832E-02 + atom # 322 + Hellmann-Feynman : 0.698147E-01 0.663372E-01 -0.213642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673404E-03 0.647959E-03 -0.697856E-02 + Hartree pot. SCF incomplete : -0.719004E-06 0.467723E-06 -0.181862E-05 + Pulay + GGA : -0.693810E-01 -0.667023E-01 0.219540E+01 + Van der Waals : -0.148395E-03 0.297312E-03 -0.580790E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.388820E-03 0.580662E-03 -0.607287E-02 + atom # 323 + Hellmann-Feynman : -0.126277E-01 -0.318014E-01 0.193930E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155217E-03 -0.186540E-03 0.529345E-02 + Hartree pot. SCF incomplete : -0.154636E-06 0.559639E-07 0.126167E-05 + Pulay + GGA : 0.120024E-01 0.310001E-01 -0.194689E+01 + Van der Waals : 0.494395E-04 -0.138548E-04 0.585983E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.420809E-03 -0.100167E-02 0.562993E-01 + atom # 324 + Hellmann-Feynman : -0.153162E+00 -0.312916E-01 0.144105E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.583799E-03 0.248090E-03 -0.184592E-02 + Hartree pot. SCF incomplete : 0.141342E-06 0.454752E-08 0.188463E-05 + Pulay + GGA : 0.147433E+00 0.307247E-01 -0.144747E+02 + Van der Waals : -0.982587E-04 -0.410330E-05 0.884774E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.524374E-02 -0.322953E-03 0.224070E-01 + atom # 325 + Hellmann-Feynman : 0.682215E-01 -0.547953E-01 -0.835570E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193072E-05 -0.445274E-05 0.480974E-04 + Hartree pot. SCF incomplete : 0.758853E-07 -0.375312E-07 -0.204464E-07 + Pulay + GGA : -0.683063E-01 0.548719E-01 0.839232E-01 + Van der Waals : -0.573188E-04 0.556844E-04 -0.260017E-04 + ---------------------------------------------------------------- + Total forces( 325) : -0.143986E-03 0.127740E-03 0.388294E-03 + atom # 326 + Hellmann-Feynman : -0.103270E-01 -0.663487E-01 -0.144914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157108E-06 -0.462501E-06 -0.144004E-02 + Hartree pot. SCF incomplete : 0.215699E-07 -0.853562E-08 -0.965815E-06 + Pulay + GGA : 0.105452E-01 0.636550E-01 0.119242E+00 + Van der Waals : 0.796174E-06 -0.202594E-06 -0.348200E-02 + ---------------------------------------------------------------- + Total forces( 326) : 0.219142E-03 -0.269444E-02 -0.305957E-01 + atom # 327 + Hellmann-Feynman : -0.677031E-01 -0.285416E-01 -0.718563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454822E-05 0.448184E-05 -0.272375E-03 + Hartree pot. SCF incomplete : -0.762582E-07 -0.608679E-07 -0.305818E-06 + Pulay + GGA : 0.672835E-01 0.266789E-01 0.699788E+00 + Van der Waals : 0.612015E-05 0.134441E-04 -0.248800E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.409000E-03 -0.184479E-02 -0.192970E-01 + atom # 328 + Hellmann-Feynman : 0.162233E-01 -0.570485E-01 0.545305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167532E-04 -0.651225E-05 0.934145E-04 + Hartree pot. SCF incomplete : 0.173543E-06 -0.120912E-06 0.214529E-06 + Pulay + GGA : -0.168212E-01 0.572411E-01 -0.545383E+00 + Van der Waals : 0.555815E-05 -0.459934E-05 -0.443457E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.608949E-03 0.181397E-03 -0.427576E-03 + atom # 329 + Hellmann-Feynman : -0.118839E-02 -0.179951E-01 0.447185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407320E-05 -0.181313E-04 0.207524E-03 + Hartree pot. SCF incomplete : 0.979557E-08 -0.874433E-08 0.113113E-05 + Pulay + GGA : 0.135326E-02 0.182737E-01 -0.446740E+00 + Van der Waals : 0.187691E-04 0.509022E-04 -0.220854E-03 + ---------------------------------------------------------------- + Total forces( 329) : 0.179574E-03 0.311366E-03 0.432314E-03 + atom # 330 + Hellmann-Feynman : -0.765648E-01 0.909112E-02 -0.464438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922176E-07 -0.104214E-05 -0.127025E-03 + Hartree pot. SCF incomplete : -0.124768E-06 -0.637642E-07 -0.127325E-05 + Pulay + GGA : 0.766254E-01 -0.894930E-02 0.465664E+00 + Van der Waals : 0.590806E-04 -0.848479E-05 0.429706E-03 + ---------------------------------------------------------------- + Total forces( 330) : 0.119477E-03 0.132225E-03 0.152729E-02 + atom # 331 + Hellmann-Feynman : 0.136122E+00 -0.964559E-02 0.619064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.329082E-05 -0.349184E-05 0.242172E-03 + Hartree pot. SCF incomplete : -0.418036E-06 -0.961447E-07 0.201685E-06 + Pulay + GGA : -0.136454E+00 0.101317E-01 -0.621912E+00 + Van der Waals : -0.898037E-04 -0.108531E-03 0.466934E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.418293E-03 0.373980E-03 -0.213919E-02 + atom # 332 + Hellmann-Feynman : -0.860029E-01 0.285356E-01 -0.518779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229962E-05 -0.230580E-04 -0.264327E-03 + Hartree pot. SCF incomplete : -0.655438E-07 -0.186555E-06 0.144831E-05 + Pulay + GGA : 0.847272E-01 -0.284392E-01 0.518422E+00 + Van der Waals : 0.626176E-04 -0.277629E-04 0.274691E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.121079E-02 0.453813E-04 -0.344818E-03 + atom # 333 + Hellmann-Feynman : -0.141801E+00 0.636670E-01 0.108323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255275E-04 0.233959E-05 -0.144119E-03 + Hartree pot. SCF incomplete : 0.527584E-06 0.289097E-06 -0.228664E-05 + Pulay + GGA : 0.140568E+00 -0.642289E-01 -0.112181E+00 + Van der Waals : 0.159900E-03 -0.113941E-03 0.238850E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.109847E-02 -0.673176E-03 -0.376601E-02 + atom # 334 + Hellmann-Feynman : 0.122051E+00 0.440579E-01 -0.141929E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557651E-03 0.301242E-03 0.604317E-02 + Hartree pot. SCF incomplete : 0.863831E-07 0.633151E-06 -0.486452E-06 + Pulay + GGA : -0.122432E+00 -0.443539E-01 0.142629E+02 + Van der Waals : -0.429452E-03 -0.190881E-03 -0.885012E-01 + ---------------------------------------------------------------- + Total forces( 334) : -0.252210E-03 -0.185013E-03 -0.124062E-01 + atom # 335 + Hellmann-Feynman : 0.120508E+00 0.231630E-01 0.245129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151693E-03 -0.214831E-04 0.210168E-02 + Hartree pot. SCF incomplete : 0.959032E-06 0.131833E-05 -0.840407E-07 + Pulay + GGA : -0.122692E+00 -0.232949E-01 -0.258274E+00 + Van der Waals : -0.822884E-04 -0.113749E-03 0.279374E-02 + ---------------------------------------------------------------- + Total forces( 335) : -0.211367E-02 -0.265847E-03 -0.825005E-02 + atom # 336 + Hellmann-Feynman : 0.926744E-01 0.270844E-01 -0.213640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216296E-03 -0.873216E-03 -0.696029E-02 + Hartree pot. SCF incomplete : -0.890515E-06 -0.108101E-05 -0.172690E-05 + Pulay + GGA : -0.927728E-01 -0.265855E-01 0.219538E+01 + Van der Waals : 0.146027E-03 -0.171002E-03 -0.580955E-01 + ---------------------------------------------------------------- + Total forces( 336) : 0.263038E-03 -0.546410E-03 -0.608327E-02 + atom # 337 + Hellmann-Feynman : -0.697041E-01 -0.251911E-01 0.191875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.253290E-03 -0.240879E-03 0.522844E-02 + Hartree pot. SCF incomplete : -0.152157E-06 -0.314456E-07 0.131453E-05 + Pulay + GGA : 0.665702E-01 0.254159E-01 -0.192885E+01 + Van der Waals : 0.469261E-04 -0.933197E-05 0.585686E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.283391E-02 -0.254032E-04 0.536975E-01 + atom # 338 + Hellmann-Feynman : -0.147015E+00 -0.219987E-01 0.144614E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608419E-03 -0.174100E-03 -0.131218E-02 + Hartree pot. SCF incomplete : 0.295435E-07 -0.286201E-06 0.180730E-05 + Pulay + GGA : 0.140862E+00 0.215171E-01 -0.145223E+02 + Van der Waals : -0.100149E-03 0.314548E-04 0.885128E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.564430E-02 -0.624541E-03 0.263099E-01 + atom # 339 + Hellmann-Feynman : 0.504781E-02 -0.100891E+00 -0.151163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140951E-05 -0.255143E-05 0.316337E-04 + Hartree pot. SCF incomplete : -0.222893E-08 -0.121792E-07 -0.739947E-07 + Pulay + GGA : -0.515842E-02 0.101388E+00 0.151675E+00 + Van der Waals : 0.556358E-05 0.482585E-04 0.106789E-03 + ---------------------------------------------------------------- + Total forces( 339) : -0.106462E-03 0.542442E-03 0.650915E-03 + atom # 340 + Hellmann-Feynman : -0.337424E-01 0.258843E-02 -0.220738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205250E-04 0.143236E-04 -0.142333E-02 + Hartree pot. SCF incomplete : 0.314107E-07 0.629802E-07 -0.125391E-05 + Pulay + GGA : 0.327862E-01 -0.155821E-02 0.190493E+00 + Van der Waals : -0.734419E-05 -0.331182E-05 -0.346834E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.984025E-03 0.104129E-02 -0.351380E-01 + atom # 341 + Hellmann-Feynman : -0.588403E-01 -0.245875E-01 -0.688520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312965E-04 0.162481E-04 -0.279368E-03 + Hartree pot. SCF incomplete : -0.134819E-07 -0.104187E-06 -0.175753E-06 + Pulay + GGA : 0.574262E-01 0.235805E-01 0.671095E+00 + Van der Waals : 0.203525E-04 -0.768240E-06 -0.268522E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.142513E-02 -0.991579E-03 -0.179728E-01 + atom # 342 + Hellmann-Feynman : -0.426605E-02 -0.666338E-01 0.427752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.584711E-06 0.133119E-05 0.114066E-03 + Hartree pot. SCF incomplete : 0.258660E-07 -0.186099E-07 0.326094E-06 + Pulay + GGA : 0.400962E-02 0.667107E-01 -0.427745E+00 + Van der Waals : 0.319433E-04 0.167225E-04 -0.350288E-03 + ---------------------------------------------------------------- + Total forces( 342) : -0.223876E-03 0.949180E-04 -0.229041E-03 + atom # 343 + Hellmann-Feynman : 0.170520E-01 -0.245424E-02 0.438698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108338E-04 0.163594E-04 0.179063E-03 + Hartree pot. SCF incomplete : -0.989795E-07 -0.406986E-07 0.137212E-05 + Pulay + GGA : -0.169374E-01 0.215992E-02 -0.438564E+00 + Van der Waals : 0.660355E-05 -0.881513E-04 -0.158386E-03 + ---------------------------------------------------------------- + Total forces( 343) : 0.132001E-03 -0.366143E-03 0.156052E-03 + atom # 344 + Hellmann-Feynman : 0.197616E-01 -0.834974E-01 -0.487745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.546979E-05 0.101083E-04 -0.126910E-03 + Hartree pot. SCF incomplete : 0.213793E-07 -0.889170E-07 -0.134743E-05 + Pulay + GGA : -0.198323E-01 0.834762E-01 0.488203E+00 + Van der Waals : 0.561322E-05 0.485872E-04 0.401943E-03 + ---------------------------------------------------------------- + Total forces( 344) : -0.596114E-04 0.374264E-04 0.731863E-03 + atom # 345 + Hellmann-Feynman : 0.643606E-01 -0.286637E-01 0.781665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363918E-04 -0.160797E-04 0.217911E-03 + Hartree pot. SCF incomplete : -0.432032E-06 -0.264756E-06 0.263072E-05 + Pulay + GGA : -0.635363E-01 0.288571E-01 -0.783753E+00 + Van der Waals : 0.186202E-03 -0.122536E-03 0.443461E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.973667E-03 0.545308E-04 -0.142429E-02 + atom # 346 + Hellmann-Feynman : -0.629894E-01 -0.187216E-01 -0.476078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158020E-05 0.321084E-05 -0.227955E-03 + Hartree pot. SCF incomplete : -0.355303E-06 -0.190314E-06 0.120749E-05 + Pulay + GGA : 0.626398E-01 0.184121E-01 0.475411E+00 + Van der Waals : 0.124851E-03 -0.114628E-03 0.226854E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.223528E-03 -0.421037E-03 -0.667046E-03 + atom # 347 + Hellmann-Feynman : -0.821497E-02 -0.386754E-01 0.137802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141164E-04 0.648827E-05 -0.189956E-03 + Hartree pot. SCF incomplete : 0.113815E-06 0.188482E-06 -0.730856E-06 + Pulay + GGA : 0.706568E-02 0.386949E-01 -0.141269E+00 + Van der Waals : 0.899693E-04 -0.867949E-04 0.207325E-03 + ---------------------------------------------------------------- + Total forces( 347) : -0.107333E-02 -0.605952E-04 -0.345027E-02 + atom # 348 + Hellmann-Feynman : 0.837942E-01 -0.736291E-01 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.882784E-04 -0.199163E-02 0.902046E-02 + Hartree pot. SCF incomplete : 0.813658E-06 0.473168E-06 0.135560E-05 + Pulay + GGA : -0.791939E-01 0.746042E-01 0.143335E+02 + Van der Waals : 0.564282E-03 -0.138654E-03 -0.878222E-01 + ---------------------------------------------------------------- + Total forces( 348) : 0.525363E-02 -0.115471E-02 -0.112848E-01 + atom # 349 + Hellmann-Feynman : 0.161358E+00 0.293196E-01 0.286449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610323E-04 -0.621921E-05 0.180862E-02 + Hartree pot. SCF incomplete : 0.632715E-06 0.653282E-06 0.340534E-06 + Pulay + GGA : -0.160672E+00 -0.283490E-01 -0.295812E+00 + Van der Waals : 0.115009E-03 -0.335418E-03 0.262699E-02 + ---------------------------------------------------------------- + Total forces( 349) : 0.740619E-03 0.629579E-03 -0.492648E-02 + atom # 350 + Hellmann-Feynman : 0.227623E+00 -0.333656E-01 -0.202058E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126715E-02 -0.156982E-02 -0.794057E-02 + Hartree pot. SCF incomplete : 0.429689E-06 0.659595E-06 0.182707E-06 + Pulay + GGA : -0.223472E+00 0.344719E-01 0.208468E+01 + Van der Waals : 0.998816E-03 -0.772481E-03 -0.569997E-01 + ---------------------------------------------------------------- + Total forces( 350) : 0.641706E-02 -0.123533E-02 -0.837278E-03 + atom # 351 + Hellmann-Feynman : 0.183403E-01 -0.104503E-01 0.182924E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117129E-03 -0.862855E-04 0.541979E-02 + Hartree pot. SCF incomplete : 0.303317E-07 -0.994304E-08 0.699785E-06 + Pulay + GGA : -0.184667E-01 0.105203E-01 -0.183881E+01 + Van der Waals : 0.361841E-04 -0.201528E-04 0.586049E-01 + ---------------------------------------------------------------- + Total forces( 351) : 0.268813E-04 -0.364609E-04 0.544542E-01 + atom # 352 + Hellmann-Feynman : -0.717463E-01 0.415251E-01 0.144998E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.390280E-03 -0.265956E-03 -0.204272E-02 + Hartree pot. SCF incomplete : 0.294715E-07 -0.126074E-06 0.178311E-05 + Pulay + GGA : 0.684991E-01 -0.396488E-01 -0.145604E+02 + Van der Waals : -0.738442E-04 0.429146E-04 0.884644E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.293079E-02 0.165304E-02 0.258560E-01 + atom # 353 + Hellmann-Feynman : -0.609908E-02 0.353367E-02 -0.100092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131557E-04 0.801431E-05 0.602596E-04 + Hartree pot. SCF incomplete : 0.518875E-07 -0.132397E-07 0.111746E-06 + Pulay + GGA : 0.620237E-02 -0.359835E-02 0.100344E+00 + Van der Waals : 0.283525E-04 -0.147130E-04 -0.307399E-04 + ---------------------------------------------------------------- + Total forces( 353) : 0.118541E-03 -0.713904E-04 0.281177E-03 + atom # 354 + Hellmann-Feynman : -0.376667E-01 -0.305366E-01 -0.244717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105218E-04 -0.184344E-04 -0.141479E-02 + Hartree pot. SCF incomplete : -0.275549E-07 0.104560E-06 -0.122259E-05 + Pulay + GGA : 0.354177E-01 0.292791E-01 0.215373E+00 + Van der Waals : 0.587172E-05 -0.621826E-05 -0.347541E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.223255E-02 -0.128200E-02 -0.342352E-01 + atom # 355 + Hellmann-Feynman : 0.373943E-01 -0.216236E-01 -0.674656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178549E-04 -0.102626E-04 -0.278910E-03 + Hartree pot. SCF incomplete : -0.103505E-06 0.720899E-07 -0.166902E-06 + Pulay + GGA : -0.365472E-01 0.211025E-01 0.655939E+00 + Van der Waals : -0.163938E-04 0.959431E-05 -0.299460E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.848502E-03 -0.521630E-03 -0.192954E-01 + atom # 356 + Hellmann-Feynman : 0.863373E-01 -0.498354E-01 0.422018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500386E-05 -0.325498E-05 0.683570E-04 + Hartree pot. SCF incomplete : 0.886681E-07 -0.723103E-07 0.708481E-06 + Pulay + GGA : -0.861453E-01 0.497239E-01 -0.421251E+00 + Van der Waals : -0.496611E-04 0.307698E-04 -0.343841E-03 + ---------------------------------------------------------------- + Total forces( 356) : 0.147442E-03 -0.841043E-04 0.492047E-03 + atom # 357 + Hellmann-Feynman : -0.896886E-02 -0.541142E-01 0.456181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346771E-05 -0.232561E-04 0.197630E-03 + Hartree pot. SCF incomplete : -0.494166E-07 -0.975819E-07 0.121993E-05 + Pulay + GGA : 0.895194E-02 0.544442E-01 -0.455823E+00 + Van der Waals : 0.311507E-04 0.448095E-04 -0.223915E-03 + ---------------------------------------------------------------- + Total forces( 357) : 0.176455E-04 0.351429E-03 0.332705E-03 + atom # 358 + Hellmann-Feynman : -0.134962E-01 0.775684E-02 -0.383406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140226E-04 -0.835395E-05 -0.112374E-03 + Hartree pot. SCF incomplete : -0.819614E-07 0.383185E-08 -0.128720E-05 + Pulay + GGA : 0.133655E-01 -0.768241E-02 0.384346E+00 + Van der Waals : 0.356129E-04 -0.192230E-04 0.352126E-03 + ---------------------------------------------------------------- + Total forces( 358) : -0.811995E-04 0.468544E-04 0.117812E-02 + atom # 359 + Hellmann-Feynman : -0.110150E-02 0.618974E-03 0.638704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473897E-06 0.113970E-05 0.351116E-03 + Hartree pot. SCF incomplete : 0.405970E-06 0.149483E-06 0.157545E-05 + Pulay + GGA : 0.120652E-02 -0.662161E-03 -0.642474E+00 + Van der Waals : 0.595441E-04 -0.283838E-04 0.340330E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.165443E-03 -0.702811E-04 -0.307691E-02 + atom # 360 + Hellmann-Feynman : -0.622378E-02 -0.277186E-01 -0.397193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148214E-04 -0.521361E-06 -0.234324E-03 + Hartree pot. SCF incomplete : 0.495671E-07 -0.296498E-06 0.970373E-06 + Pulay + GGA : 0.593454E-02 0.277088E-01 0.398082E+00 + Van der Waals : 0.300783E-04 -0.411549E-04 0.191127E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.244286E-03 -0.517612E-04 0.846680E-03 + atom # 361 + Hellmann-Feynman : 0.371565E-01 -0.214389E-01 0.101866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156249E-04 -0.101621E-04 -0.227102E-03 + Hartree pot. SCF incomplete : 0.163892E-06 -0.208746E-07 -0.370964E-06 + Pulay + GGA : -0.369667E-01 0.213420E-01 -0.101612E+00 + Van der Waals : 0.681098E-05 -0.217091E-05 0.152027E-03 + ---------------------------------------------------------------- + Total forces( 361) : 0.212436E-03 -0.109319E-03 0.178071E-03 + atom # 362 + Hellmann-Feynman : 0.580193E-01 -0.336504E-01 -0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.410446E-03 -0.197783E-03 0.575216E-02 + Hartree pot. SCF incomplete : 0.182144E-06 0.284377E-07 -0.128339E-05 + Pulay + GGA : -0.566677E-01 0.328553E-01 0.145307E+02 + Van der Waals : -0.236332E-03 0.138875E-03 -0.884768E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.152590E-02 -0.854004E-03 -0.129545E-01 + atom # 363 + Hellmann-Feynman : 0.728874E-01 -0.436350E-01 0.258333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.602027E-04 0.189923E-04 0.205699E-02 + Hartree pot. SCF incomplete : -0.179315E-06 0.154892E-05 -0.474221E-06 + Pulay + GGA : -0.726411E-01 0.441266E-01 -0.269730E+00 + Van der Waals : -0.981680E-04 0.173699E-04 0.273252E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.208220E-03 0.529559E-03 -0.660846E-02 + atom # 364 + Hellmann-Feynman : 0.505577E-01 -0.293157E-01 -0.184282E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113385E-02 -0.634837E-03 -0.741343E-02 + Hartree pot. SCF incomplete : -0.505558E-06 0.553458E-06 -0.193466E-06 + Pulay + GGA : -0.502380E-01 0.291261E-01 0.190396E+01 + Van der Waals : -0.169105E-03 0.107694E-03 -0.583437E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.128386E-02 -0.716172E-03 -0.461487E-02 + atom # 365 + Hellmann-Feynman : 0.143774E-04 0.213340E-01 0.182920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321014E-11 0.116451E-03 0.541977E-02 + Hartree pot. SCF incomplete : 0.520034E-07 -0.287298E-07 0.815993E-06 + Pulay + GGA : -0.141762E-04 -0.214832E-01 -0.183878E+01 + Van der Waals : 0.403456E-04 -0.271725E-04 0.586068E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.405987E-04 -0.599248E-04 0.544538E-01 + atom # 366 + Hellmann-Feynman : 0.389552E-01 0.225457E-01 0.144784E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202607E-03 0.759696E-04 -0.284293E-02 + Hartree pot. SCF incomplete : -0.214186E-07 0.966940E-07 0.176792E-05 + Pulay + GGA : -0.380178E-01 -0.220074E-01 -0.145381E+02 + Van der Waals : -0.439348E-04 0.161696E-04 0.884424E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.109606E-02 0.630553E-03 0.258983E-01 + atom # 367 + Hellmann-Feynman : -0.653989E-05 -0.704504E-02 -0.100053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101791E-08 -0.147175E-04 0.602795E-04 + Hartree pot. SCF incomplete : 0.996104E-07 -0.495576E-07 0.105387E-06 + Pulay + GGA : 0.569396E-05 0.716384E-02 0.100307E+00 + Van der Waals : -0.356837E-07 0.317145E-04 -0.308875E-04 + ---------------------------------------------------------------- + Total forces( 367) : -0.783015E-06 0.135750E-03 0.283287E-03 + atom # 368 + Hellmann-Feynman : -0.177792E-05 0.213193E-04 -0.266412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110505E-08 -0.225130E-07 -0.140184E-02 + Hartree pot. SCF incomplete : 0.535193E-07 0.195617E-07 -0.157588E-05 + Pulay + GGA : 0.704066E-06 -0.630945E-04 0.238592E+00 + Van der Waals : 0.101535E-06 -0.276766E-06 -0.349801E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.919901E-06 -0.420550E-04 -0.327211E-01 + atom # 369 + Hellmann-Feynman : 0.570935E-01 0.329449E-01 -0.664142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.412756E-05 0.249990E-05 -0.277319E-03 + Hartree pot. SCF incomplete : 0.231979E-08 0.287637E-07 -0.195272E-06 + Pulay + GGA : -0.562761E-01 -0.325034E-01 0.648901E+00 + Van der Waals : 0.816315E-05 0.345649E-05 -0.241956E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.829741E-03 0.447493E-03 -0.157612E-01 + atom # 370 + Hellmann-Feynman : 0.133986E-06 0.996729E-01 0.422040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150104E-08 0.604706E-05 0.690091E-04 + Hartree pot. SCF incomplete : 0.445030E-07 0.941246E-07 0.644605E-06 + Pulay + GGA : -0.631867E-06 -0.994504E-01 -0.421273E+00 + Van der Waals : -0.238542E-06 -0.588523E-04 -0.343208E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.693421E-06 0.169820E-03 0.493047E-03 + atom # 371 + Hellmann-Feynman : 0.176430E-05 0.185308E-04 0.364721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141653E-08 0.486785E-06 0.188352E-03 + Hartree pot. SCF incomplete : -0.843773E-07 0.263617E-07 0.111444E-05 + Pulay + GGA : -0.117294E-05 -0.189102E-04 -0.364444E+00 + Van der Waals : -0.969678E-08 -0.715431E-06 -0.137132E-03 + ---------------------------------------------------------------- + Total forces( 371) : 0.495865E-06 -0.581599E-06 0.329281E-03 + atom # 372 + Hellmann-Feynman : 0.143226E-01 0.831399E-02 -0.379415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191758E-04 -0.111325E-04 -0.121263E-03 + Hartree pot. SCF incomplete : -0.228217E-06 -0.903584E-07 -0.129356E-05 + Pulay + GGA : -0.141435E-01 -0.820905E-02 0.380329E+00 + Van der Waals : 0.540501E-04 0.293535E-04 0.338900E-03 + ---------------------------------------------------------------- + Total forces( 372) : 0.213759E-03 0.123069E-03 0.113067E-02 + atom # 373 + Hellmann-Feynman : -0.101256E-04 -0.126173E-02 0.638697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298212E-08 0.119749E-05 0.350010E-03 + Hartree pot. SCF incomplete : 0.290890E-06 0.291831E-06 0.165774E-05 + Pulay + GGA : 0.741234E-05 0.141619E-02 -0.642468E+00 + Van der Waals : 0.258527E-06 0.553870E-04 0.346212E-03 + ---------------------------------------------------------------- + Total forces( 373) : -0.216685E-05 0.211334E-03 -0.307232E-02 + atom # 374 + Hellmann-Feynman : -0.682989E-05 -0.127159E-04 -0.345692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153052E-07 -0.621414E-06 -0.230154E-03 + Hartree pot. SCF incomplete : -0.317393E-07 -0.721023E-08 0.674721E-06 + Pulay + GGA : 0.669113E-05 0.171022E-04 0.346656E+00 + Van der Waals : 0.918584E-07 0.282598E-05 0.232744E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.939450E-07 0.658357E-05 0.966549E-03 + atom # 375 + Hellmann-Feynman : 0.262325E-01 0.151300E-01 0.953257E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843916E-05 -0.548807E-05 -0.181518E-03 + Hartree pot. SCF incomplete : -0.300132E-08 -0.132740E-06 0.218030E-06 + Pulay + GGA : -0.264918E-01 -0.152611E-01 -0.949595E-01 + Van der Waals : 0.874548E-05 0.124200E-05 0.158291E-03 + ---------------------------------------------------------------- + Total forces( 375) : -0.259052E-03 -0.135402E-03 0.343205E-03 + atom # 376 + Hellmann-Feynman : -0.551641E-04 0.669632E-01 -0.144611E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233729E-06 0.515654E-03 0.576459E-02 + Hartree pot. SCF incomplete : 0.986455E-07 -0.291762E-08 -0.767159E-06 + Pulay + GGA : 0.147798E-04 -0.653698E-01 0.145308E+02 + Van der Waals : 0.639406E-04 -0.358654E-03 -0.884670E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.238887E-04 0.175035E-02 -0.129498E-01 + atom # 377 + Hellmann-Feynman : -0.242135E-04 -0.705004E-04 0.338953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112906E-06 0.227117E-05 0.209198E-02 + Hartree pot. SCF incomplete : 0.472352E-06 0.219154E-06 -0.680953E-06 + Pulay + GGA : 0.161383E-04 0.912615E-04 -0.351337E+00 + Van der Waals : 0.101720E-05 0.856324E-05 0.270356E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.669859E-05 0.318146E-04 -0.758985E-02 + atom # 378 + Hellmann-Feynman : 0.254430E-01 0.144728E-01 -0.180083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186630E-03 0.124913E-03 -0.650387E-02 + Hartree pot. SCF incomplete : -0.150569E-07 0.385783E-08 0.688665E-06 + Pulay + GGA : -0.258810E-01 -0.147584E-01 0.185957E+01 + Van der Waals : -0.204199E-03 -0.650610E-04 -0.581204E-01 + ---------------------------------------------------------------- + Total forces( 378) : -0.455592E-03 -0.225786E-03 -0.587949E-02 + atom # 379 + Hellmann-Feynman : -0.568317E-01 -0.475352E-01 0.191879E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657660E-04 0.311381E-03 0.522824E-02 + Hartree pot. SCF incomplete : -0.956133E-07 0.126042E-07 0.147242E-05 + Pulay + GGA : 0.554614E-01 0.447026E-01 -0.192889E+01 + Van der Waals : 0.552759E-04 -0.228406E-04 0.585718E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.138088E-02 -0.254401E-02 0.537009E-01 + atom # 380 + Hellmann-Feynman : -0.734467E-05 -0.826712E-01 0.144999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334446E-07 0.409495E-03 -0.204228E-02 + Hartree pot. SCF incomplete : -0.105145E-06 0.111846E-06 0.188110E-05 + Pulay + GGA : 0.763445E-05 0.789181E-01 -0.145605E+02 + Van der Waals : -0.362375E-04 -0.207235E-04 0.884629E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.360863E-04 -0.336417E-02 0.258585E-01 + atom # 381 + Hellmann-Feynman : -0.849011E-01 0.548341E-01 -0.151146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352454E-05 0.942955E-06 0.318167E-04 + Hartree pot. SCF incomplete : -0.433900E-07 0.794390E-07 -0.248499E-07 + Pulay + GGA : 0.852803E-01 -0.551833E-01 0.151658E+00 + Van der Waals : 0.417535E-04 -0.188537E-04 0.108134E-03 + ---------------------------------------------------------------- + Total forces( 381) : 0.417418E-03 -0.366969E-03 0.651768E-03 + atom # 382 + Hellmann-Feynman : -0.452735E-01 -0.173271E-01 -0.244706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106068E-04 0.182174E-04 -0.141466E-02 + Hartree pot. SCF incomplete : 0.874750E-07 -0.602992E-07 -0.144769E-05 + Pulay + GGA : 0.430951E-01 0.159442E-01 0.215362E+00 + Van der Waals : -0.262211E-05 0.833572E-05 -0.347707E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.219155E-02 -0.135636E-02 -0.342376E-01 + atom # 383 + Hellmann-Feynman : -0.653470E-05 0.431809E-01 -0.674670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251388E-08 0.205754E-04 -0.278986E-03 + Hartree pot. SCF incomplete : -0.678665E-07 -0.113684E-06 -0.111398E-06 + Pulay + GGA : 0.679517E-05 -0.422322E-01 0.655952E+00 + Van der Waals : -0.903206E-07 -0.178901E-04 -0.299010E-03 + ---------------------------------------------------------------- + Total forces( 383) : 0.997653E-07 0.951278E-03 -0.192954E-01 + atom # 384 + Hellmann-Feynman : -0.598413E-01 0.296145E-01 0.427750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154752E-05 0.508468E-06 0.115014E-03 + Hartree pot. SCF incomplete : 0.418812E-07 -0.438874E-07 0.258603E-06 + Pulay + GGA : 0.597817E-01 -0.298741E-01 -0.427742E+00 + Van der Waals : 0.281667E-04 0.173112E-04 -0.354280E-03 + ---------------------------------------------------------------- + Total forces( 384) : -0.298905E-04 -0.241833E-03 -0.231490E-03 + atom # 385 + Hellmann-Feynman : -0.513493E-01 0.192683E-01 0.456205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187522E-04 0.150525E-04 0.197678E-03 + Hartree pot. SCF incomplete : -0.732004E-07 0.219229E-07 0.118361E-05 + Pulay + GGA : 0.516306E-01 -0.194491E-01 -0.455846E+00 + Van der Waals : 0.500080E-04 0.549596E-05 -0.225985E-03 + ---------------------------------------------------------------- + Total forces( 385) : 0.312496E-03 -0.160236E-03 0.332029E-03 + atom # 386 + Hellmann-Feynman : -0.256902E-05 -0.155854E-01 -0.383432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.505144E-09 0.164275E-04 -0.112054E-03 + Hartree pot. SCF incomplete : -0.400589E-07 -0.903365E-07 -0.126100E-05 + Pulay + GGA : 0.217893E-05 0.154354E-01 0.384370E+00 + Van der Waals : 0.657163E-07 0.403662E-04 0.352668E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.364935E-06 -0.933613E-04 0.117675E-02 + atom # 387 + Hellmann-Feynman : 0.735376E-02 0.700975E-01 0.781710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323423E-04 -0.195205E-04 0.219413E-03 + Hartree pot. SCF incomplete : -0.963320E-06 -0.287210E-06 0.272062E-05 + Pulay + GGA : -0.679286E-02 -0.694308E-01 -0.783795E+00 + Van der Waals : -0.162724E-04 0.189883E-03 0.437230E-03 + ---------------------------------------------------------------- + Total forces( 387) : 0.511321E-03 0.836745E-03 -0.142560E-02 + atom # 388 + Hellmann-Feynman : -0.271629E-01 0.850921E-02 -0.397154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780188E-05 0.124733E-04 -0.234540E-03 + Hartree pot. SCF incomplete : -0.201958E-06 0.248310E-06 0.866529E-06 + Pulay + GGA : 0.270063E-01 -0.874322E-02 0.398047E+00 + Van der Waals : -0.213405E-04 0.366267E-04 0.186200E-03 + ---------------------------------------------------------------- + Total forces( 388) : -0.170345E-03 -0.184669E-03 0.845556E-03 + atom # 389 + Hellmann-Feynman : 0.855429E-06 0.429794E-01 0.101844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704273E-08 0.188749E-04 -0.226227E-03 + Hartree pot. SCF incomplete : 0.170657E-06 0.220979E-06 -0.538983E-06 + Pulay + GGA : -0.202054E-05 -0.427397E-01 -0.101591E+00 + Van der Waals : -0.138141E-06 -0.103231E-04 0.144464E-03 + ---------------------------------------------------------------- + Total forces( 389) : -0.112555E-05 0.248492E-03 0.170483E-03 + atom # 390 + Hellmann-Feynman : -0.215761E-01 0.109668E+00 -0.142659E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173636E-02 0.115724E-02 0.903214E-02 + Hartree pot. SCF incomplete : 0.620819E-06 0.564781E-06 0.128885E-05 + Pulay + GGA : 0.247178E-01 -0.106209E+00 0.143333E+02 + Van der Waals : 0.214258E-03 0.541408E-03 -0.877714E-01 + ---------------------------------------------------------------- + Total forces( 390) : 0.162020E-02 0.515854E-02 -0.112716E-01 + atom # 391 + Hellmann-Feynman : -0.126736E-02 0.848418E-01 0.258384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431688E-04 0.432305E-04 0.205531E-02 + Hartree pot. SCF incomplete : 0.173548E-05 -0.842226E-06 -0.579219E-06 + Pulay + GGA : 0.179242E-02 -0.848061E-01 -0.269793E+00 + Van der Waals : -0.301526E-04 -0.119558E-03 0.274240E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.539805E-03 -0.415144E-04 -0.661167E-02 + atom # 392 + Hellmann-Feynman : 0.816825E-04 0.581323E-01 -0.184278E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332064E-06 0.131123E-02 -0.741036E-02 + Hartree pot. SCF incomplete : 0.957958E-06 -0.347996E-06 -0.500508E-06 + Pulay + GGA : -0.593489E-04 -0.577496E-01 0.190393E+01 + Van der Waals : -0.328043E-04 -0.189840E-03 -0.583600E-01 + ---------------------------------------------------------------- + Total forces( 392) : -0.918073E-05 0.150367E-02 -0.461813E-02 + atom # 393 + Hellmann-Feynman : -0.295270E-01 -0.126890E+00 0.199458E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839908E-04 0.262335E-03 0.489639E-02 + Hartree pot. SCF incomplete : 0.107615E-06 -0.150848E-06 0.204331E-05 + Pulay + GGA : 0.276651E-01 0.121644E+00 -0.200388E+01 + Van der Waals : 0.488247E-04 -0.163732E-04 0.585257E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.172895E-02 -0.500030E-02 0.541186E-01 + atom # 394 + Hellmann-Feynman : -0.926632E-01 -0.116157E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188798E-03 0.552320E-03 -0.131213E-02 + Hartree pot. SCF incomplete : -0.137756E-06 0.106855E-06 0.183140E-05 + Pulay + GGA : 0.891690E-01 0.111065E+00 -0.145222E+02 + Van der Waals : -0.607394E-04 -0.346800E-04 0.885113E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.336630E-02 -0.457378E-02 0.263046E-01 + atom # 395 + Hellmann-Feynman : 0.785026E-01 -0.514198E-01 -0.407313E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186051E-04 -0.993138E-06 0.408312E-04 + Hartree pot. SCF incomplete : 0.250638E-06 -0.296843E-07 0.262979E-06 + Pulay + GGA : -0.787901E-01 0.514240E-01 0.408366E-01 + Van der Waals : -0.433750E-04 0.249556E-04 -0.321894E-05 + ---------------------------------------------------------------- + Total forces( 395) : -0.349208E-03 0.281940E-04 0.143143E-03 + atom # 396 + Hellmann-Feynman : -0.146170E-01 -0.305055E-01 -0.220730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214587E-05 -0.251148E-04 -0.142341E-02 + Hartree pot. SCF incomplete : 0.693669E-07 0.604942E-08 -0.139129E-05 + Pulay + GGA : 0.150700E-01 0.290987E-01 0.190485E+00 + Van der Waals : -0.605222E-05 -0.386679E-05 -0.346926E-02 + ---------------------------------------------------------------- + Total forces( 396) : 0.449155E-03 -0.143579E-02 -0.351395E-01 + atom # 397 + Hellmann-Feynman : -0.507195E-01 -0.387281E-01 -0.688524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169905E-05 -0.349600E-04 -0.279246E-03 + Hartree pot. SCF incomplete : -0.146663E-06 0.457073E-07 -0.157515E-06 + Pulay + GGA : 0.491667E-01 0.379570E-01 0.671098E+00 + Van der Waals : 0.932669E-05 0.182148E-04 -0.268385E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.154535E-02 -0.787810E-03 -0.179739E-01 + atom # 398 + Hellmann-Feynman : 0.989826E-01 -0.905608E-02 0.504793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203492E-05 0.701703E-05 0.120123E-03 + Hartree pot. SCF incomplete : 0.223931E-06 0.145066E-07 0.188687E-06 + Pulay + GGA : -0.991335E-01 0.893025E-02 -0.505632E+00 + Van der Waals : -0.776005E-04 0.148297E-04 -0.449158E-03 + ---------------------------------------------------------------- + Total forces( 398) : -0.230323E-03 -0.103970E-03 -0.116711E-02 + atom # 399 + Hellmann-Feynman : 0.642208E-02 0.160203E-01 0.438678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190416E-04 0.197696E-05 0.178401E-03 + Hartree pot. SCF incomplete : -0.994322E-07 -0.983059E-07 0.130646E-05 + Pulay + GGA : -0.661646E-02 -0.157738E-01 -0.438543E+00 + Van der Waals : -0.734553E-04 0.487358E-04 -0.159474E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.248892E-03 0.297113E-03 0.155652E-03 + atom # 400 + Hellmann-Feynman : -0.625091E-01 0.588590E-01 -0.487718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114804E-04 -0.293337E-07 -0.126348E-03 + Hartree pot. SCF incomplete : -0.840955E-07 0.128650E-06 -0.130059E-05 + Pulay + GGA : 0.624574E-01 -0.589076E-01 0.488175E+00 + Van der Waals : 0.420429E-04 -0.204424E-04 0.401855E-03 + ---------------------------------------------------------------- + Total forces( 400) : 0.173604E-05 -0.688951E-04 0.732055E-03 + atom # 401 + Hellmann-Feynman : -0.697868E-01 0.465704E-01 0.805225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710083E-06 0.439575E-04 0.392817E-03 + Hartree pot. SCF incomplete : -0.816832E-06 0.996348E-07 0.258673E-05 + Pulay + GGA : 0.667384E-01 -0.491025E-01 -0.816866E+00 + Van der Waals : 0.195714E-04 0.185181E-03 0.428869E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.302889E-02 -0.230288E-02 -0.108167E-01 + atom # 402 + Hellmann-Feynman : -0.476434E-01 -0.451381E-01 -0.476124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451599E-05 -0.386182E-06 -0.227599E-03 + Hartree pot. SCF incomplete : -0.387816E-06 -0.240766E-06 0.112957E-05 + Pulay + GGA : 0.471982E-01 0.449980E-01 0.475459E+00 + Van der Waals : -0.338858E-04 0.164757E-03 0.211328E-03 + ---------------------------------------------------------------- + Total forces( 402) : -0.474950E-03 0.239801E-04 -0.679704E-03 + atom # 403 + Hellmann-Feynman : -0.376300E-01 0.122444E-01 0.137756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370595E-06 -0.134235E-04 -0.186633E-03 + Hartree pot. SCF incomplete : 0.410008E-06 0.338210E-06 -0.557871E-06 + Pulay + GGA : 0.370580E-01 -0.132353E-01 -0.141227E+00 + Van der Waals : -0.288995E-04 0.127781E-03 0.187512E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.600158E-03 -0.876148E-03 -0.347104E-02 + atom # 404 + Hellmann-Feynman : 0.207930E+00 0.260254E+00 -0.146495E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527735E-03 0.274836E-02 0.384131E-02 + Hartree pot. SCF incomplete : 0.117082E-05 0.477880E-06 0.991786E-06 + Pulay + GGA : -0.211742E+00 -0.262074E+00 0.147128E+02 + Van der Waals : 0.467211E-02 0.587699E-02 -0.829120E-01 + ---------------------------------------------------------------- + Total forces( 404) : 0.138873E-02 0.680550E-02 -0.157163E-01 + atom # 405 + Hellmann-Feynman : 0.106025E+00 0.125152E+00 0.286423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371080E-04 -0.455415E-04 0.180970E-02 + Hartree pot. SCF incomplete : 0.186611E-05 0.627525E-06 0.816135E-06 + Pulay + GGA : -0.104851E+00 -0.124962E+00 -0.295758E+00 + Van der Waals : -0.265368E-03 0.236775E-03 0.261935E-02 + ---------------------------------------------------------------- + Total forces( 405) : 0.873673E-03 0.381658E-03 -0.490481E-02 + atom # 406 + Hellmann-Feynman : 0.848879E-01 0.213866E+00 -0.202053E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.770356E-03 0.192343E-02 -0.801209E-02 + Hartree pot. SCF incomplete : -0.144387E-06 -0.174396E-06 -0.142189E-06 + Pulay + GGA : -0.817318E-01 -0.210794E+00 0.208468E+01 + Van der Waals : -0.261188E-03 0.125786E-02 -0.569270E-01 + ---------------------------------------------------------------- + Total forces( 406) : 0.212436E-02 0.625335E-02 -0.792408E-03 + atom # 407 + Hellmann-Feynman : -0.124784E+00 0.381079E-01 0.199456E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285643E-03 -0.867398E-04 0.489655E-02 + Hartree pot. SCF incomplete : -0.909857E-07 0.107398E-06 0.196396E-05 + Pulay + GGA : 0.119313E+00 -0.371029E-01 -0.200386E+01 + Van der Waals : 0.494052E-04 -0.185982E-04 0.585234E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.513608E-02 0.899737E-03 0.541161E-01 + atom # 408 + Hellmann-Feynman : -0.801220E-01 -0.461448E-01 0.144654E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.534558E-03 0.267644E-03 -0.908759E-03 + Hartree pot. SCF incomplete : 0.156274E-06 0.480428E-07 0.157329E-05 + Pulay + GGA : 0.758738E-01 0.436876E-01 -0.145248E+02 + Van der Waals : -0.927281E-04 -0.791863E-05 0.885345E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.380626E-02 -0.219743E-02 0.282740E-01 + atom # 409 + Hellmann-Feynman : -0.526105E-02 0.936656E-01 -0.407260E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105913E-04 -0.147205E-04 0.407697E-04 + Hartree pot. SCF incomplete : -0.142680E-07 0.227261E-06 0.302322E-06 + Pulay + GGA : 0.512472E-02 -0.939226E-01 0.408328E-01 + Van der Waals : 0.908619E-06 -0.507770E-04 -0.432840E-05 + ---------------------------------------------------------------- + Total forces( 409) : -0.146019E-03 -0.322300E-03 0.143539E-03 + atom # 410 + Hellmann-Feynman : -0.942197E-01 -0.543758E-01 -0.223963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552379E-05 -0.330826E-05 -0.143977E-02 + Hartree pot. SCF incomplete : -0.154724E-06 -0.872789E-07 -0.128223E-05 + Pulay + GGA : 0.914119E-01 0.527124E-01 0.193122E+00 + Van der Waals : -0.846783E-05 -0.490655E-05 -0.346403E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.282196E-02 -0.167174E-02 -0.357455E-01 + atom # 411 + Hellmann-Feynman : 0.469939E-02 0.269051E-02 -0.684851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165695E-04 -0.958780E-05 -0.283403E-03 + Hartree pot. SCF incomplete : -0.373081E-07 -0.138164E-06 -0.736534E-07 + Pulay + GGA : -0.536944E-02 -0.310874E-02 0.665666E+00 + Van der Waals : -0.220428E-04 -0.128712E-04 -0.272377E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.708701E-03 -0.440827E-03 -0.197408E-01 + atom # 412 + Hellmann-Feynman : 0.416726E-01 0.902385E-01 0.504811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503238E-05 -0.516266E-05 0.119936E-03 + Hartree pot. SCF incomplete : -0.576852E-07 0.211894E-06 0.240366E-06 + Pulay + GGA : -0.418572E-01 -0.903069E-01 -0.505650E+00 + Van der Waals : -0.267935E-04 -0.748016E-04 -0.447036E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.206461E-03 -0.148159E-03 -0.116568E-02 + atom # 413 + Hellmann-Feynman : 0.150768E-01 0.867618E-02 0.442343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109325E-04 0.666138E-05 0.204427E-03 + Hartree pot. SCF incomplete : 0.369601E-08 -0.416292E-07 0.112076E-05 + Pulay + GGA : -0.156350E-01 -0.899944E-02 -0.441828E+00 + Van der Waals : -0.116332E-04 -0.811599E-05 -0.243741E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.558886E-03 -0.324754E-03 0.476755E-03 + atom # 414 + Hellmann-Feynman : 0.478769E-01 0.276540E-01 -0.514374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114520E-04 0.648496E-05 -0.141144E-03 + Hartree pot. SCF incomplete : 0.491852E-07 -0.519022E-07 -0.123302E-05 + Pulay + GGA : -0.480847E-01 -0.277741E-01 0.514367E+00 + Van der Waals : 0.314822E-05 0.206405E-05 0.418005E-03 + ---------------------------------------------------------------- + Total forces( 414) : -0.193097E-03 -0.111621E-03 0.268512E-03 + atom # 415 + Hellmann-Feynman : 0.530699E-02 -0.837689E-01 0.805324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.336907E-04 -0.201778E-04 0.387605E-03 + Hartree pot. SCF incomplete : -0.307000E-06 -0.936092E-06 0.246806E-05 + Pulay + GGA : -0.904638E-02 0.824233E-01 -0.816961E+00 + Van der Waals : 0.164252E-03 -0.404292E-04 0.444632E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.354175E-02 -0.140715E-02 -0.108019E-01 + atom # 416 + Hellmann-Feynman : -0.195288E-01 -0.112492E-01 -0.493150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498789E-05 0.256051E-05 -0.258251E-03 + Hartree pot. SCF incomplete : -0.211224E-06 -0.175402E-06 0.135520E-05 + Pulay + GGA : 0.189564E-01 0.109186E-01 0.491687E+00 + Van der Waals : -0.695481E-05 0.513708E-05 0.243931E-03 + ---------------------------------------------------------------- + Total forces( 416) : -0.574633E-03 -0.323109E-03 -0.147659E-02 + atom # 417 + Hellmann-Feynman : 0.755782E-01 0.436569E-01 0.381409E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116559E-04 0.704635E-05 -0.186061E-03 + Hartree pot. SCF incomplete : 0.501251E-06 0.224964E-06 -0.772241E-06 + Pulay + GGA : -0.771162E-01 -0.445360E-01 -0.440115E-01 + Van der Waals : -0.822306E-04 -0.332082E-04 0.206138E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.160813E-02 -0.905058E-03 -0.585133E-02 + atom # 418 + Hellmann-Feynman : 0.329542E+00 0.497394E-01 -0.146497E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.260385E-02 -0.838672E-03 0.383285E-02 + Hartree pot. SCF incomplete : 0.996832E-06 0.751187E-06 0.994425E-06 + Pulay + GGA : -0.332981E+00 -0.520701E-01 0.147131E+02 + Van der Waals : 0.737944E-02 0.946644E-03 -0.829969E-01 + ---------------------------------------------------------------- + Total forces( 418) : 0.654581E-02 -0.222191E-02 -0.158013E-01 + atom # 419 + Hellmann-Feynman : 0.559587E-01 0.321828E-01 0.414107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233301E-03 0.135835E-03 0.227490E-02 + Hartree pot. SCF incomplete : 0.127808E-05 0.537720E-06 0.492160E-06 + Pulay + GGA : -0.590674E-01 -0.339574E-01 -0.430752E+00 + Van der Waals : -0.207762E-04 0.216262E-04 0.247360E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.289497E-02 -0.161653E-02 -0.118959E-01 + atom # 420 + Hellmann-Feynman : 0.744688E+00 0.429818E+00 -0.128419E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151033E-02 -0.853770E-03 -0.399048E-02 + Hartree pot. SCF incomplete : 0.570267E-06 -0.438145E-07 0.823243E-06 + Pulay + GGA : -0.735010E+00 -0.424306E+00 0.134153E+01 + Van der Waals : 0.236158E-02 0.146966E-02 -0.527833E-01 + ---------------------------------------------------------------- + Total forces( 420) : 0.105306E-01 0.612748E-02 0.574486E-03 + atom # 421 + Hellmann-Feynman : -0.132491E+00 0.766221E-01 0.194088E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273383E-03 -0.176643E-03 0.486721E-02 + Hartree pot. SCF incomplete : -0.248327E-06 0.981418E-07 0.170345E-05 + Pulay + GGA : 0.126542E+00 -0.731914E-01 -0.195225E+01 + Van der Waals : 0.486591E-04 -0.282441E-04 0.584963E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.562745E-02 0.322583E-02 0.519908E-01 + atom # 422 + Hellmann-Feynman : -0.647143E-01 0.374558E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444868E-03 -0.297652E-03 0.328397E-03 + Hartree pot. SCF incomplete : 0.370053E-07 -0.169325E-06 0.205777E-05 + Pulay + GGA : 0.617235E-01 -0.357298E-01 -0.146781E+02 + Van der Waals : -0.671005E-04 0.389602E-04 0.885717E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.261296E-02 0.146718E-02 0.319967E-01 + atom # 423 + Hellmann-Feynman : 0.341342E-01 -0.197100E-01 -0.190196E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234617E-04 0.139786E-04 0.371065E-04 + Hartree pot. SCF incomplete : 0.138767E-06 -0.699372E-08 0.436717E-06 + Pulay + GGA : -0.343857E-01 0.198514E-01 0.188016E-01 + Van der Waals : -0.112823E-05 0.157107E-05 -0.340813E-04 + ---------------------------------------------------------------- + Total forces( 423) : -0.275939E-03 0.156975E-03 -0.214476E-03 + atom # 424 + Hellmann-Feynman : -0.701647E-01 0.155113E-02 -0.183780E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220192E-04 -0.136564E-05 -0.144070E-02 + Hartree pot. SCF incomplete : -0.108174E-06 -0.168867E-07 -0.133180E-05 + Pulay + GGA : 0.665810E-01 -0.224542E-02 0.153326E+00 + Van der Waals : -0.449506E-05 -0.105510E-05 -0.346137E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.361036E-02 -0.696725E-03 -0.353571E-01 + atom # 425 + Hellmann-Feynman : -0.828231E-01 0.477509E-01 -0.748182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.610438E-05 -0.350112E-05 -0.291174E-03 + Hartree pot. SCF incomplete : -0.685005E-07 0.658862E-07 -0.221513E-07 + Pulay + GGA : 0.797853E-01 -0.460301E-01 0.725652E+00 + Van der Waals : -0.142999E-04 0.812734E-05 -0.265630E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.304606E-02 0.172549E-02 -0.230868E-01 + atom # 426 + Hellmann-Feynman : 0.107022E+00 -0.618222E-01 0.517810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.382539E-05 0.214305E-05 0.129542E-03 + Hartree pot. SCF incomplete : 0.377931E-06 -0.237099E-06 0.497447E-06 + Pulay + GGA : -0.107535E+00 0.621163E-01 -0.519096E+00 + Van der Waals : -0.709396E-04 0.433212E-04 -0.502841E-03 + ---------------------------------------------------------------- + Total forces( 426) : -0.586637E-03 0.339300E-03 -0.165871E-02 + atom # 427 + Hellmann-Feynman : -0.159197E-01 0.133783E-01 0.471449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822783E-05 -0.490647E-05 0.203910E-03 + Hartree pot. SCF incomplete : -0.447990E-07 0.584785E-07 0.155221E-05 + Pulay + GGA : 0.154422E-01 -0.131573E-01 -0.471453E+00 + Van der Waals : 0.251141E-04 0.152321E-04 -0.201659E-03 + ---------------------------------------------------------------- + Total forces( 427) : -0.444234E-03 0.231409E-03 -0.254827E-06 + atom # 428 + Hellmann-Feynman : -0.382926E-01 0.220622E-01 -0.541028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348905E-05 0.192694E-05 -0.154477E-03 + Hartree pot. SCF incomplete : 0.615761E-07 -0.253235E-07 -0.170272E-05 + Pulay + GGA : 0.383408E-01 -0.220924E-01 0.541078E+00 + Van der Waals : 0.459448E-04 -0.244260E-04 0.463420E-03 + ---------------------------------------------------------------- + Total forces( 428) : 0.907245E-04 -0.527328E-04 0.357105E-03 + atom # 429 + Hellmann-Feynman : -0.354646E-01 0.203303E-01 0.834746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369529E-04 -0.232416E-04 0.326285E-03 + Hartree pot. SCF incomplete : 0.236568E-06 -0.473287E-07 0.208598E-05 + Pulay + GGA : 0.330798E-01 -0.189272E-01 -0.846896E+00 + Van der Waals : 0.289881E-03 -0.170628E-03 0.287844E-03 + ---------------------------------------------------------------- + Total forces( 429) : -0.205764E-02 0.120915E-02 -0.115340E-01 + atom # 430 + Hellmann-Feynman : 0.646573E-01 -0.228503E-01 -0.509184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215191E-04 -0.268841E-04 -0.257418E-03 + Hartree pot. SCF incomplete : 0.725275E-07 -0.510749E-07 0.638361E-06 + Pulay + GGA : -0.652500E-01 0.230707E-01 0.507644E+00 + Van der Waals : -0.366285E-04 0.308290E-04 0.276883E-03 + ---------------------------------------------------------------- + Total forces( 430) : -0.607749E-03 0.224315E-03 -0.151992E-02 + atom # 431 + Hellmann-Feynman : -0.394752E-01 0.227750E-01 0.937948E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246931E-04 -0.151455E-04 -0.167489E-03 + Hartree pot. SCF incomplete : -0.181423E-06 0.173502E-06 0.430181E-07 + Pulay + GGA : 0.387325E-01 -0.223267E-01 -0.998163E-01 + Van der Waals : 0.755808E-04 -0.473189E-04 0.722980E-04 + ---------------------------------------------------------------- + Total forces( 431) : -0.642608E-03 0.386030E-03 -0.611666E-02 + atom # 432 + Hellmann-Feynman : 0.102501E+01 -0.591913E+00 -0.138180E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397629E-02 -0.225769E-02 0.462280E-02 + Hartree pot. SCF incomplete : -0.885525E-06 0.362546E-06 -0.896118E-06 + Pulay + GGA : -0.103421E+01 0.597193E+00 0.138830E+02 + Van der Waals : 0.945998E-02 -0.546632E-02 -0.796192E-01 + ---------------------------------------------------------------- + Total forces( 432) : 0.423318E-02 -0.244347E-02 -0.996634E-02 + atom # 433 + Hellmann-Feynman : -0.312075E+00 -0.819784E-01 0.263096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180328E-04 -0.302859E-03 0.217547E-02 + Hartree pot. SCF incomplete : 0.209672E-05 0.104750E-05 -0.908978E-06 + Pulay + GGA : 0.307107E+00 0.817118E-01 -0.287753E+00 + Van der Waals : 0.651690E-03 -0.102490E-03 0.265271E-02 + ---------------------------------------------------------------- + Total forces( 433) : -0.429560E-02 -0.670983E-03 -0.198306E-01 + atom # 434 + Hellmann-Feynman : -0.685518E-01 0.389754E-01 -0.258660E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381623E-03 -0.209068E-03 -0.146287E-01 + Hartree pot. SCF incomplete : -0.357237E-06 -0.267050E-07 0.177053E-06 + Pulay + GGA : 0.693150E-01 -0.393826E-01 0.262294E+01 + Van der Waals : 0.421965E-02 -0.243593E-02 -0.413011E-01 + ---------------------------------------------------------------- + Total forces( 434) : 0.536417E-02 -0.305223E-02 -0.195889E-01 + atom # 435 + Hellmann-Feynman : -0.129028E-01 0.731895E-01 0.191877E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319089E-03 -0.127033E-03 0.522828E-02 + Hartree pot. SCF incomplete : -0.961910E-07 0.194094E-06 0.129529E-05 + Pulay + GGA : 0.111380E-01 -0.705917E-01 -0.192887E+01 + Van der Waals : 0.312845E-04 -0.359685E-04 0.585688E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.141453E-02 0.243506E-02 0.536980E-01 + atom # 436 + Hellmann-Feynman : -0.543833E-01 0.138486E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419519E-03 -0.500740E-03 -0.131210E-02 + Hartree pot. SCF incomplete : 0.247715E-06 0.801428E-07 0.177181E-05 + Pulay + GGA : 0.517238E-01 -0.132914E+00 -0.145222E+02 + Van der Waals : -0.771639E-04 0.713418E-04 0.885131E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.231690E-02 0.514335E-02 0.263081E-01 + atom # 437 + Hellmann-Feynman : 0.899093E-01 0.460697E-01 -0.151186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218223E-05 0.346488E-05 0.317481E-04 + Hartree pot. SCF incomplete : 0.605857E-07 0.932969E-07 -0.482476E-07 + Pulay + GGA : -0.903976E-01 -0.462281E-01 0.151698E+00 + Van der Waals : -0.381046E-04 -0.261395E-04 0.108252E-03 + ---------------------------------------------------------------- + Total forces( 437) : -0.524107E-03 -0.181040E-03 0.651696E-03 + atom # 438 + Hellmann-Feynman : -0.525579E-02 0.299480E-02 -0.149885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203025E-04 0.115900E-04 -0.142840E-02 + Hartree pot. SCF incomplete : -0.118572E-06 0.855877E-07 -0.115207E-05 + Pulay + GGA : 0.485780E-02 -0.280938E-02 0.123981E+00 + Van der Waals : -0.636365E-05 0.347515E-05 -0.346324E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.424765E-03 0.200568E-03 -0.307965E-01 + atom # 439 + Hellmann-Feynman : -0.816210E-02 0.632392E-01 -0.688528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295952E-04 0.189915E-04 -0.279508E-03 + Hartree pot. SCF incomplete : 0.396464E-07 0.118204E-06 -0.209383E-06 + Pulay + GGA : 0.829913E-02 -0.615567E-01 0.671102E+00 + Van der Waals : 0.100044E-04 -0.171722E-04 -0.267226E-03 + ---------------------------------------------------------------- + Total forces( 439) : 0.117481E-03 0.168436E-02 -0.179732E-01 + atom # 440 + Hellmann-Feynman : 0.555453E-01 0.369736E-01 0.427756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.917619E-06 -0.145010E-05 0.114246E-03 + Hartree pot. SCF incomplete : 0.978665E-07 -0.271631E-07 0.515095E-06 + Pulay + GGA : -0.557420E-01 -0.367918E-01 -0.427747E+00 + Van der Waals : 0.280094E-05 -0.336269E-04 -0.349384E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.194711E-03 0.146746E-03 -0.225403E-03 + atom # 441 + Hellmann-Feynman : 0.441093E-01 -0.254999E-01 0.487591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136384E-04 -0.768573E-05 0.200422E-03 + Hartree pot. SCF incomplete : -0.297440E-08 -0.349644E-07 0.131123E-05 + Pulay + GGA : -0.443892E-01 0.256585E-01 -0.487100E+00 + Van der Waals : 0.332684E-04 -0.163606E-04 -0.222683E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.233009E-03 0.134580E-03 0.470332E-03 + atom # 442 + Hellmann-Feynman : 0.822214E-01 0.246398E-01 -0.487704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603771E-05 -0.104431E-04 -0.126947E-03 + Hartree pot. SCF incomplete : 0.106633E-07 0.339487E-07 -0.141109E-05 + Pulay + GGA : -0.822394E-01 -0.245693E-01 0.488159E+00 + Van der Waals : -0.382081E-04 -0.269288E-04 0.402571E-03 + ---------------------------------------------------------------- + Total forces( 442) : -0.621714E-04 0.332139E-04 0.730054E-03 + atom # 443 + Hellmann-Feynman : 0.570121E-01 -0.413717E-01 0.781655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427648E-05 0.390651E-04 0.218658E-03 + Hartree pot. SCF incomplete : 0.421602E-06 -0.499698E-06 0.173861E-05 + Pulay + GGA : -0.567404E-01 0.405976E-01 -0.783744E+00 + Van der Waals : 0.193832E-03 -0.976779E-04 0.443345E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.461692E-03 -0.833224E-03 -0.142562E-02 + atom # 444 + Hellmann-Feynman : -0.180591E-01 0.103863E-01 -0.491362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190241E-04 0.983529E-05 -0.224120E-03 + Hartree pot. SCF incomplete : -0.219439E-06 0.899720E-08 0.388030E-06 + Pulay + GGA : 0.178186E-01 -0.102455E-01 0.490660E+00 + Van der Waals : 0.129728E-03 -0.736184E-04 0.272881E-03 + ---------------------------------------------------------------- + Total forces( 444) : -0.130045E-03 0.770667E-04 -0.653197E-03 + atom # 445 + Hellmann-Feynman : 0.293806E-01 0.264246E-01 0.137802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145254E-04 0.688801E-05 -0.189960E-03 + Hartree pot. SCF incomplete : -0.273973E-06 -0.138654E-07 -0.498298E-06 + Pulay + GGA : -0.299568E-01 -0.254205E-01 -0.141267E+00 + Van der Waals : 0.115028E-03 -0.365916E-04 0.205129E-03 + ---------------------------------------------------------------- + Total forces( 445) : -0.476028E-03 0.974382E-03 -0.345049E-02 + atom # 446 + Hellmann-Feynman : 0.105460E+00 -0.359973E-01 -0.142662E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179746E-02 0.987959E-03 0.901734E-02 + Hartree pot. SCF incomplete : -0.323370E-06 0.685608E-07 -0.983038E-07 + Pulay + GGA : -0.104014E+00 0.315012E-01 0.143337E+02 + Van der Waals : 0.405456E-03 -0.415962E-03 -0.878212E-01 + ---------------------------------------------------------------- + Total forces( 446) : 0.364866E-02 -0.392408E-02 -0.112958E-01 + atom # 447 + Hellmann-Feynman : 0.112092E+00 -0.646897E-01 0.250759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314077E-03 0.178998E-03 0.170118E-02 + Hartree pot. SCF incomplete : 0.227680E-06 -0.226556E-06 -0.535779E-06 + Pulay + GGA : -0.109498E+00 0.632324E-01 -0.258456E+00 + Van der Waals : 0.385124E-03 -0.223939E-03 0.275632E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.266455E-02 -0.150249E-02 -0.324020E-02 + atom # 448 + Hellmann-Feynman : 0.142999E+00 -0.180378E+00 -0.202053E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199886E-02 -0.318335E-03 -0.796182E-02 + Hartree pot. SCF incomplete : -0.639684E-06 -0.959441E-06 -0.870222E-07 + Pulay + GGA : -0.141821E+00 0.176296E+00 0.208461E+01 + Van der Waals : 0.114876E-02 -0.479500E-03 -0.570008E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.432477E-02 -0.488023E-02 -0.885029E-03 + atom # 449 + Hellmann-Feynman : 0.520281E-01 0.302024E-01 0.200339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.713597E-04 0.223969E-04 0.532586E-02 + Hartree pot. SCF incomplete : 0.500261E-07 0.229180E-07 0.156734E-05 + Pulay + GGA : -0.498190E-01 -0.289304E-01 -0.200885E+01 + Van der Waals : 0.202554E-04 -0.337868E-04 0.586141E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.230075E-02 0.126071E-02 0.584742E-01 + atom # 450 + Hellmann-Feynman : -0.853741E-01 0.133065E+00 0.142184E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182969E-03 -0.321645E-03 -0.265189E-02 + Hartree pot. SCF incomplete : 0.252502E-07 -0.106489E-07 0.134515E-05 + Pulay + GGA : 0.821123E-01 -0.128893E+00 -0.142894E+02 + Van der Waals : -0.468595E-04 0.500677E-04 0.884548E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.312566E-02 0.390068E-02 0.148341E-01 + atom # 451 + Hellmann-Feynman : 0.716990E-01 0.414088E-01 -0.126947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103829E-04 0.664669E-05 0.442817E-04 + Hartree pot. SCF incomplete : 0.485619E-07 0.348938E-07 0.199060E-07 + Pulay + GGA : -0.716770E-01 -0.413970E-01 0.127405E+00 + Van der Waals : -0.500221E-04 -0.301556E-04 0.613967E-04 + ---------------------------------------------------------------- + Total forces( 451) : -0.175654E-04 -0.117108E-04 0.563722E-03 + atom # 452 + Hellmann-Feynman : 0.758711E-02 0.479065E-01 -0.244672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210968E-04 -0.341163E-07 -0.141470E-02 + Hartree pot. SCF incomplete : -0.131926E-06 0.537313E-07 -0.116092E-05 + Pulay + GGA : -0.766091E-02 -0.453937E-01 0.215329E+00 + Van der Waals : 0.859613E-05 -0.240988E-05 -0.347620E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.442331E-04 0.251043E-02 -0.342352E-01 + atom # 453 + Hellmann-Feynman : 0.326467E-01 0.146872E-02 -0.679880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327801E-05 0.174033E-05 -0.264979E-03 + Hartree pot. SCF incomplete : 0.816024E-08 0.379157E-09 -0.258505E-06 + Pulay + GGA : -0.311689E-01 -0.113931E-02 0.663544E+00 + Van der Waals : 0.237399E-04 0.105560E-04 -0.294115E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.149825E-02 0.341707E-03 -0.168956E-01 + atom # 454 + Hellmann-Feynman : 0.513660E-01 0.296706E-01 0.414345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164663E-04 0.957468E-05 0.727698E-04 + Hartree pot. SCF incomplete : -0.238176E-07 -0.150744E-07 0.408226E-06 + Pulay + GGA : -0.512578E-01 -0.296055E-01 -0.414061E+00 + Van der Waals : -0.100327E-04 -0.724555E-05 -0.322669E-03 + ---------------------------------------------------------------- + Total forces( 454) : 0.114598E-03 0.673606E-04 0.346154E-04 + atom # 455 + Hellmann-Feynman : 0.423572E-01 0.348287E-01 0.456188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221090E-04 0.928735E-05 0.197729E-03 + Hartree pot. SCF incomplete : 0.126364E-07 0.904309E-07 0.112824E-05 + Pulay + GGA : -0.426543E-01 -0.349824E-01 -0.455829E+00 + Van der Waals : -0.204392E-04 -0.478668E-04 -0.225642E-03 + ---------------------------------------------------------------- + Total forces( 455) : -0.295471E-03 -0.192233E-03 0.332202E-03 + atom # 456 + Hellmann-Feynman : 0.683360E-01 -0.408126E-01 -0.409258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418405E-05 -0.307620E-05 -0.120046E-03 + Hartree pot. SCF incomplete : -0.367431E-07 -0.153576E-06 -0.131881E-05 + Pulay + GGA : -0.683223E-01 0.409360E-01 0.409664E+00 + Van der Waals : -0.399784E-04 0.208578E-04 0.345531E-03 + ---------------------------------------------------------------- + Total forces( 456) : -0.221501E-04 0.141082E-03 0.630326E-03 + atom # 457 + Hellmann-Feynman : 0.605965E-02 0.350174E-02 0.600778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250301E-04 0.147628E-04 0.363421E-03 + Hartree pot. SCF incomplete : -0.769429E-06 -0.315030E-06 0.147686E-05 + Pulay + GGA : -0.681953E-02 -0.390967E-02 -0.604409E+00 + Van der Waals : 0.667148E-04 0.275865E-04 0.305516E-03 + ---------------------------------------------------------------- + Total forces( 457) : -0.668901E-03 -0.365896E-03 -0.296104E-02 + atom # 458 + Hellmann-Feynman : 0.209049E-01 0.192794E-01 -0.397174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707208E-05 -0.141387E-04 -0.234607E-03 + Hartree pot. SCF incomplete : 0.327463E-07 0.828404E-07 0.450156E-06 + Pulay + GGA : -0.210379E-01 -0.190176E-01 0.398066E+00 + Van der Waals : 0.509130E-04 -0.259205E-05 0.192445E-03 + ---------------------------------------------------------------- + Total forces( 458) : -0.749776E-04 0.245086E-03 0.849917E-03 + atom # 459 + Hellmann-Feynman : 0.447213E-01 -0.163949E-01 0.191988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196539E-04 0.146515E-04 -0.184277E-03 + Hartree pot. SCF incomplete : -0.800880E-06 -0.487500E-06 -0.178327E-05 + Pulay + GGA : -0.450072E-01 0.160772E-01 -0.191419E+00 + Van der Waals : 0.379773E-04 0.394983E-05 0.573384E-04 + ---------------------------------------------------------------- + Total forces( 459) : -0.229106E-03 -0.299581E-03 0.441223E-03 + atom # 460 + Hellmann-Feynman : 0.117982E+00 0.679964E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249724E-03 0.182272E-03 0.605404E-02 + Hartree pot. SCF incomplete : 0.447765E-06 0.240568E-06 -0.203707E-06 + Pulay + GGA : -0.118313E+00 -0.681672E-01 0.143406E+02 + Van der Waals : 0.995316E-04 0.939086E-05 -0.885569E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.186549E-04 0.211317E-04 -0.126995E-01 + atom # 461 + Hellmann-Feynman : 0.741459E-01 -0.413748E-01 0.258354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165935E-04 -0.591062E-04 0.205654E-02 + Hartree pot. SCF incomplete : 0.318036E-07 0.810873E-06 -0.306569E-06 + Pulay + GGA : -0.744268E-01 0.409440E-01 -0.269763E+00 + Van der Waals : -0.664105E-04 0.869559E-04 0.273559E-02 + ---------------------------------------------------------------- + Total forces( 461) : -0.330679E-03 -0.402113E-03 -0.661717E-02 + atom # 462 + Hellmann-Feynman : 0.466638E-02 0.193984E-01 -0.192665E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705506E-03 0.304743E-03 -0.657906E-02 + Hartree pot. SCF incomplete : 0.101870E-05 0.654680E-06 -0.129687E-05 + Pulay + GGA : -0.534898E-02 -0.221458E-01 0.198763E+01 + Van der Waals : 0.951856E-04 0.108992E-03 -0.582046E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.119108E-03 -0.233299E-02 -0.379957E-02 + atom # 463 + Hellmann-Feynman : 0.568386E-01 -0.475374E-01 0.191878E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.657368E-04 0.311410E-03 0.522824E-02 + Hartree pot. SCF incomplete : 0.135289E-06 -0.131319E-06 0.142295E-05 + Pulay + GGA : -0.554675E-01 0.447049E-01 -0.192888E+01 + Van der Waals : 0.247758E-04 -0.230589E-04 0.585707E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.146171E-02 -0.254429E-02 0.536996E-01 + atom # 464 + Hellmann-Feynman : 0.724655E-01 -0.140295E+00 0.142186E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151739E-03 0.257773E-03 -0.265170E-02 + Hartree pot. SCF incomplete : 0.294539E-07 0.904947E-07 0.124582E-05 + Pulay + GGA : -0.704829E-01 0.135381E+00 -0.142895E+02 + Van der Waals : -0.164711E-04 -0.609668E-06 0.884543E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.181447E-02 -0.465677E-02 0.148387E-01 + atom # 465 + Hellmann-Feynman : 0.848834E-01 0.548287E-01 -0.151137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352007E-05 0.942992E-06 0.318129E-04 + Hartree pot. SCF incomplete : 0.161469E-06 0.794047E-07 -0.952117E-07 + Pulay + GGA : -0.852627E-01 -0.551784E-01 0.151649E+00 + Van der Waals : -0.420622E-04 -0.189504E-04 0.108057E-03 + ---------------------------------------------------------------- + Total forces( 465) : -0.417620E-03 -0.367711E-03 0.651480E-03 + atom # 466 + Hellmann-Feynman : 0.452678E-01 -0.173359E-01 -0.244717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106024E-04 0.182206E-04 -0.141466E-02 + Hartree pot. SCF incomplete : -0.103693E-07 -0.119780E-06 -0.127384E-05 + Pulay + GGA : -0.430925E-01 0.159532E-01 0.215372E+00 + Van der Waals : 0.274966E-05 0.831574E-05 -0.347737E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.218866E-02 -0.135623E-02 -0.342375E-01 + atom # 467 + Hellmann-Feynman : 0.176111E-01 0.275080E-01 -0.679915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.990301E-07 -0.354271E-05 -0.265003E-03 + Hartree pot. SCF incomplete : -0.338116E-07 -0.302048E-07 -0.260615E-06 + Pulay + GGA : -0.165590E-01 -0.264390E-01 0.663578E+00 + Van der Waals : 0.212749E-04 0.149279E-04 -0.295016E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.107328E-02 0.108034E-02 -0.168970E-01 + atom # 468 + Hellmann-Feynman : 0.598303E-01 0.296006E-01 0.427747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155442E-05 0.500351E-06 0.115017E-03 + Hartree pot. SCF incomplete : 0.279472E-07 0.114974E-06 0.605935E-06 + Pulay + GGA : -0.597703E-01 -0.298599E-01 -0.427740E+00 + Van der Waals : -0.286027E-04 0.171791E-04 -0.354394E-03 + ---------------------------------------------------------------- + Total forces( 468) : 0.298277E-04 -0.241520E-03 -0.232612E-03 + atom # 469 + Hellmann-Feynman : 0.513481E-01 0.192652E-01 0.456190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187553E-04 0.150535E-04 0.197677E-03 + Hartree pot. SCF incomplete : 0.233698E-07 -0.601635E-07 0.104834E-05 + Pulay + GGA : -0.516285E-01 -0.194455E-01 -0.455832E+00 + Van der Waals : -0.504448E-04 0.527650E-05 -0.226036E-03 + ---------------------------------------------------------------- + Total forces( 469) : -0.312017E-03 -0.160066E-03 0.330938E-03 + atom # 470 + Hellmann-Feynman : -0.124898E-02 0.796157E-01 -0.409281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361245E-06 0.489016E-05 -0.119517E-03 + Hartree pot. SCF incomplete : -0.169303E-06 0.786812E-07 -0.133243E-05 + Pulay + GGA : 0.136121E-02 -0.796642E-01 0.409682E+00 + Van der Waals : -0.360944E-06 -0.466076E-04 0.345131E-03 + ---------------------------------------------------------------- + Total forces( 470) : 0.111343E-03 -0.902025E-04 0.625948E-03 + atom # 471 + Hellmann-Feynman : -0.735821E-02 0.701140E-01 0.781703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.323363E-04 -0.195107E-04 0.219385E-03 + Hartree pot. SCF incomplete : -0.468661E-06 0.315339E-06 0.160183E-05 + Pulay + GGA : 0.679383E-02 -0.694481E-01 -0.783786E+00 + Van der Waals : 0.159113E-04 0.189861E-03 0.437765E-03 + ---------------------------------------------------------------- + Total forces( 471) : -0.516601E-03 0.836584E-03 -0.142494E-02 + atom # 472 + Hellmann-Feynman : 0.271526E-01 0.850832E-02 -0.397145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779683E-05 0.124847E-04 -0.234547E-03 + Hartree pot. SCF incomplete : 0.316999E-07 0.121883E-07 0.325520E-06 + Pulay + GGA : -0.269960E-01 -0.874186E-02 0.398041E+00 + Van der Waals : 0.212751E-04 0.365919E-04 0.186246E-03 + ---------------------------------------------------------------- + Total forces( 472) : 0.170030E-03 -0.184447E-03 0.847424E-03 + atom # 473 + Hellmann-Feynman : 0.808454E-02 0.469889E-01 0.191975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232164E-04 0.905600E-05 -0.184353E-03 + Hartree pot. SCF incomplete : -0.441542E-06 -0.164103E-06 -0.778625E-06 + Pulay + GGA : -0.851772E-02 -0.470487E-01 -0.191406E+00 + Van der Waals : 0.282035E-04 0.127468E-04 0.504321E-04 + ---------------------------------------------------------------- + Total forces( 473) : -0.382207E-03 -0.381568E-04 0.434716E-03 + atom # 474 + Hellmann-Feynman : 0.214156E-01 0.109511E+00 -0.142660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173641E-02 0.115537E-02 0.903157E-02 + Hartree pot. SCF incomplete : 0.227077E-08 -0.463220E-06 -0.186322E-07 + Pulay + GGA : -0.246115E-01 -0.106009E+00 0.143335E+02 + Van der Waals : -0.118211E-03 0.501808E-03 -0.878029E-01 + ---------------------------------------------------------------- + Total forces( 474) : -0.157771E-02 0.515853E-02 -0.112749E-01 + atom # 475 + Hellmann-Feynman : 0.122339E-02 0.848479E-01 0.258383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434149E-04 0.432412E-04 0.205524E-02 + Hartree pot. SCF incomplete : -0.693252E-06 -0.415319E-06 -0.295249E-06 + Pulay + GGA : -0.176255E-02 -0.848125E-01 -0.269794E+00 + Van der Waals : 0.311036E-04 -0.119612E-03 0.274486E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.552160E-03 -0.413458E-04 -0.661063E-02 + atom # 476 + Hellmann-Feynman : 0.192326E-01 -0.586777E-02 -0.192667E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.602494E-03 0.475941E-03 -0.657246E-02 + Hartree pot. SCF incomplete : -0.669059E-06 -0.488382E-07 -0.197686E-06 + Pulay + GGA : -0.219415E-01 0.662873E-02 0.198764E+01 + Van der Waals : 0.110132E-03 0.628197E-04 -0.581889E-01 + ---------------------------------------------------------------- + Total forces( 476) : -0.199697E-02 0.129967E-02 -0.379752E-02 + atom # 477 + Hellmann-Feynman : 0.623258E-05 -0.152817E+00 0.194093E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.479945E-08 0.296572E-03 0.486710E-02 + Hartree pot. SCF incomplete : 0.429945E-07 -0.243746E-06 0.173463E-05 + Pulay + GGA : -0.599417E-05 0.145944E+00 -0.195230E+01 + Van der Waals : 0.397429E-04 -0.118479E-04 0.584988E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.400291E-04 -0.658808E-02 0.519958E-01 + atom # 478 + Hellmann-Feynman : 0.926448E-01 -0.116156E+00 0.144613E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188827E-03 0.552337E-03 -0.131218E-02 + Hartree pot. SCF incomplete : 0.111231E-06 0.161646E-06 0.185851E-05 + Pulay + GGA : -0.891505E-01 0.111064E+00 -0.145222E+02 + Van der Waals : -0.136180E-04 -0.354780E-04 0.885121E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.329187E-02 -0.457472E-02 0.263064E-01 + atom # 479 + Hellmann-Feynman : 0.796540E-05 0.394662E-01 -0.190661E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370120E-08 -0.265550E-04 0.370190E-04 + Hartree pot. SCF incomplete : 0.131041E-06 0.128328E-06 0.472889E-06 + Pulay + GGA : -0.777216E-05 -0.397596E-01 0.188490E-01 + Van der Waals : -0.124165E-06 -0.213155E-05 -0.351099E-04 + ---------------------------------------------------------------- + Total forces( 479) : 0.203812E-06 -0.321928E-03 -0.214726E-03 + atom # 480 + Hellmann-Feynman : -0.112528E-05 -0.604932E-02 -0.149923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296809E-08 -0.235974E-04 -0.142843E-02 + Hartree pot. SCF incomplete : 0.146992E-07 -0.101117E-06 -0.121445E-05 + Pulay + GGA : 0.158394E-05 0.554779E-02 0.124018E+00 + Van der Waals : 0.333225E-07 -0.545111E-05 -0.346387E-02 + ---------------------------------------------------------------- + Total forces( 480) : 0.509655E-06 -0.530679E-03 -0.307988E-01 + atom # 481 + Hellmann-Feynman : 0.507135E-01 -0.387179E-01 -0.688513E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169501E-05 -0.349631E-04 -0.279250E-03 + Hartree pot. SCF incomplete : 0.735523E-07 0.108124E-09 -0.137135E-06 + Pulay + GGA : -0.491601E-01 0.379471E-01 0.671088E+00 + Van der Waals : -0.946555E-05 0.181913E-04 -0.268427E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.154573E-02 -0.787661E-03 -0.179732E-01 + atom # 482 + Hellmann-Feynman : -0.329693E-05 0.123613E+00 0.517823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115550E-08 -0.389180E-05 0.130413E-03 + Hartree pot. SCF incomplete : 0.610055E-07 0.426360E-06 0.503504E-06 + Pulay + GGA : 0.316325E-05 -0.124202E+00 -0.519109E+00 + Van der Waals : -0.309086E-06 -0.821185E-04 -0.502775E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.380603E-06 -0.674832E-03 -0.165800E-02 + atom # 483 + Hellmann-Feynman : -0.436067E-05 0.509230E-01 0.487567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385242E-08 0.162403E-04 0.200333E-03 + Hartree pot. SCF incomplete : -0.626485E-08 0.956149E-08 0.125839E-05 + Pulay + GGA : 0.460351E-05 -0.512471E-01 -0.487077E+00 + Van der Waals : -0.222642E-06 0.372702E-04 -0.223317E-03 + ---------------------------------------------------------------- + Total forces( 483) : 0.177909E-07 -0.270527E-03 0.468374E-03 + atom # 484 + Hellmann-Feynman : 0.625003E-01 0.588651E-01 -0.487706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114810E-04 -0.287670E-07 -0.126355E-03 + Hartree pot. SCF incomplete : 0.562064E-07 0.759789E-08 -0.136732E-05 + Pulay + GGA : -0.624486E-01 -0.589142E-01 0.488164E+00 + Van der Waals : -0.421203E-04 -0.205713E-04 0.401787E-03 + ---------------------------------------------------------------- + Total forces( 484) : -0.181997E-05 -0.696847E-04 0.732362E-03 + atom # 485 + Hellmann-Feynman : -0.312133E-06 -0.407441E-01 0.834612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233680E-07 0.523732E-04 0.332474E-03 + Hartree pot. SCF incomplete : -0.238850E-06 0.145211E-06 0.173892E-05 + Pulay + GGA : -0.249952E-05 0.380067E-01 -0.846750E+00 + Van der Waals : 0.296363E-06 0.347876E-03 0.257410E-03 + ---------------------------------------------------------------- + Total forces( 485) : -0.273077E-05 -0.233701E-02 -0.115462E-01 + atom # 486 + Hellmann-Feynman : -0.670297E-05 -0.208300E-01 -0.491398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121392E-07 -0.207883E-04 -0.223465E-03 + Hartree pot. SCF incomplete : -0.310388E-07 -0.132267E-06 0.484617E-06 + Pulay + GGA : 0.568551E-05 0.205557E-01 0.490697E+00 + Van der Waals : 0.520645E-07 0.148369E-03 0.262412E-03 + ---------------------------------------------------------------- + Total forces( 486) : -0.984297E-06 -0.146880E-03 -0.661534E-03 + atom # 487 + Hellmann-Feynman : 0.376151E-01 0.122542E-01 0.137749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359411E-06 -0.134241E-04 -0.186621E-03 + Hartree pot. SCF incomplete : -0.855813E-07 -0.359104E-06 -0.278721E-06 + Pulay + GGA : -0.370449E-01 -0.132438E-01 -0.141221E+00 + Van der Waals : 0.288118E-04 0.127817E-03 0.187459E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.598603E-03 -0.875636E-03 -0.347132E-02 + atom # 488 + Hellmann-Feynman : -0.440065E-03 0.118463E+01 -0.138172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424361E-05 0.472872E-02 0.466494E-02 + Hartree pot. SCF incomplete : -0.484106E-07 -0.567079E-06 -0.422688E-06 + Pulay + GGA : 0.542106E-03 -0.119530E+01 0.138822E+02 + Van der Waals : -0.745995E-04 0.109030E-01 -0.794650E-01 + ---------------------------------------------------------------- + Total forces( 488) : 0.231497E-04 0.496290E-02 -0.979645E-02 + atom # 489 + Hellmann-Feynman : 0.456972E-05 0.129464E+00 0.250835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246871E-07 -0.355030E-03 0.170613E-02 + Hartree pot. SCF incomplete : 0.103149E-05 0.117819E-06 -0.470196E-06 + Pulay + GGA : -0.129562E-04 -0.126393E+00 -0.258497E+00 + Van der Waals : -0.506460E-06 0.389093E-03 0.274625E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.788610E-05 0.310522E-02 -0.320961E-02 + atom # 490 + Hellmann-Feynman : -0.846764E-01 0.213864E+00 -0.202049E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770527E-03 0.192321E-02 -0.801223E-02 + Hartree pot. SCF incomplete : -0.303365E-06 -0.291527E-07 -0.271986E-06 + Pulay + GGA : 0.815745E-01 -0.210790E+00 0.208464E+01 + Van der Waals : 0.182364E-03 0.125400E-02 -0.569312E-01 + ---------------------------------------------------------------- + Total forces( 490) : -0.214928E-02 0.625116E-02 -0.794797E-03 + atom # 491 + Hellmann-Feynman : -0.115951E+00 -0.667624E-01 0.197802E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375185E-04 0.268155E-05 0.463357E-02 + Hartree pot. SCF incomplete : -0.562246E-07 -0.495402E-07 0.240369E-05 + Pulay + GGA : 0.113133E+00 0.651316E-01 -0.198817E+01 + Van der Waals : 0.585192E-04 -0.122644E-04 0.584624E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.272174E-02 -0.164049E-02 0.529564E-01 + atom # 492 + Hellmann-Feynman : -0.102643E-04 -0.746153E-01 0.146212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551101E-08 0.472713E-03 0.328375E-03 + Hartree pot. SCF incomplete : -0.167517E-07 0.661571E-07 0.209634E-05 + Pulay + GGA : 0.100765E-04 0.711578E-01 -0.146781E+02 + Van der Waals : -0.377770E-04 -0.102372E-04 0.885713E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.379761E-04 -0.299495E-02 0.319912E-01 + atom # 493 + Hellmann-Feynman : -0.138061E+00 -0.797375E-01 0.797384E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288186E-04 -0.161083E-04 -0.823587E-05 + Hartree pot. SCF incomplete : -0.197267E-07 -0.243007E-07 0.571460E-06 + Pulay + GGA : 0.137808E+00 0.795868E-01 -0.755670E-02 + Van der Waals : 0.100252E-03 0.592320E-04 0.851359E-04 + ---------------------------------------------------------------- + Total forces( 493) : -0.181575E-03 -0.107593E-03 0.494612E-03 + atom # 494 + Hellmann-Feynman : -0.337526E-01 -0.615143E-01 -0.183699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120688E-04 -0.186314E-04 -0.144060E-02 + Hartree pot. SCF incomplete : -0.112367E-09 -0.111203E-06 -0.132272E-05 + Pulay + GGA : 0.313954E-01 0.586944E-01 0.153248E+00 + Van der Waals : -0.305642E-05 -0.387903E-05 -0.346198E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.237236E-02 -0.284246E-02 -0.353549E-01 + atom # 495 + Hellmann-Feynman : 0.391682E-05 -0.956153E-01 -0.748199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261700E-08 0.700101E-05 -0.291049E-03 + Hartree pot. SCF incomplete : 0.473372E-07 -0.894946E-07 -0.219923E-07 + Pulay + GGA : -0.379864E-05 0.920785E-01 0.725668E+00 + Van der Waals : -0.808056E-07 -0.165117E-04 -0.266846E-03 + ---------------------------------------------------------------- + Total forces( 495) : 0.820879E-07 -0.354641E-02 -0.230895E-01 + atom # 496 + Hellmann-Feynman : -0.231273E-01 -0.133922E-01 0.541892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121936E-04 -0.678022E-05 0.117125E-03 + Hartree pot. SCF incomplete : -0.621363E-07 0.559628E-08 0.422170E-06 + Pulay + GGA : 0.232044E-01 0.134347E-01 -0.543056E+00 + Van der Waals : 0.351540E-04 0.214214E-04 -0.408456E-03 + ---------------------------------------------------------------- + Total forces( 496) : 0.999744E-04 0.570945E-04 -0.145577E-02 + atom # 497 + Hellmann-Feynman : 0.360235E-02 -0.204770E-01 0.471449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345112E-06 0.104425E-04 0.204240E-03 + Hartree pot. SCF incomplete : -0.143839E-07 -0.905089E-07 0.141201E-05 + Pulay + GGA : -0.364864E-02 0.199510E-01 -0.471452E+00 + Van der Waals : 0.231722E-04 0.129237E-04 -0.202324E-03 + ---------------------------------------------------------------- + Total forces( 497) : -0.234782E-04 -0.502689E-03 0.434859E-06 + atom # 498 + Hellmann-Feynman : 0.382140E-05 -0.441399E-01 -0.541038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592631E-08 -0.368333E-05 -0.154668E-03 + Hartree pot. SCF incomplete : 0.326529E-07 0.383436E-07 -0.162375E-05 + Pulay + GGA : -0.494072E-05 0.441946E-01 0.541086E+00 + Van der Waals : 0.442871E-07 0.538878E-04 0.463120E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.103645E-05 0.104866E-03 0.355158E-03 + atom # 499 + Hellmann-Feynman : -0.174913E+00 -0.100990E+00 0.670083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148122E-04 -0.488840E-05 0.388724E-03 + Hartree pot. SCF incomplete : -0.535062E-06 -0.354996E-06 0.141844E-05 + Pulay + GGA : 0.172475E+00 0.995978E-01 -0.686466E+00 + Van der Waals : 0.135202E-03 0.108509E-03 0.145559E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.231842E-02 -0.128939E-02 -0.158471E-01 + atom # 500 + Hellmann-Feynman : 0.125155E-01 0.674417E-01 -0.509185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117960E-04 0.321725E-04 -0.256528E-03 + Hartree pot. SCF incomplete : -0.122157E-07 -0.731461E-08 0.606427E-06 + Pulay + GGA : -0.126266E-01 -0.680639E-01 0.507644E+00 + Van der Waals : 0.862043E-05 -0.392683E-04 0.272653E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.114321E-03 -0.629309E-03 -0.152408E-02 + atom # 501 + Hellmann-Feynman : -0.716408E-06 -0.454673E-01 0.937479E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.469591E-08 0.306081E-04 -0.165515E-03 + Hartree pot. SCF incomplete : -0.307037E-09 -0.172850E-06 -0.174614E-06 + Pulay + GGA : 0.528210E-06 0.446161E-01 -0.997727E-01 + Van der Waals : 0.117748E-06 0.104332E-03 0.607368E-04 + ---------------------------------------------------------------- + Total forces( 501) : -0.660612E-07 -0.716393E-03 -0.612983E-02 + atom # 502 + Hellmann-Feynman : 0.414645E+01 0.239297E+01 -0.542895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169545E-01 -0.976119E-02 0.193734E-01 + Hartree pot. SCF incomplete : -0.449128E-06 -0.443422E-06 -0.752759E-06 + Pulay + GGA : -0.416574E+01 -0.240393E+01 0.538788E+01 + Van der Waals : 0.108113E-02 0.470041E-03 -0.835624E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.351710E-01 -0.202494E-01 -0.105262E+00 + atom # 503 + Hellmann-Feynman : -0.226935E+00 -0.229149E+00 0.262734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250704E-03 0.179496E-03 0.218511E-02 + Hartree pot. SCF incomplete : 0.971062E-06 0.867631E-06 -0.900176E-06 + Pulay + GGA : 0.224253E+00 0.225010E+00 -0.287328E+00 + Van der Waals : 0.181962E-03 0.655679E-03 0.261028E-02 + ---------------------------------------------------------------- + Total forces( 503) : -0.275031E-02 -0.330376E-02 -0.197993E-01 + atom # 504 + Hellmann-Feynman : 0.684087E-04 -0.785604E-01 -0.258747E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318388E-07 0.529069E-03 -0.146686E-01 + Hartree pot. SCF incomplete : -0.342110E-06 -0.373474E-06 0.786408E-06 + Pulay + GGA : -0.413564E-04 0.792083E-01 0.262374E+01 + Van der Waals : -0.348246E-04 0.502867E-02 -0.412096E-01 + ---------------------------------------------------------------- + Total forces( 504) : -0.808253E-05 0.620530E-02 -0.196037E-01 + atom # 505 + Hellmann-Feynman : 0.202533E-03 0.632870E-04 -0.523674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.811100E-07 0.124329E-03 0.146954E-01 + Hartree pot. SCF incomplete : 0.299420E-06 -0.270330E-06 0.145403E-04 + Pulay + GGA : -0.179977E-03 -0.126305E-03 0.556422E+01 + Van der Waals : -0.108502E-05 0.696194E-05 -0.100537E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.216893E-04 0.680028E-04 0.241654E+00 + atom # 506 + Hellmann-Feynman : -0.149752E-04 -0.811967E-04 0.100133E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107790E-05 0.121680E-04 -0.542274E+00 + Hartree pot. SCF incomplete : 0.496832E-07 -0.934805E-08 0.993823E-06 + Pulay + GGA : 0.144268E-04 0.718307E-04 -0.938900E+01 + Van der Waals : 0.598557E-07 -0.583302E-07 -0.147573E-01 + ---------------------------------------------------------------- + Total forces( 506) : 0.639139E-06 0.273439E-05 0.673012E-01 + atom # 507 + Hellmann-Feynman : -0.906937E-05 0.302485E-03 0.173884E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102285E-05 -0.176292E-04 -0.555043E-01 + Hartree pot. SCF incomplete : 0.913497E-07 -0.843721E-07 0.203432E-05 + Pulay + GGA : 0.418629E-05 -0.180490E-03 -0.130863E+01 + Van der Waals : 0.344191E-06 -0.171867E-05 -0.328784E-01 + ---------------------------------------------------------------- + Total forces( 507) : -0.342470E-05 0.102563E-03 0.341825E+00 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 92.992 s, Wall clock time: 92.966 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116317548E+08 eV + | Total energy corrected : -0.228525116360843E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525116404138E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.488475131560258E-06 0.206262998338916E-03 0.495725819045416E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 0.859812524640647E-07 -0.113287269642514E-03 -0.145617024519376E-02 + | 7 -0.988221891070127E-06 -0.782428338180217E-06 -0.116944954070884E-02 + | 8 -0.909087356275976E-04 -0.523475578976274E-04 0.356094381023169E-03 + | 9 -0.209340542657899E-05 0.270406803588982E-02 -0.158404968899826E-01 + | 10 -0.605891608932316E-06 0.484473432137043E-05 -0.203720227946981E-02 + | 11 0.642846689370991E-03 0.386512593673667E-03 -0.611866322072620E-02 + | 12 0.532245769901117E-05 0.405530894006107E-01 -0.105253359179176E+00 + | 13 -0.620513966791783E-05 0.270636559836709E-04 -0.313739391403223E-01 + | 14 -0.537655144950236E-02 -0.305143742030742E-02 -0.195957840603174E-01 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 0.201199385291336E-03 0.283276139033613E-03 0.142800926490309E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 0.238269947157157E-04 0.253715271177180E-03 -0.116723729054518E-02 + | 21 -0.422643242751111E-03 0.271376048448119E-03 0.152562185277880E-05 + | 22 -0.258050284865034E-06 0.224625628230996E-03 0.269067098575164E-03 + | 23 -0.528623869337206E-03 0.379220663222527E-02 -0.108128975271137E-01 + | 24 -0.495496774491935E-03 0.420894923583243E-03 -0.152109871947157E-02 + | 25 0.379245194405949E-06 0.186533707812663E-02 -0.583685765016023E-02 + | 26 0.526330767836001E-02 -0.459622165650346E-02 -0.155705181398252E-01 + | 27 -0.155016905025284E-02 0.409049095966099E-02 -0.198179937099373E-01 + | 28 -0.956364808531134E-05 -0.121142590655220E-01 0.509231215072882E-03 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 -0.185555186873753E-03 0.562582949878308E-04 0.388037198143048E-03 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.462470582308547E-03 0.436169928353501E-03 -0.427443607125386E-03 + | 35 0.383417871821050E-03 0.683639264518152E-04 0.155913007524182E-03 + | 36 -0.564381513998407E-04 -0.171067352215683E-03 0.152644864970829E-02 + | 37 -0.515727400290498E-03 0.202832065767915E-03 -0.213993227417046E-02 + | 38 0.254403243386564E-03 0.407293881917867E-03 -0.671474050065978E-03 + | 39 0.459844805440116E-04 0.129779624094912E-02 -0.376945429477027E-02 + | 40 0.543693789645917E-04 0.388462729061072E-03 -0.124154392958666E-01 + | 41 -0.154095195183931E-03 -0.917519761432320E-03 -0.492746185453713E-02 + | 42 0.644456554656024E-03 0.618449306206051E-04 -0.609117509290754E-02 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 -0.405789247306577E-04 -0.193023337909528E-03 0.389050163182390E-03 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 0.145477909630152E-03 -0.619840527235361E-03 -0.431884397371650E-03 + | 49 0.392791533207973E-03 0.227026803511123E-03 0.509238459711821E-03 + | 50 -0.117149679390545E-03 -0.669664710338472E-04 0.870497393088210E-03 + | 51 -0.832561511343367E-04 -0.522398777666702E-03 -0.213647843563459E-02 + | 52 0.239745469213877E-03 0.136309333520265E-03 0.194612597784936E-02 + | 53 -0.199336523179322E-03 -0.108691947399006E-03 0.694196343953850E-03 + | 54 0.340289630972029E-03 -0.104840814746720E-03 -0.124167562305457E-01 + | 55 -0.106623108966237E-02 -0.588198423529742E-03 -0.478857277208866E-02 + | 56 -0.956583920814827E-03 -0.510382276607447E-03 -0.665571531347448E-02 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 0.348769604549028E-03 0.279143089884629E-04 0.142801056143745E-03 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 0.230281688264119E-03 -0.103759867768846E-03 -0.116745837487725E-02 + | 63 0.249573055996175E-03 0.297231772073565E-03 0.154596933935339E-03 + | 64 -0.175112899843917E-03 0.373724041009854E-04 0.152684698174752E-02 + | 65 0.302710191960542E-02 -0.230239139750717E-02 -0.108170255457068E-01 + | 66 0.474976705297687E-03 0.236986776519807E-04 -0.679471606007709E-03 + | 67 0.115159814836198E-02 -0.584790964242597E-03 -0.377357691198745E-02 + | 68 -0.136189852326401E-02 0.681275988502537E-02 -0.157320119751071E-01 + | 69 -0.887989203721803E-03 0.380496854579763E-03 -0.490924675265020E-02 + | 70 0.374419316593234E-03 0.581521442247275E-03 -0.607785785946306E-02 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 0.181084244825158E-03 -0.107684706789064E-03 0.492813548282359E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 -0.100145640771522E-03 0.571691113774589E-04 -0.145589955254215E-02 + | 77 0.235438107119355E-04 -0.502631666229330E-03 0.164659172140569E-05 + | 78 0.192881909399128E-03 -0.111663409754272E-03 0.268699595795014E-03 + | 79 0.231574212572652E-02 -0.128965877356234E-02 -0.158482098618165E-01 + | 80 0.113802821269074E-03 -0.628370980780800E-03 -0.152366524999197E-02 + | 81 0.160869665316952E-02 -0.903950055445760E-03 -0.585256593237049E-02 + | 82 0.352006274731959E-01 -0.202603177832282E-01 -0.105265214365547E+00 + | 83 0.274048026539447E-02 -0.330479673197321E-02 -0.198065521553277E-01 + | 84 -0.105365406809760E-01 0.612465737506542E-02 0.558392249184212E-03 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 0.276091627482364E-03 0.157254825653323E-03 -0.215743061303197E-03 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 0.586446951482496E-03 0.339875657563763E-03 -0.165858299802400E-02 + | 91 0.445725812430464E-03 0.231286730953500E-03 0.243614066730778E-05 + | 92 0.589968579387594E-04 0.372480335129701E-04 0.730471704846162E-03 + | 93 0.205543046590258E-02 0.121026957958487E-02 -0.115355818729899E-01 + | 94 0.607239746271175E-03 0.224466223852654E-03 -0.151954649350239E-02 + | 95 0.107302926412465E-02 -0.602040452356539E-04 -0.344953112045410E-02 + | 96 -0.420649272129669E-02 -0.245447165887693E-02 -0.993959967235678E-02 + | 97 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0.000000000000000E+00 0.000000000000000E+00 + | 493 -0.181574816851848E-03 -0.107592796665894E-03 0.494611832481503E-03 + | 494 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 495 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 496 0.999744400948388E-04 0.570944712627878E-04 -0.145576909839279E-02 + | 497 -0.234781602293926E-04 -0.502688715824607E-03 0.434858749344387E-06 + | 498 -0.103645005835460E-05 0.104865752206722E-03 0.355158006155376E-03 + | 499 -0.231841696967139E-02 -0.128939025377969E-02 -0.158471152106834E-01 + | 500 -0.114321149991740E-03 -0.629308791941663E-03 -0.152407673781307E-02 + | 501 -0.660611529011548E-07 -0.716392869826321E-03 -0.612983244125003E-02 + | 502 -0.351709686028424E-01 -0.202493630801601E-01 -0.105261751713965E+00 + | 503 -0.275030551577384E-02 -0.330375709883442E-02 -0.197993308086036E-01 + | 504 -0.808252679599383E-05 0.620529810672539E-02 -0.196037412589238E-01 + | 505 0.216892781490651E-04 0.680028063704024E-04 0.241653984814000E+00 + | 506 0.639138902201896E-06 0.273438902620030E-05 0.673012315243180E-01 + | 507 -0.342469507992113E-05 0.102562771738236E-03 0.341824770858485E+00 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.761925280 Ha -912146.341481765 eV + C Energy : -706.998017660 Ha -19238.394899286 eV + Total XC Energy : -34227.759942940 Ha -931384.736381051 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.188366749 Ha -860674.006070531 eV + C Energy LDA : -1297.424613092 Ha -35304.720006620 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 13337.806 s 16858.373 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.341825E+00 eV/A. + Maximum force component is 0.341825E+00 eV/A. + Present geometry is not yet converged. + + Relaxation step number 3: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -1.36E-01 eV / -1.00E-01 eV = 1.3505 + | Harmonic / expected gain: -1.39E-01 eV / -1.00E-01 eV = 1.3839 + | Hessian eigenvalues (eV/A^2): 1.80E+00 ... 2.74E+02 + | Use Quasi-Newton step of length |H^-1 F| = 1.73E-01 A. + Finished advancing geometry + | Time : 0.612 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + 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0.28905421 Cu + atom_frac 0.00000268 0.00000566 0.31668337 O + atom_frac 0.00000402 0.00000746 0.30599106 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 001407.762 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55276 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5553 + | Number of centers in hartree multipole : 3562 + | Number of centers in electron density summation: 3062 + | Number of centers in basis integrals : 3207 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3062 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109871811 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165174 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 70.007 + | Standard deviation of batch sizes: 21.578 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 37259.51 kbyte instead of 82278.79 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8190520 + | Numerical average free-atom electrostatic potential : -6.17406962 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032365070 + | Charge integration error : 0.0032365070 + | Normalization factor for density and gradient : 0.9999997792 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032365070 + | Charge integration error : 0.0032365070 + | Normalization factor for density and gradient : 0.9999997792 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2081 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7759538 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9550.167 s, elapsed 12921.798 s + | Time get_set_sparse_local_matrix_scalapack: 1.180791 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.071 s + Finished Gram-Schmidt orthonormalization + | Time : 9.577 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.502 s 77.506 s + | Boundary condition initialization : 2.829 s 2.827 s + | Integration : 38.963 s 38.458 s + | Grid partitioning : 9.617 s 9.616 s + | Preloading free-atom quantities on grid : 7.603 s 7.603 s + | Free-atom superposition energy : 0.520 s 0.521 s + | K.-S. eigenvector reorthonormalization : 9.580 s 9.579 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.470 s + | Time get_set_full_local_matrix_scalapack: 1.826171 s + Time summed over all CPUs for getting density from density matrix: real work 17920.028 s, elapsed 26169.964 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.082 s 56.084 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 001621.355 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : -0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.509221E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148588E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.509326E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01172952 eV/Angstrom + | Dipole correction potential jump : -1.25497054 eV + Time summed over all CPUs for potential: real work 4273.411 s, elapsed 18248.199 s + | RMS charge density error from multipole expansion : 0.435779E-01 + | Average real-space part of the electrostatic potential : -0.24510897 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.058 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11618.882 s, elapsed 14291.249 s + | Time get_set_full_local_matrix_scalapack: 1.597606 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1187E-03, 0.2195E+02 + 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25.36915 + 10096 0.00000 0.932445 25.37312 + 10097 0.00000 0.932495 25.37449 + 10098 0.00000 0.932520 25.37517 + 10099 0.00000 0.932536 25.37560 + 10100 0.00000 0.932558 25.37621 + 10101 0.00000 0.932755 25.38156 + 10102 0.00000 0.932837 25.38379 + 10103 0.00000 0.933387 25.39875 + 10104 0.00000 0.935758 25.46327 + 10105 0.00000 0.936020 25.47041 + 10106 0.00000 0.936169 25.47445 + 10107 0.00000 0.937281 25.50472 + 10108 0.00000 0.937421 25.50852 + 10109 0.00000 0.937791 25.51858 + 10110 0.00000 0.937864 25.52058 + 10111 0.00000 0.938344 25.53364 + 10112 0.00000 0.938513 25.53824 + 10113 0.00000 0.938537 25.53889 + 10114 0.00000 0.938584 25.54018 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90966814 eV (relative to internal zero) + | Occupation number: 1.14360331 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.90758212 eV (relative to internal zero) + | Occupation number: 0.90920188 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00208602 eV between HOMO at k-point 2 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00539416 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.84333162 eV + | Potential vacuum level, "lower" slab surface: 0.41163893 eV + | Work function ("upper" slab surface) : 4.06505692 eV + | Work function ("lower" slab surface) : 5.32002746 eV + | VBM (reference: upper vacuum level) : 4.06633652 eV + | CBM (reference: upper vacuum level) : 4.06425050 eV + + Total energy components: + | Sum of eigenvalues : -488680.98041689 Ha -13297686.05596109 eV + | XC energy correction : -34229.85249355 Ha -931441.67758017 eV + | XC potential correction : 44480.37749268 Ha 1210372.65465852 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 926.74818070 Ha 25218.10107981 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00030664 Ha -0.00834414 eV + | --------------------------- + | Total energy : -839809.90976409 Ha -22852390.36150089 eV + | Total energy, T -> 0 : -839809.91007073 Ha -22852390.36984503 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.91037737 Ha -22852390.37818917 eV + + Derived energy quantities: + | Kinetic energy : 852328.26969416 Ha 23193032.26686748 eV + | Electrostatic energy : -1657908.32696470 Ha -45113980.95078821 eV + | Energy correction for multipole + | error in Hartree potential : -0.08169203 Ha -2.22295332 eV + | Sum of eigenvalues per atom : -26228.17762517 eV + | Total energy (T->0) per atom : -45073.74826399 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74828045 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.395 s + | Time get_set_full_local_matrix_scalapack: 1.795170 s + Time summed over all CPUs for getting density from density matrix: real work 18171.357 s, elapsed 19934.974 s + Integration grid: deviation in total charge ( - N_e) = 1.327862E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1887E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 165.804 s 165.816 s + | Charge density update : 43.695 s 43.698 s + | Density mixing & preconditioning : 0.004 s 0.004 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 35.813 s 35.814 s + | Integration : 28.020 s 28.021 s + | Solution of K.-S. eqns. : 58.105 s 58.114 s + | Total energy evaluation : 0.030 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.309 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 001907.223 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9987384033 + | Charge integration error : -0.0012615967 + | Normalization factor for density and gradient : 1.0000000861 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.401114E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148615E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.401228E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.04627267 eV/Angstrom + | Dipole correction potential jump : 4.95082990 eV + Time summed over all CPUs for potential: real work 4154.613 s, elapsed 4394.158 s + | RMS charge density error from multipole expansion : 0.435077E-01 + | Average real-space part of the electrostatic potential : -0.24535327 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.824 s, elapsed 12630.762 s + | Time get_set_full_local_matrix_scalapack: 1.914636 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.905 s + Finished solving standard eigenproblem + | Time : 21.645 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.42124370 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.42134496 eV (relative to internal zero) + | Occupation number: 1.01142563 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.42113148 eV (relative to internal zero) + | Occupation number: 0.98733837 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00021348 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00050575 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488814.02996230 Ha -13301306.51829866 eV + | XC energy correction : -34229.64571066 Ha -931436.05073156 eV + | XC potential correction : 44480.10710364 Ha 1210365.29699837 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 1050.39386079 Ha 28582.67122251 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00053716 Ha -0.01461681 eV + | --------------------------- + | Total energy : -839819.37723556 Ha -22852647.98450731 eV + | Total energy, T -> 0 : -839819.37777272 Ha -22852647.99912412 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839819.37830987 Ha -22852648.01374093 eV + + Derived energy quantities: + | Kinetic energy : 852316.70708981 Ha 23192717.63239458 eV + | Electrostatic energy : -1657906.43861470 Ha -45113929.56617032 eV + | Energy correction for multipole + | error in Hartree potential : -0.08159004 Ha -2.22017796 eV + | Sum of eigenvalues per atom : -26235.31857653 eV + | Total energy (T->0) per atom : -45074.25640853 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.25643736 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.849923 s + Time summed over all CPUs for getting density from density matrix: real work 18164.060 s, elapsed 19889.721 s + Integration grid: deviation in total charge ( - N_e) = 1.400622E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1179E+01 + | Change of sum of eigenvalues : -0.3620E+04 eV + | Change of total energy : -0.2576E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.319 s 119.281 s + | Charge density update : 43.568 s 43.570 s + | Density mixing & preconditioning : 7.859 s 7.811 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.690 s 8.690 s + | Integration : 24.774 s 24.776 s + | Solution of K.-S. eqns. : 34.289 s 34.294 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 002106.555 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0027055749 + | Charge integration error : 0.0027055749 + | Normalization factor for density and gradient : 0.9999998154 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.401471E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148795E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.401340E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02585281 eV/Angstrom + | Dipole correction potential jump : 2.76605728 eV + Time summed over all CPUs for potential: real work 4155.286 s, elapsed 4394.771 s + | RMS charge density error from multipole expansion : 0.435142E-01 + | Average real-space part of the electrostatic potential : -0.24547900 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.673 s, elapsed 12633.738 s + | Time get_set_full_local_matrix_scalapack: 1.968181 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.678 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96232878 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96351264 eV (relative to internal zero) + | Occupation number: 1.13296303 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95457967 eV (relative to internal zero) + | Occupation number: 0.27312695 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00893297 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488748.43250293 Ha -13299521.52060959 eV + | XC energy correction : -34229.55340188 Ha -931433.53888184 eV + | XC potential correction : 44479.98648456 Ha 1210362.01478629 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 992.24376367 Ha 27000.32657084 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012395 Ha -0.00337282 eV + | --------------------------- + | Total energy : -839811.95818361 Ha -22852446.10183226 eV + | Total energy, T -> 0 : -839811.95830756 Ha -22852446.10520508 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839811.95843151 Ha -22852446.10857790 eV + + Derived energy quantities: + | Kinetic energy : 852323.12466119 Ha 23192892.26339717 eV + | Electrostatic energy : -1657905.52944293 Ha -45113904.82634759 eV + | Energy correction for multipole + | error in Hartree potential : -0.08152503 Ha -2.21840881 eV + | Sum of eigenvalues per atom : -26231.79787102 eV + | Total energy (T->0) per atom : -45073.85819567 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.85820232 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.841303 s + Time summed over all CPUs for getting density from density matrix: real work 18162.327 s, elapsed 19924.219 s + Integration grid: deviation in total charge ( - N_e) = 1.418812E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6627E+01 + | Change of sum of eigenvalues : 0.1785E+04 eV + | Change of total energy : 0.2019E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.410 s 119.372 s + | Charge density update : 43.610 s 43.612 s + | Density mixing & preconditioning : 7.823 s 7.775 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.691 s 8.691 s + | Integration : 24.778 s 24.779 s + | Solution of K.-S. eqns. : 34.352 s 34.360 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 002305.977 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001160312 + | Charge integration error : 0.0001160312 + | Normalization factor for density and gradient : 0.9999999921 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.222312E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148756E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.222600E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01271456 eV/Angstrom + | Dipole correction potential jump : 1.36036330 eV + Time summed over all CPUs for potential: real work 4154.889 s, elapsed 4401.277 s + | RMS charge density error from multipole expansion : 0.434936E-01 + | Average real-space part of the electrostatic potential : -0.24547436 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.250 s, elapsed 12634.876 s + | Time get_set_full_local_matrix_scalapack: 1.916170 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.556 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.06120865 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.06512116 eV (relative to internal zero) + | Occupation number: 1.41995054 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.06012273 eV (relative to internal zero) + | Occupation number: 0.87794674 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00499843 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488765.95736250 Ha -13299998.39630163 eV + | XC energy correction : -34229.53576332 Ha -931433.05891223 eV + | XC potential correction : 44479.96338224 Ha 1210361.38614004 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 1011.94287323 Ha 27536.36661541 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017115 Ha -0.00465735 eV + | --------------------------- + | Total energy : -839809.78939739 Ha -22852387.08615638 eV + | Total energy, T -> 0 : -839809.78956854 Ha -22852387.09081372 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.78973970 Ha -22852387.09547107 eV + + Derived energy quantities: + | Kinetic energy : 852325.07482868 Ha 23192945.33015455 eV + | Electrostatic energy : -1657905.32846275 Ha -45113899.35739869 eV + | Energy correction for multipole + | error in Hartree potential : -0.08149267 Ha -2.21752836 eV + | Sum of eigenvalues per atom : -26232.73845424 eV + | Total energy (T->0) per atom : -45073.74179648 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74180566 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.822798 s + Time summed over all CPUs for getting density from density matrix: real work 18161.606 s, elapsed 19956.982 s + Integration grid: deviation in total charge ( - N_e) = 1.527951E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2203E+01 + | Change of sum of eigenvalues : -0.4769E+03 eV + | Change of total energy : 0.5902E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.248 s 119.211 s + | Charge density update : 43.667 s 43.669 s + | Density mixing & preconditioning : 7.766 s 7.720 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.704 s 8.704 s + | Integration : 24.780 s 24.781 s + | Solution of K.-S. eqns. : 34.190 s 34.196 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 002505.237 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9926533795 + | Charge integration error : -0.0073466205 + | Normalization factor for density and gradient : 1.0000005012 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.356443E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148478E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.356419E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00998334 eV/Angstrom + | Dipole correction potential jump : 1.06814257 eV + Time summed over all CPUs for potential: real work 4157.639 s, elapsed 4400.682 s + | RMS charge density error from multipole expansion : 0.434091E-01 + | Average real-space part of the electrostatic potential : -0.24547959 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.240 s, elapsed 12640.365 s + | Time get_set_full_local_matrix_scalapack: 1.952432 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.573 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.06001952 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.06157642 eV (relative to internal zero) + | Occupation number: 1.17426719 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.05790598 eV (relative to internal zero) + | Occupation number: 0.76501576 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00367044 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00408513 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488749.62572312 Ha -13299553.98978292 eV + | XC energy correction : -34229.52570486 Ha -931432.78520760 eV + | XC potential correction : 44479.95036059 Ha 1210361.03180290 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 995.98724576 Ha 27102.19190148 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00029810 Ha -0.00811164 eV + | --------------------------- + | Total energy : -839809.41634867 Ha -22852376.93498411 eV + | Total energy, T -> 0 : -839809.41664676 Ha -22852376.94309575 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.41694486 Ha -22852376.95120739 eV + + Derived energy quantities: + | Kinetic energy : 852325.56770766 Ha 23192958.74207400 eV + | Electrostatic energy : -1657905.45835147 Ha -45113902.89185052 eV + | Energy correction for multipole + | error in Hartree potential : -0.08194206 Ha -2.22975689 eV + | Sum of eigenvalues per atom : -26231.86191279 eV + | Total energy (T->0) per atom : -45073.72178125 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72179725 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.845383 s + Time summed over all CPUs for getting density from density matrix: real work 18163.396 s, elapsed 19927.490 s + Integration grid: deviation in total charge ( - N_e) = 1.491571E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1404E+01 + | Change of sum of eigenvalues : 0.4444E+03 eV + | Change of total energy : 0.1015E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.394 s 119.357 s + | Charge density update : 43.611 s 43.613 s + | Density mixing & preconditioning : 7.857 s 7.812 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.704 s 8.705 s + | Integration : 24.791 s 24.792 s + | Solution of K.-S. eqns. : 34.283 s 34.288 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 002704.647 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9706111600 + | Charge integration error : -0.0293888400 + | Normalization factor for density and gradient : 1.0000020048 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.393481E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147734E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.393168E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00428542 eV/Angstrom + | Dipole correction potential jump : 0.45850779 eV + Time summed over all CPUs for potential: real work 4155.761 s, elapsed 4397.716 s + | RMS charge density error from multipole expansion : 0.430902E-01 + | Average real-space part of the electrostatic potential : -0.24552175 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.837 s, elapsed 12635.775 s + | Time get_set_full_local_matrix_scalapack: 1.913547 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.550 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97889935 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98378028 eV (relative to internal zero) + | Occupation number: 1.50997382 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96856591 eV (relative to internal zero) + | Occupation number: 0.14391414 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01521437 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02221683 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488682.50866997 Ha -13297727.64184322 eV + | XC energy correction : -34229.45024881 Ha -931430.73194410 eV + | XC potential correction : 44479.85200604 Ha 1210358.35543950 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 929.39702381 Ha 25290.17976799 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012141 Ha -0.00330365 eV + | --------------------------- + | Total energy : -839808.91241597 Ha -22852363.22227780 eV + | Total energy, T -> 0 : -839808.91253738 Ha -22852363.22558145 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.91265878 Ha -22852363.22888510 eV + + Derived energy quantities: + | Kinetic energy : 852326.09415603 Ha 23192973.06746289 eV + | Electrostatic energy : -1657905.55632318 Ha -45113905.55779658 eV + | Energy correction for multipole + | error in Hartree potential : -0.08354680 Ha -2.27342419 eV + | Sum of eigenvalues per atom : -26228.25964861 eV + | Total energy (T->0) per atom : -45073.69472501 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69473153 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.275 s + | Time get_set_full_local_matrix_scalapack: 1.897172 s + Time summed over all CPUs for getting density from density matrix: real work 18168.771 s, elapsed 19953.920 s + Integration grid: deviation in total charge ( - N_e) = 1.746230E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1215E+01 + | Change of sum of eigenvalues : 0.1826E+04 eV + | Change of total energy : 0.1371E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.409 s 119.370 s + | Charge density update : 43.717 s 43.720 s + | Density mixing & preconditioning : 7.867 s 7.818 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.696 s 8.697 s + | Integration : 24.782 s 24.784 s + | Solution of K.-S. eqns. : 34.207 s 34.210 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 002904.068 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9740488738 + | Charge integration error : -0.0259511262 + | Normalization factor for density and gradient : 1.0000017703 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.410096E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147303E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.410121E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148465 eV/Angstrom + | Dipole correction potential jump : -0.15884620 eV + Time summed over all CPUs for potential: real work 4155.487 s, elapsed 4399.323 s + | RMS charge density error from multipole expansion : 0.428173E-01 + | Average real-space part of the electrostatic potential : -0.24564397 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.209 s, elapsed 12637.858 s + | Time get_set_full_local_matrix_scalapack: 1.978475 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.919 s + Finished solving standard eigenproblem + | Time : 21.662 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.90002843 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90047979 eV (relative to internal zero) + | Occupation number: 1.05089626 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89925915 eV (relative to internal zero) + | Occupation number: 0.91336676 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00122064 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488645.11410115 Ha -13296710.08385269 eV + | XC energy correction : -34229.28411277 Ha -931426.21115233 eV + | XC potential correction : 44479.63471259 Ha 1210352.44258381 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 892.22618133 Ha 24278.70968125 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00020128 Ha -0.00547723 eV + | --------------------------- + | Total energy : -839808.73984703 Ha -22852358.52643793 eV + | Total energy, T -> 0 : -839808.74004831 Ha -22852358.53191516 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.74024960 Ha -22852358.53739239 eV + + Derived energy quantities: + | Kinetic energy : 852325.06383550 Ha 23192945.03101484 eV + | Electrostatic energy : -1657904.51956976 Ha -45113877.34630045 eV + | Energy correction for multipole + | error in Hartree potential : -0.08477915 Ha -2.30695792 eV + | Sum of eigenvalues per atom : -26226.25263087 eV + | Total energy (T->0) per atom : -45073.68546729 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68547809 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.525 s + | Time get_set_full_local_matrix_scalapack: 1.695898 s + Time summed over all CPUs for getting density from density matrix: real work 18160.475 s, elapsed 19920.245 s + Integration grid: deviation in total charge ( - N_e) = 1.928129E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8013E+00 + | Change of sum of eigenvalues : 0.1018E+04 eV + | Change of total energy : 0.4696E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.623 s 119.584 s + | Charge density update : 43.698 s 43.700 s + | Density mixing & preconditioning : 7.857 s 7.809 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.700 s 8.700 s + | Integration : 24.787 s 24.787 s + | Solution of K.-S. eqns. : 34.441 s 34.445 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 003103.700 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9909885211 + | Charge integration error : -0.0090114789 + | Normalization factor for density and gradient : 1.0000006147 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.343306E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147006E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.343389E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00246268 eV/Angstrom + | Dipole correction potential jump : 0.26348789 eV + Time summed over all CPUs for potential: real work 4155.234 s, elapsed 4399.013 s + | RMS charge density error from multipole expansion : 0.426527E-01 + | Average real-space part of the electrostatic potential : -0.24587894 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.195 s, elapsed 12628.318 s + | Time get_set_full_local_matrix_scalapack: 1.945553 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.924 s + Finished solving standard eigenproblem + | Time : 21.570 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.84302296 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.84517815 eV (relative to internal zero) + | Occupation number: 1.23947409 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.84293667 eV (relative to internal zero) + | Occupation number: 0.99026317 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00224149 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00478065 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488628.44408675 Ha -13296256.46968126 eV + | XC energy correction : -34229.02725856 Ha -931419.22179361 eV + | XC potential correction : 44479.29843098 Ha 1210343.29189558 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 875.53008732 Ha 23824.38584741 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00039267 Ha -0.01068508 eV + | --------------------------- + | Total energy : -839808.84535404 Ha -22852361.39742985 eV + | Total energy, T -> 0 : -839808.84574671 Ha -22852361.40811493 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.84613938 Ha -22852361.41880000 eV + + Derived energy quantities: + | Kinetic energy : 852322.00948134 Ha 23192861.91780933 eV + | Electrostatic energy : -1657901.82757682 Ha -45113804.09344556 eV + | Energy correction for multipole + | error in Hartree potential : -0.08532831 Ha -2.32190142 eV + | Sum of eigenvalues per atom : -26225.35792837 eV + | Total energy (T->0) per atom : -45073.69114027 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69116134 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.824072 s + Time summed over all CPUs for getting density from density matrix: real work 18157.072 s, elapsed 19910.747 s + Integration grid: deviation in total charge ( - N_e) = 1.764420E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5370E+00 + | Change of sum of eigenvalues : 0.4536E+03 eV + | Change of total energy : -0.2871E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.357 s 119.325 s + | Charge density update : 43.580 s 43.582 s + | Density mixing & preconditioning : 7.853 s 7.809 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.699 s 8.699 s + | Integration : 24.767 s 24.769 s + | Solution of K.-S. eqns. : 34.313 s 34.318 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 003303.076 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0023055031 + | Charge integration error : 0.0023055031 + | Normalization factor for density and gradient : 0.9999998427 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.600422E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146923E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.599903E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00090314 eV/Angstrom + | Dipole correction potential jump : -0.09662921 eV + Time summed over all CPUs for potential: real work 4154.553 s, elapsed 4394.673 s + | RMS charge density error from multipole expansion : 0.425713E-01 + | Average real-space part of the electrostatic potential : -0.24603801 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.548 s, elapsed 12633.307 s + | Time get_set_full_local_matrix_scalapack: 1.932274 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.545 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.90473698 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.91018574 eV (relative to internal zero) + | Occupation number: 1.55903856 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89101271 eV (relative to internal zero) + | Occupation number: 0.05226982 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01917303 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488645.96196692 Ha -13296733.15545417 eV + | XC energy correction : -34228.82634716 Ha -931413.75471636 eV + | XC potential correction : 44479.03500803 Ha 1210336.12379234 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 893.26483508 Ha 24306.97288767 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013093 Ha -0.00356276 eV + | --------------------------- + | Total energy : -839808.69099801 Ha -22852357.19718849 eV + | Total energy, T -> 0 : -839808.69112894 Ha -22852357.20075125 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.69125987 Ha -22852357.20431401 eV + + Derived energy quantities: + | Kinetic energy : 852319.41543171 Ha 23192791.33012754 eV + | Electrostatic energy : -1657899.28008256 Ha -45113734.77259967 eV + | Energy correction for multipole + | error in Hartree potential : -0.08521415 Ha -2.31879505 eV + | Sum of eigenvalues per atom : -26226.29813699 eV + | Total energy (T->0) per atom : -45073.68284172 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68284875 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.525 s + | Time get_set_full_local_matrix_scalapack: 1.713635 s + Time summed over all CPUs for getting density from density matrix: real work 18168.104 s, elapsed 19919.879 s + Integration grid: deviation in total charge ( - N_e) = 1.946319E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6309E+00 + | Change of sum of eigenvalues : -0.4767E+03 eV + | Change of total energy : 0.4200E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.401 s 119.363 s + | Charge density update : 43.718 s 43.721 s + | Density mixing & preconditioning : 7.853 s 7.805 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.777 s 24.779 s + | Solution of K.-S. eqns. : 34.221 s 34.225 s + | Total energy evaluation : 0.007 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 003502.489 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001130238 + | Charge integration error : 0.0001130238 + | Normalization factor for density and gradient : 0.9999999923 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.563481E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146817E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.564246E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00389463 eV/Angstrom + | Dipole correction potential jump : -0.41669628 eV + Time summed over all CPUs for potential: real work 4154.860 s, elapsed 4397.449 s + | RMS charge density error from multipole expansion : 0.425152E-01 + | Average real-space part of the electrostatic potential : -0.24613668 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.590 s, elapsed 12633.317 s + | Time get_set_full_local_matrix_scalapack: 1.955752 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.948 s + Finished solving standard eigenproblem + | Time : 21.592 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92742758 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92845000 eV (relative to internal zero) + | Occupation number: 1.11496758 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92516442 eV (relative to internal zero) + | Occupation number: 0.74892348 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00328559 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00956484 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488667.55167813 Ha -13297320.64138714 eV + | XC energy correction : -34228.69973469 Ha -931410.30941561 eV + | XC potential correction : 44478.86891528 Ha 1210331.60417869 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 914.91458510 Ha 24896.09255982 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014069 Ha -0.00382838 eV + | --------------------------- + | Total energy : -839808.67043947 Ha -22852356.63776221 eV + | Total energy, T -> 0 : -839808.67058016 Ha -22852356.64159059 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67072085 Ha -22852356.64541898 eV + + Derived energy quantities: + | Kinetic energy : 852317.72363505 Ha 23192745.29399802 eV + | Electrostatic energy : -1657897.69433983 Ha -45113691.62234461 eV + | Energy correction for multipole + | error in Hartree potential : -0.08519646 Ha -2.31831358 eV + | Sum of eigenvalues per atom : -26227.45688637 eV + | Total energy (T->0) per atom : -45073.68173884 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68174639 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.820895 s + Time summed over all CPUs for getting density from density matrix: real work 18165.888 s, elapsed 19939.923 s + Integration grid: deviation in total charge ( - N_e) = 1.873559E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3461E+00 + | Change of sum of eigenvalues : -0.5875E+03 eV + | Change of total energy : 0.5594E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.423 s 119.389 s + | Charge density update : 43.630 s 43.632 s + | Density mixing & preconditioning : 7.852 s 7.807 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.778 s 24.780 s + | Solution of K.-S. eqns. : 34.329 s 34.333 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 003701.923 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0042715919 + | Charge integration error : 0.0042715919 + | Normalization factor for density and gradient : 0.9999997086 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.176944E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146767E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.176987E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00208665 eV/Angstrom + | Dipole correction potential jump : -0.22325548 eV + Time summed over all CPUs for potential: real work 4155.273 s, elapsed 4395.810 s + | RMS charge density error from multipole expansion : 0.424912E-01 + | Average real-space part of the electrostatic potential : -0.24623526 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.548 s, elapsed 12639.496 s + | Time get_set_full_local_matrix_scalapack: 1.936957 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93629634 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93798400 eV (relative to internal zero) + | Occupation number: 1.18863967 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93306862 eV (relative to internal zero) + | Occupation number: 0.64805320 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00491538 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00932274 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488674.35156975 Ha -13297505.67585266 eV + | XC energy correction : -34228.59368924 Ha -931407.42377211 eV + | XC potential correction : 44478.72982351 Ha 1210327.81929922 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 921.75758593 Ha 25082.30008667 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00020588 Ha -0.00560228 eV + | --------------------------- + | Total energy : -839808.66037657 Ha -22852356.36393684 eV + | Total energy, T -> 0 : -839808.66058245 Ha -22852356.36953912 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66078833 Ha -22852356.37514141 eV + + Derived energy quantities: + | Kinetic energy : 852316.17606707 Ha 23192703.18253078 eV + | Electrostatic energy : -1657896.24275441 Ha -45113652.12269551 eV + | Energy correction for multipole + | error in Hartree potential : -0.08507642 Ha -2.31504730 eV + | Sum of eigenvalues per atom : -26227.82184586 eV + | Total energy (T->0) per atom : -45073.68120225 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68121330 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.855821 s + Time summed over all CPUs for getting density from density matrix: real work 18165.652 s, elapsed 19919.520 s + Integration grid: deviation in total charge ( - N_e) = 1.746230E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2981E+00 + | Change of sum of eigenvalues : -0.1850E+03 eV + | Change of total energy : 0.2738E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.288 s 119.256 s + | Charge density update : 43.612 s 43.614 s + | Density mixing & preconditioning : 7.765 s 7.723 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 24.789 s 24.791 s + | Solution of K.-S. eqns. : 34.284 s 34.289 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 003901.224 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016594694 + | Charge integration error : 0.0016594694 + | Normalization factor for density and gradient : 0.9999998868 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.470884E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146849E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.470866E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00184872 eV/Angstrom + | Dipole correction potential jump : -0.19779899 eV + Time summed over all CPUs for potential: real work 4156.030 s, elapsed 4707.280 s + | RMS charge density error from multipole expansion : 0.424950E-01 + | Average real-space part of the electrostatic potential : -0.24624948 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11816.585 s, elapsed 12631.961 s + | Time get_set_full_local_matrix_scalapack: 1.919676 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.661 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93008216 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94445476 eV (relative to internal zero) + | Occupation number: 1.95790623 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92866837 eV (relative to internal zero) + | Occupation number: 0.84152755 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01578638 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488669.43888633 Ha -13297371.99493523 eV + | XC energy correction : -34228.59532239 Ha -931407.46821251 eV + | XC potential correction : 44478.73180980 Ha 1210327.87334871 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 916.84824223 Ha 24948.71004756 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018143 Ha -0.00493703 eV + | --------------------------- + | Total energy : -839808.65668373 Ha -22852356.26344944 eV + | Total energy, T -> 0 : -839808.65686516 Ha -22852356.26838647 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65704659 Ha -22852356.27332350 eV + + Derived energy quantities: + | Kinetic energy : 852316.15151801 Ha 23192702.51451688 eV + | Electrostatic energy : -1657896.21287935 Ha -45113651.30975381 eV + | Energy correction for multipole + | error in Hartree potential : -0.08501316 Ha -2.31332585 eV + | Sum of eigenvalues per atom : -26227.55817541 eV + | Total energy (T->0) per atom : -45073.68100273 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68101247 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.299 s + | Time get_set_full_local_matrix_scalapack: 1.869947 s + Time summed over all CPUs for getting density from density matrix: real work 18161.170 s, elapsed 19892.376 s + Integration grid: deviation in total charge ( - N_e) = 2.110028E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2962E+00 + | Change of sum of eigenvalues : 0.1337E+03 eV + | Change of total energy : 0.1005E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.965 s 119.933 s + | Charge density update : 43.590 s 43.593 s + | Density mixing & preconditioning : 7.851 s 7.810 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.301 s 9.302 s + | Integration : 24.775 s 24.776 s + | Solution of K.-S. eqns. : 34.305 s 34.311 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 004101.205 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0089659351 + | Charge integration error : 0.0089659351 + | Normalization factor for density and gradient : 0.9999993884 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.222730E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147073E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.222655E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00190528 eV/Angstrom + | Dipole correction potential jump : -0.20385033 eV + Time summed over all CPUs for potential: real work 4154.673 s, elapsed 4397.583 s + | RMS charge density error from multipole expansion : 0.423880E-01 + | Average real-space part of the electrostatic potential : -0.24672585 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.920 s, elapsed 12626.992 s + | Time get_set_full_local_matrix_scalapack: 1.905739 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.604 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93617299 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95324349 eV (relative to internal zero) + | Occupation number: 1.98422734 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93611464 eV (relative to internal zero) + | Occupation number: 0.99341610 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01712885 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488675.20874879 Ha -13297529.00088122 eV + | XC energy correction : -34228.18308071 Ha -931396.25054573 eV + | XC potential correction : 44478.19020965 Ha 1210313.13565904 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 922.76224827 Ha 25109.63833965 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014888 Ha -0.00405124 eV + | --------------------------- + | Total energy : -839808.64189862 Ha -22852355.86112623 eV + | Total energy, T -> 0 : -839808.64204750 Ha -22852355.86517747 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64219638 Ha -22852355.86922872 eV + + Derived energy quantities: + | Kinetic energy : 852310.55445291 Ha 23192550.21062625 eV + | Electrostatic energy : -1657891.01327082 Ha -45113509.82120676 eV + | Energy correction for multipole + | error in Hartree potential : -0.08473596 Ha -2.30578272 eV + | Sum of eigenvalues per atom : -26227.86785184 eV + | Total energy (T->0) per atom : -45073.68020745 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68021544 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.292 s + | Time get_set_full_local_matrix_scalapack: 1.852861 s + Time summed over all CPUs for getting density from density matrix: real work 18165.449 s, elapsed 19948.207 s + Integration grid: deviation in total charge ( - N_e) = 2.110028E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2714E+00 + | Change of sum of eigenvalues : -0.1570E+03 eV + | Change of total energy : 0.4023E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.393 s 119.359 s + | Charge density update : 43.675 s 43.678 s + | Density mixing & preconditioning : 7.846 s 7.802 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.696 s 8.697 s + | Integration : 24.765 s 24.766 s + | Solution of K.-S. eqns. : 34.267 s 34.274 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 004300.612 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0047569938 + | Charge integration error : 0.0047569938 + | Normalization factor for density and gradient : 0.9999996755 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.160426E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147079E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.164522E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00247668 eV/Angstrom + | Dipole correction potential jump : -0.26498654 eV + Time summed over all CPUs for potential: real work 4154.609 s, elapsed 4396.930 s + | RMS charge density error from multipole expansion : 0.423716E-01 + | Average real-space part of the electrostatic potential : -0.24686129 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.995 s, elapsed 12633.453 s + | Time get_set_full_local_matrix_scalapack: 1.972168 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92564818 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92929214 eV (relative to internal zero) + | Occupation number: 1.39368083 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92281145 eV (relative to internal zero) + | Occupation number: 0.68829225 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00648069 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488671.33060544 Ha -13297423.47123117 eV + | XC energy correction : -34228.07313372 Ha -931393.25873580 eV + | XC potential correction : 44478.04570002 Ha 1210309.20335175 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 918.92376945 Ha 25005.18801673 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014860 Ha -0.00404355 eV + | --------------------------- + | Total energy : -839808.63679672 Ha -22852355.72229645 eV + | Total energy, T -> 0 : -839808.63694532 Ha -22852355.72634000 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63709392 Ha -22852355.73038356 eV + + Derived energy quantities: + | Kinetic energy : 852308.95886515 Ha 23192506.79247438 eV + | Electrostatic energy : -1657889.52252815 Ha -45113469.25603504 eV + | Energy correction for multipole + | error in Hartree potential : -0.08465722 Ha -2.30364012 eV + | Sum of eigenvalues per atom : -26227.65970657 eV + | Total energy (T->0) per atom : -45073.67993361 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67994158 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.820814 s + Time summed over all CPUs for getting density from density matrix: real work 18167.588 s, elapsed 19947.161 s + Integration grid: deviation in total charge ( - N_e) = 2.182787E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1816E+00 + | Change of sum of eigenvalues : 0.1055E+03 eV + | Change of total energy : 0.1388E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.365 s 119.333 s + | Charge density update : 43.655 s 43.658 s + | Density mixing & preconditioning : 7.852 s 7.809 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.777 s 24.779 s + | Solution of K.-S. eqns. : 34.246 s 34.250 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 004459.989 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0171365232 + | Charge integration error : 0.0171365232 + | Normalization factor for density and gradient : 0.9999988310 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.160246E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146951E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.160033E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00067236 eV/Angstrom + | Dipole correction potential jump : 0.07193750 eV + Time summed over all CPUs for potential: real work 4154.411 s, elapsed 4395.617 s + | RMS charge density error from multipole expansion : 0.423637E-01 + | Average real-space part of the electrostatic potential : -0.24717740 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.302 s, elapsed 12630.677 s + | Time get_set_full_local_matrix_scalapack: 1.945136 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.593 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94443614 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95085323 eV (relative to internal zero) + | Occupation number: 1.63586535 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92990917 eV (relative to internal zero) + | Occupation number: 0.03993481 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02094406 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488678.08907965 Ha -13297607.37867147 eV + | XC energy correction : -34227.85887174 Ha -931387.42837059 eV + | XC potential correction : 44477.76403122 Ha 1210301.53875391 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 925.71049335 Ha 25189.86417018 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012226 Ha -0.00332691 eV + | --------------------------- + | Total energy : -839808.67595384 Ha -22852356.78781594 eV + | Total energy, T -> 0 : -839808.67607611 Ha -22852356.79114285 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67619837 Ha -22852356.79446976 eV + + Derived energy quantities: + | Kinetic energy : 852305.63818233 Ha 23192416.43209726 eV + | Electrostatic energy : -1657886.45526444 Ha -45113385.79154261 eV + | Energy correction for multipole + | error in Hartree potential : -0.08437314 Ha -2.29591008 eV + | Sum of eigenvalues per atom : -26228.02244314 eV + | Total energy (T->0) per atom : -45073.68203381 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68204037 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.845110 s + Time summed over all CPUs for getting density from density matrix: real work 18163.755 s, elapsed 19941.097 s + Integration grid: deviation in total charge ( - N_e) = 2.291927E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1394E+00 + | Change of sum of eigenvalues : -0.1839E+03 eV + | Change of total energy : -0.1066E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.376 s 119.343 s + | Charge density update : 43.640 s 43.642 s + | Density mixing & preconditioning : 7.850 s 7.809 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 24.772 s 24.774 s + | Solution of K.-S. eqns. : 34.277 s 34.283 s + | Total energy evaluation : 0.004 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 004659.381 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032116987 + | Charge integration error : 0.0032116987 + | Normalization factor for density and gradient : 0.9999997809 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.661064E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146928E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.656587E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00072893 eV/Angstrom + | Dipole correction potential jump : -0.07799017 eV + Time summed over all CPUs for potential: real work 4154.341 s, elapsed 4392.923 s + | RMS charge density error from multipole expansion : 0.423643E-01 + | Average real-space part of the electrostatic potential : -0.24721784 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.897 s, elapsed 12623.864 s + | Time get_set_full_local_matrix_scalapack: 1.942205 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.601 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95424285 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95829575 eV (relative to internal zero) + | Occupation number: 1.43346788 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93619775 eV (relative to internal zero) + | Occupation number: 0.01071180 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02209800 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02255245 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488680.76530505 Ha -13297680.20246992 eV + | XC energy correction : -34227.84074871 Ha -931386.93521800 eV + | XC potential correction : 44477.74004798 Ha 1210300.88613652 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 928.42382555 Ha 25263.69769598 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00009614 Ha -0.00261606 eV + | --------------------------- + | Total energy : -839808.64470727 Ha -22852355.93755338 eV + | Total energy, T -> 0 : -839808.64480341 Ha -22852355.94016944 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64489955 Ha -22852355.94278550 eV + + Derived energy quantities: + | Kinetic energy : 852305.35464207 Ha 23192408.71657430 eV + | Electrostatic energy : -1657886.15860063 Ha -45113377.71890968 eV + | Energy correction for multipole + | error in Hartree potential : -0.08432285 Ha -2.29454138 eV + | Sum of eigenvalues per atom : -26228.16607982 eV + | Total energy (T->0) per atom : -45073.68035536 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68036052 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.882277 s + Time summed over all CPUs for getting density from density matrix: real work 18172.854 s, elapsed 19937.370 s + Integration grid: deviation in total charge ( - N_e) = 2.255547E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2489E+00 + | Change of sum of eigenvalues : -0.7282E+02 eV + | Change of total energy : 0.8503E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.419 s 119.383 s + | Charge density update : 43.682 s 43.685 s + | Density mixing & preconditioning : 7.848 s 7.804 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.759 s 24.760 s + | Solution of K.-S. eqns. : 34.300 s 34.305 s + | Total energy evaluation : 0.006 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 004858.811 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0087889372 + | Charge integration error : 0.0087889372 + | Normalization factor for density and gradient : 0.9999994004 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.240213E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146765E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.240301E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00265469 eV/Angstrom + | Dipole correction potential jump : -0.28403238 eV + Time summed over all CPUs for potential: real work 4153.954 s, elapsed 4396.595 s + | RMS charge density error from multipole expansion : 0.423687E-01 + | Average real-space part of the electrostatic potential : -0.24731293 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.772 s, elapsed 12628.045 s + | Time get_set_full_local_matrix_scalapack: 1.977179 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.928 s + Finished solving standard eigenproblem + | Time : 21.728 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95139814 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95212053 eV (relative to internal zero) + | Occupation number: 1.08137237 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94984274 eV (relative to internal zero) + | Occupation number: 0.82589796 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00227779 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00829384 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488689.99556966 Ha -13297931.37074938 eV + | XC energy correction : -34227.78263619 Ha -931385.35389592 eV + | XC potential correction : 44477.66343946 Ha 1210298.80151273 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 937.68476424 Ha 25515.70065951 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015140 Ha -0.00411973 eV + | --------------------------- + | Total energy : -839808.63252919 Ha -22852355.60617103 eV + | Total energy, T -> 0 : -839808.63268059 Ha -22852355.61029077 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63283199 Ha -22852355.61441049 eV + + Derived energy quantities: + | Kinetic energy : 852304.35097739 Ha 23192381.40546874 eV + | Electrostatic energy : -1657885.20087039 Ha -45113351.65774384 eV + | Energy correction for multipole + | error in Hartree potential : -0.08416420 Ha -2.29022442 eV + | Sum of eigenvalues per atom : -26228.66148077 eV + | Total energy (T->0) per atom : -45073.67970472 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67971284 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.276 s + | Time get_set_full_local_matrix_scalapack: 1.928310 s + Time summed over all CPUs for getting density from density matrix: real work 18163.541 s, elapsed 19970.722 s + Integration grid: deviation in total charge ( - N_e) = 2.510205E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1571E+00 + | Change of sum of eigenvalues : -0.2512E+03 eV + | Change of total energy : 0.3314E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.714 s 119.679 s + | Charge density update : 43.781 s 43.783 s + | Density mixing & preconditioning : 7.854 s 7.809 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 24.767 s 24.769 s + | Solution of K.-S. eqns. : 34.477 s 34.482 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 005058.541 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0167731031 + | Charge integration error : 0.0167731031 + | Normalization factor for density and gradient : 0.9999988558 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.353905E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146686E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.353606E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00064268 eV/Angstrom + | Dipole correction potential jump : -0.06876208 eV + Time summed over all CPUs for potential: real work 4154.064 s, elapsed 4393.297 s + | RMS charge density error from multipole expansion : 0.423845E-01 + | Average real-space part of the electrostatic potential : -0.24748620 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.713 s, elapsed 12640.630 s + | Time get_set_full_local_matrix_scalapack: 1.965675 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.599 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97529211 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97783271 eV (relative to internal zero) + | Occupation number: 1.28062567 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95899188 eV (relative to internal zero) + | Occupation number: 0.02115534 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01884083 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488696.40610499 Ha -13298105.81029111 eV + | XC energy correction : -34227.69094357 Ha -931382.85881256 eV + | XC potential correction : 44477.54253497 Ha 1210295.51153405 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 944.11991638 Ha 25690.81005884 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007876 Ha -0.00214318 eV + | --------------------------- + | Total energy : -839808.63712424 Ha -22852355.73120875 eV + | Total energy, T -> 0 : -839808.63720300 Ha -22852355.73335192 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63728176 Ha -22852355.73549511 eV + + Derived energy quantities: + | Kinetic energy : 852302.70848291 Ha 23192336.71091994 eV + | Electrostatic energy : -1657883.65466359 Ha -45113309.58331612 eV + | Energy correction for multipole + | error in Hartree potential : -0.08384935 Ha -2.28165679 eV + | Sum of eigenvalues per atom : -26229.00554298 eV + | Total energy (T->0) per atom : -45073.67994744 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67995167 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.895903 s + Time summed over all CPUs for getting density from density matrix: real work 18160.080 s, elapsed 19956.266 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8783E-01 + | Change of sum of eigenvalues : -0.1744E+03 eV + | Change of total energy : -0.1250E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.534 s 119.499 s + | Charge density update : 43.726 s 43.729 s + | Density mixing & preconditioning : 7.857 s 7.810 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.689 s 8.689 s + | Integration : 24.791 s 24.793 s + | Solution of K.-S. eqns. : 34.330 s 34.336 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 005258.087 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0115167346 + | Charge integration error : 0.0115167346 + | Normalization factor for density and gradient : 0.9999992144 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.375096E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146551E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.375448E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00197026 eV/Angstrom + | Dipole correction potential jump : -0.21080340 eV + Time summed over all CPUs for potential: real work 4154.512 s, elapsed 4394.777 s + | RMS charge density error from multipole expansion : 0.423983E-01 + | Average real-space part of the electrostatic potential : -0.24756175 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.136 s, elapsed 12628.982 s + | Time get_set_full_local_matrix_scalapack: 1.977611 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.923 s + Finished solving standard eigenproblem + | Time : 21.591 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96807033 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99580562 eV (relative to internal zero) + | Occupation number: 1.99991232 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96685598 eV (relative to internal zero) + | Occupation number: 0.86364576 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02894964 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02895733 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.25332625 Ha -13298210.49850800 eV + | XC energy correction : -34227.66946225 Ha -931382.27427628 eV + | XC potential correction : 44477.51389469 Ha 1210294.73219237 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 947.98140362 Ha 25795.88647267 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016408 Ha -0.00446498 eV + | --------------------------- + | Total energy : -839808.63001723 Ha -22852355.53781720 eV + | Total energy, T -> 0 : -839808.63018132 Ha -22852355.54228218 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63034540 Ha -22852355.54674716 eV + + Derived energy quantities: + | Kinetic energy : 852302.18056398 Ha 23192322.34551476 eV + | Electrostatic energy : -1657883.14111896 Ha -45113295.60905568 eV + | Energy correction for multipole + | error in Hartree potential : -0.08369416 Ha -2.27743408 eV + | Sum of eigenvalues per atom : -26229.21202862 eV + | Total energy (T->0) per atom : -45073.67957058 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67957938 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.838214 s + Time summed over all CPUs for getting density from density matrix: real work 18163.469 s, elapsed 19938.060 s + Integration grid: deviation in total charge ( - N_e) = 2.837623E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1158E+00 + | Change of sum of eigenvalues : -0.1047E+03 eV + | Change of total energy : 0.1934E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.373 s 119.340 s + | Charge density update : 43.671 s 43.674 s + | Density mixing & preconditioning : 7.767 s 7.723 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.701 s 8.702 s + | Integration : 24.769 s 24.770 s + | Solution of K.-S. eqns. : 34.323 s 34.328 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 005457.477 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0173775739 + | Charge integration error : 0.0173775739 + | Normalization factor for density and gradient : 0.9999988145 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.467645E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146362E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.468455E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00175545 eV/Angstrom + | Dipole correction potential jump : -0.18782005 eV + Time summed over all CPUs for potential: real work 4155.094 s, elapsed 4393.832 s + | RMS charge density error from multipole expansion : 0.424221E-01 + | Average real-space part of the electrostatic potential : -0.24770902 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.499 s, elapsed 12631.781 s + | Time get_set_full_local_matrix_scalapack: 1.908683 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.934 s + Finished solving standard eigenproblem + | Time : 21.540 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96951739 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99629975 eV (relative to internal zero) + | Occupation number: 1.99984789 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96804281 eV (relative to internal zero) + | Occupation number: 0.83480946 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02825693 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.84398113 Ha -13298226.57104515 eV + | XC energy correction : -34227.63595736 Ha -931381.36256172 eV + | XC potential correction : 44477.46905599 Ha 1210293.51206935 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 948.58399192 Ha 25812.28373467 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016307 Ha -0.00443732 eV + | --------------------------- + | Total energy : -839808.62941762 Ha -22852355.52150083 eV + | Total energy, T -> 0 : -839808.62958069 Ha -22852355.52593815 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62974376 Ha -22852355.53037547 eV + + Derived energy quantities: + | Kinetic energy : 852301.59583123 Ha 23192306.43412714 eV + | Electrostatic energy : -1657882.58929149 Ha -45113280.59306624 eV + | Energy correction for multipole + | error in Hartree potential : -0.08350774 Ha -2.27236109 eV + | Sum of eigenvalues per atom : -26229.24372987 eV + | Total energy (T->0) per atom : -45073.67953834 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67954709 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.819037 s + Time summed over all CPUs for getting density from density matrix: real work 18165.870 s, elapsed 19905.347 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6319E-01 + | Change of sum of eigenvalues : -0.1607E+02 eV + | Change of total energy : 0.1632E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.405 s 119.369 s + | Charge density update : 43.554 s 43.557 s + | Density mixing & preconditioning : 7.852 s 7.806 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.690 s + | Integration : 24.775 s 24.776 s + | Solution of K.-S. eqns. : 34.394 s 34.399 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 005656.897 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0120345888 + | Charge integration error : 0.0120345888 + | Normalization factor for density and gradient : 0.9999991790 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.563170E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146262E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.563301E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00136306 eV/Angstrom + | Dipole correction potential jump : -0.14583731 eV + Time summed over all CPUs for potential: real work 4155.594 s, elapsed 4397.542 s + | RMS charge density error from multipole expansion : 0.424384E-01 + | Average real-space part of the electrostatic potential : -0.24781341 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.999 s, elapsed 12630.636 s + | Time get_set_full_local_matrix_scalapack: 1.952834 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.925 s + Finished solving standard eigenproblem + | Time : 21.633 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96898132 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99718374 eV (relative to internal zero) + | Occupation number: 1.99993349 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96623877 eV (relative to internal zero) + | Occupation number: 0.69812390 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03094497 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488699.72296847 Ha -13298196.06673838 eV + | XC energy correction : -34227.61532478 Ha -931380.80112063 eV + | XC potential correction : 44477.44134927 Ha 1210292.75813132 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 947.47040047 Ha 25781.98136945 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016819 Ha -0.00457681 eV + | --------------------------- + | Total energy : -839808.62907054 Ha -22852355.51205622 eV + | Total energy, T -> 0 : -839808.62923873 Ha -22852355.51663303 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62940693 Ha -22852355.52120985 eV + + Derived energy quantities: + | Kinetic energy : 852301.28012119 Ha 23192297.84321993 eV + | Electrostatic energy : -1657882.29386695 Ha -45113272.55415552 eV + | Energy correction for multipole + | error in Hartree potential : -0.08339284 Ha -2.26923463 eV + | Sum of eigenvalues per atom : -26229.18356359 eV + | Total energy (T->0) per atom : -45073.67951999 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67952901 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.901852 s + Time summed over all CPUs for getting density from density matrix: real work 18177.294 s, elapsed 19982.578 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5277E-01 + | Change of sum of eigenvalues : 0.3050E+02 eV + | Change of total energy : 0.9445E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.729 s 119.697 s + | Charge density update : 43.864 s 43.865 s + | Density mixing & preconditioning : 7.854 s 7.808 s + | Hartree multipole update : 0.097 s 0.095 s + | Hartree multipole summation : 8.712 s 8.712 s + | Integration : 24.786 s 24.788 s + | Solution of K.-S. eqns. : 34.356 s 34.362 s + | Total energy evaluation : 0.006 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 005856.649 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0224781288 + | Charge integration error : 0.0224781288 + | Normalization factor for density and gradient : 0.9999984666 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.169037E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146168E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.169264E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00117378 eV/Angstrom + | Dipole correction potential jump : -0.12558617 eV + Time summed over all CPUs for potential: real work 4156.453 s, elapsed 4402.343 s + | RMS charge density error from multipole expansion : 0.424691E-01 + | Average real-space part of the electrostatic potential : -0.24801871 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.802 s, elapsed 12628.245 s + | Time get_set_full_local_matrix_scalapack: 1.929680 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.702 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97654391 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00435977 eV (relative to internal zero) + | Occupation number: 1.99991637 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97402132 eV (relative to internal zero) + | Occupation number: 0.72128116 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03033845 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03046617 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.20929976 Ha -13298318.14602421 eV + | XC energy correction : -34227.56937989 Ha -931379.55089656 eV + | XC potential correction : 44477.37973173 Ha 1210291.08143249 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 951.97252551 Ha 25904.49042507 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016842 Ha -0.00458299 eV + | --------------------------- + | Total energy : -839808.62894945 Ha -22852355.50876118 eV + | Total energy, T -> 0 : -839808.62911787 Ha -22852355.51334418 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62928629 Ha -22852355.51792717 eV + + Derived energy quantities: + | Kinetic energy : 852300.72142239 Ha 23192282.64025205 eV + | Electrostatic energy : -1657881.78099195 Ha -45113258.59811667 eV + | Energy correction for multipole + | error in Hartree potential : -0.08313006 Ha -2.26208402 eV + | Sum of eigenvalues per atom : -26229.42435113 eV + | Total energy (T->0) per atom : -45073.67951350 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67952254 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.931485 s + Time summed over all CPUs for getting density from density matrix: real work 18169.953 s, elapsed 19933.867 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4635E-01 + | Change of sum of eigenvalues : -0.1221E+03 eV + | Change of total energy : 0.3295E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.610 s 119.583 s + | Charge density update : 43.713 s 43.716 s + | Density mixing & preconditioning : 7.861 s 7.819 s + | Hartree multipole update : 0.103 s 0.102 s + | Hartree multipole summation : 8.718 s 8.720 s + | Integration : 24.770 s 24.771 s + | Solution of K.-S. eqns. : 34.393 s 34.400 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 010056.283 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0100674713 + | Charge integration error : 0.0100674713 + | Normalization factor for density and gradient : 0.9999993132 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.108219E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146242E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.108237E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00120458 eV/Angstrom + | Dipole correction potential jump : -0.12888073 eV + Time summed over all CPUs for potential: real work 4155.885 s, elapsed 4400.993 s + | RMS charge density error from multipole expansion : 0.424851E-01 + | Average real-space part of the electrostatic potential : -0.24811605 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11812.205 s, elapsed 12636.896 s + | Time get_set_full_local_matrix_scalapack: 1.951960 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.643 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97903429 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00493061 eV (relative to internal zero) + | Occupation number: 1.99975003 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97702617 eV (relative to internal zero) + | Occupation number: 0.77641717 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02790444 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.72453323 Ha -13298359.37762486 eV + | XC energy correction : -34227.56966160 Ha -931379.55856233 eV + | XC potential correction : 44477.37922869 Ha 1210291.06774423 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.48877305 Ha 25945.74961982 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016821 Ha -0.00457734 eV + | --------------------------- + | Total energy : -839808.62872013 Ha -22852355.50252111 eV + | Total energy, T -> 0 : -839808.62888834 Ha -22852355.50709845 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62905655 Ha -22852355.51167578 eV + + Derived energy quantities: + | Kinetic energy : 852301.06835295 Ha 23192292.08071279 eV + | Electrostatic energy : -1657882.12741147 Ha -45113268.02467157 eV + | Energy correction for multipole + | error in Hartree potential : -0.08304244 Ha -2.25969985 eV + | Sum of eigenvalues per atom : -26229.50567579 eV + | Total energy (T->0) per atom : -45073.67950118 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951021 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.892522 s + Time summed over all CPUs for getting density from density matrix: real work 18160.551 s, elapsed 19971.805 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4205E-01 + | Change of sum of eigenvalues : -0.4123E+02 eV + | Change of total energy : 0.6240E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.592 s 119.557 s + | Charge density update : 43.749 s 43.752 s + | Density mixing & preconditioning : 7.862 s 7.815 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.703 s 8.703 s + | Integration : 24.784 s 24.786 s + | Solution of K.-S. eqns. : 34.355 s 34.361 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 010255.888 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0040568845 + | Charge integration error : 0.0040568845 + | Normalization factor for density and gradient : 0.9999997232 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.182296E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146305E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.182236E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00122856 eV/Angstrom + | Dipole correction potential jump : -0.13144651 eV + Time summed over all CPUs for potential: real work 4155.989 s, elapsed 4397.981 s + | RMS charge density error from multipole expansion : 0.424927E-01 + | Average real-space part of the electrostatic potential : -0.24816612 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.395 s, elapsed 12628.935 s + | Time get_set_full_local_matrix_scalapack: 1.951186 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.866 s + Finished solving standard eigenproblem + | Time : 21.470 s + Finished back-transformation of eigenvectors + | Time : 3.063 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97928823 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00581128 eV (relative to internal zero) + | Occupation number: 1.99982382 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97708595 eV (relative to internal zero) + | Occupation number: 0.75545971 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02872533 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.02820871 Ha -13298367.64105518 eV + | XC energy correction : -34227.56685640 Ha -931379.48222895 eV + | XC potential correction : 44477.37510953 Ha 1210290.95565617 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.79379882 Ha 25954.04979329 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016834 Ha -0.00458085 eV + | --------------------------- + | Total energy : -839808.62868380 Ha -22852355.50153265 eV + | Total energy, T -> 0 : -839808.62885214 Ha -22852355.50611350 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62902049 Ha -22852355.51069435 eV + + Derived energy quantities: + | Kinetic energy : 852301.24788681 Ha 23192296.96607774 eV + | Electrostatic energy : -1657882.30971421 Ha -45113272.98538143 eV + | Energy correction for multipole + | error in Hartree potential : -0.08300417 Ha -2.25865832 eV + | Sum of eigenvalues per atom : -26229.52197447 eV + | Total energy (T->0) per atom : -45073.67949924 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67950827 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.794868 s + Time summed over all CPUs for getting density from density matrix: real work 18117.507 s, elapsed 19870.326 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3738E-01 + | Change of sum of eigenvalues : -0.8263E+01 eV + | Change of total energy : 0.9885E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.132 s 119.097 s + | Charge density update : 43.497 s 43.500 s + | Density mixing & preconditioning : 7.857 s 7.813 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 24.769 s 24.770 s + | Solution of K.-S. eqns. : 34.169 s 34.175 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 010455.033 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9953077212 + | Charge integration error : -0.0046922788 + | Normalization factor for density and gradient : 1.0000003201 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.167083E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146399E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.166807E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00164802 eV/Angstrom + | Dipole correction potential jump : -0.17632627 eV + Time summed over all CPUs for potential: real work 4155.929 s, elapsed 4395.970 s + | RMS charge density error from multipole expansion : 0.424864E-01 + | Average real-space part of the electrostatic potential : -0.24813191 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.391 s, elapsed 12645.449 s + | Time get_set_full_local_matrix_scalapack: 1.967330 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.458 s + Finished back-transformation of eigenvectors + | Time : 3.058 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97962876 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00718422 eV (relative to internal zero) + | Occupation number: 1.99990258 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97878883 eV (relative to internal zero) + | Occupation number: 0.90544614 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02839539 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.75718114 Ha -13298387.47740409 eV + | XC energy correction : -34227.58354382 Ha -931379.93631689 eV + | XC potential correction : 44477.39707946 Ha 1210291.55348847 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 954.51667584 Ha 25973.72027790 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015908 Ha -0.00432877 eV + | --------------------------- + | Total energy : -839808.62949669 Ha -22852355.52365258 eV + | Total energy, T -> 0 : -839808.62965577 Ha -22852355.52798135 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62981485 Ha -22852355.53231012 eV + + Derived energy quantities: + | Kinetic energy : 852301.64045923 Ha 23192307.64851690 eV + | Electrostatic energy : -1657882.68641210 Ha -45113283.23585258 eV + | Energy correction for multipole + | error in Hartree potential : -0.08304513 Ha -2.25977305 eV + | Sum of eigenvalues per atom : -26229.56109942 eV + | Total energy (T->0) per atom : -45073.67954237 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67955091 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.876175 s + Time summed over all CPUs for getting density from density matrix: real work 18121.803 s, elapsed 19832.006 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3782E-01 + | Change of sum of eigenvalues : -0.1984E+02 eV + | Change of total energy : -0.2212E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.086 s 119.051 s + | Charge density update : 43.468 s 43.472 s + | Density mixing & preconditioning : 7.859 s 7.814 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.801 s 24.802 s + | Solution of K.-S. eqns. : 34.117 s 34.125 s + | Total energy evaluation : 0.005 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 010654.130 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0299546799 + | Charge integration error : 0.0299546799 + | Normalization factor for density and gradient : 0.9999979566 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.522069E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146858E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.522085E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00211946 eV/Angstrom + | Dipole correction potential jump : -0.22676656 eV + Time summed over all CPUs for potential: real work 4155.983 s, elapsed 4396.957 s + | RMS charge density error from multipole expansion : 0.425563E-01 + | Average real-space part of the electrostatic potential : -0.24843139 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.039 s, elapsed 12629.939 s + | Time get_set_full_local_matrix_scalapack: 1.972334 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.862 s + Finished solving standard eigenproblem + | Time : 21.469 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98284751 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01925006 eV (relative to internal zero) + | Occupation number: 1.99999974 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98243076 eV (relative to internal zero) + | Occupation number: 0.95300134 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03681931 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.58220981 Ha -13298409.92757650 eV + | XC energy correction : -34227.62218589 Ha -931380.98782106 eV + | XC potential correction : 44477.44457305 Ha 1210292.84585474 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.32897449 Ha 25995.82404888 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015088 Ha -0.00410570 eV + | --------------------------- + | Total energy : -839808.63337519 Ha -22852355.62919191 eV + | Total energy, T -> 0 : -839808.63352607 Ha -22852355.63329762 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63367696 Ha -22852355.63740332 eV + + Derived energy quantities: + | Kinetic energy : 852303.52186147 Ha 23192358.84407657 eV + | Electrostatic energy : -1657884.53305077 Ha -45113333.48544742 eV + | Energy correction for multipole + | error in Hartree potential : -0.08263977 Ha -2.24874260 eV + | Sum of eigenvalues per atom : -26229.60537984 eV + | Total energy (T->0) per atom : -45073.67975009 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67975819 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.265 s + | Time get_set_full_local_matrix_scalapack: 1.875504 s + Time summed over all CPUs for getting density from density matrix: real work 18120.714 s, elapsed 19859.390 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4996E-01 + | Change of sum of eigenvalues : -0.2245E+02 eV + | Change of total energy : -0.1055E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.111 s 119.082 s + | Charge density update : 43.499 s 43.502 s + | Density mixing & preconditioning : 7.856 s 7.814 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 24.770 s 24.772 s + | Solution of K.-S. eqns. : 34.132 s 34.140 s + | Total energy evaluation : 0.004 s 0.022 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 010853.264 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9966535286 + | Charge integration error : -0.0033464714 + | Normalization factor for density and gradient : 1.0000002283 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.145621E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147185E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.145572E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00182802 eV/Angstrom + | Dipole correction potential jump : -0.19558496 eV + Time summed over all CPUs for potential: real work 4156.247 s, elapsed 4395.092 s + | RMS charge density error from multipole expansion : 0.425593E-01 + | Average real-space part of the electrostatic potential : -0.24843051 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.239 s, elapsed 12636.996 s + | Time get_set_full_local_matrix_scalapack: 1.917562 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.821 s + Finished solving standard eigenproblem + | Time : 21.746 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98371902 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01362315 eV (relative to internal zero) + | Occupation number: 1.99997654 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98352681 eV (relative to internal zero) + | Occupation number: 0.97831410 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03009635 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.61775830 Ha -13298410.89490020 eV + | XC energy correction : -34227.66829630 Ha -931382.24254902 eV + | XC potential correction : 44477.50448273 Ha 1210294.47607994 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.35385301 Ha 25996.50102773 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014900 Ha -0.00405460 eV + | --------------------------- + | Total energy : -839808.63024590 Ha -22852355.54403952 eV + | Total energy, T -> 0 : -839808.63039490 Ha -22852355.54809412 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63054391 Ha -22852355.55214873 eV + + Derived energy quantities: + | Kinetic energy : 852304.93445242 Ha 23192397.28263208 eV + | Electrostatic energy : -1657885.89640202 Ha -45113370.58412258 eV + | Energy correction for multipole + | error in Hartree potential : -0.08266016 Ha -2.24929732 eV + | Sum of eigenvalues per atom : -26229.60728777 eV + | Total energy (T->0) per atom : -45073.67958204 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67959004 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.263 s + | Time get_set_full_local_matrix_scalapack: 1.899112 s + Time summed over all CPUs for getting density from density matrix: real work 18127.192 s, elapsed 19876.911 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8064E-01 + | Change of sum of eigenvalues : -0.9673E+00 eV + | Change of total energy : 0.8515E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.342 s 119.308 s + | Charge density update : 43.555 s 43.558 s + | Density mixing & preconditioning : 7.850 s 7.801 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.714 s 8.715 s + | Integration : 24.784 s 24.786 s + | Solution of K.-S. eqns. : 34.299 s 34.306 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 011052.622 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031902123 + | Charge integration error : 0.0031902123 + | Normalization factor for density and gradient : 0.9999997824 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.636577E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147516E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.638766E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00094455 eV/Angstrom + | Dipole correction potential jump : -0.10105964 eV + Time summed over all CPUs for potential: real work 4156.004 s, elapsed 4399.397 s + | RMS charge density error from multipole expansion : 0.425745E-01 + | Average real-space part of the electrostatic potential : -0.24849036 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.912 s, elapsed 12636.573 s + | Time get_set_full_local_matrix_scalapack: 1.963535 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.846 s + Finished solving standard eigenproblem + | Time : 21.462 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98714497 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01258152 eV (relative to internal zero) + | Occupation number: 1.99967843 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98411020 eV (relative to internal zero) + | Occupation number: 0.66779188 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02847132 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.97911006 Ha -13298420.72778188 eV + | XC energy correction : -34227.69220032 Ha -931382.89301049 eV + | XC potential correction : 44477.53491824 Ha 1210295.30427241 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.71013877 Ha 26006.19605665 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016617 Ha -0.00452162 eV + | --------------------------- + | Total energy : -839808.62878040 Ha -22852355.50416129 eV + | Total energy, T -> 0 : -839808.62894657 Ha -22852355.50868291 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62911273 Ha -22852355.51320453 eV + + Derived energy quantities: + | Kinetic energy : 852305.97942375 Ha 23192425.71774876 eV + | Electrostatic energy : -1657886.91600383 Ha -45113398.32889955 eV + | Energy correction for multipole + | error in Hartree potential : -0.08257710 Ha -2.24703713 eV + | Sum of eigenvalues per atom : -26229.62668202 eV + | Total energy (T->0) per atom : -45073.67950431 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951322 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.846575 s + Time summed over all CPUs for getting density from density matrix: real work 18124.909 s, elapsed 19856.426 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4862E-01 + | Change of sum of eigenvalues : -0.9833E+01 eV + | Change of total energy : 0.3988E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.151 s 119.121 s + | Charge density update : 43.475 s 43.478 s + | Density mixing & preconditioning : 7.858 s 7.812 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.700 s 8.701 s + | Integration : 24.783 s 24.786 s + | Solution of K.-S. eqns. : 34.182 s 34.191 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 011251.789 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004981686 + | Charge integration error : 0.0004981686 + | Normalization factor for density and gradient : 0.9999999660 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.238631E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147618E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.238216E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00135994 eV/Angstrom + | Dipole correction potential jump : -0.14550383 eV + Time summed over all CPUs for potential: real work 4156.367 s, elapsed 4392.566 s + | RMS charge density error from multipole expansion : 0.425776E-01 + | Average real-space part of the electrostatic potential : -0.24849905 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.021 s, elapsed 12630.133 s + | Time get_set_full_local_matrix_scalapack: 1.955004 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.848 s + Finished solving standard eigenproblem + | Time : 21.426 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98508325 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01124292 eV (relative to internal zero) + | Occupation number: 1.99978401 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98393624 eV (relative to internal zero) + | Occupation number: 0.87113905 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730668 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.71465679 Ha -13298413.53164222 eV + | XC energy correction : -34227.70584979 Ha -931383.26443163 eV + | XC potential correction : 44477.55253729 Ha 1210295.78371115 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.44192450 Ha 25998.89757499 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016125 Ha -0.00438795 eV + | --------------------------- + | Total energy : -839808.62857183 Ha -22852355.49848568 eV + | Total energy, T -> 0 : -839808.62873308 Ha -22852355.50287363 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62889434 Ha -22852355.50726158 eV + + Derived energy quantities: + | Kinetic energy : 852306.38804778 Ha 23192436.83697429 eV + | Electrostatic energy : -1657887.31076981 Ha -45113409.07102834 eV + | Energy correction for multipole + | error in Hartree potential : -0.08256803 Ha -2.24679045 eV + | Sum of eigenvalues per atom : -26229.61248845 eV + | Total energy (T->0) per atom : -45073.67949285 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67950150 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.264 s + | Time get_set_full_local_matrix_scalapack: 1.847607 s + Time summed over all CPUs for getting density from density matrix: real work 18123.929 s, elapsed 19865.796 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2419E-01 + | Change of sum of eigenvalues : 0.7196E+01 eV + | Change of total energy : 0.5676E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.077 s 119.042 s + | Charge density update : 43.484 s 43.485 s + | Density mixing & preconditioning : 7.855 s 7.812 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.708 s 8.709 s + | Integration : 24.771 s 24.773 s + | Solution of K.-S. eqns. : 34.116 s 34.121 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 011450.878 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9979705472 + | Charge integration error : -0.0020294528 + | Normalization factor for density and gradient : 1.0000001384 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.520650E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147792E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.520761E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00089416 eV/Angstrom + | Dipole correction potential jump : -0.09566833 eV + Time summed over all CPUs for potential: real work 4156.961 s, elapsed 4397.414 s + | RMS charge density error from multipole expansion : 0.425766E-01 + | Average real-space part of the electrostatic potential : -0.24849364 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.926 s, elapsed 12635.411 s + | Time get_set_full_local_matrix_scalapack: 1.954729 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.457 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98803307 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01278039 eV (relative to internal zero) + | Occupation number: 1.99953439 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98443044 eV (relative to internal zero) + | Occupation number: 0.61040985 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02834995 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.08186697 Ha -13298423.52393970 eV + | XC energy correction : -34227.72630166 Ha -931383.82095537 eV + | XC potential correction : 44477.57912125 Ha 1210296.50709763 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.80265536 Ha 26008.71356106 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016617 Ha -0.00452166 eV + | --------------------------- + | Total energy : -839808.62891906 Ha -22852355.50793435 eV + | Total energy, T -> 0 : -839808.62908523 Ha -22852355.51245601 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62925140 Ha -22852355.51697768 eV + + Derived energy quantities: + | Kinetic energy : 852307.01573575 Ha 23192453.91723313 eV + | Electrostatic energy : -1657887.91835315 Ha -45113425.60421211 eV + | Energy correction for multipole + | error in Hartree potential : -0.08258269 Ha -2.24718924 eV + | Sum of eigenvalues per atom : -26229.63219712 eV + | Total energy (T->0) per atom : -45073.67951175 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67952067 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.256 s + | Time get_set_full_local_matrix_scalapack: 1.896728 s + Time summed over all CPUs for getting density from density matrix: real work 18127.609 s, elapsed 19851.992 s + Integration grid: deviation in total charge ( - N_e) = 2.892193E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1584E-01 + | Change of sum of eigenvalues : -0.9992E+01 eV + | Change of total energy : -0.9449E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.103 s 119.067 s + | Charge density update : 43.500 s 43.502 s + | Density mixing & preconditioning : 7.864 s 7.821 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.782 s 24.783 s + | Solution of K.-S. eqns. : 34.122 s 34.125 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 011649.991 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008437682 + | Charge integration error : 0.0008437682 + | Normalization factor for density and gradient : 0.9999999424 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.181255E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147794E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.181640E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00114221 eV/Angstrom + | Dipole correction potential jump : -0.12220805 eV + Time summed over all CPUs for potential: real work 4157.045 s, elapsed 4428.054 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24849637 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.315 s, elapsed 12628.314 s + | Time get_set_full_local_matrix_scalapack: 1.966455 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.822 s + Finished solving standard eigenproblem + | Time : 21.543 s + Finished back-transformation of eigenvectors + | Time : 3.060 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.98607822 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01090276 eV (relative to internal zero) + | Occupation number: 1.99955311 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98386058 eV (relative to internal zero) + | Occupation number: 0.75380824 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02704219 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02709035 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.77798325 Ha -13298415.25484277 eV + | XC energy correction : -34227.72710304 Ha -931383.84276177 eV + | XC potential correction : 44477.58011151 Ha 1210296.53404390 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.49909114 Ha 26000.45315838 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016794 Ha -0.00456993 eV + | --------------------------- + | Total energy : -839808.62841067 Ha -22852355.49410023 eV + | Total energy, T -> 0 : -839808.62857861 Ha -22852355.49867016 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62874655 Ha -22852355.50324010 eV + + Derived energy quantities: + | Kinetic energy : 852307.02398663 Ha 23192454.14175103 eV + | Electrostatic energy : -1657887.92529426 Ha -45113425.79308949 eV + | Energy correction for multipole + | error in Hartree potential : -0.08258239 Ha -2.24718127 eV + | Sum of eigenvalues per atom : -26229.61588726 eV + | Total energy (T->0) per atom : -45073.67948456 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949357 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.276 s + | Time get_set_full_local_matrix_scalapack: 1.842225 s + Time summed over all CPUs for getting density from density matrix: real work 18126.753 s, elapsed 19851.362 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2826E-01 + | Change of sum of eigenvalues : 0.8269E+01 eV + | Change of total energy : 0.1383E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.165 s 119.133 s + | Charge density update : 43.459 s 43.462 s + | Density mixing & preconditioning : 7.855 s 7.812 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.756 s 8.756 s + | Integration : 24.767 s 24.769 s + | Solution of K.-S. eqns. : 34.190 s 34.194 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 011849.172 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9993340315 + | Charge integration error : -0.0006659685 + | Normalization factor for density and gradient : 1.0000000454 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.482065E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147889E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.482256E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00106770 eV/Angstrom + | Dipole correction potential jump : -0.11423634 eV + Time summed over all CPUs for potential: real work 4156.347 s, elapsed 4399.684 s + | RMS charge density error from multipole expansion : 0.425742E-01 + | Average real-space part of the electrostatic potential : -0.24849310 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.010 s, elapsed 12630.382 s + | Time get_set_full_local_matrix_scalapack: 1.951758 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.843 s + Finished solving standard eigenproblem + | Time : 21.534 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98593681 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01110909 eV (relative to internal zero) + | Occupation number: 1.99962900 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98307731 eV (relative to internal zero) + | Occupation number: 0.68592321 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02803178 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02803352 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.42400695 Ha -13298405.62265761 eV + | XC energy correction : -34227.73427647 Ha -931384.03796092 eV + | XC potential correction : 44477.58938904 Ha 1210296.78649842 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.14294984 Ha 25990.76206045 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016945 Ha -0.00461100 eV + | --------------------------- + | Total energy : -839808.62847157 Ha -22852355.49575764 eV + | Total energy, T -> 0 : -839808.62864102 Ha -22852355.50036863 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62881048 Ha -22852355.50497963 eV + + Derived energy quantities: + | Kinetic energy : 852307.27982505 Ha 23192461.10346866 eV + | Electrostatic energy : -1657888.17402016 Ha -45113432.56126537 eV + | Energy correction for multipole + | error in Hartree potential : -0.08260339 Ha -2.24775259 eV + | Sum of eigenvalues per atom : -26229.59688887 eV + | Total energy (T->0) per atom : -45073.67948791 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949700 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.844536 s + Time summed over all CPUs for getting density from density matrix: real work 18118.124 s, elapsed 19852.445 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1019E-01 + | Change of sum of eigenvalues : 0.9632E+01 eV + | Change of total energy : -0.1657E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.098 s 119.063 s + | Charge density update : 43.483 s 43.485 s + | Density mixing & preconditioning : 7.860 s 7.816 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.700 s 8.701 s + | Integration : 24.772 s 24.773 s + | Solution of K.-S. eqns. : 34.143 s 34.148 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 012048.286 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9982325236 + | Charge integration error : -0.0017674764 + | Normalization factor for density and gradient : 1.0000001206 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.617136E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148020E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.616776E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00106573 eV/Angstrom + | Dipole correction potential jump : -0.11402562 eV + Time summed over all CPUs for potential: real work 4156.018 s, elapsed 4398.267 s + | RMS charge density error from multipole expansion : 0.425695E-01 + | Average real-space part of the electrostatic potential : -0.24848219 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.092 s, elapsed 12620.222 s + | Time get_set_full_local_matrix_scalapack: 1.967017 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.864 s + Finished solving standard eigenproblem + | Time : 21.473 s + Finished back-transformation of eigenvectors + | Time : 3.060 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98624119 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01049418 eV (relative to internal zero) + | Occupation number: 1.99939618 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98329995 eV (relative to internal zero) + | Occupation number: 0.67744438 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02719423 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02719540 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.51278728 Ha -13298408.03849335 eV + | XC energy correction : -34227.74765570 Ha -931384.40202811 eV + | XC potential correction : 44477.60679118 Ha 1210297.26003458 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.22767134 Ha 25993.06744982 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016957 Ha -0.00461432 eV + | --------------------------- + | Total energy : -839808.62850749 Ha -22852355.49673504 eV + | Total energy, T -> 0 : -839808.62867707 Ha -22852355.50134936 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62884664 Ha -22852355.50596368 eV + + Derived energy quantities: + | Kinetic energy : 852307.70893986 Ha 23192472.78027671 eV + | Electrostatic energy : -1657888.58979166 Ha -45113443.87498364 eV + | Energy correction for multipole + | error in Hartree potential : -0.08264692 Ha -2.24893711 eV + | Sum of eigenvalues per atom : -26229.60165383 eV + | Total energy (T->0) per atom : -45073.67948984 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.931171 s + Time summed over all CPUs for getting density from density matrix: real work 18123.394 s, elapsed 19845.018 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1364E-01 + | Change of sum of eigenvalues : -0.2416E+01 eV + | Change of total energy : -0.9774E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.233 s 119.195 s + | Charge density update : 43.546 s 43.548 s + | Density mixing & preconditioning : 7.865 s 7.817 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.707 s 8.707 s + | Integration : 24.752 s 24.754 s + | Solution of K.-S. eqns. : 34.224 s 34.227 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 012247.532 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0013978278 + | Charge integration error : 0.0013978278 + | Normalization factor for density and gradient : 0.9999999046 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.102680E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148130E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.102340E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00117060 eV/Angstrom + | Dipole correction potential jump : -0.12524498 eV + Time summed over all CPUs for potential: real work 4156.113 s, elapsed 4398.387 s + | RMS charge density error from multipole expansion : 0.425688E-01 + | Average real-space part of the electrostatic potential : -0.24849788 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.468 s, elapsed 12631.363 s + | Time get_set_full_local_matrix_scalapack: 1.965882 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.410 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98508427 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01025689 eV (relative to internal zero) + | Occupation number: 1.99962907 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98250385 eV (relative to internal zero) + | Occupation number: 0.71516554 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02775305 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02777534 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.10485320 Ha -13298396.93804226 eV + | XC energy correction : -34227.74694489 Ha -931384.38268607 eV + | XC potential correction : 44477.60559463 Ha 1210297.22747491 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 954.82034363 Ha 25981.98349897 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016943 Ha -0.00461031 eV + | --------------------------- + | Total energy : -839808.62838686 Ha -22852355.49345242 eV + | Total energy, T -> 0 : -839808.62855628 Ha -22852355.49806273 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62872571 Ha -22852355.50267304 eV + + Derived energy quantities: + | Kinetic energy : 852307.88749401 Ha 23192477.63898213 eV + | Electrostatic energy : -1657888.76893598 Ha -45113448.74974848 eV + | Energy correction for multipole + | error in Hartree potential : -0.08266596 Ha -2.24945520 eV + | Sum of eigenvalues per atom : -26229.57975945 eV + | Total energy (T->0) per atom : -45073.67948336 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949245 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.852513 s + Time summed over all CPUs for getting density from density matrix: real work 18118.902 s, elapsed 19821.999 s + Integration grid: deviation in total charge ( - N_e) = 3.310561E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1526E-01 + | Change of sum of eigenvalues : 0.1110E+02 eV + | Change of total energy : 0.3283E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.966 s 118.929 s + | Charge density update : 43.417 s 43.419 s + | Density mixing & preconditioning : 7.864 s 7.816 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.773 s 24.774 s + | Solution of K.-S. eqns. : 34.074 s 34.080 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 012446.513 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004556313 + | Charge integration error : 0.0004556313 + | Normalization factor for density and gradient : 0.9999999689 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.597178E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148244E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.597221E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00122520 eV/Angstrom + | Dipole correction potential jump : -0.13108723 eV + Time summed over all CPUs for potential: real work 4156.249 s, elapsed 4449.885 s + | RMS charge density error from multipole expansion : 0.425683E-01 + | Average real-space part of the electrostatic potential : -0.24850656 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.984 s, elapsed 12632.191 s + | Time get_set_full_local_matrix_scalapack: 1.946356 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.854 s + Finished solving standard eigenproblem + | Time : 21.541 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98510628 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00985029 eV (relative to internal zero) + | Occupation number: 1.99953357 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98290265 eV (relative to internal zero) + | Occupation number: 0.75531384 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02694764 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.21418030 Ha -13298399.91298396 eV + | XC energy correction : -34227.75357185 Ha -931384.56301486 eV + | XC potential correction : 44477.61404141 Ha 1210297.45732341 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 954.92786968 Ha 25984.90943173 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016862 Ha -0.00458828 eV + | --------------------------- + | Total energy : -839808.62836809 Ha -22852355.49294165 eV + | Total energy, T -> 0 : -839808.62853670 Ha -22852355.49752993 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62870532 Ha -22852355.50211821 eV + + Derived energy quantities: + | Kinetic energy : 852308.20986879 Ha 23192486.41124633 eV + | Electrostatic energy : -1657889.08466503 Ha -45113457.34117311 eV + | Energy correction for multipole + | error in Hartree potential : -0.08268849 Ha -2.25006821 eV + | Sum of eigenvalues per atom : -26229.58562719 eV + | Total energy (T->0) per atom : -45073.67948231 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949136 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.248 s + | Time get_set_full_local_matrix_scalapack: 1.896497 s + Time summed over all CPUs for getting density from density matrix: real work 18123.575 s, elapsed 19887.648 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7548E-02 + | Change of sum of eigenvalues : -0.2975E+01 eV + | Change of total energy : 0.5108E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.314 s 119.274 s + | Charge density update : 43.558 s 43.561 s + | Density mixing & preconditioning : 7.870 s 7.822 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.799 s 8.800 s + | Integration : 24.775 s 24.776 s + | Solution of K.-S. eqns. : 34.168 s 34.174 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 012645.836 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0021135415 + | Charge integration error : 0.0021135415 + | Normalization factor for density and gradient : 0.9999998558 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.166549E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148381E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.166343E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00129347 eV/Angstrom + | Dipole correction potential jump : -0.13839142 eV + Time summed over all CPUs for potential: real work 4155.643 s, elapsed 4398.844 s + | RMS charge density error from multipole expansion : 0.425707E-01 + | Average real-space part of the electrostatic potential : -0.24853100 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.583 s, elapsed 12635.259 s + | Time get_set_full_local_matrix_scalapack: 1.926058 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.826 s + Finished solving standard eigenproblem + | Time : 21.581 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98514169 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00997208 eV (relative to internal zero) + | Occupation number: 1.99955449 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98314253 eV (relative to internal zero) + | Occupation number: 0.77738921 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02682954 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.33235871 Ha -13298403.12878216 eV + | XC energy correction : -34227.75857443 Ha -931384.69914196 eV + | XC potential correction : 44477.62021596 Ha 1210297.62534158 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 955.04486951 Ha 25988.09315908 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016727 Ha -0.00455155 eV + | --------------------------- + | Total energy : -839808.62837469 Ha -22852355.49312143 eV + | Total energy, T -> 0 : -839808.62854196 Ha -22852355.49767298 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62870923 Ha -22852355.50222452 eV + + Derived energy quantities: + | Kinetic energy : 852308.57804710 Ha 23192496.42988798 eV + | Electrostatic energy : -1657889.44784737 Ha -45113467.22386745 eV + | Energy correction for multipole + | error in Hartree potential : -0.08269920 Ha -2.25035972 eV + | Sum of eigenvalues per atom : -26229.59196998 eV + | Total energy (T->0) per atom : -45073.67948259 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949157 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.898302 s + Time summed over all CPUs for getting density from density matrix: real work 18113.361 s, elapsed 19797.493 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5186E-02 + | Change of sum of eigenvalues : -0.3216E+01 eV + | Change of total energy : -0.1798E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.044 s 119.009 s + | Charge density update : 43.413 s 43.414 s + | Density mixing & preconditioning : 7.862 s 7.816 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.700 s + | Integration : 24.781 s 24.782 s + | Solution of K.-S. eqns. : 34.149 s 34.155 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 012844.896 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008263505 + | Charge integration error : 0.0008263505 + | Normalization factor for density and gradient : 0.9999999436 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.201836E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148455E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.201815E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00124940 eV/Angstrom + | Dipole correction potential jump : -0.13367662 eV + Time summed over all CPUs for potential: real work 4155.868 s, elapsed 4397.898 s + | RMS charge density error from multipole expansion : 0.425720E-01 + | Average real-space part of the electrostatic potential : -0.24854160 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.626 s, elapsed 12627.061 s + | Time get_set_full_local_matrix_scalapack: 1.925618 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.821 s + Finished solving standard eigenproblem + | Time : 21.492 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98515413 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00998187 eV (relative to internal zero) + | Occupation number: 1.99955387 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98292869 eV (relative to internal zero) + | Occupation number: 0.75297144 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02705317 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02705398 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.19125351 Ha -13298399.28911440 eV + | XC energy correction : -34227.76209049 Ha -931384.79481873 eV + | XC potential correction : 44477.62464481 Ha 1210297.74585654 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 954.90286114 Ha 25984.22891468 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016828 Ha -0.00457922 eV + | --------------------------- + | Total energy : -839808.62836508 Ha -22852355.49285988 eV + | Total energy, T -> 0 : -839808.62853337 Ha -22852355.49743910 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62870165 Ha -22852355.50201832 eV + + Derived energy quantities: + | Kinetic energy : 852308.78249086 Ha 23192501.99308576 eV + | Electrostatic energy : -1657889.64876546 Ha -45113472.69112691 eV + | Energy correction for multipole + | error in Hartree potential : -0.08270263 Ha -2.25045304 eV + | Sum of eigenvalues per atom : -26229.58439668 eV + | Total energy (T->0) per atom : -45073.67948213 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949116 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.263 s + | Time get_set_full_local_matrix_scalapack: 1.840718 s + Time summed over all CPUs for getting density from density matrix: real work 18110.045 s, elapsed 19835.355 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5052E-02 + | Change of sum of eigenvalues : 0.3840E+01 eV + | Change of total energy : 0.2616E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.968 s 118.929 s + | Charge density update : 43.419 s 43.422 s + | Density mixing & preconditioning : 7.854 s 7.805 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.697 s 8.698 s + | Integration : 24.765 s 24.767 s + | Solution of K.-S. eqns. : 34.082 s 34.085 s + | Total energy evaluation : 0.018 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 013043.875 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002738637 + | Charge integration error : 0.0002738637 + | Normalization factor for density and gradient : 0.9999999813 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.106220E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148566E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.106271E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00119929 eV/Angstrom + | Dipole correction potential jump : -0.12831525 eV + Time summed over all CPUs for potential: real work 4155.815 s, elapsed 4395.918 s + | RMS charge density error from multipole expansion : 0.425712E-01 + | Average real-space part of the electrostatic potential : -0.24854619 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.876 s, elapsed 12635.096 s + | Time get_set_full_local_matrix_scalapack: 1.952288 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.830 s + Finished solving standard eigenproblem + | Time : 21.395 s + Finished back-transformation of eigenvectors + | Time : 3.063 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98506844 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00961740 eV (relative to internal zero) + | Occupation number: 1.99948292 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98253499 eV (relative to internal zero) + | Occupation number: 0.72013070 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02708241 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.92104214 Ha -13298391.93628893 eV + | XC energy correction : -34227.77002005 Ha -931385.01059328 eV + | XC potential correction : 44477.63484548 Ha 1210298.02343094 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 954.63035193 Ha 25976.81356175 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016905 Ha -0.00460015 eV + | --------------------------- + | Total energy : -839808.62839182 Ha -22852355.49358750 eV + | Total energy, T -> 0 : -839808.62856087 Ha -22852355.49818765 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62872993 Ha -22852355.50278779 eV + + Derived energy quantities: + | Kinetic energy : 852309.11086440 Ha 23192510.92858433 eV + | Electrostatic energy : -1657889.96923617 Ha -45113481.41157854 eV + | Energy correction for multipole + | error in Hartree potential : -0.08272301 Ha -2.25100777 eV + | Sum of eigenvalues per atom : -26229.56989406 eV + | Total energy (T->0) per atom : -45073.67948360 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949268 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.840986 s + Time summed over all CPUs for getting density from density matrix: real work 18107.083 s, elapsed 19863.581 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3772E-02 + | Change of sum of eigenvalues : 0.7353E+01 eV + | Change of total energy : -0.7276E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.995 s 118.959 s + | Charge density update : 43.510 s 43.512 s + | Density mixing & preconditioning : 7.865 s 7.818 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.716 s 8.716 s + | Integration : 24.780 s 24.782 s + | Solution of K.-S. eqns. : 33.984 s 33.988 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 013242.884 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006609283 + | Charge integration error : 0.0006609283 + | Normalization factor for density and gradient : 0.9999999549 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.210447E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148581E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.211007E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00124097 eV/Angstrom + | Dipole correction potential jump : -0.13277416 eV + Time summed over all CPUs for potential: real work 4155.373 s, elapsed 4400.164 s + | RMS charge density error from multipole expansion : 0.425711E-01 + | Average real-space part of the electrostatic potential : -0.24854986 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.954 s, elapsed 12636.913 s + | Time get_set_full_local_matrix_scalapack: 1.955511 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.841 s + Finished solving standard eigenproblem + | Time : 21.490 s + Finished back-transformation of eigenvectors + | Time : 3.056 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98466451 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00940226 eV (relative to internal zero) + | Occupation number: 1.99953202 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98234137 eV (relative to internal zero) + | Occupation number: 0.74250150 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02706090 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02706971 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.79423356 Ha -13298388.48565176 eV + | XC energy correction : -34227.76921912 Ha -931384.98879870 eV + | XC potential correction : 44477.63375240 Ha 1210297.99368665 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 954.50385976 Ha 25973.37153465 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016842 Ha -0.00458289 eV + | --------------------------- + | Total energy : -839808.62836755 Ha -22852355.49292713 eV + | Total energy, T -> 0 : -839808.62853597 Ha -22852355.49751002 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62870439 Ha -22852355.50209291 eV + + Derived energy quantities: + | Kinetic energy : 852309.12595168 Ha 23192511.33913004 eV + | Electrostatic energy : -1657889.98510011 Ha -45113481.84325847 eV + | Energy correction for multipole + | error in Hartree potential : -0.08272731 Ha -2.25112474 eV + | Sum of eigenvalues per atom : -26229.56308807 eV + | Total energy (T->0) per atom : -45073.67948227 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949131 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.856087 s + Time summed over all CPUs for getting density from density matrix: real work 18103.345 s, elapsed 19860.995 s + Integration grid: deviation in total charge ( - N_e) = 3.092282E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7286E-02 + | Change of sum of eigenvalues : 0.3451E+01 eV + | Change of total energy : 0.6604E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.110 s 119.076 s + | Charge density update : 43.536 s 43.539 s + | Density mixing & preconditioning : 7.864 s 7.818 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.702 s 8.703 s + | Integration : 24.784 s 24.785 s + | Solution of K.-S. eqns. : 34.087 s 34.091 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 013442.007 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002425459 + | Charge integration error : 0.0002425459 + | Normalization factor for density and gradient : 0.9999999835 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.132417E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148638E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.132765E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00122673 eV/Angstrom + | Dipole correction potential jump : -0.13125138 eV + Time summed over all CPUs for potential: real work 4155.824 s, elapsed 4397.243 s + | RMS charge density error from multipole expansion : 0.425684E-01 + | Average real-space part of the electrostatic potential : -0.24854827 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.570 s, elapsed 12633.268 s + | Time get_set_full_local_matrix_scalapack: 1.950406 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.825 s + Finished solving standard eigenproblem + | Time : 21.593 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98418974 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00899610 eV (relative to internal zero) + | Occupation number: 1.99954876 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98175929 eV (relative to internal zero) + | Occupation number: 0.73105812 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02723682 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.46222721 Ha -13298379.45129941 eV + | XC energy correction : -34227.77025625 Ha -931385.01702059 eV + | XC potential correction : 44477.63506939 Ha 1210298.02952374 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 954.17156471 Ha 25964.32932640 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016860 Ha -0.00458796 eV + | --------------------------- + | Total energy : -839808.62837640 Ha -22852355.49316784 eV + | Total energy, T -> 0 : -839808.62854500 Ha -22852355.49775580 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62871361 Ha -22852355.50234376 eV + + Derived energy quantities: + | Kinetic energy : 852309.22785151 Ha 23192514.11196563 eV + | Electrostatic energy : -1657890.08597166 Ha -45113484.58811288 eV + | Energy correction for multipole + | error in Hartree potential : -0.08275014 Ha -2.25174597 eV + | Sum of eigenvalues per atom : -26229.54526884 eV + | Total energy (T->0) per atom : -45073.67948275 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949180 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.906773 s + Time summed over all CPUs for getting density from density matrix: real work 18100.560 s, elapsed 19827.885 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4338E-02 + | Change of sum of eigenvalues : 0.9034E+01 eV + | Change of total energy : -0.2407E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.047 s 119.014 s + | Charge density update : 43.481 s 43.484 s + | Density mixing & preconditioning : 7.779 s 7.736 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.777 s 24.778 s + | Solution of K.-S. eqns. : 34.174 s 34.180 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 013641.073 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005590402 + | Charge integration error : 0.0005590402 + | Normalization factor for density and gradient : 0.9999999619 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.362707E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148719E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.363028E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00131586 eV/Angstrom + | Dipole correction potential jump : -0.14078735 eV + Time summed over all CPUs for potential: real work 4156.056 s, elapsed 4395.575 s + | RMS charge density error from multipole expansion : 0.425620E-01 + | Average real-space part of the electrostatic potential : -0.24854291 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.490 s, elapsed 12631.327 s + | Time get_set_full_local_matrix_scalapack: 1.929791 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.825 s + Finished solving standard eigenproblem + | Time : 21.468 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98264748 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00805287 eV (relative to internal zero) + | Occupation number: 1.99967294 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98056023 eV (relative to internal zero) + | Occupation number: 0.76785437 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02749264 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02749339 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.80263257 Ha -13298361.50281597 eV + | XC energy correction : -34227.76845815 Ha -931384.96809156 eV + | XC potential correction : 44477.63269694 Ha 1210297.96496618 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.51255920 Ha 25946.39687403 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016717 Ha -0.00454887 eV + | --------------------------- + | Total energy : -839808.62836161 Ha -22852355.49276528 eV + | Total energy, T -> 0 : -839808.62852877 Ha -22852355.49731415 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62869594 Ha -22852355.50186302 eV + + Derived energy quantities: + | Kinetic energy : 852309.30678947 Ha 23192516.25997671 eV + | Electrostatic energy : -1657890.16669293 Ha -45113486.78465043 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279773 Ha -2.25304079 eV + | Sum of eigenvalues per atom : -26229.50986749 eV + | Total energy (T->0) per atom : -45073.67948188 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949085 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.856966 s + Time summed over all CPUs for getting density from density matrix: real work 18113.566 s, elapsed 19858.632 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5481E-02 + | Change of sum of eigenvalues : 0.1795E+02 eV + | Change of total energy : 0.4026E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.023 s 118.986 s + | Charge density update : 43.502 s 43.505 s + | Density mixing & preconditioning : 7.868 s 7.820 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 24.773 s 24.775 s + | Solution of K.-S. eqns. : 34.047 s 34.053 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 013840.110 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9992802495 + | Charge integration error : -0.0007197505 + | Normalization factor for density and gradient : 1.0000000491 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.335549E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148799E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.335351E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00131063 eV/Angstrom + | Dipole correction potential jump : -0.14022728 eV + Time summed over all CPUs for potential: real work 4155.376 s, elapsed 4399.017 s + | RMS charge density error from multipole expansion : 0.425591E-01 + | Average real-space part of the electrostatic potential : -0.24853729 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.613 s, elapsed 12628.670 s + | Time get_set_full_local_matrix_scalapack: 1.929557 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.862 s + Finished solving standard eigenproblem + | Time : 21.434 s + Finished back-transformation of eigenvectors + | Time : 3.058 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.98268666 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00766130 eV (relative to internal zero) + | Occupation number: 1.99958749 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98056237 eV (relative to internal zero) + | Occupation number: 0.76385616 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02709893 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.78103404 Ha -13298360.91508996 eV + | XC energy correction : -34227.77530848 Ha -931385.15449875 eV + | XC potential correction : 44477.64161007 Ha 1210298.20750472 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.48890330 Ha 25945.75316418 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016751 Ha -0.00455822 eV + | --------------------------- + | Total energy : -839808.62835619 Ha -22852355.49261778 eV + | Total energy, T -> 0 : -839808.62852370 Ha -22852355.49717600 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62869121 Ha -22852355.50173422 eV + + Derived energy quantities: + | Kinetic energy : 852309.54938534 Ha 23192522.86134628 eV + | Electrostatic energy : -1657890.40243304 Ha -45113493.19946530 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282087 Ha -2.25367051 eV + | Sum of eigenvalues per atom : -26229.50870826 eV + | Total energy (T->0) per atom : -45073.67948161 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949060 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.891825 s + Time summed over all CPUs for getting density from density matrix: real work 18103.093 s, elapsed 19868.444 s + Integration grid: deviation in total charge ( - N_e) = 3.237801E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2571E-02 + | Change of sum of eigenvalues : 0.5877E+00 eV + | Change of total energy : 0.1475E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.110 s 119.075 s + | Charge density update : 43.586 s 43.588 s + | Density mixing & preconditioning : 7.865 s 7.818 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.703 s 8.703 s + | Integration : 24.768 s 24.769 s + | Solution of K.-S. eqns. : 34.048 s 34.056 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240614, Time : 014039.234 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999563087 + | Charge integration error : -0.0000436913 + | Normalization factor for density and gradient : 1.0000000030 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.447878E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148791E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.448049E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00129579 eV/Angstrom + | Dipole correction potential jump : -0.13864031 eV + Time summed over all CPUs for potential: real work 4156.614 s, elapsed 4398.476 s + | RMS charge density error from multipole expansion : 0.425588E-01 + | Average real-space part of the electrostatic potential : -0.24853594 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.378 s, elapsed 12633.463 s + | Time get_set_full_local_matrix_scalapack: 1.944009 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.829 s + Finished solving standard eigenproblem + | Time : 21.432 s + Finished back-transformation of eigenvectors + | Time : 3.054 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98268051 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00782970 eV (relative to internal zero) + | Occupation number: 1.99962436 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98046352 eV (relative to internal zero) + | Occupation number: 0.75387798 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02736618 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.75776812 Ha -13298360.28199207 eV + | XC energy correction : -34227.77378980 Ha -931385.11317332 eV + | XC potential correction : 44477.63965406 Ha 1210298.15427896 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.46607567 Ha 25945.13199275 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016792 Ha -0.00456922 eV + | --------------------------- + | Total energy : -839808.62835523 Ha -22852355.49259164 eV + | Total energy, T -> 0 : -839808.62852314 Ha -22852355.49716086 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62869106 Ha -22852355.50173009 eV + + Derived energy quantities: + | Kinetic energy : 852309.50127847 Ha 23192521.55229160 eV + | Electrostatic energy : -1657890.35584389 Ha -45113491.93170992 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281772 Ha -2.25358473 eV + | Sum of eigenvalues per atom : -26229.50745955 eV + | Total energy (T->0) per atom : -45073.67948158 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949059 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.878443 s + Time summed over all CPUs for getting density from density matrix: real work 18109.083 s, elapsed 19878.672 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1255E-02 + | Change of sum of eigenvalues : 0.6331E+00 eV + | Change of total energy : 0.2614E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.085 s 119.049 s + | Charge density update : 43.567 s 43.569 s + | Density mixing & preconditioning : 7.869 s 7.824 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.709 s 8.710 s + | Integration : 24.778 s 24.778 s + | Solution of K.-S. eqns. : 34.005 s 34.014 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240614, Time : 014238.329 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999144540 + | Charge integration error : -0.0000855460 + | Normalization factor for density and gradient : 1.0000000058 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.378755E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148824E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.378216E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00131373 eV/Angstrom + | Dipole correction potential jump : -0.14055895 eV + Time summed over all CPUs for potential: real work 4156.404 s, elapsed 4397.850 s + | RMS charge density error from multipole expansion : 0.425576E-01 + | Average real-space part of the electrostatic potential : -0.24853502 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.501 s, elapsed 12629.864 s + | Time get_set_full_local_matrix_scalapack: 1.953502 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.851 s + Finished solving standard eigenproblem + | Time : 21.493 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98268494 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00779592 eV (relative to internal zero) + | Occupation number: 1.99961656 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98055633 eV (relative to internal zero) + | Occupation number: 0.76339098 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02723959 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.80268264 Ha -13298361.50417852 eV + | XC energy correction : -34227.77524891 Ha -931385.15287781 eV + | XC potential correction : 44477.64153843 Ha 1210298.20555540 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.51056423 Ha 25946.34258800 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016762 Ha -0.00456121 eV + | --------------------------- + | Total energy : -839808.62835593 Ha -22852355.49261089 eV + | Total energy, T -> 0 : -839808.62852355 Ha -22852355.49717211 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62869118 Ha -22852355.50173332 eV + + Derived energy quantities: + | Kinetic energy : 852309.57383879 Ha 23192523.52675834 eV + | Electrostatic energy : -1657890.42694580 Ha -45113493.86649143 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282411 Ha -2.25375870 eV + | Sum of eigenvalues per atom : -26229.50987017 eV + | Total energy (T->0) per atom : -45073.67948160 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949060 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.828185 s + Time summed over all CPUs for getting density from density matrix: real work 18107.435 s, elapsed 19854.598 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1023E-02 + | Change of sum of eigenvalues : -0.1222E+01 eV + | Change of total energy : -0.1925E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.046 s 119.013 s + | Charge density update : 43.456 s 43.459 s + | Density mixing & preconditioning : 7.863 s 7.821 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.697 s 8.697 s + | Integration : 24.770 s 24.772 s + | Solution of K.-S. eqns. : 34.112 s 34.118 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240614, Time : 014437.398 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999019186 + | Charge integration error : -0.0000980814 + | Normalization factor for density and gradient : 1.0000000067 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.854816E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148835E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.855080E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00130780 eV/Angstrom + | Dipole correction potential jump : -0.13992531 eV + Time summed over all CPUs for potential: real work 4155.465 s, elapsed 4398.142 s + | RMS charge density error from multipole expansion : 0.425573E-01 + | Average real-space part of the electrostatic potential : -0.24853438 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.121 s, elapsed 12629.138 s + | Time get_set_full_local_matrix_scalapack: 1.959474 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.841 s + Finished solving standard eigenproblem + | Time : 21.717 s + Finished back-transformation of eigenvectors + | Time : 3.065 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98272552 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00784449 eV (relative to internal zero) + | Occupation number: 1.99961821 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98056354 eV (relative to internal zero) + | Occupation number: 0.75979542 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02728095 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.81046198 Ha -13298361.71586519 eV + | XC energy correction : -34227.77577326 Ha -931385.16714591 eV + | XC potential correction : 44477.64222159 Ha 1210298.22414500 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.51818575 Ha 25946.54998031 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016776 Ha -0.00456500 eV + | --------------------------- + | Total energy : -839808.62835494 Ha -22852355.49258376 eV + | Total energy, T -> 0 : -839808.62852270 Ha -22852355.49714876 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62869046 Ha -22852355.50171377 eV + + Derived energy quantities: + | Kinetic energy : 852309.59804810 Ha 23192524.18552733 eV + | Electrostatic energy : -1657890.45062978 Ha -45113494.51096518 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282424 Ha -2.25376212 eV + | Sum of eigenvalues per atom : -26229.51028770 eV + | Total energy (T->0) per atom : -45073.67948156 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949056 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.915469 s + Time summed over all CPUs for getting density from density matrix: real work 18114.110 s, elapsed 19864.099 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1332E-02 + | Change of sum of eigenvalues : -0.2117E+00 eV + | Change of total energy : 0.2713E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.391 s 119.347 s + | Charge density update : 43.560 s 43.563 s + | Density mixing & preconditioning : 7.867 s 7.814 s + | Hartree multipole update : 0.101 s 0.101 s + | Hartree multipole summation : 8.713 s 8.714 s + | Integration : 24.768 s 24.769 s + | Solution of K.-S. eqns. : 34.328 s 34.334 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240614, Time : 014636.798 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997393621 + | Charge integration error : -0.0002606379 + | Normalization factor for density and gradient : 1.0000000178 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.372524E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148868E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.372270E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128226 eV/Angstrom + | Dipole correction potential jump : -0.13719174 eV + Time summed over all CPUs for potential: real work 4155.473 s, elapsed 4396.088 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24853329 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.729 s, elapsed 12630.510 s + | Time get_set_full_local_matrix_scalapack: 1.947753 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.843 s + Finished solving standard eigenproblem + | Time : 21.475 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.98292859 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00788292 eV (relative to internal zero) + | Occupation number: 1.99958299 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98066346 eV (relative to internal zero) + | Occupation number: 0.74871233 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02721946 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02722039 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.85202598 Ha -13298362.84687900 eV + | XC energy correction : -34227.77826628 Ha -931385.23498460 eV + | XC potential correction : 44477.64546642 Ha 1210298.31244143 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.55899754 Ha 25947.66052553 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016814 Ha -0.00457537 eV + | --------------------------- + | Total energy : -839808.62835533 Ha -22852355.49259460 eV + | Total energy, T -> 0 : -839808.62852348 Ha -22852355.49716997 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62869162 Ha -22852355.50174534 eV + + Derived energy quantities: + | Kinetic energy : 852309.69013601 Ha 23192526.69136684 eV + | Electrostatic energy : -1657890.54022506 Ha -45113496.94897686 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282436 Ha -2.25376545 eV + | Sum of eigenvalues per atom : -26229.51251850 eV + | Total energy (T->0) per atom : -45073.67948160 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949062 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.902314 s + Time summed over all CPUs for getting density from density matrix: real work 18108.310 s, elapsed 19882.053 s + Integration grid: deviation in total charge ( - N_e) = 3.310561E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9922E-03 + | Change of sum of eigenvalues : -0.1131E+01 eV + | Change of total energy : -0.1084E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.213 s 119.174 s + | Charge density update : 43.589 s 43.591 s + | Density mixing & preconditioning : 7.867 s 7.818 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.772 s 24.773 s + | Solution of K.-S. eqns. : 34.140 s 34.150 s + | Total energy evaluation : 0.006 s 0.010 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240614, Time : 014836.018 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001239193 + | Charge integration error : 0.0001239193 + | Normalization factor for density and gradient : 0.9999999915 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.482353E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148883E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.482445E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00129373 eV/Angstrom + | Dipole correction potential jump : -0.13841891 eV + Time summed over all CPUs for potential: real work 4155.965 s, elapsed 4395.879 s + | RMS charge density error from multipole expansion : 0.425561E-01 + | Average real-space part of the electrostatic potential : -0.24853334 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11798.786 s, elapsed 12639.349 s + | Time get_set_full_local_matrix_scalapack: 1.945608 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.858 s + Finished solving standard eigenproblem + | Time : 21.464 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98283334 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00791035 eV (relative to internal zero) + | Occupation number: 1.99960950 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98063606 eV (relative to internal zero) + | Occupation number: 0.75599653 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02727429 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02727677 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.83251983 Ha -13298362.31608960 eV + | XC energy correction : -34227.77775704 Ha -931385.22112741 eV + | XC potential correction : 44477.64479763 Ha 1210298.29424276 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.53965251 Ha 25947.13412033 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016788 Ha -0.00456828 eV + | --------------------------- + | Total energy : -839808.62835376 Ha -22852355.49255187 eV + | Total energy, T -> 0 : -839808.62852165 Ha -22852355.49712016 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868953 Ha -22852355.50168844 eV + + Derived energy quantities: + | Kinetic energy : 852309.70100929 Ha 23192526.98724384 eV + | Electrostatic energy : -1657890.55160601 Ha -45113497.25866830 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282452 Ha -2.25376973 eV + | Sum of eigenvalues per atom : -26229.51147158 eV + | Total energy (T->0) per atom : -45073.67948150 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949051 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.854203 s + Time summed over all CPUs for getting density from density matrix: real work 18117.582 s, elapsed 19877.826 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1749E-02 + | Change of sum of eigenvalues : 0.5308E+00 eV + | Change of total energy : 0.4273E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.122 s 119.090 s + | Charge density update : 43.522 s 43.524 s + | Density mixing & preconditioning : 7.866 s 7.824 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.716 s 8.717 s + | Integration : 24.789 s 24.790 s + | Solution of K.-S. eqns. : 34.087 s 34.093 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240614, Time : 015035.159 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999872370 + | Charge integration error : -0.0000127630 + | Normalization factor for density and gradient : 1.0000000009 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.440222E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148898E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.440269E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00129077 eV/Angstrom + | Dipole correction potential jump : -0.13810270 eV + Time summed over all CPUs for potential: real work 4155.684 s, elapsed 4395.643 s + | RMS charge density error from multipole expansion : 0.425558E-01 + | Average real-space part of the electrostatic potential : -0.24853325 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.930 s, elapsed 12643.661 s + | Time get_set_full_local_matrix_scalapack: 1.940356 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.557 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98284881 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00790271 eV (relative to internal zero) + | Occupation number: 1.99960463 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98065358 eV (relative to internal zero) + | Occupation number: 0.75621747 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02724913 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725018 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.83533099 Ha -13298362.39258537 eV + | XC energy correction : -34227.77836505 Ha -931385.23767206 eV + | XC potential correction : 44477.64558724 Ha 1210298.31572909 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.54228224 Ha 25947.20567891 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016788 Ha -0.00456813 eV + | --------------------------- + | Total energy : -839808.62835360 Ha -22852355.49254739 eV + | Total energy, T -> 0 : -839808.62852147 Ha -22852355.49711552 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868935 Ha -22852355.50168365 eV + + Derived energy quantities: + | Kinetic energy : 852309.73385374 Ha 23192527.88098675 eV + | Electrostatic energy : -1657890.58384229 Ha -45113498.13586208 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282393 Ha -2.25375382 eV + | Sum of eigenvalues per atom : -26229.51162246 eV + | Total energy (T->0) per atom : -45073.67948149 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949050 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.876830 s + Time summed over all CPUs for getting density from density matrix: real work 18120.208 s, elapsed 19878.338 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6210E-03 + | Change of sum of eigenvalues : -0.7650E-01 eV + | Change of total energy : 0.4479E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.247 s 119.213 s + | Charge density update : 43.553 s 43.556 s + | Density mixing & preconditioning : 7.871 s 7.824 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 24.797 s 24.799 s + | Solution of K.-S. eqns. : 34.193 s 34.198 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240614, Time : 015234.423 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000185017 + | Charge integration error : 0.0000185017 + | Normalization factor for density and gradient : 0.9999999987 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.543659E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148913E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.543647E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00129291 eV/Angstrom + | Dipole correction potential jump : -0.13833220 eV + Time summed over all CPUs for potential: real work 4155.104 s, elapsed 4398.968 s + | RMS charge density error from multipole expansion : 0.425554E-01 + | Average real-space part of the electrostatic potential : -0.24853333 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.734 s, elapsed 12641.277 s + | Time get_set_full_local_matrix_scalapack: 1.942943 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.863 s + Finished solving standard eigenproblem + | Time : 21.567 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98288771 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00797297 eV (relative to internal zero) + | Occupation number: 1.99961123 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98071493 eV (relative to internal zero) + | Occupation number: 0.75863164 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725804 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726299 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.87157698 Ha -13298363.37888880 eV + | XC energy correction : -34227.77842448 Ha -931385.23928945 eV + | XC potential correction : 44477.64566306 Ha 1210298.31779227 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.57851188 Ha 25948.19153775 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016778 Ha -0.00456549 eV + | --------------------------- + | Total energy : -839808.62835356 Ha -22852355.49254620 eV + | Total energy, T -> 0 : -839808.62852133 Ha -22852355.49711169 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868911 Ha -22852355.50167717 eV + + Derived energy quantities: + | Kinetic energy : 852309.75576954 Ha 23192528.47734615 eV + | Electrostatic energy : -1657890.60569861 Ha -45113498.73060290 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282104 Ha -2.25367513 eV + | Sum of eigenvalues per atom : -26229.51356783 eV + | Total energy (T->0) per atom : -45073.67948148 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949049 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.892746 s + Time summed over all CPUs for getting density from density matrix: real work 18121.806 s, elapsed 19856.905 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5740E-03 + | Change of sum of eigenvalues : -0.9863E+00 eV + | Change of total energy : 0.1191E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.248 s 119.212 s + | Charge density update : 43.524 s 43.527 s + | Density mixing & preconditioning : 7.878 s 7.831 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.700 s + | Integration : 24.792 s 24.794 s + | Solution of K.-S. eqns. : 34.202 s 34.208 s + | Total energy evaluation : 0.006 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240614, Time : 015433.685 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999757142 + | Charge integration error : -0.0000242858 + | Normalization factor for density and gradient : 1.0000000017 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.130277E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148922E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.129871E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128847 eV/Angstrom + | Dipole correction potential jump : -0.13785686 eV + Time summed over all CPUs for potential: real work 4155.280 s, elapsed 4398.265 s + | RMS charge density error from multipole expansion : 0.425554E-01 + | Average real-space part of the electrostatic potential : -0.24853340 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.344 s, elapsed 12643.979 s + | Time get_set_full_local_matrix_scalapack: 1.906295 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.652 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98299560 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00810558 eV (relative to internal zero) + | Occupation number: 1.99961636 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98081690 eV (relative to internal zero) + | Occupation number: 0.75799485 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02728867 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02728886 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.93179877 Ha -13298365.01760697 eV + | XC energy correction : -34227.77841551 Ha -931385.23904537 eV + | XC potential correction : 44477.64565663 Ha 1210298.31761743 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.63873117 Ha 25949.83018783 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016780 Ha -0.00456612 eV + | --------------------------- + | Total energy : -839808.62835351 Ha -22852355.49254505 eV + | Total energy, T -> 0 : -839808.62852132 Ha -22852355.49711117 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868912 Ha -22852355.50167729 eV + + Derived energy quantities: + | Kinetic energy : 852309.76551671 Ha 23192528.74258007 eV + | Electrostatic energy : -1657890.61545471 Ha -45113498.99607975 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281535 Ha -2.25352026 eV + | Sum of eigenvalues per atom : -26229.51680001 eV + | Total energy (T->0) per atom : -45073.67948148 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949049 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.368 s + | Time get_set_full_local_matrix_scalapack: 1.778223 s + Time summed over all CPUs for getting density from density matrix: real work 18126.916 s, elapsed 19876.927 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3932E-03 + | Change of sum of eigenvalues : -0.1639E+01 eV + | Change of total energy : 0.1150E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.298 s 119.263 s + | Charge density update : 43.539 s 43.542 s + | Density mixing & preconditioning : 7.870 s 7.823 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.697 s 8.698 s + | Integration : 24.798 s 24.799 s + | Solution of K.-S. eqns. : 34.257 s 34.261 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240614, Time : 015632.994 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999242146 + | Charge integration error : -0.0000757854 + | Normalization factor for density and gradient : 1.0000000052 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.147125E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148929E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.147586E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128120 eV/Angstrom + | Dipole correction potential jump : -0.13707911 eV + Time summed over all CPUs for potential: real work 4155.120 s, elapsed 4398.444 s + | RMS charge density error from multipole expansion : 0.425554E-01 + | Average real-space part of the electrostatic potential : -0.24853331 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.116 s, elapsed 12639.862 s + | Time get_set_full_local_matrix_scalapack: 1.957251 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.864 s + Finished solving standard eigenproblem + | Time : 21.599 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98310041 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815733 eV (relative to internal zero) + | Occupation number: 1.99960527 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089934 eV (relative to internal zero) + | Occupation number: 0.75558907 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725799 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725959 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97447256 Ha -13298366.17882000 eV + | XC energy correction : -34227.77899475 Ha -931385.25480713 eV + | XC potential correction : 44477.64641250 Ha 1210298.33818563 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.68122868 Ha 25950.98660394 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016791 Ha -0.00456896 eV + | --------------------------- + | Total energy : -839808.62835316 Ha -22852355.49253553 eV + | Total energy, T -> 0 : -839808.62852107 Ha -22852355.49710449 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868898 Ha -22852355.50167345 eV + + Derived energy quantities: + | Kinetic energy : 852309.78647980 Ha 23192529.31301468 eV + | Electrostatic energy : -1657890.63583821 Ha -45113499.55074308 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281308 Ha -2.25345870 eV + | Sum of eigenvalues per atom : -26229.51909037 eV + | Total energy (T->0) per atom : -45073.67948147 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949048 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.266 s + | Time get_set_full_local_matrix_scalapack: 1.901536 s + Time summed over all CPUs for getting density from density matrix: real work 18119.788 s, elapsed 19914.945 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4091E-03 + | Change of sum of eigenvalues : -0.1161E+01 eV + | Change of total energy : 0.9522E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.417 s 119.385 s + | Charge density update : 43.639 s 43.641 s + | Density mixing & preconditioning : 7.871 s 7.828 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.790 s 24.792 s + | Solution of K.-S. eqns. : 34.264 s 34.271 s + | Total energy evaluation : 0.018 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240614, Time : 015832.429 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000120303 + | Charge integration error : 0.0000120303 + | Normalization factor for density and gradient : 0.9999999992 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.473194E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148930E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.473390E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128252 eV/Angstrom + | Dipole correction potential jump : -0.13721984 eV + Time summed over all CPUs for potential: real work 4155.531 s, elapsed 4386.324 s + | RMS charge density error from multipole expansion : 0.425554E-01 + | Average real-space part of the electrostatic potential : -0.24853341 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.667 s, elapsed 12638.458 s + | Time get_set_full_local_matrix_scalapack: 1.972781 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.545 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308778 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815572 eV (relative to internal zero) + | Occupation number: 1.99960760 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089663 eV (relative to internal zero) + | Occupation number: 0.75665579 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725909 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726634 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97116448 Ha -13298366.08880271 eV + | XC energy correction : -34227.77894151 Ha -931385.25335845 eV + | XC potential correction : 44477.64634314 Ha 1210298.33629818 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67793671 Ha 25950.89702493 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016788 Ha -0.00456830 eV + | --------------------------- + | Total energy : -839808.62835318 Ha -22852355.49253601 eV + | Total energy, T -> 0 : -839808.62852106 Ha -22852355.49710431 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868894 Ha -22852355.50167261 eV + + Derived energy quantities: + | Kinetic energy : 852309.78693958 Ha 23192529.32552606 eV + | Electrostatic energy : -1657890.63635125 Ha -45113499.56470363 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281269 Ha -2.25344784 eV + | Sum of eigenvalues per atom : -26229.51891283 eV + | Total energy (T->0) per atom : -45073.67948147 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949048 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.275 s + | Time get_set_full_local_matrix_scalapack: 1.922192 s + Time summed over all CPUs for getting density from density matrix: real work 18126.988 s, elapsed 19872.421 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2605E-03 + | Change of sum of eigenvalues : 0.9002E-01 eV + | Change of total energy : -0.4847E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.283 s 119.247 s + | Charge density update : 43.591 s 43.593 s + | Density mixing & preconditioning : 7.871 s 7.825 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.674 s 8.675 s + | Integration : 24.788 s 24.789 s + | Solution of K.-S. eqns. : 34.218 s 34.222 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240614, Time : 020031.726 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000142320 + | Charge integration error : 0.0000142320 + | Normalization factor for density and gradient : 0.9999999990 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.351863E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148935E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.351887E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128347 eV/Angstrom + | Dipole correction potential jump : -0.13732141 eV + Time summed over all CPUs for potential: real work 4155.393 s, elapsed 4396.691 s + | RMS charge density error from multipole expansion : 0.425553E-01 + | Average real-space part of the electrostatic potential : -0.24853358 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.683 s, elapsed 12640.305 s + | Time get_set_full_local_matrix_scalapack: 1.971352 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.945 s + Finished solving standard eigenproblem + | Time : 21.594 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308577 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00814678 eV (relative to internal zero) + | Occupation number: 1.99960614 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98090061 eV (relative to internal zero) + | Occupation number: 0.75729928 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02724617 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725227 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97205832 Ha -13298366.11312523 eV + | XC energy correction : -34227.77898735 Ha -931385.25460584 eV + | XC potential correction : 44477.64640132 Ha 1210298.33788145 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67881817 Ha 25950.92101081 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016784 Ha -0.00456726 eV + | --------------------------- + | Total energy : -839808.62835321 Ha -22852355.49253678 eV + | Total energy, T -> 0 : -839808.62852105 Ha -22852355.49710403 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868890 Ha -22852355.50167129 eV + + Derived energy quantities: + | Kinetic energy : 852309.79521859 Ha 23192529.55080918 eV + | Electrostatic energy : -1657890.64458444 Ha -45113499.78874012 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281254 Ha -2.25344379 eV + | Sum of eigenvalues per atom : -26229.51896080 eV + | Total energy (T->0) per atom : -45073.67948147 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949048 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.860758 s + Time summed over all CPUs for getting density from density matrix: real work 18128.006 s, elapsed 19908.004 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1686E-03 + | Change of sum of eigenvalues : -0.2432E-01 eV + | Change of total energy : -0.7666E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.434 s 119.400 s + | Charge density update : 43.603 s 43.606 s + | Density mixing & preconditioning : 7.865 s 7.819 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.703 s 8.703 s + | Integration : 24.791 s 24.792 s + | Solution of K.-S. eqns. : 34.324 s 34.329 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240614, Time : 020231.180 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999949982 + | Charge integration error : -0.0000050018 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.512740E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148938E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.485682E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128232 eV/Angstrom + | Dipole correction potential jump : -0.13719895 eV + Time summed over all CPUs for potential: real work 4155.676 s, elapsed 4395.407 s + | RMS charge density error from multipole expansion : 0.425552E-01 + | Average real-space part of the electrostatic potential : -0.24853356 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.301 s, elapsed 12641.480 s + | Time get_set_full_local_matrix_scalapack: 1.939227 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.861 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98309096 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815656 eV (relative to internal zero) + | Occupation number: 1.99960710 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089949 eV (relative to internal zero) + | Occupation number: 0.75662108 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725707 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726174 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97233619 Ha -13298366.12068638 eV + | XC energy correction : -34227.77902574 Ha -931385.25565036 eV + | XC potential correction : 44477.64645167 Ha 1210298.33925148 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67908415 Ha 25950.92824843 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016787 Ha -0.00456786 eV + | --------------------------- + | Total energy : -839808.62835314 Ha -22852355.49253479 eV + | Total energy, T -> 0 : -839808.62852100 Ha -22852355.49710264 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868887 Ha -22852355.50167050 eV + + Derived energy quantities: + | Kinetic energy : 852309.80029415 Ha 23192529.68892234 eV + | Electrostatic energy : -1657890.64962155 Ha -45113499.92580678 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281218 Ha -2.25343399 eV + | Sum of eigenvalues per atom : -26229.51897571 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.273 s + | Time get_set_full_local_matrix_scalapack: 1.890808 s + Time summed over all CPUs for getting density from density matrix: real work 18126.286 s, elapsed 19877.097 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1277E-03 + | Change of sum of eigenvalues : -0.7561E-02 eV + | Change of total energy : 0.1989E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.643 s 119.612 s + | Charge density update : 43.577 s 43.579 s + | Density mixing & preconditioning : 7.895 s 7.850 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.708 s 8.709 s + | Integration : 24.798 s 24.800 s + | Solution of K.-S. eqns. : 34.509 s 34.517 s + | Total energy evaluation : 0.010 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240614, Time : 020430.850 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000070166 + | Charge integration error : 0.0000070166 + | Normalization factor for density and gradient : 0.9999999995 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.310587E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148941E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.310572E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128412 eV/Angstrom + | Dipole correction potential jump : -0.13739161 eV + Time summed over all CPUs for potential: real work 4154.944 s, elapsed 4397.333 s + | RMS charge density error from multipole expansion : 0.425551E-01 + | Average real-space part of the electrostatic potential : -0.24853355 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.214 s, elapsed 12639.008 s + | Time get_set_full_local_matrix_scalapack: 1.936882 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.899 s + Finished solving standard eigenproblem + | Time : 21.727 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308402 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00814849 eV (relative to internal zero) + | Occupation number: 1.99960687 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98090105 eV (relative to internal zero) + | Occupation number: 0.75753501 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02724745 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725316 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97329025 Ha -13298366.14664771 eV + | XC energy correction : -34227.77905210 Ha -931385.25636766 eV + | XC potential correction : 44477.64648536 Ha 1210298.34016826 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.68003086 Ha 25950.95400970 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016784 Ha -0.00456703 eV + | --------------------------- + | Total energy : -839808.62835316 Ha -22852355.49253537 eV + | Total energy, T -> 0 : -839808.62852099 Ha -22852355.49710240 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868883 Ha -22852355.50166942 eV + + Derived energy quantities: + | Kinetic energy : 852309.80534141 Ha 23192529.82626522 eV + | Electrostatic energy : -1657890.65464247 Ha -45113500.06243294 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281255 Ha -2.25344404 eV + | Sum of eigenvalues per atom : -26229.51902692 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.817578 s + Time summed over all CPUs for getting density from density matrix: real work 18128.332 s, elapsed 19918.081 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1151E-03 + | Change of sum of eigenvalues : -0.2596E-01 eV + | Change of total energy : -0.5829E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.497 s 119.463 s + | Charge density update : 43.584 s 43.587 s + | Density mixing & preconditioning : 7.871 s 7.826 s + | Hartree multipole update : 0.097 s 0.098 s + | Hartree multipole summation : 8.708 s 8.708 s + | Integration : 24.792 s 24.794 s + | Solution of K.-S. eqns. : 34.393 s 34.399 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240614, Time : 020630.360 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999822657 + | Charge integration error : -0.0000177343 + | Normalization factor for density and gradient : 1.0000000012 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.139286E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148945E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.139284E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128260 eV/Angstrom + | Dipole correction potential jump : -0.13722912 eV + Time summed over all CPUs for potential: real work 4154.211 s, elapsed 4394.949 s + | RMS charge density error from multipole expansion : 0.425550E-01 + | Average real-space part of the electrostatic potential : -0.24853342 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.935 s, elapsed 12636.388 s + | Time get_set_full_local_matrix_scalapack: 1.929458 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.575 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98309017 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815660 eV (relative to internal zero) + | Occupation number: 1.99960728 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089871 eV (relative to internal zero) + | Occupation number: 0.75662325 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725789 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726331 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97254526 Ha -13298366.12637539 eV + | XC energy correction : -34227.77917532 Ha -931385.25972067 eV + | XC potential correction : 44477.64664720 Ha 1210298.34457201 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67924738 Ha 25950.93269024 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016787 Ha -0.00456811 eV + | --------------------------- + | Total energy : -839808.62835303 Ha -22852355.49253177 eV + | Total energy, T -> 0 : -839808.62852090 Ha -22852355.49709988 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868877 Ha -22852355.50166798 eV + + Derived energy quantities: + | Kinetic energy : 852309.81193482 Ha 23192530.00568106 eV + | Electrostatic energy : -1657890.66111253 Ha -45113500.23849216 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281235 Ha -2.25343875 eV + | Sum of eigenvalues per atom : -26229.51898693 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.292 s + | Time get_set_full_local_matrix_scalapack: 1.893913 s + Time summed over all CPUs for getting density from density matrix: real work 18133.639 s, elapsed 19945.282 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1337E-03 + | Change of sum of eigenvalues : 0.2027E-01 eV + | Change of total energy : 0.3599E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.442 s 119.411 s + | Charge density update : 43.715 s 43.717 s + | Density mixing & preconditioning : 7.868 s 7.825 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.691 s 8.691 s + | Integration : 24.783 s 24.785 s + | Solution of K.-S. eqns. : 34.230 s 34.239 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240614, Time : 020829.819 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001217 + | Charge integration error : 0.0000001217 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.274331E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148947E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.274664E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128257 eV/Angstrom + | Dipole correction potential jump : -0.13722492 eV + Time summed over all CPUs for potential: real work 4154.319 s, elapsed 4394.813 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853333 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.472 s, elapsed 12635.160 s + | Time get_set_full_local_matrix_scalapack: 1.941296 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.565 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98307911 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00813711 eV (relative to internal zero) + | Occupation number: 1.99960550 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98088737 eV (relative to internal zero) + | Occupation number: 0.75659245 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02724973 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725543 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.96426548 Ha -13298365.90107115 eV + | XC energy correction : -34227.77928314 Ha -931385.26265468 eV + | XC potential correction : 44477.64678958 Ha 1210298.34844658 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67093307 Ha 25950.70644617 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016787 Ha -0.00456808 eV + | --------------------------- + | Total energy : -839808.62835300 Ha -22852355.49253105 eV + | Total energy, T -> 0 : -839808.62852087 Ha -22852355.49709913 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868875 Ha -22852355.50166721 eV + + Derived energy quantities: + | Kinetic energy : 852309.81623965 Ha 23192530.12282145 eV + | Electrostatic energy : -1657890.66530951 Ha -45113500.35269782 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281269 Ha -2.25344785 eV + | Sum of eigenvalues per atom : -26229.51854255 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.276 s + | Time get_set_full_local_matrix_scalapack: 1.894604 s + Time summed over all CPUs for getting density from density matrix: real work 18128.397 s, elapsed 19940.817 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8207E-04 + | Change of sum of eigenvalues : 0.2253E+00 eV + | Change of total energy : 0.7223E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.373 s 119.338 s + | Charge density update : 43.686 s 43.689 s + | Density mixing & preconditioning : 7.864 s 7.820 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 24.781 s 24.782 s + | Solution of K.-S. eqns. : 34.209 s 34.216 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240614, Time : 021029.204 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000136155 + | Charge integration error : 0.0000136155 + | Normalization factor for density and gradient : 0.9999999991 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.552478E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148946E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.550018E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128371 eV/Angstrom + | Dipole correction potential jump : -0.13734707 eV + Time summed over all CPUs for potential: real work 4154.317 s, elapsed 4395.268 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853334 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.836 s, elapsed 12646.876 s + | Time get_set_full_local_matrix_scalapack: 1.933068 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.588 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98307058 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00813807 eV (relative to internal zero) + | Occupation number: 1.99960750 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98088386 eV (relative to internal zero) + | Occupation number: 0.75713273 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725421 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725994 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.96286454 Ha -13298365.86294963 eV + | XC energy correction : -34227.77917440 Ha -931385.25969569 eV + | XC potential correction : 44477.64664883 Ha 1210298.34461646 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.66956408 Ha 25950.66919421 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016785 Ha -0.00456750 eV + | --------------------------- + | Total energy : -839808.62835306 Ha -22852355.49253262 eV + | Total energy, T -> 0 : -839808.62852091 Ha -22852355.49710011 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868876 Ha -22852355.50166761 eV + + Derived energy quantities: + | Kinetic energy : 852309.81284277 Ha 23192530.03038758 eV + | Electrostatic energy : -1657890.66202142 Ha -45113500.26322451 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281257 Ha -2.25344457 eV + | Sum of eigenvalues per atom : -26229.51846736 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.862706 s + Time summed over all CPUs for getting density from density matrix: real work 18134.306 s, elapsed 19887.883 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1054E-03 + | Change of sum of eigenvalues : 0.3812E-01 eV + | Change of total energy : -0.1565E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.334 s 119.303 s + | Charge density update : 43.556 s 43.558 s + | Density mixing & preconditioning : 7.873 s 7.830 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.715 s 8.716 s + | Integration : 24.805 s 24.806 s + | Solution of K.-S. eqns. : 34.244 s 34.252 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240614, Time : 021228.559 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999984004 + | Charge integration error : -0.0000015996 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.628111E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148947E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.628037E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128286 eV/Angstrom + | Dipole correction potential jump : -0.13725639 eV + Time summed over all CPUs for potential: real work 4154.440 s, elapsed 4388.014 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853329 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.288 s, elapsed 12642.829 s + | Time get_set_full_local_matrix_scalapack: 1.939633 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.880 s + Finished solving standard eigenproblem + | Time : 21.703 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98307849 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00814106 eV (relative to internal zero) + | Occupation number: 1.99960647 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98088837 eV (relative to internal zero) + | Occupation number: 0.75676598 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725270 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725863 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.96499096 Ha -13298365.92081265 eV + | XC energy correction : -34227.77920334 Ha -931385.26048315 eV + | XC potential correction : 44477.64668899 Ha 1210298.34570917 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67167931 Ha 25950.72675258 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456780 eV + | --------------------------- + | Total energy : -839808.62835303 Ha -22852355.49253203 eV + | Total energy, T -> 0 : -839808.62852090 Ha -22852355.49709983 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868876 Ha -22852355.50166763 eV + + Derived energy quantities: + | Kinetic energy : 852309.81323228 Ha 23192530.04098675 eV + | Electrostatic energy : -1657890.66238198 Ha -45113500.27303563 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281220 Ha -2.25343469 eV + | Sum of eigenvalues per atom : -26229.51858148 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.815505 s + Time summed over all CPUs for getting density from density matrix: real work 18131.271 s, elapsed 19894.799 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6940E-04 + | Change of sum of eigenvalues : -0.5786E-01 eV + | Change of total energy : 0.5892E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.372 s 119.333 s + | Charge density update : 43.531 s 43.533 s + | Density mixing & preconditioning : 7.879 s 7.831 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.678 s 8.678 s + | Integration : 24.796 s 24.797 s + | Solution of K.-S. eqns. : 34.348 s 34.353 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240614, Time : 021427.941 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000090229 + | Charge integration error : 0.0000090229 + | Normalization factor for density and gradient : 0.9999999994 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.428609E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148945E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.428172E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128302 eV/Angstrom + | Dipole correction potential jump : -0.13727366 eV + Time summed over all CPUs for potential: real work 4154.948 s, elapsed 4399.755 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853323 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.926 s, elapsed 12631.492 s + | Time get_set_full_local_matrix_scalapack: 1.937880 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.705 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308562 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815633 eV (relative to internal zero) + | Occupation number: 1.99960818 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089595 eV (relative to internal zero) + | Occupation number: 0.75681397 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02726038 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726556 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97012181 Ha -13298366.06042997 eV + | XC energy correction : -34227.77910767 Ha -931385.25787995 eV + | XC potential correction : 44477.64656820 Ha 1210298.34242248 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67683524 Ha 25950.86705244 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456773 eV + | --------------------------- + | Total energy : -839808.62835307 Ha -22852355.49253296 eV + | Total energy, T -> 0 : -839808.62852093 Ha -22852355.49710070 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868879 Ha -22852355.50166843 eV + + Derived energy quantities: + | Kinetic energy : 852309.80849102 Ha 23192529.91197047 eV + | Electrostatic energy : -1657890.65773642 Ha -45113500.14662349 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281140 Ha -2.25341288 eV + | Sum of eigenvalues per atom : -26229.51885686 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.851802 s + Time summed over all CPUs for getting density from density matrix: real work 18137.194 s, elapsed 19952.686 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6809E-04 + | Change of sum of eigenvalues : -0.1396E+00 eV + | Change of total energy : -0.9377E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.530 s 119.495 s + | Charge density update : 43.658 s 43.661 s + | Density mixing & preconditioning : 7.875 s 7.830 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.717 s 8.717 s + | Integration : 24.774 s 24.775 s + | Solution of K.-S. eqns. : 34.364 s 34.370 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240614, Time : 021627.482 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000030974 + | Charge integration error : 0.0000030974 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.344671E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148945E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.344389E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128319 eV/Angstrom + | Dipole correction potential jump : -0.13729212 eV + Time summed over all CPUs for potential: real work 4154.400 s, elapsed 4396.093 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853317 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.911 s, elapsed 12636.588 s + | Time get_set_full_local_matrix_scalapack: 1.954836 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.604 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308525 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00814754 eV (relative to internal zero) + | Occupation number: 1.99960641 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089483 eV (relative to internal zero) + | Occupation number: 0.75673450 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725271 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725874 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.96866717 Ha -13298366.02084742 eV + | XC energy correction : -34227.77917770 Ha -931385.25978558 eV + | XC potential correction : 44477.64666201 Ha 1210298.34497511 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67535684 Ha 25950.82682320 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016787 Ha -0.00456788 eV + | --------------------------- + | Total energy : -839808.62835306 Ha -22852355.49253265 eV + | Total energy, T -> 0 : -839808.62852092 Ha -22852355.49710053 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868879 Ha -22852355.50166840 eV + + Derived energy quantities: + | Kinetic energy : 852309.80884647 Ha 23192529.92164275 eV + | Electrostatic energy : -1657890.65802182 Ha -45113500.15438983 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281158 Ha -2.25341786 eV + | Sum of eigenvalues per atom : -26229.51877879 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.866944 s + Time summed over all CPUs for getting density from density matrix: real work 18137.158 s, elapsed 19878.324 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4858E-04 + | Change of sum of eigenvalues : 0.3958E-01 eV + | Change of total energy : 0.3136E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.343 s 119.312 s + | Charge density update : 43.557 s 43.560 s + | Density mixing & preconditioning : 7.872 s 7.830 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 24.784 s 24.785 s + | Solution of K.-S. eqns. : 34.282 s 34.288 s + | Total energy evaluation : 0.004 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240614, Time : 021826.845 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000097047 + | Charge integration error : 0.0000097047 + | Normalization factor for density and gradient : 0.9999999993 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.342519E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148944E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.342325E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128402 eV/Angstrom + | Dipole correction potential jump : -0.13738003 eV + Time summed over all CPUs for potential: real work 4155.282 s, elapsed 4386.411 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853317 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.592 s, elapsed 12638.890 s + | Time get_set_full_local_matrix_scalapack: 1.941395 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.887 s + Finished solving standard eigenproblem + | Time : 21.535 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308288 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815105 eV (relative to internal zero) + | Occupation number: 1.99960765 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089521 eV (relative to internal zero) + | Occupation number: 0.75702984 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725585 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726155 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.96974636 Ha -13298366.05021350 eV + | XC energy correction : -34227.77909863 Ha -931385.25763394 eV + | XC potential correction : 44477.64655980 Ha 1210298.34219369 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67645913 Ha 25950.85681809 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456759 eV + | --------------------------- + | Total energy : -839808.62835309 Ha -22852355.49253362 eV + | Total energy, T -> 0 : -839808.62852095 Ha -22852355.49710121 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868880 Ha -22852355.50166879 eV + + Derived energy quantities: + | Kinetic energy : 852309.80553374 Ha 23192529.83149871 eV + | Electrostatic energy : -1657890.65478820 Ha -45113500.06639839 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281155 Ha -2.25341699 eV + | Sum of eigenvalues per atom : -26229.51883671 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.874846 s + Time summed over all CPUs for getting density from density matrix: real work 18144.410 s, elapsed 19893.992 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5440E-04 + | Change of sum of eigenvalues : -0.2937E-01 eV + | Change of total energy : -0.9662E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.255 s 119.219 s + | Charge density update : 43.586 s 43.589 s + | Density mixing & preconditioning : 7.876 s 7.829 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.675 s 8.676 s + | Integration : 24.790 s 24.791 s + | Solution of K.-S. eqns. : 34.190 s 34.193 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240614, Time : 022026.112 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999961268 + | Charge integration error : -0.0000038732 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.823249E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148944E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.824479E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128355 eV/Angstrom + | Dipole correction potential jump : -0.13733077 eV + Time summed over all CPUs for potential: real work 4155.254 s, elapsed 4397.879 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853316 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.301 s, elapsed 12640.758 s + | Time get_set_full_local_matrix_scalapack: 1.933663 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.646 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98309093 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815372 eV (relative to internal zero) + | Occupation number: 1.99960651 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98090087 eV (relative to internal zero) + | Occupation number: 0.75677296 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725285 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725846 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97290646 Ha -13298366.13620434 eV + | XC energy correction : -34227.77913241 Ha -931385.25855311 eV + | XC potential correction : 44477.64660463 Ha 1210298.34341364 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67960821 Ha 25950.94250875 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016787 Ha -0.00456787 eV + | --------------------------- + | Total energy : -839808.62835307 Ha -22852355.49253302 eV + | Total energy, T -> 0 : -839808.62852094 Ha -22852355.49710089 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868880 Ha -22852355.50166876 eV + + Derived energy quantities: + | Kinetic energy : 852309.80596666 Ha 23192529.84327910 eV + | Electrostatic energy : -1657890.65518732 Ha -45113500.07725901 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281150 Ha -2.25341563 eV + | Sum of eigenvalues per atom : -26229.51900632 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.856210 s + Time summed over all CPUs for getting density from density matrix: real work 18142.136 s, elapsed 19937.442 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3421E-04 + | Change of sum of eigenvalues : -0.8599E-01 eV + | Change of total energy : 0.5924E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.466 s 119.433 s + | Charge density update : 43.646 s 43.648 s + | Density mixing & preconditioning : 7.880 s 7.835 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.700 s 8.700 s + | Integration : 24.792 s 24.793 s + | Solution of K.-S. eqns. : 34.312 s 34.315 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240614, Time : 022225.595 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000030517 + | Charge integration error : 0.0000030517 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.924334E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148944E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.924863E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128390 eV/Angstrom + | Dipole correction potential jump : -0.13736720 eV + Time summed over all CPUs for potential: real work 4154.961 s, elapsed 4399.212 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853317 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.556 s, elapsed 12635.656 s + | Time get_set_full_local_matrix_scalapack: 1.972426 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.913 s + Finished solving standard eigenproblem + | Time : 21.696 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308691 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815259 eV (relative to internal zero) + | Occupation number: 1.99960712 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089839 eV (relative to internal zero) + | Occupation number: 0.75693886 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725420 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726002 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97156574 Ha -13298366.09972144 eV + | XC energy correction : -34227.77910358 Ha -931385.25776846 eV + | XC potential correction : 44477.64656698 Ha 1210298.34238928 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67827628 Ha 25950.90626508 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456770 eV + | --------------------------- + | Total energy : -839808.62835309 Ha -22852355.49253350 eV + | Total energy, T -> 0 : -839808.62852095 Ha -22852355.49710120 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868881 Ha -22852355.50166889 eV + + Derived energy quantities: + | Kinetic energy : 852309.80533279 Ha 23192529.82603058 eV + | Electrostatic energy : -1657890.65458230 Ha -45113500.06079563 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281154 Ha -2.25341654 eV + | Sum of eigenvalues per atom : -26229.51893436 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.923836 s + Time summed over all CPUs for getting density from density matrix: real work 18138.698 s, elapsed 19921.312 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3114E-04 + | Change of sum of eigenvalues : 0.3648E-01 eV + | Change of total energy : -0.4783E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.575 s 119.537 s + | Charge density update : 43.671 s 43.673 s + | Density mixing & preconditioning : 7.876 s 7.829 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.700 s + | Integration : 24.782 s 24.783 s + | Solution of K.-S. eqns. : 34.406 s 34.411 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240614, Time : 022425.180 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001257 + | Charge integration error : 0.0000001257 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.323182E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148944E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.323176E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128390 eV/Angstrom + | Dipole correction potential jump : -0.13736786 eV + Time summed over all CPUs for potential: real work 4154.688 s, elapsed 4399.612 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853319 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.122 s, elapsed 12631.216 s + | Time get_set_full_local_matrix_scalapack: 1.929256 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.632 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308741 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815165 eV (relative to internal zero) + | Occupation number: 1.99960682 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089906 eV (relative to internal zero) + | Occupation number: 0.75695691 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725259 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725857 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97184879 Ha -13298366.10742347 eV + | XC energy correction : -34227.77909988 Ha -931385.25766793 eV + | XC potential correction : 44477.64656211 Ha 1210298.34225672 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67856050 Ha 25950.91399920 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456767 eV + | --------------------------- + | Total energy : -839808.62835309 Ha -22852355.49253345 eV + | Total energy, T -> 0 : -839808.62852095 Ha -22852355.49710112 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868880 Ha -22852355.50166879 eV + + Derived energy quantities: + | Kinetic energy : 852309.80532020 Ha 23192529.82568820 eV + | Electrostatic energy : -1657890.65457341 Ha -45113500.06055371 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281156 Ha -2.25341730 eV + | Sum of eigenvalues per atom : -26229.51894955 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.864219 s + Time summed over all CPUs for getting density from density matrix: real work 18147.895 s, elapsed 19944.260 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1246E-04 + | Change of sum of eigenvalues : -0.7702E-02 eV + | Change of total energy : 0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.426 s 119.392 s + | Charge density update : 43.662 s 43.664 s + | Density mixing & preconditioning : 7.870 s 7.827 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.700 s 8.701 s + | Integration : 24.773 s 24.774 s + | Solution of K.-S. eqns. : 34.279 s 34.285 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240614, Time : 022624.622 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000015432 + | Charge integration error : 0.0000015432 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.245092E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148944E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.245280E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128396 eV/Angstrom + | Dipole correction potential jump : -0.13737364 eV + Time summed over all CPUs for potential: real work 4154.960 s, elapsed 4394.344 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853321 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.376 s, elapsed 12636.708 s + | Time get_set_full_local_matrix_scalapack: 1.950291 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.877 s + Finished solving standard eigenproblem + | Time : 21.570 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308702 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815229 eV (relative to internal zero) + | Occupation number: 1.99960703 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089882 eV (relative to internal zero) + | Occupation number: 0.75697240 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725347 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725930 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97189641 Ha -13298366.10871941 eV + | XC energy correction : -34227.77907331 Ha -931385.25694482 eV + | XC potential correction : 44477.64652749 Ha 1210298.34131472 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67861616 Ha 25950.91551370 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456763 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253378 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710141 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868881 Ha -22852355.50166905 eV + + Derived energy quantities: + | Kinetic energy : 852309.80445724 Ha 23192529.80220586 eV + | Electrostatic energy : -1657890.65373704 Ha -45113500.03779483 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281154 Ha -2.25341659 eV + | Sum of eigenvalues per atom : -26229.51895211 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.267 s + | Time get_set_full_local_matrix_scalapack: 1.891518 s + Time summed over all CPUs for getting density from density matrix: real work 18145.330 s, elapsed 19912.552 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9513E-05 + | Change of sum of eigenvalues : -0.1296E-02 eV + | Change of total energy : -0.3358E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.333 s 119.296 s + | Charge density update : 43.624 s 43.626 s + | Density mixing & preconditioning : 7.870 s 7.824 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.784 s 24.785 s + | Solution of K.-S. eqns. : 34.219 s 34.225 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240614, Time : 022823.967 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998786 + | Charge integration error : -0.0000001214 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.472861E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148944E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.472280E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128394 eV/Angstrom + | Dipole correction potential jump : -0.13737157 eV + Time summed over all CPUs for potential: real work 4155.427 s, elapsed 4396.208 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853322 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.626 s, elapsed 12645.993 s + | Time get_set_full_local_matrix_scalapack: 1.961662 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.558 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308747 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815151 eV (relative to internal zero) + | Occupation number: 1.99960678 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089916 eV (relative to internal zero) + | Occupation number: 0.75696063 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725235 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725821 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97207846 Ha -13298366.11367313 eV + | XC energy correction : -34227.77907368 Ha -931385.25695506 eV + | XC potential correction : 44477.64652800 Ha 1210298.34132847 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67879808 Ha 25950.92046405 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456765 eV + | --------------------------- + | Total energy : -839808.62835309 Ha -22852355.49253364 eV + | Total energy, T -> 0 : -839808.62852095 Ha -22852355.49710128 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868881 Ha -22852355.50166893 eV + + Derived energy quantities: + | Kinetic energy : 852309.80440724 Ha 23192529.80084518 eV + | Electrostatic energy : -1657890.65368665 Ha -45113500.03642377 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281157 Ha -2.25341735 eV + | Sum of eigenvalues per atom : -26229.51896188 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.854403 s + Time summed over all CPUs for getting density from density matrix: real work 18142.302 s, elapsed 19900.018 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9636E-05 + | Change of sum of eigenvalues : -0.4954E-02 eV + | Change of total energy : 0.1457E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.344 s 119.311 s + | Charge density update : 43.568 s 43.571 s + | Density mixing & preconditioning : 7.871 s 7.826 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 24.802 s 24.803 s + | Solution of K.-S. eqns. : 34.267 s 34.275 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240614, Time : 023023.329 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000003314 + | Charge integration error : 0.0000003314 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.782983E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148944E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.786513E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128384 eV/Angstrom + | Dipole correction potential jump : -0.13736116 eV + Time summed over all CPUs for potential: real work 4155.381 s, elapsed 4397.729 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853323 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.588 s, elapsed 12637.067 s + | Time get_set_full_local_matrix_scalapack: 1.970193 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.621 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308789 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815227 eV (relative to internal zero) + | Occupation number: 1.99960685 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089901 eV (relative to internal zero) + | Occupation number: 0.75689969 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725326 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725906 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97212142 Ha -13298366.11484232 eV + | XC energy correction : -34227.77906462 Ha -931385.25670844 eV + | XC potential correction : 44477.64651654 Ha 1210298.34101667 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67884344 Ha 25950.92169837 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456771 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253369 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710140 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868882 Ha -22852355.50166911 eV + + Derived energy quantities: + | Kinetic energy : 852309.80385848 Ha 23192529.78591278 eV + | Electrostatic energy : -1657890.65314696 Ha -45113500.02173802 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281152 Ha -2.25341616 eV + | Sum of eigenvalues per atom : -26229.51896419 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.870294 s + Time summed over all CPUs for getting density from density matrix: real work 18146.261 s, elapsed 19930.064 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6426E-05 + | Change of sum of eigenvalues : -0.1169E-02 eV + | Change of total energy : -0.5069E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.471 s 119.435 s + | Charge density update : 43.651 s 43.654 s + | Density mixing & preconditioning : 7.867 s 7.819 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.709 s 8.710 s + | Integration : 24.785 s 24.786 s + | Solution of K.-S. eqns. : 34.320 s 34.324 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240614, Time : 023222.810 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000008386 + | Charge integration error : 0.0000008386 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.436227E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.436513E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128393 eV/Angstrom + | Dipole correction potential jump : -0.13737129 eV + Time summed over all CPUs for potential: real work 4154.699 s, elapsed 4394.585 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853323 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.387 s, elapsed 12640.474 s + | Time get_set_full_local_matrix_scalapack: 1.975560 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.885 s + Finished solving standard eigenproblem + | Time : 21.711 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.98308695 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815153 eV (relative to internal zero) + | Occupation number: 1.99960689 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089851 eV (relative to internal zero) + | Occupation number: 0.75694703 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725302 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725891 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97183194 Ha -13298366.10696513 eV + | XC energy correction : -34227.77905878 Ha -931385.25654943 eV + | XC potential correction : 44477.64650893 Ha 1210298.34080949 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67855573 Ha 25950.91386927 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456767 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253377 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710144 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868882 Ha -22852355.50166910 eV + + Derived energy quantities: + | Kinetic energy : 852309.80367229 Ha 23192529.78084613 eV + | Electrostatic energy : -1657890.65296661 Ha -45113500.01683047 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281155 Ha -2.25341695 eV + | Sum of eigenvalues per atom : -26229.51894865 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.266 s + | Time get_set_full_local_matrix_scalapack: 1.952342 s + Time summed over all CPUs for getting density from density matrix: real work 18143.152 s, elapsed 19922.664 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8472E-05 + | Change of sum of eigenvalues : 0.7877E-02 eV + | Change of total energy : -0.8236E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.634 s 119.602 s + | Charge density update : 43.703 s 43.705 s + | Density mixing & preconditioning : 7.867 s 7.825 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.709 s 8.710 s + | Integration : 24.791 s 24.793 s + | Solution of K.-S. eqns. : 34.422 s 34.428 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240614, Time : 023422.461 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000003918 + | Charge integration error : 0.0000003918 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.463243E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.462964E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128394 eV/Angstrom + | Dipole correction potential jump : -0.13737237 eV + Time summed over all CPUs for potential: real work 4155.011 s, elapsed 4398.474 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853324 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.462 s, elapsed 12642.140 s + | Time get_set_full_local_matrix_scalapack: 1.937950 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.555 s + Finished back-transformation of eigenvectors + | Time : 3.124 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308640 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815109 eV (relative to internal zero) + | Occupation number: 1.99960691 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089794 eV (relative to internal zero) + | Occupation number: 0.75694532 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725315 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725907 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97148709 Ha -13298366.09758114 eV + | XC energy correction : -34227.77905632 Ha -931385.25648262 eV + | XC potential correction : 44477.64650587 Ha 1210298.34072623 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67821147 Ha 25950.90450168 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456766 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253381 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710147 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868882 Ha -22852355.50166913 eV + + Derived energy quantities: + | Kinetic energy : 852309.80339052 Ha 23192529.77317875 eV + | Electrostatic energy : -1657890.65268729 Ha -45113500.00922994 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281158 Ha -2.25341779 eV + | Sum of eigenvalues per atom : -26229.51893014 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.841699 s + Time summed over all CPUs for getting density from density matrix: real work 18155.325 s, elapsed 19926.106 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4235E-05 + | Change of sum of eigenvalues : 0.9384E-02 eV + | Change of total energy : -0.3801E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.385 s 119.349 s + | Charge density update : 43.621 s 43.623 s + | Density mixing & preconditioning : 7.871 s 7.826 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 24.795 s 24.796 s + | Solution of K.-S. eqns. : 34.260 s 34.264 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240614, Time : 023621.860 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000531 + | Charge integration error : 0.0000000531 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.405502E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.405441E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128397 eV/Angstrom + | Dipole correction potential jump : -0.13737489 eV + Time summed over all CPUs for potential: real work 4154.796 s, elapsed 4396.286 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853324 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.424 s, elapsed 12626.576 s + | Time get_set_full_local_matrix_scalapack: 1.943239 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.601 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308589 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815046 eV (relative to internal zero) + | Occupation number: 1.99960689 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089750 eV (relative to internal zero) + | Occupation number: 0.75695185 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725296 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725888 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97122982 Ha -13298366.09058058 eV + | XC energy correction : -34227.77905759 Ha -931385.25651720 eV + | XC potential correction : 44477.64650750 Ha 1210298.34077062 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67795384 Ha 25950.89749124 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456765 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253388 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710154 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868882 Ha -22852355.50166919 eV + + Derived energy quantities: + | Kinetic energy : 852309.80343477 Ha 23192529.77438284 eV + | Electrostatic energy : -1657890.65273028 Ha -45113500.01039952 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281161 Ha -2.25341859 eV + | Sum of eigenvalues per atom : -26229.51891633 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.326 s + | Time get_set_full_local_matrix_scalapack: 1.865584 s + Time summed over all CPUs for getting density from density matrix: real work 18145.252 s, elapsed 19922.826 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3316E-05 + | Change of sum of eigenvalues : 0.7001E-02 eV + | Change of total energy : -0.7603E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.408 s 119.373 s + | Charge density update : 43.678 s 43.681 s + | Density mixing & preconditioning : 7.864 s 7.818 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.764 s 24.766 s + | Solution of K.-S. eqns. : 34.264 s 34.269 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240614, Time : 023821.281 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000989 + | Charge integration error : 0.0000000989 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.319798E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.319990E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128398 eV/Angstrom + | Dipole correction potential jump : -0.13737673 eV + Time summed over all CPUs for potential: real work 4154.828 s, elapsed 4396.142 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853324 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.835 s, elapsed 12623.241 s + | Time get_set_full_local_matrix_scalapack: 1.937472 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.539 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308529 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815004 eV (relative to internal zero) + | Occupation number: 1.99960693 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089691 eV (relative to internal zero) + | Occupation number: 0.75695385 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725313 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725901 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97093106 Ha -13298366.08245096 eV + | XC energy correction : -34227.77905784 Ha -931385.25652383 eV + | XC potential correction : 44477.64650783 Ha 1210298.34077955 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67765501 Ha 25950.88935945 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456765 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253376 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710141 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868881 Ha -22852355.50166906 eV + + Derived energy quantities: + | Kinetic energy : 852309.80347309 Ha 23192529.77542579 eV + | Electrostatic energy : -1657890.65276836 Ha -45113500.01143572 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281163 Ha -2.25341911 eV + | Sum of eigenvalues per atom : -26229.51890030 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.892134 s + Time summed over all CPUs for getting density from density matrix: real work 18142.487 s, elapsed 19885.411 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2796E-05 + | Change of sum of eigenvalues : 0.8130E-02 eV + | Change of total energy : 0.1267E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.276 s 119.241 s + | Charge density update : 43.572 s 43.574 s + | Density mixing & preconditioning : 7.871 s 7.826 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.757 s 24.759 s + | Solution of K.-S. eqns. : 34.237 s 34.241 s + | Total energy evaluation : 0.010 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240614, Time : 024020.573 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999758 + | Charge integration error : -0.0000000242 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.453329E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.453185E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128397 eV/Angstrom + | Dipole correction potential jump : -0.13737474 eV + Time summed over all CPUs for potential: real work 4155.735 s, elapsed 4396.927 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853324 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.992 s, elapsed 12635.614 s + | Time get_set_full_local_matrix_scalapack: 1.955753 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.930 s + Finished solving standard eigenproblem + | Time : 21.706 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308539 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815033 eV (relative to internal zero) + | Occupation number: 1.99960697 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089696 eV (relative to internal zero) + | Occupation number: 0.75694751 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725337 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725928 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97094653 Ha -13298366.08287174 eV + | XC energy correction : -34227.77905846 Ha -931385.25654083 eV + | XC potential correction : 44477.64650876 Ha 1210298.34080496 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67767016 Ha 25950.88977182 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456766 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253376 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710142 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868882 Ha -22852355.50166908 eV + + Derived energy quantities: + | Kinetic energy : 852309.80347439 Ha 23192529.77546094 eV + | Electrostatic energy : -1657890.65276902 Ha -45113500.01145388 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281162 Ha -2.25341876 eV + | Sum of eigenvalues per atom : -26229.51890113 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.817476 s + Time summed over all CPUs for getting density from density matrix: real work 18149.749 s, elapsed 19938.033 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2358E-05 + | Change of sum of eigenvalues : -0.4208E-03 eV + | Change of total energy : 0.0000E+00 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.549 s 119.514 s + | Charge density & force component update : 43.617 s 43.620 s + | Density mixing : 7.870 s 7.823 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Hartree pot. SCF incomplete forces : 18.248 s 18.249 s + | Integration : 24.782 s 24.783 s + | Solution of K.-S. eqns. : 34.439 s 34.445 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.466 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 293.787 MB (on task 506 after allocating d_wave) + | Average: 273.758 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240614, Time : 024220.136 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000175 + | Charge integration error : 0.0000000175 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.483152E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.483649E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128395 eV/Angstrom + | Dipole correction potential jump : -0.13737327 eV + Time summed over all CPUs for potential: real work 12438.989 s, elapsed 13212.222 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853324 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.127 s, elapsed 12620.738 s + | Time get_set_full_local_matrix_scalapack: 1.968798 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.909 s + Finished solving standard eigenproblem + | Time : 21.566 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308636 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815015 eV (relative to internal zero) + | Occupation number: 1.99960672 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089788 eV (relative to internal zero) + | Occupation number: 0.75694359 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725227 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02725813 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97148134 Ha -13298366.09742481 eV + | XC energy correction : -34227.77906250 Ha -931385.25665061 eV + | XC potential correction : 44477.64651412 Ha 1210298.34095082 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67820365 Ha 25950.90428879 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456766 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253378 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710144 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868882 Ha -22852355.50166910 eV + + Derived energy quantities: + | Kinetic energy : 852309.80362186 Ha 23192529.77947384 eV + | Electrostatic energy : -1657890.65291246 Ha -45113500.01535700 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281164 Ha -2.25341933 eV + | Sum of eigenvalues per atom : -26229.51892983 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.772753 s + Time summed over all CPUs for getting density from density matrix: real work 18142.513 s, elapsed 19890.038 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.347 s + | Time get_set_full_local_matrix_scalapack: 1.863598 s + Evaluating density matrix + Finished density matrix calculation + | Time : 78.684 s + | Time get_set_full_local_matrix_scalapack: 1.730101 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.339228E-05 0.127769E+00 0.197456E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166030E-07 -0.117686E-03 0.460006E-02 + Hartree pot. SCF incomplete : 0.298130E-07 -0.395440E-06 0.432568E-05 + Pulay + GGA : 0.356967E-05 -0.124683E+00 -0.198522E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.190598E-06 0.296747E-02 -0.605426E-02 + atom # 2 + Hellmann-Feynman : 0.790346E-01 0.457388E-01 0.146394E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466217E-03 -0.309971E-03 0.515824E-03 + Hartree pot. SCF incomplete : 0.613445E-06 0.998575E-07 0.174395E-05 + Pulay + GGA : -0.755130E-01 -0.437051E-01 -0.146959E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.305600E-02 0.172381E-02 -0.560123E-01 + atom # 3 + Hellmann-Feynman : -0.155055E-04 0.161962E+00 -0.238457E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.530941E-08 0.419775E-04 -0.856435E-06 + Hartree pot. SCF incomplete : 0.842128E-08 0.110528E-05 0.988538E-06 + Pulay + GGA : 0.154119E-04 -0.161952E+00 -0.497407E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.904807E-07 0.539687E-04 -0.735732E-03 + atom # 4 + Hellmann-Feynman : -0.110075E-04 -0.107369E-04 -0.173392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102069E-08 -0.196831E-06 -0.142177E-02 + Hartree pot. SCF incomplete : 0.237032E-08 0.109195E-05 0.616167E-05 + Pulay + GGA : 0.931979E-05 -0.339580E-04 0.146578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.168432E-05 -0.437997E-04 -0.282301E-01 + atom # 5 + Hellmann-Feynman : 0.809369E-01 0.466427E-01 -0.740178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207975E-05 -0.126467E-05 -0.309425E-03 + Hartree pot. SCF incomplete : 0.216230E-06 0.342592E-06 -0.342097E-05 + Pulay + GGA : -0.779287E-01 -0.449404E-01 0.718975E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.300639E-02 0.170142E-02 -0.215158E-01 + atom # 6 + Hellmann-Feynman : -0.645999E-05 0.180443E-01 0.534415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.872844E-08 0.158507E-04 0.113652E-03 + Hartree pot. SCF incomplete : 0.242333E-07 0.142677E-07 -0.106957E-05 + Pulay + GGA : 0.653141E-05 -0.178819E-01 -0.536895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.869311E-07 0.178265E-03 -0.236764E-02 + atom # 7 + Hellmann-Feynman : -0.138600E-04 -0.660644E-04 0.552533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108410E-07 0.407438E-06 0.257716E-03 + Hartree pot. SCF incomplete : 0.323764E-07 0.368630E-06 0.181747E-05 + Pulay + GGA : 0.131866E-04 0.630910E-04 -0.554411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.651936E-06 -0.219732E-05 -0.161825E-02 + atom # 8 + Hellmann-Feynman : 0.360405E-01 0.207303E-01 -0.535561E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817772E-05 0.476620E-05 -0.147940E-03 + Hartree pot. SCF incomplete : 0.339225E-07 0.202509E-06 -0.114568E-05 + Pulay + GGA : -0.359141E-01 -0.206587E-01 0.534088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.134684E-03 0.765627E-04 -0.162146E-02 + atom # 9 + Hellmann-Feynman : -0.143849E-04 0.205834E+00 0.685156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530415E-08 -0.235902E-04 0.400468E-03 + Hartree pot. SCF incomplete : 0.369798E-07 -0.638031E-05 -0.448205E-05 + Pulay + GGA : 0.126388E-04 -0.204621E+00 -0.697127E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.170381E-05 0.118316E-02 -0.115750E-01 + atom # 10 + Hellmann-Feynman : -0.157717E-05 -0.421495E-04 -0.425040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.377593E-08 -0.192803E-06 -0.246284E-03 + Hartree pot. SCF incomplete : 0.136340E-07 -0.138176E-06 0.954489E-06 + Pulay + GGA : 0.103191E-05 0.537790E-04 0.420331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.527853E-06 0.112985E-04 -0.495457E-02 + atom # 11 + Hellmann-Feynman : 0.410448E-01 0.236287E-01 0.105459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318219E-04 -0.194568E-04 -0.140029E-03 + Hartree pot. SCF incomplete : -0.817380E-06 -0.270461E-06 -0.209229E-05 + Pulay + GGA : -0.404472E-01 -0.232610E-01 -0.113585E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.564947E-03 0.347913E-03 -0.826827E-02 + atom # 12 + Hellmann-Feynman : 0.190225E-03 -0.507734E+01 -0.511830E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.304984E-05 0.144949E-01 0.165565E-01 + Hartree pot. SCF incomplete : 0.538082E-07 -0.453337E-05 0.350676E-05 + Pulay + GGA : -0.327721E-03 0.505893E+01 0.520821E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.134392E-03 -0.392307E-02 0.106472E+00 + atom # 13 + Hellmann-Feynman : -0.647348E-04 -0.347159E-03 0.617546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115237E-06 0.461802E-05 0.144899E-02 + Hartree pot. SCF incomplete : 0.461177E-07 -0.162516E-06 -0.412122E-05 + Pulay + GGA : 0.628121E-04 0.279356E-03 -0.626397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.199182E-05 -0.633480E-04 -0.740531E-02 + atom # 14 + Hellmann-Feynman : -0.576339E-01 -0.338627E-01 -0.245640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139857E-04 0.472500E-05 -0.141719E-01 + Hartree pot. SCF incomplete : -0.183279E-05 -0.444065E-05 -0.717646E-05 + Pulay + GGA : 0.563098E-01 0.330802E-01 0.252106E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : -0.133994E-02 -0.782163E-03 0.504831E-01 + atom # 15 + Hellmann-Feynman : -0.100760E+00 0.104527E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194587E-03 -0.247512E-03 0.489536E-02 + Hartree pot. SCF incomplete : -0.127676E-05 0.116222E-05 0.476606E-05 + Pulay + GGA : 0.968413E-01 -0.997175E-01 -0.199512E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.372538E-02 0.456356E-02 -0.430267E-02 + atom # 16 + Hellmann-Feynman : -0.278311E-05 0.119302E+00 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369211E-07 -0.711925E-03 -0.931063E-03 + Hartree pot. SCF incomplete : 0.408105E-08 0.792482E-06 0.878774E-06 + Pulay + GGA : 0.229171E-05 -0.113340E+00 -0.144947E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.450402E-06 0.525032E-02 -0.608855E-01 + atom # 17 + Hellmann-Feynman : -0.762857E-01 -0.322687E-01 -0.538238E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101500E-04 0.191269E-04 0.431784E-04 + Hartree pot. SCF incomplete : -0.273180E-06 -0.447790E-06 0.195225E-05 + Pulay + GGA : 0.762941E-01 0.324574E-01 0.528374E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : 0.182612E-04 0.207390E-03 -0.941322E-03 + atom # 18 + Hellmann-Feynman : -0.518951E-01 0.535932E-01 -0.183274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673133E-05 0.193444E-04 -0.143780E-02 + Hartree pot. SCF incomplete : -0.707706E-06 0.296715E-06 0.543027E-05 + Pulay + GGA : 0.500594E-01 -0.506147E-01 0.152510E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.184314E-02 0.299814E-02 -0.321962E-01 + atom # 19 + Hellmann-Feynman : -0.763862E-05 0.168683E-02 -0.679730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312832E-08 0.201700E-04 -0.298356E-03 + Hartree pot. SCF incomplete : 0.426338E-08 -0.560937E-06 -0.342043E-05 + Pulay + GGA : 0.724222E-05 -0.696679E-03 0.660719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.389006E-06 0.100976E-02 -0.193133E-01 + atom # 20 + Hellmann-Feynman : -0.570959E-01 -0.730278E-01 0.497435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758636E-05 -0.145504E-05 0.115697E-03 + Hartree pot. SCF incomplete : -0.215296E-06 0.864665E-06 -0.125948E-05 + Pulay + GGA : 0.569564E-01 0.734182E-01 -0.499606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.132170E-03 0.389783E-03 -0.205675E-02 + atom # 21 + Hellmann-Feynman : -0.250406E-01 0.167982E-01 0.481837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107197E-05 -0.134550E-05 0.211570E-03 + Hartree pot. SCF incomplete : -0.414700E-06 0.666276E-06 0.156926E-05 + Pulay + GGA : 0.247310E-01 -0.166675E-01 -0.483309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.309004E-03 0.130021E-03 -0.125842E-02 + atom # 22 + Hellmann-Feynman : -0.726491E-06 -0.486089E-01 -0.512389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289460E-08 -0.110048E-04 -0.136990E-03 + Hartree pot. SCF incomplete : 0.789444E-08 0.952988E-06 -0.157472E-05 + Pulay + GGA : -0.485576E-07 0.488323E-01 0.510603E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.764260E-06 0.213356E-03 -0.192411E-02 + atom # 23 + Hellmann-Feynman : 0.791588E-01 0.205505E-01 0.803350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.342228E-04 -0.442457E-04 0.420788E-03 + Hartree pot. SCF incomplete : -0.948537E-06 -0.550402E-05 -0.580214E-05 + Pulay + GGA : -0.792365E-01 -0.199215E-01 -0.811865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.444903E-04 0.579194E-03 -0.809979E-02 + atom # 24 + Hellmann-Feynman : 0.481553E-01 -0.422692E-01 -0.502103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334968E-04 -0.321599E-05 -0.242588E-03 + Hartree pot. SCF incomplete : -0.524880E-07 0.206731E-05 0.167493E-05 + Pulay + GGA : -0.486485E-01 0.428524E-01 0.498274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.459702E-03 0.582039E-03 -0.406990E-02 + atom # 25 + Hellmann-Feynman : 0.733891E-05 -0.755249E-01 0.555809E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165397E-07 -0.227331E-04 -0.156672E-03 + Hartree pot. SCF incomplete : -0.264558E-07 -0.288281E-05 -0.755637E-05 + Pulay + GGA : -0.857705E-05 0.771945E-01 -0.627321E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.124806E-05 0.164397E-02 -0.731538E-02 + atom # 26 + Hellmann-Feynman : 0.122719E+00 -0.338202E+00 -0.145883E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163971E-02 -0.916461E-03 0.409700E-02 + Hartree pot. SCF incomplete : -0.194790E-05 -0.282984E-05 0.588701E-05 + Pulay + GGA : -0.123352E+00 0.337624E+00 0.146636E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : 0.100431E-02 -0.149703E-02 0.793966E-01 + atom # 27 + Hellmann-Feynman : -0.854294E-01 0.285140E+00 0.281588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165968E-03 0.102425E-03 0.211388E-02 + Hartree pot. SCF incomplete : -0.501663E-06 -0.805397E-05 -0.626376E-05 + Pulay + GGA : 0.866719E-01 -0.288098E+00 -0.289788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.140796E-02 -0.286427E-02 -0.609182E-02 + atom # 28 + Hellmann-Feynman : 0.519031E-04 -0.935840E+00 -0.122980E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145085E-05 0.953989E-03 -0.428210E-02 + Hartree pot. SCF incomplete : 0.259198E-07 -0.392936E-05 -0.488231E-05 + Pulay + GGA : -0.200243E-04 0.922931E+00 0.129863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.333556E-04 -0.119594E-01 0.645440E-01 + atom # 29 + Hellmann-Feynman : 0.143218E-01 0.247646E-01 0.192788E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218667E-03 -0.500318E-04 0.532939E-02 + Hartree pot. SCF incomplete : 0.808025E-07 0.588019E-07 0.515965E-05 + Pulay + GGA : -0.141435E-01 -0.240850E-01 -0.193600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.397047E-03 0.629677E-03 -0.278354E-02 + atom # 30 + Hellmann-Feynman : -0.358072E-01 0.146276E+00 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.501470E-04 -0.740170E-03 -0.195412E-02 + Hartree pot. SCF incomplete : -0.507044E-06 -0.361504E-06 0.390813E-05 + Pulay + GGA : 0.337742E-01 -0.140983E+00 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.198334E-02 0.455267E-02 -0.667892E-01 + atom # 31 + Hellmann-Feynman : 0.732273E-01 -0.263648E-01 -0.947502E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.694792E-05 0.435895E-05 0.609471E-04 + Hartree pot. SCF incomplete : 0.155479E-06 0.540489E-06 0.801944E-06 + Pulay + GGA : -0.734143E-01 0.264438E-01 0.936893E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.179899E-03 0.839936E-04 -0.999195E-03 + atom # 32 + Hellmann-Feynman : -0.295483E-01 0.396557E-01 -0.210887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242197E-04 0.117300E-04 -0.142129E-02 + Hartree pot. SCF incomplete : -0.390443E-06 0.464675E-06 0.229209E-05 + Pulay + GGA : 0.279938E-01 -0.388720E-01 0.181056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.157907E-02 0.795932E-03 -0.312494E-01 + atom # 33 + Hellmann-Feynman : -0.947877E-02 0.742362E-01 -0.708674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220055E-05 -0.400471E-05 -0.286935E-03 + Hartree pot. SCF incomplete : -0.469147E-06 0.840192E-07 -0.247774E-05 + Pulay + GGA : 0.105990E-01 -0.727897E-01 0.690765E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.112196E-02 0.144257E-02 -0.181990E-01 + atom # 34 + Hellmann-Feynman : 0.432287E-01 0.181877E-01 0.537785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323643E-06 0.193269E-04 0.842451E-04 + Hartree pot. SCF incomplete : -0.119410E-06 -0.532107E-06 -0.100097E-05 + Pulay + GGA : -0.437742E-01 -0.180250E-01 -0.538857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.545952E-03 0.181501E-03 -0.988446E-03 + atom # 35 + Hellmann-Feynman : 0.127226E-01 -0.114768E-01 0.442995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511340E-05 -0.179438E-04 0.181234E-03 + Hartree pot. SCF incomplete : 0.256517E-06 0.687661E-06 0.156643E-05 + Pulay + GGA : -0.125608E-01 0.117675E-01 -0.444113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.156912E-03 0.273407E-03 -0.935445E-03 + atom # 36 + Hellmann-Feynman : -0.470362E-01 0.508636E-01 -0.462971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112532E-05 -0.148931E-05 -0.122702E-03 + Hartree pot. SCF incomplete : -0.721306E-06 0.404468E-06 -0.790515E-06 + Pulay + GGA : 0.469312E-01 -0.507133E-01 0.462293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.106860E-03 0.149202E-03 -0.802313E-03 + atom # 37 + Hellmann-Feynman : 0.700681E-01 -0.111792E+00 0.610681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232029E-04 -0.291298E-05 0.253953E-03 + Hartree pot. SCF incomplete : -0.801548E-05 0.974722E-06 0.329268E-05 + Pulay + GGA : -0.709388E-01 0.112224E+00 -0.616999E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.855529E-03 0.430463E-03 -0.606057E-02 + atom # 38 + Hellmann-Feynman : -0.128077E-01 0.623441E-01 -0.476301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516424E-05 -0.100064E-04 -0.224815E-03 + Hartree pot. SCF incomplete : 0.201063E-05 0.384190E-06 -0.238166E-05 + Pulay + GGA : 0.128370E-01 -0.618028E-01 0.474166E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : 0.364091E-04 0.531684E-03 -0.236203E-02 + atom # 39 + Hellmann-Feynman : -0.114202E+00 0.633196E-01 0.114691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104040E-04 0.586091E-06 -0.122066E-03 + Hartree pot. SCF incomplete : -0.835014E-06 -0.285385E-05 -0.115905E-04 + Pulay + GGA : 0.114108E+00 -0.623003E-01 -0.119088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.106000E-03 0.101700E-02 -0.453102E-02 + atom # 40 + Hellmann-Feynman : 0.176228E-01 -0.108201E+00 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331420E-04 -0.212086E-03 0.610790E-02 + Hartree pot. SCF incomplete : -0.164751E-05 0.876742E-07 0.542216E-05 + Pulay + GGA : -0.160256E-01 0.107045E+00 0.143015E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.156238E-02 -0.136856E-02 0.823553E-01 + atom # 41 + Hellmann-Feynman : 0.665755E-01 -0.168524E+00 0.260466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192068E-04 0.274578E-04 0.179196E-02 + Hartree pot. SCF incomplete : -0.789830E-05 0.479014E-05 -0.690878E-05 + Pulay + GGA : -0.660703E-01 0.168157E+00 -0.271930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.478052E-03 -0.334064E-03 -0.967912E-02 + atom # 42 + Hellmann-Feynman : 0.262677E-01 -0.102939E+00 -0.211993E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890040E-03 0.671281E-03 -0.693774E-02 + Hartree pot. SCF incomplete : 0.114588E-05 -0.181732E-05 0.375820E-06 + Pulay + GGA : -0.260131E-01 0.983464E-01 0.218151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.114573E-02 -0.392301E-02 0.546485E-01 + atom # 43 + Hellmann-Feynman : 0.284387E-01 0.236894E-03 0.192795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823565E-04 0.186070E-03 0.532933E-02 + Hartree pot. SCF incomplete : 0.329826E-06 0.526836E-06 0.537930E-05 + Pulay + GGA : -0.277579E-01 -0.427566E-03 -0.193606E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.763473E-03 -0.407452E-05 -0.277751E-02 + atom # 44 + Hellmann-Feynman : 0.565532E-01 0.327671E-01 0.142855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205311E-03 -0.159392E-03 -0.295243E-02 + Hartree pot. SCF incomplete : -0.471774E-06 0.282536E-07 0.432628E-05 + Pulay + GGA : -0.546896E-01 -0.316914E-01 -0.143530E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.165782E-02 0.916350E-03 -0.704994E-01 + atom # 45 + Hellmann-Feynman : 0.137857E-01 0.766320E-01 -0.947010E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.701389E-05 0.484555E-05 0.610834E-04 + Hartree pot. SCF incomplete : 0.426907E-06 0.406028E-06 -0.394168E-06 + Pulay + GGA : -0.138120E-01 -0.768365E-01 0.936414E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.188455E-04 -0.199317E-03 -0.998881E-03 + atom # 46 + Hellmann-Feynman : -0.305835E-01 -0.176562E-01 -0.191576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.369258E-07 -0.188760E-06 -0.140484E-02 + Hartree pot. SCF incomplete : -0.600931E-06 -0.484951E-06 0.179141E-05 + Pulay + GGA : 0.283981E-01 0.163515E-01 0.164672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.218606E-02 -0.130543E-02 -0.283069E-01 + atom # 47 + Hellmann-Feynman : 0.254760E-01 0.146464E-01 -0.799465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351816E-05 -0.215314E-05 -0.267519E-03 + Hartree pot. SCF incomplete : 0.717134E-07 0.182770E-06 -0.219451E-05 + Pulay + GGA : -0.240612E-01 -0.138628E-01 0.780153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.141138E-02 0.781636E-03 -0.195820E-01 + atom # 48 + Hellmann-Feynman : 0.373123E-01 0.283653E-01 0.537773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162122E-04 -0.905194E-05 0.846350E-04 + Hartree pot. SCF incomplete : -0.346073E-06 -0.352152E-06 -0.150277E-05 + Pulay + GGA : -0.374482E-01 -0.289147E-01 -0.538839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.120025E-03 -0.558780E-03 -0.982926E-03 + atom # 49 + Hellmann-Feynman : -0.299833E-01 -0.173071E-01 0.446166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134174E-04 -0.699019E-05 0.209952E-03 + Hartree pot. SCF incomplete : -0.196848E-06 -0.372964E-06 0.231055E-05 + Pulay + GGA : 0.301951E-01 0.174298E-01 -0.447266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : 0.198144E-03 0.115264E-03 -0.888127E-03 + atom # 50 + Hellmann-Feynman : 0.113412E+00 0.654811E-01 -0.469893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598903E-05 -0.316141E-05 -0.111725E-03 + Hartree pot. SCF incomplete : 0.524739E-06 -0.701996E-06 -0.610599E-06 + Pulay + GGA : -0.113572E+00 -0.655713E-01 0.468968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.165565E-03 -0.940456E-04 -0.103766E-02 + atom # 51 + Hellmann-Feynman : -0.618619E-01 0.116578E+00 0.610734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.973630E-05 0.229644E-04 0.254724E-03 + Hartree pot. SCF incomplete : -0.403756E-06 -0.425785E-05 0.493744E-05 + Pulay + GGA : 0.617414E-01 -0.117498E+00 -0.617054E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.111186E-03 -0.901153E-03 -0.606057E-02 + atom # 52 + Hellmann-Feynman : 0.398346E-01 0.230425E-01 -0.452688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120373E-04 0.655291E-05 -0.305916E-03 + Hartree pot. SCF incomplete : 0.101468E-06 -0.348447E-06 -0.397884E-05 + Pulay + GGA : -0.399027E-01 -0.230594E-01 0.452317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.559397E-04 -0.106373E-04 -0.680742E-03 + atom # 53 + Hellmann-Feynman : 0.353964E-01 0.204956E-01 0.133380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125478E-04 0.673137E-05 -0.177920E-03 + Hartree pot. SCF incomplete : -0.159501E-06 -0.116028E-06 -0.839950E-05 + Pulay + GGA : -0.359868E-01 -0.208052E-01 -0.136540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.577969E-03 -0.302979E-03 -0.334605E-02 + atom # 54 + Hellmann-Feynman : -0.847550E-01 0.693336E-01 -0.142249E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231385E-03 0.135123E-03 0.608562E-02 + Hartree pot. SCF incomplete : 0.175352E-06 -0.787553E-06 0.445646E-05 + Pulay + GGA : 0.845290E-01 -0.673570E-01 0.143012E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.457189E-03 0.211091E-02 0.823642E-01 + atom # 55 + Hellmann-Feynman : 0.168598E-01 0.963227E-02 0.186636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453356E-04 -0.277690E-04 0.201893E-02 + Hartree pot. SCF incomplete : -0.503244E-07 0.129243E-06 -0.549961E-05 + Pulay + GGA : -0.177595E-01 -0.100894E-01 -0.196554E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.945117E-03 -0.484748E-03 -0.790446E-02 + atom # 56 + Hellmann-Feynman : -0.404830E-01 -0.236318E-01 -0.176522E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516246E-03 0.306513E-03 -0.657902E-02 + Hartree pot. SCF incomplete : -0.988003E-05 -0.329430E-05 -0.943954E-05 + Pulay + GGA : 0.393108E-01 0.229148E-01 0.182624E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.665829E-03 -0.413787E-03 0.544297E-01 + atom # 57 + Hellmann-Feynman : 0.399732E-01 -0.139320E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100737E-03 0.263787E-03 0.489543E-02 + Hartree pot. SCF incomplete : 0.629815E-06 -0.150512E-05 0.348735E-05 + Pulay + GGA : -0.377666E-01 0.133515E+00 -0.199512E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.210651E-02 -0.554197E-02 -0.430383E-02 + atom # 58 + Hellmann-Feynman : 0.108718E+00 -0.103928E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.580677E-03 0.352116E-03 -0.195440E-02 + Hartree pot. SCF incomplete : 0.280256E-06 -0.280683E-07 0.337313E-05 + Pulay + GGA : -0.105154E+00 0.995207E-01 -0.144554E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.298342E-02 -0.405515E-02 -0.667916E-01 + atom # 59 + Hellmann-Feynman : -0.661421E-01 -0.499252E-01 -0.537646E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212174E-04 0.242447E-06 0.431853E-04 + Hartree pot. SCF incomplete : 0.516406E-07 -0.161371E-06 0.590471E-07 + Pulay + GGA : 0.663090E-01 0.498351E-01 0.527816E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.188131E-03 -0.899887E-04 -0.939740E-03 + atom # 60 + Hellmann-Feynman : 0.194509E-01 -0.453993E-01 -0.210971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172593E-05 -0.271105E-04 -0.142118E-02 + Hartree pot. SCF incomplete : 0.832465E-06 -0.110263E-05 0.356629E-05 + Pulay + GGA : -0.195183E-01 0.435999E-01 0.181137E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.683379E-04 -0.182761E-02 -0.312516E-01 + atom # 61 + Hellmann-Feynman : 0.595570E-01 -0.453138E-01 -0.708714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220544E-05 0.391031E-05 -0.286803E-03 + Hartree pot. SCF incomplete : 0.346981E-06 -0.248020E-06 -0.231074E-05 + Pulay + GGA : -0.577181E-01 0.455132E-01 0.690801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.183705E-02 0.203067E-03 -0.182026E-01 + atom # 62 + Hellmann-Feynman : -0.918352E-01 -0.129270E-01 0.497429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265238E-05 0.803917E-05 0.116486E-03 + Hartree pot. SCF incomplete : -0.244682E-06 -0.618194E-06 -0.179578E-05 + Pulay + GGA : 0.921004E-01 0.126118E-01 -0.499598E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.267636E-03 -0.307707E-03 -0.205463E-02 + atom # 63 + Hellmann-Feynman : -0.363159E-02 0.167659E-01 0.442975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182404E-04 0.540296E-05 0.181355E-03 + Hartree pot. SCF incomplete : 0.667208E-07 -0.174328E-06 0.188966E-05 + Pulay + GGA : 0.396424E-02 -0.167729E-01 -0.444093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.314480E-03 -0.175242E-05 -0.935188E-03 + atom # 64 + Hellmann-Feynman : 0.205516E-01 -0.661265E-01 -0.462979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152671E-05 -0.253910E-06 -0.122382E-03 + Hartree pot. SCF incomplete : -0.133661E-06 -0.678426E-06 -0.126038E-05 + Pulay + GGA : -0.204779E-01 0.659624E-01 0.462299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.719898E-04 -0.165004E-03 -0.803826E-03 + atom # 65 + Hellmann-Feynman : 0.573707E-01 0.582314E-01 0.803254E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244838E-04 0.592221E-04 0.422262E-03 + Hartree pot. SCF incomplete : 0.859172E-06 0.494657E-05 -0.319558E-05 + Pulay + GGA : -0.569370E-01 -0.586193E-01 -0.811761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.410022E-03 -0.323725E-03 -0.808778E-02 + atom # 66 + Hellmann-Feynman : 0.475153E-01 -0.422021E-01 -0.476324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.544808E-05 0.104623E-04 -0.223627E-03 + Hartree pot. SCF incomplete : -0.705524E-06 0.328390E-06 -0.203704E-05 + Pulay + GGA : -0.470350E-01 0.419640E-01 0.474200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.474152E-03 -0.227278E-03 -0.234971E-02 + atom # 67 + Hellmann-Feynman : -0.223181E-02 -0.130547E+00 0.114629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552820E-05 -0.714323E-05 -0.121566E-03 + Hartree pot. SCF incomplete : -0.732001E-06 0.150725E-05 -0.837397E-05 + Pulay + GGA : 0.303107E-02 0.129955E+00 -0.119026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.792998E-03 -0.597117E-03 -0.452699E-02 + atom # 68 + Hellmann-Feynman : -0.231726E+00 0.274877E+00 -0.145875E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404679E-04 0.193678E-02 0.405344E-02 + Hartree pot. SCF incomplete : -0.158933E-05 0.107211E-05 0.370102E-05 + Pulay + GGA : 0.230905E+00 -0.275032E+00 0.146628E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : -0.782147E-03 0.178213E-02 0.793684E-01 + atom # 69 + Hellmann-Feynman : -0.112786E+00 0.141960E+00 0.260407E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189116E-04 -0.304650E-04 0.179275E-02 + Hartree pot. SCF incomplete : 0.760538E-05 -0.489116E-05 -0.486434E-05 + Pulay + GGA : 0.112614E+00 -0.141278E+00 -0.271853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.145497E-03 0.646105E-03 -0.965816E-02 + atom # 70 + Hellmann-Feynman : -0.757712E-01 0.738301E-01 -0.211989E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100448E-02 0.467455E-03 -0.694985E-02 + Hartree pot. SCF incomplete : 0.323821E-06 0.410635E-05 -0.484018E-06 + Pulay + GGA : 0.718972E-01 -0.714201E-01 0.218145E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.286920E-02 0.288155E-02 0.546098E-01 + atom # 71 + Hellmann-Feynman : 0.110539E+00 -0.636393E-01 0.197453E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856713E-04 0.304633E-04 0.460029E-02 + Hartree pot. SCF incomplete : -0.251890E-06 0.823260E-07 0.341159E-05 + Pulay + GGA : -0.107863E+00 0.620911E-01 -0.198519E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.259018E-02 -0.151757E-02 -0.605786E-02 + atom # 72 + Hellmann-Feynman : 0.103234E+00 -0.595282E-01 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581612E-03 0.294879E-03 -0.930930E-03 + Hartree pot. SCF incomplete : 0.134536E-05 -0.213639E-06 0.228872E-06 + Pulay + GGA : -0.980758E-01 0.565431E-01 -0.144947E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.457814E-02 -0.269036E-02 -0.608872E-01 + atom # 73 + Hellmann-Feynman : 0.140278E+00 -0.810291E-01 -0.234937E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357844E-04 -0.200437E-04 -0.896917E-06 + Hartree pot. SCF incomplete : 0.125230E-05 -0.349939E-06 0.145747E-06 + Pulay + GGA : -0.140267E+00 0.810210E-01 -0.498441E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.471964E-04 -0.284542E-04 -0.734129E-03 + atom # 74 + Hellmann-Feynman : 0.204843E-01 -0.717458E-01 -0.183190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135693E-04 -0.157518E-04 -0.143765E-02 + Hartree pot. SCF incomplete : 0.291882E-06 -0.548238E-06 0.552156E-05 + Pulay + GGA : -0.187855E-01 0.686023E-01 0.152428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.171264E-02 -0.315982E-02 -0.321933E-01 + atom # 75 + Hellmann-Feynman : 0.141245E-02 -0.870879E-03 -0.679760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173619E-04 -0.100906E-04 -0.298161E-03 + Hartree pot. SCF incomplete : 0.482594E-06 0.377273E-06 -0.249233E-05 + Pulay + GGA : -0.528649E-03 0.326760E-03 0.660747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.901648E-03 -0.553832E-03 -0.193137E-01 + atom # 76 + Hellmann-Feynman : 0.156605E-01 -0.906057E-02 0.534483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133500E-04 -0.726066E-05 0.113976E-03 + Hartree pot. SCF incomplete : 0.465665E-08 0.195216E-07 -0.174364E-05 + Pulay + GGA : -0.155205E-01 0.898324E-02 -0.536968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.153366E-03 -0.845698E-04 -0.237244E-02 + atom # 77 + Hellmann-Feynman : 0.208881E-02 -0.300738E-01 0.481811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.871159E-06 0.254363E-05 0.211918E-03 + Hartree pot. SCF incomplete : 0.268499E-06 -0.128227E-05 0.244940E-05 + Pulay + GGA : -0.212983E-02 0.297397E-01 -0.483281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.416160E-04 -0.332865E-03 -0.125578E-02 + atom # 78 + Hellmann-Feynman : -0.421763E-01 0.243648E-01 -0.512418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927149E-05 0.544826E-05 -0.136653E-03 + Hartree pot. SCF incomplete : 0.125224E-06 -0.207529E-06 -0.154170E-05 + Pulay + GGA : 0.423690E-01 -0.244767E-01 0.510631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.183617E-03 -0.106637E-03 -0.192463E-02 + atom # 79 + Hellmann-Feynman : 0.178455E+00 -0.103127E+00 0.685071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209313E-04 0.167889E-04 0.402879E-03 + Hartree pot. SCF incomplete : -0.112499E-05 0.497812E-05 -0.289590E-05 + Pulay + GGA : -0.177433E+00 0.102504E+00 -0.697029E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.100046E-02 -0.601746E-03 -0.115586E-01 + atom # 80 + Hellmann-Feynman : -0.125264E-01 0.629237E-01 -0.502142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144190E-04 0.317900E-04 -0.240817E-03 + Hartree pot. SCF incomplete : -0.536471E-06 -0.142554E-05 0.156661E-05 + Pulay + GGA : 0.127789E-01 -0.636432E-01 0.498311E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.266330E-03 -0.689129E-03 -0.407019E-02 + atom # 81 + Hellmann-Feynman : -0.654096E-01 0.377803E-01 0.554712E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196682E-04 0.122381E-04 -0.154545E-03 + Hartree pot. SCF incomplete : -0.156467E-05 0.244778E-05 -0.503843E-05 + Pulay + GGA : 0.668393E-01 -0.386130E-01 -0.626177E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.140848E-02 -0.818064E-03 -0.730599E-02 + atom # 82 + Hellmann-Feynman : -0.439739E+01 0.253840E+01 -0.511954E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125461E-01 -0.721532E-02 0.165901E-01 + Hartree pot. SCF incomplete : -0.299530E-05 0.240474E-05 0.244735E-05 + Pulay + GGA : 0.438152E+01 -0.252924E+01 0.520944E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.332401E-02 0.194129E-02 0.106493E+00 + atom # 83 + Hellmann-Feynman : 0.204697E+00 -0.216574E+00 0.281112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171576E-03 0.104152E-03 0.211043E-02 + Hartree pot. SCF incomplete : 0.272649E-06 0.791359E-05 -0.386118E-05 + Pulay + GGA : -0.206761E+00 0.219105E+00 -0.289246E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.189231E-02 0.264294E-02 -0.602744E-02 + atom # 84 + Hellmann-Feynman : -0.810133E+00 0.467624E+00 -0.122963E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.811666E-03 -0.445252E-03 -0.429315E-02 + Hartree pot. SCF incomplete : -0.126535E-05 0.217135E-05 -0.616010E-05 + Pulay + GGA : 0.798862E+00 -0.461217E+00 0.129850E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.104603E-01 0.596348E-02 0.645718E-01 + atom # 85 + Hellmann-Feynman : 0.141012E+00 0.815155E-01 0.195243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308441E-03 -0.196912E-03 0.485311E-02 + Hartree pot. SCF incomplete : 0.673109E-06 0.487436E-06 0.455191E-05 + Pulay + GGA : -0.134823E+00 -0.779469E-01 -0.196373E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.588159E-02 0.337219E-02 -0.644834E-02 + atom # 86 + Hellmann-Feynman : 0.156469E+00 -0.226592E-01 0.144634E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683360E-03 -0.192836E-03 -0.125464E-02 + Hartree pot. SCF incomplete : 0.394952E-06 0.660176E-07 0.200343E-05 + Pulay + GGA : -0.149769E+00 0.221269E-01 -0.145245E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.601733E-02 -0.725083E-03 -0.622857E-01 + atom # 87 + Hellmann-Feynman : -0.225745E-01 -0.130446E-01 -0.360493E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270456E-04 0.160937E-04 0.371080E-04 + Hartree pot. SCF incomplete : 0.334940E-06 0.790309E-07 0.162735E-05 + Pulay + GGA : 0.227237E-01 0.131289E-01 0.349100E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.176607E-03 0.100527E-03 -0.110060E-02 + atom # 88 + Hellmann-Feynman : 0.723497E-01 0.181166E-01 -0.183269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202859E-04 -0.410701E-05 -0.143779E-02 + Hartree pot. SCF incomplete : 0.289192E-06 0.117118E-05 0.572163E-05 + Pulay + GGA : -0.688162E-01 -0.180803E-01 0.152505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.355411E-02 0.333125E-04 -0.321960E-01 + atom # 89 + Hellmann-Feynman : 0.586150E-01 -0.185654E-01 -0.684461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297654E-04 0.137125E-04 -0.295014E-03 + Hartree pot. SCF incomplete : 0.458299E-06 0.290014E-06 -0.263914E-05 + Pulay + GGA : -0.569904E-01 0.176545E-01 0.667832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.165479E-02 -0.896986E-03 -0.169264E-01 + atom # 90 + Hellmann-Feynman : -0.910328E-01 -0.525951E-01 0.510172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.732507E-05 0.416604E-05 0.125482E-03 + Hartree pot. SCF incomplete : 0.136407E-06 0.306873E-06 -0.180737E-05 + Pulay + GGA : 0.916821E-01 0.529697E-01 -0.512500E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.656779E-03 0.379053E-03 -0.220384E-02 + atom # 91 + Hellmann-Feynman : 0.270555E-01 0.132383E-01 0.481823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183073E-05 0.303804E-06 0.211617E-03 + Hartree pot. SCF incomplete : 0.336001E-06 0.485034E-06 0.156931E-05 + Pulay + GGA : -0.267864E-01 -0.130382E-01 -0.483293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.267605E-03 0.200894E-03 -0.125696E-02 + atom # 92 + Hellmann-Feynman : -0.160668E-01 -0.775098E-01 -0.488512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.595785E-05 0.748582E-05 -0.121341E-03 + Hartree pot. SCF incomplete : -0.417804E-07 0.355270E-06 -0.127691E-05 + Pulay + GGA : 0.164670E-01 0.776807E-01 0.487348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.394174E-03 0.178739E-03 -0.128715E-02 + atom # 93 + Hellmann-Feynman : 0.466043E-01 0.267192E-01 0.826345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391515E-04 -0.252927E-04 0.333113E-03 + Hartree pot. SCF incomplete : -0.181957E-05 -0.305865E-05 -0.298648E-05 + Pulay + GGA : -0.463988E-01 -0.265671E-01 -0.836087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.164533E-03 0.123745E-03 -0.941194E-02 + atom # 94 + Hellmann-Feynman : -0.607507E-01 -0.205791E-01 -0.502121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189417E-04 -0.285434E-04 -0.242320E-03 + Hartree pot. SCF incomplete : -0.341239E-06 0.222330E-06 0.115271E-05 + Pulay + GGA : 0.614966E-01 0.207290E-01 0.498286E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.726610E-03 0.121526E-03 -0.407563E-02 + atom # 95 + Hellmann-Feynman : 0.515527E-02 -0.362957E-01 0.148517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.762363E-05 -0.620233E-05 -0.169339E-03 + Hartree pot. SCF incomplete : -0.264806E-06 -0.119848E-05 -0.293967E-05 + Pulay + GGA : -0.444473E-02 0.364353E-01 -0.153710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.717895E-03 0.132201E-03 -0.536553E-02 + atom # 96 + Hellmann-Feynman : -0.101490E+01 -0.585399E+00 -0.138215E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456673E-02 -0.258431E-02 0.577041E-02 + Hartree pot. SCF incomplete : -0.654096E-06 -0.268638E-05 0.530871E-05 + Pulay + GGA : 0.104054E+01 0.600059E+00 0.138802E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.210715E-01 0.120730E-01 0.644743E-01 + atom # 97 + Hellmann-Feynman : 0.289995E+00 -0.691202E-01 0.281526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551275E-05 -0.197283E-03 0.210332E-02 + Hartree pot. SCF incomplete : -0.295682E-05 -0.795117E-07 -0.508277E-05 + Pulay + GGA : -0.293228E+00 0.695841E-01 -0.289720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.323110E-02 0.266594E-03 -0.609538E-02 + atom # 98 + Hellmann-Feynman : -0.243519E+00 -0.326952E-01 -0.201231E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.838877E-03 -0.147476E-02 -0.829319E-02 + Hartree pot. SCF incomplete : -0.533554E-06 -0.321180E-05 -0.289225E-05 + Pulay + GGA : 0.245291E+00 0.342380E-01 0.207016E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.931950E-03 0.648507E-04 0.495623E-01 + atom # 99 + Hellmann-Feynman : 0.100743E+00 0.104533E+00 0.198590E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194644E-03 -0.247489E-03 0.489532E-02 + Hartree pot. SCF incomplete : 0.128808E-05 0.115142E-05 0.476438E-05 + Pulay + GGA : -0.968251E-01 -0.997232E-01 -0.199510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.372457E-02 0.456313E-02 -0.430255E-02 + atom # 100 + Hellmann-Feynman : 0.585191E-01 0.147015E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.473199E-03 -0.556278E-03 -0.125461E-02 + Hartree pot. SCF incomplete : 0.481168E-06 0.229252E-06 0.265916E-05 + Pulay + GGA : -0.556315E-01 -0.140942E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.241491E-02 0.551755E-02 -0.622906E-01 + atom # 101 + Hellmann-Feynman : 0.762859E-01 -0.322614E-01 -0.538184E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101392E-04 0.191360E-04 0.431664E-04 + Hartree pot. SCF incomplete : 0.280189E-06 -0.449367E-06 0.197185E-05 + Pulay + GGA : -0.762945E-01 0.324499E-01 0.528329E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : -0.184634E-04 0.207176E-03 -0.940347E-03 + atom # 102 + Hellmann-Feynman : 0.518567E-01 0.535819E-01 -0.183250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672914E-05 0.193436E-04 -0.143780E-02 + Hartree pot. SCF incomplete : 0.728372E-06 0.279660E-06 0.541891E-05 + Pulay + GGA : -0.500223E-01 -0.506041E-01 0.152487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.184186E-02 0.299740E-02 -0.321953E-01 + atom # 103 + Hellmann-Feynman : 0.132681E-01 0.600410E-01 -0.684490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267242E-04 0.188156E-04 -0.295158E-03 + Hartree pot. SCF incomplete : 0.563666E-06 -0.570994E-06 -0.258380E-05 + Pulay + GGA : -0.132163E-01 -0.582255E-01 0.667858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.791674E-04 0.183382E-02 -0.169297E-01 + atom # 104 + Hellmann-Feynman : 0.571072E-01 -0.730236E-01 0.497436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758737E-05 -0.145183E-05 0.115690E-03 + Hartree pot. SCF incomplete : 0.210767E-06 0.864329E-06 -0.131142E-05 + Pulay + GGA : -0.569679E-01 0.734144E-01 -0.499607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.131921E-03 0.390143E-03 -0.205650E-02 + atom # 105 + Hellmann-Feynman : 0.250302E-01 0.168116E-01 0.481835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108464E-05 -0.133733E-05 0.211588E-03 + Hartree pot. SCF incomplete : 0.427252E-06 0.641823E-06 0.159172E-05 + Pulay + GGA : -0.247200E-01 -0.166811E-01 -0.483307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.309567E-03 0.129838E-03 -0.125918E-02 + atom # 106 + Hellmann-Feynman : -0.751759E-01 0.248382E-01 -0.488472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345624E-05 -0.955777E-05 -0.121363E-03 + Hartree pot. SCF incomplete : -0.641312E-07 0.986567E-06 -0.121537E-05 + Pulay + GGA : 0.755258E-01 -0.245790E-01 0.487307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.353211E-03 0.250641E-03 -0.128785E-02 + atom # 107 + Hellmann-Feynman : -0.791885E-01 0.205518E-01 0.803350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.342491E-04 -0.443064E-04 0.420850E-03 + Hartree pot. SCF incomplete : 0.116857E-05 -0.561586E-05 -0.578587E-05 + Pulay + GGA : 0.792628E-01 -0.199204E-01 -0.811863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.412269E-04 0.581452E-03 -0.809745E-02 + atom # 108 + Hellmann-Feynman : -0.481655E-01 -0.422653E-01 -0.502096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334851E-04 -0.321154E-05 -0.242581E-03 + Hartree pot. SCF incomplete : 0.361936E-07 0.203988E-05 0.163721E-05 + Pulay + GGA : 0.486570E-01 0.428480E-01 0.498268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.458030E-03 0.581552E-03 -0.406895E-02 + atom # 109 + Hellmann-Feynman : -0.288369E-01 0.225942E-01 0.148563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112342E-05 0.674412E-05 -0.169024E-03 + Hartree pot. SCF incomplete : -0.168716E-05 -0.150813E-06 -0.475737E-05 + Pulay + GGA : 0.292916E-01 -0.220199E-01 -0.153751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.454217E-03 0.580848E-03 -0.536172E-02 + atom # 110 + Hellmann-Feynman : -0.122635E+00 -0.338479E+00 -0.145885E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163893E-02 -0.920211E-03 0.409932E-02 + Hartree pot. SCF incomplete : 0.206496E-05 -0.293581E-05 0.584375E-05 + Pulay + GGA : 0.123181E+00 0.338028E+00 0.146637E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : -0.109067E-02 -0.137441E-02 0.792998E-01 + atom # 111 + Hellmann-Feynman : 0.853705E-01 0.285147E+00 0.281597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166282E-03 0.102242E-03 0.211402E-02 + Hartree pot. SCF incomplete : 0.554671E-06 -0.805530E-05 -0.627317E-05 + Pulay + GGA : -0.866146E-01 -0.288105E+00 -0.289795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.140980E-02 -0.286389E-02 -0.609085E-02 + atom # 112 + Hellmann-Feynman : -0.150069E+00 -0.194777E+00 -0.201263E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170622E-02 0.120107E-04 -0.830666E-02 + Hartree pot. SCF incomplete : 0.135222E-05 -0.254014E-05 -0.317512E-05 + Pulay + GGA : 0.152275E+00 0.195536E+00 0.207053E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.501657E-03 0.768535E-03 0.495982E-01 + atom # 113 + Hellmann-Feynman : -0.157381E-04 0.191066E+00 0.187382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.585695E-08 -0.305086E-03 0.538908E-02 + Hartree pot. SCF incomplete : -0.612703E-08 0.293550E-06 0.613485E-05 + Pulay + GGA : 0.146351E-04 -0.184403E+00 -0.188397E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.110326E-05 0.635800E-02 -0.475618E-02 + atom # 114 + Hellmann-Feynman : 0.358263E-01 0.146285E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501088E-04 -0.740159E-03 -0.195426E-02 + Hartree pot. SCF incomplete : 0.508138E-06 -0.367412E-06 0.388319E-05 + Pulay + GGA : -0.337939E-01 -0.140991E+00 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.198279E-02 0.455281E-02 -0.667895E-01 + atom # 115 + Hellmann-Feynman : 0.428129E-05 0.388050E-01 -0.976784E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100583E-07 -0.885013E-05 0.528682E-04 + Hartree pot. SCF incomplete : 0.447966E-08 0.891807E-06 0.189097E-05 + Pulay + GGA : -0.490046E-05 -0.389962E-01 0.966468E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.604633E-06 -0.199154E-03 -0.976894E-03 + atom # 116 + Hellmann-Feynman : -0.215570E-04 0.126028E+00 -0.212468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.290830E-08 0.376054E-05 -0.143770E-02 + Hartree pot. SCF incomplete : 0.299963E-08 0.632532E-06 0.260915E-05 + Pulay + GGA : 0.192270E-04 -0.122258E+00 0.181771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.232403E-05 0.377448E-02 -0.321324E-01 + atom # 117 + Hellmann-Feynman : 0.949170E-02 0.742499E-01 -0.708676E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220733E-05 -0.400798E-05 -0.286923E-03 + Hartree pot. SCF incomplete : 0.474018E-06 0.644134E-07 -0.248472E-05 + Pulay + GGA : -0.106117E-01 -0.728027E-01 0.690766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.112173E-02 0.144330E-02 -0.181997E-01 + atom # 118 + Hellmann-Feynman : -0.621595E-05 0.827520E-01 0.560570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760101E-09 -0.509755E-05 0.937467E-04 + Hartree pot. SCF incomplete : 0.188245E-07 0.794285E-06 -0.706787E-06 + Pulay + GGA : 0.599025E-05 -0.823126E-01 -0.562006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.206119E-06 0.435094E-03 -0.134295E-02 + atom # 119 + Hellmann-Feynman : -0.135757E-05 -0.881481E-02 0.446835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.529857E-09 -0.826353E-05 0.211379E-03 + Hartree pot. SCF incomplete : 0.206074E-07 0.810512E-06 0.206188E-05 + Pulay + GGA : 0.725550E-07 0.921697E-02 -0.447929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.126493E-05 0.394709E-03 -0.881361E-03 + atom # 120 + Hellmann-Feynman : 0.470397E-01 0.508682E-01 -0.462972E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112378E-05 -0.148246E-05 -0.122693E-03 + Hartree pot. SCF incomplete : 0.706416E-06 0.402426E-06 -0.786944E-06 + Pulay + GGA : -0.469352E-01 -0.507176E-01 0.462293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.106372E-03 0.149480E-03 -0.802423E-03 + atom # 121 + Hellmann-Feynman : -0.162601E-05 -0.112116E+00 0.728120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392551E-07 -0.820439E-04 0.407077E-03 + Hartree pot. SCF incomplete : 0.405372E-07 -0.308321E-05 -0.416451E-05 + Pulay + GGA : 0.914807E-06 0.112048E+00 -0.734497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.709920E-06 -0.153454E-03 -0.597428E-02 + atom # 122 + Hellmann-Feynman : -0.177323E-05 0.196351E-01 -0.489987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143698E-07 -0.164412E-04 -0.245647E-03 + Hartree pot. SCF incomplete : 0.521924E-07 0.484636E-06 -0.142525E-07 + Pulay + GGA : 0.693047E-06 -0.184724E-01 0.486891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.101362E-05 0.114678E-02 -0.334114E-02 + atom # 123 + Hellmann-Feynman : 0.114233E+00 0.633213E-01 0.114691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103938E-04 0.559485E-06 -0.122083E-03 + Hartree pot. SCF incomplete : 0.755679E-06 -0.284047E-05 -0.116794E-04 + Pulay + GGA : -0.114139E+00 -0.623011E-01 -0.119085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.105397E-03 0.101790E-02 -0.452785E-02 + atom # 124 + Hellmann-Feynman : -0.174213E-04 -0.375042E-01 -0.141488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545339E-06 -0.294736E-05 0.660719E-02 + Hartree pot. SCF incomplete : -0.485710E-07 0.168693E-05 0.677869E-05 + Pulay + GGA : 0.190512E-05 0.343517E-01 0.142242E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.161101E-04 -0.315374E-02 0.819564E-01 + atom # 125 + Hellmann-Feynman : 0.712665E-05 -0.108374E+00 0.400019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142618E-06 -0.214140E-03 0.218670E-02 + Hartree pot. SCF incomplete : 0.782306E-07 -0.229059E-05 -0.834077E-05 + Pulay + GGA : -0.920404E-05 0.103224E+00 -0.406692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.214177E-05 -0.536689E-02 -0.449423E-02 + atom # 126 + Hellmann-Feynman : -0.260858E-01 -0.102856E+00 -0.212003E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.888711E-03 0.670852E-03 -0.693774E-02 + Hartree pot. SCF incomplete : -0.104908E-05 -0.190844E-05 0.457222E-07 + Pulay + GGA : 0.259231E-01 0.982623E-01 0.218163E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.105245E-02 -0.392430E-02 0.546588E-01 + atom # 127 + Hellmann-Feynman : 0.552572E-02 0.330229E-02 0.193733E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249614E-05 -0.203308E-04 0.554035E-02 + Hartree pot. SCF incomplete : -0.956307E-07 0.220110E-08 0.547391E-05 + Pulay + GGA : -0.513595E-02 -0.308191E-02 -0.194398E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.387182E-03 0.200054E-03 -0.111216E-02 + atom # 128 + Hellmann-Feynman : 0.873215E-06 0.232874E+00 0.141849E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222987E-07 -0.204823E-03 -0.345237E-02 + Hartree pot. SCF incomplete : -0.166672E-07 0.139698E-05 0.507755E-05 + Pulay + GGA : -0.665845E-06 -0.225663E+00 -0.142550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.213002E-06 0.700772E-02 -0.735137E-01 + atom # 129 + Hellmann-Feynman : -0.182173E+00 -0.105140E+00 -0.946449E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321346E-04 -0.179593E-04 0.632671E-04 + Hartree pot. SCF incomplete : -0.658344E-06 -0.255512E-06 -0.562214E-06 + Pulay + GGA : 0.182328E+00 0.105229E+00 0.937283E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : 0.122824E-03 0.710504E-04 -0.853818E-03 + atom # 130 + Hellmann-Feynman : 0.505106E-01 0.522501E-01 -0.150748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228578E-05 0.420825E-05 -0.143398E-02 + Hartree pot. SCF incomplete : -0.982125E-07 0.249236E-06 0.181148E-05 + Pulay + GGA : -0.482055E-01 -0.509472E-01 0.124989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.230274E-02 0.130739E-02 -0.271910E-01 + atom # 131 + Hellmann-Feynman : 0.894472E-05 -0.441437E-01 -0.770143E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107500E-08 0.541423E-05 -0.292136E-03 + Hartree pot. SCF incomplete : -0.104624E-07 0.500290E-06 -0.246598E-05 + Pulay + GGA : -0.753406E-05 0.441583E-01 0.753971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.139912E-05 0.204760E-04 -0.164666E-01 + atom # 132 + Hellmann-Feynman : -0.890470E-01 -0.513966E-01 0.520128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593927E-05 -0.263848E-05 0.116899E-03 + Hartree pot. SCF incomplete : 0.850728E-06 -0.391303E-06 -0.607211E-06 + Pulay + GGA : 0.892415E-01 0.515115E-01 -0.521661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : 0.189416E-03 0.111950E-03 -0.141632E-02 + atom # 133 + Hellmann-Feynman : 0.130017E-01 0.424768E-02 0.452442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.935002E-05 0.101624E-04 0.213960E-03 + Hartree pot. SCF incomplete : -0.198541E-06 -0.179231E-06 0.216564E-05 + Pulay + GGA : -0.131293E-01 -0.438737E-02 -0.453528E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.118410E-03 -0.129711E-03 -0.869717E-03 + atom # 134 + Hellmann-Feynman : 0.635470E-05 -0.137769E+00 -0.439275E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141342E-07 0.114822E-05 -0.106192E-03 + Hartree pot. SCF incomplete : -0.294744E-08 -0.113985E-05 -0.783307E-06 + Pulay + GGA : -0.774781E-05 0.137973E+00 0.437758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.138192E-05 0.203844E-03 -0.162363E-02 + atom # 135 + Hellmann-Feynman : -0.231336E-01 -0.134043E-01 0.678310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473677E-05 0.522468E-05 0.362970E-03 + Hartree pot. SCF incomplete : 0.172866E-05 0.299967E-05 -0.528883E-05 + Pulay + GGA : 0.230367E-01 0.133558E-01 -0.686823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.903901E-04 -0.402998E-04 -0.815457E-02 + atom # 136 + Hellmann-Feynman : -0.766806E-01 0.584341E-01 -0.520716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128870E-04 0.136976E-04 -0.257636E-03 + Hartree pot. SCF incomplete : 0.131453E-05 -0.130236E-05 -0.285879E-05 + Pulay + GGA : 0.762832E-01 -0.580411E-01 0.518607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.383208E-03 0.405446E-03 -0.237004E-02 + atom # 137 + Hellmann-Feynman : 0.143543E-04 -0.191186E+00 0.156091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365473E-08 -0.247508E-04 -0.121109E-03 + Hartree pot. SCF incomplete : 0.672304E-07 -0.904940E-06 -0.104247E-04 + Pulay + GGA : -0.151787E-04 0.191281E+00 -0.160820E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.760764E-06 0.693881E-04 -0.486072E-02 + atom # 138 + Hellmann-Feynman : -0.393301E-02 -0.245007E-02 -0.143328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112960E-03 0.107837E-03 0.553213E-02 + Hartree pot. SCF incomplete : -0.302421E-06 0.265061E-05 0.868176E-05 + Pulay + GGA : 0.354046E-02 0.222785E-02 0.144101E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.279896E-03 -0.111734E-03 0.829047E-01 + atom # 139 + Hellmann-Feynman : 0.383436E-01 -0.111266E+00 0.249290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.835737E-04 -0.102626E-03 0.209680E-02 + Hartree pot. SCF incomplete : -0.121842E-04 0.824930E-06 -0.619354E-05 + Pulay + GGA : -0.388405E-01 0.110849E+00 -0.260416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.425516E-03 -0.518836E-03 -0.903512E-02 + atom # 140 + Hellmann-Feynman : 0.814163E-04 -0.777550E-01 -0.188077E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.524960E-06 -0.638012E-04 -0.647278E-02 + Hartree pot. SCF incomplete : -0.528084E-07 0.713431E-06 -0.168177E-05 + Pulay + GGA : -0.354460E-04 0.770909E-01 0.194145E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.464425E-04 -0.727129E-03 0.542017E-01 + atom # 141 + Hellmann-Feynman : 0.165291E+00 -0.952706E-01 0.187381E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248170E-03 0.124446E-03 0.538909E-02 + Hartree pot. SCF incomplete : 0.166005E-06 -0.421538E-06 0.536226E-05 + Pulay + GGA : -0.159520E+00 0.919362E-01 -0.188396E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.552354E-02 -0.321040E-02 -0.475464E-02 + atom # 142 + Hellmann-Feynman : 0.201473E+00 -0.116245E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142108E-03 0.409308E-04 -0.345255E-02 + Hartree pot. SCF incomplete : 0.882357E-06 -0.176920E-06 0.524477E-05 + Pulay + GGA : -0.195233E+00 0.112636E+00 -0.142549E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.609810E-02 -0.356821E-02 -0.735209E-01 + atom # 143 + Hellmann-Feynman : 0.336449E-01 -0.194165E-01 -0.976784E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.831585E-05 0.556651E-05 0.527391E-04 + Hartree pot. SCF incomplete : 0.175084E-06 -0.180840E-06 0.255783E-06 + Pulay + GGA : -0.338061E-01 0.195089E-01 0.966502E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.169390E-03 0.978098E-04 -0.975137E-03 + atom # 144 + Hellmann-Feynman : 0.705415E-01 0.176547E-01 -0.150734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263677E-05 -0.423706E-05 -0.143392E-02 + Hartree pot. SCF incomplete : 0.429066E-07 -0.640170E-06 0.267236E-05 + Pulay + GGA : -0.682214E-01 -0.163701E-01 0.124974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.232274E-02 0.127976E-02 -0.271908E-01 + atom # 145 + Hellmann-Feynman : -0.382629E-01 0.220554E-01 -0.770171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.474130E-05 -0.273647E-05 -0.292022E-03 + Hartree pot. SCF incomplete : -0.285412E-06 0.232577E-06 -0.225353E-05 + Pulay + GGA : 0.383038E-01 -0.221113E-01 0.753998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.453353E-04 -0.583798E-04 -0.164674E-01 + atom # 146 + Hellmann-Feynman : 0.717402E-01 -0.413543E-01 0.560563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465514E-05 0.274366E-05 0.939955E-04 + Hartree pot. SCF incomplete : -0.208772E-07 -0.860031E-06 -0.165290E-05 + Pulay + GGA : -0.713610E-01 0.411354E-01 -0.561995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.374498E-03 -0.217080E-03 -0.133976E-02 + atom # 147 + Hellmann-Feynman : 0.102202E-01 0.918944E-02 0.452457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130255E-04 0.378373E-05 0.213919E-03 + Hartree pot. SCF incomplete : 0.236648E-06 -0.104150E-06 0.212481E-05 + Pulay + GGA : -0.104047E-01 -0.923099E-02 -0.453541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.171229E-03 -0.378678E-04 -0.868280E-03 + atom # 148 + Hellmann-Feynman : -0.119383E+00 0.689522E-01 -0.439281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.898801E-06 -0.747948E-06 -0.106079E-03 + Hartree pot. SCF incomplete : -0.597375E-06 -0.547388E-06 -0.109830E-05 + Pulay + GGA : 0.119561E+00 -0.690516E-01 0.437764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : 0.177815E-03 -0.100693E-03 -0.162429E-02 + atom # 149 + Hellmann-Feynman : -0.970971E-01 0.560238E-01 0.728135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.752676E-04 0.433725E-04 0.404995E-03 + Hartree pot. SCF incomplete : -0.149092E-05 0.426701E-05 -0.221127E-05 + Pulay + GGA : 0.970079E-01 -0.559792E-01 -0.734542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.165965E-03 0.922284E-04 -0.600440E-02 + atom # 150 + Hellmann-Feynman : 0.122886E-01 -0.955108E-01 -0.520755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180532E-04 0.468912E-05 -0.258158E-03 + Hartree pot. SCF incomplete : 0.485626E-06 -0.967800E-07 -0.232681E-05 + Pulay + GGA : -0.121656E-01 0.949814E-01 0.518647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.141526E-03 -0.524824E-03 -0.236794E-02 + atom # 151 + Hellmann-Feynman : -0.165575E+00 0.956731E-01 0.156099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222081E-04 0.126287E-04 -0.121666E-03 + Hartree pot. SCF incomplete : -0.151794E-05 0.159194E-05 -0.898618E-05 + Pulay + GGA : 0.165641E+00 -0.957167E-01 -0.160836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.421612E-04 -0.294159E-04 -0.486748E-02 + atom # 152 + Hellmann-Feynman : -0.321834E-01 0.184439E-01 -0.141489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493748E-04 0.665343E-04 0.660897E-02 + Hartree pot. SCF incomplete : 0.245386E-05 0.652309E-06 0.373589E-05 + Pulay + GGA : 0.294454E-01 -0.168674E-01 0.142243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.278488E-02 0.164368E-02 0.819864E-01 + atom # 153 + Hellmann-Feynman : -0.771103E-01 0.887061E-01 0.249337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.490445E-04 0.126471E-03 0.209541E-02 + Hartree pot. SCF incomplete : -0.773382E-05 -0.598006E-05 -0.589391E-05 + Pulay + GGA : 0.764636E-01 -0.889264E-01 -0.260471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.703491E-03 -0.997337E-04 -0.904502E-02 + atom # 154 + Hellmann-Feynman : -0.670251E-01 0.385613E-01 -0.188085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.730519E-04 0.582691E-04 -0.647431E-02 + Hartree pot. SCF incomplete : -0.338713E-05 0.308786E-05 -0.180309E-06 + Pulay + GGA : 0.665293E-01 -0.382782E-01 0.194153E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.572199E-03 0.344377E-03 0.542064E-01 + atom # 155 + Hellmann-Feynman : 0.140760E+00 0.352492E-01 0.198586E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295249E-03 -0.730055E-04 0.489553E-02 + Hartree pot. SCF incomplete : 0.132623E-05 0.505698E-06 0.420748E-05 + Pulay + GGA : -0.134634E+00 -0.342648E-01 -0.199507E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.583233E-02 0.911979E-03 -0.430435E-02 + atom # 156 + Hellmann-Feynman : 0.144532E+00 -0.420401E-01 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.630839E-03 0.265284E-03 -0.195449E-02 + Hartree pot. SCF incomplete : -0.276439E-06 -0.866390E-07 0.330228E-05 + Pulay + GGA : -0.138936E+00 0.411510E-01 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.496528E-02 -0.623933E-03 -0.667909E-01 + atom # 157 + Hellmann-Feynman : 0.101571E-01 0.822052E-01 -0.537572E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109692E-04 -0.175496E-04 0.430795E-04 + Hartree pot. SCF incomplete : -0.927108E-07 -0.536197E-07 0.341533E-06 + Pulay + GGA : -0.999617E-02 -0.823063E-01 0.527739E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.171854E-03 -0.118726E-03 -0.939819E-03 + atom # 158 + Hellmann-Feynman : 0.109087E+00 -0.630030E-01 -0.212438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338378E-05 -0.207742E-05 -0.143758E-02 + Hartree pot. SCF incomplete : 0.924794E-06 -0.644240E-06 0.453168E-05 + Pulay + GGA : -0.105786E+00 0.610535E-01 0.181741E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.330608E-02 -0.195219E-02 -0.321300E-01 + atom # 159 + Hellmann-Feynman : 0.690742E-01 -0.289865E-01 -0.708651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.441458E-05 0.114165E-06 -0.286691E-03 + Hartree pot. SCF incomplete : 0.540917E-06 0.390510E-06 -0.219633E-05 + Pulay + GGA : -0.683546E-01 0.272446E-01 0.690742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.715652E-03 -0.174140E-02 -0.181977E-01 + atom # 160 + Hellmann-Feynman : -0.347306E-01 0.859851E-01 0.497462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508786E-05 -0.606904E-05 0.115933E-03 + Hartree pot. SCF incomplete : -0.254004E-06 -0.100291E-06 -0.298707E-05 + Pulay + GGA : 0.351367E-01 -0.860514E-01 -0.499633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.400748E-03 -0.724811E-04 -0.205859E-02 + atom # 161 + Hellmann-Feynman : -0.761751E-02 0.436190E-02 0.446796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.744561E-05 0.474497E-05 0.211330E-03 + Hartree pot. SCF incomplete : 0.913887E-07 -0.971894E-06 0.232803E-05 + Pulay + GGA : 0.796572E-02 -0.456224E-02 -0.447889E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.340854E-03 -0.196558E-03 -0.879243E-03 + atom # 162 + Hellmann-Feynman : 0.675878E-01 0.152726E-01 -0.462971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.639190E-06 0.149118E-05 -0.122582E-03 + Hartree pot. SCF incomplete : 0.137658E-06 0.157466E-06 -0.135659E-05 + Pulay + GGA : -0.674079E-01 -0.152515E-01 0.462291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.179473E-03 0.227363E-04 -0.803403E-03 + atom # 163 + Hellmann-Feynman : -0.215795E-01 -0.789552E-01 0.803403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587373E-04 -0.766286E-05 0.417359E-03 + Hartree pot. SCF incomplete : -0.106413E-05 0.377848E-05 -0.349102E-05 + Pulay + GGA : 0.221356E-01 0.787447E-01 -0.811933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.496357E-03 -0.214312E-03 -0.811544E-02 + atom # 164 + Hellmann-Feynman : 0.170899E-01 -0.983470E-02 -0.489977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139870E-04 0.804614E-05 -0.245411E-03 + Hartree pot. SCF incomplete : -0.367072E-06 -0.559915E-06 0.911904E-06 + Pulay + GGA : -0.160889E-01 0.925163E-02 0.486879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.986646E-03 -0.575586E-03 -0.334258E-02 + atom # 165 + Hellmann-Feynman : 0.112078E+00 0.671636E-01 0.114645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470029E-05 0.747348E-05 -0.123605E-03 + Hartree pot. SCF incomplete : 0.294872E-06 0.246534E-05 -0.555924E-05 + Pulay + GGA : -0.111166E+00 -0.675666E-01 -0.119049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.917679E-03 -0.393019E-03 -0.453368E-02 + atom # 166 + Hellmann-Feynman : -0.354182E+00 0.631085E-01 -0.145876E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160505E-02 -0.928143E-03 0.406565E-02 + Hartree pot. SCF incomplete : -0.174056E-06 0.262960E-05 0.323179E-05 + Pulay + GGA : 0.353939E+00 -0.623060E-01 0.146629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : -0.184792E-02 -0.123018E-03 0.793408E-01 + atom # 167 + Hellmann-Feynman : -0.939079E-01 0.540473E-01 0.400063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188327E-03 0.108712E-03 0.218006E-02 + Hartree pot. SCF incomplete : -0.681612E-06 0.218508E-05 -0.738331E-05 + Pulay + GGA : 0.893708E-01 -0.514540E-01 -0.406753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.472613E-02 0.270418E-02 -0.451743E-02 + atom # 168 + Hellmann-Feynman : -0.102071E+00 0.286503E-01 -0.211993E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113663E-03 -0.107306E-02 -0.693170E-02 + Hartree pot. SCF incomplete : 0.356179E-06 0.157401E-05 -0.271149E-05 + Pulay + GGA : 0.980790E-01 -0.265397E-01 0.218148E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.387792E-02 0.103909E-02 0.546203E-01 + atom # 169 + Hellmann-Feynman : 0.785367E-01 -0.219299E-01 0.191497E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281970E-03 -0.259518E-03 0.524360E-02 + Hartree pot. SCF incomplete : 0.575870E-06 0.333038E-06 0.531355E-05 + Pulay + GGA : -0.750255E-01 0.221430E-01 -0.192507E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.322986E-02 -0.460480E-04 -0.484938E-02 + atom # 170 + Hellmann-Feynman : 0.166535E+00 0.822126E-02 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357700E-03 -0.759461E-04 -0.272729E-02 + Hartree pot. SCF incomplete : 0.190190E-06 -0.223307E-06 0.382830E-05 + Pulay + GGA : -0.161011E+00 -0.733520E-02 -0.142998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.516655E-02 0.809888E-03 -0.734355E-01 + atom # 171 + Hellmann-Feynman : -0.949628E-03 -0.843156E-01 -0.155210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672254E-06 0.522097E-05 0.381444E-04 + Hartree pot. SCF incomplete : -0.157278E-06 0.349334E-06 0.743345E-06 + Pulay + GGA : 0.106826E-02 0.846167E-01 0.154723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.119148E-03 0.306678E-03 -0.448228E-03 + atom # 172 + Hellmann-Feynman : 0.490999E-01 0.581408E-02 -0.210973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224712E-04 0.149406E-04 -0.142117E-02 + Hartree pot. SCF incomplete : 0.358566E-06 0.468440E-06 0.376787E-05 + Pulay + GGA : -0.476081E-01 -0.492326E-02 0.181138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.151456E-02 0.906221E-03 -0.312517E-01 + atom # 173 + Hellmann-Feynman : -0.724867E-02 -0.295350E-01 -0.675647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391793E-05 0.284187E-05 -0.285729E-03 + Hartree pot. SCF incomplete : -0.454821E-06 0.293190E-06 -0.180233E-05 + Pulay + GGA : 0.696608E-02 0.280619E-01 0.660847E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.279122E-03 -0.147003E-02 -0.150878E-01 + atom # 174 + Hellmann-Feynman : 0.802964E-02 -0.607212E-01 0.427877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.439190E-05 0.250456E-05 0.111337E-03 + Hartree pot. SCF incomplete : -0.356556E-06 0.472336E-06 -0.210530E-05 + Pulay + GGA : -0.763206E-02 0.608993E-01 -0.428538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.392822E-03 0.181055E-03 -0.551777E-03 + atom # 175 + Hellmann-Feynman : -0.162642E-01 -0.525807E-02 0.442989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131889E-04 0.141274E-04 0.181708E-03 + Hartree pot. SCF incomplete : -0.112528E-06 -0.246596E-06 0.130233E-05 + Pulay + GGA : 0.164377E-01 0.497166E-02 -0.444108E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.160169E-03 -0.272529E-03 -0.936247E-03 + atom # 176 + Hellmann-Feynman : -0.624952E-01 -0.360133E-01 -0.412217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455682E-05 -0.407835E-05 -0.119364E-03 + Hartree pot. SCF incomplete : -0.498931E-06 0.365996E-07 -0.156861E-05 + Pulay + GGA : 0.627214E-01 0.362628E-01 0.411287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.221174E-03 0.245463E-03 -0.105045E-02 + atom # 177 + Hellmann-Feynman : -0.718054E-01 -0.215859E-01 0.769924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427867E-04 -0.998407E-05 0.212252E-03 + Hartree pot. SCF incomplete : 0.106296E-05 -0.269993E-05 -0.298753E-05 + Pulay + GGA : 0.714930E-01 0.218423E-01 -0.775988E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.268532E-03 0.243678E-03 -0.585455E-02 + atom # 178 + Hellmann-Feynman : 0.604414E-01 -0.200954E-01 -0.476259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103735E-04 -0.157905E-05 -0.224886E-03 + Hartree pot. SCF incomplete : -0.145569E-06 -0.855439E-08 0.126066E-05 + Pulay + GGA : -0.599942E-01 0.198142E-01 0.474114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.436721E-03 -0.282748E-03 -0.236912E-02 + atom # 179 + Hellmann-Feynman : -0.329296E-01 -0.229025E-01 0.183093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.625863E-05 -0.192018E-04 -0.192253E-03 + Hartree pot. SCF incomplete : 0.883099E-07 0.881056E-06 -0.247107E-05 + Pulay + GGA : 0.329620E-01 0.232663E-01 -0.185898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.387624E-04 0.345480E-03 -0.300002E-02 + atom # 180 + Hellmann-Feynman : -0.886435E-01 -0.644063E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132817E-03 -0.172280E-02 0.889517E-02 + Hartree pot. SCF incomplete : 0.759379E-06 -0.240811E-05 0.459550E-05 + Pulay + GGA : 0.880226E-01 0.651074E-01 0.143699E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.752898E-03 -0.102414E-02 0.821062E-01 + atom # 181 + Hellmann-Feynman : -0.179233E+00 0.267575E-01 0.260466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369541E-04 0.169010E-05 0.179320E-02 + Hartree pot. SCF incomplete : 0.424039E-06 -0.618072E-06 -0.671933E-05 + Pulay + GGA : 0.178649E+00 -0.269278E-01 -0.271933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.546538E-03 -0.169223E-03 -0.968027E-02 + atom # 182 + Hellmann-Feynman : 0.172921E-01 -0.188880E-01 -0.191418E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.902554E-04 -0.737912E-03 -0.658843E-02 + Hartree pot. SCF incomplete : 0.118259E-05 -0.438239E-05 -0.821361E-06 + Pulay + GGA : -0.182309E-01 0.199781E-01 0.197574E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.102780E-02 0.347718E-03 0.549698E-01 + atom # 183 + Hellmann-Feynman : 0.201544E-01 0.792161E-01 0.191500E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349560E-03 -0.142532E-03 0.524345E-02 + Hartree pot. SCF incomplete : 0.438995E-06 0.664113E-06 0.501269E-05 + Pulay + GGA : -0.182107E-01 -0.762853E-01 -0.192510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.159449E-02 0.278886E-02 -0.484881E-02 + atom # 184 + Hellmann-Feynman : 0.852661E-01 0.493367E-01 0.144793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424063E-03 -0.285480E-03 -0.217168E-02 + Hartree pot. SCF incomplete : 0.172721E-07 0.138706E-07 0.388226E-05 + Pulay + GGA : -0.813678E-01 -0.470837E-01 -0.145402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.347430E-02 0.196759E-02 -0.630967E-01 + atom # 185 + Hellmann-Feynman : -0.735314E-01 0.413346E-01 -0.155265E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419311E-05 -0.104280E-05 0.382760E-04 + Hartree pot. SCF incomplete : 0.320412E-06 -0.379084E-06 0.989071E-06 + Pulay + GGA : 0.738534E-01 -0.413873E-01 0.154774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.326500E-03 -0.540807E-04 -0.451432E-03 + atom # 186 + Hellmann-Feynman : 0.998086E-02 0.572037E-02 -0.153937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243042E-04 0.138740E-04 -0.142442E-02 + Hartree pot. SCF incomplete : 0.258541E-07 0.639391E-07 0.332466E-05 + Pulay + GGA : -0.953100E-02 -0.550550E-02 0.127862E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.474185E-03 0.228805E-03 -0.274964E-01 + atom # 187 + Hellmann-Feynman : -0.324304E-01 -0.187508E-01 -0.676550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136180E-04 -0.789400E-05 -0.293343E-03 + Hartree pot. SCF incomplete : 0.233563E-06 -0.796308E-06 -0.166631E-05 + Pulay + GGA : 0.317804E-01 0.183443E-01 0.658602E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.663411E-03 -0.415135E-03 -0.182426E-01 + atom # 188 + Hellmann-Feynman : -0.485757E-01 0.372869E-01 0.427883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259557E-06 -0.575003E-05 0.111558E-03 + Hartree pot. SCF incomplete : -0.140419E-06 0.961067E-06 -0.103219E-05 + Pulay + GGA : 0.489285E-01 -0.370305E-01 -0.428546E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.352951E-03 0.251595E-03 -0.552211E-03 + atom # 189 + Hellmann-Feynman : -0.366675E-01 -0.212009E-01 0.497484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117770E-04 -0.661775E-05 0.203900E-03 + Hartree pot. SCF incomplete : -0.300067E-06 0.285635E-06 0.142696E-05 + Pulay + GGA : 0.368350E-01 0.212953E-01 -0.498324E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.155423E-03 0.880207E-04 -0.633917E-03 + atom # 190 + Hellmann-Feynman : 0.126519E-01 0.725285E-02 -0.384760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140873E-04 -0.852057E-05 -0.109394E-03 + Hartree pot. SCF incomplete : -0.165595E-06 0.932974E-06 -0.970187E-06 + Pulay + GGA : -0.124163E-01 -0.711803E-02 0.384437E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.221399E-03 0.127228E-03 -0.433692E-03 + atom # 191 + Hellmann-Feynman : -0.546352E-01 -0.513021E-01 0.769922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127529E-04 0.406214E-04 0.213189E-03 + Hartree pot. SCF incomplete : -0.544155E-07 -0.644081E-05 -0.529827E-05 + Pulay + GGA : 0.546670E-01 0.509521E-01 -0.775984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.445464E-04 -0.315854E-03 -0.585482E-02 + atom # 192 + Hellmann-Feynman : 0.178653E-01 0.102742E-01 -0.491793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117613E-04 0.524269E-05 -0.223706E-03 + Hartree pot. SCF incomplete : -0.119272E-06 0.134801E-05 0.154426E-05 + Pulay + GGA : -0.174713E-01 -0.100407E-01 0.489861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.405616E-03 0.240118E-03 -0.215410E-02 + atom # 193 + Hellmann-Feynman : -0.390336E-01 -0.225087E-01 0.101090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293731E-05 -0.306630E-05 -0.234627E-03 + Hartree pot. SCF incomplete : 0.133535E-05 -0.343606E-07 -0.547642E-05 + Pulay + GGA : 0.391890E-01 0.226137E-01 -0.103572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.153804E-03 0.101835E-03 -0.272199E-02 + atom # 194 + Hellmann-Feynman : -0.100175E+00 -0.447306E-01 -0.142966E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159343E-02 0.807688E-03 0.889328E-02 + Hartree pot. SCF incomplete : -0.783764E-07 -0.202114E-05 0.551762E-05 + Pulay + GGA : 0.100461E+00 0.439291E-01 0.143697E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.130809E-02 0.413773E-05 0.820449E-01 + atom # 195 + Hellmann-Feynman : -0.134052E+00 -0.773977E-01 0.219596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295210E-03 0.168543E-03 0.168941E-02 + Hartree pot. SCF incomplete : -0.109950E-05 -0.273042E-05 -0.610724E-05 + Pulay + GGA : 0.132832E+00 0.767324E-01 -0.230958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.926490E-03 -0.499498E-03 -0.967897E-02 + atom # 196 + Hellmann-Feynman : -0.519468E-01 -0.303119E-01 -0.183725E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109875E-02 -0.613749E-03 -0.742114E-02 + Hartree pot. SCF incomplete : -0.199576E-05 -0.215171E-05 -0.168512E-05 + Pulay + GGA : 0.526854E-01 0.307031E-01 0.189868E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.362152E-03 -0.224613E-03 0.540081E-01 + atom # 197 + Hellmann-Feynman : -0.143120E-01 0.247538E-01 0.192788E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218702E-03 -0.500173E-04 0.532938E-02 + Hartree pot. SCF incomplete : -0.714019E-07 0.361106E-07 0.517246E-05 + Pulay + GGA : 0.141341E-01 -0.240751E-01 -0.193600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.396689E-03 0.628809E-03 -0.278381E-02 + atom # 198 + Hellmann-Feynman : 0.902897E-01 0.140263E+00 0.142289E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209230E-03 -0.333208E-03 -0.272745E-02 + Hartree pot. SCF incomplete : 0.480411E-06 -0.122279E-07 0.433009E-05 + Pulay + GGA : -0.867639E-01 -0.135919E+00 -0.142996E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.331712E-02 0.401012E-02 -0.734423E-01 + atom # 199 + Hellmann-Feynman : -0.732403E-01 -0.263540E-01 -0.947556E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695310E-05 0.436898E-05 0.609585E-04 + Hartree pot. SCF incomplete : -0.149840E-06 0.529482E-06 0.825081E-06 + Pulay + GGA : 0.734273E-01 0.264318E-01 0.936943E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.179924E-03 0.826962E-04 -0.999600E-03 + atom # 200 + Hellmann-Feynman : 0.295556E-01 0.396977E-01 -0.210871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242136E-04 0.117325E-04 -0.142130E-02 + Hartree pot. SCF incomplete : 0.403087E-06 0.474540E-06 0.230443E-05 + Pulay + GGA : -0.280028E-01 -0.389128E-01 0.181041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.157736E-02 0.797127E-03 -0.312491E-01 + atom # 201 + Hellmann-Feynman : -0.291705E-01 0.846174E-02 -0.675636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454271E-05 0.175224E-05 -0.285789E-03 + Hartree pot. SCF incomplete : -0.954062E-07 -0.466014E-06 -0.135860E-05 + Pulay + GGA : 0.277821E-01 -0.801775E-02 0.660836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.138394E-02 0.445279E-03 -0.150873E-01 + atom # 202 + Hellmann-Feynman : -0.432149E-01 0.181893E-01 0.537789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316687E-06 0.193347E-04 0.842405E-04 + Hartree pot. SCF incomplete : 0.837810E-07 -0.541107E-06 -0.102553E-05 + Pulay + GGA : 0.437610E-01 -0.180264E-01 -0.538861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.546503E-03 0.181661E-03 -0.988704E-03 + atom # 203 + Hellmann-Feynman : -0.127080E-01 -0.114653E-01 0.442993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.511988E-05 -0.179340E-04 0.181228E-03 + Hartree pot. SCF incomplete : -0.262873E-06 0.698696E-06 0.156431E-05 + Pulay + GGA : 0.125467E-01 0.117562E-01 -0.444112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.156450E-03 0.273656E-03 -0.935501E-03 + atom # 204 + Hellmann-Feynman : -0.624680E-01 -0.360442E-01 -0.412195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.550188E-05 -0.248917E-05 -0.118891E-03 + Hartree pot. SCF incomplete : -0.403455E-06 0.180582E-06 -0.345431E-06 + Pulay + GGA : 0.627981E-01 0.361160E-01 0.411263E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.324225E-03 0.695029E-04 -0.105139E-02 + atom # 205 + Hellmann-Feynman : -0.700910E-01 -0.111793E+00 0.610694E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231827E-04 -0.288662E-05 0.253954E-03 + Hartree pot. SCF incomplete : 0.782778E-05 0.969434E-06 0.359143E-05 + Pulay + GGA : 0.709560E-01 0.112224E+00 -0.617009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.849572E-03 0.429292E-03 -0.605752E-02 + atom # 206 + Hellmann-Feynman : 0.128066E-01 0.623435E-01 -0.476295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517102E-05 -0.100028E-04 -0.224788E-03 + Hartree pot. SCF incomplete : -0.207428E-05 0.428145E-06 -0.232455E-05 + Pulay + GGA : -0.128360E-01 -0.618014E-01 0.474159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : -0.366003E-04 0.532587E-03 -0.236296E-02 + atom # 207 + Hellmann-Feynman : -0.363911E-01 -0.169308E-01 0.183092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128561E-04 0.128325E-04 -0.191374E-03 + Hartree pot. SCF incomplete : 0.336492E-06 -0.619351E-06 -0.703355E-05 + Pulay + GGA : 0.366970E-01 0.168113E-01 -0.185893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.293351E-03 -0.107213E-03 -0.299970E-02 + atom # 208 + Hellmann-Feynman : -0.177967E-01 -0.108232E+00 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321966E-04 -0.212631E-03 0.610750E-02 + Hartree pot. SCF incomplete : 0.166133E-05 0.936301E-07 0.536982E-05 + Pulay + GGA : 0.161639E-01 0.107082E+00 0.143014E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.159901E-02 -0.136286E-02 0.823235E-01 + atom # 209 + Hellmann-Feynman : -0.665772E-01 -0.168462E+00 0.260403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190441E-04 0.275422E-04 0.179185E-02 + Hartree pot. SCF incomplete : 0.751281E-05 0.481656E-05 -0.683119E-05 + Pulay + GGA : 0.660674E-01 0.168096E+00 -0.271857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.483300E-03 -0.333179E-03 -0.966926E-02 + atom # 210 + Hellmann-Feynman : -0.768851E-02 0.241675E-01 -0.191407E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703712E-03 0.311493E-03 -0.659557E-02 + Hartree pot. SCF incomplete : -0.213289E-06 0.696257E-05 -0.931040E-05 + Pulay + GGA : 0.817762E-02 -0.255601E-01 0.197567E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.214820E-03 -0.107409E-02 0.550012E-01 + atom # 211 + Hellmann-Feynman : -0.554227E-02 0.333479E-02 0.193733E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249146E-05 -0.202882E-04 0.554036E-02 + Hartree pot. SCF incomplete : 0.868006E-07 -0.536393E-08 0.547130E-05 + Pulay + GGA : 0.515225E-02 -0.311335E-02 -0.194399E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.387439E-03 0.201147E-03 -0.111241E-02 + atom # 212 + Hellmann-Feynman : -0.565672E-01 0.327619E-01 0.142855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205346E-03 -0.159412E-03 -0.295216E-02 + Hartree pot. SCF incomplete : 0.476932E-06 0.116788E-07 0.430543E-05 + Pulay + GGA : 0.547033E-01 -0.316862E-01 -0.143531E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.165808E-02 0.916230E-03 -0.704981E-01 + atom # 213 + Hellmann-Feynman : 0.182175E+00 -0.105168E+00 -0.946525E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321484E-04 -0.179678E-04 0.632626E-04 + Hartree pot. SCF incomplete : 0.659020E-06 -0.254418E-06 -0.554378E-06 + Pulay + GGA : -0.182332E+00 0.105257E+00 0.937368E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : -0.123904E-03 0.708240E-04 -0.852975E-03 + atom # 214 + Hellmann-Feynman : -0.505121E-01 0.522691E-01 -0.150748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228177E-05 0.420490E-05 -0.143399E-02 + Hartree pot. SCF incomplete : 0.987612E-07 0.237079E-06 0.181073E-05 + Pulay + GGA : 0.482054E-01 -0.509660E-01 0.124988E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.230440E-02 0.130761E-02 -0.271915E-01 + atom # 215 + Hellmann-Feynman : -0.254732E-01 0.146527E-01 -0.799468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351232E-05 -0.215280E-05 -0.267505E-03 + Hartree pot. SCF incomplete : -0.656335E-07 0.169415E-06 -0.219516E-05 + Pulay + GGA : 0.240595E-01 -0.138685E-01 0.780155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.141017E-02 0.782213E-03 -0.195826E-01 + atom # 216 + Hellmann-Feynman : 0.890612E-01 -0.514068E-01 0.520136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593528E-05 -0.264425E-05 0.116884E-03 + Hartree pot. SCF incomplete : -0.854599E-06 -0.399379E-06 -0.551783E-06 + Pulay + GGA : -0.892562E-01 0.515217E-01 -0.521668E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : -0.189907E-03 0.111882E-03 -0.141520E-02 + atom # 217 + Hellmann-Feynman : -0.129865E-01 0.424678E-02 0.452455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.934038E-05 0.101604E-04 0.213966E-03 + Hartree pot. SCF incomplete : 0.210173E-06 -0.206496E-06 0.216768E-05 + Pulay + GGA : 0.131139E-01 -0.438636E-02 -0.453540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.118216E-03 -0.129624E-03 -0.868840E-03 + atom # 218 + Hellmann-Feynman : -0.113414E+00 0.654907E-01 -0.469913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.596897E-05 -0.315852E-05 -0.111728E-03 + Hartree pot. SCF incomplete : -0.533638E-06 -0.705165E-06 -0.609561E-06 + Pulay + GGA : 0.113575E+00 -0.655809E-01 0.468986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.165916E-03 -0.940774E-04 -0.103859E-02 + atom # 219 + Hellmann-Feynman : 0.231082E-01 -0.133998E-01 0.678319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476314E-05 0.524262E-05 0.362901E-03 + Hartree pot. SCF incomplete : -0.159615E-05 0.281281E-05 -0.526827E-05 + Pulay + GGA : -0.230176E-01 0.133499E-01 -0.686829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.842779E-04 -0.418924E-04 -0.815229E-02 + atom # 220 + Hellmann-Feynman : 0.766783E-01 0.584406E-01 -0.520705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128641E-04 0.136918E-04 -0.257615E-03 + Hartree pot. SCF incomplete : -0.129451E-05 -0.134623E-05 -0.277648E-05 + Pulay + GGA : -0.762827E-01 -0.580475E-01 0.518596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.381431E-03 0.405440E-03 -0.236895E-02 + atom # 221 + Hellmann-Feynman : -0.353999E-01 0.204938E-01 0.133340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125528E-04 0.674786E-05 -0.177941E-03 + Hartree pot. SCF incomplete : 0.396704E-07 -0.354012E-07 -0.843932E-05 + Pulay + GGA : 0.359902E-01 -0.208054E-01 -0.136497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.577818E-03 -0.304881E-03 -0.334358E-02 + atom # 222 + Hellmann-Feynman : 0.383193E-02 -0.245541E-02 -0.143328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113977E-03 0.107543E-03 0.553208E-02 + Hartree pot. SCF incomplete : 0.332606E-06 0.268524E-05 0.840606E-05 + Pulay + GGA : -0.346943E-02 0.223183E-02 0.144102E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.248857E-03 -0.113347E-03 0.828888E-01 + atom # 223 + Hellmann-Feynman : -0.383326E-01 -0.111244E+00 0.249273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837916E-04 -0.102510E-03 0.209672E-02 + Hartree pot. SCF incomplete : 0.122503E-04 0.310645E-06 -0.645637E-05 + Pulay + GGA : 0.388248E-01 0.110825E+00 -0.260394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.420710E-03 -0.521550E-03 -0.903011E-02 + atom # 224 + Hellmann-Feynman : 0.406545E-01 -0.236396E-01 -0.176526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515038E-03 0.306831E-03 -0.657938E-02 + Hartree pot. SCF incomplete : 0.100022E-04 -0.342367E-05 -0.911673E-05 + Pulay + GGA : -0.393967E-01 0.229176E-01 0.182631E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.752834E-03 -0.418619E-03 0.544557E-01 + atom # 225 + Hellmann-Feynman : 0.200479E-04 -0.619679E-02 0.193735E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343442E-07 -0.158584E-04 0.554054E-02 + Hartree pot. SCF incomplete : -0.478106E-08 0.900488E-08 0.497199E-05 + Pulay + GGA : -0.188877E-04 0.574476E-02 -0.194401E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.118970E-05 -0.467875E-03 -0.110909E-02 + atom # 226 + Hellmann-Feynman : -0.201441E+00 -0.116228E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142115E-03 0.409087E-04 -0.345253E-02 + Hartree pot. SCF incomplete : -0.881839E-06 -0.155754E-06 0.521986E-05 + Pulay + GGA : 0.195204E+00 0.112621E+00 -0.142549E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.609648E-02 -0.356711E-02 -0.735202E-01 + atom # 227 + Hellmann-Feynman : -0.211620E-04 0.210367E+00 -0.946435E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269810E-08 0.376525E-04 0.635531E-04 + Hartree pot. SCF incomplete : -0.110955E-08 0.545569E-06 -0.410501E-06 + Pulay + GGA : 0.211342E-04 -0.210544E+00 0.937266E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.262604E-07 -0.139546E-03 -0.853737E-03 + atom # 228 + Hellmann-Feynman : 0.180882E-04 -0.368484E-04 -0.301306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114902E-08 -0.964908E-07 -0.140472E-02 + Hartree pot. SCF incomplete : -0.516319E-08 -0.251805E-06 0.233977E-05 + Pulay + GGA : -0.169802E-04 -0.858358E-05 0.270674E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.110160E-05 -0.457803E-04 -0.320346E-01 + atom # 229 + Hellmann-Feynman : 0.382755E-01 0.220515E-01 -0.770166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475076E-05 -0.274606E-05 -0.292030E-03 + Hartree pot. SCF incomplete : 0.272696E-06 0.235538E-06 -0.224924E-05 + Pulay + GGA : -0.383143E-01 -0.221071E-01 0.753994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.432450E-04 -0.580446E-04 -0.164660E-01 + atom # 230 + Hellmann-Feynman : -0.800538E-06 0.102774E+00 0.520196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355083E-08 0.601778E-05 0.116335E-03 + Hartree pot. SCF incomplete : -0.175249E-07 -0.165028E-05 -0.135391E-05 + Pulay + GGA : 0.116454E-05 -0.102996E+00 -0.521730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.342931E-06 -0.217727E-03 -0.141959E-02 + atom # 231 + Hellmann-Feynman : 0.104634E-05 0.261890E-05 0.491216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225637E-08 0.499777E-06 0.229042E-03 + Hartree pot. SCF incomplete : -0.770552E-08 -0.312034E-06 0.291611E-05 + Pulay + GGA : -0.270226E-06 -0.111709E-05 -0.492524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.766153E-06 0.168955E-05 -0.107607E-02 + atom # 232 + Hellmann-Feynman : 0.119376E+00 0.689409E-01 -0.439285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.905793E-06 -0.760941E-06 -0.106084E-03 + Hartree pot. SCF incomplete : 0.582859E-06 -0.560034E-06 -0.110170E-05 + Pulay + GGA : -0.119555E+00 -0.690394E-01 0.437767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : -0.178771E-03 -0.998526E-04 -0.162507E-02 + atom # 233 + Hellmann-Feynman : -0.776970E-05 0.266903E-01 0.678317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.484440E-08 -0.399807E-05 0.362227E-03 + Hartree pot. SCF incomplete : -0.763135E-07 0.501935E-05 -0.294248E-05 + Pulay + GGA : 0.504645E-05 -0.265742E-01 -0.686829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.280440E-05 0.117119E-03 -0.815320E-02 + atom # 234 + Hellmann-Feynman : -0.756331E-05 -0.123543E-04 -0.562680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.723103E-08 -0.167490E-06 -0.249522E-03 + Hartree pot. SCF incomplete : 0.335620E-08 -0.111796E-05 -0.540673E-06 + Pulay + GGA : 0.673475E-05 0.142956E-04 0.561185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.832439E-06 0.655774E-06 -0.174491E-02 + atom # 235 + Hellmann-Feynman : 0.165575E+00 0.956545E-01 0.156059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221923E-04 0.126118E-04 -0.121699E-03 + Hartree pot. SCF incomplete : 0.153139E-05 0.149994E-05 -0.889492E-05 + Pulay + GGA : -0.165642E+00 -0.956977E-01 -0.160796E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.437921E-04 -0.291252E-04 -0.486717E-02 + atom # 236 + Hellmann-Feynman : -0.574532E-04 0.440636E-02 -0.143327E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.773971E-06 -0.908338E-04 0.553003E-02 + Hartree pot. SCF incomplete : 0.901815E-07 0.319289E-05 0.693778E-05 + Pulay + GGA : 0.410577E-04 -0.396518E-02 0.144101E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.170793E-04 0.353539E-03 0.829068E-01 + atom # 237 + Hellmann-Feynman : 0.144470E-04 -0.171140E-03 0.201107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105096E-06 0.322539E-05 0.192932E-02 + Hartree pot. SCF incomplete : -0.113007E-07 0.183025E-05 -0.536975E-05 + Pulay + GGA : -0.175230E-04 0.177170E-03 -0.212983E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.319244E-05 0.110852E-04 -0.995195E-02 + atom # 238 + Hellmann-Feynman : 0.671899E-01 0.385614E-01 -0.188083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.740959E-04 0.582434E-04 -0.647462E-02 + Hartree pot. SCF incomplete : 0.318168E-05 0.301205E-05 -0.120341E-06 + Pulay + GGA : -0.666049E-01 -0.382781E-01 0.194153E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.662270E-03 0.344631E-03 0.542229E-01 + atom # 239 + Hellmann-Feynman : 0.141728E-01 -0.245388E-01 0.192785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136452E-03 -0.192452E-03 0.532953E-02 + Hartree pot. SCF incomplete : -0.429391E-06 -0.644736E-06 0.463132E-05 + Pulay + GGA : -0.136687E-01 0.240394E-01 -0.193597E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.367249E-03 -0.692479E-03 -0.278310E-02 + atom # 240 + Hellmann-Feynman : -0.110811E-04 -0.651614E-01 0.142854E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100895E-08 0.196087E-03 -0.295244E-02 + Hartree pot. SCF incomplete : 0.103106E-07 0.300381E-06 0.393417E-05 + Pulay + GGA : 0.111715E-04 0.630089E-01 -0.143530E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.997206E-07 -0.195614E-02 -0.705026E-01 + atom # 241 + Hellmann-Feynman : -0.594452E-01 -0.502768E-01 -0.947494E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345918E-06 -0.739986E-05 0.604749E-04 + Hartree pot. SCF incomplete : -0.130180E-06 -0.439245E-06 -0.199313E-06 + Pulay + GGA : 0.596116E-01 0.503988E-01 0.936907E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.165955E-03 0.114203E-03 -0.998437E-03 + atom # 242 + Hellmann-Feynman : 0.199587E-01 -0.698548E-01 -0.150669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.491422E-05 -0.320930E-06 -0.143395E-02 + Hartree pot. SCF incomplete : -0.336155E-06 -0.731831E-06 0.292394E-05 + Pulay + GGA : -0.199490E-01 0.671440E-01 0.124912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.142761E-04 -0.271190E-02 -0.271884E-01 + atom # 243 + Hellmann-Feynman : 0.720401E-05 -0.293596E-01 -0.799447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.785151E-09 0.446714E-05 -0.267579E-03 + Hartree pot. SCF incomplete : -0.157516E-07 0.397085E-06 -0.208264E-05 + Pulay + GGA : -0.613942E-05 0.276963E-01 0.780138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.104962E-05 -0.165843E-02 -0.195787E-01 + atom # 244 + Hellmann-Feynman : -0.590331E-02 -0.465630E-01 0.537782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165018E-04 -0.105171E-04 0.831031E-04 + Hartree pot. SCF incomplete : -0.429721E-06 0.202063E-06 -0.223952E-05 + Pulay + GGA : 0.631383E-02 0.469636E-01 -0.538851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.426591E-03 0.390369E-03 -0.988107E-03 + atom # 245 + Hellmann-Feynman : -0.289333E-02 -0.134118E-01 0.452443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.384891E-05 -0.122952E-04 0.213764E-03 + Hartree pot. SCF incomplete : -0.744451E-07 -0.867684E-06 0.196524E-05 + Pulay + GGA : 0.283901E-02 0.135941E-01 -0.453531E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.505469E-04 0.169118E-03 -0.872213E-03 + atom # 246 + Hellmann-Feynman : 0.834671E-05 -0.130990E+00 -0.469890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622367E-08 0.645568E-05 -0.112621E-03 + Hartree pot. SCF incomplete : -0.118622E-07 -0.402371E-06 -0.169251E-05 + Pulay + GGA : -0.914933E-05 0.131176E+00 0.468966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.808252E-06 0.192125E-03 -0.103898E-02 + atom # 247 + Hellmann-Feynman : -0.131951E+00 -0.469820E-02 0.610743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142810E-04 -0.178033E-04 0.252657E-03 + Hartree pot. SCF incomplete : 0.118935E-05 0.566258E-05 -0.203319E-05 + Pulay + GGA : 0.132742E+00 0.528521E-02 -0.617053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.777445E-03 0.574875E-03 -0.605909E-02 + atom # 248 + Hellmann-Feynman : 0.888774E-01 0.371907E-01 -0.520748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531738E-05 -0.191142E-04 -0.259104E-03 + Hartree pot. SCF incomplete : 0.411253E-06 -0.134889E-05 0.123497E-05 + Pulay + GGA : -0.883542E-01 -0.370331E-01 0.518630E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.529010E-03 0.137140E-03 -0.237669E-02 + atom # 249 + Hellmann-Feynman : -0.245913E-05 -0.408887E-01 0.133333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323157E-08 -0.152440E-04 -0.179912E-03 + Hartree pot. SCF incomplete : 0.133505E-07 0.276502E-06 -0.494499E-05 + Pulay + GGA : 0.132892E-05 0.415824E-01 -0.136497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.112010E-05 0.678710E-03 -0.334873E-02 + atom # 250 + Hellmann-Feynman : -0.102545E+00 0.387414E-01 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206918E-03 0.194386E-03 0.610002E-02 + Hartree pot. SCF incomplete : 0.139226E-05 0.743976E-06 0.259402E-05 + Pulay + GGA : 0.100721E+00 -0.395423E-01 0.143015E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.202938E-02 -0.605832E-03 0.823626E-01 + atom # 251 + Hellmann-Feynman : -0.115561E+00 0.223815E-01 0.249255E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134429E-03 -0.184763E-04 0.209495E-02 + Hartree pot. SCF incomplete : -0.965621E-06 0.680976E-05 -0.686065E-05 + Pulay + GGA : 0.115463E+00 -0.216934E-01 -0.260398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.233207E-03 0.676440E-03 -0.905469E-02 + atom # 252 + Hellmann-Feynman : 0.773450E-04 0.468136E-01 -0.176535E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778576E-06 -0.572767E-03 -0.657841E-02 + Hartree pot. SCF incomplete : 0.100204E-07 0.648552E-05 -0.460644E-06 + Pulay + GGA : -0.336291E-04 -0.453985E-01 0.182637E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.445045E-04 0.848777E-03 0.544403E-01 + atom # 253 + Hellmann-Feynman : 0.915208E-06 -0.583366E-01 0.200090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123078E-07 -0.150067E-03 0.538245E-02 + Hartree pot. SCF incomplete : -0.694145E-08 0.725617E-06 0.630583E-05 + Pulay + GGA : -0.140576E-05 0.559369E-01 -0.200651E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.509803E-06 -0.254901E-02 -0.221729E-03 + atom # 254 + Hellmann-Feynman : -0.166513E+00 0.824528E-02 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357661E-03 -0.759567E-04 -0.272752E-02 + Hartree pot. SCF incomplete : -0.172211E-06 -0.222298E-06 0.386086E-05 + Pulay + GGA : 0.160990E+00 -0.735852E-02 -0.142998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.516573E-02 0.810580E-03 -0.734358E-01 + atom # 255 + Hellmann-Feynman : -0.623526E-05 -0.735869E-01 -0.138146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160314E-07 -0.112490E-04 0.525638E-04 + Hartree pot. SCF incomplete : -0.551596E-08 0.324903E-06 0.186616E-06 + Pulay + GGA : 0.767775E-05 0.739750E-01 0.137610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.142094E-05 0.377161E-03 -0.483040E-03 + atom # 256 + Hellmann-Feynman : -0.306926E-05 0.352810E-01 -0.191584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568027E-08 0.566616E-07 -0.140474E-02 + Hartree pot. SCF incomplete : -0.204196E-07 0.144666E-05 0.272313E-05 + Pulay + GGA : 0.245439E-05 -0.328028E-01 0.164679E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.629613E-06 0.247972E-02 -0.283062E-01 + atom # 257 + Hellmann-Feynman : 0.726207E-02 -0.295299E-01 -0.675657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391607E-05 0.283547E-05 -0.285745E-03 + Hartree pot. SCF incomplete : 0.414981E-06 0.276342E-06 -0.178974E-05 + Pulay + GGA : -0.697946E-02 0.280566E-01 0.660858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.279103E-03 -0.147014E-02 -0.150874E-01 + atom # 258 + Hellmann-Feynman : 0.220196E-05 -0.619507E-01 0.410907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132840E-08 -0.152521E-04 0.516308E-04 + Hartree pot. SCF incomplete : 0.300692E-07 0.415413E-06 -0.241974E-05 + Pulay + GGA : -0.267276E-05 0.619970E-01 -0.410929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.439406E-06 0.314811E-04 0.274314E-04 + atom # 259 + Hellmann-Feynman : 0.968045E-05 0.346086E-01 0.446183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287278E-07 0.154866E-04 0.210676E-03 + Hartree pot. SCF incomplete : -0.177191E-07 -0.102108E-06 0.197347E-05 + Pulay + GGA : -0.699858E-05 -0.348530E-01 -0.447284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.263542E-05 -0.229050E-03 -0.888737E-03 + atom # 260 + Hellmann-Feynman : 0.624861E-01 -0.360360E-01 -0.412218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455722E-05 -0.408475E-05 -0.119355E-03 + Hartree pot. SCF incomplete : 0.486671E-06 0.355685E-07 -0.153116E-05 + Pulay + GGA : -0.627130E-01 0.362854E-01 0.411288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.221831E-03 0.245376E-03 -0.105104E-02 + atom # 261 + Hellmann-Feynman : -0.120335E-04 -0.315749E-02 0.592477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294808E-08 -0.958593E-06 0.388262E-03 + Hartree pot. SCF incomplete : -0.120674E-07 -0.648487E-05 -0.414837E-05 + Pulay + GGA : 0.850813E-05 0.362044E-02 -0.599296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.354040E-05 0.455501E-03 -0.643556E-02 + atom # 262 + Hellmann-Feynman : 0.111429E-04 -0.459360E-01 -0.452658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820172E-08 -0.154897E-04 -0.306451E-03 + Hartree pot. SCF incomplete : -0.243862E-07 -0.373709E-06 0.121104E-05 + Pulay + GGA : -0.112659E-04 0.460298E-01 0.452272E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.139218E-06 0.778961E-04 -0.691383E-03 + atom # 263 + Hellmann-Feynman : 0.329307E-01 -0.229016E-01 0.183104E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.624708E-05 -0.191957E-04 -0.192235E-03 + Hartree pot. SCF incomplete : -0.166813E-06 0.818882E-06 -0.250896E-05 + Pulay + GGA : -0.329654E-01 0.232657E-01 -0.185910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.411831E-04 0.345707E-03 -0.300082E-02 + atom # 264 + Hellmann-Feynman : -0.366411E-04 -0.143058E+00 -0.143063E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234521E-06 -0.303056E-03 0.592069E-02 + Hartree pot. SCF incomplete : 0.131027E-07 -0.123064E-05 0.341786E-05 + Pulay + GGA : -0.108766E-04 0.143127E+00 0.143829E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.472701E-04 -0.234874E-03 0.825761E-01 + atom # 265 + Hellmann-Feynman : -0.627529E-05 -0.194364E-01 0.186692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117592E-06 0.564353E-04 0.201942E-02 + Hartree pot. SCF incomplete : -0.352821E-08 -0.294624E-06 -0.909878E-05 + Pulay + GGA : 0.212662E-05 0.204999E-01 -0.196604E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.426979E-05 0.111967E-02 -0.790177E-02 + atom # 266 + Hellmann-Feynman : -0.171362E-01 -0.189014E-01 -0.191418E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919927E-04 -0.737960E-03 -0.658827E-02 + Hartree pot. SCF incomplete : -0.114844E-05 -0.435708E-05 -0.765097E-06 + Pulay + GGA : 0.181553E-01 0.199805E-01 0.197574E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.110998E-02 0.336783E-03 0.549687E-01 + atom # 267 + Hellmann-Feynman : -0.112474E-01 -0.636678E-02 0.182749E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143241E-03 -0.101376E-03 0.545665E-02 + Hartree pot. SCF incomplete : 0.675214E-06 0.742374E-06 0.525976E-05 + Pulay + GGA : 0.118067E-01 0.668633E-02 -0.183673E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.416731E-03 0.218913E-03 -0.377528E-02 + atom # 268 + Hellmann-Feynman : 0.169380E-05 -0.360360E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200029E-07 -0.285441E-03 -0.302373E-02 + Hartree pot. SCF incomplete : 0.141835E-07 -0.582401E-06 0.507756E-05 + Pulay + GGA : -0.199817E-05 0.354792E-01 -0.145113E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.310182E-06 -0.842749E-03 -0.637292E-01 + atom # 269 + Hellmann-Feynman : 0.293452E-02 0.170520E-02 -0.114318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.840924E-05 0.528889E-05 0.681800E-04 + Hartree pot. SCF incomplete : -0.261028E-06 -0.344764E-06 0.992040E-07 + Pulay + GGA : -0.301567E-02 -0.175477E-02 0.113427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.729964E-04 -0.446232E-04 -0.822776E-03 + atom # 270 + Hellmann-Feynman : 0.413184E-01 -0.301804E-01 -0.241564E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100519E-04 -0.173535E-04 -0.140996E-02 + Hartree pot. SCF incomplete : 0.302967E-06 0.385506E-06 0.258865E-05 + Pulay + GGA : -0.389207E-01 0.289863E-01 0.212361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.238792E-02 -0.121107E-02 -0.306109E-01 + atom # 271 + Hellmann-Feynman : 0.217348E-05 -0.627589E-01 -0.655097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832762E-08 -0.985834E-06 -0.298225E-03 + Hartree pot. SCF incomplete : -0.243840E-07 -0.739657E-06 -0.210835E-05 + Pulay + GGA : -0.243162E-05 0.617090E-01 0.641274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.290849E-06 -0.105157E-02 -0.141234E-01 + atom # 272 + Hellmann-Feynman : -0.863539E-01 -0.498368E-01 0.422674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711697E-05 -0.466909E-05 0.602741E-04 + Hartree pot. SCF incomplete : -0.805482E-07 0.124417E-05 -0.107602E-05 + Pulay + GGA : 0.864954E-01 0.499197E-01 -0.422537E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.134276E-03 0.794527E-04 0.195859E-03 + atom # 273 + Hellmann-Feynman : 0.696550E-02 -0.483558E-01 0.461564E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561440E-05 -0.191487E-04 0.198329E-03 + Hartree pot. SCF incomplete : -0.543950E-08 0.516545E-06 0.180253E-05 + Pulay + GGA : -0.696466E-02 0.486560E-01 -0.462343E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.477204E-05 0.281606E-03 -0.578731E-03 + atom # 274 + Hellmann-Feynman : -0.192538E-04 -0.225783E-01 -0.381964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272500E-08 0.162246E-04 -0.125255E-03 + Hartree pot. SCF incomplete : -0.138818E-07 0.771372E-06 -0.900433E-06 + Pulay + GGA : 0.190406E-04 0.226622E-01 0.381812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.229828E-06 0.100909E-03 -0.278589E-03 + atom # 275 + Hellmann-Feynman : 0.485566E-03 0.254103E-03 0.635186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102847E-04 0.785720E-05 0.386463E-03 + Hartree pot. SCF incomplete : -0.123333E-05 -0.475986E-05 -0.559847E-05 + Pulay + GGA : -0.657382E-03 -0.333981E-03 -0.642200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.162764E-03 -0.767802E-04 -0.663341E-02 + atom # 276 + Hellmann-Feynman : 0.908856E-02 -0.291743E-01 -0.409953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569280E-05 0.625548E-05 -0.247796E-03 + Hartree pot. SCF incomplete : -0.766072E-07 0.298463E-05 0.229220E-05 + Pulay + GGA : -0.899900E-02 0.291834E-01 0.409451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.837965E-04 0.183930E-04 -0.747401E-03 + atom # 277 + Hellmann-Feynman : -0.190589E-07 -0.302514E-01 0.104358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223417E-08 0.188760E-04 -0.155355E-03 + Hartree pot. SCF incomplete : -0.457643E-07 -0.201764E-05 -0.799306E-05 + Pulay + GGA : -0.176123E-05 0.303366E-01 -0.107197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.182382E-05 0.101967E-03 -0.300237E-02 + atom # 278 + Hellmann-Feynman : -0.677236E-01 -0.392184E-01 -0.144660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485974E-03 -0.242131E-03 0.550612E-02 + Hartree pot. SCF incomplete : -0.631631E-06 -0.220443E-05 0.649606E-05 + Pulay + GGA : 0.670300E-01 0.388761E-01 0.145444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.118022E-02 -0.586690E-03 0.839207E-01 + atom # 279 + Hellmann-Feynman : -0.687708E-01 -0.462657E-01 0.244251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431848E-04 0.285920E-04 0.206332E-02 + Hartree pot. SCF incomplete : -0.784910E-06 -0.675017E-05 -0.922394E-05 + Pulay + GGA : 0.686314E-01 0.465193E-01 -0.255310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.183343E-03 0.275440E-03 -0.900479E-02 + atom # 280 + Hellmann-Feynman : 0.636001E-04 -0.251943E-01 -0.179816E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552140E-06 -0.183517E-03 -0.653038E-02 + Hartree pot. SCF incomplete : -0.177948E-07 -0.396719E-05 0.231940E-06 + Pulay + GGA : -0.285211E-04 0.256668E-01 0.185933E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.356134E-04 0.285108E-03 0.546354E-01 + atom # 281 + Hellmann-Feynman : -0.506532E-01 0.294233E-01 0.200091E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113896E-03 0.469425E-04 0.538247E-02 + Hartree pot. SCF incomplete : 0.342881E-06 -0.174106E-06 0.618107E-05 + Pulay + GGA : 0.485775E-01 -0.282288E-01 -0.200652E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.218931E-02 0.124135E-02 -0.224443E-03 + atom # 282 + Hellmann-Feynman : -0.313119E-01 0.181484E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211834E-03 0.811982E-04 -0.302352E-02 + Hartree pot. SCF incomplete : -0.931087E-06 -0.172708E-06 0.554350E-05 + Pulay + GGA : 0.308279E-01 -0.178707E-01 -0.145113E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.696762E-03 0.358723E-03 -0.637297E-01 + atom # 283 + Hellmann-Feynman : -0.637185E-01 0.368155E-01 -0.138190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101981E-04 0.664170E-05 0.531484E-04 + Hartree pot. SCF incomplete : 0.125932E-06 -0.487455E-07 0.483781E-06 + Pulay + GGA : 0.640584E-01 -0.370114E-01 0.137650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.329742E-03 -0.189232E-03 -0.486332E-03 + atom # 284 + Hellmann-Feynman : -0.546451E-02 0.509289E-01 -0.241508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199077E-04 -0.184642E-06 -0.140987E-02 + Hartree pot. SCF incomplete : 0.133496E-06 0.749491E-06 0.126952E-05 + Pulay + GGA : 0.566626E-02 -0.483169E-01 0.212307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.181967E-03 0.261251E-02 -0.306102E-01 + atom # 285 + Hellmann-Feynman : -0.543462E-01 0.313699E-01 -0.655074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603751E-06 0.384864E-06 -0.298304E-03 + Hartree pot. SCF incomplete : -0.875331E-07 -0.355581E-06 -0.163115E-05 + Pulay + GGA : 0.534639E-01 -0.308906E-01 0.641251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.883001E-03 0.479367E-03 -0.141221E-01 + atom # 286 + Hellmann-Feynman : -0.536846E-01 0.310283E-01 0.410929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129066E-04 0.764612E-05 0.522075E-04 + Hartree pot. SCF incomplete : 0.744813E-07 -0.241126E-06 -0.178955E-05 + Pulay + GGA : 0.537226E-01 -0.310459E-01 -0.410953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.251770E-04 -0.101376E-04 0.256380E-04 + atom # 287 + Hellmann-Feynman : -0.383676E-01 0.302129E-01 0.461593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195466E-04 0.542009E-05 0.198397E-03 + Hartree pot. SCF incomplete : -0.116342E-06 0.802008E-06 0.200968E-05 + Pulay + GGA : 0.386308E-01 -0.303658E-01 -0.462371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.243590E-03 -0.146687E-03 -0.578195E-03 + atom # 288 + Hellmann-Feynman : -0.195573E-01 0.113224E-01 -0.381985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145176E-04 -0.839753E-05 -0.125175E-03 + Hartree pot. SCF incomplete : -0.288246E-06 0.393472E-06 -0.153611E-06 + Pulay + GGA : 0.196299E-01 -0.113617E-01 0.381833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.868503E-04 -0.472848E-04 -0.277138E-03 + atom # 289 + Hellmann-Feynman : -0.270594E-02 0.155770E-02 0.592498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320090E-05 0.135768E-05 0.387423E-03 + Hartree pot. SCF incomplete : -0.795091E-05 0.107607E-05 0.303914E-05 + Pulay + GGA : 0.308056E-02 -0.173521E-02 -0.599331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.363466E-03 -0.175074E-03 -0.644251E-02 + atom # 290 + Hellmann-Feynman : -0.207492E-01 0.225101E-01 -0.409949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345885E-05 -0.994979E-05 -0.247856E-03 + Hartree pot. SCF incomplete : 0.218509E-05 0.114155E-06 -0.226059E-05 + Pulay + GGA : 0.207943E-01 -0.224285E-01 0.409450E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.507627E-04 0.718177E-04 -0.749693E-03 + atom # 291 + Hellmann-Feynman : -0.262538E-01 0.151359E-01 0.104318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162580E-04 -0.102285E-04 -0.155567E-03 + Hartree pot. SCF incomplete : -0.232840E-06 -0.245231E-05 -0.112649E-04 + Pulay + GGA : 0.263151E-01 -0.151473E-01 -0.107155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.773163E-04 -0.240753E-04 -0.300384E-02 + atom # 292 + Hellmann-Feynman : -0.123861E+00 0.713869E-01 -0.143063E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298737E-03 0.210779E-03 0.591616E-02 + Hartree pot. SCF incomplete : -0.115200E-05 -0.709086E-06 0.547279E-05 + Pulay + GGA : 0.123871E+00 -0.714116E-01 0.143830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.290412E-03 0.185373E-03 0.825427E-01 + atom # 293 + Hellmann-Feynman : -0.743309E-01 -0.365106E-01 0.244233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109452E-05 -0.486884E-04 0.206245E-02 + Hartree pot. SCF incomplete : -0.823943E-05 0.601729E-05 -0.807690E-05 + Pulay + GGA : 0.744561E-01 0.362945E-01 -0.255290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : 0.115869E-03 -0.258793E-03 -0.900230E-02 + atom # 294 + Hellmann-Feynman : -0.215383E-01 0.122718E-01 -0.179819E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175481E-03 0.118575E-03 -0.653003E-02 + Hartree pot. SCF incomplete : 0.359566E-06 -0.142332E-05 0.192478E-05 + Pulay + GGA : 0.219846E-01 -0.125385E-01 0.185938E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.271126E-03 -0.149531E-03 0.546603E-01 + atom # 295 + Hellmann-Feynman : -0.284292E-01 0.242684E-03 0.192794E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823908E-04 0.186062E-03 0.532931E-02 + Hartree pot. SCF incomplete : -0.313697E-06 0.511341E-06 0.538227E-05 + Pulay + GGA : 0.277502E-01 -0.433840E-03 -0.193605E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.761704E-03 -0.458302E-05 -0.277793E-02 + atom # 296 + Hellmann-Feynman : -0.761898E-01 -0.148118E+00 0.142290E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148504E-03 0.286211E-03 -0.272760E-02 + Hartree pot. SCF incomplete : -0.378278E-06 -0.313987E-06 0.406805E-05 + Pulay + GGA : 0.741947E-01 0.142890E+00 -0.142997E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.184699E-02 -0.494193E-02 -0.734365E-01 + atom # 297 + Hellmann-Feynman : -0.137878E-01 0.766299E-01 -0.947020E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700920E-05 0.484105E-05 0.610919E-04 + Hartree pot. SCF incomplete : -0.440396E-06 0.397093E-06 -0.385346E-06 + Pulay + GGA : 0.138140E-01 -0.768346E-01 0.936426E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.187194E-04 -0.199436E-03 -0.998716E-03 + atom # 298 + Hellmann-Feynman : 0.305786E-01 -0.176564E-01 -0.191549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405394E-07 -0.184753E-06 -0.140484E-02 + Hartree pot. SCF incomplete : 0.602885E-06 -0.503966E-06 0.177464E-05 + Pulay + GGA : -0.283934E-01 0.163510E-01 0.164646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.218589E-02 -0.130608E-02 -0.283058E-01 + atom # 299 + Hellmann-Feynman : -0.219003E-01 0.210192E-01 -0.675688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.661584E-06 -0.469433E-05 -0.285750E-03 + Hartree pot. SCF incomplete : -0.121001E-06 0.921550E-08 -0.175405E-05 + Pulay + GGA : 0.207953E-01 -0.200857E-01 0.660888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.110452E-02 0.928812E-03 -0.150876E-01 + atom # 300 + Hellmann-Feynman : -0.373116E-01 0.283655E-01 0.537785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162094E-04 -0.904989E-05 0.846308E-04 + Hartree pot. SCF incomplete : 0.320156E-06 -0.339076E-06 -0.149709E-05 + Pulay + GGA : 0.374472E-01 -0.289151E-01 -0.538851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.119658E-03 -0.559024E-03 -0.983267E-03 + atom # 301 + Hellmann-Feynman : 0.299860E-01 -0.172990E-01 0.446193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133993E-04 -0.699870E-05 0.209942E-03 + Hartree pot. SCF incomplete : 0.179088E-06 -0.387912E-06 0.231367E-05 + Pulay + GGA : -0.301986E-01 0.174217E-01 -0.447292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : -0.199019E-03 0.115364E-03 -0.886793E-03 + atom # 302 + Hellmann-Feynman : 0.356137E-04 0.721655E-01 -0.412233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.781054E-06 0.617115E-05 -0.117997E-03 + Hartree pot. SCF incomplete : 0.153860E-06 -0.517405E-06 -0.706860E-06 + Pulay + GGA : 0.680915E-04 -0.724847E-01 0.411300E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.103078E-03 -0.313536E-03 -0.105218E-02 + atom # 303 + Hellmann-Feynman : 0.618279E-01 0.116584E+00 0.610773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.973418E-05 0.229397E-04 0.254737E-03 + Hartree pot. SCF incomplete : 0.384166E-06 -0.418874E-05 0.509294E-05 + Pulay + GGA : -0.617124E-01 -0.117505E+00 -0.617089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.106194E-03 -0.901938E-03 -0.605654E-02 + atom # 304 + Hellmann-Feynman : -0.398396E-01 0.230576E-01 -0.452676E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120599E-04 0.656329E-05 -0.305907E-03 + Hartree pot. SCF incomplete : -0.149831E-06 -0.352207E-06 -0.393713E-05 + Pulay + GGA : 0.399082E-01 -0.230752E-01 0.452305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.563577E-04 -0.113330E-04 -0.681029E-03 + atom # 305 + Hellmann-Feynman : -0.343080E-02 0.400596E-01 0.183098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188137E-04 0.403868E-05 -0.191137E-03 + Hartree pot. SCF incomplete : 0.252877E-06 -0.273984E-06 -0.799846E-05 + Pulay + GGA : 0.371064E-02 -0.402160E-01 -0.185887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.261287E-03 -0.152671E-03 -0.298822E-02 + atom # 306 + Hellmann-Feynman : 0.846416E-01 0.693994E-01 -0.142249E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231213E-03 0.135514E-03 0.608508E-02 + Hartree pot. SCF incomplete : -0.243744E-06 -0.794709E-06 0.432712E-05 + Pulay + GGA : -0.844814E-01 -0.674370E-01 0.143012E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.391146E-03 0.209711E-02 0.823265E-01 + atom # 307 + Hellmann-Feynman : -0.169012E-01 0.964610E-02 0.186633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450934E-04 -0.277507E-04 0.201903E-02 + Hartree pot. SCF incomplete : -0.739080E-07 0.170949E-06 -0.537236E-05 + Pulay + GGA : 0.177921E-01 -0.101068E-01 -0.196543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.935944E-03 -0.488309E-03 -0.789556E-02 + atom # 308 + Hellmann-Feynman : -0.248293E-01 -0.557885E-02 -0.191412E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.605857E-03 0.470782E-03 -0.658965E-02 + Hartree pot. SCF incomplete : -0.932146E-05 -0.271937E-05 -0.981010E-05 + Pulay + GGA : 0.263001E-01 0.592648E-02 0.197570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.855635E-03 0.815690E-03 0.549806E-01 + atom # 309 + Hellmann-Feynman : -0.165327E+00 -0.952721E-01 0.187381E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248119E-03 0.124410E-03 0.538908E-02 + Hartree pot. SCF incomplete : -0.172775E-06 -0.391395E-06 0.535114E-05 + Pulay + GGA : 0.159554E+00 0.919375E-01 -0.188396E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.552478E-02 -0.321057E-02 -0.475505E-02 + atom # 310 + Hellmann-Feynman : -0.108730E+00 -0.103912E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.580670E-03 0.352073E-03 -0.195449E-02 + Hartree pot. SCF incomplete : -0.295760E-06 -0.250885E-07 0.334667E-05 + Pulay + GGA : 0.105166E+00 0.995052E-01 -0.144554E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.298302E-02 -0.405472E-02 -0.667917E-01 + atom # 311 + Hellmann-Feynman : -0.336490E-01 -0.194222E-01 -0.976763E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832949E-05 0.556912E-05 0.527674E-04 + Hartree pot. SCF incomplete : -0.181086E-06 -0.172645E-06 0.239761E-06 + Pulay + GGA : 0.338097E-01 0.195142E-01 0.966467E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.168896E-03 0.973940E-04 -0.976685E-03 + atom # 312 + Hellmann-Feynman : -0.705598E-01 0.176634E-01 -0.150747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263500E-05 -0.423503E-05 -0.143392E-02 + Hartree pot. SCF incomplete : -0.497382E-07 -0.648651E-06 0.266761E-05 + Pulay + GGA : 0.682393E-01 -0.163782E-01 0.124987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.232316E-02 0.128027E-02 -0.271913E-01 + atom # 313 + Hellmann-Feynman : -0.595564E-01 -0.453264E-01 -0.708725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221536E-05 0.390586E-05 -0.286811E-03 + Hartree pot. SCF incomplete : -0.345276E-06 -0.240811E-06 -0.230434E-05 + Pulay + GGA : 0.577181E-01 0.455254E-01 0.690812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.183651E-02 0.202630E-03 -0.182024E-01 + atom # 314 + Hellmann-Feynman : -0.717482E-01 -0.413501E-01 0.560561E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465535E-05 0.274460E-05 0.939996E-04 + Hartree pot. SCF incomplete : 0.128137E-07 -0.858068E-06 -0.160020E-05 + Pulay + GGA : 0.713689E-01 0.411310E-01 -0.561995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.374572E-03 -0.217167E-03 -0.134176E-02 + atom # 315 + Hellmann-Feynman : -0.101973E-01 0.918604E-02 0.452475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130240E-04 0.378552E-05 0.213917E-03 + Hartree pot. SCF incomplete : -0.248978E-06 -0.946871E-07 0.212182E-05 + Pulay + GGA : 0.103836E-01 -0.922713E-02 -0.453559E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.173071E-03 -0.373922E-04 -0.868384E-03 + atom # 316 + Hellmann-Feynman : -0.205598E-01 -0.661621E-01 -0.462992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153467E-05 -0.257649E-06 -0.122395E-03 + Hartree pot. SCF incomplete : 0.107955E-06 -0.674542E-06 -0.126733E-05 + Pulay + GGA : 0.204849E-01 0.659979E-01 0.462312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.732808E-04 -0.165135E-03 -0.803461E-03 + atom # 317 + Hellmann-Feynman : 0.970659E-01 0.560080E-01 0.728157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751977E-04 0.433376E-04 0.404945E-03 + Hartree pot. SCF incomplete : 0.159318E-05 0.420157E-05 -0.211564E-05 + Pulay + GGA : -0.969800E-01 -0.559615E-01 -0.734560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.162621E-03 0.940385E-04 -0.599957E-02 + atom # 318 + Hellmann-Feynman : -0.122822E-01 -0.955143E-01 -0.520746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180367E-04 0.466758E-05 -0.258151E-03 + Hartree pot. SCF incomplete : -0.480576E-06 -0.120350E-06 -0.233100E-05 + Pulay + GGA : 0.121596E-01 0.949854E-01 0.518640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.141080E-03 -0.524332E-03 -0.236670E-02 + atom # 319 + Hellmann-Feynman : 0.225092E-02 -0.130581E+00 0.114609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.553030E-05 -0.716836E-05 -0.121576E-03 + Hartree pot. SCF incomplete : 0.597976E-06 0.151343E-05 -0.839113E-05 + Pulay + GGA : -0.305272E-02 0.129991E+00 -0.119004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.795666E-03 -0.596287E-03 -0.452463E-02 + atom # 320 + Hellmann-Feynman : 0.322303E-01 0.184972E-01 -0.141489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498367E-04 0.674284E-04 0.660830E-02 + Hartree pot. SCF incomplete : -0.249136E-05 0.751848E-06 0.365617E-05 + Pulay + GGA : -0.295501E-01 -0.169356E-01 0.142242E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.272753E-02 0.162980E-02 0.819534E-01 + atom # 321 + Hellmann-Feynman : 0.770677E-01 0.886833E-01 0.249317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487219E-04 0.126364E-03 0.209540E-02 + Hartree pot. SCF incomplete : 0.813349E-05 -0.598423E-05 -0.625617E-05 + Pulay + GGA : -0.764285E-01 -0.889039E-01 -0.260446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.696105E-03 -0.100174E-03 -0.903981E-02 + atom # 322 + Hellmann-Feynman : 0.758193E-01 0.737305E-01 -0.212006E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100217E-02 0.467809E-03 -0.695022E-02 + Hartree pot. SCF incomplete : 0.127108E-06 0.419848E-05 -0.516018E-06 + Pulay + GGA : -0.718704E-01 -0.713206E-01 0.218165E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.294681E-02 0.288199E-02 0.546381E-01 + atom # 323 + Hellmann-Feynman : -0.141671E-01 -0.245460E-01 0.192785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136423E-03 -0.192440E-03 0.532953E-02 + Hartree pot. SCF incomplete : 0.435670E-06 -0.655941E-06 0.460619E-05 + Pulay + GGA : 0.136628E-01 0.240464E-01 -0.193596E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.367461E-03 -0.692632E-03 -0.278336E-02 + atom # 324 + Hellmann-Feynman : -0.144507E+00 -0.420691E-01 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.630828E-03 0.265272E-03 -0.195445E-02 + Hartree pot. SCF incomplete : 0.253533E-06 -0.753473E-07 0.328532E-05 + Pulay + GGA : 0.138912E+00 0.411795E-01 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.496483E-02 -0.624403E-03 -0.667907E-01 + atom # 325 + Hellmann-Feynman : 0.594468E-01 -0.502608E-01 -0.947441E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345546E-06 -0.742029E-05 0.604636E-04 + Hartree pot. SCF incomplete : 0.117538E-06 -0.452043E-06 -0.218903E-06 + Pulay + GGA : -0.596133E-01 0.503840E-01 0.936852E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.166025E-03 0.115379E-03 -0.998718E-03 + atom # 326 + Hellmann-Feynman : -0.199450E-01 -0.698631E-01 -0.150681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.491689E-05 -0.320324E-06 -0.143394E-02 + Hartree pot. SCF incomplete : 0.328276E-06 -0.728905E-06 0.291946E-05 + Pulay + GGA : 0.199359E-01 0.671516E-01 0.124924E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.137173E-04 -0.271248E-02 -0.271885E-01 + atom # 327 + Hellmann-Feynman : -0.690660E-01 -0.289843E-01 -0.708659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441535E-05 0.128322E-06 -0.286700E-03 + Hartree pot. SCF incomplete : -0.556360E-06 0.369963E-06 -0.218410E-05 + Pulay + GGA : 0.683468E-01 0.272419E-01 0.690751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.715326E-03 -0.174184E-02 -0.181971E-01 + atom # 328 + Hellmann-Feynman : 0.590961E-02 -0.465707E-01 0.537790E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165037E-04 -0.105192E-04 0.830978E-04 + Hartree pot. SCF incomplete : 0.430100E-06 0.224398E-06 -0.225563E-05 + Pulay + GGA : -0.632098E-02 0.469718E-01 -0.538859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.427440E-03 0.390830E-03 -0.988951E-03 + atom # 329 + Hellmann-Feynman : 0.291030E-02 -0.134046E-01 0.452448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384951E-05 -0.123123E-04 0.213752E-03 + Hartree pot. SCF incomplete : 0.684691E-07 -0.883342E-06 0.195829E-05 + Pulay + GGA : -0.285423E-02 0.135879E-01 -0.453534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.522855E-04 0.170079E-03 -0.870508E-03 + atom # 330 + Hellmann-Feynman : -0.676193E-01 0.152860E-01 -0.462981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638685E-06 0.150628E-05 -0.122574E-03 + Hartree pot. SCF incomplete : -0.153151E-06 0.156660E-06 -0.135551E-05 + Pulay + GGA : 0.674387E-01 -0.152645E-01 0.462301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.180100E-03 0.231195E-04 -0.803951E-03 + atom # 331 + Hellmann-Feynman : 0.131927E+00 -0.470784E-02 0.610775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142778E-04 -0.177868E-04 0.252694E-03 + Hartree pot. SCF incomplete : -0.122156E-05 0.576664E-05 -0.203151E-05 + Pulay + GGA : -0.132723E+00 0.529564E-02 -0.617085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.782645E-03 0.575780E-03 -0.605982E-02 + atom # 332 + Hellmann-Feynman : -0.888704E-01 0.372017E-01 -0.520750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531839E-05 -0.191065E-04 -0.259121E-03 + Hartree pot. SCF incomplete : -0.423843E-06 -0.136849E-05 0.119760E-05 + Pulay + GGA : 0.883473E-01 -0.370440E-01 0.518632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.528809E-03 0.137282E-03 -0.237534E-02 + atom # 333 + Hellmann-Feynman : -0.112081E+00 0.671750E-01 0.114624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.472052E-05 0.748694E-05 -0.123641E-03 + Hartree pot. SCF incomplete : -0.339619E-06 0.245159E-05 -0.561868E-05 + Pulay + GGA : 0.111166E+00 -0.675784E-01 -0.119026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.919357E-03 -0.393398E-03 -0.453134E-02 + atom # 334 + Hellmann-Feynman : 0.102432E+00 0.387491E-01 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206226E-03 0.194625E-03 0.609990E-02 + Hartree pot. SCF incomplete : -0.131547E-05 0.704851E-06 0.254202E-05 + Pulay + GGA : -0.100664E+00 -0.395660E-01 0.143014E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.197262E-02 -0.621586E-03 0.823561E-01 + atom # 335 + Hellmann-Feynman : 0.115546E+00 0.223550E-01 0.249249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134145E-03 -0.184969E-04 0.209496E-02 + Hartree pot. SCF incomplete : 0.101908E-05 0.679673E-05 -0.693840E-05 + Pulay + GGA : -0.115455E+00 -0.216666E-01 -0.260391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.226749E-03 0.676694E-03 -0.905433E-02 + atom # 336 + Hellmann-Feynman : 0.102170E+00 0.286248E-01 -0.211998E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111847E-03 -0.107268E-02 -0.693199E-02 + Hartree pot. SCF incomplete : -0.282665E-06 0.171678E-05 -0.256674E-05 + Pulay + GGA : -0.980965E-01 -0.265225E-01 0.218155E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.396168E-02 0.103130E-02 0.546337E-01 + atom # 337 + Hellmann-Feynman : -0.785148E-01 -0.219292E-01 0.191499E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281968E-03 -0.259538E-03 0.524359E-02 + Hartree pot. SCF incomplete : -0.603963E-06 0.322740E-06 0.524615E-05 + Pulay + GGA : 0.750042E-01 0.221424E-01 -0.192509E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.322921E-02 -0.460763E-04 -0.484907E-02 + atom # 338 + Hellmann-Feynman : -0.156474E+00 -0.226600E-01 0.144635E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.683334E-03 -0.192830E-03 -0.125463E-02 + Hartree pot. SCF incomplete : -0.443043E-06 0.777190E-07 0.198753E-05 + Pulay + GGA : 0.149773E+00 0.221279E-01 -0.145245E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.601786E-02 -0.724871E-03 -0.622865E-01 + atom # 339 + Hellmann-Feynman : 0.936755E-03 -0.843219E-01 -0.155226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661037E-06 0.523227E-05 0.381337E-04 + Hartree pot. SCF incomplete : 0.150351E-06 0.343517E-06 0.719402E-06 + Pulay + GGA : -0.105554E-02 0.846224E-01 0.154739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.119298E-03 0.306087E-03 -0.447931E-03 + atom # 340 + Hellmann-Feynman : -0.490670E-01 0.582361E-02 -0.210962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224828E-04 0.149399E-04 -0.142116E-02 + Hartree pot. SCF incomplete : -0.366958E-06 0.441562E-06 0.375700E-05 + Pulay + GGA : 0.475758E-01 -0.493258E-02 0.181128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.151409E-02 0.906403E-03 -0.312514E-01 + atom # 341 + Hellmann-Feynman : -0.586180E-01 -0.185682E-01 -0.684468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297751E-04 0.137051E-04 -0.295035E-03 + Hartree pot. SCF incomplete : -0.443488E-06 0.274172E-06 -0.262909E-05 + Pulay + GGA : 0.569933E-01 0.176572E-01 0.667841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.165493E-02 -0.896994E-03 -0.169251E-01 + atom # 342 + Hellmann-Feynman : -0.801833E-02 -0.607303E-01 0.427879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.439431E-05 0.250379E-05 0.111344E-03 + Hartree pot. SCF incomplete : 0.321085E-06 0.464978E-06 -0.214653E-05 + Pulay + GGA : 0.762058E-02 0.609083E-01 -0.428540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.393033E-03 0.181036E-03 -0.551704E-03 + atom # 343 + Hellmann-Feynman : 0.162859E-01 -0.526494E-02 0.443000E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132008E-04 0.141144E-04 0.181729E-03 + Hartree pot. SCF incomplete : 0.885339E-07 -0.259027E-06 0.133578E-05 + Pulay + GGA : -0.164580E-01 0.497911E-02 -0.444119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.158847E-03 -0.271984E-03 -0.936554E-03 + atom # 344 + Hellmann-Feynman : 0.160690E-01 -0.775231E-01 -0.488521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.596156E-05 0.748776E-05 -0.121321E-03 + Hartree pot. SCF incomplete : 0.276866E-07 0.373703E-06 -0.125289E-05 + Pulay + GGA : -0.164706E-01 0.776936E-01 0.487354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.395606E-03 0.178314E-03 -0.128866E-02 + atom # 345 + Hellmann-Feynman : 0.717902E-01 -0.215899E-01 0.769926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427992E-04 -0.100024E-04 0.212306E-03 + Hartree pot. SCF incomplete : -0.109173E-05 -0.254899E-05 -0.297587E-05 + Pulay + GGA : -0.714832E-01 0.218452E-01 -0.775991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.263154E-03 0.242754E-03 -0.585548E-02 + atom # 346 + Hellmann-Feynman : -0.604516E-01 -0.201054E-01 -0.476271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103671E-04 -0.157237E-05 -0.224894E-03 + Hartree pot. SCF incomplete : 0.126047E-06 0.549404E-09 0.126180E-05 + Pulay + GGA : 0.600031E-01 0.198235E-01 0.474127E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.437971E-03 -0.283454E-03 -0.236757E-02 + atom # 347 + Hellmann-Feynman : -0.514700E-02 -0.363131E-01 0.148509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765865E-05 -0.618841E-05 -0.169348E-03 + Hartree pot. SCF incomplete : 0.307125E-06 -0.116534E-05 -0.292487E-05 + Pulay + GGA : 0.443526E-02 0.364522E-01 -0.153701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.719092E-03 0.131670E-03 -0.536460E-02 + atom # 348 + Hellmann-Feynman : 0.883415E-01 -0.644154E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131156E-03 -0.172192E-02 0.889577E-02 + Hartree pot. SCF incomplete : -0.792816E-06 -0.253504E-05 0.454688E-05 + Pulay + GGA : -0.877879E-01 0.650958E-01 0.143699E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.683983E-03 -0.104407E-02 0.821312E-01 + atom # 349 + Hellmann-Feynman : 0.179263E+00 0.267469E-01 0.260525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.372077E-04 0.178757E-05 0.179331E-02 + Hartree pot. SCF incomplete : -0.473691E-06 -0.550233E-06 -0.677320E-05 + Pulay + GGA : -0.178686E+00 -0.269201E-01 -0.271990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.539722E-03 -0.171953E-03 -0.967838E-02 + atom # 350 + Hellmann-Feynman : 0.243760E+00 -0.325604E-01 -0.201219E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838450E-03 -0.147549E-02 -0.829262E-02 + Hartree pot. SCF incomplete : 0.412545E-06 -0.328830E-05 -0.288166E-05 + Pulay + GGA : -0.245451E+00 0.340902E-01 0.207003E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.851586E-03 0.510991E-04 0.495454E-01 + atom # 351 + Hellmann-Feynman : 0.112657E-01 -0.635710E-02 0.182751E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143202E-03 -0.101351E-03 0.545667E-02 + Hartree pot. SCF incomplete : -0.682263E-06 0.756691E-06 0.522657E-05 + Pulay + GGA : -0.118249E-01 0.667752E-02 -0.183674E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.416740E-03 0.219817E-03 -0.377424E-02 + atom # 352 + Hellmann-Feynman : -0.852571E-01 0.493188E-01 0.144793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.424053E-03 -0.285494E-03 -0.217177E-02 + Hartree pot. SCF incomplete : -0.331666E-07 -0.225437E-07 0.388111E-05 + Pulay + GGA : 0.813586E-01 -0.470658E-01 -0.145402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.347449E-02 0.196746E-02 -0.630987E-01 + atom # 353 + Hellmann-Feynman : -0.293195E-02 0.169582E-02 -0.114313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840127E-05 0.529658E-05 0.682016E-04 + Hartree pot. SCF incomplete : 0.238471E-06 -0.328415E-06 0.103498E-06 + Pulay + GGA : 0.301283E-02 -0.174621E-02 0.113421E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.727180E-04 -0.454314E-04 -0.824403E-03 + atom # 354 + Hellmann-Feynman : -0.413023E-01 -0.301905E-01 -0.241561E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100517E-04 -0.173540E-04 -0.140995E-02 + Hartree pot. SCF incomplete : -0.357476E-06 0.378838E-06 0.259894E-05 + Pulay + GGA : 0.389036E-01 0.289960E-01 0.212357E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.238905E-02 -0.121149E-02 -0.306112E-01 + atom # 355 + Hellmann-Feynman : 0.324384E-01 -0.187661E-01 -0.676562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136214E-04 -0.790029E-05 -0.293361E-03 + Hartree pot. SCF incomplete : -0.244336E-06 -0.780732E-06 -0.166704E-05 + Pulay + GGA : -0.317893E-01 0.183595E-01 0.658615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.662450E-03 -0.415329E-03 -0.182417E-01 + atom # 356 + Hellmann-Feynman : 0.863609E-01 -0.498378E-01 0.422684E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711829E-05 -0.467515E-05 0.602919E-04 + Hartree pot. SCF incomplete : 0.581825E-07 0.126210E-05 -0.112764E-05 + Pulay + GGA : -0.865037E-01 0.499204E-01 -0.422548E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.135656E-03 0.792349E-04 0.195849E-03 + atom # 357 + Hellmann-Feynman : -0.695302E-02 -0.483615E-01 0.461569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560628E-05 -0.191101E-04 0.198336E-03 + Hartree pot. SCF incomplete : -0.367916E-07 0.515555E-06 0.182749E-05 + Pulay + GGA : 0.695325E-02 0.486600E-01 -0.462348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.580408E-05 0.279818E-03 -0.579047E-03 + atom # 358 + Hellmann-Feynman : -0.126684E-01 0.725529E-02 -0.384748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141002E-04 -0.852717E-05 -0.109394E-03 + Hartree pot. SCF incomplete : 0.163499E-06 0.917508E-06 -0.951201E-06 + Pulay + GGA : 0.124310E-01 -0.712047E-02 0.384426E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.223201E-03 0.127206E-03 -0.432009E-03 + atom # 359 + Hellmann-Feynman : -0.508662E-03 0.251539E-03 0.635155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103051E-04 0.784010E-05 0.386444E-03 + Hartree pot. SCF incomplete : 0.143102E-05 -0.487102E-05 -0.560401E-05 + Pulay + GGA : 0.673206E-03 -0.332491E-03 -0.642170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.155670E-03 -0.779834E-04 -0.663448E-02 + atom # 360 + Hellmann-Feynman : -0.908556E-02 -0.291782E-01 -0.409968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570096E-05 0.626308E-05 -0.247798E-03 + Hartree pot. SCF incomplete : 0.470549E-07 0.298350E-05 0.228654E-05 + Pulay + GGA : 0.899466E-02 0.291864E-01 0.409466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.851514E-04 0.174194E-04 -0.748116E-03 + atom # 361 + Hellmann-Feynman : 0.390111E-01 -0.224972E-01 0.101117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292931E-05 -0.308164E-05 -0.234606E-03 + Hartree pot. SCF incomplete : -0.130927E-05 -0.357594E-07 -0.535662E-05 + Pulay + GGA : -0.391679E-01 0.226025E-01 -0.103601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.155213E-03 0.102160E-03 -0.272392E-02 + atom # 362 + Hellmann-Feynman : 0.675347E-01 -0.392195E-01 -0.144660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.486132E-03 -0.241970E-03 0.550626E-02 + Hartree pot. SCF incomplete : 0.629323E-06 -0.222831E-05 0.666843E-05 + Pulay + GGA : -0.669574E-01 0.388721E-01 0.145444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.106404E-02 -0.591625E-03 0.839370E-01 + atom # 363 + Hellmann-Feynman : 0.687446E-01 -0.462574E-01 0.244256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428878E-04 0.285268E-04 0.206332E-02 + Hartree pot. SCF incomplete : 0.742109E-06 -0.675495E-05 -0.919632E-05 + Pulay + GGA : -0.686146E-01 0.465102E-01 -0.255319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.173703E-03 0.274549E-03 -0.900908E-02 + atom # 364 + Hellmann-Feynman : 0.521176E-01 -0.302786E-01 -0.183717E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109956E-02 -0.613617E-03 -0.742128E-02 + Hartree pot. SCF incomplete : 0.196948E-05 -0.223542E-05 -0.172045E-05 + Pulay + GGA : -0.527803E-01 0.306609E-01 0.189857E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.438857E-03 -0.233465E-03 0.539775E-01 + atom # 365 + Hellmann-Feynman : 0.179368E-04 0.131683E-01 0.182745E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.895868E-09 0.146597E-03 0.545674E-02 + Hartree pot. SCF incomplete : 0.365418E-08 -0.152024E-05 0.523500E-05 + Pulay + GGA : -0.173008E-04 -0.138175E-01 -0.183669E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.640478E-06 -0.504162E-03 -0.377746E-02 + atom # 366 + Hellmann-Feynman : 0.313061E-01 0.181428E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211777E-03 0.811871E-04 -0.302350E-02 + Hartree pot. SCF incomplete : 0.934103E-06 -0.161118E-06 0.553966E-05 + Pulay + GGA : -0.308232E-01 -0.178651E-01 -0.145113E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.695661E-03 0.358739E-03 -0.637307E-01 + atom # 367 + Hellmann-Feynman : -0.593203E-05 -0.338595E-02 -0.114258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148654E-08 -0.914802E-05 0.683388E-04 + Hartree pot. SCF incomplete : 0.207263E-08 0.558756E-06 0.104547E-06 + Pulay + GGA : 0.663133E-05 0.347932E-02 0.113366E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.702858E-06 0.847816E-04 -0.823114E-03 + atom # 368 + Hellmann-Feynman : 0.320029E-05 0.391555E-04 -0.246235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297375E-08 -0.375486E-07 -0.139637E-02 + Hartree pot. SCF incomplete : -0.117312E-07 -0.278022E-07 0.898768E-06 + Pulay + GGA : -0.359553E-05 -0.806555E-04 0.219212E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.409952E-06 -0.415653E-04 -0.284182E-01 + atom # 369 + Hellmann-Feynman : 0.543366E-01 0.313608E-01 -0.655096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604647E-06 0.391125E-06 -0.298306E-03 + Hartree pot. SCF incomplete : 0.743834E-07 -0.331677E-06 -0.163385E-05 + Pulay + GGA : -0.534568E-01 -0.308821E-01 0.641273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.880477E-03 0.478756E-03 -0.141227E-01 + atom # 370 + Hellmann-Feynman : 0.315955E-05 0.997107E-01 0.422712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169388E-07 0.863563E-05 0.613800E-04 + Hartree pot. SCF incomplete : 0.313118E-07 0.258974E-06 -0.651556E-06 + Pulay + GGA : -0.314021E-05 -0.998701E-01 -0.422581E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.337155E-07 -0.150535E-03 0.192171E-03 + atom # 371 + Hellmann-Feynman : 0.492981E-05 0.276820E-04 0.363556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426256E-08 0.506677E-06 0.187441E-03 + Hartree pot. SCF incomplete : -0.368997E-08 0.808842E-06 0.222143E-05 + Pulay + GGA : -0.452194E-05 -0.282257E-04 -0.364323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.408449E-06 0.771852E-06 -0.577297E-03 + atom # 372 + Hellmann-Feynman : 0.195417E-01 0.113350E-01 -0.381983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145292E-04 -0.839964E-05 -0.125161E-03 + Hartree pot. SCF incomplete : 0.275457E-06 0.420724E-06 -0.140084E-06 + Pulay + GGA : -0.196144E-01 -0.113743E-01 0.381831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.869219E-04 -0.472658E-04 -0.277208E-03 + atom # 373 + Hellmann-Feynman : -0.133268E-04 -0.564633E-03 0.635152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301198E-07 -0.118587E-04 0.384984E-03 + Hartree pot. SCF incomplete : -0.145292E-08 -0.278853E-05 -0.521216E-05 + Pulay + GGA : 0.994040E-05 0.806105E-03 -0.642171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.341798E-05 0.226824E-03 -0.663879E-02 + atom # 374 + Hellmann-Feynman : -0.112326E-04 0.119807E-05 -0.360974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523053E-08 -0.605475E-06 -0.230553E-03 + Hartree pot. SCF incomplete : 0.193544E-07 0.692398E-06 -0.965716E-07 + Pulay + GGA : 0.102868E-04 0.366729E-05 0.360607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.921263E-06 0.495228E-05 -0.598141E-03 + atom # 375 + Hellmann-Feynman : 0.262527E-01 0.151346E-01 0.104342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162786E-04 -0.102386E-04 -0.155574E-03 + Hartree pot. SCF incomplete : 0.113293E-06 -0.241164E-05 -0.113512E-04 + Pulay + GGA : -0.263156E-01 -0.151452E-01 -0.107179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.790341E-04 -0.232729E-04 -0.300330E-02 + atom # 376 + Hellmann-Feynman : -0.921011E-04 0.780617E-01 -0.144661E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227510E-06 0.602803E-03 0.551469E-02 + Hartree pot. SCF incomplete : -0.513230E-07 -0.113833E-05 0.764325E-05 + Pulay + GGA : 0.295608E-04 -0.773233E-01 0.145445E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.623642E-04 0.134002E-02 0.839266E-01 + atom # 377 + Hellmann-Feynman : -0.183150E-04 -0.127828E-03 0.335902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171404E-06 0.290720E-05 0.210805E-02 + Hartree pot. SCF incomplete : 0.425389E-07 -0.131569E-05 -0.963882E-05 + Pulay + GGA : 0.135156E-04 0.139534E-03 -0.347968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.492825E-05 0.132980E-04 -0.996826E-02 + atom # 378 + Hellmann-Feynman : 0.216914E-01 0.122872E-01 -0.179814E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176459E-03 0.118500E-03 -0.653008E-02 + Hartree pot. SCF incomplete : -0.232707E-06 -0.145790E-05 0.163103E-05 + Pulay + GGA : -0.220701E-01 -0.125546E-01 0.185931E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : -0.202468E-03 -0.150355E-03 0.546429E-01 + atom # 379 + Hellmann-Feynman : -0.584275E-01 -0.568097E-01 0.191504E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675730E-04 0.345557E-03 0.524344E-02 + Hartree pot. SCF incomplete : -0.376175E-06 -0.611292E-06 0.487857E-05 + Pulay + GGA : 0.568584E-01 0.536565E-01 -0.192513E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.163705E-02 -0.280832E-02 -0.484861E-02 + atom # 380 + Hellmann-Feynman : -0.115382E-04 -0.982441E-01 0.144794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189434E-07 0.448461E-03 -0.217148E-02 + Hartree pot. SCF incomplete : -0.526610E-08 -0.251313E-07 0.387733E-05 + Pulay + GGA : 0.117198E-04 0.937389E-01 -0.145403E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.157406E-06 -0.405680E-02 -0.630922E-01 + atom # 381 + Hellmann-Feynman : -0.726212E-01 0.430064E-01 -0.155197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360035E-05 -0.215127E-05 0.384249E-04 + Hartree pot. SCF incomplete : 0.472580E-07 -0.348846E-07 -0.320067E-06 + Pulay + GGA : 0.728266E-01 -0.432624E-01 0.154709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.209067E-03 -0.258135E-03 -0.450049E-03 + atom # 382 + Hellmann-Feynman : -0.468142E-01 -0.206439E-01 -0.241565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.988607E-05 0.172521E-04 -0.140981E-02 + Hartree pot. SCF incomplete : -0.930237E-06 -0.970793E-06 0.141732E-05 + Pulay + GGA : 0.446158E-01 0.191019E-01 0.212361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.220919E-02 -0.152574E-02 -0.306117E-01 + atom # 383 + Hellmann-Feynman : -0.934563E-05 0.374635E-01 -0.676595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391761E-09 0.157056E-04 -0.293285E-03 + Hartree pot. SCF incomplete : -0.696255E-08 -0.185561E-06 -0.176476E-05 + Pulay + GGA : 0.899791E-05 -0.367446E-01 0.658648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.354295E-06 0.734392E-03 -0.182430E-01 + atom # 384 + Hellmann-Feynman : -0.566319E-01 0.234397E-01 0.427874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468864E-05 0.377145E-05 0.112954E-03 + Hartree pot. SCF incomplete : 0.350405E-06 -0.564986E-06 -0.751051E-06 + Pulay + GGA : 0.565869E-01 -0.238676E-01 -0.428533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.400191E-04 -0.424666E-03 -0.546962E-03 + atom # 385 + Hellmann-Feynman : -0.453484E-01 0.181584E-01 0.461602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141008E-04 0.150025E-04 0.198521E-03 + Hartree pot. SCF incomplete : -0.375236E-06 -0.808057E-07 0.243090E-05 + Pulay + GGA : 0.456140E-01 -0.183077E-01 -0.462381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.251132E-03 -0.134335E-03 -0.578177E-03 + atom # 386 + Hellmann-Feynman : -0.746352E-05 -0.146134E-01 -0.384790E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.980543E-09 0.169522E-04 -0.108528E-03 + Hartree pot. SCF incomplete : 0.151704E-07 -0.905614E-06 -0.533480E-06 + Pulay + GGA : 0.652300E-05 0.143423E-01 0.384462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.926331E-06 -0.255084E-03 -0.437050E-03 + atom # 387 + Hellmann-Feynman : 0.171873E-01 0.730494E-01 0.769984E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301639E-04 -0.281576E-04 0.213697E-03 + Hartree pot. SCF incomplete : 0.216112E-05 0.334751E-05 -0.590439E-05 + Pulay + GGA : -0.168381E-01 -0.728310E-01 -0.776033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.321244E-03 0.193652E-03 -0.584059E-02 + atom # 388 + Hellmann-Feynman : -0.298672E-01 0.678473E-02 -0.409911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923629E-05 0.139712E-05 -0.247763E-03 + Hartree pot. SCF incomplete : 0.220065E-05 -0.127511E-05 -0.258123E-05 + Pulay + GGA : 0.298211E-01 -0.683902E-02 0.409423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.347188E-04 -0.541743E-04 -0.738684E-03 + atom # 389 + Hellmann-Feynman : -0.186309E-05 0.451479E-01 0.101103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384139E-08 0.481055E-05 -0.233568E-03 + Hartree pot. SCF incomplete : 0.937413E-07 -0.551429E-06 -0.101636E-04 + Pulay + GGA : 0.699865E-06 -0.452862E-01 -0.103566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.107332E-05 -0.134003E-03 -0.270649E-02 + atom # 390 + Hellmann-Feynman : -0.113717E-01 0.109221E+00 -0.142965E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147942E-02 0.106266E-02 0.891786E-02 + Hartree pot. SCF incomplete : -0.976377E-06 0.246941E-05 0.817118E-05 + Pulay + GGA : 0.122051E-01 -0.109104E+00 0.143696E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.646969E-03 0.118219E-02 0.820766E-01 + atom # 391 + Hellmann-Feynman : -0.556037E-02 0.825451E-01 0.244302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420073E-04 0.230063E-04 0.206126E-02 + Hartree pot. SCF incomplete : -0.124183E-04 0.358336E-06 -0.606020E-05 + Pulay + GGA : 0.581900E-02 -0.824735E-01 -0.255373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.288211E-03 0.949969E-04 -0.901568E-02 + atom # 392 + Hellmann-Feynman : 0.112763E-03 0.599252E-01 -0.183719E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523750E-06 0.127351E-02 -0.741751E-02 + Hartree pot. SCF incomplete : -0.149201E-07 0.207450E-05 -0.221381E-05 + Pulay + GGA : -0.802953E-04 -0.606654E-01 0.189862E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.329764E-04 0.535399E-03 0.540040E-01 + atom # 393 + Hellmann-Feynman : -0.399622E-01 -0.139312E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100686E-03 0.263813E-03 0.489542E-02 + Hartree pot. SCF incomplete : -0.625381E-06 -0.151820E-05 0.348800E-05 + Pulay + GGA : 0.377569E-01 0.133508E+00 -0.199511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.210522E-02 -0.554153E-02 -0.430287E-02 + atom # 394 + Hellmann-Feynman : -0.979670E-01 -0.124026E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210080E-03 0.626614E-03 -0.125481E-02 + Hartree pot. SCF incomplete : -0.198017E-06 -0.395503E-06 0.221875E-05 + Pulay + GGA : 0.941547E-01 0.118483E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.360236E-02 -0.491619E-02 -0.622928E-01 + atom # 395 + Hellmann-Feynman : 0.661468E-01 -0.499460E-01 -0.537692E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212253E-04 0.248917E-06 0.431960E-04 + Hartree pot. SCF incomplete : -0.467313E-07 -0.161524E-06 0.499017E-07 + Pulay + GGA : -0.663135E-01 0.498560E-01 0.527846E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.188015E-03 -0.899634E-04 -0.941270E-03 + atom # 396 + Hellmann-Feynman : -0.194596E-01 -0.454027E-01 -0.210943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171402E-05 -0.271164E-04 -0.142118E-02 + Hartree pot. SCF incomplete : -0.827394E-06 -0.111951E-05 0.356511E-05 + Pulay + GGA : 0.195263E-01 0.436029E-01 0.181110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.676030E-04 -0.182805E-02 -0.312507E-01 + atom # 397 + Hellmann-Feynman : -0.453883E-01 -0.415376E-01 -0.684505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303070E-05 -0.324113E-04 -0.294735E-03 + Hartree pot. SCF incomplete : -0.535594E-06 -0.188329E-06 -0.244606E-05 + Pulay + GGA : 0.438158E-01 0.405345E-01 0.667875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.157602E-02 -0.103568E-02 -0.169280E-01 + atom # 398 + Hellmann-Feynman : 0.918538E-01 -0.129612E-01 0.497433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266225E-05 0.802121E-05 0.116490E-03 + Hartree pot. SCF incomplete : 0.238090E-06 -0.592246E-06 -0.182364E-05 + Pulay + GGA : -0.921186E-01 0.126462E-01 -0.499603E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.267257E-03 -0.307557E-03 -0.205499E-02 + atom # 399 + Hellmann-Feynman : 0.363156E-02 0.167712E-01 0.442983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182369E-04 0.541381E-05 0.181354E-03 + Hartree pot. SCF incomplete : -0.683627E-07 -0.188803E-06 0.189439E-05 + Pulay + GGA : -0.396378E-02 -0.167781E-01 -0.444101E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.314055E-03 -0.160619E-05 -0.934231E-03 + atom # 400 + Hellmann-Feynman : -0.592086E-01 0.526700E-01 -0.488496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.939406E-05 0.211044E-05 -0.120174E-03 + Hartree pot. SCF incomplete : -0.407337E-06 -0.413997E-06 -0.146569E-05 + Pulay + GGA : 0.591587E-01 -0.531007E-01 0.487328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.409561E-04 -0.429009E-03 -0.128923E-02 + atom # 401 + Hellmann-Feynman : -0.573986E-01 0.582473E-01 0.803235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244698E-04 0.591608E-04 0.422238E-03 + Hartree pot. SCF incomplete : -0.808346E-06 0.492912E-05 -0.319972E-05 + Pulay + GGA : 0.569594E-01 -0.586345E-01 -0.811739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.415553E-03 -0.323071E-03 -0.808545E-02 + atom # 402 + Hellmann-Feynman : -0.475303E-01 -0.422023E-01 -0.476333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.544387E-05 0.104651E-04 -0.223641E-03 + Hartree pot. SCF incomplete : 0.722630E-06 0.348783E-06 -0.200372E-05 + Pulay + GGA : 0.470490E-01 0.419644E-01 0.474210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.475145E-03 -0.227110E-03 -0.234846E-02 + atom # 403 + Hellmann-Feynman : -0.340453E-01 0.137710E-01 0.148466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.647987E-05 -0.370739E-07 -0.165192E-03 + Hartree pot. SCF incomplete : -0.817585E-06 0.194456E-05 -0.785081E-05 + Pulay + GGA : 0.337919E-01 -0.144451E-01 -0.153627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.260711E-03 -0.672211E-03 -0.533467E-02 + atom # 404 + Hellmann-Feynman : 0.231830E+00 0.275265E+00 -0.145878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.373592E-04 0.194140E-02 0.405759E-02 + Hartree pot. SCF incomplete : 0.154918E-05 0.101320E-05 0.344034E-05 + Pulay + GGA : -0.231168E+00 -0.275548E+00 0.146630E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : 0.625870E-03 0.165925E-02 0.792233E-01 + atom # 405 + Hellmann-Feynman : 0.112732E+00 0.141964E+00 0.260404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191558E-04 -0.305951E-04 0.179287E-02 + Hartree pot. SCF incomplete : -0.729557E-05 -0.493668E-05 -0.466578E-05 + Pulay + GGA : -0.112567E+00 -0.141285E+00 -0.271846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.138629E-03 0.643377E-03 -0.965307E-02 + atom # 406 + Hellmann-Feynman : 0.935800E-01 0.227224E+00 -0.201239E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.891629E-03 0.150558E-02 -0.834334E-02 + Hartree pot. SCF incomplete : -0.239669E-05 0.313974E-05 -0.268510E-05 + Pulay + GGA : -0.929931E-01 -0.229447E+00 0.207022E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.307113E-03 -0.714439E-03 0.494898E-01 + atom # 407 + Hellmann-Feynman : -0.140753E+00 0.352735E-01 0.198588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295237E-03 -0.730020E-04 0.489556E-02 + Hartree pot. SCF incomplete : -0.135171E-05 0.492522E-06 0.420654E-05 + Pulay + GGA : 0.134627E+00 -0.342882E-01 -0.199508E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.583204E-02 0.912887E-03 -0.430353E-02 + atom # 408 + Hellmann-Feynman : -0.103239E+00 -0.595266E-01 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.581611E-03 0.294835E-03 -0.931042E-03 + Hartree pot. SCF incomplete : -0.134849E-05 -0.215011E-06 0.220682E-06 + Pulay + GGA : 0.980813E-01 0.565421E-01 -0.144947E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.457768E-02 -0.268994E-02 -0.608878E-01 + atom # 409 + Hellmann-Feynman : -0.101660E-01 0.822242E-01 -0.537678E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109377E-04 -0.175754E-04 0.430740E-04 + Hartree pot. SCF incomplete : 0.791602E-07 -0.755829E-07 0.305747E-06 + Pulay + GGA : 0.100033E-01 -0.823240E-01 0.527855E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.173564E-03 -0.117417E-03 -0.938875E-03 + atom # 410 + Hellmann-Feynman : -0.109110E+00 -0.629902E-01 -0.212467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338674E-05 -0.208284E-05 -0.143758E-02 + Hartree pot. SCF incomplete : -0.933419E-06 -0.638762E-06 0.454059E-05 + Pulay + GGA : 0.105808E+00 0.610410E-01 0.181769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.330685E-02 -0.195192E-02 -0.321310E-01 + atom # 411 + Hellmann-Feynman : -0.142329E-02 -0.867903E-03 -0.679750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173719E-04 -0.100914E-04 -0.298168E-03 + Hartree pot. SCF incomplete : -0.452122E-06 0.370585E-06 -0.250314E-05 + Pulay + GGA : 0.539348E-03 0.323304E-03 0.660737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.901767E-03 -0.554320E-03 -0.193137E-01 + atom # 412 + Hellmann-Feynman : 0.347193E-01 0.860123E-01 0.497464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.507183E-05 -0.606123E-05 0.115912E-03 + Hartree pot. SCF incomplete : 0.227211E-06 -0.107742E-06 -0.301060E-05 + Pulay + GGA : -0.351251E-01 -0.860787E-01 -0.499633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.400531E-03 -0.725178E-04 -0.205606E-02 + atom # 413 + Hellmann-Feynman : 0.761673E-02 0.436410E-02 0.446805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.745539E-05 0.473049E-05 0.211318E-03 + Hartree pot. SCF incomplete : -0.114350E-06 -0.990063E-06 0.233657E-05 + Pulay + GGA : -0.796503E-02 -0.456335E-02 -0.447897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.340960E-03 -0.195511E-03 -0.878002E-03 + atom # 414 + Hellmann-Feynman : 0.421745E-01 0.243656E-01 -0.512412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.926495E-05 0.544570E-05 -0.136648E-03 + Hartree pot. SCF incomplete : -0.113086E-06 -0.218073E-06 -0.153707E-05 + Pulay + GGA : -0.423675E-01 -0.244760E-01 0.510626E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.183822E-03 -0.105193E-03 -0.192380E-02 + atom # 415 + Hellmann-Feynman : 0.215655E-01 -0.789583E-01 0.803388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586451E-04 -0.763443E-05 0.417283E-03 + Hartree pot. SCF incomplete : 0.116429E-05 0.374371E-05 -0.349220E-05 + Pulay + GGA : -0.221263E-01 0.787469E-01 -0.811915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.500998E-03 -0.215271E-03 -0.811301E-02 + atom # 416 + Hellmann-Feynman : -0.170947E-01 -0.983522E-02 -0.489975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139958E-04 0.803108E-05 -0.245423E-03 + Hartree pot. SCF incomplete : 0.377438E-06 -0.603312E-06 0.931934E-06 + Pulay + GGA : 0.160920E-01 0.925303E-02 0.486876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.988285E-03 -0.574763E-03 -0.334324E-02 + atom # 417 + Hellmann-Feynman : 0.654181E-01 0.377784E-01 0.554663E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196570E-04 0.122249E-04 -0.154561E-03 + Hartree pot. SCF incomplete : 0.151865E-05 0.245509E-05 -0.494802E-05 + Pulay + GGA : -0.668488E-01 -0.386113E-01 -0.626133E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.140953E-02 -0.818240E-03 -0.730656E-02 + atom # 418 + Hellmann-Feynman : 0.354367E+00 0.627983E-01 -0.145877E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160777E-02 -0.930312E-03 0.406752E-02 + Hartree pot. SCF incomplete : 0.534874E-07 0.260200E-05 0.318547E-05 + Pulay + GGA : -0.354248E+00 -0.619306E-01 0.146629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : 0.172666E-02 -0.599943E-04 0.792878E-01 + atom # 419 + Hellmann-Feynman : 0.938802E-01 0.540250E-01 0.400061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187872E-03 0.108560E-03 0.217994E-02 + Hartree pot. SCF incomplete : 0.631928E-06 0.212653E-05 -0.737733E-05 + Pulay + GGA : -0.893495E-01 -0.514301E-01 -0.406744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.471925E-02 0.270552E-02 -0.451124E-02 + atom # 420 + Hellmann-Feynman : 0.810327E+00 0.467674E+00 -0.122971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.810059E-03 -0.446073E-03 -0.429365E-02 + Hartree pot. SCF incomplete : 0.122692E-05 0.200294E-05 -0.617761E-05 + Pulay + GGA : -0.798995E+00 -0.461263E+00 0.129856E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.105228E-01 0.596702E-02 0.645493E-01 + atom # 421 + Hellmann-Feynman : -0.141024E+00 0.815267E-01 0.195244E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308413E-03 -0.196891E-03 0.485310E-02 + Hartree pot. SCF incomplete : -0.666834E-06 0.490438E-06 0.455080E-05 + Pulay + GGA : 0.134834E+00 -0.779577E-01 -0.196375E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.588223E-02 0.337262E-02 -0.644807E-02 + atom # 422 + Hellmann-Feynman : -0.790573E-01 0.457320E-01 0.146394E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466254E-03 -0.309985E-03 0.515697E-03 + Hartree pot. SCF incomplete : -0.587794E-06 0.997658E-07 0.169912E-05 + Pulay + GGA : 0.755347E-01 -0.436985E-01 -0.146959E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.305689E-02 0.172365E-02 -0.560116E-01 + atom # 423 + Hellmann-Feynman : 0.226077E-01 -0.130470E-01 -0.360500E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270182E-04 0.160834E-04 0.371455E-04 + Hartree pot. SCF incomplete : -0.330075E-06 0.929467E-07 0.161481E-05 + Pulay + GGA : -0.227571E-01 0.131316E-01 0.349087E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.176745E-03 0.100847E-03 -0.110252E-02 + atom # 424 + Hellmann-Feynman : -0.723756E-01 0.181397E-01 -0.183284E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202857E-04 -0.410863E-05 -0.143778E-02 + Hartree pot. SCF incomplete : -0.264692E-06 0.115375E-05 0.574399E-05 + Pulay + GGA : 0.688409E-01 -0.181036E-01 0.152519E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.355522E-02 0.332056E-04 -0.321963E-01 + atom # 425 + Hellmann-Feynman : -0.809381E-01 0.466440E-01 -0.740192E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208470E-05 -0.126421E-05 -0.309436E-03 + Hartree pot. SCF incomplete : -0.201023E-06 0.337647E-06 -0.342302E-05 + Pulay + GGA : 0.779294E-01 -0.449419E-01 0.718989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.300673E-02 0.170117E-02 -0.215156E-01 + atom # 426 + Hellmann-Feynman : 0.910367E-01 -0.526019E-01 0.510180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733698E-05 0.416029E-05 0.125464E-03 + Hartree pot. SCF incomplete : -0.161296E-06 0.325741E-06 -0.177632E-05 + Pulay + GGA : -0.916859E-01 0.529769E-01 -0.512506E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.656682E-03 0.379454E-03 -0.220274E-02 + atom # 427 + Hellmann-Feynman : -0.270491E-01 0.132560E-01 0.481823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185622E-05 0.309709E-06 0.211598E-03 + Hartree pot. SCF incomplete : -0.338656E-06 0.480176E-06 0.155820E-05 + Pulay + GGA : 0.267785E-01 -0.130562E-01 -0.483292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.269130E-03 0.200535E-03 -0.125537E-02 + atom # 428 + Hellmann-Feynman : -0.360532E-01 0.207381E-01 -0.535574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818215E-05 0.477011E-05 -0.147931E-03 + Hartree pot. SCF incomplete : -0.785480E-08 0.207934E-06 -0.114811E-05 + Pulay + GGA : 0.359260E-01 -0.206667E-01 0.534101E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.135428E-03 0.763816E-04 -0.162188E-02 + atom # 429 + Hellmann-Feynman : -0.466063E-01 0.267186E-01 0.826357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391184E-04 -0.252343E-04 0.333064E-03 + Hartree pot. SCF incomplete : 0.180312E-05 -0.319086E-05 -0.303587E-05 + Pulay + GGA : 0.463955E-01 -0.265682E-01 -0.836099E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.169864E-03 0.122026E-03 -0.941237E-02 + atom # 430 + Hellmann-Feynman : 0.607351E-01 -0.205858E-01 -0.502121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189455E-04 -0.285442E-04 -0.242335E-03 + Hartree pot. SCF incomplete : 0.364772E-06 0.198152E-06 0.116676E-05 + Pulay + GGA : -0.614822E-01 0.207351E-01 0.498288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.727767E-03 0.120984E-03 -0.407468E-02 + atom # 431 + Hellmann-Feynman : -0.410446E-01 0.236301E-01 0.105452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318262E-04 -0.194528E-04 -0.140027E-03 + Hartree pot. SCF incomplete : 0.788148E-06 -0.183302E-06 -0.203974E-05 + Pulay + GGA : 0.404451E-01 -0.232627E-01 -0.113578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.566855E-03 0.347727E-03 -0.826831E-02 + atom # 432 + Hellmann-Feynman : 0.101438E+01 -0.585610E+00 -0.138213E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456123E-02 -0.258609E-02 0.576773E-02 + Hartree pot. SCF incomplete : 0.640172E-06 -0.275878E-05 0.556399E-05 + Pulay + GGA : -0.103997E+01 0.600333E+00 0.138801E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.210249E-01 0.121340E-01 0.646290E-01 + atom # 433 + Hellmann-Feynman : -0.290011E+00 -0.691163E-01 0.281490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581291E-05 -0.197010E-03 0.210305E-02 + Hartree pot. SCF incomplete : 0.296020E-05 -0.198803E-06 -0.497832E-05 + Pulay + GGA : 0.293237E+00 0.695749E-01 -0.289685E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.322358E-02 0.261442E-03 -0.609716E-02 + atom # 434 + Hellmann-Feynman : 0.576471E-01 -0.337582E-01 -0.245623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143171E-04 0.437916E-05 -0.141728E-01 + Hartree pot. SCF incomplete : 0.188519E-05 -0.453664E-05 -0.719831E-05 + Pulay + GGA : -0.562694E-01 0.329814E-01 0.252088E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : 0.139391E-02 -0.776938E-03 0.504694E-01 + atom # 435 + Hellmann-Feynman : -0.201454E-01 0.792073E-01 0.191501E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.349589E-03 -0.142565E-03 0.524342E-02 + Hartree pot. SCF incomplete : -0.444792E-06 0.674894E-06 0.499019E-05 + Pulay + GGA : 0.182020E-01 -0.762769E-01 -0.192511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.159428E-02 0.278848E-02 -0.484891E-02 + atom # 436 + Hellmann-Feynman : -0.585372E-01 0.146995E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473182E-03 -0.556275E-03 -0.125466E-02 + Hartree pot. SCF incomplete : -0.482660E-06 0.238660E-06 0.261326E-05 + Pulay + GGA : 0.556481E-01 -0.140922E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.241631E-02 0.551688E-02 -0.622903E-01 + atom # 437 + Hellmann-Feynman : 0.735228E-01 0.413387E-01 -0.155273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418740E-05 -0.103484E-05 0.382809E-04 + Hartree pot. SCF incomplete : -0.305279E-06 -0.372692E-06 0.973610E-06 + Pulay + GGA : -0.738446E-01 -0.413915E-01 0.154782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.326271E-03 -0.541436E-04 -0.451765E-03 + atom # 438 + Hellmann-Feynman : -0.997106E-02 0.570979E-02 -0.153959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243063E-04 0.138794E-04 -0.142441E-02 + Hartree pot. SCF incomplete : 0.131238E-07 0.746948E-07 0.334718E-05 + Pulay + GGA : 0.952072E-02 -0.549500E-02 0.127884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.474637E-03 0.228740E-03 -0.274969E-01 + atom # 439 + Hellmann-Feynman : -0.132632E-01 0.600312E-01 -0.684484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267317E-04 0.188208E-04 -0.295186E-03 + Hartree pot. SCF incomplete : -0.534649E-06 -0.561753E-06 -0.255846E-05 + Pulay + GGA : 0.132109E-01 -0.582164E-01 0.667854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.795424E-04 0.183300E-02 -0.169280E-01 + atom # 440 + Hellmann-Feynman : 0.485694E-01 0.372823E-01 0.427882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271189E-06 -0.575341E-05 0.111562E-03 + Hartree pot. SCF incomplete : 0.152768E-06 0.987154E-06 -0.103162E-05 + Pulay + GGA : -0.489221E-01 -0.370260E-01 -0.428545E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.352776E-03 0.251566E-03 -0.551596E-03 + atom # 441 + Hellmann-Feynman : 0.366893E-01 -0.212199E-01 0.497478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118004E-04 -0.660702E-05 0.203913E-03 + Hartree pot. SCF incomplete : 0.317833E-06 0.304410E-06 0.143596E-05 + Pulay + GGA : -0.368576E-01 0.213131E-01 -0.498318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.156248E-03 0.868870E-04 -0.634555E-03 + atom # 442 + Hellmann-Feynman : 0.751906E-01 0.248259E-01 -0.488467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346660E-05 -0.956348E-05 -0.121362E-03 + Hartree pot. SCF incomplete : 0.761967E-07 0.101057E-05 -0.122115E-05 + Pulay + GGA : -0.755410E-01 -0.245669E-01 0.487302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.353795E-03 0.250444E-03 -0.128772E-02 + atom # 443 + Hellmann-Feynman : 0.546410E-01 -0.513013E-01 0.769914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127347E-04 0.406323E-04 0.213216E-03 + Hartree pot. SCF incomplete : -0.232506E-06 -0.651602E-05 -0.539826E-05 + Pulay + GGA : -0.546790E-01 0.509487E-01 -0.775980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.509594E-04 -0.318485E-03 -0.585758E-02 + atom # 444 + Hellmann-Feynman : -0.178740E-01 0.102637E-01 -0.491799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117692E-04 0.524417E-05 -0.223721E-03 + Hartree pot. SCF incomplete : 0.164019E-06 0.137427E-05 0.157602E-05 + Pulay + GGA : 0.174784E-01 -0.100303E-01 0.489868E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.407233E-03 0.240074E-03 -0.215281E-02 + atom # 445 + Hellmann-Feynman : 0.288610E-01 0.225736E-01 0.148547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115028E-05 0.674426E-05 -0.169033E-03 + Hartree pot. SCF incomplete : 0.166230E-05 -0.180257E-06 -0.491777E-05 + Pulay + GGA : -0.293162E-01 -0.219994E-01 -0.153734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.454675E-03 0.580726E-03 -0.536183E-02 + atom # 446 + Hellmann-Feynman : 0.997742E-01 -0.445754E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159017E-02 0.809584E-03 0.889338E-02 + Hartree pot. SCF incomplete : 0.187173E-07 -0.191150E-05 0.575643E-05 + Pulay + GGA : -0.100087E+00 0.437406E-01 0.143699E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.127706E-02 -0.271484E-04 0.821111E-01 + atom # 447 + Hellmann-Feynman : 0.134084E+00 -0.773976E-01 0.219612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295326E-03 0.168569E-03 0.168946E-02 + Hartree pot. SCF incomplete : 0.107668E-05 -0.268873E-05 -0.611140E-05 + Pulay + GGA : -0.132871E+00 0.767292E-01 -0.230980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.919075E-03 -0.502533E-03 -0.968420E-02 + atom # 448 + Hellmann-Feynman : 0.150217E+00 -0.194823E+00 -0.201244E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170648E-02 0.133008E-04 -0.830643E-02 + Hartree pot. SCF incomplete : -0.134617E-05 -0.243070E-05 -0.331985E-05 + Pulay + GGA : -0.152334E+00 0.195580E+00 0.207033E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.411190E-03 0.767563E-03 0.495782E-01 + atom # 449 + Hellmann-Feynman : 0.506497E-01 0.294199E-01 0.200092E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113858E-03 0.469336E-04 0.538248E-02 + Hartree pot. SCF incomplete : -0.345748E-06 -0.183309E-06 0.618671E-05 + Pulay + GGA : -0.485750E-01 -0.282253E-01 -0.200654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.218829E-02 0.124132E-02 -0.223495E-03 + atom # 450 + Hellmann-Feynman : -0.903106E-01 0.140249E+00 0.142289E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209213E-03 -0.333221E-03 -0.272764E-02 + Hartree pot. SCF incomplete : -0.488508E-06 0.164599E-07 0.433516E-05 + Pulay + GGA : 0.867834E-01 -0.135906E+00 -0.142996E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.331841E-02 0.400947E-02 -0.734421E-01 + atom # 451 + Hellmann-Feynman : 0.637284E-01 0.368276E-01 -0.138170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101942E-04 0.664176E-05 0.531359E-04 + Hartree pot. SCF incomplete : -0.136603E-06 -0.356420E-07 0.476830E-06 + Pulay + GGA : -0.640680E-01 -0.370235E-01 0.137632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.329506E-03 -0.189246E-03 -0.484786E-03 + atom # 452 + Hellmann-Feynman : 0.546636E-02 0.509209E-01 -0.241516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199082E-04 -0.191934E-06 -0.140987E-02 + Hartree pot. SCF incomplete : -0.134871E-06 0.795976E-06 0.128353E-05 + Pulay + GGA : -0.567014E-02 -0.483090E-01 0.212315E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.184010E-03 0.261251E-02 -0.306100E-01 + atom # 453 + Hellmann-Feynman : 0.291767E-01 0.844596E-02 -0.675643E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454525E-05 0.175366E-05 -0.285789E-03 + Hartree pot. SCF incomplete : 0.106622E-06 -0.432030E-06 -0.135486E-05 + Pulay + GGA : -0.277884E-01 -0.800268E-02 0.660843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.138389E-02 0.444600E-03 -0.150876E-01 + atom # 454 + Hellmann-Feynman : 0.536915E-01 0.310267E-01 0.410940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129167E-04 0.763585E-05 0.522199E-04 + Hartree pot. SCF incomplete : -0.785401E-07 -0.220754E-06 -0.181431E-05 + Pulay + GGA : -0.537294E-01 -0.310436E-01 -0.410965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.250219E-04 -0.949432E-05 0.250042E-04 + atom # 455 + Hellmann-Feynman : 0.383753E-01 0.302103E-01 0.461575E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195364E-04 0.540548E-05 0.198386E-03 + Hartree pot. SCF incomplete : 0.101485E-06 0.856863E-06 0.200701E-05 + Pulay + GGA : -0.386376E-01 -0.303634E-01 -0.462354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.242653E-03 -0.146787E-03 -0.578127E-03 + atom # 456 + Hellmann-Feynman : 0.624626E-01 -0.360469E-01 -0.412187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552113E-05 -0.249223E-05 -0.118892E-03 + Hartree pot. SCF incomplete : 0.426352E-06 0.200566E-06 -0.339436E-06 + Pulay + GGA : -0.627941E-01 0.361187E-01 0.411255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.325539E-03 0.695211E-04 -0.105046E-02 + atom # 457 + Hellmann-Feynman : 0.269015E-02 0.155922E-02 0.592451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.320852E-05 0.133679E-05 0.387384E-03 + Hartree pot. SCF incomplete : 0.784406E-05 0.114340E-05 0.305268E-05 + Pulay + GGA : -0.307224E-02 -0.173519E-02 -0.599287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.371031E-03 -0.173486E-03 -0.644560E-02 + atom # 458 + Hellmann-Feynman : 0.207425E-01 0.224979E-01 -0.409958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346411E-05 -0.995821E-05 -0.247872E-03 + Hartree pot. SCF incomplete : -0.224347E-05 0.158397E-06 -0.223472E-05 + Pulay + GGA : -0.207881E-01 -0.224158E-01 0.409458E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.512895E-04 0.722914E-04 -0.749832E-03 + atom # 459 + Hellmann-Feynman : 0.363736E-01 -0.169261E-01 0.183113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128658E-04 0.128334E-04 -0.191337E-03 + Hartree pot. SCF incomplete : -0.211628E-06 -0.594824E-06 -0.697151E-05 + Pulay + GGA : -0.366820E-01 0.168063E-01 -0.185917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.295756E-03 -0.107577E-03 -0.300248E-02 + atom # 460 + Hellmann-Feynman : 0.123676E+00 0.713229E-01 -0.143063E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298529E-03 0.210407E-03 0.591613E-02 + Hartree pot. SCF incomplete : 0.117565E-05 -0.675413E-06 0.566570E-05 + Pulay + GGA : -0.123772E+00 -0.713435E-01 0.143830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.203224E-03 0.189138E-03 0.825777E-01 + atom # 461 + Hellmann-Feynman : 0.743003E-01 -0.365173E-01 0.244244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.866737E-06 -0.486798E-04 0.206235E-02 + Hartree pot. SCF incomplete : 0.791635E-05 0.598703E-05 -0.788775E-05 + Pulay + GGA : -0.744351E-01 0.363000E-01 -0.255310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : -0.125945E-03 -0.260051E-03 -0.901111E-02 + atom # 462 + Hellmann-Feynman : 0.785329E-02 0.241401E-01 -0.191401E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704880E-03 0.311217E-03 -0.659536E-02 + Hartree pot. SCF incomplete : 0.428940E-07 0.709900E-05 -0.927958E-05 + Pulay + GGA : -0.825645E-02 -0.255290E-01 0.197558E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.301767E-03 -0.107064E-02 0.549677E-01 + atom # 463 + Hellmann-Feynman : 0.584356E-01 -0.568162E-01 0.191502E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.675399E-04 0.345590E-03 0.524342E-02 + Hartree pot. SCF incomplete : 0.366885E-06 -0.600118E-06 0.487230E-05 + Pulay + GGA : -0.568654E-01 0.536627E-01 -0.192512E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.163809E-02 -0.280848E-02 -0.484904E-02 + atom # 464 + Hellmann-Feynman : 0.761977E-01 -0.148136E+00 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148552E-03 0.286232E-03 -0.272756E-02 + Hartree pot. SCF incomplete : 0.395077E-06 -0.324405E-06 0.410893E-05 + Pulay + GGA : -0.742017E-01 0.142908E+00 -0.142998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.184788E-02 -0.494233E-02 -0.734359E-01 + atom # 465 + Hellmann-Feynman : 0.726053E-01 0.430045E-01 -0.155188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360077E-05 -0.215810E-05 0.384191E-04 + Hartree pot. SCF incomplete : -0.345111E-07 -0.356870E-07 -0.307512E-06 + Pulay + GGA : -0.728106E-01 -0.432597E-01 0.154701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.208897E-03 -0.257377E-03 -0.448882E-03 + atom # 466 + Hellmann-Feynman : 0.468078E-01 -0.206577E-01 -0.241576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987864E-05 0.172556E-04 -0.140981E-02 + Hartree pot. SCF incomplete : 0.933055E-06 -0.967333E-06 0.142917E-05 + Pulay + GGA : -0.446114E-01 0.191148E-01 0.212373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.220721E-02 -0.152661E-02 -0.306113E-01 + atom # 467 + Hellmann-Feynman : 0.218996E-01 0.210228E-01 -0.675686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672308E-06 -0.469925E-05 -0.285742E-03 + Hartree pot. SCF incomplete : 0.136721E-06 0.166340E-07 -0.175210E-05 + Pulay + GGA : -0.207935E-01 -0.200886E-01 0.660885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.110552E-02 0.929596E-03 -0.150884E-01 + atom # 468 + Hellmann-Feynman : 0.566204E-01 0.234228E-01 0.427871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470803E-05 0.377989E-05 0.112935E-03 + Hartree pot. SCF incomplete : -0.312145E-06 -0.556445E-06 -0.729569E-06 + Pulay + GGA : -0.565750E-01 -0.238505E-01 -0.428528E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.403658E-04 -0.424472E-03 -0.545007E-03 + atom # 469 + Hellmann-Feynman : 0.453484E-01 0.181525E-01 0.461581E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141026E-04 0.150130E-04 0.198512E-03 + Hartree pot. SCF incomplete : 0.395757E-06 -0.938842E-07 0.241793E-05 + Pulay + GGA : -0.456133E-01 -0.183021E-01 -0.462359E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.250393E-03 -0.134734E-03 -0.577176E-03 + atom # 470 + Hellmann-Feynman : -0.686422E-04 0.721573E-01 -0.412221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780610E-06 0.617968E-05 -0.118000E-03 + Hartree pot. SCF incomplete : -0.155132E-06 -0.491211E-06 -0.681906E-06 + Pulay + GGA : -0.358926E-04 -0.724762E-01 0.411290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.103909E-03 -0.313237E-03 -0.104983E-02 + atom # 471 + Hellmann-Feynman : -0.171953E-01 0.730656E-01 0.769978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.301459E-04 -0.281360E-04 0.213685E-03 + Hartree pot. SCF incomplete : -0.216151E-05 0.319411E-05 -0.612274E-05 + Pulay + GGA : 0.168396E-01 -0.728466E-01 -0.776026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.327718E-03 0.194027E-03 -0.584135E-02 + atom # 472 + Hellmann-Feynman : 0.298497E-01 0.678042E-02 -0.409902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922363E-05 0.139686E-05 -0.247746E-03 + Hartree pot. SCF incomplete : -0.220160E-05 -0.133339E-05 -0.252962E-05 + Pulay + GGA : -0.298052E-01 -0.683520E-02 0.409412E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.330576E-04 -0.547164E-04 -0.740408E-03 + atom # 473 + Hellmann-Feynman : 0.342384E-02 0.400388E-01 0.183107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188058E-04 0.403176E-05 -0.191160E-03 + Hartree pot. SCF incomplete : -0.300519E-06 -0.154001E-06 -0.796002E-05 + Pulay + GGA : -0.370473E-02 -0.401953E-01 -0.185897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.262384E-03 -0.152641E-03 -0.298944E-02 + atom # 474 + Hellmann-Feynman : 0.111457E-01 0.109054E+00 -0.142966E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147934E-02 0.106075E-02 0.891742E-02 + Hartree pot. SCF incomplete : 0.100287E-05 0.248102E-05 0.820062E-05 + Pulay + GGA : -0.120721E-01 -0.108896E+00 0.143698E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.553946E-03 0.122114E-02 0.821125E-01 + atom # 475 + Hellmann-Feynman : 0.553324E-02 0.825509E-01 0.244313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423039E-04 0.230315E-04 0.206119E-02 + Hartree pot. SCF incomplete : 0.124124E-04 -0.117234E-06 -0.615813E-05 + Pulay + GGA : -0.580276E-02 -0.824782E-01 -0.255388E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.299412E-03 0.956138E-04 -0.902053E-02 + atom # 476 + Hellmann-Feynman : 0.249492E-01 -0.556937E-02 -0.191406E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606978E-03 0.470296E-03 -0.658959E-02 + Hartree pot. SCF incomplete : 0.966448E-05 -0.286156E-05 -0.941766E-05 + Pulay + GGA : -0.263423E-01 0.592133E-02 0.197562E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.776397E-03 0.819399E-03 0.549523E-01 + atom # 477 + Hellmann-Feynman : 0.381829E-05 -0.162661E+00 0.195252E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352135E-08 0.337006E-03 0.485303E-02 + Hartree pot. SCF incomplete : 0.913041E-08 -0.784943E-06 0.319152E-05 + Pulay + GGA : -0.374048E-05 0.155511E+00 -0.196382E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.904658E-07 -0.681389E-02 -0.644442E-02 + atom # 478 + Hellmann-Feynman : 0.979378E-01 -0.124028E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210094E-03 0.626625E-03 -0.125487E-02 + Hartree pot. SCF incomplete : 0.212095E-06 -0.383251E-06 0.221757E-05 + Pulay + GGA : -0.941258E-01 0.118485E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.360213E-02 -0.491644E-02 -0.622918E-01 + atom # 479 + Hellmann-Feynman : 0.135227E-04 0.261554E-01 -0.361009E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477697E-08 -0.305095E-04 0.371106E-04 + Hartree pot. SCF incomplete : 0.229633E-08 -0.392564E-06 0.555529E-06 + Pulay + GGA : -0.145163E-04 -0.263284E-01 0.349648E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.986520E-06 -0.203922E-03 -0.109842E-02 + atom # 480 + Hellmann-Feynman : -0.461620E-05 -0.114946E-01 -0.153999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296894E-08 -0.281857E-04 -0.142439E-02 + Hartree pot. SCF incomplete : 0.102128E-07 -0.551458E-06 0.414263E-05 + Pulay + GGA : 0.328793E-05 0.109334E-01 0.127921E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.131508E-05 -0.589857E-03 -0.274983E-01 + atom # 481 + Hellmann-Feynman : 0.453786E-01 -0.415272E-01 -0.684492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302479E-05 -0.324141E-04 -0.294735E-03 + Hartree pot. SCF incomplete : 0.543821E-06 -0.190263E-06 -0.245391E-05 + Pulay + GGA : -0.438057E-01 0.405242E-01 0.667861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.157653E-02 -0.103552E-02 -0.169278E-01 + atom # 482 + Hellmann-Feynman : -0.452986E-05 0.105158E+00 0.510178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.385595E-08 -0.726276E-05 0.126785E-03 + Hartree pot. SCF incomplete : 0.260278E-07 -0.692488E-06 -0.114953E-05 + Pulay + GGA : 0.472444E-05 -0.105906E+00 -0.512508E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.216759E-06 -0.755615E-03 -0.220503E-02 + atom # 483 + Hellmann-Feynman : -0.618918E-05 0.423469E-01 0.497427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149148E-08 0.142920E-04 0.204017E-03 + Hartree pot. SCF incomplete : 0.236537E-07 -0.354821E-06 0.297584E-05 + Pulay + GGA : 0.527240E-05 -0.425404E-01 -0.498267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.894621E-06 -0.179551E-03 -0.633668E-03 + atom # 484 + Hellmann-Feynman : 0.591940E-01 0.526795E-01 -0.488479E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.939682E-05 0.210511E-05 -0.120173E-03 + Hartree pot. SCF incomplete : 0.444190E-06 -0.422824E-06 -0.148142E-05 + Pulay + GGA : -0.591450E-01 -0.531095E-01 0.487312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.400904E-04 -0.428313E-03 -0.128947E-02 + atom # 485 + Hellmann-Feynman : -0.222671E-05 -0.535606E-01 0.826163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338366E-07 0.561546E-04 0.338941E-03 + Hartree pot. SCF incomplete : -0.767822E-07 0.583965E-05 -0.380527E-05 + Pulay + GGA : -0.201591E-05 0.533108E-01 -0.835867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.428557E-05 -0.187846E-03 -0.936845E-02 + atom # 486 + Hellmann-Feynman : -0.138841E-04 -0.205783E-01 -0.491832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266008E-08 -0.110235E-04 -0.221986E-03 + Hartree pot. SCF incomplete : -0.186437E-07 -0.100969E-05 0.267570E-06 + Pulay + GGA : 0.122856E-04 0.201309E-01 0.489911E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.161984E-05 -0.459405E-03 -0.214329E-02 + atom # 487 + Hellmann-Feynman : 0.340274E-01 0.137842E-01 0.148458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646647E-05 -0.264378E-07 -0.165196E-03 + Hartree pot. SCF incomplete : 0.857527E-06 0.186451E-05 -0.780875E-05 + Pulay + GGA : -0.337757E-01 -0.144590E-01 -0.153620E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.259021E-03 -0.672868E-03 -0.533553E-02 + atom # 488 + Hellmann-Feynman : -0.439579E-03 0.117232E+01 -0.138210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.425681E-05 0.542263E-02 0.580293E-02 + Hartree pot. SCF incomplete : 0.941782E-07 0.386065E-05 0.802181E-05 + Pulay + GGA : 0.520579E-03 -0.120200E+01 0.138795E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.768379E-04 -0.242520E-01 0.643605E-01 + atom # 489 + Hellmann-Feynman : 0.162605E-04 0.154954E+00 0.219740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511356E-07 -0.335067E-03 0.169438E-02 + Hartree pot. SCF incomplete : -0.400646E-07 0.313091E-05 -0.424940E-05 + Pulay + GGA : -0.207395E-04 -0.153449E+00 -0.231085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.457016E-05 0.117313E-02 -0.965450E-02 + atom # 490 + Hellmann-Feynman : -0.933154E-01 0.227232E+00 -0.201231E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.891965E-03 0.150518E-02 -0.834360E-02 + Hartree pot. SCF incomplete : 0.216800E-05 0.300676E-05 -0.268960E-05 + Pulay + GGA : 0.928086E-01 -0.229452E+00 0.207014E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.387343E-03 -0.711934E-03 0.494842E-01 + atom # 491 + Hellmann-Feynman : -0.110545E+00 -0.636392E-01 0.197452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.856444E-04 0.304672E-04 0.460025E-02 + Hartree pot. SCF incomplete : 0.266088E-06 0.779589E-07 0.342379E-05 + Pulay + GGA : 0.107870E+00 0.620905E-01 -0.198518E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.258956E-02 -0.151818E-02 -0.605769E-02 + atom # 492 + Hellmann-Feynman : -0.171349E-04 -0.912029E-01 0.146392E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.624852E-08 0.497400E-03 0.515518E-03 + Hartree pot. SCF incomplete : 0.118870E-07 -0.309285E-06 0.179858E-05 + Pulay + GGA : 0.163772E-04 0.871297E-01 -0.146958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.739596E-06 -0.357618E-02 -0.560183E-01 + atom # 493 + Hellmann-Feynman : -0.140275E+00 -0.810078E-01 -0.234256E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357942E-04 -0.200365E-04 -0.871877E-06 + Hartree pot. SCF incomplete : -0.123067E-05 -0.355447E-06 0.115176E-06 + Pulay + GGA : 0.140265E+00 0.809994E-01 -0.501438E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.468349E-04 -0.287947E-04 -0.736451E-03 + atom # 494 + Hellmann-Feynman : -0.204867E-01 -0.717405E-01 -0.183180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135709E-04 -0.157494E-04 -0.143765E-02 + Hartree pot. SCF incomplete : -0.273431E-06 -0.539705E-06 0.553773E-05 + Pulay + GGA : 0.187879E-01 0.685974E-01 0.152419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.171259E-02 -0.315940E-02 -0.321927E-01 + atom # 495 + Hellmann-Feynman : 0.593692E-06 -0.934489E-01 -0.740207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311417E-08 0.236941E-05 -0.309136E-03 + Hartree pot. SCF incomplete : -0.156518E-08 0.825837E-06 -0.359472E-05 + Pulay + GGA : -0.111757E-05 0.899429E-01 0.719003E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.522333E-06 -0.350281E-02 -0.215173E-01 + atom # 496 + Hellmann-Feynman : -0.156480E-01 -0.904501E-02 0.534481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133516E-04 -0.724800E-05 0.113967E-03 + Hartree pot. SCF incomplete : 0.158901E-07 -0.490607E-08 -0.176784E-05 + Pulay + GGA : 0.155081E-01 0.896752E-02 -0.536965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.153240E-03 -0.847517E-04 -0.237228E-02 + atom # 497 + Hellmann-Feynman : -0.208876E-02 -0.300740E-01 0.481810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863006E-06 0.254838E-05 0.211919E-03 + Hartree pot. SCF incomplete : -0.247954E-06 -0.128637E-05 0.245770E-05 + Pulay + GGA : 0.213041E-02 0.297400E-01 -0.483279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.422687E-04 -0.332804E-03 -0.125528E-02 + atom # 498 + Hellmann-Feynman : -0.870441E-06 -0.415133E-01 -0.535582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343819E-08 -0.886320E-05 -0.147767E-03 + Hartree pot. SCF incomplete : 0.132520E-07 0.995548E-08 -0.162124E-05 + Pulay + GGA : 0.443710E-06 0.413662E-01 0.534111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.416916E-06 -0.155945E-03 -0.162019E-02 + atom # 499 + Hellmann-Feynman : -0.178473E+00 -0.103120E+00 0.685060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209709E-04 0.168182E-04 0.402880E-03 + Hartree pot. SCF incomplete : 0.112974E-05 0.487037E-05 -0.293078E-05 + Pulay + GGA : 0.177445E+00 0.102495E+00 -0.697019E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.100589E-02 -0.603382E-03 -0.115590E-01 + atom # 500 + Hellmann-Feynman : 0.125028E-01 0.629225E-01 -0.502136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144181E-04 0.317843E-04 -0.240820E-03 + Hartree pot. SCF incomplete : 0.529259E-06 -0.143532E-05 0.159868E-05 + Pulay + GGA : -0.127560E-01 -0.636416E-01 0.498304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.267064E-03 -0.688813E-03 -0.407051E-02 + atom # 501 + Hellmann-Feynman : 0.409251E-07 -0.472444E-01 0.105395E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689844E-08 0.405450E-04 -0.137630E-03 + Hartree pot. SCF incomplete : 0.474155E-07 0.787115E-06 -0.424561E-05 + Pulay + GGA : -0.127268E-05 0.465422E-01 -0.113505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.117744E-05 -0.660854E-03 -0.825176E-02 + atom # 502 + Hellmann-Feynman : 0.439701E+01 0.253796E+01 -0.511987E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125503E-01 -0.722127E-02 0.165960E-01 + Hartree pot. SCF incomplete : 0.308902E-05 0.243095E-05 0.252626E-05 + Pulay + GGA : -0.438113E+01 -0.252864E+01 0.520969E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.333216E-02 0.210104E-02 0.106415E+00 + atom # 503 + Hellmann-Feynman : -0.204739E+00 -0.216539E+00 0.281086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171516E-03 0.104101E-03 0.211036E-02 + Hartree pot. SCF incomplete : -0.264770E-06 0.787568E-05 -0.375711E-05 + Pulay + GGA : 0.206794E+00 0.219069E+00 -0.289222E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.188314E-02 0.264214E-02 -0.602937E-02 + atom # 504 + Hellmann-Feynman : 0.952695E-04 0.669659E-01 -0.245742E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161974E-06 0.932662E-04 -0.142033E-01 + Hartree pot. SCF incomplete : -0.253038E-07 0.653553E-05 -0.732766E-05 + Pulay + GGA : -0.620632E-04 -0.656288E-01 0.252203E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.330190E-04 0.143686E-02 0.503990E-01 + atom # 505 + Hellmann-Feynman : 0.416618E-04 -0.873988E-03 -0.610936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140616E-07 0.800075E-04 0.191939E-01 + Hartree pot. SCF incomplete : -0.973054E-09 -0.901099E-06 0.944851E-05 + Pulay + GGA : -0.163890E-04 0.835940E-03 0.609038E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.252578E-04 0.410580E-04 0.216874E-03 + atom # 506 + Hellmann-Feynman : -0.578764E-04 -0.141386E-03 0.992518E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328297E-05 0.129797E-04 -0.538131E+00 + Hartree pot. SCF incomplete : -0.269880E-09 0.552922E-07 -0.674018E-05 + Pulay + GGA : 0.532478E-04 0.130808E-03 -0.940226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.134584E-05 0.245671E-05 -0.152210E-01 + atom # 507 + Hellmann-Feynman : -0.698587E-05 0.203382E-03 0.164034E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190475E-05 -0.251963E-04 -0.426394E-01 + Hartree pot. SCF incomplete : -0.132131E-07 0.361363E-07 -0.745720E-05 + Pulay + GGA : 0.554784E-05 -0.690408E-04 -0.132925E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.453512E-06 0.109181E-03 0.268445E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1992E-05 + | Change of sum of eigenvalues : -0.1455E-01 eV + | Change of total energy : -0.1901E-07 eV + | Change of forces : 0.3551E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 553.402 s 553.407 s + | Charge density & force component update : 449.882 s 449.909 s + | Density mixing : 0.065 s 0.019 s + | Hartree multipole update : 0.094 s 0.094 s + | Hartree multipole summation : 26.178 s 26.180 s + | Hartree pot. SCF incomplete forces : 18.082 s 18.084 s + | Integration : 24.753 s 24.754 s + | Solution of K.-S. eqns. : 34.273 s 34.278 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240614, Time : 025133.593 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000002290 + | Charge integration error : 0.0000002290 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.261774E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.261956E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128401 eV/Angstrom + | Dipole correction potential jump : -0.13737902 eV + Time summed over all CPUs for potential: real work 12438.949 s, elapsed 13208.456 s + | RMS charge density error from multipole expansion : 0.425549E-01 + | Average real-space part of the electrostatic potential : -0.24853324 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.204 s, elapsed 12620.701 s + | Time get_set_full_local_matrix_scalapack: 2.010599 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.632 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98308426 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815010 eV (relative to internal zero) + | Occupation number: 1.99960716 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089581 eV (relative to internal zero) + | Occupation number: 0.75694635 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725429 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726017 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97029350 Ha -13298366.06510198 eV + | XC energy correction : -34227.77906102 Ha -931385.25661038 eV + | XC potential correction : 44477.64651230 Ha 1210298.34090126 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67701615 Ha 25950.87197527 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016786 Ha -0.00456766 eV + | --------------------------- + | Total energy : -839808.62835310 Ha -22852355.49253379 eV + | Total energy, T -> 0 : -839808.62852096 Ha -22852355.49710145 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62868882 Ha -22852355.50166911 eV + + Derived energy quantities: + | Kinetic energy : 852309.80355053 Ha 23192529.77753286 eV + | Electrostatic energy : -1657890.65284261 Ha -45113500.01345628 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281162 Ha -2.25341888 eV + | Sum of eigenvalues per atom : -26229.51886608 eV + | Total energy (T->0) per atom : -45073.67948146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949047 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.297 s + | Time get_set_full_local_matrix_scalapack: 1.849713 s + Time summed over all CPUs for getting density from density matrix: real work 18134.737 s, elapsed 19945.816 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.418 s + | Time get_set_full_local_matrix_scalapack: 1.747440 s + Evaluating density matrix + Finished density matrix calculation + | Time : 78.658 s + | Time get_set_full_local_matrix_scalapack: 2.287502 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.335171E-05 0.127769E+00 0.197455E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166240E-07 -0.117683E-03 0.460006E-02 + Hartree pot. SCF incomplete : 0.163543E-07 -0.576547E-06 0.441083E-05 + Pulay + GGA : 0.353028E-05 -0.124683E+00 -0.198521E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.178297E-06 0.296755E-02 -0.605461E-02 + atom # 2 + Hellmann-Feynman : 0.790333E-01 0.457393E-01 0.146394E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466211E-03 -0.309967E-03 0.515808E-03 + Hartree pot. SCF incomplete : 0.478669E-06 -0.282710E-06 -0.136928E-06 + Pulay + GGA : -0.755117E-01 -0.437052E-01 -0.146959E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.305590E-02 0.172383E-02 -0.560126E-01 + atom # 3 + Hellmann-Feynman : -0.154773E-04 0.161962E+00 -0.238452E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.530326E-08 0.419774E-04 -0.856153E-06 + Hartree pot. SCF incomplete : -0.285564E-08 0.912474E-06 0.120283E-06 + Pulay + GGA : 0.155637E-04 -0.161951E+00 -0.496357E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.782578E-07 0.538822E-04 -0.735546E-03 + atom # 4 + Hellmann-Feynman : -0.109710E-04 -0.893698E-05 -0.173371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103662E-08 -0.196907E-06 -0.142177E-02 + Hartree pot. SCF incomplete : -0.108044E-07 0.455877E-06 -0.753727E-07 + Pulay + GGA : 0.932666E-05 -0.350254E-04 0.146564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.165413E-05 -0.437034E-04 -0.282292E-01 + atom # 5 + Hellmann-Feynman : 0.809364E-01 0.466432E-01 -0.740168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207981E-05 -0.126483E-05 -0.309425E-03 + Hartree pot. SCF incomplete : 0.150638E-06 0.326958E-07 -0.599242E-05 + Pulay + GGA : -0.779281E-01 -0.449405E-01 0.718968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.300630E-02 0.170145E-02 -0.215152E-01 + atom # 6 + Hellmann-Feynman : -0.643003E-05 0.180444E-01 0.534402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873213E-08 0.158504E-04 0.113653E-03 + Hartree pot. SCF incomplete : 0.116346E-07 -0.368125E-07 0.247685E-05 + Pulay + GGA : 0.650735E-05 -0.178820E-01 -0.536886E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.802190E-07 0.178217E-03 -0.236828E-02 + atom # 7 + Hellmann-Feynman : -0.138345E-04 -0.656182E-04 0.552533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108436E-07 0.407423E-06 0.257716E-03 + Hartree pot. SCF incomplete : 0.224213E-07 0.221922E-06 0.216323E-05 + Pulay + GGA : 0.131021E-04 0.628062E-04 -0.554411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.720889E-06 -0.218262E-05 -0.161789E-02 + atom # 8 + Hellmann-Feynman : 0.360405E-01 0.207306E-01 -0.535565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817774E-05 0.476620E-05 -0.147940E-03 + Hartree pot. SCF incomplete : 0.104209E-06 0.144073E-06 0.687046E-06 + Pulay + GGA : -0.359141E-01 -0.206589E-01 0.534090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.134737E-03 0.765690E-04 -0.162169E-02 + atom # 9 + Hellmann-Feynman : -0.143873E-04 0.205823E+00 0.685123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530745E-08 -0.235893E-04 0.400469E-03 + Hartree pot. SCF incomplete : 0.398275E-07 -0.267802E-05 0.582678E-05 + Pulay + GGA : 0.126753E-04 -0.204615E+00 -0.697106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.166683E-05 0.118257E-02 -0.115771E-01 + atom # 10 + Hellmann-Feynman : -0.155541E-05 -0.422360E-04 -0.425051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376648E-08 -0.192711E-06 -0.246285E-03 + Hartree pot. SCF incomplete : 0.105567E-07 -0.120650E-06 0.465831E-05 + Pulay + GGA : 0.102757E-05 0.538331E-04 0.420338E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.513522E-06 0.112838E-04 -0.495522E-02 + atom # 11 + Hellmann-Feynman : 0.410432E-01 0.236260E-01 0.105439E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318216E-04 -0.194567E-04 -0.140030E-03 + Hartree pot. SCF incomplete : -0.378700E-06 0.468737E-06 0.391599E-05 + Pulay + GGA : -0.404460E-01 -0.232593E-01 -0.113572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.564906E-03 0.347701E-03 -0.826952E-02 + atom # 12 + Hellmann-Feynman : 0.190247E-03 -0.507735E+01 -0.511831E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.304977E-05 0.144949E-01 0.165565E-01 + Hartree pot. SCF incomplete : 0.467811E-07 -0.200275E-05 0.518527E-05 + Pulay + GGA : -0.327665E-03 0.505894E+01 0.520822E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.134321E-03 -0.392343E-02 0.106471E+00 + atom # 13 + Hellmann-Feynman : -0.646924E-04 -0.347355E-03 0.617528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115227E-06 0.461807E-05 0.144899E-02 + Hartree pot. SCF incomplete : 0.290122E-07 -0.567503E-07 0.333736E-07 + Pulay + GGA : 0.627667E-04 0.279391E-03 -0.626384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.201192E-05 -0.634022E-04 -0.740759E-02 + atom # 14 + Hellmann-Feynman : -0.576359E-01 -0.338687E-01 -0.245642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139817E-04 0.472766E-05 -0.141719E-01 + Hartree pot. SCF incomplete : -0.126875E-05 -0.227092E-05 -0.218695E-05 + Pulay + GGA : 0.563110E-01 0.330837E-01 0.252108E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : -0.134015E-02 -0.782579E-03 0.504821E-01 + atom # 15 + Hellmann-Feynman : -0.100759E+00 0.104526E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194584E-03 -0.247509E-03 0.489536E-02 + Hartree pot. SCF incomplete : -0.114736E-05 0.875568E-06 0.383362E-05 + Pulay + GGA : 0.968405E-01 -0.997161E-01 -0.199512E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.372526E-02 0.456349E-02 -0.430309E-02 + atom # 16 + Hellmann-Feynman : -0.276034E-05 0.119300E+00 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369433E-07 -0.711915E-03 -0.931060E-03 + Hartree pot. SCF incomplete : -0.326312E-08 -0.148138E-07 -0.231601E-05 + Pulay + GGA : 0.227455E-05 -0.113338E+00 -0.144947E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.452106E-06 0.525018E-02 -0.608861E-01 + atom # 17 + Hellmann-Feynman : -0.762856E-01 -0.322696E-01 -0.538237E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101500E-04 0.191267E-04 0.431785E-04 + Hartree pot. SCF incomplete : -0.325128E-06 -0.283058E-06 0.103280E-05 + Pulay + GGA : 0.762939E-01 0.324581E-01 0.528384E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : 0.181920E-04 0.207327E-03 -0.941102E-03 + atom # 18 + Hellmann-Feynman : -0.518943E-01 0.535933E-01 -0.183255E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673122E-05 0.193443E-04 -0.143780E-02 + Hartree pot. SCF incomplete : -0.583409E-06 0.693936E-07 -0.300122E-06 + Pulay + GGA : 0.500586E-01 -0.506145E-01 0.152498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.184305E-02 0.299815E-02 -0.321954E-01 + atom # 19 + Hellmann-Feynman : -0.760573E-05 0.168588E-02 -0.679721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314247E-08 0.201698E-04 -0.298356E-03 + Hartree pot. SCF incomplete : -0.610791E-08 -0.547679E-06 -0.567987E-05 + Pulay + GGA : 0.717032E-05 -0.695798E-03 0.660712E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.438372E-06 0.100970E-02 -0.193125E-01 + atom # 20 + Hellmann-Feynman : -0.570961E-01 -0.730265E-01 0.497421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758629E-05 -0.145505E-05 0.115697E-03 + Hartree pot. SCF incomplete : -0.201034E-06 0.390027E-06 0.250215E-05 + Pulay + GGA : 0.569565E-01 0.734175E-01 -0.499597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.132216E-03 0.389892E-03 -0.205740E-02 + atom # 21 + Hellmann-Feynman : -0.250403E-01 0.167989E-01 0.481838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107197E-05 -0.134558E-05 0.211570E-03 + Hartree pot. SCF incomplete : -0.339339E-06 0.509778E-06 0.136674E-05 + Pulay + GGA : 0.247306E-01 -0.166680E-01 -0.483309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.308954E-03 0.130051E-03 -0.125817E-02 + atom # 22 + Hellmann-Feynman : -0.689843E-06 -0.486079E-01 -0.512392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288778E-08 -0.110048E-04 -0.136991E-03 + Hartree pot. SCF incomplete : -0.336214E-08 0.744053E-06 0.203559E-06 + Pulay + GGA : -0.829266E-07 0.488316E-01 0.510605E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.773244E-06 0.213428E-03 -0.192418E-02 + atom # 23 + Hellmann-Feynman : 0.791490E-01 0.205524E-01 0.803322E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.342240E-04 -0.442484E-04 0.420786E-03 + Hartree pot. SCF incomplete : 0.227176E-05 -0.601255E-05 0.304822E-05 + Pulay + GGA : -0.792306E-01 -0.199229E-01 -0.811847E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.450629E-04 0.579261E-03 -0.810112E-02 + atom # 24 + Hellmann-Feynman : 0.481562E-01 -0.422683E-01 -0.502116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334967E-04 -0.321625E-05 -0.242589E-03 + Hartree pot. SCF incomplete : -0.197347E-06 0.159070E-05 0.603013E-05 + Pulay + GGA : -0.486491E-01 0.428520E-01 0.498282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.459640E-03 0.582072E-03 -0.407070E-02 + atom # 25 + Hellmann-Feynman : 0.735723E-05 -0.755315E-01 0.555538E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165180E-07 -0.227324E-04 -0.156672E-03 + Hartree pot. SCF incomplete : -0.229877E-07 -0.305348E-06 0.700633E-06 + Pulay + GGA : -0.857906E-05 0.771982E-01 -0.627150E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.122830E-05 0.164361E-02 -0.731714E-02 + atom # 26 + Hellmann-Feynman : 0.122714E+00 -0.338210E+00 -0.145883E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163971E-02 -0.916465E-03 0.409706E-02 + Hartree pot. SCF incomplete : -0.196351E-06 0.757398E-06 -0.155433E-05 + Pulay + GGA : -0.123350E+00 0.337628E+00 0.146636E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : 0.100410E-02 -0.149760E-02 0.793933E-01 + atom # 27 + Hellmann-Feynman : -0.854377E-01 0.285137E+00 0.281568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165971E-03 0.102421E-03 0.211387E-02 + Hartree pot. SCF incomplete : 0.222245E-05 -0.675006E-05 0.583969E-07 + Pulay + GGA : 0.866770E-01 -0.288097E+00 -0.289775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.140752E-02 -0.286445E-02 -0.609326E-02 + atom # 28 + Hellmann-Feynman : 0.518521E-04 -0.935847E+00 -0.122982E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145091E-05 0.953991E-03 -0.428212E-02 + Hartree pot. SCF incomplete : 0.510838E-07 -0.125880E-05 -0.456282E-06 + Pulay + GGA : -0.199880E-04 0.922935E+00 0.129865E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.333661E-04 -0.119598E-01 0.645426E-01 + atom # 29 + Hellmann-Feynman : 0.143223E-01 0.247636E-01 0.192788E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218664E-03 -0.500316E-04 0.532938E-02 + Hartree pot. SCF incomplete : 0.778304E-08 0.107576E-06 0.297571E-05 + Pulay + GGA : -0.141440E-01 -0.240841E-01 -0.193600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.397001E-03 0.629588E-03 -0.278393E-02 + atom # 30 + Hellmann-Feynman : -0.358066E-01 0.146273E+00 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.501468E-04 -0.740160E-03 -0.195410E-02 + Hartree pot. SCF incomplete : -0.516744E-06 -0.430997E-06 0.927551E-07 + Pulay + GGA : 0.337737E-01 -0.140980E+00 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.198326E-02 0.455252E-02 -0.667896E-01 + atom # 31 + Hellmann-Feynman : 0.732275E-01 -0.263649E-01 -0.947498E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.694794E-05 0.435899E-05 0.609470E-04 + Hartree pot. SCF incomplete : 0.546778E-07 0.439803E-06 -0.309043E-06 + Pulay + GGA : -0.734144E-01 0.264441E-01 0.936900E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.179872E-03 0.840022E-04 -0.999113E-03 + atom # 32 + Hellmann-Feynman : -0.295479E-01 0.396554E-01 -0.210870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242194E-04 0.117299E-04 -0.142129E-02 + Hartree pot. SCF incomplete : -0.214429E-06 0.979999E-07 -0.279814E-05 + Pulay + GGA : 0.279933E-01 -0.388713E-01 0.181046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.157905E-02 0.795842E-03 -0.312490E-01 + atom # 33 + Hellmann-Feynman : -0.947840E-02 0.742358E-01 -0.708663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220068E-05 -0.400480E-05 -0.286935E-03 + Hartree pot. SCF incomplete : -0.484122E-06 0.978595E-07 -0.551043E-05 + Pulay + GGA : 0.105986E-01 -0.727893E-01 0.690757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.112194E-02 0.144253E-02 -0.181984E-01 + atom # 34 + Hellmann-Feynman : 0.432289E-01 0.181878E-01 0.537772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323629E-06 0.193268E-04 0.842454E-04 + Hartree pot. SCF incomplete : -0.504126E-07 -0.608114E-06 0.254224E-05 + Pulay + GGA : -0.437744E-01 -0.180250E-01 -0.538848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.545896E-03 0.181489E-03 -0.989110E-03 + atom # 35 + Hellmann-Feynman : 0.127226E-01 -0.114771E-01 0.442997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511342E-05 -0.179438E-04 0.181233E-03 + Hartree pot. SCF incomplete : 0.139757E-06 0.736681E-06 0.129694E-05 + Pulay + GGA : -0.125607E-01 0.117678E-01 -0.444114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.156929E-03 0.273432E-03 -0.935161E-03 + atom # 36 + Hellmann-Feynman : -0.470364E-01 0.508633E-01 -0.462973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112534E-05 -0.148934E-05 -0.122703E-03 + Hartree pot. SCF incomplete : -0.545078E-06 0.462677E-06 -0.403674E-07 + Pulay + GGA : 0.469312E-01 -0.507131E-01 0.462293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.106876E-03 0.149180E-03 -0.802562E-03 + atom # 37 + Hellmann-Feynman : 0.700623E-01 -0.111795E+00 0.610644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232001E-04 -0.291113E-05 0.253958E-03 + Hartree pot. SCF incomplete : -0.466265E-05 0.147180E-05 0.130496E-04 + Pulay + GGA : -0.709369E-01 0.112227E+00 -0.616974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.856030E-03 0.430491E-03 -0.606256E-02 + atom # 38 + Hellmann-Feynman : -0.128065E-01 0.623452E-01 -0.476319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516417E-05 -0.100063E-04 -0.224815E-03 + Hartree pot. SCF incomplete : 0.140024E-05 0.635850E-07 0.374308E-05 + Pulay + GGA : 0.128364E-01 -0.618034E-01 0.474177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : 0.364752E-04 0.531819E-03 -0.236321E-02 + atom # 39 + Hellmann-Feynman : -0.114211E+00 0.633206E-01 0.114673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104011E-04 0.584425E-06 -0.122071E-03 + Hartree pot. SCF incomplete : 0.205097E-05 -0.285559E-05 -0.592701E-05 + Pulay + GGA : 0.114113E+00 -0.623013E-01 -0.119077E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.106542E-03 0.101705E-02 -0.453209E-02 + atom # 40 + Hellmann-Feynman : 0.176163E-01 -0.108201E+00 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331402E-04 -0.212089E-03 0.610797E-02 + Hartree pot. SCF incomplete : 0.354587E-06 0.361564E-06 0.365381E-05 + Pulay + GGA : -0.160216E-01 0.107044E+00 0.143015E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.156199E-02 -0.136861E-02 0.823509E-01 + atom # 41 + Hellmann-Feynman : 0.665701E-01 -0.168529E+00 0.260443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192095E-04 0.274636E-04 0.179196E-02 + Hartree pot. SCF incomplete : -0.499187E-05 0.493431E-05 0.313184E-06 + Pulay + GGA : -0.660683E-01 0.168163E+00 -0.271917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.477518E-03 -0.334129E-03 -0.968100E-02 + atom # 42 + Hellmann-Feynman : 0.262706E-01 -0.102940E+00 -0.211994E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890041E-03 0.671281E-03 -0.693776E-02 + Hartree pot. SCF incomplete : -0.136579E-05 -0.211067E-06 0.114812E-05 + Pulay + GGA : -0.260132E-01 0.983456E-01 0.218152E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.114603E-02 -0.392327E-02 0.546471E-01 + atom # 43 + Hellmann-Feynman : 0.284386E-01 0.237600E-03 0.192795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823555E-04 0.186068E-03 0.532932E-02 + Hartree pot. SCF incomplete : 0.143739E-06 0.425660E-06 0.297722E-05 + Pulay + GGA : -0.277577E-01 -0.428146E-03 -0.193606E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.763454E-03 -0.405235E-05 -0.277785E-02 + atom # 44 + Hellmann-Feynman : 0.565533E-01 0.327663E-01 0.142855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205309E-03 -0.159391E-03 -0.295240E-02 + Hartree pot. SCF incomplete : -0.876839E-06 0.171244E-07 -0.604873E-06 + Pulay + GGA : -0.546894E-01 -0.316906E-01 -0.143530E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.165775E-02 0.916241E-03 -0.704999E-01 + atom # 45 + Hellmann-Feynman : 0.137854E-01 0.766327E-01 -0.947018E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.701390E-05 0.484558E-05 0.610834E-04 + Hartree pot. SCF incomplete : 0.400123E-06 0.122186E-06 -0.957597E-06 + Pulay + GGA : -0.138117E-01 -0.768370E-01 0.936428E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.188558E-04 -0.199276E-03 -0.998851E-03 + atom # 46 + Hellmann-Feynman : -0.305831E-01 -0.176567E-01 -0.191562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.368139E-07 -0.188663E-06 -0.140484E-02 + Hartree pot. SCF incomplete : -0.617103E-06 -0.239111E-06 -0.295210E-05 + Pulay + GGA : 0.283977E-01 0.163517E-01 0.164663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.218606E-02 -0.130543E-02 -0.283067E-01 + atom # 47 + Hellmann-Feynman : 0.254777E-01 0.146471E-01 -0.799452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351818E-05 -0.215307E-05 -0.267520E-03 + Hartree pot. SCF incomplete : -0.505627E-06 0.692969E-08 -0.587623E-05 + Pulay + GGA : -0.240624E-01 -0.138634E-01 0.780144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.141136E-02 0.781643E-03 -0.195813E-01 + atom # 48 + Hellmann-Feynman : 0.373121E-01 0.283643E-01 0.537760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162121E-04 -0.905176E-05 0.846352E-04 + Hartree pot. SCF incomplete : -0.207179E-06 0.741228E-07 0.218610E-05 + Pulay + GGA : -0.374481E-01 -0.289141E-01 -0.538830E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.120049E-03 -0.558814E-03 -0.983569E-03 + atom # 49 + Hellmann-Feynman : -0.299835E-01 -0.173077E-01 0.446168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134175E-04 -0.699017E-05 0.209951E-03 + Hartree pot. SCF incomplete : -0.200025E-06 -0.279515E-06 0.147992E-05 + Pulay + GGA : 0.301952E-01 0.174302E-01 -0.447268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : 0.198108E-03 0.115255E-03 -0.888024E-03 + atom # 50 + Hellmann-Feynman : 0.113411E+00 0.654793E-01 -0.469895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598905E-05 -0.316131E-05 -0.111726E-03 + Hartree pot. SCF incomplete : 0.409038E-06 -0.201558E-06 0.319650E-07 + Pulay + GGA : -0.113571E+00 -0.655701E-01 0.468969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.165609E-03 -0.941332E-04 -0.103782E-02 + atom # 51 + Hellmann-Feynman : -0.618625E-01 0.116580E+00 0.610698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.973626E-05 0.229610E-04 0.254728E-03 + Hartree pot. SCF incomplete : -0.855816E-07 -0.329714E-05 0.139707E-04 + Pulay + GGA : 0.617417E-01 -0.117501E+00 -0.617030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.111138E-03 -0.901299E-03 -0.606246E-02 + atom # 52 + Hellmann-Feynman : 0.398348E-01 0.230419E-01 -0.452706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120373E-04 0.655283E-05 -0.305918E-03 + Hartree pot. SCF incomplete : 0.327210E-07 -0.144842E-06 0.175308E-05 + Pulay + GGA : -0.399028E-01 -0.230591E-01 0.452328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.559425E-04 -0.107599E-04 -0.682017E-03 + atom # 53 + Hellmann-Feynman : 0.353902E-01 0.204935E-01 0.133364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125493E-04 0.673239E-05 -0.177923E-03 + Hartree pot. SCF incomplete : 0.189268E-05 0.606592E-06 -0.438801E-05 + Pulay + GGA : -0.359829E-01 -0.208038E-01 -0.136529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.578307E-03 -0.303005E-03 -0.334726E-02 + atom # 54 + Hellmann-Feynman : -0.847552E-01 0.693316E-01 -0.142250E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231387E-03 0.135125E-03 0.608569E-02 + Hartree pot. SCF incomplete : 0.385999E-06 -0.627836E-06 0.313374E-05 + Pulay + GGA : 0.845290E-01 -0.673552E-01 0.143012E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.457247E-03 0.211084E-02 0.823597E-01 + atom # 55 + Hellmann-Feynman : 0.168601E-01 0.963292E-02 0.186616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453358E-04 -0.277692E-04 0.201892E-02 + Hartree pot. SCF incomplete : -0.141481E-06 -0.131275E-06 0.966639E-07 + Pulay + GGA : -0.177597E-01 -0.100897E-01 -0.196542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.945145E-03 -0.484695E-03 -0.790639E-02 + atom # 56 + Hellmann-Feynman : -0.404889E-01 -0.236303E-01 -0.176523E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516241E-03 0.306510E-03 -0.657904E-02 + Hartree pot. SCF incomplete : -0.639193E-05 -0.303369E-05 -0.651678E-05 + Pulay + GGA : 0.393127E-01 0.229131E-01 0.182625E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.666338E-03 -0.413779E-03 0.544281E-01 + atom # 57 + Hellmann-Feynman : 0.399728E-01 -0.139318E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100735E-03 0.263783E-03 0.489542E-02 + Hartree pot. SCF incomplete : 0.432985E-06 -0.120497E-05 0.261173E-05 + Pulay + GGA : -0.377659E-01 0.133514E+00 -0.199511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.210651E-02 -0.554185E-02 -0.430421E-02 + atom # 58 + Hellmann-Feynman : 0.108716E+00 -0.103928E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.580668E-03 0.352111E-03 -0.195438E-02 + Hartree pot. SCF incomplete : 0.581060E-07 0.388948E-06 -0.335484E-07 + Pulay + GGA : -0.105152E+00 0.995200E-01 -0.144554E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.298336E-02 -0.405508E-02 -0.667921E-01 + atom # 59 + Hellmann-Feynman : -0.661426E-01 -0.499246E-01 -0.537654E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212173E-04 0.242529E-06 0.431854E-04 + Hartree pot. SCF incomplete : 0.111254E-06 -0.328775E-06 -0.457192E-06 + Pulay + GGA : 0.663093E-01 0.498347E-01 0.527830E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.187993E-03 -0.899923E-04 -0.939624E-03 + atom # 60 + Hellmann-Feynman : 0.194517E-01 -0.453996E-01 -0.210953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172591E-05 -0.271101E-04 -0.142118E-02 + Hartree pot. SCF incomplete : 0.301639E-06 -0.524412E-06 -0.213711E-05 + Pulay + GGA : -0.195187E-01 0.435996E-01 0.181126E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : -0.683814E-04 -0.182764E-02 -0.312510E-01 + atom # 61 + Hellmann-Feynman : 0.595577E-01 -0.453139E-01 -0.708703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220544E-05 0.391062E-05 -0.286804E-03 + Hartree pot. SCF incomplete : 0.271210E-07 -0.756897E-07 -0.532938E-05 + Pulay + GGA : -0.577184E-01 0.455131E-01 0.690793E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.183706E-02 0.203045E-03 -0.182020E-01 + atom # 62 + Hellmann-Feynman : -0.918364E-01 -0.129276E-01 0.497414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265254E-05 0.803912E-05 0.116486E-03 + Hartree pot. SCF incomplete : 0.194178E-06 -0.404830E-06 0.230050E-05 + Pulay + GGA : 0.921011E-01 0.126122E-01 -0.499589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.267565E-03 -0.307797E-03 -0.205530E-02 + atom # 63 + Hellmann-Feynman : -0.363196E-02 0.167659E-01 0.442977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182404E-04 0.540302E-05 0.181355E-03 + Hartree pot. SCF incomplete : 0.983250E-07 -0.282571E-06 0.149064E-05 + Pulay + GGA : 0.396458E-02 -0.167728E-01 -0.444094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.314482E-03 -0.177818E-05 -0.934878E-03 + atom # 64 + Hellmann-Feynman : 0.205511E-01 -0.661270E-01 -0.462981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152679E-05 -0.253825E-06 -0.122382E-03 + Hartree pot. SCF incomplete : 0.154261E-07 -0.443192E-06 -0.448445E-06 + Pulay + GGA : -0.204777E-01 0.659627E-01 0.462299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.719771E-04 -0.165056E-03 -0.804068E-03 + atom # 65 + Hellmann-Feynman : 0.573760E-01 0.582280E-01 0.803228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244850E-04 0.592249E-04 0.422261E-03 + Hartree pot. SCF incomplete : -0.960997E-06 0.599020E-05 0.502666E-05 + Pulay + GGA : -0.569402E-01 -0.586171E-01 -0.811744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.410292E-03 -0.323892E-03 -0.808903E-02 + atom # 66 + Hellmann-Feynman : 0.475154E-01 -0.422026E-01 -0.476343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.544776E-05 0.104624E-04 -0.223628E-03 + Hartree pot. SCF incomplete : -0.706175E-06 0.405531E-06 0.400184E-05 + Pulay + GGA : -0.470351E-01 0.419644E-01 0.474211E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.474195E-03 -0.227338E-03 -0.235086E-02 + atom # 67 + Hellmann-Feynman : -0.223172E-02 -0.130551E+00 0.114616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552818E-05 -0.714011E-05 -0.121571E-03 + Hartree pot. SCF incomplete : -0.621574E-06 0.289404E-05 -0.438001E-05 + Pulay + GGA : 0.303080E-02 0.129958E+00 -0.119018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.792929E-03 -0.597375E-03 -0.452772E-02 + atom # 68 + Hellmann-Feynman : -0.231728E+00 0.274881E+00 -0.145875E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404635E-04 0.193678E-02 0.405350E-02 + Hartree pot. SCF incomplete : -0.244931E-06 -0.815221E-06 -0.289754E-05 + Pulay + GGA : 0.230906E+00 -0.275035E+00 0.146628E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : -0.782245E-03 0.178251E-02 0.793651E-01 + atom # 69 + Hellmann-Feynman : -0.112782E+00 0.141965E+00 0.260385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189144E-04 -0.304706E-04 0.179275E-02 + Hartree pot. SCF incomplete : 0.510674E-05 -0.500318E-05 0.180657E-05 + Pulay + GGA : 0.112613E+00 -0.141284E+00 -0.271840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.145102E-03 0.646121E-03 -0.966000E-02 + atom # 70 + Hellmann-Feynman : -0.757696E-01 0.738359E-01 -0.211990E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100448E-02 0.467456E-03 -0.694987E-02 + Hartree pot. SCF incomplete : -0.127956E-06 -0.215145E-06 0.351623E-06 + Pulay + GGA : 0.718960E-01 -0.714210E-01 0.218146E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.286916E-02 0.288214E-02 0.546083E-01 + atom # 71 + Hellmann-Feynman : 0.110539E+00 -0.636386E-01 0.197452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856685E-04 0.304619E-04 0.460029E-02 + Hartree pot. SCF incomplete : -0.401832E-06 -0.367617E-07 0.366542E-05 + Pulay + GGA : -0.107863E+00 0.620906E-01 -0.198519E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.259020E-02 -0.151754E-02 -0.605825E-02 + atom # 72 + Hellmann-Feynman : 0.103233E+00 -0.595268E-01 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581603E-03 0.294874E-03 -0.930928E-03 + Hartree pot. SCF incomplete : 0.767620E-06 -0.575216E-07 -0.269302E-05 + Pulay + GGA : -0.980737E-01 0.565418E-01 -0.144947E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.457799E-02 -0.269025E-02 -0.608878E-01 + atom # 73 + Hellmann-Feynman : 0.140278E+00 -0.810291E-01 -0.235548E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357844E-04 -0.200436E-04 -0.896621E-06 + Hartree pot. SCF incomplete : 0.887301E-06 -0.191161E-06 -0.489541E-06 + Pulay + GGA : -0.140267E+00 0.810209E-01 -0.497045E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.471611E-04 -0.284324E-04 -0.733979E-03 + atom # 74 + Hellmann-Feynman : 0.204849E-01 -0.717447E-01 -0.183170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135692E-04 -0.157517E-04 -0.143765E-02 + Hartree pot. SCF incomplete : 0.531849E-07 -0.387999E-06 -0.335647E-06 + Pulay + GGA : -0.187858E-01 0.686011E-01 0.152416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.171269E-02 -0.315974E-02 -0.321925E-01 + atom # 75 + Hellmann-Feynman : 0.141196E-02 -0.869783E-03 -0.679749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173618E-04 -0.100905E-04 -0.298162E-03 + Hartree pot. SCF incomplete : 0.391239E-06 0.130797E-06 -0.509288E-05 + Pulay + GGA : -0.528112E-03 0.325977E-03 0.660740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.901598E-03 -0.553766E-03 -0.193129E-01 + atom # 76 + Hellmann-Feynman : 0.156602E-01 -0.906135E-02 0.534470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133499E-04 -0.726055E-05 0.113977E-03 + Hartree pot. SCF incomplete : 0.344909E-07 0.337458E-06 0.209823E-05 + Pulay + GGA : -0.155203E-01 0.898369E-02 -0.536959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.153287E-03 -0.845798E-04 -0.237312E-02 + atom # 77 + Hellmann-Feynman : 0.208895E-02 -0.300741E-01 0.481813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.871129E-06 0.254371E-05 0.211917E-03 + Hartree pot. SCF incomplete : 0.300538E-06 -0.948223E-06 0.191533E-05 + Pulay + GGA : -0.212994E-02 0.297396E-01 -0.483282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.415604E-04 -0.332861E-03 -0.125548E-02 + atom # 78 + Hellmann-Feynman : -0.421765E-01 0.243651E-01 -0.512420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927140E-05 0.544819E-05 -0.136653E-03 + Hartree pot. SCF incomplete : 0.336565E-06 -0.393230E-06 0.116085E-06 + Pulay + GGA : 0.423691E-01 -0.244770E-01 0.510632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.183630E-03 -0.106834E-03 -0.192472E-02 + atom # 79 + Hellmann-Feynman : 0.178453E+00 -0.103121E+00 0.685039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209308E-04 0.167885E-04 0.402879E-03 + Hartree pot. SCF incomplete : -0.333857E-06 0.271794E-05 0.689443E-05 + Pulay + GGA : -0.177431E+00 0.102501E+00 -0.697009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.100036E-02 -0.601418E-03 -0.115607E-01 + atom # 80 + Hellmann-Feynman : -0.125267E-01 0.629240E-01 -0.502156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144189E-04 0.317902E-04 -0.240817E-03 + Hartree pot. SCF incomplete : -0.406263E-06 -0.127727E-05 0.607607E-05 + Pulay + GGA : 0.127790E-01 -0.636436E-01 0.498320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.266319E-03 -0.689073E-03 -0.407102E-02 + atom # 81 + Hellmann-Feynman : -0.654105E-01 0.377851E-01 0.554484E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196680E-04 0.122378E-04 -0.154545E-03 + Hartree pot. SCF incomplete : -0.969354E-06 0.644230E-06 0.183453E-05 + Pulay + GGA : 0.668396E-01 -0.386158E-01 -0.626032E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.140848E-02 -0.817807E-03 -0.730747E-02 + atom # 82 + Hellmann-Feynman : -0.439739E+01 0.253840E+01 -0.511955E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125461E-01 -0.721532E-02 0.165901E-01 + Hartree pot. SCF incomplete : -0.257526E-05 0.103647E-05 0.426023E-05 + Pulay + GGA : 0.438152E+01 -0.252925E+01 0.520945E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.332399E-02 0.194149E-02 0.106493E+00 + atom # 83 + Hellmann-Feynman : 0.204703E+00 -0.216573E+00 0.281092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171573E-03 0.104156E-03 0.211043E-02 + Hartree pot. SCF incomplete : -0.155982E-05 0.737142E-05 0.215984E-05 + Pulay + GGA : -0.206765E+00 0.219105E+00 -0.289233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.189194E-02 0.264304E-02 -0.602891E-02 + atom # 84 + Hellmann-Feynman : -0.810136E+00 0.467627E+00 -0.122965E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.811667E-03 -0.445253E-03 -0.429317E-02 + Hartree pot. SCF incomplete : -0.217772E-06 0.882920E-06 -0.174512E-05 + Pulay + GGA : 0.798864E+00 -0.461219E+00 0.129852E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.104605E-01 0.596369E-02 0.645704E-01 + atom # 85 + Hellmann-Feynman : 0.141011E+00 0.815154E-01 0.195243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308436E-03 -0.196909E-03 0.485311E-02 + Hartree pot. SCF incomplete : 0.615014E-06 0.253312E-06 0.378363E-05 + Pulay + GGA : -0.134822E+00 -0.779465E-01 -0.196373E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.588154E-02 0.337218E-02 -0.644846E-02 + atom # 86 + Hellmann-Feynman : 0.156466E+00 -0.226590E-01 0.144635E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683350E-03 -0.192834E-03 -0.125463E-02 + Hartree pot. SCF incomplete : 0.434547E-06 -0.625186E-07 -0.730181E-06 + Pulay + GGA : -0.149766E+00 0.221268E-01 -0.145245E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.601709E-02 -0.725029E-03 -0.622861E-01 + atom # 87 + Hellmann-Feynman : -0.225746E-01 -0.130449E-01 -0.360496E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270454E-04 0.160935E-04 0.371084E-04 + Hartree pot. SCF incomplete : 0.119502E-06 0.461579E-07 0.860669E-06 + Pulay + GGA : 0.227240E-01 0.131292E-01 0.349113E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.176544E-03 0.100485E-03 -0.110037E-02 + atom # 88 + Hellmann-Feynman : 0.723493E-01 0.181172E-01 -0.183249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202858E-04 -0.410708E-05 -0.143779E-02 + Hartree pot. SCF incomplete : 0.216839E-07 0.760616E-06 -0.161804E-06 + Pulay + GGA : -0.688156E-01 -0.180804E-01 0.152492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.355407E-02 0.334148E-04 -0.321951E-01 + atom # 89 + Hellmann-Feynman : 0.586140E-01 -0.185651E-01 -0.684451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297652E-04 0.137123E-04 -0.295015E-03 + Hartree pot. SCF incomplete : 0.402945E-06 0.131781E-06 -0.549755E-05 + Pulay + GGA : -0.569895E-01 0.176544E-01 0.667826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.165468E-02 -0.896895E-03 -0.169259E-01 + atom # 90 + Hellmann-Feynman : -0.910325E-01 -0.525946E-01 0.510158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.732507E-05 0.416595E-05 0.125483E-03 + Hartree pot. SCF incomplete : -0.179542E-07 0.928738E-07 0.224145E-05 + Pulay + GGA : 0.916819E-01 0.529695E-01 -0.512490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.656769E-03 0.379073E-03 -0.220450E-02 + atom # 91 + Hellmann-Feynman : 0.270553E-01 0.132385E-01 0.481825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183070E-05 0.303731E-06 0.211617E-03 + Hartree pot. SCF incomplete : 0.339409E-06 0.272091E-06 0.127873E-05 + Pulay + GGA : -0.267862E-01 -0.130383E-01 -0.483294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.267593E-03 0.200811E-03 -0.125666E-02 + atom # 92 + Hellmann-Feynman : -0.160672E-01 -0.775095E-01 -0.488516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.595781E-05 0.748577E-05 -0.121341E-03 + Hartree pot. SCF incomplete : 0.138118E-06 0.201682E-06 0.343721E-06 + Pulay + GGA : 0.164671E-01 0.776806E-01 0.487349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.394117E-03 0.178757E-03 -0.128740E-02 + atom # 93 + Hellmann-Feynman : 0.466028E-01 0.267166E-01 0.826314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391514E-04 -0.252922E-04 0.333113E-03 + Hartree pot. SCF incomplete : -0.115598E-05 -0.208159E-05 0.694455E-05 + Pulay + GGA : -0.463981E-01 -0.265657E-01 -0.836068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.164441E-03 0.123569E-03 -0.941367E-02 + atom # 94 + Hellmann-Feynman : -0.607511E-01 -0.205796E-01 -0.502132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189417E-04 -0.285433E-04 -0.242321E-03 + Hartree pot. SCF incomplete : -0.220635E-06 0.248415E-06 0.491607E-05 + Pulay + GGA : 0.614969E-01 0.207293E-01 0.498293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.726553E-03 0.121494E-03 -0.407634E-02 + atom # 95 + Hellmann-Feynman : 0.515511E-02 -0.362991E-01 0.148497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.762363E-05 -0.620214E-05 -0.169340E-03 + Hartree pot. SCF incomplete : -0.504168E-07 -0.897138E-07 0.285129E-05 + Pulay + GGA : -0.444476E-02 0.364374E-01 -0.153697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.717917E-03 0.132000E-03 -0.536686E-02 + atom # 96 + Hellmann-Feynman : -0.101490E+01 -0.585405E+00 -0.138215E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456674E-02 -0.258432E-02 0.577045E-02 + Hartree pot. SCF incomplete : -0.718661E-07 -0.471930E-06 -0.518048E-06 + Pulay + GGA : 0.104054E+01 0.600063E+00 0.138802E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.210714E-01 0.120726E-01 0.644718E-01 + atom # 97 + Hellmann-Feynman : 0.289988E+00 -0.691195E-01 0.281507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551329E-05 -0.197283E-03 0.210332E-02 + Hartree pot. SCF incomplete : -0.871923E-06 -0.306341E-06 0.741860E-06 + Pulay + GGA : -0.293225E+00 0.695837E-01 -0.289708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.323155E-02 0.266619E-03 -0.609676E-02 + atom # 98 + Hellmann-Feynman : -0.243518E+00 -0.326967E-01 -0.201233E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.838876E-03 -0.147476E-02 -0.829321E-02 + Hartree pot. SCF incomplete : -0.912610E-06 -0.262902E-05 0.218165E-05 + Pulay + GGA : 0.245290E+00 0.342389E-01 0.207018E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.932142E-03 0.647603E-04 0.495607E-01 + atom # 99 + Hellmann-Feynman : 0.100742E+00 0.104532E+00 0.198590E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194642E-03 -0.247485E-03 0.489532E-02 + Hartree pot. SCF incomplete : 0.115435E-05 0.864232E-06 0.383623E-05 + Pulay + GGA : -0.968243E-01 -0.997219E-01 -0.199510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.372443E-02 0.456306E-02 -0.430298E-02 + atom # 100 + Hellmann-Feynman : 0.585171E-01 0.147014E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.473191E-03 -0.556270E-03 -0.125460E-02 + Hartree pot. SCF incomplete : 0.503683E-06 -0.719721E-07 -0.367115E-06 + Pulay + GGA : -0.556296E-01 -0.140940E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.241480E-02 0.551739E-02 -0.622910E-01 + atom # 101 + Hellmann-Feynman : 0.762859E-01 -0.322623E-01 -0.538182E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101392E-04 0.191358E-04 0.431665E-04 + Hartree pot. SCF incomplete : 0.321090E-06 -0.289526E-06 0.105356E-05 + Pulay + GGA : -0.762945E-01 0.324506E-01 0.528339E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : -0.184114E-04 0.207111E-03 -0.940116E-03 + atom # 102 + Hellmann-Feynman : 0.518559E-01 0.535819E-01 -0.183231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672901E-05 0.193435E-04 -0.143780E-02 + Hartree pot. SCF incomplete : 0.593055E-06 0.654235E-07 -0.309532E-06 + Pulay + GGA : -0.500215E-01 -0.506039E-01 0.152475E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.184179E-02 0.299740E-02 -0.321945E-01 + atom # 103 + Hellmann-Feynman : 0.132678E-01 0.600399E-01 -0.684480E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267240E-04 0.188154E-04 -0.295159E-03 + Hartree pot. SCF incomplete : 0.438720E-06 -0.458515E-06 -0.543059E-05 + Pulay + GGA : -0.132158E-01 -0.582246E-01 0.667851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.791451E-04 0.183369E-02 -0.169292E-01 + atom # 104 + Hellmann-Feynman : 0.571073E-01 -0.730223E-01 0.497422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758729E-05 -0.145182E-05 0.115690E-03 + Hartree pot. SCF incomplete : 0.192252E-06 0.378463E-06 0.248562E-05 + Pulay + GGA : -0.569679E-01 0.734136E-01 -0.499597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.131992E-03 0.390230E-03 -0.205713E-02 + atom # 105 + Hellmann-Feynman : 0.250299E-01 0.168123E-01 0.481836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108466E-05 -0.133740E-05 0.211587E-03 + Hartree pot. SCF incomplete : 0.337776E-06 0.495321E-06 0.138397E-05 + Pulay + GGA : -0.247197E-01 -0.166816E-01 -0.483308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.309514E-03 0.129872E-03 -0.125893E-02 + atom # 106 + Hellmann-Feynman : -0.751761E-01 0.248394E-01 -0.488476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345621E-05 -0.955784E-05 -0.121364E-03 + Hartree pot. SCF incomplete : 0.408931E-07 0.639227E-06 0.433651E-06 + Pulay + GGA : 0.755258E-01 -0.245798E-01 0.487309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.353200E-03 0.250693E-03 -0.128810E-02 + atom # 107 + Hellmann-Feynman : -0.791787E-01 0.205537E-01 0.803323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.342504E-04 -0.443091E-04 0.420848E-03 + Hartree pot. SCF incomplete : -0.209638E-05 -0.606724E-05 0.310162E-05 + Pulay + GGA : 0.792568E-01 -0.199218E-01 -0.811846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.417802E-04 0.581521E-03 -0.809880E-02 + atom # 108 + Hellmann-Feynman : -0.481663E-01 -0.422644E-01 -0.502109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334850E-04 -0.321181E-05 -0.242582E-03 + Hartree pot. SCF incomplete : 0.170250E-06 0.157237E-05 0.598962E-05 + Pulay + GGA : 0.486576E-01 0.428476E-01 0.498276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.457986E-03 0.581581E-03 -0.406976E-02 + atom # 109 + Hellmann-Feynman : -0.288375E-01 0.225937E-01 0.148542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112338E-05 0.674458E-05 -0.169025E-03 + Hartree pot. SCF incomplete : -0.128436E-05 0.137400E-06 0.111133E-05 + Pulay + GGA : 0.292919E-01 -0.220197E-01 -0.153737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.454180E-03 0.580826E-03 -0.536306E-02 + atom # 110 + Hellmann-Feynman : -0.122630E+00 -0.338487E+00 -0.145885E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163893E-02 -0.920214E-03 0.409938E-02 + Hartree pot. SCF incomplete : 0.229239E-06 0.626411E-06 -0.163926E-05 + Pulay + GGA : 0.123179E+00 0.338032E+00 0.146637E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : -0.109044E-02 -0.137497E-02 0.792965E-01 + atom # 111 + Hellmann-Feynman : 0.853788E-01 0.285144E+00 0.281576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166285E-03 0.102238E-03 0.211402E-02 + Hartree pot. SCF incomplete : -0.214001E-05 -0.668993E-05 0.171795E-07 + Pulay + GGA : -0.866197E-01 -0.288104E+00 -0.289783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.140937E-02 -0.286407E-02 -0.609229E-02 + atom # 112 + Hellmann-Feynman : -0.150060E+00 -0.194770E+00 -0.201265E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170622E-02 0.120083E-04 -0.830668E-02 + Hartree pot. SCF incomplete : -0.150492E-05 -0.434068E-05 0.359448E-05 + Pulay + GGA : 0.152270E+00 0.195531E+00 0.207055E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.502161E-03 0.768905E-03 0.495962E-01 + atom # 113 + Hellmann-Feynman : -0.157506E-04 0.191063E+00 0.187382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.585767E-08 -0.305084E-03 0.538907E-02 + Hartree pot. SCF incomplete : -0.825587E-09 0.572162E-06 0.329930E-05 + Pulay + GGA : 0.146220E-04 -0.184401E+00 -0.188397E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.112362E-05 0.635782E-02 -0.475664E-02 + atom # 114 + Hellmann-Feynman : 0.358257E-01 0.146282E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501086E-04 -0.740149E-03 -0.195423E-02 + Hartree pot. SCF incomplete : 0.514159E-06 -0.434344E-06 0.823346E-07 + Pulay + GGA : -0.337934E-01 -0.140989E+00 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.198271E-02 0.455264E-02 -0.667899E-01 + atom # 115 + Hellmann-Feynman : 0.429881E-05 0.388052E-01 -0.976792E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100446E-07 -0.884997E-05 0.528682E-04 + Hartree pot. SCF incomplete : -0.213506E-08 0.722583E-06 0.114727E-05 + Pulay + GGA : -0.483608E-05 -0.389962E-01 0.966484E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.529355E-06 -0.199138E-03 -0.976759E-03 + atom # 116 + Hellmann-Feynman : -0.215310E-04 0.126027E+00 -0.212451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291674E-08 0.376054E-05 -0.143770E-02 + Hartree pot. SCF incomplete : -0.470901E-08 0.510655E-06 -0.255707E-05 + Pulay + GGA : 0.191911E-04 -0.122257E+00 0.181760E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.234165E-05 0.377439E-02 -0.321319E-01 + atom # 117 + Hellmann-Feynman : 0.949137E-02 0.742495E-01 -0.708665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220749E-05 -0.400806E-05 -0.286924E-03 + Hartree pot. SCF incomplete : 0.478534E-06 0.918484E-07 -0.551594E-05 + Pulay + GGA : -0.106114E-01 -0.728022E-01 0.690759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.112174E-02 0.144333E-02 -0.181991E-01 + atom # 118 + Hellmann-Feynman : -0.620646E-05 0.827530E-01 0.560559E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.756524E-09 -0.509750E-05 0.937468E-04 + Hartree pot. SCF incomplete : 0.121239E-07 0.414381E-06 0.205209E-05 + Pulay + GGA : 0.603375E-05 -0.823132E-01 -0.561998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.159826E-06 0.435151E-03 -0.134376E-02 + atom # 119 + Hellmann-Feynman : -0.131856E-05 -0.881542E-02 0.446836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.541649E-09 -0.826367E-05 0.211378E-03 + Hartree pot. SCF incomplete : 0.485558E-08 0.845843E-06 0.149211E-05 + Pulay + GGA : 0.819852E-07 0.921748E-02 -0.447930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.123227E-05 0.394639E-03 -0.881260E-03 + atom # 120 + Hellmann-Feynman : 0.470399E-01 0.508679E-01 -0.462974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112381E-05 -0.148247E-05 -0.122694E-03 + Hartree pot. SCF incomplete : 0.529144E-06 0.464016E-06 -0.345305E-07 + Pulay + GGA : -0.469351E-01 -0.507174E-01 0.462294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.106424E-03 0.149466E-03 -0.802675E-03 + atom # 121 + Hellmann-Feynman : -0.171885E-05 -0.112115E+00 0.728096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392779E-07 -0.820440E-04 0.407073E-03 + Hartree pot. SCF incomplete : 0.754963E-07 -0.341263E-05 0.302540E-05 + Pulay + GGA : 0.905038E-06 0.112047E+00 -0.734482E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.777595E-06 -0.153188E-03 -0.597561E-02 + atom # 122 + Hellmann-Feynman : -0.175475E-05 0.196364E-01 -0.490006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143885E-07 -0.164413E-04 -0.245648E-03 + Hartree pot. SCF incomplete : 0.396672E-07 0.206793E-06 0.611766E-05 + Pulay + GGA : 0.673445E-06 -0.184733E-01 0.486903E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.102725E-05 0.114690E-02 -0.334233E-02 + atom # 123 + Hellmann-Feynman : 0.114242E+00 0.633222E-01 0.114672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103909E-04 0.557836E-06 -0.122088E-03 + Hartree pot. SCF incomplete : -0.209031E-05 -0.282572E-05 -0.594477E-05 + Pulay + GGA : -0.114145E+00 -0.623020E-01 -0.119073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.105935E-03 0.101792E-02 -0.452894E-02 + atom # 124 + Hellmann-Feynman : -0.173473E-04 -0.375027E-01 -0.141488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545329E-06 -0.295178E-05 0.660726E-02 + Hartree pot. SCF incomplete : -0.993867E-07 0.195451E-05 0.484779E-06 + Pulay + GGA : 0.189420E-05 0.343501E-01 0.142242E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.160978E-04 -0.315362E-02 0.819525E-01 + atom # 125 + Hellmann-Feynman : 0.698874E-05 -0.108369E+00 0.399997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142645E-06 -0.214143E-03 0.218670E-02 + Hartree pot. SCF incomplete : 0.130308E-06 -0.378552E-05 -0.813858E-06 + Pulay + GGA : -0.919029E-05 0.103221E+00 -0.406678E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.221388E-05 -0.536649E-02 -0.449591E-02 + atom # 126 + Hellmann-Feynman : -0.260885E-01 -0.102857E+00 -0.212005E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.888711E-03 0.670852E-03 -0.693776E-02 + Hartree pot. SCF incomplete : 0.135692E-05 -0.316578E-06 0.959718E-06 + Pulay + GGA : 0.259231E-01 0.982615E-01 0.218164E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.105273E-02 -0.392457E-02 0.546573E-01 + atom # 127 + Hellmann-Feynman : 0.552465E-02 0.330108E-02 0.193733E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249627E-05 -0.203306E-04 0.554034E-02 + Hartree pot. SCF incomplete : 0.101353E-06 0.320006E-06 0.222019E-05 + Pulay + GGA : -0.513509E-02 -0.308107E-02 -0.194399E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.387158E-03 0.199996E-03 -0.111264E-02 + atom # 128 + Hellmann-Feynman : 0.861030E-06 0.232872E+00 0.141849E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223055E-07 -0.204821E-03 -0.345233E-02 + Hartree pot. SCF incomplete : -0.945490E-08 0.160698E-05 -0.484920E-06 + Pulay + GGA : -0.653866E-06 -0.225661E+00 -0.142550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.220015E-06 0.700777E-02 -0.735143E-01 + atom # 129 + Hellmann-Feynman : -0.182172E+00 -0.105139E+00 -0.946479E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321347E-04 -0.179594E-04 0.632673E-04 + Hartree pot. SCF incomplete : -0.815772E-06 -0.407609E-06 -0.498118E-06 + Pulay + GGA : 0.182328E+00 0.105228E+00 0.937312E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : 0.122818E-03 0.710644E-04 -0.853919E-03 + atom # 130 + Hellmann-Feynman : 0.505106E-01 0.522500E-01 -0.150732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228577E-05 0.420820E-05 -0.143398E-02 + Hartree pot. SCF incomplete : -0.231335E-07 0.240840E-07 -0.315821E-05 + Pulay + GGA : -0.482056E-01 -0.509468E-01 0.124979E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.230271E-02 0.130745E-02 -0.271907E-01 + atom # 131 + Hellmann-Feynman : 0.893080E-05 -0.441436E-01 -0.770132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107638E-08 0.541432E-05 -0.292137E-03 + Hartree pot. SCF incomplete : -0.454101E-08 0.490723E-06 -0.548087E-05 + Pulay + GGA : -0.750076E-05 0.441582E-01 0.753964E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.142442E-05 0.204880E-04 -0.164661E-01 + atom # 132 + Hellmann-Feynman : -0.890462E-01 -0.513975E-01 0.520116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593910E-05 -0.263832E-05 0.116900E-03 + Hartree pot. SCF incomplete : 0.401654E-06 -0.159038E-06 0.274288E-05 + Pulay + GGA : 0.892411E-01 0.515121E-01 -0.521652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : 0.189405E-03 0.111841E-03 -0.141693E-02 + atom # 133 + Hellmann-Feynman : 0.130019E-01 0.424644E-02 0.452444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.934993E-05 0.101624E-04 0.213959E-03 + Hartree pot. SCF incomplete : -0.272672E-06 0.131873E-06 0.168568E-05 + Pulay + GGA : -0.131293E-01 -0.438640E-02 -0.453529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.118364E-03 -0.129665E-03 -0.869564E-03 + atom # 134 + Hellmann-Feynman : 0.632550E-05 -0.137772E+00 -0.439274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141343E-07 0.114828E-05 -0.106193E-03 + Hartree pot. SCF incomplete : 0.482810E-08 -0.204982E-06 -0.741791E-06 + Pulay + GGA : -0.774163E-05 0.137975E+00 0.437757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.139717E-05 0.203806E-03 -0.162373E-02 + atom # 135 + Hellmann-Feynman : -0.231294E-01 -0.134005E-01 0.678274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473761E-05 0.522473E-05 0.362970E-03 + Hartree pot. SCF incomplete : -0.122437E-05 0.880982E-06 0.737496E-05 + Pulay + GGA : 0.230358E-01 0.133543E-01 -0.686801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.901000E-04 -0.400553E-04 -0.815672E-02 + atom # 136 + Hellmann-Feynman : -0.766794E-01 0.584335E-01 -0.520738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128867E-04 0.136976E-04 -0.257636E-03 + Hartree pot. SCF incomplete : 0.111018E-05 -0.999268E-06 0.439195E-05 + Pulay + GGA : 0.762824E-01 -0.580410E-01 0.518619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.383038E-03 0.405238E-03 -0.237138E-02 + atom # 137 + Hellmann-Feynman : 0.143016E-04 -0.191189E+00 0.156064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362959E-08 -0.247514E-04 -0.121109E-03 + Hartree pot. SCF incomplete : 0.764133E-07 0.342876E-06 -0.220666E-05 + Pulay + GGA : -0.151446E-04 0.191282E+00 -0.160803E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.770156E-06 0.692656E-04 -0.486231E-02 + atom # 138 + Hellmann-Feynman : -0.394206E-02 -0.245013E-02 -0.143328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112963E-03 0.107838E-03 0.553221E-02 + Hartree pot. SCF incomplete : 0.255539E-05 0.233608E-05 0.507566E-05 + Pulay + GGA : 0.354620E-02 0.222829E-02 0.144102E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.280347E-03 -0.111665E-03 0.829003E-01 + atom # 139 + Hellmann-Feynman : 0.383532E-01 -0.111265E+00 0.249269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.835619E-04 -0.102626E-03 0.209680E-02 + Hartree pot. SCF incomplete : -0.125449E-04 0.880882E-07 0.208546E-06 + Pulay + GGA : -0.388494E-01 0.110848E+00 -0.260403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.425176E-03 -0.518740E-03 -0.903702E-02 + atom # 140 + Hellmann-Feynman : 0.814993E-04 -0.777567E-01 -0.188080E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.524923E-06 -0.638025E-04 -0.647280E-02 + Hartree pot. SCF incomplete : -0.965872E-07 0.148122E-05 0.406649E-05 + Pulay + GGA : -0.354745E-04 0.770918E-01 0.194146E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.464532E-04 -0.727221E-03 0.541994E-01 + atom # 141 + Hellmann-Feynman : 0.165289E+00 -0.952698E-01 0.187381E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248168E-03 0.124445E-03 0.538908E-02 + Hartree pot. SCF incomplete : 0.397336E-06 -0.426414E-06 0.225391E-05 + Pulay + GGA : -0.159518E+00 0.919354E-01 -0.188396E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.552340E-02 -0.321035E-02 -0.475505E-02 + atom # 142 + Hellmann-Feynman : 0.201471E+00 -0.116246E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142105E-03 0.409292E-04 -0.345251E-02 + Hartree pot. SCF incomplete : 0.998838E-06 0.152303E-06 -0.360590E-06 + Pulay + GGA : -0.195232E+00 0.112636E+00 -0.142549E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.609819E-02 -0.356832E-02 -0.735215E-01 + atom # 143 + Hellmann-Feynman : 0.336450E-01 -0.194161E-01 -0.976806E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.831576E-05 0.556650E-05 0.527391E-04 + Hartree pot. SCF incomplete : 0.831847E-07 -0.304908E-06 0.569971E-07 + Pulay + GGA : -0.338061E-01 0.195087E-01 0.966527E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.169381E-03 0.978387E-04 -0.975086E-03 + atom # 144 + Hellmann-Feynman : 0.705417E-01 0.176540E-01 -0.150718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263671E-05 -0.423696E-05 -0.143392E-02 + Hartree pot. SCF incomplete : -0.205401E-06 -0.235961E-06 -0.267460E-05 + Pulay + GGA : -0.682213E-01 -0.163699E-01 0.124964E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.232278E-02 0.127971E-02 -0.271905E-01 + atom # 145 + Hellmann-Feynman : -0.382628E-01 0.220555E-01 -0.770160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.474125E-05 -0.273638E-05 -0.292023E-03 + Hartree pot. SCF incomplete : -0.278030E-06 0.144803E-06 -0.535890E-05 + Pulay + GGA : 0.383037E-01 -0.221113E-01 0.753990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.453668E-04 -0.584093E-04 -0.164669E-01 + atom # 146 + Hellmann-Feynman : 0.717406E-01 -0.413551E-01 0.560550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465507E-05 0.274367E-05 0.939957E-04 + Hartree pot. SCF incomplete : -0.990360E-07 -0.514132E-06 0.153082E-05 + Pulay + GGA : -0.713613E-01 0.411358E-01 -0.561986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.374496E-03 -0.217127E-03 -0.134065E-02 + atom # 147 + Hellmann-Feynman : 0.102195E-01 0.918934E-02 0.452459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130254E-04 0.378384E-05 0.213918E-03 + Hartree pot. SCF incomplete : 0.373316E-06 -0.140219E-06 0.160452E-05 + Pulay + GGA : -0.104041E-01 -0.923084E-02 -0.453542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.171253E-03 -0.378536E-04 -0.868159E-03 + atom # 148 + Hellmann-Feynman : -0.119384E+00 0.689515E-01 -0.439281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.898789E-06 -0.747811E-06 -0.106079E-03 + Hartree pot. SCF incomplete : -0.203827E-06 -0.376443E-06 -0.854723E-06 + Pulay + GGA : 0.119561E+00 -0.690512E-01 0.437763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : 0.177850E-03 -0.100777E-03 -0.162440E-02 + atom # 149 + Hellmann-Feynman : -0.971032E-01 0.560198E-01 0.728109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.752662E-04 0.433754E-04 0.404993E-03 + Hartree pot. SCF incomplete : 0.729911E-06 0.561692E-05 0.589187E-05 + Pulay + GGA : 0.970115E-01 -0.559769E-01 -0.734525E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.166234E-03 0.918913E-04 -0.600596E-02 + atom # 150 + Hellmann-Feynman : 0.122894E-01 -0.955112E-01 -0.520774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180531E-04 0.468916E-05 -0.258159E-03 + Hartree pot. SCF incomplete : 0.329980E-06 0.322596E-06 0.407832E-05 + Pulay + GGA : -0.121662E-01 0.949815E-01 0.518659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.141523E-03 -0.524699E-03 -0.236915E-02 + atom # 151 + Hellmann-Feynman : -0.165580E+00 0.956765E-01 0.156073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222086E-04 0.126288E-04 -0.121667E-03 + Hartree pot. SCF incomplete : 0.178566E-06 0.343818E-06 -0.806987E-06 + Pulay + GGA : 0.165644E+00 -0.957188E-01 -0.160819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.419545E-04 -0.292713E-04 -0.486904E-02 + atom # 152 + Hellmann-Feynman : -0.321826E-01 0.184471E-01 -0.141489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493796E-04 0.665358E-04 0.660904E-02 + Hartree pot. SCF incomplete : 0.271168E-05 -0.106569E-05 -0.241552E-05 + Pulay + GGA : 0.294445E-01 -0.168686E-01 0.142243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.278478E-02 0.164397E-02 0.819829E-01 + atom # 153 + Hellmann-Feynman : -0.771148E-01 0.887115E-01 0.249316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.490471E-04 0.126465E-03 0.209541E-02 + Hartree pot. SCF incomplete : -0.507787E-05 -0.570346E-05 0.122002E-06 + Pulay + GGA : 0.764651E-01 -0.889318E-01 -0.260459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.703906E-03 -0.995990E-04 -0.904686E-02 + atom # 154 + Hellmann-Feynman : -0.670356E-01 0.385576E-01 -0.188087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.730523E-04 0.582719E-04 -0.647433E-02 + Hartree pot. SCF incomplete : 0.444238E-06 0.382115E-05 0.390491E-05 + Pulay + GGA : 0.665354E-01 -0.382755E-01 0.194154E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.572802E-03 0.344224E-03 0.542045E-01 + atom # 155 + Hellmann-Feynman : 0.140759E+00 0.352495E-01 0.198586E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295244E-03 -0.730049E-04 0.489553E-02 + Hartree pot. SCF incomplete : 0.108121E-05 0.393057E-06 0.299690E-05 + Pulay + GGA : -0.134632E+00 -0.342649E-01 -0.199507E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.583221E-02 0.911938E-03 -0.430473E-02 + atom # 156 + Hellmann-Feynman : 0.144530E+00 -0.420394E-01 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.630830E-03 0.265279E-03 -0.195447E-02 + Hartree pot. SCF incomplete : -0.198602E-06 0.750345E-07 0.181886E-08 + Pulay + GGA : -0.138934E+00 0.411502E-01 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.496512E-02 -0.623939E-03 -0.667914E-01 + atom # 157 + Hellmann-Feynman : 0.101570E-01 0.822057E-01 -0.537580E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109690E-04 -0.175495E-04 0.430796E-04 + Hartree pot. SCF incomplete : -0.112445E-06 -0.137648E-06 -0.175843E-06 + Pulay + GGA : -0.999596E-02 -0.823067E-01 0.527754E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.171849E-03 -0.118640E-03 -0.939647E-03 + atom # 158 + Hellmann-Feynman : 0.109087E+00 -0.630024E-01 -0.212419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338377E-05 -0.207739E-05 -0.143758E-02 + Hartree pot. SCF incomplete : 0.668627E-06 -0.502797E-06 -0.140869E-05 + Pulay + GGA : -0.105785E+00 0.610528E-01 0.181729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.330603E-02 -0.195214E-02 -0.321294E-01 + atom # 159 + Hellmann-Feynman : 0.690745E-01 -0.289864E-01 -0.708640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.441479E-05 0.114044E-06 -0.286692E-03 + Hartree pot. SCF incomplete : 0.182946E-06 0.299485E-06 -0.519528E-05 + Pulay + GGA : -0.683546E-01 0.272446E-01 0.690735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.715712E-03 -0.174136E-02 -0.181970E-01 + atom # 160 + Hellmann-Feynman : -0.347308E-01 0.859850E-01 0.497446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508770E-05 -0.606902E-05 0.115934E-03 + Hartree pot. SCF incomplete : -0.126737E-06 -0.596718E-07 0.152140E-05 + Pulay + GGA : 0.351368E-01 -0.860514E-01 -0.499623E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.400775E-03 -0.724495E-04 -0.205930E-02 + atom # 161 + Hellmann-Feynman : -0.761813E-02 0.436208E-02 0.446798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.744571E-05 0.474510E-05 0.211329E-03 + Hartree pot. SCF incomplete : 0.164858E-06 -0.878434E-06 0.163503E-05 + Pulay + GGA : 0.796620E-02 -0.456249E-02 -0.447890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.340792E-03 -0.196545E-03 -0.879134E-03 + atom # 162 + Hellmann-Feynman : 0.675872E-01 0.152731E-01 -0.462973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.639197E-06 0.149120E-05 -0.122582E-03 + Hartree pot. SCF incomplete : 0.235783E-06 -0.894670E-07 -0.162128E-06 + Pulay + GGA : -0.674073E-01 -0.152518E-01 0.462292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.179459E-03 0.227776E-04 -0.803700E-03 + atom # 163 + Hellmann-Feynman : -0.215801E-01 -0.789520E-01 0.803372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587373E-04 -0.766265E-05 0.417359E-03 + Hartree pot. SCF incomplete : -0.686040E-06 0.269622E-05 0.672634E-05 + Pulay + GGA : 0.221358E-01 0.787429E-01 -0.811913E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.496244E-03 -0.214094E-03 -0.811705E-02 + atom # 164 + Hellmann-Feynman : 0.170906E-01 -0.983467E-02 -0.489992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139871E-04 0.804619E-05 -0.245412E-03 + Hartree pot. SCF incomplete : -0.403682E-06 -0.596930E-06 0.548287E-05 + Pulay + GGA : -0.160894E-01 0.925160E-02 0.486889E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.986746E-03 -0.575625E-03 -0.334351E-02 + atom # 165 + Hellmann-Feynman : 0.112079E+00 0.671684E-01 0.114621E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470028E-05 0.747318E-05 -0.123605E-03 + Hartree pot. SCF incomplete : 0.192852E-06 0.790574E-06 0.168058E-05 + Pulay + GGA : -0.111166E+00 -0.675693E-01 -0.119034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.917665E-03 -0.392701E-03 -0.453505E-02 + atom # 166 + Hellmann-Feynman : -0.354183E+00 0.631140E-01 -0.145876E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160506E-02 -0.928142E-03 0.406572E-02 + Hartree pot. SCF incomplete : 0.726052E-06 0.224125E-06 -0.412493E-05 + Pulay + GGA : 0.353940E+00 -0.623088E-01 0.146629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : -0.184802E-02 -0.122696E-03 0.793379E-01 + atom # 167 + Hellmann-Feynman : -0.939098E-01 0.540405E-01 0.400042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188327E-03 0.108716E-03 0.218006E-02 + Hartree pot. SCF incomplete : 0.190503E-06 0.445938E-05 -0.463453E-06 + Pulay + GGA : 0.893718E-01 -0.514499E-01 -0.406740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.472619E-02 0.270372E-02 -0.451906E-02 + atom # 168 + Hellmann-Feynman : -0.102069E+00 0.286514E-01 -0.211995E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113662E-03 -0.107306E-02 -0.693172E-02 + Hartree pot. SCF incomplete : -0.207678E-06 0.933449E-06 0.179417E-05 + Pulay + GGA : 0.980773E-01 -0.265400E-01 0.218150E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.387785E-02 0.103927E-02 0.546184E-01 + atom # 169 + Hellmann-Feynman : 0.785353E-01 -0.219291E-01 0.191497E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281965E-03 -0.259514E-03 0.524359E-02 + Hartree pot. SCF incomplete : 0.512239E-06 -0.559297E-07 0.312652E-05 + Pulay + GGA : -0.750241E-01 0.221427E-01 -0.192507E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.322975E-02 -0.459764E-04 -0.484964E-02 + atom # 170 + Hellmann-Feynman : 0.166532E+00 0.822126E-02 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357694E-03 -0.759445E-04 -0.272726E-02 + Hartree pot. SCF incomplete : 0.522683E-06 -0.194429E-06 -0.925107E-06 + Pulay + GGA : -0.161009E+00 -0.733529E-02 -0.142998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.516651E-02 0.809831E-03 -0.734356E-01 + atom # 171 + Hellmann-Feynman : -0.949947E-03 -0.843152E-01 -0.155210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672168E-06 0.522076E-05 0.381444E-04 + Hartree pot. SCF incomplete : -0.136571E-06 0.659303E-07 -0.346363E-06 + Pulay + GGA : 0.106856E-02 0.846165E-01 0.154724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.119146E-03 0.306640E-03 -0.448210E-03 + atom # 172 + Hellmann-Feynman : 0.490992E-01 0.581429E-02 -0.210955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224709E-04 0.149404E-04 -0.142117E-02 + Hartree pot. SCF incomplete : 0.345461E-07 0.416915E-06 -0.195912E-05 + Pulay + GGA : -0.476072E-01 -0.492334E-02 0.181127E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.151450E-02 0.906312E-03 -0.312512E-01 + atom # 173 + Hellmann-Feynman : -0.724943E-02 -0.295346E-01 -0.675636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391792E-05 0.284188E-05 -0.285730E-03 + Hartree pot. SCF incomplete : -0.256091E-06 0.136804E-06 -0.521257E-05 + Pulay + GGA : 0.696666E-02 0.280616E-01 0.660839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.279112E-03 -0.147007E-02 -0.150874E-01 + atom # 174 + Hellmann-Feynman : 0.803040E-02 -0.607205E-01 0.427862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.439185E-05 0.250444E-05 0.111338E-03 + Hartree pot. SCF incomplete : -0.510142E-06 0.150221E-06 0.195270E-05 + Pulay + GGA : -0.763266E-02 0.608989E-01 -0.428528E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.392833E-03 0.181038E-03 -0.552620E-03 + atom # 175 + Hellmann-Feynman : -0.162650E-01 -0.525784E-02 0.442990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131888E-04 0.141274E-04 0.181707E-03 + Hartree pot. SCF incomplete : 0.175913E-06 -0.141438E-06 0.111239E-05 + Pulay + GGA : 0.164382E-01 0.497136E-02 -0.444109E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.160142E-03 -0.272487E-03 -0.935984E-03 + atom # 176 + Hellmann-Feynman : -0.624956E-01 -0.360135E-01 -0.412220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455683E-05 -0.407832E-05 -0.119364E-03 + Hartree pot. SCF incomplete : -0.218714E-06 0.859201E-07 0.954924E-07 + Pulay + GGA : 0.627215E-01 0.362629E-01 0.411289E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.221159E-03 0.245466E-03 -0.105062E-02 + atom # 177 + Hellmann-Feynman : -0.718044E-01 -0.215875E-01 0.769894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427868E-04 -0.998352E-05 0.212252E-03 + Hartree pot. SCF incomplete : 0.809950E-06 -0.213644E-05 0.643032E-05 + Pulay + GGA : 0.714923E-01 0.218433E-01 -0.775969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.268419E-03 0.243641E-03 -0.585632E-02 + atom # 178 + Hellmann-Feynman : 0.604423E-01 -0.200958E-01 -0.476270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103733E-04 -0.157893E-05 -0.224887E-03 + Hartree pot. SCF incomplete : -0.251851E-06 0.149120E-06 0.474240E-05 + Pulay + GGA : -0.599948E-01 0.198145E-01 0.474120E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.436840E-03 -0.282771E-03 -0.236985E-02 + atom # 179 + Hellmann-Feynman : -0.329288E-01 -0.229051E-01 0.183072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.625864E-05 -0.192016E-04 -0.192254E-03 + Hartree pot. SCF incomplete : 0.964618E-07 0.148863E-05 0.385945E-05 + Pulay + GGA : 0.329613E-01 0.232681E-01 -0.185885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.388859E-04 0.345280E-03 -0.300135E-02 + atom # 180 + Hellmann-Feynman : -0.886431E-01 -0.644132E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132828E-03 -0.172280E-02 0.889524E-02 + Hartree pot. SCF incomplete : 0.132273E-05 0.152919E-06 -0.294526E-05 + Pulay + GGA : 0.880218E-01 0.651113E-01 0.143699E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.752845E-03 -0.102456E-02 0.821030E-01 + atom # 181 + Hellmann-Feynman : -0.179230E+00 0.267571E-01 0.260444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369537E-04 0.169015E-05 0.179320E-02 + Hartree pot. SCF incomplete : -0.219600E-06 -0.311040E-06 -0.281967E-06 + Pulay + GGA : 0.178647E+00 -0.269277E-01 -0.271919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.546268E-03 -0.169217E-03 -0.968196E-02 + atom # 182 + Hellmann-Feynman : 0.172942E-01 -0.188940E-01 -0.191420E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.902562E-04 -0.737909E-03 -0.658845E-02 + Hartree pot. SCF incomplete : 0.867939E-06 -0.213962E-05 0.213632E-05 + Pulay + GGA : -0.182325E-01 0.199814E-01 0.197575E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.102762E-02 0.347394E-03 0.549682E-01 + atom # 183 + Hellmann-Feynman : 0.201537E-01 0.792154E-01 0.191500E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349555E-03 -0.142529E-03 0.524344E-02 + Hartree pot. SCF incomplete : 0.300807E-06 0.494779E-06 0.312448E-05 + Pulay + GGA : -0.182099E-01 -0.762846E-01 -0.192510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.159450E-02 0.278879E-02 -0.484913E-02 + atom # 184 + Hellmann-Feynman : 0.852640E-01 0.493365E-01 0.144793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424056E-03 -0.285476E-03 -0.217165E-02 + Hartree pot. SCF incomplete : -0.531566E-08 -0.261112E-06 -0.500462E-06 + Pulay + GGA : -0.813658E-01 -0.470832E-01 -0.145402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.347411E-02 0.196754E-02 -0.630972E-01 + atom # 185 + Hellmann-Feynman : -0.735312E-01 0.413335E-01 -0.155265E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419296E-05 -0.104285E-05 0.382759E-04 + Hartree pot. SCF incomplete : 0.587058E-07 -0.362749E-07 -0.141218E-06 + Pulay + GGA : 0.738534E-01 -0.413865E-01 0.154775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.326459E-03 -0.540920E-04 -0.451385E-03 + atom # 186 + Hellmann-Feynman : 0.998031E-02 0.572070E-02 -0.153920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243039E-04 0.138738E-04 -0.142442E-02 + Hartree pot. SCF incomplete : -0.123319E-06 -0.201974E-06 -0.206868E-05 + Pulay + GGA : -0.953033E-02 -0.550556E-02 0.127851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.474166E-03 0.228812E-03 -0.274959E-01 + atom # 187 + Hellmann-Feynman : -0.324310E-01 -0.187514E-01 -0.676539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136180E-04 -0.789406E-05 -0.293344E-03 + Hartree pot. SCF incomplete : 0.296121E-06 -0.581679E-06 -0.485041E-05 + Pulay + GGA : 0.317809E-01 0.183447E-01 0.658595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.663462E-03 -0.415198E-03 -0.182420E-01 + atom # 188 + Hellmann-Feynman : -0.485752E-01 0.372886E-01 0.427869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259561E-06 -0.575009E-05 0.111559E-03 + Hartree pot. SCF incomplete : -0.285047E-06 0.439721E-06 0.269073E-05 + Pulay + GGA : 0.489281E-01 -0.370316E-01 -0.428536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.352889E-03 0.251727E-03 -0.553040E-03 + atom # 189 + Hellmann-Feynman : -0.366681E-01 -0.212002E-01 0.497486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117770E-04 -0.661788E-05 0.203900E-03 + Hartree pot. SCF incomplete : -0.130027E-06 0.912778E-07 0.972140E-06 + Pulay + GGA : 0.368354E-01 0.212947E-01 -0.498324E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.155363E-03 0.880296E-04 -0.633797E-03 + atom # 190 + Hellmann-Feynman : 0.126509E-01 0.725360E-02 -0.384762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140872E-04 -0.852063E-05 -0.109394E-03 + Hartree pot. SCF incomplete : 0.138636E-06 0.673681E-06 0.815203E-07 + Pulay + GGA : -0.124156E-01 -0.711850E-02 0.384438E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.221337E-03 0.127250E-03 -0.433902E-03 + atom # 191 + Hellmann-Feynman : -0.546348E-01 -0.513102E-01 0.769886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127530E-04 0.406205E-04 0.213188E-03 + Hartree pot. SCF incomplete : -0.125730E-06 -0.186713E-05 0.720870E-05 + Pulay + GGA : 0.546668E-01 0.509550E-01 -0.775963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.446516E-04 -0.316400E-03 -0.585695E-02 + atom # 192 + Hellmann-Feynman : 0.178656E-01 0.102750E-01 -0.491807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117614E-04 0.524246E-05 -0.223706E-03 + Hartree pot. SCF incomplete : -0.615598E-07 0.997252E-06 0.590357E-05 + Pulay + GGA : -0.174716E-01 -0.100411E-01 0.489870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.405678E-03 0.240171E-03 -0.215510E-02 + atom # 193 + Hellmann-Feynman : -0.390337E-01 -0.225096E-01 0.101069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293709E-05 -0.306572E-05 -0.234628E-03 + Hartree pot. SCF incomplete : 0.152432E-05 0.369523E-06 0.958575E-06 + Pulay + GGA : 0.391889E-01 0.226141E-01 -0.103558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.153843E-03 0.101798E-03 -0.272342E-02 + atom # 194 + Hellmann-Feynman : -0.100177E+00 -0.447285E-01 -0.142966E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159344E-02 0.807678E-03 0.889335E-02 + Hartree pot. SCF incomplete : 0.922726E-06 -0.157052E-05 0.157451E-05 + Pulay + GGA : 0.100461E+00 0.439266E-01 0.143697E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.130815E-02 0.414400E-05 0.820407E-01 + atom # 195 + Hellmann-Feynman : -0.134053E+00 -0.773916E-01 0.219575E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295210E-03 0.168540E-03 0.168941E-02 + Hartree pot. SCF incomplete : -0.383726E-06 -0.462588E-05 0.654073E-06 + Pulay + GGA : 0.132832E+00 0.767286E-01 -0.230946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.926496E-03 -0.499094E-03 -0.968052E-02 + atom # 196 + Hellmann-Feynman : -0.519529E-01 -0.303063E-01 -0.183727E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109875E-02 -0.613751E-03 -0.742116E-02 + Hartree pot. SCF incomplete : 0.460539E-06 -0.358158E-05 0.299292E-05 + Pulay + GGA : 0.526886E-01 0.306993E-01 0.189869E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.362546E-03 -0.224351E-03 0.540061E-01 + atom # 197 + Hellmann-Feynman : -0.143125E-01 0.247528E-01 0.192788E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218699E-03 -0.500171E-04 0.532937E-02 + Hartree pot. SCF incomplete : 0.526593E-08 0.106501E-06 0.298052E-05 + Pulay + GGA : 0.141345E-01 -0.240742E-01 -0.193600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.396697E-03 0.628745E-03 -0.278420E-02 + atom # 198 + Hellmann-Feynman : 0.902878E-01 0.140261E+00 0.142289E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209226E-03 -0.333204E-03 -0.272742E-02 + Hartree pot. SCF incomplete : 0.783100E-06 0.160898E-06 -0.584828E-06 + Pulay + GGA : -0.867624E-01 -0.135918E+00 -0.142996E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.331701E-02 0.401014E-02 -0.734425E-01 + atom # 199 + Hellmann-Feynman : -0.732405E-01 -0.263542E-01 -0.947552E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695312E-05 0.436900E-05 0.609584E-04 + Hartree pot. SCF incomplete : -0.532347E-07 0.448160E-06 -0.284314E-06 + Pulay + GGA : 0.734274E-01 0.264321E-01 0.936950E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.179934E-03 0.826976E-04 -0.999500E-03 + atom # 200 + Hellmann-Feynman : 0.295552E-01 0.396974E-01 -0.210855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242134E-04 0.117324E-04 -0.142130E-02 + Hartree pot. SCF incomplete : 0.226364E-06 0.994469E-07 -0.279315E-05 + Pulay + GGA : -0.280023E-01 -0.389121E-01 0.181030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.157736E-02 0.797101E-03 -0.312487E-01 + atom # 201 + Hellmann-Feynman : -0.291708E-01 0.846059E-02 -0.675625E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454277E-05 0.175221E-05 -0.285790E-03 + Hartree pot. SCF incomplete : -0.581434E-07 -0.105735E-06 -0.505438E-05 + Pulay + GGA : 0.277824E-01 -0.801695E-02 0.660828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.138398E-02 0.445289E-03 -0.150869E-01 + atom # 202 + Hellmann-Feynman : -0.432152E-01 0.181894E-01 0.537776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316680E-06 0.193346E-04 0.842407E-04 + Hartree pot. SCF incomplete : 0.207994E-07 -0.609624E-06 0.252814E-05 + Pulay + GGA : 0.437613E-01 -0.180265E-01 -0.538852E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.546468E-03 0.181625E-03 -0.989320E-03 + atom # 203 + Hellmann-Feynman : -0.127079E-01 -0.114656E-01 0.442995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.511987E-05 -0.179340E-04 0.181227E-03 + Hartree pot. SCF incomplete : -0.146772E-06 0.741478E-06 0.129659E-05 + Pulay + GGA : 0.125465E-01 0.117564E-01 -0.444113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.156420E-03 0.273658E-03 -0.935207E-03 + atom # 204 + Hellmann-Feynman : -0.624689E-01 -0.360441E-01 -0.412197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.550184E-05 -0.248913E-05 -0.118891E-03 + Hartree pot. SCF incomplete : -0.490631E-07 0.243161E-06 0.643701E-06 + Pulay + GGA : 0.627987E-01 0.361159E-01 0.411264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.324206E-03 0.695271E-04 -0.105146E-02 + atom # 205 + Hellmann-Feynman : -0.700854E-01 -0.111796E+00 0.610657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231798E-04 -0.288473E-05 0.253959E-03 + Hartree pot. SCF incomplete : 0.454885E-05 0.146706E-05 0.132382E-04 + Pulay + GGA : 0.709541E-01 0.112227E+00 -0.616983E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.850083E-03 0.429335E-03 -0.605951E-02 + atom # 206 + Hellmann-Feynman : 0.128053E-01 0.623446E-01 -0.476313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517095E-05 -0.100027E-04 -0.224788E-03 + Hartree pot. SCF incomplete : -0.143503E-05 0.100945E-06 0.378599E-05 + Pulay + GGA : -0.128354E-01 -0.618020E-01 0.474170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : -0.366848E-04 0.532677E-03 -0.236409E-02 + atom # 207 + Hellmann-Feynman : -0.363914E-01 -0.169285E-01 0.183078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128559E-04 0.128307E-04 -0.191377E-03 + Hartree pot. SCF incomplete : 0.442821E-06 -0.111249E-05 -0.336314E-05 + Pulay + GGA : 0.366972E-01 0.168098E-01 -0.185884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.293351E-03 -0.106990E-03 -0.300055E-02 + atom # 208 + Hellmann-Feynman : -0.177903E-01 -0.108232E+00 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321947E-04 -0.212635E-03 0.610757E-02 + Hartree pot. SCF incomplete : -0.356622E-06 0.346009E-06 0.350120E-05 + Pulay + GGA : 0.161598E-01 0.107081E+00 0.143014E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.159863E-02 -0.136290E-02 0.823191E-01 + atom # 209 + Hellmann-Feynman : -0.665718E-01 -0.168467E+00 0.260381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190467E-04 0.275479E-04 0.179184E-02 + Hartree pot. SCF incomplete : 0.469939E-05 0.490884E-05 0.270771E-06 + Pulay + GGA : 0.660653E-01 0.168102E+00 -0.271844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.482804E-03 -0.333211E-03 -0.967111E-02 + atom # 210 + Hellmann-Feynman : -0.768856E-02 0.241667E-01 -0.191408E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703710E-03 0.311495E-03 -0.659560E-02 + Hartree pot. SCF incomplete : 0.419362E-07 0.590565E-05 -0.557303E-05 + Pulay + GGA : 0.817747E-02 -0.255581E-01 0.197568E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.214757E-03 -0.107403E-02 0.549995E-01 + atom # 211 + Hellmann-Feynman : -0.554122E-02 0.333359E-02 0.193734E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249160E-05 -0.202881E-04 0.554035E-02 + Hartree pot. SCF incomplete : -0.970836E-07 0.307442E-06 0.221946E-05 + Pulay + GGA : 0.515145E-02 -0.311251E-02 -0.194399E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.387380E-03 0.201103E-03 -0.111286E-02 + atom # 212 + Hellmann-Feynman : -0.565673E-01 0.327610E-01 0.142856E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205344E-03 -0.159411E-03 -0.295213E-02 + Hartree pot. SCF incomplete : 0.884561E-06 0.534010E-08 -0.638433E-06 + Pulay + GGA : 0.547031E-01 -0.316855E-01 -0.143531E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.165802E-02 0.916122E-03 -0.704986E-01 + atom # 213 + Hellmann-Feynman : 0.182175E+00 -0.105167E+00 -0.946556E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321485E-04 -0.179679E-04 0.632627E-04 + Hartree pot. SCF incomplete : 0.818158E-06 -0.404930E-06 -0.490359E-06 + Pulay + GGA : -0.182331E+00 0.105256E+00 0.937397E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : -0.123911E-03 0.708375E-04 -0.853093E-03 + atom # 214 + Hellmann-Feynman : -0.505121E-01 0.522690E-01 -0.150732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228177E-05 0.420486E-05 -0.143399E-02 + Hartree pot. SCF incomplete : 0.214834E-07 0.245306E-07 -0.316446E-05 + Pulay + GGA : 0.482054E-01 -0.509657E-01 0.124978E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.230436E-02 0.130757E-02 -0.271911E-01 + atom # 215 + Hellmann-Feynman : -0.254749E-01 0.146534E-01 -0.799456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351236E-05 -0.215273E-05 -0.267506E-03 + Hartree pot. SCF incomplete : 0.508947E-06 0.989240E-08 -0.588257E-05 + Pulay + GGA : 0.240607E-01 -0.138691E-01 0.780147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.141013E-02 0.782176E-03 -0.195819E-01 + atom # 216 + Hellmann-Feynman : 0.890604E-01 -0.514077E-01 0.520124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593513E-05 -0.264411E-05 0.116884E-03 + Hartree pot. SCF incomplete : -0.407351E-06 -0.171923E-06 0.278273E-05 + Pulay + GGA : -0.892558E-01 0.515224E-01 -0.521659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : -0.189881E-03 0.111828E-03 -0.141581E-02 + atom # 217 + Hellmann-Feynman : -0.129867E-01 0.424548E-02 0.452457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.934032E-05 0.101604E-04 0.213965E-03 + Hartree pot. SCF incomplete : 0.280166E-06 0.133224E-06 0.168556E-05 + Pulay + GGA : 0.131139E-01 -0.438551E-02 -0.453541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.118155E-03 -0.129730E-03 -0.868695E-03 + atom # 218 + Hellmann-Feynman : -0.113414E+00 0.654889E-01 -0.469914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.596900E-05 -0.315841E-05 -0.111729E-03 + Hartree pot. SCF incomplete : -0.422505E-06 -0.193485E-06 0.221413E-07 + Pulay + GGA : 0.113574E+00 -0.655798E-01 0.468987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.165979E-03 -0.941815E-04 -0.103874E-02 + atom # 219 + Hellmann-Feynman : 0.231040E-01 -0.133959E-01 0.678283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476393E-05 0.524262E-05 0.362901E-03 + Hartree pot. SCF incomplete : 0.135179E-05 0.729806E-06 0.738169E-05 + Pulay + GGA : -0.230166E-01 0.133483E-01 -0.686808E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.839818E-04 -0.416447E-04 -0.815445E-02 + atom # 220 + Hellmann-Feynman : 0.766771E-01 0.584398E-01 -0.520726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128638E-04 0.136918E-04 -0.257615E-03 + Hartree pot. SCF incomplete : -0.107948E-05 -0.999658E-06 0.445846E-05 + Pulay + GGA : -0.762819E-01 -0.580472E-01 0.518609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.381254E-03 0.405302E-03 -0.237029E-02 + atom # 221 + Hellmann-Feynman : -0.353937E-01 0.204917E-01 0.133324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125543E-04 0.674891E-05 -0.177944E-03 + Hartree pot. SCF incomplete : -0.197744E-05 0.653382E-06 -0.442349E-05 + Pulay + GGA : 0.359864E-01 -0.208041E-01 -0.136487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.578152E-03 -0.304994E-03 -0.334479E-02 + atom # 222 + Hellmann-Feynman : 0.384101E-02 -0.245550E-02 -0.143328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113979E-03 0.107543E-03 0.553215E-02 + Hartree pot. SCF incomplete : -0.259846E-05 0.238702E-05 0.481696E-05 + Pulay + GGA : -0.347508E-02 0.223228E-02 0.144102E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.249343E-03 -0.113293E-03 0.828845E-01 + atom # 223 + Hellmann-Feynman : -0.383421E-01 -0.111243E+00 0.249252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837798E-04 -0.102510E-03 0.209671E-02 + Hartree pot. SCF incomplete : 0.125850E-04 -0.267409E-06 -0.234973E-07 + Pulay + GGA : 0.388337E-01 0.110824E+00 -0.260381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.420379E-03 -0.521453E-03 -0.903202E-02 + atom # 224 + Hellmann-Feynman : 0.406605E-01 -0.236381E-01 -0.176527E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515033E-03 0.306827E-03 -0.657940E-02 + Hartree pot. SCF incomplete : 0.646238E-05 -0.314843E-05 -0.623903E-05 + Pulay + GGA : -0.393986E-01 0.229159E-01 0.182631E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.753324E-03 -0.418616E-03 0.544540E-01 + atom # 225 + Hellmann-Feynman : 0.200419E-04 -0.619594E-02 0.193736E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343570E-07 -0.158583E-04 0.554053E-02 + Hartree pot. SCF incomplete : -0.312101E-08 -0.876934E-07 0.165190E-05 + Pulay + GGA : -0.188922E-04 0.574406E-02 -0.194401E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.118092E-05 -0.467828E-03 -0.110951E-02 + atom # 226 + Hellmann-Feynman : -0.201440E+00 -0.116229E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142112E-03 0.409071E-04 -0.345249E-02 + Hartree pot. SCF incomplete : -0.997402E-06 0.159635E-06 -0.391393E-06 + Pulay + GGA : 0.195202E+00 0.112620E+00 -0.142549E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.609656E-02 -0.356722E-02 -0.735207E-01 + atom # 227 + Hellmann-Feynman : -0.211712E-04 0.210366E+00 -0.946467E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270536E-08 0.376527E-04 0.635533E-04 + Hartree pot. SCF incomplete : 0.165952E-08 0.714814E-06 -0.358572E-06 + Pulay + GGA : 0.211380E-04 -0.210544E+00 0.937296E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.288446E-07 -0.139550E-03 -0.853858E-03 + atom # 228 + Hellmann-Feynman : 0.180796E-04 -0.373997E-04 -0.301286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115565E-08 -0.964031E-07 -0.140472E-02 + Hartree pot. SCF incomplete : -0.284828E-08 -0.109739E-06 -0.380645E-05 + Pulay + GGA : -0.169662E-04 -0.820891E-05 0.270661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.110946E-05 -0.458147E-04 -0.320341E-01 + atom # 229 + Hellmann-Feynman : 0.382754E-01 0.220516E-01 -0.770155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475071E-05 -0.274597E-05 -0.292031E-03 + Hartree pot. SCF incomplete : 0.280004E-06 0.147530E-06 -0.535398E-05 + Pulay + GGA : -0.383142E-01 -0.221071E-01 0.753987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.432880E-04 -0.580680E-04 -0.164655E-01 + atom # 230 + Hellmann-Feynman : -0.799715E-06 0.102773E+00 0.520182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354304E-08 0.601764E-05 0.116336E-03 + Hartree pot. SCF incomplete : -0.168594E-07 -0.900250E-06 0.224983E-05 + Pulay + GGA : 0.115245E-05 -0.102995E+00 -0.521721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.332333E-06 -0.217712E-03 -0.142024E-02 + atom # 231 + Hellmann-Feynman : 0.104345E-05 0.216525E-05 0.491217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225216E-08 0.499903E-06 0.229041E-03 + Hartree pot. SCF incomplete : -0.713580E-08 -0.239211E-06 0.226611E-05 + Pulay + GGA : -0.276045E-06 -0.757929E-06 -0.492524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.758013E-06 0.166801E-05 -0.107595E-02 + atom # 232 + Hellmann-Feynman : 0.119377E+00 0.689402E-01 -0.439285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.905779E-06 -0.760821E-06 -0.106084E-03 + Hartree pot. SCF incomplete : 0.194723E-06 -0.391344E-06 -0.851911E-06 + Pulay + GGA : -0.119555E+00 -0.690390E-01 0.437766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : -0.178793E-03 -0.999344E-04 -0.162522E-02 + atom # 233 + Hellmann-Feynman : -0.771000E-05 0.266952E-01 0.678286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485142E-08 -0.399784E-05 0.362228E-03 + Hartree pot. SCF incomplete : -0.856298E-07 0.351848E-05 0.654647E-05 + Pulay + GGA : 0.497909E-05 -0.265773E-01 -0.686810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.282139E-05 0.117429E-03 -0.815492E-02 + atom # 234 + Hellmann-Feynman : -0.759339E-05 -0.128665E-04 -0.562697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722942E-08 -0.167153E-06 -0.249523E-03 + Hartree pot. SCF incomplete : 0.172196E-07 -0.817937E-06 0.499262E-05 + Pulay + GGA : 0.675781E-05 0.144805E-04 0.561195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.825590E-06 0.628960E-06 -0.174609E-02 + atom # 235 + Hellmann-Feynman : 0.165579E+00 0.956580E-01 0.156033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221928E-04 0.126119E-04 -0.121699E-03 + Hartree pot. SCF incomplete : -0.158862E-06 0.241614E-06 -0.772659E-06 + Pulay + GGA : -0.165645E+00 -0.956999E-01 -0.160779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.435803E-04 -0.289891E-04 -0.486875E-02 + atom # 236 + Hellmann-Feynman : -0.574363E-04 0.441595E-02 -0.143327E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.774076E-06 -0.908352E-04 0.553011E-02 + Hartree pot. SCF incomplete : 0.459486E-07 -0.438813E-06 -0.127780E-06 + Pulay + GGA : 0.410849E-04 -0.397054E-02 0.144101E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.170795E-04 0.354132E-03 0.829034E-01 + atom # 237 + Hellmann-Feynman : 0.145671E-04 -0.177199E-03 0.201087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105051E-06 0.322869E-05 0.192932E-02 + Hartree pot. SCF incomplete : -0.600941E-07 0.393318E-05 0.313577E-06 + Pulay + GGA : -0.175817E-04 0.180704E-03 -0.212970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.317978E-05 0.106672E-04 -0.995395E-02 + atom # 238 + Hellmann-Feynman : 0.672005E-01 0.385577E-01 -0.188085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.740962E-04 0.582460E-04 -0.647464E-02 + Hartree pot. SCF incomplete : -0.648371E-06 0.381086E-05 0.403074E-05 + Pulay + GGA : -0.666110E-01 -0.382753E-01 0.194155E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.662906E-03 0.344460E-03 0.542210E-01 + atom # 239 + Hellmann-Feynman : 0.141714E-01 -0.245391E-01 0.192786E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136450E-03 -0.192449E-03 0.532953E-02 + Hartree pot. SCF incomplete : -0.156358E-06 -0.467224E-06 0.198791E-05 + Pulay + GGA : -0.136676E-01 0.240396E-01 -0.193597E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.367183E-03 -0.692465E-03 -0.278341E-02 + atom # 240 + Hellmann-Feynman : -0.110691E-04 -0.651614E-01 0.142855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101806E-08 0.196085E-03 -0.295240E-02 + Hartree pot. SCF incomplete : 0.713286E-08 0.726970E-06 -0.878201E-06 + Pulay + GGA : 0.111616E-04 0.630085E-01 -0.143530E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.986566E-07 -0.195604E-02 -0.705031E-01 + atom # 241 + Hellmann-Feynman : -0.594457E-01 -0.502763E-01 -0.947502E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345960E-06 -0.739989E-05 0.604749E-04 + Hartree pot. SCF incomplete : 0.130247E-07 -0.482408E-06 -0.896325E-06 + Pulay + GGA : 0.596119E-01 0.503984E-01 0.936923E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.165940E-03 0.114232E-03 -0.998364E-03 + atom # 242 + Hellmann-Feynman : 0.199587E-01 -0.698552E-01 -0.150653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.491416E-05 -0.320890E-06 -0.143395E-02 + Hartree pot. SCF incomplete : -0.514424E-06 -0.442544E-06 -0.242472E-05 + Pulay + GGA : -0.199488E-01 0.671441E-01 0.124901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.142341E-04 -0.271187E-02 -0.271881E-01 + atom # 243 + Hellmann-Feynman : 0.716508E-05 -0.293613E-01 -0.799434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.772633E-09 0.446717E-05 -0.267580E-03 + Hartree pot. SCF incomplete : -0.796186E-09 0.868163E-06 -0.581442E-05 + Pulay + GGA : -0.612292E-05 0.276976E-01 0.780129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.104213E-05 -0.165838E-02 -0.195780E-01 + atom # 244 + Hellmann-Feynman : -0.590326E-02 -0.465629E-01 0.537768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165017E-04 -0.105171E-04 0.831037E-04 + Hartree pot. SCF incomplete : -0.425567E-06 0.109202E-06 0.168981E-05 + Pulay + GGA : 0.631374E-02 0.469636E-01 -0.538841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.426550E-03 0.390358E-03 -0.988823E-03 + atom # 245 + Hellmann-Feynman : -0.289402E-02 -0.134118E-01 0.452444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.384891E-05 -0.122950E-04 0.213763E-03 + Hartree pot. SCF incomplete : 0.964952E-07 -0.714345E-06 0.153138E-05 + Pulay + GGA : 0.283948E-02 0.135939E-01 -0.453531E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.506015E-04 0.169062E-03 -0.872093E-03 + atom # 246 + Hellmann-Feynman : 0.832136E-05 -0.130989E+00 -0.469893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623056E-08 0.645567E-05 -0.112621E-03 + Hartree pot. SCF incomplete : -0.610112E-09 -0.494696E-06 -0.475650E-06 + Pulay + GGA : -0.911040E-05 0.131175E+00 0.468967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.783412E-06 0.192218E-03 -0.103918E-02 + atom # 247 + Hellmann-Feynman : -0.131949E+00 -0.469124E-02 0.610710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142814E-04 -0.178037E-04 0.252657E-03 + Hartree pot. SCF incomplete : 0.728870E-06 0.302836E-05 0.840030E-05 + Pulay + GGA : 0.132741E+00 0.528127E-02 -0.617032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.777689E-03 0.575247E-03 -0.606109E-02 + atom # 248 + Hellmann-Feynman : 0.888782E-01 0.371902E-01 -0.520762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531768E-05 -0.191141E-04 -0.259105E-03 + Hartree pot. SCF incomplete : 0.444918E-07 -0.123700E-05 0.572843E-05 + Pulay + GGA : -0.883547E-01 -0.370328E-01 0.518638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.528903E-03 0.137103E-03 -0.237759E-02 + atom # 249 + Hellmann-Feynman : -0.242288E-05 -0.408827E-01 0.133309E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323476E-08 -0.152444E-04 -0.179913E-03 + Hartree pot. SCF incomplete : -0.397918E-08 -0.159347E-05 0.203638E-05 + Pulay + GGA : 0.131075E-05 0.415785E-01 -0.136482E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.111935E-05 0.679024E-03 -0.335045E-02 + atom # 250 + Hellmann-Feynman : -0.102544E+00 0.387449E-01 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206923E-03 0.194386E-03 0.610009E-02 + Hartree pot. SCF incomplete : 0.133059E-05 -0.572098E-06 -0.337930E-05 + Pulay + GGA : 0.100720E+00 -0.395443E-01 0.143015E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.202934E-02 -0.605537E-03 0.823594E-01 + atom # 251 + Hellmann-Feynman : -0.115569E+00 0.223807E-01 0.249234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134426E-03 -0.184722E-04 0.209495E-02 + Hartree pot. SCF incomplete : 0.163506E-05 0.668563E-05 -0.718087E-06 + Pulay + GGA : 0.115468E+00 -0.216925E-01 -0.260385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.233742E-03 0.676430E-03 -0.905651E-02 + atom # 252 + Hellmann-Feynman : 0.774238E-04 0.468241E-01 -0.176536E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778523E-06 -0.572765E-03 -0.657843E-02 + Hartree pot. SCF incomplete : -0.205865E-07 0.269936E-05 0.170399E-05 + Pulay + GGA : -0.336755E-04 -0.454045E-01 0.182638E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.445062E-04 0.849549E-03 0.544388E-01 + atom # 253 + Hellmann-Feynman : 0.902252E-06 -0.583351E-01 0.200090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122941E-07 -0.150063E-03 0.538244E-02 + Hartree pot. SCF incomplete : -0.287077E-08 0.735474E-07 0.425260E-05 + Pulay + GGA : -0.140923E-05 0.559362E-01 -0.200651E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.522143E-06 -0.254893E-02 -0.222118E-03 + atom # 254 + Hellmann-Feynman : -0.166511E+00 0.824528E-02 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357654E-03 -0.759551E-04 -0.272749E-02 + Hartree pot. SCF incomplete : -0.509166E-06 -0.194464E-06 -0.886912E-06 + Pulay + GGA : 0.160988E+00 -0.735861E-02 -0.142998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.516570E-02 0.810516E-03 -0.734360E-01 + atom # 255 + Hellmann-Feynman : -0.624707E-05 -0.735860E-01 -0.138147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160322E-07 -0.112491E-04 0.525638E-04 + Hartree pot. SCF incomplete : -0.224636E-08 0.390093E-08 -0.508567E-06 + Pulay + GGA : 0.769221E-05 0.739744E-01 0.137612E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.142686E-05 0.377188E-03 -0.483131E-03 + atom # 256 + Hellmann-Feynman : -0.311862E-05 0.352815E-01 -0.191568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568464E-08 0.564600E-07 -0.140474E-02 + Hartree pot. SCF incomplete : -0.357425E-08 0.111258E-05 -0.238811E-05 + Pulay + GGA : 0.250658E-05 -0.328029E-01 0.164669E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.609929E-06 0.247978E-02 -0.283059E-01 + atom # 257 + Hellmann-Feynman : 0.726275E-02 -0.295295E-01 -0.675646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391607E-05 0.283547E-05 -0.285746E-03 + Hartree pot. SCF incomplete : 0.246471E-06 0.118545E-06 -0.520026E-05 + Pulay + GGA : -0.697999E-02 0.280564E-01 0.660850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.279088E-03 -0.147019E-02 -0.150869E-01 + atom # 258 + Hellmann-Feynman : 0.221156E-05 -0.619500E-01 0.410893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133781E-08 -0.152522E-04 0.516313E-04 + Hartree pot. SCF incomplete : 0.216971E-07 0.222629E-06 0.157008E-05 + Pulay + GGA : -0.266968E-05 0.619965E-01 -0.410920E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.435087E-06 0.314825E-04 0.267728E-04 + atom # 259 + Hellmann-Feynman : 0.965759E-05 0.346091E-01 0.446184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287296E-07 0.154867E-04 0.210676E-03 + Hartree pot. SCF incomplete : -0.907903E-08 -0.846430E-07 0.136381E-05 + Pulay + GGA : -0.697604E-05 -0.348535E-01 -0.447285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.264374E-05 -0.229028E-03 -0.888667E-03 + atom # 260 + Hellmann-Feynman : 0.624866E-01 -0.360362E-01 -0.412222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455721E-05 -0.408472E-05 -0.119355E-03 + Hartree pot. SCF incomplete : 0.216683E-06 0.826977E-07 0.122300E-06 + Pulay + GGA : -0.627132E-01 0.362856E-01 0.411290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.221830E-03 0.245362E-03 -0.105119E-02 + atom # 261 + Hellmann-Feynman : -0.120375E-04 -0.316773E-02 0.592441E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292210E-08 -0.957854E-06 0.388263E-03 + Hartree pot. SCF incomplete : -0.538913E-08 -0.301671E-05 0.729276E-05 + Pulay + GGA : 0.849996E-05 0.362652E-02 -0.599275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.354584E-05 0.454816E-03 -0.643754E-02 + atom # 262 + Hellmann-Feynman : 0.111258E-04 -0.459362E-01 -0.452668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820142E-08 -0.154897E-04 -0.306452E-03 + Hartree pot. SCF incomplete : -0.144505E-07 -0.300308E-06 0.412219E-05 + Pulay + GGA : -0.112464E-04 0.460299E-01 0.452278E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.126880E-06 0.778944E-04 -0.692177E-03 + atom # 263 + Hellmann-Feynman : 0.329298E-01 -0.229042E-01 0.183083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.624707E-05 -0.191956E-04 -0.192236E-03 + Hartree pot. SCF incomplete : -0.148377E-06 0.145889E-05 0.384677E-05 + Pulay + GGA : -0.329647E-01 0.232674E-01 -0.185897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.412974E-04 0.345534E-03 -0.300214E-02 + atom # 264 + Hellmann-Feynman : -0.367467E-04 -0.143063E+00 -0.143063E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234462E-06 -0.303055E-03 0.592077E-02 + Hartree pot. SCF incomplete : 0.617730E-07 0.851053E-06 -0.263473E-05 + Pulay + GGA : -0.108327E-04 0.143130E+00 0.143830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.472832E-04 -0.235307E-03 0.825728E-01 + atom # 265 + Hellmann-Feynman : -0.623259E-05 -0.194374E-01 0.186673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117594E-06 0.564356E-04 0.201942E-02 + Hartree pot. SCF incomplete : -0.193653E-07 0.132124E-06 -0.347437E-05 + Pulay + GGA : 0.209730E-05 0.205004E-01 -0.196592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.427225E-05 0.111963E-02 -0.790352E-02 + atom # 266 + Hellmann-Feynman : -0.171383E-01 -0.189074E-01 -0.191420E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919935E-04 -0.737957E-03 -0.658829E-02 + Hartree pot. SCF incomplete : -0.807577E-06 -0.209227E-05 0.215812E-05 + Pulay + GGA : 0.181569E-01 0.199839E-01 0.197575E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.110978E-02 0.336458E-03 0.549671E-01 + atom # 267 + Hellmann-Feynman : -0.112478E-01 -0.636664E-02 0.182749E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143238E-03 -0.101375E-03 0.545664E-02 + Hartree pot. SCF incomplete : 0.479256E-06 0.518727E-06 0.241011E-05 + Pulay + GGA : 0.118073E-01 0.668643E-02 -0.183673E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.416703E-03 0.218938E-03 -0.377573E-02 + atom # 268 + Hellmann-Feynman : 0.169511E-05 -0.360356E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200017E-07 -0.285439E-03 -0.302369E-02 + Hartree pot. SCF incomplete : 0.151560E-07 -0.963759E-06 0.610308E-06 + Pulay + GGA : -0.200249E-05 0.354792E-01 -0.145113E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.312231E-06 -0.842807E-03 -0.637296E-01 + atom # 269 + Hellmann-Feynman : 0.293480E-02 0.170438E-02 -0.114321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.840917E-05 0.528887E-05 0.681801E-04 + Hartree pot. SCF incomplete : -0.368916E-06 -0.662901E-07 0.156582E-06 + Pulay + GGA : -0.301585E-02 -0.175432E-02 0.113430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.730098E-04 -0.447131E-04 -0.822750E-03 + atom # 270 + Hellmann-Feynman : 0.413180E-01 -0.301795E-01 -0.241547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100519E-04 -0.173536E-04 -0.140996E-02 + Hartree pot. SCF incomplete : 0.198827E-06 0.534048E-07 -0.296506E-05 + Pulay + GGA : -0.389202E-01 0.289858E-01 0.212349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.238792E-02 -0.121100E-02 -0.306104E-01 + atom # 271 + Hellmann-Feynman : 0.213744E-05 -0.627583E-01 -0.655086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832726E-08 -0.985963E-06 -0.298226E-03 + Hartree pot. SCF incomplete : -0.114896E-07 -0.765308E-06 -0.513729E-05 + Pulay + GGA : -0.243192E-05 0.617085E-01 0.641266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.314301E-06 -0.105156E-02 -0.141228E-01 + atom # 272 + Hellmann-Feynman : -0.863535E-01 -0.498354E-01 0.422661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711701E-05 -0.466925E-05 0.602745E-04 + Hartree pot. SCF incomplete : -0.834974E-07 0.730265E-06 0.251317E-05 + Pulay + GGA : 0.864950E-01 0.499189E-01 -0.422528E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.134288E-03 0.795324E-04 0.195181E-03 + atom # 273 + Hellmann-Feynman : 0.696522E-02 -0.483552E-01 0.461565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561444E-05 -0.191489E-04 0.198328E-03 + Hartree pot. SCF incomplete : -0.224055E-07 0.227989E-06 0.134738E-05 + Pulay + GGA : -0.696433E-02 0.486557E-01 -0.462343E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.475407E-05 0.281575E-03 -0.578647E-03 + atom # 274 + Hellmann-Feynman : -0.192616E-04 -0.225785E-01 -0.381965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271223E-08 0.162246E-04 -0.125256E-03 + Hartree pot. SCF incomplete : -0.103960E-07 0.753146E-06 -0.364097E-06 + Pulay + GGA : 0.190327E-04 0.226624E-01 0.381812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.241966E-06 0.100872E-03 -0.278847E-03 + atom # 275 + Hellmann-Feynman : 0.476131E-03 0.256431E-03 0.635158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102857E-04 0.785431E-05 0.386461E-03 + Hartree pot. SCF incomplete : 0.197081E-05 -0.553645E-05 0.307927E-05 + Pulay + GGA : -0.651714E-03 -0.335474E-03 -0.642183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.163327E-03 -0.767250E-04 -0.663504E-02 + atom # 276 + Hellmann-Feynman : 0.908987E-02 -0.291729E-01 -0.409965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569293E-05 0.625524E-05 -0.247797E-03 + Hartree pot. SCF incomplete : -0.411558E-06 0.225738E-05 0.623686E-05 + Pulay + GGA : -0.900005E-02 0.291827E-01 0.409459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.837221E-04 0.183836E-04 -0.748259E-03 + atom # 277 + Hellmann-Feynman : -0.456014E-07 -0.302585E-01 0.104328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223303E-08 0.188766E-04 -0.155355E-03 + Hartree pot. SCF incomplete : -0.248566E-07 0.339946E-06 0.125674E-05 + Pulay + GGA : -0.175337E-05 0.303407E-01 -0.107178E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.182160E-05 0.101487E-03 -0.300405E-02 + atom # 278 + Hellmann-Feynman : -0.677265E-01 -0.392234E-01 -0.144660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485976E-03 -0.242131E-03 0.550620E-02 + Hartree pot. SCF incomplete : 0.781583E-06 -0.224578E-08 -0.724016E-07 + Pulay + GGA : 0.670313E-01 0.388784E-01 0.145444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.118039E-02 -0.587112E-03 0.839170E-01 + atom # 279 + Hellmann-Feynman : -0.687792E-01 -0.462652E-01 0.244229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431818E-04 0.285877E-04 0.206332E-02 + Hartree pot. SCF incomplete : 0.191885E-05 -0.650336E-05 -0.290645E-05 + Pulay + GGA : 0.686366E-01 0.465185E-01 -0.255296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.183832E-03 0.275450E-03 -0.900663E-02 + atom # 280 + Hellmann-Feynman : 0.635082E-04 -0.251998E-01 -0.179818E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552179E-06 -0.183516E-03 -0.653040E-02 + Hartree pot. SCF incomplete : 0.247598E-07 -0.157574E-05 0.360034E-05 + Pulay + GGA : -0.285255E-04 0.256696E-01 0.185934E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.355597E-04 0.284683E-03 0.546335E-01 + atom # 281 + Hellmann-Feynman : -0.506530E-01 0.294226E-01 0.200091E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113893E-03 0.469405E-04 0.538246E-02 + Hartree pot. SCF incomplete : 0.144293E-06 0.145333E-06 0.430027E-05 + Pulay + GGA : 0.485774E-01 -0.282284E-01 -0.200653E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.218929E-02 0.124129E-02 -0.224865E-03 + atom # 282 + Hellmann-Feynman : -0.313127E-01 0.181487E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211832E-03 0.811970E-04 -0.302349E-02 + Hartree pot. SCF incomplete : -0.791320E-06 -0.131168E-06 0.712946E-06 + Pulay + GGA : 0.308285E-01 -0.178711E-01 -0.145113E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.696854E-03 0.358745E-03 -0.637300E-01 + atom # 283 + Hellmann-Feynman : -0.637174E-01 0.368151E-01 -0.138191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101982E-04 0.664174E-05 0.531483E-04 + Hartree pot. SCF incomplete : -0.240583E-06 0.634512E-07 -0.203632E-06 + Pulay + GGA : 0.640577E-01 -0.370111E-01 0.137652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.329770E-03 -0.189241E-03 -0.486386E-03 + atom # 284 + Hellmann-Feynman : -0.546471E-02 0.509286E-01 -0.241493E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199077E-04 -0.184642E-06 -0.140987E-02 + Hartree pot. SCF incomplete : 0.726865E-07 0.597953E-06 -0.366276E-05 + Pulay + GGA : 0.566645E-02 -0.483165E-01 0.212296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.181908E-03 0.261250E-02 -0.306098E-01 + atom # 285 + Hellmann-Feynman : -0.543457E-01 0.313692E-01 -0.655062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603787E-06 0.384890E-06 -0.298305E-03 + Hartree pot. SCF incomplete : -0.152453E-06 -0.159685E-06 -0.497641E-05 + Pulay + GGA : 0.534635E-01 -0.308901E-01 0.641243E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.882992E-03 0.479324E-03 -0.141215E-01 + atom # 286 + Hellmann-Feynman : -0.536840E-01 0.310285E-01 0.410915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129066E-04 0.764610E-05 0.522076E-04 + Hartree pot. SCF incomplete : -0.580065E-07 -0.374369E-06 0.195008E-05 + Pulay + GGA : 0.537222E-01 -0.310459E-01 -0.410945E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.251897E-04 -0.101101E-04 0.250350E-04 + atom # 287 + Hellmann-Feynman : -0.383685E-01 0.302130E-01 0.461594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195467E-04 0.542008E-05 0.198396E-03 + Hartree pot. SCF incomplete : -0.104276E-07 0.742157E-06 0.144959E-05 + Pulay + GGA : 0.386315E-01 -0.303658E-01 -0.462372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.243490E-03 -0.146697E-03 -0.578095E-03 + atom # 288 + Hellmann-Feynman : -0.195587E-01 0.113229E-01 -0.381984E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145176E-04 -0.839749E-05 -0.125176E-03 + Hartree pot. SCF incomplete : 0.907465E-07 0.270119E-06 -0.145985E-06 + Pulay + GGA : 0.196309E-01 -0.113621E-01 0.381832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.867635E-04 -0.472481E-04 -0.277318E-03 + atom # 289 + Hellmann-Feynman : -0.271148E-02 0.155493E-02 0.592460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320383E-05 0.135959E-05 0.387428E-03 + Hartree pot. SCF incomplete : -0.469539E-05 0.137185E-05 0.131930E-04 + Pulay + GGA : 0.308233E-02 -0.173278E-02 -0.599305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.362953E-03 -0.175113E-03 -0.644440E-02 + atom # 290 + Hellmann-Feynman : -0.207476E-01 0.225107E-01 -0.409967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345888E-05 -0.994987E-05 -0.247857E-03 + Hartree pot. SCF incomplete : 0.155746E-05 -0.100589E-06 0.377839E-05 + Pulay + GGA : 0.207934E-01 -0.224288E-01 0.409461E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.508757E-04 0.718515E-04 -0.750863E-03 + atom # 291 + Hellmann-Feynman : -0.262630E-01 0.151370E-01 0.104298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162611E-04 -0.102303E-04 -0.155571E-03 + Hartree pot. SCF incomplete : 0.278123E-05 -0.265674E-05 -0.503564E-05 + Pulay + GGA : 0.263207E-01 -0.151481E-01 -0.107142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.767268E-04 -0.239693E-04 -0.300490E-02 + atom # 292 + Hellmann-Feynman : -0.123866E+00 0.713868E-01 -0.143064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298737E-03 0.210779E-03 0.591624E-02 + Hartree pot. SCF incomplete : 0.623053E-06 -0.523894E-06 0.380917E-05 + Pulay + GGA : 0.123874E+00 -0.714117E-01 0.143830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.290752E-03 0.185356E-03 0.825382E-01 + atom # 293 + Hellmann-Feynman : -0.743361E-01 -0.365158E-01 0.244212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109738E-05 -0.486825E-04 0.206244E-02 + Hartree pot. SCF incomplete : -0.514704E-05 0.562089E-05 -0.154508E-05 + Pulay + GGA : 0.744579E-01 0.362999E-01 -0.255277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : 0.115477E-03 -0.258936E-03 -0.900426E-02 + atom # 294 + Hellmann-Feynman : -0.215364E-01 0.122694E-01 -0.179820E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175480E-03 0.118576E-03 -0.653005E-02 + Hartree pot. SCF incomplete : -0.162299E-05 0.289341E-06 0.161777E-05 + Pulay + GGA : 0.219848E-01 -0.125380E-01 0.185939E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.271286E-03 -0.149763E-03 0.546588E-01 + atom # 295 + Hellmann-Feynman : -0.284291E-01 0.243389E-03 0.192794E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823898E-04 0.186060E-03 0.532930E-02 + Hartree pot. SCF incomplete : -0.137889E-06 0.410179E-06 0.297909E-05 + Pulay + GGA : 0.277500E-01 -0.434441E-03 -0.193605E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.761672E-03 -0.458232E-05 -0.277828E-02 + atom # 296 + Hellmann-Feynman : -0.761894E-01 -0.148117E+00 0.142290E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148502E-03 0.286205E-03 -0.272757E-02 + Hartree pot. SCF incomplete : -0.299422E-06 -0.440151E-06 -0.618065E-06 + Pulay + GGA : 0.741942E-01 0.142889E+00 -0.142998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.184707E-02 -0.494190E-02 -0.734367E-01 + atom # 297 + Hellmann-Feynman : -0.137876E-01 0.766306E-01 -0.947029E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700921E-05 0.484110E-05 0.610918E-04 + Hartree pot. SCF incomplete : -0.416534E-06 0.126853E-06 -0.948947E-06 + Pulay + GGA : 0.138137E-01 -0.768350E-01 0.936440E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.187393E-04 -0.199383E-03 -0.998688E-03 + atom # 298 + Hellmann-Feynman : 0.305782E-01 -0.176569E-01 -0.191535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404116E-07 -0.184649E-06 -0.140484E-02 + Hartree pot. SCF incomplete : 0.616620E-06 -0.242747E-06 -0.296187E-05 + Pulay + GGA : -0.283930E-01 0.163512E-01 0.164637E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.218589E-02 -0.130617E-02 -0.283056E-01 + atom # 299 + Hellmann-Feynman : -0.218999E-01 0.210194E-01 -0.675677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.661630E-06 -0.469432E-05 -0.285751E-03 + Hartree pot. SCF incomplete : -0.249571E-06 0.981208E-07 -0.532847E-05 + Pulay + GGA : 0.207949E-01 -0.200861E-01 0.660881E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.110458E-02 0.928756E-03 -0.150871E-01 + atom # 300 + Hellmann-Feynman : -0.373114E-01 0.283644E-01 0.537771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162094E-04 -0.904971E-05 0.846310E-04 + Hartree pot. SCF incomplete : 0.189543E-06 0.849976E-07 0.220055E-05 + Pulay + GGA : 0.374471E-01 -0.289145E-01 -0.538842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.119664E-03 -0.559044E-03 -0.983928E-03 + atom # 301 + Hellmann-Feynman : 0.299862E-01 -0.172995E-01 0.446195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133994E-04 -0.699869E-05 0.209941E-03 + Hartree pot. SCF incomplete : 0.182362E-06 -0.286975E-06 0.148687E-05 + Pulay + GGA : -0.301987E-01 0.174221E-01 -0.447293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : -0.198940E-03 0.115327E-03 -0.886683E-03 + atom # 302 + Hellmann-Feynman : 0.347383E-04 0.721648E-01 -0.412235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.780993E-06 0.617121E-05 -0.117997E-03 + Hartree pot. SCF incomplete : 0.338366E-06 -0.333549E-06 0.295677E-06 + Pulay + GGA : 0.687262E-04 -0.724842E-01 0.411301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.103022E-03 -0.313596E-03 -0.105226E-02 + atom # 303 + Hellmann-Feynman : 0.618286E-01 0.116586E+00 0.610738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.973416E-05 0.229363E-04 0.254742E-03 + Hartree pot. SCF incomplete : 0.572902E-07 -0.327673E-05 0.140515E-04 + Pulay + GGA : -0.617127E-01 -0.117508E+00 -0.617065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.106144E-03 -0.902091E-03 -0.605841E-02 + atom # 304 + Hellmann-Feynman : -0.398398E-01 0.230570E-01 -0.452694E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120600E-04 0.656322E-05 -0.305908E-03 + Hartree pot. SCF incomplete : -0.626179E-07 -0.133287E-06 0.180963E-05 + Pulay + GGA : 0.399083E-01 -0.230748E-01 0.452316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.563472E-04 -0.113491E-04 -0.682293E-03 + atom # 305 + Hellmann-Feynman : -0.343652E-02 0.400582E-01 0.183083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188124E-04 0.403945E-05 -0.191140E-03 + Hartree pot. SCF incomplete : 0.196602E-05 0.131546E-06 -0.377546E-05 + Pulay + GGA : 0.371426E-02 -0.402152E-01 -0.185877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.260892E-03 -0.152813E-03 -0.298916E-02 + atom # 306 + Hellmann-Feynman : 0.846418E-01 0.693974E-01 -0.142249E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231215E-03 0.135516E-03 0.608515E-02 + Hartree pot. SCF incomplete : -0.410775E-06 -0.627296E-06 0.296270E-05 + Pulay + GGA : -0.844814E-01 -0.674352E-01 0.143012E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.391203E-03 0.209705E-02 0.823221E-01 + atom # 307 + Hellmann-Feynman : -0.169016E-01 0.964685E-02 0.186614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450936E-04 -0.277509E-04 0.201903E-02 + Hartree pot. SCF incomplete : 0.830007E-07 -0.124954E-06 0.767399E-07 + Pulay + GGA : 0.177924E-01 -0.101073E-01 -0.196531E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.935996E-03 -0.488342E-03 -0.789747E-02 + atom # 308 + Hellmann-Feynman : -0.248351E-01 -0.557735E-02 -0.191413E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.605857E-03 0.470779E-03 -0.658967E-02 + Hartree pot. SCF incomplete : -0.611237E-05 -0.287874E-05 -0.639975E-05 + Pulay + GGA : 0.263023E-01 0.592512E-02 0.197570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.855198E-03 0.815669E-03 0.549789E-01 + atom # 309 + Hellmann-Feynman : -0.165325E+00 -0.952712E-01 0.187382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248117E-03 0.124409E-03 0.538907E-02 + Hartree pot. SCF incomplete : -0.393497E-06 -0.403979E-06 0.225153E-05 + Pulay + GGA : 0.159553E+00 0.919367E-01 -0.188396E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.552464E-02 -0.321052E-02 -0.475546E-02 + atom # 310 + Hellmann-Feynman : -0.108728E+00 -0.103912E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.580661E-03 0.352068E-03 -0.195447E-02 + Hartree pot. SCF incomplete : -0.599716E-07 0.388908E-06 -0.581018E-07 + Pulay + GGA : 0.105165E+00 0.995044E-01 -0.144554E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.298296E-02 -0.405466E-02 -0.667921E-01 + atom # 311 + Hellmann-Feynman : -0.336491E-01 -0.194218E-01 -0.976786E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832944E-05 0.556910E-05 0.527675E-04 + Hartree pot. SCF incomplete : -0.800636E-07 -0.291683E-06 0.467191E-07 + Pulay + GGA : 0.338098E-01 0.195139E-01 0.966491E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.168922E-03 0.973702E-04 -0.976645E-03 + atom # 312 + Hellmann-Feynman : -0.705599E-01 0.176626E-01 -0.150730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263494E-05 -0.423494E-05 -0.143392E-02 + Hartree pot. SCF incomplete : 0.201571E-06 -0.242586E-06 -0.267237E-05 + Pulay + GGA : 0.682394E-01 -0.163779E-01 0.124976E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.232303E-02 0.128023E-02 -0.271909E-01 + atom # 313 + Hellmann-Feynman : -0.595571E-01 -0.453266E-01 -0.708714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221539E-05 0.390618E-05 -0.286811E-03 + Hartree pot. SCF incomplete : -0.255673E-07 -0.566994E-07 -0.532481E-05 + Pulay + GGA : 0.577184E-01 0.455253E-01 0.690804E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.183654E-02 0.202602E-03 -0.182018E-01 + atom # 314 + Hellmann-Feynman : -0.717485E-01 -0.413509E-01 0.560548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465529E-05 0.274463E-05 0.939998E-04 + Hartree pot. SCF incomplete : 0.917267E-07 -0.511433E-06 0.157217E-05 + Pulay + GGA : 0.713692E-01 0.411314E-01 -0.561986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.374585E-03 -0.217207E-03 -0.134264E-02 + atom # 315 + Hellmann-Feynman : -0.101966E-01 0.918595E-02 0.452476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130239E-04 0.378560E-05 0.213916E-03 + Hartree pot. SCF incomplete : -0.387897E-06 -0.138461E-06 0.159537E-05 + Pulay + GGA : 0.103830E-01 -0.922696E-02 -0.453560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.173038E-03 -0.373576E-04 -0.868258E-03 + atom # 316 + Hellmann-Feynman : -0.205594E-01 -0.661626E-01 -0.462994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153473E-05 -0.257540E-06 -0.122396E-03 + Hartree pot. SCF incomplete : -0.324377E-07 -0.427074E-06 -0.452868E-06 + Pulay + GGA : 0.204846E-01 0.659981E-01 0.462313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.732586E-04 -0.165156E-03 -0.803716E-03 + atom # 317 + Hellmann-Feynman : 0.970719E-01 0.560040E-01 0.728131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751964E-04 0.433404E-04 0.404943E-03 + Hartree pot. SCF incomplete : -0.629175E-06 0.553436E-05 0.593022E-05 + Pulay + GGA : -0.969837E-01 -0.559592E-01 -0.734543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.162833E-03 0.936840E-04 -0.600110E-02 + atom # 318 + Hellmann-Feynman : -0.122830E-01 -0.955147E-01 -0.520765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180366E-04 0.466761E-05 -0.258152E-03 + Hartree pot. SCF incomplete : -0.322871E-06 0.304731E-06 0.410027E-05 + Pulay + GGA : 0.121603E-01 0.949856E-01 0.518651E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.141080E-03 -0.524191E-03 -0.236791E-02 + atom # 319 + Hellmann-Feynman : 0.225074E-02 -0.130586E+00 0.114596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.553027E-05 -0.716525E-05 -0.121581E-03 + Hartree pot. SCF incomplete : 0.552817E-06 0.287695E-05 -0.438695E-05 + Pulay + GGA : -0.305244E-02 0.129994E+00 -0.118995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.795625E-03 -0.596549E-03 -0.452537E-02 + atom # 320 + Hellmann-Feynman : 0.322296E-01 0.185004E-01 -0.141489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498413E-04 0.674298E-04 0.660837E-02 + Hartree pot. SCF incomplete : -0.277158E-05 -0.947643E-06 -0.247040E-05 + Pulay + GGA : -0.295493E-01 -0.169368E-01 0.142242E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.272743E-02 0.163008E-02 0.819498E-01 + atom # 321 + Hellmann-Feynman : 0.770724E-01 0.886887E-01 0.249297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487245E-04 0.126359E-03 0.209540E-02 + Hartree pot. SCF incomplete : 0.537078E-05 -0.574616E-05 -0.176396E-06 + Pulay + GGA : -0.764299E-01 -0.889094E-01 -0.260434E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.696517E-03 -0.100052E-03 -0.904165E-02 + atom # 322 + Hellmann-Feynman : 0.758178E-01 0.737364E-01 -0.212007E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100217E-02 0.467810E-03 -0.695024E-02 + Hartree pot. SCF incomplete : 0.453258E-06 -0.117489E-06 0.374757E-06 + Pulay + GGA : -0.718693E-01 -0.713215E-01 0.218166E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.294678E-02 0.288259E-02 0.546367E-01 + atom # 323 + Hellmann-Feynman : -0.141657E-01 -0.245463E-01 0.192785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136421E-03 -0.192438E-03 0.532952E-02 + Hartree pot. SCF incomplete : 0.170670E-06 -0.474018E-06 0.197905E-05 + Pulay + GGA : 0.136617E-01 0.240466E-01 -0.193596E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.367376E-03 -0.692619E-03 -0.278366E-02 + atom # 324 + Hellmann-Feynman : -0.144505E+00 -0.420685E-01 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.630819E-03 0.265267E-03 -0.195443E-02 + Hartree pot. SCF incomplete : 0.182931E-06 0.897902E-07 -0.117883E-08 + Pulay + GGA : 0.138909E+00 0.411787E-01 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.496468E-02 -0.624397E-03 -0.667911E-01 + atom # 325 + Hellmann-Feynman : 0.594473E-01 -0.502603E-01 -0.947449E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345577E-06 -0.742032E-05 0.604636E-04 + Hartree pot. SCF incomplete : -0.116212E-07 -0.494254E-06 -0.918946E-06 + Pulay + GGA : -0.596136E-01 0.503837E-01 0.936867E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.166017E-03 0.115425E-03 -0.998671E-03 + atom # 326 + Hellmann-Feynman : -0.199450E-01 -0.698635E-01 -0.150665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.491684E-05 -0.320290E-06 -0.143394E-02 + Hartree pot. SCF incomplete : 0.515903E-06 -0.425525E-06 -0.242806E-05 + Pulay + GGA : 0.199357E-01 0.671518E-01 0.124913E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.136843E-04 -0.271247E-02 -0.271881E-01 + atom # 327 + Hellmann-Feynman : -0.690664E-01 -0.289842E-01 -0.708648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441555E-05 0.128219E-06 -0.286701E-03 + Hartree pot. SCF incomplete : -0.181632E-06 0.297149E-06 -0.518671E-05 + Pulay + GGA : 0.683468E-01 0.272420E-01 0.690744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.715384E-03 -0.174180E-02 -0.181965E-01 + atom # 328 + Hellmann-Feynman : 0.590955E-02 -0.465706E-01 0.537775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165035E-04 -0.105191E-04 0.830985E-04 + Hartree pot. SCF incomplete : 0.429469E-06 0.119127E-06 0.167784E-05 + Pulay + GGA : -0.632088E-02 0.469718E-01 -0.538850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.427400E-03 0.390814E-03 -0.989650E-03 + atom # 329 + Hellmann-Feynman : 0.291098E-02 -0.134047E-01 0.452449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384951E-05 -0.123121E-04 0.213751E-03 + Hartree pot. SCF incomplete : -0.972911E-07 -0.718811E-06 0.151782E-05 + Pulay + GGA : -0.285470E-02 0.135877E-01 -0.453534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.523289E-04 0.170030E-03 -0.870387E-03 + atom # 330 + Hellmann-Feynman : -0.676186E-01 0.152866E-01 -0.462983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638707E-06 0.150632E-05 -0.122575E-03 + Hartree pot. SCF incomplete : -0.247358E-06 -0.931476E-07 -0.162803E-06 + Pulay + GGA : 0.674381E-01 -0.152648E-01 0.462302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.180090E-03 0.231476E-04 -0.804220E-03 + atom # 331 + Hellmann-Feynman : 0.131925E+00 -0.470090E-02 0.610741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142783E-04 -0.177872E-04 0.252694E-03 + Hartree pot. SCF incomplete : -0.778607E-06 0.311562E-05 0.840822E-05 + Pulay + GGA : -0.132721E+00 0.529169E-02 -0.617064E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.782885E-03 0.576127E-03 -0.606183E-02 + atom # 332 + Hellmann-Feynman : -0.888712E-01 0.372013E-01 -0.520764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531870E-05 -0.191063E-04 -0.259122E-03 + Hartree pot. SCF incomplete : -0.320499E-07 -0.125687E-05 0.569968E-05 + Pulay + GGA : 0.883479E-01 -0.370437E-01 0.518641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.528711E-03 0.137231E-03 -0.237624E-02 + atom # 333 + Hellmann-Feynman : -0.112081E+00 0.671797E-01 0.114601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.472051E-05 0.748665E-05 -0.123642E-03 + Hartree pot. SCF incomplete : -0.200334E-06 0.793496E-06 0.163359E-05 + Pulay + GGA : 0.111167E+00 -0.675811E-01 -0.119011E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.919349E-03 -0.393086E-03 -0.453271E-02 + atom # 334 + Hellmann-Feynman : 0.102431E+00 0.387526E-01 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206230E-03 0.194625E-03 0.609998E-02 + Hartree pot. SCF incomplete : -0.126148E-05 -0.560373E-06 -0.334413E-05 + Pulay + GGA : -0.100663E+00 -0.395679E-01 0.143014E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.197259E-02 -0.621304E-03 0.823529E-01 + atom # 335 + Hellmann-Feynman : 0.115554E+00 0.223541E-01 0.249228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134142E-03 -0.184928E-04 0.209496E-02 + Hartree pot. SCF incomplete : -0.165305E-05 0.670414E-05 -0.761532E-06 + Pulay + GGA : -0.115460E+00 -0.216657E-01 -0.260378E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.227259E-03 0.676675E-03 -0.905616E-02 + atom # 336 + Hellmann-Feynman : 0.102168E+00 0.286257E-01 -0.212000E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111846E-03 -0.107268E-02 -0.693201E-02 + Hartree pot. SCF incomplete : 0.257249E-06 0.109741E-05 0.193853E-05 + Pulay + GGA : -0.980948E-01 -0.265227E-01 0.218157E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.396163E-02 0.103147E-02 0.546319E-01 + atom # 337 + Hellmann-Feynman : -0.785134E-01 -0.219285E-01 0.191499E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281964E-03 -0.259534E-03 0.524358E-02 + Hartree pot. SCF incomplete : -0.531935E-06 -0.640179E-07 0.307942E-05 + Pulay + GGA : 0.750029E-01 0.221421E-01 -0.192509E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.322912E-02 -0.459941E-04 -0.484934E-02 + atom # 338 + Hellmann-Feynman : -0.156470E+00 -0.226597E-01 0.144635E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.683323E-03 -0.192827E-03 -0.125462E-02 + Hartree pot. SCF incomplete : -0.461240E-06 -0.533503E-07 -0.736460E-06 + Pulay + GGA : 0.149770E+00 0.221278E-01 -0.145245E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.601762E-02 -0.724831E-03 -0.622868E-01 + atom # 339 + Hellmann-Feynman : 0.937030E-03 -0.843215E-01 -0.155226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660925E-06 0.523206E-05 0.381337E-04 + Hartree pot. SCF incomplete : 0.146161E-06 0.642087E-07 -0.369095E-06 + Pulay + GGA : -0.105579E-02 0.846222E-01 0.154741E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.119272E-03 0.306048E-03 -0.447890E-03 + atom # 340 + Hellmann-Feynman : -0.490664E-01 0.582385E-02 -0.210944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224825E-04 0.149397E-04 -0.142116E-02 + Hartree pot. SCF incomplete : -0.383674E-07 0.380603E-06 -0.196901E-05 + Pulay + GGA : 0.475749E-01 -0.493270E-02 0.181116E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.151404E-02 0.906469E-03 -0.312508E-01 + atom # 341 + Hellmann-Feynman : -0.586170E-01 -0.185679E-01 -0.684458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297748E-04 0.137049E-04 -0.295036E-03 + Hartree pot. SCF incomplete : -0.389121E-06 0.114611E-06 -0.547773E-05 + Pulay + GGA : 0.569924E-01 0.176571E-01 0.667834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.165483E-02 -0.896935E-03 -0.169246E-01 + atom # 342 + Hellmann-Feynman : -0.801912E-02 -0.607296E-01 0.427864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.439425E-05 0.250367E-05 0.111344E-03 + Hartree pot. SCF incomplete : 0.487086E-06 0.155221E-06 0.193634E-05 + Pulay + GGA : 0.762114E-02 0.609080E-01 -0.428530E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.393099E-03 0.181025E-03 -0.552529E-03 + atom # 343 + Hellmann-Feynman : 0.162867E-01 -0.526474E-02 0.443001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132007E-04 0.141144E-04 0.181728E-03 + Hartree pot. SCF incomplete : -0.193966E-06 -0.143830E-06 0.112767E-05 + Pulay + GGA : -0.164585E-01 0.497873E-02 -0.444120E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.158847E-03 -0.272035E-03 -0.936279E-03 + atom # 344 + Hellmann-Feynman : 0.160693E-01 -0.775229E-01 -0.488524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.596151E-05 0.748772E-05 -0.121321E-03 + Hartree pot. SCF incomplete : -0.149462E-06 0.226076E-06 0.359209E-06 + Pulay + GGA : -0.164707E-01 0.776935E-01 0.487356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.395549E-03 0.178330E-03 -0.128890E-02 + atom # 345 + Hellmann-Feynman : 0.717892E-01 -0.215915E-01 0.769896E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427993E-04 -0.100018E-04 0.212306E-03 + Hartree pot. SCF incomplete : -0.847513E-06 -0.201099E-05 0.646395E-05 + Pulay + GGA : -0.714825E-01 0.218462E-01 -0.775972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.263041E-03 0.242692E-03 -0.585723E-02 + atom # 346 + Hellmann-Feynman : -0.604524E-01 -0.201058E-01 -0.476281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103670E-04 -0.157224E-05 -0.224895E-03 + Hartree pot. SCF incomplete : 0.232540E-06 0.141388E-06 0.473775E-05 + Pulay + GGA : 0.600038E-01 0.198237E-01 0.474133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.438086E-03 -0.283547E-03 -0.236830E-02 + atom # 347 + Hellmann-Feynman : -0.514688E-02 -0.363165E-01 0.148489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765865E-05 -0.618822E-05 -0.169349E-03 + Hartree pot. SCF incomplete : 0.942814E-07 -0.572656E-07 0.286642E-05 + Pulay + GGA : 0.443534E-02 0.364543E-01 -0.153688E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.719107E-03 0.131475E-03 -0.536595E-02 + atom # 348 + Hellmann-Feynman : 0.883412E-01 -0.644224E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131167E-03 -0.172193E-02 0.889583E-02 + Hartree pot. SCF incomplete : -0.137227E-05 0.856502E-07 -0.292112E-05 + Pulay + GGA : -0.877870E-01 0.650998E-01 0.143699E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.683970E-03 -0.104451E-02 0.821279E-01 + atom # 349 + Hellmann-Feynman : 0.179260E+00 0.267464E-01 0.260504E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.372074E-04 0.178763E-05 0.179331E-02 + Hartree pot. SCF incomplete : 0.200879E-06 -0.197439E-06 -0.277667E-06 + Pulay + GGA : -0.178683E+00 -0.269199E-01 -0.271977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.539424E-03 -0.171950E-03 -0.968006E-02 + atom # 350 + Hellmann-Feynman : 0.243759E+00 -0.325621E-01 -0.201221E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838450E-03 -0.147549E-02 -0.829264E-02 + Hartree pot. SCF incomplete : 0.789307E-06 -0.263580E-05 0.219051E-05 + Pulay + GGA : -0.245450E+00 0.340912E-01 0.207004E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.851775E-03 0.509958E-04 0.495437E-01 + atom # 351 + Hellmann-Feynman : 0.112661E-01 -0.635693E-02 0.182751E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143199E-03 -0.101350E-03 0.545666E-02 + Hartree pot. SCF incomplete : -0.483584E-06 0.524475E-06 0.239134E-05 + Pulay + GGA : -0.118255E-01 0.667759E-02 -0.183675E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.416709E-03 0.219829E-03 -0.377470E-02 + atom # 352 + Hellmann-Feynman : -0.852549E-01 0.493185E-01 0.144793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.424045E-03 -0.285490E-03 -0.217175E-02 + Hartree pot. SCF incomplete : -0.614532E-08 -0.295016E-06 -0.490770E-06 + Pulay + GGA : 0.813566E-01 -0.470653E-01 -0.145402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.347434E-02 0.196742E-02 -0.630992E-01 + atom # 353 + Hellmann-Feynman : -0.293228E-02 0.169499E-02 -0.114316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840123E-05 0.529655E-05 0.682017E-04 + Hartree pot. SCF incomplete : 0.364679E-06 -0.493706E-07 0.162456E-06 + Pulay + GGA : 0.301301E-02 -0.174571E-02 0.113424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.726940E-04 -0.454758E-04 -0.824474E-03 + atom # 354 + Hellmann-Feynman : -0.413020E-01 -0.301896E-01 -0.241543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100516E-04 -0.173541E-04 -0.140995E-02 + Hartree pot. SCF incomplete : -0.233873E-06 0.505809E-07 -0.296197E-05 + Pulay + GGA : 0.389032E-01 0.289955E-01 0.212345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.238897E-02 -0.121142E-02 -0.306107E-01 + atom # 355 + Hellmann-Feynman : 0.324389E-01 -0.187668E-01 -0.676551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136214E-04 -0.790037E-05 -0.293362E-03 + Hartree pot. SCF incomplete : -0.296482E-06 -0.578494E-06 -0.484636E-05 + Pulay + GGA : -0.317898E-01 0.183598E-01 0.658608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.662518E-03 -0.415412E-03 -0.182411E-01 + atom # 356 + Hellmann-Feynman : 0.863605E-01 -0.498363E-01 0.422671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711831E-05 -0.467529E-05 0.602923E-04 + Hartree pot. SCF incomplete : 0.663062E-07 0.733638E-06 0.248617E-05 + Pulay + GGA : -0.865033E-01 0.499196E-01 -0.422539E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.135660E-03 0.793070E-04 0.195163E-03 + atom # 357 + Hellmann-Feynman : -0.695278E-02 -0.483610E-01 0.461570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560632E-05 -0.191103E-04 0.198335E-03 + Hartree pot. SCF incomplete : 0.258417E-08 0.229181E-06 0.136153E-05 + Pulay + GGA : 0.695301E-02 0.486597E-01 -0.462349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.584141E-05 0.279839E-03 -0.578963E-03 + atom # 358 + Hellmann-Feynman : -0.126674E-01 0.725605E-02 -0.384750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141001E-04 -0.852726E-05 -0.109395E-03 + Hartree pot. SCF incomplete : -0.128686E-06 0.657331E-06 0.921472E-07 + Pulay + GGA : 0.124303E-01 -0.712094E-02 0.384427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.223156E-03 0.127241E-03 -0.432227E-03 + atom # 359 + Hellmann-Feynman : -0.499085E-03 0.253866E-03 0.635127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103062E-04 0.783715E-05 0.386442E-03 + Hartree pot. SCF incomplete : -0.186412E-05 -0.562209E-05 0.309101E-05 + Pulay + GGA : 0.667492E-03 -0.333917E-03 -0.642153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.156237E-03 -0.778357E-04 -0.663614E-02 + atom # 360 + Hellmann-Feynman : -0.908689E-02 -0.291768E-01 -0.409981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570107E-05 0.626283E-05 -0.247799E-03 + Hartree pot. SCF incomplete : 0.389986E-06 0.225486E-05 0.623115E-05 + Pulay + GGA : 0.899559E-02 0.291857E-01 0.409474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.852098E-04 0.174287E-04 -0.748983E-03 + atom # 361 + Hellmann-Feynman : 0.390112E-01 -0.224980E-01 0.101095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292910E-05 -0.308107E-05 -0.234606E-03 + Hartree pot. SCF incomplete : -0.150834E-05 0.354815E-06 0.104908E-05 + Pulay + GGA : -0.391678E-01 0.226029E-01 -0.103587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.155252E-03 0.102131E-03 -0.272536E-02 + atom # 362 + Hellmann-Feynman : 0.675376E-01 -0.392245E-01 -0.144660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.486134E-03 -0.241970E-03 0.550634E-02 + Hartree pot. SCF incomplete : -0.756227E-06 -0.536786E-07 0.658398E-07 + Pulay + GGA : -0.669587E-01 0.388744E-01 0.145444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.106419E-02 -0.592030E-03 0.839333E-01 + atom # 363 + Hellmann-Feynman : 0.687529E-01 -0.462569E-01 0.244235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428849E-04 0.285225E-04 0.206332E-02 + Hartree pot. SCF incomplete : -0.192185E-05 -0.648140E-05 -0.287593E-05 + Pulay + GGA : -0.686197E-01 0.465095E-01 -0.255306E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.174224E-03 0.274606E-03 -0.901093E-02 + atom # 364 + Hellmann-Feynman : 0.521237E-01 -0.302731E-01 -0.183719E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109956E-02 -0.613619E-03 -0.742129E-02 + Hartree pot. SCF incomplete : -0.486290E-06 -0.363950E-05 0.292121E-05 + Pulay + GGA : -0.527835E-01 0.306571E-01 0.189859E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.439246E-03 -0.233217E-03 0.539755E-01 + atom # 365 + Hellmann-Feynman : 0.179554E-04 0.131680E-01 0.182745E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887256E-09 0.146593E-03 0.545673E-02 + Hartree pot. SCF incomplete : -0.275753E-08 -0.968001E-06 0.250816E-05 + Pulay + GGA : -0.173141E-04 -0.138178E-01 -0.183669E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.639434E-06 -0.504177E-03 -0.377790E-02 + atom # 366 + Hellmann-Feynman : 0.313070E-01 0.181432E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211775E-03 0.811860E-04 -0.302347E-02 + Hartree pot. SCF incomplete : 0.787415E-06 -0.125854E-06 0.718251E-06 + Pulay + GGA : -0.308238E-01 -0.178654E-01 -0.145113E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.695728E-03 0.358794E-03 -0.637309E-01 + atom # 367 + Hellmann-Feynman : -0.595684E-05 -0.338626E-02 -0.114260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148537E-08 -0.914791E-05 0.683389E-04 + Hartree pot. SCF incomplete : 0.968479E-08 0.631709E-06 0.472101E-07 + Pulay + GGA : 0.664950E-05 0.347955E-02 0.113369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.703827E-06 0.847818E-04 -0.823153E-03 + atom # 368 + Hellmann-Feynman : 0.318281E-05 0.390799E-04 -0.246218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297272E-08 -0.375456E-07 -0.139637E-02 + Hartree pot. SCF incomplete : -0.651061E-08 -0.233967E-07 -0.501176E-05 + Pulay + GGA : -0.359283E-05 -0.805974E-04 0.219201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.419501E-06 -0.415784E-04 -0.284180E-01 + atom # 369 + Hellmann-Feynman : 0.543360E-01 0.313601E-01 -0.655084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604680E-06 0.391142E-06 -0.298307E-03 + Hartree pot. SCF incomplete : 0.153012E-06 -0.144351E-06 -0.497443E-05 + Pulay + GGA : -0.534563E-01 -0.308817E-01 0.641265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.880466E-03 0.478718E-03 -0.141221E-01 + atom # 370 + Hellmann-Feynman : 0.317794E-05 0.997112E-01 0.422700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169367E-07 0.863566E-05 0.613802E-04 + Hartree pot. SCF incomplete : 0.207734E-07 -0.899184E-07 0.272056E-05 + Pulay + GGA : -0.312432E-05 -0.998703E-01 -0.422572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.574581E-07 -0.150472E-03 0.191530E-03 + atom # 371 + Hellmann-Feynman : 0.490822E-05 0.278697E-04 0.363557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426548E-08 0.506667E-06 0.187440E-03 + Hartree pot. SCF incomplete : 0.300865E-08 0.701348E-06 0.166547E-05 + Pulay + GGA : -0.452676E-05 -0.282870E-04 -0.364324E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.388735E-06 0.790766E-06 -0.577307E-03 + atom # 372 + Hellmann-Feynman : 0.195431E-01 0.113355E-01 -0.381983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145292E-04 -0.839960E-05 -0.125162E-03 + Hartree pot. SCF incomplete : -0.935611E-07 0.285041E-06 -0.138208E-06 + Pulay + GGA : -0.196153E-01 -0.113746E-01 0.381831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.868282E-04 -0.472382E-04 -0.277375E-03 + atom # 373 + Hellmann-Feynman : -0.132832E-04 -0.563812E-03 0.635129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301709E-07 -0.118586E-04 0.384981E-03 + Hartree pot. SCF incomplete : -0.116181E-07 -0.307429E-05 0.191000E-05 + Pulay + GGA : 0.991362E-05 0.805640E-03 -0.642156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.341137E-05 0.226894E-03 -0.664014E-02 + atom # 374 + Hellmann-Feynman : -0.112270E-04 0.103437E-05 -0.360993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.525242E-08 -0.605585E-06 -0.230554E-03 + Hartree pot. SCF incomplete : 0.118146E-07 0.716951E-06 0.612612E-05 + Pulay + GGA : 0.102799E-04 0.378870E-05 0.360618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.930053E-06 0.493444E-05 -0.599176E-03 + atom # 375 + Hellmann-Feynman : 0.262620E-01 0.151358E-01 0.104323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162817E-04 -0.102404E-04 -0.155579E-03 + Hartree pot. SCF incomplete : -0.288919E-05 -0.263955E-05 -0.510186E-05 + Pulay + GGA : -0.263213E-01 -0.151461E-01 -0.107166E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.784211E-04 -0.231579E-04 -0.300436E-02 + atom # 376 + Hellmann-Feynman : -0.920970E-04 0.780604E-01 -0.144661E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227633E-06 0.602806E-03 0.551477E-02 + Hartree pot. SCF incomplete : -0.365173E-07 -0.946310E-06 0.183382E-05 + Pulay + GGA : 0.295470E-04 -0.773223E-01 0.145445E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.623589E-04 0.133993E-02 0.839226E-01 + atom # 377 + Hellmann-Feynman : -0.183759E-04 -0.120573E-03 0.335880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171439E-06 0.290383E-05 0.210805E-02 + Hartree pot. SCF incomplete : 0.707541E-07 -0.393194E-05 -0.320962E-05 + Pulay + GGA : 0.135544E-04 0.135380E-03 -0.347955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.492213E-05 0.137789E-04 -0.997035E-02 + atom # 378 + Hellmann-Feynman : 0.216894E-01 0.122847E-01 -0.179815E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176458E-03 0.118500E-03 -0.653010E-02 + Hartree pot. SCF incomplete : 0.173904E-05 0.279171E-06 0.140979E-05 + Pulay + GGA : -0.220703E-01 -0.125541E-01 0.185932E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : -0.202679E-03 -0.150573E-03 0.546414E-01 + atom # 379 + Hellmann-Feynman : -0.584276E-01 -0.568096E-01 0.191504E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675723E-04 0.345552E-03 0.524344E-02 + Hartree pot. SCF incomplete : -0.181648E-06 -0.231737E-06 0.287976E-05 + Pulay + GGA : 0.568583E-01 0.536559E-01 -0.192513E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.163699E-02 -0.280833E-02 -0.484894E-02 + atom # 380 + Hellmann-Feynman : -0.115263E-04 -0.982424E-01 0.144794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189480E-07 0.448453E-03 -0.217146E-02 + Hartree pot. SCF incomplete : -0.682086E-08 0.179867E-06 -0.453261E-06 + Pulay + GGA : 0.116899E-04 0.937372E-01 -0.145403E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.137834E-06 -0.405665E-02 -0.630927E-01 + atom # 381 + Hellmann-Feynman : -0.726207E-01 0.430070E-01 -0.155198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360030E-05 -0.215117E-05 0.384248E-04 + Hartree pot. SCF incomplete : -0.152710E-06 -0.636065E-07 -0.107781E-05 + Pulay + GGA : 0.728263E-01 -0.432628E-01 0.154710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.209041E-03 -0.258060E-03 -0.450066E-03 + atom # 382 + Hellmann-Feynman : -0.468143E-01 -0.206448E-01 -0.241549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.988610E-05 0.172521E-04 -0.140981E-02 + Hartree pot. SCF incomplete : -0.746882E-06 -0.416384E-06 -0.363945E-05 + Pulay + GGA : 0.446157E-01 0.191023E-01 0.212351E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.220918E-02 -0.152571E-02 -0.306113E-01 + atom # 383 + Hellmann-Feynman : -0.935112E-05 0.374634E-01 -0.676584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.402640E-09 0.157057E-04 -0.293286E-03 + Hartree pot. SCF incomplete : -0.402874E-08 0.283734E-07 -0.504126E-05 + Pulay + GGA : 0.904701E-05 -0.367447E-01 0.658640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.307728E-06 0.734417E-03 -0.182423E-01 + atom # 384 + Hellmann-Feynman : -0.566316E-01 0.234384E-01 0.427860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468867E-05 0.377149E-05 0.112954E-03 + Hartree pot. SCF incomplete : 0.102757E-06 -0.189678E-06 0.287255E-05 + Pulay + GGA : 0.565868E-01 -0.238667E-01 -0.428523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.400181E-04 -0.424700E-03 -0.547742E-03 + atom # 385 + Hellmann-Feynman : -0.453483E-01 0.181587E-01 0.461604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141009E-04 0.150026E-04 0.198520E-03 + Hartree pot. SCF incomplete : -0.507304E-06 -0.456395E-07 0.176571E-05 + Pulay + GGA : 0.456140E-01 -0.183080E-01 -0.462382E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.251137E-03 -0.134334E-03 -0.578057E-03 + atom # 386 + Hellmann-Feynman : -0.745016E-05 -0.146140E-01 -0.384791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987034E-09 0.169522E-04 -0.108528E-03 + Hartree pot. SCF incomplete : 0.106275E-07 -0.602959E-06 -0.379005E-07 + Pulay + GGA : 0.655761E-05 0.143425E-01 0.384462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.882911E-06 -0.255123E-03 -0.437178E-03 + atom # 387 + Hellmann-Feynman : 0.171918E-01 0.730532E-01 0.769949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301628E-04 -0.281575E-04 0.213696E-03 + Hartree pot. SCF incomplete : -0.878951E-06 0.121785E-05 0.640169E-05 + Pulay + GGA : -0.168392E-01 -0.728325E-01 -0.776012E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.321598E-03 0.193823E-03 -0.584269E-02 + atom # 388 + Hellmann-Feynman : -0.298661E-01 0.678316E-02 -0.409932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923610E-05 0.139697E-05 -0.247764E-03 + Hartree pot. SCF incomplete : 0.166511E-05 -0.720122E-06 0.430697E-05 + Pulay + GGA : 0.298205E-01 -0.683804E-02 0.409435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.346745E-04 -0.541987E-04 -0.739988E-03 + atom # 389 + Hellmann-Feynman : -0.179954E-05 0.451462E-01 0.101079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.385026E-08 0.480966E-05 -0.233568E-03 + Hartree pot. SCF incomplete : 0.628752E-07 -0.132938E-06 -0.272504E-05 + Pulay + GGA : 0.716330E-06 -0.452851E-01 -0.103551E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.102418E-05 -0.134176E-03 -0.270805E-02 + atom # 390 + Hellmann-Feynman : -0.113813E-01 0.109223E+00 -0.142965E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147942E-02 0.106267E-02 0.891793E-02 + Hartree pot. SCF incomplete : 0.180668E-05 0.909046E-06 0.358357E-05 + Pulay + GGA : 0.122114E-01 -0.109104E+00 0.143697E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.647501E-03 0.118229E-02 0.820724E-01 + atom # 391 + Hellmann-Feynman : -0.555076E-02 0.825466E-01 0.244281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419953E-04 0.230064E-04 0.206126E-02 + Hartree pot. SCF incomplete : -0.127191E-04 -0.284593E-06 0.198126E-06 + Pulay + GGA : 0.581008E-02 -0.824742E-01 -0.255361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.288596E-03 0.951221E-04 -0.901765E-02 + atom # 392 + Hellmann-Feynman : 0.112774E-03 0.599238E-01 -0.183722E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523813E-06 0.127351E-02 -0.741752E-02 + Hartree pot. SCF incomplete : -0.211637E-07 0.200338E-05 0.337077E-05 + Pulay + GGA : -0.803484E-04 -0.606640E-01 0.189863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.329281E-04 0.535360E-03 0.540018E-01 + atom # 393 + Hellmann-Feynman : -0.399618E-01 -0.139311E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100684E-03 0.263810E-03 0.489541E-02 + Hartree pot. SCF incomplete : -0.435477E-06 -0.121014E-05 0.260904E-05 + Pulay + GGA : 0.377563E-01 0.133507E+00 -0.199511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.210523E-02 -0.554140E-02 -0.430330E-02 + atom # 394 + Hellmann-Feynman : -0.979660E-01 -0.124024E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210077E-03 0.626605E-03 -0.125480E-02 + Hartree pot. SCF incomplete : -0.898930E-07 -0.102037E-07 -0.432953E-06 + Pulay + GGA : 0.941537E-01 0.118482E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.360229E-02 -0.491608E-02 -0.622932E-01 + atom # 395 + Hellmann-Feynman : 0.661473E-01 -0.499455E-01 -0.537699E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212252E-04 0.248994E-06 0.431961E-04 + Hartree pot. SCF incomplete : -0.112822E-06 -0.324803E-06 -0.464581E-06 + Pulay + GGA : -0.663139E-01 0.498555E-01 0.527861E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.187924E-03 -0.899909E-04 -0.941110E-03 + atom # 396 + Hellmann-Feynman : -0.194603E-01 -0.454031E-01 -0.210926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171400E-05 -0.271160E-04 -0.142118E-02 + Hartree pot. SCF incomplete : -0.300347E-06 -0.526243E-06 -0.213498E-05 + Pulay + GGA : 0.195265E-01 0.436027E-01 0.181099E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : 0.675997E-04 -0.182807E-02 -0.312502E-01 + atom # 397 + Hellmann-Feynman : -0.453884E-01 -0.415369E-01 -0.684494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303059E-05 -0.324109E-04 -0.294735E-03 + Hartree pot. SCF incomplete : -0.276654E-06 -0.757044E-07 -0.546953E-05 + Pulay + GGA : 0.438158E-01 0.405338E-01 0.667867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.157595E-02 -0.103565E-02 -0.169274E-01 + atom # 398 + Hellmann-Feynman : 0.918549E-01 -0.129618E-01 0.497419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266241E-05 0.802117E-05 0.116491E-03 + Hartree pot. SCF incomplete : -0.193197E-06 -0.387999E-06 0.229774E-05 + Pulay + GGA : -0.921193E-01 0.126465E-01 -0.499593E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.267181E-03 -0.307642E-03 -0.205566E-02 + atom # 399 + Hellmann-Feynman : 0.363192E-02 0.167712E-01 0.442985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182369E-04 0.541387E-05 0.181353E-03 + Hartree pot. SCF incomplete : -0.977839E-07 -0.284485E-06 0.148408E-05 + Pulay + GGA : -0.396409E-02 -0.167779E-01 -0.444102E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.314036E-03 -0.163239E-05 -0.933934E-03 + atom # 400 + Hellmann-Feynman : -0.592089E-01 0.526699E-01 -0.488498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.939407E-05 0.211051E-05 -0.120174E-03 + Hartree pot. SCF incomplete : -0.272864E-06 -0.461049E-06 -0.288219E-06 + Pulay + GGA : 0.591588E-01 -0.531005E-01 0.487329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.409532E-04 -0.428960E-03 -0.128940E-02 + atom # 401 + Hellmann-Feynman : -0.574039E-01 0.582438E-01 0.803209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244711E-04 0.591636E-04 0.422236E-03 + Hartree pot. SCF incomplete : 0.102259E-05 0.597469E-05 0.503803E-05 + Pulay + GGA : 0.569626E-01 -0.586322E-01 -0.811723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.415831E-03 -0.323238E-03 -0.808669E-02 + atom # 402 + Hellmann-Feynman : -0.475304E-01 -0.422028E-01 -0.476351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.544354E-05 0.104652E-04 -0.223642E-03 + Hartree pot. SCF incomplete : 0.710186E-06 0.423906E-06 0.404050E-05 + Pulay + GGA : 0.470491E-01 0.419648E-01 0.474221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.475205E-03 -0.227164E-03 -0.234962E-02 + atom # 403 + Hellmann-Feynman : -0.340492E-01 0.137744E-01 0.148443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648042E-05 -0.369191E-07 -0.165192E-03 + Hartree pot. SCF incomplete : 0.484536E-06 0.640932E-06 -0.100067E-05 + Pulay + GGA : 0.337942E-01 -0.144471E-01 -0.153613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.260964E-03 -0.672049E-03 -0.533614E-02 + atom # 404 + Hellmann-Feynman : 0.231832E+00 0.275269E+00 -0.145878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.373548E-04 0.194140E-02 0.405765E-02 + Hartree pot. SCF incomplete : 0.243717E-06 -0.869283E-06 -0.315163E-05 + Pulay + GGA : -0.231169E+00 -0.275550E+00 0.146630E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : 0.625982E-03 0.165966E-02 0.792201E-01 + atom # 405 + Hellmann-Feynman : 0.112728E+00 0.141969E+00 0.260383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191585E-04 -0.306007E-04 0.179287E-02 + Hartree pot. SCF incomplete : -0.485940E-05 -0.499763E-05 0.190117E-05 + Pulay + GGA : -0.112566E+00 -0.141290E+00 -0.271832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.138224E-03 0.643390E-03 -0.965492E-02 + atom # 406 + Hellmann-Feynman : 0.935695E-01 0.227218E+00 -0.201241E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.891627E-03 0.150558E-02 -0.834336E-02 + Hartree pot. SCF incomplete : 0.107087E-05 0.463543E-05 0.372501E-05 + Pulay + GGA : -0.929867E-01 -0.229443E+00 0.207024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.307736E-03 -0.714776E-03 0.494878E-01 + atom # 407 + Hellmann-Feynman : -0.140752E+00 0.352738E-01 0.198588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295232E-03 -0.730013E-04 0.489556E-02 + Hartree pot. SCF incomplete : -0.110398E-05 0.372753E-06 0.300496E-05 + Pulay + GGA : 0.134626E+00 -0.342883E-01 -0.199508E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.583190E-02 0.912863E-03 -0.430389E-02 + atom # 408 + Hellmann-Feynman : -0.103238E+00 -0.595253E-01 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.581602E-03 0.294830E-03 -0.931039E-03 + Hartree pot. SCF incomplete : -0.766983E-06 -0.556435E-07 -0.268920E-05 + Pulay + GGA : 0.980792E-01 0.565407E-01 -0.144947E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.457750E-02 -0.268981E-02 -0.608883E-01 + atom # 409 + Hellmann-Feynman : -0.101658E-01 0.822247E-01 -0.537686E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109375E-04 -0.175753E-04 0.430742E-04 + Hartree pot. SCF incomplete : 0.974682E-07 -0.156246E-06 -0.218069E-06 + Pulay + GGA : 0.100031E-01 -0.823243E-01 0.527870E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.173561E-03 -0.117332E-03 -0.938707E-03 + atom # 410 + Hellmann-Feynman : -0.109110E+00 -0.629896E-01 -0.212449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338673E-05 -0.208279E-05 -0.143758E-02 + Hartree pot. SCF incomplete : -0.670463E-06 -0.487008E-06 -0.140380E-05 + Pulay + GGA : 0.105807E+00 0.610403E-01 0.181757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.330680E-02 -0.195189E-02 -0.321304E-01 + atom # 411 + Hellmann-Feynman : -0.142273E-02 -0.866831E-03 -0.679740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173718E-04 -0.100914E-04 -0.298168E-03 + Hartree pot. SCF incomplete : -0.385312E-06 0.133384E-06 -0.510140E-05 + Pulay + GGA : 0.538808E-03 0.322532E-03 0.660730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.901680E-03 -0.554257E-03 -0.193129E-01 + atom # 412 + Hellmann-Feynman : 0.347195E-01 0.860123E-01 0.497449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.507168E-05 -0.606122E-05 0.115913E-03 + Hartree pot. SCF incomplete : 0.895879E-07 -0.672934E-07 0.150239E-05 + Pulay + GGA : -0.351252E-01 -0.860787E-01 -0.499623E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.400547E-03 -0.724932E-04 -0.205678E-02 + atom # 413 + Hellmann-Feynman : 0.761736E-02 0.436426E-02 0.446807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.745548E-05 0.473061E-05 0.211318E-03 + Hartree pot. SCF incomplete : -0.185613E-06 -0.888255E-06 0.163234E-05 + Pulay + GGA : -0.796552E-02 -0.456360E-02 -0.447898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.340896E-03 -0.195503E-03 -0.877916E-03 + atom # 414 + Hellmann-Feynman : 0.421748E-01 0.243659E-01 -0.512414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.926485E-05 0.544562E-05 -0.136648E-03 + Hartree pot. SCF incomplete : -0.339735E-06 -0.404387E-06 0.115573E-06 + Pulay + GGA : -0.423675E-01 -0.244762E-01 0.510627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.183835E-03 -0.105181E-03 -0.192386E-02 + atom # 415 + Hellmann-Feynman : 0.215660E-01 -0.789552E-01 0.803357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586451E-04 -0.763419E-05 0.417283E-03 + Hartree pot. SCF incomplete : 0.787852E-06 0.266766E-05 0.672375E-05 + Pulay + GGA : -0.221264E-01 0.787450E-01 -0.811895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.500893E-03 -0.215103E-03 -0.811463E-02 + atom # 416 + Hellmann-Feynman : -0.170954E-01 -0.983515E-02 -0.489990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139958E-04 0.803113E-05 -0.245423E-03 + Hartree pot. SCF incomplete : 0.404033E-06 -0.651940E-06 0.550622E-05 + Pulay + GGA : 0.160926E-01 0.925297E-02 0.486885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.988389E-03 -0.574800E-03 -0.334418E-02 + atom # 417 + Hellmann-Feynman : 0.654190E-01 0.377833E-01 0.554435E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196568E-04 0.122245E-04 -0.154562E-03 + Hartree pot. SCF incomplete : 0.948647E-06 0.638083E-06 0.190194E-05 + Pulay + GGA : -0.668491E-01 -0.386141E-01 -0.625988E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.140950E-02 -0.817962E-03 -0.730800E-02 + atom # 418 + Hellmann-Feynman : 0.354369E+00 0.628038E-01 -0.145877E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160777E-02 -0.930312E-03 0.406758E-02 + Hartree pot. SCF incomplete : -0.887912E-06 0.246513E-06 -0.415105E-05 + Pulay + GGA : -0.354249E+00 -0.619334E-01 0.146629E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : 0.172676E-02 -0.596779E-04 0.792850E-01 + atom # 419 + Hellmann-Feynman : 0.938820E-01 0.540181E-01 0.400039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187872E-03 0.108564E-03 0.217994E-02 + Hartree pot. SCF incomplete : -0.127490E-06 0.441828E-05 -0.491480E-06 + Pulay + GGA : -0.893504E-01 -0.514260E-01 -0.406731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.471928E-02 0.270505E-02 -0.451284E-02 + atom # 420 + Hellmann-Feynman : 0.810330E+00 0.467677E+00 -0.122973E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.810060E-03 -0.446075E-03 -0.429367E-02 + Hartree pot. SCF incomplete : 0.206983E-06 0.743781E-06 -0.177945E-05 + Pulay + GGA : -0.798997E+00 -0.461265E+00 0.129857E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.105229E-01 0.596724E-02 0.645479E-01 + atom # 421 + Hellmann-Feynman : -0.141022E+00 0.815266E-01 0.195244E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308408E-03 -0.196888E-03 0.485310E-02 + Hartree pot. SCF incomplete : -0.608025E-06 0.254892E-06 0.378669E-05 + Pulay + GGA : 0.134832E+00 -0.779573E-01 -0.196375E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.588217E-02 0.337263E-02 -0.644818E-02 + atom # 422 + Hellmann-Feynman : -0.790560E-01 0.457325E-01 0.146394E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466248E-03 -0.309981E-03 0.515682E-03 + Hartree pot. SCF incomplete : -0.467754E-06 -0.281778E-06 -0.174024E-06 + Pulay + GGA : 0.755334E-01 -0.436986E-01 -0.146959E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.305677E-02 0.172366E-02 -0.560119E-01 + atom # 423 + Hellmann-Feynman : 0.226078E-01 -0.130472E-01 -0.360503E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270180E-04 0.160832E-04 0.371458E-04 + Hartree pot. SCF incomplete : -0.123564E-06 0.606498E-07 0.842311E-06 + Pulay + GGA : -0.227574E-01 0.131319E-01 0.349100E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.176679E-03 0.100794E-03 -0.110230E-02 + atom # 424 + Hellmann-Feynman : -0.723752E-01 0.181403E-01 -0.183264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202855E-04 -0.410869E-05 -0.143778E-02 + Hartree pot. SCF incomplete : -0.563955E-08 0.747227E-06 -0.145274E-06 + Pulay + GGA : 0.688403E-01 -0.181038E-01 0.152507E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.355517E-02 0.331415E-04 -0.321954E-01 + atom # 425 + Hellmann-Feynman : -0.809374E-01 0.466444E-01 -0.740182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208475E-05 -0.126435E-05 -0.309437E-03 + Hartree pot. SCF incomplete : -0.164537E-06 0.268088E-07 -0.599391E-05 + Pulay + GGA : 0.779288E-01 -0.449420E-01 0.718982E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.300668E-02 0.170117E-02 -0.215150E-01 + atom # 426 + Hellmann-Feynman : 0.910364E-01 -0.526014E-01 0.510166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733700E-05 0.416021E-05 0.125464E-03 + Hartree pot. SCF incomplete : 0.412454E-08 0.116199E-06 0.225137E-05 + Pulay + GGA : -0.916857E-01 0.529766E-01 -0.512497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.656677E-03 0.379464E-03 -0.220341E-02 + atom # 427 + Hellmann-Feynman : -0.270489E-01 0.132561E-01 0.481825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185621E-05 0.309638E-06 0.211597E-03 + Hartree pot. SCF incomplete : -0.341772E-06 0.278472E-06 0.126639E-05 + Pulay + GGA : 0.267783E-01 -0.130563E-01 -0.483293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.269099E-03 0.200461E-03 -0.125509E-02 + atom # 428 + Hellmann-Feynman : -0.360532E-01 0.207383E-01 -0.535578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818215E-05 0.477013E-05 -0.147931E-03 + Hartree pot. SCF incomplete : -0.921589E-07 0.154199E-06 0.690342E-06 + Pulay + GGA : 0.359260E-01 -0.206668E-01 0.534103E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.135435E-03 0.764103E-04 -0.162210E-02 + atom # 429 + Hellmann-Feynman : -0.466048E-01 0.267161E-01 0.826326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391183E-04 -0.252339E-04 0.333064E-03 + Hartree pot. SCF incomplete : 0.112317E-05 -0.222262E-05 0.686559E-05 + Pulay + GGA : 0.463948E-01 -0.265668E-01 -0.836080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.169758E-03 0.121855E-03 -0.941415E-02 + atom # 430 + Hellmann-Feynman : 0.607355E-01 -0.205862E-01 -0.502133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189455E-04 -0.285441E-04 -0.242335E-03 + Hartree pot. SCF incomplete : 0.242036E-06 0.239721E-06 0.494161E-05 + Pulay + GGA : -0.614824E-01 0.207355E-01 0.498295E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.727726E-03 0.120953E-03 -0.407539E-02 + atom # 431 + Hellmann-Feynman : -0.410429E-01 0.236274E-01 0.105432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318260E-04 -0.194527E-04 -0.140027E-03 + Hartree pot. SCF incomplete : 0.348229E-06 0.524196E-06 0.394003E-05 + Pulay + GGA : 0.404441E-01 -0.232609E-01 -0.113566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.566666E-03 0.347526E-03 -0.826955E-02 + atom # 432 + Hellmann-Feynman : 0.101438E+01 -0.585617E+00 -0.138213E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456124E-02 -0.258609E-02 0.576777E-02 + Hartree pot. SCF incomplete : 0.120947E-07 -0.478458E-06 -0.328259E-06 + Pulay + GGA : -0.103997E+01 0.600337E+00 0.138801E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.210248E-01 0.121336E-01 0.646266E-01 + atom # 433 + Hellmann-Feynman : -0.290005E+00 -0.691156E-01 0.281471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581346E-05 -0.197010E-03 0.210305E-02 + Hartree pot. SCF incomplete : 0.885566E-06 -0.416541E-06 0.778980E-06 + Pulay + GGA : 0.293233E+00 0.695744E-01 -0.289673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.322401E-02 0.261417E-03 -0.609855E-02 + atom # 434 + Hellmann-Feynman : 0.576491E-01 -0.337644E-01 -0.245625E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143131E-04 0.438179E-05 -0.141728E-01 + Hartree pot. SCF incomplete : 0.133676E-05 -0.231391E-05 -0.218696E-05 + Pulay + GGA : -0.562707E-01 0.329849E-01 0.252089E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : 0.139410E-02 -0.777356E-03 0.504684E-01 + atom # 435 + Hellmann-Feynman : -0.201447E-01 0.792067E-01 0.191501E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.349583E-03 -0.142563E-03 0.524342E-02 + Hartree pot. SCF incomplete : -0.304356E-06 0.493512E-06 0.310839E-05 + Pulay + GGA : 0.182011E-01 -0.762762E-01 -0.192511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.159429E-02 0.278839E-02 -0.484924E-02 + atom # 436 + Hellmann-Feynman : -0.585351E-01 0.146994E+00 0.144634E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473174E-03 -0.556268E-03 -0.125465E-02 + Hartree pot. SCF incomplete : -0.502788E-06 -0.711942E-07 -0.396594E-06 + Pulay + GGA : 0.556463E-01 -0.140921E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.241618E-02 0.551673E-02 -0.622908E-01 + atom # 437 + Hellmann-Feynman : 0.735226E-01 0.413376E-01 -0.155272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418726E-05 -0.103487E-05 0.382809E-04 + Hartree pot. SCF incomplete : -0.486409E-07 -0.280416E-07 -0.150697E-06 + Pulay + GGA : -0.738445E-01 -0.413908E-01 0.154783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.326228E-03 -0.542070E-04 -0.451723E-03 + atom # 438 + Hellmann-Feynman : -0.997050E-02 0.571013E-02 -0.153942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243060E-04 0.138792E-04 -0.142441E-02 + Hartree pot. SCF incomplete : 0.150722E-06 -0.199167E-06 -0.205371E-05 + Pulay + GGA : 0.952004E-02 -0.549504E-02 0.127872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.474613E-03 0.228777E-03 -0.274964E-01 + atom # 439 + Hellmann-Feynman : -0.132628E-01 0.600301E-01 -0.684475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267316E-04 0.188206E-04 -0.295187E-03 + Hartree pot. SCF incomplete : -0.421764E-06 -0.461791E-06 -0.540267E-05 + Pulay + GGA : 0.132104E-01 -0.582156E-01 0.667848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.795670E-04 0.183288E-02 -0.169274E-01 + atom # 440 + Hellmann-Feynman : 0.485689E-01 0.372841E-01 0.427868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271177E-06 -0.575349E-05 0.111563E-03 + Hartree pot. SCF incomplete : 0.300053E-06 0.453666E-06 0.268982E-05 + Pulay + GGA : -0.489217E-01 -0.370271E-01 -0.428535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.352771E-03 0.251693E-03 -0.552413E-03 + atom # 441 + Hellmann-Feynman : 0.366899E-01 -0.212192E-01 0.497479E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118005E-04 -0.660716E-05 0.203912E-03 + Hartree pot. SCF incomplete : 0.140960E-06 0.107510E-06 0.969933E-06 + Pulay + GGA : -0.368580E-01 0.213126E-01 -0.498319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.156192E-03 0.868985E-04 -0.634432E-03 + atom # 442 + Hellmann-Feynman : 0.751908E-01 0.248272E-01 -0.488471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346655E-05 -0.956357E-05 -0.121362E-03 + Hartree pot. SCF incomplete : -0.379424E-07 0.651946E-06 0.425444E-06 + Pulay + GGA : -0.755410E-01 -0.245678E-01 0.487304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.353740E-03 0.250517E-03 -0.128797E-02 + atom # 443 + Hellmann-Feynman : 0.546404E-01 -0.513094E-01 0.769878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127348E-04 0.406314E-04 0.213215E-03 + Hartree pot. SCF incomplete : -0.866404E-07 -0.193216E-05 0.714031E-05 + Pulay + GGA : -0.546786E-01 0.509516E-01 -0.775958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.510713E-04 -0.319041E-03 -0.585971E-02 + atom # 444 + Hellmann-Feynman : -0.178743E-01 0.102646E-01 -0.491813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117694E-04 0.524394E-05 -0.223722E-03 + Hartree pot. SCF incomplete : 0.106534E-06 0.101543E-05 0.592662E-05 + Pulay + GGA : 0.174787E-01 -0.100307E-01 0.489877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.407285E-03 0.240135E-03 -0.215381E-02 + atom # 445 + Hellmann-Feynman : 0.288616E-01 0.225731E-01 0.148526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115026E-05 0.674473E-05 -0.169034E-03 + Hartree pot. SCF incomplete : 0.125198E-05 0.909415E-07 0.977905E-06 + Pulay + GGA : -0.293163E-01 -0.219993E-01 -0.153721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.454592E-03 0.580671E-03 -0.536314E-02 + atom # 446 + Hellmann-Feynman : 0.997757E-01 -0.445732E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159018E-02 0.809574E-03 0.889345E-02 + Hartree pot. SCF incomplete : -0.965656E-06 -0.148620E-05 0.183472E-05 + Pulay + GGA : -0.100088E+00 0.437380E-01 0.143699E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.127712E-02 -0.271479E-04 0.821069E-01 + atom # 447 + Hellmann-Feynman : 0.134086E+00 -0.773914E-01 0.219591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295325E-03 0.168566E-03 0.168946E-02 + Hartree pot. SCF incomplete : 0.293122E-06 -0.460804E-05 0.671297E-06 + Pulay + GGA : -0.132872E+00 0.767254E-01 -0.230967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.919093E-03 -0.502112E-03 -0.968575E-02 + atom # 448 + Hellmann-Feynman : 0.150209E+00 -0.194817E+00 -0.201246E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170648E-02 0.132984E-04 -0.830645E-02 + Hartree pot. SCF incomplete : 0.147150E-05 -0.424983E-05 0.353655E-05 + Pulay + GGA : -0.152329E+00 0.195576E+00 0.207034E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.411714E-03 0.767950E-03 0.495762E-01 + atom # 449 + Hellmann-Feynman : 0.506495E-01 0.294191E-01 0.200093E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113855E-03 0.469316E-04 0.538247E-02 + Hartree pot. SCF incomplete : -0.150998E-06 0.133628E-06 0.431166E-05 + Pulay + GGA : -0.485749E-01 -0.282249E-01 -0.200654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.218829E-02 0.124128E-02 -0.223906E-03 + atom # 450 + Hellmann-Feynman : -0.903087E-01 0.140247E+00 0.142289E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209209E-03 -0.333217E-03 -0.272761E-02 + Hartree pot. SCF incomplete : -0.777711E-06 0.174047E-06 -0.565116E-06 + Pulay + GGA : 0.867819E-01 -0.135905E+00 -0.142996E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.331832E-02 0.400951E-02 -0.734423E-01 + atom # 451 + Hellmann-Feynman : 0.637273E-01 0.368272E-01 -0.138171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101943E-04 0.664180E-05 0.531359E-04 + Hartree pot. SCF incomplete : 0.238924E-06 0.651626E-07 -0.213114E-06 + Pulay + GGA : -0.640673E-01 -0.370232E-01 0.137633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.329539E-03 -0.189259E-03 -0.484835E-03 + atom # 452 + Hellmann-Feynman : 0.546654E-02 0.509206E-01 -0.241500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199082E-04 -0.191922E-06 -0.140987E-02 + Hartree pot. SCF incomplete : -0.720336E-07 0.634462E-06 -0.366027E-05 + Pulay + GGA : -0.567039E-02 -0.483085E-01 0.212304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.184019E-03 0.261253E-02 -0.306096E-01 + atom # 453 + Hellmann-Feynman : 0.291770E-01 0.844484E-02 -0.675632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454531E-05 0.175362E-05 -0.285790E-03 + Hartree pot. SCF incomplete : 0.647206E-07 -0.864731E-07 -0.504214E-05 + Pulay + GGA : -0.277886E-01 -0.800189E-02 0.660836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.138395E-02 0.444625E-03 -0.150872E-01 + atom # 454 + Hellmann-Feynman : 0.536908E-01 0.310269E-01 0.410927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129167E-04 0.763584E-05 0.522201E-04 + Hartree pot. SCF incomplete : 0.646847E-07 -0.359052E-06 0.191982E-05 + Pulay + GGA : -0.537289E-01 -0.310436E-01 -0.410956E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.250858E-04 -0.945626E-05 0.243857E-04 + atom # 455 + Hellmann-Feynman : 0.383762E-01 0.302104E-01 0.461577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195365E-04 0.540547E-05 0.198385E-03 + Hartree pot. SCF incomplete : 0.778178E-08 0.776800E-06 0.144269E-05 + Pulay + GGA : -0.386383E-01 -0.303634E-01 -0.462355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.242574E-03 -0.146775E-03 -0.578010E-03 + atom # 456 + Hellmann-Feynman : 0.624636E-01 -0.360468E-01 -0.412189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552109E-05 -0.249218E-05 -0.118893E-03 + Hartree pot. SCF incomplete : 0.682850E-07 0.250552E-06 0.644238E-06 + Pulay + GGA : -0.627947E-01 0.361186E-01 0.411256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.325514E-03 0.695486E-04 -0.105053E-02 + atom # 457 + Hellmann-Feynman : 0.269568E-02 0.155646E-02 0.592413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321151E-05 0.133875E-05 0.387389E-03 + Hartree pot. SCF incomplete : 0.461093E-05 0.140829E-05 0.132185E-04 + Pulay + GGA : -0.307400E-02 -0.173271E-02 -0.599261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.370502E-03 -0.173505E-03 -0.644747E-02 + atom # 458 + Hellmann-Feynman : 0.207409E-01 0.224985E-01 -0.409976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346417E-05 -0.995826E-05 -0.247872E-03 + Hartree pot. SCF incomplete : -0.159480E-05 -0.758431E-07 0.378299E-05 + Pulay + GGA : -0.207872E-01 -0.224161E-01 0.409469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.513215E-04 0.723280E-04 -0.751015E-03 + atom # 459 + Hellmann-Feynman : 0.363740E-01 -0.169237E-01 0.183100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128656E-04 0.128317E-04 -0.191341E-03 + Hartree pot. SCF incomplete : -0.361692E-06 -0.112066E-05 -0.334838E-05 + Pulay + GGA : -0.366822E-01 0.168047E-01 -0.185908E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.295757E-03 -0.107324E-03 -0.300332E-02 + atom # 460 + Hellmann-Feynman : 0.123680E+00 0.713228E-01 -0.143063E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298529E-03 0.210407E-03 0.591620E-02 + Hartree pot. SCF incomplete : -0.543456E-06 -0.497328E-06 0.395195E-05 + Pulay + GGA : -0.123775E+00 -0.713436E-01 0.143830E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.203545E-03 0.189121E-03 0.825732E-01 + atom # 461 + Hellmann-Feynman : 0.743054E-01 -0.365225E-01 0.244223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869573E-06 -0.486739E-04 0.206235E-02 + Hartree pot. SCF incomplete : 0.492638E-05 0.557546E-05 -0.139087E-05 + Pulay + GGA : -0.744367E-01 0.363054E-01 -0.255297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : -0.125512E-03 -0.260197E-03 -0.901306E-02 + atom # 462 + Hellmann-Feynman : 0.785322E-02 0.241392E-01 -0.191402E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704878E-03 0.311219E-03 -0.659539E-02 + Hartree pot. SCF incomplete : -0.132710E-06 0.602577E-05 -0.558807E-05 + Pulay + GGA : -0.825625E-02 -0.255271E-01 0.197559E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.301716E-03 -0.107058E-02 0.549660E-01 + atom # 463 + Hellmann-Feynman : 0.584356E-01 -0.568160E-01 0.191503E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.675392E-04 0.345584E-03 0.524342E-02 + Hartree pot. SCF incomplete : 0.170392E-06 -0.220460E-06 0.287784E-05 + Pulay + GGA : -0.568653E-01 0.536621E-01 -0.192512E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.163805E-02 -0.280850E-02 -0.484936E-02 + atom # 464 + Hellmann-Feynman : 0.761974E-01 -0.148134E+00 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148550E-03 0.286226E-03 -0.272753E-02 + Hartree pot. SCF incomplete : 0.309524E-06 -0.444260E-06 -0.581136E-06 + Pulay + GGA : -0.742012E-01 0.142906E+00 -0.142998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.184795E-02 -0.494232E-02 -0.734362E-01 + atom # 465 + Hellmann-Feynman : 0.726048E-01 0.430051E-01 -0.155188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360071E-05 -0.215801E-05 0.384190E-04 + Hartree pot. SCF incomplete : 0.167241E-06 -0.743069E-07 -0.107222E-05 + Pulay + GGA : -0.728103E-01 -0.432602E-01 0.154702E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.208882E-03 -0.257299E-03 -0.448898E-03 + atom # 466 + Hellmann-Feynman : 0.468079E-01 -0.206586E-01 -0.241560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987865E-05 0.172556E-04 -0.140981E-02 + Hartree pot. SCF incomplete : 0.752270E-06 -0.417551E-06 -0.362818E-05 + Pulay + GGA : -0.446113E-01 0.191151E-01 0.212363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.220722E-02 -0.152669E-02 -0.306108E-01 + atom # 467 + Hellmann-Feynman : 0.218992E-01 0.210231E-01 -0.675674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672368E-06 -0.469924E-05 -0.285743E-03 + Hartree pot. SCF incomplete : 0.259644E-06 0.951446E-07 -0.531897E-05 + Pulay + GGA : -0.207932E-01 -0.200889E-01 0.660877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.110558E-02 0.929595E-03 -0.150880E-01 + atom # 468 + Hellmann-Feynman : 0.566201E-01 0.234215E-01 0.427857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470805E-05 0.377990E-05 0.112935E-03 + Hartree pot. SCF incomplete : -0.737630E-07 -0.178479E-06 0.286340E-05 + Pulay + GGA : -0.565749E-01 -0.238496E-01 -0.428518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.403923E-04 -0.424522E-03 -0.545803E-03 + atom # 469 + Hellmann-Feynman : 0.453482E-01 0.181527E-01 0.461583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141027E-04 0.150131E-04 0.198511E-03 + Hartree pot. SCF incomplete : 0.527656E-06 -0.509398E-07 0.175324E-05 + Pulay + GGA : -0.456133E-01 -0.183024E-01 -0.462360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.250377E-03 -0.134710E-03 -0.577064E-03 + atom # 470 + Hellmann-Feynman : -0.677744E-04 0.721566E-01 -0.412223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780552E-06 0.617974E-05 -0.118001E-03 + Hartree pot. SCF incomplete : -0.335726E-06 -0.310299E-06 0.307099E-06 + Pulay + GGA : -0.365206E-04 -0.724758E-01 0.411290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.103850E-03 -0.313301E-03 -0.104986E-02 + atom # 471 + Hellmann-Feynman : -0.171999E-01 0.730693E-01 0.769942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.301449E-04 -0.281360E-04 0.213685E-03 + Hartree pot. SCF incomplete : 0.883432E-06 0.109765E-05 0.628000E-05 + Pulay + GGA : 0.168408E-01 -0.728481E-01 -0.776005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.328078E-03 0.194217E-03 -0.584347E-02 + atom # 472 + Hellmann-Feynman : 0.298486E-01 0.677885E-02 -0.409923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922343E-05 0.139668E-05 -0.247746E-03 + Hartree pot. SCF incomplete : -0.167967E-05 -0.763349E-06 0.433044E-05 + Pulay + GGA : -0.298046E-01 -0.683418E-02 0.409425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.330320E-04 -0.546969E-04 -0.741722E-03 + atom # 473 + Hellmann-Feynman : 0.342959E-02 0.400374E-01 0.183091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188044E-04 0.403255E-05 -0.191163E-03 + Hartree pot. SCF incomplete : -0.201796E-05 0.214054E-06 -0.378535E-05 + Pulay + GGA : -0.370836E-02 -0.401945E-01 -0.185887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.261979E-03 -0.152816E-03 -0.299035E-02 + atom # 474 + Hellmann-Feynman : 0.111552E-01 0.109055E+00 -0.142966E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147934E-02 0.106076E-02 0.891749E-02 + Hartree pot. SCF incomplete : -0.174797E-05 0.943389E-06 0.364762E-05 + Pulay + GGA : -0.120783E-01 -0.108896E+00 0.143698E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.554457E-03 0.122123E-02 0.821083E-01 + atom # 475 + Hellmann-Feynman : 0.552359E-02 0.825521E-01 0.244292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.422919E-04 0.230315E-04 0.206119E-02 + Hartree pot. SCF incomplete : 0.127231E-04 -0.581148E-06 0.149122E-06 + Pulay + GGA : -0.579381E-02 -0.824788E-01 -0.255376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.299790E-03 0.956976E-04 -0.902250E-02 + atom # 476 + Hellmann-Feynman : 0.249551E-01 -0.556797E-02 -0.191407E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606978E-03 0.470293E-03 -0.658962E-02 + Hartree pot. SCF incomplete : 0.640830E-05 -0.296998E-05 -0.617172E-05 + Pulay + GGA : -0.263444E-01 0.591998E-02 0.197562E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.775949E-03 0.819336E-03 0.549506E-01 + atom # 477 + Hellmann-Feynman : 0.383145E-05 -0.162659E+00 0.195252E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352799E-08 0.337000E-03 0.485302E-02 + Hartree pot. SCF incomplete : 0.343888E-08 -0.828319E-06 0.295064E-05 + Pulay + GGA : -0.365879E-05 0.155509E+00 -0.196382E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.179626E-06 -0.681380E-02 -0.644460E-02 + atom # 478 + Hellmann-Feynman : 0.979369E-01 -0.124026E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210091E-03 0.626615E-03 -0.125486E-02 + Hartree pot. SCF incomplete : 0.895363E-07 -0.353404E-08 -0.441730E-06 + Pulay + GGA : -0.941249E-01 0.118483E+00 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.360200E-02 -0.491632E-02 -0.622922E-01 + atom # 479 + Hellmann-Feynman : 0.135375E-04 0.261558E-01 -0.361017E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477752E-08 -0.305092E-04 0.371109E-04 + Hartree pot. SCF incomplete : -0.271875E-08 -0.286570E-06 0.121111E-06 + Pulay + GGA : -0.145770E-04 -0.263289E-01 0.349663E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.103743E-05 -0.203842E-03 -0.109820E-02 + atom # 480 + Hellmann-Feynman : -0.460648E-05 -0.114950E-01 -0.153981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297307E-08 -0.281853E-04 -0.142439E-02 + Hartree pot. SCF incomplete : 0.630459E-08 -0.967402E-07 -0.158389E-05 + Pulay + GGA : 0.331550E-05 0.109334E-01 0.127910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.128170E-05 -0.589878E-03 -0.274978E-01 + atom # 481 + Hellmann-Feynman : 0.453788E-01 -0.415265E-01 -0.684481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302468E-05 -0.324138E-04 -0.294735E-03 + Hartree pot. SCF incomplete : 0.272039E-06 -0.833951E-07 -0.547132E-05 + Pulay + GGA : -0.438057E-01 0.405236E-01 0.667854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.157647E-02 -0.103545E-02 -0.169272E-01 + atom # 482 + Hellmann-Feynman : -0.450581E-05 0.105157E+00 0.510164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384279E-08 -0.726272E-05 0.126785E-03 + Hartree pot. SCF incomplete : 0.182669E-07 -0.181384E-06 0.265283E-05 + Pulay + GGA : 0.474572E-05 -0.105905E+00 -0.512499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.254336E-06 -0.755689E-03 -0.220566E-02 + atom # 483 + Hellmann-Feynman : -0.618471E-05 0.423469E-01 0.497428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148627E-08 0.142922E-04 0.204017E-03 + Hartree pot. SCF incomplete : 0.199247E-07 -0.318968E-06 0.207468E-05 + Pulay + GGA : 0.527660E-05 -0.425404E-01 -0.498268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.889674E-06 -0.179560E-03 -0.633517E-03 + atom # 484 + Hellmann-Feynman : 0.591944E-01 0.526795E-01 -0.488482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.939684E-05 0.210517E-05 -0.120174E-03 + Hartree pot. SCF incomplete : 0.293315E-06 -0.475336E-06 -0.302188E-06 + Pulay + GGA : -0.591452E-01 -0.531094E-01 0.487313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.400998E-04 -0.428286E-03 -0.128963E-02 + atom # 485 + Hellmann-Feynman : -0.214486E-05 -0.535542E-01 0.826133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338331E-07 0.561547E-04 0.338942E-03 + Hartree pot. SCF incomplete : -0.982598E-07 0.350982E-05 0.578171E-05 + Pulay + GGA : -0.196565E-05 0.533071E-01 -0.835848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.417494E-05 -0.187474E-03 -0.937015E-02 + atom # 486 + Hellmann-Feynman : -0.138262E-04 -0.205792E-01 -0.491851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266078E-08 -0.110234E-04 -0.221986E-03 + Hartree pot. SCF incomplete : -0.302326E-07 -0.777877E-06 0.623393E-05 + Pulay + GGA : 0.122993E-04 0.201315E-01 0.489923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.155979E-05 -0.459483E-03 -0.214455E-02 + atom # 487 + Hellmann-Feynman : 0.340314E-01 0.137877E-01 0.148435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646704E-05 -0.262928E-07 -0.165197E-03 + Hartree pot. SCF incomplete : -0.481852E-06 0.566533E-06 -0.996481E-06 + Pulay + GGA : -0.337781E-01 -0.144609E-01 -0.153606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.259273E-03 -0.672707E-03 -0.533700E-02 + atom # 488 + Hellmann-Feynman : -0.439655E-03 0.117233E+01 -0.138210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.425672E-05 0.542264E-02 0.580297E-02 + Hartree pot. SCF incomplete : 0.100032E-06 0.866839E-07 0.127403E-05 + Pulay + GGA : 0.520683E-03 -0.120200E+01 0.138795E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.768713E-04 -0.242513E-01 0.643581E-01 + atom # 489 + Hellmann-Feynman : 0.163449E-04 0.154949E+00 0.219719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510985E-07 -0.335064E-03 0.169438E-02 + Hartree pot. SCF incomplete : -0.808990E-07 0.434422E-05 0.262453E-05 + Pulay + GGA : -0.208524E-04 -0.153446E+00 -0.231072E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.463947E-05 0.117274E-02 -0.965610E-02 + atom # 490 + Hellmann-Feynman : -0.933052E-01 0.227226E+00 -0.201234E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.891962E-03 0.150518E-02 -0.834362E-02 + Hartree pot. SCF incomplete : -0.117777E-05 0.458404E-05 0.377365E-05 + Pulay + GGA : 0.928024E-01 -0.229448E+00 0.207016E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.387965E-03 -0.712306E-03 0.494823E-01 + atom # 491 + Hellmann-Feynman : -0.110545E+00 -0.636386E-01 0.197452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.856417E-04 0.304657E-04 0.460025E-02 + Hartree pot. SCF incomplete : 0.405954E-06 -0.373401E-07 0.367769E-05 + Pulay + GGA : 0.107870E+00 0.620900E-01 -0.198518E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.258959E-02 -0.151815E-02 -0.605806E-02 + atom # 492 + Hellmann-Feynman : -0.171122E-04 -0.912013E-01 0.146392E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623919E-08 0.497393E-03 0.515502E-03 + Hartree pot. SCF incomplete : 0.483586E-08 -0.211387E-06 -0.897319E-07 + Pulay + GGA : 0.163906E-04 0.871281E-01 -0.146958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.710468E-06 -0.357602E-02 -0.560186E-01 + atom # 493 + Hellmann-Feynman : -0.140275E+00 -0.810078E-01 -0.234881E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357942E-04 -0.200365E-04 -0.871563E-06 + Hartree pot. SCF incomplete : -0.879536E-06 -0.191331E-06 -0.513256E-06 + Pulay + GGA : 0.140265E+00 0.809992E-01 -0.500029E-03 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.467968E-04 -0.287884E-04 -0.736295E-03 + atom # 494 + Hellmann-Feynman : -0.204872E-01 -0.717394E-01 -0.183160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135708E-04 -0.157492E-04 -0.143765E-02 + Hartree pot. SCF incomplete : -0.519416E-07 -0.382395E-06 -0.324484E-06 + Pulay + GGA : 0.187882E-01 0.685962E-01 0.152406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.171268E-02 -0.315929E-02 -0.321918E-01 + atom # 495 + Hellmann-Feynman : 0.613607E-06 -0.934474E-01 -0.740197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311743E-08 0.236948E-05 -0.309136E-03 + Hartree pot. SCF incomplete : -0.794555E-08 0.519993E-06 -0.631329E-05 + Pulay + GGA : -0.111186E-05 0.899419E-01 0.718995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.503086E-06 -0.350268E-02 -0.215166E-01 + atom # 496 + Hellmann-Feynman : -0.156477E-01 -0.904583E-02 0.534467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133515E-04 -0.724789E-05 0.113968E-03 + Hartree pot. SCF incomplete : -0.398960E-08 0.332526E-06 0.207956E-05 + Pulay + GGA : 0.155079E-01 0.896799E-02 -0.536956E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.153174E-03 -0.847542E-04 -0.237297E-02 + atom # 497 + Hellmann-Feynman : -0.208889E-02 -0.300743E-01 0.481812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.862979E-06 0.254847E-05 0.211918E-03 + Hartree pot. SCF incomplete : -0.285645E-06 -0.954721E-06 0.191430E-05 + Pulay + GGA : 0.213053E-02 0.297399E-01 -0.483281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.422181E-04 -0.332791E-03 -0.125499E-02 + atom # 498 + Hellmann-Feynman : -0.860823E-06 -0.415131E-01 -0.535586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343000E-08 -0.886327E-05 -0.147768E-03 + Hartree pot. SCF incomplete : 0.111351E-07 -0.197658E-06 0.108470E-06 + Pulay + GGA : 0.470307E-06 0.413662E-01 0.534113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.382811E-06 -0.155924E-03 -0.162041E-02 + atom # 499 + Hellmann-Feynman : -0.178471E+00 -0.103114E+00 0.685028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209704E-04 0.168177E-04 0.402880E-03 + Hartree pot. SCF incomplete : 0.305557E-06 0.263522E-05 0.685826E-05 + Pulay + GGA : 0.177444E+00 0.102491E+00 -0.696998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.100579E-02 -0.603067E-03 -0.115610E-01 + atom # 500 + Hellmann-Feynman : 0.125031E-01 0.629227E-01 -0.502149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144180E-04 0.317845E-04 -0.240820E-03 + Hartree pot. SCF incomplete : 0.395487E-06 -0.129899E-05 0.610634E-05 + Pulay + GGA : -0.127561E-01 -0.636420E-01 0.498313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.267048E-03 -0.688775E-03 -0.407134E-02 + atom # 501 + Hellmann-Feynman : 0.119017E-06 -0.472385E-01 0.105373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.691041E-08 0.405448E-04 -0.137631E-03 + Hartree pot. SCF incomplete : 0.130794E-07 -0.104051E-05 0.258609E-05 + Pulay + GGA : -0.133186E-05 0.465385E-01 -0.113491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.119286E-05 -0.660458E-03 -0.825311E-02 + atom # 502 + Hellmann-Feynman : 0.439701E+01 0.253796E+01 -0.511988E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125503E-01 -0.722128E-02 0.165960E-01 + Hartree pot. SCF incomplete : 0.271506E-05 0.109501E-05 0.425344E-05 + Pulay + GGA : -0.438113E+01 -0.252864E+01 0.520970E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.333213E-02 0.210130E-02 0.106414E+00 + atom # 503 + Hellmann-Feynman : -0.204745E+00 -0.216539E+00 0.281066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171513E-03 0.104105E-03 0.211036E-02 + Hartree pot. SCF incomplete : 0.153253E-05 0.729646E-05 0.219209E-05 + Pulay + GGA : 0.206797E+00 0.219070E+00 -0.289210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.188279E-02 0.264225E-02 -0.603082E-02 + atom # 504 + Hellmann-Feynman : 0.952092E-04 0.669762E-01 -0.245743E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161951E-06 0.932604E-04 -0.142033E-01 + Hartree pot. SCF incomplete : 0.405713E-09 0.303825E-05 -0.246246E-05 + Pulay + GGA : -0.620469E-04 -0.656348E-01 0.252204E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.330008E-04 0.143761E-02 0.503979E-01 + atom # 505 + Hellmann-Feynman : 0.416612E-04 -0.875122E-03 -0.610937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140391E-07 0.800068E-04 0.191941E-01 + Hartree pot. SCF incomplete : 0.128624E-07 -0.438874E-06 0.131598E-04 + Pulay + GGA : -0.164185E-04 0.836514E-03 0.609038E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.252415E-04 0.409599E-04 0.215207E-03 + atom # 506 + Hellmann-Feynman : -0.578780E-04 -0.141370E-03 0.992518E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328307E-05 0.129801E-04 -0.538131E+00 + Hartree pot. SCF incomplete : 0.245217E-09 0.441675E-07 -0.428604E-05 + Pulay + GGA : 0.532483E-04 0.130807E-03 -0.940226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.134632E-05 0.246107E-05 -0.152184E-01 + atom # 507 + Hellmann-Feynman : -0.700016E-05 0.203421E-03 0.164034E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190471E-05 -0.251965E-04 -0.426394E-01 + Hartree pot. SCF incomplete : -0.540178E-08 0.559054E-08 -0.115460E-04 + Pulay + GGA : 0.555076E-05 -0.690506E-04 -0.132925E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.449909E-06 0.109179E-03 0.268443E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.4020E-05 + | Change of sum of eigenvalues : 0.3232E-01 eV + | Change of total energy : -0.1267E-07 eV + | Change of forces : 0.1397E-05 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.814002 -8947.48423 + 2 2.00000 -328.804747 -8947.23239 + 3 2.00000 -328.804747 -8947.23239 + 4 2.00000 -328.804747 -8947.23239 + 5 2.00000 -328.804694 -8947.23096 + 6 2.00000 -328.804694 -8947.23096 + 7 2.00000 -328.804694 -8947.23096 + 8 2.00000 -328.804684 -8947.23067 + 9 2.00000 -328.804684 -8947.23067 + 10 2.00000 -328.804684 -8947.23067 + 11 2.00000 -328.804677 -8947.23050 + 12 2.00000 -328.804677 -8947.23049 + 13 2.00000 -328.804677 -8947.23049 + 14 2.00000 -328.804668 -8947.23024 + 15 2.00000 -328.804668 -8947.23024 + 16 2.00000 -328.804668 -8947.23024 + 17 2.00000 -328.804666 -8947.23019 + 18 2.00000 -328.804666 -8947.23019 + 19 2.00000 -328.804666 -8947.23019 + 20 2.00000 -328.804666 -8947.23019 + 21 2.00000 -328.804666 -8947.23019 + 22 2.00000 -328.804666 -8947.23019 + 23 2.00000 -328.804651 -8947.22978 + 24 2.00000 -328.804651 -8947.22978 + 25 2.00000 -328.804651 -8947.22978 + 26 2.00000 -328.804648 -8947.22971 + 27 2.00000 -328.804648 -8947.22971 + 28 2.00000 -328.804648 -8947.22971 + 29 2.00000 -328.804647 -8947.22967 + 30 2.00000 -328.804647 -8947.22967 + 31 2.00000 -328.804647 -8947.22967 + 32 2.00000 -328.804647 -8947.22967 + 33 2.00000 -328.804647 -8947.22967 + 34 2.00000 -328.804647 -8947.22967 + 35 2.00000 -328.804602 -8947.22845 + 36 2.00000 -328.804602 -8947.22845 + 37 2.00000 -328.804602 -8947.22845 + 38 2.00000 -328.804593 -8947.22822 + 39 2.00000 -328.804593 -8947.22821 + 40 2.00000 -328.804593 -8947.22821 + 41 2.00000 -328.804588 -8947.22808 + 42 2.00000 -328.804588 -8947.22808 + 43 2.00000 -328.804588 -8947.22808 + 44 2.00000 -328.804588 -8947.22808 + 45 2.00000 -328.804588 -8947.22808 + 46 2.00000 -328.804588 -8947.22808 + 47 2.00000 -328.804584 -8947.22795 + 48 2.00000 -328.804584 -8947.22795 + 49 2.00000 -328.804583 -8947.22794 + 50 2.00000 -328.804583 -8947.22792 + 51 2.00000 -328.804583 -8947.22792 + 52 2.00000 -328.804583 -8947.22792 + 53 2.00000 -328.804583 -8947.22792 + 54 2.00000 -328.804583 -8947.22792 + 55 2.00000 -328.804583 -8947.22792 + 56 2.00000 -328.804574 -8947.22769 + 57 2.00000 -328.804574 -8947.22769 + 58 2.00000 -328.804574 -8947.22769 + 59 2.00000 -328.804574 -8947.22769 + 60 2.00000 -328.804574 -8947.22769 + 61 2.00000 -328.804574 -8947.22769 + 62 2.00000 -328.804569 -8947.22755 + 63 2.00000 -328.804569 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10095 0.00000 0.936684 25.48846 + 10096 0.00000 0.936686 25.48851 + 10097 0.00000 0.938122 25.52760 + 10098 0.00000 0.938620 25.54114 + 10099 0.00000 0.938620 25.54115 + 10100 0.00000 0.938642 25.54176 + 10101 0.00000 0.938644 25.54180 + 10102 0.00000 0.938686 25.54294 + 10103 0.00000 0.939120 25.55475 + 10104 0.00000 0.939135 25.55517 + 10105 0.00000 0.939137 25.55523 + 10106 0.00000 0.939234 25.55785 + 10107 0.00000 0.939235 25.55790 + 10108 0.00000 0.939319 25.56017 + 10109 0.00000 0.939320 25.56019 + 10110 0.00000 0.939360 25.56128 + 10111 0.00000 0.939556 25.56661 + 10112 0.00000 0.939557 25.56666 + 10113 0.00000 0.939597 25.56773 + 10114 0.00000 0.939739 25.57161 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00815010 eV (relative to internal zero) + | Occupation number: 1.99960716 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98089581 eV (relative to internal zero) + | Occupation number: 0.75694635 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02725429 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02726017 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.98308426 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.32531359 eV + | Potential vacuum level, "lower" slab surface: -0.18793457 eV + | Work function ("upper" slab surface) : 4.65777067 eV + | Work function ("lower" slab surface) : 4.79514969 eV + | VBM (reference: upper vacuum level) : 4.68283651 eV + | CBM (reference: upper vacuum level) : 4.65558222 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 553.932 s 553.960 s + | Charge density & force component update : 450.320 s 450.344 s + | Density mixing : 0.067 s 0.019 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 26.169 s 26.170 s + | Hartree pot. SCF incomplete forces : 18.057 s 18.059 s + | Integration : 24.753 s 24.755 s + | Solution of K.-S. eqns. : 34.357 s 34.360 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 103.134 MB (on task 511) + | Maximum: 129.129 MB (on task 384) + | Average: 122.034 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.343 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.128 s + | Time get_set_sparse_local_matrix_scalapack: 1.308901 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.284 s + | Time get_set_sparse_local_matrix_scalapack: 1.302822 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7393945106486228 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488705.97029350 Ha -13298366.06510198 eV + | XC energy correction : -34227.77906102 Ha -931385.25661038 eV + | XC potential correction : 44477.64651230 Ha 1210298.34090126 eV + | Free-atom electrostatic energy: -362306.20252703 Ha -9858853.38369797 eV + | Hartree energy correction : 953.67701615 Ha 25950.87197527 eV + | vdW energy correction : -5.73939451 Ha -156.17687083 eV + | Entropy correction : -0.00016786 Ha -0.00456766 eV + | --------------------------- + | Total energy : -839814.36774761 Ha -22852511.66940461 eV + | Total energy, T -> 0 : -839814.36791547 Ha -22852511.67397228 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36808333 Ha -22852511.67853994 eV + + Derived energy quantities: + | Kinetic energy : 852309.80355053 Ha 23192529.77753286 eV + | Electrostatic energy : -1657890.65284261 Ha -45113500.01345628 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281162 Ha -2.25341888 eV + | Sum of eigenvalues per atom : -26229.51886608 eV + | Total energy (T->0) per atom : -45073.98752263 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98753164 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.335171E-05 0.127769E+00 0.197455E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166240E-07 -0.117683E-03 0.460006E-02 + Hartree pot. SCF incomplete : 0.163543E-07 -0.576547E-06 0.441083E-05 + Pulay + GGA : 0.353028E-05 -0.124683E+00 -0.198521E+01 + Van der Waals : 0.389649E-04 -0.496759E-04 0.584525E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.391432E-04 0.291788E-02 0.523979E-01 + atom # 2 + Hellmann-Feynman : 0.790333E-01 0.457393E-01 0.146394E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466211E-03 -0.309967E-03 0.515808E-03 + Hartree pot. SCF incomplete : 0.478669E-06 -0.282710E-06 -0.136928E-06 + Pulay + GGA : -0.755117E-01 -0.437052E-01 -0.146959E+02 + Van der Waals : -0.728211E-05 0.395799E-04 0.885809E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.304862E-02 0.176341E-02 0.325682E-01 + atom # 3 + Hellmann-Feynman : -0.154773E-04 0.161962E+00 -0.238452E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.530326E-08 0.419774E-04 -0.856153E-06 + Hartree pot. SCF incomplete : -0.285564E-08 0.912474E-06 0.120283E-06 + Pulay + GGA : 0.155637E-04 -0.161951E+00 -0.496357E-03 + Van der Waals : -0.249749E-06 -0.130719E-03 0.682554E-04 + ---------------------------------------------------------------- + Total forces( 3) : -0.171491E-06 -0.768368E-04 -0.667290E-03 + atom # 4 + Hellmann-Feynman : -0.109710E-04 -0.893698E-05 -0.173371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103662E-08 -0.196907E-06 -0.142177E-02 + Hartree pot. SCF incomplete : -0.108044E-07 0.455877E-06 -0.753727E-07 + Pulay + GGA : 0.932666E-05 -0.350254E-04 0.146564E+00 + Van der Waals : -0.108112E-06 -0.558354E-06 -0.346235E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.176224E-05 -0.442618E-04 -0.316915E-01 + atom # 5 + Hellmann-Feynman : 0.809364E-01 0.466432E-01 -0.740168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207981E-05 -0.126483E-05 -0.309425E-03 + Hartree pot. SCF incomplete : 0.150638E-06 0.326958E-07 -0.599242E-05 + Pulay + GGA : -0.779281E-01 -0.449405E-01 0.718968E+00 + Van der Waals : 0.146917E-04 0.827664E-05 -0.256237E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.302100E-02 0.170973E-02 -0.217714E-01 + atom # 6 + Hellmann-Feynman : -0.643003E-05 0.180444E-01 0.534402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873213E-08 0.158504E-04 0.113653E-03 + Hartree pot. SCF incomplete : 0.116346E-07 -0.368125E-07 0.247685E-05 + Pulay + GGA : 0.650735E-05 -0.178820E-01 -0.536886E+00 + Van der Waals : -0.169256E-06 -0.301156E-04 -0.390295E-03 + ---------------------------------------------------------------- + Total forces( 6) : -0.890374E-07 0.148101E-03 -0.275858E-02 + atom # 7 + Hellmann-Feynman : -0.138345E-04 -0.656182E-04 0.552533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108436E-07 0.407423E-06 0.257716E-03 + Hartree pot. SCF incomplete : 0.224213E-07 0.221922E-06 0.216323E-05 + Pulay + GGA : 0.131021E-04 0.628062E-04 -0.554411E+00 + Van der Waals : -0.138211E-06 0.221459E-05 -0.243545E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.859100E-06 0.319725E-07 -0.186144E-02 + atom # 8 + Hellmann-Feynman : 0.360405E-01 0.207306E-01 -0.535565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817774E-05 0.476620E-05 -0.147940E-03 + Hartree pot. SCF incomplete : 0.104209E-06 0.144073E-06 0.687046E-06 + Pulay + GGA : -0.359141E-01 -0.206589E-01 0.534090E+00 + Van der Waals : -0.399700E-04 -0.202012E-04 0.481620E-03 + ---------------------------------------------------------------- + Total forces( 8) : 0.947672E-04 0.563677E-04 -0.114007E-02 + atom # 9 + Hellmann-Feynman : -0.143873E-04 0.205823E+00 0.685123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530745E-08 -0.235893E-04 0.400469E-03 + Hartree pot. SCF incomplete : 0.398275E-07 -0.267802E-05 0.582678E-05 + Pulay + GGA : 0.126753E-04 -0.204615E+00 -0.697106E+00 + Van der Waals : -0.894364E-06 -0.235776E-03 0.178427E-03 + ---------------------------------------------------------------- + Total forces( 9) : -0.256119E-05 0.946792E-03 -0.113987E-01 + atom # 10 + Hellmann-Feynman : -0.155541E-05 -0.422360E-04 -0.425051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376648E-08 -0.192711E-06 -0.246285E-03 + Hartree pot. SCF incomplete : 0.105567E-07 -0.120650E-06 0.465831E-05 + Pulay + GGA : 0.102757E-05 0.538331E-04 0.420338E+00 + Van der Waals : -0.456383E-07 0.271258E-05 0.194767E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.559160E-06 0.139964E-04 -0.476045E-02 + atom # 11 + Hellmann-Feynman : 0.410432E-01 0.236260E-01 0.105439E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318216E-04 -0.194567E-04 -0.140030E-03 + Hartree pot. SCF incomplete : -0.378700E-06 0.468737E-06 0.391599E-05 + Pulay + GGA : -0.404460E-01 -0.232593E-01 -0.113572E+00 + Van der Waals : -0.100079E-03 -0.638185E-04 0.404022E-04 + ---------------------------------------------------------------- + Total forces( 11) : 0.464827E-03 0.283883E-03 -0.822912E-02 + atom # 12 + Hellmann-Feynman : 0.190247E-03 -0.507735E+01 -0.511831E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.304977E-05 0.144949E-01 0.165565E-01 + Hartree pot. SCF incomplete : 0.467811E-07 -0.200275E-05 0.518527E-05 + Pulay + GGA : -0.327665E-03 0.505894E+01 0.520822E+01 + Van der Waals : 0.128636E-03 -0.397712E-03 -0.853888E-01 + ---------------------------------------------------------------- + Total forces( 12) : -0.568589E-05 -0.432114E-02 0.210827E-01 + atom # 13 + Hellmann-Feynman : -0.646924E-04 -0.347355E-03 0.617528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115227E-06 0.461807E-05 0.144899E-02 + Hartree pot. SCF incomplete : 0.290122E-07 -0.567503E-07 0.333736E-07 + Pulay + GGA : 0.627667E-04 0.279391E-03 -0.626384E+00 + Van der Waals : -0.574873E-06 0.600529E-04 0.216354E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.258680E-05 -0.334926E-05 -0.524405E-02 + atom # 14 + Hellmann-Feynman : -0.576359E-01 -0.338687E-01 -0.245642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139817E-04 0.472766E-05 -0.141719E-01 + Hartree pot. SCF incomplete : -0.126875E-05 -0.227092E-05 -0.218695E-05 + Pulay + GGA : 0.563110E-01 0.330837E-01 0.252108E+01 + Van der Waals : -0.389106E-02 -0.217506E-02 -0.412156E-01 + ---------------------------------------------------------------- + Total forces( 14) : -0.523121E-02 -0.295763E-02 0.926644E-02 + atom # 15 + Hellmann-Feynman : -0.100759E+00 0.104526E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194584E-03 -0.247509E-03 0.489536E-02 + Hartree pot. SCF incomplete : -0.114736E-05 0.875568E-06 0.383362E-05 + Pulay + GGA : 0.968405E-01 -0.997161E-01 -0.199512E+01 + Van der Waals : 0.377819E-04 -0.362611E-04 0.585227E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.368748E-02 0.452723E-02 0.542196E-01 + atom # 16 + Hellmann-Feynman : -0.276034E-05 0.119300E+00 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369433E-07 -0.711915E-03 -0.931060E-03 + Hartree pot. SCF incomplete : -0.326312E-08 -0.148138E-07 -0.231601E-05 + Pulay + GGA : 0.227455E-05 -0.113338E+00 -0.144947E+02 + Van der Waals : -0.396993E-04 0.895192E-04 0.885361E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.401515E-04 0.533970E-02 0.276500E-01 + atom # 17 + Hellmann-Feynman : -0.762856E-01 -0.322696E-01 -0.538237E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101500E-04 0.191267E-04 0.431785E-04 + Hartree pot. SCF incomplete : -0.325128E-06 -0.283058E-06 0.103280E-05 + Pulay + GGA : 0.762939E-01 0.324581E-01 0.528384E-01 + Van der Waals : 0.362137E-04 0.187508E-04 -0.212694E-06 + ---------------------------------------------------------------- + Total forces( 17) : 0.544057E-04 0.226078E-03 -0.941315E-03 + atom # 18 + Hellmann-Feynman : -0.518943E-01 0.535933E-01 -0.183255E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673122E-05 0.193443E-04 -0.143780E-02 + Hartree pot. SCF incomplete : -0.583409E-06 0.693936E-07 -0.300122E-06 + Pulay + GGA : 0.500586E-01 -0.506145E-01 0.152498E+00 + Van der Waals : -0.113639E-05 0.431373E-05 -0.346616E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.184419E-02 0.300247E-02 -0.356615E-01 + atom # 19 + Hellmann-Feynman : -0.760573E-05 0.168588E-02 -0.679721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314247E-08 0.201698E-04 -0.298356E-03 + Hartree pot. SCF incomplete : -0.610791E-08 -0.547679E-06 -0.567987E-05 + Pulay + GGA : 0.717032E-05 -0.695798E-03 0.660712E+00 + Van der Waals : -0.842494E-07 0.312966E-04 -0.262815E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.522621E-06 0.104100E-02 -0.195754E-01 + atom # 20 + Hellmann-Feynman : -0.570961E-01 -0.730265E-01 0.497421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758629E-05 -0.145505E-05 0.115697E-03 + Hartree pot. SCF incomplete : -0.201034E-06 0.390027E-06 0.250215E-05 + Pulay + GGA : 0.569565E-01 0.734175E-01 -0.499597E+00 + Van der Waals : 0.620884E-04 0.567387E-04 -0.425592E-03 + ---------------------------------------------------------------- + Total forces( 20) : -0.701273E-04 0.446631E-03 -0.248299E-02 + atom # 21 + Hellmann-Feynman : -0.250403E-01 0.167989E-01 0.481838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107197E-05 -0.134558E-05 0.211570E-03 + Hartree pot. SCF incomplete : -0.339339E-06 0.509778E-06 0.136674E-05 + Pulay + GGA : 0.247306E-01 -0.166680E-01 -0.483309E+00 + Van der Waals : 0.177205E-04 -0.376507E-04 -0.193823E-03 + ---------------------------------------------------------------- + Total forces( 21) : -0.291234E-03 0.924001E-04 -0.145200E-02 + atom # 22 + Hellmann-Feynman : -0.689843E-06 -0.486079E-01 -0.512392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288778E-08 -0.110048E-04 -0.136991E-03 + Hartree pot. SCF incomplete : -0.336214E-08 0.744053E-06 0.203559E-06 + Pulay + GGA : -0.829266E-07 0.488316E-01 0.510605E+00 + Van der Waals : 0.965240E-07 -0.618799E-05 0.441762E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.676720E-06 0.207240E-03 -0.148242E-02 + atom # 23 + Hellmann-Feynman : 0.791490E-01 0.205524E-01 0.803322E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.342240E-04 -0.442484E-04 0.420786E-03 + Hartree pot. SCF incomplete : 0.227176E-05 -0.601255E-05 0.304822E-05 + Pulay + GGA : -0.792306E-01 -0.199229E-01 -0.811847E+00 + Van der Waals : 0.154467E-03 -0.231524E-03 0.518929E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.109404E-03 0.347737E-03 -0.758219E-02 + atom # 24 + Hellmann-Feynman : 0.481562E-01 -0.422683E-01 -0.502116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334967E-04 -0.321625E-05 -0.242589E-03 + Hartree pot. SCF incomplete : -0.197347E-06 0.159070E-05 0.603013E-05 + Pulay + GGA : -0.486491E-01 0.428520E-01 0.498282E+00 + Van der Waals : -0.117776E-04 0.610216E-05 0.275106E-03 + ---------------------------------------------------------------- + Total forces( 24) : -0.471417E-03 0.588174E-03 -0.379560E-02 + atom # 25 + Hellmann-Feynman : 0.735723E-05 -0.755315E-01 0.555538E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165180E-07 -0.227324E-04 -0.156672E-03 + Hartree pot. SCF incomplete : -0.229877E-07 -0.305348E-06 0.700633E-06 + Pulay + GGA : -0.857906E-05 0.771982E-01 -0.627150E-01 + Van der Waals : -0.218555E-06 0.599853E-04 0.216188E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.144685E-05 0.170360E-02 -0.710095E-02 + atom # 26 + Hellmann-Feynman : 0.122714E+00 -0.338210E+00 -0.145883E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163971E-02 -0.916465E-03 0.409706E-02 + Hartree pot. SCF incomplete : -0.196351E-06 0.757398E-06 -0.155433E-05 + Pulay + GGA : -0.123350E+00 0.337628E+00 0.146636E+02 + Van der Waals : 0.283840E-02 -0.649323E-02 -0.829720E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.384250E-02 -0.799083E-02 -0.357866E-02 + atom # 27 + Hellmann-Feynman : -0.854377E-01 0.285137E+00 0.281568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165971E-03 0.102421E-03 0.211387E-02 + Hartree pot. SCF incomplete : 0.222245E-05 -0.675006E-05 0.583969E-07 + Pulay + GGA : 0.866770E-01 -0.288097E+00 -0.289775E+00 + Van der Waals : 0.474481E-03 -0.732741E-03 0.298286E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.188200E-02 -0.359719E-02 -0.311040E-02 + atom # 28 + Hellmann-Feynman : 0.518521E-04 -0.935847E+00 -0.122982E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145091E-05 0.953991E-03 -0.428212E-02 + Hartree pot. SCF incomplete : 0.510838E-07 -0.125880E-05 -0.456282E-06 + Pulay + GGA : -0.199880E-04 0.922935E+00 0.129865E+01 + Van der Waals : -0.264775E-04 -0.231649E-02 -0.530351E-01 + ---------------------------------------------------------------- + Total forces( 28) : 0.688867E-05 -0.142763E-01 0.115075E-01 + atom # 29 + Hellmann-Feynman : 0.143223E-01 0.247636E-01 0.192788E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218664E-03 -0.500316E-04 0.532938E-02 + Hartree pot. SCF incomplete : 0.778304E-08 0.107576E-06 0.297571E-05 + Pulay + GGA : -0.141440E-01 -0.240841E-01 -0.193600E+01 + Van der Waals : 0.348266E-04 -0.357479E-04 0.586003E-01 + ---------------------------------------------------------------- + Total forces( 29) : 0.431828E-03 0.593840E-03 0.558164E-01 + atom # 30 + Hellmann-Feynman : -0.358066E-01 0.146273E+00 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.501468E-04 -0.740160E-03 -0.195410E-02 + Hartree pot. SCF incomplete : -0.516744E-06 -0.430997E-06 0.927551E-07 + Pulay + GGA : 0.337737E-01 -0.140980E+00 -0.144555E+02 + Van der Waals : -0.465766E-04 0.907652E-04 0.884739E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.202984E-02 0.464328E-02 0.216843E-01 + atom # 31 + Hellmann-Feynman : 0.732275E-01 -0.263649E-01 -0.947498E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.694794E-05 0.435899E-05 0.609470E-04 + Hartree pot. SCF incomplete : 0.546778E-07 0.439803E-06 -0.309043E-06 + Pulay + GGA : -0.734144E-01 0.264441E-01 0.936900E-01 + Van der Waals : -0.701777E-04 0.197511E-04 -0.333527E-04 + ---------------------------------------------------------------- + Total forces( 31) : -0.250050E-03 0.103753E-03 -0.103247E-02 + atom # 32 + Hellmann-Feynman : -0.295479E-01 0.396554E-01 -0.210870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242194E-04 0.117299E-04 -0.142129E-02 + Hartree pot. SCF incomplete : -0.214429E-06 0.979999E-07 -0.279814E-05 + Pulay + GGA : 0.279933E-01 -0.388713E-01 0.181046E+00 + Van der Waals : -0.119576E-05 0.788609E-05 -0.347608E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.158025E-02 0.803728E-03 -0.347251E-01 + atom # 33 + Hellmann-Feynman : -0.947840E-02 0.742358E-01 -0.708663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220068E-05 -0.400480E-05 -0.286935E-03 + Hartree pot. SCF incomplete : -0.484122E-06 0.978595E-07 -0.551043E-05 + Pulay + GGA : 0.105986E-01 -0.727893E-01 0.690757E+00 + Van der Waals : -0.918198E-05 -0.983656E-05 -0.238708E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.111276E-02 0.143269E-02 -0.184371E-01 + atom # 34 + Hellmann-Feynman : 0.432289E-01 0.181878E-01 0.537772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323629E-06 0.193268E-04 0.842454E-04 + Hartree pot. SCF incomplete : -0.504126E-07 -0.608114E-06 0.254224E-05 + Pulay + GGA : -0.437744E-01 -0.180250E-01 -0.538848E+00 + Van der Waals : 0.531275E-04 -0.867991E-05 -0.422435E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.492769E-03 0.172809E-03 -0.141154E-02 + atom # 35 + Hellmann-Feynman : 0.127226E-01 -0.114771E-01 0.442997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511342E-05 -0.179438E-04 0.181233E-03 + Hartree pot. SCF incomplete : 0.139757E-06 0.736681E-06 0.129694E-05 + Pulay + GGA : -0.125607E-01 0.117678E-01 -0.444114E+00 + Van der Waals : 0.695760E-04 0.448485E-04 -0.142716E-03 + ---------------------------------------------------------------- + Total forces( 35) : 0.226505E-03 0.318280E-03 -0.107788E-02 + atom # 36 + Hellmann-Feynman : -0.470364E-01 0.508633E-01 -0.462973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112534E-05 -0.148934E-05 -0.122703E-03 + Hartree pot. SCF incomplete : -0.545078E-06 0.462677E-06 -0.403674E-07 + Pulay + GGA : 0.469312E-01 -0.507131E-01 0.462293E+00 + Van der Waals : 0.472717E-04 -0.300850E-04 0.412931E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.596041E-04 0.119095E-03 -0.389631E-03 + atom # 37 + Hellmann-Feynman : 0.700623E-01 -0.111795E+00 0.610644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232001E-04 -0.291113E-05 0.253958E-03 + Hartree pot. SCF incomplete : -0.466265E-05 0.147180E-05 0.130496E-04 + Pulay + GGA : -0.709369E-01 0.112227E+00 -0.616974E+00 + Van der Waals : 0.736367E-04 0.158443E-03 0.367480E-03 + ---------------------------------------------------------------- + Total forces( 37) : -0.782394E-03 0.588934E-03 -0.569508E-02 + atom # 38 + Hellmann-Feynman : -0.128065E-01 0.623452E-01 -0.476319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516417E-05 -0.100063E-04 -0.224815E-03 + Hartree pot. SCF incomplete : 0.140024E-05 0.635850E-07 0.374308E-05 + Pulay + GGA : 0.128364E-01 -0.618034E-01 0.474177E+00 + Van der Waals : 0.202983E-03 -0.617940E-04 0.251315E-03 + ---------------------------------------------------------------- + Total forces( 38) : 0.239458E-03 0.470025E-03 -0.211189E-02 + atom # 39 + Hellmann-Feynman : -0.114211E+00 0.633206E-01 0.114673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104011E-04 0.584425E-06 -0.122071E-03 + Hartree pot. SCF incomplete : 0.205097E-05 -0.285559E-05 -0.592701E-05 + Pulay + GGA : 0.114113E+00 -0.623013E-01 -0.119077E+00 + Van der Waals : 0.224029E-03 -0.886963E-04 0.290967E-03 + ---------------------------------------------------------------- + Total forces( 39) : 0.117487E-03 0.928353E-03 -0.424112E-02 + atom # 40 + Hellmann-Feynman : 0.176163E-01 -0.108201E+00 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331402E-04 -0.212089E-03 0.610797E-02 + Hartree pot. SCF incomplete : 0.354587E-06 0.361564E-06 0.365381E-05 + Pulay + GGA : -0.160216E-01 0.107044E+00 0.143015E+02 + Van der Waals : -0.510190E-04 0.510550E-03 -0.884969E-01 + ---------------------------------------------------------------- + Total forces( 40) : 0.151097E-02 -0.858062E-03 -0.614602E-02 + atom # 41 + Hellmann-Feynman : 0.665701E-01 -0.168529E+00 0.260443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192095E-04 0.274636E-04 0.179196E-02 + Hartree pot. SCF incomplete : -0.499187E-05 0.493431E-05 0.313184E-06 + Pulay + GGA : -0.660683E-01 0.168163E+00 -0.271917E+00 + Van der Waals : 0.275163E-03 0.171597E-03 0.246055E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.752681E-03 -0.162532E-03 -0.722044E-02 + atom # 42 + Hellmann-Feynman : 0.262706E-01 -0.102940E+00 -0.211994E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890041E-03 0.671281E-03 -0.693776E-02 + Hartree pot. SCF incomplete : -0.136579E-05 -0.211067E-06 0.114812E-05 + Pulay + GGA : -0.260132E-01 0.983456E-01 0.218152E+01 + Van der Waals : 0.181726E-03 0.684059E-06 -0.580969E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.132775E-02 -0.392259E-02 -0.344988E-02 + atom # 43 + Hellmann-Feynman : 0.284386E-01 0.237600E-03 0.192795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823555E-04 0.186068E-03 0.532932E-02 + Hartree pot. SCF incomplete : 0.143739E-06 0.425660E-06 0.297722E-05 + Pulay + GGA : -0.277577E-01 -0.428146E-03 -0.193606E+01 + Van der Waals : 0.255984E-04 -0.189278E-04 0.586014E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.789052E-03 -0.229802E-04 0.558236E-01 + atom # 44 + Hellmann-Feynman : 0.565533E-01 0.327663E-01 0.142855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205309E-03 -0.159391E-03 -0.295240E-02 + Hartree pot. SCF incomplete : -0.876839E-06 0.171244E-07 -0.604873E-06 + Pulay + GGA : -0.546894E-01 -0.316906E-01 -0.143530E+02 + Van der Waals : -0.189239E-04 0.337385E-04 0.884363E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.163882E-02 0.949979E-03 0.179365E-01 + atom # 45 + Hellmann-Feynman : 0.137854E-01 0.766327E-01 -0.947018E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.701390E-05 0.484558E-05 0.610834E-04 + Hartree pot. SCF incomplete : 0.400123E-06 0.122186E-06 -0.957597E-06 + Pulay + GGA : -0.138117E-01 -0.768370E-01 0.936428E-01 + Van der Waals : -0.174047E-04 -0.705167E-04 -0.329452E-04 + ---------------------------------------------------------------- + Total forces( 45) : -0.362605E-04 -0.269793E-03 -0.103180E-02 + atom # 46 + Hellmann-Feynman : -0.305831E-01 -0.176567E-01 -0.191562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.368139E-07 -0.188663E-06 -0.140484E-02 + Hartree pot. SCF incomplete : -0.617103E-06 -0.239111E-06 -0.295210E-05 + Pulay + GGA : 0.283977E-01 0.163517E-01 0.164663E+00 + Van der Waals : 0.214978E-05 0.184510E-05 -0.348982E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.218391E-02 -0.130359E-02 -0.317965E-01 + atom # 47 + Hellmann-Feynman : 0.254777E-01 0.146471E-01 -0.799452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351818E-05 -0.215307E-05 -0.267520E-03 + Hartree pot. SCF incomplete : -0.505627E-06 0.692969E-08 -0.587623E-05 + Pulay + GGA : -0.240624E-01 -0.138634E-01 0.780144E+00 + Van der Waals : -0.223178E-04 -0.138514E-04 -0.211097E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.138905E-02 0.767792E-03 -0.197924E-01 + atom # 48 + Hellmann-Feynman : 0.373121E-01 0.283643E-01 0.537760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162121E-04 -0.905176E-05 0.846352E-04 + Hartree pot. SCF incomplete : -0.207179E-06 0.741228E-07 0.218610E-05 + Pulay + GGA : -0.374481E-01 -0.289141E-01 -0.538830E+00 + Van der Waals : 0.230422E-04 0.488693E-04 -0.429175E-03 + ---------------------------------------------------------------- + Total forces( 48) : -0.970069E-04 -0.509944E-03 -0.141274E-02 + atom # 49 + Hellmann-Feynman : -0.299835E-01 -0.173077E-01 0.446168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134175E-04 -0.699017E-05 0.209951E-03 + Hartree pot. SCF incomplete : -0.200025E-06 -0.279515E-06 0.147992E-05 + Pulay + GGA : 0.301952E-01 0.174302E-01 -0.447268E+00 + Van der Waals : 0.120565E-03 0.685665E-04 -0.215992E-03 + ---------------------------------------------------------------- + Total forces( 49) : 0.318673E-03 0.183821E-03 -0.110402E-02 + atom # 50 + Hellmann-Feynman : 0.113411E+00 0.654793E-01 -0.469895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598905E-05 -0.316131E-05 -0.111726E-03 + Hartree pot. SCF incomplete : 0.409038E-06 -0.201558E-06 0.319650E-07 + Pulay + GGA : -0.113571E+00 -0.655701E-01 0.468969E+00 + Van der Waals : -0.526207E-04 -0.311008E-04 0.510070E-03 + ---------------------------------------------------------------- + Total forces( 50) : -0.218230E-03 -0.125234E-03 -0.527748E-03 + atom # 51 + Hellmann-Feynman : -0.618625E-01 0.116580E+00 0.610698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.973626E-05 0.229610E-04 0.254728E-03 + Hartree pot. SCF incomplete : -0.855816E-07 -0.329714E-05 0.139707E-04 + Pulay + GGA : 0.617417E-01 -0.117501E+00 -0.617030E+00 + Van der Waals : 0.207094E-03 -0.327601E-04 0.367171E-03 + ---------------------------------------------------------------- + Total forces( 51) : 0.959567E-04 -0.934059E-03 -0.569529E-02 + atom # 52 + Hellmann-Feynman : 0.398348E-01 0.230419E-01 -0.452706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120373E-04 0.655283E-05 -0.305918E-03 + Hartree pot. SCF incomplete : 0.327210E-07 -0.144842E-06 0.175308E-05 + Pulay + GGA : -0.399028E-01 -0.230591E-01 0.452328E+00 + Van der Waals : 0.131698E-03 0.631895E-04 0.221179E-03 + ---------------------------------------------------------------- + Total forces( 52) : 0.757556E-04 0.524296E-04 -0.460838E-03 + atom # 53 + Hellmann-Feynman : 0.353902E-01 0.204935E-01 0.133364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125493E-04 0.673239E-05 -0.177923E-03 + Hartree pot. SCF incomplete : 0.189268E-05 0.606592E-06 -0.438801E-05 + Pulay + GGA : -0.359829E-01 -0.208038E-01 -0.136529E+00 + Van der Waals : 0.675840E-04 0.232109E-04 -0.354925E-05 + ---------------------------------------------------------------- + Total forces( 53) : -0.510723E-03 -0.279794E-03 -0.335081E-02 + atom # 54 + Hellmann-Feynman : -0.847552E-01 0.693316E-01 -0.142250E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231387E-03 0.135125E-03 0.608569E-02 + Hartree pot. SCF incomplete : 0.385999E-06 -0.627836E-06 0.313374E-05 + Pulay + GGA : 0.845290E-01 -0.673552E-01 0.143012E+02 + Van der Waals : 0.451447E-03 -0.335257E-03 -0.885093E-01 + ---------------------------------------------------------------- + Total forces( 54) : -0.580030E-05 0.177558E-02 -0.614954E-02 + atom # 55 + Hellmann-Feynman : 0.168601E-01 0.963292E-02 0.186616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453358E-04 -0.277692E-04 0.201892E-02 + Hartree pot. SCF incomplete : -0.141481E-06 -0.131275E-06 0.966639E-07 + Pulay + GGA : -0.177597E-01 -0.100897E-01 -0.196542E+00 + Van der Waals : 0.131281E-03 0.557785E-04 0.299771E-02 + ---------------------------------------------------------------- + Total forces( 55) : -0.813864E-03 -0.428916E-03 -0.490868E-02 + atom # 56 + Hellmann-Feynman : -0.404889E-01 -0.236303E-01 -0.176523E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516241E-03 0.306510E-03 -0.657904E-02 + Hartree pot. SCF incomplete : -0.639193E-05 -0.303369E-05 -0.651678E-05 + Pulay + GGA : 0.393127E-01 0.229131E-01 0.182625E+01 + Van der Waals : 0.224655E-03 0.180229E-03 -0.582530E-01 + ---------------------------------------------------------------- + Total forces( 56) : -0.441683E-03 -0.233551E-03 -0.382493E-02 + atom # 57 + Hellmann-Feynman : 0.399728E-01 -0.139318E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100735E-03 0.263783E-03 0.489542E-02 + Hartree pot. SCF incomplete : 0.432985E-06 -0.120497E-05 0.261173E-05 + Pulay + GGA : -0.377659E-01 0.133514E+00 -0.199511E+01 + Van der Waals : 0.275557E-04 -0.178806E-04 0.585248E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.213407E-02 -0.555973E-02 0.542206E-01 + atom # 58 + Hellmann-Feynman : 0.108716E+00 -0.103928E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.580668E-03 0.352111E-03 -0.195438E-02 + Hartree pot. SCF incomplete : 0.581060E-07 0.388948E-06 -0.335484E-07 + Pulay + GGA : -0.105152E+00 0.995200E-01 -0.144554E+02 + Van der Waals : 0.183544E-04 -0.179682E-04 0.884745E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.300172E-02 -0.407305E-02 0.216824E-01 + atom # 59 + Hellmann-Feynman : -0.661426E-01 -0.499246E-01 -0.537654E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212173E-04 0.242529E-06 0.431854E-04 + Hartree pot. SCF incomplete : 0.111254E-06 -0.328775E-06 -0.457192E-06 + Pulay + GGA : 0.663093E-01 0.498347E-01 0.527830E-01 + Van der Waals : 0.348114E-04 0.234259E-04 -0.129597E-05 + ---------------------------------------------------------------- + Total forces( 59) : 0.222805E-03 -0.665664E-04 -0.940920E-03 + atom # 60 + Hellmann-Feynman : 0.194517E-01 -0.453996E-01 -0.210953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172591E-05 -0.271101E-04 -0.142118E-02 + Hartree pot. SCF incomplete : 0.301639E-06 -0.524412E-06 -0.213711E-05 + Pulay + GGA : -0.195187E-01 0.435996E-01 0.181126E+00 + Van der Waals : 0.597599E-05 -0.409043E-05 -0.347729E-02 + ---------------------------------------------------------------- + Total forces( 60) : -0.624054E-04 -0.183173E-02 -0.347283E-01 + atom # 61 + Hellmann-Feynman : 0.595577E-01 -0.453139E-01 -0.708703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220544E-05 0.391062E-05 -0.286804E-03 + Hartree pot. SCF incomplete : 0.271210E-07 -0.756897E-07 -0.532938E-05 + Pulay + GGA : -0.577184E-01 0.455131E-01 0.690793E+00 + Van der Waals : -0.133593E-04 -0.218062E-05 -0.238944E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.182370E-02 0.200864E-03 -0.184409E-01 + atom # 62 + Hellmann-Feynman : -0.918364E-01 -0.129276E-01 0.497414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265254E-05 0.803912E-05 0.116486E-03 + Hartree pot. SCF incomplete : 0.194178E-06 -0.404830E-06 0.230050E-05 + Pulay + GGA : 0.921011E-01 0.126122E-01 -0.499589E+00 + Van der Waals : 0.827771E-04 0.287789E-04 -0.427504E-03 + ---------------------------------------------------------------- + Total forces( 62) : 0.350343E-03 -0.279019E-03 -0.248281E-02 + atom # 63 + Hellmann-Feynman : -0.363196E-02 0.167659E-01 0.442977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182404E-04 0.540302E-05 0.181355E-03 + Hartree pot. SCF incomplete : 0.983250E-07 -0.282571E-06 0.149064E-05 + Pulay + GGA : 0.396458E-02 -0.167728E-01 -0.444094E+00 + Van der Waals : 0.746987E-04 0.380079E-04 -0.143523E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.389181E-03 0.362298E-04 -0.107840E-02 + atom # 64 + Hellmann-Feynman : 0.205511E-01 -0.661270E-01 -0.462981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152679E-05 -0.253825E-06 -0.122382E-03 + Hartree pot. SCF incomplete : 0.154261E-07 -0.443192E-06 -0.448445E-06 + Pulay + GGA : -0.204777E-01 0.659627E-01 0.462299E+00 + Van der Waals : 0.193090E-05 0.559294E-04 0.414322E-03 + ---------------------------------------------------------------- + Total forces( 64) : 0.739080E-04 -0.109126E-03 -0.389745E-03 + atom # 65 + Hellmann-Feynman : 0.573760E-01 0.582280E-01 0.803228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244850E-04 0.592249E-04 0.422261E-03 + Hartree pot. SCF incomplete : -0.960997E-06 0.599020E-05 0.502666E-05 + Pulay + GGA : -0.569402E-01 -0.586171E-01 -0.811744E+00 + Van der Waals : -0.726032E-04 0.295344E-03 0.509037E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.337688E-03 -0.285471E-04 -0.757999E-02 + atom # 66 + Hellmann-Feynman : 0.475154E-01 -0.422026E-01 -0.476343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.544776E-05 0.104624E-04 -0.223628E-03 + Hartree pot. SCF incomplete : -0.706175E-06 0.405531E-06 0.400184E-05 + Pulay + GGA : -0.470351E-01 0.419644E-01 0.474211E+00 + Van der Waals : 0.517477E-04 0.207774E-03 0.234966E-03 + ---------------------------------------------------------------- + Total forces( 66) : 0.525943E-03 -0.195641E-04 -0.211590E-02 + atom # 67 + Hellmann-Feynman : -0.223172E-02 -0.130551E+00 0.114616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552818E-05 -0.714011E-05 -0.121571E-03 + Hartree pot. SCF incomplete : -0.621574E-06 0.289404E-05 -0.438001E-05 + Pulay + GGA : 0.303080E-02 0.129958E+00 -0.119018E+00 + Van der Waals : 0.617676E-04 0.255729E-03 0.286409E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.854696E-03 -0.341646E-03 -0.424131E-02 + atom # 68 + Hellmann-Feynman : -0.231728E+00 0.274881E+00 -0.145875E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404635E-04 0.193678E-02 0.405350E-02 + Hartree pot. SCF incomplete : -0.244931E-06 -0.815221E-06 -0.289754E-05 + Pulay + GGA : 0.230906E+00 -0.275035E+00 0.146628E+02 + Van der Waals : -0.419260E-02 0.557103E-02 -0.830300E-01 + ---------------------------------------------------------------- + Total forces( 68) : -0.497485E-02 0.735354E-02 -0.366488E-02 + atom # 69 + Hellmann-Feynman : -0.112782E+00 0.141965E+00 0.260385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189144E-04 -0.304706E-04 0.179275E-02 + Hartree pot. SCF incomplete : 0.510674E-05 -0.500318E-05 0.180657E-05 + Pulay + GGA : 0.112613E+00 -0.141284E+00 -0.271840E+00 + Van der Waals : 0.334759E-03 0.136685E-03 0.246465E-02 + ---------------------------------------------------------------- + Total forces( 69) : 0.189657E-03 0.782807E-03 -0.719535E-02 + atom # 70 + Hellmann-Feynman : -0.757696E-01 0.738359E-01 -0.211990E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100448E-02 0.467456E-03 -0.694987E-02 + Hartree pot. SCF incomplete : -0.127956E-06 -0.215145E-06 0.351623E-06 + Pulay + GGA : 0.718960E-01 -0.714210E-01 0.218146E+01 + Van der Waals : 0.100224E-03 0.238484E-03 -0.580762E-01 + ---------------------------------------------------------------- + Total forces( 70) : -0.276894E-02 0.312062E-02 -0.346786E-02 + atom # 71 + Hellmann-Feynman : 0.110539E+00 -0.636386E-01 0.197452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856685E-04 0.304619E-04 0.460029E-02 + Hartree pot. SCF incomplete : -0.401832E-06 -0.367617E-07 0.366542E-05 + Pulay + GGA : -0.107863E+00 0.620906E-01 -0.198519E+01 + Van der Waals : 0.165062E-04 -0.106845E-04 0.584530E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.260670E-02 -0.152822E-02 0.523947E-01 + atom # 72 + Hellmann-Feynman : 0.103233E+00 -0.595268E-01 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581603E-03 0.294874E-03 -0.930928E-03 + Hartree pot. SCF incomplete : 0.767620E-06 -0.575216E-07 -0.269302E-05 + Pulay + GGA : -0.980737E-01 0.565418E-01 -0.144947E+02 + Van der Waals : 0.210647E-04 -0.122413E-04 0.885364E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.459906E-02 -0.270249E-02 0.276486E-01 + atom # 73 + Hellmann-Feynman : 0.140278E+00 -0.810291E-01 -0.235548E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357844E-04 -0.200436E-04 -0.896621E-06 + Hartree pot. SCF incomplete : 0.887301E-06 -0.191161E-06 -0.489541E-06 + Pulay + GGA : -0.140267E+00 0.810209E-01 -0.497045E-03 + Van der Waals : -0.112746E-03 0.663316E-04 0.674654E-04 + ---------------------------------------------------------------- + Total forces( 73) : -0.655850E-04 0.378992E-04 -0.666514E-03 + atom # 74 + Hellmann-Feynman : 0.204849E-01 -0.717447E-01 -0.183170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135692E-04 -0.157517E-04 -0.143765E-02 + Hartree pot. SCF incomplete : 0.531849E-07 -0.387999E-06 -0.335647E-06 + Pulay + GGA : -0.187858E-01 0.686011E-01 0.152416E+00 + Van der Waals : 0.368901E-05 -0.353276E-05 -0.346671E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.171638E-02 -0.316327E-02 -0.356592E-01 + atom # 75 + Hellmann-Feynman : 0.141196E-02 -0.869783E-03 -0.679749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173618E-04 -0.100905E-04 -0.298162E-03 + Hartree pot. SCF incomplete : 0.391239E-06 0.130797E-06 -0.509288E-05 + Pulay + GGA : -0.528112E-03 0.325977E-03 0.660740E+00 + Van der Waals : 0.268323E-04 -0.158108E-04 -0.263227E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.928430E-03 -0.569577E-03 -0.195761E-01 + atom # 76 + Hellmann-Feynman : 0.156602E-01 -0.906135E-02 0.534470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133499E-04 -0.726055E-05 0.113977E-03 + Hartree pot. SCF incomplete : 0.344909E-07 0.337458E-06 0.209823E-05 + Pulay + GGA : -0.155203E-01 0.898369E-02 -0.536959E+00 + Van der Waals : -0.271387E-04 0.171359E-04 -0.387635E-03 + ---------------------------------------------------------------- + Total forces( 76) : 0.126148E-03 -0.674439E-04 -0.276076E-02 + atom # 77 + Hellmann-Feynman : 0.208895E-02 -0.300741E-01 0.481813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.871129E-06 0.254371E-05 0.211917E-03 + Hartree pot. SCF incomplete : 0.300538E-06 -0.948223E-06 0.191533E-05 + Pulay + GGA : -0.212994E-02 0.297396E-01 -0.483282E+00 + Van der Waals : -0.228202E-04 0.343506E-04 -0.196454E-03 + ---------------------------------------------------------------- + Total forces( 77) : -0.643806E-04 -0.298510E-03 -0.145194E-02 + atom # 78 + Hellmann-Feynman : -0.421765E-01 0.243651E-01 -0.512420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927140E-05 0.544819E-05 -0.136653E-03 + Hartree pot. SCF incomplete : 0.336565E-06 -0.393230E-06 0.116085E-06 + Pulay + GGA : 0.423691E-01 -0.244770E-01 0.510632E+00 + Van der Waals : -0.443956E-05 0.363703E-05 0.441088E-03 + ---------------------------------------------------------------- + Total forces( 78) : 0.179190E-03 -0.103197E-03 -0.148363E-02 + atom # 79 + Hellmann-Feynman : 0.178453E+00 -0.103121E+00 0.685039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209308E-04 0.167885E-04 0.402879E-03 + Hartree pot. SCF incomplete : -0.333857E-06 0.271794E-05 0.689443E-05 + Pulay + GGA : -0.177431E+00 0.102501E+00 -0.697009E+00 + Van der Waals : -0.172219E-03 0.154029E-03 0.170471E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.828142E-03 -0.447389E-03 -0.113902E-01 + atom # 80 + Hellmann-Feynman : -0.125267E-01 0.629240E-01 -0.502156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144189E-04 0.317902E-04 -0.240817E-03 + Hartree pot. SCF incomplete : -0.406263E-06 -0.127727E-05 0.607607E-05 + Pulay + GGA : 0.127790E-01 -0.636436E-01 0.498320E+00 + Van der Waals : 0.188134E-05 -0.486004E-07 0.266855E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.268201E-03 -0.689121E-03 -0.380416E-02 + atom # 81 + Hellmann-Feynman : -0.654105E-01 0.377851E-01 0.554484E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196680E-04 0.122378E-04 -0.154545E-03 + Hartree pot. SCF incomplete : -0.969354E-06 0.644230E-06 0.183453E-05 + Pulay + GGA : 0.668396E-01 -0.386158E-01 -0.626032E-01 + Van der Waals : 0.642019E-04 -0.305862E-05 0.227955E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.147268E-02 -0.820865E-03 -0.707951E-02 + atom # 82 + Hellmann-Feynman : -0.439739E+01 0.253840E+01 -0.511955E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125461E-01 -0.721532E-02 0.165901E-01 + Hartree pot. SCF incomplete : -0.257526E-05 0.103647E-05 0.426023E-05 + Pulay + GGA : 0.438152E+01 -0.252925E+01 0.520945E+01 + Van der Waals : -0.381012E-03 0.227673E-03 -0.854328E-01 + ---------------------------------------------------------------- + Total forces( 82) : -0.370500E-02 0.216916E-02 0.210599E-01 + atom # 83 + Hellmann-Feynman : 0.204703E+00 -0.216573E+00 0.281092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171573E-03 0.104156E-03 0.211043E-02 + Hartree pot. SCF incomplete : -0.155982E-05 0.737142E-05 0.215984E-05 + Pulay + GGA : -0.206765E+00 0.219105E+00 -0.289233E+00 + Van der Waals : -0.319224E-03 0.824235E-03 0.294105E-02 + ---------------------------------------------------------------- + Total forces( 83) : -0.221117E-02 0.346727E-02 -0.308785E-02 + atom # 84 + Hellmann-Feynman : -0.810136E+00 0.467627E+00 -0.122965E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.811667E-03 -0.445253E-03 -0.429317E-02 + Hartree pot. SCF incomplete : -0.217772E-06 0.882920E-06 -0.174512E-05 + Pulay + GGA : 0.798864E+00 -0.461219E+00 0.129852E+01 + Van der Waals : -0.197035E-02 0.121088E-02 -0.530367E-01 + ---------------------------------------------------------------- + Total forces( 84) : -0.124308E-01 0.717457E-02 0.115337E-01 + atom # 85 + Hellmann-Feynman : 0.141011E+00 0.815154E-01 0.195243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308436E-03 -0.196909E-03 0.485311E-02 + Hartree pot. SCF incomplete : 0.615014E-06 0.253312E-06 0.378363E-05 + Pulay + GGA : -0.134822E+00 -0.779465E-01 -0.196373E+01 + Van der Waals : 0.293137E-04 -0.291314E-04 0.584901E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.591085E-02 0.334305E-02 0.520416E-01 + atom # 86 + Hellmann-Feynman : 0.156466E+00 -0.226590E-01 0.144635E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683350E-03 -0.192834E-03 -0.125463E-02 + Hartree pot. SCF incomplete : 0.434547E-06 -0.625186E-07 -0.730181E-06 + Pulay + GGA : -0.149766E+00 0.221268E-01 -0.145245E+02 + Van der Waals : 0.292625E-04 0.306765E-04 0.885143E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.604636E-02 -0.694352E-03 0.262282E-01 + atom # 87 + Hellmann-Feynman : -0.225746E-01 -0.130449E-01 -0.360496E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270454E-04 0.160935E-04 0.371084E-04 + Hartree pot. SCF incomplete : 0.119502E-06 0.461579E-07 0.860669E-06 + Pulay + GGA : 0.227240E-01 0.131292E-01 0.349113E-01 + Van der Waals : -0.135329E-04 -0.749297E-05 -0.133643E-04 + ---------------------------------------------------------------- + Total forces( 87) : 0.163011E-03 0.929920E-04 -0.111374E-02 + atom # 88 + Hellmann-Feynman : 0.723493E-01 0.181172E-01 -0.183249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202858E-04 -0.410708E-05 -0.143779E-02 + Hartree pot. SCF incomplete : 0.216839E-07 0.760616E-06 -0.161804E-06 + Pulay + GGA : -0.688156E-01 -0.180804E-01 0.152492E+00 + Van der Waals : 0.419070E-05 -0.213332E-05 -0.346587E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.355826E-02 0.312815E-04 -0.356610E-01 + atom # 89 + Hellmann-Feynman : 0.586140E-01 -0.185651E-01 -0.684451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297652E-04 0.137123E-04 -0.295015E-03 + Hartree pot. SCF incomplete : 0.402945E-06 0.131781E-06 -0.549755E-05 + Pulay + GGA : -0.569895E-01 0.176544E-01 0.667826E+00 + Van der Waals : -0.140363E-04 -0.390628E-05 -0.253893E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.164065E-02 -0.900801E-03 -0.171798E-01 + atom # 90 + Hellmann-Feynman : -0.910325E-01 -0.525946E-01 0.510158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.732507E-05 0.416595E-05 0.125483E-03 + Hartree pot. SCF incomplete : -0.179542E-07 0.928738E-07 0.224145E-05 + Pulay + GGA : 0.916819E-01 0.529695E-01 -0.512490E+00 + Van der Waals : 0.396595E-04 0.255051E-04 -0.467243E-03 + ---------------------------------------------------------------- + Total forces( 90) : 0.696429E-03 0.404578E-03 -0.267174E-02 + atom # 91 + Hellmann-Feynman : 0.270553E-01 0.132385E-01 0.481825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183070E-05 0.303731E-06 0.211617E-03 + Hartree pot. SCF incomplete : 0.339409E-06 0.272091E-06 0.127873E-05 + Pulay + GGA : -0.267862E-01 -0.130383E-01 -0.483294E+00 + Van der Waals : -0.419827E-04 0.453908E-05 -0.195327E-03 + ---------------------------------------------------------------- + Total forces( 91) : 0.225610E-03 0.205350E-03 -0.145199E-02 + atom # 92 + Hellmann-Feynman : -0.160672E-01 -0.775095E-01 -0.488516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.595781E-05 0.748577E-05 -0.121341E-03 + Hartree pot. SCF incomplete : 0.138118E-06 0.201682E-06 0.343721E-06 + Pulay + GGA : 0.164671E-01 0.776806E-01 0.487349E+00 + Van der Waals : -0.110272E-04 0.428130E-04 0.407302E-03 + ---------------------------------------------------------------- + Total forces( 92) : 0.383090E-03 0.221570E-03 -0.880102E-03 + atom # 93 + Hellmann-Feynman : 0.466028E-01 0.267166E-01 0.826314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391514E-04 -0.252922E-04 0.333113E-03 + Hartree pot. SCF incomplete : -0.115598E-05 -0.208159E-05 0.694455E-05 + Pulay + GGA : -0.463981E-01 -0.265657E-01 -0.836068E+00 + Van der Waals : -0.400632E-03 -0.259714E-03 0.370932E-03 + ---------------------------------------------------------------- + Total forces( 93) : -0.236190E-03 -0.136145E-03 -0.904274E-02 + atom # 94 + Hellmann-Feynman : -0.607511E-01 -0.205796E-01 -0.502132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189417E-04 -0.285433E-04 -0.242321E-03 + Hartree pot. SCF incomplete : -0.220635E-06 0.248415E-06 0.491607E-05 + Pulay + GGA : 0.614969E-01 0.207293E-01 0.498293E+00 + Van der Waals : 0.124577E-04 0.778436E-05 0.280566E-03 + ---------------------------------------------------------------- + Total forces( 94) : 0.739011E-03 0.129279E-03 -0.379578E-02 + atom # 95 + Hellmann-Feynman : 0.515511E-02 -0.362991E-01 0.148497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.762363E-05 -0.620214E-05 -0.169340E-03 + Hartree pot. SCF incomplete : -0.504168E-07 -0.897138E-07 0.285129E-05 + Pulay + GGA : -0.444476E-02 0.364374E-01 -0.153697E+00 + Van der Waals : -0.173864E-03 -0.134399E-03 0.232709E-03 + ---------------------------------------------------------------- + Total forces( 95) : 0.544053E-03 -0.239901E-05 -0.513415E-02 + atom # 96 + Hellmann-Feynman : -0.101490E+01 -0.585405E+00 -0.138215E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456674E-02 -0.258432E-02 0.577045E-02 + Hartree pot. SCF incomplete : -0.718661E-07 -0.471930E-06 -0.518048E-06 + Pulay + GGA : 0.104054E+01 0.600063E+00 0.138802E+02 + Van der Waals : -0.978912E-02 -0.558713E-02 -0.794278E-01 + ---------------------------------------------------------------- + Total forces( 96) : 0.112823E-01 0.648545E-02 -0.149560E-01 + atom # 97 + Hellmann-Feynman : 0.289988E+00 -0.691195E-01 0.281507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551329E-05 -0.197283E-03 0.210332E-02 + Hartree pot. SCF incomplete : -0.871923E-06 -0.306341E-06 0.741860E-06 + Pulay + GGA : -0.293225E+00 0.695837E-01 -0.289708E+00 + Van der Waals : -0.856092E-03 -0.484405E-04 0.295285E-02 + ---------------------------------------------------------------- + Total forces( 97) : -0.408764E-02 0.218178E-03 -0.314391E-02 + atom # 98 + Hellmann-Feynman : -0.243518E+00 -0.326967E-01 -0.201233E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.838876E-03 -0.147476E-02 -0.829321E-02 + Hartree pot. SCF incomplete : -0.912610E-06 -0.262902E-05 0.218165E-05 + Pulay + GGA : 0.245290E+00 0.342389E-01 0.207018E+01 + Van der Waals : -0.576252E-03 -0.670454E-03 -0.574464E-01 + ---------------------------------------------------------------- + Total forces( 98) : 0.355891E-03 -0.605693E-03 -0.788575E-02 + atom # 99 + Hellmann-Feynman : 0.100742E+00 0.104532E+00 0.198590E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194642E-03 -0.247485E-03 0.489532E-02 + Hartree pot. SCF incomplete : 0.115435E-05 0.864232E-06 0.383623E-05 + Pulay + GGA : -0.968243E-01 -0.997219E-01 -0.199510E+01 + Van der Waals : 0.400711E-04 -0.364727E-04 0.585238E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.376450E-02 0.452659E-02 0.542209E-01 + atom # 100 + Hellmann-Feynman : 0.585171E-01 0.147014E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.473191E-03 -0.556270E-03 -0.125460E-02 + Hartree pot. SCF incomplete : 0.503683E-06 -0.719721E-07 -0.367115E-06 + Pulay + GGA : -0.556296E-01 -0.140940E+00 -0.145244E+02 + Van der Waals : 0.328226E-05 0.739888E-04 0.885137E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.241808E-02 0.559138E-02 0.262228E-01 + atom # 101 + Hellmann-Feynman : 0.762859E-01 -0.322623E-01 -0.538182E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101392E-04 0.191358E-04 0.431665E-04 + Hartree pot. SCF incomplete : 0.321090E-06 -0.289526E-06 0.105356E-05 + Pulay + GGA : -0.762945E-01 0.324506E-01 0.528339E-01 + Van der Waals : -0.364027E-04 0.186795E-04 -0.202007E-06 + ---------------------------------------------------------------- + Total forces( 101) : -0.548140E-04 0.225790E-03 -0.940318E-03 + atom # 102 + Hellmann-Feynman : 0.518559E-01 0.535819E-01 -0.183231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672901E-05 0.193435E-04 -0.143780E-02 + Hartree pot. SCF incomplete : 0.593055E-06 0.654235E-07 -0.309532E-06 + Pulay + GGA : -0.500215E-01 -0.506039E-01 0.152475E+00 + Van der Waals : 0.808893E-06 0.424274E-05 -0.346594E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.184260E-02 0.300164E-02 -0.356604E-01 + atom # 103 + Hellmann-Feynman : 0.132678E-01 0.600399E-01 -0.684480E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267240E-04 0.188154E-04 -0.295159E-03 + Hartree pot. SCF incomplete : 0.438720E-06 -0.458515E-06 -0.543059E-05 + Pulay + GGA : -0.132158E-01 -0.582246E-01 0.667851E+00 + Van der Waals : -0.994983E-05 -0.104477E-04 -0.253812E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.691953E-04 0.182324E-02 -0.171830E-01 + atom # 104 + Hellmann-Feynman : 0.571073E-01 -0.730223E-01 0.497422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758729E-05 -0.145182E-05 0.115690E-03 + Hartree pot. SCF incomplete : 0.192252E-06 0.378463E-06 0.248562E-05 + Pulay + GGA : -0.569679E-01 0.734136E-01 -0.499597E+00 + Van der Waals : -0.621207E-04 0.567526E-04 -0.425597E-03 + ---------------------------------------------------------------- + Total forces( 104) : 0.698716E-04 0.446982E-03 -0.248273E-02 + atom # 105 + Hellmann-Feynman : 0.250299E-01 0.168123E-01 0.481836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108466E-05 -0.133740E-05 0.211587E-03 + Hartree pot. SCF incomplete : 0.337776E-06 0.495321E-06 0.138397E-05 + Pulay + GGA : -0.247197E-01 -0.166816E-01 -0.483308E+00 + Van der Waals : -0.180695E-04 -0.375981E-04 -0.193820E-03 + ---------------------------------------------------------------- + Total forces( 105) : 0.291445E-03 0.922736E-04 -0.145275E-02 + atom # 106 + Hellmann-Feynman : -0.751761E-01 0.248394E-01 -0.488476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345621E-05 -0.955784E-05 -0.121364E-03 + Hartree pot. SCF incomplete : 0.408931E-07 0.639227E-06 0.433651E-06 + Pulay + GGA : 0.755258E-01 -0.245798E-01 0.487309E+00 + Van der Waals : 0.297355E-04 -0.293605E-04 0.408881E-03 + ---------------------------------------------------------------- + Total forces( 106) : 0.382935E-03 0.221333E-03 -0.879217E-03 + atom # 107 + Hellmann-Feynman : -0.791787E-01 0.205537E-01 0.803323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.342504E-04 -0.443091E-04 0.420848E-03 + Hartree pot. SCF incomplete : -0.209638E-05 -0.606724E-05 0.310162E-05 + Pulay + GGA : 0.792568E-01 -0.199218E-01 -0.811846E+00 + Van der Waals : -0.156764E-03 -0.231065E-03 0.519301E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.114983E-03 0.350457E-03 -0.757950E-02 + atom # 108 + Hellmann-Feynman : -0.481663E-01 -0.422644E-01 -0.502109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334850E-04 -0.321181E-05 -0.242582E-03 + Hartree pot. SCF incomplete : 0.170250E-06 0.157237E-05 0.598962E-05 + Pulay + GGA : 0.486576E-01 0.428476E-01 0.498276E+00 + Van der Waals : 0.121573E-04 0.644659E-05 0.275152E-03 + ---------------------------------------------------------------- + Total forces( 108) : 0.470143E-03 0.588027E-03 -0.379461E-02 + atom # 109 + Hellmann-Feynman : -0.288375E-01 0.225937E-01 0.148542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112338E-05 0.674458E-05 -0.169025E-03 + Hartree pot. SCF incomplete : -0.128436E-05 0.137400E-06 0.111133E-05 + Pulay + GGA : 0.292919E-01 -0.220197E-01 -0.153737E+00 + Van der Waals : -0.192540E-03 -0.948366E-04 0.220832E-03 + ---------------------------------------------------------------- + Total forces( 109) : 0.261640E-03 0.485989E-03 -0.514223E-02 + atom # 110 + Hellmann-Feynman : -0.122630E+00 -0.338487E+00 -0.145885E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163893E-02 -0.920214E-03 0.409938E-02 + Hartree pot. SCF incomplete : 0.229239E-06 0.626411E-06 -0.163926E-05 + Pulay + GGA : 0.123179E+00 0.338032E+00 0.146637E+02 + Van der Waals : -0.274944E-02 -0.661219E-02 -0.828831E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.383988E-02 -0.798716E-02 -0.358657E-02 + atom # 111 + Hellmann-Feynman : 0.853788E-01 0.285144E+00 0.281576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166285E-03 0.102238E-03 0.211402E-02 + Hartree pot. SCF incomplete : -0.214001E-05 -0.668993E-05 0.171795E-07 + Pulay + GGA : -0.866197E-01 -0.288104E+00 -0.289783E+00 + Van der Waals : -0.478130E-03 -0.733173E-03 0.298176E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.188750E-02 -0.359725E-02 -0.311054E-02 + atom # 112 + Hellmann-Feynman : -0.150060E+00 -0.194770E+00 -0.201265E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170622E-02 0.120083E-04 -0.830668E-02 + Hartree pot. SCF incomplete : -0.150492E-05 -0.434068E-05 0.359448E-05 + Pulay + GGA : 0.152270E+00 0.195531E+00 0.207055E+01 + Van der Waals : -0.908709E-03 -0.938909E-04 -0.574495E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.406548E-03 0.675015E-03 -0.785328E-02 + atom # 113 + Hellmann-Feynman : -0.157506E-04 0.191063E+00 0.187382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.585767E-08 -0.305084E-03 0.538907E-02 + Hartree pot. SCF incomplete : -0.825587E-09 0.572162E-06 0.329930E-05 + Pulay + GGA : 0.146220E-04 -0.184401E+00 -0.188397E+01 + Van der Waals : 0.387627E-04 -0.462584E-04 0.585878E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.376391E-04 0.631156E-02 0.538311E-01 + atom # 114 + Hellmann-Feynman : 0.358257E-01 0.146282E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.501086E-04 -0.740149E-03 -0.195423E-02 + Hartree pot. SCF incomplete : 0.514159E-06 -0.434344E-06 0.823346E-07 + Pulay + GGA : -0.337934E-01 -0.140989E+00 -0.144555E+02 + Van der Waals : -0.335685E-04 0.905610E-04 0.884725E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.194914E-02 0.464320E-02 0.216826E-01 + atom # 115 + Hellmann-Feynman : 0.429881E-05 0.388052E-01 -0.976792E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100446E-07 -0.884997E-05 0.528682E-04 + Hartree pot. SCF incomplete : -0.213506E-08 0.722583E-06 0.114727E-05 + Pulay + GGA : -0.483608E-05 -0.389962E-01 0.966484E-01 + Van der Waals : -0.659190E-07 -0.689295E-04 0.595538E-04 + ---------------------------------------------------------------- + Total forces( 115) : -0.595274E-06 -0.268068E-03 -0.917206E-03 + atom # 116 + Hellmann-Feynman : -0.215310E-04 0.126027E+00 -0.212451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291674E-08 0.376054E-05 -0.143770E-02 + Hartree pot. SCF incomplete : -0.470901E-08 0.510655E-06 -0.255707E-05 + Pulay + GGA : 0.191911E-04 -0.122257E+00 0.181760E+00 + Van der Waals : -0.230274E-06 0.106573E-04 -0.346855E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.257192E-05 0.378504E-02 -0.356004E-01 + atom # 117 + Hellmann-Feynman : 0.949137E-02 0.742495E-01 -0.708665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220749E-05 -0.400806E-05 -0.286924E-03 + Hartree pot. SCF incomplete : 0.478534E-06 0.918484E-07 -0.551594E-05 + Pulay + GGA : -0.106114E-01 -0.728022E-01 0.690759E+00 + Van der Waals : 0.891746E-05 -0.978267E-05 -0.238672E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.111283E-02 0.143354E-02 -0.184378E-01 + atom # 118 + Hellmann-Feynman : -0.620646E-05 0.827530E-01 0.560559E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.756524E-09 -0.509750E-05 0.937468E-04 + Hartree pot. SCF incomplete : 0.121239E-07 0.414381E-06 0.205209E-05 + Pulay + GGA : 0.603375E-05 -0.823132E-01 -0.561998E+00 + Van der Waals : 0.164861E-07 0.303623E-04 -0.456368E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.143340E-06 0.465513E-03 -0.180013E-02 + atom # 119 + Hellmann-Feynman : -0.131856E-05 -0.881542E-02 0.446836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.541649E-09 -0.826367E-05 0.211378E-03 + Hartree pot. SCF incomplete : 0.485558E-08 0.845843E-06 0.149211E-05 + Pulay + GGA : 0.819852E-07 0.921748E-02 -0.447930E+00 + Van der Waals : -0.157193E-06 -0.875866E-05 -0.247167E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.138946E-05 0.385880E-03 -0.112843E-02 + atom # 120 + Hellmann-Feynman : 0.470399E-01 0.508679E-01 -0.462974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112381E-05 -0.148247E-05 -0.122694E-03 + Hartree pot. SCF incomplete : 0.529144E-06 0.464016E-06 -0.345305E-07 + Pulay + GGA : -0.469351E-01 -0.507174E-01 0.462294E+00 + Van der Waals : -0.471614E-04 -0.300151E-04 0.412856E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.592625E-04 0.119451E-03 -0.389819E-03 + atom # 121 + Hellmann-Feynman : -0.171885E-05 -0.112115E+00 0.728096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392779E-07 -0.820440E-04 0.407073E-03 + Hartree pot. SCF incomplete : 0.754963E-07 -0.341263E-05 0.302540E-05 + Pulay + GGA : 0.905038E-06 0.112047E+00 -0.734482E+00 + Van der Waals : -0.150963E-06 0.118444E-03 0.384859E-03 + ---------------------------------------------------------------- + Total forces( 121) : -0.928558E-06 -0.347433E-04 -0.559075E-02 + atom # 122 + Hellmann-Feynman : -0.175475E-05 0.196364E-01 -0.490006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143885E-07 -0.164413E-04 -0.245648E-03 + Hartree pot. SCF incomplete : 0.396672E-07 0.206793E-06 0.611766E-05 + Pulay + GGA : 0.673445E-06 -0.184733E-01 0.486903E+00 + Van der Waals : 0.334489E-06 0.167230E-04 0.273810E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.692758E-06 0.116362E-02 -0.306852E-02 + atom # 123 + Hellmann-Feynman : 0.114242E+00 0.633222E-01 0.114672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103909E-04 0.557836E-06 -0.122088E-03 + Hartree pot. SCF incomplete : -0.209031E-05 -0.282572E-05 -0.594477E-05 + Pulay + GGA : -0.114145E+00 -0.623020E-01 -0.119073E+00 + Van der Waals : -0.223817E-03 -0.883438E-04 0.290129E-03 + ---------------------------------------------------------------- + Total forces( 123) : -0.117883E-03 0.929574E-03 -0.423881E-02 + atom # 124 + Hellmann-Feynman : -0.173473E-04 -0.375027E-01 -0.141488E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545329E-06 -0.295178E-05 0.660726E-02 + Hartree pot. SCF incomplete : -0.993867E-07 0.195451E-05 0.484779E-06 + Pulay + GGA : 0.189420E-05 0.343501E-01 0.142242E+02 + Van der Waals : 0.179323E-04 0.609985E-03 -0.884303E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.183444E-05 -0.254364E-02 -0.647776E-02 + atom # 125 + Hellmann-Feynman : 0.698874E-05 -0.108369E+00 0.399997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142645E-06 -0.214143E-03 0.218670E-02 + Hartree pot. SCF incomplete : 0.130308E-06 -0.378552E-05 -0.813858E-06 + Pulay + GGA : -0.919029E-05 0.103221E+00 -0.406678E+00 + Van der Waals : -0.899088E-06 -0.940199E-04 0.255241E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.311297E-05 -0.546051E-02 -0.194350E-02 + atom # 126 + Hellmann-Feynman : -0.260885E-01 -0.102857E+00 -0.212005E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.888711E-03 0.670852E-03 -0.693776E-02 + Hartree pot. SCF incomplete : 0.135692E-05 -0.316578E-06 0.959718E-06 + Pulay + GGA : 0.259231E-01 0.982615E-01 0.218164E+01 + Van der Waals : -0.266595E-03 0.198497E-05 -0.581084E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.131932E-02 -0.392258E-02 -0.345105E-02 + atom # 127 + Hellmann-Feynman : 0.552465E-02 0.330108E-02 0.193733E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249627E-05 -0.203306E-04 0.554034E-02 + Hartree pot. SCF incomplete : 0.101353E-06 0.320006E-06 0.222019E-05 + Pulay + GGA : -0.513509E-02 -0.308107E-02 -0.194399E+01 + Van der Waals : 0.189294E-04 -0.336376E-04 0.586328E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.406088E-03 0.166358E-03 0.575201E-01 + atom # 128 + Hellmann-Feynman : 0.861030E-06 0.232872E+00 0.141849E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223055E-07 -0.204821E-03 -0.345233E-02 + Hartree pot. SCF incomplete : -0.945490E-08 0.160698E-05 -0.484920E-06 + Pulay + GGA : -0.653866E-06 -0.225661E+00 -0.142550E+02 + Van der Waals : -0.408990E-04 0.508533E-04 0.884198E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.406790E-04 0.705862E-02 0.149055E-01 + atom # 129 + Hellmann-Feynman : -0.182172E+00 -0.105139E+00 -0.946479E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321347E-04 -0.179594E-04 0.632673E-04 + Hartree pot. SCF incomplete : -0.815772E-06 -0.407609E-06 -0.498118E-06 + Pulay + GGA : 0.182328E+00 0.105228E+00 0.937312E-01 + Van der Waals : 0.137367E-03 0.798365E-04 -0.228524E-05 + ---------------------------------------------------------------- + Total forces( 129) : 0.260185E-03 0.150901E-03 -0.856204E-03 + atom # 130 + Hellmann-Feynman : 0.505106E-01 0.522500E-01 -0.150732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.228577E-05 0.420820E-05 -0.143398E-02 + Hartree pot. SCF incomplete : -0.231335E-07 0.240840E-07 -0.315821E-05 + Pulay + GGA : -0.482056E-01 -0.509468E-01 0.124979E+00 + Van der Waals : -0.208268E-06 -0.390457E-06 -0.348919E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.230250E-02 0.130705E-02 -0.306799E-01 + atom # 131 + Hellmann-Feynman : 0.893080E-05 -0.441436E-01 -0.770132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107638E-08 0.541432E-05 -0.292137E-03 + Hartree pot. SCF incomplete : -0.454101E-08 0.490723E-06 -0.548087E-05 + Pulay + GGA : -0.750076E-05 0.441582E-01 0.753964E+00 + Van der Waals : -0.888332E-08 -0.173225E-05 -0.228588E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.141554E-05 0.187558E-04 -0.166947E-01 + atom # 132 + Hellmann-Feynman : -0.890462E-01 -0.513975E-01 0.520116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593910E-05 -0.263832E-05 0.116900E-03 + Hartree pot. SCF incomplete : 0.401654E-06 -0.159038E-06 0.274288E-05 + Pulay + GGA : 0.892411E-01 0.515121E-01 -0.521652E+00 + Van der Waals : 0.110438E-03 0.651344E-04 -0.339791E-03 + ---------------------------------------------------------------- + Total forces( 132) : 0.299842E-03 0.176975E-03 -0.175672E-02 + atom # 133 + Hellmann-Feynman : 0.130019E-01 0.424644E-02 0.452444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.934993E-05 0.101624E-04 0.213959E-03 + Hartree pot. SCF incomplete : -0.272672E-06 0.131873E-06 0.168568E-05 + Pulay + GGA : -0.131293E-01 -0.438640E-02 -0.453529E+00 + Van der Waals : -0.306823E-04 -0.270023E-04 -0.218375E-03 + ---------------------------------------------------------------- + Total forces( 133) : -0.149046E-03 -0.156667E-03 -0.108794E-02 + atom # 134 + Hellmann-Feynman : 0.632550E-05 -0.137772E+00 -0.439274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141343E-07 0.114828E-05 -0.106193E-03 + Hartree pot. SCF incomplete : 0.482810E-08 -0.204982E-06 -0.741791E-06 + Pulay + GGA : -0.774163E-05 0.137975E+00 0.437757E+00 + Van der Waals : 0.375464E-06 0.166112E-03 0.369295E-03 + ---------------------------------------------------------------- + Total forces( 134) : -0.102170E-05 0.369918E-03 -0.125444E-02 + atom # 135 + Hellmann-Feynman : -0.231294E-01 -0.134005E-01 0.678274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473761E-05 0.522473E-05 0.362970E-03 + Hartree pot. SCF incomplete : -0.122437E-05 0.880982E-06 0.737496E-05 + Pulay + GGA : 0.230358E-01 0.133543E-01 -0.686801E+00 + Van der Waals : 0.630728E-04 0.406217E-04 0.212535E-03 + ---------------------------------------------------------------- + Total forces( 135) : -0.270272E-04 0.566444E-06 -0.794419E-02 + atom # 136 + Hellmann-Feynman : -0.766794E-01 0.584335E-01 -0.520738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128867E-04 0.136976E-04 -0.257636E-03 + Hartree pot. SCF incomplete : 0.111018E-05 -0.999268E-06 0.439195E-05 + Pulay + GGA : 0.762824E-01 -0.580410E-01 0.518619E+00 + Van der Waals : 0.124366E-03 -0.651625E-04 0.283217E-03 + ---------------------------------------------------------------- + Total forces( 136) : -0.258672E-03 0.340076E-03 -0.208817E-02 + atom # 137 + Hellmann-Feynman : 0.143016E-04 -0.191189E+00 0.156064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362959E-08 -0.247514E-04 -0.121109E-03 + Hartree pot. SCF incomplete : 0.764133E-07 0.342876E-06 -0.220666E-05 + Pulay + GGA : -0.151446E-04 0.191282E+00 -0.160803E+00 + Van der Waals : 0.987790E-06 0.150079E-03 0.143454E-04 + ---------------------------------------------------------------- + Total forces( 137) : 0.217635E-06 0.219345E-03 -0.484796E-02 + atom # 138 + Hellmann-Feynman : -0.394206E-02 -0.245013E-02 -0.143328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112963E-03 0.107838E-03 0.553221E-02 + Hartree pot. SCF incomplete : 0.255539E-05 0.233608E-05 0.507566E-05 + Pulay + GGA : 0.354620E-02 0.222829E-02 0.144102E+02 + Van der Waals : 0.106307E-03 0.442592E-04 -0.887350E-01 + ---------------------------------------------------------------- + Total forces( 138) : -0.174039E-03 -0.674059E-04 -0.583468E-02 + atom # 139 + Hellmann-Feynman : 0.383532E-01 -0.111265E+00 0.249269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.835619E-04 -0.102626E-03 0.209680E-02 + Hartree pot. SCF incomplete : -0.125449E-04 0.880882E-07 0.208546E-06 + Pulay + GGA : -0.388494E-01 0.110848E+00 -0.260403E+00 + Van der Waals : 0.885554E-04 0.120131E-03 0.277843E-02 + ---------------------------------------------------------------- + Total forces( 139) : -0.336621E-03 -0.398609E-03 -0.625860E-02 + atom # 140 + Hellmann-Feynman : 0.814993E-04 -0.777567E-01 -0.188080E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.524923E-06 -0.638025E-04 -0.647280E-02 + Hartree pot. SCF incomplete : -0.965872E-07 0.148122E-05 0.406649E-05 + Pulay + GGA : -0.354745E-04 0.770918E-01 0.194146E+01 + Van der Waals : -0.440255E-04 0.209118E-03 -0.581709E-01 + ---------------------------------------------------------------- + Total forces( 140) : 0.242772E-05 -0.518103E-03 -0.397150E-02 + atom # 141 + Hellmann-Feynman : 0.165289E+00 -0.952698E-01 0.187381E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248168E-03 0.124445E-03 0.538908E-02 + Hartree pot. SCF incomplete : 0.397336E-06 -0.426414E-06 0.225391E-05 + Pulay + GGA : -0.159518E+00 0.919354E-01 -0.188396E+01 + Van der Waals : 0.183627E-04 -0.111387E-04 0.585875E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.554177E-02 -0.322149E-02 0.538325E-01 + atom # 142 + Hellmann-Feynman : 0.201471E+00 -0.116246E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142105E-03 0.409292E-04 -0.345251E-02 + Hartree pot. SCF incomplete : 0.998838E-06 0.152303E-06 -0.360590E-06 + Pulay + GGA : -0.195232E+00 0.112636E+00 -0.142549E+02 + Van der Waals : -0.154645E-04 0.863568E-05 0.884205E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.608272E-02 -0.355969E-02 0.148991E-01 + atom # 143 + Hellmann-Feynman : 0.336450E-01 -0.194161E-01 -0.976806E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.831576E-05 0.556650E-05 0.527391E-04 + Hartree pot. SCF incomplete : 0.831847E-07 -0.304908E-06 0.569971E-07 + Pulay + GGA : -0.338061E-01 0.195087E-01 0.966527E-01 + Van der Waals : -0.604304E-04 0.348162E-04 0.593132E-04 + ---------------------------------------------------------------- + Total forces( 143) : -0.229811E-03 0.132655E-03 -0.915773E-03 + atom # 144 + Hellmann-Feynman : 0.705417E-01 0.176540E-01 -0.150718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263671E-05 -0.423696E-05 -0.143392E-02 + Hartree pot. SCF incomplete : -0.205401E-06 -0.235961E-06 -0.267460E-05 + Pulay + GGA : -0.682213E-01 -0.163699E-01 0.124964E+00 + Van der Waals : -0.852257E-06 0.255039E-06 -0.349046E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.232193E-02 0.127996E-02 -0.306809E-01 + atom # 145 + Hellmann-Feynman : -0.382628E-01 0.220555E-01 -0.770160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.474125E-05 -0.273638E-05 -0.292023E-03 + Hartree pot. SCF incomplete : -0.278030E-06 0.144803E-06 -0.535890E-05 + Pulay + GGA : 0.383037E-01 -0.221113E-01 0.753990E+00 + Van der Waals : -0.215081E-05 0.522588E-06 -0.228649E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.432160E-04 -0.578867E-04 -0.166955E-01 + atom # 146 + Hellmann-Feynman : 0.717406E-01 -0.413551E-01 0.560550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465507E-05 0.274367E-05 0.939957E-04 + Hartree pot. SCF incomplete : -0.990360E-07 -0.514132E-06 0.153082E-05 + Pulay + GGA : -0.713613E-01 0.411358E-01 -0.561986E+00 + Van der Waals : 0.296095E-04 -0.135977E-04 -0.457578E-03 + ---------------------------------------------------------------- + Total forces( 146) : 0.404105E-03 -0.230725E-03 -0.179823E-02 + atom # 147 + Hellmann-Feynman : 0.102195E-01 0.918934E-02 0.452459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130254E-04 0.378384E-05 0.213918E-03 + Hartree pot. SCF incomplete : 0.373316E-06 -0.140219E-06 0.160452E-05 + Pulay + GGA : -0.104041E-01 -0.923084E-02 -0.453542E+00 + Van der Waals : -0.374607E-04 -0.128964E-04 -0.217561E-03 + ---------------------------------------------------------------- + Total forces( 147) : -0.208714E-03 -0.507500E-04 -0.108572E-02 + atom # 148 + Hellmann-Feynman : -0.119384E+00 0.689515E-01 -0.439281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.898789E-06 -0.747811E-06 -0.106079E-03 + Hartree pot. SCF incomplete : -0.203827E-06 -0.376443E-06 -0.854723E-06 + Pulay + GGA : 0.119561E+00 -0.690512E-01 0.437763E+00 + Van der Waals : 0.142859E-03 -0.817670E-04 0.372197E-03 + ---------------------------------------------------------------- + Total forces( 148) : 0.320708E-03 -0.182544E-03 -0.125220E-02 + atom # 149 + Hellmann-Feynman : -0.971032E-01 0.560198E-01 0.728109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.752662E-04 0.433754E-04 0.404993E-03 + Hartree pot. SCF incomplete : 0.729911E-06 0.561692E-05 0.589187E-05 + Pulay + GGA : 0.970115E-01 -0.559769E-01 -0.734525E+00 + Van der Waals : 0.116995E-03 -0.324997E-04 0.396109E-03 + ---------------------------------------------------------------- + Total forces( 149) : -0.492391E-04 0.593916E-04 -0.560985E-02 + atom # 150 + Hellmann-Feynman : 0.122894E-01 -0.955112E-01 -0.520774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180531E-04 0.468916E-05 -0.258159E-03 + Hartree pot. SCF incomplete : 0.329980E-06 0.322596E-06 0.407832E-05 + Pulay + GGA : -0.121662E-01 0.949815E-01 0.518659E+00 + Van der Waals : 0.194648E-04 0.139688E-03 0.281512E-03 + ---------------------------------------------------------------- + Total forces( 150) : 0.160988E-03 -0.385011E-03 -0.208764E-02 + atom # 151 + Hellmann-Feynman : -0.165580E+00 0.956765E-01 0.156073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222086E-04 0.126288E-04 -0.121667E-03 + Hartree pot. SCF incomplete : 0.178566E-06 0.343818E-06 -0.806987E-06 + Pulay + GGA : 0.165644E+00 -0.957188E-01 -0.160819E+00 + Van der Waals : 0.136096E-03 -0.561711E-04 0.231720E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.178050E-03 -0.854424E-04 -0.484587E-02 + atom # 152 + Hellmann-Feynman : -0.321826E-01 0.184471E-01 -0.141489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493796E-04 0.665358E-04 0.660904E-02 + Hartree pot. SCF incomplete : 0.271168E-05 -0.106569E-05 -0.241552E-05 + Pulay + GGA : 0.294445E-01 -0.168686E-01 0.142243E+02 + Van der Waals : 0.569309E-03 -0.331618E-03 -0.884675E-01 + ---------------------------------------------------------------- + Total forces( 152) : -0.221547E-02 0.131235E-02 -0.648462E-02 + atom # 153 + Hellmann-Feynman : -0.771148E-01 0.887115E-01 0.249316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.490471E-04 0.126465E-03 0.209541E-02 + Hartree pot. SCF incomplete : -0.507787E-05 -0.570346E-05 0.122002E-06 + Pulay + GGA : 0.764651E-01 -0.889318E-01 -0.260459E+00 + Van der Waals : 0.165578E-03 0.372918E-04 0.278586E-02 + ---------------------------------------------------------------- + Total forces( 153) : -0.538329E-03 -0.623072E-04 -0.626100E-02 + atom # 154 + Hellmann-Feynman : -0.670356E-01 0.385576E-01 -0.188087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.730523E-04 0.582719E-04 -0.647433E-02 + Hartree pot. SCF incomplete : 0.444238E-06 0.382115E-05 0.390491E-05 + Pulay + GGA : 0.665354E-01 -0.382755E-01 0.194154E+01 + Van der Waals : 0.110729E-03 -0.580231E-04 -0.581644E-01 + ---------------------------------------------------------------- + Total forces( 154) : -0.462074E-03 0.286201E-03 -0.395989E-02 + atom # 155 + Hellmann-Feynman : 0.140759E+00 0.352495E-01 0.198586E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295244E-03 -0.730049E-04 0.489553E-02 + Hartree pot. SCF incomplete : 0.108121E-05 0.393057E-06 0.299690E-05 + Pulay + GGA : -0.134632E+00 -0.342649E-01 -0.199507E+01 + Van der Waals : 0.288597E-04 -0.165916E-04 0.585234E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.586107E-02 0.895346E-03 0.542186E-01 + atom # 156 + Hellmann-Feynman : 0.144530E+00 -0.420394E-01 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.630830E-03 0.265279E-03 -0.195447E-02 + Hartree pot. SCF incomplete : -0.198602E-06 0.750345E-07 0.181886E-08 + Pulay + GGA : -0.138934E+00 0.411502E-01 -0.144555E+02 + Van der Waals : 0.245435E-04 -0.706485E-05 0.884743E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.498966E-02 -0.631004E-03 0.216830E-01 + atom # 157 + Hellmann-Feynman : 0.101570E-01 0.822057E-01 -0.537580E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109690E-04 -0.175495E-04 0.430796E-04 + Hartree pot. SCF incomplete : -0.112445E-06 -0.137648E-06 -0.175843E-06 + Pulay + GGA : -0.999596E-02 -0.823067E-01 0.527754E-01 + Van der Waals : -0.280546E-05 -0.410510E-04 -0.112636E-05 + ---------------------------------------------------------------- + Total forces( 157) : 0.169043E-03 -0.159691E-03 -0.940774E-03 + atom # 158 + Hellmann-Feynman : 0.109087E+00 -0.630024E-01 -0.212419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338377E-05 -0.207739E-05 -0.143758E-02 + Hartree pot. SCF incomplete : 0.668627E-06 -0.502797E-06 -0.140869E-05 + Pulay + GGA : -0.105785E+00 0.610528E-01 0.181729E+00 + Van der Waals : 0.834322E-05 -0.523246E-05 -0.346989E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.331437E-02 -0.195737E-02 -0.355993E-01 + atom # 159 + Hellmann-Feynman : 0.690745E-01 -0.289864E-01 -0.708640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.441479E-05 0.114044E-06 -0.286692E-03 + Hartree pot. SCF incomplete : 0.182946E-06 0.299485E-06 -0.519528E-05 + Pulay + GGA : -0.683546E-01 0.272446E-01 0.690735E+00 + Van der Waals : -0.478640E-05 0.125191E-04 -0.238887E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.710925E-03 -0.172884E-02 -0.184359E-01 + atom # 160 + Hellmann-Feynman : -0.347308E-01 0.859850E-01 0.497446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508770E-05 -0.606902E-05 0.115934E-03 + Hartree pot. SCF incomplete : -0.126737E-06 -0.596718E-07 0.152140E-05 + Pulay + GGA : 0.351368E-01 -0.860514E-01 -0.499623E+00 + Van der Waals : 0.187696E-04 -0.845238E-04 -0.423685E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.419545E-03 -0.156973E-03 -0.248299E-02 + atom # 161 + Hellmann-Feynman : -0.761813E-02 0.436208E-02 0.446798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.744571E-05 0.474510E-05 0.211329E-03 + Hartree pot. SCF incomplete : 0.164858E-06 -0.878434E-06 0.163503E-05 + Pulay + GGA : 0.796620E-02 -0.456249E-02 -0.447890E+00 + Van der Waals : -0.693958E-05 0.402666E-05 -0.249336E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.333852E-03 -0.192518E-03 -0.112847E-02 + atom # 162 + Hellmann-Feynman : 0.675872E-01 0.152731E-01 -0.462973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.639197E-06 0.149120E-05 -0.122582E-03 + Hartree pot. SCF incomplete : 0.235783E-06 -0.894670E-07 -0.162128E-06 + Pulay + GGA : -0.674073E-01 -0.152518E-01 0.462292E+00 + Van der Waals : -0.469657E-04 -0.287994E-04 0.414447E-03 + ---------------------------------------------------------------- + Total forces( 162) : 0.132493E-03 -0.602179E-05 -0.389253E-03 + atom # 163 + Hellmann-Feynman : -0.215801E-01 -0.789520E-01 0.803372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587373E-04 -0.766265E-05 0.417359E-03 + Hartree pot. SCF incomplete : -0.686040E-06 0.269622E-05 0.672634E-05 + Pulay + GGA : 0.221358E-01 0.787429E-01 -0.811913E+00 + Van der Waals : -0.283400E-03 -0.185411E-04 0.527075E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.212844E-03 -0.232635E-03 -0.758998E-02 + atom # 164 + Hellmann-Feynman : 0.170906E-01 -0.983467E-02 -0.489992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139871E-04 0.804619E-05 -0.245412E-03 + Hartree pot. SCF incomplete : -0.403682E-06 -0.596930E-06 0.548287E-05 + Pulay + GGA : -0.160894E-01 0.925160E-02 0.486889E+00 + Van der Waals : 0.186061E-04 0.316524E-05 0.273360E-03 + ---------------------------------------------------------------- + Total forces( 164) : 0.100535E-02 -0.572460E-03 -0.307015E-02 + atom # 165 + Hellmann-Feynman : 0.112079E+00 0.671684E-01 0.114621E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470028E-05 0.747318E-05 -0.123605E-03 + Hartree pot. SCF incomplete : 0.192852E-06 0.790574E-06 0.168058E-05 + Pulay + GGA : -0.111166E+00 -0.675693E-01 -0.119034E+00 + Van der Waals : -0.184396E-03 -0.144372E-03 0.305269E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.733270E-03 -0.537074E-03 -0.422978E-02 + atom # 166 + Hellmann-Feynman : -0.354183E+00 0.631140E-01 -0.145876E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160506E-02 -0.928142E-03 0.406572E-02 + Hartree pot. SCF incomplete : 0.726052E-06 0.224125E-06 -0.412493E-05 + Pulay + GGA : 0.353940E+00 -0.623088E-01 0.146629E+02 + Van der Waals : -0.692580E-02 0.832959E-03 -0.830250E-01 + ---------------------------------------------------------------- + Total forces( 166) : -0.877382E-02 0.710264E-03 -0.368703E-02 + atom # 167 + Hellmann-Feynman : -0.939098E-01 0.540405E-01 0.400042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188327E-03 0.108716E-03 0.218006E-02 + Hartree pot. SCF incomplete : 0.190503E-06 0.445938E-05 -0.463453E-06 + Pulay + GGA : 0.893718E-01 -0.514499E-01 -0.406740E+00 + Van der Waals : -0.367316E-04 0.713576E-04 0.254413E-02 + ---------------------------------------------------------------- + Total forces( 167) : -0.476293E-02 0.277508E-02 -0.197493E-02 + atom # 168 + Hellmann-Feynman : -0.102069E+00 0.286514E-01 -0.211995E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113662E-03 -0.107306E-02 -0.693172E-02 + Hartree pot. SCF incomplete : -0.207678E-06 0.933449E-06 0.179417E-05 + Pulay + GGA : 0.980773E-01 -0.265400E-01 0.218150E+01 + Van der Waals : -0.160069E-03 -0.181569E-03 -0.580988E-01 + ---------------------------------------------------------------- + Total forces( 168) : -0.403792E-02 0.857702E-03 -0.348038E-02 + atom # 169 + Hellmann-Feynman : 0.785353E-01 -0.219291E-01 0.191497E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281965E-03 -0.259514E-03 0.524359E-02 + Hartree pot. SCF incomplete : 0.512239E-06 -0.559297E-07 0.312652E-05 + Pulay + GGA : -0.750241E-01 0.221427E-01 -0.192507E+01 + Van der Waals : 0.313121E-04 -0.101809E-04 0.585712E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.326106E-02 -0.561573E-04 0.537215E-01 + atom # 170 + Hellmann-Feynman : 0.166532E+00 0.822126E-02 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357694E-03 -0.759445E-04 -0.272726E-02 + Hartree pot. SCF incomplete : 0.522683E-06 -0.194429E-06 -0.925107E-06 + Pulay + GGA : -0.161009E+00 -0.733529E-02 -0.142998E+02 + Van der Waals : -0.556078E-05 0.159468E-04 0.884516E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.516095E-02 0.825778E-03 0.150160E-01 + atom # 171 + Hellmann-Feynman : -0.949947E-03 -0.843152E-01 -0.155210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672168E-06 0.522076E-05 0.381444E-04 + Hartree pot. SCF incomplete : -0.136571E-06 0.659303E-07 -0.346363E-06 + Pulay + GGA : 0.106856E-02 0.846165E-01 0.154724E+00 + Van der Waals : -0.108423E-04 0.207730E-04 0.101567E-03 + ---------------------------------------------------------------- + Total forces( 171) : 0.108304E-03 0.327413E-03 -0.346642E-03 + atom # 172 + Hellmann-Feynman : 0.490992E-01 0.581429E-02 -0.210955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224709E-04 0.149404E-04 -0.142117E-02 + Hartree pot. SCF incomplete : 0.345461E-07 0.416915E-06 -0.195912E-05 + Pulay + GGA : -0.476072E-01 -0.492334E-02 0.181127E+00 + Van der Waals : 0.728548E-05 -0.335659E-05 -0.347597E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.152179E-02 0.902955E-03 -0.347272E-01 + atom # 173 + Hellmann-Feynman : -0.724943E-02 -0.295346E-01 -0.675636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391792E-05 0.284188E-05 -0.285730E-03 + Hartree pot. SCF incomplete : -0.256091E-06 0.136804E-06 -0.521257E-05 + Pulay + GGA : 0.696666E-02 0.280616E-01 0.660839E+00 + Van der Waals : -0.492774E-05 -0.261002E-04 -0.272860E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.284040E-03 -0.149617E-02 -0.153603E-01 + atom # 174 + Hellmann-Feynman : 0.803040E-02 -0.607205E-01 0.427862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.439185E-05 0.250444E-05 0.111338E-03 + Hartree pot. SCF incomplete : -0.510142E-06 0.150221E-06 0.195270E-05 + Pulay + GGA : -0.763266E-02 0.608989E-01 -0.428528E+00 + Van der Waals : -0.639268E-04 -0.103264E-04 -0.341199E-03 + ---------------------------------------------------------------- + Total forces( 174) : 0.328906E-03 0.170712E-03 -0.893820E-03 + atom # 175 + Hellmann-Feynman : -0.162650E-01 -0.525784E-02 0.442990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131888E-04 0.141274E-04 0.181707E-03 + Hartree pot. SCF incomplete : 0.175913E-06 -0.141438E-06 0.111239E-05 + Pulay + GGA : 0.164382E-01 0.497136E-02 -0.444109E+00 + Van der Waals : 0.254544E-05 -0.824104E-04 -0.143171E-03 + ---------------------------------------------------------------- + Total forces( 175) : 0.162688E-03 -0.354898E-03 -0.107915E-02 + atom # 176 + Hellmann-Feynman : -0.624956E-01 -0.360135E-01 -0.412220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455683E-05 -0.407832E-05 -0.119364E-03 + Hartree pot. SCF incomplete : -0.218714E-06 0.859201E-07 0.954924E-07 + Pulay + GGA : 0.627215E-01 0.362629E-01 0.411289E+00 + Van der Waals : 0.312263E-04 0.974152E-05 0.366385E-03 + ---------------------------------------------------------------- + Total forces( 176) : 0.252385E-03 0.255208E-03 -0.684231E-03 + atom # 177 + Hellmann-Feynman : -0.718044E-01 -0.215875E-01 0.769894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427868E-04 -0.998352E-05 0.212252E-03 + Hartree pot. SCF incomplete : 0.809950E-06 -0.213644E-05 0.643032E-05 + Pulay + GGA : 0.714923E-01 0.218433E-01 -0.775969E+00 + Van der Waals : -0.204138E-03 -0.157020E-03 0.338520E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.472557E-03 0.866204E-04 -0.551780E-02 + atom # 178 + Hellmann-Feynman : 0.604423E-01 -0.200958E-01 -0.476270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103733E-04 -0.157893E-05 -0.224887E-03 + Hartree pot. SCF incomplete : -0.251851E-06 0.149120E-06 0.474240E-05 + Pulay + GGA : -0.599948E-01 0.198145E-01 0.474120E+00 + Van der Waals : -0.155611E-03 -0.148981E-03 0.260430E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.281229E-03 -0.431752E-03 -0.210942E-02 + atom # 179 + Hellmann-Feynman : -0.329288E-01 -0.229051E-01 0.183072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.625864E-05 -0.192016E-04 -0.192254E-03 + Hartree pot. SCF incomplete : 0.964618E-07 0.148863E-05 0.385945E-05 + Pulay + GGA : 0.329613E-01 0.232681E-01 -0.185885E+00 + Van der Waals : -0.425486E-04 -0.101433E-03 0.312133E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.366269E-05 0.243847E-03 -0.297013E-02 + atom # 180 + Hellmann-Feynman : -0.886431E-01 -0.644132E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132828E-03 -0.172280E-02 0.889524E-02 + Hartree pot. SCF incomplete : 0.132273E-05 0.152919E-06 -0.294526E-05 + Pulay + GGA : 0.880218E-01 0.651113E-01 0.143699E+02 + Van der Waals : -0.435039E-03 -0.127490E-03 -0.877869E-01 + ---------------------------------------------------------------- + Total forces( 180) : -0.118788E-02 -0.115205E-02 -0.568391E-02 + atom # 181 + Hellmann-Feynman : -0.179230E+00 0.267571E-01 0.260444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369537E-04 0.169015E-05 0.179320E-02 + Hartree pot. SCF incomplete : -0.219600E-06 -0.311040E-06 -0.281967E-06 + Pulay + GGA : 0.178647E+00 -0.269277E-01 -0.271919E+00 + Van der Waals : -0.912240E-05 -0.351652E-03 0.244220E-02 + ---------------------------------------------------------------- + Total forces( 181) : -0.555390E-03 -0.520869E-03 -0.723976E-02 + atom # 182 + Hellmann-Feynman : 0.172942E-01 -0.188940E-01 -0.191420E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.902562E-04 -0.737909E-03 -0.658845E-02 + Hartree pot. SCF incomplete : 0.867939E-06 -0.213962E-05 0.213632E-05 + Pulay + GGA : -0.182325E-01 0.199814E-01 0.197575E+01 + Van der Waals : 0.517137E-04 -0.179584E-03 -0.582884E-01 + ---------------------------------------------------------------- + Total forces( 182) : -0.975905E-03 0.167810E-03 -0.332023E-02 + atom # 183 + Hellmann-Feynman : 0.201537E-01 0.792154E-01 0.191500E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349555E-03 -0.142529E-03 0.524344E-02 + Hartree pot. SCF incomplete : 0.300807E-06 0.494779E-06 0.312448E-05 + Pulay + GGA : -0.182099E-01 -0.762846E-01 -0.192510E+01 + Van der Waals : 0.469974E-04 -0.373306E-04 0.585726E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.164149E-02 0.275146E-02 0.537235E-01 + atom # 184 + Hellmann-Feynman : 0.852640E-01 0.493365E-01 0.144793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424056E-03 -0.285476E-03 -0.217165E-02 + Hartree pot. SCF incomplete : -0.531566E-08 -0.261112E-06 -0.500462E-06 + Pulay + GGA : -0.813658E-01 -0.470832E-01 -0.145402E+02 + Van der Waals : 0.359159E-05 0.438870E-04 0.884601E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.347771E-02 0.201143E-02 0.253629E-01 + atom # 185 + Hellmann-Feynman : -0.735312E-01 0.413335E-01 -0.155265E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419296E-05 -0.104285E-05 0.382759E-04 + Hartree pot. SCF incomplete : 0.587058E-07 -0.362749E-07 -0.141218E-06 + Pulay + GGA : 0.738534E-01 -0.413865E-01 0.154775E+00 + Van der Waals : 0.126624E-04 -0.179670E-04 0.101869E-03 + ---------------------------------------------------------------- + Total forces( 185) : 0.339121E-03 -0.720590E-04 -0.349516E-03 + atom # 186 + Hellmann-Feynman : 0.998031E-02 0.572070E-02 -0.153920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243039E-04 0.138738E-04 -0.142442E-02 + Hartree pot. SCF incomplete : -0.123319E-06 -0.201974E-06 -0.206868E-05 + Pulay + GGA : -0.953033E-02 -0.550556E-02 0.127851E+00 + Van der Waals : 0.628550E-05 0.340399E-05 -0.347020E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.480452E-03 0.232216E-03 -0.309661E-01 + atom # 187 + Hellmann-Feynman : -0.324310E-01 -0.187514E-01 -0.676539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136180E-04 -0.789406E-05 -0.293344E-03 + Hartree pot. SCF incomplete : 0.296121E-06 -0.581679E-06 -0.485041E-05 + Pulay + GGA : 0.317809E-01 0.183447E-01 0.658595E+00 + Van der Waals : 0.144963E-04 0.798312E-05 -0.279602E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.648966E-03 -0.407215E-03 -0.185216E-01 + atom # 188 + Hellmann-Feynman : -0.485752E-01 0.372886E-01 0.427869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259561E-06 -0.575009E-05 0.111559E-03 + Hartree pot. SCF incomplete : -0.285047E-06 0.439721E-06 0.269073E-05 + Pulay + GGA : 0.489281E-01 -0.370316E-01 -0.428536E+00 + Van der Waals : -0.421990E-04 -0.481037E-04 -0.340077E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.310690E-03 0.203623E-03 -0.893117E-03 + atom # 189 + Hellmann-Feynman : -0.366681E-01 -0.212002E-01 0.497486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117770E-04 -0.661788E-05 0.203900E-03 + Hartree pot. SCF incomplete : -0.130027E-06 0.912778E-07 0.972140E-06 + Pulay + GGA : 0.368354E-01 0.212947E-01 -0.498324E+00 + Van der Waals : -0.455191E-04 -0.252120E-04 -0.227554E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.109844E-03 0.628177E-04 -0.861351E-03 + atom # 190 + Hellmann-Feynman : 0.126509E-01 0.725360E-02 -0.384762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140872E-04 -0.852063E-05 -0.109394E-03 + Hartree pot. SCF incomplete : 0.138636E-06 0.673681E-06 0.815203E-07 + Pulay + GGA : -0.124156E-01 -0.711850E-02 0.384438E+00 + Van der Waals : -0.548097E-04 -0.306959E-04 0.355282E-03 + ---------------------------------------------------------------- + Total forces( 190) : 0.166527E-03 0.965539E-04 -0.786198E-04 + atom # 191 + Hellmann-Feynman : -0.546348E-01 -0.513102E-01 0.769886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127530E-04 0.406205E-04 0.213188E-03 + Hartree pot. SCF incomplete : -0.125730E-06 -0.186713E-05 0.720870E-05 + Pulay + GGA : 0.546668E-01 0.509550E-01 -0.775963E+00 + Van der Waals : -0.217317E-03 -0.954563E-04 0.343857E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.172666E-03 -0.411856E-03 -0.551309E-02 + atom # 192 + Hellmann-Feynman : 0.178656E-01 0.102750E-01 -0.491807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117614E-04 0.524246E-05 -0.223706E-03 + Hartree pot. SCF incomplete : -0.615598E-07 0.997252E-06 0.590357E-05 + Pulay + GGA : -0.174716E-01 -0.100411E-01 0.489870E+00 + Van der Waals : -0.176129E-03 -0.102120E-03 0.303738E-03 + ---------------------------------------------------------------- + Total forces( 192) : 0.229549E-03 0.138052E-03 -0.185136E-02 + atom # 193 + Hellmann-Feynman : -0.390337E-01 -0.225096E-01 0.101069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293709E-05 -0.306572E-05 -0.234628E-03 + Hartree pot. SCF incomplete : 0.152432E-05 0.369523E-06 0.958575E-06 + Pulay + GGA : 0.391889E-01 0.226141E-01 -0.103558E+00 + Van der Waals : -0.431606E-04 -0.262271E-04 0.153343E-03 + ---------------------------------------------------------------- + Total forces( 193) : 0.110682E-03 0.755705E-04 -0.257008E-02 + atom # 194 + Hellmann-Feynman : -0.100177E+00 -0.447285E-01 -0.142966E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159344E-02 0.807678E-03 0.889335E-02 + Hartree pot. SCF incomplete : 0.922726E-06 -0.157052E-05 0.157451E-05 + Pulay + GGA : 0.100461E+00 0.439266E-01 0.143697E+02 + Van der Waals : -0.303711E-03 -0.424471E-03 -0.877493E-01 + ---------------------------------------------------------------- + Total forces( 194) : -0.161186E-02 -0.420327E-03 -0.570858E-02 + atom # 195 + Hellmann-Feynman : -0.134053E+00 -0.773916E-01 0.219575E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295210E-03 0.168540E-03 0.168941E-02 + Hartree pot. SCF incomplete : -0.383726E-06 -0.462588E-05 0.654073E-06 + Pulay + GGA : 0.132832E+00 0.767286E-01 -0.230946E+00 + Van der Waals : -0.262819E-03 -0.153287E-03 0.252764E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.118931E-02 -0.652381E-03 -0.715288E-02 + atom # 196 + Hellmann-Feynman : -0.519529E-01 -0.303063E-01 -0.183727E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109875E-02 -0.613751E-03 -0.742116E-02 + Hartree pot. SCF incomplete : 0.460539E-06 -0.358158E-05 0.299292E-05 + Pulay + GGA : 0.526886E-01 0.306993E-01 0.189869E+01 + Van der Waals : 0.180404E-03 0.156769E-03 -0.584742E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.182142E-03 -0.675820E-04 -0.446802E-02 + atom # 197 + Hellmann-Feynman : -0.143125E-01 0.247528E-01 0.192788E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218699E-03 -0.500171E-04 0.532937E-02 + Hartree pot. SCF incomplete : 0.526593E-08 0.106501E-06 0.298052E-05 + Pulay + GGA : 0.141345E-01 -0.240742E-01 -0.193600E+01 + Van der Waals : 0.436731E-04 -0.357724E-04 0.586027E-01 + ---------------------------------------------------------------- + Total forces( 197) : -0.353024E-03 0.592972E-03 0.558185E-01 + atom # 198 + Hellmann-Feynman : 0.902878E-01 0.140261E+00 0.142289E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209226E-03 -0.333204E-03 -0.272742E-02 + Hartree pot. SCF incomplete : 0.783100E-06 0.160898E-06 -0.584828E-06 + Pulay + GGA : -0.867624E-01 -0.135918E+00 -0.142996E+02 + Van der Waals : -0.267191E-04 0.510977E-04 0.884496E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.329029E-02 0.406123E-02 0.150071E-01 + atom # 199 + Hellmann-Feynman : -0.732405E-01 -0.263542E-01 -0.947552E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695312E-05 0.436900E-05 0.609584E-04 + Hartree pot. SCF incomplete : -0.532347E-07 0.448160E-06 -0.284314E-06 + Pulay + GGA : 0.734274E-01 0.264321E-01 0.936950E-01 + Van der Waals : 0.701045E-04 0.200098E-04 -0.332367E-04 + ---------------------------------------------------------------- + Total forces( 199) : 0.250039E-03 0.102707E-03 -0.103274E-02 + atom # 200 + Hellmann-Feynman : 0.295552E-01 0.396974E-01 -0.210855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242134E-04 0.117324E-04 -0.142130E-02 + Hartree pot. SCF incomplete : 0.226364E-06 0.994469E-07 -0.279315E-05 + Pulay + GGA : -0.280023E-01 -0.389121E-01 0.181030E+00 + Van der Waals : 0.927510E-06 0.784007E-05 -0.347557E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.157829E-02 0.804941E-03 -0.347242E-01 + atom # 201 + Hellmann-Feynman : -0.291708E-01 0.846059E-02 -0.675625E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454277E-05 0.175221E-05 -0.285790E-03 + Hartree pot. SCF incomplete : -0.581434E-07 -0.105735E-06 -0.505438E-05 + Pulay + GGA : 0.277824E-01 -0.801695E-02 0.660828E+00 + Van der Waals : -0.253875E-04 0.959303E-05 -0.271433E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.140937E-02 0.454882E-03 -0.153583E-01 + atom # 202 + Hellmann-Feynman : -0.432152E-01 0.181894E-01 0.537776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316680E-06 0.193346E-04 0.842407E-04 + Hartree pot. SCF incomplete : 0.207994E-07 -0.609624E-06 0.252814E-05 + Pulay + GGA : 0.437613E-01 -0.180265E-01 -0.538852E+00 + Van der Waals : -0.533540E-04 -0.843709E-05 -0.422179E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.493114E-03 0.173188E-03 -0.141150E-02 + atom # 203 + Hellmann-Feynman : -0.127079E-01 -0.114656E-01 0.442995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.511987E-05 -0.179340E-04 0.181227E-03 + Hartree pot. SCF incomplete : -0.146772E-06 0.741478E-06 0.129659E-05 + Pulay + GGA : 0.125465E-01 0.117564E-01 -0.444113E+00 + Van der Waals : -0.696377E-04 0.448189E-04 -0.142694E-03 + ---------------------------------------------------------------- + Total forces( 203) : -0.226058E-03 0.318477E-03 -0.107790E-02 + atom # 204 + Hellmann-Feynman : -0.624689E-01 -0.360441E-01 -0.412197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.550184E-05 -0.248913E-05 -0.118891E-03 + Hartree pot. SCF incomplete : -0.490631E-07 0.243161E-06 0.643701E-06 + Pulay + GGA : 0.627987E-01 0.361159E-01 0.411264E+00 + Van der Waals : 0.230503E-04 0.214239E-04 0.366118E-03 + ---------------------------------------------------------------- + Total forces( 204) : 0.347256E-03 0.909510E-04 -0.685340E-03 + atom # 205 + Hellmann-Feynman : -0.700854E-01 -0.111796E+00 0.610657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231798E-04 -0.288473E-05 0.253959E-03 + Hartree pot. SCF incomplete : 0.454885E-05 0.146706E-05 0.132382E-04 + Pulay + GGA : 0.709541E-01 0.112227E+00 -0.616983E+00 + Van der Waals : -0.745101E-04 0.160500E-03 0.367153E-03 + ---------------------------------------------------------------- + Total forces( 205) : 0.775573E-03 0.589835E-03 -0.569235E-02 + atom # 206 + Hellmann-Feynman : 0.128053E-01 0.623446E-01 -0.476313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517095E-05 -0.100027E-04 -0.224788E-03 + Hartree pot. SCF incomplete : -0.143503E-05 0.100945E-06 0.378599E-05 + Pulay + GGA : -0.128354E-01 -0.618020E-01 0.474170E+00 + Van der Waals : -0.202921E-03 -0.619017E-04 0.251411E-03 + ---------------------------------------------------------------- + Total forces( 206) : -0.239606E-03 0.470775E-03 -0.211268E-02 + atom # 207 + Hellmann-Feynman : -0.363914E-01 -0.169285E-01 0.183078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128559E-04 0.128307E-04 -0.191377E-03 + Hartree pot. SCF incomplete : 0.442821E-06 -0.111249E-05 -0.336314E-05 + Pulay + GGA : 0.366972E-01 0.168098E-01 -0.185884E+00 + Van der Waals : -0.964651E-04 0.519466E-05 0.326896E-04 + ---------------------------------------------------------------- + Total forces( 207) : 0.196886E-03 -0.101795E-03 -0.296786E-02 + atom # 208 + Hellmann-Feynman : -0.177903E-01 -0.108232E+00 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321947E-04 -0.212635E-03 0.610757E-02 + Hartree pot. SCF incomplete : -0.356622E-06 0.346009E-06 0.350120E-05 + Pulay + GGA : 0.161598E-01 0.107081E+00 0.143014E+02 + Van der Waals : 0.982354E-04 0.504506E-03 -0.884644E-01 + ---------------------------------------------------------------- + Total forces( 208) : -0.150040E-02 -0.858397E-03 -0.614525E-02 + atom # 209 + Hellmann-Feynman : -0.665718E-01 -0.168467E+00 0.260381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190467E-04 0.275479E-04 0.179184E-02 + Hartree pot. SCF incomplete : 0.469939E-05 0.490884E-05 0.270771E-06 + Pulay + GGA : 0.660653E-01 0.168102E+00 -0.271844E+00 + Van der Waals : -0.278765E-03 0.172685E-03 0.245721E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.761570E-03 -0.160526E-03 -0.721390E-02 + atom # 210 + Hellmann-Feynman : -0.768856E-02 0.241667E-01 -0.191408E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703710E-03 0.311495E-03 -0.659560E-02 + Hartree pot. SCF incomplete : 0.419362E-07 0.590565E-05 -0.557303E-05 + Pulay + GGA : 0.817747E-02 -0.255581E-01 0.197568E+01 + Van der Waals : -0.156971E-03 0.199195E-03 -0.583247E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.371728E-03 -0.874839E-03 -0.332524E-02 + atom # 211 + Hellmann-Feynman : -0.554122E-02 0.333359E-02 0.193734E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249160E-05 -0.202881E-04 0.554035E-02 + Hartree pot. SCF incomplete : -0.970836E-07 0.307442E-06 0.221946E-05 + Pulay + GGA : 0.515145E-02 -0.311251E-02 -0.194399E+01 + Van der Waals : 0.590906E-04 -0.332769E-04 0.586343E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.328289E-03 0.167826E-03 0.575214E-01 + atom # 212 + Hellmann-Feynman : -0.565673E-01 0.327610E-01 0.142856E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205344E-03 -0.159411E-03 -0.295213E-02 + Hartree pot. SCF incomplete : 0.884561E-06 0.534010E-08 -0.638433E-06 + Pulay + GGA : 0.547031E-01 -0.316855E-01 -0.143531E+02 + Van der Waals : -0.597475E-04 0.343599E-04 0.884340E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.171776E-02 0.950482E-03 0.179354E-01 + atom # 213 + Hellmann-Feynman : 0.182175E+00 -0.105167E+00 -0.946556E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321485E-04 -0.179679E-04 0.632627E-04 + Hartree pot. SCF incomplete : 0.818158E-06 -0.404930E-06 -0.490359E-06 + Pulay + GGA : -0.182331E+00 0.105256E+00 0.937397E-01 + Van der Waals : -0.137378E-03 0.793961E-04 -0.230819E-05 + ---------------------------------------------------------------- + Total forces( 213) : -0.261289E-03 0.150234E-03 -0.855401E-03 + atom # 214 + Hellmann-Feynman : -0.505121E-01 0.522690E-01 -0.150732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228177E-05 0.420486E-05 -0.143399E-02 + Hartree pot. SCF incomplete : 0.214834E-07 0.245306E-07 -0.316446E-05 + Pulay + GGA : 0.482054E-01 -0.509657E-01 0.124978E+00 + Van der Waals : -0.221171E-06 -0.376035E-06 -0.348882E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.230458E-02 0.130719E-02 -0.306800E-01 + atom # 215 + Hellmann-Feynman : -0.254749E-01 0.146534E-01 -0.799456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351236E-05 -0.215273E-05 -0.267506E-03 + Hartree pot. SCF incomplete : 0.508947E-06 0.989240E-08 -0.588257E-05 + Pulay + GGA : 0.240607E-01 -0.138691E-01 0.780147E+00 + Van der Waals : 0.220462E-04 -0.137745E-04 -0.210863E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.138808E-02 0.768401E-03 -0.197928E-01 + atom # 216 + Hellmann-Feynman : 0.890604E-01 -0.514077E-01 0.520124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593513E-05 -0.264411E-05 0.116884E-03 + Hartree pot. SCF incomplete : -0.407351E-06 -0.171923E-06 0.278273E-05 + Pulay + GGA : -0.892558E-01 0.515224E-01 -0.521659E+00 + Van der Waals : -0.110545E-03 0.647042E-04 -0.340343E-03 + ---------------------------------------------------------------- + Total forces( 216) : -0.300426E-03 0.176532E-03 -0.175616E-02 + atom # 217 + Hellmann-Feynman : -0.129867E-01 0.424548E-02 0.452457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.934032E-05 0.101604E-04 0.213965E-03 + Hartree pot. SCF incomplete : 0.280166E-06 0.133224E-06 0.168556E-05 + Pulay + GGA : 0.131139E-01 -0.438551E-02 -0.453541E+00 + Van der Waals : 0.303856E-04 -0.267411E-04 -0.218375E-03 + ---------------------------------------------------------------- + Total forces( 217) : 0.148540E-03 -0.156471E-03 -0.108707E-02 + atom # 218 + Hellmann-Feynman : -0.113414E+00 0.654889E-01 -0.469914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.596900E-05 -0.315841E-05 -0.111729E-03 + Hartree pot. SCF incomplete : -0.422505E-06 -0.193485E-06 0.221413E-07 + Pulay + GGA : 0.113574E+00 -0.655798E-01 0.468987E+00 + Van der Waals : 0.527327E-04 -0.308735E-04 0.510228E-03 + ---------------------------------------------------------------- + Total forces( 218) : 0.218712E-03 -0.125055E-03 -0.528513E-03 + atom # 219 + Hellmann-Feynman : 0.231040E-01 -0.133959E-01 0.678283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476393E-05 0.524262E-05 0.362901E-03 + Hartree pot. SCF incomplete : 0.135179E-05 0.729806E-06 0.738169E-05 + Pulay + GGA : -0.230166E-01 0.133483E-01 -0.686808E+00 + Van der Waals : -0.629081E-04 0.410437E-04 0.211302E-03 + ---------------------------------------------------------------- + Total forces( 219) : 0.210737E-04 -0.600993E-06 -0.794315E-02 + atom # 220 + Hellmann-Feynman : 0.766771E-01 0.584398E-01 -0.520726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128638E-04 0.136918E-04 -0.257615E-03 + Hartree pot. SCF incomplete : -0.107948E-05 -0.999658E-06 0.445846E-05 + Pulay + GGA : -0.762819E-01 -0.580472E-01 0.518609E+00 + Van der Waals : -0.124456E-03 -0.657978E-04 0.283267E-03 + ---------------------------------------------------------------- + Total forces( 220) : 0.256797E-03 0.339504E-03 -0.208702E-02 + atom # 221 + Hellmann-Feynman : -0.353937E-01 0.204917E-01 0.133324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125543E-04 0.674891E-05 -0.177944E-03 + Hartree pot. SCF incomplete : -0.197744E-05 0.653382E-06 -0.442349E-05 + Pulay + GGA : 0.359864E-01 -0.208041E-01 -0.136487E+00 + Van der Waals : -0.683199E-04 0.236499E-04 -0.278968E-05 + ---------------------------------------------------------------- + Total forces( 221) : 0.509832E-03 -0.281344E-03 -0.334758E-02 + atom # 222 + Hellmann-Feynman : 0.384101E-02 -0.245550E-02 -0.143328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113979E-03 0.107543E-03 0.553215E-02 + Hartree pot. SCF incomplete : -0.259846E-05 0.238702E-05 0.481696E-05 + Pulay + GGA : -0.347508E-02 0.223228E-02 0.144102E+02 + Van der Waals : -0.696859E-04 0.454315E-04 -0.887200E-01 + ---------------------------------------------------------------- + Total forces( 222) : 0.179657E-03 -0.678613E-04 -0.583554E-02 + atom # 223 + Hellmann-Feynman : -0.383421E-01 -0.111243E+00 0.249252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837798E-04 -0.102510E-03 0.209671E-02 + Hartree pot. SCF incomplete : 0.125850E-04 -0.267409E-06 -0.234973E-07 + Pulay + GGA : 0.388337E-01 0.110824E+00 -0.260381E+00 + Van der Waals : -0.906619E-04 0.120208E-03 0.277589E-02 + ---------------------------------------------------------------- + Total forces( 223) : 0.329718E-03 -0.401245E-03 -0.625613E-02 + atom # 224 + Hellmann-Feynman : 0.406605E-01 -0.236381E-01 -0.176527E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515033E-03 0.306827E-03 -0.657940E-02 + Hartree pot. SCF incomplete : 0.646238E-05 -0.314843E-05 -0.623903E-05 + Pulay + GGA : -0.393986E-01 0.229159E-01 0.182631E+01 + Van der Waals : -0.310178E-03 0.179086E-03 -0.582718E-01 + ---------------------------------------------------------------- + Total forces( 224) : 0.443146E-03 -0.239530E-03 -0.381780E-02 + atom # 225 + Hellmann-Feynman : 0.200419E-04 -0.619594E-02 0.193736E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343570E-07 -0.158583E-04 0.554053E-02 + Hartree pot. SCF incomplete : -0.312101E-08 -0.876934E-07 0.165190E-05 + Pulay + GGA : -0.188922E-04 0.574406E-02 -0.194401E+01 + Van der Waals : 0.393187E-04 0.427025E-06 0.586327E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.404996E-04 -0.467401E-03 0.575232E-01 + atom # 226 + Hellmann-Feynman : -0.201440E+00 -0.116229E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142112E-03 0.409071E-04 -0.345249E-02 + Hartree pot. SCF incomplete : -0.997402E-06 0.159635E-06 -0.391393E-06 + Pulay + GGA : 0.195202E+00 0.112620E+00 -0.142549E+02 + Van der Waals : -0.645844E-04 0.964467E-05 0.884196E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.616114E-02 -0.355758E-02 0.148989E-01 + atom # 227 + Hellmann-Feynman : -0.211712E-04 0.210366E+00 -0.946467E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270536E-08 0.376527E-04 0.635533E-04 + Hartree pot. SCF incomplete : 0.165952E-08 0.714814E-06 -0.358572E-06 + Pulay + GGA : 0.211380E-04 -0.210544E+00 0.937296E-01 + Van der Waals : -0.322535E-06 -0.160120E-03 -0.232709E-05 + ---------------------------------------------------------------- + Total forces( 227) : -0.351380E-06 -0.299670E-03 -0.856186E-03 + atom # 228 + Hellmann-Feynman : 0.180796E-04 -0.373997E-04 -0.301286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115565E-08 -0.964031E-07 -0.140472E-02 + Hartree pot. SCF incomplete : -0.284828E-08 -0.109739E-06 -0.380645E-05 + Pulay + GGA : -0.169662E-04 -0.820891E-05 0.270661E+00 + Van der Waals : -0.183077E-06 0.162214E-06 -0.349827E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.926383E-06 -0.456525E-04 -0.355324E-01 + atom # 229 + Hellmann-Feynman : 0.382754E-01 0.220516E-01 -0.770155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475071E-05 -0.274597E-05 -0.292031E-03 + Hartree pot. SCF incomplete : 0.280004E-06 0.147530E-06 -0.535398E-05 + Pulay + GGA : -0.383142E-01 -0.221071E-01 0.753987E+00 + Van der Waals : 0.198801E-05 0.454646E-06 -0.228709E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.413000E-04 -0.576134E-04 -0.166942E-01 + atom # 230 + Hellmann-Feynman : -0.799715E-06 0.102773E+00 0.520182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354304E-08 0.601764E-05 0.116336E-03 + Hartree pot. SCF incomplete : -0.168594E-07 -0.900250E-06 0.224983E-05 + Pulay + GGA : 0.115245E-05 -0.102995E+00 -0.521721E+00 + Van der Waals : -0.396349E-07 -0.125738E-03 -0.333940E-03 + ---------------------------------------------------------------- + Total forces( 230) : 0.292698E-06 -0.343450E-03 -0.175418E-02 + atom # 231 + Hellmann-Feynman : 0.104345E-05 0.216525E-05 0.491217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225216E-08 0.499903E-06 0.229041E-03 + Hartree pot. SCF incomplete : -0.713580E-08 -0.239211E-06 0.226611E-05 + Pulay + GGA : -0.276045E-06 -0.757929E-06 -0.492524E+00 + Van der Waals : -0.135564E-06 -0.130702E-06 -0.238458E-03 + ---------------------------------------------------------------- + Total forces( 231) : 0.622449E-06 0.153731E-05 -0.131441E-02 + atom # 232 + Hellmann-Feynman : 0.119377E+00 0.689402E-01 -0.439285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.905779E-06 -0.760821E-06 -0.106084E-03 + Hartree pot. SCF incomplete : 0.194723E-06 -0.391344E-06 -0.851911E-06 + Pulay + GGA : -0.119555E+00 -0.690390E-01 0.437766E+00 + Van der Waals : -0.142669E-03 -0.821028E-04 0.372278E-03 + ---------------------------------------------------------------- + Total forces( 232) : -0.321461E-03 -0.182037E-03 -0.125294E-02 + atom # 233 + Hellmann-Feynman : -0.771000E-05 0.266952E-01 0.678286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485142E-08 -0.399784E-05 0.362228E-03 + Hartree pot. SCF incomplete : -0.856298E-07 0.351848E-05 0.654647E-05 + Pulay + GGA : 0.497909E-05 -0.265773E-01 -0.686810E+00 + Van der Waals : 0.123136E-05 -0.546264E-04 0.212373E-03 + ---------------------------------------------------------------- + Total forces( 233) : -0.159003E-05 0.628021E-04 -0.794255E-02 + atom # 234 + Hellmann-Feynman : -0.759339E-05 -0.128665E-04 -0.562697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722942E-08 -0.167153E-06 -0.249523E-03 + Hartree pot. SCF incomplete : 0.172196E-07 -0.817937E-06 0.499262E-05 + Pulay + GGA : 0.675781E-05 0.144805E-04 0.561195E+00 + Van der Waals : -0.108228E-06 0.637801E-05 0.382128E-03 + ---------------------------------------------------------------- + Total forces( 234) : -0.933819E-06 0.700697E-05 -0.136396E-02 + atom # 235 + Hellmann-Feynman : 0.165579E+00 0.956580E-01 0.156033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221928E-04 0.126119E-04 -0.121699E-03 + Hartree pot. SCF incomplete : -0.158862E-06 0.241614E-06 -0.772659E-06 + Pulay + GGA : -0.165645E+00 -0.956999E-01 -0.160779E+00 + Van der Waals : -0.135614E-03 -0.566181E-04 0.240390E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.179194E-03 -0.856072E-04 -0.484471E-02 + atom # 236 + Hellmann-Feynman : -0.574363E-04 0.441595E-02 -0.143327E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.774076E-06 -0.908352E-04 0.553011E-02 + Hartree pot. SCF incomplete : 0.459486E-07 -0.438813E-06 -0.127780E-06 + Pulay + GGA : 0.410849E-04 -0.397054E-02 0.144101E+02 + Van der Waals : 0.192097E-04 -0.114663E-03 -0.887331E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.213016E-05 0.239470E-03 -0.582964E-02 + atom # 237 + Hellmann-Feynman : 0.145671E-04 -0.177199E-03 0.201087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105051E-06 0.322869E-05 0.192932E-02 + Hartree pot. SCF incomplete : -0.600941E-07 0.393318E-05 0.313577E-06 + Pulay + GGA : -0.175817E-04 0.180704E-03 -0.212970E+00 + Van der Waals : 0.133535E-07 0.143495E-04 0.294513E-02 + ---------------------------------------------------------------- + Total forces( 237) : -0.316643E-05 0.250167E-04 -0.700882E-02 + atom # 238 + Hellmann-Feynman : 0.672005E-01 0.385577E-01 -0.188085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.740962E-04 0.582460E-04 -0.647464E-02 + Hartree pot. SCF incomplete : -0.648371E-06 0.381086E-05 0.403074E-05 + Pulay + GGA : -0.666110E-01 -0.382753E-01 0.194155E+01 + Van der Waals : -0.199488E-03 -0.567391E-04 -0.581759E-01 + ---------------------------------------------------------------- + Total forces( 238) : 0.463418E-03 0.287721E-03 -0.395485E-02 + atom # 239 + Hellmann-Feynman : 0.141714E-01 -0.245391E-01 0.192786E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136450E-03 -0.192449E-03 0.532953E-02 + Hartree pot. SCF incomplete : -0.156358E-06 -0.467224E-06 0.198791E-05 + Pulay + GGA : -0.136676E-01 0.240396E-01 -0.193597E+01 + Van der Waals : 0.303134E-04 -0.133420E-04 0.586006E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.397496E-03 -0.705807E-03 0.558172E-01 + atom # 240 + Hellmann-Feynman : -0.110691E-04 -0.651614E-01 0.142855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101806E-08 0.196085E-03 -0.295240E-02 + Hartree pot. SCF incomplete : 0.713286E-08 0.726970E-06 -0.878201E-06 + Pulay + GGA : 0.111616E-04 0.630085E-01 -0.143530E+02 + Van der Waals : -0.387990E-04 -0.517135E-06 0.884361E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.387004E-04 -0.195656E-02 0.179330E-01 + atom # 241 + Hellmann-Feynman : -0.594457E-01 -0.502763E-01 -0.947502E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345960E-06 -0.739989E-05 0.604749E-04 + Hartree pot. SCF incomplete : 0.130247E-07 -0.482408E-06 -0.896325E-06 + Pulay + GGA : 0.596119E-01 0.503984E-01 0.936923E-01 + Van der Waals : 0.498414E-04 0.505989E-04 -0.344859E-04 + ---------------------------------------------------------------- + Total forces( 241) : 0.215781E-03 0.164831E-03 -0.103285E-02 + atom # 242 + Hellmann-Feynman : 0.199587E-01 -0.698552E-01 -0.150653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.491416E-05 -0.320890E-06 -0.143395E-02 + Hartree pot. SCF incomplete : -0.514424E-06 -0.442544E-06 -0.242472E-05 + Pulay + GGA : -0.199488E-01 0.671441E-01 0.124901E+00 + Van der Waals : -0.108505E-05 0.282264E-06 -0.349009E-02 + ---------------------------------------------------------------- + Total forces( 242) : 0.131490E-04 -0.271159E-02 -0.306781E-01 + atom # 243 + Hellmann-Feynman : 0.716508E-05 -0.293613E-01 -0.799434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.772633E-09 0.446717E-05 -0.267580E-03 + Hartree pot. SCF incomplete : -0.796186E-09 0.868163E-06 -0.581442E-05 + Pulay + GGA : -0.612292E-05 0.276976E-01 0.780129E+00 + Van der Waals : -0.692522E-07 0.264429E-04 -0.212268E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.972879E-06 -0.163194E-02 -0.197903E-01 + atom # 244 + Hellmann-Feynman : -0.590326E-02 -0.465629E-01 0.537768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165017E-04 -0.105171E-04 0.831037E-04 + Hartree pot. SCF incomplete : -0.425567E-06 0.109202E-06 0.168981E-05 + Pulay + GGA : 0.631374E-02 0.469636E-01 -0.538841E+00 + Van der Waals : -0.325998E-04 -0.460249E-04 -0.419387E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.393951E-03 0.344333E-03 -0.140821E-02 + atom # 245 + Hellmann-Feynman : -0.289402E-02 -0.134118E-01 0.452444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.384891E-05 -0.122950E-04 0.213763E-03 + Hartree pot. SCF incomplete : 0.964952E-07 -0.714345E-06 0.153138E-05 + Pulay + GGA : 0.283948E-02 0.135939E-01 -0.453531E+00 + Van der Waals : -0.901452E-05 0.374314E-04 -0.217114E-03 + ---------------------------------------------------------------- + Total forces( 245) : -0.596161E-04 0.206494E-03 -0.108921E-02 + atom # 246 + Hellmann-Feynman : 0.832136E-05 -0.130989E+00 -0.469893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623056E-08 0.645567E-05 -0.112621E-03 + Hartree pot. SCF incomplete : -0.610112E-09 -0.494696E-06 -0.475650E-06 + Pulay + GGA : -0.911040E-05 0.131175E+00 0.468967E+00 + Van der Waals : 0.212655E-06 0.599760E-04 0.512573E-03 + ---------------------------------------------------------------- + Total forces( 246) : -0.570757E-06 0.252194E-03 -0.526607E-03 + atom # 247 + Hellmann-Feynman : -0.131949E+00 -0.469124E-02 0.610710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142814E-04 -0.178037E-04 0.252657E-03 + Hartree pot. SCF incomplete : 0.728870E-06 0.302836E-05 0.840030E-05 + Pulay + GGA : 0.132741E+00 0.528127E-02 -0.617032E+00 + Van der Waals : 0.960878E-04 -0.160581E-03 0.360636E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.873777E-03 0.414666E-03 -0.570045E-02 + atom # 248 + Hellmann-Feynman : 0.888782E-01 0.371902E-01 -0.520762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531768E-05 -0.191141E-04 -0.259105E-03 + Hartree pot. SCF incomplete : 0.444918E-07 -0.123700E-05 0.572843E-05 + Pulay + GGA : -0.883547E-01 -0.370328E-01 0.518638E+00 + Van der Waals : -0.110049E-03 -0.716483E-04 0.295332E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.418854E-03 0.654550E-04 -0.208226E-02 + atom # 249 + Hellmann-Feynman : -0.242288E-05 -0.408827E-01 0.133309E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323476E-08 -0.152444E-04 -0.179913E-03 + Hartree pot. SCF incomplete : -0.397918E-08 -0.159347E-05 0.203638E-05 + Pulay + GGA : 0.131075E-05 0.415785E-01 -0.136482E+00 + Van der Waals : 0.406668E-06 -0.663382E-04 0.418765E-05 + ---------------------------------------------------------------- + Total forces( 249) : -0.712683E-06 0.612686E-03 -0.334626E-02 + atom # 250 + Hellmann-Feynman : -0.102544E+00 0.387449E-01 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206923E-03 0.194386E-03 0.610009E-02 + Hartree pot. SCF incomplete : 0.133059E-05 -0.572098E-06 -0.337930E-05 + Pulay + GGA : 0.100720E+00 -0.395443E-01 0.143015E+02 + Van der Waals : 0.523827E-03 -0.228956E-03 -0.885033E-01 + ---------------------------------------------------------------- + Total forces( 250) : -0.150551E-02 -0.834493E-03 -0.614388E-02 + atom # 251 + Hellmann-Feynman : -0.115569E+00 0.223807E-01 0.249234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134426E-03 -0.184722E-04 0.209495E-02 + Hartree pot. SCF incomplete : 0.163506E-05 0.668563E-05 -0.718087E-06 + Pulay + GGA : 0.115468E+00 -0.216925E-01 -0.260385E+00 + Van der Waals : 0.506664E-04 -0.141784E-03 0.277725E-02 + ---------------------------------------------------------------- + Total forces( 251) : -0.183075E-03 0.534646E-03 -0.627926E-02 + atom # 252 + Hellmann-Feynman : 0.774238E-04 0.468241E-01 -0.176536E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778523E-06 -0.572765E-03 -0.657843E-02 + Hartree pot. SCF incomplete : -0.205865E-07 0.269936E-05 0.170399E-05 + Pulay + GGA : -0.336755E-04 -0.454045E-01 0.182638E+01 + Van der Waals : -0.427357E-04 -0.302611E-03 -0.582560E-01 + ---------------------------------------------------------------- + Total forces( 252) : 0.177053E-05 0.546938E-03 -0.381714E-02 + atom # 253 + Hellmann-Feynman : 0.902252E-06 -0.583351E-01 0.200090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122941E-07 -0.150063E-03 0.538244E-02 + Hartree pot. SCF incomplete : -0.287077E-08 0.735474E-07 0.425260E-05 + Pulay + GGA : -0.140923E-05 0.559362E-01 -0.200651E+01 + Van der Waals : 0.401695E-04 -0.329285E-05 0.586176E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.396474E-04 -0.255223E-02 0.583955E-01 + atom # 254 + Hellmann-Feynman : -0.166511E+00 0.824528E-02 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357654E-03 -0.759551E-04 -0.272749E-02 + Hartree pot. SCF incomplete : -0.509166E-06 -0.194464E-06 -0.886912E-06 + Pulay + GGA : 0.160988E+00 -0.735861E-02 -0.142998E+02 + Van der Waals : -0.692039E-04 0.170227E-04 0.884521E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.523490E-02 0.827539E-03 0.150161E-01 + atom # 255 + Hellmann-Feynman : -0.624707E-05 -0.735860E-01 -0.138147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160322E-07 -0.112491E-04 0.525638E-04 + Hartree pot. SCF incomplete : -0.224636E-08 0.390093E-08 -0.508567E-06 + Pulay + GGA : 0.769221E-05 0.739744E-01 0.137612E+00 + Van der Waals : 0.388611E-07 0.628818E-04 0.570456E-04 + ---------------------------------------------------------------- + Total forces( 255) : 0.146573E-05 0.440070E-03 -0.426086E-03 + atom # 256 + Hellmann-Feynman : -0.311862E-05 0.352815E-01 -0.191568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568464E-08 0.564600E-07 -0.140474E-02 + Hartree pot. SCF incomplete : -0.357425E-08 0.111258E-05 -0.238811E-05 + Pulay + GGA : 0.250658E-05 -0.328029E-01 0.164669E+00 + Van der Waals : -0.146563E-07 -0.233532E-05 -0.348999E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.624585E-06 0.247745E-02 -0.317959E-01 + atom # 257 + Hellmann-Feynman : 0.726275E-02 -0.295295E-01 -0.675646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391607E-05 0.283547E-05 -0.285746E-03 + Hartree pot. SCF incomplete : 0.246471E-06 0.118545E-06 -0.520026E-05 + Pulay + GGA : -0.697999E-02 0.280564E-01 0.660850E+00 + Van der Waals : 0.481806E-05 -0.260669E-04 -0.272833E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.283906E-03 -0.149626E-02 -0.153597E-01 + atom # 258 + Hellmann-Feynman : 0.221156E-05 -0.619500E-01 0.410893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133781E-08 -0.152522E-04 0.516313E-04 + Hartree pot. SCF incomplete : 0.216971E-07 0.222629E-06 0.157008E-05 + Pulay + GGA : -0.266968E-05 0.619965E-01 -0.410920E+00 + Van der Waals : 0.536708E-07 -0.102274E-04 -0.296016E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.381416E-06 0.212552E-04 -0.269243E-03 + atom # 259 + Hellmann-Feynman : 0.965759E-05 0.346091E-01 0.446184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287296E-07 0.154867E-04 0.210676E-03 + Hartree pot. SCF incomplete : -0.907903E-08 -0.846430E-07 0.136381E-05 + Pulay + GGA : -0.697604E-05 -0.348535E-01 -0.447285E+00 + Van der Waals : -0.104998E-06 -0.138366E-03 -0.214281E-03 + ---------------------------------------------------------------- + Total forces( 259) : 0.253874E-05 -0.367394E-03 -0.110295E-02 + atom # 260 + Hellmann-Feynman : 0.624866E-01 -0.360362E-01 -0.412222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455721E-05 -0.408472E-05 -0.119355E-03 + Hartree pot. SCF incomplete : 0.216683E-06 0.826977E-07 0.122300E-06 + Pulay + GGA : -0.627132E-01 0.362856E-01 0.411290E+00 + Van der Waals : -0.308681E-04 0.956554E-05 0.366449E-03 + ---------------------------------------------------------------- + Total forces( 260) : -0.252698E-03 0.254927E-03 -0.684741E-03 + atom # 261 + Hellmann-Feynman : -0.120375E-04 -0.316773E-02 0.592441E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292210E-08 -0.957854E-06 0.388263E-03 + Hartree pot. SCF incomplete : -0.538913E-08 -0.301671E-05 0.729276E-05 + Pulay + GGA : 0.849996E-05 0.362652E-02 -0.599275E+00 + Van der Waals : -0.305470E-06 -0.106266E-03 0.253921E-03 + ---------------------------------------------------------------- + Total forces( 261) : -0.385131E-05 0.348550E-03 -0.618362E-02 + atom # 262 + Hellmann-Feynman : 0.111258E-04 -0.459362E-01 -0.452668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820142E-08 -0.154897E-04 -0.306452E-03 + Hartree pot. SCF incomplete : -0.144505E-07 -0.300308E-06 0.412219E-05 + Pulay + GGA : -0.112464E-04 0.460299E-01 0.452278E+00 + Van der Waals : 0.190152E-06 -0.155278E-03 0.234703E-03 + ---------------------------------------------------------------- + Total forces( 262) : 0.632715E-07 -0.773837E-04 -0.457474E-03 + atom # 263 + Hellmann-Feynman : 0.329298E-01 -0.229042E-01 0.183083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.624707E-05 -0.191956E-04 -0.192236E-03 + Hartree pot. SCF incomplete : -0.148377E-06 0.145889E-05 0.384677E-05 + Pulay + GGA : -0.329647E-01 0.232674E-01 -0.185897E+00 + Van der Waals : 0.426144E-04 -0.101626E-03 0.309017E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.131701E-05 0.243908E-03 -0.297124E-02 + atom # 264 + Hellmann-Feynman : -0.367467E-04 -0.143063E+00 -0.143063E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234462E-06 -0.303055E-03 0.592077E-02 + Hartree pot. SCF incomplete : 0.617730E-07 0.851053E-06 -0.263473E-05 + Pulay + GGA : -0.108327E-04 0.143130E+00 0.143830E+02 + Van der Waals : 0.525436E-04 -0.779582E-04 -0.885690E-01 + ---------------------------------------------------------------- + Total forces( 264) : 0.526049E-05 -0.313266E-03 -0.599616E-02 + atom # 265 + Hellmann-Feynman : -0.623259E-05 -0.194374E-01 0.186673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117594E-06 0.564356E-04 0.201942E-02 + Hartree pot. SCF incomplete : -0.193653E-07 0.132124E-06 -0.347437E-05 + Pulay + GGA : 0.209730E-05 0.205004E-01 -0.196592E+00 + Van der Waals : 0.848125E-06 -0.169482E-03 0.298130E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.342412E-05 0.950147E-03 -0.492221E-02 + atom # 266 + Hellmann-Feynman : -0.171383E-01 -0.189074E-01 -0.191420E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919935E-04 -0.737957E-03 -0.658829E-02 + Hartree pot. SCF incomplete : -0.807577E-06 -0.209227E-05 0.215812E-05 + Pulay + GGA : 0.181569E-01 0.199839E-01 0.197575E+01 + Van der Waals : -0.127459E-03 -0.171037E-03 -0.582841E-01 + ---------------------------------------------------------------- + Total forces( 266) : 0.982322E-03 0.165422E-03 -0.331702E-02 + atom # 267 + Hellmann-Feynman : -0.112478E-01 -0.636664E-02 0.182749E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143238E-03 -0.101375E-03 0.545664E-02 + Hartree pot. SCF incomplete : 0.479256E-06 0.518727E-06 0.241011E-05 + Pulay + GGA : 0.118073E-01 0.668643E-02 -0.183673E+01 + Van der Waals : 0.424016E-04 -0.214425E-04 0.586143E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.459104E-03 0.197496E-03 0.548386E-01 + atom # 268 + Hellmann-Feynman : 0.169511E-05 -0.360356E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200017E-07 -0.285439E-03 -0.302369E-02 + Hartree pot. SCF incomplete : 0.151560E-07 -0.963759E-06 0.610308E-06 + Pulay + GGA : -0.200249E-05 0.354792E-01 -0.145113E+02 + Van der Waals : -0.358249E-04 0.320400E-04 0.884346E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.361372E-04 -0.810767E-03 0.247050E-01 + atom # 269 + Hellmann-Feynman : 0.293480E-02 0.170438E-02 -0.114321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.840917E-05 0.528887E-05 0.681801E-04 + Hartree pot. SCF incomplete : -0.368916E-06 -0.662901E-07 0.156582E-06 + Pulay + GGA : -0.301585E-02 -0.175432E-02 0.113430E+00 + Van der Waals : -0.251323E-04 -0.134448E-04 -0.289353E-04 + ---------------------------------------------------------------- + Total forces( 269) : -0.981421E-04 -0.581579E-04 -0.851685E-03 + atom # 270 + Hellmann-Feynman : 0.413180E-01 -0.301795E-01 -0.241547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100519E-04 -0.173536E-04 -0.140996E-02 + Hartree pot. SCF incomplete : 0.198827E-06 0.534048E-07 -0.296506E-05 + Pulay + GGA : -0.389202E-01 0.289858E-01 0.212349E+00 + Van der Waals : -0.554899E-05 -0.613816E-05 -0.348445E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.238237E-02 -0.121714E-02 -0.340948E-01 + atom # 271 + Hellmann-Feynman : 0.213744E-05 -0.627583E-01 -0.655086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832726E-08 -0.985963E-06 -0.298226E-03 + Hartree pot. SCF incomplete : -0.114896E-07 -0.765308E-06 -0.513729E-05 + Pulay + GGA : -0.243192E-05 0.617085E-01 0.641266E+00 + Van der Waals : -0.591306E-07 -0.101539E-04 -0.221273E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.373432E-06 -0.106171E-02 -0.143441E-01 + atom # 272 + Hellmann-Feynman : -0.863535E-01 -0.498354E-01 0.422661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711701E-05 -0.466925E-05 0.602745E-04 + Hartree pot. SCF incomplete : -0.834974E-07 0.730265E-06 0.251317E-05 + Pulay + GGA : 0.864950E-01 0.499189E-01 -0.422528E+00 + Van der Waals : 0.424449E-04 0.265696E-04 -0.339086E-03 + ---------------------------------------------------------------- + Total forces( 272) : 0.176733E-03 0.106102E-03 -0.143905E-03 + atom # 273 + Hellmann-Feynman : 0.696522E-02 -0.483552E-01 0.461565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561444E-05 -0.191489E-04 0.198328E-03 + Hartree pot. SCF incomplete : -0.224055E-07 0.227989E-06 0.134738E-05 + Pulay + GGA : -0.696433E-02 0.486557E-01 -0.462343E+00 + Van der Waals : -0.372107E-04 0.242714E-04 -0.221039E-03 + ---------------------------------------------------------------- + Total forces( 273) : -0.419648E-04 0.305847E-03 -0.799687E-03 + atom # 274 + Hellmann-Feynman : -0.192616E-04 -0.225785E-01 -0.381965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271223E-08 0.162246E-04 -0.125256E-03 + Hartree pot. SCF incomplete : -0.103960E-07 0.753146E-06 -0.364097E-06 + Pulay + GGA : 0.190327E-04 0.226624E-01 0.381812E+00 + Van der Waals : 0.759831E-07 -0.629913E-04 0.346874E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.165983E-06 0.378812E-04 0.680269E-04 + atom # 275 + Hellmann-Feynman : 0.476131E-03 0.256431E-03 0.635158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102857E-04 0.785431E-05 0.386461E-03 + Hartree pot. SCF incomplete : 0.197081E-05 -0.553645E-05 0.307927E-05 + Pulay + GGA : -0.651714E-03 -0.335474E-03 -0.642183E+00 + Van der Waals : -0.455619E-04 -0.169094E-04 0.286301E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.208889E-03 -0.936344E-04 -0.634874E-02 + atom # 276 + Hellmann-Feynman : 0.908987E-02 -0.291729E-01 -0.409965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.569293E-05 0.625524E-05 -0.247797E-03 + Hartree pot. SCF incomplete : -0.411558E-06 0.225738E-05 0.623686E-05 + Pulay + GGA : -0.900005E-02 0.291827E-01 0.409459E+00 + Van der Waals : -0.704052E-04 -0.647841E-04 0.206763E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.133169E-04 -0.464005E-04 -0.541496E-03 + atom # 277 + Hellmann-Feynman : -0.456014E-07 -0.302585E-01 0.104328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223303E-08 0.188766E-04 -0.155355E-03 + Hartree pot. SCF incomplete : -0.248566E-07 0.339946E-06 0.125674E-05 + Pulay + GGA : -0.175337E-05 0.303407E-01 -0.107178E+00 + Van der Waals : 0.147046E-07 -0.204540E-04 0.126539E-03 + ---------------------------------------------------------------- + Total forces( 277) : -0.180689E-05 0.810331E-04 -0.287751E-02 + atom # 278 + Hellmann-Feynman : -0.677265E-01 -0.392234E-01 -0.144660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485976E-03 -0.242131E-03 0.550620E-02 + Hartree pot. SCF incomplete : 0.781583E-06 -0.224578E-08 -0.724016E-07 + Pulay + GGA : 0.670313E-01 0.388784E-01 0.145444E+02 + Van der Waals : 0.347421E-03 0.120719E-03 -0.884810E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.832969E-03 -0.466394E-03 -0.456395E-02 + atom # 279 + Hellmann-Feynman : -0.687792E-01 -0.462652E-01 0.244229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431818E-04 0.285877E-04 0.206332E-02 + Hartree pot. SCF incomplete : 0.191885E-05 -0.650336E-05 -0.290645E-05 + Pulay + GGA : 0.686366E-01 0.465185E-01 -0.255296E+00 + Van der Waals : 0.110717E-03 0.406736E-04 0.268754E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.731148E-04 0.316124E-03 -0.631910E-02 + atom # 280 + Hellmann-Feynman : 0.635082E-04 -0.251998E-01 -0.179818E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552179E-06 -0.183516E-03 -0.653040E-02 + Hartree pot. SCF incomplete : 0.247598E-07 -0.157574E-05 0.360034E-05 + Pulay + GGA : -0.285255E-04 0.256696E-01 0.185934E+01 + Van der Waals : -0.326452E-04 0.231519E-03 -0.581660E-01 + ---------------------------------------------------------------- + Total forces( 280) : 0.291448E-05 0.516202E-03 -0.353251E-02 + atom # 281 + Hellmann-Feynman : -0.506530E-01 0.294226E-01 0.200091E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113893E-03 0.469405E-04 0.538246E-02 + Hartree pot. SCF incomplete : 0.144293E-06 0.145333E-06 0.430027E-05 + Pulay + GGA : 0.485774E-01 -0.282284E-01 -0.200653E+01 + Van der Waals : 0.582010E-04 -0.325889E-04 0.586202E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.213109E-02 0.120870E-02 0.583953E-01 + atom # 282 + Hellmann-Feynman : -0.313127E-01 0.181487E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211832E-03 0.811970E-04 -0.302349E-02 + Hartree pot. SCF incomplete : -0.791320E-06 -0.131168E-06 0.712946E-06 + Pulay + GGA : 0.308285E-01 -0.178711E-01 -0.145113E+02 + Van der Waals : -0.260979E-04 0.151803E-04 0.884332E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.722952E-03 0.373925E-03 0.247033E-01 + atom # 283 + Hellmann-Feynman : -0.637174E-01 0.368151E-01 -0.138191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101982E-04 0.664174E-05 0.531483E-04 + Hartree pot. SCF incomplete : -0.240583E-06 0.634512E-07 -0.203632E-06 + Pulay + GGA : 0.640577E-01 -0.370111E-01 0.137652E+00 + Van der Waals : 0.517623E-04 -0.311698E-04 0.585311E-04 + ---------------------------------------------------------------- + Total forces( 283) : 0.381532E-03 -0.220411E-03 -0.427854E-03 + atom # 284 + Hellmann-Feynman : -0.546471E-02 0.509286E-01 -0.241493E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199077E-04 -0.184642E-06 -0.140987E-02 + Hartree pot. SCF incomplete : 0.726865E-07 0.597953E-06 -0.366276E-05 + Pulay + GGA : 0.566645E-02 -0.483165E-01 0.212296E+00 + Van der Waals : -0.837752E-05 -0.223060E-05 -0.348482E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.173530E-03 0.261027E-02 -0.340946E-01 + atom # 285 + Hellmann-Feynman : -0.543457E-01 0.313692E-01 -0.655062E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603787E-06 0.384890E-06 -0.298305E-03 + Hartree pot. SCF incomplete : -0.152453E-06 -0.159685E-06 -0.497641E-05 + Pulay + GGA : 0.534635E-01 -0.308901E-01 0.641243E+00 + Van der Waals : -0.931532E-05 0.426923E-05 -0.220404E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.892307E-03 0.483593E-03 -0.143419E-01 + atom # 286 + Hellmann-Feynman : -0.536840E-01 0.310285E-01 0.410915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129066E-04 0.764610E-05 0.522076E-04 + Hartree pot. SCF incomplete : -0.580065E-07 -0.374369E-06 0.195008E-05 + Pulay + GGA : 0.537222E-01 -0.310459E-01 -0.410945E+00 + Van der Waals : -0.935184E-05 0.281510E-05 -0.294422E-03 + ---------------------------------------------------------------- + Total forces( 286) : 0.158378E-04 -0.729503E-05 -0.269387E-03 + atom # 287 + Hellmann-Feynman : -0.383685E-01 0.302130E-01 0.461594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195467E-04 0.542008E-05 0.198396E-03 + Hartree pot. SCF incomplete : -0.104276E-07 0.742157E-06 0.144959E-05 + Pulay + GGA : 0.386315E-01 -0.303658E-01 -0.462372E+00 + Van der Waals : 0.906779E-06 -0.426345E-04 -0.222048E-03 + ---------------------------------------------------------------- + Total forces( 287) : 0.244397E-03 -0.189332E-03 -0.800143E-03 + atom # 288 + Hellmann-Feynman : -0.195587E-01 0.113229E-01 -0.381984E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145176E-04 -0.839749E-05 -0.125176E-03 + Hartree pot. SCF incomplete : 0.907465E-07 0.270119E-06 -0.145985E-06 + Pulay + GGA : 0.196309E-01 -0.113621E-01 0.381832E+00 + Van der Waals : -0.552562E-04 0.293744E-04 0.347006E-03 + ---------------------------------------------------------------- + Total forces( 288) : 0.315073E-04 -0.178737E-04 0.696878E-04 + atom # 289 + Hellmann-Feynman : -0.271148E-02 0.155493E-02 0.592460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320383E-05 0.135959E-05 0.387428E-03 + Hartree pot. SCF incomplete : -0.469539E-05 0.137185E-05 0.131930E-04 + Pulay + GGA : 0.308233E-02 -0.173278E-02 -0.599305E+00 + Van der Waals : -0.823008E-04 0.312707E-04 0.267013E-03 + ---------------------------------------------------------------- + Total forces( 289) : 0.280652E-03 -0.143842E-03 -0.617739E-02 + atom # 290 + Hellmann-Feynman : -0.207476E-01 0.225107E-01 -0.409967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345888E-05 -0.994987E-05 -0.247857E-03 + Hartree pot. SCF incomplete : 0.155746E-05 -0.100589E-06 0.377839E-05 + Pulay + GGA : 0.207934E-01 -0.224288E-01 0.409461E+00 + Van der Waals : -0.900841E-04 -0.264187E-04 0.207943E-03 + ---------------------------------------------------------------- + Total forces( 290) : -0.392084E-04 0.454328E-04 -0.542920E-03 + atom # 291 + Hellmann-Feynman : -0.262630E-01 0.151370E-01 0.104298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162611E-04 -0.102303E-04 -0.155571E-03 + Hartree pot. SCF incomplete : 0.278123E-05 -0.265674E-05 -0.503564E-05 + Pulay + GGA : 0.263207E-01 -0.151481E-01 -0.107142E+00 + Van der Waals : -0.195384E-04 0.318396E-05 0.131952E-03 + ---------------------------------------------------------------- + Total forces( 291) : 0.571884E-04 -0.207853E-04 -0.287294E-02 + atom # 292 + Hellmann-Feynman : -0.123866E+00 0.713868E-01 -0.143064E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298737E-03 0.210779E-03 0.591624E-02 + Hartree pot. SCF incomplete : 0.623053E-06 -0.523894E-06 0.380917E-05 + Pulay + GGA : 0.123874E+00 -0.714117E-01 0.143830E+02 + Van der Waals : 0.100264E-04 0.459734E-05 -0.885372E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.280726E-03 0.189954E-03 -0.599901E-02 + atom # 293 + Hellmann-Feynman : -0.743361E-01 -0.365158E-01 0.244212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109738E-05 -0.486825E-04 0.206244E-02 + Hartree pot. SCF incomplete : -0.514704E-05 0.562089E-05 -0.154508E-05 + Pulay + GGA : 0.744579E-01 0.362999E-01 -0.255277E+00 + Van der Waals : 0.916384E-04 0.888707E-04 0.268980E-02 + ---------------------------------------------------------------- + Total forces( 293) : 0.207116E-03 -0.170065E-03 -0.631446E-02 + atom # 294 + Hellmann-Feynman : -0.215364E-01 0.122694E-01 -0.179820E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175480E-03 0.118576E-03 -0.653005E-02 + Hartree pot. SCF incomplete : -0.162299E-05 0.289341E-06 0.161777E-05 + Pulay + GGA : 0.219848E-01 -0.125380E-01 0.185939E+01 + Van der Waals : 0.146004E-03 -0.615678E-04 -0.581906E-01 + ---------------------------------------------------------------- + Total forces( 294) : 0.417290E-03 -0.211331E-03 -0.353175E-02 + atom # 295 + Hellmann-Feynman : -0.284291E-01 0.243389E-03 0.192794E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823898E-04 0.186060E-03 0.532930E-02 + Hartree pot. SCF incomplete : -0.137889E-06 0.410179E-06 0.297909E-05 + Pulay + GGA : 0.277500E-01 -0.434441E-03 -0.193605E+01 + Van der Waals : 0.536919E-04 -0.183419E-04 0.586040E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.707980E-03 -0.229242E-04 0.558257E-01 + atom # 296 + Hellmann-Feynman : -0.761894E-01 -0.148117E+00 0.142290E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148502E-03 0.286205E-03 -0.272757E-02 + Hartree pot. SCF incomplete : -0.299422E-06 -0.440151E-06 -0.618065E-06 + Pulay + GGA : 0.741942E-01 0.142889E+00 -0.142998E+02 + Van der Waals : -0.576667E-04 -0.258167E-05 0.884496E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.190474E-02 -0.494448E-02 0.150129E-01 + atom # 297 + Hellmann-Feynman : -0.137876E-01 0.766306E-01 -0.947029E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700921E-05 0.484110E-05 0.610918E-04 + Hartree pot. SCF incomplete : -0.416534E-06 0.126853E-06 -0.948947E-06 + Pulay + GGA : 0.138137E-01 -0.768350E-01 0.936440E-01 + Van der Waals : 0.170226E-04 -0.705790E-04 -0.328418E-04 + ---------------------------------------------------------------- + Total forces( 297) : 0.357619E-04 -0.269962E-03 -0.103153E-02 + atom # 298 + Hellmann-Feynman : 0.305782E-01 -0.176569E-01 -0.191535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404116E-07 -0.184649E-06 -0.140484E-02 + Hartree pot. SCF incomplete : 0.616620E-06 -0.242747E-06 -0.296187E-05 + Pulay + GGA : -0.283930E-01 0.163512E-01 0.164637E+00 + Van der Waals : -0.224113E-05 0.188214E-05 -0.348917E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.218365E-02 -0.130429E-02 -0.317947E-01 + atom # 299 + Hellmann-Feynman : -0.218999E-01 0.210194E-01 -0.675677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.661630E-06 -0.469432E-05 -0.285751E-03 + Hartree pot. SCF incomplete : -0.249571E-06 0.981208E-07 -0.532847E-05 + Pulay + GGA : 0.207949E-01 -0.200861E-01 0.660881E+00 + Van der Waals : -0.211522E-04 0.168204E-04 -0.272424E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.112573E-02 0.945577E-03 -0.153596E-01 + atom # 300 + Hellmann-Feynman : -0.373114E-01 0.283644E-01 0.537771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162094E-04 -0.904971E-05 0.846310E-04 + Hartree pot. SCF incomplete : 0.189543E-06 0.849976E-07 0.220055E-05 + Pulay + GGA : 0.374471E-01 -0.289145E-01 -0.538842E+00 + Van der Waals : -0.228698E-04 0.489139E-04 -0.429531E-03 + ---------------------------------------------------------------- + Total forces( 300) : 0.967941E-04 -0.510130E-03 -0.141346E-02 + atom # 301 + Hellmann-Feynman : 0.299862E-01 -0.172995E-01 0.446195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133994E-04 -0.699869E-05 0.209941E-03 + Hartree pot. SCF incomplete : 0.182362E-06 -0.286975E-06 0.148687E-05 + Pulay + GGA : -0.301987E-01 0.174221E-01 -0.447293E+00 + Van der Waals : -0.120610E-03 0.684434E-04 -0.215966E-03 + ---------------------------------------------------------------- + Total forces( 301) : -0.319550E-03 0.183770E-03 -0.110265E-02 + atom # 302 + Hellmann-Feynman : 0.347383E-04 0.721648E-01 -0.412235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.780993E-06 0.617121E-05 -0.117997E-03 + Hartree pot. SCF incomplete : 0.338366E-06 -0.333549E-06 0.295677E-06 + Pulay + GGA : 0.687262E-04 -0.724842E-01 0.411301E+00 + Van der Waals : -0.964886E-05 -0.324499E-04 0.365297E-03 + ---------------------------------------------------------------- + Total forces( 302) : 0.933730E-04 -0.346046E-03 -0.686961E-03 + atom # 303 + Hellmann-Feynman : 0.618286E-01 0.116586E+00 0.610738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.973416E-05 0.229363E-04 0.254742E-03 + Hartree pot. SCF incomplete : 0.572902E-07 -0.327673E-05 0.140515E-04 + Pulay + GGA : -0.617127E-01 -0.117508E+00 -0.617065E+00 + Van der Waals : -0.208796E-03 -0.326759E-04 0.365948E-03 + ---------------------------------------------------------------- + Total forces( 303) : -0.102652E-03 -0.934767E-03 -0.569246E-02 + atom # 304 + Hellmann-Feynman : -0.398398E-01 0.230570E-01 -0.452694E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120600E-04 0.656322E-05 -0.305908E-03 + Hartree pot. SCF incomplete : -0.626179E-07 -0.133287E-06 0.180963E-05 + Pulay + GGA : 0.399083E-01 -0.230748E-01 0.452316E+00 + Van der Waals : -0.131240E-03 0.628016E-04 0.221325E-03 + ---------------------------------------------------------------- + Total forces( 304) : -0.748924E-04 0.514526E-04 -0.460968E-03 + atom # 305 + Hellmann-Feynman : -0.343652E-02 0.400582E-01 0.183083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188124E-04 0.403945E-05 -0.191140E-03 + Hartree pot. SCF incomplete : 0.196602E-05 0.131546E-06 -0.377546E-05 + Pulay + GGA : 0.371426E-02 -0.402152E-01 -0.185877E+00 + Van der Waals : -0.654079E-04 0.546511E-04 0.214866E-04 + ---------------------------------------------------------------- + Total forces( 305) : 0.195484E-03 -0.981619E-04 -0.296768E-02 + atom # 306 + Hellmann-Feynman : 0.846418E-01 0.693974E-01 -0.142249E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231215E-03 0.135516E-03 0.608515E-02 + Hartree pot. SCF incomplete : -0.410775E-06 -0.627296E-06 0.296270E-05 + Pulay + GGA : -0.844814E-01 -0.674352E-01 0.143012E+02 + Van der Waals : -0.376729E-03 -0.325669E-03 -0.884703E-01 + ---------------------------------------------------------------- + Total forces( 306) : 0.144743E-04 0.177138E-02 -0.614822E-02 + atom # 307 + Hellmann-Feynman : -0.169016E-01 0.964685E-02 0.186614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450936E-04 -0.277509E-04 0.201903E-02 + Hartree pot. SCF incomplete : 0.830007E-07 -0.124954E-06 0.767399E-07 + Pulay + GGA : 0.177924E-01 -0.101073E-01 -0.196531E+00 + Van der Waals : -0.133590E-03 0.556898E-04 0.299322E-02 + ---------------------------------------------------------------- + Total forces( 307) : 0.802406E-03 -0.432652E-03 -0.490426E-02 + atom # 308 + Hellmann-Feynman : -0.248351E-01 -0.557735E-02 -0.191413E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.605857E-03 0.470779E-03 -0.658967E-02 + Hartree pot. SCF incomplete : -0.611237E-05 -0.287874E-05 -0.639975E-05 + Pulay + GGA : 0.263023E-01 0.592512E-02 0.197570E+01 + Van der Waals : -0.242100E-03 0.162937E-05 -0.583023E-01 + ---------------------------------------------------------------- + Total forces( 308) : 0.613097E-03 0.817299E-03 -0.332340E-02 + atom # 309 + Hellmann-Feynman : -0.165325E+00 -0.952712E-01 0.187382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248117E-03 0.124409E-03 0.538907E-02 + Hartree pot. SCF incomplete : -0.393497E-06 -0.403979E-06 0.225153E-05 + Pulay + GGA : 0.159553E+00 0.919367E-01 -0.188396E+01 + Van der Waals : 0.603420E-04 -0.104557E-04 0.585890E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.546429E-02 -0.322097E-02 0.538336E-01 + atom # 310 + Hellmann-Feynman : -0.108728E+00 -0.103912E+00 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.580661E-03 0.352068E-03 -0.195447E-02 + Hartree pot. SCF incomplete : -0.599716E-07 0.388908E-06 -0.581018E-07 + Pulay + GGA : 0.105165E+00 0.995044E-01 -0.144554E+02 + Van der Waals : -0.951841E-04 -0.164230E-04 0.884726E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.307815E-02 -0.407108E-02 0.216805E-01 + atom # 311 + Hellmann-Feynman : -0.336491E-01 -0.194218E-01 -0.976786E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832944E-05 0.556910E-05 0.527675E-04 + Hartree pot. SCF incomplete : -0.800636E-07 -0.291683E-06 0.467191E-07 + Pulay + GGA : 0.338098E-01 0.195139E-01 0.966491E-01 + Van der Waals : 0.604531E-04 0.349540E-04 0.592903E-04 + ---------------------------------------------------------------- + Total forces( 311) : 0.229375E-03 0.132324E-03 -0.917355E-03 + atom # 312 + Hellmann-Feynman : -0.705599E-01 0.176626E-01 -0.150730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263494E-05 -0.423494E-05 -0.143392E-02 + Hartree pot. SCF incomplete : 0.201571E-06 -0.242586E-06 -0.267237E-05 + Pulay + GGA : 0.682394E-01 -0.163779E-01 0.124976E+00 + Van der Waals : 0.602810E-06 0.413442E-06 -0.349001E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.232243E-02 0.128064E-02 -0.306809E-01 + atom # 313 + Hellmann-Feynman : -0.595571E-01 -0.453266E-01 -0.708714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221539E-05 0.390618E-05 -0.286811E-03 + Hartree pot. SCF incomplete : -0.255673E-07 -0.566994E-07 -0.532481E-05 + Pulay + GGA : 0.577184E-01 0.455253E-01 0.690804E+00 + Van der Waals : 0.131825E-04 -0.212773E-05 -0.238840E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.182335E-02 0.200474E-03 -0.184407E-01 + atom # 314 + Hellmann-Feynman : -0.717485E-01 -0.413509E-01 0.560548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465529E-05 0.274463E-05 0.939998E-04 + Hartree pot. SCF incomplete : 0.917267E-07 -0.511433E-06 0.157217E-05 + Pulay + GGA : 0.713692E-01 0.411314E-01 -0.561986E+00 + Van der Waals : -0.294333E-04 -0.131231E-04 -0.458008E-03 + ---------------------------------------------------------------- + Total forces( 314) : -0.404018E-03 -0.230330E-03 -0.180065E-02 + atom # 315 + Hellmann-Feynman : -0.101966E-01 0.918595E-02 0.452476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130239E-04 0.378560E-05 0.213916E-03 + Hartree pot. SCF incomplete : -0.387897E-06 -0.138461E-06 0.159537E-05 + Pulay + GGA : 0.103830E-01 -0.922696E-02 -0.453560E+00 + Van der Waals : 0.371962E-04 -0.130126E-04 -0.217518E-03 + ---------------------------------------------------------------- + Total forces( 315) : 0.210234E-03 -0.503701E-04 -0.108578E-02 + atom # 316 + Hellmann-Feynman : -0.205594E-01 -0.661626E-01 -0.462994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153473E-05 -0.257540E-06 -0.122396E-03 + Hartree pot. SCF incomplete : -0.324377E-07 -0.427074E-06 -0.452868E-06 + Pulay + GGA : 0.204846E-01 0.659981E-01 0.462313E+00 + Van der Waals : -0.161702E-05 0.559393E-04 0.414542E-03 + ---------------------------------------------------------------- + Total forces( 316) : -0.748756E-04 -0.109216E-03 -0.389175E-03 + atom # 317 + Hellmann-Feynman : 0.970719E-01 0.560040E-01 0.728131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751964E-04 0.433404E-04 0.404943E-03 + Hartree pot. SCF incomplete : -0.629175E-06 0.553436E-05 0.593022E-05 + Pulay + GGA : -0.969837E-01 -0.559592E-01 -0.734543E+00 + Van der Waals : -0.118390E-03 -0.329951E-04 0.396454E-03 + ---------------------------------------------------------------- + Total forces( 317) : 0.444432E-04 0.606889E-04 -0.560465E-02 + atom # 318 + Hellmann-Feynman : -0.122830E-01 -0.955147E-01 -0.520765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180366E-04 0.466761E-05 -0.258152E-03 + Hartree pot. SCF incomplete : -0.322871E-06 0.304731E-06 0.410027E-05 + Pulay + GGA : 0.121603E-01 0.949856E-01 0.518651E+00 + Van der Waals : -0.190493E-04 0.139841E-03 0.281919E-03 + ---------------------------------------------------------------- + Total forces( 318) : -0.160129E-03 -0.384350E-03 -0.208599E-02 + atom # 319 + Hellmann-Feynman : 0.225074E-02 -0.130586E+00 0.114596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.553027E-05 -0.716525E-05 -0.121581E-03 + Hartree pot. SCF incomplete : 0.552817E-06 0.287695E-05 -0.438695E-05 + Pulay + GGA : -0.305244E-02 0.129994E+00 -0.118995E+00 + Van der Waals : -0.614480E-04 0.255955E-03 0.286655E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.857073E-03 -0.340594E-03 -0.423872E-02 + atom # 320 + Hellmann-Feynman : 0.322296E-01 0.185004E-01 -0.141489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498413E-04 0.674298E-04 0.660837E-02 + Hartree pot. SCF incomplete : -0.277158E-05 -0.947643E-06 -0.247040E-05 + Pulay + GGA : -0.295493E-01 -0.169368E-01 0.142242E+02 + Van der Waals : -0.508707E-03 -0.317627E-03 -0.884366E-01 + ---------------------------------------------------------------- + Total forces( 320) : 0.221872E-02 0.131245E-02 -0.648680E-02 + atom # 321 + Hellmann-Feynman : 0.770724E-01 0.886887E-01 0.249297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487245E-04 0.126359E-03 0.209540E-02 + Hartree pot. SCF incomplete : 0.537078E-05 -0.574616E-05 -0.176396E-06 + Pulay + GGA : -0.764299E-01 -0.889094E-01 -0.260434E+00 + Van der Waals : -0.169766E-03 0.381044E-04 0.278033E-02 + ---------------------------------------------------------------- + Total forces( 321) : 0.526751E-03 -0.619480E-04 -0.626132E-02 + atom # 322 + Hellmann-Feynman : 0.758178E-01 0.737364E-01 -0.212007E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100217E-02 0.467810E-03 -0.695024E-02 + Hartree pot. SCF incomplete : 0.453258E-06 -0.117489E-06 0.374757E-06 + Pulay + GGA : -0.718693E-01 -0.713215E-01 0.218166E+01 + Van der Waals : -0.178650E-03 0.238781E-03 -0.580929E-01 + ---------------------------------------------------------------- + Total forces( 322) : 0.276813E-02 0.312137E-02 -0.345625E-02 + atom # 323 + Hellmann-Feynman : -0.141657E-01 -0.245463E-01 0.192785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136421E-03 -0.192438E-03 0.532952E-02 + Hartree pot. SCF incomplete : 0.170670E-06 -0.474018E-06 0.197905E-05 + Pulay + GGA : 0.136617E-01 0.240466E-01 -0.193596E+01 + Van der Waals : 0.490581E-04 -0.129648E-04 0.586007E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.318318E-03 -0.705584E-03 0.558171E-01 + atom # 324 + Hellmann-Feynman : -0.144505E+00 -0.420685E-01 0.143906E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.630819E-03 0.265267E-03 -0.195443E-02 + Hartree pot. SCF incomplete : 0.182931E-06 0.897902E-07 -0.117883E-08 + Pulay + GGA : 0.138909E+00 0.411787E-01 -0.144555E+02 + Van der Waals : -0.101870E-03 -0.506859E-05 0.884739E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.506655E-02 -0.629465E-03 0.216827E-01 + atom # 325 + Hellmann-Feynman : 0.594473E-01 -0.502603E-01 -0.947449E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345577E-06 -0.742032E-05 0.604636E-04 + Hartree pot. SCF incomplete : -0.116212E-07 -0.494254E-06 -0.918946E-06 + Pulay + GGA : -0.596136E-01 0.503837E-01 0.936867E-01 + Van der Waals : -0.498653E-04 0.506105E-04 -0.345020E-04 + ---------------------------------------------------------------- + Total forces( 325) : -0.215883E-03 0.166035E-03 -0.103317E-02 + atom # 326 + Hellmann-Feynman : -0.199450E-01 -0.698635E-01 -0.150665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.491684E-05 -0.320290E-06 -0.143394E-02 + Hartree pot. SCF incomplete : 0.515903E-06 -0.425525E-06 -0.242806E-05 + Pulay + GGA : 0.199357E-01 0.671518E-01 0.124913E+00 + Van der Waals : 0.895366E-06 0.368159E-06 -0.349000E-02 + ---------------------------------------------------------------- + Total forces( 326) : -0.127890E-04 -0.271210E-02 -0.306781E-01 + atom # 327 + Hellmann-Feynman : -0.690664E-01 -0.289842E-01 -0.708648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441555E-05 0.128219E-06 -0.286701E-03 + Hartree pot. SCF incomplete : -0.181632E-06 0.297149E-06 -0.518671E-05 + Pulay + GGA : 0.683468E-01 0.272420E-01 0.690744E+00 + Van der Waals : 0.463350E-05 0.125951E-04 -0.238819E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.710750E-03 -0.172920E-02 -0.184354E-01 + atom # 328 + Hellmann-Feynman : 0.590955E-02 -0.465706E-01 0.537775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165035E-04 -0.105191E-04 0.830985E-04 + Hartree pot. SCF incomplete : 0.429469E-06 0.119127E-06 0.167784E-05 + Pulay + GGA : -0.632088E-02 0.469718E-01 -0.538850E+00 + Van der Waals : 0.327156E-04 -0.459807E-04 -0.419370E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.394685E-03 0.344833E-03 -0.140902E-02 + atom # 329 + Hellmann-Feynman : 0.291098E-02 -0.134047E-01 0.452449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384951E-05 -0.123121E-04 0.213751E-03 + Hartree pot. SCF incomplete : -0.972911E-07 -0.718811E-06 0.151782E-05 + Pulay + GGA : -0.285470E-02 0.135877E-01 -0.453534E+00 + Van der Waals : 0.887431E-05 0.376544E-04 -0.217073E-03 + ---------------------------------------------------------------- + Total forces( 329) : 0.612032E-04 0.207684E-03 -0.108746E-02 + atom # 330 + Hellmann-Feynman : -0.676186E-01 0.152866E-01 -0.462983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638707E-06 0.150632E-05 -0.122575E-03 + Hartree pot. SCF incomplete : -0.247358E-06 -0.931476E-07 -0.162803E-06 + Pulay + GGA : 0.674381E-01 -0.152648E-01 0.462302E+00 + Van der Waals : 0.472264E-04 -0.286122E-04 0.414670E-03 + ---------------------------------------------------------------- + Total forces( 330) : -0.132864E-03 -0.546460E-05 -0.389549E-03 + atom # 331 + Hellmann-Feynman : 0.131925E+00 -0.470090E-02 0.610741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142783E-04 -0.177872E-04 0.252694E-03 + Hartree pot. SCF incomplete : -0.778607E-06 0.311562E-05 0.840822E-05 + Pulay + GGA : -0.132721E+00 0.529169E-02 -0.617064E+00 + Van der Waals : -0.958729E-04 -0.161318E-03 0.362851E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.878757E-03 0.414809E-03 -0.569897E-02 + atom # 332 + Hellmann-Feynman : -0.888712E-01 0.372013E-01 -0.520764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531870E-05 -0.191063E-04 -0.259122E-03 + Hartree pot. SCF incomplete : -0.320499E-07 -0.125687E-05 0.569968E-05 + Pulay + GGA : 0.883479E-01 -0.370437E-01 0.518641E+00 + Van der Waals : 0.110234E-03 -0.710649E-04 0.295716E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.418477E-03 0.661658E-04 -0.208052E-02 + atom # 333 + Hellmann-Feynman : -0.112081E+00 0.671797E-01 0.114601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.472051E-05 0.748665E-05 -0.123642E-03 + Hartree pot. SCF incomplete : -0.200334E-06 0.793496E-06 0.163359E-05 + Pulay + GGA : 0.111167E+00 -0.675811E-01 -0.119011E+00 + Van der Waals : 0.184310E-03 -0.144680E-03 0.304974E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.735039E-03 -0.537766E-03 -0.422774E-02 + atom # 334 + Hellmann-Feynman : 0.102431E+00 0.387526E-01 -0.142252E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206230E-03 0.194625E-03 0.609998E-02 + Hartree pot. SCF incomplete : -0.126148E-05 -0.560373E-06 -0.334413E-05 + Pulay + GGA : -0.100663E+00 -0.395679E-01 0.143014E+02 + Van der Waals : -0.460459E-03 -0.213797E-03 -0.884963E-01 + ---------------------------------------------------------------- + Total forces( 334) : 0.151213E-02 -0.835101E-03 -0.614343E-02 + atom # 335 + Hellmann-Feynman : 0.115554E+00 0.223541E-01 0.249228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134142E-03 -0.184928E-04 0.209496E-02 + Hartree pot. SCF incomplete : -0.165305E-05 0.670414E-05 -0.761532E-06 + Pulay + GGA : -0.115460E+00 -0.216657E-01 -0.260378E+00 + Van der Waals : -0.503491E-04 -0.140312E-03 0.277532E-02 + ---------------------------------------------------------------- + Total forces( 335) : 0.176910E-03 0.536363E-03 -0.628084E-02 + atom # 336 + Hellmann-Feynman : 0.102168E+00 0.286257E-01 -0.212000E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111846E-03 -0.107268E-02 -0.693201E-02 + Hartree pot. SCF incomplete : 0.257249E-06 0.109741E-05 0.193853E-05 + Pulay + GGA : -0.980948E-01 -0.265227E-01 0.218157E+01 + Van der Waals : 0.808660E-04 -0.172711E-03 -0.581098E-01 + ---------------------------------------------------------------- + Total forces( 336) : 0.404250E-02 0.858762E-03 -0.347788E-02 + atom # 337 + Hellmann-Feynman : -0.785134E-01 -0.219285E-01 0.191499E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281964E-03 -0.259534E-03 0.524358E-02 + Hartree pot. SCF incomplete : -0.531935E-06 -0.640179E-07 0.307942E-05 + Pulay + GGA : 0.750029E-01 0.221421E-01 -0.192509E+01 + Van der Waals : 0.483086E-04 -0.955044E-05 0.585701E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.318081E-02 -0.555446E-04 0.537208E-01 + atom # 338 + Hellmann-Feynman : -0.156470E+00 -0.226597E-01 0.144635E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.683323E-03 -0.192827E-03 -0.125462E-02 + Hartree pot. SCF incomplete : -0.461240E-06 -0.533503E-07 -0.736460E-06 + Pulay + GGA : 0.149770E+00 0.221278E-01 -0.145245E+02 + Van der Waals : -0.105422E-03 0.326000E-04 0.885153E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.612304E-02 -0.692231E-03 0.262285E-01 + atom # 339 + Hellmann-Feynman : 0.937030E-03 -0.843215E-01 -0.155226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660925E-06 0.523206E-05 0.381337E-04 + Hartree pot. SCF incomplete : 0.146161E-06 0.642087E-07 -0.369095E-06 + Pulay + GGA : -0.105579E-02 0.846222E-01 0.154741E+00 + Van der Waals : 0.108234E-04 0.207583E-04 0.101536E-03 + ---------------------------------------------------------------- + Total forces( 339) : -0.108448E-03 0.326807E-03 -0.346354E-03 + atom # 340 + Hellmann-Feynman : -0.490664E-01 0.582385E-02 -0.210944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224825E-04 0.149397E-04 -0.142116E-02 + Hartree pot. SCF incomplete : -0.383674E-07 0.380603E-06 -0.196901E-05 + Pulay + GGA : 0.475749E-01 -0.493270E-02 0.181116E+00 + Van der Waals : -0.738539E-05 -0.318842E-05 -0.347608E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.152143E-02 0.903280E-03 -0.347269E-01 + atom # 341 + Hellmann-Feynman : -0.586170E-01 -0.185679E-01 -0.684458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297748E-04 0.137049E-04 -0.295036E-03 + Hartree pot. SCF incomplete : -0.389121E-06 0.114611E-06 -0.547773E-05 + Pulay + GGA : 0.569924E-01 0.176571E-01 0.667834E+00 + Van der Waals : 0.137950E-04 -0.380406E-05 -0.253922E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.164104E-02 -0.900739E-03 -0.171785E-01 + atom # 342 + Hellmann-Feynman : -0.801912E-02 -0.607296E-01 0.427864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.439425E-05 0.250367E-05 0.111344E-03 + Hartree pot. SCF incomplete : 0.487086E-06 0.155221E-06 0.193634E-05 + Pulay + GGA : 0.762114E-02 0.609080E-01 -0.428530E+00 + Van der Waals : 0.638135E-04 -0.104079E-04 -0.341161E-03 + ---------------------------------------------------------------- + Total forces( 342) : -0.329285E-03 0.170617E-03 -0.893689E-03 + atom # 343 + Hellmann-Feynman : 0.162867E-01 -0.526474E-02 0.443001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132007E-04 0.141144E-04 0.181728E-03 + Hartree pot. SCF incomplete : -0.193966E-06 -0.143830E-06 0.112767E-05 + Pulay + GGA : -0.164585E-01 0.497873E-02 -0.444120E+00 + Van der Waals : -0.283879E-05 -0.824576E-04 -0.143181E-03 + ---------------------------------------------------------------- + Total forces( 343) : -0.161686E-03 -0.354493E-03 -0.107946E-02 + atom # 344 + Hellmann-Feynman : 0.160693E-01 -0.775229E-01 -0.488524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.596151E-05 0.748772E-05 -0.121321E-03 + Hartree pot. SCF incomplete : -0.149462E-06 0.226076E-06 0.359209E-06 + Pulay + GGA : -0.164707E-01 0.776935E-01 0.487356E+00 + Van der Waals : 0.112951E-04 0.427048E-04 0.407338E-03 + ---------------------------------------------------------------- + Total forces( 344) : -0.384254E-03 0.221035E-03 -0.881558E-03 + atom # 345 + Hellmann-Feynman : 0.717892E-01 -0.215915E-01 0.769896E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427993E-04 -0.100018E-04 0.212306E-03 + Hartree pot. SCF incomplete : -0.847513E-06 -0.201099E-05 0.646395E-05 + Pulay + GGA : -0.714825E-01 0.218462E-01 -0.775972E+00 + Van der Waals : 0.204428E-03 -0.156429E-03 0.339672E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.467469E-03 0.862638E-04 -0.551756E-02 + atom # 346 + Hellmann-Feynman : -0.604524E-01 -0.201058E-01 -0.476281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103670E-04 -0.157224E-05 -0.224895E-03 + Hartree pot. SCF incomplete : 0.232540E-06 0.141388E-06 0.473775E-05 + Pulay + GGA : 0.600038E-01 0.198237E-01 0.474133E+00 + Van der Waals : 0.155723E-03 -0.149015E-03 0.260331E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.282363E-03 -0.432562E-03 -0.210797E-02 + atom # 347 + Hellmann-Feynman : -0.514688E-02 -0.363165E-01 0.148489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765865E-05 -0.618822E-05 -0.169349E-03 + Hartree pot. SCF incomplete : 0.942814E-07 -0.572656E-07 0.286642E-05 + Pulay + GGA : 0.443534E-02 0.364543E-01 -0.153688E+00 + Van der Waals : 0.173891E-03 -0.134343E-03 0.232651E-03 + ---------------------------------------------------------------- + Total forces( 347) : -0.545216E-03 -0.286833E-05 -0.513330E-02 + atom # 348 + Hellmann-Feynman : 0.883412E-01 -0.644224E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131167E-03 -0.172193E-02 0.889583E-02 + Hartree pot. SCF incomplete : -0.137227E-05 0.856502E-07 -0.292112E-05 + Pulay + GGA : -0.877870E-01 0.650998E-01 0.143699E+02 + Van der Waals : 0.515046E-03 -0.108715E-03 -0.878121E-01 + ---------------------------------------------------------------- + Total forces( 348) : 0.119902E-02 -0.115323E-02 -0.568414E-02 + atom # 349 + Hellmann-Feynman : 0.179260E+00 0.267464E-01 0.260504E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.372074E-04 0.178763E-05 0.179331E-02 + Hartree pot. SCF incomplete : 0.200879E-06 -0.197439E-06 -0.277667E-06 + Pulay + GGA : -0.178683E+00 -0.269199E-01 -0.271977E+00 + Van der Waals : 0.935879E-05 -0.351003E-03 0.244197E-02 + ---------------------------------------------------------------- + Total forces( 349) : 0.548783E-03 -0.522953E-03 -0.723810E-02 + atom # 350 + Hellmann-Feynman : 0.243759E+00 -0.325621E-01 -0.201221E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838450E-03 -0.147549E-02 -0.829264E-02 + Hartree pot. SCF incomplete : 0.789307E-06 -0.263580E-05 0.219051E-05 + Pulay + GGA : -0.245450E+00 0.340912E-01 0.207004E+01 + Van der Waals : 0.500961E-03 -0.661158E-03 -0.574374E-01 + ---------------------------------------------------------------- + Total forces( 350) : -0.350814E-03 -0.610163E-03 -0.789366E-02 + atom # 351 + Hellmann-Feynman : 0.112661E-01 -0.635693E-02 0.182751E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143199E-03 -0.101350E-03 0.545666E-02 + Hartree pot. SCF incomplete : -0.483584E-06 0.524475E-06 0.239134E-05 + Pulay + GGA : -0.118255E-01 0.667759E-02 -0.183675E+01 + Van der Waals : 0.382551E-04 -0.213269E-04 0.586131E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.378454E-03 0.198503E-03 0.548384E-01 + atom # 352 + Hellmann-Feynman : -0.852549E-01 0.493185E-01 0.144793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.424045E-03 -0.285490E-03 -0.217175E-02 + Hartree pot. SCF incomplete : -0.614532E-08 -0.295016E-06 -0.490770E-06 + Pulay + GGA : 0.813566E-01 -0.470653E-01 -0.145402E+02 + Van der Waals : -0.777164E-04 0.451379E-04 0.884620E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.355205E-02 0.201255E-02 0.253628E-01 + atom # 353 + Hellmann-Feynman : -0.293228E-02 0.169499E-02 -0.114316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840123E-05 0.529655E-05 0.682017E-04 + Hartree pot. SCF incomplete : 0.364679E-06 -0.493706E-07 0.162456E-06 + Pulay + GGA : 0.301301E-02 -0.174571E-02 0.113424E+00 + Van der Waals : 0.250356E-04 -0.134316E-04 -0.289531E-04 + ---------------------------------------------------------------- + Total forces( 353) : 0.977296E-04 -0.589074E-04 -0.853427E-03 + atom # 354 + Hellmann-Feynman : -0.413020E-01 -0.301896E-01 -0.241543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100516E-04 -0.173541E-04 -0.140995E-02 + Hartree pot. SCF incomplete : -0.233873E-06 0.505809E-07 -0.296197E-05 + Pulay + GGA : 0.389032E-01 0.289955E-01 0.212345E+00 + Van der Waals : 0.560976E-05 -0.604552E-05 -0.348468E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.238336E-02 -0.121747E-02 -0.340954E-01 + atom # 355 + Hellmann-Feynman : 0.324389E-01 -0.187668E-01 -0.676551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136214E-04 -0.790037E-05 -0.293362E-03 + Hartree pot. SCF incomplete : -0.296482E-06 -0.578494E-06 -0.484636E-05 + Pulay + GGA : -0.317898E-01 0.183598E-01 0.658608E+00 + Van der Waals : -0.145769E-04 0.789113E-05 -0.279623E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.647941E-03 -0.407521E-03 -0.185208E-01 + atom # 356 + Hellmann-Feynman : 0.863605E-01 -0.498363E-01 0.422671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711831E-05 -0.467529E-05 0.602923E-04 + Hartree pot. SCF incomplete : 0.663062E-07 0.733638E-06 0.248617E-05 + Pulay + GGA : -0.865033E-01 0.499196E-01 -0.422539E+00 + Van der Waals : -0.424709E-04 0.262635E-04 -0.339184E-03 + ---------------------------------------------------------------- + Total forces( 356) : -0.178130E-03 0.105571E-03 -0.144021E-03 + atom # 357 + Hellmann-Feynman : -0.695278E-02 -0.483610E-01 0.461570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560632E-05 -0.191103E-04 0.198335E-03 + Hartree pot. SCF incomplete : 0.258417E-08 0.229181E-06 0.136153E-05 + Pulay + GGA : 0.695301E-02 0.486597E-01 -0.462349E+00 + Van der Waals : 0.371369E-04 0.243131E-04 -0.221027E-03 + ---------------------------------------------------------------- + Total forces( 357) : 0.429783E-04 0.304152E-03 -0.799991E-03 + atom # 358 + Hellmann-Feynman : -0.126674E-01 0.725605E-02 -0.384750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141001E-04 -0.852726E-05 -0.109395E-03 + Hartree pot. SCF incomplete : -0.128686E-06 0.657331E-06 0.921472E-07 + Pulay + GGA : 0.124303E-01 -0.712094E-02 0.384427E+00 + Van der Waals : 0.550498E-04 -0.307659E-04 0.355319E-03 + ---------------------------------------------------------------- + Total forces( 358) : -0.168106E-03 0.964755E-04 -0.769079E-04 + atom # 359 + Hellmann-Feynman : -0.499085E-03 0.253866E-03 0.635127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103062E-04 0.783715E-05 0.386442E-03 + Hartree pot. SCF incomplete : -0.186412E-05 -0.562209E-05 0.309101E-05 + Pulay + GGA : 0.667492E-03 -0.333917E-03 -0.642153E+00 + Van der Waals : 0.469828E-04 -0.165548E-04 0.287123E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.203220E-03 -0.943905E-04 -0.634901E-02 + atom # 360 + Hellmann-Feynman : -0.908689E-02 -0.291768E-01 -0.409981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570107E-05 0.626283E-05 -0.247799E-03 + Hartree pot. SCF incomplete : 0.389986E-06 0.225486E-05 0.623115E-05 + Pulay + GGA : 0.899559E-02 0.291857E-01 0.409474E+00 + Van der Waals : 0.707190E-04 -0.649454E-04 0.206662E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.144908E-04 -0.475167E-04 -0.542321E-03 + atom # 361 + Hellmann-Feynman : 0.390112E-01 -0.224980E-01 0.101095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292910E-05 -0.308107E-05 -0.234606E-03 + Hartree pot. SCF incomplete : -0.150834E-05 0.354815E-06 0.104908E-05 + Pulay + GGA : -0.391678E-01 0.226029E-01 -0.103587E+00 + Van der Waals : 0.439052E-04 -0.262086E-04 0.154101E-03 + ---------------------------------------------------------------- + Total forces( 361) : -0.111347E-03 0.759219E-04 -0.257126E-02 + atom # 362 + Hellmann-Feynman : 0.675376E-01 -0.392245E-01 -0.144660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.486134E-03 -0.241970E-03 0.550634E-02 + Hartree pot. SCF incomplete : -0.756227E-06 -0.536786E-07 0.658398E-07 + Pulay + GGA : -0.669587E-01 0.388744E-01 0.145444E+02 + Van der Waals : -0.219942E-03 0.125827E-03 -0.884990E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.844248E-03 -0.466204E-03 -0.456566E-02 + atom # 363 + Hellmann-Feynman : 0.687529E-01 -0.462569E-01 0.244235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428849E-04 0.285225E-04 0.206332E-02 + Hartree pot. SCF incomplete : -0.192185E-05 -0.648140E-05 -0.287593E-05 + Pulay + GGA : -0.686197E-01 0.465095E-01 -0.255306E+00 + Van der Waals : -0.108291E-03 0.413879E-04 0.268890E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.659332E-04 0.315994E-03 -0.632203E-02 + atom # 364 + Hellmann-Feynman : 0.521237E-01 -0.302731E-01 -0.183719E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109956E-02 -0.613619E-03 -0.742129E-02 + Hartree pot. SCF incomplete : -0.486290E-06 -0.363950E-05 0.292121E-05 + Pulay + GGA : -0.527835E-01 0.306571E-01 0.189859E+01 + Van der Waals : -0.250928E-03 0.163340E-03 -0.584525E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.188318E-03 -0.698771E-04 -0.447698E-02 + atom # 365 + Hellmann-Feynman : 0.179554E-04 0.131680E-01 0.182745E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887256E-09 0.146593E-03 0.545673E-02 + Hartree pot. SCF incomplete : -0.275753E-08 -0.968001E-06 0.250816E-05 + Pulay + GGA : -0.173141E-04 -0.138178E-01 -0.183669E+01 + Van der Waals : 0.404311E-04 -0.247347E-04 0.586152E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.410706E-04 -0.528912E-03 0.548373E-01 + atom # 366 + Hellmann-Feynman : 0.313070E-01 0.181432E-01 0.144506E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211775E-03 0.811860E-04 -0.302347E-02 + Hartree pot. SCF incomplete : 0.787415E-06 -0.125854E-06 0.718251E-06 + Pulay + GGA : -0.308238E-01 -0.178654E-01 -0.145113E+02 + Van der Waals : -0.455184E-04 0.151987E-04 0.884346E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.650210E-03 0.373993E-03 0.247037E-01 + atom # 367 + Hellmann-Feynman : -0.595684E-05 -0.338626E-02 -0.114260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148537E-08 -0.914791E-05 0.683389E-04 + Hartree pot. SCF incomplete : 0.968479E-08 0.631709E-06 0.472101E-07 + Pulay + GGA : 0.664950E-05 0.347955E-02 0.113369E+00 + Van der Waals : -0.424292E-10 0.272888E-04 -0.295241E-04 + ---------------------------------------------------------------- + Total forces( 367) : 0.703785E-06 0.112071E-03 -0.852677E-03 + atom # 368 + Hellmann-Feynman : 0.318281E-05 0.390799E-04 -0.246218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297272E-08 -0.375456E-07 -0.139637E-02 + Hartree pot. SCF incomplete : -0.651061E-08 -0.233967E-07 -0.501176E-05 + Pulay + GGA : -0.359283E-05 -0.805974E-04 0.219201E+00 + Van der Waals : 0.104107E-06 -0.231220E-06 -0.350667E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.315394E-06 -0.418097E-04 -0.319247E-01 + atom # 369 + Hellmann-Feynman : 0.543360E-01 0.313601E-01 -0.655084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604680E-06 0.391142E-06 -0.298307E-03 + Hartree pot. SCF incomplete : 0.153012E-06 -0.144351E-06 -0.497443E-05 + Pulay + GGA : -0.534563E-01 -0.308817E-01 0.641265E+00 + Van der Waals : 0.913332E-05 0.423754E-05 -0.220462E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.889600E-03 0.482956E-03 -0.143425E-01 + atom # 370 + Hellmann-Feynman : 0.317794E-05 0.997112E-01 0.422700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169367E-07 0.863566E-05 0.613802E-04 + Hartree pot. SCF incomplete : 0.207734E-07 -0.899184E-07 0.272056E-05 + Pulay + GGA : -0.312432E-05 -0.998703E-01 -0.422572E+00 + Van der Waals : -0.268820E-06 -0.519838E-04 -0.338603E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.211362E-06 -0.202456E-03 -0.147073E-03 + atom # 371 + Hellmann-Feynman : 0.490822E-05 0.278697E-04 0.363557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426548E-08 0.506667E-06 0.187440E-03 + Hartree pot. SCF incomplete : 0.300865E-08 0.701348E-06 0.166547E-05 + Pulay + GGA : -0.452676E-05 -0.282870E-04 -0.364324E+00 + Van der Waals : -0.668647E-07 -0.117577E-05 -0.130525E-03 + ---------------------------------------------------------------- + Total forces( 371) : 0.321871E-06 -0.384999E-06 -0.707832E-03 + atom # 372 + Hellmann-Feynman : 0.195431E-01 0.113355E-01 -0.381983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145292E-04 -0.839960E-05 -0.125162E-03 + Hartree pot. SCF incomplete : -0.935611E-07 0.285041E-06 -0.138208E-06 + Pulay + GGA : -0.196153E-01 -0.113746E-01 0.381831E+00 + Van der Waals : 0.553891E-04 0.293217E-04 0.346824E-03 + ---------------------------------------------------------------- + Total forces( 372) : -0.314391E-04 -0.179165E-04 0.694488E-04 + atom # 373 + Hellmann-Feynman : -0.132832E-04 -0.563812E-03 0.635129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301709E-07 -0.118586E-04 0.384981E-03 + Hartree pot. SCF incomplete : -0.116181E-07 -0.307429E-05 0.191000E-05 + Pulay + GGA : 0.991362E-05 0.805640E-03 -0.642156E+00 + Van der Waals : 0.427582E-06 0.316795E-04 0.297447E-03 + ---------------------------------------------------------------- + Total forces( 373) : -0.298379E-05 0.258574E-03 -0.634270E-02 + atom # 374 + Hellmann-Feynman : -0.112270E-04 0.103437E-05 -0.360993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.525242E-08 -0.605585E-06 -0.230554E-03 + Hartree pot. SCF incomplete : 0.118146E-07 0.716951E-06 0.612612E-05 + Pulay + GGA : 0.102799E-04 0.378870E-05 0.360618E+00 + Van der Waals : 0.776299E-07 0.324066E-05 0.252061E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.852423E-06 0.817510E-05 -0.347115E-03 + atom # 375 + Hellmann-Feynman : 0.262620E-01 0.151358E-01 0.104323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162817E-04 -0.102404E-04 -0.155579E-03 + Hartree pot. SCF incomplete : -0.288919E-05 -0.263955E-05 -0.510186E-05 + Pulay + GGA : -0.263213E-01 -0.151461E-01 -0.107166E+00 + Van der Waals : 0.195487E-04 0.322109E-05 0.132187E-03 + ---------------------------------------------------------------- + Total forces( 375) : -0.588724E-04 -0.199369E-04 -0.287217E-02 + atom # 376 + Hellmann-Feynman : -0.920970E-04 0.780604E-01 -0.144661E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227633E-06 0.602806E-03 0.551477E-02 + Hartree pot. SCF incomplete : -0.365173E-07 -0.946310E-06 0.183382E-05 + Pulay + GGA : 0.295470E-04 -0.773223E-01 0.145445E+02 + Van der Waals : 0.678881E-04 -0.345066E-03 -0.884857E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.552927E-05 0.994864E-03 -0.456317E-02 + atom # 377 + Hellmann-Feynman : -0.183759E-04 -0.120573E-03 0.335880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171439E-06 0.290383E-05 0.210805E-02 + Hartree pot. SCF incomplete : 0.707541E-07 -0.393194E-05 -0.320962E-05 + Pulay + GGA : 0.135544E-04 0.135380E-03 -0.347955E+00 + Van der Waals : 0.159336E-05 0.124551E-04 0.266466E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.332877E-05 0.262341E-04 -0.730569E-02 + atom # 378 + Hellmann-Feynman : 0.216894E-01 0.122847E-01 -0.179815E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176458E-03 0.118500E-03 -0.653010E-02 + Hartree pot. SCF incomplete : 0.173904E-05 0.279171E-06 0.140979E-05 + Pulay + GGA : -0.220703E-01 -0.125541E-01 0.185932E+01 + Van der Waals : -0.211215E-03 -0.627242E-04 -0.581778E-01 + ---------------------------------------------------------------- + Total forces( 378) : -0.413894E-03 -0.213297E-03 -0.353642E-02 + atom # 379 + Hellmann-Feynman : -0.584276E-01 -0.568096E-01 0.191504E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675723E-04 0.345552E-03 0.524344E-02 + Hartree pot. SCF incomplete : -0.181648E-06 -0.231737E-06 0.287976E-05 + Pulay + GGA : 0.568583E-01 0.536559E-01 -0.192513E+01 + Van der Waals : 0.558983E-04 -0.214341E-04 0.585737E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.158109E-02 -0.282977E-02 0.537247E-01 + atom # 380 + Hellmann-Feynman : -0.115263E-04 -0.982424E-01 0.144794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189480E-07 0.448453E-03 -0.217146E-02 + Hartree pot. SCF incomplete : -0.682086E-08 0.179867E-06 -0.453261E-06 + Pulay + GGA : 0.116899E-04 0.937372E-01 -0.145403E+02 + Van der Waals : -0.359841E-04 -0.253194E-04 0.884604E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.358463E-04 -0.408197E-02 0.253677E-01 + atom # 381 + Hellmann-Feynman : -0.726207E-01 0.430070E-01 -0.155198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360030E-05 -0.215117E-05 0.384248E-04 + Hartree pot. SCF incomplete : -0.152710E-06 -0.636065E-07 -0.107781E-05 + Pulay + GGA : 0.728263E-01 -0.432628E-01 0.154710E+00 + Van der Waals : 0.213007E-04 -0.947396E-06 0.101130E-03 + ---------------------------------------------------------------- + Total forces( 381) : 0.230342E-03 -0.259008E-03 -0.348936E-03 + atom # 382 + Hellmann-Feynman : -0.468143E-01 -0.206448E-01 -0.241549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.988610E-05 0.172521E-04 -0.140981E-02 + Hartree pot. SCF incomplete : -0.746882E-06 -0.416384E-06 -0.363945E-05 + Pulay + GGA : 0.446157E-01 0.191023E-01 0.212351E+00 + Van der Waals : -0.255026E-05 0.817817E-05 -0.348620E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.221173E-02 -0.151753E-02 -0.340975E-01 + atom # 383 + Hellmann-Feynman : -0.935112E-05 0.374634E-01 -0.676584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.402640E-09 0.157057E-04 -0.293286E-03 + Hartree pot. SCF incomplete : -0.402874E-08 0.283734E-07 -0.504126E-05 + Pulay + GGA : 0.904701E-05 -0.367447E-01 0.658640E+00 + Van der Waals : -0.105973E-06 -0.157839E-04 -0.280151E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.413701E-06 0.718633E-03 -0.185225E-01 + atom # 384 + Hellmann-Feynman : -0.566316E-01 0.234384E-01 0.427860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468867E-05 0.377149E-05 0.112954E-03 + Hartree pot. SCF incomplete : 0.102757E-06 -0.189678E-06 0.287255E-05 + Pulay + GGA : 0.565868E-01 -0.238667E-01 -0.428523E+00 + Van der Waals : 0.204356E-04 0.580739E-04 -0.347243E-03 + ---------------------------------------------------------------- + Total forces( 384) : -0.195826E-04 -0.366626E-03 -0.894985E-03 + atom # 385 + Hellmann-Feynman : -0.453483E-01 0.181587E-01 0.461604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141009E-04 0.150026E-04 0.198520E-03 + Hartree pot. SCF incomplete : -0.507304E-06 -0.456395E-07 0.176571E-05 + Pulay + GGA : 0.456140E-01 -0.183080E-01 -0.462382E+00 + Van der Waals : 0.357946E-04 0.189897E-04 -0.222924E-03 + ---------------------------------------------------------------- + Total forces( 385) : 0.286932E-03 -0.115344E-03 -0.800982E-03 + atom # 386 + Hellmann-Feynman : -0.745016E-05 -0.146140E-01 -0.384791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987034E-09 0.169522E-04 -0.108528E-03 + Hartree pot. SCF incomplete : 0.106275E-07 -0.602959E-06 -0.379005E-07 + Pulay + GGA : 0.655761E-05 0.143425E-01 0.384462E+00 + Van der Waals : 0.146712E-07 0.622408E-04 0.354692E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.868240E-06 -0.192882E-03 -0.824858E-04 + atom # 387 + Hellmann-Feynman : 0.171918E-01 0.730532E-01 0.769949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301628E-04 -0.281575E-04 0.213696E-03 + Hartree pot. SCF incomplete : -0.878951E-06 0.121785E-05 0.640169E-05 + Pulay + GGA : -0.168392E-01 -0.728325E-01 -0.776012E+00 + Van der Waals : -0.379865E-04 0.192304E-03 0.337929E-03 + ---------------------------------------------------------------- + Total forces( 387) : 0.283611E-03 0.386127E-03 -0.550476E-02 + atom # 388 + Hellmann-Feynman : -0.298661E-01 0.678316E-02 -0.409932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923610E-05 0.139697E-05 -0.247764E-03 + Hartree pot. SCF incomplete : 0.166511E-05 -0.720122E-06 0.430697E-05 + Pulay + GGA : 0.298205E-01 -0.683804E-02 0.409435E+00 + Van der Waals : -0.218543E-04 0.783994E-04 0.197743E-03 + ---------------------------------------------------------------- + Total forces( 388) : -0.565287E-04 0.242006E-04 -0.542244E-03 + atom # 389 + Hellmann-Feynman : -0.179954E-05 0.451462E-01 0.101079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.385026E-08 0.480966E-05 -0.233568E-03 + Hartree pot. SCF incomplete : 0.628752E-07 -0.132938E-06 -0.272504E-05 + Pulay + GGA : 0.716330E-06 -0.452851E-01 -0.103551E+00 + Van der Waals : -0.170600E-06 0.196423E-04 0.143855E-03 + ---------------------------------------------------------------- + Total forces( 389) : -0.119478E-05 -0.114534E-03 -0.256420E-02 + atom # 390 + Hellmann-Feynman : -0.113813E-01 0.109223E+00 -0.142965E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147942E-02 0.106267E-02 0.891793E-02 + Hartree pot. SCF incomplete : 0.180668E-05 0.909046E-06 0.358357E-05 + Pulay + GGA : 0.122114E-01 -0.109104E+00 0.143697E+02 + Van der Waals : 0.223222E-03 0.481972E-03 -0.877579E-01 + ---------------------------------------------------------------- + Total forces( 390) : -0.424279E-03 0.166427E-02 -0.568553E-02 + atom # 391 + Hellmann-Feynman : -0.555076E-02 0.825466E-01 0.244281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.419953E-04 0.230064E-04 0.206126E-02 + Hartree pot. SCF incomplete : -0.127191E-04 -0.284593E-06 0.198126E-06 + Pulay + GGA : 0.581008E-02 -0.824742E-01 -0.255361E+00 + Van der Waals : -0.146151E-04 -0.152282E-03 0.270622E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.273981E-03 -0.571597E-04 -0.631143E-02 + atom # 392 + Hellmann-Feynman : 0.112774E-03 0.599238E-01 -0.183722E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523813E-06 0.127351E-02 -0.741752E-02 + Hartree pot. SCF incomplete : -0.211637E-07 0.200338E-05 0.337077E-05 + Pulay + GGA : -0.803484E-04 -0.606640E-01 0.189863E+01 + Van der Waals : -0.303441E-04 -0.288452E-03 -0.584774E-01 + ---------------------------------------------------------------- + Total forces( 392) : 0.258396E-05 0.246908E-03 -0.447559E-02 + atom # 393 + Hellmann-Feynman : -0.399618E-01 -0.139311E+00 0.198591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100684E-03 0.263810E-03 0.489541E-02 + Hartree pot. SCF incomplete : -0.435477E-06 -0.121014E-05 0.260904E-05 + Pulay + GGA : 0.377563E-01 0.133507E+00 -0.199511E+01 + Van der Waals : 0.518005E-04 -0.172547E-04 0.585262E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.205343E-02 -0.555866E-02 0.542229E-01 + atom # 394 + Hellmann-Feynman : -0.979660E-01 -0.124024E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210077E-03 0.626605E-03 -0.125480E-02 + Hartree pot. SCF incomplete : -0.898930E-07 -0.102037E-07 -0.432953E-06 + Pulay + GGA : 0.941537E-01 0.118482E+00 -0.145244E+02 + Van der Waals : -0.622948E-04 -0.398250E-04 0.885137E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.366458E-02 -0.495590E-02 0.262205E-01 + atom # 395 + Hellmann-Feynman : 0.661473E-01 -0.499455E-01 -0.537699E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212252E-04 0.248994E-06 0.431961E-04 + Hartree pot. SCF incomplete : -0.112822E-06 -0.324803E-06 -0.464581E-06 + Pulay + GGA : -0.663139E-01 0.498555E-01 0.527861E-01 + Van der Waals : -0.350808E-04 0.232220E-04 -0.123653E-05 + ---------------------------------------------------------------- + Total forces( 395) : -0.223005E-03 -0.667689E-04 -0.942347E-03 + atom # 396 + Hellmann-Feynman : -0.194603E-01 -0.454031E-01 -0.210926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171400E-05 -0.271160E-04 -0.142118E-02 + Hartree pot. SCF incomplete : -0.300347E-06 -0.526243E-06 -0.213498E-05 + Pulay + GGA : 0.195265E-01 0.436027E-01 0.181099E+00 + Van der Waals : -0.597392E-05 -0.400410E-05 -0.347689E-02 + ---------------------------------------------------------------- + Total forces( 396) : 0.616258E-04 -0.183207E-02 -0.347271E-01 + atom # 397 + Hellmann-Feynman : -0.453884E-01 -0.415369E-01 -0.684494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303059E-05 -0.324109E-04 -0.294735E-03 + Hartree pot. SCF incomplete : -0.276654E-06 -0.757044E-07 -0.546953E-05 + Pulay + GGA : 0.438158E-01 0.405338E-01 0.667867E+00 + Van der Waals : 0.374589E-05 0.144873E-04 -0.254991E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.157221E-02 -0.102116E-02 -0.171824E-01 + atom # 398 + Hellmann-Feynman : 0.918549E-01 -0.129618E-01 0.497419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266241E-05 0.802117E-05 0.116491E-03 + Hartree pot. SCF incomplete : -0.193197E-06 -0.387999E-06 0.229774E-05 + Pulay + GGA : -0.921193E-01 0.126465E-01 -0.499593E+00 + Van der Waals : -0.831819E-04 0.285217E-04 -0.427406E-03 + ---------------------------------------------------------------- + Total forces( 398) : -0.350363E-03 -0.279120E-03 -0.248307E-02 + atom # 399 + Hellmann-Feynman : 0.363192E-02 0.167712E-01 0.442985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182369E-04 0.541387E-05 0.181353E-03 + Hartree pot. SCF incomplete : -0.977839E-07 -0.284485E-06 0.148408E-05 + Pulay + GGA : -0.396409E-02 -0.167779E-01 -0.444102E+00 + Van der Waals : -0.748808E-04 0.378558E-04 -0.143462E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.388916E-03 0.362234E-04 -0.107740E-02 + atom # 400 + Hellmann-Feynman : -0.592089E-01 0.526699E-01 -0.488498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.939407E-05 0.211051E-05 -0.120174E-03 + Hartree pot. SCF incomplete : -0.272864E-06 -0.461049E-06 -0.288219E-06 + Pulay + GGA : 0.591588E-01 -0.531005E-01 0.487329E+00 + Van der Waals : 0.397906E-04 -0.115335E-04 0.407979E-03 + ---------------------------------------------------------------- + Total forces( 400) : -0.116254E-05 -0.440494E-03 -0.881426E-03 + atom # 401 + Hellmann-Feynman : -0.574039E-01 0.582438E-01 0.803209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244711E-04 0.591636E-04 0.422236E-03 + Hartree pot. SCF incomplete : 0.102259E-05 0.597469E-05 0.503803E-05 + Pulay + GGA : 0.569626E-01 -0.586322E-01 -0.811723E+00 + Van der Waals : 0.727948E-04 0.295759E-03 0.508188E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.343036E-03 -0.274788E-04 -0.757850E-02 + atom # 402 + Hellmann-Feynman : -0.475304E-01 -0.422028E-01 -0.476351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.544354E-05 0.104652E-04 -0.223642E-03 + Hartree pot. SCF incomplete : 0.710186E-06 0.423906E-06 0.404050E-05 + Pulay + GGA : 0.470491E-01 0.419648E-01 0.474221E+00 + Van der Waals : -0.508943E-04 0.207865E-03 0.234925E-03 + ---------------------------------------------------------------- + Total forces( 402) : -0.526099E-03 -0.192986E-04 -0.211470E-02 + atom # 403 + Hellmann-Feynman : -0.340492E-01 0.137744E-01 0.148443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648042E-05 -0.369191E-07 -0.165192E-03 + Hartree pot. SCF incomplete : 0.484536E-06 0.640932E-06 -0.100067E-05 + Pulay + GGA : 0.337942E-01 -0.144471E-01 -0.153613E+00 + Van der Waals : -0.335549E-04 0.221958E-03 0.193162E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.294519E-03 -0.450091E-03 -0.514298E-02 + atom # 404 + Hellmann-Feynman : 0.231832E+00 0.275269E+00 -0.145878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.373548E-04 0.194140E-02 0.405765E-02 + Hartree pot. SCF incomplete : 0.243717E-06 -0.869283E-06 -0.315163E-05 + Pulay + GGA : -0.231169E+00 -0.275550E+00 0.146630E+02 + Van der Waals : 0.435602E-02 0.568861E-02 -0.828968E-01 + ---------------------------------------------------------------- + Total forces( 404) : 0.498200E-02 0.734827E-02 -0.367669E-02 + atom # 405 + Hellmann-Feynman : 0.112728E+00 0.141969E+00 0.260383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191585E-04 -0.306007E-04 0.179287E-02 + Hartree pot. SCF incomplete : -0.485940E-05 -0.499763E-05 0.190117E-05 + Pulay + GGA : -0.112566E+00 -0.141290E+00 -0.271832E+00 + Van der Waals : -0.335545E-03 0.137079E-03 0.245778E-02 + ---------------------------------------------------------------- + Total forces( 405) : -0.197320E-03 0.780469E-03 -0.719714E-02 + atom # 406 + Hellmann-Feynman : 0.935695E-01 0.227218E+00 -0.201241E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.891627E-03 0.150558E-02 -0.834336E-02 + Hartree pot. SCF incomplete : 0.107087E-05 0.463543E-05 0.372501E-05 + Pulay + GGA : -0.929867E-01 -0.229443E+00 0.207024E+01 + Van der Waals : -0.408546E-03 0.762435E-03 -0.573593E-01 + ---------------------------------------------------------------- + Total forces( 406) : -0.716283E-03 0.476596E-04 -0.787146E-02 + atom # 407 + Hellmann-Feynman : -0.140752E+00 0.352738E-01 0.198588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.295232E-03 -0.730013E-04 0.489556E-02 + Hartree pot. SCF incomplete : -0.110398E-05 0.372753E-06 0.300496E-05 + Pulay + GGA : 0.134626E+00 -0.342883E-01 -0.199508E+01 + Van der Waals : 0.501034E-04 -0.157072E-04 0.585236E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.578180E-02 0.897156E-03 0.542197E-01 + atom # 408 + Hellmann-Feynman : -0.103238E+00 -0.595253E-01 0.144348E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.581602E-03 0.294830E-03 -0.931039E-03 + Hartree pot. SCF incomplete : -0.766983E-06 -0.556435E-07 -0.268920E-05 + Pulay + GGA : 0.980792E-01 0.565407E-01 -0.144947E+02 + Van der Waals : -0.972101E-04 -0.103632E-04 0.885359E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.467471E-02 -0.270017E-02 0.276476E-01 + atom # 409 + Hellmann-Feynman : -0.101658E-01 0.822247E-01 -0.537686E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109375E-04 -0.175753E-04 0.430742E-04 + Hartree pot. SCF incomplete : 0.974682E-07 -0.156246E-06 -0.218069E-06 + Pulay + GGA : 0.100031E-01 -0.823243E-01 0.527870E-01 + Van der Waals : 0.226969E-05 -0.409999E-04 -0.106209E-05 + ---------------------------------------------------------------- + Total forces( 409) : -0.171291E-03 -0.158331E-03 -0.939769E-03 + atom # 410 + Hellmann-Feynman : -0.109110E+00 -0.629896E-01 -0.212449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338673E-05 -0.208279E-05 -0.143758E-02 + Hartree pot. SCF incomplete : -0.670463E-06 -0.487008E-06 -0.140380E-05 + Pulay + GGA : 0.105807E+00 0.610403E-01 0.181757E+00 + Van der Waals : -0.849691E-05 -0.505244E-05 -0.346969E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.331529E-02 -0.195694E-02 -0.356001E-01 + atom # 411 + Hellmann-Feynman : -0.142273E-02 -0.866831E-03 -0.679740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173718E-04 -0.100914E-04 -0.298168E-03 + Hartree pot. SCF incomplete : -0.385312E-06 0.133384E-06 -0.510140E-05 + Pulay + GGA : 0.538808E-03 0.322532E-03 0.660730E+00 + Van der Waals : -0.270364E-04 -0.158444E-04 -0.263293E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.928717E-03 -0.570101E-03 -0.195761E-01 + atom # 412 + Hellmann-Feynman : 0.347195E-01 0.860123E-01 0.497449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.507168E-05 -0.606122E-05 0.115913E-03 + Hartree pot. SCF incomplete : 0.895879E-07 -0.672934E-07 0.150239E-05 + Pulay + GGA : -0.351252E-01 -0.860787E-01 -0.499623E+00 + Van der Waals : -0.191103E-04 -0.847281E-04 -0.423552E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.419657E-03 -0.157221E-03 -0.248033E-02 + atom # 413 + Hellmann-Feynman : 0.761736E-02 0.436426E-02 0.446807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.745548E-05 0.473061E-05 0.211318E-03 + Hartree pot. SCF incomplete : -0.185613E-06 -0.888255E-06 0.163234E-05 + Pulay + GGA : -0.796552E-02 -0.456360E-02 -0.447898E+00 + Van der Waals : 0.657829E-05 0.401907E-05 -0.249116E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.334317E-03 -0.191483E-03 -0.112703E-02 + atom # 414 + Hellmann-Feynman : 0.421748E-01 0.243659E-01 -0.512414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.926485E-05 0.544562E-05 -0.136648E-03 + Hartree pot. SCF incomplete : -0.339735E-06 -0.404387E-06 0.115573E-06 + Pulay + GGA : -0.423675E-01 -0.244762E-01 0.510627E+00 + Van der Waals : 0.445727E-05 0.353350E-05 0.441162E-03 + ---------------------------------------------------------------- + Total forces( 414) : -0.179378E-03 -0.101648E-03 -0.148269E-02 + atom # 415 + Hellmann-Feynman : 0.215660E-01 -0.789552E-01 0.803357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586451E-04 -0.763419E-05 0.417283E-03 + Hartree pot. SCF incomplete : 0.787852E-06 0.266766E-05 0.672375E-05 + Pulay + GGA : -0.221264E-01 0.787450E-01 -0.811895E+00 + Van der Waals : 0.282993E-03 -0.175282E-04 0.527608E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.217900E-03 -0.232631E-03 -0.758702E-02 + atom # 416 + Hellmann-Feynman : -0.170954E-01 -0.983515E-02 -0.489990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139958E-04 0.803113E-05 -0.245423E-03 + Hartree pot. SCF incomplete : 0.404033E-06 -0.651940E-06 0.550622E-05 + Pulay + GGA : 0.160926E-01 0.925297E-02 0.486885E+00 + Van der Waals : -0.178811E-04 0.360686E-05 0.273325E-03 + ---------------------------------------------------------------- + Total forces( 416) : -0.100627E-02 -0.571193E-03 -0.307086E-02 + atom # 417 + Hellmann-Feynman : 0.654190E-01 0.377833E-01 0.554435E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196568E-04 0.122245E-04 -0.154562E-03 + Hartree pot. SCF incomplete : 0.948647E-06 0.638083E-06 0.190194E-05 + Pulay + GGA : -0.668491E-01 -0.386141E-01 -0.625988E-01 + Van der Waals : -0.639443E-04 -0.322529E-05 0.227869E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.147345E-02 -0.821187E-03 -0.708013E-02 + atom # 418 + Hellmann-Feynman : 0.354369E+00 0.628038E-01 -0.145877E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160777E-02 -0.930312E-03 0.406758E-02 + Hartree pot. SCF incomplete : -0.887912E-06 0.246513E-06 -0.415105E-05 + Pulay + GGA : -0.354249E+00 -0.619334E-01 0.146629E+02 + Van der Waals : 0.705119E-02 0.778841E-03 -0.829810E-01 + ---------------------------------------------------------------- + Total forces( 418) : 0.877795E-02 0.719163E-03 -0.369605E-02 + atom # 419 + Hellmann-Feynman : 0.938820E-01 0.540181E-01 0.400039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187872E-03 0.108564E-03 0.217994E-02 + Hartree pot. SCF incomplete : -0.127490E-06 0.441828E-05 -0.491480E-06 + Pulay + GGA : -0.893504E-01 -0.514260E-01 -0.406731E+00 + Van der Waals : 0.350164E-04 0.748680E-04 0.254002E-02 + ---------------------------------------------------------------- + Total forces( 419) : 0.475429E-02 0.277992E-02 -0.197282E-02 + atom # 420 + Hellmann-Feynman : 0.810330E+00 0.467677E+00 -0.122973E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.810060E-03 -0.446075E-03 -0.429367E-02 + Hartree pot. SCF incomplete : 0.206983E-06 0.743781E-06 -0.177945E-05 + Pulay + GGA : -0.798997E+00 -0.461265E+00 0.129857E+01 + Van der Waals : 0.191115E-02 0.121108E-02 -0.530076E-01 + ---------------------------------------------------------------- + Total forces( 420) : 0.124341E-01 0.717832E-02 0.115403E-01 + atom # 421 + Hellmann-Feynman : -0.141022E+00 0.815266E-01 0.195244E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308408E-03 -0.196888E-03 0.485310E-02 + Hartree pot. SCF incomplete : -0.608025E-06 0.254892E-06 0.378669E-05 + Pulay + GGA : 0.134832E+00 -0.779573E-01 -0.196375E+01 + Van der Waals : 0.492813E-04 -0.285667E-04 0.584891E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.583289E-02 0.334406E-02 0.520409E-01 + atom # 422 + Hellmann-Feynman : -0.790560E-01 0.457325E-01 0.146394E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466248E-03 -0.309981E-03 0.515682E-03 + Hartree pot. SCF incomplete : -0.467754E-06 -0.281778E-06 -0.174024E-06 + Pulay + GGA : 0.755334E-01 -0.436986E-01 -0.146959E+02 + Van der Waals : -0.699950E-04 0.406317E-04 0.885813E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.312676E-02 0.176429E-02 0.325694E-01 + atom # 423 + Hellmann-Feynman : 0.226078E-01 -0.130472E-01 -0.360503E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270180E-04 0.160832E-04 0.371458E-04 + Hartree pot. SCF incomplete : -0.123564E-06 0.606498E-07 0.842311E-06 + Pulay + GGA : -0.227574E-01 0.131319E-01 0.349100E-01 + Van der Waals : 0.132770E-04 -0.743546E-05 -0.132897E-04 + ---------------------------------------------------------------- + Total forces( 423) : -0.163402E-03 0.933587E-04 -0.111559E-02 + atom # 424 + Hellmann-Feynman : -0.723752E-01 0.181403E-01 -0.183264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202855E-04 -0.410869E-05 -0.143778E-02 + Hartree pot. SCF incomplete : -0.563955E-08 0.747227E-06 -0.145274E-06 + Pulay + GGA : 0.688403E-01 -0.181038E-01 0.152507E+00 + Van der Waals : -0.435966E-05 -0.196332E-05 -0.346597E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.355953E-02 0.311782E-04 -0.356614E-01 + atom # 425 + Hellmann-Feynman : -0.809374E-01 0.466444E-01 -0.740182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208475E-05 -0.126435E-05 -0.309437E-03 + Hartree pot. SCF incomplete : -0.164537E-06 0.268088E-07 -0.599391E-05 + Pulay + GGA : 0.779288E-01 -0.449420E-01 0.718982E+00 + Van der Waals : -0.148521E-04 0.829798E-05 -0.256207E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.302153E-02 0.170947E-02 -0.217712E-01 + atom # 426 + Hellmann-Feynman : 0.910364E-01 -0.526014E-01 0.510166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733700E-05 0.416021E-05 0.125464E-03 + Hartree pot. SCF incomplete : 0.412454E-08 0.116199E-06 0.225137E-05 + Pulay + GGA : -0.916857E-01 0.529766E-01 -0.512497E+00 + Van der Waals : -0.397708E-04 0.252164E-04 -0.467219E-03 + ---------------------------------------------------------------- + Total forces( 426) : -0.696448E-03 0.404681E-03 -0.267062E-02 + atom # 427 + Hellmann-Feynman : -0.270489E-01 0.132561E-01 0.481825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185621E-05 0.309638E-06 0.211597E-03 + Hartree pot. SCF incomplete : -0.341772E-06 0.278472E-06 0.126639E-05 + Pulay + GGA : 0.267783E-01 -0.130563E-01 -0.483293E+00 + Van der Waals : 0.417150E-04 0.469229E-05 -0.195173E-03 + ---------------------------------------------------------------- + Total forces( 427) : -0.227384E-03 0.205154E-03 -0.145027E-02 + atom # 428 + Hellmann-Feynman : -0.360532E-01 0.207383E-01 -0.535578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818215E-05 0.477013E-05 -0.147931E-03 + Hartree pot. SCF incomplete : -0.921589E-07 0.154199E-06 0.690342E-06 + Pulay + GGA : 0.359260E-01 -0.206668E-01 0.534103E+00 + Van der Waals : 0.400060E-04 -0.201782E-04 0.481687E-03 + ---------------------------------------------------------------- + Total forces( 428) : -0.954291E-04 0.562321E-04 -0.114041E-02 + atom # 429 + Hellmann-Feynman : -0.466048E-01 0.267161E-01 0.826326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391183E-04 -0.252339E-04 0.333064E-03 + Hartree pot. SCF incomplete : 0.112317E-05 -0.222262E-05 0.686559E-05 + Pulay + GGA : 0.463948E-01 -0.265668E-01 -0.836080E+00 + Van der Waals : 0.400436E-03 -0.257075E-03 0.371551E-03 + ---------------------------------------------------------------- + Total forces( 429) : 0.230678E-03 -0.135220E-03 -0.904260E-02 + atom # 430 + Hellmann-Feynman : 0.607355E-01 -0.205862E-01 -0.502133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189455E-04 -0.285441E-04 -0.242335E-03 + Hartree pot. SCF incomplete : 0.242036E-06 0.239721E-06 0.494161E-05 + Pulay + GGA : -0.614824E-01 0.207355E-01 0.498295E+00 + Van der Waals : -0.120477E-04 0.761309E-05 0.280601E-03 + ---------------------------------------------------------------- + Total forces( 430) : -0.739774E-03 0.128566E-03 -0.379479E-02 + atom # 431 + Hellmann-Feynman : -0.410429E-01 0.236274E-01 0.105432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318260E-04 -0.194527E-04 -0.140027E-03 + Hartree pot. SCF incomplete : 0.348229E-06 0.524196E-06 0.394003E-05 + Pulay + GGA : 0.404441E-01 -0.232609E-01 -0.113566E+00 + Van der Waals : 0.100230E-03 -0.637712E-04 0.404291E-04 + ---------------------------------------------------------------- + Total forces( 431) : -0.466436E-03 0.283755E-03 -0.822912E-02 + atom # 432 + Hellmann-Feynman : 0.101438E+01 -0.585617E+00 -0.138213E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456124E-02 -0.258609E-02 0.576777E-02 + Hartree pot. SCF incomplete : 0.120947E-07 -0.478458E-06 -0.328259E-06 + Pulay + GGA : -0.103997E+01 0.600337E+00 0.138801E+02 + Van der Waals : 0.975059E-02 -0.563735E-02 -0.795768E-01 + ---------------------------------------------------------------- + Total forces( 432) : -0.112742E-01 0.649620E-02 -0.149502E-01 + atom # 433 + Hellmann-Feynman : -0.290005E+00 -0.691156E-01 0.281471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.581346E-05 -0.197010E-03 0.210305E-02 + Hartree pot. SCF incomplete : 0.885566E-06 -0.416541E-06 0.778980E-06 + Pulay + GGA : 0.293233E+00 0.695744E-01 -0.289673E+00 + Van der Waals : 0.854527E-03 -0.439461E-04 0.295540E-02 + ---------------------------------------------------------------- + Total forces( 433) : 0.407854E-02 0.217471E-03 -0.314315E-02 + atom # 434 + Hellmann-Feynman : 0.576491E-01 -0.337644E-01 -0.245625E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143131E-04 0.438179E-05 -0.141728E-01 + Hartree pot. SCF incomplete : 0.133676E-05 -0.231391E-05 -0.218696E-05 + Pulay + GGA : -0.562707E-01 0.329849E-01 0.252089E+01 + Van der Waals : 0.383710E-02 -0.218201E-02 -0.412081E-01 + ---------------------------------------------------------------- + Total forces( 434) : 0.523121E-02 -0.295937E-02 0.926033E-02 + atom # 435 + Hellmann-Feynman : -0.201447E-01 0.792067E-01 0.191501E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.349583E-03 -0.142563E-03 0.524342E-02 + Hartree pot. SCF incomplete : -0.304356E-06 0.493512E-06 0.310839E-05 + Pulay + GGA : 0.182011E-01 -0.762762E-01 -0.192511E+01 + Van der Waals : 0.321648E-04 -0.370481E-04 0.585703E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.156213E-02 0.275135E-02 0.537211E-01 + atom # 436 + Hellmann-Feynman : -0.585351E-01 0.146994E+00 0.144634E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473174E-03 -0.556268E-03 -0.125465E-02 + Hartree pot. SCF incomplete : -0.502788E-06 -0.711942E-07 -0.396594E-06 + Pulay + GGA : 0.556463E-01 -0.140921E+00 -0.145244E+02 + Van der Waals : -0.807981E-04 0.753248E-04 0.885156E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.249698E-02 0.559205E-02 0.262248E-01 + atom # 437 + Hellmann-Feynman : 0.735226E-01 0.413376E-01 -0.155272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418726E-05 -0.103487E-05 0.382809E-04 + Hartree pot. SCF incomplete : -0.486409E-07 -0.280416E-07 -0.150697E-06 + Pulay + GGA : -0.738445E-01 -0.413908E-01 0.154783E+00 + Van der Waals : -0.128965E-04 -0.181797E-04 0.101812E-03 + ---------------------------------------------------------------- + Total forces( 437) : -0.339124E-03 -0.723867E-04 -0.349911E-03 + atom # 438 + Hellmann-Feynman : -0.997050E-02 0.571013E-02 -0.153942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243060E-04 0.138792E-04 -0.142441E-02 + Hartree pot. SCF incomplete : 0.150722E-06 -0.199167E-06 -0.205371E-05 + Pulay + GGA : 0.952004E-02 -0.549504E-02 0.127872E+00 + Van der Waals : -0.642025E-05 0.353354E-05 -0.347062E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.481033E-03 0.232310E-03 -0.309671E-01 + atom # 439 + Hellmann-Feynman : -0.132628E-01 0.600301E-01 -0.684475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267316E-04 0.188206E-04 -0.295187E-03 + Hartree pot. SCF incomplete : -0.421764E-06 -0.461791E-06 -0.540267E-05 + Pulay + GGA : 0.132104E-01 -0.582156E-01 0.667848E+00 + Van der Waals : 0.968750E-05 -0.104041E-04 -0.253887E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.698795E-04 0.182247E-02 -0.171813E-01 + atom # 440 + Hellmann-Feynman : 0.485689E-01 0.372841E-01 0.427868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271177E-06 -0.575349E-05 0.111563E-03 + Hartree pot. SCF incomplete : 0.300053E-06 0.453666E-06 0.268982E-05 + Pulay + GGA : -0.489217E-01 -0.370271E-01 -0.428535E+00 + Van der Waals : 0.418785E-04 -0.482244E-04 -0.340094E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.310892E-03 0.203469E-03 -0.892507E-03 + atom # 441 + Hellmann-Feynman : 0.366899E-01 -0.212192E-01 0.497479E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118005E-04 -0.660716E-05 0.203912E-03 + Hartree pot. SCF incomplete : 0.140960E-06 0.107510E-06 0.969933E-06 + Pulay + GGA : -0.368580E-01 0.213126E-01 -0.498319E+00 + Van der Waals : 0.452049E-04 -0.252727E-04 -0.227655E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.110987E-03 0.616257E-04 -0.862087E-03 + atom # 442 + Hellmann-Feynman : 0.751908E-01 0.248272E-01 -0.488471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346655E-05 -0.956357E-05 -0.121362E-03 + Hartree pot. SCF incomplete : -0.379424E-07 0.651946E-06 0.425444E-06 + Pulay + GGA : -0.755410E-01 -0.245678E-01 0.487304E+00 + Van der Waals : -0.296806E-04 -0.295925E-04 0.408839E-03 + ---------------------------------------------------------------- + Total forces( 442) : -0.383420E-03 0.220924E-03 -0.879133E-03 + atom # 443 + Hellmann-Feynman : 0.546404E-01 -0.513094E-01 0.769878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127348E-04 0.406314E-04 0.213215E-03 + Hartree pot. SCF incomplete : -0.866404E-07 -0.193216E-05 0.714031E-05 + Pulay + GGA : -0.546786E-01 0.509516E-01 -0.775958E+00 + Van der Waals : 0.217068E-03 -0.958569E-04 0.343785E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.165997E-03 -0.414898E-03 -0.551593E-02 + atom # 444 + Hellmann-Feynman : -0.178743E-01 0.102646E-01 -0.491813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117694E-04 0.524394E-05 -0.223722E-03 + Hartree pot. SCF incomplete : 0.106534E-06 0.101543E-05 0.592662E-05 + Pulay + GGA : 0.174787E-01 -0.100307E-01 0.489877E+00 + Van der Waals : 0.176223E-03 -0.102078E-03 0.303728E-03 + ---------------------------------------------------------------- + Total forces( 444) : -0.231062E-03 0.138058E-03 -0.185009E-02 + atom # 445 + Hellmann-Feynman : 0.288616E-01 0.225731E-01 0.148526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115026E-05 0.674473E-05 -0.169034E-03 + Hartree pot. SCF incomplete : 0.125198E-05 0.909415E-07 0.977905E-06 + Pulay + GGA : -0.293163E-01 -0.219993E-01 -0.153721E+00 + Van der Waals : 0.192387E-03 -0.942791E-04 0.222514E-03 + ---------------------------------------------------------------- + Total forces( 445) : -0.262204E-03 0.486392E-03 -0.514062E-02 + atom # 446 + Hellmann-Feynman : 0.997757E-01 -0.445732E-01 -0.142967E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159018E-02 0.809574E-03 0.889345E-02 + Hartree pot. SCF incomplete : -0.965656E-06 -0.148620E-05 0.183472E-05 + Pulay + GGA : -0.100088E+00 0.437380E-01 0.143699E+02 + Van der Waals : 0.348243E-03 -0.392913E-03 -0.878096E-01 + ---------------------------------------------------------------- + Total forces( 446) : 0.162536E-02 -0.420061E-03 -0.570276E-02 + atom # 447 + Hellmann-Feynman : 0.134086E+00 -0.773914E-01 0.219591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.295325E-03 0.168566E-03 0.168946E-02 + Hartree pot. SCF incomplete : 0.293122E-06 -0.460804E-05 0.671297E-06 + Pulay + GGA : -0.132872E+00 0.767254E-01 -0.230967E+00 + Van der Waals : 0.260074E-03 -0.153998E-03 0.253274E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.117917E-02 -0.656110E-03 -0.715301E-02 + atom # 448 + Hellmann-Feynman : 0.150209E+00 -0.194817E+00 -0.201246E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170648E-02 0.132984E-04 -0.830645E-02 + Hartree pot. SCF incomplete : 0.147150E-05 -0.424983E-05 0.353655E-05 + Pulay + GGA : -0.152329E+00 0.195576E+00 0.207034E+01 + Van der Waals : 0.822095E-03 -0.956240E-04 -0.574388E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.410381E-03 0.672326E-03 -0.786264E-02 + atom # 449 + Hellmann-Feynman : 0.506495E-01 0.294191E-01 0.200093E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113855E-03 0.469316E-04 0.538247E-02 + Hartree pot. SCF incomplete : -0.150998E-06 0.133628E-06 0.431166E-05 + Pulay + GGA : -0.485749E-01 -0.282249E-01 -0.200654E+01 + Van der Waals : 0.218613E-04 -0.327538E-04 0.586177E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.221015E-02 0.120852E-02 0.583938E-01 + atom # 450 + Hellmann-Feynman : -0.903087E-01 0.140247E+00 0.142289E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209209E-03 -0.333217E-03 -0.272761E-02 + Hartree pot. SCF incomplete : -0.777711E-06 0.174047E-06 -0.565116E-06 + Pulay + GGA : 0.867819E-01 -0.135905E+00 -0.142996E+02 + Van der Waals : -0.492283E-04 0.514842E-04 0.884524E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.336755E-02 0.406100E-02 0.150101E-01 + atom # 451 + Hellmann-Feynman : 0.637273E-01 0.368272E-01 -0.138171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101943E-04 0.664180E-05 0.531359E-04 + Hartree pot. SCF incomplete : 0.238924E-06 0.651626E-07 -0.213114E-06 + Pulay + GGA : -0.640673E-01 -0.370232E-01 0.137633E+00 + Van der Waals : -0.521150E-04 -0.313690E-04 0.585747E-04 + ---------------------------------------------------------------- + Total forces( 451) : -0.381654E-03 -0.220628E-03 -0.426260E-03 + atom # 452 + Hellmann-Feynman : 0.546654E-02 0.509206E-01 -0.241500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199082E-04 -0.191922E-06 -0.140987E-02 + Hartree pot. SCF incomplete : -0.720336E-07 0.634462E-06 -0.366027E-05 + Pulay + GGA : -0.567039E-02 -0.483085E-01 0.212304E+00 + Van der Waals : 0.838756E-05 -0.219591E-05 -0.348539E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.175631E-03 0.261033E-02 -0.340950E-01 + atom # 453 + Hellmann-Feynman : 0.291770E-01 0.844484E-02 -0.675632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454531E-05 0.175362E-05 -0.285790E-03 + Hartree pot. SCF incomplete : 0.647206E-07 -0.864731E-07 -0.504214E-05 + Pulay + GGA : -0.277886E-01 -0.800189E-02 0.660836E+00 + Van der Waals : 0.253352E-04 0.954989E-05 -0.271611E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.140928E-02 0.454175E-03 -0.153588E-01 + atom # 454 + Hellmann-Feynman : 0.536908E-01 0.310269E-01 0.410927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129167E-04 0.763584E-05 0.522201E-04 + Hartree pot. SCF incomplete : 0.646847E-07 -0.359052E-06 0.191982E-05 + Pulay + GGA : -0.537289E-01 -0.310436E-01 -0.410956E+00 + Van der Waals : 0.908497E-05 0.250077E-05 -0.294507E-03 + ---------------------------------------------------------------- + Total forces( 454) : -0.160008E-04 -0.695548E-05 -0.270121E-03 + atom # 455 + Hellmann-Feynman : 0.383762E-01 0.302104E-01 0.461577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195365E-04 0.540547E-05 0.198385E-03 + Hartree pot. SCF incomplete : 0.778178E-08 0.776800E-06 0.144269E-05 + Pulay + GGA : -0.386383E-01 -0.303634E-01 -0.462355E+00 + Van der Waals : -0.134419E-05 -0.428173E-04 -0.222099E-03 + ---------------------------------------------------------------- + Total forces( 455) : -0.243918E-03 -0.189593E-03 -0.800109E-03 + atom # 456 + Hellmann-Feynman : 0.624636E-01 -0.360468E-01 -0.412189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552109E-05 -0.249218E-05 -0.118893E-03 + Hartree pot. SCF incomplete : 0.682850E-07 0.250552E-06 0.644238E-06 + Pulay + GGA : -0.627947E-01 0.361186E-01 0.411256E+00 + Van der Waals : -0.228467E-04 0.211971E-04 0.366149E-03 + ---------------------------------------------------------------- + Total forces( 456) : -0.348361E-03 0.907457E-04 -0.684382E-03 + atom # 457 + Hellmann-Feynman : 0.269568E-02 0.155646E-02 0.592413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321151E-05 0.133875E-05 0.387389E-03 + Hartree pot. SCF incomplete : 0.461093E-05 0.140829E-05 0.132185E-04 + Pulay + GGA : -0.307400E-02 -0.173271E-02 -0.599261E+00 + Van der Waals : 0.826484E-04 0.305079E-04 0.268451E-03 + ---------------------------------------------------------------- + Total forces( 457) : -0.287854E-03 -0.142997E-03 -0.617902E-02 + atom # 458 + Hellmann-Feynman : 0.207409E-01 0.224985E-01 -0.409976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346417E-05 -0.995826E-05 -0.247872E-03 + Hartree pot. SCF incomplete : -0.159480E-05 -0.758431E-07 0.378299E-05 + Pulay + GGA : -0.207872E-01 -0.224161E-01 0.409469E+00 + Van der Waals : 0.902860E-04 -0.266369E-04 0.207824E-03 + ---------------------------------------------------------------- + Total forces( 458) : 0.389645E-04 0.456912E-04 -0.543192E-03 + atom # 459 + Hellmann-Feynman : 0.363740E-01 -0.169237E-01 0.183100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128656E-04 0.128317E-04 -0.191341E-03 + Hartree pot. SCF incomplete : -0.361692E-06 -0.112066E-05 -0.334838E-05 + Pulay + GGA : -0.366822E-01 0.168047E-01 -0.185908E+00 + Van der Waals : 0.963945E-04 0.426613E-05 0.335830E-04 + ---------------------------------------------------------------- + Total forces( 459) : -0.199362E-03 -0.103057E-03 -0.296974E-02 + atom # 460 + Hellmann-Feynman : 0.123680E+00 0.713228E-01 -0.143063E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298529E-03 0.210407E-03 0.591620E-02 + Hartree pot. SCF incomplete : -0.543456E-06 -0.497328E-06 0.395195E-05 + Pulay + GGA : -0.123775E+00 -0.713436E-01 0.143830E+02 + Van der Waals : 0.905004E-04 0.967217E-06 -0.885705E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.294046E-03 0.190088E-03 -0.599728E-02 + atom # 461 + Hellmann-Feynman : 0.743054E-01 -0.365225E-01 0.244223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869573E-06 -0.486739E-04 0.206235E-02 + Hartree pot. SCF incomplete : 0.492638E-05 0.557546E-05 -0.139087E-05 + Pulay + GGA : -0.744367E-01 0.363054E-01 -0.255297E+00 + Van der Waals : -0.910319E-04 0.886619E-04 0.269479E-02 + ---------------------------------------------------------------- + Total forces( 461) : -0.216544E-03 -0.171535E-03 -0.631827E-02 + atom # 462 + Hellmann-Feynman : 0.785322E-02 0.241392E-01 -0.191402E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704878E-03 0.311219E-03 -0.659539E-02 + Hartree pot. SCF incomplete : -0.132710E-06 0.602577E-05 -0.558807E-05 + Pulay + GGA : -0.825625E-02 -0.255271E-01 0.197559E+01 + Van der Waals : 0.729560E-04 0.196025E-03 -0.583008E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.374672E-03 -0.874558E-03 -0.333475E-02 + atom # 463 + Hellmann-Feynman : 0.584356E-01 -0.568160E-01 0.191503E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.675392E-04 0.345584E-03 0.524342E-02 + Hartree pot. SCF incomplete : 0.170392E-06 -0.220460E-06 0.287784E-05 + Pulay + GGA : -0.568653E-01 0.536621E-01 -0.192512E+01 + Van der Waals : 0.242820E-04 -0.216603E-04 0.585724E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.166233E-02 -0.283016E-02 0.537230E-01 + atom # 464 + Hellmann-Feynman : 0.761974E-01 -0.148134E+00 0.142291E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148550E-03 0.286226E-03 -0.272753E-02 + Hartree pot. SCF incomplete : 0.309524E-06 -0.444260E-06 -0.581136E-06 + Pulay + GGA : -0.742012E-01 0.142906E+00 -0.142998E+02 + Van der Waals : -0.164213E-04 -0.326443E-05 0.884519E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.183153E-02 -0.494559E-02 0.150157E-01 + atom # 465 + Hellmann-Feynman : 0.726048E-01 0.430051E-01 -0.155188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360071E-05 -0.215801E-05 0.384190E-04 + Hartree pot. SCF incomplete : 0.167241E-06 -0.743069E-07 -0.107222E-05 + Pulay + GGA : -0.728103E-01 -0.432602E-01 0.154702E+00 + Van der Waals : -0.215759E-04 -0.997680E-06 0.101068E-03 + ---------------------------------------------------------------- + Total forces( 465) : -0.230458E-03 -0.258296E-03 -0.347830E-03 + atom # 466 + Hellmann-Feynman : 0.468079E-01 -0.206586E-01 -0.241560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987865E-05 0.172556E-04 -0.140981E-02 + Hartree pot. SCF incomplete : 0.752270E-06 -0.417551E-06 -0.362818E-05 + Pulay + GGA : -0.446113E-01 0.191151E-01 0.212363E+00 + Van der Waals : 0.269434E-05 0.816472E-05 -0.348653E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.220991E-02 -0.151853E-02 -0.340974E-01 + atom # 467 + Hellmann-Feynman : 0.218992E-01 0.210231E-01 -0.675674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672368E-06 -0.469924E-05 -0.285743E-03 + Hartree pot. SCF incomplete : 0.259644E-06 0.951446E-07 -0.531897E-05 + Pulay + GGA : -0.207932E-01 -0.200889E-01 0.660877E+00 + Van der Waals : 0.210883E-04 0.169101E-04 -0.272578E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.112667E-02 0.946505E-03 -0.153605E-01 + atom # 468 + Hellmann-Feynman : 0.566201E-01 0.234215E-01 0.427857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470805E-05 0.377990E-05 0.112935E-03 + Hartree pot. SCF incomplete : -0.737630E-07 -0.178479E-06 0.286340E-05 + Pulay + GGA : -0.565749E-01 -0.238496E-01 -0.428518E+00 + Van der Waals : -0.209551E-04 0.578992E-04 -0.347311E-03 + ---------------------------------------------------------------- + Total forces( 468) : 0.194373E-04 -0.366622E-03 -0.893114E-03 + atom # 469 + Hellmann-Feynman : 0.453482E-01 0.181527E-01 0.461583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141027E-04 0.150131E-04 0.198511E-03 + Hartree pot. SCF incomplete : 0.527656E-06 -0.509398E-07 0.175324E-05 + Pulay + GGA : -0.456133E-01 -0.183024E-01 -0.462360E+00 + Van der Waals : -0.362449E-04 0.187459E-04 -0.222996E-03 + ---------------------------------------------------------------- + Total forces( 469) : -0.286622E-03 -0.115964E-03 -0.800060E-03 + atom # 470 + Hellmann-Feynman : -0.677744E-04 0.721566E-01 -0.412223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780552E-06 0.617974E-05 -0.118001E-03 + Hartree pot. SCF incomplete : -0.335726E-06 -0.310299E-06 0.307099E-06 + Pulay + GGA : -0.365206E-04 -0.724758E-01 0.411290E+00 + Van der Waals : 0.954442E-05 -0.325590E-04 0.365287E-03 + ---------------------------------------------------------------- + Total forces( 470) : -0.943058E-04 -0.345860E-03 -0.684570E-03 + atom # 471 + Hellmann-Feynman : -0.171999E-01 0.730693E-01 0.769942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.301449E-04 -0.281360E-04 0.213685E-03 + Hartree pot. SCF incomplete : 0.883432E-06 0.109765E-05 0.628000E-05 + Pulay + GGA : 0.168408E-01 -0.728481E-01 -0.776005E+00 + Van der Waals : 0.376889E-04 0.192203E-03 0.338563E-03 + ---------------------------------------------------------------- + Total forces( 471) : -0.290389E-03 0.386420E-03 -0.550491E-02 + atom # 472 + Hellmann-Feynman : 0.298486E-01 0.677885E-02 -0.409923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922343E-05 0.139668E-05 -0.247746E-03 + Hartree pot. SCF incomplete : -0.167967E-05 -0.763349E-06 0.433044E-05 + Pulay + GGA : -0.298046E-01 -0.683418E-02 0.409425E+00 + Van der Waals : 0.216653E-04 0.782664E-04 0.197732E-03 + ---------------------------------------------------------------- + Total forces( 472) : 0.546973E-04 0.235695E-04 -0.543989E-03 + atom # 473 + Hellmann-Feynman : 0.342959E-02 0.400374E-01 0.183091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188044E-04 0.403255E-05 -0.191163E-03 + Hartree pot. SCF incomplete : -0.201796E-05 0.214054E-06 -0.378535E-05 + Pulay + GGA : -0.370836E-02 -0.401945E-01 -0.185887E+00 + Van der Waals : 0.648556E-04 0.546273E-04 0.219361E-04 + ---------------------------------------------------------------- + Total forces( 473) : -0.197123E-03 -0.981891E-04 -0.296841E-02 + atom # 474 + Hellmann-Feynman : 0.111552E-01 0.109055E+00 -0.142966E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147934E-02 0.106076E-02 0.891749E-02 + Hartree pot. SCF incomplete : -0.174797E-05 0.943389E-06 0.364762E-05 + Pulay + GGA : -0.120783E-01 -0.108896E+00 0.143698E+02 + Van der Waals : -0.118307E-03 0.445245E-03 -0.877929E-01 + ---------------------------------------------------------------- + Total forces( 474) : 0.436150E-03 0.166648E-02 -0.568461E-02 + atom # 475 + Hellmann-Feynman : 0.552359E-02 0.825521E-01 0.244292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.422919E-04 0.230315E-04 0.206119E-02 + Hartree pot. SCF incomplete : 0.127231E-04 -0.581148E-06 0.149122E-06 + Pulay + GGA : -0.579381E-02 -0.824788E-01 -0.255376E+00 + Van der Waals : 0.166422E-04 -0.152774E-03 0.270910E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.283148E-03 -0.570766E-04 -0.631340E-02 + atom # 476 + Hellmann-Feynman : 0.249551E-01 -0.556797E-02 -0.191407E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606978E-03 0.470293E-03 -0.658962E-02 + Hartree pot. SCF incomplete : 0.640830E-05 -0.296998E-05 -0.617172E-05 + Pulay + GGA : -0.263444E-01 0.591998E-02 0.197562E+01 + Van der Waals : 0.166926E-03 0.368746E-05 -0.582820E-01 + ---------------------------------------------------------------- + Total forces( 476) : -0.609023E-03 0.823024E-03 -0.333134E-02 + atom # 477 + Hellmann-Feynman : 0.383145E-05 -0.162659E+00 0.195252E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352799E-08 0.337000E-03 0.485302E-02 + Hartree pot. SCF incomplete : 0.343888E-08 -0.828319E-06 0.295064E-05 + Pulay + GGA : -0.365879E-05 0.155509E+00 -0.196382E+01 + Van der Waals : 0.397884E-04 -0.112635E-04 0.584920E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.399681E-04 -0.682507E-02 0.520473E-01 + atom # 478 + Hellmann-Feynman : 0.979369E-01 -0.124026E+00 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210091E-03 0.626615E-03 -0.125486E-02 + Hartree pot. SCF incomplete : 0.895363E-07 -0.353404E-08 -0.441730E-06 + Pulay + GGA : -0.941249E-01 0.118483E+00 -0.145244E+02 + Van der Waals : -0.117253E-04 -0.407015E-04 0.885146E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.359028E-02 -0.495702E-02 0.262223E-01 + atom # 479 + Hellmann-Feynman : 0.135375E-04 0.261558E-01 -0.361017E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477752E-08 -0.305092E-04 0.371109E-04 + Hartree pot. SCF incomplete : -0.271875E-08 -0.286570E-06 0.121111E-06 + Pulay + GGA : -0.145770E-04 -0.263289E-01 0.349663E-01 + Van der Waals : -0.833977E-07 0.159273E-04 -0.151288E-04 + ---------------------------------------------------------------- + Total forces( 479) : -0.112083E-05 -0.187915E-03 -0.111333E-02 + atom # 480 + Hellmann-Feynman : -0.460648E-05 -0.114950E-01 -0.153981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297307E-08 -0.281853E-04 -0.142439E-02 + Hartree pot. SCF incomplete : 0.630459E-08 -0.967402E-07 -0.158389E-05 + Pulay + GGA : 0.331550E-05 0.109334E-01 0.127910E+00 + Van der Waals : 0.464101E-07 -0.557986E-05 -0.347113E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.123529E-05 -0.595458E-03 -0.309689E-01 + atom # 481 + Hellmann-Feynman : 0.453788E-01 -0.415265E-01 -0.684481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302468E-05 -0.324138E-04 -0.294735E-03 + Hartree pot. SCF incomplete : 0.272039E-06 -0.833951E-07 -0.547132E-05 + Pulay + GGA : -0.438057E-01 0.405236E-01 0.667854E+00 + Van der Waals : -0.387301E-05 0.144828E-04 -0.255031E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.157260E-02 -0.102096E-02 -0.171822E-01 + atom # 482 + Hellmann-Feynman : -0.450581E-05 0.105157E+00 0.510164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384279E-08 -0.726272E-05 0.126785E-03 + Hartree pot. SCF incomplete : 0.182669E-07 -0.181384E-06 0.265283E-05 + Pulay + GGA : 0.474572E-05 -0.105905E+00 -0.512499E+00 + Van der Waals : -0.338357E-06 -0.441383E-04 -0.468757E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.840219E-07 -0.799827E-03 -0.267442E-02 + atom # 483 + Hellmann-Feynman : -0.618471E-05 0.423469E-01 0.497428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148627E-08 0.142922E-04 0.204017E-03 + Hartree pot. SCF incomplete : 0.199247E-07 -0.318968E-06 0.207468E-05 + Pulay + GGA : 0.527660E-05 -0.425404E-01 -0.498268E+00 + Van der Waals : -0.224481E-06 0.522542E-04 -0.228332E-03 + ---------------------------------------------------------------- + Total forces( 483) : -0.111416E-05 -0.127306E-03 -0.861849E-03 + atom # 484 + Hellmann-Feynman : 0.591944E-01 0.526795E-01 -0.488482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.939684E-05 0.210517E-05 -0.120174E-03 + Hartree pot. SCF incomplete : 0.293315E-06 -0.475336E-06 -0.302188E-06 + Pulay + GGA : -0.591452E-01 -0.531094E-01 0.487313E+00 + Van der Waals : -0.399590E-04 -0.116230E-04 0.407889E-03 + ---------------------------------------------------------------- + Total forces( 484) : 0.140834E-06 -0.439909E-03 -0.881743E-03 + atom # 485 + Hellmann-Feynman : -0.214486E-05 -0.535542E-01 0.826133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338331E-07 0.561547E-04 0.338942E-03 + Hartree pot. SCF incomplete : -0.982598E-07 0.350982E-05 0.578171E-05 + Pulay + GGA : -0.196565E-05 0.533071E-01 -0.835848E+00 + Van der Waals : 0.595451E-06 0.501660E-03 0.335859E-03 + ---------------------------------------------------------------- + Total forces( 485) : -0.357949E-05 0.314185E-03 -0.903429E-02 + atom # 486 + Hellmann-Feynman : -0.138262E-04 -0.205792E-01 -0.491851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266078E-08 -0.110234E-04 -0.221986E-03 + Hartree pot. SCF incomplete : -0.302326E-07 -0.777877E-06 0.623393E-05 + Pulay + GGA : 0.122993E-04 0.201315E-01 0.489923E+00 + Van der Waals : 0.213599E-07 0.201897E-03 0.281260E-03 + ---------------------------------------------------------------- + Total forces( 486) : -0.153843E-05 -0.257587E-03 -0.186329E-02 + atom # 487 + Hellmann-Feynman : 0.340314E-01 0.137877E-01 0.148435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646704E-05 -0.262928E-07 -0.165197E-03 + Hartree pot. SCF incomplete : -0.481852E-06 0.566533E-06 -0.996481E-06 + Pulay + GGA : -0.337781E-01 -0.144609E-01 -0.153606E+00 + Van der Waals : 0.335680E-04 0.221908E-03 0.193251E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.292841E-03 -0.450799E-03 -0.514375E-02 + atom # 488 + Hellmann-Feynman : -0.439655E-03 0.117233E+01 -0.138210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.425672E-05 0.542264E-02 0.580297E-02 + Hartree pot. SCF incomplete : 0.100032E-06 0.866839E-07 0.127403E-05 + Pulay + GGA : 0.520683E-03 -0.120200E+01 0.138795E+02 + Van der Waals : -0.627886E-04 0.112460E-01 -0.794269E-01 + ---------------------------------------------------------------- + Total forces( 488) : 0.140827E-04 -0.130053E-01 -0.150688E-01 + atom # 489 + Hellmann-Feynman : 0.163449E-04 0.154949E+00 0.219719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510985E-07 -0.335064E-03 0.169438E-02 + Hartree pot. SCF incomplete : -0.808990E-07 0.434422E-05 0.262453E-05 + Pulay + GGA : -0.208524E-04 -0.153446E+00 -0.231072E+00 + Van der Waals : 0.109880E-05 0.223125E-03 0.255155E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.354067E-05 0.139586E-02 -0.710455E-02 + atom # 490 + Hellmann-Feynman : -0.933052E-01 0.227226E+00 -0.201234E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.891962E-03 0.150518E-02 -0.834362E-02 + Hartree pot. SCF incomplete : -0.117777E-05 0.458404E-05 0.377365E-05 + Pulay + GGA : 0.928024E-01 -0.229448E+00 0.207016E+01 + Van der Waals : 0.338274E-03 0.759196E-03 -0.573645E-01 + ---------------------------------------------------------------- + Total forces( 490) : 0.726239E-03 0.468894E-04 -0.788217E-02 + atom # 491 + Hellmann-Feynman : -0.110545E+00 -0.636386E-01 0.197452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.856417E-04 0.304657E-04 0.460025E-02 + Hartree pot. SCF incomplete : 0.405954E-06 -0.373401E-07 0.367769E-05 + Pulay + GGA : 0.107870E+00 0.620900E-01 -0.198518E+01 + Van der Waals : 0.622779E-04 -0.101894E-04 0.584532E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.252731E-02 -0.152834E-02 0.523952E-01 + atom # 492 + Hellmann-Feynman : -0.171122E-04 -0.912013E-01 0.146392E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623919E-08 0.497393E-03 0.515502E-03 + Hartree pot. SCF incomplete : 0.483586E-08 -0.211387E-06 -0.897319E-07 + Pulay + GGA : 0.163906E-04 0.871281E-01 -0.146958E+02 + Van der Waals : -0.377282E-04 -0.134832E-04 0.885809E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.384386E-04 -0.358951E-02 0.325622E-01 + atom # 493 + Hellmann-Feynman : -0.140275E+00 -0.810078E-01 -0.234881E-03 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357942E-04 -0.200365E-04 -0.871563E-06 + Hartree pot. SCF incomplete : -0.879536E-06 -0.191331E-06 -0.513256E-06 + Pulay + GGA : 0.140265E+00 0.809992E-01 -0.500029E-03 + Van der Waals : 0.112783E-03 0.666376E-04 0.674469E-04 + ---------------------------------------------------------------- + Total forces( 493) : 0.659858E-04 0.378492E-04 -0.668848E-03 + atom # 494 + Hellmann-Feynman : -0.204872E-01 -0.717394E-01 -0.183160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135708E-04 -0.157492E-04 -0.143765E-02 + Hartree pot. SCF incomplete : -0.519416E-07 -0.382395E-06 -0.324484E-06 + Pulay + GGA : 0.187882E-01 0.685962E-01 0.152406E+00 + Van der Waals : -0.372949E-05 -0.344501E-05 -0.346659E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.171641E-02 -0.316274E-02 -0.356584E-01 + atom # 495 + Hellmann-Feynman : 0.613607E-06 -0.934474E-01 -0.740197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311743E-08 0.236948E-05 -0.309136E-03 + Hartree pot. SCF incomplete : -0.794555E-08 0.519993E-06 -0.631329E-05 + Pulay + GGA : -0.111186E-05 0.899419E-01 0.718995E+00 + Van der Waals : -0.536387E-07 -0.174145E-04 -0.257437E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.556724E-06 -0.352009E-02 -0.217741E-01 + atom # 496 + Hellmann-Feynman : -0.156477E-01 -0.904583E-02 0.534467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133515E-04 -0.724789E-05 0.113968E-03 + Hartree pot. SCF incomplete : -0.398960E-08 0.332526E-06 0.207956E-05 + Pulay + GGA : 0.155079E-01 0.896799E-02 -0.536956E+00 + Van der Waals : 0.268042E-04 0.171367E-04 -0.387528E-03 + ---------------------------------------------------------------- + Total forces( 496) : -0.126370E-03 -0.676176E-04 -0.276049E-02 + atom # 497 + Hellmann-Feynman : -0.208889E-02 -0.300743E-01 0.481812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.862979E-06 0.254847E-05 0.211918E-03 + Hartree pot. SCF incomplete : -0.285645E-06 -0.954721E-06 0.191430E-05 + Pulay + GGA : 0.213053E-02 0.297399E-01 -0.483281E+00 + Van der Waals : 0.225919E-04 0.343209E-04 -0.196317E-03 + ---------------------------------------------------------------- + Total forces( 497) : 0.648100E-04 -0.298470E-03 -0.145131E-02 + atom # 498 + Hellmann-Feynman : -0.860823E-06 -0.415131E-01 -0.535586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343000E-08 -0.886327E-05 -0.147768E-03 + Hartree pot. SCF incomplete : 0.111351E-07 -0.197658E-06 0.108470E-06 + Pulay + GGA : 0.470307E-06 0.413662E-01 0.534113E+00 + Van der Waals : 0.571130E-07 0.474463E-04 0.482075E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.325698E-06 -0.108478E-03 -0.113833E-02 + atom # 499 + Hellmann-Feynman : -0.178471E+00 -0.103114E+00 0.685028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209704E-04 0.168177E-04 0.402880E-03 + Hartree pot. SCF incomplete : 0.305557E-06 0.263522E-05 0.685826E-05 + Pulay + GGA : 0.177444E+00 0.102491E+00 -0.696998E+00 + Van der Waals : 0.173076E-03 0.154876E-03 0.170641E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.832715E-03 -0.448190E-03 -0.113904E-01 + atom # 500 + Hellmann-Feynman : 0.125031E-01 0.629227E-01 -0.502149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144180E-04 0.317845E-04 -0.240820E-03 + Hartree pot. SCF incomplete : 0.395487E-06 -0.129899E-05 0.610634E-05 + Pulay + GGA : -0.127561E-01 -0.636420E-01 0.498313E+00 + Van der Waals : -0.194897E-05 -0.117738E-06 0.266878E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.268997E-03 -0.688893E-03 -0.380446E-02 + atom # 501 + Hellmann-Feynman : 0.119017E-06 -0.472385E-01 0.105373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.691041E-08 0.405448E-04 -0.137631E-03 + Hartree pot. SCF incomplete : 0.130794E-07 -0.104051E-05 0.258609E-05 + Pulay + GGA : -0.133186E-05 0.465385E-01 -0.113491E+00 + Van der Waals : 0.173387E-06 0.159172E-03 0.274525E-04 + ---------------------------------------------------------------- + Total forces( 501) : -0.101947E-05 -0.501286E-03 -0.822566E-02 + atom # 502 + Hellmann-Feynman : 0.439701E+01 0.253796E+01 -0.511988E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125503E-01 -0.722128E-02 0.165960E-01 + Hartree pot. SCF incomplete : 0.271506E-05 0.109501E-05 0.425344E-05 + Pulay + GGA : -0.438113E+01 -0.252864E+01 0.520970E+01 + Van der Waals : 0.385297E-03 0.813896E-04 -0.853644E-01 + ---------------------------------------------------------------- + Total forces( 502) : 0.371743E-02 0.218269E-02 0.210496E-01 + atom # 503 + Hellmann-Feynman : -0.204745E+00 -0.216539E+00 0.281066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171513E-03 0.104105E-03 0.211036E-02 + Hartree pot. SCF incomplete : 0.153253E-05 0.729646E-05 0.219209E-05 + Pulay + GGA : 0.206797E+00 0.219070E+00 -0.289210E+00 + Van der Waals : 0.321311E-03 0.827232E-03 0.293929E-02 + ---------------------------------------------------------------- + Total forces( 503) : 0.220410E-02 0.346948E-02 -0.309153E-02 + atom # 504 + Hellmann-Feynman : 0.952092E-04 0.669762E-01 -0.245743E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161951E-06 0.932604E-04 -0.142033E-01 + Hartree pot. SCF incomplete : 0.405713E-09 0.303825E-05 -0.246246E-05 + Pulay + GGA : -0.620469E-04 -0.656348E-01 0.252204E+01 + Van der Waals : -0.314842E-04 0.455873E-02 -0.411214E-01 + ---------------------------------------------------------------- + Total forces( 504) : 0.151657E-05 0.599634E-02 0.927648E-02 + atom # 505 + Hellmann-Feynman : 0.416612E-04 -0.875122E-03 -0.610937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140391E-07 0.800068E-04 0.191941E-01 + Hartree pot. SCF incomplete : 0.128624E-07 -0.438874E-06 0.131598E-04 + Pulay + GGA : -0.164185E-04 0.836514E-03 0.609038E+01 + Van der Waals : 0.522290E-05 0.312933E-06 -0.958862E-01 + ---------------------------------------------------------------- + Total forces( 505) : 0.304644E-04 0.412728E-04 -0.956710E-01 + atom # 506 + Hellmann-Feynman : -0.578780E-04 -0.141370E-03 0.992518E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328307E-05 0.129801E-04 -0.538131E+00 + Hartree pot. SCF incomplete : 0.245217E-09 0.441675E-07 -0.428604E-05 + Pulay + GGA : 0.532483E-04 0.130807E-03 -0.940226E+01 + Van der Waals : 0.100765E-06 -0.133486E-06 -0.141694E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.124555E-05 0.232758E-05 -0.293878E-01 + atom # 507 + Hellmann-Feynman : -0.700016E-05 0.203421E-03 0.164034E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190471E-05 -0.251965E-04 -0.426394E-01 + Hartree pot. SCF incomplete : -0.540178E-08 0.559054E-08 -0.115460E-04 + Pulay + GGA : 0.555076E-05 -0.690506E-04 -0.132925E+01 + Van der Waals : 0.362323E-06 -0.251238E-05 -0.299447E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.812231E-06 0.106667E-03 0.238498E+00 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 93.709 s, Wall clock time: 93.689 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116694046E+08 eV + | Total energy corrected : -0.228525116739723E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525116785399E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.171491067698080E-06 -0.768368476077795E-04 -0.667290230390059E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 -0.890374014877840E-07 0.148101329853224E-03 -0.275857782492826E-02 + | 7 -0.859100324554594E-06 0.319724611920608E-07 -0.186143587456473E-02 + | 8 0.947671848299815E-04 0.563677431253732E-04 -0.114006550824934E-02 + | 9 -0.256119234628756E-05 0.946792142978999E-03 -0.113986868124557E-01 + | 10 -0.559160103935647E-06 0.139963790025955E-04 -0.476045445089937E-02 + | 11 0.464826878554035E-03 0.283882573440400E-03 -0.822911898865553E-02 + | 12 -0.568589269431325E-05 -0.432114469012938E-02 0.210827089604354E-01 + | 13 -0.258679758120702E-05 -0.334925627130765E-05 -0.524404994966384E-02 + | 14 -0.523121423659220E-02 -0.295763458888292E-02 0.926644189215267E-02 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 0.544057440631249E-04 0.226078128376952E-03 -0.941315114250095E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.701273113030333E-04 0.446631052154132E-03 -0.248298977680305E-02 + | 21 -0.291233865559596E-03 0.924000791407073E-04 -0.145199633789245E-02 + | 22 -0.676719610012672E-06 0.207240441075323E-03 -0.148242004001918E-02 + | 23 0.109404150823714E-03 0.347736996462597E-03 -0.758218837825239E-02 + | 24 -0.471417481626771E-03 0.588174097516991E-03 -0.379559624464185E-02 + | 25 -0.144685497563221E-05 0.170359537124781E-02 -0.710095304767923E-02 + | 26 0.384250274907544E-02 -0.799082818111610E-02 -0.357866043984417E-02 + | 27 0.188200236903475E-02 -0.359718992203852E-02 -0.311039811446148E-02 + | 28 0.688866842646340E-05 -0.142763008542368E-01 0.115074649003628E-01 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 -0.250049956054345E-03 0.103753261069824E-03 -0.103246563920268E-02 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.492768530433787E-03 0.172808699677524E-03 -0.141154464747619E-02 + | 35 0.226504945888202E-03 0.318280044979030E-03 -0.107787677968896E-02 + | 36 -0.596041149439325E-04 0.119095284164668E-03 -0.389630898349293E-03 + | 37 -0.782393568646630E-03 0.588933779765792E-03 -0.569507761751445E-02 + | 38 0.239457707458666E-03 0.470024594085322E-03 -0.211189113041303E-02 + | 39 0.117487391075817E-03 0.928352520251347E-03 -0.424112173910312E-02 + | 40 0.151097369832047E-02 -0.858062105807044E-03 -0.614602078080961E-02 + | 41 0.752680898552184E-03 -0.162531995081395E-03 -0.722044302847521E-02 + | 42 0.132775400566083E-02 -0.392258816053444E-02 -0.344988323028522E-02 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 -0.362605124795176E-04 -0.269792907384471E-03 -0.103179650080972E-02 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 -0.970068877220940E-04 -0.509944224364649E-03 -0.141274446124999E-02 + | 49 0.318673228408979E-03 0.183821455561348E-03 -0.110401654865346E-02 + | 50 -0.218229686142960E-03 -0.125234027654171E-03 -0.527748017916284E-03 + | 51 0.959566769017482E-04 -0.934058999755269E-03 -0.569528581682417E-02 + | 52 0.757555883119085E-04 0.524296116553487E-04 -0.460837638027784E-03 + | 53 -0.510723036834356E-03 -0.279794358438056E-03 -0.335080555785324E-02 + | 54 -0.580030450716802E-05 0.177558351900974E-02 -0.614953952659996E-02 + | 55 -0.813863815028866E-03 -0.428916286715338E-03 -0.490867858395970E-02 + | 56 -0.441682535244998E-03 -0.233550519003481E-03 -0.382493275862606E-02 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 0.222804657206785E-03 -0.665664146613255E-04 -0.940919731260840E-03 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 0.350342521519137E-03 -0.279018617098801E-03 -0.248280605952985E-02 + | 63 0.389180862968082E-03 0.362297731730351E-04 -0.107840193437344E-02 + | 64 0.739080164851595E-04 -0.109126327417332E-03 -0.389745276154753E-03 + | 65 0.337688345031658E-03 -0.285471034748251E-04 -0.757999443487996E-02 + | 66 0.525942891953794E-03 -0.195641029337182E-04 -0.211589773304656E-02 + | 67 0.854696226794265E-03 -0.341646002217484E-03 -0.424130957126330E-02 + | 68 -0.497484565028492E-02 0.735354205238383E-02 -0.366488303255501E-02 + | 69 0.189657117451426E-03 0.782806769174091E-03 -0.719534990495136E-02 + | 70 -0.276894051579672E-02 0.312062175675886E-02 -0.346785899047065E-02 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 -0.655850419268810E-04 0.378992434099292E-04 -0.666513831184877E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 0.126148081307158E-03 -0.674438704345493E-04 -0.276075738150179E-02 + | 77 -0.643806378613062E-04 -0.298510478291377E-03 -0.145193872476557E-02 + | 78 0.179190069391145E-03 -0.103197359904820E-03 -0.148363388233133E-02 + | 79 0.828141688059663E-03 -0.447388550175371E-03 -0.113902003224614E-01 + | 80 0.268200723090180E-03 -0.689121391215299E-03 -0.380416223011142E-02 + | 81 0.147267898558977E-02 -0.820865495115400E-03 -0.707951248286581E-02 + | 82 -0.370499880777870E-02 0.216916003254648E-02 0.210599020634218E-01 + | 83 -0.221116775929382E-02 0.346727052458379E-02 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0.371742846807676E-02 0.218268925140367E-02 0.210496063918866E-01 + | 503 0.220409626260391E-02 0.346948112856655E-02 -0.309153078532122E-02 + | 504 0.151656662257457E-05 0.599633736854605E-02 0.927648000621840E-02 + | 505 0.304644238951964E-04 0.412728143795674E-04 -0.956710024380041E-01 + | 506 -0.124555088965298E-05 0.232758016362883E-05 -0.293878308552409E-01 + | 507 0.812231394789917E-06 0.106667043186478E-03 0.238497859516307E+00 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.776101717 Ha -912146.727242223 eV + C Energy : -707.002959300 Ha -19238.529368153 eV + Total XC Energy : -34227.779061017 Ha -931385.256610376 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.208614243 Ha -860674.557032872 eV + C Energy LDA : -1297.426199390 Ha -35304.763171968 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 10084.368 s 10093.560 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.238498E+00 eV/A. + Maximum force component is 0.238498E+00 eV/A. + Present geometry is not yet converged. + + Relaxation step number 4: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -3.81E-02 eV / -3.18E-02 eV = 1.1995 + | Harmonic / expected gain: -3.99E-02 eV / -3.18E-02 eV = 1.2569 + | Hessian eigenvalues (eV/A^2): 1.20E+00 ... 2.73E+02 + | Use Quasi-Newton step of length |H^-1 F| = 9.16E-02 A. + Finished advancing geometry + | Time : 0.566 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000041 1.46870674 10.38257180 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000043 1.46842041 16.60675016 Cu + atom -0.00000048 -0.00000069 12.45943394 Cu + atom 1.27160105 0.73416109 14.53169569 Cu + atom -0.00000403 1.47154905 22.81998814 Cu + atom -0.00000069 0.00001671 18.67743695 Cu + atom 1.27242586 0.73467288 20.75097633 Cu + atom 0.00004032 1.47495362 29.00611596 Cu + atom -0.00000778 0.00008389 24.87421328 Cu + atom 1.27217616 0.73457901 26.92633240 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 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3.67052007 10.38320273 Cu + atom 8.90048741 2.20229949 6.22904360 Cu + atom 10.17198561 2.93639931 8.30539147 Cu + atom 8.90087908 3.67027888 16.61044956 Cu + atom 8.90035924 2.20219663 12.46083225 Cu + atom 10.17194361 2.93642443 14.53396892 Cu + atom 8.90077950 3.67039137 22.83722153 Cu + atom 8.90049618 2.20219786 18.68379756 Cu + atom 10.17273552 2.93599963 20.76071323 Cu + atom 8.90230559 3.66952918 29.03934197 Cu + atom 8.90176384 2.20234291 24.90826252 Cu + atom 10.17559915 2.93439097 26.97075630 Cu + atom 7.62898920 5.87279863 4.15269573 Cu + atom 8.90048741 5.13869880 2.07634787 Cu + atom 7.62898885 5.87274056 10.38320296 Cu + atom 7.62898920 4.40459897 6.22904360 Cu + atom 8.90048741 5.13869880 8.30539147 Cu + atom 7.62898839 5.87325668 16.61044849 Cu + atom 7.62898898 4.40459803 12.46086261 Cu + atom 8.90053552 5.13872802 14.53464221 Cu + atom 7.62898357 5.87320165 22.83722514 Cu + atom 7.62898800 4.40461382 18.68344358 Cu + atom 8.90053600 5.13876229 20.76087880 Cu + atom 7.62902923 5.87490927 29.03935100 Cu + atom 7.62897841 4.40468024 24.90776777 Cu + atom 8.90105087 5.13911167 26.96877641 Cu + atom 6.35749100 8.07509811 4.15269573 Cu + atom 7.62898920 7.34099828 2.07634787 Cu + atom 6.35741114 8.07497596 10.38260355 Cu + atom 6.35749100 6.60689846 6.22904360 Cu + atom 7.62898920 7.34099828 8.30539147 Cu + atom 6.35714727 8.07497188 16.60901703 Cu + atom 6.35733814 6.60683726 12.46083123 Cu + atom 7.62898888 7.34095128 14.53396619 Cu + atom 6.35753019 8.07622591 22.83753654 Cu + atom 6.35739376 6.60697726 18.68379689 Cu + atom 7.62898719 7.34189929 20.76071356 Cu + atom 6.35938080 8.08161313 29.04460990 Cu + atom 6.35808838 6.60810869 24.90827251 Cu + atom 7.62897168 7.34525266 26.97077088 Cu + atom 5.08599280 10.27739760 4.15269573 Cu + atom 6.35749100 9.54329777 2.07634787 Cu + atom 5.08588507 10.27724735 10.38297402 Cu + atom 5.08599280 8.80919794 6.22904360 Cu + atom 6.35749100 9.54329777 8.30539147 Cu + atom 5.08585368 10.27703368 16.60824679 Cu 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22.83752916 Cu + atom 11.44289191 2.20265320 18.68035348 Cu + atom 12.71458510 2.93758913 20.75508760 Cu + atom 11.44817448 3.66574043 29.04456795 Cu + atom 11.44657015 2.20059662 24.90850606 Cu + atom 12.72064111 2.92984179 26.97309622 Cu + atom 10.17198561 5.87279863 4.15269573 Cu + atom 11.44348381 5.13869880 2.07634787 Cu + atom 10.17230064 5.87297528 10.38284380 Cu + atom 10.17198561 4.40459897 6.22904360 Cu + atom 11.44348381 5.13869880 8.30539147 Cu + atom 10.17236344 5.87302208 16.61029935 Cu + atom 10.17200975 4.40476015 12.46083201 Cu + atom 11.44376963 5.13881852 14.53393507 Cu + atom 10.17158976 5.87263363 22.83791450 Cu + atom 10.17208982 4.40466256 18.68379901 Cu + atom 11.44357675 5.13862065 20.76151064 Cu + atom 10.17242067 5.87309457 29.04235667 Cu + atom 10.17265287 4.40358859 24.90826405 Cu + atom 11.44431039 5.13656961 26.97069828 Cu + atom 8.90048741 8.07509811 4.15269573 Cu + atom 10.17198561 7.34099828 2.07634787 Cu + atom 8.90056700 8.07497596 10.38260361 Cu + atom 8.90048741 6.60689846 6.22904360 Cu + atom 10.17198561 7.34099828 8.30539147 Cu + atom 8.90083049 8.07497187 16.60901693 Cu + atom 8.90064027 6.60683724 12.46083119 Cu + atom 10.17223194 7.34118764 14.53393356 Cu + atom 8.90043675 8.07622610 22.83753482 Cu + atom 8.90058259 6.60697719 18.68379670 Cu + atom 10.17193664 7.34116877 20.76150912 Cu + atom 8.89866352 8.08161033 29.04459363 Cu + atom 8.89986714 6.60810876 24.90827045 Cu + atom 10.17046861 7.34291294 26.97070648 Cu + atom 7.62898920 10.27739760 4.15269573 Cu + atom 8.90048741 9.54329777 2.07634787 Cu + atom 7.62898905 10.27715984 10.38296582 Cu + atom 7.62898920 8.80919794 6.22904360 Cu + atom 8.90048741 9.54329777 8.30539147 Cu + atom 7.62898887 10.27742901 16.60773823 Cu + atom 7.62898913 8.80892875 12.46048233 Cu + atom 8.90068256 9.54338337 14.53295037 Cu + atom 7.62898383 10.27564139 22.82659457 Cu + atom 7.62898824 8.80852979 18.68034741 Cu + atom 8.90129412 9.54241482 20.75508105 Cu + atom 7.62900594 10.29796394 29.06149558 Cu + atom 7.62897656 8.81284956 24.90853346 Cu + atom 8.89753311 9.55160700 26.97314047 Cu + atom 6.35749100 12.47969708 4.15269573 Cu + atom 7.62898920 11.74559726 2.07634787 Cu + atom 6.35704701 12.47943529 10.38257130 Cu + atom 6.35749100 11.01149743 6.22904360 Cu + atom 7.62898920 11.74559726 8.30539147 Cu + atom 6.35730529 12.47959670 16.60675041 Cu + atom 6.35731307 11.01130731 12.45989344 Cu + atom 7.62898882 11.74548000 14.53169529 Cu + atom 6.35463672 12.47812253 22.81998627 Cu + atom 6.35706129 11.01106783 18.67809614 Cu + atom 7.62898780 11.74456889 20.75097389 Cu + atom 6.35173936 12.47641649 29.00615942 Cu + atom 6.35267917 11.00835111 24.88733696 Cu + atom 7.62897570 11.74489773 26.92635505 Cu + atom 0.00002679 0.00013850 30.96041440 Cu + atom -0.00000363 0.00011037 33.92263865 O + atom 0.00000756 0.00013681 32.77898002 C + + Fractional coordinates: + L1 L2 L3 + atom_frac 0.05555556 0.11111111 0.03881295 Cu + atom_frac 0.11111111 0.05555556 0.01940648 Cu + 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0.17457385 Cu + atom_frac 0.94440544 0.88881106 0.19394789 Cu + atom_frac 0.88838779 0.94419617 0.27110455 Cu + atom_frac 0.83289891 0.83309522 0.23260819 Cu + atom_frac 0.94441709 0.88883595 0.25166577 Cu + atom_frac 0.00000700 0.00001048 0.28936989 Cu + atom_frac 0.00000394 0.00000835 0.31705616 O + atom_frac 0.00000567 0.00001035 0.30636702 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 030223.046 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55276 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5546 + | Number of centers in hartree multipole : 3556 + | Number of centers in electron density summation: 3058 + | Number of centers in basis integrals : 3201 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3058 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109882028 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165250 + | Maximal batch size: 197 + | Minimal batch size: 1 + | Average batch size: 69.975 + | Standard deviation of batch sizes: 21.587 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 37146.90 kbyte instead of 81971.21 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8190512 + | Numerical average free-atom electrostatic potential : -6.17406961 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032316730 + | Charge integration error : 0.0032316730 + | Normalization factor for density and gradient : 0.9999997795 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032316730 + | Charge integration error : 0.0032316730 + | Normalization factor for density and gradient : 0.9999997795 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2078 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7714384 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9553.413 s, elapsed 12938.069 s + | Time get_set_sparse_local_matrix_scalapack: 1.182599 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.070 s + Finished Gram-Schmidt orthonormalization + | Time : 9.549 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.508 s 77.510 s + | Boundary condition initialization : 2.657 s 2.653 s + | Integration : 39.209 s 38.566 s + | Grid partitioning : 9.575 s 9.574 s + | Preloading free-atom quantities on grid : 7.615 s 7.616 s + | Free-atom superposition energy : 0.521 s 0.521 s + | K.-S. eigenvector reorthonormalization : 9.565 s 9.556 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.527 s + | Time get_set_full_local_matrix_scalapack: 1.904596 s + Time summed over all CPUs for getting density from density matrix: real work 17911.669 s, elapsed 26091.588 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = 9.094947E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.069 s 56.071 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 030436.631 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : 0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.899992E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147967E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.900342E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00734225 eV/Angstrom + | Dipole correction potential jump : 0.78556560 eV + Time summed over all CPUs for potential: real work 4269.687 s, elapsed 18266.916 s + | RMS charge density error from multipole expansion : 0.445325E-01 + | Average real-space part of the electrostatic potential : -0.24252342 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.060 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11622.573 s, elapsed 14258.992 s + | Time get_set_full_local_matrix_scalapack: 1.605189 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + + Updating Kohn-Sham eigenvalues and 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0.926004 25.19785 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.24694936 eV (relative to internal zero) + | Occupation number: 1.28873946 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.24268388 eV (relative to internal zero) + | Occupation number: 0.81571063 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00426547 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00530515 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: 0.25467186 eV + | Potential vacuum level, "lower" slab surface: -0.53089374 eV + | Work function ("upper" slab surface) : 5.49900376 eV + | Work function ("lower" slab surface) : 4.71343816 eV + | VBM (reference: upper vacuum level) : 5.50162121 eV + | CBM (reference: upper vacuum level) : 5.49735574 eV + + Total energy components: + | Sum of eigenvalues : -488846.96399135 Ha -13302202.69882618 eV + | XC energy correction : -34231.56295567 Ha -931488.22162264 eV + | XC potential correction : 44482.63137424 Ha 1210433.98589619 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 1090.74145669 Ha 29680.58516820 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00023457 Ha -0.00638285 eV + | --------------------------- + | Total energy : -839811.19743953 Ha -22852425.40093254 eV + | Total energy, T -> 0 : -839811.19767410 Ha -22852425.40731539 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839811.19790866 Ha -22852425.41369824 eV + + Derived energy quantities: + | Kinetic energy : 852343.25494385 Ha 23193440.03625866 eV + | Electrostatic energy : -1657922.88942772 Ha -45114377.21556856 eV + | Energy correction for multipole + | error in Hartree potential : -0.08049279 Ha -2.19032039 eV + | Sum of eigenvalues per atom : -26237.08619098 eV + | Total energy (T->0) per atom : -45073.81737143 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.81738402 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.894215 s + Time summed over all CPUs for getting density from density matrix: real work 18146.483 s, elapsed 19811.317 s + Integration grid: deviation in total charge ( - N_e) = 1.782610E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1884E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 165.576 s 165.595 s + | Charge density update : 43.458 s 43.461 s + | Density mixing & preconditioning : 0.004 s 0.004 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 35.849 s 35.850 s + | Integration : 27.956 s 27.957 s + | Solution of K.-S. eqns. : 58.128 s 58.144 s + | Total energy evaluation : 0.040 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.518 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 030722.282 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0025016277 + | Charge integration error : 0.0025016277 + | Normalization factor for density and gradient : 0.9999998293 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.175847E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147741E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.176046E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.04908315 eV/Angstrom + | Dipole correction potential jump : -5.25153002 eV + Time summed over all CPUs for potential: real work 4156.044 s, elapsed 4398.769 s + | RMS charge density error from multipole expansion : 0.444046E-01 + | Average real-space part of the electrostatic potential : -0.24288278 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.574 s, elapsed 12669.740 s + | Time get_set_full_local_matrix_scalapack: 1.954204 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.856 s + Finished solving standard eigenproblem + | Time : 21.490 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.09474684 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.09543389 eV (relative to internal zero) + | Occupation number: 1.07740355 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.09422165 eV (relative to internal zero) + | Occupation number: 0.94079220 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00121225 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488606.23865105 Ha -13295652.22903258 eV + | XC energy correction : -34231.23973720 Ha -931479.42640075 eV + | XC potential correction : 44482.20909023 Ha 1210422.49496373 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 841.19135429 Ha 22889.98137971 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00058492 Ha -0.01591649 eV + | --------------------------- + | Total energy : -839820.12126718 Ha -22852668.23063799 eV + | Total energy, T -> 0 : -839820.12185211 Ha -22852668.24655449 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839820.12243703 Ha -22852668.26247098 eV + + Derived energy quantities: + | Kinetic energy : 852330.70844225 Ha 23193098.62857942 eV + | Electrostatic energy : -1657919.58997223 Ha -45114287.43281666 eV + | Energy correction for multipole + | error in Hartree potential : -0.08081630 Ha -2.19912336 eV + | Sum of eigenvalues per atom : -26224.16613221 eV + | Total energy (T->0) per atom : -45074.29634429 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.29637568 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.434 s + | Time get_set_full_local_matrix_scalapack: 1.759032 s + Time summed over all CPUs for getting density from density matrix: real work 18152.807 s, elapsed 19773.708 s + Integration grid: deviation in total charge ( - N_e) = 1.673470E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1392E+01 + | Change of sum of eigenvalues : 0.6550E+04 eV + | Change of total energy : -0.2428E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.198 s 119.168 s + | Charge density update : 43.402 s 43.405 s + | Density mixing & preconditioning : 7.869 s 7.825 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.720 s 8.721 s + | Integration : 24.854 s 24.856 s + | Solution of K.-S. eqns. : 34.196 s 34.204 s + | Total energy evaluation : 0.008 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 030921.505 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9991991300 + | Charge integration error : -0.0008008700 + | Normalization factor for density and gradient : 1.0000000546 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.791978E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147950E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.792245E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.02679940 eV/Angstrom + | Dipole correction potential jump : -2.86733586 eV + Time summed over all CPUs for potential: real work 4156.470 s, elapsed 4400.122 s + | RMS charge density error from multipole expansion : 0.444049E-01 + | Average real-space part of the electrostatic potential : -0.24303394 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.507 s, elapsed 12661.000 s + | Time get_set_full_local_matrix_scalapack: 1.948643 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.956 s + Finished solving standard eigenproblem + | Time : 21.464 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.72992319 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.73185538 eV (relative to internal zero) + | Occupation number: 1.21534124 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.72734445 eV (relative to internal zero) + | Occupation number: 0.71534453 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00451092 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00598600 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488594.11470378 Ha -13295322.31964172 eV + | XC energy correction : -34231.13960127 Ha -931476.70156323 eV + | XC potential correction : 44482.07819252 Ha 1210418.93305560 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 836.88916861 Ha 22772.91295101 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00032868 Ha -0.00894372 eV + | --------------------------- + | Total energy : -839812.33026737 Ha -22852456.22674644 eV + | Total energy, T -> 0 : -839812.33059605 Ha -22852456.23569016 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839812.33092472 Ha -22852456.24463388 eV + + Derived energy quantities: + | Kinetic energy : 852337.64136536 Ha 23193287.28301584 eV + | Electrostatic energy : -1657918.83203146 Ha -45114266.80819906 eV + | Energy correction for multipole + | error in Hartree potential : -0.08075920 Ha -2.19756956 eV + | Sum of eigenvalues per atom : -26223.51542336 eV + | Total energy (T->0) per atom : -45073.87817690 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.87819454 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.377 s + | Time get_set_full_local_matrix_scalapack: 1.793102 s + Time summed over all CPUs for getting density from density matrix: real work 18154.816 s, elapsed 19834.686 s + Integration grid: deviation in total charge ( - N_e) = 1.564331E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6160E+01 + | Change of sum of eigenvalues : 0.3299E+03 eV + | Change of total energy : 0.2120E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.252 s 119.220 s + | Charge density update : 43.485 s 43.489 s + | Density mixing & preconditioning : 7.866 s 7.820 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.713 s 8.713 s + | Integration : 24.833 s 24.835 s + | Solution of K.-S. eqns. : 34.205 s 34.212 s + | Total energy evaluation : 0.006 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 031120.775 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9938804090 + | Charge integration error : -0.0061195910 + | Normalization factor for density and gradient : 1.0000004175 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.390766E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148196E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.390701E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00835814 eV/Angstrom + | Dipole correction potential jump : -0.89425890 eV + Time summed over all CPUs for potential: real work 4155.279 s, elapsed 4397.847 s + | RMS charge density error from multipole expansion : 0.443544E-01 + | Average real-space part of the electrostatic potential : -0.24307371 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.790 s, elapsed 12665.439 s + | Time get_set_full_local_matrix_scalapack: 1.988980 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.568 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94177285 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94288606 eV (relative to internal zero) + | Occupation number: 1.12509592 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93071963 eV (relative to internal zero) + | Occupation number: 0.11801475 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01216643 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01217260 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488677.77011500 Ha -13297598.69920181 eV + | XC energy correction : -34231.09558518 Ha -931475.50382457 eV + | XC potential correction : 44482.02049944 Ha 1210417.36314725 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 923.00072619 Ha 25116.12765402 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018103 Ha -0.00492594 eV + | --------------------------- + | Total energy : -839809.88779800 Ha -22852389.76377323 eV + | Total energy, T -> 0 : -839809.88797903 Ha -22852389.76869918 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.88816005 Ha -22852389.77362512 eV + + Derived energy quantities: + | Kinetic energy : 852339.94406441 Ha 23193349.94264518 eV + | Electrostatic energy : -1657918.73627723 Ha -45114264.20259384 eV + | Energy correction for multipole + | error in Hartree potential : -0.08063952 Ha -2.19431290 eV + | Sum of eigenvalues per atom : -26228.00532387 eV + | Total energy (T->0) per atom : -45073.74707830 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74708802 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.884514 s + Time summed over all CPUs for getting density from density matrix: real work 18157.147 s, elapsed 19843.326 s + Integration grid: deviation in total charge ( - N_e) = 1.909939E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2087E+01 + | Change of sum of eigenvalues : -0.2276E+04 eV + | Change of total energy : 0.6646E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.416 s 119.383 s + | Charge density update : 43.493 s 43.496 s + | Density mixing & preconditioning : 7.865 s 7.819 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.697 s 8.698 s + | Integration : 24.839 s 24.842 s + | Solution of K.-S. eqns. : 34.381 s 34.388 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 031320.202 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9873927076 + | Charge integration error : -0.0126072924 + | Normalization factor for density and gradient : 1.0000008600 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.524485E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148236E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.524541E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00881479 eV/Angstrom + | Dipole correction potential jump : -0.94311618 eV + Time summed over all CPUs for potential: real work 4155.674 s, elapsed 4400.125 s + | RMS charge density error from multipole expansion : 0.442229E-01 + | Average real-space part of the electrostatic potential : -0.24321350 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.440 s, elapsed 12668.575 s + | Time get_set_full_local_matrix_scalapack: 1.969702 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.930 s + Finished solving standard eigenproblem + | Time : 21.635 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.85957519 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.86081980 eV (relative to internal zero) + | Occupation number: 1.13971774 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85744056 eV (relative to internal zero) + | Occupation number: 0.76274229 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00337924 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00405786 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488639.43564286 Ha -13296555.56514074 eV + | XC energy correction : -34230.95849491 Ha -931471.77340867 eV + | XC potential correction : 44481.84137841 Ha 1210412.48901595 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 884.84885569 Ha 24077.96243664 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00024539 Ha -0.00667727 eV + | --------------------------- + | Total energy : -839809.74722712 Ha -22852385.93864494 eV + | Total energy, T -> 0 : -839809.74747250 Ha -22852385.94532221 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.74771789 Ha -22852385.95199948 eV + + Derived energy quantities: + | Kinetic energy : 852339.25123856 Ha 23193331.08989443 eV + | Electrostatic energy : -1657918.03997076 Ha -45114245.25513069 eV + | Energy correction for multipole + | error in Hartree potential : -0.08083290 Ha -2.19957501 eV + | Sum of eigenvalues per atom : -26225.94786024 eV + | Total energy (T->0) per atom : -45073.73953712 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.73955029 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.276 s + | Time get_set_full_local_matrix_scalapack: 1.909793 s + Time summed over all CPUs for getting density from density matrix: real work 18155.299 s, elapsed 19800.951 s + Integration grid: deviation in total charge ( - N_e) = 1.855369E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1272E+01 + | Change of sum of eigenvalues : 0.1043E+04 eV + | Change of total energy : 0.3825E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.348 s 119.320 s + | Charge density update : 43.433 s 43.435 s + | Density mixing & preconditioning : 7.861 s 7.822 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.701 s 8.702 s + | Integration : 24.845 s 24.847 s + | Solution of K.-S. eqns. : 34.368 s 34.373 s + | Total energy evaluation : 0.006 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 031519.574 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9880748343 + | Charge integration error : -0.0119251657 + | Normalization factor for density and gradient : 1.0000008135 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.237134E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148203E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.237110E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00965123 eV/Angstrom + | Dipole correction potential jump : -1.03260922 eV + Time summed over all CPUs for potential: real work 4154.163 s, elapsed 4396.589 s + | RMS charge density error from multipole expansion : 0.440695E-01 + | Average real-space part of the electrostatic potential : -0.24338877 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.667 s, elapsed 12666.376 s + | Time get_set_full_local_matrix_scalapack: 1.955016 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.547 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.85775590 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.85975601 eV (relative to internal zero) + | Occupation number: 1.22271486 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85676639 eV (relative to internal zero) + | Occupation number: 0.88870922 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00298962 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00430287 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488636.21615110 Ha -13296467.95831266 eV + | XC energy correction : -34230.77710970 Ha -931466.83766573 eV + | XC potential correction : 44481.60426625 Ha 1210406.03686576 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 881.79900248 Ha 23994.97170821 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00021863 Ha -0.00594912 eV + | --------------------------- + | Total energy : -839809.63331552 Ha -22852382.83895253 eV + | Total energy, T -> 0 : -839809.63353414 Ha -22852382.84490164 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.63375277 Ha -22852382.85085076 eV + + Derived energy quantities: + | Kinetic energy : 852337.99390190 Ha 23193296.87602331 eV + | Electrostatic energy : -1657916.85010772 Ha -45114212.87731012 eV + | Energy correction for multipole + | error in Hartree potential : -0.08097030 Ha -2.20331410 eV + | Sum of eigenvalues per atom : -26225.77506571 eV + | Total energy (T->0) per atom : -45073.73342190 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.73343363 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.264 s + | Time get_set_full_local_matrix_scalapack: 1.908196 s + Time summed over all CPUs for getting density from density matrix: real work 18156.800 s, elapsed 19852.195 s + Integration grid: deviation in total charge ( - N_e) = 1.873559E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1294E+01 + | Change of sum of eigenvalues : 0.8761E+02 eV + | Change of total energy : 0.3100E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.336 s 119.299 s + | Charge density update : 43.518 s 43.518 s + | Density mixing & preconditioning : 7.853 s 7.805 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 24.841 s 24.843 s + | Solution of K.-S. eqns. : 34.292 s 34.297 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 031718.925 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9729227846 + | Charge integration error : -0.0270772154 + | Normalization factor for density and gradient : 1.0000018471 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.941240E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147898E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.940745E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00569632 eV/Angstrom + | Dipole correction potential jump : -0.60946411 eV + Time summed over all CPUs for potential: real work 4152.913 s, elapsed 4399.278 s + | RMS charge density error from multipole expansion : 0.436342E-01 + | Average real-space part of the electrostatic potential : -0.24386417 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.079 s, elapsed 12667.255 s + | Time get_set_full_local_matrix_scalapack: 1.987636 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.452 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92140325 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92460854 eV (relative to internal zero) + | Occupation number: 1.34966521 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92118221 eV (relative to internal zero) + | Occupation number: 0.97506200 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00342634 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01393511 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488646.64012610 Ha -13296751.60910450 eV + | XC energy correction : -34230.26105794 Ha -931452.79518293 eV + | XC potential correction : 44480.92935667 Ha 1210387.67164156 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 892.95169133 Ha 24298.45181260 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00019414 Ha -0.00528281 eV + | --------------------------- + | Total energy : -839809.06345950 Ha -22852367.33238138 eV + | Total energy, T -> 0 : -839809.06365364 Ha -22852367.33766420 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.06384778 Ha -22852367.34294701 eV + + Derived energy quantities: + | Kinetic energy : 852334.06010923 Ha 23193189.83207825 eV + | Electrostatic energy : -1657912.86251079 Ha -45114104.36927671 eV + | Energy correction for multipole + | error in Hartree potential : -0.08138114 Ha -2.21449349 eV + | Sum of eigenvalues per atom : -26226.33453472 eV + | Total energy (T->0) per atom : -45073.70283563 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70284605 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.880535 s + Time summed over all CPUs for getting density from density matrix: real work 18159.472 s, elapsed 19798.122 s + Integration grid: deviation in total charge ( - N_e) = 2.164597E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1281E+01 + | Change of sum of eigenvalues : -0.2837E+03 eV + | Change of total energy : 0.1551E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.344 s 119.306 s + | Charge density update : 43.441 s 43.443 s + | Density mixing & preconditioning : 7.863 s 7.816 s + | Hartree multipole update : 0.090 s 0.092 s + | Hartree multipole summation : 8.723 s 8.723 s + | Integration : 24.843 s 24.845 s + | Solution of K.-S. eqns. : 34.331 s 34.335 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 031918.277 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9767561145 + | Charge integration error : -0.0232438855 + | Normalization factor for density and gradient : 1.0000015856 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.831583E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146833E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.831728E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00327824 eV/Angstrom + | Dipole correction potential jump : -0.35074759 eV + Time summed over all CPUs for potential: real work 4152.172 s, elapsed 4397.603 s + | RMS charge density error from multipole expansion : 0.430423E-01 + | Average real-space part of the electrostatic potential : -0.24480478 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.793 s, elapsed 12661.309 s + | Time get_set_full_local_matrix_scalapack: 1.984709 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.938 s + Finished solving standard eigenproblem + | Time : 21.510 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96580700 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97586673 eV (relative to internal zero) + | Occupation number: 1.84516538 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96559887 eV (relative to internal zero) + | Occupation number: 0.97651866 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01026786 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01026855 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488691.59714247 Ha -13297974.95176296 eV + | XC energy correction : -34229.32615277 Ha -931427.35511892 eV + | XC potential correction : 44479.70592943 Ha 1210354.38049254 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 938.43075028 Ha 25535.99997239 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00025821 Ha -0.00702626 eV + | --------------------------- + | Total energy : -839808.82993899 Ha -22852360.97796506 eV + | Total energy, T -> 0 : -839808.83019720 Ha -22852360.98499132 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.83045541 Ha -22852360.99201758 eV + + Derived energy quantities: + | Kinetic energy : 852324.52188088 Ha 23192930.28367940 eV + | Electrostatic energy : -1657904.02566711 Ha -45113863.90652554 eV + | Energy correction for multipole + | error in Hartree potential : -0.08198744 Ha -2.23099165 eV + | Sum of eigenvalues per atom : -26228.74743937 eV + | Total energy (T->0) per atom : -45073.69030570 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69031956 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.299 s + | Time get_set_full_local_matrix_scalapack: 1.915003 s + Time summed over all CPUs for getting density from density matrix: real work 18151.349 s, elapsed 19799.155 s + Integration grid: deviation in total charge ( - N_e) = 1.782610E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9446E+00 + | Change of sum of eigenvalues : -0.1223E+04 eV + | Change of total energy : 0.6354E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.265 s 119.232 s + | Charge density update : 43.455 s 43.457 s + | Density mixing & preconditioning : 7.863 s 7.820 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.720 s 8.721 s + | Integration : 24.832 s 24.833 s + | Solution of K.-S. eqns. : 34.255 s 34.258 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 032117.556 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9851102116 + | Charge integration error : -0.0148897884 + | Normalization factor for density and gradient : 1.0000010157 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.938677E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145645E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.938618E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00305945 eV/Angstrom + | Dipole correction potential jump : -0.32733814 eV + Time summed over all CPUs for potential: real work 4151.748 s, elapsed 4397.076 s + | RMS charge density error from multipole expansion : 0.425892E-01 + | Average real-space part of the electrostatic potential : -0.24597056 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.091 s, elapsed 12662.392 s + | Time get_set_full_local_matrix_scalapack: 1.973800 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.937 s + Finished solving standard eigenproblem + | Time : 21.447 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.85995081 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.86026648 eV (relative to internal zero) + | Occupation number: 1.03560781 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.85626698 eV (relative to internal zero) + | Occupation number: 0.60238590 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00399950 eV between HOMO at k-point 3 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00606394 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488627.74129796 Ha -13296237.34582523 eV + | XC energy correction : -34228.26835340 Ha -931398.57093356 eV + | XC potential correction : 44478.32086760 Ha 1210316.69104257 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 875.03827641 Ha 23811.00299149 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00026202 Ha -0.00712990 eV + | --------------------------- + | Total energy : -839808.69383081 Ha -22852357.27427284 eV + | Total energy, T -> 0 : -839808.69409283 Ha -22852357.28140274 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.69435484 Ha -22852357.28853264 eV + + Derived energy quantities: + | Kinetic energy : 852312.89351623 Ha 23192613.85977759 eV + | Electrostatic energy : -1657893.31899363 Ha -45113572.56311688 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283880 Ha -2.25415851 eV + | Sum of eigenvalues per atom : -26225.32020873 eV + | Total energy (T->0) per atom : -45073.68300079 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68301486 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.924626 s + Time summed over all CPUs for getting density from density matrix: real work 18160.416 s, elapsed 19831.309 s + Integration grid: deviation in total charge ( - N_e) = 1.964509E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6149E+00 + | Change of sum of eigenvalues : 0.1738E+04 eV + | Change of total energy : 0.3704E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.257 s 119.219 s + | Charge density update : 43.516 s 43.517 s + | Density mixing & preconditioning : 7.866 s 7.822 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.700 s 8.701 s + | Integration : 24.834 s 24.835 s + | Solution of K.-S. eqns. : 34.197 s 34.201 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 032316.824 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0138888884 + | Charge integration error : 0.0138888884 + | Normalization factor for density and gradient : 0.9999990525 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.897458E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145296E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.898029E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00366635 eV/Angstrom + | Dipole correction potential jump : -0.39227223 eV + Time summed over all CPUs for potential: real work 4152.115 s, elapsed 4398.658 s + | RMS charge density error from multipole expansion : 0.425355E-01 + | Average real-space part of the electrostatic potential : -0.24625127 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.223 s, elapsed 12659.911 s + | Time get_set_full_local_matrix_scalapack: 1.989684 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.923 s + Finished solving standard eigenproblem + | Time : 21.580 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.90632763 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90892204 eV (relative to internal zero) + | Occupation number: 1.28631021 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89117804 eV (relative to internal zero) + | Occupation number: 0.03215522 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01774400 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01831715 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488661.54592534 Ha -13297157.21653890 eV + | XC energy correction : -34228.04331427 Ha -931392.44730723 eV + | XC potential correction : 44478.02537890 Ha 1210308.65038589 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 908.93936630 Ha 24733.49858358 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008457 Ha -0.00230119 eV + | --------------------------- + | Total energy : -839808.66781787 Ha -22852356.56642477 eV + | Total energy, T -> 0 : -839808.66790243 Ha -22852356.56872596 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66798700 Ha -22852356.57102714 eV + + Derived energy quantities: + | Kinetic energy : 852309.52949114 Ha 23192522.31999753 eV + | Electrostatic energy : -1657890.15399474 Ha -45113486.43911507 eV + | Energy correction for multipole + | error in Hartree potential : -0.08273489 Ha -2.25133081 eV + | Sum of eigenvalues per atom : -26227.13454939 eV + | Total energy (T->0) per atom : -45073.68159512 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68159966 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.886979 s + Time summed over all CPUs for getting density from density matrix: real work 18160.196 s, elapsed 19875.952 s + Integration grid: deviation in total charge ( - N_e) = 1.909939E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3479E+00 + | Change of sum of eigenvalues : -0.9199E+03 eV + | Change of total energy : 0.7078E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.419 s 119.382 s + | Charge density update : 43.564 s 43.567 s + | Density mixing & preconditioning : 7.860 s 7.814 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 24.829 s 24.829 s + | Solution of K.-S. eqns. : 34.320 s 34.325 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 032516.257 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0075253814 + | Charge integration error : 0.0075253814 + | Normalization factor for density and gradient : 0.9999994866 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.660523E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.145316E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.661728E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00072180 eV/Angstrom + | Dipole correction potential jump : 0.07722704 eV + Time summed over all CPUs for potential: real work 4151.935 s, elapsed 4398.687 s + | RMS charge density error from multipole expansion : 0.425265E-01 + | Average real-space part of the electrostatic potential : -0.24630585 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.744 s, elapsed 12665.067 s + | Time get_set_full_local_matrix_scalapack: 1.974945 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.615 s + Finished back-transformation of eigenvectors + | Time : 3.122 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.91182179 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.91850012 eV (relative to internal zero) + | Occupation number: 1.65506513 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89384248 eV (relative to internal zero) + | Occupation number: 0.01100130 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02465764 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488655.39061640 Ha -13296989.72206061 eV + | XC energy correction : -34228.04380158 Ha -931392.46056758 eV + | XC potential correction : 44478.02505722 Ha 1210308.64163276 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 902.77227193 Ha 24565.68340741 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012476 Ha -0.00339497 eV + | --------------------------- + | Total energy : -839808.68041228 Ha -22852356.90913612 eV + | Total energy, T -> 0 : -839808.68053704 Ha -22852356.91253109 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.68066180 Ha -22852356.91592606 eV + + Derived energy quantities: + | Kinetic energy : 852309.12691172 Ha 23192511.36525408 eV + | Electrostatic energy : -1657889.76352242 Ha -45113475.81382262 eV + | Energy correction for multipole + | error in Hartree potential : -0.08269283 Ha -2.25018642 eV + | Sum of eigenvalues per atom : -26226.80418552 eV + | Total energy (T->0) per atom : -45073.68227324 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68227993 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.924825 s + Time summed over all CPUs for getting density from density matrix: real work 18161.056 s, elapsed 19846.224 s + Integration grid: deviation in total charge ( - N_e) = 1.891749E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2814E+00 + | Change of sum of eigenvalues : 0.1675E+03 eV + | Change of total energy : -0.3427E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.420 s 119.388 s + | Charge density update : 43.528 s 43.532 s + | Density mixing & preconditioning : 7.865 s 7.818 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.838 s 24.839 s + | Solution of K.-S. eqns. : 34.350 s 34.358 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 032715.693 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0076910164 + | Charge integration error : 0.0076910164 + | Normalization factor for density and gradient : 0.9999994753 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.237828E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145321E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.237387E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00250836 eV/Angstrom + | Dipole correction potential jump : -0.26837544 eV + Time summed over all CPUs for potential: real work 4152.308 s, elapsed 4396.724 s + | RMS charge density error from multipole expansion : 0.425133E-01 + | Average real-space part of the electrostatic potential : -0.24643077 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.569 s, elapsed 12667.973 s + | Time get_set_full_local_matrix_scalapack: 1.962469 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.517 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.90170647 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90278284 eV (relative to internal zero) + | Occupation number: 1.12098869 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89054021 eV (relative to internal zero) + | Occupation number: 0.11430240 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01224263 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01225011 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488661.02058560 Ha -13297142.92131707 eV + | XC energy correction : -34227.96042738 Ha -931390.19184029 eV + | XC potential correction : 44477.91521793 Ha 1210305.65275361 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 908.45572255 Ha 24720.33796749 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011805 Ha -0.00321223 eV + | --------------------------- + | Total energy : -839808.65339595 Ha -22852356.17398437 eV + | Total energy, T -> 0 : -839808.65351400 Ha -22852356.17719661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65363204 Ha -22852356.18040884 eV + + Derived energy quantities: + | Kinetic energy : 852307.85661411 Ha 23192476.79869730 eV + | Electrostatic energy : -1657888.54958267 Ha -45113442.78084139 eV + | Energy correction for multipole + | error in Hartree potential : -0.08258494 Ha -2.24725057 eV + | Sum of eigenvalues per atom : -26227.10635368 eV + | Total energy (T->0) per atom : -45073.68082287 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68082921 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.865881 s + Time summed over all CPUs for getting density from density matrix: real work 18164.727 s, elapsed 19834.985 s + Integration grid: deviation in total charge ( - N_e) = 1.946319E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2588E+00 + | Change of sum of eigenvalues : -0.1532E+03 eV + | Change of total energy : 0.7352E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.220 s 119.187 s + | Charge density update : 43.459 s 43.461 s + | Density mixing & preconditioning : 7.867 s 7.822 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 24.844 s 24.846 s + | Solution of K.-S. eqns. : 34.217 s 34.222 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 032914.928 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0127047101 + | Charge integration error : 0.0127047101 + | Normalization factor for density and gradient : 0.9999991333 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.502162E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145411E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.501976E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00240875 eV/Angstrom + | Dipole correction potential jump : -0.25771822 eV + Time summed over all CPUs for potential: real work 4151.969 s, elapsed 4398.830 s + | RMS charge density error from multipole expansion : 0.424773E-01 + | Average real-space part of the electrostatic potential : -0.24662686 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.750 s, elapsed 12670.088 s + | Time get_set_full_local_matrix_scalapack: 1.962881 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.962 s + Finished solving standard eigenproblem + | Time : 21.558 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.91955233 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92013527 eV (relative to internal zero) + | Occupation number: 1.06570271 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.90864530 eV (relative to internal zero) + | Occupation number: 0.12295525 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01148997 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01149844 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488671.95712638 Ha -13297440.51973340 eV + | XC energy correction : -34227.87757047 Ha -931387.93718896 eV + | XC potential correction : 44477.80461353 Ha 1210302.64305458 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 919.42967894 Ha 25018.95451422 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012542 Ha -0.00341273 eV + | --------------------------- + | Total energy : -839808.64372784 Ha -22852355.91090167 eV + | Total energy, T -> 0 : -839808.64385325 Ha -22852355.91431441 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64397867 Ha -22852355.91772714 eV + + Derived energy quantities: + | Kinetic energy : 852306.38772228 Ha 23192436.82811697 eV + | Electrostatic energy : -1657887.15387964 Ha -45113404.80182968 eV + | Energy correction for multipole + | error in Hartree potential : -0.08245809 Ha -2.24379876 eV + | Sum of eigenvalues per atom : -26227.69333281 eV + | Total energy (T->0) per atom : -45073.68030437 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68031110 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.863827 s + Time summed over all CPUs for getting density from density matrix: real work 18161.292 s, elapsed 19848.863 s + Integration grid: deviation in total charge ( - N_e) = 1.873559E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2042E+00 + | Change of sum of eigenvalues : -0.2976E+03 eV + | Change of total energy : 0.2631E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.356 s 119.322 s + | Charge density update : 43.505 s 43.507 s + | Density mixing & preconditioning : 7.855 s 7.812 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.700 s + | Integration : 24.848 s 24.850 s + | Solution of K.-S. eqns. : 34.309 s 34.312 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 033114.303 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0024952629 + | Charge integration error : 0.0024952629 + | Normalization factor for density and gradient : 0.9999998298 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.210554E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145499E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.210104E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00300760 eV/Angstrom + | Dipole correction potential jump : -0.32179054 eV + Time summed over all CPUs for potential: real work 4152.849 s, elapsed 4394.960 s + | RMS charge density error from multipole expansion : 0.424610E-01 + | Average real-space part of the electrostatic potential : -0.24670851 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.669 s, elapsed 12664.557 s + | Time get_set_full_local_matrix_scalapack: 1.973549 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.941 s + Finished solving standard eigenproblem + | Time : 21.612 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92819641 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92899258 eV (relative to internal zero) + | Occupation number: 1.08964813 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91684606 eV (relative to internal zero) + | Occupation number: 0.10845390 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01214651 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01218769 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488677.02564896 Ha -13297578.44125023 eV + | XC energy correction : -34227.83695508 Ha -931386.83198790 eV + | XC potential correction : 44477.75069351 Ha 1210301.17581619 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 924.50655598 Ha 25157.10336760 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011814 Ha -0.00321480 eV + | --------------------------- + | Total energy : -839808.64867800 Ha -22852356.04560246 eV + | Total energy, T -> 0 : -839808.64879614 Ha -22852356.04881725 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64891428 Ha -22852356.05203205 eV + + Derived energy quantities: + | Kinetic energy : 852305.88564727 Ha 23192423.16596077 eV + | Electrostatic energy : -1657886.69737019 Ha -45113392.37957533 eV + | Energy correction for multipole + | error in Hartree potential : -0.08242246 Ha -2.24282917 eV + | Sum of eigenvalues per atom : -26227.96536736 eV + | Total energy (T->0) per atom : -45073.68056966 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68057600 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.292 s + | Time get_set_full_local_matrix_scalapack: 1.942573 s + Time summed over all CPUs for getting density from density matrix: real work 18160.671 s, elapsed 19847.121 s + Integration grid: deviation in total charge ( - N_e) = 2.164597E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1752E+00 + | Change of sum of eigenvalues : -0.1379E+03 eV + | Change of total energy : -0.1347E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.446 s 119.408 s + | Charge density update : 43.568 s 43.570 s + | Density mixing & preconditioning : 7.853 s 7.803 s + | Hartree multipole update : 0.094 s 0.094 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 24.838 s 24.840 s + | Solution of K.-S. eqns. : 34.352 s 34.357 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 033313.759 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0077335901 + | Charge integration error : 0.0077335901 + | Normalization factor for density and gradient : 0.9999994724 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.240436E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145679E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.240099E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00342547 eV/Angstrom + | Dipole correction potential jump : -0.36649929 eV + Time summed over all CPUs for potential: real work 4151.742 s, elapsed 4395.610 s + | RMS charge density error from multipole expansion : 0.424239E-01 + | Average real-space part of the electrostatic potential : -0.24693258 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.376 s, elapsed 12670.570 s + | Time get_set_full_local_matrix_scalapack: 1.962010 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.924 s + Finished solving standard eigenproblem + | Time : 21.661 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94066767 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94127658 eV (relative to internal zero) + | Occupation number: 1.06862279 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93061314 eV (relative to internal zero) + | Occupation number: 0.15504800 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01066343 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01086909 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.62554350 Ha -13297785.24490275 eV + | XC energy correction : -34227.72445069 Ha -931383.77058775 eV + | XC potential correction : 44477.60133908 Ha 1210297.11167530 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 932.13977685 Ha 25364.81387559 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011956 Ha -0.00325339 eV + | --------------------------- + | Total energy : -839808.65220172 Ha -22852356.14148772 eV + | Total energy, T -> 0 : -839808.65232128 Ha -22852356.14474111 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65244084 Ha -22852356.14799449 eV + + Derived energy quantities: + | Kinetic energy : 852304.47824714 Ha 23192384.86865479 eV + | Electrostatic energy : -1657885.40599817 Ha -45113357.23955476 eV + | Energy correction for multipole + | error in Hartree potential : -0.08234514 Ha -2.24072534 eV + | Sum of eigenvalues per atom : -26228.37326411 eV + | Total energy (T->0) per atom : -45073.68075886 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68076528 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.373 s + | Time get_set_full_local_matrix_scalapack: 1.791057 s + Time summed over all CPUs for getting density from density matrix: real work 18159.024 s, elapsed 19869.604 s + Integration grid: deviation in total charge ( - N_e) = 2.237357E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1927E+00 + | Change of sum of eigenvalues : -0.2068E+03 eV + | Change of total energy : -0.9589E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.465 s 119.429 s + | Charge density update : 43.540 s 43.542 s + | Density mixing & preconditioning : 7.858 s 7.814 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 24.849 s 24.851 s + | Solution of K.-S. eqns. : 34.378 s 34.382 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 033513.239 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0202045197 + | Charge integration error : 0.0202045197 + | Normalization factor for density and gradient : 0.9999986217 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.615788E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145966E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.615706E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00242748 eV/Angstrom + | Dipole correction potential jump : -0.25972214 eV + Time summed over all CPUs for potential: real work 4151.264 s, elapsed 4393.912 s + | RMS charge density error from multipole expansion : 0.424019E-01 + | Average real-space part of the electrostatic potential : -0.24723273 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11817.717 s, elapsed 12672.797 s + | Time get_set_full_local_matrix_scalapack: 1.967204 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.526 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96160958 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96167655 eV (relative to internal zero) + | Occupation number: 1.00755659 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95194543 eV (relative to internal zero) + | Occupation number: 0.17171388 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00973112 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00980837 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488697.64724228 Ha -13298139.58335495 eV + | XC energy correction : -34227.63899953 Ha -931381.44534333 eV + | XC potential correction : 44477.48535888 Ha 1210293.95569373 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 945.20908166 Ha 25720.44775390 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014050 Ha -0.00382328 eV + | --------------------------- + | Total energy : -839808.63512471 Ha -22852355.67679877 eV + | Total energy, T -> 0 : -839808.63526522 Ha -22852355.68062205 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63540572 Ha -22852355.68444533 eV + + Derived energy quantities: + | Kinetic energy : 852303.09692503 Ha 23192347.28096768 eV + | Electrostatic energy : -1657884.09305021 Ha -45113321.51242311 eV + | Energy correction for multipole + | error in Hartree potential : -0.08217738 Ha -2.23616022 eV + | Sum of eigenvalues per atom : -26229.07215652 eV + | Total energy (T->0) per atom : -45073.67984344 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67985098 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.873750 s + Time summed over all CPUs for getting density from density matrix: real work 18160.786 s, elapsed 19819.189 s + Integration grid: deviation in total charge ( - N_e) = 2.546585E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1941E+00 + | Change of sum of eigenvalues : -0.3543E+03 eV + | Change of total energy : 0.4647E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.307 s 119.271 s + | Charge density update : 43.449 s 43.451 s + | Density mixing & preconditioning : 7.867 s 7.820 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 24.854 s 24.855 s + | Solution of K.-S. eqns. : 34.271 s 34.280 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 033712.555 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0250006660 + | Charge integration error : 0.0250006660 + | Normalization factor for density and gradient : 0.9999982945 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.984869E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146268E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.981462E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00155290 eV/Angstrom + | Dipole correction potential jump : -0.16614875 eV + Time summed over all CPUs for potential: real work 4152.099 s, elapsed 4395.369 s + | RMS charge density error from multipole expansion : 0.424178E-01 + | Average real-space part of the electrostatic potential : -0.24757313 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.336 s, elapsed 12671.563 s + | Time get_set_full_local_matrix_scalapack: 1.957926 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.551 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.3638E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.97551536 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00046150 eV (relative to internal zero) + | Occupation number: 1.99958115 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97389480 eV (relative to internal zero) + | Occupation number: 0.81872765 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02656669 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02708071 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.73471776 Ha -13298359.65475993 eV + | XC energy correction : -34227.58262432 Ha -931379.91129581 eV + | XC potential correction : 44477.40658129 Ha 1210291.81204622 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.32407229 Ha 25941.26788420 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016814 Ha -0.00457521 eV + | --------------------------- + | Total energy : -839808.63001195 Ha -22852355.53767343 eV + | Total energy, T -> 0 : -839808.63018009 Ha -22852355.54224864 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63034822 Ha -22852355.54682386 eV + + Derived energy quantities: + | Kinetic energy : 852302.04455884 Ha 23192318.64462669 eV + | Electrostatic energy : -1657883.09194647 Ha -45113294.27100431 eV + | Energy correction for multipole + | error in Hartree potential : -0.08212662 Ha -2.23477897 eV + | Sum of eigenvalues per atom : -26229.50622241 eV + | Total energy (T->0) per atom : -45073.67957051 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67957953 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.888805 s + Time summed over all CPUs for getting density from density matrix: real work 18157.184 s, elapsed 19873.048 s + Integration grid: deviation in total charge ( - N_e) = 2.473826E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1175E+00 + | Change of sum of eigenvalues : -0.2201E+03 eV + | Change of total energy : 0.1391E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.401 s 119.372 s + | Charge density update : 43.571 s 43.574 s + | Density mixing & preconditioning : 7.865 s 7.826 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 24.851 s 24.853 s + | Solution of K.-S. eqns. : 34.264 s 34.273 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 033911.982 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0096329611 + | Charge integration error : 0.0096329611 + | Normalization factor for density and gradient : 0.9999993429 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.880599E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146356E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.881143E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00137687 eV/Angstrom + | Dipole correction potential jump : -0.14731433 eV + Time summed over all CPUs for potential: real work 4152.182 s, elapsed 4395.677 s + | RMS charge density error from multipole expansion : 0.424407E-01 + | Average real-space part of the electrostatic potential : -0.24774415 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.730 s, elapsed 12668.325 s + | Time get_set_full_local_matrix_scalapack: 1.952851 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.577 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96727262 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99697825 eV (relative to internal zero) + | Occupation number: 1.99997343 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96359057 eV (relative to internal zero) + | Occupation number: 0.60256065 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03338769 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488699.46202176 Ha -13298188.96601721 eV + | XC energy correction : -34227.58589142 Ha -931380.00019816 eV + | XC potential correction : 44477.40813431 Ha 1210291.85430612 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 947.05391714 Ha 25770.64828152 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017156 Ha -0.00466841 eV + | --------------------------- + | Total energy : -839808.62918518 Ha -22852355.51517583 eV + | Total energy, T -> 0 : -839808.62935674 Ha -22852355.51984425 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62952830 Ha -22852355.52451266 eV + + Derived energy quantities: + | Kinetic energy : 852302.23539074 Ha 23192323.83742689 eV + | Electrostatic energy : -1657883.27868450 Ha -45113299.35240457 eV + | Energy correction for multipole + | error in Hartree potential : -0.08223719 Ha -2.23778787 eV + | Sum of eigenvalues per atom : -26229.16955822 eV + | Total energy (T->0) per atom : -45073.67952632 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67953553 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.901040 s + Time summed over all CPUs for getting density from density matrix: real work 18165.770 s, elapsed 19851.769 s + Integration grid: deviation in total charge ( - N_e) = 2.310117E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7756E-01 + | Change of sum of eigenvalues : 0.1707E+03 eV + | Change of total energy : 0.2250E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.338 s 119.298 s + | Charge density update : 43.514 s 43.517 s + | Density mixing & preconditioning : 7.869 s 7.818 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 24.845 s 24.846 s + | Solution of K.-S. eqns. : 34.273 s 34.280 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 034111.329 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005743015 + | Charge integration error : 0.0005743015 + | Normalization factor for density and gradient : 0.9999999608 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.860037E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146404E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.860294E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00117925 eV/Angstrom + | Dipole correction potential jump : -0.12617041 eV + Time summed over all CPUs for potential: real work 4151.881 s, elapsed 4396.871 s + | RMS charge density error from multipole expansion : 0.424441E-01 + | Average real-space part of the electrostatic potential : -0.24775222 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11816.038 s, elapsed 12670.581 s + | Time get_set_full_local_matrix_scalapack: 1.993802 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.640 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97102641 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99770837 eV (relative to internal zero) + | Occupation number: 1.99983896 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96787911 eV (relative to internal zero) + | Occupation number: 0.65625133 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02982926 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02990524 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.72235935 Ha -13298223.26154813 eV + | XC energy correction : -34227.61250262 Ha -931380.72432572 eV + | XC potential correction : 44477.44255651 Ha 1210292.79098193 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 948.30619612 Ha 25804.72452637 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016570 Ha -0.00450905 eV + | --------------------------- + | Total energy : -839808.62943279 Ha -22852355.52191367 eV + | Total energy, T -> 0 : -839808.62959849 Ha -22852355.52642271 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62976420 Ha -22852355.53093176 eV + + Derived energy quantities: + | Kinetic energy : 852302.71052747 Ha 23192336.76655511 eV + | Electrostatic energy : -1657883.72745764 Ha -45113311.56414305 eV + | Energy correction for multipole + | error in Hartree potential : -0.08227778 Ha -2.23889226 eV + | Sum of eigenvalues per atom : -26229.23720226 eV + | Total energy (T->0) per atom : -45073.67953930 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67954819 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.948577 s + Time summed over all CPUs for getting density from density matrix: real work 18166.979 s, elapsed 19871.389 s + Integration grid: deviation in total charge ( - N_e) = 2.692104E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6504E-01 + | Change of sum of eigenvalues : -0.3430E+02 eV + | Change of total energy : -0.6738E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.536 s 119.504 s + | Charge density update : 43.596 s 43.599 s + | Density mixing & preconditioning : 7.862 s 7.817 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.849 s 24.851 s + | Solution of K.-S. eqns. : 34.397 s 34.401 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 034310.884 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0101800478 + | Charge integration error : 0.0101800478 + | Normalization factor for density and gradient : 0.9999993055 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.557491E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146769E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.557138E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00124400 eV/Angstrom + | Dipole correction potential jump : -0.13309850 eV + Time summed over all CPUs for potential: real work 4151.821 s, elapsed 4396.854 s + | RMS charge density error from multipole expansion : 0.424845E-01 + | Average real-space part of the electrostatic potential : -0.24793407 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11816.185 s, elapsed 12664.013 s + | Time get_set_full_local_matrix_scalapack: 1.930610 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.925 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97796302 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00396962 eV (relative to internal zero) + | Occupation number: 1.99976483 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97426515 eV (relative to internal zero) + | Occupation number: 0.60100432 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02970447 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02970656 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.20024570 Ha -13298317.89965076 eV + | XC energy correction : -34227.65726876 Ha -931381.94247458 eV + | XC potential correction : 44477.49781863 Ha 1210294.29474076 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.77388237 Ha 25899.08507023 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016948 Ha -0.00461191 eV + | --------------------------- + | Total energy : -839808.62913691 Ha -22852355.51386246 eV + | Total energy, T -> 0 : -839808.62930640 Ha -22852355.51847437 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62947588 Ha -22852355.52308628 eV + + Derived energy quantities: + | Kinetic energy : 852303.76366620 Ha 23192365.42391815 eV + | Electrostatic energy : -1657884.73553435 Ha -45113338.99530602 eV + | Energy correction for multipole + | error in Hartree potential : -0.08233465 Ha -2.24043972 eV + | Sum of eigenvalues per atom : -26229.42386519 eV + | Total energy (T->0) per atom : -45073.67952362 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67953271 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.256 s + | Time get_set_full_local_matrix_scalapack: 1.930407 s + Time summed over all CPUs for getting density from density matrix: real work 18165.015 s, elapsed 19812.700 s + Integration grid: deviation in total charge ( - N_e) = 2.346496E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6466E-01 + | Change of sum of eigenvalues : -0.9464E+02 eV + | Change of total energy : 0.8051E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.241 s 119.205 s + | Charge density update : 43.453 s 43.456 s + | Density mixing & preconditioning : 7.863 s 7.817 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 24.837 s 24.838 s + | Solution of K.-S. eqns. : 34.254 s 34.258 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 034510.138 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9979922977 + | Charge integration error : -0.0020077023 + | Normalization factor for density and gradient : 1.0000001370 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.798409E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146802E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.799051E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00106586 eV/Angstrom + | Dipole correction potential jump : -0.11403887 eV + Time summed over all CPUs for potential: real work 4152.163 s, elapsed 4397.447 s + | RMS charge density error from multipole expansion : 0.424765E-01 + | Average real-space part of the electrostatic potential : -0.24788837 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11813.863 s, elapsed 12661.395 s + | Time get_set_full_local_matrix_scalapack: 1.963197 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.504 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98149640 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00697980 eV (relative to internal zero) + | Occupation number: 1.99968652 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97938243 eV (relative to internal zero) + | Occupation number: 0.76497059 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02759737 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02766790 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.37522456 Ha -13298349.87245238 eV + | XC energy correction : -34227.68927677 Ha -931382.81345663 eV + | XC potential correction : 44477.54009250 Ha 1210295.44507109 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 952.93800923 Ha 25930.76257389 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016093 Ha -0.00437916 eV + | --------------------------- + | Total energy : -839808.62972305 Ha -22852355.52981214 eV + | Total energy, T -> 0 : -839808.62988398 Ha -22852355.53419130 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63004492 Ha -22852355.53857046 eV + + Derived energy quantities: + | Kinetic energy : 852304.30750539 Ha 23192380.22253548 eV + | Electrostatic energy : -1657885.24795168 Ha -45113352.93889099 eV + | Energy correction for multipole + | error in Hartree potential : -0.08232444 Ha -2.24016211 eV + | Sum of eigenvalues per atom : -26229.48692791 eV + | Total energy (T->0) per atom : -45073.67955462 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67956326 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.301 s + | Time get_set_full_local_matrix_scalapack: 1.876875 s + Time summed over all CPUs for getting density from density matrix: real work 18164.438 s, elapsed 19861.743 s + Integration grid: deviation in total charge ( - N_e) = 3.128662E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5577E-01 + | Change of sum of eigenvalues : -0.3197E+02 eV + | Change of total energy : -0.1595E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.272 s 119.237 s + | Charge density update : 43.549 s 43.551 s + | Density mixing & preconditioning : 7.865 s 7.821 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.696 s 8.697 s + | Integration : 24.832 s 24.833 s + | Solution of K.-S. eqns. : 34.190 s 34.194 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 034709.423 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9994490971 + | Charge integration error : -0.0005509029 + | Normalization factor for density and gradient : 1.0000000376 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.281351E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146798E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.281437E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00137936 eV/Angstrom + | Dipole correction potential jump : -0.14758137 eV + Time summed over all CPUs for potential: real work 4152.068 s, elapsed 4396.802 s + | RMS charge density error from multipole expansion : 0.424753E-01 + | Average real-space part of the electrostatic potential : -0.24789102 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.864 s, elapsed 12672.650 s + | Time get_set_full_local_matrix_scalapack: 1.977001 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.956 s + Finished solving standard eigenproblem + | Time : 21.500 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97928902 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00394652 eV (relative to internal zero) + | Occupation number: 1.99951170 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97630851 eV (relative to internal zero) + | Occupation number: 0.67338402 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02763801 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02790852 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.48805966 Ha -13298352.94285168 eV + | XC energy correction : -34227.68292519 Ha -931382.64062136 eV + | XC potential correction : 44477.53186809 Ha 1210295.22127369 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.05370334 Ha 25933.91077071 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017290 Ha -0.00470490 eV + | --------------------------- + | Total energy : -839808.62873687 Ha -22852355.50297676 eV + | Total energy, T -> 0 : -839808.62890977 Ha -22852355.50768166 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62908268 Ha -22852355.51238656 eV + + Derived energy quantities: + | Kinetic energy : 852304.25854387 Ha 23192378.89022477 eV + | Electrostatic energy : -1657885.20435556 Ha -45113351.75258017 eV + | Energy correction for multipole + | error in Hartree potential : -0.08232510 Ha -2.24018006 eV + | Sum of eigenvalues per atom : -26229.49298393 eV + | Total energy (T->0) per atom : -45073.67950233 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951161 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.898327 s + Time summed over all CPUs for getting density from density matrix: real work 18166.552 s, elapsed 19848.920 s + Integration grid: deviation in total charge ( - N_e) = 2.510205E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6080E-01 + | Change of sum of eigenvalues : -0.3070E+01 eV + | Change of total energy : 0.2684E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.448 s 119.414 s + | Charge density update : 43.520 s 43.523 s + | Density mixing & preconditioning : 7.772 s 7.727 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.854 s 24.856 s + | Solution of K.-S. eqns. : 34.469 s 34.472 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 034908.884 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0056103387 + | Charge integration error : 0.0056103387 + | Normalization factor for density and gradient : 0.9999996173 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.280242E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147005E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.278496E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00063479 eV/Angstrom + | Dipole correction potential jump : -0.06791727 eV + Time summed over all CPUs for potential: real work 4152.353 s, elapsed 4399.056 s + | RMS charge density error from multipole expansion : 0.424985E-01 + | Average real-space part of the electrostatic potential : -0.24798987 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.062 s, elapsed 12669.964 s + | Time get_set_full_local_matrix_scalapack: 1.981377 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.936 s + Finished solving standard eigenproblem + | Time : 21.598 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98595875 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98752723 eV (relative to internal zero) + | Occupation number: 1.17554317 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97513610 eV (relative to internal zero) + | Occupation number: 0.12587989 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01239112 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01260635 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.56454655 Ha -13298327.81278128 eV + | XC energy correction : -34227.71227636 Ha -931383.43930728 eV + | XC potential correction : 44477.56852202 Ha 1210296.21867775 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 952.11960254 Ha 25908.49259475 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010657 Ha -0.00289997 eV + | --------------------------- + | Total energy : -839808.63202180 Ha -22852355.59236418 eV + | Total energy, T -> 0 : -839808.63212837 Ha -22852355.59526415 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63223494 Ha -22852355.59816413 eV + + Derived energy quantities: + | Kinetic energy : 852304.95161827 Ha 23192397.74973860 eV + | Electrostatic energy : -1657885.87136371 Ha -45113369.90279550 eV + | Energy correction for multipole + | error in Hartree potential : -0.08239214 Ha -2.24200409 eV + | Sum of eigenvalues per atom : -26229.44341771 eV + | Total energy (T->0) per atom : -45073.67967508 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67968080 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.882269 s + Time summed over all CPUs for getting density from density matrix: real work 18173.216 s, elapsed 19853.124 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4621E-01 + | Change of sum of eigenvalues : 0.2513E+02 eV + | Change of total energy : -0.8939E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.422 s 119.389 s + | Charge density update : 43.520 s 43.522 s + | Density mixing & preconditioning : 7.863 s 7.819 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.701 s 8.701 s + | Integration : 24.848 s 24.850 s + | Solution of K.-S. eqns. : 34.350 s 34.355 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 035108.317 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002499290 + | Charge integration error : 0.0002499290 + | Normalization factor for density and gradient : 0.9999999830 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.212805E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147039E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.213048E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00086474 eV/Angstrom + | Dipole correction potential jump : -0.09252085 eV + Time summed over all CPUs for potential: real work 4152.500 s, elapsed 4397.210 s + | RMS charge density error from multipole expansion : 0.425015E-01 + | Average real-space part of the electrostatic potential : -0.24801552 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11817.440 s, elapsed 12668.923 s + | Time get_set_full_local_matrix_scalapack: 1.978025 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.921 s + Finished solving standard eigenproblem + | Time : 21.712 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98325076 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01025332 eV (relative to internal zero) + | Occupation number: 1.99986586 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98284642 eV (relative to internal zero) + | Occupation number: 0.95440024 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02740691 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02754978 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.01811875 Ha -13298340.15510874 eV + | XC energy correction : -34227.70091948 Ha -931383.13027101 eV + | XC potential correction : 44477.55345991 Ha 1210295.80881701 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 952.57879145 Ha 25920.98776070 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014256 Ha -0.00387918 eV + | --------------------------- + | Total energy : -839808.63011032 Ha -22852355.54035014 eV + | Total energy, T -> 0 : -839808.63025288 Ha -22852355.54422932 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63039543 Ha -22852355.54810850 eV + + Derived energy quantities: + | Kinetic energy : 852304.88122261 Ha 23192395.83417515 eV + | Electrostatic energy : -1657885.81041344 Ha -45113368.24425428 eV + | Energy correction for multipole + | error in Hartree potential : -0.08240265 Ha -2.24229020 eV + | Sum of eigenvalues per atom : -26229.46776156 eV + | Total energy (T->0) per atom : -45073.67957442 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67958207 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.297 s + | Time get_set_full_local_matrix_scalapack: 1.919446 s + Time summed over all CPUs for getting density from density matrix: real work 18161.000 s, elapsed 19839.335 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7893E-01 + | Change of sum of eigenvalues : -0.1234E+02 eV + | Change of total energy : 0.5201E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.548 s 119.518 s + | Charge density update : 43.539 s 43.541 s + | Density mixing & preconditioning : 7.863 s 7.823 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.713 s 8.713 s + | Integration : 24.846 s 24.848 s + | Solution of K.-S. eqns. : 34.443 s 34.447 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 035307.880 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0046339071 + | Charge integration error : 0.0046339071 + | Normalization factor for density and gradient : 0.9999996839 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.729345E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147337E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.729127E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00117767 eV/Angstrom + | Dipole correction potential jump : -0.12600234 eV + Time summed over all CPUs for potential: real work 4152.041 s, elapsed 4395.873 s + | RMS charge density error from multipole expansion : 0.425298E-01 + | Average real-space part of the electrostatic potential : -0.24814759 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11816.791 s, elapsed 12667.669 s + | Time get_set_full_local_matrix_scalapack: 1.981234 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.589 s + Finished back-transformation of eigenvectors + | Time : 3.116 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98474204 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00850731 eV (relative to internal zero) + | Occupation number: 1.99922316 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98128382 eV (relative to internal zero) + | Occupation number: 0.62479442 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02722349 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.52451148 Ha -13298408.35752511 eV + | XC energy correction : -34227.70284598 Ha -931383.18269361 eV + | XC potential correction : 44477.55407452 Ha 1210295.82554138 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 955.08797859 Ha 25989.26621681 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016940 Ha -0.00460957 eV + | --------------------------- + | Total energy : -839808.62862780 Ha -22852355.50000865 eV + | Total energy, T -> 0 : -839808.62879719 Ha -22852355.50461821 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62896659 Ha -22852355.50922778 eV + + Derived energy quantities: + | Kinetic energy : 852305.39380424 Ha 23192409.78223113 eV + | Electrostatic energy : -1657886.31958606 Ha -45113382.09954617 eV + | Energy correction for multipole + | error in Hartree potential : -0.08247183 Ha -2.24417260 eV + | Sum of eigenvalues per atom : -26229.60228309 eV + | Total energy (T->0) per atom : -45073.67949629 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67950538 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.882075 s + Time summed over all CPUs for getting density from density matrix: real work 18171.349 s, elapsed 19866.520 s + Integration grid: deviation in total charge ( - N_e) = 2.692104E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6159E-01 + | Change of sum of eigenvalues : -0.6820E+02 eV + | Change of total energy : 0.4034E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.432 s 119.402 s + | Charge density update : 43.537 s 43.540 s + | Density mixing & preconditioning : 7.856 s 7.815 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.844 s 24.845 s + | Solution of K.-S. eqns. : 34.361 s 34.367 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 035507.330 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0069498448 + | Charge integration error : 0.0069498448 + | Normalization factor for density and gradient : 0.9999995259 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.408860E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147600E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.408458E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00063971 eV/Angstrom + | Dipole correction potential jump : -0.06844374 eV + Time summed over all CPUs for potential: real work 4152.869 s, elapsed 4397.519 s + | RMS charge density error from multipole expansion : 0.425605E-01 + | Average real-space part of the electrostatic potential : -0.24826675 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11817.853 s, elapsed 12665.578 s + | Time get_set_full_local_matrix_scalapack: 1.966199 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.523 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99181220 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99306259 eV (relative to internal zero) + | Occupation number: 1.14036011 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98152515 eV (relative to internal zero) + | Occupation number: 0.14572251 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01153744 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01156168 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.05347326 Ha -13298422.75130750 eV + | XC energy correction : -34227.71902199 Ha -931383.62286547 eV + | XC potential correction : 44477.57330069 Ha 1210296.34871213 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 955.61119207 Ha 26003.50357991 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011300 Ha -0.00307487 eV + | --------------------------- + | Total energy : -839808.63132595 Ha -22852355.57342904 eV + | Total energy, T -> 0 : -839808.63143894 Ha -22852355.57650392 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63155194 Ha -22852355.57957879 eV + + Derived energy quantities: + | Kinetic energy : 852305.99320013 Ha 23192426.09262311 eV + | Electrostatic energy : -1657886.90550408 Ha -45113398.04318668 eV + | Energy correction for multipole + | error in Hartree potential : -0.08251853 Ha -2.24544342 eV + | Sum of eigenvalues per atom : -26229.63067319 eV + | Total energy (T->0) per atom : -45073.67963807 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67964414 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.343 s + | Time get_set_full_local_matrix_scalapack: 1.833351 s + Time summed over all CPUs for getting density from density matrix: real work 18159.748 s, elapsed 19826.800 s + Integration grid: deviation in total charge ( - N_e) = 2.637535E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3757E-01 + | Change of sum of eigenvalues : -0.1439E+02 eV + | Change of total energy : -0.7342E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.207 s 119.175 s + | Charge density update : 43.467 s 43.470 s + | Density mixing & preconditioning : 7.862 s 7.818 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.697 s 8.697 s + | Integration : 24.840 s 24.841 s + | Solution of K.-S. eqns. : 34.203 s 34.208 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 035706.553 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0022769097 + | Charge integration error : 0.0022769097 + | Normalization factor for density and gradient : 0.9999998447 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.930223E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147648E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.930179E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00091429 eV/Angstrom + | Dipole correction potential jump : -0.09782186 eV + Time summed over all CPUs for potential: real work 4152.670 s, elapsed 4393.423 s + | RMS charge density error from multipole expansion : 0.425625E-01 + | Average real-space part of the electrostatic potential : -0.24829542 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.879 s, elapsed 12667.027 s + | Time get_set_full_local_matrix_scalapack: 1.968777 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.579 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98876565 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01435262 eV (relative to internal zero) + | Occupation number: 1.99970373 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98750599 eV (relative to internal zero) + | Occupation number: 0.85861070 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02684663 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.39460627 Ha -13298432.03400906 eV + | XC energy correction : -34227.72524299 Ha -931383.79214727 eV + | XC potential correction : 44477.58104272 Ha 1210296.55938334 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 955.95274509 Ha 26012.79771040 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015367 Ha -0.00418163 eV + | --------------------------- + | Total energy : -839808.62938491 Ha -22852355.52061070 eV + | Total energy, T -> 0 : -839808.62953858 Ha -22852355.52479234 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62969225 Ha -22852355.52897397 eV + + Derived energy quantities: + | Kinetic energy : 852306.30117943 Ha 23192434.47316634 eV + | Electrostatic energy : -1657887.20532135 Ha -45113406.20162977 eV + | Energy correction for multipole + | error in Hartree potential : -0.08253806 Ha -2.24597499 eV + | Sum of eigenvalues per atom : -26229.64898227 eV + | Total energy (T->0) per atom : -45073.67953608 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67954433 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.296 s + | Time get_set_full_local_matrix_scalapack: 1.874488 s + Time summed over all CPUs for getting density from density matrix: real work 18166.808 s, elapsed 19890.886 s + Integration grid: deviation in total charge ( - N_e) = 3.055902E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6782E-01 + | Change of sum of eigenvalues : -0.9283E+01 eV + | Change of total energy : 0.5282E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.456 s 119.425 s + | Charge density update : 43.589 s 43.591 s + | Density mixing & preconditioning : 7.866 s 7.822 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.842 s 24.844 s + | Solution of K.-S. eqns. : 34.329 s 34.333 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 035906.030 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003263752 + | Charge integration error : 0.0003263752 + | Normalization factor for density and gradient : 0.9999999777 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.666167E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147668E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.666189E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00102566 eV/Angstrom + | Dipole correction potential jump : -0.10973805 eV + Time summed over all CPUs for potential: real work 4152.711 s, elapsed 4395.076 s + | RMS charge density error from multipole expansion : 0.425617E-01 + | Average real-space part of the electrostatic potential : -0.24829791 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.725 s, elapsed 12667.427 s + | Time get_set_full_local_matrix_scalapack: 1.978486 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.896 s + Finished solving standard eigenproblem + | Time : 21.620 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98676262 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01198209 eV (relative to internal zero) + | Occupation number: 1.99963832 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98437246 eV (relative to internal zero) + | Occupation number: 0.73534828 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02760962 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.71868839 Ha -13298413.64134762 eV + | XC energy correction : -34227.73192961 Ha -931383.97409954 eV + | XC potential correction : 44477.58971955 Ha 1210296.79549201 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 955.27532977 Ha 25994.36430163 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016337 Ha -0.00444555 eV + | --------------------------- + | Total energy : -839808.62889213 Ha -22852355.50720162 eV + | Total energy, T -> 0 : -839808.62905550 Ha -22852355.51164716 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62921887 Ha -22852355.51609271 eV + + Derived energy quantities: + | Kinetic energy : 852306.47666228 Ha 23192439.24829762 eV + | Electrostatic energy : -1657887.37362480 Ha -45113410.78139970 eV + | Energy correction for multipole + | error in Hartree potential : -0.08255083 Ha -2.24632240 eV + | Sum of eigenvalues per atom : -26229.61270483 eV + | Total energy (T->0) per atom : -45073.67951015 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951892 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.366 s + | Time get_set_full_local_matrix_scalapack: 1.810865 s + Time summed over all CPUs for getting density from density matrix: real work 18165.179 s, elapsed 19830.697 s + Integration grid: deviation in total charge ( - N_e) = 2.492015E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4476E-01 + | Change of sum of eigenvalues : 0.1839E+02 eV + | Change of total energy : 0.1341E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.352 s 119.315 s + | Charge density update : 43.480 s 43.483 s + | Density mixing & preconditioning : 7.869 s 7.822 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.844 s 24.845 s + | Solution of K.-S. eqns. : 34.325 s 34.330 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 040105.395 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0017182714 + | Charge integration error : 0.0017182714 + | Normalization factor for density and gradient : 0.9999998828 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.571018E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147872E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.570653E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00127398 eV/Angstrom + | Dipole correction potential jump : -0.13630642 eV + Time summed over all CPUs for potential: real work 4152.450 s, elapsed 4394.065 s + | RMS charge density error from multipole expansion : 0.425633E-01 + | Average real-space part of the electrostatic potential : -0.24833363 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11818.297 s, elapsed 12666.868 s + | Time get_set_full_local_matrix_scalapack: 1.944014 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.923 s + Finished solving standard eigenproblem + | Time : 21.691 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98549358 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00722510 eV (relative to internal zero) + | Occupation number: 1.99788296 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98264223 eV (relative to internal zero) + | Occupation number: 0.68677108 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02458287 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.81568728 Ha -13298416.28082184 eV + | XC energy correction : -34227.76177508 Ha -931384.78623622 eV + | XC potential correction : 44477.62810623 Ha 1210297.84004666 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 955.36441820 Ha 25996.78852130 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017191 Ha -0.00467794 eV + | --------------------------- + | Total energy : -839808.62826139 Ha -22852355.49003821 eV + | Total energy, T -> 0 : -839808.62843330 Ha -22852355.49471615 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62860521 Ha -22852355.49939409 eV + + Derived energy quantities: + | Kinetic energy : 852307.38698153 Ha 23192464.01934461 eV + | Electrostatic energy : -1657888.25346783 Ha -45113434.72314660 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261925 Ha -2.24818407 eV + | Sum of eigenvalues per atom : -26229.61791089 eV + | Total energy (T->0) per atom : -45073.67947676 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67948598 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.297 s + | Time get_set_full_local_matrix_scalapack: 1.924173 s + Time summed over all CPUs for getting density from density matrix: real work 18165.811 s, elapsed 19863.364 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3672E-01 + | Change of sum of eigenvalues : -0.2639E+01 eV + | Change of total energy : 0.1716E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.558 s 119.519 s + | Charge density update : 43.587 s 43.590 s + | Density mixing & preconditioning : 7.868 s 7.821 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 24.842 s 24.844 s + | Solution of K.-S. eqns. : 34.408 s 34.412 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 040304.966 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005762603 + | Charge integration error : 0.0005762603 + | Normalization factor for density and gradient : 0.9999999607 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.378387E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147917E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.378301E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139306 eV/Angstrom + | Dipole correction potential jump : -0.14904660 eV + Time summed over all CPUs for potential: real work 4152.336 s, elapsed 4396.454 s + | RMS charge density error from multipole expansion : 0.425586E-01 + | Average real-space part of the electrostatic potential : -0.24833968 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11814.865 s, elapsed 12676.300 s + | Time get_set_full_local_matrix_scalapack: 1.964760 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.564 s + Finished back-transformation of eigenvectors + | Time : 3.116 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98228326 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00548906 eV (relative to internal zero) + | Occupation number: 1.99896852 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97991140 eV (relative to internal zero) + | Occupation number: 0.73729949 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02557766 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.20336378 Ha -13298372.40726690 eV + | XC energy correction : -34227.76018458 Ha -931384.74295631 eV + | XC potential correction : 44477.62602191 Ha 1210297.78332930 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.75274233 Ha 25952.93258959 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017032 Ha -0.00463463 eV + | --------------------------- + | Total energy : -839808.62810756 Ha -22852355.48585242 eV + | Total energy, T -> 0 : -839808.62827788 Ha -22852355.49048705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62844820 Ha -22852355.49512169 eV + + Derived energy quantities: + | Kinetic energy : 852307.48751438 Ha 23192466.75498269 eV + | Electrostatic energy : -1657888.35543737 Ha -45113437.49787881 eV + | Energy correction for multipole + | error in Hartree potential : -0.08263072 Ha -2.24849624 eV + | Sum of eigenvalues per atom : -26229.53137528 eV + | Total energy (T->0) per atom : -45073.67946842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947756 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.883372 s + Time summed over all CPUs for getting density from density matrix: real work 18159.664 s, elapsed 19841.011 s + Integration grid: deviation in total charge ( - N_e) = 3.183231E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2156E-01 + | Change of sum of eigenvalues : 0.4387E+02 eV + | Change of total energy : 0.4186E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.376 s 119.339 s + | Charge density update : 43.499 s 43.502 s + | Density mixing & preconditioning : 7.876 s 7.828 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.861 s 24.862 s + | Solution of K.-S. eqns. : 34.290 s 34.298 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 040504.354 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0048630346 + | Charge integration error : 0.0048630346 + | Normalization factor for density and gradient : 0.9999996683 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.798660E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147971E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.798072E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00130358 eV/Angstrom + | Dipole correction potential jump : -0.13947382 eV + Time summed over all CPUs for potential: real work 4152.797 s, elapsed 4397.391 s + | RMS charge density error from multipole expansion : 0.425716E-01 + | Average real-space part of the electrostatic potential : -0.24839819 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11815.391 s, elapsed 12670.779 s + | Time get_set_full_local_matrix_scalapack: 1.978944 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.558 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98238518 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00687283 eV (relative to internal zero) + | Occupation number: 1.99946596 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97931803 eV (relative to internal zero) + | Occupation number: 0.66446213 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02755480 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761791 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97682072 Ha -13298366.24271674 eV + | XC energy correction : -34227.76101265 Ha -931384.76548934 eV + | XC potential correction : 44477.62621093 Ha 1210297.78847290 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.52682333 Ha 25946.78502076 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017230 Ha -0.00468866 eV + | --------------------------- + | Total energy : -839808.62812256 Ha -22852355.48626053 eV + | Total energy, T -> 0 : -839808.62829487 Ha -22852355.49094919 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62846717 Ha -22852355.49563785 eV + + Derived energy quantities: + | Kinetic energy : 852307.62807237 Ha 23192470.57976025 eV + | Electrostatic energy : -1657888.49518228 Ha -45113441.30053144 eV + | Energy correction for multipole + | error in Hartree potential : -0.08265479 Ha -2.24915116 eV + | Sum of eigenvalues per atom : -26229.51921640 eV + | Total energy (T->0) per atom : -45073.67946933 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947858 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.346 s + | Time get_set_full_local_matrix_scalapack: 1.790966 s + Time summed over all CPUs for getting density from density matrix: real work 18165.888 s, elapsed 19885.838 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1400E-01 + | Change of sum of eigenvalues : 0.6165E+01 eV + | Change of total energy : -0.4081E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.395 s 119.361 s + | Charge density update : 43.546 s 43.549 s + | Density mixing & preconditioning : 7.864 s 7.818 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.696 s 8.697 s + | Integration : 24.850 s 24.851 s + | Solution of K.-S. eqns. : 34.292 s 34.298 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 040703.760 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0040636689 + | Charge integration error : 0.0040636689 + | Normalization factor for density and gradient : 0.9999997228 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.218478E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148057E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.218481E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139539 eV/Angstrom + | Dipole correction potential jump : -0.14929645 eV + Time summed over all CPUs for potential: real work 4152.687 s, elapsed 4394.013 s + | RMS charge density error from multipole expansion : 0.425836E-01 + | Average real-space part of the electrostatic potential : -0.24845500 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11819.427 s, elapsed 12715.999 s + | Time get_set_full_local_matrix_scalapack: 1.960364 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.859 s + Finished solving standard eigenproblem + | Time : 21.468 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.98212140 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00712466 eV (relative to internal zero) + | Occupation number: 1.99959376 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97952317 eV (relative to internal zero) + | Occupation number: 0.71328690 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02760149 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02765514 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.00140423 Ha -13298366.91166791 eV + | XC energy correction : -34227.76497127 Ha -931384.87320893 eV + | XC potential correction : 44477.63052557 Ha 1210297.90588015 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.55109743 Ha 25947.44555265 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017168 Ha -0.00467167 eV + | --------------------------- + | Total energy : -839808.62807595 Ha -22852355.48499216 eV + | Total energy, T -> 0 : -839808.62824763 Ha -22852355.48966384 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62841931 Ha -22852355.49433551 eV + + Derived energy quantities: + | Kinetic energy : 852307.89460758 Ha 23192477.83255242 eV + | Electrostatic energy : -1657888.75771226 Ha -45113448.44433565 eV + | Energy correction for multipole + | error in Hartree potential : -0.08269153 Ha -2.25015095 eV + | Sum of eigenvalues per atom : -26229.52053583 eV + | Total energy (T->0) per atom : -45073.67946679 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947601 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.904054 s + Time summed over all CPUs for getting density from density matrix: real work 18122.151 s, elapsed 19714.413 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1138E-01 + | Change of sum of eigenvalues : -0.6690E+00 eV + | Change of total energy : 0.1268E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.071 s 119.045 s + | Charge density update : 43.270 s 43.271 s + | Density mixing & preconditioning : 7.878 s 7.836 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.950 s 24.958 s + | Solution of K.-S. eqns. : 34.132 s 34.138 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 040902.857 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006418560 + | Charge integration error : 0.0006418560 + | Normalization factor for density and gradient : 0.9999999562 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.211753E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148068E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.212069E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143707 eV/Angstrom + | Dipole correction potential jump : -0.15375534 eV + Time summed over all CPUs for potential: real work 4154.508 s, elapsed 4394.913 s + | RMS charge density error from multipole expansion : 0.425822E-01 + | Average real-space part of the electrostatic potential : -0.24845946 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.054 s, elapsed 12665.227 s + | Time get_set_full_local_matrix_scalapack: 1.960125 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.853 s + Finished solving standard eigenproblem + | Time : 21.425 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98236558 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00716872 eV (relative to internal zero) + | Occupation number: 1.99954799 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97998279 eV (relative to internal zero) + | Occupation number: 0.73613316 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02718593 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02721587 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.25921259 Ha -13298373.92699054 eV + | XC energy correction : -34227.76491390 Ha -931384.87164776 eV + | XC potential correction : 44477.63038926 Ha 1210297.90217112 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.80897915 Ha 25954.46287116 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017082 Ha -0.00464825 eV + | --------------------------- + | Total energy : -839808.62808153 Ha -22852355.48514412 eV + | Total energy, T -> 0 : -839808.62825235 Ha -22852355.48979237 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62842317 Ha -22852355.49444062 eV + + Derived energy quantities: + | Kinetic energy : 852307.94586954 Ha 23192479.22746134 eV + | Electrostatic energy : -1657888.80903718 Ha -45113449.84095770 eV + | Energy correction for multipole + | error in Hartree potential : -0.08269764 Ha -2.25031727 eV + | Sum of eigenvalues per atom : -26229.53437276 eV + | Total energy (T->0) per atom : -45073.67946705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947621 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.899215 s + Time summed over all CPUs for getting density from density matrix: real work 18117.659 s, elapsed 19735.040 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7155E-02 + | Change of sum of eigenvalues : -0.7015E+01 eV + | Change of total energy : -0.1520E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.995 s 118.960 s + | Charge density update : 43.289 s 43.291 s + | Density mixing & preconditioning : 7.877 s 7.833 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.707 s 8.707 s + | Integration : 24.839 s 24.841 s + | Solution of K.-S. eqns. : 34.131 s 34.139 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 041101.866 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0012580034 + | Charge integration error : 0.0012580034 + | Normalization factor for density and gradient : 0.9999999142 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.166314E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148073E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.166491E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143375 eV/Angstrom + | Dipole correction potential jump : -0.15340083 eV + Time summed over all CPUs for potential: real work 4154.426 s, elapsed 4396.124 s + | RMS charge density error from multipole expansion : 0.425794E-01 + | Average real-space part of the electrostatic potential : -0.24846345 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.019 s, elapsed 12673.997 s + | Time get_set_full_local_matrix_scalapack: 1.953912 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.590 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98207999 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00702679 eV (relative to internal zero) + | Occupation number: 1.99958131 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97966076 eV (relative to internal zero) + | Occupation number: 0.73225247 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02736603 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02737547 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.09180533 Ha -13298369.37160724 eV + | XC energy correction : -34227.76489690 Ha -931384.87118510 eV + | XC potential correction : 44477.63029566 Ha 1210297.89962393 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.64165430 Ha 25949.90973037 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017092 Ha -0.00465089 eV + | --------------------------- + | Total energy : -839808.62807573 Ha -22852355.48498616 eV + | Total energy, T -> 0 : -839808.62824665 Ha -22852355.48963705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62841756 Ha -22852355.49428793 eV + + Derived energy quantities: + | Kinetic energy : 852308.00371695 Ha 23192480.80156930 eV + | Electrostatic energy : -1657888.86689578 Ha -45113451.41537036 eV + | Energy correction for multipole + | error in Hartree potential : -0.08270490 Ha -2.25051488 eV + | Sum of eigenvalues per atom : -26229.52538779 eV + | Total energy (T->0) per atom : -45073.67946674 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947591 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.289 s + | Time get_set_full_local_matrix_scalapack: 1.877736 s + Time summed over all CPUs for getting density from density matrix: real work 18118.241 s, elapsed 19720.982 s + Integration grid: deviation in total charge ( - N_e) = 3.001333E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7655E-02 + | Change of sum of eigenvalues : 0.4555E+01 eV + | Change of total energy : 0.1580E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.099 s 119.069 s + | Charge density update : 43.282 s 43.283 s + | Density mixing & preconditioning : 7.872 s 7.826 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.694 s + | Integration : 24.856 s 24.858 s + | Solution of K.-S. eqns. : 34.251 s 34.256 s + | Total energy evaluation : 0.010 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 041300.991 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0009078503 + | Charge integration error : 0.0009078503 + | Normalization factor for density and gradient : 0.9999999381 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.320916E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148087E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.321593E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142616 eV/Angstrom + | Dipole correction potential jump : -0.15258890 eV + Time summed over all CPUs for potential: real work 4155.538 s, elapsed 4398.492 s + | RMS charge density error from multipole expansion : 0.425795E-01 + | Average real-space part of the electrostatic potential : -0.24847016 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.300 s, elapsed 12673.400 s + | Time get_set_full_local_matrix_scalapack: 1.966644 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.831 s + Finished solving standard eigenproblem + | Time : 21.472 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98205406 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00684796 eV (relative to internal zero) + | Occupation number: 1.99954577 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97962927 eV (relative to internal zero) + | Occupation number: 0.73166096 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02721869 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02723741 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.05794041 Ha -13298368.45009586 eV + | XC energy correction : -34227.76600309 Ha -931384.90128609 eV + | XC potential correction : 44477.63162538 Ha 1210297.93580769 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.60757139 Ha 25948.98228710 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017087 Ha -0.00464970 eV + | --------------------------- + | Total energy : -839808.62807018 Ha -22852355.48483527 eV + | Total energy, T -> 0 : -839808.62824106 Ha -22852355.48948497 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62841193 Ha -22852355.49413467 eV + + Derived energy quantities: + | Kinetic energy : 852308.07135503 Ha 23192482.64209522 eV + | Electrostatic energy : -1657888.93342213 Ha -45113453.22564440 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271258 Ha -2.25072384 eV + | Sum of eigenvalues per atom : -26229.52357021 eV + | Total energy (T->0) per atom : -45073.67946644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947561 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.810145 s + Time summed over all CPUs for getting density from density matrix: real work 18123.817 s, elapsed 19754.292 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7190E-02 + | Change of sum of eigenvalues : 0.9215E+00 eV + | Change of total energy : 0.1509E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.195 s 119.164 s + | Charge density update : 43.326 s 43.329 s + | Density mixing & preconditioning : 7.880 s 7.834 s + | Hartree multipole update : 0.097 s 0.098 s + | Hartree multipole summation : 8.723 s 8.723 s + | Integration : 24.859 s 24.860 s + | Solution of K.-S. eqns. : 34.249 s 34.260 s + | Total energy evaluation : 0.007 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 041500.209 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0033465632 + | Charge integration error : 0.0033465632 + | Normalization factor for density and gradient : 0.9999997717 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.177994E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148132E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.178120E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142324 eV/Angstrom + | Dipole correction potential jump : -0.15227637 eV + Time summed over all CPUs for potential: real work 4154.852 s, elapsed 4398.701 s + | RMS charge density error from multipole expansion : 0.425801E-01 + | Average real-space part of the electrostatic potential : -0.24849601 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.283 s, elapsed 12663.668 s + | Time get_set_full_local_matrix_scalapack: 1.978960 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.874 s + Finished solving standard eigenproblem + | Time : 21.411 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98190422 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00654101 eV (relative to internal zero) + | Occupation number: 1.99950633 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97953935 eV (relative to internal zero) + | Occupation number: 0.73804489 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02700167 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02704585 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.01532234 Ha -13298367.29039904 eV + | XC energy correction : -34227.76498799 Ha -931384.87366386 eV + | XC potential correction : 44477.62989468 Ha 1210297.88871270 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 953.56567393 Ha 25947.84219930 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017057 Ha -0.00464141 eV + | --------------------------- + | Total energy : -839808.62806518 Ha -22852355.48469900 eV + | Total energy, T -> 0 : -839808.62823574 Ha -22852355.48934041 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62840631 Ha -22852355.49398182 eV + + Derived energy quantities: + | Kinetic energy : 852308.22519212 Ha 23192486.82821528 eV + | Electrostatic energy : -1657889.08826930 Ha -45113457.43925042 eV + | Energy correction for multipole + | error in Hartree potential : -0.08273492 Ha -2.25133173 eV + | Sum of eigenvalues per atom : -26229.52128284 eV + | Total energy (T->0) per atom : -45073.67946615 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947531 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.275 s + | Time get_set_full_local_matrix_scalapack: 1.888051 s + Time summed over all CPUs for getting density from density matrix: real work 18123.562 s, elapsed 19769.680 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6637E-02 + | Change of sum of eigenvalues : 0.1160E+01 eV + | Change of total energy : 0.1363E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.182 s 119.147 s + | Charge density update : 43.348 s 43.351 s + | Density mixing & preconditioning : 7.877 s 7.831 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 24.839 s 24.841 s + | Solution of K.-S. eqns. : 34.240 s 34.252 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 041659.404 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0038232003 + | Charge integration error : 0.0038232003 + | Normalization factor for density and gradient : 0.9999997392 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.407524E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148177E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.407351E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00137342 eV/Angstrom + | Dipole correction potential jump : -0.14694567 eV + Time summed over all CPUs for potential: real work 4154.852 s, elapsed 4396.163 s + | RMS charge density error from multipole expansion : 0.425762E-01 + | Average real-space part of the electrostatic potential : -0.24851410 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.572 s, elapsed 12667.718 s + | Time get_set_full_local_matrix_scalapack: 1.949021 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.896 s + Finished solving standard eigenproblem + | Time : 21.450 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98055655 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00564667 eV (relative to internal zero) + | Occupation number: 1.99961224 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97790855 eV (relative to internal zero) + | Occupation number: 0.70804488 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02773812 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02775708 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.13542353 Ha -13298343.34713430 eV + | XC energy correction : -34227.76411394 Ha -931384.84987966 eV + | XC potential correction : 44477.62843025 Ha 1210297.84886369 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 952.68637366 Ha 25923.91522163 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017116 Ha -0.00465746 eV + | --------------------------- + | Total energy : -839808.62805701 Ha -22852355.48447675 eV + | Total energy, T -> 0 : -839808.62822817 Ha -22852355.48913421 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62839933 Ha -22852355.49379167 eV + + Derived energy quantities: + | Kinetic energy : 852308.41233798 Ha 23192491.92071323 eV + | Electrostatic energy : -1657889.27628105 Ha -45113462.55531032 eV + | Energy correction for multipole + | error in Hartree potential : -0.08275781 Ha -2.25195454 eV + | Sum of eigenvalues per atom : -26229.47405746 eV + | Total energy (T->0) per atom : -45073.67946575 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947493 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.304 s + | Time get_set_full_local_matrix_scalapack: 1.862134 s + Time summed over all CPUs for getting density from density matrix: real work 18121.047 s, elapsed 19750.398 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5888E-02 + | Change of sum of eigenvalues : 0.2394E+02 eV + | Change of total energy : 0.2223E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.977 s 118.944 s + | Charge density update : 43.314 s 43.317 s + | Density mixing & preconditioning : 7.873 s 7.828 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.694 s 8.694 s + | Integration : 24.844 s 24.846 s + | Solution of K.-S. eqns. : 34.112 s 34.119 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 041858.394 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020111616 + | Charge integration error : 0.0020111616 + | Normalization factor for density and gradient : 0.9999998628 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.247712E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148238E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.248002E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142196 eV/Angstrom + | Dipole correction potential jump : -0.15213948 eV + Time summed over all CPUs for potential: real work 4154.251 s, elapsed 4398.319 s + | RMS charge density error from multipole expansion : 0.425727E-01 + | Average real-space part of the electrostatic potential : -0.24852372 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.834 s, elapsed 12662.214 s + | Time get_set_full_local_matrix_scalapack: 1.971874 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.872 s + Finished solving standard eigenproblem + | Time : 21.565 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98028922 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00475952 eV (relative to internal zero) + | Occupation number: 1.99946107 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97798733 eV (relative to internal zero) + | Occupation number: 0.74477426 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02677219 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02678565 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.13740276 Ha -13298343.40099173 eV + | XC energy correction : -34227.76788376 Ha -931384.95246168 eV + | XC potential correction : 44477.63316127 Ha 1210297.97760137 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 952.68739021 Ha 25923.94288317 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016968 Ha -0.00461726 eV + | --------------------------- + | Total energy : -839808.62805849 Ha -22852355.48451697 eV + | Total energy, T -> 0 : -839808.62822817 Ha -22852355.48913423 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62839785 Ha -22852355.49375149 eV + + Derived energy quantities: + | Kinetic energy : 852308.65717938 Ha 23192498.58318682 eV + | Electrostatic energy : -1657889.51735411 Ha -45113469.11524212 eV + | Energy correction for multipole + | error in Hartree potential : -0.08277869 Ha -2.25252289 eV + | Sum of eigenvalues per atom : -26229.47416369 eV + | Total energy (T->0) per atom : -45073.67946575 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947486 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.974510 s + Time summed over all CPUs for getting density from density matrix: real work 18118.450 s, elapsed 19725.459 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4364E-02 + | Change of sum of eigenvalues : -0.5386E-01 eV + | Change of total energy : -0.4022E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.116 s 119.084 s + | Charge density update : 43.342 s 43.344 s + | Density mixing & preconditioning : 7.879 s 7.836 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.833 s 24.835 s + | Solution of K.-S. eqns. : 34.226 s 34.230 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 042057.527 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008901816 + | Charge integration error : 0.0008901816 + | Normalization factor for density and gradient : 0.9999999393 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.732262E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148260E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.729741E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142359 eV/Angstrom + | Dipole correction potential jump : -0.15231359 eV + Time summed over all CPUs for potential: real work 4155.027 s, elapsed 4396.834 s + | RMS charge density error from multipole expansion : 0.425690E-01 + | Average real-space part of the electrostatic potential : -0.24852131 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.951 s, elapsed 12670.683 s + | Time get_set_full_local_matrix_scalapack: 1.969891 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.842 s + Finished solving standard eigenproblem + | Time : 21.481 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97900135 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00421042 eV (relative to internal zero) + | Occupation number: 1.99963628 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97658112 eV (relative to internal zero) + | Occupation number: 0.73214581 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02762931 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02764073 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.35731315 Ha -13298322.17367340 eV + | XC energy correction : -34227.77030856 Ha -931385.01844392 eV + | XC potential correction : 44477.63631686 Ha 1210298.06346931 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.90657171 Ha 25902.69573086 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017016 Ha -0.00463029 eV + | --------------------------- + | Total energy : -839808.62805659 Ha -22852355.48446526 eV + | Total energy, T -> 0 : -839808.62822675 Ha -22852355.48909555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62839691 Ha -22852355.49372585 eV + + Derived energy quantities: + | Kinetic energy : 852308.76859074 Ha 23192501.61484427 eV + | Electrostatic energy : -1657889.62633877 Ha -45113472.08086561 eV + | Energy correction for multipole + | error in Hartree potential : -0.08278423 Ha -2.25267355 eV + | Sum of eigenvalues per atom : -26229.43229521 eV + | Total energy (T->0) per atom : -45073.67946567 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947480 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.881537 s + Time summed over all CPUs for getting density from density matrix: real work 18122.159 s, elapsed 19745.533 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4047E-02 + | Change of sum of eigenvalues : 0.2123E+02 eV + | Change of total energy : 0.5171E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.132 s 119.097 s + | Charge density update : 43.290 s 43.293 s + | Density mixing & preconditioning : 7.925 s 7.880 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.849 s 24.851 s + | Solution of K.-S. eqns. : 34.234 s 34.237 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 042256.672 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002813749 + | Charge integration error : 0.0002813749 + | Normalization factor for density and gradient : 0.9999999808 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.601841E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148290E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.602062E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00137562 eV/Angstrom + | Dipole correction potential jump : -0.14718119 eV + Time summed over all CPUs for potential: real work 4155.136 s, elapsed 4389.785 s + | RMS charge density error from multipole expansion : 0.425642E-01 + | Average real-space part of the electrostatic potential : -0.24851241 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.808 s, elapsed 12668.711 s + | Time get_set_full_local_matrix_scalapack: 1.986700 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.436 s + Finished back-transformation of eigenvectors + | Time : 3.063 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97915500 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00370465 eV (relative to internal zero) + | Occupation number: 1.99948310 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97658430 eV (relative to internal zero) + | Occupation number: 0.71619282 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02712035 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02712250 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.35315780 Ha -13298322.06060059 eV + | XC energy correction : -34227.77451810 Ha -931385.13299139 eV + | XC potential correction : 44477.64188531 Ha 1210298.21499460 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.90106072 Ha 25902.54576917 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017058 Ha -0.00464179 eV + | --------------------------- + | Total energy : -839808.62805332 Ha -22852355.48437632 eV + | Total energy, T -> 0 : -839808.62822390 Ha -22852355.48901811 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62839448 Ha -22852355.49365990 eV + + Derived energy quantities: + | Kinetic energy : 852308.91076289 Ha 23192505.48354511 eV + | Electrostatic energy : -1657889.76429810 Ha -45113475.83493004 eV + | Energy correction for multipole + | error in Hartree potential : -0.08278806 Ha -2.25277779 eV + | Sum of eigenvalues per atom : -26229.43207219 eV + | Total energy (T->0) per atom : -45073.67946552 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947467 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.835097 s + Time summed over all CPUs for getting density from density matrix: real work 18122.021 s, elapsed 19743.222 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3651E-02 + | Change of sum of eigenvalues : 0.1131E+00 eV + | Change of total energy : 0.8894E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.050 s 119.016 s + | Charge density update : 43.302 s 43.305 s + | Density mixing & preconditioning : 7.875 s 7.831 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.684 s 8.685 s + | Integration : 24.846 s 24.848 s + | Solution of K.-S. eqns. : 34.202 s 34.207 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 042455.742 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002807037 + | Charge integration error : 0.0002807037 + | Normalization factor for density and gradient : 0.9999999809 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.670661E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148323E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.671175E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139716 eV/Angstrom + | Dipole correction potential jump : -0.14948529 eV + Time summed over all CPUs for potential: real work 4154.619 s, elapsed 4394.714 s + | RMS charge density error from multipole expansion : 0.425616E-01 + | Average real-space part of the electrostatic potential : -0.24850937 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.873 s, elapsed 12665.022 s + | Time get_set_full_local_matrix_scalapack: 1.959377 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.466 s + Finished back-transformation of eigenvectors + | Time : 3.058 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97870518 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00353014 eV (relative to internal zero) + | Occupation number: 1.99955320 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97618388 eV (relative to internal zero) + | Occupation number: 0.72141723 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02734626 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02736040 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.14044070 Ha -13298316.27227398 eV + | XC energy correction : -34227.77686920 Ha -931385.19696798 eV + | XC potential correction : 44477.64496401 Ha 1210298.29877028 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.68762039 Ha 25896.73776244 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017058 Ha -0.00464166 eV + | --------------------------- + | Total energy : -839808.62804895 Ha -22852355.48425734 eV + | Total energy, T -> 0 : -839808.62821952 Ha -22852355.48889900 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62839010 Ha -22852355.49354067 eV + + Derived energy quantities: + | Kinetic energy : 852309.01857561 Ha 23192508.41727845 eV + | Electrostatic energy : -1657889.86975535 Ha -45113478.70456782 eV + | Energy correction for multipole + | error in Hartree potential : -0.08278981 Ha -2.25282536 eV + | Sum of eigenvalues per atom : -26229.42065537 eV + | Total energy (T->0) per atom : -45073.67946528 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947444 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.887899 s + Time summed over all CPUs for getting density from density matrix: real work 18125.205 s, elapsed 19776.730 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3074E-02 + | Change of sum of eigenvalues : 0.5788E+01 eV + | Change of total energy : 0.1190E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.049 s 119.010 s + | Charge density update : 43.367 s 43.369 s + | Density mixing & preconditioning : 7.875 s 7.825 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.718 s 8.719 s + | Integration : 24.838 s 24.840 s + | Solution of K.-S. eqns. : 34.105 s 34.111 s + | Total energy evaluation : 0.004 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 042654.803 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004087065 + | Charge integration error : 0.0004087065 + | Normalization factor for density and gradient : 0.9999999721 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.339326E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148371E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.339310E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139277 eV/Angstrom + | Dipole correction potential jump : -0.14901609 eV + Time summed over all CPUs for potential: real work 4154.614 s, elapsed 4402.222 s + | RMS charge density error from multipole expansion : 0.425611E-01 + | Average real-space part of the electrostatic potential : -0.24851127 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.828 s, elapsed 12665.649 s + | Time get_set_full_local_matrix_scalapack: 1.970345 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.477 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97887292 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00351859 eV (relative to internal zero) + | Occupation number: 1.99950864 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97635582 eV (relative to internal zero) + | Occupation number: 0.72186111 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02716277 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02717418 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.22154806 Ha -13298318.47931756 eV + | XC energy correction : -34227.77997893 Ha -931385.28158796 eV + | XC potential correction : 44477.64895594 Ha 1210298.40739605 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.76784631 Ha 25898.92082055 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017056 Ha -0.00464121 eV + | --------------------------- + | Total energy : -839808.62804820 Ha -22852355.48423705 eV + | Total energy, T -> 0 : -839808.62821876 Ha -22852355.48887826 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838932 Ha -22852355.49351947 eV + + Derived energy quantities: + | Kinetic energy : 852309.15996318 Ha 23192512.26463014 eV + | Electrostatic energy : -1657890.00803246 Ha -45113482.46727923 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279366 Ha -2.25292999 eV + | Sum of eigenvalues per atom : -26229.42500852 eV + | Total energy (T->0) per atom : -45073.67946524 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947440 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.912873 s + Time summed over all CPUs for getting density from density matrix: real work 18121.887 s, elapsed 19746.084 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1993E-02 + | Change of sum of eigenvalues : -0.2207E+01 eV + | Change of total energy : 0.2030E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.069 s 119.033 s + | Charge density update : 43.331 s 43.333 s + | Density mixing & preconditioning : 7.878 s 7.831 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.705 s 8.706 s + | Integration : 24.840 s 24.841 s + | Solution of K.-S. eqns. : 34.175 s 34.180 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240614, Time : 042853.883 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006684760 + | Charge integration error : 0.0006684760 + | Normalization factor for density and gradient : 0.9999999544 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.800702E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148431E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.800616E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139623 eV/Angstrom + | Dipole correction potential jump : -0.14938625 eV + Time summed over all CPUs for potential: real work 4154.432 s, elapsed 4396.553 s + | RMS charge density error from multipole expansion : 0.425617E-01 + | Average real-space part of the electrostatic potential : -0.24851704 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.319 s, elapsed 12661.295 s + | Time get_set_full_local_matrix_scalapack: 1.996037 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.548 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97875759 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00357605 eV (relative to internal zero) + | Occupation number: 1.99955166 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97623206 eV (relative to internal zero) + | Occupation number: 0.72096858 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02734399 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02734498 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.13632678 Ha -13298316.16032848 eV + | XC energy correction : -34227.78319897 Ha -931385.36920986 eV + | XC potential correction : 44477.65303040 Ha 1210298.51826781 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.68177204 Ha 25896.57862052 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017065 Ha -0.00464369 eV + | --------------------------- + | Total energy : -839808.62804677 Ha -22852355.48419812 eV + | Total energy, T -> 0 : -839808.62821742 Ha -22852355.48884181 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838807 Ha -22852355.49348550 eV + + Derived energy quantities: + | Kinetic energy : 852309.32349762 Ha 23192516.71462874 eV + | Electrostatic energy : -1657890.16834542 Ha -45113486.82961699 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279807 Ha -2.25305016 eV + | Sum of eigenvalues per atom : -26229.42043457 eV + | Total energy (T->0) per atom : -45073.67946517 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947433 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.903978 s + Time summed over all CPUs for getting density from density matrix: real work 18117.396 s, elapsed 19736.646 s + Integration grid: deviation in total charge ( - N_e) = 3.237801E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1905E-02 + | Change of sum of eigenvalues : 0.2319E+01 eV + | Change of total energy : 0.3893E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.068 s 119.036 s + | Charge density update : 43.306 s 43.308 s + | Density mixing & preconditioning : 7.843 s 7.799 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.832 s 24.833 s + | Solution of K.-S. eqns. : 34.248 s 34.255 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240614, Time : 043052.965 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000652755 + | Charge integration error : 0.0000652755 + | Normalization factor for density and gradient : 0.9999999955 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.750150E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148460E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.750657E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00138935 eV/Angstrom + | Dipole correction potential jump : -0.14864955 eV + Time summed over all CPUs for potential: real work 4154.844 s, elapsed 4397.322 s + | RMS charge density error from multipole expansion : 0.425611E-01 + | Average real-space part of the electrostatic potential : -0.24851589 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.222 s, elapsed 12670.173 s + | Time get_set_full_local_matrix_scalapack: 1.968017 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.880 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97863681 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00357700 eV (relative to internal zero) + | Occupation number: 1.99957982 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97605652 eV (relative to internal zero) + | Occupation number: 0.71518029 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02752048 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02752206 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.04173822 Ha -13298313.58644283 eV + | XC energy correction : -34227.78442959 Ha -931385.40269658 eV + | XC potential correction : 44477.65463257 Ha 1210298.56186505 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.58681309 Ha 25893.99465610 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017091 Ha -0.00465079 eV + | --------------------------- + | Total energy : -839808.62804560 Ha -22852355.48416637 eV + | Total energy, T -> 0 : -839808.62821652 Ha -22852355.48881716 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838743 Ha -22852355.49346795 eV + + Derived energy quantities: + | Kinetic energy : 852309.39121557 Ha 23192518.55732771 eV + | Electrostatic energy : -1657890.23483158 Ha -45113488.63879751 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279722 Ha -2.25302702 eV + | Sum of eigenvalues per atom : -26229.41535788 eV + | Total energy (T->0) per atom : -45073.67946512 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947430 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.907777 s + Time summed over all CPUs for getting density from density matrix: real work 18109.934 s, elapsed 19742.095 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1470E-02 + | Change of sum of eigenvalues : 0.2574E+01 eV + | Change of total energy : 0.3175E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.044 s 119.012 s + | Charge density update : 43.317 s 43.319 s + | Density mixing & preconditioning : 7.854 s 7.811 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.708 s 8.709 s + | Integration : 24.849 s 24.850 s + | Solution of K.-S. eqns. : 34.177 s 34.182 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240614, Time : 043252.026 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9996651867 + | Charge integration error : -0.0003348133 + | Normalization factor for density and gradient : 1.0000000228 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.888194E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148522E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.888282E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00138904 eV/Angstrom + | Dipole correction potential jump : -0.14861672 eV + Time summed over all CPUs for potential: real work 4154.907 s, elapsed 4397.940 s + | RMS charge density error from multipole expansion : 0.425591E-01 + | Average real-space part of the electrostatic potential : -0.24850974 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.083 s, elapsed 12663.895 s + | Time get_set_full_local_matrix_scalapack: 1.980499 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.848 s + Finished solving standard eigenproblem + | Time : 21.382 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97862658 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00346928 eV (relative to internal zero) + | Occupation number: 1.99955740 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97604226 eV (relative to internal zero) + | Occupation number: 0.71475499 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02742701 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.01804904 Ha -13298312.94182728 eV + | XC energy correction : -34227.78799337 Ha -931385.49967208 eV + | XC potential correction : 44477.65933383 Ha 1210298.68979296 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.56198786 Ha 25893.31912719 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017095 Ha -0.00465179 eV + | --------------------------- + | Total energy : -839808.62804417 Ha -22852355.48412732 eV + | Total energy, T -> 0 : -839808.62821512 Ha -22852355.48877910 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838607 Ha -22852355.49343089 eV + + Derived energy quantities: + | Kinetic energy : 852309.55033483 Ha 23192522.88718303 eV + | Electrostatic energy : -1657890.39038562 Ha -45113492.87163827 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279566 Ha -2.25298443 eV + | Sum of eigenvalues per atom : -26229.41408644 eV + | Total energy (T->0) per atom : -45073.67946505 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947422 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.266 s + | Time get_set_full_local_matrix_scalapack: 1.917596 s + Time summed over all CPUs for getting density from density matrix: real work 18106.669 s, elapsed 19745.043 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1287E-02 + | Change of sum of eigenvalues : 0.6446E+00 eV + | Change of total energy : 0.3905E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.074 s 119.038 s + | Charge density update : 43.319 s 43.321 s + | Density mixing & preconditioning : 7.878 s 7.832 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.704 s 8.705 s + | Integration : 24.837 s 24.838 s + | Solution of K.-S. eqns. : 34.195 s 34.201 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240614, Time : 043451.113 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997593592 + | Charge integration error : -0.0002406408 + | Normalization factor for density and gradient : 1.0000000164 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.142109E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148541E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.142132E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00138890 eV/Angstrom + | Dipole correction potential jump : -0.14860144 eV + Time summed over all CPUs for potential: real work 4155.378 s, elapsed 4398.330 s + | RMS charge density error from multipole expansion : 0.425581E-01 + | Average real-space part of the electrostatic potential : -0.24850660 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.676 s, elapsed 12664.212 s + | Time get_set_full_local_matrix_scalapack: 1.942060 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.468 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97859864 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00338566 eV (relative to internal zero) + | Occupation number: 1.99954410 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97602115 eV (relative to internal zero) + | Occupation number: 0.71547580 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02736451 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.99603572 Ha -13298312.34281434 eV + | XC energy correction : -34227.78906039 Ha -931385.52870705 eV + | XC potential correction : 44477.66076342 Ha 1210298.72869393 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.53961237 Ha 25892.71025922 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017091 Ha -0.00465065 eV + | --------------------------- + | Total energy : -839808.62804376 Ha -22852355.48411635 eV + | Total energy, T -> 0 : -839808.62821467 Ha -22852355.48876701 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838558 Ha -22852355.49341765 eV + + Derived energy quantities: + | Kinetic energy : 852309.59813546 Ha 23192524.18790448 eV + | Electrostatic energy : -1657890.43711884 Ha -45113494.14331379 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279482 Ha -2.25296164 eV + | Sum of eigenvalues per atom : -26229.41290496 eV + | Total energy (T->0) per atom : -45073.67946502 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947420 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.463 s + | Time get_set_full_local_matrix_scalapack: 1.716160 s + Time summed over all CPUs for getting density from density matrix: real work 18105.306 s, elapsed 19759.011 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9709E-03 + | Change of sum of eigenvalues : 0.5990E+00 eV + | Change of total energy : 0.1096E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.017 s 118.983 s + | Charge density update : 43.339 s 43.342 s + | Density mixing & preconditioning : 7.879 s 7.833 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 24.837 s 24.838 s + | Solution of K.-S. eqns. : 34.126 s 34.130 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240614, Time : 043650.148 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997202514 + | Charge integration error : -0.0002797486 + | Normalization factor for density and gradient : 1.0000000191 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.109208E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148582E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.109229E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139632 eV/Angstrom + | Dipole correction potential jump : -0.14939528 eV + Time summed over all CPUs for potential: real work 4154.743 s, elapsed 4394.484 s + | RMS charge density error from multipole expansion : 0.425568E-01 + | Average real-space part of the electrostatic potential : -0.24850384 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.640 s, elapsed 12671.219 s + | Time get_set_full_local_matrix_scalapack: 1.973105 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.572 s + Finished back-transformation of eigenvectors + | Time : 3.065 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97843129 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326644 eV (relative to internal zero) + | Occupation number: 1.99955562 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97588050 eV (relative to internal zero) + | Occupation number: 0.71829605 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02738595 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02738690 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.90058423 Ha -13298309.74544714 eV + | XC energy correction : -34227.79064926 Ha -931385.57194251 eV + | XC potential correction : 44477.66286419 Ha 1210298.78585878 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.44364970 Ha 25890.09898204 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017078 Ha -0.00464726 eV + | --------------------------- + | Total energy : -839808.62804305 Ha -22852355.48409693 eV + | Total energy, T -> 0 : -839808.62821383 Ha -22852355.48874420 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838462 Ha -22852355.49339146 eV + + Derived energy quantities: + | Kinetic energy : 852309.69562637 Ha 23192526.84076722 eV + | Electrostatic energy : -1657890.53302016 Ha -45113496.75292164 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279440 Ha -2.25295034 eV + | Sum of eigenvalues per atom : -26229.40778195 eV + | Total energy (T->0) per atom : -45073.67946498 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947414 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.933285 s + Time summed over all CPUs for getting density from density matrix: real work 18100.279 s, elapsed 19780.337 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9075E-03 + | Change of sum of eigenvalues : 0.2597E+01 eV + | Change of total energy : 0.1942E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.240 s 119.202 s + | Charge density update : 43.416 s 43.418 s + | Density mixing & preconditioning : 7.881 s 7.833 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.691 s 8.691 s + | Integration : 24.851 s 24.852 s + | Solution of K.-S. eqns. : 34.244 s 34.248 s + | Total energy evaluation : 0.005 s 0.022 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240614, Time : 043849.399 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999605143 + | Charge integration error : -0.0000394857 + | Normalization factor for density and gradient : 1.0000000027 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.576240E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148596E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.576141E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00140008 eV/Angstrom + | Dipole correction potential jump : -0.14979845 eV + Time summed over all CPUs for potential: real work 4155.690 s, elapsed 4400.650 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850446 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.049 s, elapsed 12680.131 s + | Time get_set_full_local_matrix_scalapack: 1.967620 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.482 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97843536 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327108 eV (relative to internal zero) + | Occupation number: 1.99955575 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97590953 eV (relative to internal zero) + | Occupation number: 0.72093668 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02736155 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02736250 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.91802640 Ha -13298310.22007298 eV + | XC energy correction : -34227.79049123 Ha -931385.56764231 eV + | XC potential correction : 44477.66265033 Ha 1210298.78003951 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.46114765 Ha 25890.57512541 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017072 Ha -0.00464539 eV + | --------------------------- + | Total energy : -839808.62804311 Ha -22852355.48409847 eV + | Total energy, T -> 0 : -839808.62821382 Ha -22852355.48874386 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838454 Ha -22852355.49338925 eV + + Derived energy quantities: + | Kinetic energy : 852309.72017745 Ha 23192527.50883597 eV + | Electrostatic energy : -1657890.55772933 Ha -45113497.42529213 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279430 Ha -2.25294752 eV + | Sum of eigenvalues per atom : -26229.40871809 eV + | Total energy (T->0) per atom : -45073.67946498 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947414 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.899114 s + Time summed over all CPUs for getting density from density matrix: real work 18101.335 s, elapsed 19781.925 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6072E-03 + | Change of sum of eigenvalues : -0.4746E+00 eV + | Change of total energy : -0.1533E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.155 s 119.119 s + | Charge density update : 43.394 s 43.396 s + | Density mixing & preconditioning : 7.880 s 7.835 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.703 s 8.703 s + | Integration : 24.868 s 24.870 s + | Solution of K.-S. eqns. : 34.169 s 34.174 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240614, Time : 044048.568 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001237791 + | Charge integration error : 0.0001237791 + | Normalization factor for density and gradient : 0.9999999916 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.364748E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148609E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.358586E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139266 eV/Angstrom + | Dipole correction potential jump : -0.14900380 eV + Time summed over all CPUs for potential: real work 4154.951 s, elapsed 4398.707 s + | RMS charge density error from multipole expansion : 0.425570E-01 + | Average real-space part of the electrostatic potential : -0.24850632 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.320 s, elapsed 12668.403 s + | Time get_set_full_local_matrix_scalapack: 1.963561 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.607 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97843726 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00331197 eV (relative to internal zero) + | Occupation number: 1.99956488 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587079 eV (relative to internal zero) + | Occupation number: 0.71663887 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02744118 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02744369 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.90294111 Ha -13298309.80958129 eV + | XC energy correction : -34227.79023871 Ha -931385.56077075 eV + | XC potential correction : 44477.66229208 Ha 1210298.77029090 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.44616854 Ha 25890.16752308 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017086 Ha -0.00464936 eV + | --------------------------- + | Total energy : -839808.62804266 Ha -22852355.48408618 eV + | Total energy, T -> 0 : -839808.62821352 Ha -22852355.48873554 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838438 Ha -22852355.49338490 eV + + Derived energy quantities: + | Kinetic energy : 852309.74204316 Ha 23192528.10383230 eV + | Electrostatic energy : -1657890.57984711 Ha -45113498.02714773 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279453 Ha -2.25295390 eV + | Sum of eigenvalues per atom : -26229.40790844 eV + | Total energy (T->0) per atom : -45073.67946496 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947413 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.885341 s + Time summed over all CPUs for getting density from density matrix: real work 18099.695 s, elapsed 19788.782 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6282E-03 + | Change of sum of eigenvalues : 0.4105E+00 eV + | Change of total energy : 0.1229E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.284 s 119.249 s + | Charge density update : 43.414 s 43.415 s + | Density mixing & preconditioning : 7.875 s 7.829 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.723 s 8.724 s + | Integration : 24.845 s 24.846 s + | Solution of K.-S. eqns. : 34.285 s 34.292 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240614, Time : 044247.868 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000251391 + | Charge integration error : 0.0000251391 + | Normalization factor for density and gradient : 0.9999999983 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.620366E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148616E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.620558E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139633 eV/Angstrom + | Dipole correction potential jump : -0.14939636 eV + Time summed over all CPUs for potential: real work 4155.259 s, elapsed 4399.024 s + | RMS charge density error from multipole expansion : 0.425572E-01 + | Average real-space part of the electrostatic potential : -0.24850756 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.364 s, elapsed 12662.027 s + | Time get_set_full_local_matrix_scalapack: 1.960082 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.478 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97845588 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00331194 eV (relative to internal zero) + | Occupation number: 1.99956054 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97591091 eV (relative to internal zero) + | Occupation number: 0.71891269 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02740103 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740294 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.92228173 Ha -13298310.33586636 eV + | XC energy correction : -34227.79029550 Ha -931385.56231624 eV + | XC potential correction : 44477.66234932 Ha 1210298.77184856 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.46550859 Ha 25890.69379264 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017078 Ha -0.00464703 eV + | --------------------------- + | Total energy : -839808.62804278 Ha -22852355.48408951 eV + | Total energy, T -> 0 : -839808.62821355 Ha -22852355.48873654 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838433 Ha -22852355.49338357 eV + + Derived energy quantities: + | Kinetic energy : 852309.75584596 Ha 23192528.47942567 eV + | Electrostatic energy : -1657890.59359324 Ha -45113498.40119894 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279513 Ha -2.25297015 eV + | Sum of eigenvalues per atom : -26229.40894648 eV + | Total energy (T->0) per atom : -45073.67946496 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947413 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.898807 s + Time summed over all CPUs for getting density from density matrix: real work 18104.745 s, elapsed 19758.093 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4399E-03 + | Change of sum of eigenvalues : -0.5263E+00 eV + | Change of total energy : -0.3336E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.076 s 119.039 s + | Charge density update : 43.341 s 43.344 s + | Density mixing & preconditioning : 7.883 s 7.836 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.720 s 8.720 s + | Integration : 24.833 s 24.834 s + | Solution of K.-S. eqns. : 34.161 s 34.164 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240614, Time : 044446.956 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000100558 + | Charge integration error : 0.0000100558 + | Normalization factor for density and gradient : 0.9999999993 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.106615E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148619E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.106727E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139516 eV/Angstrom + | Dipole correction potential jump : -0.14927161 eV + Time summed over all CPUs for potential: real work 4154.399 s, elapsed 4394.986 s + | RMS charge density error from multipole expansion : 0.425574E-01 + | Average real-space part of the electrostatic potential : -0.24850804 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.535 s, elapsed 12668.507 s + | Time get_set_full_local_matrix_scalapack: 1.964567 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.417 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97845985 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00330175 eV (relative to internal zero) + | Occupation number: 1.99955721 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97591012 eV (relative to internal zero) + | Occupation number: 0.71840945 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739162 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02739396 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.91970407 Ha -13298310.26572452 eV + | XC energy correction : -34227.79038541 Ha -931385.56476286 eV + | XC potential correction : 44477.66246047 Ha 1210298.77487316 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.46290973 Ha 25890.62307408 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017078 Ha -0.00464704 eV + | --------------------------- + | Total energy : -839808.62804273 Ha -22852355.48408825 eV + | Total energy, T -> 0 : -839808.62821351 Ha -22852355.48873529 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838428 Ha -22852355.49338233 eV + + Derived energy quantities: + | Kinetic energy : 852309.76339251 Ha 23192528.68477749 eV + | Electrostatic energy : -1657890.60104982 Ha -45113498.60410289 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279541 Ha -2.25297767 eV + | Sum of eigenvalues per atom : -26229.40880814 eV + | Total energy (T->0) per atom : -45073.67946496 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947413 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.863131 s + Time summed over all CPUs for getting density from density matrix: real work 18102.198 s, elapsed 19766.568 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3756E-03 + | Change of sum of eigenvalues : 0.7014E-01 eV + | Change of total energy : 0.1258E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.011 s 118.975 s + | Charge density update : 43.334 s 43.337 s + | Density mixing & preconditioning : 7.885 s 7.839 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.692 s 8.692 s + | Integration : 24.845 s 24.847 s + | Solution of K.-S. eqns. : 34.115 s 34.119 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240614, Time : 044645.981 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999732302 + | Charge integration error : -0.0000267698 + | Normalization factor for density and gradient : 1.0000000018 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.295441E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148633E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.295399E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139657 eV/Angstrom + | Dipole correction potential jump : -0.14942255 eV + Time summed over all CPUs for potential: real work 4154.905 s, elapsed 4396.983 s + | RMS charge density error from multipole expansion : 0.425573E-01 + | Average real-space part of the electrostatic potential : -0.24850812 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.639 s, elapsed 12672.522 s + | Time get_set_full_local_matrix_scalapack: 1.946073 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.874 s + Finished solving standard eigenproblem + | Time : 21.491 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97840424 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327623 eV (relative to internal zero) + | Occupation number: 1.99956425 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97585622 eV (relative to internal zero) + | Occupation number: 0.71858952 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02742001 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02742475 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88544679 Ha -13298309.33353656 eV + | XC energy correction : -34227.79082196 Ha -931385.57664181 eV + | XC potential correction : 44477.66302897 Ha 1210298.79034285 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42852071 Ha 25889.68730118 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017078 Ha -0.00464707 eV + | --------------------------- + | Total energy : -839808.62804252 Ha -22852355.48408245 eV + | Total energy, T -> 0 : -839808.62821330 Ha -22852355.48872953 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838407 Ha -22852355.49337660 eV + + Derived energy quantities: + | Kinetic energy : 852309.79400693 Ha 23192529.51783841 eV + | Electrostatic energy : -1657890.63122749 Ha -45113499.42527905 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279547 Ha -2.25297945 eV + | Sum of eigenvalues per atom : -26229.40696950 eV + | Total energy (T->0) per atom : -45073.67946495 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947412 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.910130 s + Time summed over all CPUs for getting density from density matrix: real work 18102.144 s, elapsed 19779.218 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3140E-03 + | Change of sum of eigenvalues : 0.9322E+00 eV + | Change of total energy : 0.5803E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.099 s 119.064 s + | Charge density update : 43.386 s 43.388 s + | Density mixing & preconditioning : 7.885 s 7.840 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.853 s 24.855 s + | Solution of K.-S. eqns. : 34.136 s 34.141 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240614, Time : 044845.097 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999570477 + | Charge integration error : -0.0000429523 + | Normalization factor for density and gradient : 1.0000000029 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.798808E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148636E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.798794E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139503 eV/Angstrom + | Dipole correction potential jump : -0.14925811 eV + Time summed over all CPUs for potential: real work 4153.974 s, elapsed 4396.578 s + | RMS charge density error from multipole expansion : 0.425571E-01 + | Average real-space part of the electrostatic potential : -0.24850749 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.697 s, elapsed 12668.238 s + | Time get_set_full_local_matrix_scalapack: 1.974033 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.402 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97843812 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326353 eV (relative to internal zero) + | Occupation number: 1.99955331 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97588732 eV (relative to internal zero) + | Occupation number: 0.71829558 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02737621 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02738115 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.90091194 Ha -13298309.75436479 eV + | XC energy correction : -34227.79109527 Ha -931385.58407915 eV + | XC potential correction : 44477.66339386 Ha 1210298.80027183 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.44389436 Ha 25890.10563963 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017077 Ha -0.00464692 eV + | --------------------------- + | Total energy : -839808.62804245 Ha -22852355.48408059 eV + | Total energy, T -> 0 : -839808.62821322 Ha -22852355.48872752 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838399 Ha -22852355.49337444 eV + + Derived energy quantities: + | Kinetic energy : 852309.80259742 Ha 23192529.75159752 eV + | Electrostatic energy : -1657890.63954460 Ha -45113499.65159897 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279532 Ha -2.25297521 eV + | Sum of eigenvalues per atom : -26229.40779954 eV + | Total energy (T->0) per atom : -45073.67946495 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947411 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.882604 s + Time summed over all CPUs for getting density from density matrix: real work 18107.546 s, elapsed 19742.158 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2485E-03 + | Change of sum of eigenvalues : -0.4208E+00 eV + | Change of total energy : 0.1856E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 118.928 s 118.886 s + | Charge density update : 43.300 s 43.300 s + | Density mixing & preconditioning : 7.859 s 7.811 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.847 s 24.845 s + | Solution of K.-S. eqns. : 34.088 s 34.094 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240614, Time : 045044.035 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999934954 + | Charge integration error : -0.0000065046 + | Normalization factor for density and gradient : 1.0000000004 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.100836E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148648E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.100859E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139724 eV/Angstrom + | Dipole correction potential jump : -0.14949467 eV + Time summed over all CPUs for potential: real work 4154.449 s, elapsed 4398.256 s + | RMS charge density error from multipole expansion : 0.425570E-01 + | Average real-space part of the electrostatic potential : -0.24850776 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.165 s, elapsed 12670.123 s + | Time get_set_full_local_matrix_scalapack: 1.995116 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.411 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97838505 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00325257 eV (relative to internal zero) + | Occupation number: 1.99956321 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97584037 eV (relative to internal zero) + | Occupation number: 0.71894250 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02741220 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02741724 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.87239374 Ha -13298308.97834498 eV + | XC energy correction : -34227.79137380 Ha -931385.59165822 eV + | XC potential correction : 44477.66375356 Ha 1210298.81005974 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.41529513 Ha 25889.32741497 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464641 eV + | --------------------------- + | Total energy : -839808.62804230 Ha -22852355.48407659 eV + | Total energy, T -> 0 : -839808.62821306 Ha -22852355.48872300 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838381 Ha -22852355.49336940 eV + + Derived energy quantities: + | Kinetic energy : 852309.82871431 Ha 23192530.46227413 eV + | Electrostatic energy : -1657890.66538281 Ha -45113500.35469250 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279538 Ha -2.25297681 eV + | Sum of eigenvalues per atom : -26229.40626892 eV + | Total energy (T->0) per atom : -45073.67946494 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947410 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.289 s + | Time get_set_full_local_matrix_scalapack: 1.876360 s + Time summed over all CPUs for getting density from density matrix: real work 18104.065 s, elapsed 19820.161 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2412E-03 + | Change of sum of eigenvalues : 0.7760E+00 eV + | Change of total energy : 0.4004E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.175 s 119.134 s + | Charge density update : 43.452 s 43.453 s + | Density mixing & preconditioning : 7.886 s 7.837 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.849 s 24.850 s + | Solution of K.-S. eqns. : 34.151 s 34.154 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240614, Time : 045243.220 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999802573 + | Charge integration error : -0.0000197427 + | Normalization factor for density and gradient : 1.0000000013 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.763727E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148652E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.764265E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139681 eV/Angstrom + | Dipole correction potential jump : -0.14944871 eV + Time summed over all CPUs for potential: real work 4154.258 s, elapsed 4394.296 s + | RMS charge density error from multipole expansion : 0.425569E-01 + | Average real-space part of the electrostatic potential : -0.24850761 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.397 s, elapsed 12674.759 s + | Time get_set_full_local_matrix_scalapack: 1.947386 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.922 s + Finished solving standard eigenproblem + | Time : 21.491 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97839676 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00324317 eV (relative to internal zero) + | Occupation number: 1.99955828 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97585239 eV (relative to internal zero) + | Occupation number: 0.71897492 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739078 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02739530 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.87756311 Ha -13298309.11901081 eV + | XC energy correction : -34227.79156322 Ha -931385.59681251 eV + | XC potential correction : 44477.66400334 Ha 1210298.81685662 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42040420 Ha 25889.46643991 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017074 Ha -0.00464610 eV + | --------------------------- + | Total energy : -839808.62804224 Ha -22852355.48407490 eV + | Total energy, T -> 0 : -839808.62821298 Ha -22852355.48872100 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838372 Ha -22852355.49336711 eV + + Derived energy quantities: + | Kinetic energy : 852309.83823405 Ha 23192530.72131967 eV + | Electrostatic energy : -1657890.67471308 Ha -45113500.60858206 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279535 Ha -2.25297615 eV + | Sum of eigenvalues per atom : -26229.40654637 eV + | Total energy (T->0) per atom : -45073.67946493 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947410 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.873726 s + Time summed over all CPUs for getting density from density matrix: real work 18107.650 s, elapsed 19812.367 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1688E-03 + | Change of sum of eigenvalues : -0.1407E+00 eV + | Change of total energy : 0.1692E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.207 s 119.170 s + | Charge density update : 43.459 s 43.461 s + | Density mixing & preconditioning : 7.885 s 7.838 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.690 s 8.690 s + | Integration : 24.858 s 24.859 s + | Solution of K.-S. eqns. : 34.173 s 34.182 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240614, Time : 045442.438 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000099018 + | Charge integration error : 0.0000099018 + | Normalization factor for density and gradient : 0.9999999993 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.765116E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148659E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.765261E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139667 eV/Angstrom + | Dipole correction potential jump : -0.14943331 eV + Time summed over all CPUs for potential: real work 4153.658 s, elapsed 4398.552 s + | RMS charge density error from multipole expansion : 0.425568E-01 + | Average real-space part of the electrostatic potential : -0.24850793 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.216 s, elapsed 12671.342 s + | Time get_set_full_local_matrix_scalapack: 1.969078 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.858 s + Finished solving standard eigenproblem + | Time : 21.639 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97838401 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00324570 eV (relative to internal zero) + | Occupation number: 1.99956186 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97583780 eV (relative to internal zero) + | Occupation number: 0.71878065 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02740790 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02741200 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.86940514 Ha -13298308.89702109 eV + | XC energy correction : -34227.79170181 Ha -931385.60058399 eV + | XC potential correction : 44477.66418088 Ha 1210298.82168792 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.41220740 Ha 25889.24339363 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464645 eV + | --------------------------- + | Total energy : -839808.62804212 Ha -22852355.48407164 eV + | Total energy, T -> 0 : -839808.62821288 Ha -22852355.48871809 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838363 Ha -22852355.49336454 eV + + Derived energy quantities: + | Kinetic energy : 852309.85395614 Ha 23192531.14913936 eV + | Electrostatic energy : -1657890.69029645 Ha -45113501.03262701 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279532 Ha -2.25297516 eV + | Sum of eigenvalues per atom : -26229.40610852 eV + | Total energy (T->0) per atom : -45073.67946493 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.292 s + | Time get_set_full_local_matrix_scalapack: 1.936669 s + Time summed over all CPUs for getting density from density matrix: real work 18109.256 s, elapsed 19821.296 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1200E-03 + | Change of sum of eigenvalues : 0.2220E+00 eV + | Change of total energy : 0.3260E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.364 s 119.331 s + | Charge density update : 43.513 s 43.516 s + | Density mixing & preconditioning : 7.877 s 7.833 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.850 s 24.852 s + | Solution of K.-S. eqns. : 34.286 s 34.290 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240614, Time : 045641.817 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999892202 + | Charge integration error : -0.0000107798 + | Normalization factor for density and gradient : 1.0000000007 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.184719E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148662E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.185081E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139621 eV/Angstrom + | Dipole correction potential jump : -0.14938430 eV + Time summed over all CPUs for potential: real work 4154.501 s, elapsed 4397.242 s + | RMS charge density error from multipole expansion : 0.425568E-01 + | Average real-space part of the electrostatic potential : -0.24850775 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.459 s, elapsed 12671.322 s + | Time get_set_full_local_matrix_scalapack: 1.973278 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.523 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97840054 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00324951 eV (relative to internal zero) + | Occupation number: 1.99955888 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97585385 eV (relative to internal zero) + | Occupation number: 0.71873010 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739566 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02739939 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.87788904 Ha -13298309.12787963 eV + | XC energy correction : -34227.79182997 Ha -931385.60407122 eV + | XC potential correction : 44477.66435094 Ha 1210298.82631534 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42064945 Ha 25889.47311350 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464640 eV + | --------------------------- + | Total energy : -839808.62804206 Ha -22852355.48407011 eV + | Total energy, T -> 0 : -839808.62821282 Ha -22852355.48871651 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838357 Ha -22852355.49336291 eV + + Derived energy quantities: + | Kinetic energy : 852309.86053142 Ha 23192531.32806176 eV + | Electrostatic energy : -1657890.69674351 Ha -45113501.20806066 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279517 Ha -2.25297114 eV + | Sum of eigenvalues per atom : -26229.40656387 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.262 s + | Time get_set_full_local_matrix_scalapack: 1.901788 s + Time summed over all CPUs for getting density from density matrix: real work 18115.084 s, elapsed 19798.244 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7887E-04 + | Change of sum of eigenvalues : -0.2309E+00 eV + | Change of total energy : 0.1530E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.226 s 119.191 s + | Charge density update : 43.404 s 43.406 s + | Density mixing & preconditioning : 7.880 s 7.835 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.696 s 8.697 s + | Integration : 24.851 s 24.852 s + | Solution of K.-S. eqns. : 34.254 s 34.261 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240614, Time : 045841.058 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000007942 + | Charge integration error : 0.0000007942 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.668357E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148663E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.667821E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139590 eV/Angstrom + | Dipole correction potential jump : -0.14935033 eV + Time summed over all CPUs for potential: real work 4153.854 s, elapsed 4395.010 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850778 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.946 s, elapsed 12670.548 s + | Time get_set_full_local_matrix_scalapack: 1.969889 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.502 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841134 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00325488 eV (relative to internal zero) + | Occupation number: 1.99955760 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97586437 eV (relative to internal zero) + | Occupation number: 0.71870050 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739051 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02739416 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88314595 Ha -13298309.27092764 eV + | XC energy correction : -34227.79187678 Ha -931385.60534502 eV + | XC potential correction : 44477.66441245 Ha 1210298.82798917 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42589168 Ha 25889.61576184 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464633 eV + | --------------------------- + | Total energy : -839808.62804205 Ha -22852355.48406976 eV + | Total energy, T -> 0 : -839808.62821280 Ha -22852355.48871609 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838355 Ha -22852355.49336242 eV + + Derived energy quantities: + | Kinetic energy : 852309.86313086 Ha 23192531.39879614 eV + | Electrostatic energy : -1657890.69929613 Ha -45113501.27752088 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279512 Ha -2.25296977 eV + | Sum of eigenvalues per atom : -26229.40684601 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.300 s + | Time get_set_full_local_matrix_scalapack: 1.891498 s + Time summed over all CPUs for getting density from density matrix: real work 18121.321 s, elapsed 19828.904 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5471E-04 + | Change of sum of eigenvalues : -0.1430E+00 eV + | Change of total energy : 0.3485E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.241 s 119.207 s + | Charge density update : 43.486 s 43.489 s + | Density mixing & preconditioning : 7.884 s 7.838 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.715 s 8.716 s + | Integration : 24.849 s 24.851 s + | Solution of K.-S. eqns. : 34.165 s 34.171 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240614, Time : 050040.313 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000077583 + | Charge integration error : 0.0000077583 + | Normalization factor for density and gradient : 0.9999999995 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.860638E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.862348E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139613 eV/Angstrom + | Dipole correction potential jump : -0.14937527 eV + Time summed over all CPUs for potential: real work 4153.972 s, elapsed 4397.539 s + | RMS charge density error from multipole expansion : 0.425568E-01 + | Average real-space part of the electrostatic potential : -0.24850792 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.941 s, elapsed 12671.964 s + | Time get_set_full_local_matrix_scalapack: 1.954662 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.524 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841038 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326153 eV (relative to internal zero) + | Occupation number: 1.99955939 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97586414 eV (relative to internal zero) + | Occupation number: 0.71877756 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739739 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740108 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88275542 Ha -13298309.26030054 eV + | XC energy correction : -34227.79187981 Ha -931385.60542761 eV + | XC potential correction : 44477.66441555 Ha 1210298.82807343 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42550109 Ha 25889.60513317 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464628 eV + | --------------------------- + | Total energy : -839808.62804205 Ha -22852355.48406967 eV + | Total energy, T -> 0 : -839808.62821280 Ha -22852355.48871595 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838354 Ha -22852355.49336223 eV + + Derived energy quantities: + | Kinetic energy : 852309.86464793 Ha 23192531.44007765 eV + | Electrostatic energy : -1657890.70081016 Ha -45113501.31871971 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279510 Ha -2.25296923 eV + | Sum of eigenvalues per atom : -26229.40682505 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.873639 s + Time summed over all CPUs for getting density from density matrix: real work 18123.270 s, elapsed 19840.243 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5261E-04 + | Change of sum of eigenvalues : 0.1063E-01 eV + | Change of total energy : 0.8870E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.268 s 119.234 s + | Charge density update : 43.483 s 43.485 s + | Density mixing & preconditioning : 7.879 s 7.834 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.719 s 8.720 s + | Integration : 24.852 s 24.853 s + | Solution of K.-S. eqns. : 34.193 s 34.198 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240614, Time : 050239.598 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999993759 + | Charge integration error : -0.0000006241 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.521328E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.521392E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139608 eV/Angstrom + | Dipole correction potential jump : -0.14936999 eV + Time summed over all CPUs for potential: real work 4154.180 s, elapsed 4395.873 s + | RMS charge density error from multipole expansion : 0.425568E-01 + | Average real-space part of the electrostatic potential : -0.24850793 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.602 s, elapsed 12671.492 s + | Time get_set_full_local_matrix_scalapack: 1.958746 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.885 s + Finished solving standard eigenproblem + | Time : 21.565 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841223 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326221 eV (relative to internal zero) + | Occupation number: 1.99955912 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97586599 eV (relative to internal zero) + | Occupation number: 0.71877751 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739622 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740008 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88368413 Ha -13298309.28557224 eV + | XC energy correction : -34227.79189123 Ha -931385.60573814 eV + | XC potential correction : 44477.66443089 Ha 1210298.82849100 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42642587 Ha 25889.63029789 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464630 eV + | --------------------------- + | Total energy : -839808.62804205 Ha -22852355.48406962 eV + | Total energy, T -> 0 : -839808.62821280 Ha -22852355.48871591 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838354 Ha -22852355.49336221 eV + + Derived energy quantities: + | Kinetic energy : 852309.86484698 Ha 23192531.44549414 eV + | Electrostatic energy : -1657890.70099780 Ha -45113501.32382561 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279509 Ha -2.25296913 eV + | Sum of eigenvalues per atom : -26229.40687490 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.857242 s + Time summed over all CPUs for getting density from density matrix: real work 18115.454 s, elapsed 19814.642 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2787E-04 + | Change of sum of eigenvalues : -0.2527E-01 eV + | Change of total energy : 0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.205 s 119.168 s + | Charge density update : 43.415 s 43.417 s + | Density mixing & preconditioning : 7.882 s 7.834 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.851 s 24.852 s + | Solution of K.-S. eqns. : 34.225 s 34.229 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240614, Time : 050438.818 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999987490 + | Charge integration error : -0.0000012510 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.680685E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.680469E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139579 eV/Angstrom + | Dipole correction potential jump : -0.14933863 eV + Time summed over all CPUs for potential: real work 4153.781 s, elapsed 4392.846 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850792 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.873 s, elapsed 12681.539 s + | Time get_set_full_local_matrix_scalapack: 1.971348 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.673 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841204 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326343 eV (relative to internal zero) + | Occupation number: 1.99955945 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97586402 eV (relative to internal zero) + | Occupation number: 0.71858934 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739941 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740336 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88259184 Ha -13298309.25584938 eV + | XC energy correction : -34227.79190612 Ha -931385.60614330 eV + | XC potential correction : 44477.66445111 Ha 1210298.82904123 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42532826 Ha 25889.60043042 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464648 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406914 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871562 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838354 Ha -22852355.49336210 eV + + Derived energy quantities: + | Kinetic energy : 852309.86535986 Ha 23192531.45945026 eV + | Electrostatic energy : -1657890.70149577 Ha -45113501.33737609 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279508 Ha -2.25296869 eV + | Sum of eigenvalues per atom : -26229.40681627 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.954743 s + Time summed over all CPUs for getting density from density matrix: real work 18120.575 s, elapsed 19831.113 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2334E-04 + | Change of sum of eigenvalues : 0.2972E-01 eV + | Change of total energy : 0.4752E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.484 s 119.450 s + | Charge density update : 43.538 s 43.542 s + | Density mixing & preconditioning : 7.886 s 7.839 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 24.870 s 24.872 s + | Solution of K.-S. eqns. : 34.338 s 34.345 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240614, Time : 050638.320 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999989452 + | Charge integration error : -0.0000010548 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.435884E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.436374E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139608 eV/Angstrom + | Dipole correction potential jump : -0.14937022 eV + Time summed over all CPUs for potential: real work 4154.335 s, elapsed 4399.577 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850790 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.788 s, elapsed 12676.641 s + | Time get_set_full_local_matrix_scalapack: 1.964949 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.863 s + Finished solving standard eigenproblem + | Time : 21.495 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841262 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326345 eV (relative to internal zero) + | Occupation number: 1.99955931 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97586622 eV (relative to internal zero) + | Occupation number: 0.71876012 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739723 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740120 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88377080 Ha -13298309.28793055 eV + | XC energy correction : -34227.79191162 Ha -931385.60629315 eV + | XC potential correction : 44477.66445858 Ha 1210298.82924453 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42650526 Ha 25889.63245799 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464635 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406928 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871563 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838354 Ha -22852355.49336199 eV + + Derived energy quantities: + | Kinetic energy : 852309.86559967 Ha 23192531.46597591 eV + | Electrostatic energy : -1657890.70173008 Ha -45113501.34375205 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279507 Ha -2.25296847 eV + | Sum of eigenvalues per atom : -26229.40687955 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.268 s + | Time get_set_full_local_matrix_scalapack: 1.873762 s + Time summed over all CPUs for getting density from density matrix: real work 18119.707 s, elapsed 19834.154 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3302E-04 + | Change of sum of eigenvalues : -0.3208E-01 eV + | Change of total energy : -0.1426E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.221 s 119.190 s + | Charge density update : 43.450 s 43.453 s + | Density mixing & preconditioning : 7.886 s 7.838 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.700 s 8.701 s + | Integration : 24.860 s 24.863 s + | Solution of K.-S. eqns. : 34.168 s 34.180 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240614, Time : 050837.563 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999960542 + | Charge integration error : -0.0000039458 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.565809E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.559943E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139594 eV/Angstrom + | Dipole correction potential jump : -0.14935492 eV + Time summed over all CPUs for potential: real work 4154.139 s, elapsed 4395.630 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850787 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.912 s, elapsed 12672.086 s + | Time get_set_full_local_matrix_scalapack: 1.961803 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.490 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841527 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326515 eV (relative to internal zero) + | Occupation number: 1.99955909 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97586820 eV (relative to internal zero) + | Occupation number: 0.71868920 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739696 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740075 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88474005 Ha -13298309.31430507 eV + | XC energy correction : -34227.79193397 Ha -931385.60690116 eV + | XC potential correction : 44477.66448914 Ha 1210298.83007587 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42746631 Ha 25889.65860960 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464640 eV + | --------------------------- + | Total energy : -839808.62804202 Ha -22852355.48406887 eV + | Total energy, T -> 0 : -839808.62821277 Ha -22852355.48871526 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838352 Ha -22852355.49336166 eV + + Derived energy quantities: + | Kinetic energy : 852309.86691265 Ha 23192531.50170405 eV + | Electrostatic energy : -1657890.70302071 Ha -45113501.37887177 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279504 Ha -2.25296754 eV + | Sum of eigenvalues per atom : -26229.40693157 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.879917 s + Time summed over all CPUs for getting density from density matrix: real work 18120.524 s, elapsed 19789.911 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1878E-04 + | Change of sum of eigenvalues : -0.2637E-01 eV + | Change of total energy : 0.4150E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.142 s 119.104 s + | Charge density update : 43.387 s 43.390 s + | Density mixing & preconditioning : 7.888 s 7.838 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 24.852 s 24.854 s + | Solution of K.-S. eqns. : 34.168 s 34.176 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240614, Time : 051036.717 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999996037 + | Charge integration error : -0.0000003963 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.446788E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.446654E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139605 eV/Angstrom + | Dipole correction potential jump : -0.14936709 eV + Time summed over all CPUs for potential: real work 4154.717 s, elapsed 4401.438 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850789 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.087 s, elapsed 12689.149 s + | Time get_set_full_local_matrix_scalapack: 1.965551 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.557 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841505 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326679 eV (relative to internal zero) + | Occupation number: 1.99955953 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97586837 eV (relative to internal zero) + | Occupation number: 0.71873047 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739842 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740218 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88491080 Ha -13298309.31895142 eV + | XC energy correction : -34227.79192751 Ha -931385.60672539 eV + | XC potential correction : 44477.66448108 Ha 1210298.82985665 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42763866 Ha 25889.66329961 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804201 Ha -22852355.48406866 eV + | Total energy, T -> 0 : -839808.62821276 Ha -22852355.48871504 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838351 Ha -22852355.49336142 eV + + Derived energy quantities: + | Kinetic energy : 852309.86710359 Ha 23192531.50689960 eV + | Electrostatic energy : -1657890.70321809 Ha -45113501.38424287 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279502 Ha -2.25296720 eV + | Sum of eigenvalues per atom : -26229.40694073 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.261 s + | Time get_set_full_local_matrix_scalapack: 1.903983 s + Time summed over all CPUs for getting density from density matrix: real work 18122.863 s, elapsed 20002.833 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1937E-04 + | Change of sum of eigenvalues : -0.4646E-02 eV + | Change of total energy : 0.2091E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.806 s 119.773 s + | Charge density update : 43.941 s 43.943 s + | Density mixing & preconditioning : 7.894 s 7.847 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.704 s 8.705 s + | Integration : 24.886 s 24.887 s + | Solution of K.-S. eqns. : 34.239 s 34.244 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240614, Time : 051236.542 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999984391 + | Charge integration error : -0.0000015609 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.134826E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.134659E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139606 eV/Angstrom + | Dipole correction potential jump : -0.14936795 eV + Time summed over all CPUs for potential: real work 4152.934 s, elapsed 4397.844 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850787 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.845 s, elapsed 12672.433 s + | Time get_set_full_local_matrix_scalapack: 1.953104 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.524 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841745 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326821 eV (relative to internal zero) + | Occupation number: 1.99955930 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587098 eV (relative to internal zero) + | Occupation number: 0.71875304 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739724 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740104 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88649720 Ha -13298309.36211970 eV + | XC energy correction : -34227.79191898 Ha -931385.60649343 eV + | XC potential correction : 44477.66447055 Ha 1210298.82957001 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.42922707 Ha 25889.70652244 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464637 eV + | --------------------------- + | Total energy : -839808.62804202 Ha -22852355.48406880 eV + | Total energy, T -> 0 : -839808.62821277 Ha -22852355.48871518 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838352 Ha -22852355.49336155 eV + + Derived energy quantities: + | Kinetic energy : 852309.86657647 Ha 23192531.49255604 eV + | Electrostatic energy : -1657890.70269950 Ha -45113501.37013142 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279501 Ha -2.25296678 eV + | Sum of eigenvalues per atom : -26229.40702588 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.874296 s + Time summed over all CPUs for getting density from density matrix: real work 18121.977 s, elapsed 19822.018 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1273E-04 + | Change of sum of eigenvalues : -0.4317E-01 eV + | Change of total energy : -0.1457E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.295 s 119.262 s + | Charge density update : 43.458 s 43.460 s + | Density mixing & preconditioning : 7.897 s 7.855 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 24.855 s 24.856 s + | Solution of K.-S. eqns. : 34.222 s 34.231 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240614, Time : 051435.849 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999348 + | Charge integration error : -0.0000000652 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.122225E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.122551E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139606 eV/Angstrom + | Dipole correction potential jump : -0.14936751 eV + Time summed over all CPUs for potential: real work 4152.489 s, elapsed 4399.135 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850789 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.343 s, elapsed 12666.623 s + | Time get_set_full_local_matrix_scalapack: 1.952022 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.641 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841878 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00326987 eV (relative to internal zero) + | Occupation number: 1.99955938 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587235 eV (relative to internal zero) + | Occupation number: 0.71875804 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739752 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740134 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88736960 Ha -13298309.38585883 eV + | XC energy correction : -34227.79189795 Ha -931385.60592101 eV + | XC potential correction : 44477.66444342 Ha 1210298.82883183 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43010556 Ha 25889.73042724 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804202 Ha -22852355.48406888 eV + | Total energy, T -> 0 : -839808.62821277 Ha -22852355.48871526 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838352 Ha -22852355.49336163 eV + + Derived energy quantities: + | Kinetic energy : 852309.86544328 Ha 23192531.46172043 eV + | Electrostatic energy : -1657890.70158736 Ha -45113501.33986830 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279501 Ha -2.25296673 eV + | Sum of eigenvalues per atom : -26229.40707270 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.930397 s + Time summed over all CPUs for getting density from density matrix: real work 18122.816 s, elapsed 19833.233 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1066E-04 + | Change of sum of eigenvalues : -0.2374E-01 eV + | Change of total energy : -0.7603E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.435 s 119.403 s + | Charge density update : 43.521 s 43.523 s + | Density mixing & preconditioning : 7.883 s 7.842 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.721 s 8.721 s + | Integration : 24.842 s 24.843 s + | Solution of K.-S. eqns. : 34.324 s 34.330 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240614, Time : 051635.297 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998514 + | Charge integration error : -0.0000001486 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.382356E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.382731E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139603 eV/Angstrom + | Dipole correction potential jump : -0.14936428 eV + Time summed over all CPUs for potential: real work 4152.343 s, elapsed 4395.376 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850790 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.773 s, elapsed 12666.234 s + | Time get_set_full_local_matrix_scalapack: 1.965043 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.520 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97841972 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327042 eV (relative to internal zero) + | Occupation number: 1.99955928 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587324 eV (relative to internal zero) + | Occupation number: 0.71875239 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739718 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740100 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88791342 Ha -13298309.40065706 eV + | XC energy correction : -34227.79189019 Ha -931385.60570993 eV + | XC potential correction : 44477.66443344 Ha 1210298.82856031 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43065160 Ha 25889.74528575 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406903 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871541 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336179 eV + + Derived energy quantities: + | Kinetic energy : 852309.86498414 Ha 23192531.44922643 eV + | Electrostatic energy : -1657890.70113597 Ha -45113501.32758553 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296666 eV + | Sum of eigenvalues per atom : -26229.40710189 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.848218 s + Time summed over all CPUs for getting density from density matrix: real work 18125.355 s, elapsed 19834.373 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9370E-05 + | Change of sum of eigenvalues : -0.1480E-01 eV + | Change of total energy : -0.1521E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.310 s 119.281 s + | Charge density update : 43.511 s 43.512 s + | Density mixing & preconditioning : 7.882 s 7.840 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 24.841 s 24.842 s + | Solution of K.-S. eqns. : 34.224 s 34.234 s + | Total energy evaluation : 0.020 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240614, Time : 051834.635 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000008752 + | Charge integration error : 0.0000008752 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.161546E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.161214E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139600 eV/Angstrom + | Dipole correction potential jump : -0.14936141 eV + Time summed over all CPUs for potential: real work 4153.897 s, elapsed 4399.122 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850794 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.362 s, elapsed 12670.344 s + | Time get_set_full_local_matrix_scalapack: 1.972339 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.487 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842022 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327195 eV (relative to internal zero) + | Occupation number: 1.99955953 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587364 eV (relative to internal zero) + | Occupation number: 0.71874189 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739831 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740208 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88820526 Ha -13298309.40859834 eV + | XC energy correction : -34227.79187223 Ha -931385.60522119 eV + | XC potential correction : 44477.66441010 Ha 1210298.82792516 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43094881 Ha 25889.75337334 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464639 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406913 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871552 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336191 eV + + Derived energy quantities: + | Kinetic energy : 852309.86440575 Ha 23192531.43348771 eV + | Electrostatic energy : -1657890.70057555 Ha -45113501.31233566 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296657 eV + | Sum of eigenvalues per atom : -26229.40711755 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.888595 s + Time summed over all CPUs for getting density from density matrix: real work 18126.340 s, elapsed 19851.742 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8079E-05 + | Change of sum of eigenvalues : -0.7941E-02 eV + | Change of total energy : -0.9503E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.349 s 119.319 s + | Charge density update : 43.529 s 43.532 s + | Density mixing & preconditioning : 7.893 s 7.847 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.723 s 8.725 s + | Integration : 24.855 s 24.857 s + | Solution of K.-S. eqns. : 34.182 s 34.193 s + | Total energy evaluation : 0.007 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240614, Time : 052034.009 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999996166 + | Charge integration error : -0.0000003834 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.140492E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.140383E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139592 eV/Angstrom + | Dipole correction potential jump : -0.14935274 eV + Time summed over all CPUs for potential: real work 4153.181 s, elapsed 4396.500 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850795 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.798 s, elapsed 12671.639 s + | Time get_set_full_local_matrix_scalapack: 1.969580 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.554 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842253 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327304 eV (relative to internal zero) + | Occupation number: 1.99955924 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587579 eV (relative to internal zero) + | Occupation number: 0.71872518 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739725 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740106 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88939563 Ha -13298309.44099007 eV + | XC energy correction : -34227.79187019 Ha -931385.60516561 eV + | XC potential correction : 44477.66440768 Ha 1210298.82785929 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43213957 Ha 25889.78577547 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464639 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406904 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871543 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336183 eV + + Derived energy quantities: + | Kinetic energy : 852309.86432429 Ha 23192531.43127102 eV + | Electrostatic energy : -1657890.70049613 Ha -45113501.31017445 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279499 Ha -2.25296635 eV + | Sum of eigenvalues per atom : -26229.40718144 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.273 s + | Time get_set_full_local_matrix_scalapack: 1.899520 s + Time summed over all CPUs for getting density from density matrix: real work 18134.499 s, elapsed 19828.627 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6943E-05 + | Change of sum of eigenvalues : -0.3239E-01 eV + | Change of total energy : 0.8553E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.334 s 119.298 s + | Charge density update : 43.472 s 43.475 s + | Density mixing & preconditioning : 7.891 s 7.843 s + | Hartree multipole update : 0.096 s 0.095 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.852 s 24.853 s + | Solution of K.-S. eqns. : 34.275 s 34.279 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240614, Time : 052233.360 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000006056 + | Charge integration error : 0.0000006056 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.172442E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.173082E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139592 eV/Angstrom + | Dipole correction potential jump : -0.14935312 eV + Time summed over all CPUs for potential: real work 4152.589 s, elapsed 4398.019 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.140 s, elapsed 12674.847 s + | Time get_set_full_local_matrix_scalapack: 1.970497 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.621 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842287 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327395 eV (relative to internal zero) + | Occupation number: 1.99955937 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587616 eV (relative to internal zero) + | Occupation number: 0.71872772 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739779 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740160 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88963369 Ha -13298309.44746788 eV + | XC energy correction : -34227.79186140 Ha -931385.60492666 eV + | XC potential correction : 44477.66439621 Ha 1210298.82754716 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43238031 Ha 25889.79232638 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464639 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406911 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871550 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336189 eV + + Derived energy quantities: + | Kinetic energy : 852309.86405982 Ha 23192531.42407436 eV + | Electrostatic energy : -1657890.70024044 Ha -45113501.30321681 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279499 Ha -2.25296639 eV + | Sum of eigenvalues per atom : -26229.40719422 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.912100 s + Time summed over all CPUs for getting density from density matrix: real work 18136.922 s, elapsed 19807.816 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5306E-05 + | Change of sum of eigenvalues : -0.6478E-02 eV + | Change of total energy : -0.6652E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.362 s 119.327 s + | Charge density update : 43.448 s 43.451 s + | Density mixing & preconditioning : 7.884 s 7.835 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.697 s 8.698 s + | Integration : 24.858 s 24.859 s + | Solution of K.-S. eqns. : 34.339 s 34.343 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240614, Time : 052432.738 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998334 + | Charge integration error : -0.0000001666 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.171427E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.171878E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139596 eV/Angstrom + | Dipole correction potential jump : -0.14935685 eV + Time summed over all CPUs for potential: real work 4152.317 s, elapsed 4399.941 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.923 s, elapsed 12674.205 s + | Time get_set_full_local_matrix_scalapack: 1.963975 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.562 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842345 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327418 eV (relative to internal zero) + | Occupation number: 1.99955929 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587698 eV (relative to internal zero) + | Occupation number: 0.71875372 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739720 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740102 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.89012527 Ha -13298309.46084449 eV + | XC energy correction : -34227.79185927 Ha -931385.60486859 eV + | XC potential correction : 44477.66439351 Ha 1210298.82747382 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43287245 Ha 25889.80571807 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464637 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406929 eV + | Total energy, T -> 0 : -839808.62821279 Ha -22852355.48871567 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838354 Ha -22852355.49336204 eV + + Derived energy quantities: + | Kinetic energy : 852309.86394579 Ha 23192531.42097162 eV + | Electrostatic energy : -1657890.70012856 Ha -45113501.30017233 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279499 Ha -2.25296637 eV + | Sum of eigenvalues per atom : -26229.40722060 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.855714 s + Time summed over all CPUs for getting density from density matrix: real work 18135.518 s, elapsed 19806.163 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4174E-05 + | Change of sum of eigenvalues : -0.1338E-01 eV + | Change of total energy : -0.1837E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.268 s 119.231 s + | Charge density update : 43.411 s 43.414 s + | Density mixing & preconditioning : 7.886 s 7.839 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.701 s 8.701 s + | Integration : 24.857 s 24.859 s + | Solution of K.-S. eqns. : 34.271 s 34.277 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240614, Time : 052632.017 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001008 + | Charge integration error : 0.0000001008 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.184827E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.183696E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139590 eV/Angstrom + | Dipole correction potential jump : -0.14935035 eV + Time summed over all CPUs for potential: real work 4152.179 s, elapsed 4397.398 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.624 s, elapsed 12683.697 s + | Time get_set_full_local_matrix_scalapack: 1.983234 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.539 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842339 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327415 eV (relative to internal zero) + | Occupation number: 1.99955930 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587660 eV (relative to internal zero) + | Occupation number: 0.71872024 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739755 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740136 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88990045 Ha -13298309.45472683 eV + | XC energy correction : -34227.79185974 Ha -931385.60488130 eV + | XC potential correction : 44477.66439413 Ha 1210298.82749071 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43264747 Ha 25889.79959624 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464640 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406929 eV + | Total energy, T -> 0 : -839808.62821279 Ha -22852355.48871569 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838354 Ha -22852355.49336209 eV + + Derived energy quantities: + | Kinetic energy : 852309.86394816 Ha 23192531.42103615 eV + | Electrostatic energy : -1657890.70013046 Ha -45113501.30022415 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279499 Ha -2.25296641 eV + | Sum of eigenvalues per atom : -26229.40720853 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.908576 s + Time summed over all CPUs for getting density from density matrix: real work 18136.371 s, elapsed 19834.635 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3715E-05 + | Change of sum of eigenvalues : 0.6118E-02 eV + | Change of total energy : 0.0000E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.355 s 119.323 s + | Charge density update : 43.496 s 43.498 s + | Density mixing & preconditioning : 7.877 s 7.833 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.707 s 8.708 s + | Integration : 24.875 s 24.876 s + | Solution of K.-S. eqns. : 34.261 s 34.267 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240614, Time : 052831.388 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997726 + | Charge integration error : -0.0000002274 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.378590E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.378522E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139593 eV/Angstrom + | Dipole correction potential jump : -0.14935454 eV + Time summed over all CPUs for potential: real work 4152.619 s, elapsed 4399.365 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.816 s, elapsed 12672.356 s + | Time get_set_full_local_matrix_scalapack: 1.946712 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.550 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842311 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327408 eV (relative to internal zero) + | Occupation number: 1.99955935 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587648 eV (relative to internal zero) + | Occupation number: 0.71873661 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739760 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740142 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88983036 Ha -13298309.45281958 eV + | XC energy correction : -34227.79186083 Ha -931385.60491110 eV + | XC potential correction : 44477.66439576 Ha 1210298.82753499 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43257686 Ha 25889.79767466 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464639 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406913 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871552 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336191 eV + + Derived energy quantities: + | Kinetic energy : 852309.86397327 Ha 23192531.42171922 eV + | Electrostatic energy : -1657890.70015446 Ha -45113501.30087726 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279499 Ha -2.25296644 eV + | Sum of eigenvalues per atom : -26229.40720477 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.275 s + | Time get_set_full_local_matrix_scalapack: 1.887679 s + Time summed over all CPUs for getting density from density matrix: real work 18134.407 s, elapsed 19872.319 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4562E-05 + | Change of sum of eigenvalues : 0.1907E-02 eV + | Change of total energy : 0.1647E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.336 s 119.302 s + | Charge density update : 43.547 s 43.550 s + | Density mixing & preconditioning : 7.875 s 7.831 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.700 s 8.700 s + | Integration : 24.853 s 24.854 s + | Solution of K.-S. eqns. : 34.220 s 34.226 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240614, Time : 053030.734 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997143 + | Charge integration error : -0.0000002857 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.354715E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.355254E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139591 eV/Angstrom + | Dipole correction potential jump : -0.14935210 eV + Time summed over all CPUs for potential: real work 4152.911 s, elapsed 4397.160 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.890 s, elapsed 12673.094 s + | Time get_set_full_local_matrix_scalapack: 1.967959 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.930 s + Finished solving standard eigenproblem + | Time : 21.588 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842359 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327410 eV (relative to internal zero) + | Occupation number: 1.99955924 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587690 eV (relative to internal zero) + | Occupation number: 0.71873048 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739720 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740102 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.89002964 Ha -13298309.45824218 eV + | XC energy correction : -34227.79186485 Ha -931385.60502033 eV + | XC potential correction : 44477.66440118 Ha 1210298.82768250 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43277473 Ha 25889.80305895 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464639 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406917 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871557 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336196 eV + + Derived energy quantities: + | Kinetic energy : 852309.86411224 Ha 23192531.42550100 eV + | Electrostatic energy : -1657890.70028943 Ha -45113501.30454984 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279499 Ha -2.25296643 eV + | Sum of eigenvalues per atom : -26229.40721547 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.880931 s + Time summed over all CPUs for getting density from density matrix: real work 18135.099 s, elapsed 19815.239 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2411E-05 + | Change of sum of eigenvalues : -0.5423E-02 eV + | Change of total energy : -0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.330 s 119.300 s + | Charge density update : 43.442 s 43.445 s + | Density mixing & preconditioning : 7.880 s 7.840 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.854 s 24.855 s + | Solution of K.-S. eqns. : 34.318 s 34.322 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240614, Time : 053230.082 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000879 + | Charge integration error : 0.0000000879 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.370342E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.370133E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139593 eV/Angstrom + | Dipole correction potential jump : -0.14935456 eV + Time summed over all CPUs for potential: real work 4152.501 s, elapsed 4399.272 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.319 s, elapsed 12680.269 s + | Time get_set_full_local_matrix_scalapack: 1.966962 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.899 s + Finished solving standard eigenproblem + | Time : 21.635 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842312 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327411 eV (relative to internal zero) + | Occupation number: 1.99955935 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587648 eV (relative to internal zero) + | Occupation number: 0.71873521 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739763 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740143 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88978246 Ha -13298309.45151627 eV + | XC energy correction : -34227.79186538 Ha -931385.60503477 eV + | XC potential correction : 44477.66440191 Ha 1210298.82770243 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43252735 Ha 25889.79632760 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464639 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406912 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871550 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336189 eV + + Derived energy quantities: + | Kinetic energy : 852309.86417453 Ha 23192531.42719601 eV + | Electrostatic energy : -1657890.70035118 Ha -45113501.30623036 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296645 eV + | Sum of eigenvalues per atom : -26229.40720220 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.882294 s + Time summed over all CPUs for getting density from density matrix: real work 18136.093 s, elapsed 19819.679 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2884E-05 + | Change of sum of eigenvalues : 0.6726E-02 eV + | Change of total energy : 0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.402 s 119.368 s + | Charge density update : 43.463 s 43.466 s + | Density mixing & preconditioning : 7.880 s 7.835 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.701 s + | Integration : 24.869 s 24.870 s + | Solution of K.-S. eqns. : 34.339 s 34.343 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240614, Time : 053429.496 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997949 + | Charge integration error : -0.0000002051 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.672773E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.673042E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139594 eV/Angstrom + | Dipole correction potential jump : -0.14935535 eV + Time summed over all CPUs for potential: real work 4152.185 s, elapsed 4400.176 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.769 s, elapsed 12687.886 s + | Time get_set_full_local_matrix_scalapack: 1.959786 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.869 s + Finished solving standard eigenproblem + | Time : 21.563 s + Finished back-transformation of eigenvectors + | Time : 3.116 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842340 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327413 eV (relative to internal zero) + | Occupation number: 1.99955929 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587683 eV (relative to internal zero) + | Occupation number: 0.71874305 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739730 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740110 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88994559 Ha -13298309.45595507 eV + | XC energy correction : -34227.79186969 Ha -931385.60515210 eV + | XC potential correction : 44477.66440772 Ha 1210298.82786050 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43268898 Ha 25889.80072572 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406906 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871544 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336183 eV + + Derived energy quantities: + | Kinetic energy : 852309.86436679 Ha 23192531.43242746 eV + | Electrostatic energy : -1657890.70053912 Ha -45113501.31134441 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279499 Ha -2.25296644 eV + | Sum of eigenvalues per atom : -26229.40721096 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.860620 s + Time summed over all CPUs for getting density from density matrix: real work 18138.180 s, elapsed 19816.620 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1836E-05 + | Change of sum of eigenvalues : -0.4439E-02 eV + | Change of total energy : 0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.298 s 119.266 s + | Charge density update : 43.429 s 43.432 s + | Density mixing & preconditioning : 7.885 s 7.843 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.704 s 8.705 s + | Integration : 24.883 s 24.884 s + | Solution of K.-S. eqns. : 34.256 s 34.261 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 77 + + Date : 20240614, Time : 053628.812 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000862 + | Charge integration error : 0.0000000862 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.621365E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.621437E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139595 eV/Angstrom + | Dipole correction potential jump : -0.14935589 eV + Time summed over all CPUs for potential: real work 4153.120 s, elapsed 4397.593 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11809.783 s, elapsed 12675.695 s + | Time get_set_full_local_matrix_scalapack: 1.963774 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.947 s + Finished solving standard eigenproblem + | Time : 21.520 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842315 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327398 eV (relative to internal zero) + | Occupation number: 1.99955931 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587660 eV (relative to internal zero) + | Occupation number: 0.71874485 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739738 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740118 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88980369 Ha -13298309.45209392 eV + | XC energy correction : -34227.79187102 Ha -931385.60518818 eV + | XC potential correction : 44477.66440949 Ha 1210298.82790862 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43254664 Ha 25889.79685246 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406913 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871551 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336189 eV + + Derived energy quantities: + | Kinetic energy : 852309.86443596 Ha 23192531.43430974 eV + | Electrostatic energy : -1657890.70060697 Ha -45113501.31319069 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296649 eV + | Sum of eigenvalues per atom : -26229.40720334 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.807556 s + Time summed over all CPUs for getting density from density matrix: real work 18135.840 s, elapsed 19830.147 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1336E-05 + | Change of sum of eigenvalues : 0.3861E-02 eV + | Change of total energy : -0.6969E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 77 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.316 s 119.279 s + | Charge density update : 43.466 s 43.468 s + | Density mixing & preconditioning : 7.881 s 7.835 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.711 s 8.712 s + | Integration : 24.860 s 24.861 s + | Solution of K.-S. eqns. : 34.257 s 34.260 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 78 + + Date : 20240614, Time : 053828.141 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000929 + | Charge integration error : 0.0000000929 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.277209E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.277262E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139594 eV/Angstrom + | Dipole correction potential jump : -0.14935506 eV + Time summed over all CPUs for potential: real work 4153.502 s, elapsed 4397.468 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.575 s, elapsed 12656.262 s + | Time get_set_full_local_matrix_scalapack: 1.974958 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.550 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842307 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327387 eV (relative to internal zero) + | Occupation number: 1.99955931 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587648 eV (relative to internal zero) + | Occupation number: 0.71874110 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739739 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740119 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88972380 Ha -13298309.44991991 eV + | XC energy correction : -34227.79187148 Ha -931385.60520090 eV + | XC potential correction : 44477.66441008 Ha 1210298.82792472 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43246663 Ha 25889.79467523 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804202 Ha -22852355.48406897 eV + | Total energy, T -> 0 : -839808.62821277 Ha -22852355.48871535 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336173 eV + + Derived energy quantities: + | Kinetic energy : 852309.86445334 Ha 23192531.43478281 eV + | Electrostatic energy : -1657890.70062388 Ha -45113501.31365087 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296653 eV + | Sum of eigenvalues per atom : -26229.40719905 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.889070 s + Time summed over all CPUs for getting density from density matrix: real work 18139.081 s, elapsed 19833.299 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1327E-05 + | Change of sum of eigenvalues : 0.2174E-02 eV + | Change of total energy : 0.1584E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 78 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.313 s 119.277 s + | Charge density update : 43.483 s 43.484 s + | Density mixing & preconditioning : 7.885 s 7.839 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.700 s 8.701 s + | Integration : 24.821 s 24.822 s + | Solution of K.-S. eqns. : 34.285 s 34.289 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 79 + + Date : 20240614, Time : 054027.464 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000033 + | Charge integration error : 0.0000000033 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.257988E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.258196E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139594 eV/Angstrom + | Dipole correction potential jump : -0.14935516 eV + Time summed over all CPUs for potential: real work 4153.187 s, elapsed 4400.704 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11809.216 s, elapsed 12664.696 s + | Time get_set_full_local_matrix_scalapack: 1.972164 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.896 s + Finished solving standard eigenproblem + | Time : 21.599 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842297 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327373 eV (relative to internal zero) + | Occupation number: 1.99955930 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587639 eV (relative to internal zero) + | Occupation number: 0.71874124 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739735 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740115 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88967110 Ha -13298309.44848576 eV + | XC energy correction : -34227.79187190 Ha -931385.60521215 eV + | XC potential correction : 44477.66441062 Ha 1210298.82793932 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43241380 Ha 25889.79323763 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406906 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871545 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336183 eV + + Derived energy quantities: + | Kinetic energy : 852309.86445994 Ha 23192531.43496242 eV + | Electrostatic energy : -1657890.70063007 Ha -45113501.31381933 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296656 eV + | Sum of eigenvalues per atom : -26229.40719622 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.889493 s + Time summed over all CPUs for getting density from density matrix: real work 18143.168 s, elapsed 19876.815 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6995E-06 + | Change of sum of eigenvalues : 0.1434E-02 eV + | Change of total energy : -0.9503E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 79 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.422 s 119.391 s + | Charge density update : 43.563 s 43.565 s + | Density mixing & preconditioning : 7.882 s 7.840 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.703 s 8.703 s + | Integration : 24.838 s 24.839 s + | Solution of K.-S. eqns. : 34.295 s 34.301 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 80 + + Date : 20240614, Time : 054226.907 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999961 + | Charge integration error : -0.0000000039 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.471405E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.471532E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139594 eV/Angstrom + | Dipole correction potential jump : -0.14935540 eV + Time summed over all CPUs for potential: real work 4152.696 s, elapsed 4398.589 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11809.130 s, elapsed 12705.772 s + | Time get_set_full_local_matrix_scalapack: 1.959852 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.632 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842285 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327362 eV (relative to internal zero) + | Occupation number: 1.99955930 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587627 eV (relative to internal zero) + | Occupation number: 0.71874134 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739735 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740116 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88960246 Ha -13298309.44661799 eV + | XC energy correction : -34227.79187243 Ha -931385.60522678 eV + | XC potential correction : 44477.66441132 Ha 1210298.82795848 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43234499 Ha 25889.79136538 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406903 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871541 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336179 eV + + Derived energy quantities: + | Kinetic energy : 852309.86448353 Ha 23192531.43560419 eV + | Electrostatic energy : -1657890.70065312 Ha -45113501.31444643 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296657 eV + | Sum of eigenvalues per atom : -26229.40719254 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.887978 s + Time summed over all CPUs for getting density from density matrix: real work 18145.429 s, elapsed 19864.583 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5944E-06 + | Change of sum of eigenvalues : 0.1868E-02 eV + | Change of total energy : 0.3801E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 80 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.494 s 119.456 s + | Charge density update : 43.537 s 43.539 s + | Density mixing & preconditioning : 7.883 s 7.834 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.700 s + | Integration : 24.918 s 24.919 s + | Solution of K.-S. eqns. : 34.317 s 34.323 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 81 + + Date : 20240614, Time : 054426.418 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999997 + | Charge integration error : -0.0000000003 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.214696E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.214838E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139594 eV/Angstrom + | Dipole correction potential jump : -0.14935555 eV + Time summed over all CPUs for potential: real work 4152.837 s, elapsed 4396.738 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11810.326 s, elapsed 12675.679 s + | Time get_set_full_local_matrix_scalapack: 1.965847 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.544 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842273 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327353 eV (relative to internal zero) + | Occupation number: 1.99955931 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587614 eV (relative to internal zero) + | Occupation number: 0.71874073 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739739 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740119 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88953260 Ha -13298309.44471698 eV + | XC energy correction : -34227.79187277 Ha -931385.60523601 eV + | XC potential correction : 44477.66441177 Ha 1210298.82797055 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43227503 Ha 25889.78946148 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406908 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871546 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336184 eV + + Derived energy quantities: + | Kinetic energy : 852309.86450411 Ha 23192531.43616435 eV + | Electrostatic energy : -1657890.70067337 Ha -45113501.31499742 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296659 eV + | Sum of eigenvalues per atom : -26229.40718879 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.383 s + | Time get_set_full_local_matrix_scalapack: 1.774929 s + Time summed over all CPUs for getting density from density matrix: real work 18147.778 s, elapsed 19841.426 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5326E-06 + | Change of sum of eigenvalues : 0.1901E-02 eV + | Change of total energy : -0.4752E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 81 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.344 s 119.305 s + | Charge density update : 43.481 s 43.483 s + | Density mixing & preconditioning : 7.890 s 7.838 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 24.860 s 24.861 s + | Solution of K.-S. eqns. : 34.279 s 34.286 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 82 + + Date : 20240614, Time : 054625.771 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999856 + | Charge integration error : -0.0000000144 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.497403E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.497408E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139595 eV/Angstrom + | Dipole correction potential jump : -0.14935586 eV + Time summed over all CPUs for potential: real work 4153.208 s, elapsed 4398.962 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11809.647 s, elapsed 12663.742 s + | Time get_set_full_local_matrix_scalapack: 1.964396 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.919 s + Finished solving standard eigenproblem + | Time : 21.615 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842274 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327352 eV (relative to internal zero) + | Occupation number: 1.99955930 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587616 eV (relative to internal zero) + | Occupation number: 0.71874247 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739736 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740117 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88954840 Ha -13298309.44514697 eV + | XC energy correction : -34227.79187281 Ha -931385.60523692 eV + | XC potential correction : 44477.66441182 Ha 1210298.82797201 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43229081 Ha 25889.78989100 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804202 Ha -22852355.48406899 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871538 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336176 eV + + Derived energy quantities: + | Kinetic energy : 852309.86451436 Ha 23192531.43644309 eV + | Electrostatic energy : -1657890.70068357 Ha -45113501.31527516 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296658 eV + | Sum of eigenvalues per atom : -26229.40718964 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.341 s + | Time get_set_full_local_matrix_scalapack: 1.850734 s + Time summed over all CPUs for getting density from density matrix: real work 18148.880 s, elapsed 19870.312 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4744E-06 + | Change of sum of eigenvalues : -0.4300E-03 eV + | Change of total energy : 0.7920E-07 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 82 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.452 s 119.419 s + | Charge density & force component update : 43.572 s 43.574 s + | Density mixing : 7.880 s 7.836 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.700 s + | Hartree pot. SCF incomplete forces : 18.057 s 18.059 s + | Integration : 24.836 s 24.837 s + | Solution of K.-S. eqns. : 34.322 s 34.328 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 274.885 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 83 + + Date : 20240614, Time : 054825.240 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000214 + | Charge integration error : 0.0000000214 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.472694E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.472877E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139593 eV/Angstrom + | Dipole correction potential jump : -0.14935453 eV + Time summed over all CPUs for potential: real work 12432.751 s, elapsed 13423.565 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11809.980 s, elapsed 12666.507 s + | Time get_set_full_local_matrix_scalapack: 1.972837 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.676 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842279 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327353 eV (relative to internal zero) + | Occupation number: 1.99955929 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587616 eV (relative to internal zero) + | Occupation number: 0.71873712 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739736 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740117 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88955592 Ha -13298309.44535154 eV + | XC energy correction : -34227.79187229 Ha -931385.60522282 eV + | XC potential correction : 44477.66441114 Ha 1210298.82795344 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43229849 Ha 25889.79009996 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464639 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406907 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871545 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336184 eV + + Derived energy quantities: + | Kinetic energy : 852309.86450846 Ha 23192531.43628249 eV + | Electrostatic energy : -1657890.70067819 Ha -45113501.31512874 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296658 eV + | Sum of eigenvalues per atom : -26229.40719004 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.927444 s + Time summed over all CPUs for getting density from density matrix: real work 18145.731 s, elapsed 19821.087 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.360 s + | Time get_set_full_local_matrix_scalapack: 1.869808 s + Evaluating density matrix + Finished density matrix calculation + | Time : 81.941 s + | Time get_set_full_local_matrix_scalapack: 1.695001 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.324196E-05 0.125712E+00 0.197307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147425E-07 -0.138881E-03 0.458760E-02 + Hartree pot. SCF incomplete : 0.566833E-06 -0.564022E-06 -0.310091E-05 + Pulay + GGA : 0.355443E-05 -0.122771E+00 -0.198390E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.864560E-06 0.280207E-02 -0.624704E-02 + atom # 2 + Hellmann-Feynman : 0.849423E-01 0.491528E-01 0.146432E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471851E-03 -0.313232E-03 0.583024E-03 + Hartree pot. SCF incomplete : 0.107678E-06 0.122861E-06 0.490945E-05 + Pulay + GGA : -0.812114E-01 -0.469983E-01 -0.146998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.325924E-02 0.184142E-02 -0.559548E-01 + atom # 3 + Hellmann-Feynman : -0.199589E-04 0.162357E+00 -0.592573E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.656283E-08 0.411424E-04 -0.805881E-05 + Hartree pot. SCF incomplete : 0.147237E-05 0.129368E-05 -0.344346E-05 + Pulay + GGA : 0.190172E-04 -0.162336E+00 0.498249E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.524127E-06 0.628844E-04 -0.954748E-03 + atom # 4 + Hellmann-Feynman : -0.119826E-04 -0.958332E-05 -0.170416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182727E-08 -0.181340E-06 -0.142824E-02 + Hartree pot. SCF incomplete : -0.323889E-06 0.185075E-06 0.882126E-07 + Pulay + GGA : 0.117998E-04 -0.337856E-04 0.143768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.504865E-06 -0.433652E-04 -0.280757E-01 + atom # 5 + Hellmann-Feynman : 0.797744E-01 0.459705E-01 -0.735495E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561655E-07 -0.479871E-07 -0.295626E-03 + Hartree pot. SCF incomplete : -0.198601E-06 0.116979E-05 -0.519970E-06 + Pulay + GGA : -0.767967E-01 -0.442864E-01 0.713204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.297743E-02 0.168514E-02 -0.225874E-01 + atom # 6 + Hellmann-Feynman : -0.342778E-05 0.133747E-01 0.533103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135838E-07 0.138652E-04 0.118070E-03 + Hartree pot. SCF incomplete : -0.777515E-06 -0.369939E-06 -0.904526E-06 + Pulay + GGA : 0.452930E-05 -0.132216E-01 -0.536323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.310422E-06 0.166518E-03 -0.310216E-02 + atom # 7 + Hellmann-Feynman : -0.182399E-04 -0.609445E-04 0.554018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112220E-07 0.496361E-06 0.248805E-03 + Hartree pot. SCF incomplete : 0.553192E-06 -0.340509E-06 -0.857549E-06 + Pulay + GGA : 0.190226E-04 0.594218E-04 -0.555747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.132467E-05 -0.136685E-05 -0.148083E-02 + atom # 8 + Hellmann-Feynman : 0.357363E-01 0.205501E-01 -0.532290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.962248E-05 0.569253E-05 -0.139703E-03 + Hartree pot. SCF incomplete : 0.955638E-06 0.198693E-05 -0.186362E-05 + Pulay + GGA : -0.355672E-01 -0.204548E-01 0.529740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.179666E-03 0.102943E-03 -0.269202E-02 + atom # 9 + Hellmann-Feynman : -0.154717E-04 0.205522E+00 0.689328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597278E-09 -0.238356E-04 0.370644E-03 + Hartree pot. SCF incomplete : -0.284118E-07 -0.197109E-06 0.201098E-06 + Pulay + GGA : 0.146702E-04 -0.206126E+00 -0.693344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.830467E-06 -0.628713E-03 -0.364541E-02 + atom # 10 + Hellmann-Feynman : -0.364647E-05 -0.473542E-04 -0.420765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209300E-08 0.954681E-07 -0.233549E-03 + Hartree pot. SCF incomplete : 0.158191E-06 -0.853714E-07 0.303144E-06 + Pulay + GGA : 0.295343E-05 0.538045E-04 0.416111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.532759E-06 0.646034E-05 -0.488727E-02 + atom # 11 + Hellmann-Feynman : 0.412729E-01 0.237537E-01 0.118114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325780E-04 -0.198746E-04 -0.141216E-03 + Hartree pot. SCF incomplete : -0.407796E-07 -0.303130E-06 -0.129055E-05 + Pulay + GGA : -0.412317E-01 -0.237063E-01 -0.123033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.851288E-05 0.271462E-04 -0.506095E-02 + atom # 12 + Hellmann-Feynman : 0.193529E-03 -0.518670E+01 -0.512572E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265875E-05 0.126256E-01 0.164002E-01 + Hartree pot. SCF incomplete : 0.218150E-06 0.160794E-06 -0.342774E-05 + Pulay + GGA : -0.324607E-03 0.516119E+01 0.523270E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.128201E-03 -0.128906E-01 0.123384E+00 + atom # 13 + Hellmann-Feynman : -0.654610E-04 -0.387939E-03 0.632770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113629E-06 0.411998E-05 0.152537E-02 + Hartree pot. SCF incomplete : 0.178904E-06 -0.993621E-07 -0.235827E-05 + Pulay + GGA : 0.648731E-04 0.338089E-03 -0.633095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.522634E-06 -0.458297E-04 0.119759E-02 + atom # 14 + Hellmann-Feynman : -0.947739E-01 -0.551806E-01 -0.243739E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365847E-03 -0.197848E-03 -0.136311E-01 + Hartree pot. SCF incomplete : -0.425686E-06 -0.111054E-06 0.190080E-05 + Pulay + GGA : 0.970492E-01 0.564401E-01 0.250425E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.190907E-02 0.106148E-02 0.532365E-01 + atom # 15 + Hellmann-Feynman : -0.103142E+00 0.109684E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191841E-03 -0.248419E-03 0.489248E-02 + Hartree pot. SCF incomplete : 0.324273E-06 -0.238804E-06 -0.150659E-05 + Pulay + GGA : 0.990492E-01 -0.104680E+00 -0.199156E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.390106E-02 0.475524E-02 -0.423484E-02 + atom # 16 + Hellmann-Feynman : -0.317586E-05 0.127576E+00 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.354699E-07 -0.730756E-03 -0.952685E-03 + Hartree pot. SCF incomplete : -0.321519E-06 0.502081E-06 0.392152E-05 + Pulay + GGA : 0.295263E-05 -0.121292E+00 -0.144833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.509278E-06 0.555392E-02 -0.610294E-01 + atom # 17 + Hellmann-Feynman : -0.729228E-01 -0.281088E-01 -0.607773E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123247E-04 0.213333E-04 0.315240E-04 + Hartree pot. SCF incomplete : -0.678390E-06 0.201647E-06 -0.247193E-05 + Pulay + GGA : 0.728668E-01 0.281621E-01 0.598370E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.442947E-04 0.748377E-04 -0.911272E-03 + atom # 18 + Hellmann-Feynman : -0.579989E-01 0.504744E-01 -0.183617E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531539E-05 0.191877E-04 -0.144363E-02 + Hartree pot. SCF incomplete : -0.927312E-07 -0.351647E-06 0.455339E-06 + Pulay + GGA : 0.559230E-01 -0.477003E-01 0.152681E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.208127E-02 0.279298E-02 -0.323788E-01 + atom # 19 + Hellmann-Feynman : -0.593440E-05 0.343025E-02 -0.675379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.917419E-09 0.206114E-04 -0.284277E-03 + Hartree pot. SCF incomplete : -0.454935E-06 -0.127610E-05 0.160565E-06 + Pulay + GGA : 0.602043E-05 -0.237453E-02 0.654901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.369829E-06 0.107506E-02 -0.207625E-01 + atom # 20 + Hellmann-Feynman : -0.588962E-01 -0.703062E-01 0.495051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753846E-05 -0.221032E-05 0.116527E-03 + Hartree pot. SCF incomplete : -0.738297E-06 -0.361912E-06 -0.611981E-06 + Pulay + GGA : 0.587627E-01 0.705906E-01 -0.497819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.126740E-03 0.281787E-03 -0.265204E-02 + atom # 21 + Hellmann-Feynman : -0.273795E-01 0.193906E-01 0.486157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.296816E-05 -0.159667E-05 0.211215E-03 + Hartree pot. SCF incomplete : -0.118994E-06 0.300835E-06 -0.663658E-06 + Pulay + GGA : 0.272577E-01 -0.193144E-01 -0.487900E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.124916E-03 0.749328E-04 -0.153254E-02 + atom # 22 + Hellmann-Feynman : -0.380542E-05 -0.461643E-01 -0.510179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.441171E-08 -0.956687E-05 -0.130692E-03 + Hartree pot. SCF incomplete : 0.119680E-05 -0.571719E-06 -0.154946E-05 + Pulay + GGA : 0.205950E-05 0.463464E-01 0.507560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.553525E-06 0.171922E-03 -0.275140E-02 + atom # 23 + Hellmann-Feynman : 0.848695E-01 0.140349E-01 0.799932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205253E-04 -0.417839E-04 0.386225E-03 + Hartree pot. SCF incomplete : 0.655764E-07 0.741078E-07 0.123796E-05 + Pulay + GGA : -0.846207E-01 -0.153088E-01 -0.803812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.269407E-03 -0.131561E-02 -0.349271E-02 + atom # 24 + Hellmann-Feynman : 0.454345E-01 -0.428138E-01 -0.498231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311708E-04 -0.485573E-05 -0.228788E-03 + Hartree pot. SCF incomplete : -0.169592E-06 0.246237E-06 -0.230110E-07 + Pulay + GGA : -0.455682E-01 0.430527E-01 0.494119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.102722E-03 0.234245E-03 -0.434113E-02 + atom # 25 + Hellmann-Feynman : 0.597174E-05 -0.728479E-01 0.675675E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424514E-08 -0.272922E-04 -0.151830E-03 + Hartree pot. SCF incomplete : 0.498835E-06 0.698916E-06 -0.844684E-06 + Pulay + GGA : -0.709015E-05 0.731004E-01 -0.719819E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.623814E-06 0.225912E-03 -0.456712E-02 + atom # 26 + Hellmann-Feynman : 0.150674E+00 -0.363261E+00 -0.145606E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170332E-02 -0.681127E-03 0.434309E-02 + Hartree pot. SCF incomplete : 0.178542E-06 -0.177893E-06 -0.206892E-06 + Pulay + GGA : -0.155031E+00 0.367380E+00 0.146388E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.265301E-02 0.343803E-02 0.825414E-01 + atom # 27 + Hellmann-Feynman : -0.776687E-01 0.273030E+00 0.281679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127132E-03 0.117961E-03 0.209183E-02 + Hartree pot. SCF incomplete : 0.560536E-07 0.164873E-06 -0.208549E-05 + Pulay + GGA : 0.784041E-01 -0.276332E+00 -0.285707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.862605E-03 -0.318426E-02 -0.193838E-02 + atom # 28 + Hellmann-Feynman : 0.575808E-04 -0.946009E+00 -0.121249E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158064E-05 0.497707E-03 -0.450344E-02 + Hartree pot. SCF incomplete : -0.553485E-08 0.525030E-07 0.149777E-05 + Pulay + GGA : -0.265154E-04 0.940833E+00 0.127746E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.326405E-04 -0.467867E-02 0.604703E-01 + atom # 29 + Hellmann-Feynman : 0.106115E-01 0.225801E-01 0.192443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216042E-03 -0.454905E-04 0.533615E-02 + Hartree pot. SCF incomplete : -0.105974E-05 -0.611828E-06 0.111955E-05 + Pulay + GGA : -0.105930E-01 -0.220897E-01 -0.193274E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.233480E-03 0.444313E-03 -0.297188E-02 + atom # 30 + Hellmann-Feynman : -0.290567E-01 0.144033E+00 0.143840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513533E-04 -0.752490E-03 -0.198443E-02 + Hartree pot. SCF incomplete : 0.367419E-06 -0.778017E-06 0.141307E-06 + Pulay + GGA : 0.271947E-01 -0.138747E+00 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.181030E-02 0.453292E-02 -0.670379E-01 + atom # 31 + Hellmann-Feynman : 0.697628E-01 -0.230494E-01 -0.102025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829124E-05 0.495591E-05 0.523013E-04 + Hartree pot. SCF incomplete : 0.260346E-05 0.227438E-06 -0.298464E-05 + Pulay + GGA : -0.698328E-01 0.231106E-01 0.100991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.590523E-04 0.664568E-04 -0.984283E-03 + atom # 32 + Hellmann-Feynman : -0.317618E-01 0.442071E-01 -0.207794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258127E-04 0.125518E-04 -0.142730E-02 + Hartree pot. SCF incomplete : 0.125714E-06 0.125721E-06 -0.123061E-05 + Pulay + GGA : 0.301851E-01 -0.432217E-01 0.178137E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.160236E-02 0.998041E-03 -0.310851E-01 + atom # 33 + Hellmann-Feynman : -0.891383E-02 0.747115E-01 -0.702536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226936E-05 -0.300498E-05 -0.270368E-03 + Hartree pot. SCF incomplete : -0.108087E-05 -0.339575E-06 0.114463E-05 + Pulay + GGA : 0.997798E-02 -0.731388E-01 0.683263E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.106535E-02 0.156931E-02 -0.195427E-01 + atom # 34 + Hellmann-Feynman : 0.376528E-01 0.175208E-01 0.533777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359615E-06 0.192672E-04 0.836380E-04 + Hartree pot. SCF incomplete : 0.731907E-07 0.118257E-05 -0.124138E-05 + Pulay + GGA : -0.378961E-01 -0.174850E-01 -0.535825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.243546E-03 0.562676E-04 -0.196485E-02 + atom # 35 + Hellmann-Feynman : 0.126196E-01 -0.102399E-01 0.444338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260379E-05 -0.176459E-04 0.179497E-03 + Hartree pot. SCF incomplete : 0.135705E-05 -0.151005E-05 -0.921231E-06 + Pulay + GGA : -0.127044E-01 0.104676E-01 -0.445790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.860524E-04 0.208486E-03 -0.127376E-02 + atom # 36 + Hellmann-Feynman : -0.481867E-01 0.452539E-01 -0.461484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138184E-05 -0.354752E-05 -0.116241E-03 + Hartree pot. SCF incomplete : -0.571593E-06 0.924817E-06 -0.129902E-05 + Pulay + GGA : 0.480859E-01 -0.450230E-01 0.459403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.102736E-03 0.228250E-03 -0.219861E-02 + atom # 37 + Hellmann-Feynman : 0.691848E-01 -0.110980E+00 0.607633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210944E-04 -0.430366E-05 0.251809E-03 + Hartree pot. SCF incomplete : -0.218054E-06 0.305391E-06 -0.139303E-06 + Pulay + GGA : -0.693810E-01 0.111003E+00 -0.613204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.175319E-03 0.195054E-04 -0.531902E-02 + atom # 38 + Hellmann-Feynman : -0.127261E-01 0.601938E-01 -0.477696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671240E-05 -0.117775E-04 -0.218010E-03 + Hartree pot. SCF incomplete : 0.388625E-06 0.104738E-06 0.107689E-05 + Pulay + GGA : 0.126630E-01 -0.599384E-01 0.474736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.559645E-04 0.243744E-03 -0.317699E-02 + atom # 39 + Hellmann-Feynman : -0.108052E+00 0.519798E-01 0.119481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109596E-04 -0.376983E-05 -0.122140E-03 + Hartree pot. SCF incomplete : 0.319660E-06 -0.247165E-06 -0.990427E-06 + Pulay + GGA : 0.107997E+00 -0.519302E-01 -0.122727E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.659171E-04 0.455741E-04 -0.336985E-02 + atom # 40 + Hellmann-Feynman : 0.152075E-01 -0.105184E+00 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.790259E-04 -0.408022E-04 0.617677E-02 + Hartree pot. SCF incomplete : -0.343086E-06 -0.550922E-06 -0.327854E-06 + Pulay + GGA : -0.142419E-01 0.104324E+00 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.886264E-03 -0.900928E-03 0.846043E-01 + atom # 41 + Hellmann-Feynman : 0.773441E-01 -0.175358E+00 0.258446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164093E-04 0.521769E-05 0.181160E-02 + Hartree pot. SCF incomplete : 0.142495E-06 0.301793E-06 -0.248489E-05 + Pulay + GGA : -0.769547E-01 0.175122E+00 -0.268988E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.373148E-03 -0.230064E-03 -0.873353E-02 + atom # 42 + Hellmann-Feynman : 0.273382E-01 -0.101256E+00 -0.211556E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.895208E-03 0.834673E-03 -0.692800E-02 + Hartree pot. SCF incomplete : 0.182590E-06 -0.546845E-06 0.211209E-05 + Pulay + GGA : -0.281467E-01 0.978398E-01 0.217749E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.868426E-04 -0.258225E-02 0.550037E-01 + atom # 43 + Hellmann-Feynman : 0.246934E-01 -0.187687E-02 0.192452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849675E-04 0.181534E-03 0.533610E-02 + Hartree pot. SCF incomplete : -0.111162E-05 -0.518668E-06 0.112146E-05 + Pulay + GGA : -0.242560E-01 0.164350E-02 -0.193282E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.521269E-03 -0.523546E-04 -0.296523E-02 + atom # 44 + Hellmann-Feynman : 0.545592E-01 0.316143E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204762E-03 -0.159052E-03 -0.298440E-02 + Hartree pot. SCF incomplete : -0.778897E-06 -0.444140E-06 0.477665E-06 + Pulay + GGA : -0.527468E-01 -0.305682E-01 -0.143515E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.160689E-02 0.886605E-03 -0.704408E-01 + atom # 45 + Hellmann-Feynman : 0.149099E-01 0.719625E-01 -0.101978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809500E-05 0.580863E-05 0.522870E-04 + Hartree pot. SCF incomplete : 0.493234E-05 0.220500E-05 -0.466423E-05 + Pulay + GGA : -0.148961E-01 -0.720547E-01 0.100945E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.268657E-04 -0.841268E-04 -0.985862E-03 + atom # 46 + Hellmann-Feynman : -0.317497E-01 -0.183297E-01 -0.191512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225411E-06 -0.125009E-07 -0.140964E-02 + Hartree pot. SCF incomplete : 0.158383E-06 -0.372447E-07 -0.184424E-05 + Pulay + GGA : 0.295068E-01 0.169911E-01 0.164605E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224252E-02 -0.133867E-02 -0.283180E-01 + atom # 47 + Hellmann-Feynman : 0.208530E-01 0.119838E-01 -0.793908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.473216E-05 -0.275910E-05 -0.254152E-03 + Hartree pot. SCF incomplete : -0.639762E-06 -0.935208E-06 0.232828E-05 + Pulay + GGA : -0.194941E-01 -0.112316E-01 0.773488E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.135352E-02 0.748497E-03 -0.206714E-01 + atom # 48 + Hellmann-Feynman : 0.339421E-01 0.238724E-01 0.533760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160558E-04 -0.883199E-05 0.840879E-04 + Hartree pot. SCF incomplete : -0.876281E-07 -0.612808E-06 -0.190330E-05 + Pulay + GGA : -0.340383E-01 -0.240931E-01 -0.535800E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.802120E-04 -0.230189E-03 -0.195750E-02 + atom # 49 + Hellmann-Feynman : -0.276413E-01 -0.159548E-01 0.450191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937903E-05 -0.459845E-05 0.209943E-03 + Hartree pot. SCF incomplete : -0.200375E-05 -0.309450E-06 -0.109064E-05 + Pulay + GGA : 0.276000E-01 0.159307E-01 -0.451640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.526292E-04 -0.290701E-04 -0.124069E-02 + atom # 50 + Hellmann-Feynman : 0.107681E+00 0.621789E-01 -0.468118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680870E-05 -0.345505E-05 -0.106965E-03 + Hartree pot. SCF incomplete : 0.217115E-05 0.855276E-06 0.595142E-06 + Pulay + GGA : -0.107751E+00 -0.622175E-01 0.466031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.744182E-04 -0.411922E-04 -0.219290E-02 + atom # 51 + Hellmann-Feynman : -0.615798E-01 0.115388E+00 0.607694E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760869E-05 0.205524E-04 0.251844E-03 + Hartree pot. SCF incomplete : 0.285461E-06 -0.286704E-06 -0.492519E-06 + Pulay + GGA : 0.614431E-01 -0.115512E+00 -0.613266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.128837E-03 -0.103133E-03 -0.532035E-02 + atom # 52 + Hellmann-Feynman : 0.400650E-01 0.231973E-01 -0.457152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159017E-04 0.871214E-05 -0.298183E-03 + Hartree pot. SCF incomplete : -0.345389E-07 -0.946866E-07 0.107048E-05 + Pulay + GGA : -0.401620E-01 -0.232284E-01 0.454631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.811138E-04 -0.224974E-04 -0.281747E-02 + atom # 53 + Hellmann-Feynman : 0.325651E-01 0.188623E-01 0.138236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119176E-04 0.615348E-05 -0.166899E-03 + Hartree pot. SCF incomplete : 0.156834E-06 0.133762E-06 -0.140632E-05 + Pulay + GGA : -0.327929E-01 -0.189603E-01 -0.142123E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.215720E-03 -0.917039E-04 -0.405520E-02 + atom # 54 + Hellmann-Feynman : -0.833599E-01 0.657351E-01 -0.142323E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105154E-03 0.946923E-05 0.615698E-02 + Hartree pot. SCF incomplete : -0.399551E-06 0.115169E-06 -0.341027E-06 + Pulay + GGA : 0.830774E-01 -0.644612E-01 0.143108E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.388088E-03 0.128350E-02 0.846141E-01 + atom # 55 + Hellmann-Feynman : 0.202390E-01 0.115669E-01 0.184954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376633E-04 -0.238538E-04 0.201345E-02 + Hartree pot. SCF incomplete : 0.859699E-07 0.130747E-06 -0.164328E-05 + Pulay + GGA : -0.202145E-01 -0.114984E-01 -0.194738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.130667E-04 0.448171E-04 -0.777249E-02 + atom # 56 + Hellmann-Feynman : -0.396177E-01 -0.231169E-01 -0.176640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.502226E-03 0.298543E-03 -0.656476E-02 + Hartree pot. SCF incomplete : -0.360575E-07 -0.131944E-07 0.204694E-05 + Pulay + GGA : 0.390465E-01 0.227480E-01 0.182769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.689233E-04 -0.703726E-04 0.547246E-01 + atom # 57 + Hellmann-Feynman : 0.432431E-01 -0.143959E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102895E-03 0.261860E-03 0.489257E-02 + Hartree pot. SCF incomplete : -0.350139E-06 0.532783E-06 -0.170401E-05 + Pulay + GGA : -0.409549E-01 0.137906E+00 -0.199156E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.218496E-02 -0.579028E-02 -0.423601E-02 + atom # 58 + Hellmann-Feynman : 0.110159E+00 -0.969573E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590731E-03 0.359326E-03 -0.198466E-02 + Hartree pot. SCF incomplete : -0.560464E-06 0.364345E-06 0.578562E-06 + Pulay + GGA : -0.106515E+00 0.927021E-01 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.305291E-02 -0.389551E-02 -0.670413E-01 + atom # 59 + Hellmann-Feynman : -0.608620E-01 -0.490994E-01 -0.607258E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241721E-04 0.112341E-05 0.315632E-04 + Hartree pot. SCF incomplete : 0.586780E-06 0.246504E-05 -0.322723E-05 + Pulay + GGA : 0.608795E-01 0.490197E-01 0.597878E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.422585E-04 -0.761377E-04 -0.909742E-03 + atom # 60 + Hellmann-Feynman : 0.222801E-01 -0.495884E-01 -0.207887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182645E-05 -0.288554E-04 -0.142715E-02 + Hartree pot. SCF incomplete : 0.186894E-06 -0.197373E-06 -0.105887E-05 + Pulay + GGA : -0.221830E-01 0.476683E-01 0.178228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.954653E-04 -0.194923E-02 -0.310875E-01 + atom # 61 + Hellmann-Feynman : 0.602534E-01 -0.450637E-01 -0.702590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138803E-05 0.359755E-05 -0.270211E-03 + Hartree pot. SCF incomplete : -0.150560E-05 -0.749044E-06 0.204968E-05 + Pulay + GGA : -0.583316E-01 0.451519E-01 0.683312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.191894E-02 0.909812E-04 -0.195458E-01 + atom # 62 + Hellmann-Feynman : -0.903905E-01 -0.158255E-01 0.495046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195180E-05 0.874702E-05 0.117587E-03 + Hartree pot. SCF incomplete : -0.100226E-05 -0.197471E-05 -0.170588E-05 + Pulay + GGA : 0.905630E-01 0.155725E-01 -0.497812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.173437E-03 -0.246255E-03 -0.264996E-02 + atom # 63 + Hellmann-Feynman : -0.261862E-02 0.160751E-01 0.444319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167928E-04 0.758906E-05 0.179708E-03 + Hartree pot. SCF incomplete : -0.336698E-06 -0.400441E-06 0.785561E-07 + Pulay + GGA : 0.277244E-02 -0.162591E-01 -0.445770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.136695E-03 -0.176858E-03 -0.127106E-02 + atom # 64 + Hellmann-Feynman : 0.151079E-01 -0.643256E-01 -0.461499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352448E-05 0.762613E-06 -0.116025E-03 + Hartree pot. SCF incomplete : 0.226640E-05 0.133549E-05 -0.216560E-06 + Pulay + GGA : -0.149680E-01 0.641225E-01 0.459415E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.138608E-03 -0.200961E-03 -0.220104E-02 + atom # 65 + Hellmann-Feynman : 0.545782E-01 0.664426E-01 0.799873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292993E-04 0.454592E-04 0.385786E-03 + Hartree pot. SCF incomplete : 0.731086E-07 -0.184423E-07 0.636380E-06 + Pulay + GGA : -0.556303E-01 -0.656191E-01 -0.803737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : -0.108136E-02 0.868940E-03 -0.347755E-02 + atom # 66 + Hellmann-Feynman : 0.456854E-01 -0.410495E-01 -0.477721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.622270E-05 0.129572E-04 -0.216804E-03 + Hartree pot. SCF incomplete : -0.203851E-06 0.830087E-07 0.518040E-06 + Pulay + GGA : -0.455075E-01 0.408794E-01 0.474779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.171461E-03 -0.157051E-03 -0.315888E-02 + atom # 67 + Hellmann-Feynman : -0.897500E-02 -0.119558E+00 0.119442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985387E-05 -0.576785E-05 -0.122464E-03 + Hartree pot. SCF incomplete : -0.110683E-06 0.203971E-06 -0.108379E-05 + Pulay + GGA : 0.894828E-02 0.119488E+00 -0.122684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.366754E-04 -0.755350E-04 -0.336538E-02 + atom # 68 + Hellmann-Feynman : -0.239616E+00 0.311531E+00 -0.145595E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270366E-03 0.187516E-02 0.430784E-02 + Hartree pot. SCF incomplete : -0.201611E-06 0.529246E-06 -0.424866E-06 + Pulay + GGA : 0.240993E+00 -0.317221E+00 0.146378E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.164697E-02 -0.381475E-02 0.826021E-01 + atom # 69 + Hellmann-Feynman : -0.113268E+00 0.154679E+00 0.258440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.309162E-06 -0.184232E-04 0.181123E-02 + Hartree pot. SCF incomplete : 0.285189E-06 0.128725E-06 -0.211383E-05 + Pulay + GGA : 0.113182E+00 -0.154164E+00 -0.268997E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.855346E-04 0.496168E-03 -0.874797E-02 + atom # 70 + Hellmann-Feynman : -0.738702E-01 0.739282E-01 -0.211547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115042E-02 0.387570E-03 -0.694132E-02 + Hartree pot. SCF incomplete : -0.143159E-06 0.325298E-06 0.204820E-05 + Pulay + GGA : 0.705000E-01 -0.729937E-01 0.217736E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.221987E-02 0.132232E-02 0.549545E-01 + atom # 71 + Hellmann-Feynman : 0.108763E+00 -0.626183E-01 0.197303E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104012E-03 0.410472E-04 0.458782E-02 + Hartree pot. SCF incomplete : -0.404746E-06 0.237131E-06 -0.266704E-05 + Pulay + GGA : -0.106211E+00 0.611426E-01 -0.198387E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.244703E-02 -0.143444E-02 -0.625086E-02 + atom # 72 + Hellmann-Feynman : 0.110405E+00 -0.636711E-01 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597924E-03 0.304297E-03 -0.952528E-03 + Hartree pot. SCF incomplete : 0.362650E-06 -0.206596E-06 0.383012E-05 + Pulay + GGA : -0.104967E+00 0.605246E-01 -0.144833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.484103E-02 -0.284239E-02 -0.610307E-01 + atom # 73 + Hellmann-Feynman : 0.140622E+00 -0.812187E-01 -0.592924E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350856E-04 -0.195940E-04 -0.809174E-05 + Hartree pot. SCF incomplete : 0.957390E-06 -0.559849E-06 -0.264885E-05 + Pulay + GGA : -0.140604E+00 0.812083E-01 0.498609E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.537686E-04 -0.305472E-04 -0.953890E-03 + atom # 74 + Hellmann-Feynman : 0.147290E-01 -0.754841E-01 -0.183532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141403E-04 -0.144208E-04 -0.144349E-02 + Hartree pot. SCF incomplete : -0.163159E-07 0.327114E-06 -0.112909E-05 + Pulay + GGA : -0.133273E-01 0.722348E-01 0.152601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.141589E-02 -0.326334E-02 -0.323757E-01 + atom # 75 + Hellmann-Feynman : 0.292075E-02 -0.174792E-02 -0.675401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176886E-04 -0.102115E-04 -0.284025E-03 + Hartree pot. SCF incomplete : 0.978204E-07 -0.517625E-07 0.671811E-06 + Pulay + GGA : -0.197994E-02 0.117230E-02 0.654922E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.958597E-03 -0.585880E-03 -0.207625E-01 + atom # 76 + Hellmann-Feynman : 0.116324E-01 -0.671847E-02 0.533175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116146E-04 -0.607597E-05 0.118538E-03 + Hartree pot. SCF incomplete : -0.643614E-06 0.375597E-06 -0.355112E-06 + Pulay + GGA : -0.115026E-01 0.664717E-02 -0.536398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.140759E-03 -0.769943E-04 -0.310506E-02 + atom # 77 + Hellmann-Feynman : 0.317399E-02 -0.334061E-01 0.486137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306976E-05 -0.744701E-06 0.211502E-03 + Hartree pot. SCF incomplete : -0.119508E-05 0.133557E-05 -0.101072E-05 + Pulay + GGA : -0.316862E-02 0.332604E-01 -0.487878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.110410E-05 -0.145087E-03 -0.153033E-02 + atom # 78 + Hellmann-Feynman : -0.400497E-01 0.231459E-01 -0.510208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.805278E-05 0.492817E-05 -0.130330E-03 + Hartree pot. SCF incomplete : 0.105140E-05 -0.625779E-06 -0.239088E-05 + Pulay + GGA : 0.402032E-01 -0.232321E-01 0.507592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.146484E-03 -0.819306E-04 -0.274898E-02 + atom # 79 + Hellmann-Feynman : 0.178218E+00 -0.103000E+00 0.689264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209384E-04 0.169036E-04 0.372461E-03 + Hartree pot. SCF incomplete : -0.174979E-06 0.104499E-06 0.192657E-06 + Pulay + GGA : -0.178794E+00 0.103278E+00 -0.693274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : -0.596859E-03 0.295253E-03 -0.363729E-02 + atom # 80 + Hellmann-Feynman : -0.143518E-01 0.608269E-01 -0.498302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118049E-04 0.309573E-04 -0.227169E-03 + Hartree pot. SCF incomplete : 0.796315E-06 0.361740E-06 0.140871E-05 + Pulay + GGA : 0.144795E-01 -0.610644E-01 0.494195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.140316E-03 -0.206210E-03 -0.433256E-02 + atom # 81 + Hellmann-Feynman : -0.630772E-01 0.364381E-01 0.674636E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236974E-04 0.147860E-04 -0.149705E-03 + Hartree pot. SCF incomplete : 0.434717E-07 -0.241783E-07 -0.148874E-05 + Pulay + GGA : 0.632686E-01 -0.365758E-01 -0.718941E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.167777E-03 -0.122936E-03 -0.458161E-02 + atom # 82 + Hellmann-Feynman : -0.449238E+01 0.259346E+01 -0.512692E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109241E-01 -0.627661E-02 0.164241E-01 + Hartree pot. SCF incomplete : 0.328986E-06 -0.177606E-06 -0.375972E-05 + Pulay + GGA : 0.447031E+01 -0.258074E+01 0.523390E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.111453E-01 0.644241E-02 0.123401E+00 + atom # 83 + Hellmann-Feynman : 0.198106E+00 -0.203808E+00 0.281302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164749E-03 0.605152E-04 0.208607E-02 + Hartree pot. SCF incomplete : 0.168916E-06 0.216997E-07 -0.141264E-05 + Pulay + GGA : -0.200702E+00 0.206066E+00 -0.285281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.243088E-02 0.231812E-02 -0.189428E-02 + atom # 84 + Hellmann-Feynman : -0.818887E+00 0.472637E+00 -0.121216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421515E-03 -0.219896E-03 -0.451077E-02 + Hartree pot. SCF incomplete : 0.530086E-07 -0.236030E-07 0.175545E-05 + Pulay + GGA : 0.814350E+00 -0.470095E+00 0.127712E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.411509E-02 0.232264E-02 0.604479E-01 + atom # 85 + Hellmann-Feynman : 0.144089E+00 0.832924E-01 0.195682E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321921E-03 -0.204687E-03 0.485348E-02 + Hartree pot. SCF incomplete : -0.279769E-06 -0.895810E-07 -0.225748E-05 + Pulay + GGA : -0.137814E+00 -0.796738E-01 -0.196808E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.595273E-02 0.341384E-02 -0.640732E-02 + atom # 86 + Hellmann-Feynman : 0.159135E+00 -0.232862E-01 0.144639E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707918E-03 -0.196900E-03 -0.122570E-02 + Hartree pot. SCF incomplete : 0.471545E-07 0.128295E-06 0.338613E-05 + Pulay + GGA : -0.152221E+00 0.227236E-01 -0.145250E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.620648E-02 -0.759318E-03 -0.623275E-01 + atom # 87 + Hellmann-Feynman : -0.175964E-01 -0.101624E-01 -0.429752E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275668E-04 0.163779E-04 0.250206E-04 + Hartree pot. SCF incomplete : -0.397225E-05 -0.117565E-05 -0.461270E-05 + Pulay + GGA : 0.176928E-01 0.102175E-01 0.419991E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.120046E-03 0.703273E-04 -0.955751E-03 + atom # 88 + Hellmann-Feynman : 0.726924E-01 0.249612E-01 -0.183613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194446E-04 -0.523770E-05 -0.144364E-02 + Hartree pot. SCF incomplete : -0.288496E-06 -0.150955E-06 -0.113013E-05 + Pulay + GGA : -0.692166E-01 -0.246139E-01 0.152679E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.349501E-02 0.341941E-03 -0.323786E-01 + atom # 89 + Hellmann-Feynman : 0.570945E-01 -0.162919E-01 -0.679369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268963E-04 0.122025E-04 -0.282860E-03 + Hartree pot. SCF incomplete : 0.124338E-06 0.974848E-06 0.252890E-05 + Pulay + GGA : -0.553111E-01 0.155004E-01 0.661559E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.181038E-02 -0.778399E-03 -0.180904E-01 + atom # 90 + Hellmann-Feynman : -0.851819E-01 -0.492211E-01 0.509073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904404E-05 0.514486E-05 0.125946E-03 + Hartree pot. SCF incomplete : 0.160251E-05 0.777631E-06 -0.321639E-05 + Pulay + GGA : 0.854134E-01 0.493576E-01 -0.511858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.242085E-03 0.142444E-03 -0.266243E-02 + atom # 91 + Hellmann-Feynman : 0.304801E-01 0.139632E-01 0.486149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.591860E-08 0.395977E-05 0.211357E-03 + Hartree pot. SCF incomplete : -0.175547E-05 0.196042E-06 -0.102037E-05 + Pulay + GGA : -0.303502E-01 -0.138977E-01 -0.487891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.128176E-03 0.696191E-04 -0.153113E-02 + atom # 92 + Hellmann-Feynman : -0.146638E-01 -0.740857E-01 -0.488465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718535E-05 0.902575E-05 -0.115413E-03 + Hartree pot. SCF incomplete : -0.335637E-05 -0.207171E-05 0.269468E-05 + Pulay + GGA : 0.149714E-01 0.741512E-01 0.486255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.297076E-03 0.724659E-04 -0.232317E-02 + atom # 93 + Hellmann-Feynman : 0.462321E-01 0.265051E-01 0.820400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195679E-04 -0.141152E-04 0.290354E-03 + Hartree pot. SCF incomplete : 0.610236E-06 0.446871E-06 0.758863E-06 + Pulay + GGA : -0.470168E-01 -0.268973E-01 -0.824868E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : -0.803646E-03 -0.405884E-03 -0.417678E-02 + atom # 94 + Hellmann-Feynman : -0.598450E-01 -0.179671E-01 -0.498266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191844E-04 -0.255729E-04 -0.228628E-03 + Hartree pot. SCF incomplete : 0.924317E-07 -0.867750E-06 0.140558E-05 + Pulay + GGA : 0.601085E-01 0.179761E-01 0.494146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.244377E-03 -0.173635E-04 -0.434700E-02 + atom # 95 + Hellmann-Feynman : -0.596056E-03 -0.344596E-01 0.153689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863300E-05 -0.430582E-05 -0.169789E-03 + Hartree pot. SCF incomplete : 0.263711E-06 0.289137E-06 -0.845670E-06 + Pulay + GGA : 0.468650E-03 0.344942E-01 -0.157708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.118509E-03 0.305391E-04 -0.418909E-02 + atom # 96 + Hellmann-Feynman : -0.999773E+00 -0.576537E+00 -0.137532E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.482761E-02 -0.273430E-02 0.605278E-02 + Hartree pot. SCF incomplete : 0.205285E-05 0.127554E-05 -0.235011E-05 + Pulay + GGA : 0.102134E+01 0.588885E+00 0.138181E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.167374E-01 0.961587E-02 0.708830E-01 + atom # 97 + Hellmann-Feynman : 0.275579E+00 -0.697570E-01 0.281636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375360E-04 -0.169840E-03 0.208000E-02 + Hartree pot. SCF incomplete : 0.645315E-07 -0.150313E-06 -0.141040E-05 + Pulay + GGA : -0.278850E+00 0.708159E-01 -0.285617E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.323304E-02 0.888983E-03 -0.190279E-02 + atom # 98 + Hellmann-Feynman : -0.252791E+00 -0.308339E-01 -0.199855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566011E-03 -0.160211E-02 -0.843918E-02 + Hartree pot. SCF incomplete : -0.273084E-06 0.312870E-06 0.133657E-05 + Pulay + GGA : 0.255736E+00 0.332445E-01 0.205720E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.237933E-02 0.808762E-03 0.502103E-01 + atom # 99 + Hellmann-Feynman : 0.103126E+00 0.109690E+00 0.198241E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191904E-03 -0.248405E-03 0.489244E-02 + Hartree pot. SCF incomplete : 0.111424E-06 -0.239026E-06 -0.184881E-05 + Pulay + GGA : -0.990334E-01 -0.104686E+00 -0.199154E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.390048E-02 0.475483E-02 -0.423471E-02 + atom # 100 + Hellmann-Feynman : 0.593111E-01 0.149626E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.488988E-03 -0.575542E-03 -0.122575E-02 + Hartree pot. SCF incomplete : 0.109863E-07 -0.191289E-07 0.337330E-05 + Pulay + GGA : -0.563423E-01 -0.143352E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.247986E-02 0.569804E-02 -0.623330E-01 + atom # 101 + Hellmann-Feynman : 0.729267E-01 -0.280962E-01 -0.607703E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123142E-04 0.213392E-04 0.315194E-04 + Hartree pot. SCF incomplete : -0.668046E-06 -0.192755E-05 -0.236823E-05 + Pulay + GGA : -0.728690E-01 0.281521E-01 0.598305E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.447293E-04 0.753296E-04 -0.910682E-03 + atom # 102 + Hellmann-Feynman : 0.579587E-01 0.504623E-01 -0.183592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531413E-05 0.191862E-04 -0.144363E-02 + Hartree pot. SCF incomplete : -0.514747E-06 -0.205138E-06 -0.107934E-05 + Pulay + GGA : -0.558837E-01 -0.476890E-01 0.152659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.207987E-02 0.279221E-02 -0.323777E-01 + atom # 103 + Hellmann-Feynman : 0.144746E-01 0.575759E-01 -0.679398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240058E-04 0.171516E-04 -0.282993E-03 + Hartree pot. SCF incomplete : 0.131753E-05 -0.925788E-06 0.306018E-05 + Pulay + GGA : -0.142410E-01 -0.556839E-01 0.661584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.258896E-03 0.190821E-02 -0.180937E-01 + atom # 104 + Hellmann-Feynman : 0.589054E-01 -0.703050E-01 0.495055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754168E-05 -0.220297E-05 0.116522E-03 + Hartree pot. SCF incomplete : 0.194805E-05 0.321605E-06 -0.209961E-05 + Pulay + GGA : -0.587739E-01 0.705878E-01 -0.497822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.125989E-03 0.280909E-03 -0.265207E-02 + atom # 105 + Hellmann-Feynman : 0.273699E-01 0.194081E-01 0.486153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296420E-05 -0.159642E-05 0.211218E-03 + Hartree pot. SCF incomplete : 0.971776E-07 -0.116497E-05 -0.841980E-06 + Pulay + GGA : -0.272479E-01 -0.193303E-01 -0.487896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.125083E-03 0.750697E-04 -0.153248E-02 + atom # 106 + Hellmann-Feynman : -0.714978E-01 0.243271E-01 -0.488414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420996E-05 -0.114082E-04 -0.115396E-03 + Hartree pot. SCF incomplete : -0.460791E-05 -0.184629E-05 0.161116E-05 + Pulay + GGA : 0.717095E-01 -0.240925E-01 0.486205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.211339E-03 0.221412E-03 -0.232275E-02 + atom # 107 + Hellmann-Feynman : -0.848999E-01 0.140372E-01 0.799932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205705E-04 -0.418039E-04 0.386318E-03 + Hartree pot. SCF incomplete : 0.480908E-07 0.737620E-08 0.999635E-06 + Pulay + GGA : 0.846495E-01 -0.153121E-01 -0.803812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.270896E-03 -0.131671E-02 -0.349235E-02 + atom # 108 + Hellmann-Feynman : -0.454449E-01 -0.428098E-01 -0.498226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311534E-04 -0.485636E-05 -0.228757E-03 + Hartree pot. SCF incomplete : -0.346882E-06 -0.135547E-06 0.140176E-05 + Pulay + GGA : 0.455776E-01 0.430489E-01 0.494112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.101189E-03 0.234072E-03 -0.434076E-02 + atom # 109 + Hellmann-Feynman : -0.301267E-01 0.166907E-01 0.153732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348600E-05 0.651960E-05 -0.169471E-03 + Hartree pot. SCF incomplete : 0.165940E-06 0.363759E-06 -0.565752E-06 + Pulay + GGA : 0.300621E-01 -0.167784E-01 -0.157735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.608694E-04 -0.807625E-04 -0.417289E-02 + atom # 110 + Hellmann-Feynman : -0.150619E+00 -0.363531E+00 -0.145608E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170267E-02 -0.684712E-03 0.434536E-02 + Hartree pot. SCF incomplete : 0.947131E-07 0.300093E-07 -0.261747E-06 + Pulay + GGA : 0.154889E+00 0.367773E+00 0.146389E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.256683E-02 0.355729E-02 0.824430E-01 + atom # 111 + Hellmann-Feynman : 0.776189E-01 0.273037E+00 0.281685E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127454E-03 0.117816E-03 0.209198E-02 + Hartree pot. SCF incomplete : -0.665019E-07 -0.692564E-08 -0.173060E-05 + Pulay + GGA : -0.783521E-01 -0.276340E+00 -0.285708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.860761E-03 -0.318490E-02 -0.193271E-02 + atom # 112 + Hellmann-Feynman : -0.152941E+00 -0.203788E+00 -0.199900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168258E-02 0.318147E-03 -0.844841E-02 + Hartree pot. SCF incomplete : -0.455738E-07 -0.385943E-06 0.112523E-05 + Pulay + GGA : 0.156531E+00 0.205090E+00 0.205770E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.190744E-02 0.161981E-02 0.502520E-01 + atom # 113 + Hellmann-Feynman : -0.149863E-04 0.192795E+00 0.187464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561250E-08 -0.298996E-03 0.539444E-02 + Hartree pot. SCF incomplete : 0.344601E-06 -0.783265E-06 0.191971E-05 + Pulay + GGA : 0.134453E-04 -0.186129E+00 -0.188458E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.120195E-05 0.636625E-02 -0.454474E-02 + atom # 114 + Hellmann-Feynman : 0.290782E-01 0.144045E+00 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.513305E-04 -0.752487E-03 -0.198460E-02 + Hartree pot. SCF incomplete : -0.190704E-06 -0.725577E-06 0.927150E-06 + Pulay + GGA : -0.272172E-01 -0.138759E+00 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.180940E-02 0.453303E-02 -0.670384E-01 + atom # 115 + Hellmann-Feynman : 0.344359E-05 0.323302E-01 -0.107069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.476063E-08 -0.129132E-04 0.410599E-04 + Hartree pot. SCF incomplete : -0.101373E-06 0.152900E-06 -0.128314E-05 + Pulay + GGA : -0.327677E-05 -0.323542E-01 0.106130E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.701976E-07 -0.368299E-04 -0.898502E-03 + atom # 116 + Hellmann-Feynman : -0.231370E-04 0.132666E+00 -0.209889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355649E-08 0.253167E-05 -0.144471E-02 + Hartree pot. SCF incomplete : -0.343525E-06 -0.720965E-07 -0.160300E-05 + Pulay + GGA : 0.220126E-04 -0.128662E+00 0.179084E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.146442E-05 0.400564E-02 -0.322514E-01 + atom # 117 + Hellmann-Feynman : 0.892908E-02 0.747282E-01 -0.702539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227555E-05 -0.300490E-05 -0.270363E-03 + Hartree pot. SCF incomplete : 0.118396E-05 -0.368014E-06 0.192940E-05 + Pulay + GGA : -0.999337E-02 -0.731549E-01 0.683264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.106537E-02 0.156984E-02 -0.195431E-01 + atom # 118 + Hellmann-Feynman : -0.615572E-05 0.786991E-01 0.558909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440803E-08 -0.916410E-05 0.980027E-04 + Hartree pot. SCF incomplete : -0.382186E-06 -0.420737E-06 -0.670111E-06 + Pulay + GGA : 0.645483E-05 -0.783299E-01 -0.561381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.874829E-07 0.359557E-03 -0.237478E-02 + atom # 119 + Hellmann-Feynman : -0.647632E-05 -0.569509E-02 0.448150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208691E-07 -0.519381E-05 0.210412E-03 + Hartree pot. SCF incomplete : 0.143451E-05 -0.303839E-06 -0.103021E-05 + Pulay + GGA : 0.627759E-05 0.587389E-02 -0.449658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.121492E-05 0.173297E-03 -0.129918E-02 + atom # 120 + Hellmann-Feynman : 0.481943E-01 0.452586E-01 -0.461487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138339E-05 -0.353790E-05 -0.116224E-03 + Hartree pot. SCF incomplete : -0.205259E-06 0.115764E-05 -0.526286E-06 + Pulay + GGA : -0.480928E-01 -0.450283E-01 0.459405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.102682E-03 0.227924E-03 -0.219868E-02 + atom # 121 + Hellmann-Feynman : 0.602214E-06 -0.119516E+00 0.721759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238317E-08 -0.671441E-04 0.368090E-03 + Hartree pot. SCF incomplete : -0.147154E-06 0.318818E-07 0.308615E-06 + Pulay + GGA : -0.311221E-05 0.118037E+00 -0.725236E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.265953E-05 -0.154539E-02 -0.310850E-02 + atom # 122 + Hellmann-Feynman : -0.308326E-05 0.186567E-01 -0.487245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587489E-08 -0.205096E-04 -0.232221E-03 + Hartree pot. SCF incomplete : -0.600113E-06 0.498121E-06 0.116796E-05 + Pulay + GGA : 0.267442E-05 -0.180309E-01 0.483857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.100308E-05 0.605816E-03 -0.361847E-02 + atom # 123 + Hellmann-Feynman : 0.108084E+00 0.519845E-01 0.119478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109472E-04 -0.375911E-05 -0.122136E-03 + Hartree pot. SCF incomplete : 0.265777E-06 -0.240024E-06 -0.121959E-05 + Pulay + GGA : -0.108032E+00 -0.519353E-01 -0.122724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.636907E-04 0.451658E-04 -0.336968E-02 + atom # 124 + Hellmann-Feynman : -0.322153E-04 -0.416367E-01 -0.141543E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.613341E-06 0.583428E-04 0.668104E-02 + Hartree pot. SCF incomplete : -0.461901E-07 -0.112214E-05 -0.748225E-06 + Pulay + GGA : 0.174818E-04 0.393466E-01 0.142322E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.153931E-04 -0.223287E-02 0.845399E-01 + atom # 125 + Hellmann-Feynman : 0.158382E-04 -0.118525E+00 0.384509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112727E-06 -0.174457E-03 0.212847E-02 + Hartree pot. SCF incomplete : -0.134995E-06 0.669342E-06 -0.228661E-05 + Pulay + GGA : -0.161583E-04 0.113866E+00 -0.389585E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.567766E-06 -0.483218E-02 -0.294973E-02 + atom # 126 + Hellmann-Feynman : -0.271556E-01 -0.101181E+00 -0.211567E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893689E-03 0.834237E-03 -0.692806E-02 + Hartree pot. SCF incomplete : -0.186179E-06 -0.532231E-06 0.194248E-05 + Pulay + GGA : 0.280570E-01 0.977645E-01 0.217761E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.747599E-05 -0.258267E-02 0.550168E-01 + atom # 127 + Hellmann-Feynman : 0.152626E-01 0.893208E-02 0.193556E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148068E-05 -0.180081E-04 0.554688E-02 + Hartree pot. SCF incomplete : 0.599896E-06 0.190549E-06 0.244669E-05 + Pulay + GGA : -0.145940E-01 -0.855057E-02 -0.194224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.670718E-03 0.363698E-03 -0.113458E-02 + atom # 128 + Hellmann-Feynman : 0.667808E-05 0.232885E+00 0.141935E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.883198E-08 -0.215959E-03 -0.347522E-02 + Hartree pot. SCF incomplete : -0.499034E-07 0.654282E-06 -0.546059E-06 + Pulay + GGA : -0.673028E-05 -0.225641E+00 -0.142633E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.932726E-07 0.702837E-02 -0.732877E-01 + atom # 129 + Hellmann-Feynman : -0.180052E+00 -0.103920E+00 -0.105003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294758E-04 -0.163761E-04 0.546694E-04 + Hartree pot. SCF incomplete : -0.241079E-05 -0.717969E-06 -0.170543E-05 + Pulay + GGA : 0.180016E+00 0.103898E+00 0.103886E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.680346E-04 -0.392223E-04 -0.106313E-02 + atom # 130 + Hellmann-Feynman : 0.486702E-01 0.559218E-01 -0.153415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323397E-05 0.577571E-05 -0.143979E-02 + Hartree pot. SCF incomplete : 0.383497E-06 -0.276423E-07 -0.161844E-05 + Pulay + GGA : -0.464132E-01 -0.545273E-01 0.127496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.225418E-02 0.140030E-02 -0.273605E-01 + atom # 131 + Hellmann-Feynman : 0.112939E-04 -0.386379E-01 -0.763809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378449E-08 0.210878E-05 -0.278570E-03 + Hartree pot. SCF incomplete : -0.427410E-06 0.111081E-06 0.414459E-06 + Pulay + GGA : -0.971749E-05 0.388796E-01 0.746551E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.114520E-05 0.243926E-03 -0.175359E-01 + atom # 132 + Hellmann-Feynman : -0.869858E-01 -0.502096E-01 0.517226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646671E-05 -0.271182E-05 0.121699E-03 + Hartree pot. SCF incomplete : -0.207796E-05 -0.783374E-06 0.900954E-07 + Pulay + GGA : 0.870029E-01 0.502197E-01 -0.519521E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : 0.847173E-05 0.661488E-05 -0.217270E-02 + atom # 133 + Hellmann-Feynman : 0.118380E-01 0.175821E-02 0.454816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714103E-05 0.692620E-05 0.215376E-03 + Hartree pot. SCF incomplete : -0.135042E-05 -0.482859E-06 -0.102103E-05 + Pulay + GGA : -0.118533E-01 -0.171432E-02 -0.456358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.950212E-05 0.503310E-04 -0.132823E-02 + atom # 134 + Hellmann-Feynman : 0.438173E-05 -0.132162E+00 -0.437245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.464323E-08 0.437554E-05 -0.100248E-03 + Hartree pot. SCF incomplete : 0.876698E-06 -0.146524E-05 -0.778915E-06 + Pulay + GGA : -0.597098E-05 0.132274E+00 0.434866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.707909E-06 0.115083E-03 -0.248032E-02 + atom # 135 + Hellmann-Feynman : -0.221613E-01 -0.128490E-01 0.675426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297633E-05 0.447133E-06 0.340109E-03 + Hartree pot. SCF incomplete : 0.115531E-06 0.257279E-06 -0.630942E-07 + Pulay + GGA : 0.219545E-01 0.127446E-01 -0.680648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.209668E-03 -0.103699E-03 -0.488228E-02 + atom # 136 + Hellmann-Feynman : -0.777722E-01 0.555810E-01 -0.521703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943506E-05 0.141880E-04 -0.244937E-03 + Hartree pot. SCF incomplete : 0.234744E-06 0.274996E-06 0.105843E-05 + Pulay + GGA : 0.776748E-01 -0.555615E-01 0.518657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.876579E-04 0.339598E-04 -0.328898E-02 + atom # 137 + Hellmann-Feynman : 0.152109E-04 -0.188769E+00 0.159935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.673751E-08 -0.202919E-04 -0.121633E-03 + Hartree pot. SCF incomplete : 0.355789E-06 0.215643E-06 -0.166948E-05 + Pulay + GGA : -0.182362E-04 0.188373E+00 -0.163487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.266282E-05 -0.416639E-03 -0.367520E-02 + atom # 138 + Hellmann-Feynman : -0.105371E-01 -0.622552E-02 -0.143492E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.957489E-04 0.972613E-04 0.548201E-02 + Hartree pot. SCF incomplete : 0.147107E-06 -0.102369E-06 -0.262263E-06 + Pulay + GGA : 0.104541E-01 0.617396E-02 0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.129191E-04 0.455982E-04 0.847541E-01 + atom # 139 + Hellmann-Feynman : 0.381332E-01 -0.106092E+00 0.248460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.642358E-04 -0.915682E-04 0.208043E-02 + Hartree pot. SCF incomplete : -0.286160E-06 -0.925489E-07 -0.204524E-05 + Pulay + GGA : -0.381872E-01 0.105077E+00 -0.257469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.988128E-05 -0.110650E-02 -0.693109E-02 + atom # 140 + Hellmann-Feynman : 0.816980E-04 -0.705829E-01 -0.187517E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593787E-06 -0.324018E-04 -0.644579E-02 + Hartree pot. SCF incomplete : -0.512615E-07 0.515439E-06 0.178574E-05 + Pulay + GGA : -0.342043E-04 0.696628E-01 0.193640E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.480363E-04 -0.951993E-03 0.547822E-01 + atom # 141 + Hellmann-Feynman : 0.166791E+00 -0.961336E-01 0.187464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242906E-03 0.121402E-03 0.539442E-02 + Hartree pot. SCF incomplete : -0.863371E-06 0.498225E-06 0.199384E-05 + Pulay + GGA : -0.161017E+00 0.927971E-01 -0.188458E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.553064E-02 -0.321467E-02 -0.454327E-02 + atom # 142 + Hellmann-Feynman : 0.201464E+00 -0.116255E+00 0.141934E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151754E-03 0.465208E-04 -0.347536E-02 + Hartree pot. SCF incomplete : 0.640440E-06 -0.379294E-06 -0.512428E-06 + Pulay + GGA : -0.195197E+00 0.112629E+00 -0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.611567E-02 -0.357905E-02 -0.732949E-01 + atom # 143 + Hellmann-Feynman : 0.280541E-01 -0.161871E-01 -0.107077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118777E-04 0.766053E-05 0.408607E-04 + Hartree pot. SCF incomplete : -0.243473E-06 0.144046E-06 -0.306113E-06 + Pulay + GGA : -0.280727E-01 0.161983E-01 0.106138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.306925E-04 0.190099E-04 -0.897753E-03 + atom # 144 + Hellmann-Feynman : 0.728026E-01 0.142231E-01 -0.153397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350071E-05 -0.580557E-05 -0.143971E-02 + Hartree pot. SCF incomplete : 0.159750E-06 -0.143664E-06 -0.191428E-05 + Pulay + GGA : -0.704262E-01 -0.130263E-01 0.127479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.238009E-02 0.119079E-02 -0.273602E-01 + atom # 145 + Hellmann-Feynman : -0.334961E-01 0.193113E-01 -0.763841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181877E-05 -0.993671E-06 -0.278546E-03 + Hartree pot. SCF incomplete : 0.218584E-06 -0.121786E-06 0.879546E-06 + Pulay + GGA : 0.337331E-01 -0.194798E-01 0.746583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.239094E-03 -0.169603E-03 -0.175365E-01 + atom # 146 + Hellmann-Feynman : 0.682339E-01 -0.393254E-01 0.558889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.835610E-05 0.488133E-05 0.980778E-04 + Hartree pot. SCF incomplete : 0.525410E-06 -0.293205E-06 -0.132723E-05 + Pulay + GGA : -0.679224E-01 0.391462E-01 -0.561359E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.303698E-03 -0.174573E-03 -0.237289E-02 + atom # 147 + Hellmann-Feynman : 0.747447E-02 0.941836E-02 0.454833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904356E-05 0.363198E-05 0.215233E-03 + Hartree pot. SCF incomplete : 0.192590E-05 0.171771E-05 -0.805264E-06 + Pulay + GGA : -0.744912E-02 -0.945752E-02 -0.456377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.363157E-04 -0.338084E-04 -0.132959E-02 + atom # 148 + Hellmann-Feynman : -0.114513E+00 0.661443E-01 -0.437257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351643E-05 -0.214449E-05 -0.100139E-03 + Hartree pot. SCF incomplete : -0.213598E-05 0.123230E-05 -0.975882E-06 + Pulay + GGA : 0.114612E+00 -0.661999E-01 0.434875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : 0.100201E-03 -0.565503E-04 -0.248306E-02 + atom # 149 + Hellmann-Feynman : -0.103511E+00 0.597385E-01 0.721792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.620538E-04 0.356634E-04 0.365183E-03 + Hartree pot. SCF incomplete : 0.273940E-06 -0.156159E-06 0.233521E-06 + Pulay + GGA : 0.102198E+00 -0.590022E-01 -0.725279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.137451E-02 0.771852E-03 -0.312207E-02 + atom # 150 + Hellmann-Feynman : 0.925936E-02 -0.950346E-01 -0.521748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164533E-04 0.163229E-05 -0.245674E-03 + Hartree pot. SCF incomplete : 0.112659E-07 -0.134157E-06 0.104478E-05 + Pulay + GGA : -0.931321E-02 0.949538E-01 0.518705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.373836E-04 -0.792609E-04 -0.328695E-02 + atom # 151 + Hellmann-Feynman : -0.163491E+00 0.944830E-01 0.159956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185160E-04 0.104614E-04 -0.122460E-03 + Hartree pot. SCF incomplete : 0.123142E-06 -0.733238E-07 -0.144120E-05 + Pulay + GGA : 0.163128E+00 -0.942846E-01 -0.163517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.381207E-03 0.208760E-03 -0.368550E-02 + atom # 152 + Hellmann-Feynman : -0.357497E-01 0.204867E-01 -0.141544E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874638E-05 0.323106E-04 0.667930E-02 + Hartree pot. SCF incomplete : -0.934634E-06 0.542872E-06 -0.611314E-06 + Pulay + GGA : 0.337650E-01 -0.193451E-01 0.142323E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.197687E-02 0.117447E-02 0.845631E-01 + atom # 153 + Hellmann-Feynman : -0.727814E-01 0.859279E-01 0.248531E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489359E-04 0.103333E-03 0.207894E-02 + Hartree pot. SCF incomplete : -0.170812E-06 -0.225182E-06 -0.188197E-05 + Pulay + GGA : 0.718360E-01 -0.854506E-01 -0.257554E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.994557E-03 0.580422E-03 -0.694613E-02 + atom # 154 + Hellmann-Feynman : -0.608725E-01 0.349979E-01 -0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423573E-04 0.410724E-04 -0.644651E-02 + Hartree pot. SCF incomplete : 0.379768E-06 -0.227904E-06 0.175276E-05 + Pulay + GGA : 0.601479E-01 -0.345771E-01 0.193647E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.766659E-03 0.461730E-03 0.547656E-01 + atom # 155 + Hellmann-Feynman : 0.146422E+00 0.347305E-01 0.198237E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294670E-03 -0.701880E-04 0.489268E-02 + Hartree pot. SCF incomplete : -0.632230E-06 0.425554E-07 -0.169922E-05 + Pulay + GGA : -0.140040E+00 -0.336919E-01 -0.199149E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.608694E-02 0.968470E-03 -0.423644E-02 + atom # 156 + Hellmann-Feynman : 0.139208E+00 -0.467689E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.642075E-03 0.270389E-03 -0.198481E-02 + Hartree pot. SCF incomplete : -0.598087E-06 0.300667E-06 0.575565E-06 + Pulay + GGA : -0.133704E+00 0.457340E-01 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.486149E-02 -0.764249E-03 -0.670397E-01 + atom # 157 + Hellmann-Feynman : 0.120858E-01 0.772282E-01 -0.607082E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117636E-04 -0.205501E-04 0.313390E-04 + Hartree pot. SCF incomplete : -0.185787E-05 -0.170325E-05 -0.318977E-05 + Pulay + GGA : -0.120072E-01 -0.772033E-01 0.597702E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.885474E-04 0.264610E-05 -0.909776E-03 + atom # 158 + Hellmann-Feynman : 0.114826E+00 -0.663318E-01 -0.209866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231465E-05 -0.143809E-05 -0.144456E-02 + Hartree pot. SCF incomplete : -0.248772E-06 0.143261E-06 -0.200272E-05 + Pulay + GGA : -0.111322E+00 0.642655E-01 0.179064E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.350595E-02 -0.206760E-02 -0.322491E-01 + atom # 159 + Hellmann-Feynman : 0.692145E-01 -0.297111E-01 -0.702518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365968E-05 -0.388303E-06 -0.270158E-03 + Hartree pot. SCF incomplete : -0.115357E-06 0.166904E-05 0.204075E-05 + Pulay + GGA : -0.683565E-01 0.279542E-01 0.683245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.854239E-03 -0.175557E-02 -0.195406E-01 + atom # 160 + Hellmann-Feynman : -0.314876E-01 0.861953E-01 0.495078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.571593E-05 -0.568295E-05 0.116829E-03 + Hartree pot. SCF incomplete : 0.122708E-05 0.185522E-05 -0.170700E-05 + Pulay + GGA : 0.317926E-01 -0.862124E-01 -0.497847E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.300578E-03 -0.210073E-04 -0.265351E-02 + atom # 161 + Hellmann-Feynman : -0.492752E-02 0.281015E-02 0.448117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.483209E-05 0.327355E-05 0.210166E-03 + Hartree pot. SCF incomplete : -0.849736E-07 0.400236E-07 -0.177922E-05 + Pulay + GGA : 0.508017E-02 -0.289801E-02 -0.449623E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.147733E-03 -0.845489E-04 -0.129779E-02 + atom # 162 + Hellmann-Feynman : 0.633116E-01 0.190981E-01 -0.461492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237733E-05 0.273500E-05 -0.116283E-03 + Hartree pot. SCF incomplete : -0.489972E-07 -0.262997E-05 -0.183747E-06 + Pulay + GGA : -0.630652E-01 -0.191154E-01 0.459408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.244008E-03 -0.171371E-04 -0.219992E-02 + atom # 163 + Hellmann-Feynman : -0.301262E-01 -0.806299E-01 0.800010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504352E-04 0.344667E-05 0.381872E-03 + Hartree pot. SCF incomplete : 0.548660E-07 -0.532401E-07 0.630592E-06 + Pulay + GGA : 0.288887E-01 0.810793E-01 -0.803896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : -0.128781E-02 0.452771E-03 -0.350301E-02 + atom # 164 + Hellmann-Feynman : 0.162309E-01 -0.934315E-02 -0.487255E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176957E-04 0.101931E-04 -0.232211E-03 + Hartree pot. SCF incomplete : -0.635678E-07 0.396289E-07 0.204545E-05 + Pulay + GGA : -0.157025E-01 0.903148E-02 0.483866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.510603E-03 -0.301437E-03 -0.361927E-02 + atom # 165 + Hellmann-Feynman : 0.992000E-01 0.675307E-01 0.119447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.855466E-06 0.102917E-04 -0.124043E-03 + Hartree pot. SCF incomplete : -0.236683E-06 -0.624663E-08 -0.108519E-05 + Pulay + GGA : -0.991471E-01 -0.674901E-01 -0.122711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.535498E-04 0.509080E-04 -0.338931E-02 + atom # 166 + Hellmann-Feynman : -0.389838E+00 0.515705E-01 -0.145593E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143087E-02 -0.109842E-02 0.432500E-02 + Hartree pot. SCF incomplete : -0.549394E-06 -0.660709E-07 -0.461520E-06 + Pulay + GGA : 0.395445E+00 -0.498889E-01 0.146376E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.417608E-02 0.583187E-03 0.826198E-01 + atom # 167 + Hellmann-Feynman : -0.102721E+00 0.591456E-01 0.384580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152552E-03 0.879533E-04 0.212114E-02 + Hartree pot. SCF incomplete : 0.486474E-06 -0.280192E-06 -0.193169E-05 + Pulay + GGA : 0.986116E-01 -0.568046E-01 -0.389641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.426107E-02 0.242869E-02 -0.294249E-02 + atom # 168 + Hellmann-Feynman : -0.101189E+00 0.269488E-01 -0.211547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259195E-03 -0.116103E-02 -0.692391E-02 + Hartree pot. SCF incomplete : -0.369307E-06 -0.486178E-07 0.205979E-05 + Pulay + GGA : 0.987125E-01 -0.245113E-01 0.217736E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.221740E-02 0.127637E-02 0.549643E-01 + atom # 169 + Hellmann-Feynman : 0.816703E-01 -0.225358E-01 0.191170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288807E-03 -0.265785E-03 0.524582E-02 + Hartree pot. SCF incomplete : -0.555828E-06 0.221514E-07 -0.141748E-05 + Pulay + GGA : -0.779822E-01 0.226135E-01 -0.192187E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.339866E-02 -0.188090E-03 -0.492198E-02 + atom # 170 + Hellmann-Feynman : 0.167019E+00 0.801550E-02 0.142319E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359339E-03 -0.782666E-04 -0.273390E-02 + Hartree pot. SCF incomplete : 0.289232E-06 0.121416E-06 0.223050E-05 + Pulay + GGA : -0.161479E+00 -0.712714E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.518068E-02 0.810212E-03 -0.734604E-01 + atom # 171 + Hellmann-Feynman : 0.129841E-02 -0.759194E-01 -0.159108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444015E-06 0.106395E-04 0.308122E-04 + Hartree pot. SCF incomplete : -0.379092E-06 -0.109380E-05 -0.317835E-05 + Pulay + GGA : -0.120188E-02 0.760094E-01 0.158334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.965983E-04 0.994531E-04 -0.746350E-03 + atom # 172 + Hellmann-Feynman : 0.541498E-01 0.545603E-02 -0.207888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239645E-04 0.159146E-04 -0.142723E-02 + Hartree pot. SCF incomplete : 0.265120E-06 -0.631045E-07 -0.105959E-05 + Pulay + GGA : -0.524722E-01 -0.464623E-02 0.178228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.170190E-02 0.825646E-03 -0.310878E-01 + atom # 173 + Hellmann-Feynman : -0.326438E-02 -0.296212E-01 -0.671123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421070E-05 0.159430E-06 -0.277279E-03 + Hartree pot. SCF incomplete : -0.428894E-07 -0.500752E-06 -0.124174E-05 + Pulay + GGA : 0.309614E-02 0.283540E-01 0.655596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.164066E-03 -0.126757E-02 -0.158051E-01 + atom # 174 + Hellmann-Feynman : 0.818952E-02 -0.580893E-01 0.427454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.622361E-05 0.426512E-05 0.113207E-03 + Hartree pot. SCF incomplete : -0.577050E-06 0.845607E-06 -0.839333E-06 + Pulay + GGA : -0.797178E-02 0.581723E-01 -0.429309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.210936E-03 0.880889E-04 -0.174203E-02 + atom # 175 + Hellmann-Feynman : -0.151551E-01 -0.578869E-02 0.444323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142370E-04 0.117740E-04 0.179904E-03 + Hartree pot. SCF incomplete : -0.305360E-06 0.693198E-06 0.760126E-07 + Pulay + GGA : 0.153938E-01 0.574658E-02 -0.445775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.224217E-03 -0.296487E-04 -0.127178E-02 + atom # 176 + Hellmann-Feynman : -0.610803E-01 -0.344208E-01 -0.413753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371993E-05 -0.360869E-05 -0.117869E-03 + Hartree pot. SCF incomplete : -0.274052E-06 0.963740E-06 -0.421923E-06 + Pulay + GGA : 0.612074E-01 0.345933E-01 0.411993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.123139E-03 0.169803E-03 -0.187884E-02 + atom # 177 + Hellmann-Feynman : -0.739446E-01 -0.176539E-01 0.765469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353090E-04 -0.884518E-05 0.211388E-03 + Hartree pot. SCF incomplete : 0.222541E-06 0.286763E-06 -0.304718E-06 + Pulay + GGA : 0.739627E-01 0.178006E-01 -0.771335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.535830E-04 0.138192E-03 -0.565448E-02 + atom # 178 + Hellmann-Feynman : 0.585466E-01 -0.190833E-01 -0.477640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126886E-04 -0.216548E-05 -0.218331E-03 + Hartree pot. SCF incomplete : -0.180752E-06 0.133321E-06 0.508692E-06 + Pulay + GGA : -0.583024E-01 0.190298E-01 0.474670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.231308E-03 -0.555373E-04 -0.318747E-02 + atom # 179 + Hellmann-Feynman : -0.302067E-01 -0.202023E-01 0.182742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886394E-05 -0.170819E-04 -0.188931E-03 + Hartree pot. SCF incomplete : 0.342811E-06 0.189565E-06 -0.375103E-06 + Pulay + GGA : 0.301977E-01 0.203173E-01 -0.186441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.120587E-06 0.981238E-04 -0.388818E-02 + atom # 180 + Hellmann-Feynman : -0.100287E+00 -0.576768E-01 -0.142923E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127224E-03 -0.158864E-02 0.893391E-02 + Hartree pot. SCF incomplete : -0.353451E-06 0.175876E-06 -0.718835E-06 + Pulay + GGA : 0.102069E+00 0.593371E-01 0.143671E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.165447E-02 0.718461E-04 0.838003E-01 + atom # 181 + Hellmann-Feynman : -0.190539E+00 0.208073E-01 0.258492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153535E-04 0.113990E-04 0.181242E-02 + Hartree pot. SCF incomplete : 0.344903E-07 -0.310178E-06 -0.210927E-05 + Pulay + GGA : 0.190135E+00 -0.209605E-01 -0.269022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.388784E-03 -0.142036E-03 -0.871990E-02 + atom # 182 + Hellmann-Feynman : 0.171563E-01 -0.186359E-01 -0.190670E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893179E-04 -0.749868E-03 -0.657544E-02 + Hartree pot. SCF incomplete : 0.511317E-06 -0.173534E-06 0.146431E-05 + Pulay + GGA : -0.170006E-01 0.191067E-01 0.196710E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.668581E-04 -0.279242E-03 0.538241E-01 + atom # 183 + Hellmann-Feynman : 0.212039E-01 0.822338E-01 0.191173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.358417E-03 -0.145348E-03 0.524565E-02 + Hartree pot. SCF incomplete : -0.764011E-06 -0.563341E-06 -0.191695E-05 + Pulay + GGA : -0.192889E-01 -0.790818E-01 -0.192189E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.155577E-02 0.300611E-02 -0.492183E-02 + atom # 184 + Hellmann-Feynman : 0.880420E-01 0.509379E-01 0.144702E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432626E-03 -0.290453E-03 -0.223020E-02 + Hartree pot. SCF incomplete : 0.410806E-06 0.455221E-06 0.265750E-05 + Pulay + GGA : -0.839744E-01 -0.485873E-01 -0.145311E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.363536E-02 0.206069E-02 -0.631080E-01 + atom # 185 + Hellmann-Feynman : -0.651303E-01 0.390796E-01 -0.159170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888892E-05 -0.401927E-05 0.309218E-04 + Hartree pot. SCF incomplete : -0.279276E-05 0.736131E-07 -0.436145E-05 + Pulay + GGA : 0.652576E-01 -0.390435E-01 0.158397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.133429E-03 0.321532E-04 -0.746034E-03 + atom # 186 + Hellmann-Feynman : 0.114292E-01 0.656327E-02 -0.156640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261318E-04 0.149355E-04 -0.143006E-02 + Hartree pot. SCF incomplete : 0.617953E-07 -0.341782E-06 -0.177166E-05 + Pulay + GGA : -0.109480E-01 -0.632911E-02 0.130319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.507391E-03 0.248755E-03 -0.277522E-01 + atom # 187 + Hellmann-Feynman : -0.302895E-01 -0.175194E-01 -0.673528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102410E-04 -0.591529E-05 -0.282351E-03 + Hartree pot. SCF incomplete : 0.353050E-06 0.950396E-06 -0.192289E-05 + Pulay + GGA : 0.296955E-01 0.171428E-01 0.654596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.603918E-03 -0.381590E-03 -0.192165E-01 + atom # 188 + Hellmann-Feynman : -0.462197E-01 0.361242E-01 0.427462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102427E-05 -0.841539E-05 0.113448E-03 + Hartree pot. SCF incomplete : 0.152942E-05 -0.128384E-07 -0.128758E-05 + Pulay + GGA : 0.463962E-01 -0.359705E-01 -0.429318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.179044E-03 0.145342E-03 -0.174389E-02 + atom # 189 + Hellmann-Feynman : -0.335881E-01 -0.194251E-01 0.501654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117684E-04 -0.670060E-05 0.202185E-03 + Hartree pot. SCF incomplete : -0.260329E-05 0.654659E-06 0.340911E-06 + Pulay + GGA : 0.337425E-01 0.195124E-01 -0.502945E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.140032E-03 0.811925E-04 -0.108858E-02 + atom # 190 + Hellmann-Feynman : 0.114205E-01 0.654982E-02 -0.387186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144363E-04 -0.884988E-05 -0.107673E-03 + Hartree pot. SCF incomplete : 0.997382E-07 -0.262014E-05 0.386562E-05 + Pulay + GGA : -0.112631E-01 -0.645445E-02 0.385665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.143065E-03 0.839030E-04 -0.162479E-02 + atom # 191 + Hellmann-Feynman : -0.523110E-01 -0.551323E-01 0.765475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100615E-04 0.337996E-04 0.212254E-03 + Hartree pot. SCF incomplete : 0.465632E-06 0.113563E-06 -0.204196E-06 + Pulay + GGA : 0.524003E-01 0.551075E-01 -0.771343E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.997801E-04 0.913007E-05 -0.565607E-02 + atom # 192 + Hellmann-Feynman : 0.163779E-01 0.941996E-02 -0.493397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102020E-04 0.422516E-05 -0.216975E-03 + Hartree pot. SCF incomplete : 0.855418E-07 -0.410042E-06 -0.275481E-07 + Pulay + GGA : -0.162387E-01 -0.932714E-02 0.490405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.149509E-03 0.966375E-04 -0.320830E-02 + atom # 193 + Hellmann-Feynman : -0.377735E-01 -0.217758E-01 0.102691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183743E-05 -0.369557E-06 -0.228357E-03 + Hartree pot. SCF incomplete : 0.147345E-06 0.155878E-06 0.273641E-06 + Pulay + GGA : 0.377786E-01 0.217990E-01 -0.106215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.702370E-05 0.229907E-04 -0.375257E-02 + atom # 194 + Hellmann-Feynman : -0.100162E+00 -0.582175E-01 -0.142920E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147580E-02 0.744632E-03 0.893102E-02 + Hartree pot. SCF incomplete : 0.169023E-06 -0.330532E-06 -0.706750E-06 + Pulay + GGA : 0.102470E+00 0.590270E-01 0.143668E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.832601E-03 0.155382E-02 0.837591E-01 + atom # 195 + Hellmann-Feynman : -0.144626E+00 -0.835668E-01 0.212393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271144E-03 0.155252E-03 0.170701E-02 + Hartree pot. SCF incomplete : 0.640988E-07 -0.200068E-06 -0.175809E-05 + Pulay + GGA : 0.144612E+00 0.835920E-01 -0.223614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.257568E-03 0.180264E-03 -0.951560E-02 + atom # 196 + Hellmann-Feynman : -0.475671E-01 -0.278144E-01 -0.183934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109184E-02 -0.609235E-03 -0.741156E-02 + Hartree pot. SCF incomplete : -0.209340E-06 -0.231690E-06 0.222121E-05 + Pulay + GGA : 0.487644E-01 0.284584E-01 0.190041E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.105239E-03 0.346050E-04 0.536547E-01 + atom # 197 + Hellmann-Feynman : -0.106013E-01 0.225711E-01 0.192443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216085E-03 -0.454846E-04 0.533616E-02 + Hartree pot. SCF incomplete : 0.723887E-06 -0.526709E-06 0.650867E-06 + Pulay + GGA : 0.105833E-01 -0.220818E-01 -0.193273E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.233375E-03 0.443270E-03 -0.297205E-02 + atom # 198 + Hellmann-Feynman : 0.903561E-01 0.140809E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212026E-03 -0.333524E-03 -0.273416E-02 + Hartree pot. SCF incomplete : 0.405293E-06 0.410237E-06 0.261406E-05 + Pulay + GGA : -0.868200E-01 -0.136453E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.332443E-02 0.402302E-02 -0.734680E-01 + atom # 199 + Hellmann-Feynman : -0.697696E-01 -0.230456E-01 -0.102026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828763E-05 0.495497E-05 0.523074E-04 + Hartree pot. SCF incomplete : -0.492049E-05 0.215087E-05 -0.483198E-05 + Pulay + GGA : 0.698420E-01 0.231042E-01 0.100994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.591991E-04 0.656247E-04 -0.984270E-03 + atom # 200 + Hellmann-Feynman : 0.317686E-01 0.442496E-01 -0.207776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258055E-04 0.125533E-04 -0.142731E-02 + Hartree pot. SCF incomplete : -0.308891E-06 0.137588E-06 -0.187352E-05 + Pulay + GGA : -0.301926E-01 -0.432629E-01 0.178120E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.160150E-02 0.999411E-03 -0.310846E-01 + atom # 201 + Hellmann-Feynman : -0.272527E-01 0.119478E-01 -0.671112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237579E-05 0.340711E-05 -0.277269E-03 + Hartree pot. SCF incomplete : 0.166516E-05 0.112391E-05 0.755480E-06 + Pulay + GGA : 0.260968E-01 -0.115091E-01 0.655583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.115189E-02 0.443246E-03 -0.158055E-01 + atom # 202 + Hellmann-Feynman : -0.376451E-01 0.175247E-01 0.533789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356740E-06 0.192724E-04 0.836345E-04 + Hartree pot. SCF incomplete : 0.204931E-05 0.470970E-06 -0.349274E-05 + Pulay + GGA : 0.378855E-01 -0.174886E-01 -0.535832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.242792E-03 0.558766E-04 -0.196278E-02 + atom # 203 + Hellmann-Feynman : -0.126050E-01 -0.102279E-01 0.444336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263377E-05 -0.176396E-04 0.179489E-03 + Hartree pot. SCF incomplete : -0.140559E-05 -0.790653E-06 -0.104666E-07 + Pulay + GGA : 0.126896E-01 0.104547E-01 -0.445787E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.858468E-04 0.208387E-03 -0.127177E-02 + atom # 204 + Hellmann-Feynman : -0.603573E-01 -0.356137E-01 -0.413742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461203E-05 -0.199877E-05 -0.117587E-03 + Hartree pot. SCF incomplete : -0.435365E-05 -0.103510E-05 0.265778E-05 + Pulay + GGA : 0.605759E-01 0.356409E-01 0.411979E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.209655E-03 0.241112E-04 -0.187871E-02 + atom # 205 + Hellmann-Feynman : -0.692101E-01 -0.110982E+00 0.607648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210933E-04 -0.426134E-05 0.251811E-03 + Hartree pot. SCF incomplete : 0.298441E-06 0.287532E-06 -0.396097E-06 + Pulay + GGA : 0.694027E-01 0.111002E+00 -0.613217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.171890E-03 0.164457E-04 -0.531664E-02 + atom # 206 + Hellmann-Feynman : 0.127235E-01 0.601939E-01 -0.477688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671139E-05 -0.117769E-04 -0.217980E-03 + Hartree pot. SCF incomplete : -0.107501E-06 -0.264752E-06 0.747652E-06 + Pulay + GGA : -0.126624E-01 -0.599379E-01 0.474729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.543500E-04 0.243939E-03 -0.317684E-02 + atom # 207 + Hellmann-Feynman : -0.327071E-01 -0.159156E-01 0.182732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981526E-05 0.139255E-04 -0.187973E-03 + Hartree pot. SCF incomplete : -0.161955E-06 0.308744E-06 0.143833E-06 + Pulay + GGA : 0.327716E-01 0.158870E-01 -0.186433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.544816E-04 -0.143339E-04 -0.388853E-02 + atom # 208 + Hellmann-Feynman : -0.153917E-01 -0.105198E+00 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780817E-04 -0.412721E-04 0.617615E-02 + Hartree pot. SCF incomplete : 0.330035E-06 -0.166168E-06 -0.602429E-06 + Pulay + GGA : 0.143831E-01 0.104344E+00 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.930229E-03 -0.895343E-03 0.845694E-01 + atom # 209 + Hellmann-Feynman : -0.773287E-01 -0.175292E+00 0.258370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162197E-04 0.534731E-05 0.181152E-02 + Hartree pot. SCF incomplete : -0.353213E-06 0.182753E-06 -0.208017E-05 + Pulay + GGA : 0.769409E-01 0.175055E+00 -0.268907E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.371975E-03 -0.231940E-03 -0.872753E-02 + atom # 210 + Hellmann-Feynman : -0.751711E-02 0.239025E-01 -0.190658E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713756E-03 0.318471E-03 -0.658227E-02 + Hartree pot. SCF incomplete : 0.203658E-06 0.494847E-06 0.153284E-05 + Pulay + GGA : 0.803211E-02 -0.240443E-01 0.196703E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.198547E-03 0.177183E-03 0.538660E-01 + atom # 211 + Hellmann-Feynman : -0.152767E-01 0.896376E-02 0.193557E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151013E-05 -0.179674E-04 0.554690E-02 + Hartree pot. SCF incomplete : -0.797604E-07 0.563097E-07 0.230298E-05 + Pulay + GGA : 0.146079E-01 -0.858082E-02 -0.194225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.670384E-03 0.365026E-03 -0.113473E-02 + atom # 212 + Hellmann-Feynman : -0.545751E-01 0.316136E-01 0.142841E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204790E-03 -0.159071E-03 -0.298420E-02 + Hartree pot. SCF incomplete : 0.109417E-05 -0.629746E-06 0.142907E-05 + Pulay + GGA : 0.527621E-01 -0.305671E-01 -0.143515E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.160709E-02 0.886761E-03 -0.704399E-01 + atom # 213 + Hellmann-Feynman : 0.180053E+00 -0.103948E+00 -0.105014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294864E-04 -0.163817E-04 0.546700E-04 + Hartree pot. SCF incomplete : 0.255415E-05 -0.145752E-05 -0.111500E-05 + Pulay + GGA : -0.180017E+00 0.103926E+00 0.103897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.676805E-04 -0.393488E-04 -0.106275E-02 + atom # 214 + Hellmann-Feynman : -0.486725E-01 0.559418E-01 -0.153411E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.323064E-05 0.577124E-05 -0.143980E-02 + Hartree pot. SCF incomplete : -0.635590E-06 0.415650E-08 -0.258796E-05 + Pulay + GGA : 0.464137E-01 -0.545470E-01 0.127492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.225620E-02 0.140057E-02 -0.273607E-01 + atom # 215 + Hellmann-Feynman : -0.208513E-01 0.119901E-01 -0.793914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472561E-05 -0.276232E-05 -0.254145E-03 + Hartree pot. SCF incomplete : 0.155016E-05 -0.892384E-06 0.385731E-05 + Pulay + GGA : 0.194928E-01 -0.112373E-01 0.773493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.135223E-02 0.749164E-03 -0.206718E-01 + atom # 216 + Hellmann-Feynman : 0.870005E-01 -0.502179E-01 0.517239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.645099E-05 -0.272255E-05 0.121676E-03 + Hartree pot. SCF incomplete : 0.168753E-05 -0.967999E-06 -0.699852E-06 + Pulay + GGA : -0.870172E-01 0.502286E-01 -0.519532E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : -0.860292E-05 0.704440E-05 -0.217226E-02 + atom # 217 + Hellmann-Feynman : -0.118192E-01 0.175383E-02 0.454829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713433E-05 0.693506E-05 0.215391E-03 + Hartree pot. SCF incomplete : 0.879553E-06 0.132589E-05 -0.352118E-06 + Pulay + GGA : 0.118357E-01 -0.171249E-02 -0.456372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.102238E-04 0.495953E-04 -0.132819E-02 + atom # 218 + Hellmann-Feynman : -0.107677E+00 0.621825E-01 -0.468140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.681517E-05 -0.345950E-05 -0.106981E-03 + Hartree pot. SCF incomplete : -0.331434E-05 0.198415E-05 0.132678E-05 + Pulay + GGA : 0.107748E+00 -0.622224E-01 0.466054E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.741281E-04 -0.412966E-04 -0.219198E-02 + atom # 219 + Hellmann-Feynman : 0.221328E-01 -0.128461E-01 0.675438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296303E-05 0.452964E-06 0.340033E-03 + Hartree pot. SCF incomplete : -0.351849E-06 0.204964E-06 0.181053E-06 + Pulay + GGA : -0.219316E-01 0.127411E-01 -0.680658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.203778E-03 -0.104353E-03 -0.488031E-02 + atom # 220 + Hellmann-Feynman : 0.777685E-01 0.555890E-01 -0.521696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943202E-05 0.141689E-04 -0.244913E-03 + Hartree pot. SCF incomplete : -0.252058E-06 0.286849E-06 0.153345E-05 + Pulay + GGA : -0.776717E-01 -0.555691E-01 0.518650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.871163E-04 0.343068E-04 -0.328937E-02 + atom # 221 + Hellmann-Feynman : -0.325706E-01 0.188611E-01 0.138194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119400E-04 0.614757E-05 -0.166898E-03 + Hartree pot. SCF incomplete : -0.614930E-07 0.338522E-07 -0.170441E-05 + Pulay + GGA : 0.327972E-01 -0.189590E-01 -0.142083E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.214634E-03 -0.916869E-04 -0.405752E-02 + atom # 222 + Hellmann-Feynman : 0.104220E-01 -0.622860E-02 -0.143492E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.967887E-04 0.969894E-04 0.548178E-02 + Hartree pot. SCF incomplete : -0.267971E-06 0.149049E-06 -0.550527E-06 + Pulay + GGA : -0.103714E-01 0.617526E-02 0.144285E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.463882E-04 0.437905E-04 0.847405E-01 + atom # 223 + Hellmann-Feynman : -0.381038E-01 -0.106074E+00 0.248439E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.644254E-04 -0.914980E-04 0.208039E-02 + Hartree pot. SCF incomplete : 0.206225E-06 0.925684E-07 -0.187180E-05 + Pulay + GGA : 0.381566E-01 0.105058E+00 -0.257445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.114315E-04 -0.110674E-02 -0.692791E-02 + atom # 224 + Hellmann-Feynman : 0.397902E-01 -0.231305E-01 -0.176644E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500903E-03 0.298777E-03 -0.656506E-02 + Hartree pot. SCF incomplete : -0.222677E-07 0.183763E-08 0.184536E-05 + Pulay + GGA : -0.391277E-01 0.227629E-01 0.182776E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.161604E-03 -0.687359E-04 0.547490E-01 + atom # 225 + Hellmann-Feynman : 0.206221E-04 -0.174513E-01 0.193559E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208308E-07 -0.204650E-04 0.554708E-02 + Hartree pot. SCF incomplete : 0.143592E-06 -0.623007E-06 0.243980E-05 + Pulay + GGA : -0.196123E-04 0.166768E-01 -0.194227E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.117417E-05 -0.795588E-03 -0.113181E-02 + atom # 226 + Hellmann-Feynman : -0.201423E+00 -0.116239E+00 0.141934E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151745E-03 0.465061E-04 -0.347535E-02 + Hartree pot. SCF incomplete : -0.580242E-06 -0.300698E-06 -0.538424E-06 + Pulay + GGA : 0.195158E+00 0.112614E+00 -0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.611423E-02 -0.357809E-02 -0.732945E-01 + atom # 227 + Hellmann-Feynman : -0.231658E-04 0.207916E+00 -0.105007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.666762E-08 0.346166E-04 0.549552E-04 + Hartree pot. SCF incomplete : -0.576146E-06 0.243546E-05 -0.170514E-05 + Pulay + GGA : 0.243352E-04 -0.207872E+00 0.103889E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.586629E-06 0.810422E-04 -0.106393E-02 + atom # 228 + Hellmann-Feynman : 0.167295E-04 -0.322786E-04 -0.303270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119699E-08 -0.694727E-07 -0.141087E-02 + Hartree pot. SCF incomplete : -0.567269E-07 0.313167E-07 -0.503085E-06 + Pulay + GGA : -0.155437E-04 -0.131186E-04 0.272754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.112790E-05 -0.454353E-04 -0.319281E-01 + atom # 229 + Hellmann-Feynman : 0.335130E-01 0.193075E-01 -0.763836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182615E-05 -0.995643E-06 -0.278553E-03 + Hartree pot. SCF incomplete : -0.303668E-06 0.311619E-06 0.420833E-06 + Pulay + GGA : -0.337482E-01 -0.194765E-01 0.746579E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.237330E-03 -0.169683E-03 -0.175350E-01 + atom # 230 + Hellmann-Feynman : 0.550782E-06 0.100391E+00 0.517289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122035E-07 0.659889E-05 0.120761E-03 + Hartree pot. SCF incomplete : -0.361659E-06 0.219190E-05 0.825770E-07 + Pulay + GGA : -0.387346E-06 -0.100407E+00 -0.519589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.210427E-06 -0.676293E-05 -0.217931E-02 + atom # 231 + Hellmann-Feynman : 0.534818E-06 0.468888E-05 0.491616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492788E-08 0.565764E-06 0.231940E-03 + Hartree pot. SCF incomplete : 0.101613E-06 -0.603528E-07 -0.165403E-05 + Pulay + GGA : -0.783207E-06 -0.381567E-05 -0.493536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.151704E-06 0.137863E-05 -0.169044E-02 + atom # 232 + Hellmann-Feynman : 0.114510E+00 0.661374E-01 -0.437260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351957E-05 -0.214353E-05 -0.100147E-03 + Hartree pot. SCF incomplete : 0.170551E-05 -0.178753E-07 -0.771093E-06 + Pulay + GGA : -0.114608E+00 -0.661925E-01 0.434878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : -0.994677E-04 -0.572458E-04 -0.248332E-02 + atom # 233 + Hellmann-Feynman : -0.111088E-04 0.255771E-01 0.675463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587250E-08 0.541369E-05 0.339547E-03 + Hartree pot. SCF incomplete : -0.159095E-06 -0.224457E-06 -0.577092E-07 + Pulay + GGA : 0.728055E-05 -0.253490E-01 -0.680691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.398152E-05 0.233253E-03 -0.488912E-02 + atom # 234 + Hellmann-Feynman : -0.817232E-05 -0.133582E-04 -0.558124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274045E-07 -0.106938E-06 -0.223277E-03 + Hartree pot. SCF incomplete : 0.705362E-07 -0.440061E-07 0.145456E-05 + Pulay + GGA : 0.861308E-05 0.153602E-04 0.555163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.483889E-06 0.185105E-05 -0.318281E-02 + atom # 235 + Hellmann-Feynman : 0.163491E+00 0.944658E-01 0.159912E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184836E-04 0.104492E-04 -0.122497E-03 + Hartree pot. SCF incomplete : -0.759819E-08 -0.419791E-06 -0.166996E-05 + Pulay + GGA : -0.163129E+00 -0.942669E-01 -0.163472E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.380078E-03 0.208967E-03 -0.368481E-02 + atom # 236 + Hellmann-Feynman : -0.589611E-04 0.120265E-01 -0.143491E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.741403E-06 -0.707181E-04 0.548254E-02 + Hartree pot. SCF incomplete : 0.163961E-06 -0.804440E-07 -0.268964E-06 + Pulay + GGA : 0.414938E-04 -0.119482E-01 0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.180448E-04 0.749286E-05 0.847570E-01 + atom # 237 + Hellmann-Feynman : 0.217715E-04 -0.144531E-03 0.210129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977579E-07 0.289023E-05 0.192948E-02 + Hartree pot. SCF incomplete : -0.625409E-07 0.404047E-07 -0.261267E-05 + Pulay + GGA : -0.240076E-04 0.148843E-03 -0.219216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.239641E-05 0.724247E-05 -0.716042E-02 + atom # 238 + Hellmann-Feynman : 0.610384E-01 0.349970E-01 -0.187524E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435526E-04 0.410860E-04 -0.644676E-02 + Hartree pot. SCF incomplete : -0.484143E-06 -0.223683E-06 0.177215E-05 + Pulay + GGA : -0.602191E-01 -0.345779E-01 0.193647E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.862361E-03 0.460040E-03 0.547797E-01 + atom # 239 + Hellmann-Feynman : 0.141260E-01 -0.202319E-01 0.192441E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131215E-03 -0.192451E-03 0.533631E-02 + Hartree pot. SCF incomplete : -0.118271E-06 0.122608E-05 0.111916E-05 + Pulay + GGA : -0.137064E-01 0.199651E-01 -0.193272E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.288211E-03 -0.458054E-03 -0.297158E-02 + atom # 240 + Hellmann-Feynman : -0.810752E-05 -0.628717E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203661E-08 0.195464E-03 -0.298419E-02 + Hartree pot. SCF incomplete : -0.163906E-07 0.900632E-06 0.469962E-06 + Pulay + GGA : 0.813752E-05 0.607773E-01 -0.143515E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.115708E-07 -0.189805E-02 -0.704436E-01 + atom # 241 + Hellmann-Feynman : -0.548528E-01 -0.489216E-01 -0.102023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560790E-06 -0.886886E-05 0.516360E-04 + Hartree pot. SCF incomplete : 0.566618E-06 -0.544508E-05 -0.472666E-05 + Pulay + GGA : 0.549423E-01 0.489558E-01 0.100991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.894907E-04 0.198259E-04 -0.984230E-03 + atom # 242 + Hellmann-Feynman : 0.240590E-01 -0.701138E-01 -0.153326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672594E-05 -0.253205E-06 -0.143978E-02 + Hartree pot. SCF incomplete : 0.198048E-06 -0.639286E-07 -0.190956E-05 + Pulay + GGA : -0.239463E-01 0.673968E-01 0.127410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.119568E-03 -0.271728E-02 -0.273576E-01 + atom # 243 + Hellmann-Feynman : 0.755402E-05 -0.240245E-01 -0.793887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115941E-08 0.585236E-05 -0.254232E-03 + Hartree pot. SCF incomplete : 0.483091E-06 0.101697E-05 0.232646E-05 + Pulay + GGA : -0.706461E-05 0.224264E-01 0.773470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.973664E-06 -0.159119E-02 -0.206685E-01 + atom # 244 + Hellmann-Feynman : -0.369322E-02 -0.413928E-01 0.533775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164067E-04 -0.104584E-04 0.823996E-04 + Hartree pot. SCF incomplete : 0.456468E-06 0.362221E-06 -0.189038E-05 + Pulay + GGA : 0.384116E-02 0.415976E-01 -0.535822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.164802E-03 0.194727E-03 -0.196627E-02 + atom # 245 + Hellmann-Feynman : -0.446339E-02 -0.111504E-01 0.454819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202630E-05 -0.875894E-05 0.215086E-03 + Hartree pot. SCF incomplete : -0.491555E-06 -0.257771E-05 -0.807735E-06 + Pulay + GGA : 0.451233E-02 0.111495E-01 -0.456362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.504720E-04 -0.122145E-04 -0.132917E-02 + atom # 246 + Hellmann-Feynman : 0.744348E-05 -0.124382E+00 -0.468125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136692E-07 0.730487E-05 -0.107952E-03 + Hartree pot. SCF incomplete : 0.365061E-06 -0.230668E-05 0.563153E-06 + Pulay + GGA : -0.883227E-05 0.124465E+00 0.466037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.101007E-05 0.888441E-04 -0.219525E-02 + atom # 247 + Hellmann-Feynman : -0.130804E+00 -0.434602E-02 0.607687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144722E-04 -0.149120E-04 0.250485E-03 + Hartree pot. SCF incomplete : 0.392174E-06 -0.103001E-06 -0.492719E-06 + Pulay + GGA : 0.130904E+00 0.455194E-02 -0.613251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.860071E-04 0.190906E-03 -0.531454E-02 + atom # 248 + Hellmann-Feynman : 0.869639E-01 0.395662E-01 -0.521733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717940E-05 -0.161819E-04 -0.246777E-03 + Hartree pot. SCF incomplete : 0.124414E-06 0.567767E-07 0.104362E-05 + Pulay + GGA : -0.869145E-01 -0.394824E-01 0.518675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.567317E-04 0.677103E-04 -0.330302E-02 + atom # 249 + Hellmann-Feynman : -0.120170E-05 -0.376163E-01 0.138185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.629220E-08 -0.142334E-04 -0.168905E-03 + Hartree pot. SCF incomplete : -0.385899E-07 -0.201238E-06 -0.141061E-05 + Pulay + GGA : -0.492408E-06 0.378827E-01 -0.142081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.173899E-05 0.251987E-03 -0.406655E-02 + atom # 250 + Hellmann-Feynman : -0.986892E-01 0.393149E-01 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.347421E-04 0.147627E-03 0.617214E-02 + Hartree pot. SCF incomplete : -0.323058E-06 0.283123E-06 -0.334237E-06 + Pulay + GGA : 0.974390E-01 -0.397201E-01 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.128524E-02 -0.257351E-03 0.846100E-01 + atom # 251 + Hellmann-Feynman : -0.110981E+00 0.200124E-01 0.248453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114548E-03 -0.673874E-05 0.207861E-02 + Hartree pot. SCF incomplete : 0.113124E-06 0.260665E-06 -0.188140E-05 + Pulay + GGA : 0.110119E+00 -0.194251E-01 -0.257467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.976119E-03 0.580791E-03 -0.693812E-02 + atom # 252 + Hellmann-Feynman : 0.746029E-04 0.458330E-01 -0.176654E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.883847E-06 -0.557473E-03 -0.656351E-02 + Hartree pot. SCF incomplete : -0.956498E-08 0.173202E-07 0.204890E-05 + Pulay + GGA : -0.291238E-04 -0.451220E-01 0.182782E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.463534E-04 0.153523E-03 0.547214E-01 + atom # 253 + Hellmann-Feynman : 0.229787E-06 -0.590767E-01 0.200321E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111245E-07 -0.165861E-03 0.539993E-02 + Hartree pot. SCF incomplete : 0.231924E-06 -0.195843E-06 0.174113E-07 + Pulay + GGA : -0.105913E-05 0.566969E-01 -0.200879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.608546E-06 -0.254592E-02 -0.180535E-03 + atom # 254 + Hellmann-Feynman : -0.166995E+00 0.803780E-02 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.359290E-03 -0.782811E-04 -0.273415E-02 + Hartree pot. SCF incomplete : -0.345209E-06 0.635559E-07 0.142309E-05 + Pulay + GGA : 0.161457E+00 -0.714884E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.517987E-02 0.810743E-03 -0.734605E-01 + atom # 255 + Hellmann-Feynman : -0.828679E-05 -0.681115E-01 -0.145539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641987E-08 -0.822169E-05 0.454405E-04 + Hartree pot. SCF incomplete : 0.114300E-05 0.191399E-05 -0.864395E-06 + Pulay + GGA : 0.641558E-05 0.683684E-01 0.144760E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.721792E-06 0.250571E-03 -0.733788E-03 + atom # 256 + Hellmann-Feynman : -0.289541E-05 0.366264E-01 -0.191515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.486555E-08 -0.253058E-06 -0.140960E-02 + Hartree pot. SCF incomplete : 0.119334E-06 -0.106976E-06 -0.183293E-05 + Pulay + GGA : 0.244766E-05 -0.340817E-01 0.164609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.323558E-06 0.254431E-02 -0.283171E-01 + atom # 257 + Hellmann-Feynman : 0.328184E-02 -0.296177E-01 -0.671144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.421322E-05 0.151428E-06 -0.277281E-03 + Hartree pot. SCF incomplete : -0.111957E-05 -0.490476E-06 0.205993E-05 + Pulay + GGA : -0.311215E-02 0.283502E-01 0.655614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.164352E-03 -0.126783E-02 -0.158056E-01 + atom # 258 + Hellmann-Feynman : 0.356855E-05 -0.631044E-01 0.408836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.370477E-08 -0.144119E-04 0.479335E-04 + Hartree pot. SCF incomplete : -0.857161E-06 0.105218E-05 0.315153E-06 + Pulay + GGA : -0.347123E-05 0.631746E-01 -0.410142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.756137E-06 0.569112E-04 -0.125815E-02 + atom # 259 + Hellmann-Feynman : 0.135988E-04 0.318991E-01 0.450212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.367420E-08 0.107672E-04 0.210571E-03 + Hartree pot. SCF incomplete : -0.360425E-06 0.188685E-05 -0.109931E-05 + Pulay + GGA : -0.139945E-04 -0.318511E-01 -0.451664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.759810E-06 0.606095E-04 -0.124276E-02 + atom # 260 + Hellmann-Feynman : 0.610617E-01 -0.344359E-01 -0.413765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.372844E-05 -0.362320E-05 -0.117879E-03 + Hartree pot. SCF incomplete : 0.312899E-05 -0.111195E-05 0.171336E-05 + Pulay + GGA : -0.611937E-01 0.346114E-01 0.412002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.125075E-03 0.170768E-03 -0.187897E-02 + atom # 261 + Hellmann-Feynman : -0.107866E-04 -0.156555E-02 0.586287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.578317E-08 0.590434E-07 0.374627E-03 + Hartree pot. SCF incomplete : -0.227650E-06 0.344295E-06 0.101860E-06 + Pulay + GGA : 0.826125E-05 0.164955E-02 -0.591879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.275880E-05 0.843960E-04 -0.521777E-02 + atom # 262 + Hellmann-Feynman : 0.133689E-04 -0.461996E-01 -0.457100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191510E-07 -0.198277E-04 -0.298840E-03 + Hartree pot. SCF incomplete : 0.673883E-07 0.702717E-07 0.108048E-05 + Pulay + GGA : -0.139805E-04 0.463253E-01 0.454565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.525088E-06 0.106017E-03 -0.283339E-02 + atom # 263 + Hellmann-Feynman : 0.302062E-01 -0.202046E-01 0.182757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885975E-05 -0.170831E-04 -0.188941E-03 + Hartree pot. SCF incomplete : -0.362501E-06 0.363212E-06 -0.128141E-05 + Pulay + GGA : -0.302001E-01 0.203198E-01 -0.186453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.320063E-05 0.984603E-04 -0.388654E-02 + atom # 264 + Hellmann-Feynman : -0.456619E-04 -0.138419E+00 -0.143131E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201820E-06 -0.280846E-03 0.590998E-02 + Hartree pot. SCF incomplete : -0.180970E-06 0.302045E-06 -0.427726E-06 + Pulay + GGA : -0.775748E-05 0.138469E+00 0.143919E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.533985E-04 -0.230513E-03 0.847294E-01 + atom # 265 + Hellmann-Feynman : -0.686629E-06 -0.233147E-01 0.184987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118443E-06 0.481127E-04 0.201413E-02 + Hartree pot. SCF incomplete : -0.678149E-07 -0.136730E-06 -0.164341E-05 + Pulay + GGA : -0.158646E-05 0.233228E-01 -0.194751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.245935E-05 0.561204E-04 -0.775197E-02 + atom # 266 + Hellmann-Feynman : -0.170012E-01 -0.186483E-01 -0.190669E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911972E-04 -0.749976E-03 -0.657528E-02 + Hartree pot. SCF incomplete : -0.492183E-06 -0.149708E-06 0.121022E-05 + Pulay + GGA : 0.169274E-01 0.191100E-01 0.196708E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.169024E-04 -0.288374E-03 0.538192E-01 + atom # 267 + Hellmann-Feynman : -0.833706E-02 -0.468023E-02 0.182533E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147247E-03 -0.103694E-03 0.546325E-02 + Hartree pot. SCF incomplete : 0.543280E-07 -0.506366E-06 -0.125812E-05 + Pulay + GGA : 0.912725E-02 0.513461E-02 -0.183455E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.642993E-03 0.350188E-03 -0.375755E-02 + atom # 268 + Hellmann-Feynman : 0.398025E-06 -0.325902E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245760E-07 -0.286299E-03 -0.305105E-02 + Hartree pot. SCF incomplete : -0.200800E-06 0.772677E-06 0.140240E-05 + Pulay + GGA : -0.515199E-06 0.322241E-01 -0.145046E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.342550E-06 -0.651629E-03 -0.640687E-01 + atom # 269 + Hellmann-Feynman : 0.338405E-03 0.211706E-03 -0.120489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.490476E-05 0.323347E-05 0.577730E-04 + Hartree pot. SCF incomplete : -0.334174E-06 -0.249906E-05 -0.934877E-05 + Pulay + GGA : -0.329271E-03 -0.204915E-03 0.119718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.137046E-04 0.752522E-05 -0.722841E-03 + atom # 270 + Hellmann-Feynman : 0.433866E-01 -0.312443E-01 -0.240523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105596E-04 -0.168775E-04 -0.141511E-02 + Hartree pot. SCF incomplete : -0.198158E-06 -0.495861E-06 -0.503093E-06 + Pulay + GGA : -0.409475E-01 0.300458E-01 0.211234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.242828E-02 -0.121588E-02 -0.307052E-01 + atom # 271 + Hellmann-Feynman : 0.386724E-05 -0.626332E-01 -0.648766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622338E-10 0.212081E-05 -0.287823E-03 + Hartree pot. SCF incomplete : -0.737873E-06 0.309968E-05 0.227272E-05 + Pulay + GGA : -0.358827E-05 0.615034E-01 0.634046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.458837E-06 -0.112459E-02 -0.150057E-01 + atom # 272 + Hellmann-Feynman : -0.847147E-01 -0.488753E-01 0.422069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.613818E-05 -0.413783E-05 0.592304E-04 + Hartree pot. SCF incomplete : 0.531814E-06 0.135969E-05 0.148921E-06 + Pulay + GGA : 0.847750E-01 0.489129E-01 -0.423345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.546559E-04 0.348531E-04 -0.121703E-02 + atom # 273 + Hellmann-Feynman : 0.499024E-02 -0.451995E-01 0.462862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731672E-05 -0.157409E-04 0.193232E-03 + Hartree pot. SCF incomplete : -0.847366E-06 0.277115E-05 0.100725E-05 + Pulay + GGA : -0.493706E-02 0.453300E-01 -0.463916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.450095E-04 0.117609E-03 -0.859377E-03 + atom # 274 + Hellmann-Feynman : -0.228478E-04 -0.226781E-01 -0.383649E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.409082E-09 0.132975E-04 -0.125755E-03 + Hartree pot. SCF incomplete : 0.162243E-05 -0.461670E-05 0.277937E-05 + Pulay + GGA : 0.201709E-04 0.228205E-01 0.382439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.105410E-05 0.151091E-03 -0.133358E-02 + atom # 275 + Hellmann-Feynman : 0.183321E-02 0.101393E-02 0.630970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104804E-04 0.815016E-05 0.375809E-03 + Hartree pot. SCF incomplete : 0.417530E-06 0.362623E-06 -0.134687E-05 + Pulay + GGA : -0.190835E-02 -0.105044E-02 -0.636555E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.642351E-04 -0.280045E-04 -0.521055E-02 + atom # 276 + Hellmann-Feynman : 0.917025E-02 -0.293836E-01 -0.414896E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270539E-05 0.971150E-05 -0.242899E-03 + Hartree pot. SCF incomplete : 0.398349E-08 -0.238740E-06 -0.332075E-06 + Pulay + GGA : -0.923660E-02 0.294056E-01 0.412635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.690497E-04 0.315048E-04 -0.250438E-02 + atom # 277 + Hellmann-Feynman : -0.638651E-05 -0.306615E-01 0.110302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156110E-07 0.220008E-04 -0.143665E-03 + Hartree pot. SCF incomplete : 0.188813E-06 -0.278279E-06 0.924099E-07 + Pulay + GGA : 0.534535E-05 0.306272E-01 -0.113944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.867956E-06 -0.126478E-04 -0.378553E-02 + atom # 278 + Hellmann-Feynman : -0.720285E-01 -0.417342E-01 -0.144750E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476437E-03 -0.236914E-03 0.544567E-02 + Hartree pot. SCF incomplete : 0.417574E-06 0.336269E-06 -0.139577E-05 + Pulay + GGA : 0.722096E-01 0.419109E-01 0.145550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.294968E-03 -0.598739E-04 0.853973E-01 + atom # 279 + Hellmann-Feynman : -0.644825E-01 -0.435531E-01 0.238461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400289E-04 0.289011E-04 0.205296E-02 + Hartree pot. SCF incomplete : 0.342394E-06 -0.540192E-06 -0.135489E-05 + Pulay + GGA : 0.644670E-01 0.434399E-01 -0.248136E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.552422E-04 -0.848881E-04 -0.762430E-02 + atom # 280 + Hellmann-Feynman : 0.614509E-04 -0.213213E-01 -0.179687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558215E-06 -0.176932E-03 -0.651391E-02 + Hartree pot. SCF incomplete : -0.997707E-07 0.945429E-07 0.183277E-05 + Pulay + GGA : -0.248067E-04 0.213988E-01 0.185800E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.371026E-04 -0.993414E-04 0.546202E-01 + atom # 281 + Hellmann-Feynman : -0.512860E-01 0.297891E-01 0.200323E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127573E-03 0.548466E-04 0.540001E-02 + Hartree pot. SCF incomplete : -0.802498E-06 0.455429E-06 -0.214109E-05 + Pulay + GGA : 0.492279E-01 -0.286049E-01 -0.200881E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.218643E-02 0.123947E-02 -0.182754E-03 + atom # 282 + Hellmann-Feynman : -0.283250E-01 0.164268E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212562E-03 0.815837E-04 -0.305088E-02 + Hartree pot. SCF incomplete : 0.391357E-06 -0.228826E-06 0.199695E-05 + Pulay + GGA : 0.280058E-01 -0.162452E-01 -0.145047E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.531340E-03 0.263003E-03 -0.640690E-01 + atom # 283 + Hellmann-Feynman : -0.589901E-01 0.340817E-01 -0.145574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751322E-05 0.514306E-05 0.461236E-04 + Hartree pot. SCF incomplete : 0.424394E-06 -0.396666E-06 -0.697523E-05 + Pulay + GGA : 0.592165E-01 -0.342117E-01 0.144802E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.219245E-03 -0.125326E-03 -0.733451E-03 + atom # 284 + Hellmann-Feynman : -0.535566E-02 0.532629E-01 -0.240475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197550E-04 -0.847247E-06 -0.141503E-02 + Hartree pot. SCF incomplete : -0.417574E-07 -0.266521E-06 0.739645E-06 + Pulay + GGA : 0.557335E-02 -0.506116E-01 0.211185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.197898E-03 0.265022E-02 -0.307044E-01 + atom # 285 + Hellmann-Feynman : -0.542307E-01 0.312996E-01 -0.648730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204986E-05 -0.110838E-05 -0.287737E-03 + Hartree pot. SCF incomplete : 0.130046E-05 -0.773399E-06 0.890293E-07 + Pulay + GGA : 0.532819E-01 -0.307828E-01 0.634014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.945425E-03 0.514894E-03 -0.150033E-01 + atom # 286 + Hellmann-Feynman : -0.547024E-01 0.316259E-01 0.408863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121637E-04 0.721872E-05 0.483756E-04 + Hartree pot. SCF incomplete : 0.456096E-06 -0.247599E-06 0.273279E-05 + Pulay + GGA : 0.547590E-01 -0.316502E-01 -0.410173E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.449319E-04 -0.173698E-04 -0.125834E-02 + atom # 287 + Hellmann-Feynman : -0.366260E-01 0.269429E-01 0.462890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173543E-04 0.214060E-05 0.193378E-03 + Hartree pot. SCF incomplete : 0.185684E-05 -0.312426E-05 -0.512058E-06 + Pulay + GGA : 0.367663E-01 -0.269630E-01 -0.463942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.124732E-03 -0.211392E-04 -0.859343E-03 + atom # 288 + Hellmann-Feynman : -0.196594E-01 0.113780E-01 -0.383668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120375E-04 -0.695481E-05 -0.125540E-03 + Hartree pot. SCF incomplete : -0.368781E-06 0.323153E-07 0.758228E-05 + Pulay + GGA : 0.197766E-01 -0.114409E-01 0.382452E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.128787E-03 -0.698780E-04 -0.133403E-02 + atom # 289 + Hellmann-Feynman : -0.133729E-02 0.756152E-03 0.586324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270657E-05 0.693694E-06 0.373781E-03 + Hartree pot. SCF incomplete : 0.542765E-06 -0.310180E-06 -0.443558E-06 + Pulay + GGA : 0.137900E-02 -0.740013E-03 -0.591925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.395453E-04 0.165221E-04 -0.522779E-02 + atom # 290 + Hellmann-Feynman : -0.208934E-01 0.227021E-01 -0.414913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.790545E-05 -0.919440E-05 -0.242952E-03 + Hartree pot. SCF incomplete : -0.107204E-06 0.839579E-07 -0.169241E-05 + Pulay + GGA : 0.208678E-01 -0.227560E-01 0.412653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.178306E-04 -0.630168E-04 -0.250456E-02 + atom # 291 + Hellmann-Feynman : -0.266051E-01 0.153141E-01 0.110252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187553E-04 -0.118621E-04 -0.143943E-03 + Hartree pot. SCF incomplete : -0.263690E-06 0.150306E-06 0.119013E-05 + Pulay + GGA : 0.265631E-01 -0.152649E-01 -0.113900E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.235857E-04 0.374708E-04 -0.379091E-02 + atom # 292 + Hellmann-Feynman : -0.119824E+00 0.690812E-01 -0.143132E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278905E-03 0.199873E-03 0.590373E-02 + Hartree pot. SCF incomplete : 0.558060E-06 -0.312209E-06 -0.599875E-06 + Pulay + GGA : 0.119799E+00 -0.690884E-01 0.143920E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.303068E-03 0.192352E-03 0.846946E-01 + atom # 293 + Hellmann-Feynman : -0.698292E-01 -0.341939E-01 0.238442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367687E-06 -0.458685E-04 0.205222E-02 + Hartree pot. SCF incomplete : -0.232151E-06 0.338724E-06 -0.101864E-05 + Pulay + GGA : 0.697046E-01 0.342590E-01 -0.248117E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.124452E-03 0.195602E-04 -0.762426E-02 + atom # 294 + Hellmann-Feynman : -0.181598E-01 0.103177E-01 -0.179690E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169707E-03 0.115003E-03 -0.651366E-02 + Hartree pot. SCF incomplete : 0.167988E-06 -0.101429E-06 0.201411E-05 + Pulay + GGA : 0.182786E-01 -0.103988E-01 0.185806E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.506665E-04 0.338075E-04 0.546487E-01 + atom # 295 + Hellmann-Feynman : -0.246840E-01 -0.186941E-02 0.192450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849987E-04 0.181529E-03 0.533609E-02 + Hartree pot. SCF incomplete : 0.815015E-06 -0.364697E-06 0.648376E-06 + Pulay + GGA : 0.242485E-01 0.163543E-02 -0.193281E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.519677E-03 -0.528182E-04 -0.296547E-02 + atom # 296 + Hellmann-Feynman : -0.766220E-01 -0.148443E+00 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147335E-03 0.288785E-03 -0.273436E-02 + Hartree pot. SCF incomplete : -0.152353E-06 -0.560214E-06 0.261356E-05 + Pulay + GGA : 0.746203E-01 0.143200E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.185444E-02 -0.495508E-02 -0.734617E-01 + atom # 297 + Hellmann-Feynman : -0.149155E-01 0.719584E-01 -0.101979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.808663E-05 0.581084E-05 0.522916E-04 + Hartree pot. SCF incomplete : -0.431885E-05 0.327171E-05 -0.487912E-05 + Pulay + GGA : 0.149006E-01 -0.720516E-01 0.100946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.272907E-04 -0.841033E-04 -0.985359E-03 + atom # 298 + Hellmann-Feynman : 0.317439E-01 -0.183288E-01 -0.191483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223240E-06 -0.814315E-08 -0.140965E-02 + Hartree pot. SCF incomplete : -0.389668E-06 0.216616E-06 -0.197885E-05 + Pulay + GGA : -0.295025E-01 0.169894E-01 0.164578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224082E-02 -0.133918E-02 -0.283167E-01 + atom # 299 + Hellmann-Feynman : -0.239636E-01 0.176213E-01 -0.671176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178989E-05 -0.353853E-05 -0.277183E-03 + Hartree pot. SCF incomplete : -0.147364E-06 -0.197236E-05 0.736148E-06 + Pulay + GGA : 0.229783E-01 -0.168871E-01 0.655646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.987277E-03 0.728607E-03 -0.158062E-01 + atom # 300 + Hellmann-Feynman : -0.339460E-01 0.238753E-01 0.533776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160582E-04 -0.883245E-05 0.840667E-04 + Hartree pot. SCF incomplete : 0.597525E-06 -0.203817E-05 -0.349118E-05 + Pulay + GGA : 0.340414E-01 -0.240947E-01 -0.535814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.798697E-04 -0.230241E-03 -0.195677E-02 + atom # 301 + Hellmann-Feynman : 0.276449E-01 -0.159412E-01 0.450224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.935481E-05 -0.460467E-05 0.209967E-03 + Hartree pot. SCF incomplete : -0.134575E-05 -0.462172E-06 -0.678143E-06 + Pulay + GGA : -0.276002E-01 0.159167E-01 -0.451674E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.527066E-04 -0.294955E-04 -0.124081E-02 + atom # 302 + Hellmann-Feynman : 0.706737E-03 0.701250E-01 -0.413784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751329E-06 0.542009E-05 -0.116609E-03 + Hartree pot. SCF incomplete : -0.126457E-05 0.422783E-05 0.281575E-05 + Pulay + GGA : -0.618488E-03 -0.703247E-01 0.412020E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.862337E-04 -0.190046E-03 -0.187774E-02 + atom # 303 + Hellmann-Feynman : 0.615477E-01 0.115396E+00 0.607738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.761160E-05 0.205223E-04 0.251852E-03 + Hartree pot. SCF incomplete : -0.986631E-07 -0.398142E-06 -0.398943E-06 + Pulay + GGA : -0.614143E-01 -0.115520E+00 -0.613307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.125697E-03 -0.103738E-03 -0.531768E-02 + atom # 304 + Hellmann-Feynman : -0.400707E-01 0.232144E-01 -0.457138E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158957E-04 0.870568E-05 -0.298187E-03 + Hartree pot. SCF incomplete : 0.532536E-07 -0.303551E-07 0.824818E-07 + Pulay + GGA : 0.401660E-01 -0.232443E-01 0.454620E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.794122E-04 -0.213127E-04 -0.281630E-02 + atom # 305 + Hellmann-Feynman : -0.247721E-02 0.363681E-01 0.182743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185118E-04 0.494506E-06 -0.187824E-03 + Hartree pot. SCF incomplete : -0.347765E-06 -0.175916E-07 0.149221E-06 + Pulay + GGA : 0.256258E-02 -0.363553E-01 -0.186428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.665102E-04 0.132336E-04 -0.387291E-02 + atom # 306 + Hellmann-Feynman : 0.832266E-01 0.657993E-01 -0.142324E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104970E-03 0.982196E-05 0.615619E-02 + Hartree pot. SCF incomplete : 0.315289E-06 -0.207576E-06 -0.600758E-06 + Pulay + GGA : -0.830159E-01 -0.645352E-01 0.143108E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.315941E-03 0.127371E-02 0.845716E-01 + atom # 307 + Hellmann-Feynman : -0.202687E-01 0.115829E-01 0.184943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373900E-04 -0.238895E-04 0.201355E-02 + Hartree pot. SCF incomplete : -0.229354E-06 0.132417E-06 -0.127072E-05 + Pulay + GGA : 0.202444E-01 -0.115122E-01 -0.194719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.128106E-04 0.469956E-04 -0.776359E-02 + atom # 308 + Hellmann-Feynman : -0.245474E-01 -0.562610E-02 -0.190665E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.616485E-03 0.477005E-03 -0.657721E-02 + Hartree pot. SCF incomplete : -0.332431E-06 -0.435905E-06 0.154321E-05 + Pulay + GGA : 0.249279E-01 0.531663E-02 0.196708E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.236378E-03 0.167096E-03 0.538478E-01 + atom # 309 + Hellmann-Feynman : -0.166824E+00 -0.961344E-01 0.187465E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242846E-03 0.121373E-03 0.539442E-02 + Hartree pot. SCF incomplete : 0.851146E-06 0.900409E-07 0.191234E-05 + Pulay + GGA : 0.161048E+00 0.927979E-01 -0.188459E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.553201E-02 -0.321501E-02 -0.454357E-02 + atom # 310 + Hellmann-Feynman : -0.110176E+00 -0.969426E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590717E-03 0.359285E-03 -0.198481E-02 + Hartree pot. SCF incomplete : 0.517415E-06 0.515544E-06 0.928973E-06 + Pulay + GGA : 0.106532E+00 0.926877E-01 -0.144489E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.305290E-02 -0.389509E-02 -0.670414E-01 + atom # 311 + Hellmann-Feynman : -0.280575E-01 -0.161934E-01 -0.107075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118993E-04 0.765670E-05 0.408691E-04 + Hartree pot. SCF incomplete : -0.201322E-06 0.124116E-08 -0.129038E-05 + Pulay + GGA : 0.280763E-01 0.162046E-01 0.106138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.305505E-04 0.188499E-04 -0.897985E-03 + atom # 312 + Hellmann-Feynman : -0.728201E-01 0.142324E-01 -0.153408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349909E-05 -0.580388E-05 -0.143971E-02 + Hartree pot. SCF incomplete : -0.332209E-06 0.556747E-06 -0.259841E-05 + Pulay + GGA : 0.704435E-01 -0.130359E-01 0.127490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.238041E-02 0.119131E-02 -0.273605E-01 + atom # 313 + Hellmann-Feynman : -0.602518E-01 -0.450754E-01 -0.702600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139510E-05 0.359956E-05 -0.270210E-03 + Hartree pot. SCF incomplete : 0.917727E-06 -0.842732E-06 0.193726E-05 + Pulay + GGA : 0.583307E-01 0.451630E-01 0.683323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.191875E-02 0.903992E-04 -0.195458E-01 + atom # 314 + Hellmann-Feynman : -0.682468E-01 -0.393246E-01 0.558886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836581E-05 0.488968E-05 0.980474E-04 + Hartree pot. SCF incomplete : 0.179921E-06 0.540626E-06 -0.674681E-06 + Pulay + GGA : 0.679331E-01 0.391438E-01 -0.561353E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.305093E-03 -0.175357E-03 -0.237011E-02 + atom # 315 + Hellmann-Feynman : -0.745288E-02 0.942412E-02 0.454852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.903882E-05 0.362978E-05 0.215237E-03 + Hartree pot. SCF incomplete : -0.663060E-06 -0.136561E-05 -0.342035E-06 + Pulay + GGA : 0.742580E-02 -0.945940E-02 -0.456396E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.367822E-04 -0.330105E-04 -0.132955E-02 + atom # 316 + Hellmann-Feynman : -0.151222E-01 -0.643600E-01 -0.461510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352783E-05 0.748507E-06 -0.116029E-03 + Hartree pot. SCF incomplete : -0.117171E-05 -0.401304E-06 -0.562556E-06 + Pulay + GGA : 0.149798E-01 0.641595E-01 0.459426E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.140017E-03 -0.200136E-03 -0.220103E-02 + atom # 317 + Hellmann-Feynman : 0.103479E+00 0.597226E-01 0.721813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.619639E-04 0.356421E-04 0.365189E-03 + Hartree pot. SCF incomplete : -0.951993E-07 0.112202E-06 0.311338E-06 + Pulay + GGA : -0.102169E+00 -0.589868E-01 -0.725299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.137158E-02 0.771543E-03 -0.312080E-02 + atom # 318 + Hellmann-Feynman : -0.925233E-02 -0.950346E-01 -0.521744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164236E-04 0.162418E-05 -0.245665E-03 + Hartree pot. SCF incomplete : -0.366312E-06 0.796224E-07 0.152750E-05 + Pulay + GGA : 0.930453E-02 0.949530E-01 0.518700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.354166E-04 -0.799023E-04 -0.328818E-02 + atom # 319 + Hellmann-Feynman : 0.899115E-02 -0.119593E+00 0.119418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985221E-05 -0.578834E-05 -0.122474E-03 + Hartree pot. SCF incomplete : 0.344882E-06 -0.112071E-06 -0.121743E-05 + Pulay + GGA : -0.896638E-02 0.119523E+00 -0.122659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.349689E-04 -0.761819E-04 -0.336514E-02 + atom # 320 + Hellmann-Feynman : 0.357765E-01 0.205391E-01 -0.141545E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840016E-05 0.332055E-04 0.667835E-02 + Hartree pot. SCF incomplete : 0.963063E-06 0.606607E-06 -0.748389E-06 + Pulay + GGA : -0.338491E-01 -0.194135E-01 0.142323E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.191989E-02 0.115948E-02 0.845317E-01 + atom # 321 + Hellmann-Feynman : 0.727533E-01 0.859056E-01 0.248497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.485512E-04 0.103231E-03 0.207884E-02 + Hartree pot. SCF incomplete : 0.219232E-07 -0.220320E-06 -0.187157E-05 + Pulay + GGA : -0.718052E-01 -0.854294E-01 -0.257511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.996681E-03 0.579232E-03 -0.693696E-02 + atom # 322 + Hellmann-Feynman : 0.739196E-01 0.738308E-01 -0.211563E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114796E-02 0.387976E-03 -0.694147E-02 + Hartree pot. SCF incomplete : 0.364591E-06 0.424804E-06 0.194618E-05 + Pulay + GGA : -0.704666E-01 -0.728987E-01 0.217754E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.230540E-02 0.132049E-02 0.549730E-01 + atom # 323 + Hellmann-Feynman : -0.141179E-01 -0.202398E-01 0.192440E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131178E-03 -0.192434E-03 0.533629E-02 + Hartree pot. SCF incomplete : 0.108052E-07 0.121902E-05 0.111735E-05 + Pulay + GGA : 0.136984E-01 0.199725E-01 -0.193271E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.288343E-03 -0.458516E-03 -0.297166E-02 + atom # 324 + Hellmann-Feynman : -0.139183E+00 -0.468027E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.642046E-03 0.270380E-03 -0.198479E-02 + Hartree pot. SCF incomplete : 0.841101E-06 0.687358E-07 0.134149E-06 + Pulay + GGA : 0.133679E+00 0.457675E-01 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.486119E-02 -0.764729E-03 -0.670395E-01 + atom # 325 + Hellmann-Feynman : 0.548476E-01 -0.489144E-01 -0.102022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574316E-06 -0.885926E-05 0.516279E-04 + Hartree pot. SCF incomplete : 0.109556E-05 -0.235512E-05 -0.293100E-05 + Pulay + GGA : -0.549392E-01 0.489444E-01 0.100989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.899338E-04 0.187669E-04 -0.984433E-03 + atom # 326 + Hellmann-Feynman : -0.240443E-01 -0.701206E-01 -0.153342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672871E-05 -0.252600E-06 -0.143978E-02 + Hartree pot. SCF incomplete : 0.222598E-06 -0.318267E-06 -0.161843E-05 + Pulay + GGA : 0.239315E-01 0.674034E-01 0.127425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.119326E-03 -0.271773E-02 -0.273577E-01 + atom # 327 + Hellmann-Feynman : -0.692030E-01 -0.297088E-01 -0.702525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365246E-05 -0.380515E-06 -0.270163E-03 + Hartree pot. SCF incomplete : -0.239767E-06 0.110699E-05 0.114723E-05 + Pulay + GGA : 0.683461E-01 0.279522E-01 0.683254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.853568E-03 -0.175584E-02 -0.195403E-01 + atom # 328 + Hellmann-Feynman : 0.369925E-02 -0.413987E-01 0.533781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164162E-04 -0.104541E-04 0.823805E-04 + Hartree pot. SCF incomplete : -0.997617E-06 -0.660341E-06 -0.122714E-05 + Pulay + GGA : -0.384633E-02 0.416049E-01 -0.535828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.164500E-03 0.195139E-03 -0.196649E-02 + atom # 329 + Hellmann-Feynman : 0.448356E-02 -0.111542E-01 0.454826E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202349E-05 -0.875902E-05 0.215101E-03 + Hartree pot. SCF incomplete : -0.290332E-06 0.148867E-05 -0.101823E-05 + Pulay + GGA : -0.453181E-02 0.111486E-01 -0.456369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.505556E-04 -0.128436E-04 -0.132908E-02 + atom # 330 + Hellmann-Feynman : -0.633427E-01 0.191007E-01 -0.461499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237234E-05 0.274935E-05 -0.116292E-03 + Hartree pot. SCF incomplete : -0.109763E-05 0.222548E-07 -0.129783E-05 + Pulay + GGA : 0.630964E-01 -0.191220E-01 0.459417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.244987E-03 -0.185796E-04 -0.219949E-02 + atom # 331 + Hellmann-Feynman : 0.130778E+00 -0.435606E-02 0.607718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144753E-04 -0.149215E-04 0.250559E-03 + Hartree pot. SCF incomplete : -0.371761E-06 0.354423E-07 -0.137667E-06 + Pulay + GGA : -0.130884E+00 0.456282E-02 -0.613286E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.919250E-04 0.191877E-03 -0.531735E-02 + atom # 332 + Hellmann-Feynman : -0.869544E-01 0.395787E-01 -0.521735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718310E-05 -0.161537E-04 -0.246777E-03 + Hartree pot. SCF incomplete : -0.117836E-06 -0.335425E-06 0.106333E-05 + Pulay + GGA : 0.869034E-01 -0.394956E-01 0.518678E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.583238E-04 0.667074E-04 -0.330258E-02 + atom # 333 + Hellmann-Feynman : -0.992053E-01 0.675389E-01 0.119423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895846E-06 0.103030E-04 -0.124100E-03 + Hartree pot. SCF incomplete : 0.377402E-06 -0.149529E-06 -0.991144E-06 + Pulay + GGA : 0.991499E-01 -0.674980E-01 -0.122686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.560046E-04 0.511381E-04 -0.338790E-02 + atom # 334 + Hellmann-Feynman : 0.985676E-01 0.393255E-01 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.340559E-04 0.147873E-03 0.617200E-02 + Hartree pot. SCF incomplete : 0.298870E-06 0.578470E-06 -0.329840E-06 + Pulay + GGA : -0.973785E-01 -0.397484E-01 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.122346E-02 -0.274467E-03 0.846030E-01 + atom # 335 + Hellmann-Feynman : 0.110979E+00 0.199845E-01 0.248441E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114285E-03 -0.674032E-05 0.207858E-02 + Hartree pot. SCF incomplete : -0.570170E-07 0.292499E-06 -0.204569E-05 + Pulay + GGA : -0.110122E+00 -0.193991E-01 -0.257449E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.970923E-03 0.578882E-03 -0.693161E-02 + atom # 336 + Hellmann-Feynman : 0.101289E+00 0.269251E-01 -0.211552E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257233E-03 -0.116056E-02 -0.692411E-02 + Hartree pot. SCF incomplete : 0.559918E-06 0.997246E-07 0.211409E-05 + Pulay + GGA : -0.987279E-01 -0.245000E-01 0.217742E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.230434E-02 0.126465E-02 0.549754E-01 + atom # 337 + Hellmann-Feynman : -0.816471E-01 -0.225381E-01 0.191172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288792E-03 -0.265798E-03 0.524581E-02 + Hartree pot. SCF incomplete : 0.288495E-06 0.679665E-06 0.206881E-06 + Pulay + GGA : 0.779597E-01 0.226152E-01 -0.192188E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.339829E-02 -0.188100E-03 -0.492169E-02 + atom # 338 + Hellmann-Feynman : -0.159139E+00 -0.232891E-01 0.144640E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707895E-03 -0.196879E-03 -0.122570E-02 + Hartree pot. SCF incomplete : 0.296427E-06 -0.836631E-07 0.286383E-05 + Pulay + GGA : 0.152224E+00 0.227271E-01 -0.145251E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.620704E-02 -0.758978E-03 -0.623282E-01 + atom # 339 + Hellmann-Feynman : -0.132085E-02 -0.759296E-01 -0.159124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436594E-06 0.106349E-04 0.308116E-04 + Hartree pot. SCF incomplete : 0.178266E-05 0.913837E-07 -0.169685E-05 + Pulay + GGA : 0.122312E-02 0.760175E-01 0.158348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.963819E-04 0.986911E-04 -0.746490E-03 + atom # 340 + Hellmann-Feynman : -0.541152E-01 0.546642E-02 -0.207879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239771E-04 0.159128E-04 -0.142723E-02 + Hartree pot. SCF incomplete : -0.359684E-07 -0.165477E-06 -0.122742E-05 + Pulay + GGA : 0.524377E-01 -0.465620E-02 0.178220E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.170143E-02 0.825972E-03 -0.310875E-01 + atom # 341 + Hellmann-Feynman : -0.570996E-01 -0.162931E-01 -0.679372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269019E-04 0.122012E-04 -0.282874E-03 + Hartree pot. SCF incomplete : 0.131579E-05 -0.467376E-06 0.652827E-06 + Pulay + GGA : 0.553143E-01 0.155030E-01 0.661565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.181090E-02 -0.778442E-03 -0.180890E-01 + atom # 342 + Hellmann-Feynman : -0.817723E-02 -0.580968E-01 0.427458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621176E-05 0.427669E-05 0.113207E-03 + Hartree pot. SCF incomplete : -0.622943E-06 0.521255E-06 -0.220303E-05 + Pulay + GGA : 0.795992E-02 0.581804E-01 -0.429311E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.211723E-03 0.884362E-04 -0.174218E-02 + atom # 343 + Hellmann-Feynman : 0.151745E-01 -0.578994E-02 0.444339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142529E-04 0.117652E-04 0.179925E-03 + Hartree pot. SCF incomplete : 0.193027E-05 -0.528309E-06 -0.930317E-06 + Pulay + GGA : -0.154150E-01 0.574905E-02 -0.445790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.224245E-03 -0.296452E-04 -0.127200E-02 + atom # 344 + Hellmann-Feynman : 0.146743E-01 -0.741116E-01 -0.488462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.718511E-05 0.901853E-05 -0.115432E-03 + Hartree pot. SCF incomplete : -0.202145E-06 0.123427E-05 -0.176655E-05 + Pulay + GGA : -0.149784E-01 0.741735E-01 0.486258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.297026E-03 0.721145E-04 -0.232088E-02 + atom # 345 + Hellmann-Feynman : 0.739324E-01 -0.176539E-01 0.765465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352955E-04 -0.884263E-05 0.211468E-03 + Hartree pot. SCF incomplete : -0.489151E-07 0.298243E-06 0.582018E-06 + Pulay + GGA : -0.739563E-01 0.177997E-01 -0.771334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.591692E-04 0.137248E-03 -0.565704E-02 + atom # 346 + Hellmann-Feynman : -0.585587E-01 -0.190946E-01 -0.477655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126794E-04 -0.216739E-05 -0.218336E-03 + Hartree pot. SCF incomplete : 0.107597E-06 -0.391042E-06 0.108227E-05 + Pulay + GGA : 0.583136E-01 0.190413E-01 0.474685E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.232358E-03 -0.558429E-04 -0.318788E-02 + atom # 347 + Hellmann-Feynman : 0.603654E-03 -0.344819E-01 0.153681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867148E-05 -0.428380E-05 -0.169817E-03 + Hartree pot. SCF incomplete : -0.556668E-06 0.369202E-06 -0.112812E-05 + Pulay + GGA : -0.478265E-03 0.345157E-01 -0.157699E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.116161E-03 0.298710E-04 -0.418863E-02 + atom # 348 + Hellmann-Feynman : 0.999736E-01 -0.576853E-01 -0.142923E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125488E-03 -0.158784E-02 0.893461E-02 + Hartree pot. SCF incomplete : 0.181401E-06 0.367638E-06 -0.503869E-06 + Pulay + GGA : -0.101835E+00 0.593255E-01 0.143672E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.173526E-02 0.527989E-04 0.838283E-01 + atom # 349 + Hellmann-Feynman : 0.190587E+00 0.207930E-01 0.258555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155432E-04 0.114746E-04 0.181259E-02 + Hartree pot. SCF incomplete : -0.187959E-06 -0.275354E-06 -0.247813E-05 + Pulay + GGA : -0.190187E+00 -0.209475E-01 -0.269086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.384479E-03 -0.143308E-03 -0.872145E-02 + atom # 350 + Hellmann-Feynman : 0.253027E+00 -0.307002E-01 -0.199844E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.565702E-03 -0.160282E-02 -0.843854E-02 + Hartree pot. SCF incomplete : 0.579858E-06 0.327040E-06 0.117946E-05 + Pulay + GGA : -0.255890E+00 0.331029E-01 0.205707E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.229674E-02 0.800223E-03 0.501969E-01 + atom # 351 + Hellmann-Feynman : 0.835371E-02 -0.467167E-02 0.182534E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147205E-03 -0.103669E-03 0.546327E-02 + Hartree pot. SCF incomplete : 0.715198E-06 -0.417195E-06 0.434853E-06 + Pulay + GGA : -0.914566E-02 0.512655E-02 -0.183456E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.644030E-03 0.350796E-03 -0.375686E-02 + atom # 352 + Hellmann-Feynman : -0.880306E-01 0.509161E-01 0.144701E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432628E-03 -0.290456E-03 -0.223029E-02 + Hartree pot. SCF incomplete : -0.180174E-06 0.932705E-07 0.172180E-05 + Pulay + GGA : 0.839626E-01 -0.485652E-01 -0.145310E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.363553E-02 0.206045E-02 -0.631096E-01 + atom # 353 + Hellmann-Feynman : -0.349067E-03 0.202637E-03 -0.120464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489768E-05 0.323762E-05 0.577598E-04 + Hartree pot. SCF incomplete : 0.525871E-05 -0.305938E-05 -0.829683E-05 + Pulay + GGA : 0.334300E-03 -0.194659E-03 0.119693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.144056E-04 0.815660E-05 -0.721677E-03 + atom # 354 + Hellmann-Feynman : -0.433679E-01 -0.312535E-01 -0.240519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105583E-04 -0.168780E-04 -0.141510E-02 + Hartree pot. SCF incomplete : 0.191995E-06 -0.390147E-06 -0.240019E-05 + Pulay + GGA : 0.409279E-01 0.300543E-01 0.211231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.242920E-02 -0.121646E-02 -0.307054E-01 + atom # 355 + Hellmann-Feynman : 0.303006E-01 -0.175360E-01 -0.673554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102373E-04 -0.591490E-05 -0.282359E-03 + Hartree pot. SCF incomplete : -0.130098E-05 0.778136E-06 0.290988E-05 + Pulay + GGA : -0.297061E-01 0.171591E-01 0.654616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.603400E-03 -0.382067E-03 -0.192171E-01 + atom # 356 + Hellmann-Feynman : 0.847266E-01 -0.488758E-01 0.422094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.613698E-05 -0.415558E-05 0.592402E-04 + Hartree pot. SCF incomplete : -0.276183E-05 0.160572E-05 -0.548000E-05 + Pulay + GGA : -0.847846E-01 0.489135E-01 -0.423363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.546959E-04 0.352316E-04 -0.121569E-02 + atom # 357 + Hellmann-Feynman : -0.497505E-02 -0.452108E-01 0.462870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.731215E-05 -0.157316E-04 0.193237E-03 + Hartree pot. SCF incomplete : -0.576177E-06 -0.621692E-06 -0.426991E-06 + Pulay + GGA : 0.492416E-02 0.453442E-01 -0.463922E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.441529E-04 0.117097E-03 -0.859523E-03 + atom # 358 + Hellmann-Feynman : -0.114504E-01 0.654924E-02 -0.387183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144448E-04 -0.885613E-05 -0.107648E-03 + Hartree pot. SCF incomplete : 0.130690E-05 -0.810250E-06 0.625890E-06 + Pulay + GGA : 0.112901E-01 -0.645619E-02 0.385664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.144575E-03 0.833805E-04 -0.162565E-02 + atom # 359 + Hellmann-Feynman : -0.185151E-02 0.101305E-02 0.630936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104813E-04 0.813305E-05 0.375822E-03 + Hartree pot. SCF incomplete : -0.534645E-06 0.308897E-06 -0.534070E-06 + Pulay + GGA : 0.192113E-02 -0.104928E-02 -0.636524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.586008E-04 -0.277855E-04 -0.521318E-02 + atom # 360 + Hellmann-Feynman : -0.916703E-02 -0.293923E-01 -0.414915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271549E-05 0.970377E-05 -0.242913E-03 + Hartree pot. SCF incomplete : 0.141102E-06 -0.238837E-06 0.145992E-05 + Pulay + GGA : 0.923217E-02 0.294146E-01 0.412653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.679877E-04 0.317722E-04 -0.250359E-02 + atom # 361 + Hellmann-Feynman : 0.377508E-01 -0.217658E-01 0.102725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181964E-05 -0.368226E-06 -0.228326E-03 + Hartree pot. SCF incomplete : -0.410181E-06 0.235094E-06 -0.137417E-05 + Pulay + GGA : -0.377595E-01 0.217885E-01 -0.106247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.108727E-04 0.226468E-04 -0.375112E-02 + atom # 362 + Hellmann-Feynman : 0.718176E-01 -0.417341E-01 -0.144750E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.476485E-03 -0.236732E-03 0.544584E-02 + Hartree pot. SCF incomplete : -0.565120E-06 0.329593E-06 -0.110765E-05 + Pulay + GGA : -0.721277E-01 0.419056E-01 0.145549E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.165868E-03 -0.648995E-04 0.854144E-01 + atom # 363 + Hellmann-Feynman : 0.644708E-01 -0.435380E-01 0.238469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397593E-04 0.288729E-04 0.205293E-02 + Hartree pot. SCF incomplete : -0.976368E-07 -0.404994E-06 -0.135232E-05 + Pulay + GGA : -0.644618E-01 0.434237E-01 -0.248146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.486566E-04 -0.857738E-04 -0.762616E-02 + atom # 364 + Hellmann-Feynman : 0.477330E-01 -0.277748E-01 -0.183927E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109275E-02 -0.609119E-03 -0.741178E-02 + Hartree pot. SCF incomplete : 0.357479E-06 -0.223080E-06 0.177019E-05 + Pulay + GGA : -0.488536E-01 0.284127E-01 0.190031E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : -0.275075E-04 0.286419E-04 0.536287E-01 + atom # 365 + Hellmann-Feynman : 0.157759E-04 0.980787E-02 0.182528E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131875E-10 0.151239E-03 0.546338E-02 + Hartree pot. SCF incomplete : 0.467519E-06 0.205440E-06 -0.125022E-05 + Pulay + GGA : -0.152709E-04 -0.107257E-01 -0.183450E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.972589E-06 -0.766347E-03 -0.375975E-02 + atom # 366 + Hellmann-Feynman : 0.283140E-01 0.164200E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212514E-03 0.815841E-04 -0.305082E-02 + Hartree pot. SCF incomplete : -0.769805E-06 -0.223274E-06 0.140319E-05 + Pulay + GGA : -0.279956E-01 -0.162382E-01 -0.145047E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.530174E-03 0.263157E-03 -0.640697E-01 + atom # 367 + Hellmann-Feynman : -0.128393E-04 -0.404748E-03 -0.120424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758988E-08 -0.503954E-05 0.580006E-04 + Hartree pot. SCF incomplete : 0.202141E-05 0.166133E-05 -0.907288E-05 + Pulay + GGA : 0.103363E-04 0.392632E-03 0.119651E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.473984E-06 -0.154947E-04 -0.724194E-03 + atom # 368 + Hellmann-Feynman : 0.539435E-05 0.448153E-04 -0.239455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.401382E-08 -0.272440E-07 -0.140145E-02 + Hartree pot. SCF incomplete : 0.123763E-06 -0.757948E-07 0.194717E-06 + Pulay + GGA : -0.590539E-05 -0.861543E-04 0.212707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.391290E-06 -0.414420E-04 -0.281485E-01 + atom # 369 + Hellmann-Feynman : 0.542224E-01 0.312902E-01 -0.648756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205517E-05 -0.111168E-05 -0.287731E-03 + Hartree pot. SCF incomplete : -0.304165E-05 -0.938447E-06 0.227440E-05 + Pulay + GGA : -0.532740E-01 -0.307735E-01 0.634037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.943309E-03 0.514604E-03 -0.150044E-01 + atom # 370 + Hellmann-Feynman : 0.661166E-05 0.978232E-01 0.422107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181596E-07 0.754694E-05 0.601838E-04 + Hartree pot. SCF incomplete : -0.909034E-06 -0.112175E-05 0.157980E-06 + Pulay + GGA : -0.480524E-05 -0.978827E-01 -0.423386E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.879228E-06 -0.530075E-04 -0.121792E-02 + atom # 371 + Hellmann-Feynman : 0.143664E-04 0.262348E-04 0.362304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147153E-07 0.469360E-06 0.183719E-03 + Hartree pot. SCF incomplete : 0.432950E-05 -0.120503E-05 -0.337956E-06 + Pulay + GGA : -0.176157E-04 -0.231791E-04 -0.363284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.106548E-05 0.232006E-05 -0.795754E-03 + atom # 372 + Hellmann-Feynman : 0.196331E-01 0.113882E-01 -0.383667E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120409E-04 -0.695766E-05 -0.125516E-03 + Hartree pot. SCF incomplete : 0.457551E-05 0.892263E-06 0.265163E-05 + Pulay + GGA : -0.197563E-01 -0.114523E-01 0.382456E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.130745E-03 -0.701618E-04 -0.133393E-02 + atom # 373 + Hellmann-Feynman : -0.104695E-04 -0.213075E-02 0.630927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224236E-07 -0.123321E-04 0.374550E-03 + Hartree pot. SCF incomplete : -0.105226E-06 -0.541965E-06 -0.134824E-05 + Pulay + GGA : 0.745638E-05 0.226137E-02 -0.636522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.314080E-05 0.117739E-03 -0.522250E-02 + atom # 374 + Hellmann-Feynman : -0.142108E-04 0.825993E-05 -0.370112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185635E-08 -0.639100E-06 -0.219003E-03 + Hartree pot. SCF incomplete : 0.351156E-07 -0.143761E-07 -0.110264E-05 + Pulay + GGA : 0.131975E-04 -0.753117E-07 0.367820E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.980025E-06 0.753114E-05 -0.251145E-02 + atom # 375 + Hellmann-Feynman : 0.266006E-01 0.153171E-01 0.110279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187715E-04 -0.118638E-04 -0.143948E-03 + Hartree pot. SCF incomplete : 0.332361E-06 -0.228927E-07 0.929367E-07 + Pulay + GGA : -0.265617E-01 -0.152679E-01 -0.113928E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.205063E-04 0.373559E-04 -0.379240E-02 + atom # 376 + Hellmann-Feynman : -0.106144E-03 0.830381E-01 -0.144751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170240E-06 0.591761E-03 0.545076E-02 + Hartree pot. SCF incomplete : -0.844662E-07 -0.535354E-06 -0.139563E-05 + Pulay + GGA : 0.377602E-04 -0.833138E-01 0.145550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.682975E-04 0.315552E-03 0.854012E-01 + atom # 377 + Hellmann-Feynman : -0.109716E-04 -0.156723E-03 0.333855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150557E-06 0.308349E-05 0.210056E-02 + Hartree pot. SCF incomplete : 0.156207E-06 -0.915639E-07 -0.589445E-06 + Pulay + GGA : 0.671974E-05 0.163096E-03 -0.343599E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.424618E-05 0.936467E-05 -0.764479E-02 + atom # 378 + Hellmann-Feynman : 0.183133E-01 0.103326E-01 -0.179685E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170729E-03 0.114910E-03 -0.651374E-02 + Hartree pot. SCF incomplete : -0.141116E-06 0.199986E-07 0.183708E-05 + Pulay + GGA : -0.183590E-01 -0.104129E-01 0.185799E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.124873E-03 0.346332E-04 0.546332E-01 + atom # 379 + Hellmann-Feynman : -0.605103E-01 -0.592140E-01 0.191177E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695716E-04 0.354627E-03 0.524568E-02 + Hartree pot. SCF incomplete : 0.106930E-06 0.937755E-06 -0.191487E-05 + Pulay + GGA : 0.587354E-01 0.559753E-01 -0.192194E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.184436E-02 -0.288308E-02 -0.492111E-02 + atom # 380 + Hellmann-Feynman : -0.141959E-04 -0.101440E+00 0.144703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209551E-08 0.458373E-03 -0.223012E-02 + Hartree pot. SCF incomplete : -0.196594E-06 -0.568153E-06 0.265500E-05 + Pulay + GGA : 0.146241E-04 0.967391E-01 -0.145312E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.229551E-06 -0.424315E-02 -0.631023E-01 + atom # 381 + Hellmann-Feynman : -0.664803E-01 0.368578E-01 -0.159100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849815E-05 -0.460865E-05 0.310888E-04 + Hartree pot. SCF incomplete : -0.173514E-05 0.213173E-05 -0.447910E-05 + Pulay + GGA : 0.665132E-01 -0.369878E-01 0.158329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.396322E-04 -0.132538E-03 -0.744743E-03 + atom # 382 + Hellmann-Feynman : -0.487724E-01 -0.218995E-01 -0.240549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922295E-05 0.174828E-04 -0.141491E-02 + Hartree pot. SCF incomplete : 0.224184E-06 0.170904E-06 0.739858E-06 + Pulay + GGA : 0.465476E-01 0.203229E-01 0.211257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.223377E-02 -0.155894E-02 -0.307064E-01 + atom # 383 + Hellmann-Feynman : -0.940017E-05 0.350022E-01 -0.673582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.596697E-08 0.119188E-04 -0.282161E-03 + Hartree pot. SCF incomplete : -0.646371E-06 -0.791640E-06 -0.189256E-05 + Pulay + GGA : 0.961102E-05 -0.343474E-01 0.654648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.441489E-06 0.665922E-03 -0.192172E-01 + atom # 384 + Hellmann-Feynman : -0.544463E-01 0.219980E-01 0.427456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.726896E-05 0.478106E-05 0.115052E-03 + Hartree pot. SCF incomplete : 0.769401E-06 -0.132599E-05 -0.126525E-05 + Pulay + GGA : 0.544062E-01 -0.222184E-01 -0.429306E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.320831E-04 -0.216984E-03 -0.173588E-02 + atom # 385 + Hellmann-Feynman : -0.416395E-01 0.183056E-01 0.462908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101921E-04 0.148749E-04 0.193519E-03 + Hartree pot. SCF incomplete : 0.416099E-05 -0.194852E-05 -0.513539E-06 + Pulay + GGA : 0.417269E-01 -0.184119E-01 -0.463959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.814067E-04 -0.933452E-04 -0.858100E-03 + atom # 386 + Hellmann-Feynman : -0.178835E-04 -0.131995E-01 -0.387219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657965E-08 0.176085E-04 -0.106680E-03 + Hartree pot. SCF incomplete : 0.232335E-05 0.900880E-06 0.389629E-05 + Pulay + GGA : 0.147475E-04 0.130184E-01 0.385698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.819258E-06 -0.162644E-03 -0.162352E-02 + atom # 387 + Hellmann-Feynman : 0.216540E-01 0.729385E-01 0.765493E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257180E-04 -0.235218E-04 0.212319E-03 + Hartree pot. SCF incomplete : 0.137066E-06 -0.456526E-06 -0.210273E-06 + Pulay + GGA : -0.215557E-01 -0.729266E-01 -0.771358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.727567E-04 -0.121061E-04 -0.565246E-02 + atom # 388 + Hellmann-Feynman : -0.301020E-01 0.683570E-02 -0.414873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106105E-04 -0.280590E-05 -0.242864E-03 + Hartree pot. SCF incomplete : -0.121818E-06 0.431065E-07 -0.169788E-05 + Pulay + GGA : 0.301452E-01 -0.675562E-02 0.412626E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.537045E-04 0.773207E-04 -0.249181E-02 + atom # 389 + Hellmann-Feynman : -0.417792E-05 0.436935E-01 0.102702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145975E-07 -0.925702E-06 -0.227484E-03 + Hartree pot. SCF incomplete : -0.602339E-07 -0.206187E-06 0.281121E-06 + Pulay + GGA : 0.257489E-05 -0.436499E-01 -0.106212E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.167786E-05 0.424423E-04 -0.373749E-02 + atom # 390 + Hellmann-Feynman : 0.274005E-03 0.115905E+00 -0.142922E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136429E-02 0.989848E-03 0.895941E-02 + Hartree pot. SCF incomplete : 0.363046E-06 0.129266E-07 -0.712264E-06 + Pulay + GGA : 0.171220E-03 -0.118364E+00 0.143670E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.918702E-03 -0.146928E-02 0.837715E-01 + atom # 391 + Hellmann-Feynman : -0.535115E-02 0.774607E-01 0.238530E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403389E-04 0.203764E-04 0.205118E-02 + Hartree pot. SCF incomplete : -0.407557E-06 0.283488E-07 -0.101702E-05 + Pulay + GGA : 0.523353E-02 -0.773162E-01 -0.248221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.776861E-04 0.164891E-03 -0.764092E-02 + atom # 392 + Hellmann-Feynman : 0.115886E-03 0.548659E-01 -0.183934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.547904E-06 0.126808E-02 -0.740920E-02 + Hartree pot. SCF incomplete : 0.764261E-07 0.279718E-06 0.222910E-05 + Pulay + GGA : -0.830397E-04 -0.561482E-01 0.190042E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.334706E-04 -0.139612E-04 0.536686E-01 + atom # 393 + Hellmann-Feynman : -0.432334E-01 -0.143952E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102844E-03 0.261882E-03 0.489257E-02 + Hartree pot. SCF incomplete : 0.259635E-06 0.206874E-07 -0.183980E-05 + Pulay + GGA : 0.409466E-01 0.137901E+00 -0.199156E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.218378E-02 -0.578989E-02 -0.423486E-02 + atom # 394 + Hellmann-Feynman : -0.998303E-01 -0.126026E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218887E-03 0.649917E-03 -0.122592E-02 + Hartree pot. SCF incomplete : 0.304475E-07 0.153693E-08 0.335933E-05 + Pulay + GGA : 0.958850E-01 0.120312E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.372635E-02 -0.506348E-02 -0.623352E-01 + atom # 395 + Hellmann-Feynman : 0.608644E-01 -0.491185E-01 -0.607344E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241631E-04 0.111885E-05 0.315457E-04 + Hartree pot. SCF incomplete : 0.130764E-05 0.158569E-05 -0.237574E-05 + Pulay + GGA : -0.608838E-01 0.490401E-01 0.597969E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.422313E-04 -0.756934E-04 -0.908385E-03 + atom # 396 + Hellmann-Feynman : -0.222885E-01 -0.495898E-01 -0.207861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181356E-05 -0.288611E-04 -0.142715E-02 + Hartree pot. SCF incomplete : -0.267358E-06 0.200887E-06 -0.187684E-05 + Pulay + GGA : 0.221913E-01 0.476689E-01 0.178204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.956807E-04 -0.194953E-02 -0.310865E-01 + atom # 397 + Hellmann-Feynman : -0.426518E-01 -0.413444E-01 -0.679426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.290002E-05 -0.290790E-04 -0.282441E-03 + Hartree pot. SCF incomplete : 0.148562E-05 -0.652109E-06 0.305782E-05 + Pulay + GGA : 0.411023E-01 0.401458E-01 0.661613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.155088E-02 -0.122834E-02 -0.180923E-01 + atom # 398 + Hellmann-Feynman : 0.904114E-01 -0.158619E-01 0.495051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196598E-05 0.873360E-05 0.117584E-03 + Hartree pot. SCF incomplete : 0.690083E-06 -0.185504E-05 -0.210366E-05 + Pulay + GGA : -0.905835E-01 0.156091E-01 -0.497816E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.173358E-03 -0.245912E-03 -0.264933E-02 + atom # 399 + Hellmann-Feynman : 0.262172E-02 0.160756E-01 0.444333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167946E-04 0.758890E-05 0.179730E-03 + Hartree pot. SCF incomplete : -0.335319E-06 0.175604E-05 -0.195753E-07 + Pulay + GGA : -0.277457E-02 -0.162618E-01 -0.445784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.136399E-03 -0.176822E-03 -0.127183E-02 + atom # 400 + Hellmann-Feynman : -0.569433E-01 0.497525E-01 -0.488451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113787E-04 0.267784E-05 -0.114178E-03 + Hartree pot. SCF incomplete : -0.754861E-06 0.498667E-05 0.166553E-05 + Pulay + GGA : 0.568479E-01 -0.500507E-01 0.486240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.847294E-04 -0.290563E-03 -0.232381E-02 + atom # 401 + Hellmann-Feynman : -0.546008E-01 0.664605E-01 0.799854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293124E-04 0.454031E-04 0.385763E-03 + Hartree pot. SCF incomplete : 0.210856E-07 -0.493756E-07 0.100172E-05 + Pulay + GGA : 0.556476E-01 -0.656377E-01 -0.803715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : 0.107615E-02 0.868183E-03 -0.347411E-02 + atom # 402 + Hellmann-Feynman : -0.457027E-01 -0.410507E-01 -0.477733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623751E-05 0.129525E-04 -0.216812E-03 + Hartree pot. SCF incomplete : 0.169553E-06 0.225104E-06 0.746030E-06 + Pulay + GGA : 0.455222E-01 0.408806E-01 0.474790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.174115E-03 -0.156884E-03 -0.315863E-02 + atom # 403 + Hellmann-Feynman : -0.295804E-01 0.178622E-01 0.153629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.535091E-05 -0.228188E-05 -0.166154E-03 + Hartree pot. SCF incomplete : -0.235431E-06 -0.329358E-06 -0.561520E-06 + Pulay + GGA : 0.296621E-01 -0.177511E-01 -0.157602E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.761245E-04 0.108525E-03 -0.414019E-02 + atom # 404 + Hellmann-Feynman : 0.239685E+00 0.311890E+00 -0.145599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267448E-03 0.187950E-02 0.431158E-02 + Hartree pot. SCF incomplete : 0.185123E-07 -0.899526E-07 -0.267189E-06 + Pulay + GGA : -0.241224E+00 -0.317701E+00 0.146380E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.180643E-02 -0.393084E-02 0.824559E-01 + atom # 405 + Hellmann-Feynman : 0.113230E+00 0.154679E+00 0.258423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.527941E-06 -0.185979E-04 0.181122E-02 + Hartree pot. SCF incomplete : -0.330356E-06 0.223765E-06 -0.207617E-05 + Pulay + GGA : -0.113146E+00 -0.154165E+00 -0.268971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.827409E-04 0.495919E-03 -0.873828E-02 + atom # 406 + Hellmann-Feynman : 0.999075E-01 0.234173E+00 -0.199870E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113616E-02 0.132862E-02 -0.848210E-02 + Hartree pot. SCF incomplete : 0.300349E-06 0.220361E-06 0.113316E-05 + Pulay + GGA : -0.991721E-01 -0.237853E+00 0.205731E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.400404E-03 -0.235102E-02 0.501292E-01 + atom # 407 + Hellmann-Feynman : -0.146414E+00 0.347540E-01 0.198238E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294644E-03 -0.701813E-04 0.489272E-02 + Hartree pot. SCF incomplete : 0.365846E-06 -0.142908E-06 -0.149315E-05 + Pulay + GGA : 0.140033E+00 -0.337146E-01 -0.199151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.608666E-02 0.969104E-03 -0.423562E-02 + atom # 408 + Hellmann-Feynman : -0.110412E+00 -0.636709E-01 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597938E-03 0.304263E-03 -0.952670E-03 + Hartree pot. SCF incomplete : -0.596866E-06 0.348889E-07 0.394727E-05 + Pulay + GGA : 0.104974E+00 0.605246E-01 -0.144833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.484061E-02 -0.284202E-02 -0.610313E-01 + atom # 409 + Hellmann-Feynman : -0.120888E-01 0.772440E-01 -0.607227E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117611E-04 -0.205535E-04 0.313491E-04 + Hartree pot. SCF incomplete : -0.511218E-06 0.491320E-06 -0.249303E-05 + Pulay + GGA : 0.120140E-01 -0.772220E-01 0.597833E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.870628E-04 0.191172E-05 -0.910548E-03 + atom # 410 + Hellmann-Feynman : -0.114849E+00 -0.663185E-01 -0.209900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231792E-05 -0.144368E-05 -0.144456E-02 + Hartree pot. SCF incomplete : -0.105388E-06 0.343809E-06 -0.160025E-05 + Pulay + GGA : 0.111345E+00 0.642521E-01 0.179095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.350681E-02 -0.206758E-02 -0.322502E-01 + atom # 411 + Hellmann-Feynman : -0.293302E-02 -0.174865E-02 -0.675390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176846E-04 -0.102165E-04 -0.284030E-03 + Hartree pot. SCF incomplete : 0.875012E-06 0.104552E-05 0.160464E-06 + Pulay + GGA : 0.199036E-02 0.117137E-02 0.654912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.959466E-03 -0.586458E-03 -0.207623E-01 + atom # 412 + Hellmann-Feynman : 0.314726E-01 0.862253E-01 0.495079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570505E-05 -0.569213E-05 0.116833E-03 + Hartree pot. SCF incomplete : -0.376140E-07 0.823462E-06 -0.606092E-06 + Pulay + GGA : -0.317796E-01 -0.862411E-01 -0.497849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.301376E-03 -0.206870E-04 -0.265428E-02 + atom # 413 + Hellmann-Feynman : 0.492241E-02 0.281603E-02 0.448127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481759E-05 0.328113E-05 0.210173E-03 + Hartree pot. SCF incomplete : 0.101397E-05 -0.111620E-05 -0.102595E-05 + Pulay + GGA : -0.507594E-02 -0.290255E-02 -0.449635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.147699E-03 -0.843537E-04 -0.129857E-02 + atom # 414 + Hellmann-Feynman : 0.400431E-01 0.231479E-01 -0.510207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.805478E-05 0.494306E-05 -0.130336E-03 + Hartree pot. SCF incomplete : 0.112674E-05 -0.758590E-06 -0.155872E-05 + Pulay + GGA : -0.401999E-01 -0.232354E-01 0.507589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.147613E-03 -0.833125E-04 -0.274972E-02 + atom # 415 + Hellmann-Feynman : 0.301163E-01 -0.806331E-01 0.799992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503310E-04 0.346949E-05 0.381846E-03 + Hartree pot. SCF incomplete : -0.347505E-07 -0.902597E-07 0.123934E-05 + Pulay + GGA : -0.288821E-01 0.810811E-01 -0.803879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : 0.128452E-02 0.451430E-03 -0.350347E-02 + atom # 416 + Hellmann-Feynman : -0.162405E-01 -0.934411E-02 -0.487252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177093E-04 0.102051E-04 -0.232230E-03 + Hartree pot. SCF incomplete : -0.737900E-06 0.271755E-06 0.116751E-05 + Pulay + GGA : 0.157108E-01 0.903125E-02 0.483866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.512725E-03 -0.302382E-03 -0.361751E-02 + atom # 417 + Hellmann-Feynman : 0.630868E-01 0.364373E-01 0.674547E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237005E-04 0.147692E-04 -0.149739E-03 + Hartree pot. SCF incomplete : -0.365438E-06 -0.786627E-06 -0.844396E-06 + Pulay + GGA : -0.632805E-01 -0.365739E-01 -0.718851E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.170371E-03 -0.122692E-03 -0.458097E-02 + atom # 418 + Hellmann-Feynman : 0.389981E+00 0.512670E-01 -0.145594E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143334E-02 -0.110046E-02 0.432646E-02 + Hartree pot. SCF incomplete : 0.252605E-06 -0.714300E-07 -0.206893E-06 + Pulay + GGA : -0.395713E+00 -0.495296E-01 0.146376E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.429753E-02 0.636823E-03 0.825735E-01 + atom # 419 + Hellmann-Feynman : 0.102705E+00 0.591217E-01 0.384559E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152026E-03 0.879022E-04 0.212093E-02 + Hartree pot. SCF incomplete : -0.655734E-06 -0.215706E-06 -0.228492E-05 + Pulay + GGA : -0.985953E-01 -0.567861E-01 -0.389613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.426104E-02 0.242332E-02 -0.293479E-02 + atom # 420 + Hellmann-Feynman : 0.819076E+00 0.472687E+00 -0.121225E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419419E-03 -0.220437E-03 -0.451113E-02 + Hartree pot. SCF incomplete : -0.450868E-07 -0.326663E-07 0.150696E-05 + Pulay + GGA : -0.814474E+00 -0.470148E+00 0.127717E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.418272E-02 0.231824E-02 0.604191E-01 + atom # 421 + Hellmann-Feynman : -0.144099E+00 0.833011E-01 0.195684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321885E-03 -0.204660E-03 0.485347E-02 + Hartree pot. SCF incomplete : -0.269981E-06 0.162931E-06 -0.172189E-05 + Pulay + GGA : 0.137824E+00 -0.796823E-01 -0.196809E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.595347E-02 0.341428E-02 -0.640707E-02 + atom # 422 + Hellmann-Feynman : -0.849704E-01 0.491452E-01 0.146432E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471888E-03 -0.313246E-03 0.582867E-03 + Hartree pot. SCF incomplete : -0.465960E-06 0.284755E-06 0.444440E-05 + Pulay + GGA : 0.812388E-01 -0.469910E-01 -0.146998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.326015E-02 0.184126E-02 -0.559543E-01 + atom # 423 + Hellmann-Feynman : 0.176452E-01 -0.101678E-01 -0.429864E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275478E-04 0.163791E-04 0.250317E-04 + Hartree pot. SCF incomplete : -0.741389E-06 0.435693E-06 -0.328080E-05 + Pulay + GGA : -0.177366E-01 0.102208E-01 0.420091E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.119651E-03 0.697973E-04 -0.955575E-03 + atom # 424 + Hellmann-Feynman : -0.727217E-01 0.249828E-01 -0.183630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194449E-04 -0.524072E-05 -0.144364E-02 + Hartree pot. SCF incomplete : 0.252452E-06 0.245901E-06 0.467823E-06 + Pulay + GGA : 0.692449E-01 -0.246361E-01 0.152694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.349606E-02 0.341695E-03 -0.323790E-01 + atom # 425 + Hellmann-Feynman : -0.797764E-01 0.459701E-01 -0.735504E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.549954E-07 -0.520458E-07 -0.295622E-03 + Hartree pot. SCF incomplete : -0.212060E-06 0.109092E-06 -0.177734E-05 + Pulay + GGA : 0.767988E-01 -0.442852E-01 0.713214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.297776E-02 0.168494E-02 -0.225877E-01 + atom # 426 + Hellmann-Feynman : 0.851795E-01 -0.492234E-01 0.509076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904486E-05 0.514706E-05 0.125944E-03 + Hartree pot. SCF incomplete : 0.139251E-05 -0.804747E-06 -0.112466E-05 + Pulay + GGA : -0.854150E-01 0.493619E-01 -0.511864E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.243169E-03 0.142807E-03 -0.266267E-02 + atom # 427 + Hellmann-Feynman : -0.304675E-01 0.139816E-01 0.486152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183478E-08 0.396796E-05 0.211373E-03 + Hartree pot. SCF incomplete : -0.321604E-06 -0.494395E-07 -0.662961E-06 + Pulay + GGA : 0.303408E-01 -0.139161E-01 -0.487895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.126999E-03 0.694743E-04 -0.153186E-02 + atom # 428 + Hellmann-Feynman : -0.357515E-01 0.205594E-01 -0.532311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962510E-05 0.568824E-05 -0.139706E-03 + Hartree pot. SCF incomplete : -0.132745E-06 0.705761E-07 0.606047E-07 + Pulay + GGA : 0.355808E-01 -0.204618E-01 0.529759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.180457E-03 0.103314E-03 -0.269196E-02 + atom # 429 + Hellmann-Feynman : -0.462325E-01 0.265033E-01 0.820408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195225E-04 -0.140225E-04 0.290280E-03 + Hartree pot. SCF incomplete : -0.633132E-06 0.363515E-06 0.136768E-05 + Pulay + GGA : 0.470133E-01 -0.268985E-01 -0.824879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : 0.799713E-03 -0.408864E-03 -0.417865E-02 + atom # 430 + Hellmann-Feynman : 0.598263E-01 -0.179777E-01 -0.498264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191844E-04 -0.255925E-04 -0.228643E-03 + Hartree pot. SCF incomplete : -0.307112E-06 0.286762E-07 -0.264723E-07 + Pulay + GGA : -0.600910E-01 0.179865E-01 0.494146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.245838E-03 -0.167323E-04 -0.434743E-02 + atom # 431 + Hellmann-Feynman : -0.412705E-01 0.237511E-01 0.118105E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325776E-04 -0.198757E-04 -0.141215E-03 + Hartree pot. SCF incomplete : 0.380501E-06 -0.222825E-06 -0.614227E-06 + Pulay + GGA : 0.412272E-01 -0.237039E-01 -0.123025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.103644E-04 0.270777E-04 -0.506134E-02 + atom # 432 + Hellmann-Feynman : 0.999234E+00 -0.576697E+00 -0.137529E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482214E-02 -0.273588E-02 0.605014E-02 + Hartree pot. SCF incomplete : -0.210583E-05 0.121153E-05 -0.225917E-05 + Pulay + GGA : -0.102075E+01 0.589099E+00 0.138179E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.166986E-01 0.966730E-02 0.710425E-01 + atom # 433 + Hellmann-Feynman : -0.275582E+00 -0.697553E-01 0.281605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378968E-04 -0.169582E-03 0.207976E-02 + Hartree pot. SCF incomplete : -0.111432E-06 -0.129105E-06 -0.208773E-05 + Pulay + GGA : 0.278853E+00 0.708091E-01 -0.285587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.323259E-02 0.884060E-03 -0.190431E-02 + atom # 434 + Hellmann-Feynman : 0.947963E-01 -0.550701E-01 -0.243720E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.366327E-03 -0.198467E-03 -0.136318E-01 + Hartree pot. SCF incomplete : 0.203099E-06 -0.114127E-06 0.208647E-05 + Pulay + GGA : -0.970120E-01 0.563354E-01 0.250405E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.184920E-02 0.106668E-02 0.532222E-01 + atom # 435 + Hellmann-Feynman : -0.211915E-01 0.822247E-01 0.191173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.358435E-03 -0.145372E-03 0.524562E-02 + Hartree pot. SCF incomplete : -0.435134E-06 -0.583456E-06 0.205184E-06 + Pulay + GGA : 0.192780E-01 -0.790725E-01 -0.192190E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.155548E-02 0.300625E-02 -0.492224E-02 + atom # 436 + Hellmann-Feynman : -0.593324E-01 0.149601E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488961E-03 -0.575529E-03 -0.122579E-02 + Hartree pot. SCF incomplete : 0.247907E-06 -0.210261E-06 0.286849E-05 + Pulay + GGA : 0.563619E-01 -0.143328E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.248125E-02 0.569795E-02 -0.623329E-01 + atom # 437 + Hellmann-Feynman : 0.651274E-01 0.390932E-01 -0.159181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.887791E-05 -0.402507E-05 0.309139E-04 + Hartree pot. SCF incomplete : 0.818094E-06 -0.160907E-05 -0.165831E-05 + Pulay + GGA : -0.652528E-01 -0.390552E-01 0.158406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.133481E-03 0.324012E-04 -0.745478E-03 + atom # 438 + Hellmann-Feynman : -0.114231E-01 0.655135E-02 -0.156662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261342E-04 0.149399E-04 -0.143006E-02 + Hartree pot. SCF incomplete : 0.542560E-06 -0.315328E-06 -0.301606E-05 + Pulay + GGA : 0.109403E-01 -0.631753E-02 0.130342E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.508368E-03 0.248444E-03 -0.277527E-01 + atom # 439 + Hellmann-Feynman : -0.144750E-01 0.575644E-01 -0.679385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240124E-04 0.171555E-04 -0.283004E-03 + Hartree pot. SCF incomplete : 0.104401E-05 -0.911306E-06 0.659551E-06 + Pulay + GGA : 0.142383E-01 -0.556725E-01 0.661576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.259637E-03 0.190815E-02 -0.180922E-01 + atom # 440 + Hellmann-Feynman : 0.462111E-01 0.361223E-01 0.427463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104005E-05 -0.841901E-05 0.113444E-03 + Hartree pot. SCF incomplete : -0.752632E-06 0.299302E-06 -0.220946E-05 + Pulay + GGA : -0.463888E-01 -0.359688E-01 -0.429317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.179437E-03 0.145348E-03 -0.174345E-02 + atom # 441 + Hellmann-Feynman : 0.336061E-01 -0.194406E-01 0.501647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117840E-04 -0.672128E-05 0.202193E-03 + Hartree pot. SCF incomplete : -0.194321E-05 0.117722E-05 -0.550660E-06 + Pulay + GGA : -0.337553E-01 0.195273E-01 -0.502938E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.139312E-03 0.811651E-04 -0.108945E-02 + atom # 442 + Hellmann-Feynman : 0.715324E-01 0.243108E-01 -0.488396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420656E-05 -0.114102E-04 -0.115398E-03 + Hartree pot. SCF incomplete : -0.117112E-05 -0.409154E-06 -0.176875E-05 + Pulay + GGA : -0.717388E-01 -0.240773E-01 0.486190E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.211805E-03 0.221677E-03 -0.232300E-02 + atom # 443 + Hellmann-Feynman : 0.523182E-01 -0.551280E-01 0.765464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100239E-04 0.337891E-04 0.212275E-03 + Hartree pot. SCF incomplete : -0.275742E-06 -0.103451E-06 0.578233E-06 + Pulay + GGA : -0.524129E-01 0.551041E-01 -0.771336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.104997E-03 0.982724E-05 -0.565873E-02 + atom # 444 + Hellmann-Feynman : -0.163910E-01 0.940959E-02 -0.493408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102192E-04 0.423398E-05 -0.216973E-03 + Hartree pot. SCF incomplete : 0.262175E-06 -0.161044E-06 0.152434E-05 + Pulay + GGA : 0.162504E-01 -0.931746E-02 0.490416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.150543E-03 0.962002E-04 -0.320781E-02 + atom # 445 + Hellmann-Feynman : 0.301580E-01 0.166715E-01 0.153720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351322E-05 0.653832E-05 -0.169440E-03 + Hartree pot. SCF incomplete : -0.599431E-06 0.289232E-06 -0.112257E-05 + Pulay + GGA : -0.300950E-01 -0.167598E-01 -0.157725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.589037E-04 -0.815257E-04 -0.417575E-02 + atom # 446 + Hellmann-Feynman : 0.997575E-01 -0.580708E-01 -0.142920E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147261E-02 0.746563E-03 0.893142E-02 + Hartree pot. SCF incomplete : -0.232343E-06 -0.344041E-06 -0.507383E-06 + Pulay + GGA : -0.102106E+00 0.588468E-01 0.143669E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.876550E-03 0.152218E-02 0.838211E-01 + atom # 447 + Hellmann-Feynman : 0.144667E+00 -0.835679E-01 0.212427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271288E-03 0.155240E-03 0.170714E-02 + Hartree pot. SCF incomplete : -0.214087E-06 0.123942E-06 -0.273785E-05 + Pulay + GGA : -0.144653E+00 0.835938E-01 -0.223656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.257187E-03 0.181247E-03 -0.952475E-02 + atom # 448 + Hellmann-Feynman : 0.153088E+00 -0.203831E+00 -0.199881E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168284E-02 0.319373E-03 -0.844817E-02 + Hartree pot. SCF incomplete : 0.308739E-08 -0.685811E-06 0.117564E-05 + Pulay + GGA : -0.156583E+00 0.205135E+00 0.205749E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.181217E-02 0.162305E-02 0.502362E-01 + atom # 449 + Hellmann-Feynman : 0.512849E-01 0.297873E-01 0.200324E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127538E-03 0.548388E-04 0.540000E-02 + Hartree pot. SCF incomplete : 0.299531E-06 -0.102130E-06 0.200210E-07 + Pulay + GGA : -0.492276E-01 -0.286022E-01 -0.200882E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.218522E-02 0.123978E-02 -0.182444E-03 + atom # 450 + Hellmann-Feynman : -0.903765E-01 0.140790E+00 0.142316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212010E-03 -0.333529E-03 -0.273434E-02 + Hartree pot. SCF incomplete : -0.228572E-06 0.275844E-06 0.143072E-05 + Pulay + GGA : 0.868389E-01 -0.136435E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.332576E-02 0.402222E-02 -0.734675E-01 + atom # 451 + Hellmann-Feynman : 0.590014E-01 0.340970E-01 -0.145556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.750819E-05 0.514511E-05 0.461270E-04 + Hartree pot. SCF incomplete : -0.910996E-06 -0.174677E-05 -0.947835E-06 + Pulay + GGA : -0.592268E-01 -0.342257E-01 0.144777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.218800E-03 -0.125317E-03 -0.734166E-03 + atom # 452 + Hellmann-Feynman : 0.535455E-02 0.532531E-01 -0.240477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197557E-04 -0.854160E-06 -0.141503E-02 + Hartree pot. SCF incomplete : 0.433710E-06 0.293380E-07 -0.240809E-05 + Pulay + GGA : -0.557455E-02 -0.506022E-01 0.211191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.199805E-03 0.265004E-02 -0.307038E-01 + atom # 453 + Hellmann-Feynman : 0.272569E-01 0.119309E-01 -0.671126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237583E-05 0.340483E-05 -0.277276E-03 + Hartree pot. SCF incomplete : -0.110981E-06 0.120894E-05 0.206106E-05 + Pulay + GGA : -0.261030E-01 -0.114929E-01 0.655595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.115142E-02 0.442631E-03 -0.158059E-01 + atom # 454 + Hellmann-Feynman : 0.547097E-01 0.316247E-01 0.408882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121663E-04 0.721646E-05 0.483709E-04 + Hartree pot. SCF incomplete : -0.131160E-05 0.218073E-06 0.342451E-06 + Pulay + GGA : -0.547654E-01 -0.316493E-01 -0.410188E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.448386E-04 -0.171377E-04 -0.125750E-02 + atom # 455 + Hellmann-Feynman : 0.366394E-01 0.269363E-01 0.462868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173389E-04 0.214341E-05 0.193365E-03 + Hartree pot. SCF incomplete : 0.379707E-06 0.740153E-06 -0.442854E-06 + Pulay + GGA : -0.367809E-01 -0.269595E-01 -0.463921E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.123784E-03 -0.203212E-04 -0.859684E-03 + atom # 456 + Hellmann-Feynman : 0.603513E-01 -0.356158E-01 -0.413730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462354E-05 -0.200636E-05 -0.117570E-03 + Hartree pot. SCF incomplete : 0.252889E-05 -0.216696E-05 0.170067E-05 + Pulay + GGA : -0.605687E-01 0.356454E-01 0.411966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.210227E-03 0.254028E-04 -0.187946E-02 + atom # 457 + Hellmann-Feynman : 0.132257E-02 0.759102E-03 0.586275E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270905E-05 0.687181E-06 0.373736E-03 + Hartree pot. SCF incomplete : -0.410040E-06 0.302599E-07 0.100396E-06 + Pulay + GGA : -0.137078E-02 -0.743253E-03 -0.591882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.459096E-04 0.165667E-04 -0.523247E-02 + atom # 458 + Hellmann-Feynman : 0.208867E-01 0.226880E-01 -0.414929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.789738E-05 -0.921301E-05 -0.242960E-03 + Hartree pot. SCF incomplete : 0.279254E-06 -0.857606E-09 0.145409E-05 + Pulay + GGA : -0.208624E-01 -0.227418E-01 0.412665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.166386E-04 -0.629401E-04 -0.250587E-02 + atom # 459 + Hellmann-Feynman : 0.326908E-01 -0.159077E-01 0.182759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980357E-05 0.139027E-04 -0.187943E-03 + Hartree pot. SCF incomplete : -0.499232E-06 0.131745E-06 -0.127384E-05 + Pulay + GGA : -0.327566E-01 0.158808E-01 -0.186459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.565019E-04 -0.128557E-04 -0.388961E-02 + atom # 460 + Hellmann-Feynman : 0.119618E+00 0.690106E-01 -0.143132E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278668E-03 0.199461E-03 0.590393E-02 + Hartree pot. SCF incomplete : -0.364231E-06 -0.425049E-09 -0.423496E-06 + Pulay + GGA : -0.119695E+00 -0.690136E-01 0.143920E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.202150E-03 0.196479E-03 0.847285E-01 + atom # 461 + Hellmann-Feynman : 0.698080E-01 -0.341991E-01 0.238469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.623414E-06 -0.458711E-04 0.205213E-02 + Hartree pot. SCF incomplete : 0.297843E-06 0.292747E-06 -0.135368E-05 + Pulay + GGA : -0.696873E-01 0.342644E-01 -0.248153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.120405E-03 0.196865E-04 -0.763268E-02 + atom # 462 + Hellmann-Feynman : 0.768359E-02 0.238770E-01 -0.190652E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714934E-03 0.318128E-03 -0.658212E-02 + Hartree pot. SCF incomplete : -0.130488E-06 0.487973E-06 0.121674E-05 + Pulay + GGA : -0.810799E-02 -0.240151E-01 0.196693E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.290402E-03 0.180461E-03 0.538369E-01 + atom # 463 + Hellmann-Feynman : 0.605171E-01 -0.592201E-01 0.191176E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.695410E-04 0.354661E-03 0.524565E-02 + Hartree pot. SCF incomplete : -0.301279E-06 0.474634E-06 -0.141333E-05 + Pulay + GGA : -0.587406E-01 0.559817E-01 -0.192193E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.184573E-02 -0.288321E-02 -0.492170E-02 + atom # 464 + Hellmann-Feynman : 0.766257E-01 -0.148462E+00 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147383E-03 0.288809E-03 -0.273429E-02 + Hartree pot. SCF incomplete : 0.384187E-07 -0.315348E-06 0.222897E-05 + Pulay + GGA : -0.746228E-01 0.143218E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.185559E-02 -0.495569E-02 -0.734612E-01 + atom # 465 + Hellmann-Feynman : 0.664688E-01 0.368624E-01 -0.159096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849364E-05 -0.461820E-05 0.310940E-04 + Hartree pot. SCF incomplete : 0.985238E-06 0.730161E-06 -0.317008E-05 + Pulay + GGA : -0.665007E-01 -0.369908E-01 0.158323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.394063E-04 -0.132239E-03 -0.745815E-03 + atom # 466 + Hellmann-Feynman : 0.487649E-01 -0.219167E-01 -0.240555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921522E-05 0.174873E-04 -0.141491E-02 + Hartree pot. SCF incomplete : 0.318323E-06 0.422888E-06 -0.506538E-06 + Pulay + GGA : -0.465433E-01 0.203392E-01 0.211264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.223122E-02 -0.155960E-02 -0.307058E-01 + atom # 467 + Hellmann-Feynman : 0.239626E-01 0.176196E-01 -0.671168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178493E-05 -0.353782E-05 -0.277186E-03 + Hartree pot. SCF incomplete : 0.418416E-06 0.302983E-06 -0.123496E-05 + Pulay + GGA : -0.229766E-01 -0.168877E-01 0.655641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.988210E-03 0.728690E-03 -0.158059E-01 + atom # 468 + Hellmann-Feynman : 0.544372E-01 0.219747E-01 0.427453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.728018E-05 0.478109E-05 0.115048E-03 + Hartree pot. SCF incomplete : -0.104688E-05 0.696916E-07 -0.831461E-06 + Pulay + GGA : -0.543967E-01 -0.221968E-01 -0.429304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.320987E-04 -0.217245E-03 -0.173683E-02 + atom # 469 + Hellmann-Feynman : 0.416368E-01 0.182990E-01 0.462879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102004E-04 0.148685E-04 0.193500E-03 + Hartree pot. SCF incomplete : -0.319637E-05 -0.123437E-05 0.101572E-05 + Pulay + GGA : -0.417278E-01 -0.184056E-01 -0.463930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.840195E-04 -0.929429E-04 -0.856808E-03 + atom # 470 + Hellmann-Feynman : -0.736688E-03 0.701277E-01 -0.413759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747309E-06 0.541418E-05 -0.116592E-03 + Hartree pot. SCF incomplete : -0.786552E-06 -0.308597E-06 -0.434815E-06 + Pulay + GGA : 0.650100E-03 -0.703216E-01 0.411999E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.866273E-04 -0.188863E-03 -0.187707E-02 + atom # 471 + Hellmann-Feynman : -0.216581E-01 0.729508E-01 0.765486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256961E-04 -0.235060E-04 0.212306E-03 + Hartree pot. SCF incomplete : -0.137331E-06 -0.330876E-06 -0.308565E-06 + Pulay + GGA : 0.215545E-01 -0.729395E-01 -0.771353E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.780088E-04 -0.125662E-04 -0.565452E-02 + atom # 472 + Hellmann-Feynman : 0.300802E-01 0.682904E-02 -0.414870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106095E-04 -0.280723E-05 -0.242863E-03 + Hartree pot. SCF incomplete : 0.210114E-06 0.108871E-06 -0.339550E-06 + Pulay + GGA : -0.301250E-01 -0.674902E-02 0.412621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.551882E-04 0.773169E-04 -0.249206E-02 + atom # 473 + Hellmann-Feynman : 0.247116E-02 0.363509E-01 0.182753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185064E-04 0.492529E-06 -0.187836E-03 + Hartree pot. SCF incomplete : 0.384288E-08 -0.398044E-06 -0.369366E-06 + Pulay + GGA : -0.255800E-02 -0.363376E-01 -0.186438E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.683372E-04 0.133988E-04 -0.387353E-02 + atom # 474 + Hellmann-Feynman : -0.514252E-03 0.115743E+00 -0.142922E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136415E-02 0.988023E-03 0.895910E-02 + Hartree pot. SCF incomplete : -0.339299E-06 0.193271E-06 -0.724135E-06 + Pulay + GGA : -0.373768E-04 -0.118162E+00 0.143671E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.812184E-03 -0.143128E-02 0.838084E-01 + atom # 475 + Hellmann-Feynman : 0.533778E-02 0.774612E-01 0.238547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406239E-04 0.204066E-04 0.205110E-02 + Hartree pot. SCF incomplete : 0.640698E-06 -0.298644E-07 -0.135490E-05 + Pulay + GGA : -0.522643E-02 -0.773169E-01 -0.248243E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.713638E-04 0.164700E-03 -0.764631E-02 + atom # 476 + Hellmann-Feynman : 0.246732E-01 -0.560950E-02 -0.190660E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617678E-03 0.476558E-03 -0.657724E-02 + Hartree pot. SCF incomplete : 0.395137E-06 -0.369370E-06 0.146666E-05 + Pulay + GGA : -0.249725E-01 0.529686E-02 0.196700E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.318722E-03 0.163545E-03 0.538221E-01 + atom # 477 + Hellmann-Feynman : 0.234352E-05 -0.166221E+00 0.195692E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558912E-08 0.352537E-03 0.485342E-02 + Hartree pot. SCF incomplete : -0.618170E-07 0.294250E-06 -0.224898E-05 + Pulay + GGA : -0.193846E-05 0.158971E+00 -0.196817E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.348831E-06 -0.689652E-02 -0.640368E-02 + atom # 478 + Hellmann-Feynman : 0.997937E-01 -0.126030E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218882E-03 0.649918E-03 -0.122597E-02 + Hartree pot. SCF incomplete : -0.901752E-07 -0.911961E-07 0.338917E-05 + Pulay + GGA : -0.958490E-01 0.120316E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.372571E-02 -0.506387E-02 -0.623344E-01 + atom # 479 + Hellmann-Feynman : 0.181737E-04 0.204129E-01 -0.430432E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392823E-08 -0.309857E-04 0.250194E-04 + Hartree pot. SCF incomplete : -0.992374E-06 0.396014E-05 -0.453096E-05 + Pulay + GGA : -0.161187E-04 -0.205229E-01 0.420701E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.105868E-05 -0.137068E-03 -0.952615E-03 + atom # 480 + Hellmann-Feynman : -0.749239E-05 -0.131701E-01 -0.156718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289223E-08 -0.302427E-04 -0.142999E-02 + Hartree pot. SCF incomplete : 0.327667E-06 0.125538E-06 -0.177167E-05 + Pulay + GGA : 0.683242E-05 0.125715E-01 0.130396E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.329412E-06 -0.628753E-03 -0.277542E-01 + atom # 481 + Hellmann-Feynman : 0.426375E-01 -0.413348E-01 -0.679413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289095E-05 -0.290835E-04 -0.282456E-03 + Hartree pot. SCF incomplete : -0.796076E-06 -0.562966E-06 0.252657E-05 + Pulay + GGA : -0.410888E-01 0.401363E-01 0.661601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.155080E-02 -0.122820E-02 -0.180915E-01 + atom # 482 + Hellmann-Feynman : -0.536851E-05 0.984064E-01 0.509084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.844691E-08 -0.883109E-05 0.127379E-03 + Hartree pot. SCF incomplete : 0.136143E-06 -0.176118E-05 -0.320428E-05 + Pulay + GGA : 0.498975E-05 -0.986726E-01 -0.511871E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.251070E-06 -0.276834E-03 -0.266244E-02 + atom # 483 + Hellmann-Feynman : -0.681633E-05 0.388069E-01 0.501596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141045E-07 0.144307E-04 0.202448E-03 + Hartree pot. SCF incomplete : -0.717017E-06 0.251077E-05 0.337573E-06 + Pulay + GGA : 0.846666E-05 -0.389834E-01 -0.502888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.919201E-06 -0.159589E-03 -0.108904E-02 + atom # 484 + Hellmann-Feynman : 0.569286E-01 0.497700E-01 -0.488435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113782E-04 0.268797E-05 -0.114175E-03 + Hartree pot. SCF incomplete : 0.101920E-06 0.393873E-05 0.263892E-05 + Pulay + GGA : -0.568330E-01 -0.500672E-01 0.486222E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.843239E-04 -0.290532E-03 -0.232380E-02 + atom # 485 + Hellmann-Feynman : -0.450004E-05 -0.531400E-01 0.820189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160843E-07 0.324529E-04 0.294661E-03 + Hartree pot. SCF incomplete : -0.843315E-07 -0.748327E-06 0.758735E-06 + Pulay + GGA : 0.141300E-05 0.540034E-01 -0.824618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.315528E-05 0.895122E-03 -0.413369E-02 + atom # 486 + Hellmann-Feynman : -0.182414E-04 -0.188436E-01 -0.493450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127947E-07 -0.884445E-05 -0.215269E-03 + Hartree pot. SCF incomplete : 0.402698E-06 0.128740E-06 -0.361075E-07 + Pulay + GGA : 0.170588E-04 0.186927E-01 0.490485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.792777E-06 -0.159587E-03 -0.318110E-02 + atom # 487 + Hellmann-Feynman : 0.295623E-01 0.178786E-01 0.153623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533559E-05 -0.227391E-05 -0.166154E-03 + Hartree pot. SCF incomplete : -0.119926E-06 -0.371887E-06 -0.836661E-06 + Pulay + GGA : -0.296461E-01 -0.177676E-01 -0.157596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.785970E-04 0.108355E-03 -0.414004E-02 + atom # 488 + Hellmann-Feynman : -0.414546E-03 0.115472E+01 -0.137525E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410205E-05 0.571864E-02 0.608206E-02 + Hartree pot. SCF incomplete : -0.104081E-06 -0.241668E-05 -0.236082E-05 + Pulay + GGA : 0.482673E-03 -0.117973E+01 0.138171E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.639208E-04 -0.192974E-01 0.707068E-01 + atom # 489 + Hellmann-Feynman : 0.198694E-04 0.167179E+00 0.212571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162544E-07 -0.309360E-03 0.171192E-02 + Hartree pot. SCF incomplete : 0.199816E-06 0.481018E-07 -0.176142E-05 + Pulay + GGA : -0.237668E-04 -0.167062E+00 -0.223837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.371384E-05 -0.192216E-03 -0.955524E-02 + atom # 490 + Hellmann-Feynman : -0.996362E-01 0.234184E+00 -0.199863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113665E-02 0.132819E-02 -0.848257E-02 + Hartree pot. SCF incomplete : -0.421853E-06 0.639996E-07 0.132504E-05 + Pulay + GGA : 0.989791E-01 -0.237860E+00 0.205725E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.479133E-03 -0.234761E-02 0.501311E-01 + atom # 491 + Hellmann-Feynman : -0.108770E+00 -0.626186E-01 0.197302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103989E-03 0.410507E-04 0.458779E-02 + Hartree pot. SCF incomplete : 0.774045E-06 -0.195125E-06 -0.308152E-05 + Pulay + GGA : 0.106219E+00 0.611427E-01 -0.198386E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.244637E-02 -0.143506E-02 -0.625065E-02 + atom # 492 + Hellmann-Feynman : -0.207889E-04 -0.980381E-01 0.146431E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.602234E-08 0.503901E-03 0.582659E-03 + Hartree pot. SCF incomplete : -0.449543E-07 -0.145899E-06 0.490933E-05 + Pulay + GGA : 0.201999E-04 0.937227E-01 -0.146996E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.627850E-06 -0.381159E-02 -0.559615E-01 + atom # 493 + Hellmann-Feynman : -0.140617E+00 -0.811928E-01 -0.592858E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.350718E-04 -0.195887E-04 -0.809555E-05 + Hartree pot. SCF incomplete : -0.362907E-06 -0.192780E-05 -0.344781E-05 + Pulay + GGA : 0.140598E+00 0.811836E-01 0.498737E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.543137E-04 -0.306941E-04 -0.952752E-03 + atom # 494 + Hellmann-Feynman : -0.147352E-01 -0.754791E-01 -0.183525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141426E-04 -0.144170E-04 -0.144349E-02 + Hartree pot. SCF incomplete : -0.831867E-07 0.553510E-06 -0.106971E-05 + Pulay + GGA : 0.133333E-01 0.722300E-01 0.152594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.141614E-02 -0.326301E-02 -0.323752E-01 + atom # 495 + Hellmann-Feynman : -0.102132E-05 -0.921063E-01 -0.735525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.662010E-08 0.132375E-06 -0.295304E-03 + Hartree pot. SCF incomplete : -0.112712E-05 -0.416749E-06 -0.523653E-06 + Pulay + GGA : 0.211622E-05 0.886391E-01 0.713232E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.388320E-07 -0.346755E-02 -0.225888E-01 + atom # 496 + Hellmann-Feynman : -0.116164E-01 -0.670470E-02 0.533174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116227E-04 -0.606825E-05 0.118525E-03 + Hartree pot. SCF incomplete : -0.803905E-07 0.861802E-06 -0.909780E-06 + Pulay + GGA : 0.114873E-01 0.663278E-02 -0.536396E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.140748E-03 -0.771314E-04 -0.310452E-02 + atom # 497 + Hellmann-Feynman : -0.317231E-02 -0.334036E-01 0.486136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307446E-05 -0.748336E-06 0.211513E-03 + Hartree pot. SCF incomplete : 0.108067E-05 0.455392E-06 -0.836972E-06 + Pulay + GGA : 0.316715E-02 0.332592E-01 -0.487877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.100785E-05 -0.144745E-03 -0.153052E-02 + atom # 498 + Hellmann-Feynman : 0.416734E-06 -0.411535E-01 -0.532320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.729706E-08 -0.103868E-04 -0.139338E-03 + Hartree pot. SCF incomplete : -0.122755E-05 -0.177470E-05 -0.184339E-05 + Pulay + GGA : 0.930607E-06 0.409585E-01 0.529768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : 0.112493E-06 -0.207072E-03 -0.269295E-02 + atom # 499 + Hellmann-Feynman : -0.178238E+00 -0.102995E+00 0.689259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209900E-04 0.169000E-04 0.372473E-03 + Hartree pot. SCF incomplete : 0.155841E-06 0.126029E-06 0.201568E-06 + Pulay + GGA : 0.178808E+00 0.103273E+00 -0.693267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : 0.591784E-03 0.294506E-03 -0.363629E-02 + atom # 500 + Hellmann-Feynman : 0.143240E-01 0.608244E-01 -0.498296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118081E-04 0.309527E-04 -0.227170E-03 + Hartree pot. SCF incomplete : -0.658378E-07 0.374743E-06 0.139891E-05 + Pulay + GGA : -0.144535E-01 -0.610618E-01 0.494189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.141383E-03 -0.206053E-03 -0.433223E-02 + atom # 501 + Hellmann-Feynman : -0.106875E-05 -0.475259E-01 0.118035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.375721E-08 0.418388E-04 -0.138961E-03 + Hartree pot. SCF incomplete : 0.237604E-06 0.183005E-06 -0.128977E-05 + Pulay + GGA : -0.285194E-06 0.474366E-01 -0.122941E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.112009E-05 -0.473294E-04 -0.504551E-02 + atom # 502 + Hellmann-Feynman : 0.449203E+01 0.259304E+01 -0.512734E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109279E-01 -0.628189E-02 0.164295E-01 + Hartree pot. SCF incomplete : -0.450713E-07 -0.274961E-06 -0.340089E-05 + Pulay + GGA : -0.446996E+01 -0.258017E+01 0.523424E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.111370E-01 0.658552E-02 0.123323E+00 + atom # 503 + Hellmann-Feynman : -0.198138E+00 -0.203769E+00 0.281271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164693E-03 0.605036E-04 0.208589E-02 + Hartree pot. SCF incomplete : -0.316304E-07 0.685268E-07 -0.173039E-05 + Pulay + GGA : 0.200729E+00 0.206023E+00 -0.285242E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.242585E-02 0.231433E-02 -0.188728E-02 + atom # 504 + Hellmann-Feynman : 0.107268E-03 0.109665E+00 -0.243828E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264855E-06 0.493323E-03 -0.136610E-01 + Hartree pot. SCF incomplete : -0.116248E-06 0.428033E-06 0.189611E-05 + Pulay + GGA : -0.744628E-04 -0.112416E+00 0.250510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.324242E-04 -0.225747E-02 0.531664E-01 + atom # 505 + Hellmann-Feynman : -0.128965E-03 -0.875554E-03 -0.645409E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.852300E-07 0.672915E-04 0.180442E-01 + Hartree pot. SCF incomplete : -0.604814E-07 0.261724E-07 0.311683E-04 + Pulay + GGA : 0.151396E-03 0.831721E-03 0.638737E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.222852E-04 0.234844E-04 -0.486478E-01 + atom # 506 + Hellmann-Feynman : -0.978125E-04 -0.186290E-03 0.992278E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.532713E-05 0.140599E-04 -0.535173E+00 + Hartree pot. SCF incomplete : 0.263461E-07 -0.153854E-07 -0.529742E-05 + Pulay + GGA : 0.893835E-04 0.180148E-03 -0.939038E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.307553E-05 0.790278E-05 -0.278650E-02 + atom # 507 + Hellmann-Feynman : -0.434278E-05 0.102465E-03 0.153531E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245962E-05 -0.280697E-04 -0.391507E-01 + Hartree pot. SCF incomplete : 0.329102E-08 0.105887E-08 0.114398E-04 + Pulay + GGA : 0.688429E-05 0.357018E-04 -0.135024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.500442E-05 0.110099E-03 0.145930E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.5916E-06 + | Change of sum of eigenvalues : -0.2046E-03 eV + | Change of total energy : -0.7286E-07 eV + | Change of forces : 0.3482E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 83 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 554.821 s 554.821 s + | Charge density & force component update : 450.619 s 450.642 s + | Density mixing : 0.067 s 0.021 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.591 s 26.593 s + | Hartree pot. SCF incomplete forces : 18.130 s 18.132 s + | Integration : 24.842 s 24.843 s + | Solution of K.-S. eqns. : 34.406 s 34.410 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 84 + + Date : 20240614, Time : 055740.110 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : 0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.675208E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148665E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.703495E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139595 eV/Angstrom + | Dipole correction potential jump : -0.14935589 eV + Time summed over all CPUs for potential: real work 12430.903 s, elapsed 13419.844 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24850798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.035 s, elapsed 12675.322 s + | Time get_set_full_local_matrix_scalapack: 1.976995 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.466 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97842264 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327352 eV (relative to internal zero) + | Occupation number: 1.99955933 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587605 eV (relative to internal zero) + | Occupation number: 0.71874104 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739747 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740128 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.88949249 Ha -13298309.44362566 eV + | XC energy correction : -34227.79187189 Ha -931385.60521210 eV + | XC potential correction : 44477.66441063 Ha 1210298.82793967 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43223518 Ha 25889.78837713 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839808.62804203 Ha -22852355.48406906 eV + | Total energy, T -> 0 : -839808.62821278 Ha -22852355.48871544 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62838353 Ha -22852355.49336182 eV + + Derived energy quantities: + | Kinetic energy : 852309.86449835 Ha 23192531.43600760 eV + | Electrostatic energy : -1657890.70066849 Ha -45113501.31486457 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296658 eV + | Sum of eigenvalues per atom : -26229.40718664 eV + | Total energy (T->0) per atom : -45073.67946492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947409 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.877629 s + Time summed over all CPUs for getting density from density matrix: real work 18132.437 s, elapsed 19780.272 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.884441 s + Evaluating density matrix + Finished density matrix calculation + | Time : 82.104 s + | Time get_set_full_local_matrix_scalapack: 1.709620 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.300338E-05 0.125712E+00 0.197307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147527E-07 -0.138880E-03 0.458760E-02 + Hartree pot. SCF incomplete : 0.476248E-06 -0.396153E-06 -0.226464E-05 + Pulay + GGA : 0.343041E-05 -0.122770E+00 -0.198390E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.888530E-06 0.280205E-02 -0.624722E-02 + atom # 2 + Hellmann-Feynman : 0.849421E-01 0.491528E-01 0.146432E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471851E-03 -0.313232E-03 0.583027E-03 + Hartree pot. SCF incomplete : 0.112928E-06 0.966919E-07 0.370535E-05 + Pulay + GGA : -0.812111E-01 -0.469982E-01 -0.146998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.325922E-02 0.184142E-02 -0.559549E-01 + atom # 3 + Hellmann-Feynman : -0.191071E-04 0.162358E+00 -0.592659E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668531E-08 0.411422E-04 -0.805895E-05 + Hartree pot. SCF incomplete : 0.117227E-05 0.908908E-06 -0.303836E-05 + Pulay + GGA : 0.185227E-04 -0.162337E+00 0.498288E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.581166E-06 0.629360E-04 -0.954804E-03 + atom # 4 + Hellmann-Feynman : -0.122615E-04 -0.942107E-05 -0.170416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183207E-08 -0.181342E-06 -0.142824E-02 + Hartree pot. SCF incomplete : -0.222842E-06 0.125720E-06 0.283242E-06 + Pulay + GGA : 0.119693E-04 -0.339039E-04 0.143768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.513198E-06 -0.433806E-04 -0.280757E-01 + atom # 5 + Hellmann-Feynman : 0.797745E-01 0.459712E-01 -0.735496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.562199E-07 -0.480840E-07 -0.295626E-03 + Hartree pot. SCF incomplete : -0.212240E-06 0.906591E-06 -0.189756E-06 + Pulay + GGA : -0.767968E-01 -0.442869E-01 0.713205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.297741E-02 0.168518E-02 -0.225875E-01 + atom # 6 + Hellmann-Feynman : -0.426858E-05 0.133744E-01 0.533103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134415E-07 0.138652E-04 0.118069E-03 + Hartree pot. SCF incomplete : -0.500098E-06 -0.304975E-06 -0.719993E-06 + Pulay + GGA : 0.504362E-05 -0.132215E-01 -0.536322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.261505E-06 0.166478E-03 -0.310221E-02 + atom # 7 + Hellmann-Feynman : -0.180246E-04 -0.610713E-04 0.554019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112843E-07 0.496380E-06 0.248805E-03 + Hartree pot. SCF incomplete : 0.477609E-06 -0.295031E-06 -0.973670E-06 + Pulay + GGA : 0.188613E-04 0.594990E-04 -0.555748E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.130305E-05 -0.137093E-05 -0.148076E-02 + atom # 8 + Hellmann-Feynman : 0.357371E-01 0.205517E-01 -0.532291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.962226E-05 0.569226E-05 -0.139703E-03 + Hartree pot. SCF incomplete : 0.717031E-06 0.145750E-05 -0.145337E-05 + Pulay + GGA : -0.355677E-01 -0.204558E-01 0.529740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.179733E-03 0.103038E-03 -0.269212E-02 + atom # 9 + Hellmann-Feynman : -0.155620E-04 0.205522E+00 0.689326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572042E-09 -0.238357E-04 0.370644E-03 + Hartree pot. SCF incomplete : -0.491817E-08 -0.210619E-06 0.969614E-06 + Pulay + GGA : 0.147704E-04 -0.206126E+00 -0.693343E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.797096E-06 -0.628709E-03 -0.364563E-02 + atom # 10 + Hellmann-Feynman : -0.363130E-05 -0.473639E-04 -0.420768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202410E-08 0.954937E-07 -0.233549E-03 + Hartree pot. SCF incomplete : 0.143752E-06 -0.772282E-07 0.101955E-05 + Pulay + GGA : 0.293889E-05 0.538440E-04 0.416113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.546639E-06 0.649838E-05 -0.488745E-02 + atom # 11 + Hellmann-Feynman : 0.412730E-01 0.237535E-01 0.118111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325780E-04 -0.198747E-04 -0.141216E-03 + Hartree pot. SCF incomplete : -0.689951E-07 -0.246939E-06 -0.275187E-06 + Pulay + GGA : -0.412318E-01 -0.237063E-01 -0.123031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.854413E-05 0.271380E-04 -0.506114E-02 + atom # 12 + Hellmann-Feynman : 0.193583E-03 -0.518670E+01 -0.512572E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265880E-05 0.126257E-01 0.164002E-01 + Hartree pot. SCF incomplete : 0.187546E-06 -0.208694E-06 -0.282478E-05 + Pulay + GGA : -0.324622E-03 0.516119E+01 0.523271E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.128192E-03 -0.128906E-01 0.123384E+00 + atom # 13 + Hellmann-Feynman : -0.654987E-04 -0.387918E-03 0.632766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113634E-06 0.411996E-05 0.152537E-02 + Hartree pot. SCF incomplete : 0.177631E-06 -0.986690E-07 -0.129998E-05 + Pulay + GGA : 0.649030E-04 0.338090E-03 -0.633093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.531695E-06 -0.458065E-04 0.119719E-02 + atom # 14 + Hellmann-Feynman : -0.947741E-01 -0.551807E-01 -0.243739E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365846E-03 -0.197847E-03 -0.136311E-01 + Hartree pot. SCF incomplete : -0.364977E-06 -0.121872E-06 0.226754E-05 + Pulay + GGA : 0.970494E-01 0.564401E-01 0.250425E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.190906E-02 0.106146E-02 0.532363E-01 + atom # 15 + Hellmann-Feynman : -0.103142E+00 0.109683E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191841E-03 -0.248419E-03 0.489248E-02 + Hartree pot. SCF incomplete : 0.310530E-06 -0.142199E-06 -0.120465E-05 + Pulay + GGA : 0.990491E-01 -0.104680E+00 -0.199155E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.390107E-02 0.475521E-02 -0.423503E-02 + atom # 16 + Hellmann-Feynman : -0.331400E-05 0.127576E+00 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356464E-07 -0.730757E-03 -0.952683E-03 + Hartree pot. SCF incomplete : -0.264002E-06 0.427010E-06 0.277928E-05 + Pulay + GGA : 0.302397E-05 -0.121292E+00 -0.144833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.518378E-06 0.555392E-02 -0.610298E-01 + atom # 17 + Hellmann-Feynman : -0.729232E-01 -0.281089E-01 -0.607781E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123247E-04 0.213332E-04 0.315239E-04 + Hartree pot. SCF incomplete : -0.536946E-06 0.195649E-06 -0.212851E-05 + Pulay + GGA : 0.728671E-01 0.281622E-01 0.598374E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.443338E-04 0.748257E-04 -0.911291E-03 + atom # 18 + Hellmann-Feynman : -0.579990E-01 0.504741E-01 -0.183618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531540E-05 0.191878E-04 -0.144363E-02 + Hartree pot. SCF incomplete : -0.387102E-07 -0.246572E-06 0.639372E-06 + Pulay + GGA : 0.559231E-01 -0.477001E-01 0.152682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.208126E-02 0.279297E-02 -0.323788E-01 + atom # 19 + Hellmann-Feynman : -0.621022E-05 0.342934E-02 -0.675380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896907E-09 0.206115E-04 -0.284277E-03 + Hartree pot. SCF incomplete : -0.346599E-06 -0.964544E-06 0.503054E-06 + Pulay + GGA : 0.620405E-05 -0.237398E-02 0.654901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.353662E-06 0.107501E-02 -0.207625E-01 + atom # 20 + Hellmann-Feynman : -0.588967E-01 -0.703066E-01 0.495051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753847E-05 -0.221028E-05 0.116527E-03 + Hartree pot. SCF incomplete : -0.590862E-06 -0.200859E-06 -0.479353E-06 + Pulay + GGA : 0.587630E-01 0.705908E-01 -0.497819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.126777E-03 0.281783E-03 -0.265208E-02 + atom # 21 + Hellmann-Feynman : -0.273796E-01 0.193907E-01 0.486157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.296815E-05 -0.159671E-05 0.211215E-03 + Hartree pot. SCF incomplete : -0.502962E-07 0.277312E-06 -0.796118E-06 + Pulay + GGA : 0.272578E-01 -0.193145E-01 -0.487900E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.124896E-03 0.749442E-04 -0.153252E-02 + atom # 22 + Hellmann-Feynman : -0.297540E-05 -0.461650E-01 -0.510180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456745E-08 -0.956676E-05 -0.130691E-03 + Hartree pot. SCF incomplete : 0.906578E-06 -0.334637E-06 -0.118462E-05 + Pulay + GGA : 0.158995E-05 0.463468E-01 0.507560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.483435E-06 0.171879E-03 -0.275143E-02 + atom # 23 + Hellmann-Feynman : 0.848695E-01 0.140348E-01 0.799929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205253E-04 -0.417839E-04 0.386225E-03 + Hartree pot. SCF incomplete : 0.826352E-07 0.102561E-06 0.194385E-05 + Pulay + GGA : -0.846207E-01 -0.153088E-01 -0.803810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.269411E-03 -0.131562E-02 -0.349287E-02 + atom # 24 + Hellmann-Feynman : 0.454344E-01 -0.428138E-01 -0.498234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311708E-04 -0.485577E-05 -0.228788E-03 + Hartree pot. SCF incomplete : -0.118110E-06 0.221093E-06 0.748465E-06 + Pulay + GGA : -0.455682E-01 0.430527E-01 0.494121E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.102716E-03 0.234252E-03 -0.434134E-02 + atom # 25 + Hellmann-Feynman : 0.615775E-05 -0.728476E-01 0.675646E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426852E-08 -0.272922E-04 -0.151831E-03 + Hartree pot. SCF incomplete : 0.419803E-06 0.613797E-06 0.987588E-07 + Pulay + GGA : -0.718466E-05 0.731003E-01 -0.719802E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.611369E-06 0.225935E-03 -0.456732E-02 + atom # 26 + Hellmann-Feynman : 0.150674E+00 -0.363260E+00 -0.145606E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170332E-02 -0.681125E-03 0.434309E-02 + Hartree pot. SCF incomplete : 0.257877E-06 -0.315911E-06 -0.825204E-06 + Pulay + GGA : -0.155031E+00 0.367379E+00 0.146388E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.265301E-02 0.343810E-02 0.825409E-01 + atom # 27 + Hellmann-Feynman : -0.776688E-01 0.273030E+00 0.281675E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127132E-03 0.117961E-03 0.209183E-02 + Hartree pot. SCF incomplete : 0.105044E-06 0.162279E-06 -0.813490E-06 + Pulay + GGA : 0.784042E-01 -0.276332E+00 -0.285705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.862607E-03 -0.318427E-02 -0.193866E-02 + atom # 28 + Hellmann-Feynman : 0.575095E-04 -0.946009E+00 -0.121249E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158061E-05 0.497710E-03 -0.450344E-02 + Hartree pot. SCF incomplete : 0.168407E-07 0.129321E-06 0.181598E-05 + Pulay + GGA : -0.264259E-04 0.940833E+00 0.127746E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.326811E-04 -0.467867E-02 0.604701E-01 + atom # 29 + Hellmann-Feynman : 0.106112E-01 0.225800E-01 0.192443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216042E-03 -0.454907E-04 0.533615E-02 + Hartree pot. SCF incomplete : -0.922399E-06 -0.552909E-06 0.823294E-06 + Pulay + GGA : -0.105929E-01 -0.220896E-01 -0.193274E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.233482E-03 0.444295E-03 -0.297194E-02 + atom # 30 + Hellmann-Feynman : -0.290564E-01 0.144032E+00 0.143840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513534E-04 -0.752490E-03 -0.198443E-02 + Hartree pot. SCF incomplete : 0.294197E-06 -0.604009E-06 -0.288081E-06 + Pulay + GGA : 0.271945E-01 -0.138746E+00 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.181027E-02 0.453287E-02 -0.670384E-01 + atom # 31 + Hellmann-Feynman : 0.697646E-01 -0.230492E-01 -0.102026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829081E-05 0.495588E-05 0.523014E-04 + Hartree pot. SCF incomplete : 0.196604E-05 0.177637E-06 -0.247650E-05 + Pulay + GGA : -0.698338E-01 0.231105E-01 0.100992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.589222E-04 0.664598E-04 -0.984363E-03 + atom # 32 + Hellmann-Feynman : -0.317615E-01 0.442071E-01 -0.207796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258127E-04 0.125518E-04 -0.142730E-02 + Hartree pot. SCF incomplete : 0.357665E-07 0.622504E-07 -0.644102E-06 + Pulay + GGA : 0.301849E-01 -0.432217E-01 0.178138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.160233E-02 0.998014E-03 -0.310853E-01 + atom # 33 + Hellmann-Feynman : -0.891468E-02 0.747115E-01 -0.702537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226947E-05 -0.300500E-05 -0.270368E-03 + Hartree pot. SCF incomplete : -0.793853E-06 -0.325210E-06 0.130086E-05 + Pulay + GGA : 0.997849E-02 -0.731389E-01 0.683263E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.106529E-02 0.156928E-02 -0.195427E-01 + atom # 34 + Hellmann-Feynman : 0.376529E-01 0.175213E-01 0.533776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359614E-06 0.192671E-04 0.836379E-04 + Hartree pot. SCF incomplete : 0.591699E-07 0.973760E-06 -0.872154E-06 + Pulay + GGA : -0.378962E-01 -0.174852E-01 -0.535824E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.243529E-03 0.562835E-04 -0.196490E-02 + atom # 35 + Hellmann-Feynman : 0.126207E-01 -0.102408E-01 0.444338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260415E-05 -0.176457E-04 0.179497E-03 + Hartree pot. SCF incomplete : 0.922702E-06 -0.114434E-05 -0.897682E-06 + Pulay + GGA : -0.127050E-01 0.104681E-01 -0.445790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.859728E-04 0.208435E-03 -0.127375E-02 + atom # 36 + Hellmann-Feynman : -0.481875E-01 0.452544E-01 -0.461484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138169E-05 -0.354764E-05 -0.116241E-03 + Hartree pot. SCF incomplete : -0.288209E-06 0.750313E-06 -0.113314E-05 + Pulay + GGA : 0.480864E-01 -0.450234E-01 0.459403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.102793E-03 0.228256E-03 -0.219869E-02 + atom # 37 + Hellmann-Feynman : 0.691847E-01 -0.110980E+00 0.607631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210944E-04 -0.430368E-05 0.251809E-03 + Hartree pot. SCF incomplete : -0.199916E-06 0.325731E-06 0.700765E-06 + Pulay + GGA : -0.693811E-01 0.111003E+00 -0.613202E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.175413E-03 0.195377E-04 -0.531927E-02 + atom # 38 + Hellmann-Feynman : -0.127257E-01 0.601937E-01 -0.477698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671238E-05 -0.117775E-04 -0.218010E-03 + Hartree pot. SCF incomplete : 0.240872E-06 0.131644E-06 0.159031E-05 + Pulay + GGA : 0.126628E-01 -0.599383E-01 0.474737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.559146E-04 0.243754E-03 -0.317714E-02 + atom # 39 + Hellmann-Feynman : -0.108052E+00 0.519798E-01 0.119478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109596E-04 -0.376983E-05 -0.122140E-03 + Hartree pot. SCF incomplete : 0.262379E-06 -0.227412E-06 0.131531E-07 + Pulay + GGA : 0.107996E+00 -0.519302E-01 -0.122725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.659403E-04 0.455820E-04 -0.337006E-02 + atom # 40 + Hellmann-Feynman : 0.152076E-01 -0.105184E+00 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.790262E-04 -0.408013E-04 0.617678E-02 + Hartree pot. SCF incomplete : -0.344798E-06 -0.451332E-06 -0.103887E-05 + Pulay + GGA : -0.142419E-01 0.104324E+00 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.886241E-03 -0.900934E-03 0.846038E-01 + atom # 41 + Hellmann-Feynman : 0.773442E-01 -0.175358E+00 0.258442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164093E-04 0.521768E-05 0.181160E-02 + Hartree pot. SCF incomplete : 0.881179E-07 0.335333E-06 -0.124900E-05 + Pulay + GGA : -0.769547E-01 0.175122E+00 -0.268986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.373134E-03 -0.230044E-03 -0.873387E-02 + atom # 42 + Hellmann-Feynman : 0.273381E-01 -0.101256E+00 -0.211556E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.895208E-03 0.834674E-03 -0.692800E-02 + Hartree pot. SCF incomplete : 0.196000E-06 -0.442831E-06 0.216742E-05 + Pulay + GGA : -0.281466E-01 0.978399E-01 0.217749E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.868415E-04 -0.258229E-02 0.550035E-01 + atom # 43 + Hellmann-Feynman : 0.246930E-01 -0.187689E-02 0.192452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849673E-04 0.181534E-03 0.533610E-02 + Hartree pot. SCF incomplete : -0.973733E-06 -0.466671E-06 0.863950E-06 + Pulay + GGA : -0.242558E-01 0.164347E-02 -0.193282E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.521244E-03 -0.523595E-04 -0.296531E-02 + atom # 44 + Hellmann-Feynman : 0.545592E-01 0.316143E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204763E-03 -0.159052E-03 -0.298440E-02 + Hartree pot. SCF incomplete : -0.781128E-06 -0.450418E-06 0.980271E-07 + Pulay + GGA : -0.527468E-01 -0.305682E-01 -0.143515E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.160686E-02 0.886594E-03 -0.704412E-01 + atom # 45 + Hellmann-Feynman : 0.149133E-01 0.719641E-01 -0.101981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809456E-05 0.580842E-05 0.522872E-04 + Hartree pot. SCF incomplete : 0.370561E-05 0.164574E-05 -0.370471E-05 + Pulay + GGA : -0.148980E-01 -0.720556E-01 0.100946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.270826E-04 -0.840311E-04 -0.986033E-03 + atom # 46 + Hellmann-Feynman : -0.317495E-01 -0.183296E-01 -0.191514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225443E-06 -0.124748E-07 -0.140964E-02 + Hartree pot. SCF incomplete : 0.717903E-07 -0.435457E-07 -0.123773E-05 + Pulay + GGA : 0.295067E-01 0.169910E-01 0.164607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224252E-02 -0.133870E-02 -0.283182E-01 + atom # 47 + Hellmann-Feynman : 0.208526E-01 0.119834E-01 -0.793908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.473209E-05 -0.275901E-05 -0.254152E-03 + Hartree pot. SCF incomplete : -0.508088E-06 -0.772736E-06 0.209570E-05 + Pulay + GGA : -0.194939E-01 -0.112314E-01 0.773488E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.135346E-02 0.748472E-03 -0.206715E-01 + atom # 48 + Hellmann-Feynman : 0.339422E-01 0.238721E-01 0.533759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160556E-04 -0.883206E-05 0.840876E-04 + Hartree pot. SCF incomplete : -0.888630E-07 -0.479471E-06 -0.135997E-05 + Pulay + GGA : -0.340383E-01 -0.240930E-01 -0.535799E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.802124E-04 -0.230201E-03 -0.195760E-02 + atom # 49 + Hellmann-Feynman : -0.276450E-01 -0.159550E-01 0.450191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937848E-05 -0.459841E-05 0.209943E-03 + Hartree pot. SCF incomplete : -0.796141E-06 -0.271695E-06 -0.111953E-05 + Pulay + GGA : 0.276023E-01 0.159308E-01 -0.451640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.528347E-04 -0.290305E-04 -0.124074E-02 + atom # 50 + Hellmann-Feynman : 0.107683E+00 0.621794E-01 -0.468117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680905E-05 -0.345510E-05 -0.106965E-03 + Hartree pot. SCF incomplete : 0.163791E-05 0.656211E-06 0.364741E-06 + Pulay + GGA : -0.107752E+00 -0.622178E-01 0.466031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.743433E-04 -0.411551E-04 -0.219289E-02 + atom # 51 + Hellmann-Feynman : -0.615798E-01 0.115388E+00 0.607691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760867E-05 0.205524E-04 0.251844E-03 + Hartree pot. SCF incomplete : 0.286830E-06 -0.256697E-06 0.444777E-06 + Pulay + GGA : 0.614431E-01 -0.115512E+00 -0.613264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.128812E-03 -0.103177E-03 -0.532062E-02 + atom # 52 + Hellmann-Feynman : 0.400654E-01 0.231973E-01 -0.457154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159017E-04 0.871214E-05 -0.298183E-03 + Hartree pot. SCF incomplete : -0.143122E-06 -0.102318E-06 0.152002E-05 + Pulay + GGA : -0.401623E-01 -0.232284E-01 0.454633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.810881E-04 -0.225032E-04 -0.281764E-02 + atom # 53 + Hellmann-Feynman : 0.325650E-01 0.188624E-01 0.138234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119176E-04 0.615346E-05 -0.166899E-03 + Hartree pot. SCF incomplete : 0.192034E-06 0.133826E-06 -0.538158E-06 + Pulay + GGA : -0.327928E-01 -0.189603E-01 -0.142122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.215713E-03 -0.916716E-04 -0.405547E-02 + atom # 54 + Hellmann-Feynman : -0.833600E-01 0.657352E-01 -0.142323E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105154E-03 0.946849E-05 0.615699E-02 + Hartree pot. SCF incomplete : -0.356180E-06 0.470703E-07 -0.106831E-05 + Pulay + GGA : 0.830774E-01 -0.644612E-01 0.143108E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.388091E-03 0.128351E-02 0.846136E-01 + atom # 55 + Hellmann-Feynman : 0.202391E-01 0.115668E-01 0.184950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376633E-04 -0.238538E-04 0.201345E-02 + Hartree pot. SCF incomplete : 0.539145E-07 0.140169E-06 -0.503023E-06 + Pulay + GGA : -0.202146E-01 -0.114983E-01 -0.194736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.130665E-04 0.448243E-04 -0.777278E-02 + atom # 56 + Hellmann-Feynman : -0.396177E-01 -0.231170E-01 -0.176640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.502226E-03 0.298543E-03 -0.656476E-02 + Hartree pot. SCF incomplete : -0.234419E-07 -0.126976E-08 0.205135E-05 + Pulay + GGA : 0.390466E-01 0.227481E-01 0.182769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.689369E-04 -0.703887E-04 0.547244E-01 + atom # 57 + Hellmann-Feynman : 0.432426E-01 -0.143959E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102895E-03 0.261860E-03 0.489257E-02 + Hartree pot. SCF incomplete : -0.234732E-06 0.446591E-06 -0.134356E-05 + Pulay + GGA : -0.409546E-01 0.137906E+00 -0.199156E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.218493E-02 -0.579025E-02 -0.423618E-02 + atom # 58 + Hellmann-Feynman : 0.110158E+00 -0.969569E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590732E-03 0.359326E-03 -0.198466E-02 + Hartree pot. SCF incomplete : -0.458013E-06 0.274173E-06 0.328676E-07 + Pulay + GGA : -0.106514E+00 0.927018E-01 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.305289E-02 -0.389547E-02 -0.670417E-01 + atom # 59 + Hellmann-Feynman : -0.608616E-01 -0.490979E-01 -0.607272E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241720E-04 0.112303E-05 0.315633E-04 + Hartree pot. SCF incomplete : 0.430323E-06 0.189864E-05 -0.269561E-05 + Pulay + GGA : 0.608793E-01 0.490188E-01 0.597885E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.422672E-04 -0.760631E-04 -0.909798E-03 + atom # 60 + Hellmann-Feynman : 0.222804E-01 -0.495885E-01 -0.207889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182644E-05 -0.288554E-04 -0.142715E-02 + Hartree pot. SCF incomplete : 0.858861E-07 -0.151994E-06 -0.539550E-06 + Pulay + GGA : -0.221832E-01 0.476682E-01 0.178229E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.954567E-04 -0.194929E-02 -0.310876E-01 + atom # 61 + Hellmann-Feynman : 0.602526E-01 -0.450644E-01 -0.702589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138786E-05 0.359766E-05 -0.270211E-03 + Hartree pot. SCF incomplete : -0.121598E-05 -0.522753E-06 0.192711E-05 + Pulay + GGA : -0.583311E-01 0.451522E-01 0.683312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.191889E-02 0.909590E-04 -0.195457E-01 + atom # 62 + Hellmann-Feynman : -0.903911E-01 -0.158267E-01 0.495046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195188E-05 0.874722E-05 0.117587E-03 + Hartree pot. SCF incomplete : -0.772195E-06 -0.156090E-05 -0.132764E-05 + Pulay + GGA : 0.905633E-01 0.155732E-01 -0.497812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.173377E-03 -0.246345E-03 -0.265002E-02 + atom # 63 + Hellmann-Feynman : -0.262009E-02 0.160728E-01 0.444320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167926E-04 0.758951E-05 0.179708E-03 + Hartree pot. SCF incomplete : 0.878803E-07 0.249041E-06 -0.105485E-06 + Pulay + GGA : 0.277340E-02 -0.162577E-01 -0.445770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.136608E-03 -0.176971E-03 -0.127103E-02 + atom # 64 + Hellmann-Feynman : 0.151095E-01 -0.643249E-01 -0.461499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352476E-05 0.762418E-06 -0.116025E-03 + Hartree pot. SCF incomplete : 0.167417E-05 0.105940E-05 -0.313493E-06 + Pulay + GGA : -0.149689E-01 0.641221E-01 0.459414E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.138703E-03 -0.200949E-03 -0.220109E-02 + atom # 65 + Hellmann-Feynman : 0.545781E-01 0.664426E-01 0.799870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292993E-04 0.454592E-04 0.385786E-03 + Hartree pot. SCF incomplete : 0.968086E-07 -0.838986E-08 0.149826E-05 + Pulay + GGA : -0.556303E-01 -0.656191E-01 -0.803735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : -0.108135E-02 0.868952E-03 -0.347772E-02 + atom # 66 + Hellmann-Feynman : 0.456855E-01 -0.410493E-01 -0.477724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.622271E-05 0.129572E-04 -0.216804E-03 + Hartree pot. SCF incomplete : -0.223322E-06 -0.156613E-07 0.105727E-05 + Pulay + GGA : -0.455076E-01 0.408793E-01 0.474780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.171481E-03 -0.157040E-03 -0.315904E-02 + atom # 67 + Hellmann-Feynman : -0.897496E-02 -0.119558E+00 0.119439E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985391E-05 -0.576782E-05 -0.122465E-03 + Hartree pot. SCF incomplete : -0.110312E-06 0.182886E-06 -0.922143E-07 + Pulay + GGA : 0.894825E-02 0.119488E+00 -0.122682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.366736E-04 -0.755164E-04 -0.336559E-02 + atom # 68 + Hellmann-Feynman : -0.239616E+00 0.311530E+00 -0.145595E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270368E-03 0.187516E-02 0.430785E-02 + Hartree pot. SCF incomplete : -0.261514E-06 0.614059E-06 -0.105749E-05 + Pulay + GGA : 0.240992E+00 -0.317221E+00 0.146378E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.164704E-02 -0.381476E-02 0.826016E-01 + atom # 69 + Hellmann-Feynman : -0.113268E+00 0.154679E+00 0.258436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.309173E-06 -0.184232E-04 0.181123E-02 + Hartree pot. SCF incomplete : 0.251911E-06 0.528656E-07 -0.956173E-06 + Pulay + GGA : 0.113182E+00 -0.154164E+00 -0.268994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.855238E-04 0.496151E-03 -0.874828E-02 + atom # 70 + Hellmann-Feynman : -0.738703E-01 0.739282E-01 -0.211547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115042E-02 0.387569E-03 -0.694133E-02 + Hartree pot. SCF incomplete : -0.105184E-06 0.309607E-06 0.211809E-05 + Pulay + GGA : 0.705001E-01 -0.729937E-01 0.217736E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.221989E-02 0.132233E-02 0.549542E-01 + atom # 71 + Hellmann-Feynman : 0.108763E+00 -0.626182E-01 0.197303E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104012E-03 0.410472E-04 0.458782E-02 + Hartree pot. SCF incomplete : -0.297238E-06 0.174566E-06 -0.188418E-05 + Pulay + GGA : -0.106211E+00 0.611425E-01 -0.198387E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.244701E-02 -0.143444E-02 -0.625104E-02 + atom # 72 + Hellmann-Feynman : 0.110405E+00 -0.636711E-01 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597924E-03 0.304297E-03 -0.952525E-03 + Hartree pot. SCF incomplete : 0.300308E-06 -0.171225E-06 0.264200E-05 + Pulay + GGA : -0.104966E+00 0.605245E-01 -0.144833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.484104E-02 -0.284242E-02 -0.610311E-01 + atom # 73 + Hellmann-Feynman : 0.140623E+00 -0.812191E-01 -0.592968E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350854E-04 -0.195939E-04 -0.809196E-05 + Hartree pot. SCF incomplete : 0.695687E-06 -0.408844E-06 -0.239220E-05 + Pulay + GGA : -0.140605E+00 0.812085E-01 0.498623E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.538107E-04 -0.305589E-04 -0.953931E-03 + atom # 74 + Hellmann-Feynman : 0.147290E-01 -0.754837E-01 -0.183534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141403E-04 -0.144208E-04 -0.144349E-02 + Hartree pot. SCF incomplete : -0.140910E-08 0.241729E-06 -0.600247E-06 + Pulay + GGA : -0.133273E-01 0.722346E-01 0.152602E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.141590E-02 -0.326332E-02 -0.323758E-01 + atom # 75 + Hellmann-Feynman : 0.292079E-02 -0.174793E-02 -0.675402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176886E-04 -0.102115E-04 -0.284025E-03 + Hartree pot. SCF incomplete : 0.824770E-07 -0.442677E-07 0.930651E-06 + Pulay + GGA : -0.197996E-02 0.117230E-02 0.654923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.958606E-03 -0.585885E-03 -0.207625E-01 + atom # 76 + Hellmann-Feynman : 0.116318E-01 -0.671814E-02 0.533175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116147E-04 -0.607599E-05 0.118538E-03 + Hartree pot. SCF incomplete : -0.462390E-06 0.270299E-06 -0.366741E-06 + Pulay + GGA : -0.115023E-01 0.664699E-02 -0.536398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.140705E-03 -0.769618E-04 -0.310509E-02 + atom # 77 + Hellmann-Feynman : 0.317326E-02 -0.334053E-01 0.486137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306984E-05 -0.745249E-06 0.211502E-03 + Hartree pot. SCF incomplete : -0.878990E-06 0.105717E-05 -0.999435E-06 + Pulay + GGA : -0.316825E-02 0.332599E-01 -0.487878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.105969E-05 -0.145014E-03 -0.153035E-02 + atom # 78 + Hellmann-Feynman : -0.400494E-01 0.231457E-01 -0.510210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.805285E-05 0.492821E-05 -0.130330E-03 + Hartree pot. SCF incomplete : 0.901412E-06 -0.538495E-06 -0.184171E-05 + Pulay + GGA : 0.402030E-01 -0.232320E-01 0.507593E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.146516E-03 -0.819393E-04 -0.274903E-02 + atom # 79 + Hellmann-Feynman : 0.178218E+00 -0.102999E+00 0.689261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209384E-04 0.169036E-04 0.372461E-03 + Hartree pot. SCF incomplete : -0.154347E-06 0.930247E-07 0.101851E-05 + Pulay + GGA : -0.178793E+00 0.103278E+00 -0.693272E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : -0.596861E-03 0.295258E-03 -0.363752E-02 + atom # 80 + Hellmann-Feynman : -0.143515E-01 0.608273E-01 -0.498303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118049E-04 0.309572E-04 -0.227169E-03 + Hartree pot. SCF incomplete : 0.667680E-06 0.240651E-06 0.179355E-05 + Pulay + GGA : 0.144793E-01 -0.610647E-01 0.494196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.140343E-03 -0.206178E-03 -0.433269E-02 + atom # 81 + Hellmann-Feynman : -0.630772E-01 0.364381E-01 0.674604E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236974E-04 0.147860E-04 -0.149705E-03 + Hartree pot. SCF incomplete : 0.786762E-07 -0.440159E-07 -0.403917E-06 + Pulay + GGA : 0.632686E-01 -0.365758E-01 -0.718921E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.167763E-03 -0.122947E-03 -0.458185E-02 + atom # 82 + Hellmann-Feynman : -0.449238E+01 0.259346E+01 -0.512692E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109241E-01 -0.627662E-02 0.164241E-01 + Hartree pot. SCF incomplete : -0.222164E-07 0.249683E-07 -0.313515E-05 + Pulay + GGA : 0.447031E+01 -0.258074E+01 0.523390E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.111452E-01 0.644237E-02 0.123401E+00 + atom # 83 + Hellmann-Feynman : 0.198106E+00 -0.203808E+00 0.281298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164749E-03 0.605152E-04 0.208607E-02 + Hartree pot. SCF incomplete : 0.193019E-06 0.149626E-07 -0.266265E-06 + Pulay + GGA : -0.200702E+00 0.206066E+00 -0.285279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.243088E-02 0.231813E-02 -0.189457E-02 + atom # 84 + Hellmann-Feynman : -0.818887E+00 0.472637E+00 -0.121216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421518E-03 -0.219898E-03 -0.451077E-02 + Hartree pot. SCF incomplete : 0.115239E-06 -0.589531E-07 0.202038E-05 + Pulay + GGA : 0.814351E+00 -0.470095E+00 0.127712E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : -0.411508E-02 0.232264E-02 0.604477E-01 + atom # 85 + Hellmann-Feynman : 0.144089E+00 0.832922E-01 0.195682E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321921E-03 -0.204687E-03 0.485348E-02 + Hartree pot. SCF incomplete : -0.189546E-06 -0.413488E-07 -0.160075E-05 + Pulay + GGA : -0.137814E+00 -0.796737E-01 -0.196808E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.595272E-02 0.341382E-02 -0.640749E-02 + atom # 86 + Hellmann-Feynman : 0.159135E+00 -0.232866E-01 0.144639E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707919E-03 -0.196900E-03 -0.122569E-02 + Hartree pot. SCF incomplete : 0.796438E-07 0.224502E-06 0.240364E-05 + Pulay + GGA : -0.152221E+00 0.227240E-01 -0.145250E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.620647E-02 -0.759329E-03 -0.623278E-01 + atom # 87 + Hellmann-Feynman : -0.175989E-01 -0.101633E-01 -0.429773E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275674E-04 0.163782E-04 0.250209E-04 + Hartree pot. SCF incomplete : -0.305220E-05 -0.875022E-06 -0.374518E-05 + Pulay + GGA : 0.176943E-01 0.102180E-01 0.420002E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.119868E-03 0.702591E-04 -0.955822E-03 + atom # 88 + Hellmann-Feynman : 0.726921E-01 0.249610E-01 -0.183614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194446E-04 -0.523770E-05 -0.144364E-02 + Hartree pot. SCF incomplete : -0.208404E-06 -0.122194E-06 -0.601397E-06 + Pulay + GGA : -0.692164E-01 -0.246137E-01 0.152680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.349500E-02 0.341973E-03 -0.323786E-01 + atom # 89 + Hellmann-Feynman : 0.570945E-01 -0.162915E-01 -0.679369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268965E-04 0.122025E-04 -0.282860E-03 + Hartree pot. SCF incomplete : 0.392496E-07 0.808289E-06 0.230205E-05 + Pulay + GGA : -0.553111E-01 0.155001E-01 0.661559E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.181035E-02 -0.778385E-03 -0.180904E-01 + atom # 90 + Hellmann-Feynman : -0.851810E-01 -0.492206E-01 0.509071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904379E-05 0.514481E-05 0.125946E-03 + Hartree pot. SCF incomplete : 0.126634E-05 0.596324E-06 -0.246291E-05 + Pulay + GGA : 0.854129E-01 0.493573E-01 -0.511857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.242134E-03 0.142471E-03 -0.266256E-02 + atom # 91 + Hellmann-Feynman : 0.304790E-01 0.139634E-01 0.486149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.548255E-08 0.396015E-05 0.211357E-03 + Hartree pot. SCF incomplete : -0.135385E-05 0.799498E-07 -0.100760E-05 + Pulay + GGA : -0.303495E-01 -0.138978E-01 -0.487891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.128124E-03 0.696224E-04 -0.153113E-02 + atom # 92 + Hellmann-Feynman : -0.146662E-01 -0.740870E-01 -0.488463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718495E-05 0.902614E-05 -0.115414E-03 + Hartree pot. SCF incomplete : -0.250436E-05 -0.156106E-05 0.197392E-05 + Pulay + GGA : 0.149728E-01 0.741520E-01 0.486254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.296921E-03 0.723765E-04 -0.232309E-02 + atom # 93 + Hellmann-Feynman : 0.462322E-01 0.265053E-01 0.820397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195679E-04 -0.141151E-04 0.290354E-03 + Hartree pot. SCF incomplete : 0.565265E-06 0.384444E-06 0.156666E-05 + Pulay + GGA : -0.470168E-01 -0.268974E-01 -0.824866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : -0.803629E-03 -0.405876E-03 -0.417697E-02 + atom # 94 + Hellmann-Feynman : -0.598452E-01 -0.179676E-01 -0.498268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191843E-04 -0.255728E-04 -0.228628E-03 + Hartree pot. SCF incomplete : 0.132390E-06 -0.695203E-06 0.179069E-05 + Pulay + GGA : 0.601086E-01 0.179764E-01 0.494147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.244354E-03 -0.174144E-04 -0.434714E-02 + atom # 95 + Hellmann-Feynman : -0.596016E-03 -0.344596E-01 0.153687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863301E-05 -0.430582E-05 -0.169789E-03 + Hartree pot. SCF incomplete : 0.243388E-06 0.252270E-06 0.539617E-07 + Pulay + GGA : 0.468643E-03 0.344942E-01 -0.157706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.118497E-03 0.305415E-04 -0.418930E-02 + atom # 96 + Hellmann-Feynman : -0.999772E+00 -0.576536E+00 -0.137532E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.482761E-02 -0.273430E-02 0.605279E-02 + Hartree pot. SCF incomplete : 0.166232E-05 0.103280E-05 -0.262418E-05 + Pulay + GGA : 0.102134E+01 0.588885E+00 0.138181E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.167374E-01 0.961591E-02 0.708825E-01 + atom # 97 + Hellmann-Feynman : 0.275579E+00 -0.697569E-01 0.281632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375360E-04 -0.169840E-03 0.208000E-02 + Hartree pot. SCF incomplete : 0.829861E-07 -0.168280E-06 -0.264733E-06 + Pulay + GGA : -0.278850E+00 0.708159E-01 -0.285615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.323305E-02 0.889007E-03 -0.190305E-02 + atom # 98 + Hellmann-Feynman : -0.252791E+00 -0.308338E-01 -0.199855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566010E-03 -0.160211E-02 -0.843918E-02 + Hartree pot. SCF incomplete : -0.145480E-06 0.260133E-06 0.156345E-05 + Pulay + GGA : 0.255736E+00 0.332444E-01 0.205720E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.237935E-02 0.808782E-03 0.502101E-01 + atom # 99 + Hellmann-Feynman : 0.103126E+00 0.109690E+00 0.198241E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191904E-03 -0.248406E-03 0.489244E-02 + Hartree pot. SCF incomplete : 0.452640E-07 -0.151486E-06 -0.146096E-05 + Pulay + GGA : -0.990334E-01 -0.104686E+00 -0.199154E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.390050E-02 0.475482E-02 -0.423489E-02 + atom # 100 + Hellmann-Feynman : 0.593105E-01 0.149626E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.488988E-03 -0.575542E-03 -0.122574E-02 + Hartree pot. SCF incomplete : 0.137670E-06 -0.210584E-07 0.238673E-05 + Pulay + GGA : -0.563418E-01 -0.143352E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.247984E-02 0.569801E-02 -0.623333E-01 + atom # 101 + Hellmann-Feynman : 0.729260E-01 -0.280977E-01 -0.607711E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123139E-04 0.213394E-04 0.315194E-04 + Hartree pot. SCF incomplete : -0.393698E-06 -0.142429E-05 -0.201052E-05 + Pulay + GGA : -0.728686E-01 0.281530E-01 0.598309E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.447006E-04 0.752376E-04 -0.910710E-03 + atom # 102 + Hellmann-Feynman : 0.579582E-01 0.504619E-01 -0.183594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531419E-05 0.191863E-04 -0.144363E-02 + Hartree pot. SCF incomplete : -0.359275E-06 -0.105859E-06 -0.584057E-06 + Pulay + GGA : -0.558833E-01 -0.476888E-01 0.152660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.207983E-02 0.279221E-02 -0.323778E-01 + atom # 103 + Hellmann-Feynman : 0.144751E-01 0.575753E-01 -0.679397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240059E-04 0.171518E-04 -0.282993E-03 + Hartree pot. SCF incomplete : 0.106320E-05 -0.755482E-06 0.269390E-05 + Pulay + GGA : -0.142413E-01 -0.556835E-01 0.661584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.258930E-03 0.190816E-02 -0.180936E-01 + atom # 104 + Hellmann-Feynman : 0.589062E-01 -0.703052E-01 0.495054E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754173E-05 -0.220299E-05 0.116522E-03 + Hartree pot. SCF incomplete : 0.163611E-05 0.366131E-06 -0.157972E-05 + Pulay + GGA : -0.587743E-01 0.705879E-01 -0.497821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.126042E-03 0.280909E-03 -0.265225E-02 + atom # 105 + Hellmann-Feynman : 0.273695E-01 0.194074E-01 0.486154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296473E-05 -0.159625E-05 0.211218E-03 + Hartree pot. SCF incomplete : 0.184977E-06 -0.860800E-06 -0.890914E-06 + Pulay + GGA : -0.272476E-01 -0.193299E-01 -0.487896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.125027E-03 0.750080E-04 -0.153249E-02 + atom # 106 + Hellmann-Feynman : -0.715009E-01 0.243258E-01 -0.488413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421055E-05 -0.114081E-04 -0.115397E-03 + Hartree pot. SCF incomplete : -0.347749E-05 -0.138749E-05 0.108001E-05 + Pulay + GGA : 0.717113E-01 -0.240917E-01 0.486205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.211139E-03 0.221324E-03 -0.232270E-02 + atom # 107 + Hellmann-Feynman : -0.848999E-01 0.140371E-01 0.799929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205705E-04 -0.418038E-04 0.386318E-03 + Hartree pot. SCF incomplete : 0.422558E-07 0.381315E-07 0.179692E-05 + Pulay + GGA : 0.846495E-01 -0.153121E-01 -0.803810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.270922E-03 -0.131671E-02 -0.349252E-02 + atom # 108 + Hellmann-Feynman : -0.454454E-01 -0.428100E-01 -0.498228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311534E-04 -0.485634E-05 -0.228757E-03 + Hartree pot. SCF incomplete : -0.216591E-06 -0.567750E-07 0.182322E-05 + Pulay + GGA : 0.455779E-01 0.430490E-01 0.494114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.101149E-03 0.234068E-03 -0.434089E-02 + atom # 109 + Hellmann-Feynman : -0.301266E-01 0.166908E-01 0.153730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348601E-05 0.651959E-05 -0.169471E-03 + Hartree pot. SCF incomplete : 0.151312E-06 0.333650E-06 0.257974E-06 + Pulay + GGA : 0.300622E-01 -0.167784E-01 -0.157734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.608566E-04 -0.807524E-04 -0.417310E-02 + atom # 110 + Hellmann-Feynman : -0.150619E+00 -0.363531E+00 -0.145608E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170267E-02 -0.684711E-03 0.434536E-02 + Hartree pot. SCF incomplete : -0.197525E-07 -0.128330E-06 -0.890880E-06 + Pulay + GGA : 0.154889E+00 0.367773E+00 0.146389E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.256682E-02 0.355735E-02 0.824424E-01 + atom # 111 + Hellmann-Feynman : 0.776189E-01 0.273037E+00 0.281681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127454E-03 0.117816E-03 0.209198E-02 + Hartree pot. SCF incomplete : -0.527474E-07 0.258304E-07 -0.534998E-06 + Pulay + GGA : -0.783521E-01 -0.276340E+00 -0.285706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.860771E-03 -0.318491E-02 -0.193299E-02 + atom # 112 + Hellmann-Feynman : -0.152942E+00 -0.203788E+00 -0.199900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168258E-02 0.318148E-03 -0.844841E-02 + Hartree pot. SCF incomplete : 0.176812E-07 -0.258995E-06 0.137487E-05 + Pulay + GGA : 0.156532E+00 0.205090E+00 0.205770E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.190743E-02 0.161981E-02 0.502518E-01 + atom # 113 + Hellmann-Feynman : -0.147505E-04 0.192795E+00 0.187464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552784E-08 -0.298996E-03 0.539444E-02 + Hartree pot. SCF incomplete : 0.271417E-06 -0.737774E-06 0.140474E-05 + Pulay + GGA : 0.133247E-04 -0.186129E+00 -0.188458E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.115987E-05 0.636623E-02 -0.454485E-02 + atom # 114 + Hellmann-Feynman : 0.290778E-01 0.144045E+00 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.513303E-04 -0.752487E-03 -0.198460E-02 + Hartree pot. SCF incomplete : -0.102057E-06 -0.536702E-06 0.340022E-06 + Pulay + GGA : -0.272170E-01 -0.138759E+00 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.180937E-02 0.453298E-02 -0.670389E-01 + atom # 115 + Hellmann-Feynman : 0.345334E-05 0.323303E-01 -0.107069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473254E-08 -0.129132E-04 0.410596E-04 + Hartree pot. SCF incomplete : -0.109716E-06 0.118680E-06 -0.125026E-05 + Pulay + GGA : -0.328474E-05 -0.323543E-01 0.106130E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.636168E-07 -0.368172E-04 -0.898497E-03 + atom # 116 + Hellmann-Feynman : -0.234732E-04 0.132666E+00 -0.209891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355684E-08 0.253166E-05 -0.144471E-02 + Hartree pot. SCF incomplete : -0.231563E-06 -0.122715E-06 -0.959521E-06 + Pulay + GGA : 0.222497E-04 -0.128662E+00 0.179085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.145154E-05 0.400564E-02 -0.322515E-01 + atom # 117 + Hellmann-Feynman : 0.892975E-02 0.747279E-01 -0.702539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227568E-05 -0.300488E-05 -0.270363E-03 + Hartree pot. SCF incomplete : 0.939051E-06 -0.301073E-06 0.187873E-05 + Pulay + GGA : -0.999372E-02 -0.731548E-01 0.683264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.106531E-02 0.156981E-02 -0.195431E-01 + atom # 118 + Hellmann-Feynman : -0.657146E-05 0.786990E-01 0.558908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.437521E-08 -0.916412E-05 0.980025E-04 + Hartree pot. SCF incomplete : -0.235472E-06 -0.356383E-06 -0.657032E-06 + Pulay + GGA : 0.672587E-05 -0.783299E-01 -0.561380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.854380E-07 0.359568E-03 -0.237489E-02 + atom # 119 + Hellmann-Feynman : -0.553571E-05 -0.569533E-02 0.448150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205934E-07 -0.519380E-05 0.210412E-03 + Hartree pot. SCF incomplete : 0.106419E-05 -0.231060E-06 -0.111192E-05 + Pulay + GGA : 0.577133E-05 0.587402E-02 -0.449658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.127922E-05 0.173268E-03 -0.129921E-02 + atom # 120 + Hellmann-Feynman : 0.481942E-01 0.452594E-01 -0.461487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138356E-05 -0.353807E-05 -0.116225E-03 + Hartree pot. SCF incomplete : -0.132707E-06 0.873252E-06 -0.527083E-06 + Pulay + GGA : -0.480928E-01 -0.450288E-01 0.459405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.102669E-03 0.227984E-03 -0.219876E-02 + atom # 121 + Hellmann-Feynman : 0.508432E-06 -0.119516E+00 0.721756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236787E-08 -0.671441E-04 0.368089E-03 + Hartree pot. SCF incomplete : -0.115630E-06 0.461408E-07 0.112437E-05 + Pulay + GGA : -0.310512E-05 0.118037E+00 -0.725234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.271469E-05 -0.154537E-02 -0.310873E-02 + atom # 122 + Hellmann-Feynman : -0.357666E-05 0.186569E-01 -0.487247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590365E-08 -0.205097E-04 -0.232221E-03 + Hartree pot. SCF incomplete : -0.425989E-06 0.459406E-06 0.163083E-05 + Pulay + GGA : 0.297525E-05 -0.180310E-01 0.483859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.102150E-05 0.605851E-03 -0.361862E-02 + atom # 123 + Hellmann-Feynman : 0.108084E+00 0.519846E-01 0.119475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109471E-04 -0.375913E-05 -0.122136E-03 + Hartree pot. SCF incomplete : 0.245462E-06 -0.240277E-06 -0.221375E-06 + Pulay + GGA : -0.108032E+00 -0.519354E-01 -0.122722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.637009E-04 0.451732E-04 -0.336988E-02 + atom # 124 + Hellmann-Feynman : -0.322354E-04 -0.416370E-01 -0.141543E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.613399E-06 0.583433E-04 0.668104E-02 + Hartree pot. SCF incomplete : -0.370585E-07 -0.942034E-06 -0.147961E-05 + Pulay + GGA : 0.175186E-04 0.393467E-01 0.142322E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.153673E-04 -0.223288E-02 0.845393E-01 + atom # 125 + Hellmann-Feynman : 0.156990E-04 -0.118525E+00 0.384505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112728E-06 -0.174457E-03 0.212847E-02 + Hartree pot. SCF incomplete : -0.827272E-07 0.656152E-06 -0.980045E-06 + Pulay + GGA : -0.160965E-04 0.113866E+00 -0.389583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.592876E-06 -0.483216E-02 -0.295003E-02 + atom # 126 + Hellmann-Feynman : -0.271556E-01 -0.101181E+00 -0.211567E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893689E-03 0.834238E-03 -0.692806E-02 + Hartree pot. SCF incomplete : -0.187982E-06 -0.451123E-06 0.200958E-05 + Pulay + GGA : 0.280569E-01 0.977645E-01 0.217762E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.748796E-05 -0.258269E-02 0.550166E-01 + atom # 127 + Hellmann-Feynman : 0.152629E-01 0.893223E-02 0.193556E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148052E-05 -0.180083E-04 0.554688E-02 + Hartree pot. SCF incomplete : 0.467159E-06 0.128515E-06 0.183446E-05 + Pulay + GGA : -0.145941E-01 -0.855065E-02 -0.194225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.670748E-03 0.363708E-03 -0.113465E-02 + atom # 128 + Hellmann-Feynman : 0.648764E-05 0.232885E+00 0.141935E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.894495E-08 -0.215959E-03 -0.347522E-02 + Hartree pot. SCF incomplete : 0.536051E-08 0.631974E-06 -0.822997E-06 + Pulay + GGA : -0.661721E-05 -0.225641E+00 -0.142633E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.115268E-06 0.702843E-02 -0.732882E-01 + atom # 129 + Hellmann-Feynman : -0.180054E+00 -0.103921E+00 -0.105003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294756E-04 -0.163759E-04 0.546691E-04 + Hartree pot. SCF incomplete : -0.174457E-05 -0.536152E-06 -0.161811E-05 + Pulay + GGA : 0.180017E+00 0.103899E+00 0.103887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.681637E-04 -0.392523E-04 -0.106317E-02 + atom # 130 + Hellmann-Feynman : 0.486705E-01 0.559220E-01 -0.153418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323402E-05 0.577568E-05 -0.143979E-02 + Hartree pot. SCF incomplete : 0.300956E-06 -0.978244E-07 -0.943467E-06 + Pulay + GGA : -0.464134E-01 -0.545274E-01 0.127498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.225421E-02 0.140033E-02 -0.273607E-01 + atom # 131 + Hellmann-Feynman : 0.108133E-04 -0.386380E-01 -0.763810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.372025E-08 0.210880E-05 -0.278570E-03 + Hartree pot. SCF incomplete : -0.258057E-06 0.165511E-06 0.692963E-06 + Pulay + GGA : -0.942872E-05 0.388797E-01 0.746552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.112276E-05 0.243931E-03 -0.175359E-01 + atom # 132 + Hellmann-Feynman : -0.869871E-01 -0.502100E-01 0.517226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646661E-05 -0.271175E-05 0.121699E-03 + Hartree pot. SCF incomplete : -0.165414E-05 -0.644807E-06 0.135337E-06 + Pulay + GGA : 0.870035E-01 0.502200E-01 -0.519521E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : 0.834140E-05 0.658976E-05 -0.217273E-02 + atom # 133 + Hellmann-Feynman : 0.118366E-01 0.175804E-02 0.454815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714076E-05 0.692622E-05 0.215376E-03 + Hartree pot. SCF incomplete : -0.850229E-06 -0.404539E-06 -0.984581E-06 + Pulay + GGA : -0.118525E-01 -0.171427E-02 -0.456358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.957876E-05 0.502950E-04 -0.132825E-02 + atom # 134 + Hellmann-Feynman : 0.477412E-05 -0.132163E+00 -0.437246E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456287E-08 0.437569E-05 -0.100248E-03 + Hartree pot. SCF incomplete : 0.731378E-06 -0.107523E-05 -0.594565E-06 + Pulay + GGA : -0.620156E-05 0.132274E+00 0.434867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.691499E-06 0.115045E-03 -0.248037E-02 + atom # 135 + Hellmann-Feynman : -0.221614E-01 -0.128490E-01 0.675423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297631E-05 0.447148E-06 0.340108E-03 + Hartree pot. SCF incomplete : 0.106279E-06 0.233271E-06 0.876866E-06 + Pulay + GGA : 0.219545E-01 0.127446E-01 -0.680646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.209690E-03 -0.103703E-03 -0.488248E-02 + atom # 136 + Hellmann-Feynman : -0.777721E-01 0.555810E-01 -0.521705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943505E-05 0.141880E-04 -0.244937E-03 + Hartree pot. SCF incomplete : 0.246861E-06 0.248568E-06 0.157363E-05 + Pulay + GGA : 0.776748E-01 -0.555615E-01 0.518659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.876401E-04 0.339193E-04 -0.328917E-02 + atom # 137 + Hellmann-Feynman : 0.153650E-04 -0.188769E+00 0.159932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671721E-08 -0.202919E-04 -0.121634E-03 + Hartree pot. SCF incomplete : 0.292434E-06 0.240448E-06 -0.587170E-06 + Pulay + GGA : -0.183186E-04 0.188373E+00 -0.163485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.265439E-05 -0.416630E-03 -0.367541E-02 + atom # 138 + Hellmann-Feynman : -0.105371E-01 -0.622551E-02 -0.143492E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.957488E-04 0.972612E-04 0.548201E-02 + Hartree pot. SCF incomplete : 0.161727E-06 -0.786184E-07 -0.107497E-05 + Pulay + GGA : 0.104541E-01 0.617393E-02 0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.129280E-04 0.456055E-04 0.847535E-01 + atom # 139 + Hellmann-Feynman : 0.381330E-01 -0.106092E+00 0.248455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.642358E-04 -0.915682E-04 0.208043E-02 + Hartree pot. SCF incomplete : -0.223300E-06 -0.502234E-07 -0.839282E-06 + Pulay + GGA : -0.381872E-01 0.105077E+00 -0.257467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.986987E-05 -0.110647E-02 -0.693143E-02 + atom # 140 + Hellmann-Feynman : 0.817380E-04 -0.705827E-01 -0.187517E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593694E-06 -0.324018E-04 -0.644579E-02 + Hartree pot. SCF incomplete : -0.558708E-07 0.449692E-06 0.177772E-05 + Pulay + GGA : -0.342278E-04 0.696627E-01 0.193640E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.480480E-04 -0.951961E-03 0.547819E-01 + atom # 141 + Hellmann-Feynman : 0.166791E+00 -0.961335E-01 0.187464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242906E-03 0.121402E-03 0.539442E-02 + Hartree pot. SCF incomplete : -0.780505E-06 0.450380E-06 0.151085E-05 + Pulay + GGA : -0.161017E+00 0.927970E-01 -0.188458E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.553063E-02 -0.321467E-02 -0.454339E-02 + atom # 142 + Hellmann-Feynman : 0.201464E+00 -0.116255E+00 0.141934E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151754E-03 0.465209E-04 -0.347536E-02 + Hartree pot. SCF incomplete : 0.614476E-06 -0.363426E-06 -0.795323E-06 + Pulay + GGA : -0.195197E+00 0.112629E+00 -0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.611573E-02 -0.357908E-02 -0.732955E-01 + atom # 143 + Hellmann-Feynman : 0.280540E-01 -0.161870E-01 -0.107076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118776E-04 0.766047E-05 0.408603E-04 + Hartree pot. SCF incomplete : -0.181930E-06 0.108611E-06 -0.497750E-06 + Pulay + GGA : -0.280726E-01 0.161983E-01 0.106138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.307185E-04 0.190180E-04 -0.897719E-03 + atom # 144 + Hellmann-Feynman : 0.728031E-01 0.142230E-01 -0.153400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350064E-05 -0.580560E-05 -0.143971E-02 + Hartree pot. SCF incomplete : 0.238286E-07 -0.797490E-07 -0.115439E-05 + Pulay + GGA : -0.704265E-01 -0.130263E-01 0.127480E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.238013E-02 0.119079E-02 -0.273604E-01 + atom # 145 + Hellmann-Feynman : -0.334962E-01 0.193113E-01 -0.763842E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181870E-05 -0.993635E-06 -0.278546E-03 + Hartree pot. SCF incomplete : 0.244569E-06 -0.136853E-06 0.100700E-05 + Pulay + GGA : 0.337332E-01 -0.194798E-01 0.746583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.239100E-03 -0.169614E-03 -0.175366E-01 + atom # 146 + Hellmann-Feynman : 0.682343E-01 -0.393256E-01 0.558888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.835615E-05 0.488138E-05 0.980777E-04 + Hartree pot. SCF incomplete : 0.372908E-06 -0.206981E-06 -0.112338E-05 + Pulay + GGA : -0.679226E-01 0.391464E-01 -0.561358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.303706E-03 -0.174591E-03 -0.237301E-02 + atom # 147 + Hellmann-Feynman : 0.747577E-02 0.941948E-02 0.454833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904317E-05 0.363171E-05 0.215233E-03 + Hartree pot. SCF incomplete : 0.144149E-05 0.131461E-05 -0.814701E-06 + Pulay + GGA : -0.744984E-02 -0.945816E-02 -0.456377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.364072E-04 -0.337306E-04 -0.132960E-02 + atom # 148 + Hellmann-Feynman : -0.114515E+00 0.661452E-01 -0.437258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351665E-05 -0.214460E-05 -0.100139E-03 + Hartree pot. SCF incomplete : -0.158616E-05 0.914580E-06 -0.783625E-06 + Pulay + GGA : 0.114613E+00 -0.662004E-01 0.434875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : 0.100139E-03 -0.565096E-04 -0.248311E-02 + atom # 149 + Hellmann-Feynman : -0.103511E+00 0.597385E-01 0.721789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.620538E-04 0.356634E-04 0.365183E-03 + Hartree pot. SCF incomplete : 0.227128E-06 -0.129265E-06 0.107518E-05 + Pulay + GGA : 0.102198E+00 -0.590022E-01 -0.725277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.137450E-02 0.771836E-03 -0.312230E-02 + atom # 150 + Hellmann-Feynman : 0.925954E-02 -0.950347E-01 -0.521750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164533E-04 0.163229E-05 -0.245674E-03 + Hartree pot. SCF incomplete : -0.288158E-07 -0.569565E-07 0.152902E-05 + Pulay + GGA : -0.931337E-02 0.949539E-01 0.518707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.374102E-04 -0.792280E-04 -0.328711E-02 + atom # 151 + Hellmann-Feynman : -0.163491E+00 0.944830E-01 0.159953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185159E-04 0.104614E-04 -0.122460E-03 + Hartree pot. SCF incomplete : 0.146533E-06 -0.864972E-07 -0.419553E-06 + Pulay + GGA : 0.163128E+00 -0.942846E-01 -0.163516E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.381195E-03 0.208755E-03 -0.368570E-02 + atom # 152 + Hellmann-Feynman : -0.357499E-01 0.204869E-01 -0.141544E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874664E-05 0.323104E-04 0.667930E-02 + Hartree pot. SCF incomplete : -0.793860E-06 0.462403E-06 -0.139901E-05 + Pulay + GGA : 0.337651E-01 -0.193452E-01 0.142323E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.197688E-02 0.117448E-02 0.845625E-01 + atom # 153 + Hellmann-Feynman : -0.727816E-01 0.859279E-01 0.248527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489359E-04 0.103333E-03 0.207894E-02 + Hartree pot. SCF incomplete : -0.130148E-06 -0.178703E-06 -0.707493E-06 + Pulay + GGA : 0.718361E-01 -0.854506E-01 -0.257552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.994552E-03 0.580429E-03 -0.694646E-02 + atom # 154 + Hellmann-Feynman : -0.608724E-01 0.349978E-01 -0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423573E-04 0.410724E-04 -0.644651E-02 + Hartree pot. SCF incomplete : 0.325235E-06 -0.195679E-06 0.176525E-05 + Pulay + GGA : 0.601478E-01 -0.345770E-01 0.193647E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.766629E-03 0.461714E-03 0.547653E-01 + atom # 155 + Hellmann-Feynman : 0.146422E+00 0.347307E-01 0.198237E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294671E-03 -0.701878E-04 0.489268E-02 + Hartree pot. SCF incomplete : -0.500561E-06 -0.154552E-07 -0.133969E-05 + Pulay + GGA : -0.140040E+00 -0.336920E-01 -0.199149E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.608691E-02 0.968468E-03 -0.423665E-02 + atom # 156 + Hellmann-Feynman : 0.139208E+00 -0.467687E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.642076E-03 0.270390E-03 -0.198481E-02 + Hartree pot. SCF incomplete : -0.469350E-06 0.256652E-06 0.298175E-07 + Pulay + GGA : -0.133704E+00 0.457338E-01 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.486146E-02 -0.764264E-03 -0.670402E-01 + atom # 157 + Hellmann-Feynman : 0.120847E-01 0.772272E-01 -0.607095E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117639E-04 -0.205498E-04 0.313390E-04 + Hartree pot. SCF incomplete : -0.144411E-05 -0.129050E-05 -0.266030E-05 + Pulay + GGA : -0.120065E-01 -0.772027E-01 0.597710E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.884745E-04 0.259291E-05 -0.909822E-03 + atom # 158 + Hellmann-Feynman : 0.114826E+00 -0.663318E-01 -0.209868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231466E-05 -0.143809E-05 -0.144456E-02 + Hartree pot. SCF incomplete : -0.251073E-06 0.143215E-06 -0.127862E-05 + Pulay + GGA : -0.111322E+00 0.642655E-01 0.179065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.350594E-02 -0.206759E-02 -0.322493E-01 + atom # 159 + Hellmann-Feynman : 0.692146E-01 -0.297100E-01 -0.702518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365969E-05 -0.388515E-06 -0.270158E-03 + Hartree pot. SCF incomplete : -0.165117E-06 0.130410E-05 0.191935E-05 + Pulay + GGA : -0.683566E-01 0.279536E-01 0.683245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.854238E-03 -0.175550E-02 -0.195406E-01 + atom # 160 + Hellmann-Feynman : -0.314869E-01 0.861964E-01 0.495077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.571608E-05 -0.568313E-05 0.116829E-03 + Hartree pot. SCF incomplete : 0.981869E-06 0.144906E-05 -0.132878E-05 + Pulay + GGA : 0.317922E-01 -0.862131E-01 -0.497846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.300637E-03 -0.209322E-04 -0.265356E-02 + atom # 161 + Hellmann-Feynman : -0.492713E-02 0.280992E-02 0.448117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.483211E-05 0.327357E-05 0.210166E-03 + Hartree pot. SCF incomplete : -0.215182E-06 0.117232E-06 -0.167923E-05 + Pulay + GGA : 0.507993E-02 -0.289786E-02 -0.449623E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.147747E-03 -0.845512E-04 -0.129785E-02 + atom # 162 + Hellmann-Feynman : 0.633118E-01 0.190964E-01 -0.461492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237728E-05 0.273536E-05 -0.116283E-03 + Hartree pot. SCF incomplete : -0.101960E-06 -0.197833E-05 -0.284537E-06 + Pulay + GGA : -0.630653E-01 -0.191144E-01 0.459408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.244020E-03 -0.172308E-04 -0.219995E-02 + atom # 163 + Hellmann-Feynman : -0.301262E-01 -0.806299E-01 0.800007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504352E-04 0.344666E-05 0.381871E-03 + Hartree pot. SCF incomplete : 0.581307E-07 -0.780228E-07 0.149317E-05 + Pulay + GGA : 0.288887E-01 0.810793E-01 -0.803894E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : -0.128784E-02 0.452762E-03 -0.350318E-02 + atom # 164 + Hellmann-Feynman : 0.162307E-01 -0.934305E-02 -0.487256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176956E-04 0.101931E-04 -0.232211E-03 + Hartree pot. SCF incomplete : 0.106091E-07 -0.360091E-08 0.232874E-05 + Pulay + GGA : -0.157024E-01 0.903143E-02 0.483867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.510607E-03 -0.301438E-03 -0.361937E-02 + atom # 165 + Hellmann-Feynman : 0.992000E-01 0.675307E-01 0.119444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.855438E-06 0.102917E-04 -0.124043E-03 + Hartree pot. SCF incomplete : -0.217365E-06 0.389419E-08 -0.933204E-07 + Pulay + GGA : -0.991471E-01 -0.674901E-01 -0.122709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.535515E-04 0.509159E-04 -0.338952E-02 + atom # 166 + Hellmann-Feynman : -0.389837E+00 0.515703E-01 -0.145593E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143087E-02 -0.109842E-02 0.432500E-02 + Hartree pot. SCF incomplete : -0.653045E-06 -0.570491E-07 -0.108989E-05 + Pulay + GGA : 0.395445E+00 -0.498887E-01 0.146376E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.417611E-02 0.583140E-03 0.826193E-01 + atom # 167 + Hellmann-Feynman : -0.102721E+00 0.591455E-01 0.384576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152552E-03 0.879533E-04 0.212114E-02 + Hartree pot. SCF incomplete : 0.467085E-06 -0.269286E-06 -0.708492E-06 + Pulay + GGA : 0.986116E-01 -0.568045E-01 -0.389639E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.426105E-02 0.242869E-02 -0.294278E-02 + atom # 168 + Hellmann-Feynman : -0.101189E+00 0.269488E-01 -0.211547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259196E-03 -0.116103E-02 -0.692391E-02 + Hartree pot. SCF incomplete : -0.336065E-06 -0.719280E-07 0.213038E-05 + Pulay + GGA : 0.987125E-01 -0.245113E-01 0.217736E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.221741E-02 0.127639E-02 0.549640E-01 + atom # 169 + Hellmann-Feynman : 0.816700E-01 -0.225358E-01 0.191170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288807E-03 -0.265785E-03 0.524582E-02 + Hartree pot. SCF incomplete : -0.494597E-06 0.358998E-07 -0.120324E-05 + Pulay + GGA : -0.779821E-01 0.226135E-01 -0.192187E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.339864E-02 -0.188057E-03 -0.492214E-02 + atom # 170 + Hellmann-Feynman : 0.167019E+00 0.801535E-02 0.142319E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359340E-03 -0.782661E-04 -0.273389E-02 + Hartree pot. SCF incomplete : 0.333545E-06 0.127023E-06 0.148713E-05 + Pulay + GGA : -0.161479E+00 -0.712702E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.518070E-02 0.810190E-03 -0.734608E-01 + atom # 171 + Hellmann-Feynman : 0.129973E-02 -0.759196E-01 -0.159108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443648E-06 0.106395E-04 0.308117E-04 + Hartree pot. SCF incomplete : -0.741527E-06 -0.993781E-06 -0.326733E-05 + Pulay + GGA : -0.120277E-02 0.760094E-01 0.158334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.966663E-04 0.994104E-04 -0.746366E-03 + atom # 172 + Hellmann-Feynman : 0.541500E-01 0.545583E-02 -0.207889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239645E-04 0.159146E-04 -0.142723E-02 + Hartree pot. SCF incomplete : 0.175797E-06 0.637373E-10 -0.540958E-06 + Pulay + GGA : -0.524722E-01 -0.464613E-02 0.178229E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.170192E-02 0.825618E-03 -0.310879E-01 + atom # 173 + Hellmann-Feynman : -0.326464E-02 -0.296215E-01 -0.671125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421073E-05 0.159536E-06 -0.277278E-03 + Hartree pot. SCF incomplete : 0.270584E-07 -0.405448E-06 -0.625223E-06 + Pulay + GGA : 0.309634E-02 0.283542E-01 0.655598E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.164063E-03 -0.126759E-02 -0.158053E-01 + atom # 174 + Hellmann-Feynman : 0.818908E-02 -0.580889E-01 0.427454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.622345E-05 0.426540E-05 0.113206E-03 + Hartree pot. SCF incomplete : -0.426004E-06 0.663539E-06 -0.762700E-06 + Pulay + GGA : -0.797154E-02 0.581720E-01 -0.429308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.210887E-03 0.880910E-04 -0.174209E-02 + atom # 175 + Hellmann-Feynman : -0.151539E-01 -0.578633E-02 0.444323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142373E-04 0.117736E-04 0.179904E-03 + Hartree pot. SCF incomplete : -0.619125E-06 -0.122451E-07 -0.105380E-06 + Pulay + GGA : 0.153930E-01 0.574503E-02 -0.445775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.224288E-03 -0.295388E-04 -0.127175E-02 + atom # 176 + Hellmann-Feynman : -0.610806E-01 -0.344186E-01 -0.413756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371991E-05 -0.360898E-05 -0.117869E-03 + Hartree pot. SCF incomplete : -0.173001E-06 0.313355E-06 0.305351E-06 + Pulay + GGA : 0.612076E-01 0.345918E-01 0.411994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.123104E-03 0.169911E-03 -0.187897E-02 + atom # 177 + Hellmann-Feynman : -0.739445E-01 -0.176538E-01 0.765466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353090E-04 -0.884516E-05 0.211388E-03 + Hartree pot. SCF incomplete : 0.183853E-06 0.257036E-06 0.676816E-06 + Pulay + GGA : 0.739626E-01 0.178006E-01 -0.771333E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.535881E-04 0.138248E-03 -0.565475E-02 + atom # 178 + Hellmann-Feynman : 0.585464E-01 -0.190835E-01 -0.477642E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126886E-04 -0.216545E-05 -0.218330E-03 + Hartree pot. SCF incomplete : -0.105158E-06 0.200930E-06 0.104869E-05 + Pulay + GGA : -0.583023E-01 0.190300E-01 0.474671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.231314E-03 -0.555044E-04 -0.318764E-02 + atom # 179 + Hellmann-Feynman : -0.302066E-01 -0.202022E-01 0.182740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886394E-05 -0.170819E-04 -0.188931E-03 + Hartree pot. SCF incomplete : 0.302973E-06 0.138780E-06 0.393878E-06 + Pulay + GGA : 0.301976E-01 0.203172E-01 -0.186440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.150686E-06 0.981457E-04 -0.388837E-02 + atom # 180 + Hellmann-Feynman : -0.100287E+00 -0.576766E-01 -0.142923E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127224E-03 -0.158864E-02 0.893391E-02 + Hartree pot. SCF incomplete : -0.323419E-06 0.136212E-06 -0.137106E-05 + Pulay + GGA : 0.102069E+00 0.593370E-01 0.143671E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.165447E-02 0.718841E-04 0.837997E-01 + atom # 181 + Hellmann-Feynman : -0.190539E+00 0.208072E-01 0.258488E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153535E-04 0.113990E-04 0.181242E-02 + Hartree pot. SCF incomplete : 0.830273E-07 -0.243151E-06 -0.953035E-06 + Pulay + GGA : 0.190135E+00 -0.209605E-01 -0.269020E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.388742E-03 -0.142084E-03 -0.872023E-02 + atom # 182 + Hellmann-Feynman : 0.171565E-01 -0.186359E-01 -0.190670E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893182E-04 -0.749868E-03 -0.657544E-02 + Hartree pot. SCF incomplete : 0.460237E-06 -0.149490E-06 0.158753E-05 + Pulay + GGA : -0.170007E-01 0.191067E-01 0.196710E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.668872E-04 -0.279234E-03 0.538239E-01 + atom # 183 + Hellmann-Feynman : 0.212036E-01 0.822336E-01 0.191173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.358417E-03 -0.145348E-03 0.524565E-02 + Hartree pot. SCF incomplete : -0.641333E-06 -0.485315E-06 -0.160219E-05 + Pulay + GGA : -0.192887E-01 -0.790816E-01 -0.192189E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.155578E-02 0.300615E-02 -0.492201E-02 + atom # 184 + Hellmann-Feynman : 0.880418E-01 0.509378E-01 0.144702E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432626E-03 -0.290453E-03 -0.223020E-02 + Hartree pot. SCF incomplete : 0.366626E-06 0.430741E-06 0.166766E-05 + Pulay + GGA : -0.839742E-01 -0.485871E-01 -0.145311E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.363535E-02 0.206067E-02 -0.631084E-01 + atom # 185 + Hellmann-Feynman : -0.651308E-01 0.390804E-01 -0.159170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888894E-05 -0.401942E-05 0.309215E-04 + Hartree pot. SCF incomplete : -0.249108E-05 -0.158719E-06 -0.419270E-05 + Pulay + GGA : 0.652578E-01 -0.390441E-01 0.158397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.133331E-03 0.322202E-04 -0.746100E-03 + atom # 186 + Hellmann-Feynman : 0.114291E-01 0.656292E-02 -0.156641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261318E-04 0.149355E-04 -0.143006E-02 + Hartree pot. SCF incomplete : 0.546530E-07 -0.230399E-06 -0.127781E-05 + Pulay + GGA : -0.109479E-01 -0.632890E-02 0.130320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.507390E-03 0.248723E-03 -0.277523E-01 + atom # 187 + Hellmann-Feynman : -0.302895E-01 -0.175190E-01 -0.673531E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102409E-04 -0.591533E-05 -0.282351E-03 + Hartree pot. SCF incomplete : 0.312330E-06 0.763972E-06 -0.105485E-05 + Pulay + GGA : 0.296955E-01 0.171426E-01 0.654597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.603929E-03 -0.381552E-03 -0.192167E-01 + atom # 188 + Hellmann-Feynman : -0.462190E-01 0.361244E-01 0.427462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102447E-05 -0.841549E-05 0.113447E-03 + Hartree pot. SCF incomplete : 0.121590E-05 -0.276977E-07 -0.109239E-05 + Pulay + GGA : 0.463958E-01 -0.359706E-01 -0.429318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.179118E-03 0.145345E-03 -0.174393E-02 + atom # 189 + Hellmann-Feynman : -0.335836E-01 -0.194219E-01 0.501654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117696E-04 -0.670107E-05 0.202185E-03 + Hartree pot. SCF incomplete : -0.360221E-05 -0.285896E-06 -0.157040E-07 + Pulay + GGA : 0.337393E-01 0.195103E-01 -0.502945E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.140255E-03 0.813588E-04 -0.108857E-02 + atom # 190 + Hellmann-Feynman : 0.114223E-01 0.654946E-02 -0.387191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144368E-04 -0.884983E-05 -0.107671E-03 + Hartree pot. SCF incomplete : -0.379906E-06 -0.235045E-05 0.474071E-05 + Pulay + GGA : -0.112644E-01 -0.645440E-02 0.385669E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.143150E-03 0.838587E-04 -0.162509E-02 + atom # 191 + Hellmann-Feynman : -0.523110E-01 -0.551323E-01 0.765472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100615E-04 0.337996E-04 0.212254E-03 + Hartree pot. SCF incomplete : 0.426197E-06 0.942723E-07 0.768235E-06 + Pulay + GGA : 0.524003E-01 0.551076E-01 -0.771341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.997893E-04 0.915879E-05 -0.565632E-02 + atom # 192 + Hellmann-Feynman : 0.163780E-01 0.941964E-02 -0.493399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102020E-04 0.422515E-05 -0.216975E-03 + Hartree pot. SCF incomplete : 0.112949E-06 -0.276080E-06 0.653501E-06 + Pulay + GGA : -0.162388E-01 -0.932697E-02 0.490407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.149515E-03 0.966190E-04 -0.320846E-02 + atom # 193 + Hellmann-Feynman : -0.377734E-01 -0.217759E-01 0.102689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183741E-05 -0.369529E-06 -0.228358E-03 + Hartree pot. SCF incomplete : 0.137757E-06 0.183851E-06 0.835223E-06 + Pulay + GGA : 0.377785E-01 0.217991E-01 -0.106214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.704935E-05 0.230079E-04 -0.375273E-02 + atom # 194 + Hellmann-Feynman : -0.100162E+00 -0.582176E-01 -0.142920E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147580E-02 0.744631E-03 0.893102E-02 + Hartree pot. SCF incomplete : 0.133040E-06 -0.297245E-06 -0.135463E-05 + Pulay + GGA : 0.102470E+00 0.590270E-01 0.143668E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.832622E-03 0.155381E-02 0.837585E-01 + atom # 195 + Hellmann-Feynman : -0.144626E+00 -0.835670E-01 0.212389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271144E-03 0.155252E-03 0.170701E-02 + Hartree pot. SCF incomplete : 0.168897E-06 -0.107430E-06 -0.542371E-06 + Pulay + GGA : 0.144612E+00 0.835922E-01 -0.223612E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.257580E-03 0.180266E-03 -0.951589E-02 + atom # 196 + Hellmann-Feynman : -0.475670E-01 -0.278143E-01 -0.183934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109184E-02 -0.609235E-03 -0.741156E-02 + Hartree pot. SCF incomplete : -0.212102E-06 -0.220566E-06 0.215881E-05 + Pulay + GGA : 0.487643E-01 0.284584E-01 0.190041E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.105251E-03 0.346155E-04 0.536544E-01 + atom # 197 + Hellmann-Feynman : -0.106011E-01 0.225709E-01 0.192443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216085E-03 -0.454848E-04 0.533616E-02 + Hartree pot. SCF incomplete : 0.654176E-06 -0.482668E-06 0.444331E-06 + Pulay + GGA : 0.105832E-01 -0.220817E-01 -0.193273E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.233350E-03 0.443255E-03 -0.297215E-02 + atom # 198 + Hellmann-Feynman : 0.903559E-01 0.140809E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212026E-03 -0.333524E-03 -0.273416E-02 + Hartree pot. SCF incomplete : 0.399807E-06 0.450570E-06 0.178365E-05 + Pulay + GGA : -0.868199E-01 -0.136453E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.332441E-02 0.402304E-02 -0.734684E-01 + atom # 199 + Hellmann-Feynman : -0.697731E-01 -0.230441E-01 -0.102029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828694E-05 0.495473E-05 0.523076E-04 + Hartree pot. SCF incomplete : -0.364475E-05 0.161418E-05 -0.384247E-05 + Pulay + GGA : 0.698440E-01 0.231033E-01 0.100996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.589806E-04 0.657282E-04 -0.984367E-03 + atom # 200 + Hellmann-Feynman : 0.317681E-01 0.442498E-01 -0.207778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258055E-04 0.125533E-04 -0.142731E-02 + Hartree pot. SCF incomplete : -0.179349E-06 0.474622E-07 -0.113712E-05 + Pulay + GGA : -0.301923E-01 -0.432630E-01 0.178122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.160150E-02 0.999397E-03 -0.310847E-01 + atom # 201 + Hellmann-Feynman : -0.272517E-01 0.119480E-01 -0.671113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237593E-05 0.340715E-05 -0.277268E-03 + Hartree pot. SCF incomplete : 0.127765E-05 0.100068E-05 0.943207E-06 + Pulay + GGA : 0.260963E-01 -0.115092E-01 0.655584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.115183E-02 0.443281E-03 -0.158056E-01 + atom # 202 + Hellmann-Feynman : -0.376437E-01 0.175248E-01 0.533786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356771E-06 0.192722E-04 0.836342E-04 + Hartree pot. SCF incomplete : 0.153622E-05 0.411995E-06 -0.261828E-05 + Pulay + GGA : 0.378847E-01 -0.174886E-01 -0.535830E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.242878E-03 0.558711E-04 -0.196293E-02 + atom # 203 + Hellmann-Feynman : -0.126036E-01 -0.102285E-01 0.444336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263366E-05 -0.176395E-04 0.179489E-03 + Hartree pot. SCF incomplete : -0.171637E-05 -0.557968E-06 -0.173861E-06 + Pulay + GGA : 0.126886E-01 0.104551E-01 -0.445787E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.859209E-04 0.208352E-03 -0.127173E-02 + atom # 204 + Hellmann-Feynman : -0.603586E-01 -0.356157E-01 -0.413743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461192E-05 -0.199853E-05 -0.117587E-03 + Hartree pot. SCF incomplete : -0.371705E-05 -0.411811E-06 0.255410E-05 + Pulay + GGA : 0.605765E-01 0.356421E-01 0.411979E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.209529E-03 0.240005E-04 -0.187868E-02 + atom # 205 + Hellmann-Feynman : -0.692100E-01 -0.110982E+00 0.607645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210933E-04 -0.426134E-05 0.251811E-03 + Hartree pot. SCF incomplete : 0.264814E-06 0.301125E-06 0.546958E-06 + Pulay + GGA : 0.694027E-01 0.111002E+00 -0.613215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.171908E-03 0.164897E-04 -0.531695E-02 + atom # 206 + Hellmann-Feynman : 0.127232E-01 0.601940E-01 -0.477690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671137E-05 -0.117770E-04 -0.217980E-03 + Hartree pot. SCF incomplete : 0.179412E-07 -0.241942E-06 0.123589E-05 + Pulay + GGA : -0.126622E-01 -0.599380E-01 0.474730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.543346E-04 0.243964E-03 -0.317698E-02 + atom # 207 + Hellmann-Feynman : -0.327073E-01 -0.159155E-01 0.182730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981523E-05 0.139255E-04 -0.187974E-03 + Hartree pot. SCF incomplete : -0.106094E-06 0.292474E-06 0.781630E-06 + Pulay + GGA : 0.327717E-01 0.158870E-01 -0.186431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.544704E-04 -0.143100E-04 -0.388870E-02 + atom # 208 + Hellmann-Feynman : -0.153917E-01 -0.105198E+00 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780820E-04 -0.412713E-04 0.617615E-02 + Hartree pot. SCF incomplete : 0.323869E-06 -0.120475E-06 -0.126795E-05 + Pulay + GGA : 0.143831E-01 0.104344E+00 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.930227E-03 -0.895361E-03 0.845689E-01 + atom # 209 + Hellmann-Feynman : -0.773290E-01 -0.175292E+00 0.258366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162196E-04 0.534730E-05 0.181152E-02 + Hartree pot. SCF incomplete : -0.232344E-06 0.207968E-06 -0.917259E-06 + Pulay + GGA : 0.769410E-01 0.175055E+00 -0.268904E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.371945E-03 -0.231921E-03 -0.872787E-02 + atom # 210 + Hellmann-Feynman : -0.751707E-02 0.239027E-01 -0.190658E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713756E-03 0.318471E-03 -0.658227E-02 + Hartree pot. SCF incomplete : 0.197255E-06 0.444859E-06 0.161831E-05 + Pulay + GGA : 0.803210E-02 -0.240444E-01 0.196703E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.198530E-03 0.177254E-03 0.538658E-01 + atom # 211 + Hellmann-Feynman : -0.152767E-01 0.896380E-02 0.193557E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150969E-05 -0.179676E-04 0.554689E-02 + Hartree pot. SCF incomplete : -0.302643E-07 0.254561E-07 0.168219E-05 + Pulay + GGA : 0.146079E-01 -0.858083E-02 -0.194225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.670395E-03 0.365026E-03 -0.113479E-02 + atom # 212 + Hellmann-Feynman : -0.545750E-01 0.316135E-01 0.142841E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204790E-03 -0.159072E-03 -0.298420E-02 + Hartree pot. SCF incomplete : 0.106537E-05 -0.612135E-06 0.886887E-06 + Pulay + GGA : 0.527621E-01 -0.305671E-01 -0.143515E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.160704E-02 0.886746E-03 -0.704403E-01 + atom # 213 + Hellmann-Feynman : 0.180054E+00 -0.103949E+00 -0.105013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294861E-04 -0.163814E-04 0.546697E-04 + Hartree pot. SCF incomplete : 0.190323E-05 -0.108284E-05 -0.119895E-05 + Pulay + GGA : -0.180018E+00 0.103927E+00 0.103897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.678233E-04 -0.394114E-04 -0.106276E-02 + atom # 214 + Hellmann-Feynman : -0.486732E-01 0.559421E-01 -0.153414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.323069E-05 0.577122E-05 -0.143980E-02 + Hartree pot. SCF incomplete : -0.441784E-06 -0.963972E-07 -0.165517E-05 + Pulay + GGA : 0.464141E-01 -0.545472E-01 0.127494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.225624E-02 0.140058E-02 -0.273609E-01 + atom # 215 + Hellmann-Feynman : -0.208505E-01 0.119896E-01 -0.793913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472542E-05 -0.276222E-05 -0.254145E-03 + Hartree pot. SCF incomplete : 0.122966E-05 -0.707179E-06 0.336816E-05 + Pulay + GGA : 0.194924E-01 -0.112370E-01 0.773492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.135216E-02 0.749119E-03 -0.206718E-01 + atom # 216 + Hellmann-Feynman : 0.870014E-01 -0.502184E-01 0.517238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.645092E-05 -0.272250E-05 0.121676E-03 + Hartree pot. SCF incomplete : 0.139618E-05 -0.801786E-06 -0.529483E-06 + Pulay + GGA : -0.870177E-01 0.502289E-01 -0.519531E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : -0.854558E-05 0.700896E-05 -0.217231E-02 + atom # 217 + Hellmann-Feynman : -0.118188E-01 0.175474E-02 0.454829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713382E-05 0.693483E-05 0.215391E-03 + Hartree pot. SCF incomplete : 0.685634E-06 0.988060E-06 -0.497035E-06 + Pulay + GGA : 0.118355E-01 -0.171300E-02 -0.456372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.102352E-04 0.496673E-04 -0.132820E-02 + atom # 218 + Hellmann-Feynman : -0.107679E+00 0.621838E-01 -0.468139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.681577E-05 -0.345983E-05 -0.106981E-03 + Hartree pot. SCF incomplete : -0.249320E-05 0.150317E-05 0.960019E-06 + Pulay + GGA : 0.107749E+00 -0.622230E-01 0.466053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.739978E-04 -0.412193E-04 -0.219196E-02 + atom # 219 + Hellmann-Feynman : 0.221327E-01 -0.128461E-01 0.675435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296302E-05 0.452978E-06 0.340033E-03 + Hartree pot. SCF incomplete : -0.311408E-06 0.180357E-06 0.110251E-05 + Pulay + GGA : -0.219316E-01 0.127411E-01 -0.680656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.203769E-03 -0.104348E-03 -0.488053E-02 + atom # 220 + Hellmann-Feynman : 0.777682E-01 0.555892E-01 -0.521697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943199E-05 0.141689E-04 -0.244913E-03 + Hartree pot. SCF incomplete : -0.176193E-06 0.194938E-06 0.183384E-05 + Pulay + GGA : -0.776715E-01 -0.555693E-01 0.518651E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.870586E-04 0.343032E-04 -0.328952E-02 + atom # 221 + Hellmann-Feynman : -0.325706E-01 0.188611E-01 0.138191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119400E-04 0.614758E-05 -0.166899E-03 + Hartree pot. SCF incomplete : -0.777676E-07 0.430223E-07 -0.807089E-06 + Pulay + GGA : 0.327972E-01 -0.189590E-01 -0.142081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.214626E-03 -0.916778E-04 -0.405782E-02 + atom # 222 + Hellmann-Feynman : 0.104220E-01 -0.622857E-02 -0.143492E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.967885E-04 0.969893E-04 0.548178E-02 + Hartree pot. SCF incomplete : -0.264378E-06 0.147593E-06 -0.130424E-05 + Pulay + GGA : -0.103713E-01 0.617524E-02 0.144285E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.464019E-04 0.437996E-04 0.847399E-01 + atom # 223 + Hellmann-Feynman : -0.381037E-01 -0.106074E+00 0.248435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.644254E-04 -0.914980E-04 0.208039E-02 + Hartree pot. SCF incomplete : 0.166526E-06 0.832082E-07 -0.701349E-06 + Pulay + GGA : 0.381565E-01 0.105059E+00 -0.257443E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.114227E-04 -0.110673E-02 -0.692823E-02 + atom # 224 + Hellmann-Feynman : 0.397902E-01 -0.231305E-01 -0.176645E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500903E-03 0.298777E-03 -0.656506E-02 + Hartree pot. SCF incomplete : -0.199575E-07 0.121646E-08 0.185392E-05 + Pulay + GGA : -0.391277E-01 0.227629E-01 0.182776E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.161612E-03 -0.687561E-04 0.547487E-01 + atom # 225 + Hellmann-Feynman : 0.206402E-04 -0.174516E-01 0.193559E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209259E-07 -0.204648E-04 0.554708E-02 + Hartree pot. SCF incomplete : 0.129237E-06 -0.473819E-06 0.183012E-05 + Pulay + GGA : -0.196169E-04 0.166769E-01 -0.194227E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.117351E-05 -0.795614E-03 -0.113186E-02 + atom # 226 + Hellmann-Feynman : -0.201423E+00 -0.116238E+00 0.141934E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151746E-03 0.465062E-04 -0.347535E-02 + Hartree pot. SCF incomplete : -0.535611E-06 -0.336147E-06 -0.817681E-06 + Pulay + GGA : 0.195158E+00 0.112614E+00 -0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.611429E-02 -0.357811E-02 -0.732950E-01 + atom # 227 + Hellmann-Feynman : -0.236469E-04 0.207918E+00 -0.105007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.669985E-08 0.346163E-04 0.549550E-04 + Hartree pot. SCF incomplete : -0.400343E-06 0.176914E-05 -0.161700E-05 + Pulay + GGA : 0.246182E-04 -0.207874E+00 0.103890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.564266E-06 0.811872E-04 -0.106396E-02 + atom # 228 + Hellmann-Feynman : 0.167112E-04 -0.322722E-04 -0.303273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119969E-08 -0.694661E-07 -0.141087E-02 + Hartree pot. SCF incomplete : -0.498066E-07 0.284217E-07 0.958047E-07 + Pulay + GGA : -0.155313E-04 -0.131097E-04 0.272755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.112883E-05 -0.454229E-04 -0.319284E-01 + atom # 229 + Hellmann-Feynman : 0.335129E-01 0.193080E-01 -0.763837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182614E-05 -0.995704E-06 -0.278553E-03 + Hartree pot. SCF incomplete : -0.265765E-06 0.138228E-06 0.697824E-06 + Pulay + GGA : -0.337481E-01 -0.194768E-01 0.746580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.237344E-03 -0.169665E-03 -0.175351E-01 + atom # 230 + Hellmann-Feynman : 0.295054E-06 0.100393E+00 0.517289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121938E-07 0.659875E-05 0.120760E-03 + Hartree pot. SCF incomplete : -0.269810E-06 0.175515E-05 0.128010E-06 + Pulay + GGA : -0.239519E-06 -0.100408E+00 -0.519589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.226468E-06 -0.667345E-05 -0.217935E-02 + atom # 231 + Hellmann-Feynman : 0.459482E-06 0.472576E-05 0.491615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496375E-08 0.565779E-06 0.231940E-03 + Hartree pot. SCF incomplete : 0.120574E-06 -0.691919E-07 -0.153965E-05 + Pulay + GGA : -0.730058E-06 -0.385205E-05 -0.493536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.154966E-06 0.137030E-05 -0.169049E-02 + atom # 232 + Hellmann-Feynman : 0.114511E+00 0.661376E-01 -0.437261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351974E-05 -0.214354E-05 -0.100148E-03 + Hartree pot. SCF incomplete : 0.129555E-05 -0.867709E-07 -0.588714E-06 + Pulay + GGA : -0.114608E+00 -0.661926E-01 0.434878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : -0.994202E-04 -0.572432E-04 -0.248339E-02 + atom # 233 + Hellmann-Feynman : -0.111369E-04 0.255771E-01 0.675460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587531E-08 0.541366E-05 0.339547E-03 + Hartree pot. SCF incomplete : -0.143965E-06 -0.204862E-06 0.881466E-06 + Pulay + GGA : 0.730441E-05 -0.253490E-01 -0.680690E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.397056E-05 0.233267E-03 -0.488933E-02 + atom # 234 + Hellmann-Feynman : -0.814227E-05 -0.133731E-04 -0.558126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274170E-07 -0.106939E-06 -0.223277E-03 + Hartree pot. SCF incomplete : 0.606437E-07 -0.391487E-07 0.181922E-05 + Pulay + GGA : 0.859834E-05 0.153599E-04 0.555164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.489296E-06 0.184070E-05 -0.318300E-02 + atom # 235 + Hellmann-Feynman : 0.163491E+00 0.944657E-01 0.159909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184836E-04 0.104492E-04 -0.122497E-03 + Hartree pot. SCF incomplete : -0.621056E-07 -0.376964E-06 -0.587882E-06 + Pulay + GGA : -0.163129E+00 -0.942669E-01 -0.163471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.380059E-03 0.208947E-03 -0.368502E-02 + atom # 236 + Hellmann-Feynman : -0.589555E-04 0.120265E-01 -0.143491E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.741405E-06 -0.707180E-04 0.548254E-02 + Hartree pot. SCF incomplete : 0.150598E-06 -0.104951E-06 -0.108079E-05 + Pulay + GGA : 0.415051E-04 -0.119481E-01 0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.180412E-04 0.747938E-05 0.847564E-01 + atom # 237 + Hellmann-Feynman : 0.218029E-04 -0.144546E-03 0.210125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977683E-07 0.289023E-05 0.192948E-02 + Hartree pot. SCF incomplete : -0.630512E-07 0.392827E-07 -0.140515E-05 + Pulay + GGA : -0.240240E-04 0.148863E-03 -0.219214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.238193E-05 0.724669E-05 -0.716077E-02 + atom # 238 + Hellmann-Feynman : 0.610382E-01 0.349969E-01 -0.187524E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435526E-04 0.410860E-04 -0.644676E-02 + Hartree pot. SCF incomplete : -0.428714E-06 -0.185311E-06 0.176637E-05 + Pulay + GGA : -0.602190E-01 -0.345778E-01 0.193647E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.862332E-03 0.460030E-03 0.547795E-01 + atom # 239 + Hellmann-Feynman : 0.141258E-01 -0.202316E-01 0.192441E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131216E-03 -0.192451E-03 0.533631E-02 + Hartree pot. SCF incomplete : -0.903602E-07 0.107882E-05 0.862663E-06 + Pulay + GGA : -0.137063E-01 0.199649E-01 -0.193272E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.288205E-03 -0.458016E-03 -0.297167E-02 + atom # 240 + Hellmann-Feynman : -0.811952E-05 -0.628717E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200837E-08 0.195464E-03 -0.298419E-02 + Hartree pot. SCF incomplete : -0.100759E-07 0.905690E-06 0.926574E-07 + Pulay + GGA : 0.813642E-05 0.607773E-01 -0.143514E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.481486E-08 -0.189801E-02 -0.704441E-01 + atom # 241 + Hellmann-Feynman : -0.548524E-01 -0.489253E-01 -0.102025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560863E-06 -0.886835E-05 0.516361E-04 + Hartree pot. SCF incomplete : 0.437198E-06 -0.409955E-05 -0.376093E-05 + Pulay + GGA : 0.549421E-01 0.489579E-01 0.100993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.895116E-04 0.196005E-04 -0.984394E-03 + atom # 242 + Hellmann-Feynman : 0.240593E-01 -0.701141E-01 -0.153329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672592E-05 -0.253138E-06 -0.143978E-02 + Hartree pot. SCF incomplete : 0.774619E-07 0.209906E-07 -0.115137E-05 + Pulay + GGA : -0.239465E-01 0.673971E-01 0.127412E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.119572E-03 -0.271728E-02 -0.273578E-01 + atom # 243 + Hellmann-Feynman : 0.773743E-05 -0.240239E-01 -0.793886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109686E-08 0.585225E-05 -0.254233E-03 + Hartree pot. SCF incomplete : 0.410023E-06 0.820554E-06 0.209436E-05 + Pulay + GGA : -0.716313E-05 0.224261E-01 0.773470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.985421E-06 -0.159112E-02 -0.206684E-01 + atom # 244 + Hellmann-Feynman : -0.369293E-02 -0.413927E-01 0.533774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164066E-04 -0.104582E-04 0.823992E-04 + Hartree pot. SCF incomplete : 0.343787E-06 0.300935E-06 -0.135020E-05 + Pulay + GGA : 0.384099E-02 0.415976E-01 -0.535821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.164812E-03 0.194740E-03 -0.196637E-02 + atom # 245 + Hellmann-Feynman : -0.446371E-02 -0.111520E-01 0.454819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202633E-05 -0.875846E-05 0.215086E-03 + Hartree pot. SCF incomplete : -0.387309E-06 -0.195187E-05 -0.816712E-06 + Pulay + GGA : 0.451252E-02 0.111504E-01 -0.456362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.504512E-04 -0.123417E-04 -0.132919E-02 + atom # 246 + Hellmann-Feynman : 0.773027E-05 -0.124383E+00 -0.468124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135549E-07 0.730522E-05 -0.107952E-03 + Hartree pot. SCF incomplete : 0.268570E-06 -0.174350E-05 0.335381E-06 + Pulay + GGA : -0.900400E-05 0.124466E+00 0.466036E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.991610E-06 0.887637E-04 -0.219524E-02 + atom # 247 + Hellmann-Feynman : -0.130804E+00 -0.434599E-02 0.607683E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144722E-04 -0.149120E-04 0.250485E-03 + Hartree pot. SCF incomplete : 0.366602E-06 -0.118642E-06 0.444037E-06 + Pulay + GGA : 0.130904E+00 0.455191E-02 -0.613249E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.860555E-04 0.190887E-03 -0.531481E-02 + atom # 248 + Hellmann-Feynman : 0.869641E-01 0.395661E-01 -0.521735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717938E-05 -0.161819E-04 -0.246777E-03 + Hartree pot. SCF incomplete : 0.373874E-07 0.527302E-07 0.152896E-05 + Pulay + GGA : -0.869146E-01 -0.394823E-01 0.518677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.567056E-04 0.676904E-04 -0.330319E-02 + atom # 249 + Hellmann-Feynman : -0.127130E-05 -0.376162E-01 0.138182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.626873E-08 -0.142334E-04 -0.168905E-03 + Hartree pot. SCF incomplete : -0.215937E-07 -0.231883E-06 -0.541539E-06 + Pulay + GGA : -0.441860E-06 0.378827E-01 -0.142080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.174102E-05 0.251973E-03 -0.406681E-02 + atom # 250 + Hellmann-Feynman : -0.986893E-01 0.393148E-01 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.347411E-04 0.147626E-03 0.617214E-02 + Hartree pot. SCF incomplete : -0.242844E-06 0.279861E-06 -0.106239E-05 + Pulay + GGA : 0.974391E-01 -0.397201E-01 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.128524E-02 -0.257349E-03 0.846095E-01 + atom # 251 + Hellmann-Feynman : -0.110981E+00 0.200125E-01 0.248449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114548E-03 -0.673875E-05 0.207861E-02 + Hartree pot. SCF incomplete : 0.924617E-07 0.202347E-06 -0.707051E-06 + Pulay + GGA : 0.110119E+00 -0.194252E-01 -0.257465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.976136E-03 0.580810E-03 -0.693842E-02 + atom # 252 + Hellmann-Feynman : 0.746076E-04 0.458331E-01 -0.176654E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.883807E-06 -0.557473E-03 -0.656351E-02 + Hartree pot. SCF incomplete : -0.128126E-07 0.297216E-08 0.205333E-05 + Pulay + GGA : -0.291251E-04 -0.451221E-01 0.182782E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.463534E-04 0.153544E-03 0.547211E-01 + atom # 253 + Hellmann-Feynman : 0.267105E-06 -0.590766E-01 0.200321E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111436E-07 -0.165861E-03 0.539993E-02 + Hartree pot. SCF incomplete : 0.206214E-06 -0.232437E-06 -0.825156E-07 + Pulay + GGA : -0.107841E-05 0.566968E-01 -0.200879E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.616239E-06 -0.254591E-02 -0.180645E-03 + atom # 254 + Hellmann-Feynman : -0.166995E+00 0.803764E-02 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.359291E-03 -0.782808E-04 -0.273414E-02 + Hartree pot. SCF incomplete : -0.385228E-06 0.753913E-07 0.821804E-06 + Pulay + GGA : 0.161456E+00 -0.714871E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.517989E-02 0.810725E-03 -0.734609E-01 + atom # 255 + Hellmann-Feynman : -0.912446E-05 -0.681097E-01 -0.145537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665807E-08 -0.822202E-05 0.454398E-04 + Hartree pot. SCF incomplete : 0.132414E-05 0.127692E-05 -0.153306E-05 + Pulay + GGA : 0.703104E-05 0.683673E-01 0.144759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.762622E-06 0.250691E-03 -0.733713E-03 + atom # 256 + Hellmann-Feynman : -0.282221E-05 0.366262E-01 -0.191517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484531E-08 -0.253098E-06 -0.140960E-02 + Hartree pot. SCF incomplete : 0.822032E-07 -0.322060E-07 -0.122985E-05 + Pulay + GGA : 0.245345E-05 -0.340815E-01 0.164610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.281703E-06 0.254434E-02 -0.283173E-01 + atom # 257 + Hellmann-Feynman : 0.328134E-02 -0.296182E-01 -0.671144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.421335E-05 0.151630E-06 -0.277281E-03 + Hartree pot. SCF incomplete : -0.913405E-06 -0.334489E-06 0.186147E-05 + Pulay + GGA : -0.311190E-02 0.283505E-01 0.655614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.164314E-03 -0.126786E-02 -0.158056E-01 + atom # 258 + Hellmann-Feynman : 0.318334E-05 -0.631038E-01 0.408836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367234E-08 -0.144119E-04 0.479331E-04 + Hartree pot. SCF incomplete : -0.699349E-06 0.849650E-06 0.291539E-06 + Pulay + GGA : -0.326251E-05 0.631743E-01 -0.410142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.774838E-06 0.569305E-04 -0.125814E-02 + atom # 259 + Hellmann-Feynman : 0.118401E-04 0.319024E-01 0.450212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.340020E-08 0.107667E-04 0.210571E-03 + Hartree pot. SCF incomplete : 0.183862E-06 0.815338E-06 -0.112585E-05 + Pulay + GGA : -0.129258E-04 -0.318532E-01 -0.451664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.905295E-06 0.607902E-04 -0.124280E-02 + atom # 260 + Hellmann-Feynman : 0.610641E-01 -0.344368E-01 -0.413764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.372806E-05 -0.362301E-05 -0.117879E-03 + Hartree pot. SCF incomplete : 0.226890E-05 -0.772859E-06 0.122896E-05 + Pulay + GGA : -0.611950E-01 0.346119E-01 0.412001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.124931E-03 0.170692E-03 -0.187888E-02 + atom # 261 + Hellmann-Feynman : -0.108218E-04 -0.156544E-02 0.586283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.577528E-08 0.590557E-07 0.374627E-03 + Hartree pot. SCF incomplete : -0.205568E-06 0.264682E-06 0.112393E-05 + Pulay + GGA : 0.827657E-05 0.164950E-02 -0.591877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.275659E-05 0.843870E-04 -0.521799E-02 + atom # 262 + Hellmann-Feynman : 0.135357E-04 -0.461999E-01 -0.457102E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191115E-07 -0.198277E-04 -0.298840E-03 + Hartree pot. SCF incomplete : 0.200314E-07 0.169467E-06 0.152827E-05 + Pulay + GGA : -0.139986E-04 0.463256E-01 0.454566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.423771E-06 0.106007E-03 -0.283356E-02 + atom # 263 + Hellmann-Feynman : 0.302060E-01 -0.202043E-01 0.182754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885972E-05 -0.170831E-04 -0.188941E-03 + Hartree pot. SCF incomplete : -0.335161E-06 0.253585E-06 -0.327504E-06 + Pulay + GGA : -0.302001E-01 0.203196E-01 -0.186452E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.323509E-05 0.984708E-04 -0.388678E-02 + atom # 264 + Hellmann-Feynman : -0.456632E-04 -0.138419E+00 -0.143131E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201866E-06 -0.280847E-03 0.590998E-02 + Hartree pot. SCF incomplete : -0.160919E-06 0.219479E-06 -0.114977E-05 + Pulay + GGA : -0.777762E-05 0.138469E+00 0.143919E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.533998E-04 -0.230504E-03 0.847288E-01 + atom # 265 + Hellmann-Feynman : -0.584610E-06 -0.233147E-01 0.184983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118440E-06 0.481126E-04 0.201413E-02 + Hartree pot. SCF incomplete : -0.925828E-07 -0.113506E-06 -0.502793E-06 + Pulay + GGA : -0.165218E-05 0.233228E-01 -0.194749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.244782E-05 0.561487E-04 -0.775227E-02 + atom # 266 + Hellmann-Feynman : -0.170013E-01 -0.186483E-01 -0.190669E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911975E-04 -0.749976E-03 -0.657528E-02 + Hartree pot. SCF incomplete : -0.473212E-06 -0.133730E-06 0.140014E-05 + Pulay + GGA : 0.169274E-01 0.191100E-01 0.196708E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.168784E-04 -0.288370E-03 0.538189E-01 + atom # 267 + Hellmann-Feynman : -0.833697E-02 -0.468041E-02 0.182533E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147247E-03 -0.103694E-03 0.546325E-02 + Hartree pot. SCF incomplete : 0.142587E-08 -0.432959E-06 -0.114860E-05 + Pulay + GGA : 0.912720E-02 0.513472E-02 -0.183455E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.642980E-03 0.350190E-03 -0.375773E-02 + atom # 268 + Hellmann-Feynman : 0.348723E-06 -0.325903E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247643E-07 -0.286299E-03 -0.305105E-02 + Hartree pot. SCF incomplete : -0.173793E-06 0.720277E-06 0.627267E-06 + Pulay + GGA : -0.488039E-06 0.322242E-01 -0.145046E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.337873E-06 -0.651624E-03 -0.640691E-01 + atom # 269 + Hellmann-Feynman : 0.336599E-03 0.208752E-03 -0.120487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.490530E-05 0.323417E-05 0.577716E-04 + Hartree pot. SCF incomplete : 0.171575E-06 -0.154518E-05 -0.930135E-05 + Pulay + GGA : -0.328095E-03 -0.203083E-03 0.119716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.135811E-04 0.735771E-05 -0.722786E-03 + atom # 270 + Hellmann-Feynman : 0.433866E-01 -0.312447E-01 -0.240525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105597E-04 -0.168774E-04 -0.141511E-02 + Hartree pot. SCF incomplete : -0.226293E-06 -0.378249E-06 -0.248311E-07 + Pulay + GGA : -0.409476E-01 0.300460E-01 0.211235E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.242826E-02 -0.121589E-02 -0.307053E-01 + atom # 271 + Hellmann-Feynman : 0.344607E-05 -0.626316E-01 -0.648766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177446E-09 0.212058E-05 -0.287823E-03 + Hartree pot. SCF incomplete : -0.563114E-06 0.250217E-05 0.225920E-05 + Pulay + GGA : -0.335261E-05 0.615025E-01 0.634046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.469832E-06 -0.112450E-02 -0.150058E-01 + atom # 272 + Hellmann-Feynman : -0.847142E-01 -0.488741E-01 0.422069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.613847E-05 -0.413789E-05 0.592294E-04 + Hartree pot. SCF incomplete : 0.351736E-06 0.961869E-06 0.512128E-07 + Pulay + GGA : 0.847746E-01 0.489122E-01 -0.423346E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.546883E-04 0.349233E-04 -0.121703E-02 + atom # 273 + Hellmann-Feynman : 0.499105E-02 -0.452002E-01 0.462863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731701E-05 -0.157398E-04 0.193232E-03 + Hartree pot. SCF incomplete : -0.962659E-06 0.262726E-05 0.590212E-06 + Pulay + GGA : -0.493767E-02 0.453307E-01 -0.463917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.451029E-04 0.117460E-03 -0.859353E-03 + atom # 274 + Hellmann-Feynman : -0.233629E-04 -0.226816E-01 -0.383650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.632678E-09 0.132984E-04 -0.125755E-03 + Hartree pot. SCF incomplete : 0.166313E-05 -0.333195E-05 0.266474E-05 + Pulay + GGA : 0.206329E-04 0.228225E-01 0.382439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.106625E-05 0.150855E-03 -0.133363E-02 + atom # 275 + Hellmann-Feynman : 0.183337E-02 0.101401E-02 0.630965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104804E-04 0.815019E-05 0.375809E-03 + Hartree pot. SCF incomplete : 0.352230E-06 0.321030E-06 -0.778328E-07 + Pulay + GGA : -0.190842E-02 -0.105046E-02 -0.636552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.642231E-04 -0.279790E-04 -0.521083E-02 + atom # 276 + Hellmann-Feynman : 0.917013E-02 -0.293839E-01 -0.414898E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270538E-05 0.971153E-05 -0.242899E-03 + Hartree pot. SCF incomplete : 0.357058E-07 -0.128005E-06 0.331529E-06 + Pulay + GGA : -0.923656E-02 0.294058E-01 0.412636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.690951E-04 0.314690E-04 -0.250456E-02 + atom # 277 + Hellmann-Feynman : -0.614335E-05 -0.306616E-01 0.110300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156266E-07 0.220008E-04 -0.143665E-03 + Hartree pot. SCF incomplete : 0.114632E-06 -0.253985E-06 0.760889E-06 + Pulay + GGA : 0.518639E-05 0.306272E-01 -0.113943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.857951E-06 -0.126646E-04 -0.378564E-02 + atom # 278 + Hellmann-Feynman : -0.720283E-01 -0.417340E-01 -0.144750E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476437E-03 -0.236914E-03 0.544568E-02 + Hartree pot. SCF incomplete : 0.374594E-06 0.282906E-06 -0.200692E-05 + Pulay + GGA : 0.722094E-01 0.419108E-01 0.145550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.294950E-03 -0.598542E-04 0.853967E-01 + atom # 279 + Hellmann-Feynman : -0.644823E-01 -0.435534E-01 0.238457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400289E-04 0.289011E-04 0.205296E-02 + Hartree pot. SCF incomplete : 0.267770E-06 -0.414057E-06 -0.312767E-06 + Pulay + GGA : 0.644668E-01 0.434400E-01 -0.248134E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.552657E-04 -0.848926E-04 -0.762462E-02 + atom # 280 + Hellmann-Feynman : 0.614633E-04 -0.213210E-01 -0.179687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558152E-06 -0.176932E-03 -0.651391E-02 + Hartree pot. SCF incomplete : -0.982757E-07 0.292365E-07 0.173534E-05 + Pulay + GGA : -0.247986E-04 0.213986E-01 0.185801E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.371245E-04 -0.993253E-04 0.546199E-01 + atom # 281 + Hellmann-Feynman : -0.512862E-01 0.297892E-01 0.200323E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127573E-03 0.548466E-04 0.540001E-02 + Hartree pot. SCF incomplete : -0.718145E-06 0.409375E-06 -0.187369E-05 + Pulay + GGA : 0.492280E-01 -0.286049E-01 -0.200881E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.218642E-02 0.123948E-02 -0.182894E-03 + atom # 282 + Hellmann-Feynman : -0.283250E-01 0.164268E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212562E-03 0.815837E-04 -0.305087E-02 + Hartree pot. SCF incomplete : 0.355032E-06 -0.206770E-06 0.112523E-05 + Pulay + GGA : 0.280059E-01 -0.162452E-01 -0.145047E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.531326E-03 0.262996E-03 -0.640694E-01 + atom # 283 + Hellmann-Feynman : -0.589884E-01 0.340806E-01 -0.145571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751348E-05 0.514315E-05 0.461223E-04 + Hartree pot. SCF incomplete : -0.871487E-07 -0.835169E-07 -0.737778E-05 + Pulay + GGA : 0.592153E-01 -0.342111E-01 0.144799E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.219364E-03 -0.125379E-03 -0.733351E-03 + atom # 284 + Hellmann-Feynman : -0.535558E-02 0.532629E-01 -0.240476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197549E-04 -0.847302E-06 -0.141503E-02 + Hartree pot. SCF incomplete : -0.636956E-07 -0.254864E-06 0.997224E-06 + Pulay + GGA : 0.557329E-02 -0.506116E-01 0.211186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.197893E-03 0.265023E-02 -0.307045E-01 + atom # 285 + Hellmann-Feynman : -0.542302E-01 0.312993E-01 -0.648732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204986E-05 -0.110840E-05 -0.287736E-03 + Hartree pot. SCF incomplete : 0.108014E-05 -0.642217E-06 0.638840E-06 + Pulay + GGA : 0.532816E-01 -0.307827E-01 0.634015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.945391E-03 0.514868E-03 -0.150034E-01 + atom # 286 + Hellmann-Feynman : -0.547020E-01 0.316257E-01 0.408865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121637E-04 0.721871E-05 0.483749E-04 + Hartree pot. SCF incomplete : 0.343757E-06 -0.185462E-06 0.218745E-05 + Pulay + GGA : 0.547588E-01 -0.316501E-01 -0.410174E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.449348E-04 -0.173681E-04 -0.125823E-02 + atom # 287 + Hellmann-Feynman : -0.366256E-01 0.269434E-01 0.462890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173539E-04 0.214019E-05 0.193378E-03 + Hartree pot. SCF incomplete : 0.149222E-05 -0.301175E-05 -0.592295E-06 + Pulay + GGA : 0.367661E-01 -0.269636E-01 -0.463942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.124663E-03 -0.210857E-04 -0.859393E-03 + atom # 288 + Hellmann-Feynman : -0.196613E-01 0.113790E-01 -0.383670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120381E-04 -0.695508E-05 -0.125539E-03 + Hartree pot. SCF incomplete : 0.167583E-06 -0.262666E-06 0.750798E-05 + Pulay + GGA : 0.197778E-01 -0.114416E-01 0.382454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.128687E-03 -0.698205E-04 -0.133414E-02 + atom # 289 + Hellmann-Feynman : -0.133714E-02 0.756067E-03 0.586321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270656E-05 0.693694E-06 0.373781E-03 + Hartree pot. SCF incomplete : 0.448485E-06 -0.256535E-06 0.693216E-06 + Pulay + GGA : 0.137891E-02 -0.739973E-03 -0.591923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.395146E-04 0.165312E-04 -0.522804E-02 + atom # 290 + Hellmann-Feynman : -0.208936E-01 0.227020E-01 -0.414916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.790546E-05 -0.919436E-05 -0.242952E-03 + Hartree pot. SCF incomplete : -0.490119E-07 0.115474E-06 -0.667780E-06 + Pulay + GGA : 0.208679E-01 -0.227560E-01 0.412655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.178353E-04 -0.630390E-04 -0.250482E-02 + atom # 291 + Hellmann-Feynman : -0.266050E-01 0.153140E-01 0.110251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187553E-04 -0.118621E-04 -0.143943E-03 + Hartree pot. SCF incomplete : -0.295054E-06 0.168517E-06 0.161412E-05 + Pulay + GGA : 0.265629E-01 -0.152648E-01 -0.113899E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.235813E-04 0.374753E-04 -0.379100E-02 + atom # 292 + Hellmann-Feynman : -0.119823E+00 0.690810E-01 -0.143132E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278905E-03 0.199873E-03 0.590373E-02 + Hartree pot. SCF incomplete : 0.443100E-06 -0.247767E-06 -0.126998E-05 + Pulay + GGA : 0.119799E+00 -0.690883E-01 0.143920E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.303056E-03 0.192341E-03 0.846940E-01 + atom # 293 + Hellmann-Feynman : -0.698294E-01 -0.341938E-01 0.238438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367689E-06 -0.458685E-04 0.205222E-02 + Hartree pot. SCF incomplete : -0.163392E-06 0.287314E-06 -0.225936E-07 + Pulay + GGA : 0.697047E-01 0.342589E-01 -0.248115E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.124488E-03 0.195610E-04 -0.762458E-02 + atom # 294 + Hellmann-Feynman : -0.181595E-01 0.103176E-01 -0.179690E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169707E-03 0.115003E-03 -0.651366E-02 + Hartree pot. SCF incomplete : 0.958578E-07 -0.602854E-07 0.184456E-05 + Pulay + GGA : 0.182785E-01 -0.103987E-01 0.185806E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.506471E-04 0.337974E-04 0.546484E-01 + atom # 295 + Hellmann-Feynman : -0.246838E-01 -0.186947E-02 0.192450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849986E-04 0.181529E-03 0.533609E-02 + Hartree pot. SCF incomplete : 0.744371E-06 -0.326866E-06 0.443382E-06 + Pulay + GGA : 0.242484E-01 0.163545E-02 -0.193281E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.519658E-03 -0.528224E-04 -0.296554E-02 + atom # 296 + Hellmann-Feynman : -0.766219E-01 -0.148443E+00 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147335E-03 0.288785E-03 -0.273436E-02 + Hartree pot. SCF incomplete : -0.190049E-06 -0.574927E-06 0.178457E-05 + Pulay + GGA : 0.746203E-01 0.143200E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.185446E-02 -0.495510E-02 -0.734621E-01 + atom # 297 + Hellmann-Feynman : -0.149186E-01 0.719607E-01 -0.101982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.808607E-05 0.581037E-05 0.522919E-04 + Hartree pot. SCF incomplete : -0.321538E-05 0.242646E-05 -0.388142E-05 + Pulay + GGA : 0.149024E-01 -0.720529E-01 0.100948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.274806E-04 -0.839651E-04 -0.985540E-03 + atom # 298 + Hellmann-Feynman : 0.317437E-01 -0.183286E-01 -0.191486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223268E-06 -0.810947E-08 -0.140965E-02 + Hartree pot. SCF incomplete : -0.283275E-06 0.157870E-06 -0.131250E-05 + Pulay + GGA : -0.295023E-01 0.169893E-01 0.164580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224084E-02 -0.133919E-02 -0.283169E-01 + atom # 299 + Hellmann-Feynman : -0.239633E-01 0.176203E-01 -0.671177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178984E-05 -0.353866E-05 -0.277182E-03 + Hartree pot. SCF incomplete : -0.232153E-06 -0.157654E-05 0.923903E-06 + Pulay + GGA : 0.229781E-01 -0.168866E-01 0.655647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.987278E-03 0.728586E-03 -0.158062E-01 + atom # 300 + Hellmann-Feynman : -0.339455E-01 0.238741E-01 0.533774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160580E-04 -0.883241E-05 0.840664E-04 + Hartree pot. SCF incomplete : 0.393499E-06 -0.156270E-05 -0.261692E-05 + Pulay + GGA : 0.340410E-01 -0.240940E-01 -0.535812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.799042E-04 -0.230289E-03 -0.195692E-02 + atom # 301 + Hellmann-Feynman : 0.276493E-01 -0.159438E-01 0.450224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.935394E-05 -0.460423E-05 0.209967E-03 + Hartree pot. SCF incomplete : -0.250512E-05 0.328276E-06 -0.742315E-06 + Pulay + GGA : -0.276032E-01 0.159184E-01 -0.451674E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.529472E-04 -0.296464E-04 -0.124087E-02 + atom # 302 + Hellmann-Feynman : 0.707728E-03 0.701271E-01 -0.413784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751486E-06 0.541984E-05 -0.116609E-03 + Hartree pot. SCF incomplete : -0.148695E-05 0.337080E-05 0.269072E-05 + Pulay + GGA : -0.619215E-03 -0.703258E-01 0.412020E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.862741E-04 -0.189893E-03 -0.187772E-02 + atom # 303 + Hellmann-Feynman : 0.615478E-01 0.115396E+00 0.607734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.761160E-05 0.205224E-04 0.251852E-03 + Hartree pot. SCF incomplete : -0.127282E-06 -0.376547E-06 0.544755E-06 + Pulay + GGA : -0.614144E-01 -0.115519E+00 -0.613305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.125682E-03 -0.103770E-03 -0.531795E-02 + atom # 304 + Hellmann-Feynman : -0.400710E-01 0.232145E-01 -0.457141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158957E-04 0.870568E-05 -0.298187E-03 + Hartree pot. SCF incomplete : 0.146134E-06 -0.840734E-07 0.707775E-06 + Pulay + GGA : 0.401661E-01 -0.232445E-01 0.454622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.793674E-04 -0.212956E-04 -0.281648E-02 + atom # 305 + Hellmann-Feynman : -0.247736E-02 0.363682E-01 0.182741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185117E-04 0.494497E-06 -0.187824E-03 + Hartree pot. SCF incomplete : -0.306276E-06 -0.582009E-07 0.785550E-06 + Pulay + GGA : 0.256266E-02 -0.363554E-01 -0.186427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.664827E-04 0.132194E-04 -0.387307E-02 + atom # 306 + Hellmann-Feynman : 0.832267E-01 0.657993E-01 -0.142324E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104969E-03 0.982125E-05 0.615620E-02 + Hartree pot. SCF incomplete : 0.271447E-06 -0.224655E-06 -0.126606E-05 + Pulay + GGA : -0.830159E-01 -0.645352E-01 0.143108E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.315952E-03 0.127371E-02 0.845710E-01 + atom # 307 + Hellmann-Feynman : -0.202689E-01 0.115830E-01 0.184939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373900E-04 -0.238895E-04 0.201355E-02 + Hartree pot. SCF incomplete : -0.155370E-06 0.901847E-07 -0.189813E-06 + Pulay + GGA : 0.202445E-01 -0.115122E-01 -0.194717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.128038E-04 0.469939E-04 -0.776388E-02 + atom # 308 + Hellmann-Feynman : -0.245476E-01 -0.562621E-02 -0.190665E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.616485E-03 0.477005E-03 -0.657721E-02 + Hartree pot. SCF incomplete : -0.292554E-06 -0.405092E-06 0.162746E-05 + Pulay + GGA : 0.249279E-01 0.531676E-02 0.196708E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.236395E-03 0.167151E-03 0.538476E-01 + atom # 309 + Hellmann-Feynman : -0.166823E+00 -0.961345E-01 0.187465E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242846E-03 0.121373E-03 0.539442E-02 + Hartree pot. SCF incomplete : 0.776019E-06 0.131860E-06 0.139898E-05 + Pulay + GGA : 0.161048E+00 0.927980E-01 -0.188459E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.553199E-02 -0.321502E-02 -0.454366E-02 + atom # 310 + Hellmann-Feynman : -0.110176E+00 -0.969419E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590718E-03 0.359285E-03 -0.198481E-02 + Hartree pot. SCF incomplete : 0.400695E-06 0.345890E-06 0.341450E-06 + Pulay + GGA : 0.106532E+00 0.926873E-01 -0.144489E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.305287E-02 -0.389503E-02 -0.670419E-01 + atom # 311 + Hellmann-Feynman : -0.280576E-01 -0.161934E-01 -0.107075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118993E-04 0.765673E-05 0.408688E-04 + Hartree pot. SCF incomplete : -0.176492E-06 0.286251E-07 -0.125645E-05 + Pulay + GGA : 0.280764E-01 0.162046E-01 0.106138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.305578E-04 0.188373E-04 -0.897983E-03 + atom # 312 + Hellmann-Feynman : -0.728207E-01 0.142328E-01 -0.153411E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349905E-05 -0.580392E-05 -0.143971E-02 + Hartree pot. SCF incomplete : -0.144765E-06 0.439337E-06 -0.166293E-05 + Pulay + GGA : 0.704439E-01 -0.130362E-01 0.127491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.238045E-02 0.119132E-02 -0.273607E-01 + atom # 313 + Hellmann-Feynman : -0.602512E-01 -0.450758E-01 -0.702600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139503E-05 0.359965E-05 -0.270210E-03 + Hartree pot. SCF incomplete : 0.737446E-06 -0.662844E-06 0.188364E-05 + Pulay + GGA : 0.583304E-01 0.451632E-01 0.683323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.191870E-02 0.903607E-04 -0.195458E-01 + atom # 314 + Hellmann-Feynman : -0.682469E-01 -0.393242E-01 0.558885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836585E-05 0.488967E-05 0.980473E-04 + Hartree pot. SCF incomplete : 0.196881E-06 0.382347E-06 -0.661432E-06 + Pulay + GGA : 0.679332E-01 0.391436E-01 -0.561353E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.305113E-03 -0.175338E-03 -0.237023E-02 + atom # 315 + Hellmann-Feynman : -0.745345E-02 0.942328E-02 0.454852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.903837E-05 0.362944E-05 0.215237E-03 + Hartree pot. SCF incomplete : -0.467334E-06 -0.103406E-05 -0.487128E-06 + Pulay + GGA : 0.742612E-02 -0.945894E-02 -0.456397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.368324E-04 -0.330580E-04 -0.132954E-02 + atom # 316 + Hellmann-Feynman : -0.151229E-01 -0.643603E-01 -0.461511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352806E-05 0.748436E-06 -0.116029E-03 + Hartree pot. SCF incomplete : -0.881647E-06 -0.321212E-06 -0.562125E-06 + Pulay + GGA : 0.149802E-01 0.641597E-01 0.459426E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.140061E-03 -0.200157E-03 -0.220110E-02 + atom # 317 + Hellmann-Feynman : 0.103479E+00 0.597226E-01 0.721810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.619639E-04 0.356421E-04 0.365189E-03 + Hartree pot. SCF incomplete : -0.925793E-07 0.776716E-07 0.112707E-05 + Pulay + GGA : -0.102169E+00 -0.589868E-01 -0.725298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.137157E-02 0.771544E-03 -0.312103E-02 + atom # 318 + Hellmann-Feynman : -0.925271E-02 -0.950344E-01 -0.521745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164236E-04 0.162415E-05 -0.245665E-03 + Hartree pot. SCF incomplete : -0.249802E-06 0.592024E-07 0.182866E-05 + Pulay + GGA : 0.930481E-02 0.949529E-01 0.518701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.354320E-04 -0.798579E-04 -0.328833E-02 + atom # 319 + Hellmann-Feynman : 0.899112E-02 -0.119593E+00 0.119415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985222E-05 -0.578832E-05 -0.122474E-03 + Hartree pot. SCF incomplete : 0.334259E-06 -0.947042E-07 -0.220509E-06 + Pulay + GGA : -0.896633E-02 0.119523E+00 -0.122657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.349730E-04 -0.762007E-04 -0.336535E-02 + atom # 320 + Hellmann-Feynman : 0.357767E-01 0.205393E-01 -0.141545E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840050E-05 0.332053E-04 0.667835E-02 + Hartree pot. SCF incomplete : 0.809646E-06 0.508107E-06 -0.148023E-05 + Pulay + GGA : -0.338492E-01 -0.194135E-01 0.142323E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.191990E-02 0.115951E-02 0.845311E-01 + atom # 321 + Hellmann-Feynman : 0.727534E-01 0.859056E-01 0.248493E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.485511E-04 0.103231E-03 0.207884E-02 + Hartree pot. SCF incomplete : 0.109917E-07 -0.182481E-06 -0.700860E-06 + Pulay + GGA : -0.718052E-01 -0.854294E-01 -0.257508E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.996720E-03 0.579238E-03 -0.693728E-02 + atom # 322 + Hellmann-Feynman : 0.739197E-01 0.738308E-01 -0.211563E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114796E-02 0.387975E-03 -0.694147E-02 + Hartree pot. SCF incomplete : 0.293252E-06 0.385761E-06 0.201357E-05 + Pulay + GGA : -0.704666E-01 -0.728987E-01 0.217754E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.230542E-02 0.132049E-02 0.549728E-01 + atom # 323 + Hellmann-Feynman : -0.141179E-01 -0.202394E-01 0.192440E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131178E-03 -0.192435E-03 0.533629E-02 + Hartree pot. SCF incomplete : 0.263574E-07 0.107132E-05 0.822358E-06 + Pulay + GGA : 0.136984E-01 0.199723E-01 -0.193271E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.288342E-03 -0.458479E-03 -0.297174E-02 + atom # 324 + Hellmann-Feynman : -0.139182E+00 -0.468025E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.642047E-03 0.270380E-03 -0.198479E-02 + Hartree pot. SCF incomplete : 0.656221E-06 0.450103E-07 -0.293730E-06 + Pulay + GGA : 0.133678E+00 0.457673E-01 -0.144490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.486115E-02 -0.764729E-03 -0.670400E-01 + atom # 325 + Hellmann-Feynman : 0.548483E-01 -0.489160E-01 -0.102024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574114E-06 -0.885887E-05 0.516280E-04 + Hartree pot. SCF incomplete : 0.822045E-06 -0.178013E-05 -0.242832E-05 + Pulay + GGA : -0.549395E-01 0.489453E-01 0.100990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.898847E-04 0.186635E-04 -0.984524E-03 + atom # 326 + Hellmann-Feynman : -0.240443E-01 -0.701209E-01 -0.153344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672870E-05 -0.252553E-06 -0.143978E-02 + Hartree pot. SCF incomplete : 0.241679E-06 -0.210732E-06 -0.943246E-06 + Pulay + GGA : 0.239315E-01 0.674037E-01 0.127427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.119344E-03 -0.271773E-02 -0.273579E-01 + atom # 327 + Hellmann-Feynman : -0.692035E-01 -0.297080E-01 -0.702525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365251E-05 -0.380592E-06 -0.270163E-03 + Hartree pot. SCF incomplete : -0.109008E-06 0.850502E-06 0.130243E-05 + Pulay + GGA : 0.683463E-01 0.279518E-01 0.683254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.853592E-03 -0.175579E-02 -0.195403E-01 + atom # 328 + Hellmann-Feynman : 0.369888E-02 -0.413990E-01 0.533779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164161E-04 -0.104541E-04 0.823804E-04 + Hartree pot. SCF incomplete : -0.823472E-06 -0.541419E-06 -0.862209E-06 + Pulay + GGA : -0.384615E-02 0.416051E-01 -0.535827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.164510E-03 0.195109E-03 -0.196655E-02 + atom # 329 + Hellmann-Feynman : 0.448305E-02 -0.111529E-01 0.454826E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202362E-05 -0.875880E-05 0.215101E-03 + Hartree pot. SCF incomplete : -0.103807E-06 0.100684E-05 -0.982300E-06 + Pulay + GGA : -0.453149E-02 0.111479E-01 -0.456369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.505681E-04 -0.127869E-04 -0.132911E-02 + atom # 330 + Hellmann-Feynman : -0.633435E-01 0.191012E-01 -0.461499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237252E-05 0.274930E-05 -0.116292E-03 + Hartree pot. SCF incomplete : -0.805387E-06 -0.133381E-06 -0.113278E-05 + Pulay + GGA : 0.630969E-01 -0.191223E-01 0.459417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.245040E-03 -0.185477E-04 -0.219958E-02 + atom # 331 + Hellmann-Feynman : 0.130778E+00 -0.435604E-02 0.607715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144753E-04 -0.149215E-04 0.250559E-03 + Hartree pot. SCF incomplete : -0.381909E-06 0.106561E-07 0.701847E-06 + Pulay + GGA : -0.130884E+00 0.456282E-02 -0.613284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.919592E-04 0.191868E-03 -0.531759E-02 + atom # 332 + Hellmann-Feynman : -0.869544E-01 0.395787E-01 -0.521737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718313E-05 -0.161537E-04 -0.246777E-03 + Hartree pot. SCF incomplete : -0.888467E-07 -0.333193E-06 0.157784E-05 + Pulay + GGA : 0.869033E-01 -0.394955E-01 0.518679E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.583117E-04 0.666910E-04 -0.330277E-02 + atom # 333 + Hellmann-Feynman : -0.992053E-01 0.675388E-01 0.119420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895839E-06 0.103030E-04 -0.124100E-03 + Hartree pot. SCF incomplete : 0.330265E-06 -0.110018E-06 0.126595E-07 + Pulay + GGA : 0.991499E-01 -0.674979E-01 -0.122684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.559874E-04 0.511375E-04 -0.338810E-02 + atom # 334 + Hellmann-Feynman : 0.985678E-01 0.393255E-01 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.340550E-04 0.147873E-03 0.617200E-02 + Hartree pot. SCF incomplete : 0.213126E-06 0.530467E-06 -0.104192E-05 + Pulay + GGA : -0.973786E-01 -0.397484E-01 0.143110E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.122346E-02 -0.274464E-03 0.846025E-01 + atom # 335 + Hellmann-Feynman : 0.110979E+00 0.199847E-01 0.248437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114285E-03 -0.674033E-05 0.207858E-02 + Hartree pot. SCF incomplete : -0.627483E-07 0.217912E-06 -0.838809E-06 + Pulay + GGA : -0.110122E+00 -0.193993E-01 -0.257447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.970939E-03 0.578901E-03 -0.693194E-02 + atom # 336 + Hellmann-Feynman : 0.101289E+00 0.269253E-01 -0.211553E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257234E-03 -0.116056E-02 -0.692411E-02 + Hartree pot. SCF incomplete : 0.476968E-06 0.376710E-07 0.217017E-05 + Pulay + GGA : -0.987279E-01 -0.245001E-01 0.217742E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.230435E-02 0.126467E-02 0.549752E-01 + atom # 337 + Hellmann-Feynman : -0.816469E-01 -0.225378E-01 0.191172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288792E-03 -0.265798E-03 0.524581E-02 + Hartree pot. SCF incomplete : 0.258987E-06 0.559592E-06 0.125627E-06 + Pulay + GGA : 0.779596E-01 0.226150E-01 -0.192188E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.339827E-02 -0.188048E-03 -0.492181E-02 + atom # 338 + Hellmann-Feynman : -0.159139E+00 -0.232896E-01 0.144639E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707895E-03 -0.196878E-03 -0.122569E-02 + Hartree pot. SCF incomplete : 0.188055E-06 0.338546E-07 0.204413E-05 + Pulay + GGA : 0.152223E+00 0.227274E-01 -0.145251E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.620701E-02 -0.758992E-03 -0.623285E-01 + atom # 339 + Hellmann-Feynman : -0.131955E-02 -0.759296E-01 -0.159124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436914E-06 0.106349E-04 0.308115E-04 + Hartree pot. SCF incomplete : 0.130360E-05 0.725477E-07 -0.150171E-05 + Pulay + GGA : 0.122237E-02 0.760175E-01 0.158348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.963055E-04 0.986729E-04 -0.746572E-03 + atom # 340 + Hellmann-Feynman : -0.541150E-01 0.546611E-02 -0.207881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239771E-04 0.159128E-04 -0.142723E-02 + Hartree pot. SCF incomplete : -0.276592E-07 -0.583904E-07 -0.641649E-06 + Pulay + GGA : 0.524376E-01 -0.465594E-02 0.178221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.170142E-02 0.826021E-03 -0.310876E-01 + atom # 341 + Hellmann-Feynman : -0.570988E-01 -0.162936E-01 -0.679373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269020E-04 0.122012E-04 -0.282874E-03 + Hartree pot. SCF incomplete : 0.105184E-05 -0.296818E-06 0.845992E-06 + Pulay + GGA : 0.553138E-01 0.155033E-01 0.661566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.181084E-02 -0.778445E-03 -0.180890E-01 + atom # 342 + Hellmann-Feynman : -0.817734E-02 -0.580969E-01 0.427456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621180E-05 0.427671E-05 0.113207E-03 + Hartree pot. SCF incomplete : -0.565629E-06 0.509478E-06 -0.175619E-05 + Pulay + GGA : 0.795993E-02 0.581805E-01 -0.429310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.211757E-03 0.884151E-04 -0.174231E-02 + atom # 343 + Hellmann-Feynman : 0.151759E-01 -0.579044E-02 0.444339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142526E-04 0.117654E-04 0.179925E-03 + Hartree pot. SCF incomplete : 0.140356E-05 -0.325669E-06 -0.904777E-06 + Pulay + GGA : -0.154157E-01 0.574928E-02 -0.445790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.224181E-03 -0.297238E-04 -0.127203E-02 + atom # 344 + Hellmann-Feynman : 0.146743E-01 -0.741110E-01 -0.488463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.718518E-05 0.901841E-05 -0.115431E-03 + Hartree pot. SCF incomplete : -0.168271E-06 0.101192E-05 -0.148202E-05 + Pulay + GGA : -0.149783E-01 0.741732E-01 0.486259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.297024E-03 0.721444E-04 -0.232098E-02 + atom # 345 + Hellmann-Feynman : 0.739325E-01 -0.176539E-01 0.765462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352955E-04 -0.884258E-05 0.211468E-03 + Hartree pot. SCF incomplete : -0.694093E-07 0.275306E-06 0.134530E-05 + Pulay + GGA : -0.739564E-01 0.177997E-01 -0.771332E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.591787E-04 0.137268E-03 -0.565724E-02 + atom # 346 + Hellmann-Feynman : -0.585584E-01 -0.190949E-01 -0.477657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126794E-04 -0.216738E-05 -0.218336E-03 + Hartree pot. SCF incomplete : 0.904209E-08 -0.276403E-06 0.159407E-05 + Pulay + GGA : 0.583134E-01 0.190415E-01 0.474686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.232366E-03 -0.558087E-04 -0.318804E-02 + atom # 347 + Hellmann-Feynman : 0.603402E-03 -0.344816E-01 0.153678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867148E-05 -0.428381E-05 -0.169817E-03 + Hartree pot. SCF incomplete : -0.461396E-06 0.276635E-06 -0.158718E-06 + Pulay + GGA : -0.478129E-03 0.345155E-01 -0.157697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.116141E-03 0.298850E-04 -0.418887E-02 + atom # 348 + Hellmann-Feynman : 0.999735E-01 -0.576851E-01 -0.142923E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125488E-03 -0.158784E-02 0.893461E-02 + Hartree pot. SCF incomplete : 0.171382E-06 0.316639E-06 -0.118416E-05 + Pulay + GGA : -0.101834E+00 0.593255E-01 0.143672E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.173528E-02 0.528264E-04 0.838277E-01 + atom # 349 + Hellmann-Feynman : 0.190587E+00 0.207930E-01 0.258551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155431E-04 0.114746E-04 0.181259E-02 + Hartree pot. SCF incomplete : -0.245657E-06 -0.244619E-06 -0.124289E-05 + Pulay + GGA : -0.190187E+00 -0.209476E-01 -0.269084E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.384436E-03 -0.143342E-03 -0.872179E-02 + atom # 350 + Hellmann-Feynman : 0.253028E+00 -0.307001E-01 -0.199844E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.565700E-03 -0.160282E-02 -0.843854E-02 + Hartree pot. SCF incomplete : 0.405186E-06 0.286136E-06 0.144888E-05 + Pulay + GGA : -0.255891E+00 0.331028E-01 0.205707E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.229675E-02 0.800229E-03 0.501967E-01 + atom # 351 + Hellmann-Feynman : 0.835388E-02 -0.467177E-02 0.182534E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147205E-03 -0.103669E-03 0.546327E-02 + Hartree pot. SCF incomplete : 0.637737E-06 -0.371456E-06 0.247703E-06 + Pulay + GGA : -0.914576E-02 0.512662E-02 -0.183456E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.644032E-03 0.350803E-03 -0.375697E-02 + atom # 352 + Hellmann-Feynman : -0.880303E-01 0.509159E-01 0.144701E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432628E-03 -0.290456E-03 -0.223029E-02 + Hartree pot. SCF incomplete : -0.186067E-06 0.990843E-07 0.913160E-06 + Pulay + GGA : 0.839624E-01 -0.485651E-01 -0.145310E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.363550E-02 0.206044E-02 -0.631100E-01 + atom # 353 + Hellmann-Feynman : -0.345668E-03 0.200690E-03 -0.120469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489839E-05 0.323802E-05 0.577604E-04 + Hartree pot. SCF incomplete : 0.400196E-05 -0.233597E-05 -0.655230E-05 + Pulay + GGA : 0.332348E-03 -0.193569E-03 0.119696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.142164E-04 0.802299E-05 -0.721989E-03 + atom # 354 + Hellmann-Feynman : -0.433679E-01 -0.312540E-01 -0.240522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105583E-04 -0.168780E-04 -0.141511E-02 + Hartree pot. SCF incomplete : 0.191043E-06 -0.247844E-06 -0.146748E-05 + Pulay + GGA : 0.409279E-01 0.300546E-01 0.211233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.242919E-02 -0.121648E-02 -0.307056E-01 + atom # 355 + Hellmann-Feynman : 0.302999E-01 -0.175356E-01 -0.673553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102374E-04 -0.591497E-05 -0.282359E-03 + Hartree pot. SCF incomplete : -0.102083E-05 0.613971E-06 0.253722E-05 + Pulay + GGA : -0.297057E-01 0.171589E-01 0.654616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.603367E-03 -0.382040E-03 -0.192170E-01 + atom # 356 + Hellmann-Feynman : 0.847248E-01 -0.488748E-01 0.422091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.613707E-05 -0.415563E-05 0.592396E-04 + Hartree pot. SCF incomplete : -0.212872E-05 0.123993E-05 -0.422992E-05 + Pulay + GGA : -0.847836E-01 0.489130E-01 -0.423362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.547854E-04 0.352842E-04 -0.121593E-02 + atom # 357 + Hellmann-Feynman : -0.497794E-02 -0.452114E-01 0.462870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.731253E-05 -0.157311E-04 0.193237E-03 + Hartree pot. SCF incomplete : 0.298506E-06 -0.408436E-06 -0.572242E-06 + Pulay + GGA : 0.492606E-02 0.453446E-01 -0.463922E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.442720E-04 0.117042E-03 -0.859548E-03 + atom # 358 + Hellmann-Feynman : -0.114495E-01 0.654868E-02 -0.387182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144444E-04 -0.885587E-05 -0.107648E-03 + Hartree pot. SCF incomplete : 0.946563E-06 -0.595980E-06 0.465916E-06 + Pulay + GGA : 0.112896E-01 -0.645588E-02 0.385664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.144524E-03 0.833442E-04 -0.162567E-02 + atom # 359 + Hellmann-Feynman : -0.185165E-02 0.101313E-02 0.630932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104812E-04 0.813305E-05 0.375822E-03 + Hartree pot. SCF incomplete : -0.472982E-06 0.273466E-06 0.581613E-06 + Pulay + GGA : 0.192121E-02 -0.104932E-02 -0.636522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.586016E-04 -0.277827E-04 -0.521343E-02 + atom # 360 + Hellmann-Feynman : -0.916668E-02 -0.293927E-01 -0.414916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271542E-05 0.970379E-05 -0.242913E-03 + Hartree pot. SCF incomplete : 0.265533E-07 -0.133000E-06 0.173322E-05 + Pulay + GGA : 0.923193E-02 0.294148E-01 0.412654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.679975E-04 0.317412E-04 -0.250368E-02 + atom # 361 + Hellmann-Feynman : 0.377506E-01 -0.217656E-01 0.102723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181961E-05 -0.368251E-06 -0.228326E-03 + Hartree pot. SCF incomplete : -0.358638E-06 0.206363E-06 -0.443390E-06 + Pulay + GGA : -0.377593E-01 0.217885E-01 -0.106245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.109035E-04 0.226544E-04 -0.375135E-02 + atom # 362 + Hellmann-Feynman : 0.718174E-01 -0.417340E-01 -0.144750E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.476485E-03 -0.236732E-03 0.544585E-02 + Hartree pot. SCF incomplete : -0.496847E-06 0.289213E-06 -0.177497E-05 + Pulay + GGA : -0.721276E-01 0.419056E-01 0.145549E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.165846E-03 -0.648688E-04 0.854137E-01 + atom # 363 + Hellmann-Feynman : 0.644709E-01 -0.435382E-01 0.238465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397593E-04 0.288729E-04 0.205293E-02 + Hartree pot. SCF incomplete : -0.137829E-06 -0.309969E-06 -0.301406E-06 + Pulay + GGA : -0.644619E-01 0.434239E-01 -0.248144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.486804E-04 -0.857662E-04 -0.762647E-02 + atom # 364 + Hellmann-Feynman : 0.477330E-01 -0.277747E-01 -0.183927E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109275E-02 -0.609119E-03 -0.741178E-02 + Hartree pot. SCF incomplete : 0.323931E-06 -0.201574E-06 0.184595E-05 + Pulay + GGA : -0.488536E-01 0.284127E-01 0.190031E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : -0.275160E-04 0.286472E-04 0.536285E-01 + atom # 365 + Hellmann-Feynman : 0.159748E-04 0.980788E-02 0.182528E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102242E-09 0.151239E-03 0.546337E-02 + Hartree pot. SCF incomplete : 0.377420E-06 0.215771E-06 -0.114201E-05 + Pulay + GGA : -0.153695E-04 -0.107257E-01 -0.183450E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.982652E-06 -0.766339E-03 -0.375992E-02 + atom # 366 + Hellmann-Feynman : 0.283140E-01 0.164201E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212514E-03 0.815841E-04 -0.305082E-02 + Hartree pot. SCF incomplete : -0.710521E-06 -0.218540E-06 0.628755E-06 + Pulay + GGA : -0.279956E-01 -0.162383E-01 -0.145047E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.530146E-03 0.263152E-03 -0.640701E-01 + atom # 367 + Hellmann-Feynman : -0.111829E-04 -0.401714E-03 -0.120422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.723616E-08 -0.504037E-05 0.579992E-04 + Hartree pot. SCF incomplete : 0.144472E-05 0.736732E-06 -0.905680E-05 + Pulay + GGA : 0.936046E-05 0.390691E-03 0.119649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.370472E-06 -0.153266E-04 -0.724106E-03 + atom # 368 + Hellmann-Feynman : 0.537224E-05 0.448249E-04 -0.239456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398838E-08 -0.272612E-07 -0.140145E-02 + Hartree pot. SCF incomplete : 0.114707E-06 -0.691160E-07 0.476415E-06 + Pulay + GGA : -0.587653E-05 -0.861616E-04 0.212708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.393567E-06 -0.414331E-04 -0.281487E-01 + atom # 369 + Hellmann-Feynman : 0.542208E-01 0.312898E-01 -0.648756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205508E-05 -0.111137E-05 -0.287731E-03 + Hartree pot. SCF incomplete : -0.243784E-05 -0.787716E-06 0.225861E-05 + Pulay + GGA : -0.532731E-01 -0.307733E-01 0.634037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.943215E-03 0.514570E-03 -0.150044E-01 + atom # 370 + Hellmann-Feynman : 0.589215E-05 0.978222E-01 0.422108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182382E-07 0.754722E-05 0.601828E-04 + Hartree pot. SCF incomplete : -0.653254E-06 -0.770160E-06 0.559069E-07 + Pulay + GGA : -0.438005E-05 -0.978820E-01 -0.423386E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.840607E-06 -0.530615E-04 -0.121793E-02 + atom # 371 + Hellmann-Feynman : 0.102459E-04 0.286289E-04 0.362304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131936E-07 0.468600E-06 0.183719E-03 + Hartree pot. SCF incomplete : 0.507473E-05 -0.174879E-05 -0.417715E-06 + Pulay + GGA : -0.144443E-04 -0.249123E-04 -0.363284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.863115E-06 0.243642E-05 -0.795803E-03 + atom # 372 + Hellmann-Feynman : 0.196358E-01 0.113904E-01 -0.383667E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120416E-04 -0.695825E-05 -0.125516E-03 + Hartree pot. SCF incomplete : 0.350785E-05 0.220422E-06 0.255028E-05 + Pulay + GGA : -0.197579E-01 -0.114537E-01 0.382456E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.130547E-03 -0.700280E-04 -0.133399E-02 + atom # 373 + Hellmann-Feynman : -0.104621E-04 -0.213093E-02 0.630922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224219E-07 -0.123321E-04 0.374550E-03 + Hartree pot. SCF incomplete : -0.102494E-06 -0.465253E-06 -0.785826E-07 + Pulay + GGA : 0.743599E-05 0.226144E-02 -0.636520E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.315101E-05 0.117715E-03 -0.522278E-02 + atom # 374 + Hellmann-Feynman : -0.141092E-04 0.820315E-05 -0.370115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186928E-08 -0.639092E-06 -0.219002E-03 + Hartree pot. SCF incomplete : -0.175573E-07 0.150553E-07 -0.159854E-06 + Pulay + GGA : 0.131642E-04 -0.566789E-07 0.367822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.964430E-06 0.752243E-05 -0.251163E-02 + atom # 375 + Hellmann-Feynman : 0.266008E-01 0.153170E-01 0.110278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187715E-04 -0.118638E-04 -0.143949E-03 + Hartree pot. SCF incomplete : 0.274730E-06 0.289650E-07 0.761197E-06 + Pulay + GGA : -0.265618E-01 -0.152678E-01 -0.113927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.205227E-04 0.373399E-04 -0.379252E-02 + atom # 376 + Hellmann-Feynman : -0.106219E-03 0.830379E-01 -0.144751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170222E-06 0.591761E-03 0.545076E-02 + Hartree pot. SCF incomplete : -0.596881E-07 -0.470808E-06 -0.200671E-05 + Pulay + GGA : 0.377974E-04 -0.833136E-01 0.145550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.683109E-04 0.315520E-03 0.854006E-01 + atom # 377 + Hellmann-Feynman : -0.107716E-04 -0.156838E-03 0.333851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150566E-06 0.308349E-05 0.210056E-02 + Hartree pot. SCF incomplete : 0.855444E-07 -0.506578E-07 0.276168E-06 + Pulay + GGA : 0.659620E-05 0.163165E-03 -0.343597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.424043E-05 0.935970E-05 -0.764509E-02 + atom # 378 + Hellmann-Feynman : 0.183131E-01 0.103325E-01 -0.179685E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170729E-03 0.114910E-03 -0.651374E-02 + Hartree pot. SCF incomplete : -0.827618E-07 0.526851E-07 0.173842E-05 + Pulay + GGA : -0.183589E-01 -0.104128E-01 0.185799E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.124850E-03 0.346092E-04 0.546329E-01 + atom # 379 + Hellmann-Feynman : -0.605102E-01 -0.592136E-01 0.191177E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695719E-04 0.354627E-03 0.524568E-02 + Hartree pot. SCF incomplete : 0.100247E-06 0.793751E-06 -0.159943E-05 + Pulay + GGA : 0.587353E-01 0.559751E-01 -0.192194E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.184435E-02 -0.288306E-02 -0.492130E-02 + atom # 380 + Hellmann-Feynman : -0.141604E-04 -0.101440E+00 0.144703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229799E-08 0.458374E-03 -0.223011E-02 + Hartree pot. SCF incomplete : -0.196972E-06 -0.520236E-06 0.166679E-05 + Pulay + GGA : 0.145950E-04 0.967389E-01 -0.145312E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.235292E-06 -0.424314E-02 -0.631027E-01 + atom # 381 + Hellmann-Feynman : -0.664813E-01 0.368578E-01 -0.159100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849827E-05 -0.460864E-05 0.310885E-04 + Hartree pot. SCF incomplete : -0.135535E-05 0.201077E-05 -0.430072E-05 + Pulay + GGA : 0.665137E-01 -0.369877E-01 0.158329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.395519E-04 -0.132511E-03 -0.744793E-03 + atom # 382 + Hellmann-Feynman : -0.487724E-01 -0.218995E-01 -0.240550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922289E-05 0.174828E-04 -0.141491E-02 + Hartree pot. SCF incomplete : 0.201767E-06 0.185605E-06 0.997472E-06 + Pulay + GGA : 0.465476E-01 0.203229E-01 0.211257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.223377E-02 -0.155896E-02 -0.307065E-01 + atom # 383 + Hellmann-Feynman : -0.978970E-05 0.350019E-01 -0.673584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588576E-08 0.119187E-04 -0.282160E-03 + Hartree pot. SCF incomplete : -0.505673E-06 -0.661747E-06 -0.102790E-05 + Pulay + GGA : 0.983236E-05 -0.343473E-01 0.654650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.468892E-06 0.665926E-03 -0.192173E-01 + atom # 384 + Hellmann-Feynman : -0.544460E-01 0.219973E-01 0.427456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.726912E-05 0.478094E-05 0.115052E-03 + Hartree pot. SCF incomplete : 0.626789E-06 -0.104425E-05 -0.107203E-05 + Pulay + GGA : 0.544061E-01 -0.222180E-01 -0.429305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.320736E-04 -0.217027E-03 -0.173595E-02 + atom # 385 + Hellmann-Feynman : -0.416397E-01 0.183048E-01 0.462908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101915E-04 0.148747E-04 0.193519E-03 + Hartree pot. SCF incomplete : 0.382178E-05 -0.151530E-05 -0.593922E-06 + Pulay + GGA : 0.417274E-01 -0.184115E-01 -0.463959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.813029E-04 -0.933639E-04 -0.858161E-03 + atom # 386 + Hellmann-Feynman : -0.166382E-04 -0.132009E-01 -0.387224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683005E-08 0.176089E-04 -0.106679E-03 + Hartree pot. SCF incomplete : 0.184809E-05 0.121055E-05 0.477328E-05 + Pulay + GGA : 0.140798E-04 0.130194E-01 0.385702E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.717189E-06 -0.162696E-03 -0.162382E-02 + atom # 387 + Hellmann-Feynman : 0.216541E-01 0.729384E-01 0.765490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257180E-04 -0.235218E-04 0.212319E-03 + Hartree pot. SCF incomplete : 0.133149E-06 -0.414019E-06 0.763252E-06 + Pulay + GGA : -0.215557E-01 -0.729266E-01 -0.771356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.727725E-04 -0.121253E-04 -0.565271E-02 + atom # 388 + Hellmann-Feynman : -0.301020E-01 0.683590E-02 -0.414876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106105E-04 -0.280594E-05 -0.242864E-03 + Hartree pot. SCF incomplete : -0.121267E-06 -0.230495E-07 -0.672043E-06 + Pulay + GGA : 0.301452E-01 -0.675564E-02 0.412628E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.536862E-04 0.774226E-04 -0.249205E-02 + atom # 389 + Hellmann-Feynman : -0.404794E-05 0.436934E-01 0.102700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146325E-07 -0.925679E-06 -0.227484E-03 + Hartree pot. SCF incomplete : -0.896466E-07 -0.212634E-06 0.842114E-06 + Pulay + GGA : 0.249935E-05 -0.436499E-01 -0.106211E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.165287E-05 0.424115E-04 -0.373765E-02 + atom # 390 + Hellmann-Feynman : 0.274140E-03 0.115904E+00 -0.142922E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136429E-02 0.989848E-03 0.895941E-02 + Hartree pot. SCF incomplete : 0.318500E-06 0.289835E-07 -0.135860E-05 + Pulay + GGA : 0.171161E-03 -0.118364E+00 0.143670E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.918671E-03 -0.146930E-02 0.837709E-01 + atom # 391 + Hellmann-Feynman : -0.535135E-02 0.774608E-01 0.238527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403389E-04 0.203764E-04 0.205118E-02 + Hartree pot. SCF incomplete : -0.328708E-06 -0.504868E-08 -0.216309E-07 + Pulay + GGA : 0.523365E-02 -0.773162E-01 -0.248219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.776867E-04 0.164928E-03 -0.764123E-02 + atom # 392 + Hellmann-Feynman : 0.115896E-03 0.548657E-01 -0.183934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.547889E-06 0.126808E-02 -0.740920E-02 + Hartree pot. SCF incomplete : 0.683591E-07 0.278912E-06 0.216531E-05 + Pulay + GGA : -0.830587E-04 -0.561481E-01 0.190042E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.334541E-04 -0.139516E-04 0.536684E-01 + atom # 393 + Hellmann-Feynman : -0.432330E-01 -0.143952E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102844E-03 0.261883E-03 0.489257E-02 + Hartree pot. SCF incomplete : 0.151776E-06 0.344086E-07 -0.145228E-05 + Pulay + GGA : 0.409463E-01 0.137901E+00 -0.199156E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.218376E-02 -0.578987E-02 -0.423506E-02 + atom # 394 + Hellmann-Feynman : -0.998304E-01 -0.126025E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218887E-03 0.649917E-03 -0.122592E-02 + Hartree pot. SCF incomplete : 0.937878E-07 -0.107467E-06 0.237584E-05 + Pulay + GGA : 0.958851E-01 0.120312E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.372634E-02 -0.506344E-02 -0.623355E-01 + atom # 395 + Hellmann-Feynman : 0.608653E-01 -0.491172E-01 -0.607353E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241631E-04 0.111851E-05 0.315456E-04 + Hartree pot. SCF incomplete : 0.101429E-05 0.109055E-05 -0.201687E-05 + Pulay + GGA : -0.608844E-01 0.490393E-01 0.597974E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.421698E-04 -0.756226E-04 -0.908392E-03 + atom # 396 + Hellmann-Feynman : -0.222889E-01 -0.495895E-01 -0.207864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181360E-05 -0.288611E-04 -0.142716E-02 + Hartree pot. SCF incomplete : -0.126253E-06 0.134246E-06 -0.114024E-05 + Pulay + GGA : 0.221916E-01 0.476687E-01 0.178205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.956639E-04 -0.194951E-02 -0.310866E-01 + atom # 397 + Hellmann-Feynman : -0.426510E-01 -0.413445E-01 -0.679425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.290014E-05 -0.290792E-04 -0.282441E-03 + Hartree pot. SCF incomplete : 0.120841E-05 -0.519428E-06 0.269254E-05 + Pulay + GGA : 0.411019E-01 0.401458E-01 0.661613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.155082E-02 -0.122835E-02 -0.180922E-01 + atom # 398 + Hellmann-Feynman : 0.904120E-01 -0.158625E-01 0.495050E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196600E-05 0.873364E-05 0.117584E-03 + Hartree pot. SCF incomplete : 0.497637E-06 -0.160672E-05 -0.158370E-05 + Pulay + GGA : -0.905839E-01 0.156094E-01 -0.497815E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.173333E-03 -0.245961E-03 -0.264936E-02 + atom # 399 + Hellmann-Feynman : 0.262295E-02 0.160748E-01 0.444333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167945E-04 0.758897E-05 0.179730E-03 + Hartree pot. SCF incomplete : -0.671640E-06 0.189428E-05 -0.182441E-06 + Pulay + GGA : -0.277541E-02 -0.162611E-01 -0.445784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.136338E-03 -0.176852E-03 -0.127182E-02 + atom # 400 + Hellmann-Feynman : -0.569437E-01 0.497559E-01 -0.488450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113789E-04 0.267723E-05 -0.114178E-03 + Hartree pot. SCF incomplete : -0.579532E-06 0.377198E-05 0.112772E-05 + Pulay + GGA : 0.568482E-01 -0.500526E-01 0.486239E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.847573E-04 -0.290348E-03 -0.232375E-02 + atom # 401 + Hellmann-Feynman : -0.546008E-01 0.664606E-01 0.799852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293123E-04 0.454031E-04 0.385763E-03 + Hartree pot. SCF incomplete : -0.852955E-08 -0.593957E-07 0.179922E-05 + Pulay + GGA : 0.556476E-01 -0.656378E-01 -0.803713E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : 0.107615E-02 0.868203E-03 -0.347427E-02 + atom # 402 + Hellmann-Feynman : -0.457029E-01 -0.410504E-01 -0.477734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623752E-05 0.129525E-04 -0.216812E-03 + Hartree pot. SCF incomplete : 0.211718E-06 0.104811E-06 0.123433E-05 + Pulay + GGA : 0.455223E-01 0.408805E-01 0.474791E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.174137E-03 -0.156884E-03 -0.315877E-02 + atom # 403 + Hellmann-Feynman : -0.295804E-01 0.178622E-01 0.153626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.535088E-05 -0.228190E-05 -0.166154E-03 + Hartree pot. SCF incomplete : -0.217116E-06 -0.300856E-06 0.262212E-06 + Pulay + GGA : 0.296621E-01 -0.177511E-01 -0.157601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.761164E-04 0.108505E-03 -0.414039E-02 + atom # 404 + Hellmann-Feynman : 0.239685E+00 0.311890E+00 -0.145599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267450E-03 0.187950E-02 0.431159E-02 + Hartree pot. SCF incomplete : 0.981690E-07 0.869778E-07 -0.895073E-06 + Pulay + GGA : -0.241224E+00 -0.317700E+00 0.146380E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.180649E-02 -0.393088E-02 0.824554E-01 + atom # 405 + Hellmann-Feynman : 0.113229E+00 0.154680E+00 0.258419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.527967E-06 -0.185979E-04 0.181122E-02 + Hartree pot. SCF incomplete : -0.292885E-06 0.104277E-06 -0.914478E-06 + Pulay + GGA : -0.113146E+00 -0.154165E+00 -0.268968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.827153E-04 0.495910E-03 -0.873861E-02 + atom # 406 + Hellmann-Feynman : 0.999077E-01 0.234174E+00 -0.199870E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113616E-02 0.132862E-02 -0.848210E-02 + Hartree pot. SCF incomplete : 0.223380E-06 0.103780E-06 0.138241E-05 + Pulay + GGA : -0.991722E-01 -0.237853E+00 0.205731E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.400400E-03 -0.235104E-02 0.501290E-01 + atom # 407 + Hellmann-Feynman : -0.146414E+00 0.347542E-01 0.198238E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294645E-03 -0.701812E-04 0.489272E-02 + Hartree pot. SCF incomplete : 0.276099E-06 -0.182133E-06 -0.119296E-05 + Pulay + GGA : 0.140032E+00 -0.337147E-01 -0.199151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.608662E-02 0.969084E-03 -0.423579E-02 + atom # 408 + Hellmann-Feynman : -0.110412E+00 -0.636708E-01 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597938E-03 0.304264E-03 -0.952667E-03 + Hartree pot. SCF incomplete : -0.503436E-06 0.209722E-07 0.280452E-05 + Pulay + GGA : 0.104974E+00 0.605245E-01 -0.144833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.484060E-02 -0.284202E-02 -0.610317E-01 + atom # 409 + Hellmann-Feynman : -0.120889E-01 0.772444E-01 -0.607236E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117611E-04 -0.205535E-04 0.313490E-04 + Hartree pot. SCF incomplete : -0.436306E-06 0.370938E-06 -0.214672E-05 + Pulay + GGA : 0.120141E-01 -0.772223E-01 0.597838E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.870786E-04 0.194276E-05 -0.910580E-03 + atom # 410 + Hellmann-Feynman : -0.114849E+00 -0.663183E-01 -0.209901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231791E-05 -0.144366E-05 -0.144456E-02 + Hartree pot. SCF incomplete : -0.510775E-08 0.270056E-06 -0.955242E-06 + Pulay + GGA : 0.111345E+00 0.642519E-01 0.179097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.350683E-02 -0.206757E-02 -0.322504E-01 + atom # 411 + Hellmann-Feynman : -0.293237E-02 -0.174795E-02 -0.675391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176847E-04 -0.102166E-04 -0.284031E-03 + Hartree pot. SCF incomplete : 0.660284E-06 0.792930E-06 0.501921E-06 + Pulay + GGA : 0.198998E-02 0.117097E-02 0.654912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.959409E-03 -0.586406E-03 -0.207623E-01 + atom # 412 + Hellmann-Feynman : 0.314727E-01 0.862259E-01 0.495078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570503E-05 -0.569213E-05 0.116833E-03 + Hartree pot. SCF incomplete : -0.106769E-06 0.614760E-06 -0.474454E-06 + Pulay + GGA : -0.317797E-01 -0.862415E-01 -0.497849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.301390E-03 -0.206422E-04 -0.265432E-02 + atom # 413 + Hellmann-Feynman : 0.492309E-02 0.281534E-02 0.448127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481771E-05 0.328088E-05 0.210173E-03 + Hartree pot. SCF incomplete : 0.762220E-06 -0.830916E-06 -0.110932E-05 + Pulay + GGA : -0.507632E-02 -0.290220E-02 -0.449635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.147653E-03 -0.844121E-04 -0.129861E-02 + atom # 414 + Hellmann-Feynman : 0.400441E-01 0.231475E-01 -0.510208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.805463E-05 0.494314E-05 -0.130336E-03 + Hartree pot. SCF incomplete : 0.773283E-06 -0.625147E-06 -0.119363E-05 + Pulay + GGA : -0.402005E-01 -0.232351E-01 0.507590E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.147555E-03 -0.833420E-04 -0.274975E-02 + atom # 415 + Hellmann-Feynman : 0.301164E-01 -0.806330E-01 0.799990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503310E-04 0.346947E-05 0.381846E-03 + Hartree pot. SCF incomplete : -0.501408E-07 -0.119272E-06 0.194517E-05 + Pulay + GGA : -0.288821E-01 0.810811E-01 -0.803877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : 0.128455E-02 0.451428E-03 -0.350362E-02 + atom # 416 + Hellmann-Feynman : -0.162409E-01 -0.934374E-02 -0.487254E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177093E-04 0.102050E-04 -0.232230E-03 + Hartree pot. SCF incomplete : -0.616350E-06 0.139762E-06 0.162972E-05 + Pulay + GGA : 0.157110E-01 0.903102E-02 0.483867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.512761E-03 -0.302369E-03 -0.361765E-02 + atom # 417 + Hellmann-Feynman : 0.630867E-01 0.364370E-01 0.674518E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237005E-04 0.147692E-04 -0.149739E-03 + Hartree pot. SCF incomplete : -0.329674E-06 -0.674576E-06 0.992047E-07 + Pulay + GGA : -0.632804E-01 -0.365738E-01 -0.718834E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.170391E-03 -0.122711E-03 -0.458115E-02 + atom # 418 + Hellmann-Feynman : 0.389981E+00 0.512668E-01 -0.145594E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143334E-02 -0.110046E-02 0.432647E-02 + Hartree pot. SCF incomplete : 0.409760E-06 -0.705918E-07 -0.824898E-06 + Pulay + GGA : -0.395712E+00 -0.495295E-01 0.146376E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.429758E-02 0.636786E-03 0.825730E-01 + atom # 419 + Hellmann-Feynman : 0.102705E+00 0.591219E-01 0.384555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152026E-03 0.879022E-04 0.212093E-02 + Hartree pot. SCF incomplete : -0.617190E-06 -0.254835E-06 -0.977680E-06 + Pulay + GGA : -0.985953E-01 -0.567862E-01 -0.389610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.426101E-02 0.242332E-02 -0.293508E-02 + atom # 420 + Hellmann-Feynman : 0.819076E+00 0.472687E+00 -0.121225E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419421E-03 -0.220439E-03 -0.451113E-02 + Hartree pot. SCF incomplete : -0.101500E-06 -0.890455E-07 0.182456E-05 + Pulay + GGA : -0.814474E+00 -0.470148E+00 0.127718E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : 0.418272E-02 0.231825E-02 0.604189E-01 + atom # 421 + Hellmann-Feynman : -0.144099E+00 0.833010E-01 0.195683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321885E-03 -0.204660E-03 0.485347E-02 + Hartree pot. SCF incomplete : -0.273309E-06 0.164196E-06 -0.120222E-05 + Pulay + GGA : 0.137824E+00 -0.796822E-01 -0.196809E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.595347E-02 0.341427E-02 -0.640721E-02 + atom # 422 + Hellmann-Feynman : -0.849704E-01 0.491452E-01 0.146432E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471889E-03 -0.313247E-03 0.582871E-03 + Hartree pot. SCF incomplete : -0.392051E-06 0.239778E-06 0.334168E-05 + Pulay + GGA : 0.812387E-01 -0.469909E-01 -0.146998E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.326016E-02 0.184126E-02 -0.559545E-01 + atom # 423 + Hellmann-Feynman : 0.176448E-01 -0.101675E-01 -0.429873E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275477E-04 0.163791E-04 0.250316E-04 + Hartree pot. SCF incomplete : -0.562300E-06 0.331258E-06 -0.281695E-05 + Pulay + GGA : -0.177364E-01 0.102206E-01 0.420095E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.119659E-03 0.697953E-04 -0.955635E-03 + atom # 424 + Hellmann-Feynman : -0.727215E-01 0.249830E-01 -0.183631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194450E-04 -0.524076E-05 -0.144364E-02 + Hartree pot. SCF incomplete : 0.188942E-06 0.146173E-06 0.650309E-06 + Pulay + GGA : 0.692447E-01 -0.246362E-01 0.152695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.349602E-02 0.341748E-03 -0.323790E-01 + atom # 425 + Hellmann-Feynman : -0.797766E-01 0.459703E-01 -0.735506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.550482E-07 -0.520757E-07 -0.295622E-03 + Hartree pot. SCF incomplete : -0.112990E-06 0.525303E-07 -0.121164E-05 + Pulay + GGA : 0.767990E-01 -0.442853E-01 0.713215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.297773E-02 0.168494E-02 -0.225878E-01 + atom # 426 + Hellmann-Feynman : 0.851804E-01 -0.492239E-01 0.509075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904493E-05 0.514712E-05 0.125943E-03 + Hartree pot. SCF incomplete : 0.106828E-05 -0.616242E-06 -0.870495E-06 + Pulay + GGA : -0.854155E-01 0.493622E-01 -0.511863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.243122E-03 0.142766E-03 -0.266269E-02 + atom # 427 + Hellmann-Feynman : -0.304676E-01 0.139816E-01 0.486153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179314E-08 0.396797E-05 0.211373E-03 + Hartree pot. SCF incomplete : -0.269143E-06 -0.962868E-07 -0.795691E-06 + Pulay + GGA : 0.303409E-01 -0.139160E-01 -0.487895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.126989E-03 0.694925E-04 -0.153184E-02 + atom # 428 + Hellmann-Feynman : -0.357517E-01 0.205595E-01 -0.532311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962504E-05 0.568821E-05 -0.139706E-03 + Hartree pot. SCF incomplete : -0.746888E-07 0.380333E-07 0.957685E-08 + Pulay + GGA : 0.355810E-01 -0.204619E-01 0.529759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.180430E-03 0.103315E-03 -0.269198E-02 + atom # 429 + Hellmann-Feynman : -0.462326E-01 0.265033E-01 0.820406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195225E-04 -0.140225E-04 0.290280E-03 + Hartree pot. SCF incomplete : -0.562069E-06 0.323333E-06 0.200375E-05 + Pulay + GGA : 0.470133E-01 -0.268985E-01 -0.824877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : 0.799703E-03 -0.408857E-03 -0.417881E-02 + atom # 430 + Hellmann-Feynman : 0.598262E-01 -0.179776E-01 -0.498267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191844E-04 -0.255924E-04 -0.228643E-03 + Hartree pot. SCF incomplete : -0.257266E-06 -0.294808E-08 0.745840E-06 + Pulay + GGA : -0.600910E-01 0.179865E-01 0.494147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.245833E-03 -0.167347E-04 -0.434763E-02 + atom # 431 + Hellmann-Feynman : -0.412704E-01 0.237511E-01 0.118103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325776E-04 -0.198757E-04 -0.141216E-03 + Hartree pot. SCF incomplete : 0.343830E-06 -0.200737E-06 0.296483E-06 + Pulay + GGA : 0.412271E-01 -0.237039E-01 -0.123023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.103562E-04 0.270801E-04 -0.506154E-02 + atom # 432 + Hellmann-Feynman : 0.999233E+00 -0.576697E+00 -0.137529E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482214E-02 -0.273588E-02 0.605014E-02 + Hartree pot. SCF incomplete : -0.170366E-05 0.980791E-06 -0.251986E-05 + Pulay + GGA : -0.102075E+01 0.589099E+00 0.138179E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.166987E-01 0.966734E-02 0.710420E-01 + atom # 433 + Hellmann-Feynman : -0.275583E+00 -0.697551E-01 0.281601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378969E-04 -0.169582E-03 0.207976E-02 + Hartree pot. SCF incomplete : -0.841043E-07 -0.169620E-06 -0.815396E-06 + Pulay + GGA : 0.278853E+00 0.708090E-01 -0.285585E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.323259E-02 0.884071E-03 -0.190460E-02 + atom # 434 + Hellmann-Feynman : 0.947964E-01 -0.550701E-01 -0.243720E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.366325E-03 -0.198466E-03 -0.136318E-01 + Hartree pot. SCF incomplete : 0.212273E-06 -0.119468E-06 0.244668E-05 + Pulay + GGA : -0.970121E-01 0.563354E-01 0.250405E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.184918E-02 0.106665E-02 0.532220E-01 + atom # 435 + Hellmann-Feynman : -0.211918E-01 0.822244E-01 0.191173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.358435E-03 -0.145372E-03 0.524561E-02 + Hartree pot. SCF incomplete : -0.348034E-06 -0.498719E-06 0.123953E-06 + Pulay + GGA : 0.192782E-01 -0.790723E-01 -0.192190E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.155551E-02 0.300622E-02 -0.492236E-02 + atom # 436 + Hellmann-Feynman : -0.593317E-01 0.149601E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488961E-03 -0.575530E-03 -0.122578E-02 + Hartree pot. SCF incomplete : 0.881094E-07 -0.174773E-06 0.204735E-05 + Pulay + GGA : 0.563614E-01 -0.143328E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.248120E-02 0.569795E-02 -0.623333E-01 + atom # 437 + Hellmann-Feynman : 0.651280E-01 0.390921E-01 -0.159182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.887807E-05 -0.402477E-05 0.309138E-04 + Hartree pot. SCF incomplete : 0.592795E-06 -0.118429E-05 -0.146692E-05 + Pulay + GGA : -0.652532E-01 -0.390546E-01 0.158407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.133433E-03 0.323374E-04 -0.745544E-03 + atom # 438 + Hellmann-Feynman : -0.114225E-01 0.655099E-02 -0.156664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261343E-04 0.149399E-04 -0.143006E-02 + Hartree pot. SCF incomplete : 0.372203E-06 -0.216265E-06 -0.224688E-05 + Pulay + GGA : 0.109399E-01 -0.631729E-02 0.130344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.508333E-03 0.248423E-03 -0.277529E-01 + atom # 439 + Hellmann-Feynman : -0.144741E-01 0.575640E-01 -0.679386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240125E-04 0.171555E-04 -0.283004E-03 + Hartree pot. SCF incomplete : 0.765899E-06 -0.767689E-06 0.851796E-06 + Pulay + GGA : 0.142378E-01 -0.556722E-01 0.661576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.259551E-03 0.190809E-02 -0.180922E-01 + atom # 440 + Hellmann-Feynman : 0.462112E-01 0.361224E-01 0.427461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104004E-05 -0.841907E-05 0.113444E-03 + Hartree pot. SCF incomplete : -0.713784E-06 0.251820E-06 -0.176065E-05 + Pulay + GGA : -0.463888E-01 -0.359689E-01 -0.429316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.179439E-03 0.145363E-03 -0.174354E-02 + atom # 441 + Hellmann-Feynman : 0.336050E-01 -0.194399E-01 0.501647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117836E-04 -0.672103E-05 0.202193E-03 + Hartree pot. SCF incomplete : -0.149319E-05 0.910884E-06 -0.733457E-06 + Pulay + GGA : -0.337546E-01 0.195269E-01 -0.502938E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.139387E-03 0.812251E-04 -0.108946E-02 + atom # 442 + Hellmann-Feynman : 0.715318E-01 0.243106E-01 -0.488397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420642E-05 -0.114102E-04 -0.115398E-03 + Hartree pot. SCF incomplete : -0.959980E-06 -0.333622E-06 -0.148180E-05 + Pulay + GGA : -0.717385E-01 -0.240772E-01 0.486191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.211826E-03 0.221631E-03 -0.232310E-02 + atom # 443 + Hellmann-Feynman : 0.523183E-01 -0.551281E-01 0.765461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100239E-04 0.337891E-04 0.212275E-03 + Hartree pot. SCF incomplete : -0.266339E-06 -0.743529E-07 0.134216E-05 + Pulay + GGA : -0.524130E-01 0.551042E-01 -0.771334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.105007E-03 0.983761E-05 -0.565895E-02 + atom # 444 + Hellmann-Feynman : -0.163907E-01 0.940941E-02 -0.493410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102191E-04 0.423396E-05 -0.216973E-03 + Hartree pot. SCF incomplete : 0.141346E-06 -0.889218E-07 0.190589E-05 + Pulay + GGA : 0.162502E-01 -0.931737E-02 0.490417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.150538E-03 0.961839E-04 -0.320794E-02 + atom # 445 + Hellmann-Feynman : 0.301577E-01 0.166716E-01 0.153717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351321E-05 0.653833E-05 -0.169440E-03 + Hartree pot. SCF incomplete : -0.470871E-06 0.255120E-06 -0.154349E-06 + Pulay + GGA : -0.300948E-01 -0.167599E-01 -0.157723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.588469E-04 -0.815334E-04 -0.417596E-02 + atom # 446 + Hellmann-Feynman : 0.997574E-01 -0.580708E-01 -0.142920E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147261E-02 0.746563E-03 0.893142E-02 + Hartree pot. SCF incomplete : -0.192200E-06 -0.309669E-06 -0.118719E-05 + Pulay + GGA : -0.102106E+00 0.588468E-01 0.143669E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.876568E-03 0.152219E-02 0.838206E-01 + atom # 447 + Hellmann-Feynman : 0.144668E+00 -0.835680E-01 0.212422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271288E-03 0.155240E-03 0.170714E-02 + Hartree pot. SCF incomplete : -0.276985E-06 0.161670E-06 -0.136243E-05 + Pulay + GGA : -0.144653E+00 0.835939E-01 -0.223653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.257206E-03 0.181256E-03 -0.952505E-02 + atom # 448 + Hellmann-Feynman : 0.153088E+00 -0.203831E+00 -0.199881E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168284E-02 0.319375E-03 -0.844817E-02 + Hartree pot. SCF incomplete : -0.483582E-07 -0.511941E-06 0.144511E-05 + Pulay + GGA : -0.156583E+00 0.205136E+00 0.205749E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.181220E-02 0.162306E-02 0.502360E-01 + atom # 449 + Hellmann-Feynman : 0.512848E-01 0.297871E-01 0.200324E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127538E-03 0.548389E-04 0.540000E-02 + Hartree pot. SCF incomplete : 0.314638E-06 -0.611503E-07 -0.798155E-07 + Pulay + GGA : -0.492275E-01 -0.286021E-01 -0.200882E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.218520E-02 0.123976E-02 -0.182535E-03 + atom # 450 + Hellmann-Feynman : -0.903762E-01 0.140790E+00 0.142316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212010E-03 -0.333530E-03 -0.273434E-02 + Hartree pot. SCF incomplete : -0.259199E-06 0.302133E-06 0.827693E-06 + Pulay + GGA : 0.868388E-01 -0.136435E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.332574E-02 0.402225E-02 -0.734680E-01 + atom # 451 + Hellmann-Feynman : 0.589994E-01 0.340968E-01 -0.145554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.750860E-05 0.514510E-05 0.461262E-04 + Hartree pot. SCF incomplete : -0.283693E-06 -0.160200E-05 -0.160624E-05 + Pulay + GGA : -0.592255E-01 -0.342257E-01 0.144775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.218922E-03 -0.125336E-03 -0.734080E-03 + atom # 452 + Hellmann-Feynman : 0.535493E-02 0.532533E-01 -0.240480E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197556E-04 -0.854211E-06 -0.141503E-02 + Hartree pot. SCF incomplete : 0.309814E-06 -0.400397E-07 -0.147407E-05 + Pulay + GGA : -0.557470E-02 -0.506024E-01 0.211193E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.199705E-03 0.265005E-02 -0.307040E-01 + atom # 453 + Hellmann-Feynman : 0.272571E-01 0.119316E-01 -0.671126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237608E-05 0.340485E-05 -0.277276E-03 + Hartree pot. SCF incomplete : -0.146648E-06 0.953438E-06 0.186178E-05 + Pulay + GGA : -0.261031E-01 -0.114932E-01 0.655595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.115143E-02 0.442695E-03 -0.158059E-01 + atom # 454 + Hellmann-Feynman : 0.547090E-01 0.316248E-01 0.408882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121663E-04 0.721648E-05 0.483705E-04 + Hartree pot. SCF incomplete : -0.106250E-05 0.181549E-06 0.315321E-06 + Pulay + GGA : -0.547650E-01 -0.316493E-01 -0.410188E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.448410E-04 -0.171278E-04 -0.125749E-02 + atom # 455 + Hellmann-Feynman : 0.366385E-01 0.269391E-01 0.462868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173386E-04 0.214275E-05 0.193365E-03 + Hartree pot. SCF incomplete : 0.623844E-06 -0.116364E-06 -0.583396E-06 + Pulay + GGA : -0.367803E-01 -0.269612E-01 -0.463921E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.123819E-03 -0.201158E-04 -0.859709E-03 + atom # 456 + Hellmann-Feynman : 0.603533E-01 -0.356174E-01 -0.413728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462319E-05 -0.200612E-05 -0.117570E-03 + Hartree pot. SCF incomplete : 0.180069E-05 -0.158965E-05 0.121476E-05 + Pulay + GGA : -0.605698E-01 0.356463E-01 0.411965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.210094E-03 0.253076E-04 -0.187941E-02 + atom # 457 + Hellmann-Feynman : 0.132245E-02 0.759075E-03 0.586272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270906E-05 0.687183E-06 0.373736E-03 + Hartree pot. SCF incomplete : -0.330052E-06 0.499101E-07 0.112277E-05 + Pulay + GGA : -0.137073E-02 -0.743231E-03 -0.591879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.458994E-04 0.165810E-04 -0.523271E-02 + atom # 458 + Hellmann-Feynman : 0.208872E-01 0.226879E-01 -0.414930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.789742E-05 -0.921296E-05 -0.242960E-03 + Hartree pot. SCF incomplete : 0.130718E-06 0.445050E-07 0.172940E-05 + Pulay + GGA : -0.208627E-01 -0.227417E-01 0.412666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.166778E-04 -0.629536E-04 -0.250600E-02 + atom # 459 + Hellmann-Feynman : 0.326905E-01 -0.159078E-01 0.182756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980362E-05 0.139027E-04 -0.187943E-03 + Hartree pot. SCF incomplete : -0.389416E-06 0.162448E-06 -0.321541E-06 + Pulay + GGA : -0.327564E-01 0.158808E-01 -0.186458E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.565280E-04 -0.128787E-04 -0.388981E-02 + atom # 460 + Hellmann-Feynman : 0.119618E+00 0.690105E-01 -0.143132E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278668E-03 0.199461E-03 0.590393E-02 + Hartree pot. SCF incomplete : -0.280295E-06 0.249977E-07 -0.114550E-05 + Pulay + GGA : -0.119695E+00 -0.690135E-01 0.143920E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.202143E-03 0.196475E-03 0.847279E-01 + atom # 461 + Hellmann-Feynman : 0.698083E-01 -0.341991E-01 0.238466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.623402E-06 -0.458711E-04 0.205213E-02 + Hartree pot. SCF incomplete : 0.197036E-06 0.279244E-06 -0.302606E-06 + Pulay + GGA : -0.696874E-01 0.342644E-01 -0.248150E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.120425E-03 0.196813E-04 -0.763300E-02 + atom # 462 + Hellmann-Feynman : 0.768354E-02 0.238771E-01 -0.190652E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714935E-03 0.318127E-03 -0.658212E-02 + Hartree pot. SCF incomplete : -0.132872E-06 0.464524E-06 0.140534E-05 + Pulay + GGA : -0.810796E-02 -0.240152E-01 0.196694E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.290389E-03 0.180474E-03 0.538367E-01 + atom # 463 + Hellmann-Feynman : 0.605169E-01 -0.592199E-01 0.191176E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.695410E-04 0.354661E-03 0.524565E-02 + Hartree pot. SCF incomplete : -0.282519E-06 0.414497E-06 -0.119874E-05 + Pulay + GGA : -0.587405E-01 0.559816E-01 -0.192192E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.184572E-02 -0.288322E-02 -0.492187E-02 + atom # 464 + Hellmann-Feynman : 0.766258E-01 -0.148462E+00 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147384E-03 0.288809E-03 -0.273429E-02 + Hartree pot. SCF incomplete : 0.553412E-07 -0.355567E-06 0.148668E-05 + Pulay + GGA : -0.746228E-01 0.143218E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.185563E-02 -0.495571E-02 -0.734615E-01 + atom # 465 + Hellmann-Feynman : 0.664697E-01 0.368614E-01 -0.159096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849382E-05 -0.461790E-05 0.310935E-04 + Hartree pot. SCF incomplete : 0.693310E-06 0.100931E-05 -0.326442E-05 + Pulay + GGA : -0.665012E-01 -0.369900E-01 0.158322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.393373E-04 -0.132272E-03 -0.745839E-03 + atom # 466 + Hellmann-Feynman : 0.487653E-01 -0.219165E-01 -0.240556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921516E-05 0.174873E-04 -0.141491E-02 + Hartree pot. SCF incomplete : 0.203875E-06 0.388915E-06 -0.267163E-07 + Pulay + GGA : -0.465434E-01 0.203392E-01 0.211265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.223125E-02 -0.155950E-02 -0.307059E-01 + atom # 467 + Hellmann-Feynman : 0.239627E-01 0.176199E-01 -0.671170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178483E-05 -0.353793E-05 -0.277186E-03 + Hartree pot. SCF incomplete : 0.370227E-06 0.193639E-06 -0.619590E-06 + Pulay + GGA : -0.229766E-01 -0.168879E-01 0.655642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.988232E-03 0.728704E-03 -0.158060E-01 + atom # 468 + Hellmann-Feynman : 0.544366E-01 0.219749E-01 0.427452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.728034E-05 0.478083E-05 0.115048E-03 + Hartree pot. SCF incomplete : -0.811290E-06 0.317293E-07 -0.755617E-06 + Pulay + GGA : -0.543964E-01 -0.221970E-01 -0.429304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.320728E-04 -0.217228E-03 -0.173688E-02 + atom # 469 + Hellmann-Feynman : 0.416379E-01 0.182986E-01 0.462880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101992E-04 0.148682E-04 0.193500E-03 + Hartree pot. SCF incomplete : -0.308683E-05 -0.101212E-05 0.600729E-06 + Pulay + GGA : -0.417288E-01 -0.184054E-01 -0.463931E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.837995E-04 -0.929709E-04 -0.856789E-03 + atom # 470 + Hellmann-Feynman : -0.738700E-03 0.701268E-01 -0.413762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747578E-06 0.541431E-05 -0.116591E-03 + Hartree pot. SCF incomplete : -0.191255E-06 -0.669402E-07 0.290998E-06 + Pulay + GGA : 0.651422E-03 -0.703210E-01 0.412001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.867215E-04 -0.188899E-03 -0.187722E-02 + atom # 471 + Hellmann-Feynman : -0.216581E-01 0.729507E-01 0.765483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256961E-04 -0.235060E-04 0.212306E-03 + Hartree pot. SCF incomplete : -0.130449E-06 -0.283662E-06 0.674611E-06 + Pulay + GGA : 0.215545E-01 -0.729395E-01 -0.771350E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.780228E-04 -0.126038E-04 -0.565478E-02 + atom # 472 + Hellmann-Feynman : 0.300805E-01 0.682931E-02 -0.414872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106096E-04 -0.280726E-05 -0.242863E-03 + Hartree pot. SCF incomplete : 0.130522E-06 0.265467E-07 0.325690E-06 + Pulay + GGA : -0.301252E-01 -0.674915E-02 0.412622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.551730E-04 0.773805E-04 -0.249223E-02 + atom # 473 + Hellmann-Feynman : 0.247113E-02 0.363507E-01 0.182751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185064E-04 0.492544E-06 -0.187837E-03 + Hartree pot. SCF incomplete : 0.288579E-07 -0.337770E-06 0.398217E-06 + Pulay + GGA : -0.255800E-02 -0.363374E-01 -0.186437E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.683307E-04 0.134227E-04 -0.387371E-02 + atom # 474 + Hellmann-Feynman : -0.514401E-03 0.115743E+00 -0.142922E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136415E-02 0.988023E-03 0.895910E-02 + Hartree pot. SCF incomplete : -0.290172E-06 0.188367E-06 -0.137578E-05 + Pulay + GGA : -0.372971E-04 -0.118162E+00 0.143671E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.812163E-03 -0.143130E-02 0.838078E-01 + atom # 475 + Hellmann-Feynman : 0.533815E-02 0.774612E-01 0.238543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406239E-04 0.204067E-04 0.205110E-02 + Hartree pot. SCF incomplete : 0.494507E-06 -0.276351E-07 -0.312576E-06 + Pulay + GGA : -0.522664E-02 -0.773169E-01 -0.248240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.713823E-04 0.164706E-03 -0.764663E-02 + atom # 476 + Hellmann-Feynman : 0.246733E-01 -0.560965E-02 -0.190660E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617678E-03 0.476559E-03 -0.657724E-02 + Hartree pot. SCF incomplete : 0.350345E-06 -0.335099E-06 0.158946E-05 + Pulay + GGA : -0.249726E-01 0.529692E-02 0.196700E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.318727E-03 0.163498E-03 0.538219E-01 + atom # 477 + Hellmann-Feynman : 0.232273E-05 -0.166220E+00 0.195691E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552653E-08 0.352537E-03 0.485341E-02 + Hartree pot. SCF incomplete : -0.586230E-07 0.190391E-06 -0.159178E-05 + Pulay + GGA : -0.193086E-05 0.158971E+00 -0.196817E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.338775E-06 -0.689651E-02 -0.640385E-02 + atom # 478 + Hellmann-Feynman : 0.997939E-01 -0.126029E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218883E-03 0.649918E-03 -0.122596E-02 + Hartree pot. SCF incomplete : -0.155434E-06 -0.170299E-06 0.240765E-05 + Pulay + GGA : -0.958491E-01 0.120316E+00 -0.145249E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.372573E-02 -0.506383E-02 -0.623347E-01 + atom # 479 + Hellmann-Feynman : 0.176448E-04 0.204155E-01 -0.430453E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387310E-08 -0.309863E-04 0.250196E-04 + Hartree pot. SCF incomplete : -0.792840E-06 0.301615E-05 -0.367200E-05 + Pulay + GGA : -0.158059E-04 -0.205245E-01 0.420712E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.104219E-05 -0.136888E-03 -0.952694E-03 + atom # 480 + Hellmann-Feynman : -0.719837E-05 -0.131699E-01 -0.156720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288019E-08 -0.302428E-04 -0.142999E-02 + Hartree pot. SCF incomplete : 0.227458E-06 0.757124E-07 -0.127765E-05 + Pulay + GGA : 0.668250E-05 0.125713E-01 0.130397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.285525E-06 -0.628741E-03 -0.277544E-01 + atom # 481 + Hellmann-Feynman : 0.426371E-01 -0.413351E-01 -0.679412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289104E-05 -0.290837E-04 -0.282456E-03 + Hartree pot. SCF incomplete : -0.693669E-06 -0.410381E-06 0.230003E-05 + Pulay + GGA : -0.410886E-01 0.401364E-01 0.661601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.155076E-02 -0.122821E-02 -0.180915E-01 + atom # 482 + Hellmann-Feynman : -0.532355E-05 0.984054E-01 0.509082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.851790E-08 -0.883086E-05 0.127379E-03 + Hartree pot. SCF incomplete : 0.123974E-06 -0.138125E-05 -0.245442E-05 + Pulay + GGA : 0.498848E-05 -0.986721E-01 -0.511870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.219615E-06 -0.276887E-03 -0.266257E-02 + atom # 483 + Hellmann-Feynman : -0.731411E-05 0.388013E-01 0.501597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142766E-07 0.144321E-04 0.202448E-03 + Hartree pot. SCF incomplete : -0.507907E-06 0.380792E-05 -0.194823E-07 + Pulay + GGA : 0.872781E-05 -0.389795E-01 -0.502888E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.891513E-06 -0.159882E-03 -0.108904E-02 + atom # 484 + Hellmann-Feynman : 0.569286E-01 0.497727E-01 -0.488433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113783E-04 0.268741E-05 -0.114175E-03 + Hartree pot. SCF incomplete : 0.844057E-07 0.294721E-05 0.192611E-05 + Pulay + GGA : -0.568330E-01 -0.500687E-01 0.486221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.843170E-04 -0.290345E-03 -0.232372E-02 + atom # 485 + Hellmann-Feynman : -0.459151E-05 -0.531401E-01 0.820186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160769E-07 0.324529E-04 0.294661E-03 + Hartree pot. SCF incomplete : -0.524079E-07 -0.677706E-06 0.156731E-05 + Pulay + GGA : 0.148873E-05 0.540035E-01 -0.824616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.313911E-05 0.895107E-03 -0.413388E-02 + atom # 486 + Hellmann-Feynman : -0.179611E-04 -0.188434E-01 -0.493453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128012E-07 -0.884443E-05 -0.215269E-03 + Hartree pot. SCF incomplete : 0.300604E-06 0.378717E-07 0.644541E-06 + Pulay + GGA : 0.169330E-04 0.186926E-01 0.490486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.740344E-06 -0.159587E-03 -0.318129E-02 + atom # 487 + Hellmann-Feynman : 0.295623E-01 0.178785E-01 0.153620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533559E-05 -0.227389E-05 -0.166154E-03 + Hartree pot. SCF incomplete : -0.964840E-07 -0.334803E-06 0.622572E-07 + Pulay + GGA : -0.296461E-01 -0.177676E-01 -0.157594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.785899E-04 0.108339E-03 -0.414024E-02 + atom # 488 + Hellmann-Feynman : -0.414575E-03 0.115472E+01 -0.137525E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410207E-05 0.571864E-02 0.608206E-02 + Hartree pot. SCF incomplete : -0.883793E-07 -0.195826E-05 -0.263340E-05 + Pulay + GGA : 0.482692E-03 -0.117973E+01 0.138171E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.639269E-04 -0.192974E-01 0.707063E-01 + atom # 489 + Hellmann-Feynman : 0.199122E-04 0.167180E+00 0.212567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162529E-07 -0.309360E-03 0.171192E-02 + Hartree pot. SCF incomplete : 0.173117E-06 -0.902168E-07 -0.544770E-06 + Pulay + GGA : -0.237707E-04 -0.167063E+00 -0.223834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.370165E-05 -0.192222E-03 -0.955551E-02 + atom # 490 + Hellmann-Feynman : -0.996365E-01 0.234184E+00 -0.199863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113666E-02 0.132819E-02 -0.848257E-02 + Hartree pot. SCF incomplete : -0.311172E-06 -0.189458E-07 0.155194E-05 + Pulay + GGA : 0.989793E-01 -0.237860E+00 0.205725E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.479121E-03 -0.234763E-02 0.501308E-01 + atom # 491 + Hellmann-Feynman : -0.108770E+00 -0.626185E-01 0.197302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103989E-03 0.410507E-04 0.458779E-02 + Hartree pot. SCF incomplete : 0.581976E-06 -0.203365E-06 -0.224797E-05 + Pulay + GGA : 0.106219E+00 0.611426E-01 -0.198386E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.244635E-02 -0.143507E-02 -0.625086E-02 + atom # 492 + Hellmann-Feynman : -0.208793E-04 -0.980379E-01 0.146431E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605214E-08 0.503902E-03 0.582662E-03 + Hartree pot. SCF incomplete : -0.211254E-07 -0.138225E-06 0.370572E-05 + Pulay + GGA : 0.202413E-04 0.937225E-01 -0.146996E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.653076E-06 -0.381158E-02 -0.559616E-01 + atom # 493 + Hellmann-Feynman : -0.140617E+00 -0.811941E-01 -0.592943E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.350716E-04 -0.195885E-04 -0.809571E-05 + Hartree pot. SCF incomplete : -0.181933E-06 -0.147589E-05 -0.304300E-05 + Pulay + GGA : 0.140598E+00 0.811844E-01 0.498777E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.543359E-04 -0.307545E-04 -0.952801E-03 + atom # 494 + Hellmann-Feynman : -0.147352E-01 -0.754785E-01 -0.183526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141426E-04 -0.144171E-04 -0.144349E-02 + Hartree pot. SCF incomplete : -0.916461E-07 0.367034E-06 -0.574649E-06 + Pulay + GGA : 0.133333E-01 0.722295E-01 0.152595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.141616E-02 -0.326297E-02 -0.323753E-01 + atom # 495 + Hellmann-Feynman : -0.159085E-05 -0.921068E-01 -0.735526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.655856E-08 0.132472E-06 -0.295304E-03 + Hartree pot. SCF incomplete : -0.905462E-06 -0.274680E-06 -0.192951E-06 + Pulay + GGA : 0.245563E-05 0.886394E-01 0.713233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.472372E-07 -0.346757E-02 -0.225890E-01 + atom # 496 + Hellmann-Feynman : -0.116166E-01 -0.670384E-02 0.533173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116227E-04 -0.606839E-05 0.118524E-03 + Hartree pot. SCF incomplete : 0.468556E-08 0.588506E-06 -0.725124E-06 + Pulay + GGA : 0.114875E-01 0.663225E-02 -0.536395E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.140743E-03 -0.770750E-04 -0.310457E-02 + atom # 497 + Hellmann-Feynman : -0.317185E-02 -0.334029E-01 0.486136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307459E-05 -0.748903E-06 0.211513E-03 + Hartree pot. SCF incomplete : 0.857141E-06 0.229130E-06 -0.887759E-06 + Pulay + GGA : 0.316692E-02 0.332587E-01 -0.487878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.994178E-06 -0.144687E-03 -0.153053E-02 + atom # 498 + Hellmann-Feynman : -0.560922E-06 -0.411549E-01 -0.532321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.717876E-08 -0.103865E-04 -0.139338E-03 + Hartree pot. SCF incomplete : -0.889790E-06 -0.130896E-05 -0.143407E-05 + Pulay + GGA : 0.152465E-05 0.409594E-01 0.529769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : 0.667596E-07 -0.207163E-03 -0.269305E-02 + atom # 499 + Hellmann-Feynman : -0.178238E+00 -0.102995E+00 0.689256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209901E-04 0.169000E-04 0.372473E-03 + Hartree pot. SCF incomplete : 0.179213E-06 0.113015E-06 0.970399E-06 + Pulay + GGA : 0.178808E+00 0.103272E+00 -0.693266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : 0.591771E-03 0.294504E-03 -0.363652E-02 + atom # 500 + Hellmann-Feynman : 0.143239E-01 0.608249E-01 -0.498297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118081E-04 0.309527E-04 -0.227170E-03 + Hartree pot. SCF incomplete : -0.679230E-07 0.222725E-06 0.181965E-05 + Pulay + GGA : -0.144535E-01 -0.610621E-01 0.494190E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.141400E-03 -0.206018E-03 -0.433237E-02 + atom # 501 + Hellmann-Feynman : -0.900702E-06 -0.475259E-01 0.118032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374887E-08 0.418388E-04 -0.138961E-03 + Hartree pot. SCF incomplete : 0.176032E-06 0.180814E-06 -0.274738E-06 + Pulay + GGA : -0.420685E-06 0.474366E-01 -0.122939E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.114910E-05 -0.473249E-04 -0.504572E-02 + atom # 502 + Hellmann-Feynman : 0.449203E+01 0.259304E+01 -0.512734E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109279E-01 -0.628189E-02 0.164295E-01 + Hartree pot. SCF incomplete : 0.261954E-06 -0.628217E-07 -0.280098E-05 + Pulay + GGA : -0.446996E+01 -0.258017E+01 0.523424E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.111369E-01 0.658546E-02 0.123323E+00 + atom # 503 + Hellmann-Feynman : -0.198138E+00 -0.203769E+00 0.281267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164693E-03 0.605036E-04 0.208589E-02 + Hartree pot. SCF incomplete : -0.523039E-07 0.403649E-07 -0.534588E-06 + Pulay + GGA : 0.200729E+00 0.206023E+00 -0.285240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.242586E-02 0.231432E-02 -0.188760E-02 + atom # 504 + Hellmann-Feynman : 0.107169E-03 0.109665E+00 -0.243828E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264883E-06 0.493322E-03 -0.136610E-01 + Hartree pot. SCF incomplete : -0.765514E-07 0.380659E-06 0.226376E-05 + Pulay + GGA : -0.744206E-04 -0.112416E+00 0.250511E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.324066E-04 -0.225737E-02 0.531663E-01 + atom # 505 + Hellmann-Feynman : -0.128943E-03 -0.875569E-03 -0.645408E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849731E-07 0.672914E-04 0.180442E-01 + Hartree pot. SCF incomplete : -0.616572E-07 0.279667E-07 0.247959E-04 + Pulay + GGA : 0.151390E-03 0.831742E-03 0.638736E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.223003E-04 0.234918E-04 -0.486475E-01 + atom # 506 + Hellmann-Feynman : -0.978029E-04 -0.186295E-03 0.992277E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.532715E-05 0.140599E-04 -0.535173E+00 + Hartree pot. SCF incomplete : 0.196962E-07 -0.114452E-07 -0.369706E-05 + Pulay + GGA : 0.893824E-04 0.180149E-03 -0.939038E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.307369E-05 0.790211E-05 -0.278589E-02 + atom # 507 + Hellmann-Feynman : -0.433311E-05 0.102460E-03 0.153531E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245964E-05 -0.280697E-04 -0.391507E-01 + Hartree pot. SCF incomplete : -0.202079E-08 0.405497E-08 0.966829E-05 + Pulay + GGA : 0.688179E-05 0.357035E-04 -0.135024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.500630E-05 0.110098E-03 0.145930E+00 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.6636E-06 + | Change of sum of eigenvalues : 0.1726E-02 eV + | Change of total energy : 0.9503E-08 eV + | Change of forces : 0.2542E-06 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.813248 -8947.46372 + 2 2.00000 -328.804597 -8947.22831 + 3 2.00000 -328.804597 -8947.22831 + 4 2.00000 -328.804597 -8947.22831 + 5 2.00000 -328.804545 -8947.22689 + 6 2.00000 -328.804545 -8947.22689 + 7 2.00000 -328.804545 -8947.22689 + 8 2.00000 -328.804540 -8947.22676 + 9 2.00000 -328.804540 -8947.22676 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37 2.00000 -328.804470 -8947.22486 + 38 2.00000 -328.804457 -8947.22451 + 39 2.00000 -328.804457 -8947.22451 + 40 2.00000 -328.804457 -8947.22451 + 41 2.00000 -328.804457 -8947.22451 + 42 2.00000 -328.804457 -8947.22451 + 43 2.00000 -328.804457 -8947.22451 + 44 2.00000 -328.804445 -8947.22419 + 45 2.00000 -328.804445 -8947.22419 + 46 2.00000 -328.804445 -8947.22419 + 47 2.00000 -328.804444 -8947.22416 + 48 2.00000 -328.804444 -8947.22416 + 49 2.00000 -328.804444 -8947.22416 + 50 2.00000 -328.804444 -8947.22416 + 51 2.00000 -328.804444 -8947.22416 + 52 2.00000 -328.804444 -8947.22416 + 53 2.00000 -328.804435 -8947.22390 + 54 2.00000 -328.804435 -8947.22390 + 55 2.00000 -328.804435 -8947.22390 + 56 2.00000 -328.804434 -8947.22389 + 57 2.00000 -328.804434 -8947.22389 + 58 2.00000 -328.804434 -8947.22389 + 59 2.00000 -328.804432 -8947.22383 + 60 2.00000 -328.804432 -8947.22383 + 61 2.00000 -328.804432 -8947.22383 + 62 2.00000 -328.804432 -8947.22383 + 63 2.00000 -328.804432 -8947.22383 + 64 2.00000 -328.804432 -8947.22383 + 65 2.00000 -328.804431 -8947.22380 + 66 2.00000 -328.804431 -8947.22380 + 67 2.00000 -328.804431 -8947.22379 + 68 2.00000 -328.804430 -8947.22377 + 69 2.00000 -328.804430 -8947.22377 + 70 2.00000 -328.804430 -8947.22377 + 71 2.00000 -328.804430 -8947.22377 + 72 2.00000 -328.804430 -8947.22377 + 73 2.00000 -328.804430 -8947.22377 + 74 2.00000 -328.804430 -8947.22377 + 75 2.00000 -328.804430 -8947.22377 + 76 2.00000 -328.804430 -8947.22377 + 77 2.00000 -328.804405 -8947.22308 + 78 2.00000 -328.804405 -8947.22308 + 79 2.00000 -328.804405 -8947.22308 + 80 2.00000 -328.804403 -8947.22303 + 81 2.00000 -328.804403 -8947.22303 + 82 2.00000 -328.804403 -8947.22303 + 83 2.00000 -328.804391 -8947.22271 + 84 2.00000 -328.804391 -8947.22270 + 85 2.00000 -328.804391 -8947.22270 + 86 2.00000 -328.804387 -8947.22260 + 87 2.00000 -328.804387 -8947.22260 + 88 2.00000 -328.804387 -8947.22259 + 89 2.00000 -328.804387 -8947.22259 + 90 2.00000 -328.804386 -8947.22259 + 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10096 0.00000 0.936955 25.49583 + 10097 0.00000 0.938270 25.53162 + 10098 0.00000 0.938808 25.54626 + 10099 0.00000 0.938809 25.54629 + 10100 0.00000 0.938848 25.54735 + 10101 0.00000 0.938848 25.54737 + 10102 0.00000 0.938872 25.54802 + 10103 0.00000 0.939305 25.55978 + 10104 0.00000 0.939307 25.55984 + 10105 0.00000 0.939314 25.56005 + 10106 0.00000 0.939406 25.56254 + 10107 0.00000 0.939408 25.56258 + 10108 0.00000 0.939544 25.56628 + 10109 0.00000 0.939545 25.56632 + 10110 0.00000 0.939584 25.56739 + 10111 0.00000 0.939744 25.57174 + 10112 0.00000 0.939746 25.57180 + 10113 0.00000 0.939762 25.57222 + 10114 0.00000 0.939916 25.57641 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327352 eV (relative to internal zero) + | Occupation number: 1.99955933 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97587605 eV (relative to internal zero) + | Occupation number: 0.71874104 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02739747 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02740128 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97842264 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33278844 eV + | Potential vacuum level, "lower" slab surface: -0.18343255 eV + | Work function ("upper" slab surface) : 4.64563420 eV + | Work function ("lower" slab surface) : 4.79499009 eV + | VBM (reference: upper vacuum level) : 4.67048509 eV + | CBM (reference: upper vacuum level) : 4.64308761 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 84 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 554.227 s 554.272 s + | Charge density & force component update : 450.188 s 450.214 s + | Density mixing : 0.068 s 0.022 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 26.582 s 26.583 s + | Hartree pot. SCF incomplete forces : 18.158 s 18.159 s + | Integration : 24.860 s 24.862 s + | Solution of K.-S. eqns. : 34.159 s 34.162 s + | Total energy evaluation : 0.004 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.964 MB (on task 439) + | Maximum: 128.643 MB (on task 384) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 93.829 MB (my_density_matrix on task 506) + | Average: 59.536 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.144 s + | Time get_set_sparse_local_matrix_scalapack: 1.299311 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.248 s + | Time get_set_sparse_local_matrix_scalapack: 1.459860 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7399714867081570 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488703.88949249 Ha -13298309.44362566 eV + | XC energy correction : -34227.79187189 Ha -931385.60521210 eV + | XC potential correction : 44477.66441063 Ha 1210298.82793967 eV + | Free-atom electrostatic energy: -362306.04332345 Ha -9858849.05154811 eV + | Hartree energy correction : 951.43223518 Ha 25889.78837713 eV + | vdW energy correction : -5.73997149 Ha -156.19257114 eV + | Entropy correction : -0.00017075 Ha -0.00464638 eV + | --------------------------- + | Total energy : -839814.36801351 Ha -22852511.67664020 eV + | Total energy, T -> 0 : -839814.36818426 Ha -22852511.68128658 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36835502 Ha -22852511.68593297 eV + + Derived energy quantities: + | Kinetic energy : 852309.86449835 Ha 23192531.43600760 eV + | Electrostatic energy : -1657890.70066849 Ha -45113501.31486457 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279500 Ha -2.25296658 eV + | Sum of eigenvalues per atom : -26229.40718664 eV + | Total energy (T->0) per atom : -45073.98753705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98754622 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.300338E-05 0.125712E+00 0.197307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147527E-07 -0.138880E-03 0.458760E-02 + Hartree pot. SCF incomplete : 0.476248E-06 -0.396153E-06 -0.226464E-05 + Pulay + GGA : 0.343041E-05 -0.122770E+00 -0.198390E+01 + Van der Waals : 0.389438E-04 -0.512567E-04 0.584502E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.398323E-04 0.275080E-02 0.522029E-01 + atom # 2 + Hellmann-Feynman : 0.849421E-01 0.491528E-01 0.146432E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471851E-03 -0.313232E-03 0.583027E-03 + Hartree pot. SCF incomplete : 0.112928E-06 0.966919E-07 0.370535E-05 + Pulay + GGA : -0.812111E-01 -0.469982E-01 -0.146998E+02 + Van der Waals : -0.639756E-05 0.400702E-04 0.885848E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.325283E-02 0.188149E-02 0.326298E-01 + atom # 3 + Hellmann-Feynman : -0.191071E-04 0.162358E+00 -0.592659E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.668531E-08 0.411422E-04 -0.805895E-05 + Hartree pot. SCF incomplete : 0.117227E-05 0.908908E-06 -0.303836E-05 + Pulay + GGA : 0.185227E-04 -0.162337E+00 0.498288E-02 + Van der Waals : -0.284344E-06 -0.131599E-03 0.717888E-04 + ---------------------------------------------------------------- + Total forces( 3) : 0.296822E-06 -0.686626E-04 -0.883016E-03 + atom # 4 + Hellmann-Feynman : -0.122615E-04 -0.942107E-05 -0.170416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183207E-08 -0.181342E-06 -0.142824E-02 + Hartree pot. SCF incomplete : -0.222842E-06 0.125720E-06 0.283242E-06 + Pulay + GGA : 0.119693E-04 -0.339039E-04 0.143768E+00 + Van der Waals : -0.109399E-06 -0.544760E-06 -0.345145E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.622597E-06 -0.439253E-04 -0.315272E-01 + atom # 5 + Hellmann-Feynman : 0.797745E-01 0.459712E-01 -0.735496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.562199E-07 -0.480840E-07 -0.295626E-03 + Hartree pot. SCF incomplete : -0.212240E-06 0.906591E-06 -0.189756E-06 + Pulay + GGA : -0.767968E-01 -0.442869E-01 0.713205E+00 + Van der Waals : 0.145926E-04 0.812781E-05 -0.273006E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.299200E-02 0.169330E-02 -0.228605E-01 + atom # 6 + Hellmann-Feynman : -0.426858E-05 0.133744E-01 0.533103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134415E-07 0.138652E-04 0.118069E-03 + Hartree pot. SCF incomplete : -0.500098E-06 -0.304975E-06 -0.719993E-06 + Pulay + GGA : 0.504362E-05 -0.132215E-01 -0.536322E+00 + Van der Waals : -0.119117E-06 -0.276908E-04 -0.382020E-03 + ---------------------------------------------------------------- + Total forces( 6) : 0.142388E-06 0.138787E-03 -0.348423E-02 + atom # 7 + Hellmann-Feynman : -0.180246E-04 -0.610713E-04 0.554019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112843E-07 0.496380E-06 0.248805E-03 + Hartree pot. SCF incomplete : 0.477609E-06 -0.295031E-06 -0.973670E-06 + Pulay + GGA : 0.188613E-04 0.594990E-04 -0.555748E+00 + Van der Waals : -0.127617E-06 0.249126E-05 -0.214789E-03 + ---------------------------------------------------------------- + Total forces( 7) : 0.117543E-05 0.112033E-05 -0.169555E-02 + atom # 8 + Hellmann-Feynman : 0.357371E-01 0.205517E-01 -0.532291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.962226E-05 0.569226E-05 -0.139703E-03 + Hartree pot. SCF incomplete : 0.717031E-06 0.145750E-05 -0.145337E-05 + Pulay + GGA : -0.355677E-01 -0.204558E-01 0.529740E+00 + Van der Waals : -0.382546E-04 -0.190693E-04 0.482266E-03 + ---------------------------------------------------------------- + Total forces( 8) : 0.141478E-03 0.839683E-04 -0.220986E-02 + atom # 9 + Hellmann-Feynman : -0.155620E-04 0.205522E+00 0.689326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572042E-09 -0.238357E-04 0.370644E-03 + Hartree pot. SCF incomplete : -0.491817E-08 -0.210619E-06 0.969614E-06 + Pulay + GGA : 0.147704E-04 -0.206126E+00 -0.693343E+00 + Van der Waals : -0.474976E-06 -0.268532E-03 0.328183E-03 + ---------------------------------------------------------------- + Total forces( 9) : -0.127207E-05 -0.897240E-03 -0.331744E-02 + atom # 10 + Hellmann-Feynman : -0.363130E-05 -0.473639E-04 -0.420768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202410E-08 0.954937E-07 -0.233549E-03 + Hartree pot. SCF incomplete : 0.143752E-06 -0.772282E-07 0.101955E-05 + Pulay + GGA : 0.293889E-05 0.538440E-04 0.416113E+00 + Van der Waals : 0.400965E-08 0.617404E-05 0.202364E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.542629E-06 0.126724E-04 -0.468509E-02 + atom # 11 + Hellmann-Feynman : 0.412730E-01 0.237535E-01 0.118111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325780E-04 -0.198747E-04 -0.141216E-03 + Hartree pot. SCF incomplete : -0.689951E-07 -0.246939E-06 -0.275187E-06 + Pulay + GGA : -0.412318E-01 -0.237063E-01 -0.123031E+00 + Van der Waals : -0.111010E-03 -0.626511E-04 0.728874E-04 + ---------------------------------------------------------------- + Total forces( 11) : -0.102466E-03 -0.355130E-04 -0.498826E-02 + atom # 12 + Hellmann-Feynman : 0.193583E-03 -0.518670E+01 -0.512572E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265880E-05 0.126257E-01 0.164002E-01 + Hartree pot. SCF incomplete : 0.187546E-06 -0.208694E-06 -0.282478E-05 + Pulay + GGA : -0.324622E-03 0.516119E+01 0.523271E+01 + Van der Waals : 0.126014E-03 -0.204060E-03 -0.860457E-01 + ---------------------------------------------------------------- + Total forces( 12) : -0.217764E-05 -0.130947E-01 0.373381E-01 + atom # 13 + Hellmann-Feynman : -0.654987E-04 -0.387918E-03 0.632766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113634E-06 0.411996E-05 0.152537E-02 + Hartree pot. SCF incomplete : 0.177631E-06 -0.986690E-07 -0.129998E-05 + Pulay + GGA : 0.649030E-04 0.338090E-03 -0.633093E+00 + Van der Waals : -0.363631E-06 0.624214E-04 0.236901E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.895327E-06 0.166149E-04 0.356621E-02 + atom # 14 + Hellmann-Feynman : -0.947741E-01 -0.551807E-01 -0.243739E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365846E-03 -0.197847E-03 -0.136311E-01 + Hartree pot. SCF incomplete : -0.364977E-06 -0.121872E-06 0.226754E-05 + Pulay + GGA : 0.970494E-01 0.564401E-01 0.250425E+01 + Van der Waals : -0.354771E-02 -0.198083E-02 -0.415440E-01 + ---------------------------------------------------------------- + Total forces( 14) : -0.163865E-02 -0.919364E-03 0.116923E-01 + atom # 15 + Hellmann-Feynman : -0.103142E+00 0.109683E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191841E-03 -0.248419E-03 0.489248E-02 + Hartree pot. SCF incomplete : 0.310530E-06 -0.142199E-06 -0.120465E-05 + Pulay + GGA : 0.990491E-01 -0.104680E+00 -0.199155E+01 + Van der Waals : 0.368821E-04 -0.369719E-04 0.585234E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.386419E-02 0.471824E-02 0.542884E-01 + atom # 16 + Hellmann-Feynman : -0.331400E-05 0.127576E+00 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356464E-07 -0.730757E-03 -0.952683E-03 + Hartree pot. SCF incomplete : -0.264002E-06 0.427010E-06 0.277928E-05 + Pulay + GGA : 0.302397E-05 -0.121292E+00 -0.144833E+02 + Van der Waals : -0.397413E-04 0.909912E-04 0.885370E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.402597E-04 0.564492E-02 0.275073E-01 + atom # 17 + Hellmann-Feynman : -0.729232E-01 -0.281089E-01 -0.607781E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123247E-04 0.213332E-04 0.315239E-04 + Hartree pot. SCF incomplete : -0.536946E-06 0.195649E-06 -0.212851E-05 + Pulay + GGA : 0.728671E-01 0.281622E-01 0.598374E-01 + Van der Waals : 0.354411E-04 0.139795E-04 0.184256E-04 + ---------------------------------------------------------------- + Total forces( 17) : -0.889274E-05 0.888052E-04 -0.892865E-03 + atom # 18 + Hellmann-Feynman : -0.579990E-01 0.504741E-01 -0.183618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531540E-05 0.191878E-04 -0.144363E-02 + Hartree pot. SCF incomplete : -0.387102E-07 -0.246572E-06 0.639372E-06 + Pulay + GGA : 0.559231E-01 -0.477001E-01 0.152682E+00 + Van der Waals : -0.609463E-06 0.436035E-05 -0.345478E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.208187E-02 0.279733E-02 -0.358336E-01 + atom # 19 + Hellmann-Feynman : -0.621022E-05 0.342934E-02 -0.675380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896907E-09 0.206115E-04 -0.284277E-03 + Hartree pot. SCF incomplete : -0.346599E-06 -0.964544E-06 0.503054E-06 + Pulay + GGA : 0.620405E-05 -0.237398E-02 0.654901E+00 + Van der Waals : -0.984869E-07 0.348156E-04 -0.278361E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.452149E-06 0.110982E-02 -0.210409E-01 + atom # 20 + Hellmann-Feynman : -0.588967E-01 -0.703066E-01 0.495051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753847E-05 -0.221028E-05 0.116527E-03 + Hartree pot. SCF incomplete : -0.590862E-06 -0.200859E-06 -0.479353E-06 + Pulay + GGA : 0.587630E-01 0.705908E-01 -0.497819E+00 + Van der Waals : 0.720983E-04 0.538487E-04 -0.406281E-03 + ---------------------------------------------------------------- + Total forces( 20) : -0.546789E-04 0.335632E-03 -0.305836E-02 + atom # 21 + Hellmann-Feynman : -0.273796E-01 0.193907E-01 0.486157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.296815E-05 -0.159671E-05 0.211215E-03 + Hartree pot. SCF incomplete : -0.502962E-07 0.277312E-06 -0.796118E-06 + Pulay + GGA : 0.272578E-01 -0.193145E-01 -0.487900E+00 + Van der Waals : 0.298934E-04 -0.395604E-04 -0.186726E-03 + ---------------------------------------------------------------- + Total forces( 21) : -0.950024E-04 0.353838E-04 -0.171925E-02 + atom # 22 + Hellmann-Feynman : -0.297540E-05 -0.461650E-01 -0.510180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456745E-08 -0.956676E-05 -0.130691E-03 + Hartree pot. SCF incomplete : 0.906578E-06 -0.334637E-06 -0.118462E-05 + Pulay + GGA : 0.158995E-05 0.463468E-01 0.507560E+00 + Van der Waals : 0.926732E-07 -0.562750E-05 0.456883E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.390762E-06 0.166251E-03 -0.229455E-02 + atom # 23 + Hellmann-Feynman : 0.848695E-01 0.140348E-01 0.799929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205253E-04 -0.417839E-04 0.386225E-03 + Hartree pot. SCF incomplete : 0.826352E-07 0.102561E-06 0.194385E-05 + Pulay + GGA : -0.846207E-01 -0.153088E-01 -0.803810E+00 + Van der Waals : 0.125242E-03 -0.265377E-03 0.579091E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.394653E-03 -0.158100E-02 -0.291378E-02 + atom # 24 + Hellmann-Feynman : 0.454344E-01 -0.428138E-01 -0.498234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311708E-04 -0.485577E-05 -0.228788E-03 + Hartree pot. SCF incomplete : -0.118110E-06 0.221093E-06 0.748465E-06 + Pulay + GGA : -0.455682E-01 0.430527E-01 0.494121E+00 + Van der Waals : 0.807679E-05 -0.455499E-05 0.281900E-03 + ---------------------------------------------------------------- + Total forces( 24) : -0.946388E-04 0.229697E-03 -0.405944E-02 + atom # 25 + Hellmann-Feynman : 0.615775E-05 -0.728476E-01 0.675646E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426852E-08 -0.272922E-04 -0.151831E-03 + Hartree pot. SCF incomplete : 0.419803E-06 0.613797E-06 0.987588E-07 + Pulay + GGA : -0.718466E-05 0.731003E-01 -0.719802E-01 + Van der Waals : 0.756542E-07 0.182011E-04 0.254489E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.535715E-06 0.244136E-03 -0.431283E-02 + atom # 26 + Hellmann-Feynman : 0.150674E+00 -0.363260E+00 -0.145606E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170332E-02 -0.681125E-03 0.434309E-02 + Hartree pot. SCF incomplete : 0.257877E-06 -0.315911E-06 -0.825204E-06 + Pulay + GGA : -0.155031E+00 0.367379E+00 0.146388E+02 + Van der Waals : 0.281368E-02 -0.649709E-02 -0.829592E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.160672E-03 -0.305899E-02 -0.418357E-03 + atom # 27 + Hellmann-Feynman : -0.776688E-01 0.273030E+00 0.281675E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127132E-03 0.117961E-03 0.209183E-02 + Hartree pot. SCF incomplete : 0.105044E-06 0.162279E-06 -0.813490E-06 + Pulay + GGA : 0.784042E-01 -0.276332E+00 -0.285705E+00 + Van der Waals : 0.384883E-03 -0.682334E-03 0.303393E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.124749E-02 -0.386660E-02 0.109527E-02 + atom # 28 + Hellmann-Feynman : 0.575095E-04 -0.946009E+00 -0.121249E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158061E-05 0.497710E-03 -0.450344E-02 + Hartree pot. SCF incomplete : 0.168407E-07 0.129321E-06 0.181598E-05 + Pulay + GGA : -0.264259E-04 0.940833E+00 0.127746E+01 + Van der Waals : -0.268790E-04 -0.180368E-02 -0.533941E-01 + ---------------------------------------------------------------- + Total forces( 28) : 0.580209E-05 -0.648235E-02 0.707606E-02 + atom # 29 + Hellmann-Feynman : 0.106112E-01 0.225800E-01 0.192443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216042E-03 -0.454907E-04 0.533615E-02 + Hartree pot. SCF incomplete : -0.922399E-06 -0.552909E-06 0.823294E-06 + Pulay + GGA : -0.105929E-01 -0.220896E-01 -0.193274E+01 + Van der Waals : 0.344530E-04 -0.356946E-04 0.586014E-01 + ---------------------------------------------------------------- + Total forces( 29) : 0.267935E-03 0.408600E-03 0.556294E-01 + atom # 30 + Hellmann-Feynman : -0.290564E-01 0.144032E+00 0.143840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513534E-04 -0.752490E-03 -0.198443E-02 + Hartree pot. SCF incomplete : 0.294197E-06 -0.604009E-06 -0.288081E-06 + Pulay + GGA : 0.271945E-01 -0.138746E+00 -0.144490E+02 + Van der Waals : -0.468034E-04 0.916283E-04 0.884734E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.185708E-02 0.462450E-02 0.214349E-01 + atom # 31 + Hellmann-Feynman : 0.697646E-01 -0.230492E-01 -0.102026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829081E-05 0.495588E-05 0.523014E-04 + Hartree pot. SCF incomplete : 0.196604E-05 0.177637E-06 -0.247650E-05 + Pulay + GGA : -0.698338E-01 0.231105E-01 0.100992E+00 + Van der Waals : -0.572747E-04 0.189657E-04 -0.131472E-04 + ---------------------------------------------------------------- + Total forces( 31) : -0.116197E-03 0.854255E-04 -0.997510E-03 + atom # 32 + Hellmann-Feynman : -0.317615E-01 0.442071E-01 -0.207796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258127E-04 0.125518E-04 -0.142730E-02 + Hartree pot. SCF incomplete : 0.357665E-07 0.622504E-07 -0.644102E-06 + Pulay + GGA : 0.301849E-01 -0.432217E-01 0.178138E+00 + Van der Waals : -0.681386E-06 0.810333E-05 -0.346612E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.160301E-02 0.100612E-02 -0.345514E-01 + atom # 33 + Hellmann-Feynman : -0.891468E-02 0.747115E-01 -0.702537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226947E-05 -0.300500E-05 -0.270368E-03 + Hartree pot. SCF incomplete : -0.793853E-06 -0.325210E-06 0.130086E-05 + Pulay + GGA : 0.997849E-02 -0.731389E-01 0.683263E+00 + Van der Waals : -0.713454E-05 -0.626919E-05 -0.256480E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.105816E-02 0.156301E-02 -0.197991E-01 + atom # 34 + Hellmann-Feynman : 0.376529E-01 0.175213E-01 0.533776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359614E-06 0.192671E-04 0.836379E-04 + Hartree pot. SCF incomplete : 0.591699E-07 0.973760E-06 -0.872154E-06 + Pulay + GGA : -0.378962E-01 -0.174852E-01 -0.535824E+00 + Van der Waals : 0.862402E-04 -0.604061E-05 -0.411658E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.157289E-03 0.502429E-04 -0.237656E-02 + atom # 35 + Hellmann-Feynman : 0.126207E-01 -0.102408E-01 0.444338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260415E-05 -0.176457E-04 0.179497E-03 + Hartree pot. SCF incomplete : 0.922702E-06 -0.114434E-05 -0.897682E-06 + Pulay + GGA : -0.127050E-01 0.104681E-01 -0.445790E+00 + Van der Waals : 0.654745E-04 0.411198E-04 -0.135062E-03 + ---------------------------------------------------------------- + Total forces( 35) : -0.204984E-04 0.249555E-03 -0.140881E-02 + atom # 36 + Hellmann-Feynman : -0.481875E-01 0.452544E-01 -0.461484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138169E-05 -0.354764E-05 -0.116241E-03 + Hartree pot. SCF incomplete : -0.288209E-06 0.750313E-06 -0.113314E-05 + Pulay + GGA : 0.480864E-01 -0.450234E-01 0.459403E+00 + Van der Waals : 0.562493E-04 -0.202784E-04 0.397518E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.465435E-04 0.207977E-03 -0.180117E-02 + atom # 37 + Hellmann-Feynman : 0.691847E-01 -0.110980E+00 0.607631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210944E-04 -0.430368E-05 0.251809E-03 + Hartree pot. SCF incomplete : -0.199916E-06 0.325731E-06 0.700765E-06 + Pulay + GGA : -0.693811E-01 0.111003E+00 -0.613202E+00 + Van der Waals : 0.549641E-04 0.151862E-03 0.305816E-03 + ---------------------------------------------------------------- + Total forces( 37) : -0.120449E-03 0.171399E-03 -0.501346E-02 + atom # 38 + Hellmann-Feynman : -0.127257E-01 0.601937E-01 -0.477698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671238E-05 -0.117775E-04 -0.218010E-03 + Hartree pot. SCF incomplete : 0.240872E-06 0.131644E-06 0.159031E-05 + Pulay + GGA : 0.126628E-01 -0.599383E-01 0.474737E+00 + Van der Waals : 0.208220E-03 -0.661160E-04 0.258192E-03 + ---------------------------------------------------------------- + Total forces( 38) : 0.152305E-03 0.177638E-03 -0.291895E-02 + atom # 39 + Hellmann-Feynman : -0.108052E+00 0.519798E-01 0.119478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109596E-04 -0.376983E-05 -0.122140E-03 + Hartree pot. SCF incomplete : 0.262379E-06 -0.227412E-06 0.131531E-07 + Pulay + GGA : 0.107996E+00 -0.519302E-01 -0.122725E+00 + Van der Waals : 0.216578E-03 -0.986040E-04 0.291557E-03 + ---------------------------------------------------------------- + Total forces( 39) : 0.150637E-03 -0.530219E-04 -0.307851E-02 + atom # 40 + Hellmann-Feynman : 0.152076E-01 -0.105184E+00 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.790262E-04 -0.408013E-04 0.617678E-02 + Hartree pot. SCF incomplete : -0.344798E-06 -0.451332E-06 -0.103887E-05 + Pulay + GGA : -0.142419E-01 0.104324E+00 0.143110E+02 + Van der Waals : -0.242282E-04 0.463041E-03 -0.884704E-01 + ---------------------------------------------------------------- + Total forces( 40) : 0.862013E-03 -0.437893E-03 -0.386659E-02 + atom # 41 + Hellmann-Feynman : 0.773442E-01 -0.175358E+00 0.258442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164093E-04 0.521768E-05 0.181160E-02 + Hartree pot. SCF incomplete : 0.881179E-07 0.335333E-06 -0.124900E-05 + Pulay + GGA : -0.769547E-01 0.175122E+00 -0.268986E+00 + Van der Waals : 0.168574E-03 0.203059E-03 0.242154E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.541707E-03 -0.269844E-04 -0.631233E-02 + atom # 42 + Hellmann-Feynman : 0.273381E-01 -0.101256E+00 -0.211556E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.895208E-03 0.834674E-03 -0.692800E-02 + Hartree pot. SCF incomplete : 0.196000E-06 -0.442831E-06 0.216742E-05 + Pulay + GGA : -0.281466E-01 0.978399E-01 0.217749E+01 + Van der Waals : 0.114315E-03 0.668637E-04 -0.580631E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.201156E-03 -0.251542E-02 -0.305959E-02 + atom # 43 + Hellmann-Feynman : 0.246930E-01 -0.187689E-02 0.192452E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849673E-04 0.181534E-03 0.533610E-02 + Hartree pot. SCF incomplete : -0.973733E-06 -0.466671E-06 0.863950E-06 + Pulay + GGA : -0.242558E-01 0.164347E-02 -0.193282E+01 + Van der Waals : 0.254432E-04 -0.192101E-04 0.586025E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.546687E-03 -0.715695E-04 0.556372E-01 + atom # 44 + Hellmann-Feynman : 0.545592E-01 0.316143E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204763E-03 -0.159052E-03 -0.298440E-02 + Hartree pot. SCF incomplete : -0.781128E-06 -0.450418E-06 0.980271E-07 + Pulay + GGA : -0.527468E-01 -0.305682E-01 -0.143515E+02 + Van der Waals : -0.189135E-04 0.337889E-04 0.884361E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.158795E-02 0.920383E-03 0.179948E-01 + atom # 45 + Hellmann-Feynman : 0.149133E-01 0.719641E-01 -0.101981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809456E-05 0.580842E-05 0.522872E-04 + Hartree pot. SCF incomplete : 0.370561E-05 0.164574E-05 -0.370471E-05 + Pulay + GGA : -0.148980E-01 -0.720556E-01 0.100946E+00 + Van der Waals : -0.114981E-04 -0.586367E-04 -0.127926E-04 + ---------------------------------------------------------------- + Total forces( 45) : 0.155845E-04 -0.142668E-03 -0.998826E-03 + atom # 46 + Hellmann-Feynman : -0.317495E-01 -0.183296E-01 -0.191514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225443E-06 -0.124748E-07 -0.140964E-02 + Hartree pot. SCF incomplete : 0.717903E-07 -0.435457E-07 -0.123773E-05 + Pulay + GGA : 0.295067E-01 0.169910E-01 0.164607E+00 + Van der Waals : 0.286064E-05 0.227820E-05 -0.348024E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.223965E-02 -0.133642E-02 -0.317984E-01 + atom # 47 + Hellmann-Feynman : 0.208526E-01 0.119834E-01 -0.793908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.473209E-05 -0.275901E-05 -0.254152E-03 + Hartree pot. SCF incomplete : -0.508088E-06 -0.772736E-06 0.209570E-05 + Pulay + GGA : -0.194939E-01 -0.112314E-01 0.773488E+00 + Van der Waals : -0.169487E-04 -0.106317E-04 -0.226408E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.133651E-02 0.737841E-03 -0.208979E-01 + atom # 48 + Hellmann-Feynman : 0.339422E-01 0.238721E-01 0.533759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160556E-04 -0.883206E-05 0.840876E-04 + Hartree pot. SCF incomplete : -0.888630E-07 -0.479471E-06 -0.135997E-05 + Pulay + GGA : -0.340383E-01 -0.240930E-01 -0.535799E+00 + Van der Waals : 0.419437E-04 0.756827E-04 -0.420763E-03 + ---------------------------------------------------------------- + Total forces( 48) : -0.382687E-04 -0.154518E-03 -0.237836E-02 + atom # 49 + Hellmann-Feynman : -0.276450E-01 -0.159550E-01 0.450191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937848E-05 -0.459841E-05 0.209943E-03 + Hartree pot. SCF incomplete : -0.796141E-06 -0.271695E-06 -0.111953E-05 + Pulay + GGA : 0.276023E-01 0.159308E-01 -0.451640E+00 + Van der Waals : 0.115003E-03 0.653408E-04 -0.211944E-03 + ---------------------------------------------------------------- + Total forces( 49) : 0.621681E-04 0.363103E-04 -0.145269E-02 + atom # 50 + Hellmann-Feynman : 0.107683E+00 0.621794E-01 -0.468117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680905E-05 -0.345510E-05 -0.106965E-03 + Hartree pot. SCF incomplete : 0.163791E-05 0.656211E-06 0.364741E-06 + Pulay + GGA : -0.107752E+00 -0.622178E-01 0.466031E+00 + Van der Waals : -0.343574E-04 -0.202695E-04 0.509156E-03 + ---------------------------------------------------------------- + Total forces( 50) : -0.108701E-03 -0.614247E-04 -0.168373E-02 + atom # 51 + Hellmann-Feynman : -0.615798E-01 0.115388E+00 0.607691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760867E-05 0.205524E-04 0.251844E-03 + Hartree pot. SCF incomplete : 0.286830E-06 -0.256697E-06 0.444777E-06 + Pulay + GGA : 0.614431E-01 -0.115512E+00 -0.613264E+00 + Van der Waals : 0.191118E-03 -0.446061E-04 0.307115E-03 + ---------------------------------------------------------------- + Total forces( 51) : 0.623051E-04 -0.147783E-03 -0.501350E-02 + atom # 52 + Hellmann-Feynman : 0.400654E-01 0.231973E-01 -0.457154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159017E-04 0.871214E-05 -0.298183E-03 + Hartree pot. SCF incomplete : -0.143122E-06 -0.102318E-06 0.152002E-05 + Pulay + GGA : -0.401623E-01 -0.232284E-01 0.454633E+00 + Van der Waals : 0.140021E-03 0.643740E-04 0.181626E-03 + ---------------------------------------------------------------- + Total forces( 52) : 0.589334E-04 0.418708E-04 -0.263601E-02 + atom # 53 + Hellmann-Feynman : 0.325650E-01 0.188624E-01 0.138234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119176E-04 0.615346E-05 -0.166899E-03 + Hartree pot. SCF incomplete : 0.192034E-06 0.133826E-06 -0.538158E-06 + Pulay + GGA : -0.327928E-01 -0.189603E-01 -0.142122E+00 + Van der Waals : 0.845785E-04 0.317330E-04 -0.639518E-04 + ---------------------------------------------------------------- + Total forces( 53) : -0.131135E-03 -0.599386E-04 -0.411942E-02 + atom # 54 + Hellmann-Feynman : -0.833600E-01 0.657352E-01 -0.142323E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105154E-03 0.946849E-05 0.615699E-02 + Hartree pot. SCF incomplete : -0.356180E-06 0.470703E-07 -0.106831E-05 + Pulay + GGA : 0.830774E-01 -0.644612E-01 0.143108E+02 + Van der Waals : 0.424422E-03 -0.286818E-03 -0.884829E-01 + ---------------------------------------------------------------- + Total forces( 54) : 0.363313E-04 0.996691E-03 -0.386930E-02 + atom # 55 + Hellmann-Feynman : 0.202391E-01 0.115668E-01 0.184950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376633E-04 -0.238538E-04 0.201345E-02 + Hartree pot. SCF incomplete : 0.539145E-07 0.140169E-06 -0.503023E-06 + Pulay + GGA : -0.202146E-01 -0.114983E-01 -0.194736E+00 + Van der Waals : 0.118571E-03 0.502475E-04 0.292514E-02 + ---------------------------------------------------------------- + Total forces( 55) : 0.105504E-03 0.950718E-04 -0.484764E-02 + atom # 56 + Hellmann-Feynman : -0.396177E-01 -0.231170E-01 -0.176640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.502226E-03 0.298543E-03 -0.656476E-02 + Hartree pot. SCF incomplete : -0.234419E-07 -0.126976E-08 0.205135E-05 + Pulay + GGA : 0.390466E-01 0.227481E-01 0.182769E+01 + Van der Waals : 0.217819E-03 0.174823E-03 -0.582430E-01 + ---------------------------------------------------------------- + Total forces( 56) : 0.148882E-03 0.104434E-03 -0.351868E-02 + atom # 57 + Hellmann-Feynman : 0.432426E-01 -0.143959E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102895E-03 0.261860E-03 0.489257E-02 + Hartree pot. SCF incomplete : -0.234732E-06 0.446591E-06 -0.134356E-05 + Pulay + GGA : -0.409546E-01 0.137906E+00 -0.199156E+01 + Van der Waals : 0.265128E-04 -0.183294E-04 0.585256E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.221145E-02 -0.580858E-02 0.542894E-01 + atom # 58 + Hellmann-Feynman : 0.110158E+00 -0.969569E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590732E-03 0.359326E-03 -0.198466E-02 + Hartree pot. SCF incomplete : -0.458013E-06 0.274173E-06 0.328676E-07 + Pulay + GGA : -0.106514E+00 0.927018E-01 -0.144490E+02 + Van der Waals : 0.189870E-04 -0.185359E-04 0.884739E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.307188E-02 -0.391401E-02 0.214322E-01 + atom # 59 + Hellmann-Feynman : -0.608616E-01 -0.490979E-01 -0.607272E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241720E-04 0.112303E-05 0.315633E-04 + Hartree pot. SCF incomplete : 0.430323E-06 0.189864E-05 -0.269561E-05 + Pulay + GGA : 0.608793E-01 0.490188E-01 0.597885E-01 + Van der Waals : 0.306312E-04 0.252351E-04 0.170787E-04 + ---------------------------------------------------------------- + Total forces( 59) : 0.728985E-04 -0.508280E-04 -0.892719E-03 + atom # 60 + Hellmann-Feynman : 0.222804E-01 -0.495885E-01 -0.207889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182644E-05 -0.288554E-04 -0.142715E-02 + Hartree pot. SCF incomplete : 0.858861E-07 -0.151994E-06 -0.539550E-06 + Pulay + GGA : -0.221832E-01 0.476682E-01 0.178229E+00 + Van der Waals : 0.645414E-05 -0.373112E-05 -0.346725E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.101911E-03 -0.195302E-02 -0.345549E-01 + atom # 61 + Hellmann-Feynman : 0.602526E-01 -0.450644E-01 -0.702589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138786E-05 0.359766E-05 -0.270211E-03 + Hartree pot. SCF incomplete : -0.121598E-05 -0.522753E-06 0.192711E-05 + Pulay + GGA : -0.583311E-01 0.451522E-01 0.683312E+00 + Van der Waals : -0.930128E-05 -0.216470E-05 -0.256523E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.190959E-02 0.887943E-04 -0.198023E-01 + atom # 62 + Hellmann-Feynman : -0.903911E-01 -0.158267E-01 0.495046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195188E-05 0.874722E-05 0.117587E-03 + Hartree pot. SCF incomplete : -0.772195E-06 -0.156090E-05 -0.132764E-05 + Pulay + GGA : 0.905633E-01 0.155732E-01 -0.497812E+00 + Van der Waals : 0.870456E-04 0.397076E-04 -0.408861E-03 + ---------------------------------------------------------------- + Total forces( 62) : 0.260423E-03 -0.206637E-03 -0.305888E-02 + atom # 63 + Hellmann-Feynman : -0.262009E-02 0.160728E-01 0.444320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167926E-04 0.758951E-05 0.179708E-03 + Hartree pot. SCF incomplete : 0.878803E-07 0.249041E-06 -0.105485E-06 + Pulay + GGA : 0.277340E-02 -0.162577E-01 -0.445770E+00 + Van der Waals : 0.702259E-04 0.361734E-04 -0.136261E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.206834E-03 -0.140797E-03 -0.140730E-02 + atom # 64 + Hellmann-Feynman : 0.151095E-01 -0.643249E-01 -0.461499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352476E-05 0.762418E-06 -0.116025E-03 + Hartree pot. SCF incomplete : 0.167417E-05 0.105940E-05 -0.313493E-06 + Pulay + GGA : -0.149689E-01 0.641221E-01 0.459414E+00 + Van der Waals : 0.161570E-04 0.588882E-04 0.398963E-03 + ---------------------------------------------------------------- + Total forces( 64) : 0.154860E-03 -0.142061E-03 -0.180213E-02 + atom # 65 + Hellmann-Feynman : 0.545781E-01 0.664426E-01 0.799870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292993E-04 0.454592E-04 0.385786E-03 + Hartree pot. SCF incomplete : 0.968086E-07 -0.838986E-08 0.149826E-05 + Pulay + GGA : -0.556303E-01 -0.656191E-01 -0.803735E+00 + Van der Waals : -0.116343E-03 0.276507E-03 0.568739E-03 + ---------------------------------------------------------------- + Total forces( 65) : -0.119769E-02 0.114546E-02 -0.290899E-02 + atom # 66 + Hellmann-Feynman : 0.456855E-01 -0.410493E-01 -0.477724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.622271E-05 0.129572E-04 -0.216804E-03 + Hartree pot. SCF incomplete : -0.223322E-06 -0.156613E-07 0.105727E-05 + Pulay + GGA : -0.455076E-01 0.408793E-01 0.474780E+00 + Van der Waals : 0.550719E-04 0.214741E-03 0.237490E-03 + ---------------------------------------------------------------- + Total forces( 66) : 0.226553E-03 0.577003E-04 -0.292155E-02 + atom # 67 + Hellmann-Feynman : -0.897496E-02 -0.119558E+00 0.119439E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985391E-05 -0.576782E-05 -0.122465E-03 + Hartree pot. SCF incomplete : -0.110312E-06 0.182886E-06 -0.922143E-07 + Pulay + GGA : 0.894825E-02 0.119488E+00 -0.122682E+00 + Van der Waals : 0.564852E-04 0.256787E-03 0.289871E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.198116E-04 0.181271E-03 -0.307572E-02 + atom # 68 + Hellmann-Feynman : -0.239616E+00 0.311530E+00 -0.145595E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270368E-03 0.187516E-02 0.430785E-02 + Hartree pot. SCF incomplete : -0.261514E-06 0.614059E-06 -0.105749E-05 + Pulay + GGA : 0.240992E+00 -0.317221E+00 0.146378E+02 + Van der Waals : -0.420367E-02 0.555491E-02 -0.830157E-01 + ---------------------------------------------------------------- + Total forces( 68) : -0.255663E-02 0.174015E-02 -0.414114E-03 + atom # 69 + Hellmann-Feynman : -0.113268E+00 0.154679E+00 0.258436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.309173E-06 -0.184232E-04 0.181123E-02 + Hartree pot. SCF incomplete : 0.251911E-06 0.528656E-07 -0.956173E-06 + Pulay + GGA : 0.113182E+00 -0.154164E+00 -0.268994E+00 + Van der Waals : 0.307212E-03 0.207188E-04 0.242725E-02 + ---------------------------------------------------------------- + Total forces( 69) : 0.221688E-03 0.516870E-03 -0.632103E-02 + atom # 70 + Hellmann-Feynman : -0.738703E-01 0.739282E-01 -0.211547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115042E-02 0.387569E-03 -0.694133E-02 + Hartree pot. SCF incomplete : -0.105184E-06 0.309607E-06 0.211809E-05 + Pulay + GGA : 0.705001E-01 -0.729937E-01 0.217736E+01 + Van der Waals : 0.115338E-03 0.143036E-03 -0.580357E-01 + ---------------------------------------------------------------- + Total forces( 70) : -0.210455E-02 0.146537E-02 -0.308149E-02 + atom # 71 + Hellmann-Feynman : 0.108763E+00 -0.626182E-01 0.197303E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104012E-03 0.410472E-04 0.458782E-02 + Hartree pot. SCF incomplete : -0.297238E-06 0.174566E-06 -0.188418E-05 + Pulay + GGA : -0.106211E+00 0.611425E-01 -0.198387E+01 + Van der Waals : 0.151086E-04 -0.993195E-05 0.584505E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.246212E-02 -0.144438E-02 0.521995E-01 + atom # 72 + Hellmann-Feynman : 0.110405E+00 -0.636711E-01 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597924E-03 0.304297E-03 -0.952525E-03 + Hartree pot. SCF incomplete : 0.300308E-06 -0.171225E-06 0.264200E-05 + Pulay + GGA : -0.104966E+00 0.605245E-01 -0.144833E+02 + Van der Waals : 0.223899E-04 -0.130085E-04 0.885373E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.486343E-02 -0.285542E-02 0.275062E-01 + atom # 73 + Hellmann-Feynman : 0.140623E+00 -0.812191E-01 -0.592968E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350854E-04 -0.195939E-04 -0.809196E-05 + Hartree pot. SCF incomplete : 0.695687E-06 -0.408844E-06 -0.239220E-05 + Pulay + GGA : -0.140605E+00 0.812085E-01 0.498623E-02 + Van der Waals : -0.113421E-03 0.667853E-04 0.707766E-04 + ---------------------------------------------------------------- + Total forces( 73) : -0.596099E-04 0.362264E-04 -0.883154E-03 + atom # 74 + Hellmann-Feynman : 0.147290E-01 -0.754837E-01 -0.183534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141403E-04 -0.144208E-04 -0.144349E-02 + Hartree pot. SCF incomplete : -0.140910E-08 0.241729E-06 -0.600247E-06 + Pulay + GGA : -0.133273E-01 0.722346E-01 0.152602E+00 + Van der Waals : 0.396012E-05 -0.316576E-05 -0.345527E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.141986E-02 -0.326649E-02 -0.358311E-01 + atom # 75 + Hellmann-Feynman : 0.292079E-02 -0.174793E-02 -0.675402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176886E-04 -0.102115E-04 -0.284025E-03 + Hartree pot. SCF incomplete : 0.824770E-07 -0.442677E-07 0.930651E-06 + Pulay + GGA : -0.197996E-02 0.117230E-02 0.654923E+00 + Van der Waals : 0.299654E-04 -0.176348E-04 -0.278578E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.988571E-03 -0.603520E-03 -0.210410E-01 + atom # 76 + Hellmann-Feynman : 0.116318E-01 -0.671814E-02 0.533175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116147E-04 -0.607599E-05 0.118538E-03 + Hartree pot. SCF incomplete : -0.462390E-06 0.270299E-06 -0.366741E-06 + Pulay + GGA : -0.115023E-01 0.664699E-02 -0.536398E+00 + Van der Waals : -0.249675E-04 0.170836E-04 -0.379660E-03 + ---------------------------------------------------------------- + Total forces( 76) : 0.115737E-03 -0.598782E-04 -0.348475E-02 + atom # 77 + Hellmann-Feynman : 0.317326E-02 -0.334053E-01 0.486137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306984E-05 -0.745249E-06 0.211502E-03 + Hartree pot. SCF incomplete : -0.878990E-06 0.105717E-05 -0.999435E-06 + Pulay + GGA : -0.316825E-02 0.332599E-01 -0.487878E+00 + Van der Waals : -0.181556E-04 0.463844E-04 -0.189829E-03 + ---------------------------------------------------------------- + Total forces( 77) : -0.170959E-04 -0.986296E-04 -0.172017E-02 + atom # 78 + Hellmann-Feynman : -0.400494E-01 0.231457E-01 -0.510210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.805285E-05 0.492821E-05 -0.130330E-03 + Hartree pot. SCF incomplete : 0.901412E-06 -0.538495E-06 -0.184171E-05 + Pulay + GGA : 0.402030E-01 -0.232320E-01 0.507593E+00 + Van der Waals : -0.337648E-05 0.405920E-05 0.456195E-03 + ---------------------------------------------------------------- + Total forces( 78) : 0.143139E-03 -0.778801E-04 -0.229284E-02 + atom # 79 + Hellmann-Feynman : 0.178218E+00 -0.102999E+00 0.689261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209384E-04 0.169036E-04 0.372461E-03 + Hartree pot. SCF incomplete : -0.154347E-06 0.930247E-07 0.101851E-05 + Pulay + GGA : -0.178793E+00 0.103278E+00 -0.693272E+00 + Van der Waals : -0.210822E-03 0.173275E-03 0.312325E-03 + ---------------------------------------------------------------- + Total forces( 79) : -0.807683E-03 0.468533E-03 -0.332519E-02 + atom # 80 + Hellmann-Feynman : -0.143515E-01 0.608273E-01 -0.498303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118049E-04 0.309572E-04 -0.227169E-03 + Hartree pot. SCF incomplete : 0.667680E-06 0.240651E-06 0.179355E-05 + Pulay + GGA : 0.144793E-01 -0.610647E-01 0.494196E+00 + Van der Waals : 0.527261E-05 0.268412E-04 0.265095E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.145615E-03 -0.179336E-03 -0.406760E-02 + atom # 81 + Hellmann-Feynman : -0.630772E-01 0.364381E-01 0.674604E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236974E-04 0.147860E-04 -0.149705E-03 + Hartree pot. SCF incomplete : 0.786762E-07 -0.440159E-07 -0.403917E-06 + Pulay + GGA : 0.632686E-01 -0.365758E-01 -0.718921E-01 + Van der Waals : 0.363478E-04 0.181235E-04 0.259661E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.204111E-03 -0.104823E-03 -0.432219E-02 + atom # 82 + Hellmann-Feynman : -0.449238E+01 0.259346E+01 -0.512692E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109241E-01 -0.627662E-02 0.164241E-01 + Hartree pot. SCF incomplete : -0.222164E-07 0.249683E-07 -0.313515E-05 + Pulay + GGA : 0.447031E+01 -0.258074E+01 0.523390E+01 + Van der Waals : -0.216043E-03 0.129619E-03 -0.860984E-01 + ---------------------------------------------------------------- + Total forces( 82) : -0.113612E-01 0.657198E-02 0.373024E-01 + atom # 83 + Hellmann-Feynman : 0.198106E+00 -0.203808E+00 0.281298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164749E-03 0.605152E-04 0.208607E-02 + Hartree pot. SCF incomplete : 0.193019E-06 0.149626E-07 -0.266265E-06 + Pulay + GGA : -0.200702E+00 0.206066E+00 -0.285279E+00 + Van der Waals : -0.340572E-03 0.711757E-03 0.300959E-02 + ---------------------------------------------------------------- + Total forces( 83) : -0.277145E-02 0.302989E-02 0.111502E-02 + atom # 84 + Hellmann-Feynman : -0.818887E+00 0.472637E+00 -0.121216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421518E-03 -0.219898E-03 -0.451077E-02 + Hartree pot. SCF incomplete : 0.115239E-06 -0.589531E-07 0.202038E-05 + Pulay + GGA : 0.814351E+00 -0.470095E+00 0.127712E+01 + Van der Waals : -0.154744E-02 0.949029E-03 -0.533816E-01 + ---------------------------------------------------------------- + Total forces( 84) : -0.566251E-02 0.327167E-02 0.706615E-02 + atom # 85 + Hellmann-Feynman : 0.144089E+00 0.832922E-01 0.195682E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321921E-03 -0.204687E-03 0.485348E-02 + Hartree pot. SCF incomplete : -0.189546E-06 -0.413488E-07 -0.160075E-05 + Pulay + GGA : -0.137814E+00 -0.796737E-01 -0.196808E+01 + Van der Waals : 0.288972E-04 -0.293657E-04 0.584883E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.598161E-02 0.338446E-02 0.520808E-01 + atom # 86 + Hellmann-Feynman : 0.159135E+00 -0.232866E-01 0.144639E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707919E-03 -0.196900E-03 -0.122569E-02 + Hartree pot. SCF incomplete : 0.796438E-07 0.224502E-06 0.240364E-05 + Pulay + GGA : -0.152221E+00 0.227240E-01 -0.145250E+02 + Van der Waals : 0.306908E-04 0.308850E-04 0.885158E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.623716E-02 -0.728444E-03 0.261880E-01 + atom # 87 + Hellmann-Feynman : -0.175989E-01 -0.101633E-01 -0.429773E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275674E-04 0.163782E-04 0.250209E-04 + Hartree pot. SCF incomplete : -0.305220E-05 -0.875022E-06 -0.374518E-05 + Pulay + GGA : 0.176943E-01 0.102180E-01 0.420002E-01 + Van der Waals : -0.229444E-04 -0.131815E-04 0.137684E-04 + ---------------------------------------------------------------- + Total forces( 87) : 0.969235E-04 0.570776E-04 -0.942054E-03 + atom # 88 + Hellmann-Feynman : 0.726921E-01 0.249610E-01 -0.183614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194446E-04 -0.523770E-05 -0.144364E-02 + Hartree pot. SCF incomplete : -0.208404E-06 -0.122194E-06 -0.601397E-06 + Pulay + GGA : -0.692164E-01 -0.246137E-01 0.152680E+00 + Van der Waals : 0.398914E-05 -0.259289E-05 -0.345441E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.349898E-02 0.339380E-03 -0.358331E-01 + atom # 89 + Hellmann-Feynman : 0.570945E-01 -0.162915E-01 -0.679369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268965E-04 0.122025E-04 -0.282860E-03 + Hartree pot. SCF incomplete : 0.392496E-07 0.808289E-06 0.230205E-05 + Pulay + GGA : -0.553111E-01 0.155001E-01 0.661559E+00 + Van der Waals : -0.793664E-05 -0.583745E-05 -0.265907E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.180242E-02 -0.784222E-03 -0.183563E-01 + atom # 90 + Hellmann-Feynman : -0.851810E-01 -0.492206E-01 0.509071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904379E-05 0.514481E-05 0.125946E-03 + Hartree pot. SCF incomplete : 0.126634E-05 0.596324E-06 -0.246291E-05 + Pulay + GGA : 0.854129E-01 0.493573E-01 -0.511857E+00 + Van der Waals : 0.153258E-04 0.111768E-04 -0.442619E-03 + ---------------------------------------------------------------- + Total forces( 90) : 0.257460E-03 0.153648E-03 -0.310518E-02 + atom # 91 + Hellmann-Feynman : 0.304790E-01 0.139634E-01 0.486149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.548255E-08 0.396015E-05 0.211357E-03 + Hartree pot. SCF incomplete : -0.135385E-05 0.799498E-07 -0.100760E-05 + Pulay + GGA : -0.303495E-01 -0.138978E-01 -0.487891E+00 + Van der Waals : -0.492946E-04 -0.493498E-05 -0.188333E-03 + ---------------------------------------------------------------- + Total forces( 91) : 0.788299E-04 0.646874E-04 -0.171946E-02 + atom # 92 + Hellmann-Feynman : -0.146662E-01 -0.740870E-01 -0.488463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718495E-05 0.902614E-05 -0.115414E-03 + Hartree pot. SCF incomplete : -0.250436E-05 -0.156106E-05 0.197392E-05 + Pulay + GGA : 0.149728E-01 0.741520E-01 0.486254E+00 + Van der Waals : -0.206969E-04 0.308998E-04 0.409675E-03 + ---------------------------------------------------------------- + Total forces( 92) : 0.276224E-03 0.103276E-03 -0.191342E-02 + atom # 93 + Hellmann-Feynman : 0.462322E-01 0.265053E-01 0.820397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195679E-04 -0.141151E-04 0.290354E-03 + Hartree pot. SCF incomplete : 0.565265E-06 0.384444E-06 0.156666E-05 + Pulay + GGA : -0.470168E-01 -0.268974E-01 -0.824866E+00 + Van der Waals : -0.391798E-03 -0.236169E-03 0.457325E-03 + ---------------------------------------------------------------- + Total forces( 93) : -0.119543E-02 -0.642046E-03 -0.371964E-02 + atom # 94 + Hellmann-Feynman : -0.598452E-01 -0.179676E-01 -0.498268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191843E-04 -0.255728E-04 -0.228628E-03 + Hartree pot. SCF incomplete : 0.132390E-06 -0.695203E-06 0.179069E-05 + Pulay + GGA : 0.601086E-01 0.179764E-01 0.494147E+00 + Van der Waals : -0.546089E-05 -0.278614E-05 0.284461E-03 + ---------------------------------------------------------------- + Total forces( 94) : 0.238893E-03 -0.202006E-04 -0.406268E-02 + atom # 95 + Hellmann-Feynman : -0.596016E-03 -0.344596E-01 0.153687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863301E-05 -0.430582E-05 -0.169789E-03 + Hartree pot. SCF incomplete : 0.243388E-06 0.252270E-06 0.539617E-07 + Pulay + GGA : 0.468643E-03 0.344942E-01 -0.157706E+00 + Van der Waals : -0.189407E-03 -0.135723E-03 0.234238E-03 + ---------------------------------------------------------------- + Total forces( 95) : -0.307904E-03 -0.105181E-03 -0.395506E-02 + atom # 96 + Hellmann-Feynman : -0.999772E+00 -0.576536E+00 -0.137532E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.482761E-02 -0.273430E-02 0.605279E-02 + Hartree pot. SCF incomplete : 0.166232E-05 0.103280E-05 -0.262418E-05 + Pulay + GGA : 0.102134E+01 0.588885E+00 0.138181E+02 + Van der Waals : -0.985666E-02 -0.563129E-02 -0.793581E-01 + ---------------------------------------------------------------- + Total forces( 96) : 0.688077E-02 0.398462E-02 -0.847558E-02 + atom # 97 + Hellmann-Feynman : 0.275579E+00 -0.697569E-01 0.281632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375360E-04 -0.169840E-03 0.208000E-02 + Hartree pot. SCF incomplete : 0.829861E-07 -0.168280E-06 -0.264733E-06 + Pulay + GGA : -0.278850E+00 0.708159E-01 -0.285615E+00 + Van der Waals : -0.772788E-03 0.226693E-04 0.301279E-02 + ---------------------------------------------------------------- + Total forces( 97) : -0.400584E-02 0.911677E-03 0.110973E-02 + atom # 98 + Hellmann-Feynman : -0.252791E+00 -0.308338E-01 -0.199855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566010E-03 -0.160211E-02 -0.843918E-02 + Hartree pot. SCF incomplete : -0.145480E-06 0.260133E-06 0.156345E-05 + Pulay + GGA : 0.255736E+00 0.332444E-01 0.205720E+01 + Van der Waals : -0.415825E-03 -0.544342E-03 -0.574255E-01 + ---------------------------------------------------------------- + Total forces( 98) : 0.196352E-02 0.264440E-03 -0.721545E-02 + atom # 99 + Hellmann-Feynman : 0.103126E+00 0.109690E+00 0.198241E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191904E-03 -0.248406E-03 0.489244E-02 + Hartree pot. SCF incomplete : 0.452640E-07 -0.151486E-06 -0.146096E-05 + Pulay + GGA : -0.990334E-01 -0.104686E+00 -0.199154E+01 + Van der Waals : 0.409475E-04 -0.371780E-04 0.585246E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.394145E-02 0.471764E-02 0.542897E-01 + atom # 100 + Hellmann-Feynman : 0.593105E-01 0.149626E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.488988E-03 -0.575542E-03 -0.122574E-02 + Hartree pot. SCF incomplete : 0.137670E-06 -0.210584E-07 0.238673E-05 + Pulay + GGA : -0.563418E-01 -0.143352E+00 -0.145249E+02 + Van der Waals : 0.421664E-05 0.750054E-04 0.885151E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.248405E-02 0.577302E-02 0.261819E-01 + atom # 101 + Hellmann-Feynman : 0.729260E-01 -0.280977E-01 -0.607711E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123139E-04 0.213394E-04 0.315194E-04 + Hartree pot. SCF incomplete : -0.393698E-06 -0.142429E-05 -0.201052E-05 + Pulay + GGA : -0.728686E-01 0.281530E-01 0.598309E-01 + Van der Waals : -0.356603E-04 0.139576E-04 0.184076E-04 + ---------------------------------------------------------------- + Total forces( 101) : 0.904026E-05 0.891953E-04 -0.892303E-03 + atom # 102 + Hellmann-Feynman : 0.579582E-01 0.504619E-01 -0.183594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531419E-05 0.191863E-04 -0.144363E-02 + Hartree pot. SCF incomplete : -0.359275E-06 -0.105859E-06 -0.584057E-06 + Pulay + GGA : -0.558833E-01 -0.476888E-01 0.152660E+00 + Van der Waals : 0.278593E-06 0.428954E-05 -0.345456E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.208011E-02 0.279650E-02 -0.358324E-01 + atom # 103 + Hellmann-Feynman : 0.144751E-01 0.575753E-01 -0.679397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240059E-04 0.171518E-04 -0.282993E-03 + Hartree pot. SCF incomplete : 0.106320E-05 -0.755482E-06 0.269390E-05 + Pulay + GGA : -0.142413E-01 -0.556835E-01 0.661584E+00 + Van der Waals : -0.854105E-05 -0.432973E-05 -0.266159E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.250389E-03 0.190383E-02 -0.183598E-01 + atom # 104 + Hellmann-Feynman : 0.589062E-01 -0.703052E-01 0.495054E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754173E-05 -0.220299E-05 0.116522E-03 + Hartree pot. SCF incomplete : 0.163611E-05 0.366131E-06 -0.157972E-05 + Pulay + GGA : -0.587743E-01 0.705879E-01 -0.497821E+00 + Van der Waals : -0.720707E-04 0.538552E-04 -0.406284E-03 + ---------------------------------------------------------------- + Total forces( 104) : 0.539710E-04 0.334764E-03 -0.305854E-02 + atom # 105 + Hellmann-Feynman : 0.273695E-01 0.194074E-01 0.486154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296473E-05 -0.159625E-05 0.211218E-03 + Hartree pot. SCF incomplete : 0.184977E-06 -0.860800E-06 -0.890914E-06 + Pulay + GGA : -0.272476E-01 -0.193299E-01 -0.487896E+00 + Van der Waals : -0.303002E-04 -0.395214E-04 -0.186724E-03 + ---------------------------------------------------------------- + Total forces( 105) : 0.947268E-04 0.354866E-04 -0.171922E-02 + atom # 106 + Hellmann-Feynman : -0.715009E-01 0.243258E-01 -0.488413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421055E-05 -0.114081E-04 -0.115397E-03 + Hartree pot. SCF incomplete : -0.347749E-05 -0.138749E-05 0.108001E-05 + Pulay + GGA : 0.717113E-01 -0.240917E-01 0.486205E+00 + Van der Waals : 0.144456E-04 -0.323289E-04 0.411138E-03 + ---------------------------------------------------------------- + Total forces( 106) : 0.225585E-03 0.188996E-03 -0.191156E-02 + atom # 107 + Hellmann-Feynman : -0.848999E-01 0.140371E-01 0.799929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205705E-04 -0.418038E-04 0.386318E-03 + Hartree pot. SCF incomplete : 0.422558E-07 0.381315E-07 0.179692E-05 + Pulay + GGA : 0.846495E-01 -0.153121E-01 -0.803810E+00 + Van der Waals : -0.126525E-03 -0.265458E-03 0.578486E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.397447E-03 -0.158217E-02 -0.291403E-02 + atom # 108 + Hellmann-Feynman : -0.454454E-01 -0.428100E-01 -0.498228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311534E-04 -0.485634E-05 -0.228757E-03 + Hartree pot. SCF incomplete : -0.216591E-06 -0.567750E-07 0.182322E-05 + Pulay + GGA : 0.455779E-01 0.430490E-01 0.494114E+00 + Van der Waals : -0.773143E-05 -0.428261E-05 0.281794E-03 + ---------------------------------------------------------------- + Total forces( 108) : 0.934175E-04 0.229785E-03 -0.405910E-02 + atom # 109 + Hellmann-Feynman : -0.301266E-01 0.166908E-01 0.153730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348601E-05 0.651959E-05 -0.169471E-03 + Hartree pot. SCF incomplete : 0.151312E-06 0.333650E-06 0.257974E-06 + Pulay + GGA : 0.300622E-01 -0.167784E-01 -0.157734E+00 + Van der Waals : -0.203219E-03 -0.106837E-03 0.232325E-03 + ---------------------------------------------------------------- + Total forces( 109) : -0.264076E-03 -0.187590E-03 -0.394077E-02 + atom # 110 + Hellmann-Feynman : -0.150619E+00 -0.363531E+00 -0.145608E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170267E-02 -0.684711E-03 0.434536E-02 + Hartree pot. SCF incomplete : -0.197525E-07 -0.128330E-06 -0.890880E-06 + Pulay + GGA : 0.154889E+00 0.367773E+00 0.146389E+02 + Van der Waals : -0.272676E-02 -0.661358E-02 -0.828692E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.159935E-03 -0.305622E-02 -0.426805E-03 + atom # 111 + Hellmann-Feynman : 0.776189E-01 0.273037E+00 0.281681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127454E-03 0.117816E-03 0.209198E-02 + Hartree pot. SCF incomplete : -0.527474E-07 0.258304E-07 -0.534998E-06 + Pulay + GGA : -0.783521E-01 -0.276340E+00 -0.285706E+00 + Van der Waals : -0.389385E-03 -0.683161E-03 0.303213E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.125016E-02 -0.386807E-02 0.109914E-02 + atom # 112 + Hellmann-Feynman : -0.152942E+00 -0.203788E+00 -0.199900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168258E-02 0.318148E-03 -0.844841E-02 + Hartree pot. SCF incomplete : 0.176812E-07 -0.258995E-06 0.137487E-05 + Pulay + GGA : 0.156532E+00 0.205090E+00 0.205770E+01 + Van der Waals : -0.724380E-03 -0.222226E-04 -0.574401E-01 + ---------------------------------------------------------------- + Total forces( 112) : 0.118305E-02 0.159759E-02 -0.718838E-02 + atom # 113 + Hellmann-Feynman : -0.147505E-04 0.192795E+00 0.187464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552784E-08 -0.298996E-03 0.539444E-02 + Hartree pot. SCF incomplete : 0.271417E-06 -0.737774E-06 0.140474E-05 + Pulay + GGA : 0.133247E-04 -0.186129E+00 -0.188458E+01 + Van der Waals : 0.387579E-04 -0.453621E-04 0.585900E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.375980E-04 0.632087E-02 0.540451E-01 + atom # 114 + Hellmann-Feynman : 0.290778E-01 0.144045E+00 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.513303E-04 -0.752487E-03 -0.198460E-02 + Hartree pot. SCF incomplete : -0.102057E-06 -0.536702E-06 0.340022E-06 + Pulay + GGA : -0.272170E-01 -0.138759E+00 -0.144490E+02 + Van der Waals : -0.334113E-04 0.914452E-04 0.884719E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.177596E-02 0.462442E-02 0.214331E-01 + atom # 115 + Hellmann-Feynman : 0.345334E-05 0.323303E-01 -0.107069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.473254E-08 -0.129132E-04 0.410596E-04 + Hartree pot. SCF incomplete : -0.109716E-06 0.118680E-06 -0.125026E-05 + Pulay + GGA : -0.328474E-05 -0.323543E-01 0.106130E+00 + Van der Waals : -0.362382E-07 -0.557704E-04 0.842107E-04 + ---------------------------------------------------------------- + Total forces( 115) : 0.273787E-07 -0.925876E-04 -0.814286E-03 + atom # 116 + Hellmann-Feynman : -0.234732E-04 0.132666E+00 -0.209891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355684E-08 0.253166E-05 -0.144471E-02 + Hartree pot. SCF incomplete : -0.231563E-06 -0.122715E-06 -0.959521E-06 + Pulay + GGA : 0.222497E-04 -0.128662E+00 0.179085E+00 + Van der Waals : -0.231818E-06 0.106299E-04 -0.345711E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.168336E-05 0.401627E-02 -0.357086E-01 + atom # 117 + Hellmann-Feynman : 0.892975E-02 0.747279E-01 -0.702539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227568E-05 -0.300488E-05 -0.270363E-03 + Hartree pot. SCF incomplete : 0.939051E-06 -0.301073E-06 0.187873E-05 + Pulay + GGA : -0.999372E-02 -0.731548E-01 0.683264E+00 + Van der Waals : 0.685943E-05 -0.620963E-05 -0.256424E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.105845E-02 0.156360E-02 -0.197995E-01 + atom # 118 + Hellmann-Feynman : -0.657146E-05 0.786990E-01 0.558908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.437521E-08 -0.916412E-05 0.980025E-04 + Hartree pot. SCF incomplete : -0.235472E-06 -0.356383E-06 -0.657032E-06 + Pulay + GGA : 0.672587E-05 -0.783299E-01 -0.561380E+00 + Van der Waals : 0.596389E-07 0.364800E-04 -0.451343E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.257991E-07 0.396048E-03 -0.282623E-02 + atom # 119 + Hellmann-Feynman : -0.553571E-05 -0.569533E-02 0.448150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205934E-07 -0.519380E-05 0.210412E-03 + Hartree pot. SCF incomplete : 0.106419E-05 -0.231060E-06 -0.111192E-05 + Pulay + GGA : 0.577133E-05 0.587402E-02 -0.449658E+00 + Van der Waals : -0.137128E-06 -0.192489E-04 -0.247335E-03 + ---------------------------------------------------------------- + Total forces( 119) : 0.114209E-05 0.154019E-03 -0.154655E-02 + atom # 120 + Hellmann-Feynman : 0.481942E-01 0.452594E-01 -0.461487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138356E-05 -0.353807E-05 -0.116225E-03 + Hartree pot. SCF incomplete : -0.132707E-06 0.873252E-06 -0.527083E-06 + Pulay + GGA : -0.480928E-01 -0.450288E-01 0.459405E+00 + Van der Waals : -0.561205E-04 -0.202224E-04 0.397504E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.465489E-04 0.207762E-03 -0.180126E-02 + atom # 121 + Hellmann-Feynman : 0.508432E-06 -0.119516E+00 0.721756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236787E-08 -0.671441E-04 0.368089E-03 + Hartree pot. SCF incomplete : -0.115630E-06 0.461408E-07 0.112437E-05 + Pulay + GGA : -0.310512E-05 0.118037E+00 -0.725234E+00 + Van der Waals : 0.675267E-06 0.111462E-03 0.364865E-03 + ---------------------------------------------------------------- + Total forces( 121) : -0.203942E-05 -0.143391E-02 -0.274386E-02 + atom # 122 + Hellmann-Feynman : -0.357666E-05 0.186569E-01 -0.487247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590365E-08 -0.205097E-04 -0.232221E-03 + Hartree pot. SCF incomplete : -0.425989E-06 0.459406E-06 0.163083E-05 + Pulay + GGA : 0.297525E-05 -0.180310E-01 0.483859E+00 + Van der Waals : 0.313615E-06 0.701643E-05 0.284912E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.707882E-06 0.612867E-03 -0.333371E-02 + atom # 123 + Hellmann-Feynman : 0.108084E+00 0.519846E-01 0.119475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109471E-04 -0.375913E-05 -0.122136E-03 + Hartree pot. SCF incomplete : 0.245462E-06 -0.240277E-06 -0.221375E-06 + Pulay + GGA : -0.108032E+00 -0.519354E-01 -0.122722E+00 + Van der Waals : -0.216747E-03 -0.987619E-04 0.291185E-03 + ---------------------------------------------------------------- + Total forces( 123) : -0.153047E-03 -0.535887E-04 -0.307870E-02 + atom # 124 + Hellmann-Feynman : -0.322354E-04 -0.416370E-01 -0.141543E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.613399E-06 0.583433E-04 0.668104E-02 + Hartree pot. SCF incomplete : -0.370585E-07 -0.942034E-06 -0.147961E-05 + Pulay + GGA : 0.175186E-04 0.393467E-01 0.142322E+02 + Van der Waals : 0.172458E-04 0.571617E-03 -0.883671E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.187847E-05 -0.166126E-02 -0.382780E-02 + atom # 125 + Hellmann-Feynman : 0.156990E-04 -0.118525E+00 0.384505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112728E-06 -0.174457E-03 0.212847E-02 + Hartree pot. SCF incomplete : -0.827272E-07 0.656152E-06 -0.980045E-06 + Pulay + GGA : -0.160965E-04 0.113866E+00 -0.389583E+00 + Van der Waals : -0.108884E-05 -0.182333E-04 0.251255E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.168172E-05 -0.485040E-02 -0.437475E-03 + atom # 126 + Hellmann-Feynman : -0.271556E-01 -0.101181E+00 -0.211567E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893689E-03 0.834238E-03 -0.692806E-02 + Hartree pot. SCF incomplete : -0.187982E-06 -0.451123E-06 0.200958E-05 + Pulay + GGA : 0.280569E-01 0.977645E-01 0.217762E+01 + Van der Waals : -0.200477E-03 0.694211E-04 -0.580748E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.192989E-03 -0.251327E-02 -0.305822E-02 + atom # 127 + Hellmann-Feynman : 0.152629E-01 0.893223E-02 0.193556E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148052E-05 -0.180083E-04 0.554688E-02 + Hartree pot. SCF incomplete : 0.467159E-06 0.128515E-06 0.183446E-05 + Pulay + GGA : -0.145941E-01 -0.855065E-02 -0.194225E+01 + Van der Waals : 0.191653E-04 -0.334283E-04 0.586341E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.689913E-03 0.330279E-03 0.574994E-01 + atom # 128 + Hellmann-Feynman : 0.648764E-05 0.232885E+00 0.141935E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.894495E-08 -0.215959E-03 -0.347522E-02 + Hartree pot. SCF incomplete : 0.536051E-08 0.631974E-06 -0.822997E-06 + Pulay + GGA : -0.661721E-05 -0.225641E+00 -0.142633E+02 + Van der Waals : -0.409126E-04 0.510459E-04 0.884195E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.410279E-04 0.707947E-02 0.151313E-01 + atom # 129 + Hellmann-Feynman : -0.180054E+00 -0.103921E+00 -0.105003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294756E-04 -0.163759E-04 0.546691E-04 + Hartree pot. SCF incomplete : -0.174457E-05 -0.536152E-06 -0.161811E-05 + Pulay + GGA : 0.180017E+00 0.103899E+00 0.103887E+00 + Van der Waals : 0.130651E-03 0.761738E-04 0.979842E-05 + ---------------------------------------------------------------- + Total forces( 129) : 0.624868E-04 0.369214E-04 -0.105337E-02 + atom # 130 + Hellmann-Feynman : 0.486705E-01 0.559220E-01 -0.153418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323402E-05 0.577568E-05 -0.143979E-02 + Hartree pot. SCF incomplete : 0.300956E-06 -0.978244E-07 -0.943467E-06 + Pulay + GGA : -0.464134E-01 -0.545274E-01 0.127498E+00 + Van der Waals : -0.295325E-06 -0.547502E-06 -0.347826E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.225391E-02 0.139979E-02 -0.308389E-01 + atom # 131 + Hellmann-Feynman : 0.108133E-04 -0.386380E-01 -0.763810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.372025E-08 0.210880E-05 -0.278570E-03 + Hartree pot. SCF incomplete : -0.258057E-06 0.165511E-06 0.692963E-06 + Pulay + GGA : -0.942872E-05 0.388797E-01 0.746552E+00 + Van der Waals : -0.113819E-07 -0.564769E-08 -0.241045E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.111137E-05 0.243925E-03 -0.177770E-01 + atom # 132 + Hellmann-Feynman : -0.869871E-01 -0.502100E-01 0.517226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646661E-05 -0.271175E-05 0.121699E-03 + Hartree pot. SCF incomplete : -0.165414E-05 -0.644807E-06 0.135337E-06 + Pulay + GGA : 0.870035E-01 0.502200E-01 -0.519521E+00 + Van der Waals : 0.112222E-03 0.660459E-04 -0.323227E-03 + ---------------------------------------------------------------- + Total forces( 132) : 0.120564E-03 0.726356E-04 -0.249596E-02 + atom # 133 + Hellmann-Feynman : 0.118366E-01 0.175804E-02 0.454815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714076E-05 0.692622E-05 0.215376E-03 + Hartree pot. SCF incomplete : -0.850229E-06 -0.404539E-06 -0.984581E-06 + Pulay + GGA : -0.118525E-01 -0.171427E-02 -0.456358E+00 + Van der Waals : -0.219991E-04 -0.123383E-04 -0.217817E-03 + ---------------------------------------------------------------- + Total forces( 133) : -0.315778E-04 0.379567E-04 -0.154607E-02 + atom # 134 + Hellmann-Feynman : 0.477412E-05 -0.132163E+00 -0.437246E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456287E-08 0.437569E-05 -0.100248E-03 + Hartree pot. SCF incomplete : 0.731378E-06 -0.107523E-05 -0.594565E-06 + Pulay + GGA : -0.620156E-05 0.132274E+00 0.434867E+00 + Van der Waals : 0.389605E-06 0.166665E-03 0.380200E-03 + ---------------------------------------------------------------- + Total forces( 134) : -0.301895E-06 0.281710E-03 -0.210017E-02 + atom # 135 + Hellmann-Feynman : -0.221614E-01 -0.128490E-01 0.675423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.297631E-05 0.447148E-06 0.340108E-03 + Hartree pot. SCF incomplete : 0.106279E-06 0.233271E-06 0.876866E-06 + Pulay + GGA : 0.219545E-01 0.127446E-01 -0.680646E+00 + Van der Waals : 0.573934E-04 0.366452E-04 0.230557E-03 + ---------------------------------------------------------------- + Total forces( 135) : -0.152297E-03 -0.670582E-04 -0.465193E-02 + atom # 136 + Hellmann-Feynman : -0.777721E-01 0.555810E-01 -0.521705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943505E-05 0.141880E-04 -0.244937E-03 + Hartree pot. SCF incomplete : 0.246861E-06 0.248568E-06 0.157363E-05 + Pulay + GGA : 0.776748E-01 -0.555615E-01 0.518659E+00 + Van der Waals : 0.151724E-03 -0.645481E-04 0.280168E-03 + ---------------------------------------------------------------- + Total forces( 136) : 0.640835E-04 -0.306288E-04 -0.300900E-02 + atom # 137 + Hellmann-Feynman : 0.153650E-04 -0.188769E+00 0.159932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671721E-08 -0.202919E-04 -0.121634E-03 + Hartree pot. SCF incomplete : 0.292434E-06 0.240448E-06 -0.587170E-06 + Pulay + GGA : -0.183186E-04 0.188373E+00 -0.163485E+00 + Van der Waals : 0.779873E-06 0.158804E-03 0.603056E-05 + ---------------------------------------------------------------- + Total forces( 137) : -0.187451E-05 -0.257826E-03 -0.366938E-02 + atom # 138 + Hellmann-Feynman : -0.105371E-01 -0.622551E-02 -0.143492E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.957488E-04 0.972612E-04 0.548201E-02 + Hartree pot. SCF incomplete : 0.161727E-06 -0.786184E-07 -0.107497E-05 + Pulay + GGA : 0.104541E-01 0.617393E-02 0.144284E+02 + Van der Waals : 0.110545E-03 0.485095E-04 -0.886951E-01 + ---------------------------------------------------------------- + Total forces( 138) : 0.123473E-03 0.941150E-04 -0.394155E-02 + atom # 139 + Hellmann-Feynman : 0.381330E-01 -0.106092E+00 0.248455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.642358E-04 -0.915682E-04 0.208043E-02 + Hartree pot. SCF incomplete : -0.223300E-06 -0.502234E-07 -0.839282E-06 + Pulay + GGA : -0.381872E-01 0.105077E+00 -0.257467E+00 + Van der Waals : 0.808880E-04 0.989806E-04 0.277972E-02 + ---------------------------------------------------------------- + Total forces( 139) : 0.907578E-04 -0.100749E-02 -0.415171E-02 + atom # 140 + Hellmann-Feynman : 0.817380E-04 -0.705827E-01 -0.187517E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593694E-06 -0.324018E-04 -0.644579E-02 + Hartree pot. SCF incomplete : -0.558708E-07 0.449692E-06 0.177772E-05 + Pulay + GGA : -0.342278E-04 0.696627E-01 0.193640E+01 + Van der Waals : -0.437387E-04 0.204012E-03 -0.581512E-01 + ---------------------------------------------------------------- + Total forces( 140) : 0.430927E-05 -0.747949E-03 -0.336938E-02 + atom # 141 + Hellmann-Feynman : 0.166791E+00 -0.961335E-01 0.187464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242906E-03 0.121402E-03 0.539442E-02 + Hartree pot. SCF incomplete : -0.780505E-06 0.450380E-06 0.151085E-05 + Pulay + GGA : -0.161017E+00 0.927970E-01 -0.188458E+01 + Van der Waals : 0.191380E-04 -0.115933E-04 0.585898E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.554976E-02 -0.322627E-02 0.540464E-01 + atom # 142 + Hellmann-Feynman : 0.201464E+00 -0.116255E+00 0.141934E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151754E-03 0.465209E-04 -0.347536E-02 + Hartree pot. SCF incomplete : 0.614476E-06 -0.363426E-06 -0.795323E-06 + Pulay + GGA : -0.195197E+00 0.112629E+00 -0.142632E+02 + Van der Waals : -0.153324E-04 0.858251E-05 0.884202E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.610040E-02 -0.357049E-02 0.151247E-01 + atom # 143 + Hellmann-Feynman : 0.280540E-01 -0.161870E-01 -0.107076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118776E-04 0.766047E-05 0.408603E-04 + Hartree pot. SCF incomplete : -0.181930E-06 0.108611E-06 -0.497750E-06 + Pulay + GGA : -0.280726E-01 0.161983E-01 0.106138E+00 + Van der Waals : -0.491546E-04 0.285119E-04 0.842694E-04 + ---------------------------------------------------------------- + Total forces( 143) : -0.798731E-04 0.475299E-04 -0.813450E-03 + atom # 144 + Hellmann-Feynman : 0.728031E-01 0.142230E-01 -0.153400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350064E-05 -0.580560E-05 -0.143971E-02 + Hartree pot. SCF incomplete : 0.238286E-07 -0.797490E-07 -0.115439E-05 + Pulay + GGA : -0.704265E-01 -0.130263E-01 0.127480E+00 + Van der Waals : -0.111913E-05 0.304621E-06 -0.347952E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.237901E-02 0.119109E-02 -0.308399E-01 + atom # 145 + Hellmann-Feynman : -0.334962E-01 0.193113E-01 -0.763842E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181870E-05 -0.993635E-06 -0.278546E-03 + Hartree pot. SCF incomplete : 0.244569E-06 -0.136853E-06 0.100700E-05 + Pulay + GGA : 0.337332E-01 -0.194798E-01 0.746583E+00 + Van der Waals : -0.742643E-06 -0.345432E-06 -0.240996E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.238357E-03 -0.169959E-03 -0.177776E-01 + atom # 146 + Hellmann-Feynman : 0.682343E-01 -0.393256E-01 0.558888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.835615E-05 0.488138E-05 0.980777E-04 + Hartree pot. SCF incomplete : 0.372908E-06 -0.206981E-06 -0.112338E-05 + Pulay + GGA : -0.679226E-01 0.391464E-01 -0.561358E+00 + Van der Waals : 0.356962E-04 -0.149555E-04 -0.455284E-03 + ---------------------------------------------------------------- + Total forces( 146) : 0.339402E-03 -0.189546E-03 -0.282830E-02 + atom # 147 + Hellmann-Feynman : 0.747577E-02 0.941948E-02 0.454833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.904317E-05 0.363171E-05 0.215233E-03 + Hartree pot. SCF incomplete : 0.144149E-05 0.131461E-05 -0.814701E-06 + Pulay + GGA : -0.744984E-02 -0.945816E-02 -0.456377E+00 + Van der Waals : -0.202843E-04 -0.122282E-04 -0.216888E-03 + ---------------------------------------------------------------- + Total forces( 147) : 0.161229E-04 -0.459588E-04 -0.154649E-02 + atom # 148 + Hellmann-Feynman : -0.114515E+00 0.661452E-01 -0.437258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351665E-05 -0.214460E-05 -0.100139E-03 + Hartree pot. SCF incomplete : -0.158616E-05 0.914580E-06 -0.783625E-06 + Pulay + GGA : 0.114613E+00 -0.662004E-01 0.434875E+00 + Van der Waals : 0.143375E-03 -0.809348E-04 0.383764E-03 + ---------------------------------------------------------------- + Total forces( 148) : 0.243514E-03 -0.137444E-03 -0.209935E-02 + atom # 149 + Hellmann-Feynman : -0.103511E+00 0.597385E-01 0.721789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.620538E-04 0.356634E-04 0.365183E-03 + Hartree pot. SCF incomplete : 0.227128E-06 -0.129265E-06 0.107518E-05 + Pulay + GGA : 0.102198E+00 -0.590022E-01 -0.725277E+00 + Van der Waals : 0.115621E-03 -0.334296E-04 0.366035E-03 + ---------------------------------------------------------------- + Total forces( 149) : -0.125888E-02 0.738407E-03 -0.275627E-02 + atom # 150 + Hellmann-Feynman : 0.925954E-02 -0.950347E-01 -0.521750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164533E-04 0.163229E-05 -0.245674E-03 + Hartree pot. SCF incomplete : -0.288158E-07 -0.569565E-07 0.152902E-05 + Pulay + GGA : -0.931337E-02 0.949539E-01 0.518707E+00 + Van der Waals : 0.359894E-04 0.161006E-03 0.278688E-03 + ---------------------------------------------------------------- + Total forces( 150) : -0.142078E-05 0.817777E-04 -0.300842E-02 + atom # 151 + Hellmann-Feynman : -0.163491E+00 0.944830E-01 0.159953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185159E-04 0.104614E-04 -0.122460E-03 + Hartree pot. SCF incomplete : 0.146533E-06 -0.864972E-07 -0.419553E-06 + Pulay + GGA : 0.163128E+00 -0.942846E-01 -0.163516E+00 + Van der Waals : 0.143644E-03 -0.578684E-04 0.163240E-04 + ---------------------------------------------------------------- + Total forces( 151) : -0.237551E-03 0.150887E-03 -0.366938E-02 + atom # 152 + Hellmann-Feynman : -0.357499E-01 0.204869E-01 -0.141544E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874664E-05 0.323104E-04 0.667930E-02 + Hartree pot. SCF incomplete : -0.793860E-06 0.462403E-06 -0.139901E-05 + Pulay + GGA : 0.337651E-01 -0.193452E-01 0.142323E+02 + Van der Waals : 0.535181E-03 -0.310666E-03 -0.884066E-01 + ---------------------------------------------------------------- + Total forces( 152) : -0.144170E-02 0.863809E-03 -0.384412E-02 + atom # 153 + Hellmann-Feynman : -0.727816E-01 0.859279E-01 0.248527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489359E-04 0.103333E-03 0.207894E-02 + Hartree pot. SCF incomplete : -0.130148E-06 -0.178703E-06 -0.707493E-06 + Pulay + GGA : 0.718361E-01 -0.854506E-01 -0.257552E+00 + Van der Waals : 0.143927E-03 0.323302E-04 0.278669E-02 + ---------------------------------------------------------------- + Total forces( 153) : -0.850625E-03 0.612760E-03 -0.415977E-02 + atom # 154 + Hellmann-Feynman : -0.608724E-01 0.349978E-01 -0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423573E-04 0.410724E-04 -0.644651E-02 + Hartree pot. SCF incomplete : 0.325235E-06 -0.195679E-06 0.176525E-05 + Pulay + GGA : 0.601478E-01 -0.345770E-01 0.193647E+01 + Van der Waals : 0.109508E-03 -0.579515E-04 -0.581399E-01 + ---------------------------------------------------------------- + Total forces( 154) : -0.657121E-03 0.403762E-03 -0.337451E-02 + atom # 155 + Hellmann-Feynman : 0.146422E+00 0.347307E-01 0.198237E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294671E-03 -0.701878E-04 0.489268E-02 + Hartree pot. SCF incomplete : -0.500561E-06 -0.154552E-07 -0.133969E-05 + Pulay + GGA : -0.140040E+00 -0.336920E-01 -0.199149E+01 + Van der Waals : 0.287248E-04 -0.155211E-04 0.585240E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.611563E-02 0.952947E-03 0.542874E-01 + atom # 156 + Hellmann-Feynman : 0.139208E+00 -0.467687E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.642076E-03 0.270390E-03 -0.198481E-02 + Hartree pot. SCF incomplete : -0.469350E-06 0.256652E-06 0.298175E-07 + Pulay + GGA : -0.133704E+00 0.457338E-01 -0.144490E+02 + Van der Waals : 0.253667E-04 -0.732108E-05 0.884738E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.488683E-02 -0.771585E-03 0.214336E-01 + atom # 157 + Hellmann-Feynman : 0.120847E-01 0.772272E-01 -0.607095E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117639E-04 -0.205498E-04 0.313390E-04 + Hartree pot. SCF incomplete : -0.144411E-05 -0.129050E-05 -0.266030E-05 + Pulay + GGA : -0.120065E-01 -0.772027E-01 0.597710E-01 + Van der Waals : -0.614876E-05 -0.379997E-04 0.176478E-04 + ---------------------------------------------------------------- + Total forces( 157) : 0.823257E-04 -0.354068E-04 -0.892174E-03 + atom # 158 + Hellmann-Feynman : 0.114826E+00 -0.663318E-01 -0.209868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231466E-05 -0.143809E-05 -0.144456E-02 + Hartree pot. SCF incomplete : -0.251073E-06 0.143215E-06 -0.127862E-05 + Pulay + GGA : -0.111322E+00 0.642655E-01 0.179065E+00 + Van der Waals : 0.833932E-05 -0.532281E-05 -0.345837E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.351428E-02 -0.207292E-02 -0.357076E-01 + atom # 159 + Hellmann-Feynman : 0.692146E-01 -0.297100E-01 -0.702518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365969E-05 -0.388515E-06 -0.270158E-03 + Hartree pot. SCF incomplete : -0.165117E-06 0.130410E-05 0.191935E-05 + Pulay + GGA : -0.683566E-01 0.279536E-01 0.683245E+00 + Van der Waals : -0.284621E-05 0.895891E-05 -0.256261E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.851391E-03 -0.174654E-02 -0.197969E-01 + atom # 160 + Hellmann-Feynman : -0.314869E-01 0.861964E-01 0.495077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.571608E-05 -0.568313E-05 0.116829E-03 + Hartree pot. SCF incomplete : 0.981869E-06 0.144906E-05 -0.132878E-05 + Pulay + GGA : 0.317922E-01 -0.862131E-01 -0.497846E+00 + Van der Waals : 0.133095E-04 -0.911076E-04 -0.402866E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.313947E-03 -0.112040E-03 -0.305642E-02 + atom # 161 + Hellmann-Feynman : -0.492713E-02 0.280992E-02 0.448117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.483211E-05 0.327357E-05 0.210166E-03 + Hartree pot. SCF incomplete : -0.215182E-06 0.117232E-06 -0.167923E-05 + Pulay + GGA : 0.507993E-02 -0.289786E-02 -0.449623E+00 + Van der Waals : -0.153384E-04 0.941408E-05 -0.249687E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.132409E-03 -0.751371E-04 -0.154754E-02 + atom # 162 + Hellmann-Feynman : 0.633118E-01 0.190964E-01 -0.461492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237728E-05 0.273536E-05 -0.116283E-03 + Hartree pot. SCF incomplete : -0.101960E-06 -0.197833E-05 -0.284537E-06 + Pulay + GGA : -0.630653E-01 -0.191144E-01 0.459408E+00 + Van der Waals : -0.419699E-04 -0.413934E-04 0.399744E-03 + ---------------------------------------------------------------- + Total forces( 162) : 0.202050E-03 -0.586242E-04 -0.180021E-02 + atom # 163 + Hellmann-Feynman : -0.301262E-01 -0.806299E-01 0.800007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504352E-04 0.344666E-05 0.381871E-03 + Hartree pot. SCF incomplete : 0.581307E-07 -0.780228E-07 0.149317E-05 + Pulay + GGA : 0.288887E-01 0.810793E-01 -0.803894E+00 + Van der Waals : -0.288352E-03 0.201735E-04 0.574975E-03 + ---------------------------------------------------------------- + Total forces( 163) : -0.157619E-02 0.472935E-03 -0.292820E-02 + atom # 164 + Hellmann-Feynman : 0.162307E-01 -0.934305E-02 -0.487256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176956E-04 0.101931E-04 -0.232211E-03 + Hartree pot. SCF incomplete : 0.106091E-07 -0.360091E-08 0.232874E-05 + Pulay + GGA : -0.157024E-01 0.903143E-02 0.483867E+00 + Van der Waals : 0.128483E-04 0.127652E-04 0.284530E-03 + ---------------------------------------------------------------- + Total forces( 164) : 0.523456E-03 -0.288673E-03 -0.333484E-02 + atom # 165 + Hellmann-Feynman : 0.992000E-01 0.675307E-01 0.119444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.855438E-06 0.102917E-04 -0.124043E-03 + Hartree pot. SCF incomplete : -0.217365E-06 0.389419E-08 -0.933204E-07 + Pulay + GGA : -0.991471E-01 -0.674901E-01 -0.122709E+00 + Van der Waals : -0.184279E-03 -0.134226E-03 0.299707E-03 + ---------------------------------------------------------------- + Total forces( 165) : -0.130727E-03 -0.833099E-04 -0.308981E-02 + atom # 166 + Hellmann-Feynman : -0.389837E+00 0.515703E-01 -0.145593E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143087E-02 -0.109842E-02 0.432500E-02 + Hartree pot. SCF incomplete : -0.653045E-06 -0.570491E-07 -0.108989E-05 + Pulay + GGA : 0.395445E+00 -0.498887E-01 0.146376E+02 + Van der Waals : -0.691539E-02 0.852224E-03 -0.830113E-01 + ---------------------------------------------------------------- + Total forces( 166) : -0.273928E-02 0.143536E-02 -0.391993E-03 + atom # 167 + Hellmann-Feynman : -0.102721E+00 0.591455E-01 0.384576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152552E-03 0.879533E-04 0.212114E-02 + Hartree pot. SCF incomplete : 0.467085E-06 -0.269286E-06 -0.708492E-06 + Pulay + GGA : 0.986116E-01 -0.568045E-01 -0.389639E+00 + Van der Waals : 0.324959E-04 0.222419E-04 0.250936E-02 + ---------------------------------------------------------------- + Total forces( 167) : -0.422855E-02 0.245093E-02 -0.433412E-03 + atom # 168 + Hellmann-Feynman : -0.101189E+00 0.269488E-01 -0.211547E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259196E-03 -0.116103E-02 -0.692391E-02 + Hartree pot. SCF incomplete : -0.336065E-06 -0.719280E-07 0.213038E-05 + Pulay + GGA : 0.987125E-01 -0.245113E-01 0.217736E+01 + Van der Waals : -0.675830E-04 -0.151359E-03 -0.580548E-01 + ---------------------------------------------------------------- + Total forces( 168) : -0.228499E-02 0.112503E-02 -0.309075E-02 + atom # 169 + Hellmann-Feynman : 0.816700E-01 -0.225358E-01 0.191170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288807E-03 -0.265785E-03 0.524582E-02 + Hartree pot. SCF incomplete : -0.494597E-06 0.358998E-07 -0.120324E-05 + Pulay + GGA : -0.779821E-01 0.226135E-01 -0.192187E+01 + Van der Waals : 0.310474E-04 -0.105972E-04 0.585718E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.342969E-02 -0.198655E-03 0.536497E-01 + atom # 170 + Hellmann-Feynman : 0.167019E+00 0.801535E-02 0.142319E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359340E-03 -0.782661E-04 -0.273389E-02 + Hartree pot. SCF incomplete : 0.333545E-06 0.127023E-06 0.148713E-05 + Pulay + GGA : -0.161479E+00 -0.712702E-02 -0.143026E+02 + Van der Waals : -0.503387E-05 0.161744E-04 0.884521E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.517566E-02 0.826364E-03 0.149913E-01 + atom # 171 + Hellmann-Feynman : 0.129973E-02 -0.759196E-01 -0.159108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443648E-06 0.106395E-04 0.308117E-04 + Hartree pot. SCF incomplete : -0.741527E-06 -0.993781E-06 -0.326733E-05 + Pulay + GGA : -0.120277E-02 0.760094E-01 0.158334E+00 + Van der Waals : -0.160149E-04 0.161393E-05 0.107394E-03 + ---------------------------------------------------------------- + Total forces( 171) : 0.806513E-04 0.101024E-03 -0.638972E-03 + atom # 172 + Hellmann-Feynman : 0.541500E-01 0.545583E-02 -0.207889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239645E-04 0.159146E-04 -0.142723E-02 + Hartree pot. SCF incomplete : 0.175797E-06 0.637373E-10 -0.540958E-06 + Pulay + GGA : -0.524722E-01 -0.464613E-02 0.178229E+00 + Van der Waals : 0.721632E-05 -0.390253E-05 -0.346597E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.170913E-02 0.821715E-03 -0.345539E-01 + atom # 173 + Hellmann-Feynman : -0.326464E-02 -0.296215E-01 -0.671125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421073E-05 0.159536E-06 -0.277278E-03 + Hartree pot. SCF incomplete : 0.270584E-07 -0.405448E-06 -0.625223E-06 + Pulay + GGA : 0.309634E-02 0.283542E-01 0.655598E+00 + Van der Waals : -0.426643E-05 -0.246840E-04 -0.277080E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.168329E-03 -0.129228E-02 -0.160824E-01 + atom # 174 + Hellmann-Feynman : 0.818908E-02 -0.580889E-01 0.427454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.622345E-05 0.426540E-05 0.113206E-03 + Hartree pot. SCF incomplete : -0.426004E-06 0.663539E-06 -0.762700E-06 + Pulay + GGA : -0.797154E-02 0.581720E-01 -0.429308E+00 + Van der Waals : -0.812564E-04 -0.271477E-04 -0.343841E-03 + ---------------------------------------------------------------- + Total forces( 174) : 0.129630E-03 0.609433E-04 -0.208594E-02 + atom # 175 + Hellmann-Feynman : -0.151539E-01 -0.578633E-02 0.444323E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142373E-04 0.117736E-04 0.179904E-03 + Hartree pot. SCF incomplete : -0.619125E-06 -0.122451E-07 -0.105380E-06 + Pulay + GGA : 0.153930E-01 0.574503E-02 -0.445775E+00 + Van der Waals : 0.177804E-05 -0.770080E-04 -0.135431E-03 + ---------------------------------------------------------------- + Total forces( 175) : 0.226066E-03 -0.106547E-03 -0.140718E-02 + atom # 176 + Hellmann-Feynman : -0.610806E-01 -0.344186E-01 -0.413756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371991E-05 -0.360898E-05 -0.117869E-03 + Hartree pot. SCF incomplete : -0.173001E-06 0.313355E-06 0.305351E-06 + Pulay + GGA : 0.612076E-01 0.345918E-01 0.411994E+00 + Van der Waals : 0.226707E-04 -0.950377E-05 0.380750E-03 + ---------------------------------------------------------------- + Total forces( 176) : 0.145775E-03 0.160407E-03 -0.149822E-02 + atom # 177 + Hellmann-Feynman : -0.739445E-01 -0.176538E-01 0.765466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353090E-04 -0.884516E-05 0.211388E-03 + Hartree pot. SCF incomplete : 0.183853E-06 0.257036E-06 0.676816E-06 + Pulay + GGA : 0.739626E-01 0.178006E-01 -0.771333E+00 + Van der Waals : -0.150437E-03 -0.133170E-03 0.275138E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.968491E-04 0.507786E-05 -0.537961E-02 + atom # 178 + Hellmann-Feynman : 0.585464E-01 -0.190835E-01 -0.477642E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126886E-04 -0.216545E-05 -0.218330E-03 + Hartree pot. SCF incomplete : -0.105158E-06 0.200930E-06 0.104869E-05 + Pulay + GGA : -0.583023E-01 0.190300E-01 0.474671E+00 + Van der Waals : -0.160702E-03 -0.153120E-03 0.267751E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.706120E-04 -0.208625E-03 -0.291989E-02 + atom # 179 + Hellmann-Feynman : -0.302066E-01 -0.202022E-01 0.182740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886394E-05 -0.170819E-04 -0.188931E-03 + Hartree pot. SCF incomplete : 0.302973E-06 0.138780E-06 0.393878E-06 + Pulay + GGA : 0.301976E-01 0.203172E-01 -0.186440E+00 + Van der Waals : -0.326865E-04 -0.111063E-03 -0.590355E-05 + ---------------------------------------------------------------- + Total forces( 179) : -0.325358E-04 -0.129172E-04 -0.389428E-02 + atom # 180 + Hellmann-Feynman : -0.100287E+00 -0.576766E-01 -0.142923E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127224E-03 -0.158864E-02 0.893391E-02 + Hartree pot. SCF incomplete : -0.323419E-06 0.136212E-06 -0.137106E-05 + Pulay + GGA : 0.102069E+00 0.593370E-01 0.143671E+02 + Van der Waals : -0.478045E-03 -0.160676E-03 -0.877736E-01 + ---------------------------------------------------------------- + Total forces( 180) : 0.117642E-02 -0.887914E-04 -0.397385E-02 + atom # 181 + Hellmann-Feynman : -0.190539E+00 0.208072E-01 0.258488E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153535E-04 0.113990E-04 0.181242E-02 + Hartree pot. SCF incomplete : 0.830273E-07 -0.243151E-06 -0.953035E-06 + Pulay + GGA : 0.190135E+00 -0.209605E-01 -0.269020E+00 + Van der Waals : 0.894208E-04 -0.267528E-03 0.240940E-02 + ---------------------------------------------------------------- + Total forces( 181) : -0.299321E-03 -0.409612E-03 -0.631083E-02 + atom # 182 + Hellmann-Feynman : 0.171565E-01 -0.186359E-01 -0.190670E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893182E-04 -0.749868E-03 -0.657544E-02 + Hartree pot. SCF incomplete : 0.460237E-06 -0.149490E-06 0.158753E-05 + Pulay + GGA : -0.170007E-01 0.191067E-01 0.196710E+01 + Van der Waals : 0.850949E-04 -0.162365E-03 -0.583338E-01 + ---------------------------------------------------------------- + Total forces( 182) : 0.151982E-03 -0.441599E-03 -0.450990E-02 + atom # 183 + Hellmann-Feynman : 0.212036E-01 0.822336E-01 0.191173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.358417E-03 -0.145348E-03 0.524565E-02 + Hartree pot. SCF incomplete : -0.641333E-06 -0.485315E-06 -0.160219E-05 + Pulay + GGA : -0.192887E-01 -0.790816E-01 -0.192189E+01 + Van der Waals : 0.465134E-04 -0.373934E-04 0.585733E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.160229E-02 0.296875E-02 0.536513E-01 + atom # 184 + Hellmann-Feynman : 0.880418E-01 0.509378E-01 0.144702E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432626E-03 -0.290453E-03 -0.223020E-02 + Hartree pot. SCF incomplete : 0.366626E-06 0.430741E-06 0.166766E-05 + Pulay + GGA : -0.839742E-01 -0.485871E-01 -0.145311E+02 + Van der Waals : 0.455493E-05 0.443397E-04 0.884601E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.363991E-02 0.210501E-02 0.253517E-01 + atom # 185 + Hellmann-Feynman : -0.651308E-01 0.390804E-01 -0.159170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888894E-05 -0.401942E-05 0.309215E-04 + Hartree pot. SCF incomplete : -0.249108E-05 -0.158719E-06 -0.419270E-05 + Pulay + GGA : 0.652578E-01 -0.390441E-01 0.158397E+00 + Van der Waals : -0.621200E-05 -0.132763E-04 0.107496E-03 + ---------------------------------------------------------------- + Total forces( 185) : 0.127119E-03 0.189439E-04 -0.638603E-03 + atom # 186 + Hellmann-Feynman : 0.114291E-01 0.656292E-02 -0.156641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261318E-04 0.149355E-04 -0.143006E-02 + Hartree pot. SCF incomplete : 0.546530E-07 -0.230399E-06 -0.127781E-05 + Pulay + GGA : -0.109479E-01 -0.632890E-02 0.130320E+00 + Van der Waals : 0.576573E-05 0.309554E-05 -0.346061E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.513156E-03 0.251818E-03 -0.312129E-01 + atom # 187 + Hellmann-Feynman : -0.302895E-01 -0.175190E-01 -0.673531E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102409E-04 -0.591533E-05 -0.282351E-03 + Hartree pot. SCF incomplete : 0.312330E-06 0.763972E-06 -0.105485E-05 + Pulay + GGA : 0.296955E-01 0.171426E-01 0.654597E+00 + Van der Waals : 0.125590E-04 0.678462E-05 -0.283955E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.591370E-03 -0.374767E-03 -0.195006E-01 + atom # 188 + Hellmann-Feynman : -0.462190E-01 0.361244E-01 0.427462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102447E-05 -0.841549E-05 0.113447E-03 + Hartree pot. SCF incomplete : 0.121590E-05 -0.276977E-07 -0.109239E-05 + Pulay + GGA : 0.463958E-01 -0.359706E-01 -0.429318E+00 + Van der Waals : -0.639724E-04 -0.561156E-04 -0.343704E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.115146E-03 0.892289E-04 -0.208763E-02 + atom # 189 + Hellmann-Feynman : -0.335836E-01 -0.194219E-01 0.501654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117696E-04 -0.670107E-05 0.202185E-03 + Hartree pot. SCF incomplete : -0.360221E-05 -0.285896E-06 -0.157040E-07 + Pulay + GGA : 0.337393E-01 0.195103E-01 -0.502945E+00 + Van der Waals : -0.514906E-04 -0.291296E-04 -0.229724E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.887648E-04 0.522292E-04 -0.131829E-02 + atom # 190 + Hellmann-Feynman : 0.114223E-01 0.654946E-02 -0.387191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144368E-04 -0.884983E-05 -0.107671E-03 + Hartree pot. SCF incomplete : -0.379906E-06 -0.235045E-05 0.474071E-05 + Pulay + GGA : -0.112644E-01 -0.645440E-02 0.385669E+00 + Van der Waals : -0.678981E-04 -0.388568E-04 0.353079E-03 + ---------------------------------------------------------------- + Total forces( 190) : 0.752523E-04 0.450020E-04 -0.127201E-02 + atom # 191 + Hellmann-Feynman : -0.523110E-01 -0.551323E-01 0.765472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100615E-04 0.337996E-04 0.212254E-03 + Hartree pot. SCF incomplete : 0.426197E-06 0.942723E-07 0.768235E-06 + Pulay + GGA : 0.524003E-01 0.551076E-01 -0.771341E+00 + Van der Waals : -0.178362E-03 -0.589856E-04 0.276498E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.785729E-04 -0.498268E-04 -0.537983E-02 + atom # 192 + Hellmann-Feynman : 0.163780E-01 0.941964E-02 -0.493399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102020E-04 0.422515E-05 -0.216975E-03 + Hartree pot. SCF incomplete : 0.112949E-06 -0.276080E-06 0.653501E-06 + Pulay + GGA : -0.162388E-01 -0.932697E-02 0.490407E+00 + Van der Waals : -0.189846E-03 -0.111263E-03 0.301771E-03 + ---------------------------------------------------------------- + Total forces( 192) : -0.403312E-04 -0.146437E-04 -0.290669E-02 + atom # 193 + Hellmann-Feynman : -0.377734E-01 -0.217759E-01 0.102689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183741E-05 -0.369529E-06 -0.228358E-03 + Hartree pot. SCF incomplete : 0.137757E-06 0.183851E-06 0.835223E-06 + Pulay + GGA : 0.377785E-01 0.217991E-01 -0.106214E+00 + Van der Waals : -0.401737E-04 -0.212271E-04 0.114830E-03 + ---------------------------------------------------------------- + Total forces( 193) : -0.331243E-04 0.178080E-05 -0.363790E-02 + atom # 194 + Hellmann-Feynman : -0.100162E+00 -0.582176E-01 -0.142920E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147580E-02 0.744631E-03 0.893102E-02 + Hartree pot. SCF incomplete : 0.133040E-06 -0.297245E-06 -0.135463E-05 + Pulay + GGA : 0.102470E+00 0.590270E-01 0.143668E+02 + Van der Waals : -0.351211E-03 -0.447670E-03 -0.877349E-01 + ---------------------------------------------------------------- + Total forces( 194) : 0.481412E-03 0.110614E-02 -0.397633E-02 + atom # 195 + Hellmann-Feynman : -0.144626E+00 -0.835670E-01 0.212389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271144E-03 0.155252E-03 0.170701E-02 + Hartree pot. SCF incomplete : 0.168897E-06 -0.107430E-06 -0.542371E-06 + Pulay + GGA : 0.144612E+00 0.835922E-01 -0.223612E+00 + Van der Waals : -0.136460E-03 -0.732679E-04 0.248541E-02 + ---------------------------------------------------------------- + Total forces( 195) : 0.121120E-03 0.106998E-03 -0.703048E-02 + atom # 196 + Hellmann-Feynman : -0.475670E-01 -0.278143E-01 -0.183934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109184E-02 -0.609235E-03 -0.741156E-02 + Hartree pot. SCF incomplete : -0.212102E-06 -0.220566E-06 0.215881E-05 + Pulay + GGA : 0.487643E-01 0.284584E-01 0.190041E+01 + Van der Waals : 0.164628E-03 0.143338E-03 -0.584716E-01 + ---------------------------------------------------------------- + Total forces( 196) : 0.269879E-03 0.177954E-03 -0.481719E-02 + atom # 197 + Hellmann-Feynman : -0.106011E-01 0.225709E-01 0.192443E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216085E-03 -0.454848E-04 0.533616E-02 + Hartree pot. SCF incomplete : 0.654176E-06 -0.482668E-06 0.444331E-06 + Pulay + GGA : 0.105832E-01 -0.220817E-01 -0.193273E+01 + Van der Waals : 0.440204E-04 -0.357129E-04 0.586038E-01 + ---------------------------------------------------------------- + Total forces( 197) : -0.189330E-03 0.407542E-03 0.556317E-01 + atom # 198 + Hellmann-Feynman : 0.903559E-01 0.140809E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212026E-03 -0.333524E-03 -0.273416E-02 + Hartree pot. SCF incomplete : 0.399807E-06 0.450570E-06 0.178365E-05 + Pulay + GGA : -0.868199E-01 -0.136453E+00 -0.143024E+02 + Van der Waals : -0.262442E-04 0.514355E-04 0.884500E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.329817E-02 0.407448E-02 0.149817E-01 + atom # 199 + Hellmann-Feynman : -0.697731E-01 -0.230441E-01 -0.102029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828694E-05 0.495473E-05 0.523076E-04 + Hartree pot. SCF incomplete : -0.364475E-05 0.161418E-05 -0.384247E-05 + Pulay + GGA : 0.698440E-01 0.231033E-01 0.100996E+00 + Van der Waals : 0.571945E-04 0.192556E-04 -0.130492E-04 + ---------------------------------------------------------------- + Total forces( 199) : 0.116175E-03 0.849838E-04 -0.997417E-03 + atom # 200 + Hellmann-Feynman : 0.317681E-01 0.442498E-01 -0.207778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258055E-04 0.125533E-04 -0.142731E-02 + Hartree pot. SCF incomplete : -0.179349E-06 0.474622E-07 -0.113712E-05 + Pulay + GGA : -0.301923E-01 -0.432630E-01 0.178122E+00 + Van der Waals : 0.413179E-06 0.806062E-05 -0.346560E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.160191E-02 0.100746E-02 -0.345503E-01 + atom # 201 + Hellmann-Feynman : -0.272517E-01 0.119480E-01 -0.671113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237593E-05 0.340715E-05 -0.277268E-03 + Hartree pot. SCF incomplete : 0.127765E-05 0.100068E-05 0.943207E-06 + Pulay + GGA : 0.260963E-01 -0.115092E-01 0.655584E+00 + Van der Waals : -0.236904E-04 0.952566E-05 -0.276077E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.117552E-02 0.452807E-03 -0.160817E-01 + atom # 202 + Hellmann-Feynman : -0.376437E-01 0.175248E-01 0.533786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356771E-06 0.192722E-04 0.836342E-04 + Hartree pot. SCF incomplete : 0.153622E-05 0.411995E-06 -0.261828E-05 + Pulay + GGA : 0.378847E-01 -0.174886E-01 -0.535830E+00 + Van der Waals : -0.868909E-04 -0.619836E-05 -0.412096E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.155987E-03 0.496727E-04 -0.237503E-02 + atom # 203 + Hellmann-Feynman : -0.126036E-01 -0.102285E-01 0.444336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263366E-05 -0.176395E-04 0.179489E-03 + Hartree pot. SCF incomplete : -0.171637E-05 -0.557968E-06 -0.173861E-06 + Pulay + GGA : 0.126886E-01 0.104551E-01 -0.445787E+00 + Van der Waals : -0.655307E-04 0.411216E-04 -0.134998E-03 + ---------------------------------------------------------------- + Total forces( 203) : 0.203902E-04 0.249473E-03 -0.140673E-02 + atom # 204 + Hellmann-Feynman : -0.603586E-01 -0.356157E-01 -0.413743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461192E-05 -0.199853E-05 -0.117587E-03 + Hartree pot. SCF incomplete : -0.371705E-05 -0.411811E-06 0.255410E-05 + Pulay + GGA : 0.605765E-01 0.356421E-01 0.411979E+00 + Van der Waals : 0.220302E-05 0.229275E-04 0.380012E-03 + ---------------------------------------------------------------- + Total forces( 204) : 0.211732E-03 0.469280E-04 -0.149867E-02 + atom # 205 + Hellmann-Feynman : -0.692100E-01 -0.110982E+00 0.607645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210933E-04 -0.426134E-05 0.251811E-03 + Hartree pot. SCF incomplete : 0.264814E-06 0.301125E-06 0.546958E-06 + Pulay + GGA : 0.694027E-01 0.111002E+00 -0.613215E+00 + Van der Waals : -0.558951E-04 0.153682E-03 0.306831E-03 + ---------------------------------------------------------------- + Total forces( 205) : 0.116013E-03 0.170172E-03 -0.501012E-02 + atom # 206 + Hellmann-Feynman : 0.127232E-01 0.601940E-01 -0.477690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671137E-05 -0.117770E-04 -0.217980E-03 + Hartree pot. SCF incomplete : 0.179412E-07 -0.241942E-06 0.123589E-05 + Pulay + GGA : -0.126622E-01 -0.599380E-01 0.474730E+00 + Van der Waals : -0.208575E-03 -0.668783E-04 0.258101E-03 + ---------------------------------------------------------------- + Total forces( 206) : -0.154241E-03 0.177085E-03 -0.291888E-02 + atom # 207 + Hellmann-Feynman : -0.327073E-01 -0.159155E-01 0.182730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981523E-05 0.139255E-04 -0.187974E-03 + Hartree pot. SCF incomplete : -0.106094E-06 0.292474E-06 0.781630E-06 + Pulay + GGA : 0.327717E-01 0.158870E-01 -0.186431E+00 + Van der Waals : -0.978571E-04 0.142658E-04 0.805864E-06 + ---------------------------------------------------------------- + Total forces( 207) : -0.433867E-04 -0.441711E-07 -0.388789E-02 + atom # 208 + Hellmann-Feynman : -0.153917E-01 -0.105198E+00 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.780820E-04 -0.412713E-04 0.617615E-02 + Hartree pot. SCF incomplete : 0.323869E-06 -0.120475E-06 -0.126795E-05 + Pulay + GGA : 0.143831E-01 0.104344E+00 0.143110E+02 + Van der Waals : 0.715347E-04 0.456678E-03 -0.884365E-01 + ---------------------------------------------------------------- + Total forces( 208) : -0.858693E-03 -0.438683E-03 -0.386765E-02 + atom # 209 + Hellmann-Feynman : -0.773290E-01 -0.175292E+00 0.258366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162196E-04 0.534730E-05 0.181152E-02 + Hartree pot. SCF incomplete : -0.232344E-06 0.207968E-06 -0.917259E-06 + Pulay + GGA : 0.769410E-01 0.175055E+00 -0.268904E+00 + Van der Waals : -0.171826E-03 0.206099E-03 0.241644E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.543771E-03 -0.258219E-04 -0.631143E-02 + atom # 210 + Hellmann-Feynman : -0.751707E-02 0.239027E-01 -0.190658E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713756E-03 0.318471E-03 -0.658227E-02 + Hartree pot. SCF incomplete : 0.197255E-06 0.444859E-06 0.161831E-05 + Pulay + GGA : 0.803210E-02 -0.240444E-01 0.196703E+01 + Van der Waals : -0.130474E-03 0.216954E-03 -0.583665E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.329004E-03 0.394208E-03 -0.450073E-02 + atom # 211 + Hellmann-Feynman : -0.152767E-01 0.896380E-02 0.193557E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150969E-05 -0.179676E-04 0.554689E-02 + Hartree pot. SCF incomplete : -0.302643E-07 0.254561E-07 0.168219E-05 + Pulay + GGA : 0.146079E-01 -0.858083E-02 -0.194225E+01 + Van der Waals : 0.588395E-04 -0.330707E-04 0.586356E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.611556E-03 0.331955E-03 0.575008E-01 + atom # 212 + Hellmann-Feynman : -0.545750E-01 0.316135E-01 0.142841E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204790E-03 -0.159072E-03 -0.298420E-02 + Hartree pot. SCF incomplete : 0.106537E-05 -0.612135E-06 0.886887E-06 + Pulay + GGA : 0.527621E-01 -0.305671E-01 -0.143515E+02 + Van der Waals : -0.598400E-04 0.344193E-04 0.884337E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.166688E-02 0.921165E-03 0.179934E-01 + atom # 213 + Hellmann-Feynman : 0.180054E+00 -0.103949E+00 -0.105013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294861E-04 -0.163814E-04 0.546697E-04 + Hartree pot. SCF incomplete : 0.190323E-05 -0.108284E-05 -0.119895E-05 + Pulay + GGA : -0.180018E+00 0.103927E+00 0.103897E+00 + Van der Waals : -0.130625E-03 0.757754E-04 0.976973E-05 + ---------------------------------------------------------------- + Total forces( 213) : -0.628017E-04 0.363640E-04 -0.105299E-02 + atom # 214 + Hellmann-Feynman : -0.486732E-01 0.559421E-01 -0.153414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.323069E-05 0.577122E-05 -0.143980E-02 + Hartree pot. SCF incomplete : -0.441784E-06 -0.963972E-07 -0.165517E-05 + Pulay + GGA : 0.464141E-01 -0.545472E-01 0.127494E+00 + Van der Waals : -0.132661E-06 -0.529607E-06 -0.347789E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.225637E-02 0.140005E-02 -0.308388E-01 + atom # 215 + Hellmann-Feynman : -0.208505E-01 0.119896E-01 -0.793913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472542E-05 -0.276222E-05 -0.254145E-03 + Hartree pot. SCF incomplete : 0.122966E-05 -0.707179E-06 0.336816E-05 + Pulay + GGA : 0.194924E-01 -0.112370E-01 0.773492E+00 + Van der Waals : 0.166675E-04 -0.105603E-04 -0.226165E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.133549E-02 0.738558E-03 -0.208979E-01 + atom # 216 + Hellmann-Feynman : 0.870014E-01 -0.502184E-01 0.517238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.645092E-05 -0.272250E-05 0.121676E-03 + Hartree pot. SCF incomplete : 0.139618E-05 -0.801786E-06 -0.529483E-06 + Pulay + GGA : -0.870177E-01 0.502289E-01 -0.519531E+00 + Van der Waals : -0.111942E-03 0.659045E-04 -0.323126E-03 + ---------------------------------------------------------------- + Total forces( 216) : -0.120488E-03 0.729135E-04 -0.249543E-02 + atom # 217 + Hellmann-Feynman : -0.118188E-01 0.175474E-02 0.454829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.713382E-05 0.693483E-05 0.215391E-03 + Hartree pot. SCF incomplete : 0.685634E-06 0.988060E-06 -0.497035E-06 + Pulay + GGA : 0.118355E-01 -0.171300E-02 -0.456372E+00 + Van der Waals : 0.217506E-04 -0.120699E-04 -0.217854E-03 + ---------------------------------------------------------------- + Total forces( 217) : 0.319859E-04 0.375974E-04 -0.154605E-02 + atom # 218 + Hellmann-Feynman : -0.107679E+00 0.621838E-01 -0.468139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.681577E-05 -0.345983E-05 -0.106981E-03 + Hartree pot. SCF incomplete : -0.249320E-05 0.150317E-05 0.960019E-06 + Pulay + GGA : 0.107749E+00 -0.622230E-01 0.466053E+00 + Van der Waals : 0.344027E-04 -0.200834E-04 0.509322E-03 + ---------------------------------------------------------------- + Total forces( 218) : 0.108401E-03 -0.613026E-04 -0.168263E-02 + atom # 219 + Hellmann-Feynman : 0.221327E-01 -0.128461E-01 0.675435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296302E-05 0.452978E-06 0.340033E-03 + Hartree pot. SCF incomplete : -0.311408E-06 0.180357E-06 0.110251E-05 + Pulay + GGA : -0.219316E-01 0.127411E-01 -0.680656E+00 + Van der Waals : -0.577728E-04 0.363725E-04 0.230415E-03 + ---------------------------------------------------------------- + Total forces( 219) : 0.145996E-03 -0.679755E-04 -0.465011E-02 + atom # 220 + Hellmann-Feynman : 0.777682E-01 0.555892E-01 -0.521697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943199E-05 0.141689E-04 -0.244913E-03 + Hartree pot. SCF incomplete : -0.176193E-06 0.194938E-06 0.183384E-05 + Pulay + GGA : -0.776715E-01 -0.555693E-01 0.518651E+00 + Van der Waals : -0.152235E-03 -0.645619E-04 0.280080E-03 + ---------------------------------------------------------------- + Total forces( 220) : -0.651763E-04 -0.302586E-04 -0.300943E-02 + atom # 221 + Hellmann-Feynman : -0.325706E-01 0.188611E-01 0.138191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119400E-04 0.614758E-05 -0.166899E-03 + Hartree pot. SCF incomplete : -0.777676E-07 0.430223E-07 -0.807089E-06 + Pulay + GGA : 0.327972E-01 -0.189590E-01 -0.142081E+00 + Van der Waals : -0.858694E-04 0.329033E-04 -0.635905E-04 + ---------------------------------------------------------------- + Total forces( 221) : 0.128757E-03 -0.587746E-04 -0.412141E-02 + atom # 222 + Hellmann-Feynman : 0.104220E-01 -0.622857E-02 -0.143492E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.967885E-04 0.969893E-04 0.548178E-02 + Hartree pot. SCF incomplete : -0.264378E-06 0.147593E-06 -0.130424E-05 + Pulay + GGA : -0.103713E-01 0.617524E-02 0.144285E+02 + Van der Waals : -0.751092E-04 0.498202E-04 -0.886796E-01 + ---------------------------------------------------------------- + Total forces( 222) : -0.121511E-03 0.936198E-04 -0.393964E-02 + atom # 223 + Hellmann-Feynman : -0.381037E-01 -0.106074E+00 0.248435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.644254E-04 -0.914980E-04 0.208039E-02 + Hartree pot. SCF incomplete : 0.166526E-06 0.832082E-07 -0.701349E-06 + Pulay + GGA : 0.381565E-01 0.105059E+00 -0.257443E+00 + Van der Waals : -0.810932E-04 0.999450E-04 0.277683E-02 + ---------------------------------------------------------------- + Total forces( 223) : -0.925158E-04 -0.100679E-02 -0.415140E-02 + atom # 224 + Hellmann-Feynman : 0.397902E-01 -0.231305E-01 -0.176645E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500903E-03 0.298777E-03 -0.656506E-02 + Hartree pot. SCF incomplete : -0.199575E-07 0.121646E-08 0.185392E-05 + Pulay + GGA : -0.391277E-01 0.227629E-01 0.182776E+01 + Van der Waals : -0.303191E-03 0.174088E-03 -0.582646E-01 + ---------------------------------------------------------------- + Total forces( 224) : -0.141579E-03 0.105332E-03 -0.351590E-02 + atom # 225 + Hellmann-Feynman : 0.206402E-04 -0.174516E-01 0.193559E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209259E-07 -0.204648E-04 0.554708E-02 + Hartree pot. SCF incomplete : 0.129237E-06 -0.473819E-06 0.183012E-05 + Pulay + GGA : -0.196169E-04 0.166769E-01 -0.194227E+01 + Van der Waals : 0.393084E-04 0.133535E-06 0.586341E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.404820E-04 -0.795481E-03 0.575022E-01 + atom # 226 + Hellmann-Feynman : -0.201423E+00 -0.116238E+00 0.141934E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151746E-03 0.465062E-04 -0.347535E-02 + Hartree pot. SCF incomplete : -0.535611E-06 -0.336147E-06 -0.817681E-06 + Pulay + GGA : 0.195158E+00 0.112614E+00 -0.142632E+02 + Van der Waals : -0.647542E-04 0.958542E-05 0.884192E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.617905E-02 -0.356852E-02 0.151242E-01 + atom # 227 + Hellmann-Feynman : -0.236469E-04 0.207918E+00 -0.105007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.669985E-08 0.346163E-04 0.549550E-04 + Hartree pot. SCF incomplete : -0.400343E-06 0.176914E-05 -0.161700E-05 + Pulay + GGA : 0.246182E-04 -0.207874E+00 0.103890E+00 + Van der Waals : -0.294336E-06 -0.152096E-03 0.994915E-05 + ---------------------------------------------------------------- + Total forces( 227) : 0.269929E-06 -0.709088E-04 -0.105401E-02 + atom # 228 + Hellmann-Feynman : 0.167112E-04 -0.322722E-04 -0.303273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119969E-08 -0.694661E-07 -0.141087E-02 + Hartree pot. SCF incomplete : -0.498066E-07 0.284217E-07 0.958047E-07 + Pulay + GGA : -0.155313E-04 -0.131097E-04 0.272755E+00 + Van der Waals : -0.180538E-06 0.161127E-06 -0.348734E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.948292E-06 -0.452618E-04 -0.354157E-01 + atom # 229 + Hellmann-Feynman : 0.335129E-01 0.193080E-01 -0.763837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182614E-05 -0.995704E-06 -0.278553E-03 + Hartree pot. SCF incomplete : -0.265765E-06 0.138228E-06 0.697824E-06 + Pulay + GGA : -0.337481E-01 -0.194768E-01 0.746580E+00 + Van der Waals : 0.566717E-06 -0.425505E-06 -0.241051E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.236778E-03 -0.170091E-03 -0.177762E-01 + atom # 230 + Hellmann-Feynman : 0.295054E-06 0.100393E+00 0.517289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121938E-07 0.659875E-05 0.120760E-03 + Hartree pot. SCF incomplete : -0.269810E-06 0.175515E-05 0.128010E-06 + Pulay + GGA : -0.239519E-06 -0.100408E+00 -0.519589E+00 + Van der Waals : -0.110002E-05 -0.126295E-03 -0.319186E-03 + ---------------------------------------------------------------- + Total forces( 230) : -0.132648E-05 -0.132969E-03 -0.249853E-02 + atom # 231 + Hellmann-Feynman : 0.459482E-06 0.472576E-05 0.491615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496375E-08 0.565779E-06 0.231940E-03 + Hartree pot. SCF incomplete : 0.120574E-06 -0.691919E-07 -0.153965E-05 + Pulay + GGA : -0.730058E-06 -0.385205E-05 -0.493536E+00 + Van der Waals : -0.104253E-06 0.362593E-06 -0.237082E-03 + ---------------------------------------------------------------- + Total forces( 231) : -0.259219E-06 0.173289E-05 -0.192757E-02 + atom # 232 + Hellmann-Feynman : 0.114511E+00 0.661376E-01 -0.437261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351974E-05 -0.214354E-05 -0.100148E-03 + Hartree pot. SCF incomplete : 0.129555E-05 -0.867709E-07 -0.588714E-06 + Pulay + GGA : -0.114608E+00 -0.661926E-01 0.434878E+00 + Van der Waals : -0.143134E-03 -0.812439E-04 0.383870E-03 + ---------------------------------------------------------------- + Total forces( 232) : -0.242554E-03 -0.138487E-03 -0.209952E-02 + atom # 233 + Hellmann-Feynman : -0.111369E-04 0.255771E-01 0.675460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587531E-08 0.541366E-05 0.339547E-03 + Hartree pot. SCF incomplete : -0.143965E-06 -0.204862E-06 0.881466E-06 + Pulay + GGA : 0.730441E-05 -0.253490E-01 -0.680690E+00 + Van der Waals : 0.406946E-06 -0.493512E-04 0.227664E-03 + ---------------------------------------------------------------- + Total forces( 233) : -0.356361E-05 0.183916E-03 -0.466167E-02 + atom # 234 + Hellmann-Feynman : -0.814227E-05 -0.133731E-04 -0.558126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274170E-07 -0.106939E-06 -0.223277E-03 + Hartree pot. SCF incomplete : 0.606437E-07 -0.391487E-07 0.181922E-05 + Pulay + GGA : 0.859834E-05 0.153599E-04 0.555164E+00 + Van der Waals : -0.446636E-06 0.442055E-05 0.334587E-03 + ---------------------------------------------------------------- + Total forces( 234) : 0.426600E-07 0.626125E-05 -0.284842E-02 + atom # 235 + Hellmann-Feynman : 0.163491E+00 0.944657E-01 0.159909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184836E-04 0.104492E-04 -0.122497E-03 + Hartree pot. SCF incomplete : -0.621056E-07 -0.376964E-06 -0.587882E-06 + Pulay + GGA : -0.163129E+00 -0.942669E-01 -0.163471E+00 + Van der Waals : -0.142854E-03 -0.596695E-04 0.183120E-04 + ---------------------------------------------------------------- + Total forces( 235) : 0.237204E-03 0.149277E-03 -0.366670E-02 + atom # 236 + Hellmann-Feynman : -0.589555E-04 0.120265E-01 -0.143491E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.741405E-06 -0.707180E-04 0.548254E-02 + Hartree pot. SCF incomplete : 0.150598E-06 -0.104951E-06 -0.108079E-05 + Pulay + GGA : 0.415051E-04 -0.119481E-01 0.144284E+02 + Van der Waals : 0.187408E-04 -0.118186E-03 -0.886950E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.699601E-06 -0.110707E-03 -0.393869E-02 + atom # 237 + Hellmann-Feynman : 0.218029E-04 -0.144546E-03 0.210125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977683E-07 0.289023E-05 0.192948E-02 + Hartree pot. SCF incomplete : -0.630512E-07 0.392827E-07 -0.140515E-05 + Pulay + GGA : -0.240240E-04 0.148863E-03 -0.219214E+00 + Van der Waals : -0.375167E-06 0.920499E-05 0.295080E-02 + ---------------------------------------------------------------- + Total forces( 237) : -0.275710E-05 0.164517E-04 -0.420996E-02 + atom # 238 + Hellmann-Feynman : 0.610382E-01 0.349969E-01 -0.187524E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435526E-04 0.410860E-04 -0.644676E-02 + Hartree pot. SCF incomplete : -0.428714E-06 -0.185311E-06 0.176637E-05 + Pulay + GGA : -0.602190E-01 -0.345778E-01 0.193647E+01 + Van der Waals : -0.197366E-03 -0.572987E-04 -0.581500E-01 + ---------------------------------------------------------------- + Total forces( 238) : 0.664966E-03 0.402732E-03 -0.337057E-02 + atom # 239 + Hellmann-Feynman : 0.141258E-01 -0.202316E-01 0.192441E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131216E-03 -0.192451E-03 0.533631E-02 + Hartree pot. SCF incomplete : -0.903602E-07 0.107882E-05 0.862663E-06 + Pulay + GGA : -0.137063E-01 0.199649E-01 -0.193272E+01 + Van der Waals : 0.305187E-04 -0.130884E-04 0.586016E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.318724E-03 -0.471104E-03 0.556300E-01 + atom # 240 + Hellmann-Feynman : -0.811952E-05 -0.628717E-01 0.142840E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200837E-08 0.195464E-03 -0.298419E-02 + Hartree pot. SCF incomplete : -0.100759E-07 0.905690E-06 0.926574E-07 + Pulay + GGA : 0.813642E-05 0.607773E-01 -0.143514E+02 + Van der Waals : -0.388324E-04 -0.557060E-06 0.884359E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.388276E-04 -0.189856E-02 0.179918E-01 + atom # 241 + Hellmann-Feynman : -0.548524E-01 -0.489253E-01 -0.102025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560863E-06 -0.886835E-05 0.516361E-04 + Hartree pot. SCF incomplete : 0.437198E-06 -0.409955E-05 -0.376093E-05 + Pulay + GGA : 0.549421E-01 0.489579E-01 0.100993E+00 + Van der Waals : 0.425593E-04 0.399166E-04 -0.138002E-04 + ---------------------------------------------------------------- + Total forces( 241) : 0.132071E-03 0.595172E-04 -0.998194E-03 + atom # 242 + Hellmann-Feynman : 0.240593E-01 -0.701141E-01 -0.153329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.672592E-05 -0.253138E-06 -0.143978E-02 + Hartree pot. SCF incomplete : 0.774619E-07 0.209906E-07 -0.115137E-05 + Pulay + GGA : -0.239465E-01 0.673971E-01 0.127412E+00 + Van der Waals : -0.120374E-05 0.412077E-06 -0.347924E-02 + ---------------------------------------------------------------- + Total forces( 242) : 0.118369E-03 -0.271687E-02 -0.308370E-01 + atom # 243 + Hellmann-Feynman : 0.773743E-05 -0.240239E-01 -0.793886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109686E-08 0.585225E-05 -0.254233E-03 + Hartree pot. SCF incomplete : 0.410023E-06 0.820554E-06 0.209436E-05 + Pulay + GGA : -0.716313E-05 0.224261E-01 0.773470E+00 + Van der Waals : -0.758069E-07 0.202433E-04 -0.227288E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.909614E-06 -0.157088E-02 -0.208957E-01 + atom # 244 + Hellmann-Feynman : -0.369293E-02 -0.413927E-01 0.533774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164066E-04 -0.104582E-04 0.823992E-04 + Hartree pot. SCF incomplete : 0.343787E-06 0.300935E-06 -0.135020E-05 + Pulay + GGA : 0.384099E-02 0.415976E-01 -0.535821E+00 + Van der Waals : -0.463481E-04 -0.751183E-04 -0.407417E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.118464E-03 0.119621E-03 -0.237379E-02 + atom # 245 + Hellmann-Feynman : -0.446371E-02 -0.111520E-01 0.454819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202633E-05 -0.875846E-05 0.215086E-03 + Hartree pot. SCF incomplete : -0.387309E-06 -0.195187E-05 -0.816712E-06 + Pulay + GGA : 0.451252E-02 0.111504E-01 -0.456362E+00 + Van der Waals : -0.677489E-06 0.228686E-04 -0.215977E-03 + ---------------------------------------------------------------- + Total forces( 245) : 0.497737E-04 0.105269E-04 -0.154516E-02 + atom # 246 + Hellmann-Feynman : 0.773027E-05 -0.124383E+00 -0.468124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135549E-07 0.730522E-05 -0.107952E-03 + Hartree pot. SCF incomplete : 0.268570E-06 -0.174350E-05 0.335381E-06 + Pulay + GGA : -0.900400E-05 0.124466E+00 0.466036E+00 + Van der Waals : 0.263345E-06 0.390141E-04 0.513053E-03 + ---------------------------------------------------------------- + Total forces( 246) : -0.728265E-06 0.127778E-03 -0.168219E-02 + atom # 247 + Hellmann-Feynman : -0.130804E+00 -0.434599E-02 0.607683E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144722E-04 -0.149120E-04 0.250485E-03 + Hartree pot. SCF incomplete : 0.366602E-06 -0.118642E-06 0.444037E-06 + Pulay + GGA : 0.130904E+00 0.455191E-02 -0.613249E+00 + Van der Waals : 0.105443E-03 -0.143052E-03 0.296525E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.191499E-03 0.478348E-04 -0.501828E-02 + atom # 248 + Hellmann-Feynman : 0.869641E-01 0.395661E-01 -0.521735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717938E-05 -0.161819E-04 -0.246777E-03 + Hartree pot. SCF incomplete : 0.373874E-07 0.527302E-07 0.152896E-05 + Pulay + GGA : -0.869146E-01 -0.394823E-01 0.518677E+00 + Van der Waals : -0.124992E-03 -0.912935E-04 0.293346E-03 + ---------------------------------------------------------------- + Total forces( 248) : -0.682859E-04 -0.236031E-04 -0.300985E-02 + atom # 249 + Hellmann-Feynman : -0.127130E-05 -0.376162E-01 0.138182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.626873E-08 -0.142334E-04 -0.168905E-03 + Hartree pot. SCF incomplete : -0.215937E-07 -0.231883E-06 -0.541539E-06 + Pulay + GGA : -0.441860E-06 0.378827E-01 -0.142080E+00 + Van der Waals : -0.645830E-06 -0.852136E-04 -0.552527E-04 + ---------------------------------------------------------------- + Total forces( 249) : -0.238685E-05 0.166760E-03 -0.412207E-02 + atom # 250 + Hellmann-Feynman : -0.986893E-01 0.393148E-01 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.347411E-04 0.147626E-03 0.617214E-02 + Hartree pot. SCF incomplete : -0.242844E-06 0.279861E-06 -0.106239E-05 + Pulay + GGA : 0.974391E-01 -0.397201E-01 0.143110E+02 + Van der Waals : 0.469437E-03 -0.228454E-03 -0.884791E-01 + ---------------------------------------------------------------- + Total forces( 250) : -0.815806E-03 -0.485803E-03 -0.386962E-02 + atom # 251 + Hellmann-Feynman : -0.110981E+00 0.200125E-01 0.248449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114548E-03 -0.673875E-05 0.207861E-02 + Hartree pot. SCF incomplete : 0.924617E-07 0.202347E-06 -0.707051E-06 + Pulay + GGA : 0.110119E+00 -0.194252E-01 -0.257465E+00 + Van der Waals : 0.425022E-04 -0.122810E-03 0.277722E-02 + ---------------------------------------------------------------- + Total forces( 251) : -0.933634E-03 0.458001E-03 -0.416120E-02 + atom # 252 + Hellmann-Feynman : 0.746076E-04 0.458331E-01 -0.176654E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.883807E-06 -0.557473E-03 -0.656351E-02 + Hartree pot. SCF incomplete : -0.128126E-07 0.297216E-08 0.205333E-05 + Pulay + GGA : -0.291251E-04 -0.451221E-01 0.182782E+01 + Van der Waals : -0.430817E-04 -0.287739E-03 -0.582434E-01 + ---------------------------------------------------------------- + Total forces( 252) : 0.327172E-05 -0.134195E-03 -0.352225E-02 + atom # 253 + Hellmann-Feynman : 0.267105E-06 -0.590766E-01 0.200321E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111436E-07 -0.165861E-03 0.539993E-02 + Hartree pot. SCF incomplete : 0.206214E-06 -0.232437E-06 -0.825156E-07 + Pulay + GGA : -0.107841E-05 0.566968E-01 -0.200879E+01 + Van der Waals : 0.401652E-04 -0.407610E-05 0.586183E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.395490E-04 -0.254999E-02 0.584377E-01 + atom # 254 + Hellmann-Feynman : -0.166995E+00 0.803764E-02 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.359291E-03 -0.782808E-04 -0.273414E-02 + Hartree pot. SCF incomplete : -0.385228E-06 0.753913E-07 0.821804E-06 + Pulay + GGA : 0.161456E+00 -0.714871E-02 -0.143026E+02 + Van der Waals : -0.697461E-04 0.172668E-04 0.884526E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.524963E-02 0.827991E-03 0.149917E-01 + atom # 255 + Hellmann-Feynman : -0.912446E-05 -0.681097E-01 -0.145537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665807E-08 -0.822202E-05 0.454398E-04 + Hartree pot. SCF incomplete : 0.132414E-05 0.127692E-05 -0.153306E-05 + Pulay + GGA : 0.703104E-05 0.683673E-01 0.144759E+00 + Van der Waals : 0.169683E-07 0.475287E-04 0.661038E-04 + ---------------------------------------------------------------- + Total forces( 255) : -0.745653E-06 0.298220E-03 -0.667609E-03 + atom # 256 + Hellmann-Feynman : -0.282221E-05 0.366262E-01 -0.191517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484531E-08 -0.253098E-06 -0.140960E-02 + Hartree pot. SCF incomplete : 0.822032E-07 -0.322060E-07 -0.122985E-05 + Pulay + GGA : 0.245345E-05 -0.340815E-01 0.164610E+00 + Van der Waals : -0.141853E-07 -0.314108E-05 -0.348041E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.295888E-06 0.254120E-02 -0.317977E-01 + atom # 257 + Hellmann-Feynman : 0.328134E-02 -0.296182E-01 -0.671144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.421335E-05 0.151630E-06 -0.277281E-03 + Hartree pot. SCF incomplete : -0.913405E-06 -0.334489E-06 0.186147E-05 + Pulay + GGA : -0.311190E-02 0.283505E-01 0.655614E+00 + Van der Waals : 0.416036E-05 -0.246468E-04 -0.277053E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.168474E-03 -0.129251E-02 -0.160827E-01 + atom # 258 + Hellmann-Feynman : 0.318334E-05 -0.631038E-01 0.408836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367234E-08 -0.144119E-04 0.479331E-04 + Hartree pot. SCF incomplete : -0.699349E-06 0.849650E-06 0.291539E-06 + Pulay + GGA : -0.326251E-05 0.631743E-01 -0.410142E+00 + Van der Waals : 0.109117E-06 -0.200796E-04 -0.300259E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.665721E-06 0.368509E-04 -0.155840E-02 + atom # 259 + Hellmann-Feynman : 0.118401E-04 0.319024E-01 0.450212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.340020E-08 0.107667E-04 0.210571E-03 + Hartree pot. SCF incomplete : 0.183862E-06 0.815338E-06 -0.112585E-05 + Pulay + GGA : -0.129258E-04 -0.318532E-01 -0.451664E+00 + Van der Waals : -0.149977E-06 -0.131912E-03 -0.209671E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.105527E-05 -0.711214E-04 -0.145247E-02 + atom # 260 + Hellmann-Feynman : 0.610641E-01 -0.344368E-01 -0.413764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.372806E-05 -0.362301E-05 -0.117879E-03 + Hartree pot. SCF incomplete : 0.226890E-05 -0.772859E-06 0.122896E-05 + Pulay + GGA : -0.611950E-01 0.346119E-01 0.412001E+00 + Van der Waals : -0.222783E-04 -0.962158E-05 0.380861E-03 + ---------------------------------------------------------------- + Total forces( 260) : -0.147209E-03 0.161070E-03 -0.149802E-02 + atom # 261 + Hellmann-Feynman : -0.108218E-04 -0.156544E-02 0.586283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.577528E-08 0.590557E-07 0.374627E-03 + Hartree pot. SCF incomplete : -0.205568E-06 0.264682E-06 0.112393E-05 + Pulay + GGA : 0.827657E-05 0.164950E-02 -0.591877E+00 + Van der Waals : -0.557519E-07 -0.102583E-03 0.241769E-03 + ---------------------------------------------------------------- + Total forces( 261) : -0.281234E-05 -0.181958E-04 -0.497622E-02 + atom # 262 + Hellmann-Feynman : 0.135357E-04 -0.461999E-01 -0.457102E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191115E-07 -0.198277E-04 -0.298840E-03 + Hartree pot. SCF incomplete : 0.200314E-07 0.169467E-06 0.152827E-05 + Pulay + GGA : -0.139986E-04 0.463256E-01 0.454566E+00 + Van der Waals : -0.849046E-06 -0.159823E-03 0.193108E-03 + ---------------------------------------------------------------- + Total forces( 262) : -0.127282E-05 -0.538167E-04 -0.264045E-02 + atom # 263 + Hellmann-Feynman : 0.302060E-01 -0.202043E-01 0.182754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885972E-05 -0.170831E-04 -0.188941E-03 + Hartree pot. SCF incomplete : -0.335161E-06 0.253585E-06 -0.327504E-06 + Pulay + GGA : -0.302001E-01 0.203196E-01 -0.186452E+00 + Van der Waals : 0.327972E-04 -0.111320E-03 -0.614131E-05 + ---------------------------------------------------------------- + Total forces( 263) : 0.295621E-04 -0.128494E-04 -0.389292E-02 + atom # 264 + Hellmann-Feynman : -0.456632E-04 -0.138419E+00 -0.143131E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201866E-06 -0.280847E-03 0.590998E-02 + Hartree pot. SCF incomplete : -0.160919E-06 0.219479E-06 -0.114977E-05 + Pulay + GGA : -0.777762E-05 0.138469E+00 0.143919E+02 + Van der Waals : 0.529079E-04 -0.797530E-04 -0.885641E-01 + ---------------------------------------------------------------- + Total forces( 264) : -0.491921E-06 -0.310257E-03 -0.383531E-02 + atom # 265 + Hellmann-Feynman : -0.584610E-06 -0.233147E-01 0.184983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118440E-06 0.481126E-04 0.201413E-02 + Hartree pot. SCF incomplete : -0.925828E-07 -0.113506E-06 -0.502793E-06 + Pulay + GGA : -0.165218E-05 0.233228E-01 -0.194749E+00 + Van der Waals : -0.691008E-06 -0.149678E-03 0.291339E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.313882E-05 -0.935293E-04 -0.483888E-02 + atom # 266 + Hellmann-Feynman : -0.170013E-01 -0.186483E-01 -0.190669E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911975E-04 -0.749976E-03 -0.657528E-02 + Hartree pot. SCF incomplete : -0.473212E-06 -0.133730E-06 0.140014E-05 + Pulay + GGA : 0.169274E-01 0.191100E-01 0.196708E+01 + Van der Waals : -0.162257E-03 -0.153488E-03 -0.583300E-01 + ---------------------------------------------------------------- + Total forces( 266) : -0.145379E-03 -0.441858E-03 -0.451101E-02 + atom # 267 + Hellmann-Feynman : -0.833697E-02 -0.468041E-02 0.182533E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147247E-03 -0.103694E-03 0.546325E-02 + Hartree pot. SCF incomplete : 0.142587E-08 -0.432959E-06 -0.114860E-05 + Pulay + GGA : 0.912720E-02 0.513472E-02 -0.183455E+01 + Van der Waals : 0.422111E-04 -0.215837E-04 0.586163E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.685191E-03 0.328606E-03 0.548585E-01 + atom # 268 + Hellmann-Feynman : 0.348723E-06 -0.325903E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247643E-07 -0.286299E-03 -0.305105E-02 + Hartree pot. SCF incomplete : -0.173793E-06 0.720277E-06 0.627267E-06 + Pulay + GGA : -0.488039E-06 0.322242E-01 -0.145046E+02 + Van der Waals : -0.358096E-04 0.324595E-04 0.884336E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.361475E-04 -0.619164E-03 0.243645E-01 + atom # 269 + Hellmann-Feynman : 0.336599E-03 0.208752E-03 -0.120487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.490530E-05 0.323417E-05 0.577716E-04 + Hartree pot. SCF incomplete : 0.171575E-06 -0.154518E-05 -0.930135E-05 + Pulay + GGA : -0.328095E-03 -0.203083E-03 0.119716E+00 + Van der Waals : -0.206494E-04 -0.109571E-04 -0.619289E-05 + ---------------------------------------------------------------- + Total forces( 269) : -0.706827E-05 -0.359934E-05 -0.728979E-03 + atom # 270 + Hellmann-Feynman : 0.433866E-01 -0.312447E-01 -0.240525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105597E-04 -0.168774E-04 -0.141511E-02 + Hartree pot. SCF incomplete : -0.226293E-06 -0.378249E-06 -0.248311E-07 + Pulay + GGA : -0.409476E-01 0.300460E-01 0.211235E+00 + Van der Waals : -0.545673E-05 -0.633563E-05 -0.347627E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.242281E-02 -0.122222E-02 -0.341816E-01 + atom # 271 + Hellmann-Feynman : 0.344607E-05 -0.626316E-01 -0.648766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177446E-09 0.212058E-05 -0.287823E-03 + Hartree pot. SCF incomplete : -0.563114E-06 0.250217E-05 0.225920E-05 + Pulay + GGA : -0.335261E-05 0.615025E-01 0.634046E+00 + Van der Waals : -0.645768E-07 -0.100243E-04 -0.227569E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.534409E-06 -0.113452E-02 -0.152333E-01 + atom # 272 + Hellmann-Feynman : -0.847142E-01 -0.488741E-01 0.422069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.613847E-05 -0.413789E-05 0.592294E-04 + Hartree pot. SCF incomplete : 0.351736E-06 0.961869E-06 0.512128E-07 + Pulay + GGA : 0.847746E-01 0.489122E-01 -0.423346E+00 + Van der Waals : 0.333429E-04 0.207759E-04 -0.344600E-03 + ---------------------------------------------------------------- + Total forces( 272) : 0.880311E-04 0.556992E-04 -0.156163E-02 + atom # 273 + Hellmann-Feynman : 0.499105E-02 -0.452002E-01 0.462863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731701E-05 -0.157398E-04 0.193232E-03 + Hartree pot. SCF incomplete : -0.962659E-06 0.262726E-05 0.590212E-06 + Pulay + GGA : -0.493767E-02 0.453307E-01 -0.463917E+00 + Van der Waals : -0.386826E-04 0.729014E-05 -0.216498E-03 + ---------------------------------------------------------------- + Total forces( 273) : 0.642022E-05 0.124750E-03 -0.107585E-02 + atom # 274 + Hellmann-Feynman : -0.233629E-04 -0.226816E-01 -0.383650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.632678E-09 0.132984E-04 -0.125755E-03 + Hartree pot. SCF incomplete : 0.166313E-05 -0.333195E-05 0.266474E-05 + Pulay + GGA : 0.206329E-04 0.228225E-01 0.382439E+00 + Van der Waals : 0.117137E-06 -0.672369E-04 0.346574E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.949116E-06 0.836179E-04 -0.987058E-03 + atom # 275 + Hellmann-Feynman : 0.183337E-02 0.101401E-02 0.630965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104804E-04 0.815019E-05 0.375809E-03 + Hartree pot. SCF incomplete : 0.352230E-06 0.321030E-06 -0.778328E-07 + Pulay + GGA : -0.190842E-02 -0.105046E-02 -0.636552E+00 + Van der Waals : -0.290468E-04 -0.666228E-05 0.276213E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.932698E-04 -0.346413E-04 -0.493461E-02 + atom # 276 + Hellmann-Feynman : 0.917013E-02 -0.293839E-01 -0.414898E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270538E-05 0.971153E-05 -0.242899E-03 + Hartree pot. SCF incomplete : 0.357058E-07 -0.128005E-06 0.331529E-06 + Pulay + GGA : -0.923656E-02 0.294058E-01 0.412636E+00 + Van der Waals : -0.770128E-04 -0.685568E-04 0.189647E-03 + ---------------------------------------------------------------- + Total forces( 276) : -0.146108E-03 -0.370878E-04 -0.231492E-02 + atom # 277 + Hellmann-Feynman : -0.614335E-05 -0.306616E-01 0.110300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156266E-07 0.220008E-04 -0.143665E-03 + Hartree pot. SCF incomplete : 0.114632E-06 -0.253985E-06 0.760889E-06 + Pulay + GGA : 0.518639E-05 0.306272E-01 -0.113943E+00 + Van der Waals : 0.105048E-06 -0.192887E-04 0.102616E-03 + ---------------------------------------------------------------- + Total forces( 277) : -0.752903E-06 -0.319533E-04 -0.368302E-02 + atom # 278 + Hellmann-Feynman : -0.720283E-01 -0.417340E-01 -0.144750E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.476437E-03 -0.236914E-03 0.544568E-02 + Hartree pot. SCF incomplete : 0.374594E-06 0.282906E-06 -0.200692E-05 + Pulay + GGA : 0.722094E-01 0.419108E-01 0.145550E+02 + Van der Waals : 0.310321E-03 0.980313E-04 -0.884881E-01 + ---------------------------------------------------------------- + Total forces( 278) : 0.153714E-04 0.381771E-04 -0.309145E-02 + atom # 279 + Hellmann-Feynman : -0.644823E-01 -0.435534E-01 0.238457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400289E-04 0.289011E-04 0.205296E-02 + Hartree pot. SCF incomplete : 0.267770E-06 -0.414057E-06 -0.312767E-06 + Pulay + GGA : 0.644668E-01 0.434400E-01 -0.248134E+00 + Van der Waals : 0.109459E-03 0.369549E-04 0.267621E-02 + ---------------------------------------------------------------- + Total forces( 279) : 0.541932E-04 -0.479377E-04 -0.494841E-02 + atom # 280 + Hellmann-Feynman : 0.614633E-04 -0.213210E-01 -0.179687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558152E-06 -0.176932E-03 -0.651391E-02 + Hartree pot. SCF incomplete : -0.982757E-07 0.292365E-07 0.173534E-05 + Pulay + GGA : -0.247986E-04 0.213986E-01 0.185801E+01 + Van der Waals : -0.323536E-04 0.198182E-03 -0.582092E-01 + ---------------------------------------------------------------- + Total forces( 280) : 0.477095E-05 0.988564E-04 -0.358931E-02 + atom # 281 + Hellmann-Feynman : -0.512862E-01 0.297892E-01 0.200323E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127573E-03 0.548466E-04 0.540001E-02 + Hartree pot. SCF incomplete : -0.718145E-06 0.409375E-06 -0.187369E-05 + Pulay + GGA : 0.492280E-01 -0.286049E-01 -0.200881E+01 + Van der Waals : 0.575423E-04 -0.321819E-04 0.586210E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.212888E-02 0.120730E-02 0.584381E-01 + atom # 282 + Hellmann-Feynman : -0.283250E-01 0.164268E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212562E-03 0.815837E-04 -0.305087E-02 + Hartree pot. SCF incomplete : 0.355032E-06 -0.206770E-06 0.112523E-05 + Pulay + GGA : 0.280059E-01 -0.162452E-01 -0.145047E+02 + Van der Waals : -0.256470E-04 0.149253E-04 0.884322E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.556972E-03 0.277921E-03 0.243629E-01 + atom # 283 + Hellmann-Feynman : -0.589884E-01 0.340806E-01 -0.145571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751348E-05 0.514315E-05 0.461223E-04 + Hartree pot. SCF incomplete : -0.871487E-07 -0.835169E-07 -0.737778E-05 + Pulay + GGA : 0.592153E-01 -0.342111E-01 0.144799E+00 + Van der Waals : 0.388784E-04 -0.235859E-04 0.671513E-04 + ---------------------------------------------------------------- + Total forces( 283) : 0.258242E-03 -0.148965E-03 -0.666200E-03 + atom # 284 + Hellmann-Feynman : -0.535558E-02 0.532629E-01 -0.240476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197549E-04 -0.847302E-06 -0.141503E-02 + Hartree pot. SCF incomplete : -0.636956E-07 -0.254864E-06 0.997224E-06 + Pulay + GGA : 0.557329E-02 -0.506116E-01 0.211186E+00 + Van der Waals : -0.844826E-05 -0.202447E-05 -0.347653E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.189445E-03 0.264821E-02 -0.341810E-01 + atom # 285 + Hellmann-Feynman : -0.542302E-01 0.312993E-01 -0.648732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204986E-05 -0.110840E-05 -0.287736E-03 + Hartree pot. SCF incomplete : 0.108014E-05 -0.642217E-06 0.638840E-06 + Pulay + GGA : 0.532816E-01 -0.307827E-01 0.634015E+00 + Van der Waals : -0.910349E-05 0.436009E-05 -0.226679E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.954495E-03 0.519228E-03 -0.152301E-01 + atom # 286 + Hellmann-Feynman : -0.547020E-01 0.316257E-01 0.408865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121637E-04 0.721871E-05 0.483749E-04 + Hartree pot. SCF incomplete : 0.343757E-06 -0.185462E-06 0.218745E-05 + Pulay + GGA : 0.547588E-01 -0.316501E-01 -0.410174E+00 + Van der Waals : -0.174134E-04 0.548851E-05 -0.300768E-03 + ---------------------------------------------------------------- + Total forces( 286) : 0.275214E-04 -0.118796E-04 -0.155900E-02 + atom # 287 + Hellmann-Feynman : -0.366256E-01 0.269434E-01 0.462890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173539E-04 0.214019E-05 0.193378E-03 + Hartree pot. SCF incomplete : 0.149222E-05 -0.301175E-05 -0.592295E-06 + Pulay + GGA : 0.367661E-01 -0.269636E-01 -0.463942E+00 + Van der Waals : -0.141351E-04 -0.359594E-04 -0.217670E-03 + ---------------------------------------------------------------- + Total forces( 287) : 0.110528E-03 -0.570450E-04 -0.107706E-02 + atom # 288 + Hellmann-Feynman : -0.196613E-01 0.113790E-01 -0.383670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120381E-04 -0.695508E-05 -0.125539E-03 + Hartree pot. SCF incomplete : 0.167583E-06 -0.262666E-06 0.750798E-05 + Pulay + GGA : 0.197778E-01 -0.114416E-01 0.382454E+00 + Van der Waals : -0.584818E-04 0.305724E-04 0.346381E-03 + ---------------------------------------------------------------- + Total forces( 288) : 0.702052E-04 -0.392481E-04 -0.987755E-03 + atom # 289 + Hellmann-Feynman : -0.133714E-02 0.756067E-03 0.586321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270656E-05 0.693694E-06 0.373781E-03 + Hartree pot. SCF incomplete : 0.448485E-06 -0.256535E-06 0.693216E-06 + Pulay + GGA : 0.137891E-02 -0.739973E-03 -0.591923E+00 + Van der Waals : -0.810452E-04 0.275693E-04 0.255143E-03 + ---------------------------------------------------------------- + Total forces( 289) : -0.415306E-04 0.441005E-04 -0.497290E-02 + atom # 290 + Hellmann-Feynman : -0.208936E-01 0.227020E-01 -0.414916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.790546E-05 -0.919436E-05 -0.242952E-03 + Hartree pot. SCF incomplete : -0.490119E-07 0.115474E-06 -0.667780E-06 + Pulay + GGA : 0.208679E-01 -0.227560E-01 0.412655E+00 + Van der Waals : -0.952294E-04 -0.334721E-04 0.190729E-03 + ---------------------------------------------------------------- + Total forces( 290) : -0.113065E-03 -0.965110E-04 -0.231409E-02 + atom # 291 + Hellmann-Feynman : -0.266050E-01 0.153140E-01 0.110251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187553E-04 -0.118621E-04 -0.143943E-03 + Hartree pot. SCF incomplete : -0.295054E-06 0.168517E-06 0.161412E-05 + Pulay + GGA : 0.265629E-01 -0.152648E-01 -0.113899E+00 + Van der Waals : -0.168290E-04 0.105801E-05 0.108710E-03 + ---------------------------------------------------------------- + Total forces( 291) : -0.404103E-04 0.385333E-04 -0.368229E-02 + atom # 292 + Hellmann-Feynman : -0.119823E+00 0.690810E-01 -0.143132E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278905E-03 0.199873E-03 0.590373E-02 + Hartree pot. SCF incomplete : 0.443100E-06 -0.247767E-06 -0.126998E-05 + Pulay + GGA : 0.119799E+00 -0.690883E-01 0.143920E+02 + Van der Waals : 0.109462E-04 0.344888E-05 -0.885295E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.292110E-03 0.195790E-03 -0.383542E-02 + atom # 293 + Hellmann-Feynman : -0.698294E-01 -0.341938E-01 0.238438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367689E-06 -0.458685E-04 0.205222E-02 + Hartree pot. SCF incomplete : -0.163392E-06 0.287314E-06 -0.225936E-07 + Pulay + GGA : 0.697047E-01 0.342589E-01 -0.248115E+00 + Van der Waals : 0.869297E-04 0.861070E-04 0.267167E-02 + ---------------------------------------------------------------- + Total forces( 293) : -0.375580E-04 0.105668E-03 -0.495291E-02 + atom # 294 + Hellmann-Feynman : -0.181595E-01 0.103176E-01 -0.179690E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169707E-03 0.115003E-03 -0.651366E-02 + Hartree pot. SCF incomplete : 0.958578E-07 -0.602854E-07 0.184456E-05 + Pulay + GGA : 0.182785E-01 -0.103987E-01 0.185806E+01 + Van der Waals : 0.123886E-03 -0.476048E-04 -0.582294E-01 + ---------------------------------------------------------------- + Total forces( 294) : 0.732385E-04 -0.138074E-04 -0.358106E-02 + atom # 295 + Hellmann-Feynman : -0.246838E-01 -0.186947E-02 0.192450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849986E-04 0.181529E-03 0.533609E-02 + Hartree pot. SCF incomplete : 0.744371E-06 -0.326866E-06 0.443382E-06 + Pulay + GGA : 0.242484E-01 0.163545E-02 -0.193281E+01 + Van der Waals : 0.538237E-04 -0.186254E-04 0.586051E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.465835E-03 -0.714478E-04 0.556396E-01 + atom # 296 + Hellmann-Feynman : -0.766219E-01 -0.148443E+00 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147335E-03 0.288785E-03 -0.273436E-02 + Hartree pot. SCF incomplete : -0.190049E-06 -0.574927E-06 0.178457E-05 + Pulay + GGA : 0.746203E-01 0.143200E+00 -0.143025E+02 + Van der Waals : -0.577183E-04 -0.315741E-05 0.884500E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.191218E-02 -0.495826E-02 0.149879E-01 + atom # 297 + Hellmann-Feynman : -0.149186E-01 0.719607E-01 -0.101982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.808607E-05 0.581037E-05 0.522919E-04 + Hartree pot. SCF incomplete : -0.321538E-05 0.242646E-05 -0.388142E-05 + Pulay + GGA : 0.149024E-01 -0.720529E-01 0.100948E+00 + Van der Waals : 0.111263E-04 -0.587094E-04 -0.126842E-04 + ---------------------------------------------------------------- + Total forces( 297) : -0.163544E-04 -0.142675E-03 -0.998224E-03 + atom # 298 + Hellmann-Feynman : 0.317437E-01 -0.183286E-01 -0.191486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223268E-06 -0.810947E-08 -0.140965E-02 + Hartree pot. SCF incomplete : -0.283275E-06 0.157870E-06 -0.131250E-05 + Pulay + GGA : -0.295023E-01 0.169893E-01 0.164580E+00 + Van der Waals : -0.295658E-05 0.231808E-05 -0.347958E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.223788E-02 -0.133687E-02 -0.317964E-01 + atom # 299 + Hellmann-Feynman : -0.239633E-01 0.176203E-01 -0.671177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178984E-05 -0.353866E-05 -0.277182E-03 + Hartree pot. SCF incomplete : -0.232153E-06 -0.157654E-05 0.923903E-06 + Pulay + GGA : 0.229781E-01 -0.168866E-01 0.655647E+00 + Van der Waals : -0.202095E-04 0.155200E-04 -0.276987E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.100749E-02 0.744106E-03 -0.160832E-01 + atom # 300 + Hellmann-Feynman : -0.339455E-01 0.238741E-01 0.533774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160580E-04 -0.883241E-05 0.840664E-04 + Hartree pot. SCF incomplete : 0.393499E-06 -0.156270E-05 -0.261692E-05 + Pulay + GGA : 0.340410E-01 -0.240940E-01 -0.535812E+00 + Van der Waals : -0.418094E-04 0.765444E-04 -0.420549E-03 + ---------------------------------------------------------------- + Total forces( 300) : 0.380949E-04 -0.153745E-03 -0.237746E-02 + atom # 301 + Hellmann-Feynman : 0.276493E-01 -0.159438E-01 0.450224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.935394E-05 -0.460423E-05 0.209967E-03 + Hartree pot. SCF incomplete : -0.250512E-05 0.328276E-06 -0.742315E-06 + Pulay + GGA : -0.276032E-01 0.159184E-01 -0.451674E+00 + Van der Waals : -0.115025E-03 0.652123E-04 -0.211991E-03 + ---------------------------------------------------------------- + Total forces( 301) : -0.620783E-04 0.355659E-04 -0.145286E-02 + atom # 302 + Hellmann-Feynman : 0.707728E-03 0.701271E-01 -0.413784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751486E-06 0.541984E-05 -0.116609E-03 + Hartree pot. SCF incomplete : -0.148695E-05 0.337080E-05 0.269072E-05 + Pulay + GGA : -0.619215E-03 -0.703258E-01 0.412020E+00 + Van der Waals : -0.221600E-04 -0.157526E-04 0.378718E-03 + ---------------------------------------------------------------- + Total forces( 302) : 0.641141E-04 -0.205646E-03 -0.149900E-02 + atom # 303 + Hellmann-Feynman : 0.615478E-01 0.115396E+00 0.607734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.761160E-05 0.205224E-04 0.251852E-03 + Hartree pot. SCF incomplete : -0.127282E-06 -0.376547E-06 0.544755E-06 + Pulay + GGA : -0.614144E-01 -0.115519E+00 -0.613305E+00 + Van der Waals : -0.192644E-03 -0.453606E-04 0.306653E-03 + ---------------------------------------------------------------- + Total forces( 303) : -0.669619E-04 -0.149131E-03 -0.501129E-02 + atom # 304 + Hellmann-Feynman : -0.400710E-01 0.232145E-01 -0.457141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158957E-04 0.870568E-05 -0.298187E-03 + Hartree pot. SCF incomplete : 0.146134E-06 -0.840734E-07 0.707775E-06 + Pulay + GGA : 0.401661E-01 -0.232445E-01 0.454622E+00 + Van der Waals : -0.139720E-03 0.651787E-04 0.181650E-03 + ---------------------------------------------------------------- + Total forces( 304) : -0.603525E-04 0.438831E-04 -0.263483E-02 + atom # 305 + Hellmann-Feynman : -0.247736E-02 0.363682E-01 0.182741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185117E-04 0.494497E-06 -0.187824E-03 + Hartree pot. SCF incomplete : -0.306276E-06 -0.582009E-07 0.785550E-06 + Pulay + GGA : 0.256266E-02 -0.363554E-01 -0.186427E+00 + Van der Waals : -0.781401E-04 0.457982E-04 -0.107190E-04 + ---------------------------------------------------------------- + Total forces( 305) : -0.116574E-04 0.590176E-04 -0.388379E-02 + atom # 306 + Hellmann-Feynman : 0.832267E-01 0.657993E-01 -0.142324E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104969E-03 0.982125E-05 0.615620E-02 + Hartree pot. SCF incomplete : 0.271447E-06 -0.224655E-06 -0.126606E-05 + Pulay + GGA : -0.830159E-01 -0.645352E-01 0.143108E+02 + Van der Waals : -0.349305E-03 -0.277457E-03 -0.884429E-01 + ---------------------------------------------------------------- + Total forces( 306) : -0.333535E-04 0.996252E-03 -0.387185E-02 + atom # 307 + Hellmann-Feynman : -0.202689E-01 0.115830E-01 0.184939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373900E-04 -0.238895E-04 0.201355E-02 + Hartree pot. SCF incomplete : -0.155370E-06 0.901847E-07 -0.189813E-06 + Pulay + GGA : 0.202445E-01 -0.115122E-01 -0.194717E+00 + Van der Waals : -0.121450E-03 0.508137E-04 0.292018E-02 + ---------------------------------------------------------------- + Total forces( 307) : -0.108647E-03 0.978076E-04 -0.484370E-02 + atom # 308 + Hellmann-Feynman : -0.245476E-01 -0.562621E-02 -0.190665E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.616485E-03 0.477005E-03 -0.657721E-02 + Hartree pot. SCF incomplete : -0.292554E-06 -0.405092E-06 0.162746E-05 + Pulay + GGA : 0.249279E-01 0.531676E-02 0.196708E+01 + Van der Waals : -0.240730E-03 -0.235739E-04 -0.583478E-01 + ---------------------------------------------------------------- + Total forces( 308) : -0.477125E-03 0.143577E-03 -0.450026E-02 + atom # 309 + Hellmann-Feynman : -0.166823E+00 -0.961345E-01 0.187465E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242846E-03 0.121373E-03 0.539442E-02 + Hartree pot. SCF incomplete : 0.776019E-06 0.131860E-06 0.139898E-05 + Pulay + GGA : 0.161048E+00 0.927980E-01 -0.188459E+01 + Van der Waals : 0.595530E-04 -0.109128E-04 0.585913E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.547244E-02 -0.322594E-02 0.540476E-01 + atom # 310 + Hellmann-Feynman : -0.110176E+00 -0.969419E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590718E-03 0.359285E-03 -0.198481E-02 + Hartree pot. SCF incomplete : 0.400695E-06 0.345890E-06 0.341450E-06 + Pulay + GGA : 0.106532E+00 0.926873E-01 -0.144489E+02 + Van der Waals : -0.958723E-04 -0.169798E-04 0.884720E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.314874E-02 -0.391201E-02 0.214302E-01 + atom # 311 + Hellmann-Feynman : -0.280576E-01 -0.161934E-01 -0.107075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118993E-04 0.765673E-05 0.408688E-04 + Hartree pot. SCF incomplete : -0.176492E-06 0.286251E-07 -0.125645E-05 + Pulay + GGA : 0.280764E-01 0.162046E-01 0.106138E+00 + Van der Waals : 0.491807E-04 0.286262E-04 0.843359E-04 + ---------------------------------------------------------------- + Total forces( 311) : 0.797385E-04 0.474635E-04 -0.813647E-03 + atom # 312 + Hellmann-Feynman : -0.728207E-01 0.142328E-01 -0.153411E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349905E-05 -0.580392E-05 -0.143971E-02 + Hartree pot. SCF incomplete : -0.144765E-06 0.439337E-06 -0.166293E-05 + Pulay + GGA : 0.704439E-01 -0.130362E-01 0.127491E+00 + Van der Waals : 0.868211E-06 0.463300E-06 -0.347906E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.237958E-02 0.119178E-02 -0.308398E-01 + atom # 313 + Hellmann-Feynman : -0.602512E-01 -0.450758E-01 -0.702600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139503E-05 0.359965E-05 -0.270210E-03 + Hartree pot. SCF incomplete : 0.737446E-06 -0.662844E-06 0.188364E-05 + Pulay + GGA : 0.583304E-01 0.451632E-01 0.683323E+00 + Van der Waals : 0.911166E-05 -0.212776E-05 -0.256433E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.190959E-02 0.882330E-04 -0.198022E-01 + atom # 314 + Hellmann-Feynman : -0.682469E-01 -0.393242E-01 0.558885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836585E-05 0.488967E-05 0.980473E-04 + Hartree pot. SCF incomplete : 0.196881E-06 0.382347E-06 -0.661432E-06 + Pulay + GGA : 0.679332E-01 0.391436E-01 -0.561353E+00 + Van der Waals : -0.345605E-04 -0.154346E-04 -0.456843E-03 + ---------------------------------------------------------------- + Total forces( 314) : -0.339674E-03 -0.190772E-03 -0.282707E-02 + atom # 315 + Hellmann-Feynman : -0.745345E-02 0.942328E-02 0.454852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.903837E-05 0.362944E-05 0.215237E-03 + Hartree pot. SCF incomplete : -0.467334E-06 -0.103406E-05 -0.487128E-06 + Pulay + GGA : 0.742612E-02 -0.945894E-02 -0.456397E+00 + Van der Waals : 0.199651E-04 -0.123528E-04 -0.216829E-03 + ---------------------------------------------------------------- + Total forces( 315) : -0.168673E-04 -0.454108E-04 -0.154637E-02 + atom # 316 + Hellmann-Feynman : -0.151229E-01 -0.643603E-01 -0.461511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352806E-05 0.748436E-06 -0.116029E-03 + Hartree pot. SCF incomplete : -0.881647E-06 -0.321212E-06 -0.562125E-06 + Pulay + GGA : 0.149802E-01 0.641597E-01 0.459426E+00 + Van der Waals : -0.159124E-04 0.589564E-04 0.399066E-03 + ---------------------------------------------------------------- + Total forces( 316) : -0.155973E-03 -0.141200E-03 -0.180203E-02 + atom # 317 + Hellmann-Feynman : 0.103479E+00 0.597226E-01 0.721810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.619639E-04 0.356421E-04 0.365189E-03 + Hartree pot. SCF incomplete : -0.925793E-07 0.776716E-07 0.112707E-05 + Pulay + GGA : -0.102169E+00 -0.589868E-01 -0.725298E+00 + Van der Waals : -0.116543E-03 -0.339228E-04 0.364780E-03 + ---------------------------------------------------------------- + Total forces( 317) : 0.125503E-02 0.737621E-03 -0.275625E-02 + atom # 318 + Hellmann-Feynman : -0.925271E-02 -0.950344E-01 -0.521745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164236E-04 0.162415E-05 -0.245665E-03 + Hartree pot. SCF incomplete : -0.249802E-06 0.592024E-07 0.182866E-05 + Pulay + GGA : 0.930481E-02 0.949529E-01 0.518701E+00 + Van der Waals : -0.342705E-04 0.159975E-03 0.278960E-03 + ---------------------------------------------------------------- + Total forces( 318) : 0.116156E-05 0.801176E-04 -0.300937E-02 + atom # 319 + Hellmann-Feynman : 0.899112E-02 -0.119593E+00 0.119415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985222E-05 -0.578832E-05 -0.122474E-03 + Hartree pot. SCF incomplete : 0.334259E-06 -0.947042E-07 -0.220509E-06 + Pulay + GGA : -0.896633E-02 0.119523E+00 -0.122657E+00 + Van der Waals : -0.563840E-04 0.256636E-03 0.288558E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.214111E-04 0.180435E-03 -0.307680E-02 + atom # 320 + Hellmann-Feynman : 0.357767E-01 0.205393E-01 -0.141545E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840050E-05 0.332053E-04 0.667835E-02 + Hartree pot. SCF incomplete : 0.809646E-06 0.508107E-06 -0.148023E-05 + Pulay + GGA : -0.338492E-01 -0.194135E-01 0.142323E+02 + Van der Waals : -0.475583E-03 -0.296427E-03 -0.883749E-01 + ---------------------------------------------------------------- + Total forces( 320) : 0.144432E-02 0.863087E-03 -0.384385E-02 + atom # 321 + Hellmann-Feynman : 0.727534E-01 0.859056E-01 0.248493E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.485511E-04 0.103231E-03 0.207884E-02 + Hartree pot. SCF incomplete : 0.109917E-07 -0.182481E-06 -0.700860E-06 + Pulay + GGA : -0.718052E-01 -0.854294E-01 -0.257508E+00 + Van der Waals : -0.146633E-03 0.299580E-04 0.278221E-02 + ---------------------------------------------------------------- + Total forces( 321) : 0.850086E-03 0.609196E-03 -0.415507E-02 + atom # 322 + Hellmann-Feynman : 0.739197E-01 0.738308E-01 -0.211563E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114796E-02 0.387975E-03 -0.694147E-02 + Hartree pot. SCF incomplete : 0.293252E-06 0.385761E-06 0.201357E-05 + Pulay + GGA : -0.704666E-01 -0.728987E-01 0.217754E+01 + Van der Waals : -0.193085E-03 0.143558E-03 -0.580552E-01 + ---------------------------------------------------------------- + Total forces( 322) : 0.211233E-02 0.146404E-02 -0.308240E-02 + atom # 323 + Hellmann-Feynman : -0.141179E-01 -0.202394E-01 0.192440E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131178E-03 -0.192435E-03 0.533629E-02 + Hartree pot. SCF incomplete : 0.263574E-07 0.107132E-05 0.822358E-06 + Pulay + GGA : 0.136984E-01 0.199723E-01 -0.193271E+01 + Van der Waals : 0.488320E-04 -0.127050E-04 0.586018E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.239510E-03 -0.471184E-03 0.556301E-01 + atom # 324 + Hellmann-Feynman : -0.139182E+00 -0.468025E-01 0.143839E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.642047E-03 0.270380E-03 -0.198479E-02 + Hartree pot. SCF incomplete : 0.656221E-06 0.450103E-07 -0.293730E-06 + Pulay + GGA : 0.133678E+00 0.457673E-01 -0.144490E+02 + Van der Waals : -0.102728E-03 -0.530808E-05 0.884733E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.496387E-02 -0.770037E-03 0.214333E-01 + atom # 325 + Hellmann-Feynman : 0.548483E-01 -0.489160E-01 -0.102024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574114E-06 -0.885887E-05 0.516280E-04 + Hartree pot. SCF incomplete : 0.822045E-06 -0.178013E-05 -0.242832E-05 + Pulay + GGA : -0.549395E-01 0.489453E-01 0.100990E+00 + Van der Waals : -0.425812E-04 0.399154E-04 -0.137858E-04 + ---------------------------------------------------------------- + Total forces( 325) : -0.132466E-03 0.585789E-04 -0.998310E-03 + atom # 326 + Hellmann-Feynman : -0.240443E-01 -0.701209E-01 -0.153344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672870E-05 -0.252553E-06 -0.143978E-02 + Hartree pot. SCF incomplete : 0.241679E-06 -0.210732E-06 -0.943246E-06 + Pulay + GGA : 0.239315E-01 0.674037E-01 0.127427E+00 + Van der Waals : 0.101704E-05 0.497137E-06 -0.347915E-02 + ---------------------------------------------------------------- + Total forces( 326) : -0.118327E-03 -0.271723E-02 -0.308370E-01 + atom # 327 + Hellmann-Feynman : -0.692035E-01 -0.297080E-01 -0.702525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365251E-05 -0.380592E-06 -0.270163E-03 + Hartree pot. SCF incomplete : -0.109008E-06 0.850502E-06 0.130243E-05 + Pulay + GGA : 0.683463E-01 0.279518E-01 0.683254E+00 + Van der Waals : 0.269031E-05 0.903771E-05 -0.256205E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.850902E-03 -0.174676E-02 -0.197965E-01 + atom # 328 + Hellmann-Feynman : 0.369888E-02 -0.413990E-01 0.533779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164161E-04 -0.104541E-04 0.823804E-04 + Hartree pot. SCF incomplete : -0.823472E-06 -0.541419E-06 -0.862209E-06 + Pulay + GGA : -0.384615E-02 0.416051E-01 -0.535827E+00 + Van der Waals : 0.465980E-04 -0.737539E-04 -0.409139E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.117912E-03 0.121355E-03 -0.237569E-02 + atom # 329 + Hellmann-Feynman : 0.448305E-02 -0.111529E-01 0.454826E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202362E-05 -0.875880E-05 0.215101E-03 + Hartree pot. SCF incomplete : -0.103807E-06 0.100684E-05 -0.982300E-06 + Pulay + GGA : -0.453149E-02 0.111479E-01 -0.456369E+00 + Van der Waals : 0.532249E-06 0.230098E-04 -0.215954E-03 + ---------------------------------------------------------------- + Total forces( 329) : -0.500358E-04 0.102229E-04 -0.154506E-02 + atom # 330 + Hellmann-Feynman : -0.633435E-01 0.191012E-01 -0.461499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237252E-05 0.274930E-05 -0.116292E-03 + Hartree pot. SCF incomplete : -0.805387E-06 -0.133381E-06 -0.113278E-05 + Pulay + GGA : 0.630969E-01 -0.191223E-01 0.459417E+00 + Van der Waals : 0.421756E-04 -0.412240E-04 0.400005E-03 + ---------------------------------------------------------------- + Total forces( 330) : -0.202864E-03 -0.597717E-04 -0.179958E-02 + atom # 331 + Hellmann-Feynman : 0.130778E+00 -0.435604E-02 0.607715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144753E-04 -0.149215E-04 0.250559E-03 + Hartree pot. SCF incomplete : -0.381909E-06 0.106561E-07 0.701847E-06 + Pulay + GGA : -0.130884E+00 0.456282E-02 -0.613284E+00 + Van der Waals : -0.105784E-03 -0.143201E-03 0.296254E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.197743E-03 0.486675E-04 -0.502134E-02 + atom # 332 + Hellmann-Feynman : -0.869544E-01 0.395787E-01 -0.521737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718313E-05 -0.161537E-04 -0.246777E-03 + Hartree pot. SCF incomplete : -0.888467E-07 -0.333193E-06 0.157784E-05 + Pulay + GGA : 0.869033E-01 -0.394955E-01 0.518679E+00 + Van der Waals : 0.123375E-03 -0.912713E-04 0.293650E-03 + ---------------------------------------------------------------- + Total forces( 332) : 0.650628E-04 -0.245803E-04 -0.300912E-02 + atom # 333 + Hellmann-Feynman : -0.992053E-01 0.675388E-01 0.119420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895839E-06 0.103030E-04 -0.124100E-03 + Hartree pot. SCF incomplete : 0.330265E-06 -0.110018E-06 0.126595E-07 + Pulay + GGA : 0.991499E-01 -0.674979E-01 -0.122684E+00 + Van der Waals : 0.185186E-03 -0.133707E-03 0.301141E-03 + ---------------------------------------------------------------- + Total forces( 333) : 0.129199E-03 -0.825692E-04 -0.308696E-02 + atom # 334 + Hellmann-Feynman : 0.985678E-01 0.393255E-01 -0.142326E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.340550E-04 0.147873E-03 0.617200E-02 + Hartree pot. SCF incomplete : 0.213126E-06 0.530467E-06 -0.104192E-05 + Pulay + GGA : -0.973786E-01 -0.397484E-01 0.143110E+02 + Van der Waals : -0.406148E-03 -0.212690E-03 -0.884724E-01 + ---------------------------------------------------------------- + Total forces( 334) : 0.817316E-03 -0.487154E-03 -0.386996E-02 + atom # 335 + Hellmann-Feynman : 0.110979E+00 0.199847E-01 0.248437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114285E-03 -0.674033E-05 0.207858E-02 + Hartree pot. SCF incomplete : -0.627483E-07 0.217912E-06 -0.838809E-06 + Pulay + GGA : -0.110122E+00 -0.193993E-01 -0.257447E+00 + Van der Waals : -0.445133E-04 -0.122203E-03 0.277546E-02 + ---------------------------------------------------------------- + Total forces( 335) : 0.926426E-03 0.456698E-03 -0.415648E-02 + atom # 336 + Hellmann-Feynman : 0.101289E+00 0.269253E-01 -0.211553E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257234E-03 -0.116056E-02 -0.692411E-02 + Hartree pot. SCF incomplete : 0.476968E-06 0.376710E-07 0.217017E-05 + Pulay + GGA : -0.987279E-01 -0.245001E-01 0.217742E+01 + Van der Waals : -0.121144E-04 -0.144652E-03 -0.580637E-01 + ---------------------------------------------------------------- + Total forces( 336) : 0.229223E-02 0.112002E-02 -0.308855E-02 + atom # 337 + Hellmann-Feynman : -0.816469E-01 -0.225378E-01 0.191172E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288792E-03 -0.265798E-03 0.524581E-02 + Hartree pot. SCF incomplete : 0.258987E-06 0.559592E-06 0.125627E-06 + Pulay + GGA : 0.779596E-01 0.226150E-01 -0.192188E+01 + Van der Waals : 0.485861E-04 -0.994776E-05 0.585708E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.334968E-02 -0.197995E-03 0.536490E-01 + atom # 338 + Hellmann-Feynman : -0.159139E+00 -0.232896E-01 0.144639E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.707895E-03 -0.196878E-03 -0.122569E-02 + Hartree pot. SCF incomplete : 0.188055E-06 0.338546E-07 0.204413E-05 + Pulay + GGA : 0.152223E+00 0.227274E-01 -0.145251E+02 + Van der Waals : -0.106780E-03 0.328597E-04 0.885167E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.631379E-02 -0.726133E-03 0.261882E-01 + atom # 339 + Hellmann-Feynman : -0.131955E-02 -0.759296E-01 -0.159124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436914E-06 0.106349E-04 0.308115E-04 + Hartree pot. SCF incomplete : 0.130360E-05 0.725477E-07 -0.150171E-05 + Pulay + GGA : 0.122237E-02 0.760175E-01 0.158348E+00 + Van der Waals : 0.159790E-04 0.162375E-05 0.107385E-03 + ---------------------------------------------------------------- + Total forces( 339) : -0.803264E-04 0.100297E-03 -0.639187E-03 + atom # 340 + Hellmann-Feynman : -0.541150E-01 0.546611E-02 -0.207881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239771E-04 0.159128E-04 -0.142723E-02 + Hartree pot. SCF incomplete : -0.276592E-07 -0.583904E-07 -0.641649E-06 + Pulay + GGA : 0.524376E-01 -0.465594E-02 0.178221E+00 + Van der Waals : -0.731153E-05 -0.373464E-05 -0.346607E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.170873E-02 0.822287E-03 -0.345536E-01 + atom # 341 + Hellmann-Feynman : -0.570988E-01 -0.162936E-01 -0.679373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269020E-04 0.122012E-04 -0.282874E-03 + Hartree pot. SCF incomplete : 0.105184E-05 -0.296818E-06 0.845992E-06 + Pulay + GGA : 0.553138E-01 0.155033E-01 0.661566E+00 + Van der Waals : 0.768830E-05 -0.575168E-05 -0.265913E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.180316E-02 -0.784197E-03 -0.183549E-01 + atom # 342 + Hellmann-Feynman : -0.817734E-02 -0.580969E-01 0.427456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621180E-05 0.427671E-05 0.113207E-03 + Hartree pot. SCF incomplete : -0.565629E-06 0.509478E-06 -0.175619E-05 + Pulay + GGA : 0.795993E-02 0.581805E-01 -0.429310E+00 + Van der Waals : 0.810439E-04 -0.272801E-04 -0.343785E-03 + ---------------------------------------------------------------- + Total forces( 342) : -0.130713E-03 0.611350E-04 -0.208610E-02 + atom # 343 + Hellmann-Feynman : 0.151759E-01 -0.579044E-02 0.444339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142526E-04 0.117654E-04 0.179925E-03 + Hartree pot. SCF incomplete : 0.140356E-05 -0.325669E-06 -0.904777E-06 + Pulay + GGA : -0.154157E-01 0.574928E-02 -0.445790E+00 + Van der Waals : -0.207741E-05 -0.770697E-04 -0.135426E-03 + ---------------------------------------------------------------- + Total forces( 343) : -0.226259E-03 -0.106794E-03 -0.140745E-02 + atom # 344 + Hellmann-Feynman : 0.146743E-01 -0.741110E-01 -0.488463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.718518E-05 0.901841E-05 -0.115431E-03 + Hartree pot. SCF incomplete : -0.168271E-06 0.101192E-05 -0.148202E-05 + Pulay + GGA : -0.149783E-01 0.741732E-01 0.486259E+00 + Van der Waals : 0.209478E-04 0.308573E-04 0.409776E-03 + ---------------------------------------------------------------- + Total forces( 344) : -0.276076E-03 0.103002E-03 -0.191120E-02 + atom # 345 + Hellmann-Feynman : 0.739325E-01 -0.176539E-01 0.765462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352955E-04 -0.884258E-05 0.211468E-03 + Hartree pot. SCF incomplete : -0.694093E-07 0.275306E-06 0.134530E-05 + Pulay + GGA : -0.739564E-01 0.177997E-01 -0.771332E+00 + Van der Waals : 0.150361E-03 -0.132580E-03 0.275296E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.911824E-04 0.468825E-05 -0.538195E-02 + atom # 346 + Hellmann-Feynman : -0.585584E-01 -0.190949E-01 -0.477657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126794E-04 -0.216738E-05 -0.218336E-03 + Hartree pot. SCF incomplete : 0.904209E-08 -0.276403E-06 0.159407E-05 + Pulay + GGA : 0.583134E-01 0.190415E-01 0.474686E+00 + Van der Waals : 0.161888E-03 -0.151243E-03 0.267565E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.704773E-04 -0.207052E-03 -0.292047E-02 + atom # 347 + Hellmann-Feynman : 0.603402E-03 -0.344816E-01 0.153678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867148E-05 -0.428381E-05 -0.169817E-03 + Hartree pot. SCF incomplete : -0.461396E-06 0.276635E-06 -0.158718E-06 + Pulay + GGA : -0.478129E-03 0.345155E-01 -0.157697E+00 + Van der Waals : 0.189365E-03 -0.135439E-03 0.234285E-03 + ---------------------------------------------------------------- + Total forces( 347) : 0.305506E-03 -0.105554E-03 -0.395458E-02 + atom # 348 + Hellmann-Feynman : 0.999735E-01 -0.576851E-01 -0.142923E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125488E-03 -0.158784E-02 0.893461E-02 + Hartree pot. SCF incomplete : 0.171382E-06 0.316639E-06 -0.118416E-05 + Pulay + GGA : -0.101834E+00 0.593255E-01 0.143672E+02 + Van der Waals : 0.558155E-03 -0.141943E-03 -0.877993E-01 + ---------------------------------------------------------------- + Total forces( 348) : -0.117712E-02 -0.891168E-04 -0.397162E-02 + atom # 349 + Hellmann-Feynman : 0.190587E+00 0.207930E-01 0.258551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155431E-04 0.114746E-04 0.181259E-02 + Hartree pot. SCF incomplete : -0.245657E-06 -0.244619E-06 -0.124289E-05 + Pulay + GGA : -0.190187E+00 -0.209476E-01 -0.269084E+00 + Van der Waals : -0.894274E-04 -0.265578E-03 0.240905E-02 + ---------------------------------------------------------------- + Total forces( 349) : 0.295009E-03 -0.408920E-03 -0.631274E-02 + atom # 350 + Hellmann-Feynman : 0.253028E+00 -0.307001E-01 -0.199844E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.565700E-03 -0.160282E-02 -0.843854E-02 + Hartree pot. SCF incomplete : 0.405186E-06 0.286136E-06 0.144888E-05 + Pulay + GGA : -0.255891E+00 0.331028E-01 0.205707E+01 + Van der Waals : 0.340593E-03 -0.534093E-03 -0.574119E-01 + ---------------------------------------------------------------- + Total forces( 350) : -0.195616E-02 0.266136E-03 -0.721522E-02 + atom # 351 + Hellmann-Feynman : 0.835388E-02 -0.467177E-02 0.182534E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147205E-03 -0.103669E-03 0.546327E-02 + Hartree pot. SCF incomplete : 0.637737E-06 -0.371456E-06 0.247703E-06 + Pulay + GGA : -0.914576E-02 0.512662E-02 -0.183456E+01 + Van der Waals : 0.384635E-04 -0.214575E-04 0.586150E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.605568E-03 0.329345E-03 0.548580E-01 + atom # 352 + Hellmann-Feynman : -0.880303E-01 0.509159E-01 0.144701E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432628E-03 -0.290456E-03 -0.223029E-02 + Hartree pot. SCF incomplete : -0.186067E-06 0.990843E-07 0.913160E-06 + Pulay + GGA : 0.839624E-01 -0.485651E-01 -0.145310E+02 + Van der Waals : -0.786047E-04 0.456279E-04 0.884620E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.371411E-02 0.210607E-02 0.253520E-01 + atom # 353 + Hellmann-Feynman : -0.345668E-03 0.200690E-03 -0.120469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489839E-05 0.323802E-05 0.577604E-04 + Hartree pot. SCF incomplete : 0.400196E-05 -0.233597E-05 -0.655230E-05 + Pulay + GGA : 0.332348E-03 -0.193569E-03 0.119696E+00 + Van der Waals : 0.205416E-04 -0.109979E-04 -0.619366E-05 + ---------------------------------------------------------------- + Total forces( 353) : 0.632519E-05 -0.297496E-05 -0.728182E-03 + atom # 354 + Hellmann-Feynman : -0.433679E-01 -0.312540E-01 -0.240522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105583E-04 -0.168780E-04 -0.141511E-02 + Hartree pot. SCF incomplete : 0.191043E-06 -0.247844E-06 -0.146748E-05 + Pulay + GGA : 0.409279E-01 0.300546E-01 0.211233E+00 + Van der Waals : 0.552075E-05 -0.624139E-05 -0.347650E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.242367E-02 -0.122272E-02 -0.341821E-01 + atom # 355 + Hellmann-Feynman : 0.302999E-01 -0.175356E-01 -0.673553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102374E-04 -0.591497E-05 -0.282359E-03 + Hartree pot. SCF incomplete : -0.102083E-05 0.613971E-06 0.253722E-05 + Pulay + GGA : -0.297057E-01 0.171589E-01 0.654616E+00 + Van der Waals : -0.126671E-04 0.669246E-05 -0.283978E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.590699E-03 -0.375348E-03 -0.195010E-01 + atom # 356 + Hellmann-Feynman : 0.847248E-01 -0.488748E-01 0.422091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.613707E-05 -0.415563E-05 0.592396E-04 + Hartree pot. SCF incomplete : -0.212872E-05 0.123993E-05 -0.422992E-05 + Pulay + GGA : -0.847836E-01 0.489130E-01 -0.423362E+00 + Van der Waals : -0.334093E-04 0.204062E-04 -0.344773E-03 + ---------------------------------------------------------------- + Total forces( 356) : -0.881948E-04 0.556904E-04 -0.156070E-02 + atom # 357 + Hellmann-Feynman : -0.497794E-02 -0.452114E-01 0.462870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.731253E-05 -0.157311E-04 0.193237E-03 + Hartree pot. SCF incomplete : 0.298506E-06 -0.408436E-06 -0.572242E-06 + Pulay + GGA : 0.492606E-02 0.453446E-01 -0.463922E+00 + Van der Waals : 0.385666E-04 0.733131E-05 -0.216460E-03 + ---------------------------------------------------------------- + Total forces( 357) : -0.570534E-05 0.124373E-03 -0.107601E-02 + atom # 358 + Hellmann-Feynman : -0.114495E-01 0.654868E-02 -0.387182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144444E-04 -0.885587E-05 -0.107648E-03 + Hartree pot. SCF incomplete : 0.946563E-06 -0.595980E-06 0.465916E-06 + Pulay + GGA : 0.112896E-01 -0.645588E-02 0.385664E+00 + Van der Waals : 0.681146E-04 -0.390103E-04 0.353097E-03 + ---------------------------------------------------------------- + Total forces( 358) : -0.764097E-04 0.443339E-04 -0.127257E-02 + atom # 359 + Hellmann-Feynman : -0.185165E-02 0.101313E-02 0.630932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104812E-04 0.813305E-05 0.375822E-03 + Hartree pot. SCF incomplete : -0.472982E-06 0.273466E-06 0.581613E-06 + Pulay + GGA : 0.192121E-02 -0.104932E-02 -0.636522E+00 + Van der Waals : 0.297677E-04 -0.627387E-05 0.277079E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.883693E-04 -0.340565E-04 -0.493635E-02 + atom # 360 + Hellmann-Feynman : -0.916668E-02 -0.293927E-01 -0.414916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271542E-05 0.970379E-05 -0.242913E-03 + Hartree pot. SCF incomplete : 0.265533E-07 -0.133000E-06 0.173322E-05 + Pulay + GGA : 0.923193E-02 0.294148E-01 0.412654E+00 + Van der Waals : 0.773346E-04 -0.687626E-04 0.189575E-03 + ---------------------------------------------------------------- + Total forces( 360) : 0.145332E-03 -0.370214E-04 -0.231410E-02 + atom # 361 + Hellmann-Feynman : 0.377506E-01 -0.217656E-01 0.102723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181961E-05 -0.368251E-06 -0.228326E-03 + Hartree pot. SCF incomplete : -0.358638E-06 0.206363E-06 -0.443390E-06 + Pulay + GGA : -0.377593E-01 0.217885E-01 -0.106245E+00 + Van der Waals : 0.404111E-04 -0.214956E-04 0.115002E-03 + ---------------------------------------------------------------- + Total forces( 361) : 0.295076E-04 0.115879E-05 -0.363635E-02 + atom # 362 + Hellmann-Feynman : 0.718174E-01 -0.417340E-01 -0.144750E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.476485E-03 -0.236732E-03 0.544585E-02 + Hartree pot. SCF incomplete : -0.496847E-06 0.289213E-06 -0.177497E-05 + Pulay + GGA : -0.721276E-01 0.419056E-01 0.145549E+02 + Van der Waals : -0.183172E-03 0.103151E-03 -0.885066E-01 + ---------------------------------------------------------------- + Total forces( 362) : -0.173260E-04 0.382825E-04 -0.309285E-02 + atom # 363 + Hellmann-Feynman : 0.644709E-01 -0.435382E-01 0.238465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397593E-04 0.288729E-04 0.205293E-02 + Hartree pot. SCF incomplete : -0.137829E-06 -0.309969E-06 -0.301406E-06 + Pulay + GGA : -0.644619E-01 0.434239E-01 -0.248144E+00 + Van der Waals : -0.107334E-03 0.383423E-04 0.267834E-02 + ---------------------------------------------------------------- + Total forces( 363) : -0.586532E-04 -0.474239E-04 -0.494813E-02 + atom # 364 + Hellmann-Feynman : 0.477330E-01 -0.277747E-01 -0.183927E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109275E-02 -0.609119E-03 -0.741178E-02 + Hartree pot. SCF incomplete : 0.323931E-06 -0.201574E-06 0.184595E-05 + Pulay + GGA : -0.488536E-01 0.284127E-01 0.190031E+01 + Van der Waals : -0.236545E-03 0.150100E-03 -0.584501E-01 + ---------------------------------------------------------------- + Total forces( 364) : -0.264061E-03 0.178747E-03 -0.482161E-02 + atom # 365 + Hellmann-Feynman : 0.159748E-04 0.980788E-02 0.182528E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102242E-09 0.151239E-03 0.546337E-02 + Hartree pot. SCF incomplete : 0.377420E-06 0.215771E-06 -0.114201E-05 + Pulay + GGA : -0.153695E-04 -0.107257E-01 -0.183450E+01 + Van der Waals : 0.404493E-04 -0.244728E-04 0.586172E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.414320E-04 -0.790811E-03 0.548573E-01 + atom # 366 + Hellmann-Feynman : 0.283140E-01 0.164201E-01 0.144436E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212514E-03 0.815841E-04 -0.305082E-02 + Hartree pot. SCF incomplete : -0.710521E-06 -0.218540E-06 0.628755E-06 + Pulay + GGA : -0.279956E-01 -0.162383E-01 -0.145047E+02 + Van der Waals : -0.458964E-04 0.149681E-04 0.884336E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.484249E-03 0.278121E-03 0.243635E-01 + atom # 367 + Hellmann-Feynman : -0.111829E-04 -0.401714E-03 -0.120422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.723616E-08 -0.504037E-05 0.579992E-04 + Hartree pot. SCF incomplete : 0.144472E-05 0.736732E-06 -0.905680E-05 + Pulay + GGA : 0.936046E-05 0.390691E-03 0.119649E+00 + Van der Waals : -0.727615E-07 0.222120E-04 -0.708460E-05 + ---------------------------------------------------------------- + Total forces( 367) : -0.443234E-06 0.688539E-05 -0.731190E-03 + atom # 368 + Hellmann-Feynman : 0.537224E-05 0.448249E-04 -0.239456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398838E-08 -0.272612E-07 -0.140145E-02 + Hartree pot. SCF incomplete : 0.114707E-06 -0.691160E-07 0.476415E-06 + Pulay + GGA : -0.587653E-05 -0.861616E-04 0.212708E+00 + Van der Waals : 0.108437E-06 -0.174575E-06 -0.349821E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.285130E-06 -0.416077E-04 -0.316469E-01 + atom # 369 + Hellmann-Feynman : 0.542208E-01 0.312898E-01 -0.648756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205508E-05 -0.111137E-05 -0.287731E-03 + Hartree pot. SCF incomplete : -0.243784E-05 -0.787716E-06 0.225861E-05 + Pulay + GGA : -0.532731E-01 -0.307733E-01 0.634037E+00 + Van der Waals : 0.891066E-05 0.431814E-05 -0.226765E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.952125E-03 0.518889E-03 -0.152311E-01 + atom # 370 + Hellmann-Feynman : 0.589215E-05 0.978222E-01 0.422108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182382E-07 0.754722E-05 0.601828E-04 + Hartree pot. SCF incomplete : -0.653254E-06 -0.770160E-06 0.559069E-07 + Pulay + GGA : -0.438005E-05 -0.978820E-01 -0.423386E+00 + Van der Waals : -0.308684E-06 -0.435413E-04 -0.346576E-03 + ---------------------------------------------------------------- + Total forces( 370) : 0.531924E-06 -0.966028E-04 -0.156451E-02 + atom # 371 + Hellmann-Feynman : 0.102459E-04 0.286289E-04 0.362304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131936E-07 0.468600E-06 0.183719E-03 + Hartree pot. SCF incomplete : 0.507473E-05 -0.174879E-05 -0.417715E-06 + Pulay + GGA : -0.144443E-04 -0.249123E-04 -0.363284E+00 + Van der Waals : -0.149393E-06 -0.150749E-05 -0.128977E-03 + ---------------------------------------------------------------- + Total forces( 371) : 0.713722E-06 0.928932E-06 -0.924779E-03 + atom # 372 + Hellmann-Feynman : 0.196358E-01 0.113904E-01 -0.383667E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120416E-04 -0.695825E-05 -0.125516E-03 + Hartree pot. SCF incomplete : 0.350785E-05 0.220422E-06 0.255028E-05 + Pulay + GGA : -0.197579E-01 -0.114537E-01 0.382456E+00 + Van der Waals : 0.585493E-04 0.304935E-04 0.346254E-03 + ---------------------------------------------------------------- + Total forces( 372) : -0.719976E-04 -0.395345E-04 -0.987732E-03 + atom # 373 + Hellmann-Feynman : -0.104621E-04 -0.213093E-02 0.630922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224219E-07 -0.123321E-04 0.374550E-03 + Hartree pot. SCF incomplete : -0.102494E-06 -0.465253E-06 -0.785826E-07 + Pulay + GGA : 0.743599E-05 0.226144E-02 -0.636520E+00 + Van der Waals : 0.650320E-06 0.122922E-04 0.286406E-03 + ---------------------------------------------------------------- + Total forces( 373) : -0.250069E-05 0.130008E-03 -0.493638E-02 + atom # 374 + Hellmann-Feynman : -0.141092E-04 0.820315E-05 -0.370115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186928E-08 -0.639092E-06 -0.219002E-03 + Hartree pot. SCF incomplete : -0.175573E-07 0.150553E-07 -0.159854E-06 + Pulay + GGA : 0.131642E-04 -0.566789E-07 0.367822E+00 + Van der Waals : 0.468338E-07 -0.307513E-06 0.241506E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.917596E-06 0.721492E-05 -0.227013E-02 + atom # 375 + Hellmann-Feynman : 0.266008E-01 0.153170E-01 0.110278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187715E-04 -0.118638E-04 -0.143949E-03 + Hartree pot. SCF incomplete : 0.274730E-06 0.289650E-07 0.761197E-06 + Pulay + GGA : -0.265618E-01 -0.152678E-01 -0.113927E+00 + Van der Waals : 0.169430E-04 0.102712E-05 0.109130E-03 + ---------------------------------------------------------------- + Total forces( 375) : 0.374657E-04 0.383670E-04 -0.368339E-02 + atom # 376 + Hellmann-Feynman : -0.106219E-03 0.830379E-01 -0.144751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170222E-06 0.591761E-03 0.545076E-02 + Hartree pot. SCF incomplete : -0.596881E-07 -0.470808E-06 -0.200671E-05 + Pulay + GGA : 0.377974E-04 -0.833136E-01 0.145550E+02 + Van der Waals : 0.678730E-04 -0.303080E-03 -0.884924E-01 + ---------------------------------------------------------------- + Total forces( 376) : -0.437976E-06 0.124400E-04 -0.309189E-02 + atom # 377 + Hellmann-Feynman : -0.107716E-04 -0.156838E-03 0.333851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150566E-06 0.308349E-05 0.210056E-02 + Hartree pot. SCF incomplete : 0.855444E-07 -0.506578E-07 0.276168E-06 + Pulay + GGA : 0.659620E-05 0.163165E-03 -0.343597E+00 + Van der Waals : 0.179931E-05 0.987549E-05 0.266406E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.244113E-05 0.192352E-04 -0.498103E-02 + atom # 378 + Hellmann-Feynman : 0.183131E-01 0.103325E-01 -0.179685E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170729E-03 0.114910E-03 -0.651374E-02 + Hartree pot. SCF incomplete : -0.827618E-07 0.526851E-07 0.173842E-05 + Pulay + GGA : -0.183589E-01 -0.104128E-01 0.185799E+01 + Van der Waals : -0.189164E-03 -0.484348E-04 -0.582169E-01 + ---------------------------------------------------------------- + Total forces( 378) : -0.643147E-04 -0.138257E-04 -0.358398E-02 + atom # 379 + Hellmann-Feynman : -0.605102E-01 -0.592136E-01 0.191177E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695719E-04 0.354627E-03 0.524568E-02 + Hartree pot. SCF incomplete : 0.100247E-06 0.793751E-06 -0.159943E-05 + Pulay + GGA : 0.587353E-01 0.559751E-01 -0.192194E+01 + Van der Waals : 0.557338E-04 -0.209409E-04 0.585744E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.178862E-02 -0.290401E-02 0.536531E-01 + atom # 380 + Hellmann-Feynman : -0.141604E-04 -0.101440E+00 0.144703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229799E-08 0.458374E-03 -0.223011E-02 + Hartree pot. SCF incomplete : -0.196972E-06 -0.520236E-06 0.166679E-05 + Pulay + GGA : 0.145950E-04 0.967389E-01 -0.145312E+02 + Van der Waals : -0.359141E-04 -0.263891E-04 0.884603E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.356788E-04 -0.426953E-02 0.253576E-01 + atom # 381 + Hellmann-Feynman : -0.664813E-01 0.368578E-01 -0.159100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849827E-05 -0.460864E-05 0.310885E-04 + Hartree pot. SCF incomplete : -0.135535E-05 0.201077E-05 -0.430072E-05 + Pulay + GGA : 0.665137E-01 -0.369877E-01 0.158329E+00 + Van der Waals : 0.764207E-05 0.129576E-04 0.106286E-03 + ---------------------------------------------------------------- + Total forces( 381) : 0.471940E-04 -0.119554E-03 -0.638507E-03 + atom # 382 + Hellmann-Feynman : -0.487724E-01 -0.218995E-01 -0.240550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922289E-05 0.174828E-04 -0.141491E-02 + Hartree pot. SCF incomplete : 0.201767E-06 0.185605E-06 0.997472E-06 + Pulay + GGA : 0.465476E-01 0.203229E-01 0.211257E+00 + Van der Waals : -0.272132E-05 0.820359E-05 -0.347784E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.223649E-02 -0.155076E-02 -0.341843E-01 + atom # 383 + Hellmann-Feynman : -0.978970E-05 0.350019E-01 -0.673584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588576E-08 0.119187E-04 -0.282160E-03 + Hartree pot. SCF incomplete : -0.505673E-06 -0.661747E-06 -0.102790E-05 + Pulay + GGA : 0.983236E-05 -0.343473E-01 0.654650E+00 + Van der Waals : -0.108867E-06 -0.136725E-04 -0.284517E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.577759E-06 0.652254E-03 -0.195019E-01 + atom # 384 + Hellmann-Feynman : -0.544460E-01 0.219973E-01 0.427456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.726912E-05 0.478094E-05 0.115052E-03 + Hartree pot. SCF incomplete : 0.626789E-06 -0.104425E-05 -0.107203E-05 + Pulay + GGA : 0.544061E-01 -0.222180E-01 -0.429305E+00 + Van der Waals : 0.141834E-04 0.808028E-04 -0.354140E-03 + ---------------------------------------------------------------- + Total forces( 384) : -0.178902E-04 -0.136225E-03 -0.209009E-02 + atom # 385 + Hellmann-Feynman : -0.416397E-01 0.183048E-01 0.462908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101915E-04 0.148747E-04 0.193519E-03 + Hartree pot. SCF incomplete : 0.382178E-05 -0.151530E-05 -0.593922E-06 + Pulay + GGA : 0.417274E-01 -0.184115E-01 -0.463959E+00 + Van der Waals : 0.220859E-04 0.281506E-04 -0.219038E-03 + ---------------------------------------------------------------- + Total forces( 385) : 0.103389E-03 -0.652133E-04 -0.107720E-02 + atom # 386 + Hellmann-Feynman : -0.166382E-04 -0.132009E-01 -0.387224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683005E-08 0.176089E-04 -0.106679E-03 + Hartree pot. SCF incomplete : 0.184809E-05 0.121055E-05 0.477328E-05 + Pulay + GGA : 0.140798E-04 0.130194E-01 0.385702E+00 + Van der Waals : 0.420811E-07 0.768023E-04 0.351623E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.675108E-06 -0.858932E-04 -0.127219E-02 + atom # 387 + Hellmann-Feynman : 0.216541E-01 0.729384E-01 0.765490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257180E-04 -0.235218E-04 0.212319E-03 + Hartree pot. SCF incomplete : 0.133149E-06 -0.414019E-06 0.763252E-06 + Pulay + GGA : -0.215557E-01 -0.729266E-01 -0.771356E+00 + Van der Waals : -0.488088E-04 0.138236E-03 0.276589E-03 + ---------------------------------------------------------------- + Total forces( 387) : 0.239637E-04 0.126110E-03 -0.537612E-02 + atom # 388 + Hellmann-Feynman : -0.301020E-01 0.683590E-02 -0.414876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106105E-04 -0.280594E-05 -0.242864E-03 + Hartree pot. SCF incomplete : -0.121267E-06 -0.230495E-07 -0.672043E-06 + Pulay + GGA : 0.301452E-01 -0.675564E-02 0.412628E+00 + Van der Waals : -0.215411E-04 0.822190E-04 0.181461E-03 + ---------------------------------------------------------------- + Total forces( 388) : 0.321451E-04 0.159642E-03 -0.231059E-02 + atom # 389 + Hellmann-Feynman : -0.404794E-05 0.436934E-01 0.102700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146325E-07 -0.925679E-06 -0.227484E-03 + Hartree pot. SCF incomplete : -0.896466E-07 -0.212634E-06 0.842114E-06 + Pulay + GGA : 0.249935E-05 -0.436499E-01 -0.106211E+00 + Van der Waals : -0.100283E-06 0.650477E-05 0.110172E-03 + ---------------------------------------------------------------- + Total forces( 389) : -0.175315E-05 0.489163E-04 -0.362748E-02 + atom # 390 + Hellmann-Feynman : 0.274140E-03 0.115904E+00 -0.142922E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136429E-02 0.989848E-03 0.895941E-02 + Hartree pot. SCF incomplete : 0.318500E-06 0.289835E-07 -0.135860E-05 + Pulay + GGA : 0.171161E-03 -0.118364E+00 0.143670E+02 + Van der Waals : 0.217774E-03 0.534795E-03 -0.877438E-01 + ---------------------------------------------------------------- + Total forces( 390) : -0.700896E-03 -0.934507E-03 -0.397289E-02 + atom # 391 + Hellmann-Feynman : -0.535135E-02 0.774608E-01 0.238527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403389E-04 0.203764E-04 0.205118E-02 + Hartree pot. SCF incomplete : -0.328708E-06 -0.504868E-08 -0.216309E-07 + Pulay + GGA : 0.523365E-02 -0.773162E-01 -0.248219E+00 + Van der Waals : -0.163958E-04 -0.146311E-03 0.269154E-02 + ---------------------------------------------------------------- + Total forces( 391) : -0.940825E-04 0.186172E-04 -0.494970E-02 + atom # 392 + Hellmann-Feynman : 0.115896E-03 0.548657E-01 -0.183934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.547889E-06 0.126808E-02 -0.740920E-02 + Hartree pot. SCF incomplete : 0.683591E-07 0.278912E-06 0.216531E-05 + Pulay + GGA : -0.830587E-04 -0.561481E-01 0.190042E+01 + Van der Waals : -0.310501E-04 -0.258999E-03 -0.584773E-01 + ---------------------------------------------------------------- + Total forces( 392) : 0.240394E-05 -0.272951E-03 -0.480891E-02 + atom # 393 + Hellmann-Feynman : -0.432330E-01 -0.143952E+00 0.198243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102844E-03 0.261883E-03 0.489257E-02 + Hartree pot. SCF incomplete : 0.151776E-06 0.344086E-07 -0.145228E-05 + Pulay + GGA : 0.409463E-01 0.137901E+00 -0.199156E+01 + Van der Waals : 0.528446E-04 -0.176856E-04 0.585270E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.213091E-02 -0.580756E-02 0.542920E-01 + atom # 394 + Hellmann-Feynman : -0.998304E-01 -0.126025E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218887E-03 0.649917E-03 -0.122592E-02 + Hartree pot. SCF incomplete : 0.937878E-07 -0.107467E-06 0.237584E-05 + Pulay + GGA : 0.958851E-01 0.120312E+00 -0.145249E+02 + Van der Waals : -0.627247E-04 -0.411300E-04 0.885151E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.378906E-02 -0.510457E-02 0.261796E-01 + atom # 395 + Hellmann-Feynman : 0.608653E-01 -0.491172E-01 -0.607353E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241631E-04 0.111851E-05 0.315456E-04 + Hartree pot. SCF incomplete : 0.101429E-05 0.109055E-05 -0.201687E-05 + Pulay + GGA : -0.608844E-01 0.490393E-01 0.597974E-01 + Van der Waals : -0.308979E-04 0.250970E-04 0.172212E-04 + ---------------------------------------------------------------- + Total forces( 395) : -0.730677E-04 -0.505256E-04 -0.891171E-03 + atom # 396 + Hellmann-Feynman : -0.222889E-01 -0.495895E-01 -0.207864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181360E-05 -0.288611E-04 -0.142716E-02 + Hartree pot. SCF incomplete : -0.126253E-06 0.134246E-06 -0.114024E-05 + Pulay + GGA : 0.221916E-01 0.476687E-01 0.178205E+00 + Van der Waals : -0.645164E-05 -0.364124E-05 -0.346683E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.102116E-03 -0.195316E-02 -0.345535E-01 + atom # 397 + Hellmann-Feynman : -0.426510E-01 -0.413445E-01 -0.679425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.290014E-05 -0.290792E-04 -0.282441E-03 + Hartree pot. SCF incomplete : 0.120841E-05 -0.519428E-06 0.269254E-05 + Pulay + GGA : 0.411019E-01 0.401458E-01 0.661613E+00 + Van der Waals : -0.897783E-06 0.101558E-04 -0.267254E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.155172E-02 -0.121819E-02 -0.183595E-01 + atom # 398 + Hellmann-Feynman : 0.904120E-01 -0.158625E-01 0.495050E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196600E-05 0.873364E-05 0.117584E-03 + Hartree pot. SCF incomplete : 0.497637E-06 -0.160672E-05 -0.158370E-05 + Pulay + GGA : -0.905839E-01 0.156094E-01 -0.497815E+00 + Van der Waals : -0.874509E-04 0.391058E-04 -0.408194E-03 + ---------------------------------------------------------------- + Total forces( 398) : -0.260784E-03 -0.206856E-03 -0.305755E-02 + atom # 399 + Hellmann-Feynman : 0.262295E-02 0.160748E-01 0.444333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167945E-04 0.758897E-05 0.179730E-03 + Hartree pot. SCF incomplete : -0.671640E-06 0.189428E-05 -0.182441E-06 + Pulay + GGA : -0.277541E-02 -0.162611E-01 -0.445784E+00 + Van der Waals : -0.704650E-04 0.360550E-04 -0.136271E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.206803E-03 -0.140797E-03 -0.140809E-02 + atom # 400 + Hellmann-Feynman : -0.569437E-01 0.497559E-01 -0.488450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113789E-04 0.267723E-05 -0.114178E-03 + Hartree pot. SCF incomplete : -0.579532E-06 0.377198E-05 0.112772E-05 + Pulay + GGA : 0.568482E-01 -0.500526E-01 0.486239E+00 + Van der Waals : 0.340776E-04 0.362613E-05 0.409547E-03 + ---------------------------------------------------------------- + Total forces( 400) : -0.506797E-04 -0.286722E-03 -0.191420E-02 + atom # 401 + Hellmann-Feynman : -0.546008E-01 0.664606E-01 0.799852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293123E-04 0.454031E-04 0.385763E-03 + Hartree pot. SCF incomplete : -0.852955E-08 -0.593957E-07 0.179922E-05 + Pulay + GGA : 0.556476E-01 -0.656378E-01 -0.803713E+00 + Van der Waals : 0.116552E-03 0.277026E-03 0.567666E-03 + ---------------------------------------------------------------- + Total forces( 401) : 0.119270E-02 0.114523E-02 -0.290660E-02 + atom # 402 + Hellmann-Feynman : -0.457029E-01 -0.410504E-01 -0.477734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623752E-05 0.129525E-04 -0.216812E-03 + Hartree pot. SCF incomplete : 0.211718E-06 0.104811E-06 0.123433E-05 + Pulay + GGA : 0.455223E-01 0.408805E-01 0.474791E+00 + Van der Waals : -0.545933E-04 0.215521E-03 0.237376E-03 + ---------------------------------------------------------------- + Total forces( 402) : -0.228730E-03 0.586371E-04 -0.292140E-02 + atom # 403 + Hellmann-Feynman : -0.295804E-01 0.178622E-01 0.153626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.535088E-05 -0.228190E-05 -0.166154E-03 + Hartree pot. SCF incomplete : -0.217116E-06 -0.300856E-06 0.262212E-06 + Pulay + GGA : 0.296621E-01 -0.177511E-01 -0.157601E+00 + Van der Waals : -0.331628E-04 0.234044E-03 0.206118E-03 + ---------------------------------------------------------------- + Total forces( 403) : 0.429536E-04 0.342549E-03 -0.393427E-02 + atom # 404 + Hellmann-Feynman : 0.239685E+00 0.311890E+00 -0.145599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267450E-03 0.187950E-02 0.431159E-02 + Hartree pot. SCF incomplete : 0.981690E-07 0.869778E-07 -0.895073E-06 + Pulay + GGA : -0.241224E+00 -0.317700E+00 0.146380E+02 + Van der Waals : 0.436581E-02 0.566965E-02 -0.828819E-01 + ---------------------------------------------------------------- + Total forces( 404) : 0.255932E-02 0.173877E-02 -0.426589E-03 + atom # 405 + Hellmann-Feynman : 0.113229E+00 0.154680E+00 0.258419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.527967E-06 -0.185979E-04 0.181122E-02 + Hartree pot. SCF incomplete : -0.292885E-06 0.104277E-06 -0.914478E-06 + Pulay + GGA : -0.113146E+00 -0.154165E+00 -0.268968E+00 + Van der Waals : -0.308325E-03 0.206608E-04 0.242261E-02 + ---------------------------------------------------------------- + Total forces( 405) : -0.225610E-03 0.516570E-03 -0.631600E-02 + atom # 406 + Hellmann-Feynman : 0.999077E-01 0.234174E+00 -0.199870E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113616E-02 0.132862E-02 -0.848210E-02 + Hartree pot. SCF incomplete : 0.223380E-06 0.103780E-06 0.138241E-05 + Pulay + GGA : -0.991722E-01 -0.237853E+00 0.205731E+01 + Van der Waals : -0.370451E-03 0.575508E-03 -0.573578E-01 + ---------------------------------------------------------------- + Total forces( 406) : -0.770851E-03 -0.177553E-02 -0.722879E-02 + atom # 407 + Hellmann-Feynman : -0.146414E+00 0.347542E-01 0.198238E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294645E-03 -0.701812E-04 0.489272E-02 + Hartree pot. SCF incomplete : 0.276099E-06 -0.182133E-06 -0.119296E-05 + Pulay + GGA : 0.140032E+00 -0.337147E-01 -0.199151E+01 + Van der Waals : 0.502472E-04 -0.146216E-04 0.585243E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.603638E-02 0.954463E-03 0.542885E-01 + atom # 408 + Hellmann-Feynman : -0.110412E+00 -0.636708E-01 0.144232E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597938E-03 0.304264E-03 -0.952667E-03 + Hartree pot. SCF incomplete : -0.503436E-06 0.209722E-07 0.280452E-05 + Pulay + GGA : 0.104974E+00 0.605245E-01 -0.144833E+02 + Van der Waals : -0.985219E-04 -0.110742E-04 0.885368E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.493913E-02 -0.285310E-02 0.275051E-01 + atom # 409 + Hellmann-Feynman : -0.120889E-01 0.772444E-01 -0.607236E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117611E-04 -0.205535E-04 0.313490E-04 + Hartree pot. SCF incomplete : -0.436306E-06 0.370938E-06 -0.214672E-05 + Pulay + GGA : 0.120141E-01 -0.772223E-01 0.597838E-01 + Van der Waals : 0.574542E-05 -0.379583E-04 0.177175E-04 + ---------------------------------------------------------------- + Total forces( 409) : -0.813332E-04 -0.360156E-04 -0.892863E-03 + atom # 410 + Hellmann-Feynman : -0.114849E+00 -0.663183E-01 -0.209901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231791E-05 -0.144366E-05 -0.144456E-02 + Hartree pot. SCF incomplete : -0.510775E-08 0.270056E-06 -0.955242E-06 + Pulay + GGA : 0.111345E+00 0.642519E-01 0.179097E+00 + Van der Waals : -0.849147E-05 -0.514069E-05 -0.345815E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.351532E-02 -0.207271E-02 -0.357085E-01 + atom # 411 + Hellmann-Feynman : -0.293237E-02 -0.174795E-02 -0.675391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176847E-04 -0.102166E-04 -0.284031E-03 + Hartree pot. SCF incomplete : 0.660284E-06 0.792930E-06 0.501921E-06 + Pulay + GGA : 0.198998E-02 0.117097E-02 0.654912E+00 + Van der Waals : -0.301976E-04 -0.176583E-04 -0.278616E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.989606E-03 -0.604064E-03 -0.210409E-01 + atom # 412 + Hellmann-Feynman : 0.314727E-01 0.862259E-01 0.495078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570503E-05 -0.569213E-05 0.116833E-03 + Hartree pot. SCF incomplete : -0.106769E-06 0.614760E-06 -0.474454E-06 + Pulay + GGA : -0.317797E-01 -0.862415E-01 -0.497849E+00 + Van der Waals : -0.138661E-04 -0.913070E-04 -0.402717E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.315256E-03 -0.111949E-03 -0.305704E-02 + atom # 413 + Hellmann-Feynman : 0.492309E-02 0.281534E-02 0.448127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481771E-05 0.328088E-05 0.210173E-03 + Hartree pot. SCF incomplete : 0.762220E-06 -0.830916E-06 -0.110932E-05 + Pulay + GGA : -0.507632E-02 -0.290220E-02 -0.449635E+00 + Van der Waals : 0.149829E-04 0.940698E-05 -0.249505E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.132670E-03 -0.750051E-04 -0.154812E-02 + atom # 414 + Hellmann-Feynman : 0.400441E-01 0.231475E-01 -0.510208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.805463E-05 0.494314E-05 -0.130336E-03 + Hartree pot. SCF incomplete : 0.773283E-06 -0.625147E-06 -0.119363E-05 + Pulay + GGA : -0.402005E-01 -0.232351E-01 0.507590E+00 + Van der Waals : 0.338983E-05 0.396912E-05 0.456209E-03 + ---------------------------------------------------------------- + Total forces( 414) : -0.144165E-03 -0.793728E-04 -0.229354E-02 + atom # 415 + Hellmann-Feynman : 0.301164E-01 -0.806330E-01 0.799990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503310E-04 0.346947E-05 0.381846E-03 + Hartree pot. SCF incomplete : -0.501408E-07 -0.119272E-06 0.194517E-05 + Pulay + GGA : -0.288821E-01 0.810811E-01 -0.803877E+00 + Van der Waals : 0.288334E-03 0.212044E-04 0.574247E-03 + ---------------------------------------------------------------- + Total forces( 415) : 0.157288E-02 0.472632E-03 -0.292937E-02 + atom # 416 + Hellmann-Feynman : -0.162409E-01 -0.934374E-02 -0.487254E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177093E-04 0.102050E-04 -0.232230E-03 + Hartree pot. SCF incomplete : -0.616350E-06 0.139762E-06 0.162972E-05 + Pulay + GGA : 0.157110E-01 0.903102E-02 0.483867E+00 + Van der Waals : -0.100776E-04 0.120497E-04 0.284478E-03 + ---------------------------------------------------------------- + Total forces( 416) : -0.522839E-03 -0.290319E-03 -0.333318E-02 + atom # 417 + Hellmann-Feynman : 0.630867E-01 0.364370E-01 0.674518E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237005E-04 0.147692E-04 -0.149739E-03 + Hartree pot. SCF incomplete : -0.329674E-06 -0.674576E-06 0.992047E-07 + Pulay + GGA : -0.632804E-01 -0.365738E-01 -0.718834E-01 + Van der Waals : -0.361444E-04 0.182522E-04 0.259339E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.206536E-03 -0.104459E-03 -0.432181E-02 + atom # 418 + Hellmann-Feynman : 0.389981E+00 0.512668E-01 -0.145594E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143334E-02 -0.110046E-02 0.432647E-02 + Hartree pot. SCF incomplete : 0.409760E-06 -0.705918E-07 -0.824898E-06 + Pulay + GGA : -0.395712E+00 -0.495295E-01 0.146376E+02 + Van der Waals : 0.703861E-02 0.801289E-03 -0.829672E-01 + ---------------------------------------------------------------- + Total forces( 418) : 0.274103E-02 0.143808E-02 -0.394170E-03 + atom # 419 + Hellmann-Feynman : 0.102705E+00 0.591219E-01 0.384555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152026E-03 0.879022E-04 0.212093E-02 + Hartree pot. SCF incomplete : -0.617190E-06 -0.254835E-06 -0.977680E-06 + Pulay + GGA : -0.985953E-01 -0.567862E-01 -0.389610E+00 + Van der Waals : -0.324521E-04 0.240938E-04 0.250615E-02 + ---------------------------------------------------------------- + Total forces( 419) : 0.422856E-02 0.244741E-02 -0.428935E-03 + atom # 420 + Hellmann-Feynman : 0.819076E+00 0.472687E+00 -0.121225E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419421E-03 -0.220439E-03 -0.451113E-02 + Hartree pot. SCF incomplete : -0.101500E-06 -0.890455E-07 0.182456E-05 + Pulay + GGA : -0.814474E+00 -0.470148E+00 0.127718E+01 + Van der Waals : 0.148684E-02 0.944588E-03 -0.533543E-01 + ---------------------------------------------------------------- + Total forces( 420) : 0.566955E-02 0.326284E-02 0.706464E-02 + atom # 421 + Hellmann-Feynman : -0.144099E+00 0.833010E-01 0.195683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321885E-03 -0.204660E-03 0.485347E-02 + Hartree pot. SCF incomplete : -0.273309E-06 0.164196E-06 -0.120222E-05 + Pulay + GGA : 0.137824E+00 -0.796822E-01 -0.196809E+01 + Van der Waals : 0.497008E-04 -0.287893E-04 0.584872E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.590377E-02 0.338548E-02 0.520800E-01 + atom # 422 + Hellmann-Feynman : -0.849704E-01 0.491452E-01 0.146432E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471889E-03 -0.313247E-03 0.582871E-03 + Hartree pot. SCF incomplete : -0.392051E-06 0.239778E-06 0.334168E-05 + Pulay + GGA : 0.812387E-01 -0.469909E-01 -0.146998E+02 + Van der Waals : -0.709063E-04 0.411515E-04 0.885852E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.333106E-02 0.188241E-02 0.326308E-01 + atom # 423 + Hellmann-Feynman : 0.176448E-01 -0.101675E-01 -0.429873E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275477E-04 0.163791E-04 0.250316E-04 + Hartree pot. SCF incomplete : -0.562300E-06 0.331258E-06 -0.281695E-05 + Pulay + GGA : -0.177364E-01 0.102206E-01 0.420095E-01 + Van der Waals : 0.227122E-04 -0.131433E-04 0.138979E-04 + ---------------------------------------------------------------- + Total forces( 423) : -0.969464E-04 0.566521E-04 -0.941737E-03 + atom # 424 + Hellmann-Feynman : -0.727215E-01 0.249830E-01 -0.183631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194450E-04 -0.524076E-05 -0.144364E-02 + Hartree pot. SCF incomplete : 0.188942E-06 0.146173E-06 0.650309E-06 + Pulay + GGA : 0.692447E-01 -0.246362E-01 0.152695E+00 + Van der Waals : -0.415596E-05 -0.241880E-05 -0.345451E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.350018E-02 0.339330E-03 -0.358335E-01 + atom # 425 + Hellmann-Feynman : -0.797766E-01 0.459703E-01 -0.735506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.550482E-07 -0.520757E-07 -0.295622E-03 + Hartree pot. SCF incomplete : -0.112990E-06 0.525303E-07 -0.121164E-05 + Pulay + GGA : 0.767990E-01 -0.442853E-01 0.713215E+00 + Van der Waals : -0.147829E-04 0.815229E-05 -0.272948E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.299252E-02 0.169310E-02 -0.228607E-01 + atom # 426 + Hellmann-Feynman : 0.851804E-01 -0.492239E-01 0.509075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904493E-05 0.514712E-05 0.125943E-03 + Hartree pot. SCF incomplete : 0.106828E-05 -0.616242E-06 -0.870495E-06 + Pulay + GGA : -0.854155E-01 0.493622E-01 -0.511863E+00 + Van der Waals : -0.155106E-04 0.108914E-04 -0.442647E-03 + ---------------------------------------------------------------- + Total forces( 426) : -0.258632E-03 0.153657E-03 -0.310534E-02 + atom # 427 + Hellmann-Feynman : -0.304676E-01 0.139816E-01 0.486153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179314E-08 0.396797E-05 0.211373E-03 + Hartree pot. SCF incomplete : -0.269143E-06 -0.962868E-07 -0.795691E-06 + Pulay + GGA : 0.303409E-01 -0.139160E-01 -0.487895E+00 + Van der Waals : 0.490463E-04 -0.476583E-05 -0.188246E-03 + ---------------------------------------------------------------- + Total forces( 427) : -0.779431E-04 0.647267E-04 -0.172009E-02 + atom # 428 + Hellmann-Feynman : -0.357517E-01 0.205595E-01 -0.532311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962504E-05 0.568821E-05 -0.139706E-03 + Hartree pot. SCF incomplete : -0.746888E-07 0.380333E-07 0.957685E-08 + Pulay + GGA : 0.355810E-01 -0.204619E-01 0.529759E+00 + Van der Waals : 0.382757E-04 -0.190202E-04 0.482300E-03 + ---------------------------------------------------------------- + Total forces( 428) : -0.142154E-03 0.842943E-04 -0.220968E-02 + atom # 429 + Hellmann-Feynman : -0.462326E-01 0.265033E-01 0.820406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195225E-04 -0.140225E-04 0.290280E-03 + Hartree pot. SCF incomplete : -0.562069E-06 0.323333E-06 0.200375E-05 + Pulay + GGA : 0.470133E-01 -0.268985E-01 -0.824877E+00 + Van der Waals : 0.391472E-03 -0.234859E-03 0.457944E-03 + ---------------------------------------------------------------- + Total forces( 429) : 0.119117E-02 -0.643716E-03 -0.372087E-02 + atom # 430 + Hellmann-Feynman : 0.598262E-01 -0.179776E-01 -0.498267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191844E-04 -0.255924E-04 -0.228643E-03 + Hartree pot. SCF incomplete : -0.257266E-06 -0.294808E-08 0.745840E-06 + Pulay + GGA : -0.600910E-01 0.179865E-01 0.494147E+00 + Van der Waals : 0.578341E-05 -0.286532E-05 0.284508E-03 + ---------------------------------------------------------------- + Total forces( 430) : -0.240050E-03 -0.196000E-04 -0.406312E-02 + atom # 431 + Hellmann-Feynman : -0.412704E-01 0.237511E-01 0.118103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325776E-04 -0.198757E-04 -0.141216E-03 + Hartree pot. SCF incomplete : 0.343830E-06 -0.200737E-06 0.296483E-06 + Pulay + GGA : 0.412271E-01 -0.237039E-01 -0.123023E+00 + Van der Waals : 0.111132E-03 -0.622933E-04 0.728905E-04 + ---------------------------------------------------------------- + Total forces( 431) : 0.100776E-03 -0.352131E-04 -0.498865E-02 + atom # 432 + Hellmann-Feynman : 0.999233E+00 -0.576697E+00 -0.137529E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482214E-02 -0.273588E-02 0.605014E-02 + Hartree pot. SCF incomplete : -0.170366E-05 0.980791E-06 -0.251986E-05 + Pulay + GGA : -0.102075E+01 0.589099E+00 0.138179E+02 + Van der Waals : 0.982039E-02 -0.567823E-02 -0.795072E-01 + ---------------------------------------------------------------- + Total forces( 432) : -0.687828E-02 0.398911E-02 -0.846519E-02 + atom # 433 + Hellmann-Feynman : -0.275583E+00 -0.697551E-01 0.281601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378969E-04 -0.169582E-03 0.207976E-02 + Hartree pot. SCF incomplete : -0.841043E-07 -0.169620E-06 -0.815396E-06 + Pulay + GGA : 0.278853E+00 0.708090E-01 -0.285585E+00 + Van der Waals : 0.773326E-03 0.272554E-04 0.301378E-02 + ---------------------------------------------------------------- + Total forces( 433) : 0.400592E-02 0.911327E-03 0.110918E-02 + atom # 434 + Hellmann-Feynman : 0.947964E-01 -0.550701E-01 -0.243720E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.366325E-03 -0.198466E-03 -0.136318E-01 + Hartree pot. SCF incomplete : 0.212273E-06 -0.119468E-06 0.244668E-05 + Pulay + GGA : -0.970121E-01 0.563354E-01 0.250405E+01 + Van der Waals : 0.349575E-02 -0.198732E-02 -0.415359E-01 + ---------------------------------------------------------------- + Total forces( 434) : 0.164656E-02 -0.920669E-03 0.116861E-01 + atom # 435 + Hellmann-Feynman : -0.211918E-01 0.822244E-01 0.191173E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.358435E-03 -0.145372E-03 0.524561E-02 + Hartree pot. SCF incomplete : -0.348034E-06 -0.498719E-06 0.123953E-06 + Pulay + GGA : 0.192782E-01 -0.790723E-01 -0.192190E+01 + Van der Waals : 0.326542E-04 -0.371065E-04 0.585709E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.152286E-02 0.296911E-02 0.536486E-01 + atom # 436 + Hellmann-Feynman : -0.593317E-01 0.149601E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488961E-03 -0.575530E-03 -0.122578E-02 + Hartree pot. SCF incomplete : 0.881094E-07 -0.174773E-06 0.204735E-05 + Pulay + GGA : 0.563614E-01 -0.143328E+00 -0.145249E+02 + Van der Waals : -0.817064E-04 0.763489E-04 0.885170E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.256290E-02 0.577430E-02 0.261838E-01 + atom # 437 + Hellmann-Feynman : 0.651280E-01 0.390921E-01 -0.159182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.887807E-05 -0.402477E-05 0.309138E-04 + Hartree pot. SCF incomplete : 0.592795E-06 -0.118429E-05 -0.146692E-05 + Pulay + GGA : -0.652532E-01 -0.390546E-01 0.158407E+00 + Van der Waals : 0.603959E-05 -0.135075E-04 0.107432E-03 + ---------------------------------------------------------------- + Total forces( 437) : -0.127393E-03 0.188299E-04 -0.638112E-03 + atom # 438 + Hellmann-Feynman : -0.114225E-01 0.655099E-02 -0.156664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261343E-04 0.149399E-04 -0.143006E-02 + Hartree pot. SCF incomplete : 0.372203E-06 -0.216265E-06 -0.224688E-05 + Pulay + GGA : 0.109399E-01 -0.631729E-02 0.130344E+00 + Van der Waals : -0.589466E-05 0.322734E-05 -0.346105E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.514227E-03 0.251651E-03 -0.312139E-01 + atom # 439 + Hellmann-Feynman : -0.144741E-01 0.575640E-01 -0.679386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240125E-04 0.171555E-04 -0.283004E-03 + Hartree pot. SCF incomplete : 0.765899E-06 -0.767689E-06 0.851796E-06 + Pulay + GGA : 0.142378E-01 -0.556722E-01 0.661576E+00 + Van der Waals : 0.828035E-05 -0.430785E-05 -0.266222E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.251271E-03 0.190379E-02 -0.183584E-01 + atom # 440 + Hellmann-Feynman : 0.462112E-01 0.361224E-01 0.427461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104004E-05 -0.841907E-05 0.113444E-03 + Hartree pot. SCF incomplete : -0.713784E-06 0.251820E-06 -0.176065E-05 + Pulay + GGA : -0.463888E-01 -0.359689E-01 -0.429316E+00 + Van der Waals : 0.635660E-04 -0.563883E-04 -0.343804E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.115873E-03 0.889750E-04 -0.208735E-02 + atom # 441 + Hellmann-Feynman : 0.336050E-01 -0.194399E-01 0.501647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117836E-04 -0.672103E-05 0.202193E-03 + Hartree pot. SCF incomplete : -0.149319E-05 0.910884E-06 -0.733457E-06 + Pulay + GGA : -0.337546E-01 0.195269E-01 -0.502938E+00 + Van der Waals : 0.512167E-04 -0.291963E-04 -0.229792E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.881707E-04 0.520288E-04 -0.131926E-02 + atom # 442 + Hellmann-Feynman : 0.715318E-01 0.243106E-01 -0.488397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420642E-05 -0.114102E-04 -0.115398E-03 + Hartree pot. SCF incomplete : -0.959980E-06 -0.333622E-06 -0.148180E-05 + Pulay + GGA : -0.717385E-01 -0.240772E-01 0.486191E+00 + Van der Waals : -0.144144E-04 -0.325777E-04 0.411016E-03 + ---------------------------------------------------------------- + Total forces( 442) : -0.226240E-03 0.189053E-03 -0.191209E-02 + atom # 443 + Hellmann-Feynman : 0.523183E-01 -0.551281E-01 0.765461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100239E-04 0.337891E-04 0.212275E-03 + Hartree pot. SCF incomplete : -0.266339E-06 -0.743529E-07 0.134216E-05 + Pulay + GGA : -0.524130E-01 0.551042E-01 -0.771334E+00 + Van der Waals : 0.177938E-03 -0.587964E-04 0.277665E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.729313E-04 -0.489587E-04 -0.538129E-02 + atom # 444 + Hellmann-Feynman : -0.163907E-01 0.940941E-02 -0.493410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102191E-04 0.423396E-05 -0.216973E-03 + Hartree pot. SCF incomplete : 0.141346E-06 -0.889218E-07 0.190589E-05 + Pulay + GGA : 0.162502E-01 -0.931737E-02 0.490417E+00 + Van der Waals : 0.189926E-03 -0.111272E-03 0.301815E-03 + ---------------------------------------------------------------- + Total forces( 444) : 0.393889E-04 -0.150885E-04 -0.290613E-02 + atom # 445 + Hellmann-Feynman : 0.301577E-01 0.166716E-01 0.153717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351321E-05 0.653833E-05 -0.169440E-03 + Hartree pot. SCF incomplete : -0.470871E-06 0.255120E-06 -0.154349E-06 + Pulay + GGA : -0.300948E-01 -0.167599E-01 -0.157723E+00 + Van der Waals : 0.203001E-03 -0.106722E-03 0.232556E-03 + ---------------------------------------------------------------- + Total forces( 445) : 0.261848E-03 -0.188255E-03 -0.394340E-02 + atom # 446 + Hellmann-Feynman : 0.997574E-01 -0.580708E-01 -0.142920E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147261E-02 0.746563E-03 0.893142E-02 + Hartree pot. SCF incomplete : -0.192200E-06 -0.309669E-06 -0.118719E-05 + Pulay + GGA : -0.102106E+00 0.588468E-01 0.143669E+02 + Van der Waals : 0.397866E-03 -0.416064E-03 -0.877962E-01 + ---------------------------------------------------------------- + Total forces( 446) : -0.478701E-03 0.110612E-02 -0.397562E-02 + atom # 447 + Hellmann-Feynman : 0.144668E+00 -0.835680E-01 0.212422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271288E-03 0.155240E-03 0.170714E-02 + Hartree pot. SCF incomplete : -0.276985E-06 0.161670E-06 -0.136243E-05 + Pulay + GGA : -0.144653E+00 0.835939E-01 -0.223653E+00 + Van der Waals : 0.135491E-03 -0.713801E-04 0.249019E-02 + ---------------------------------------------------------------- + Total forces( 447) : -0.121714E-03 0.109876E-03 -0.703486E-02 + atom # 448 + Hellmann-Feynman : 0.153088E+00 -0.203831E+00 -0.199881E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168284E-02 0.319375E-03 -0.844817E-02 + Hartree pot. SCF incomplete : -0.483582E-07 -0.511941E-06 0.144511E-05 + Pulay + GGA : -0.156583E+00 0.205136E+00 0.205749E+01 + Van der Waals : 0.639538E-03 -0.222083E-04 -0.574285E-01 + ---------------------------------------------------------------- + Total forces( 448) : -0.117266E-02 0.160085E-02 -0.719250E-02 + atom # 449 + Hellmann-Feynman : 0.512848E-01 0.297871E-01 0.200324E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127538E-03 0.548389E-04 0.540000E-02 + Hartree pot. SCF incomplete : 0.314638E-06 -0.611503E-07 -0.798155E-07 + Pulay + GGA : -0.492275E-01 -0.286021E-01 -0.200882E+01 + Van der Waals : 0.225291E-04 -0.323366E-04 0.586185E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.220773E-02 0.120743E-02 0.584359E-01 + atom # 450 + Hellmann-Feynman : -0.903762E-01 0.140790E+00 0.142316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212010E-03 -0.333530E-03 -0.273434E-02 + Hartree pot. SCF incomplete : -0.259199E-06 0.302133E-06 0.827693E-06 + Pulay + GGA : 0.868388E-01 -0.136435E+00 -0.143024E+02 + Van der Waals : -0.497095E-04 0.518334E-04 0.884529E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.337545E-02 0.407408E-02 0.149849E-01 + atom # 451 + Hellmann-Feynman : 0.589994E-01 0.340968E-01 -0.145554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.750860E-05 0.514510E-05 0.461262E-04 + Hartree pot. SCF incomplete : -0.283693E-06 -0.160200E-05 -0.160624E-05 + Pulay + GGA : -0.592255E-01 -0.342257E-01 0.144775E+00 + Van der Waals : -0.391694E-04 -0.237456E-04 0.670781E-04 + ---------------------------------------------------------------- + Total forces( 451) : -0.258092E-03 -0.149081E-03 -0.667002E-03 + atom # 452 + Hellmann-Feynman : 0.535493E-02 0.532533E-01 -0.240480E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197556E-04 -0.854211E-06 -0.141503E-02 + Hartree pot. SCF incomplete : 0.309814E-06 -0.400397E-07 -0.147407E-05 + Pulay + GGA : -0.557470E-02 -0.506024E-01 0.211193E+00 + Van der Waals : 0.846219E-05 -0.198635E-05 -0.347710E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.191243E-03 0.264807E-02 -0.341811E-01 + atom # 453 + Hellmann-Feynman : 0.272571E-01 0.119316E-01 -0.671126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237608E-05 0.340485E-05 -0.277276E-03 + Hartree pot. SCF incomplete : -0.146648E-06 0.953438E-06 0.186178E-05 + Pulay + GGA : -0.261031E-01 -0.114932E-01 0.655595E+00 + Van der Waals : 0.236164E-04 0.946848E-05 -0.276255E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.117505E-02 0.452164E-03 -0.160822E-01 + atom # 454 + Hellmann-Feynman : 0.547090E-01 0.316248E-01 0.408882E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121663E-04 0.721648E-05 0.483705E-04 + Hartree pot. SCF incomplete : -0.106250E-05 0.181549E-06 0.315321E-06 + Pulay + GGA : -0.547650E-01 -0.316493E-01 -0.410188E+00 + Van der Waals : 0.174260E-04 0.552275E-05 -0.300180E-03 + ---------------------------------------------------------------- + Total forces( 454) : -0.274150E-04 -0.116050E-04 -0.155767E-02 + atom # 455 + Hellmann-Feynman : 0.366385E-01 0.269391E-01 0.462868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173386E-04 0.214275E-05 0.193365E-03 + Hartree pot. SCF incomplete : 0.623844E-06 -0.116364E-06 -0.583396E-06 + Pulay + GGA : -0.367803E-01 -0.269612E-01 -0.463921E+00 + Van der Waals : 0.137066E-04 -0.362031E-04 -0.217702E-03 + ---------------------------------------------------------------- + Total forces( 455) : -0.110112E-03 -0.563189E-04 -0.107741E-02 + atom # 456 + Hellmann-Feynman : 0.603533E-01 -0.356174E-01 -0.413728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462319E-05 -0.200612E-05 -0.117570E-03 + Hartree pot. SCF incomplete : 0.180069E-05 -0.158965E-05 0.121476E-05 + Pulay + GGA : -0.605698E-01 0.356463E-01 0.411965E+00 + Van der Waals : -0.200597E-05 0.227188E-04 0.379954E-03 + ---------------------------------------------------------------- + Total forces( 456) : -0.212100E-03 0.480265E-04 -0.149946E-02 + atom # 457 + Hellmann-Feynman : 0.132245E-02 0.759075E-03 0.586272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270906E-05 0.687183E-06 0.373736E-03 + Hartree pot. SCF incomplete : -0.330052E-06 0.499101E-07 0.112277E-05 + Pulay + GGA : -0.137073E-02 -0.743231E-03 -0.591879E+00 + Van der Waals : 0.804542E-04 0.272350E-04 0.255486E-03 + ---------------------------------------------------------------- + Total forces( 457) : 0.345549E-04 0.438159E-04 -0.497723E-02 + atom # 458 + Hellmann-Feynman : 0.208872E-01 0.226879E-01 -0.414930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.789742E-05 -0.921296E-05 -0.242960E-03 + Hartree pot. SCF incomplete : 0.130718E-06 0.445050E-07 0.172940E-05 + Pulay + GGA : -0.208627E-01 -0.227417E-01 0.412666E+00 + Van der Waals : 0.957476E-04 -0.330221E-04 0.190750E-03 + ---------------------------------------------------------------- + Total forces( 458) : 0.112425E-03 -0.959756E-04 -0.231525E-02 + atom # 459 + Hellmann-Feynman : 0.326905E-01 -0.159078E-01 0.182756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980362E-05 0.139027E-04 -0.187943E-03 + Hartree pot. SCF incomplete : -0.389416E-06 0.162448E-06 -0.321541E-06 + Pulay + GGA : -0.327564E-01 0.158808E-01 -0.186458E+00 + Van der Waals : 0.978879E-04 0.144258E-04 0.682362E-06 + ---------------------------------------------------------------- + Total forces( 459) : 0.413599E-04 0.154709E-05 -0.388913E-02 + atom # 460 + Hellmann-Feynman : 0.119618E+00 0.690105E-01 -0.143132E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278668E-03 0.199461E-03 0.590393E-02 + Hartree pot. SCF incomplete : -0.280295E-06 0.249977E-07 -0.114550E-05 + Pulay + GGA : -0.119695E+00 -0.690135E-01 0.143920E+02 + Van der Waals : 0.907213E-04 0.559722E-06 -0.885633E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.292865E-03 0.197034E-03 -0.383540E-02 + atom # 461 + Hellmann-Feynman : 0.698083E-01 -0.341991E-01 0.238466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.623402E-06 -0.458711E-04 0.205213E-02 + Hartree pot. SCF incomplete : 0.197036E-06 0.279244E-06 -0.302606E-06 + Pulay + GGA : -0.696874E-01 0.342644E-01 -0.248150E+00 + Van der Waals : -0.860949E-04 0.849920E-04 0.267737E-02 + ---------------------------------------------------------------- + Total forces( 461) : 0.343297E-04 0.104673E-03 -0.495563E-02 + atom # 462 + Hellmann-Feynman : 0.768354E-02 0.238771E-01 -0.190652E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714935E-03 0.318127E-03 -0.658212E-02 + Hartree pot. SCF incomplete : -0.132872E-06 0.464524E-06 0.140534E-05 + Pulay + GGA : -0.810796E-02 -0.240152E-01 0.196694E+01 + Van der Waals : 0.475013E-04 0.212963E-03 -0.583419E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.337890E-03 0.393437E-03 -0.450522E-02 + atom # 463 + Hellmann-Feynman : 0.605169E-01 -0.592199E-01 0.191176E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.695410E-04 0.354661E-03 0.524565E-02 + Hartree pot. SCF incomplete : -0.282519E-06 0.414497E-06 -0.119874E-05 + Pulay + GGA : -0.587405E-01 0.559816E-01 -0.192192E+01 + Van der Waals : 0.244763E-04 -0.211662E-04 0.585730E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.187020E-02 -0.290439E-02 0.536512E-01 + atom # 464 + Hellmann-Feynman : 0.766258E-01 -0.148462E+00 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147384E-03 0.288809E-03 -0.273429E-02 + Hartree pot. SCF incomplete : 0.553412E-07 -0.355567E-06 0.148668E-05 + Pulay + GGA : -0.746228E-01 0.143218E+00 -0.143025E+02 + Van der Waals : -0.163561E-04 -0.383007E-05 0.884523E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.183927E-02 -0.495954E-02 0.149908E-01 + atom # 465 + Hellmann-Feynman : 0.664697E-01 0.368614E-01 -0.159096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849382E-05 -0.461790E-05 0.310935E-04 + Hartree pot. SCF incomplete : 0.693310E-06 0.100931E-05 -0.326442E-05 + Pulay + GGA : -0.665012E-01 -0.369900E-01 0.158322E+00 + Van der Waals : -0.790822E-05 0.129613E-04 0.106180E-03 + ---------------------------------------------------------------- + Total forces( 465) : -0.472455E-04 -0.119311E-03 -0.639659E-03 + atom # 466 + Hellmann-Feynman : 0.487653E-01 -0.219165E-01 -0.240556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921516E-05 0.174873E-04 -0.141491E-02 + Hartree pot. SCF incomplete : 0.203875E-06 0.388915E-06 -0.267163E-07 + Pulay + GGA : -0.465434E-01 0.203392E-01 0.211265E+00 + Van der Waals : 0.287367E-05 0.818954E-05 -0.347818E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.223412E-02 -0.155131E-02 -0.341841E-01 + atom # 467 + Hellmann-Feynman : 0.239627E-01 0.176199E-01 -0.671170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178483E-05 -0.353793E-05 -0.277186E-03 + Hartree pot. SCF incomplete : 0.370227E-06 0.193639E-06 -0.619590E-06 + Pulay + GGA : -0.229766E-01 -0.168879E-01 0.655642E+00 + Van der Waals : 0.201109E-04 0.156021E-04 -0.277140E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.100834E-02 0.744306E-03 -0.160832E-01 + atom # 468 + Hellmann-Feynman : 0.544366E-01 0.219749E-01 0.427452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.728034E-05 0.478083E-05 0.115048E-03 + Hartree pot. SCF incomplete : -0.811290E-06 0.317293E-07 -0.755617E-06 + Pulay + GGA : -0.543964E-01 -0.221970E-01 -0.429304E+00 + Van der Waals : -0.150646E-04 0.805010E-04 -0.354865E-03 + ---------------------------------------------------------------- + Total forces( 468) : 0.170082E-04 -0.136728E-03 -0.209175E-02 + atom # 469 + Hellmann-Feynman : 0.416379E-01 0.182986E-01 0.462880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101992E-04 0.148682E-04 0.193500E-03 + Hartree pot. SCF incomplete : -0.308683E-05 -0.101212E-05 0.600729E-06 + Pulay + GGA : -0.417288E-01 -0.184054E-01 -0.463931E+00 + Van der Waals : -0.226001E-04 0.280246E-04 -0.219071E-03 + ---------------------------------------------------------------- + Total forces( 469) : -0.106400E-03 -0.649463E-04 -0.107586E-02 + atom # 470 + Hellmann-Feynman : -0.738700E-03 0.701268E-01 -0.413762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747578E-06 0.541431E-05 -0.116591E-03 + Hartree pot. SCF incomplete : -0.191255E-06 -0.669402E-07 0.290998E-06 + Pulay + GGA : 0.651422E-03 -0.703210E-01 0.412001E+00 + Van der Waals : 0.220890E-04 -0.157864E-04 0.378648E-03 + ---------------------------------------------------------------- + Total forces( 470) : -0.646326E-04 -0.204685E-03 -0.149857E-02 + atom # 471 + Hellmann-Feynman : -0.216581E-01 0.729507E-01 0.765483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256961E-04 -0.235060E-04 0.212306E-03 + Hartree pot. SCF incomplete : -0.130449E-06 -0.283662E-06 0.674611E-06 + Pulay + GGA : 0.215545E-01 -0.729395E-01 -0.771350E+00 + Van der Waals : 0.490606E-04 0.138211E-03 0.277501E-03 + ---------------------------------------------------------------- + Total forces( 471) : -0.289621E-04 0.125607E-03 -0.537727E-02 + atom # 472 + Hellmann-Feynman : 0.300805E-01 0.682931E-02 -0.414872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106096E-04 -0.280726E-05 -0.242863E-03 + Hartree pot. SCF incomplete : 0.130522E-06 0.265467E-07 0.325690E-06 + Pulay + GGA : -0.301252E-01 -0.674915E-02 0.412622E+00 + Van der Waals : 0.217820E-04 0.815656E-04 0.181556E-03 + ---------------------------------------------------------------- + Total forces( 472) : -0.333910E-04 0.158946E-03 -0.231067E-02 + atom # 473 + Hellmann-Feynman : 0.247113E-02 0.363507E-01 0.182751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185064E-04 0.492544E-06 -0.187837E-03 + Hartree pot. SCF incomplete : 0.288579E-07 -0.337770E-06 0.398217E-06 + Pulay + GGA : -0.255800E-02 -0.363374E-01 -0.186437E+00 + Van der Waals : 0.780656E-04 0.451544E-04 -0.101369E-04 + ---------------------------------------------------------------- + Total forces( 473) : 0.973487E-05 0.585772E-04 -0.388385E-02 + atom # 474 + Hellmann-Feynman : -0.514401E-03 0.115743E+00 -0.142922E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136415E-02 0.988023E-03 0.895910E-02 + Hartree pot. SCF incomplete : -0.290172E-06 0.188367E-06 -0.137578E-05 + Pulay + GGA : -0.372971E-04 -0.118162E+00 0.143671E+02 + Van der Waals : -0.111316E-03 0.499359E-03 -0.877788E-01 + ---------------------------------------------------------------- + Total forces( 474) : 0.700847E-03 -0.931938E-03 -0.397101E-02 + atom # 475 + Hellmann-Feynman : 0.533815E-02 0.774612E-01 0.238543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406239E-04 0.204067E-04 0.205110E-02 + Hartree pot. SCF incomplete : 0.494507E-06 -0.276351E-07 -0.312576E-06 + Pulay + GGA : -0.522664E-02 -0.773169E-01 -0.248240E+00 + Van der Waals : 0.175564E-04 -0.146533E-03 0.269453E-02 + ---------------------------------------------------------------- + Total forces( 475) : 0.889387E-04 0.181725E-04 -0.495210E-02 + atom # 476 + Hellmann-Feynman : 0.246733E-01 -0.560965E-02 -0.190660E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617678E-03 0.476559E-03 -0.657724E-02 + Hartree pot. SCF incomplete : 0.350345E-06 -0.335099E-06 0.158946E-05 + Pulay + GGA : -0.249726E-01 0.529692E-02 0.196700E+01 + Van der Waals : 0.165081E-03 -0.231512E-04 -0.583263E-01 + ---------------------------------------------------------------- + Total forces( 476) : 0.483809E-03 0.140347E-03 -0.450441E-02 + atom # 477 + Hellmann-Feynman : 0.232273E-05 -0.166220E+00 0.195691E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552653E-08 0.352537E-03 0.485341E-02 + Hartree pot. SCF incomplete : -0.586230E-07 0.190391E-06 -0.159178E-05 + Pulay + GGA : -0.193086E-05 0.158971E+00 -0.196817E+01 + Van der Waals : 0.398002E-04 -0.108238E-04 0.584902E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.401389E-04 -0.690733E-02 0.520864E-01 + atom # 478 + Hellmann-Feynman : 0.997939E-01 -0.126029E+00 0.144638E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218883E-03 0.649918E-03 -0.122596E-02 + Hartree pot. SCF incomplete : -0.155434E-06 -0.170299E-06 0.240765E-05 + Pulay + GGA : -0.958491E-01 0.120316E+00 -0.145249E+02 + Van der Waals : -0.111961E-04 -0.420229E-04 0.885160E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.371453E-02 -0.510586E-02 0.261813E-01 + atom # 479 + Hellmann-Feynman : 0.176448E-04 0.204155E-01 -0.430453E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387310E-08 -0.309863E-04 0.250196E-04 + Hartree pot. SCF incomplete : -0.792840E-06 0.301615E-05 -0.367200E-05 + Pulay + GGA : -0.158059E-04 -0.205245E-01 0.420712E-01 + Van der Waals : -0.444096E-07 0.271703E-04 0.114469E-04 + ---------------------------------------------------------------- + Total forces( 479) : 0.997777E-06 -0.109718E-03 -0.941247E-03 + atom # 480 + Hellmann-Feynman : -0.719837E-05 -0.131699E-01 -0.156720E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288019E-08 -0.302428E-04 -0.142999E-02 + Hartree pot. SCF incomplete : 0.227458E-06 0.757124E-07 -0.127765E-05 + Pulay + GGA : 0.668250E-05 0.125713E-01 0.130397E+00 + Van der Waals : 0.501718E-07 -0.501280E-05 -0.346149E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.235353E-06 -0.633753E-03 -0.312159E-01 + atom # 481 + Hellmann-Feynman : 0.426371E-01 -0.413351E-01 -0.679412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289104E-05 -0.290837E-04 -0.282456E-03 + Hartree pot. SCF incomplete : -0.693669E-06 -0.410381E-06 0.230003E-05 + Pulay + GGA : -0.410886E-01 0.401364E-01 0.661601E+00 + Van der Waals : 0.737686E-06 0.101591E-04 -0.267268E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.155150E-02 -0.121805E-02 -0.183587E-01 + atom # 482 + Hellmann-Feynman : -0.532355E-05 0.984054E-01 0.509082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.851790E-08 -0.883086E-05 0.127379E-03 + Hartree pot. SCF incomplete : 0.123974E-06 -0.138125E-05 -0.245442E-05 + Pulay + GGA : 0.498848E-05 -0.986721E-01 -0.511870E+00 + Van der Waals : -0.230332E-06 -0.133622E-04 -0.446810E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.449947E-06 -0.290250E-03 -0.310938E-02 + atom # 483 + Hellmann-Feynman : -0.731411E-05 0.388013E-01 0.501597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142766E-07 0.144321E-04 0.202448E-03 + Hartree pot. SCF incomplete : -0.507907E-06 0.380792E-05 -0.194823E-07 + Pulay + GGA : 0.872781E-05 -0.389795E-01 -0.502888E+00 + Van der Waals : -0.206018E-06 0.593537E-04 -0.231468E-03 + ---------------------------------------------------------------- + Total forces( 483) : 0.685495E-06 -0.100528E-03 -0.132051E-02 + atom # 484 + Hellmann-Feynman : 0.569286E-01 0.497727E-01 -0.488433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113783E-04 0.268741E-05 -0.114175E-03 + Hartree pot. SCF incomplete : 0.844057E-07 0.294721E-05 0.192611E-05 + Pulay + GGA : -0.568330E-01 -0.500687E-01 0.486221E+00 + Van der Waals : -0.341694E-04 0.348635E-05 0.409495E-03 + ---------------------------------------------------------------- + Total forces( 484) : 0.501476E-04 -0.286859E-03 -0.191422E-02 + atom # 485 + Hellmann-Feynman : -0.459151E-05 -0.531401E-01 0.820186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160769E-07 0.324529E-04 0.294661E-03 + Hartree pot. SCF incomplete : -0.524079E-07 -0.677706E-06 0.156731E-05 + Pulay + GGA : 0.148873E-05 0.540035E-01 -0.824616E+00 + Van der Waals : 0.105304E-05 0.479899E-03 0.433049E-03 + ---------------------------------------------------------------- + Total forces( 485) : -0.208607E-05 0.137501E-02 -0.370083E-02 + atom # 486 + Hellmann-Feynman : -0.179611E-04 -0.188434E-01 -0.493453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128012E-07 -0.884443E-05 -0.215269E-03 + Hartree pot. SCF incomplete : 0.300604E-06 0.378717E-07 0.644541E-06 + Pulay + GGA : 0.169330E-04 0.186926E-01 0.490486E+00 + Van der Waals : -0.597223E-06 0.217698E-03 0.274756E-03 + ---------------------------------------------------------------- + Total forces( 486) : -0.133757E-05 0.581109E-04 -0.290654E-02 + atom # 487 + Hellmann-Feynman : 0.295623E-01 0.178785E-01 0.153620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533559E-05 -0.227389E-05 -0.166154E-03 + Hartree pot. SCF incomplete : -0.964840E-07 -0.334803E-06 0.622572E-07 + Pulay + GGA : -0.296461E-01 -0.177676E-01 -0.157594E+00 + Van der Waals : 0.331086E-04 0.234249E-03 0.206972E-03 + ---------------------------------------------------------------- + Total forces( 487) : -0.454813E-04 0.342588E-03 -0.393327E-02 + atom # 488 + Hellmann-Feynman : -0.414575E-03 0.115472E+01 -0.137525E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410207E-05 0.571864E-02 0.608206E-02 + Hartree pot. SCF incomplete : -0.883793E-07 -0.195826E-05 -0.263340E-05 + Pulay + GGA : 0.482692E-03 -0.117973E+01 0.138171E+02 + Van der Waals : -0.591024E-04 0.113293E-01 -0.793602E-01 + ---------------------------------------------------------------- + Total forces( 488) : 0.482452E-05 -0.796809E-02 -0.865386E-02 + atom # 489 + Hellmann-Feynman : 0.199122E-04 0.167180E+00 0.212567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162529E-07 -0.309360E-03 0.171192E-02 + Hartree pot. SCF incomplete : 0.173117E-06 -0.902168E-07 -0.544770E-06 + Pulay + GGA : -0.237707E-04 -0.167063E+00 -0.223834E+00 + Van der Waals : 0.819930E-06 0.761629E-04 0.251751E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.288172E-05 -0.116059E-03 -0.703799E-02 + atom # 490 + Hellmann-Feynman : -0.996365E-01 0.234184E+00 -0.199863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113666E-02 0.132819E-02 -0.848257E-02 + Hartree pot. SCF incomplete : -0.311172E-06 -0.189458E-07 0.155194E-05 + Pulay + GGA : 0.989793E-01 -0.237860E+00 0.205725E+01 + Van der Waals : 0.298320E-03 0.572976E-03 -0.573597E-01 + ---------------------------------------------------------------- + Total forces( 490) : 0.777441E-03 -0.177465E-02 -0.722889E-02 + atom # 491 + Hellmann-Feynman : -0.108770E+00 -0.626185E-01 0.197302E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103989E-03 0.410507E-04 0.458779E-02 + Hartree pot. SCF incomplete : 0.581976E-06 -0.203365E-06 -0.224797E-05 + Pulay + GGA : 0.106219E+00 0.611426E-01 -0.198386E+01 + Van der Waals : 0.636615E-04 -0.942035E-05 0.584508E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.238268E-02 -0.144449E-02 0.521999E-01 + atom # 492 + Hellmann-Feynman : -0.208793E-04 -0.980379E-01 0.146431E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605214E-08 0.503902E-03 0.582662E-03 + Hartree pot. SCF incomplete : -0.211254E-07 -0.138225E-06 0.370572E-05 + Pulay + GGA : 0.202413E-04 0.937225E-01 -0.146996E+02 + Van der Waals : -0.377159E-04 -0.145007E-04 0.885848E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.383690E-04 -0.382608E-02 0.326231E-01 + atom # 493 + Hellmann-Feynman : -0.140617E+00 -0.811941E-01 -0.592943E-02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.350716E-04 -0.195885E-04 -0.809571E-05 + Hartree pot. SCF incomplete : -0.181933E-06 -0.147589E-05 -0.304300E-05 + Pulay + GGA : 0.140598E+00 0.811844E-01 0.498777E-02 + Van der Waals : 0.113389E-03 0.671202E-04 0.708277E-04 + ---------------------------------------------------------------- + Total forces( 493) : 0.590530E-04 0.363656E-04 -0.881974E-03 + atom # 494 + Hellmann-Feynman : -0.147352E-01 -0.754785E-01 -0.183526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141426E-04 -0.144171E-04 -0.144349E-02 + Hartree pot. SCF incomplete : -0.916461E-07 0.367034E-06 -0.574649E-06 + Pulay + GGA : 0.133333E-01 0.722295E-01 0.152595E+00 + Van der Waals : -0.399826E-05 -0.307659E-05 -0.345514E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.142016E-02 -0.326605E-02 -0.358304E-01 + atom # 495 + Hellmann-Feynman : -0.159085E-05 -0.921068E-01 -0.735526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.655856E-08 0.132472E-06 -0.295304E-03 + Hartree pot. SCF incomplete : -0.905462E-06 -0.274680E-06 -0.192951E-06 + Pulay + GGA : 0.245563E-05 0.886394E-01 0.713233E+00 + Van der Waals : -0.704705E-07 -0.173521E-04 -0.274165E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.117708E-06 -0.348492E-02 -0.228631E-01 + atom # 496 + Hellmann-Feynman : -0.116166E-01 -0.670384E-02 0.533173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116227E-04 -0.606839E-05 0.118524E-03 + Hartree pot. SCF incomplete : 0.468556E-08 0.588506E-06 -0.725124E-06 + Pulay + GGA : 0.114875E-01 0.663225E-02 -0.536395E+00 + Van der Waals : 0.247003E-04 0.171121E-04 -0.379602E-03 + ---------------------------------------------------------------- + Total forces( 496) : -0.116043E-03 -0.599628E-04 -0.348417E-02 + atom # 497 + Hellmann-Feynman : -0.317185E-02 -0.334029E-01 0.486136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307459E-05 -0.748903E-06 0.211513E-03 + Hartree pot. SCF incomplete : 0.857141E-06 0.229130E-06 -0.887759E-06 + Pulay + GGA : 0.316692E-02 0.332587E-01 -0.487878E+00 + Van der Waals : 0.178901E-04 0.463735E-04 -0.189737E-03 + ---------------------------------------------------------------- + Total forces( 497) : 0.168959E-04 -0.983138E-04 -0.172026E-02 + atom # 498 + Hellmann-Feynman : -0.560922E-06 -0.411549E-01 -0.532321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.717876E-08 -0.103865E-04 -0.139338E-03 + Hartree pot. SCF incomplete : -0.889790E-06 -0.130896E-05 -0.143407E-05 + Pulay + GGA : 0.152465E-05 0.409594E-01 0.529769E+00 + Van der Waals : 0.639438E-07 0.464892E-04 0.482508E-03 + ---------------------------------------------------------------- + Total forces( 498) : 0.130703E-06 -0.160674E-03 -0.221054E-02 + atom # 499 + Hellmann-Feynman : -0.178238E+00 -0.102995E+00 0.689256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209901E-04 0.169000E-04 0.372473E-03 + Hartree pot. SCF incomplete : 0.179213E-06 0.113015E-06 0.970399E-06 + Pulay + GGA : 0.178808E+00 0.103272E+00 -0.693266E+00 + Van der Waals : 0.212084E-03 0.174521E-03 0.312443E-03 + ---------------------------------------------------------------- + Total forces( 499) : 0.803855E-03 0.469025E-03 -0.332408E-02 + atom # 500 + Hellmann-Feynman : 0.143239E-01 0.608249E-01 -0.498297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118081E-04 0.309527E-04 -0.227170E-03 + Hartree pot. SCF incomplete : -0.679230E-07 0.222725E-06 0.181965E-05 + Pulay + GGA : -0.144535E-01 -0.610621E-01 0.494190E+00 + Van der Waals : -0.554539E-05 0.262014E-04 0.265119E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.146946E-03 -0.179816E-03 -0.406725E-02 + atom # 501 + Hellmann-Feynman : -0.900702E-06 -0.475259E-01 0.118032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374887E-08 0.418388E-04 -0.138961E-03 + Hartree pot. SCF incomplete : 0.176032E-06 0.180814E-06 -0.274738E-06 + Pulay + GGA : -0.420685E-06 0.474366E-01 -0.122939E+00 + Van der Waals : 0.377033E-06 0.177874E-03 0.572668E-04 + ---------------------------------------------------------------- + Total forces( 501) : -0.772071E-06 0.130549E-03 -0.498845E-02 + atom # 502 + Hellmann-Feynman : 0.449203E+01 0.259304E+01 -0.512734E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109279E-01 -0.628189E-02 0.164295E-01 + Hartree pot. SCF incomplete : 0.261954E-06 -0.628217E-07 -0.280098E-05 + Pulay + GGA : -0.446996E+01 -0.258017E+01 0.523424E+01 + Van der Waals : 0.219870E-03 -0.139200E-04 -0.860308E-01 + ---------------------------------------------------------------- + Total forces( 502) : 0.113568E-01 0.657154E-02 0.372919E-01 + atom # 503 + Hellmann-Feynman : -0.198138E+00 -0.203769E+00 0.281267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164693E-03 0.605036E-04 0.208589E-02 + Hartree pot. SCF incomplete : -0.523039E-07 0.403649E-07 -0.534588E-06 + Pulay + GGA : 0.200729E+00 0.206023E+00 -0.285240E+00 + Van der Waals : 0.343225E-03 0.713909E-03 0.300894E-02 + ---------------------------------------------------------------- + Total forces( 503) : 0.276909E-02 0.302823E-02 0.112134E-02 + atom # 504 + Hellmann-Feynman : 0.107169E-03 0.109665E+00 -0.243828E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264883E-06 0.493322E-03 -0.136610E-01 + Hartree pot. SCF incomplete : -0.765514E-07 0.380659E-06 0.226376E-05 + Pulay + GGA : -0.744206E-04 -0.112416E+00 0.250511E+01 + Van der Waals : -0.316511E-04 0.414518E-02 -0.414687E-01 + ---------------------------------------------------------------- + Total forces( 504) : 0.755498E-06 0.188781E-02 0.116976E-01 + atom # 505 + Hellmann-Feynman : -0.128943E-03 -0.875569E-03 -0.645408E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849731E-07 0.672914E-04 0.180442E-01 + Hartree pot. SCF incomplete : -0.616572E-07 0.279667E-07 0.247959E-04 + Pulay + GGA : 0.151390E-03 0.831742E-03 0.638736E+01 + Van der Waals : 0.663071E-05 0.705820E-06 -0.946195E-01 + ---------------------------------------------------------------- + Total forces( 505) : 0.289310E-04 0.241976E-04 -0.143267E+00 + atom # 506 + Hellmann-Feynman : -0.978029E-04 -0.186295E-03 0.992277E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.532715E-05 0.140599E-04 -0.535173E+00 + Hartree pot. SCF incomplete : 0.196962E-07 -0.114452E-07 -0.369706E-05 + Pulay + GGA : 0.893824E-04 0.180149E-03 -0.939038E+01 + Van der Waals : 0.122249E-06 -0.877525E-07 -0.139571E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.295144E-05 0.781436E-05 -0.167429E-01 + atom # 507 + Hellmann-Feynman : -0.433311E-05 0.102460E-03 0.153531E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245964E-05 -0.280697E-04 -0.391507E-01 + Hartree pot. SCF incomplete : -0.202079E-08 0.405497E-08 0.966829E-05 + Pulay + GGA : 0.688179E-05 0.357035E-04 -0.135024E+01 + Van der Waals : 0.251337E-06 -0.238279E-05 -0.287429E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.525764E-05 0.107715E-03 0.117187E+00 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 93.878 s, Wall clock time: 93.852 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116766402E+08 eV + | Total energy corrected : -0.228525116812866E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525116859330E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 0.296821869274579E-06 -0.686626214005539E-04 -0.883015556932751E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 0.142387855591750E-06 0.138787383476453E-03 -0.348422994720340E-02 + | 7 0.117543249159172E-05 0.112032826320940E-05 -0.169554727828971E-02 + | 8 0.141478251424085E-03 0.839683485536267E-04 -0.220985545184339E-02 + | 9 -0.127207251483952E-05 -0.897240062633471E-03 -0.331744228362051E-02 + | 10 -0.542629160508986E-06 0.126724108827149E-04 -0.468508628078947E-02 + | 11 -0.102465683691879E-03 -0.355130349794234E-04 -0.498825554574345E-02 + | 12 -0.217764378621889E-05 -0.130946614195241E-01 0.373381459267333E-01 + | 13 -0.895326787019827E-06 0.166148841841598E-04 0.356620623089997E-02 + | 14 -0.163865004679195E-02 -0.919364312456682E-03 0.116922885512460E-01 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 -0.889273817271760E-05 0.888051865318331E-04 -0.892865251600080E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.546789305726869E-04 0.335631572521186E-03 -0.305836138593858E-02 + | 21 -0.950023733731464E-04 0.353837763156243E-04 -0.171924695296952E-02 + | 22 -0.390762267848372E-06 0.166251217553121E-03 -0.229454500675041E-02 + | 23 0.394652848280529E-03 -0.158099789334087E-02 -0.291377539300351E-02 + | 24 -0.946387987791776E-04 0.229696868623990E-03 -0.405944176856798E-02 + | 25 -0.535715153196200E-06 0.244135798859306E-03 -0.431283486083746E-02 + | 26 0.160672495513905E-03 -0.305899278624288E-02 -0.418357360070526E-03 + | 27 0.124748982127421E-02 -0.386660402723001E-02 0.109527173482970E-02 + | 28 0.580209253718789E-05 -0.648234909741946E-02 0.707606040478965E-02 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 -0.116196851124805E-03 0.854254749583293E-04 -0.997510295866647E-03 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.157288748533742E-03 0.502428502803209E-04 -0.237656024018100E-02 + | 35 -0.204983853661369E-04 0.249555111908025E-03 -0.140881176363608E-02 + | 36 -0.465435098627278E-04 0.207977434974826E-03 -0.180117274047612E-02 + | 37 -0.120449368924241E-03 0.171399324900920E-03 -0.501345858687412E-02 + | 38 0.152305219003481E-03 0.177637588075640E-03 -0.291894709291491E-02 + | 39 0.150637245536584E-03 -0.530219241409171E-04 -0.307850512385185E-02 + | 40 0.862012776531292E-03 -0.437893348606939E-03 -0.386659128157709E-02 + | 41 0.541707216665865E-03 -0.269844269010287E-04 -0.631233306896086E-02 + | 42 0.201156363036932E-03 -0.251542417933218E-02 -0.305959229737882E-02 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 0.155844602977674E-04 -0.142667826677648E-03 -0.998825611832792E-03 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 -0.382687174178067E-04 -0.154517972917942E-03 -0.237836355681197E-02 + | 49 0.621681319817282E-04 0.363102870439512E-04 -0.145268617518365E-02 + | 50 -0.108700748226697E-03 -0.614246601685338E-04 -0.168372980162800E-02 + | 51 0.623051302930894E-04 -0.147783293914704E-03 -0.501350149141427E-02 + | 52 0.589333692197429E-04 0.418708286859715E-04 -0.263601204944398E-02 + | 53 -0.131134911402340E-03 -0.599385737342329E-04 -0.411942288857643E-02 + | 54 0.363312685336807E-04 0.996690946148358E-03 -0.386930009486359E-02 + | 55 0.105504335346386E-03 0.950718006678374E-04 -0.484764344521821E-02 + | 56 0.148881746927367E-03 0.104434057491182E-03 -0.351868079535067E-02 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 0.728984724861200E-04 -0.508280192221603E-04 -0.892719027695378E-03 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 0.260423054739959E-03 -0.206636996906326E-03 -0.305887777533662E-02 + | 63 0.206833665266204E-03 -0.140797322761283E-03 -0.140729519446887E-02 + | 64 0.154859646892235E-03 -0.142061070442625E-03 -0.180212634192739E-02 + | 65 -0.119769157775793E-02 0.114545963100556E-02 -0.290898550302971E-02 + | 66 0.226552671815051E-03 0.577003415840090E-04 -0.292155021471499E-02 + | 67 0.198116194959366E-04 0.181270843539221E-03 -0.307571857339753E-02 + | 68 -0.255663066637620E-02 0.174015183694422E-02 -0.414114006373097E-03 + | 69 0.221687824795036E-03 0.516869729813674E-03 -0.632103473309978E-02 + | 70 -0.210454794105845E-02 0.146536702048477E-02 -0.308149403575888E-02 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 -0.596098981592072E-04 0.362264262558265E-04 -0.883153875159634E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 0.115737285357652E-03 -0.598782010754509E-04 -0.348474953224167E-02 + | 77 -0.170959306926457E-04 -0.986295906713495E-04 -0.172017388979684E-02 + | 78 0.143139470909200E-03 -0.778800685108704E-04 -0.229283751478442E-02 + | 79 -0.807682987358381E-03 0.468532693819835E-03 -0.332519042522830E-02 + | 80 0.145615464863871E-03 -0.179336299984473E-03 -0.406759940618990E-02 + | 81 0.204110916692490E-03 -0.104823276004043E-03 -0.432218941339500E-02 + | 82 -0.113612305097350E-01 0.657198494939566E-02 0.373023810005453E-01 + | 83 -0.277145218447877E-02 0.302988933753225E-02 0.111502147078568E-02 + | 84 -0.566251392987323E-02 0.327166673904952E-02 0.706615069132683E-02 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 0.969235493222061E-04 0.570775721060212E-04 -0.942053747015857E-03 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 0.257459754140613E-03 0.153647504470797E-03 -0.310517663992010E-02 + | 91 0.788298789648761E-04 0.646874246848849E-04 -0.171946463369237E-02 + | 92 0.276224312019729E-03 0.103276363094425E-03 -0.191341507203479E-02 + | 93 -0.119542657298498E-02 -0.642045564888328E-03 -0.371964026579129E-02 + | 94 0.238893409089589E-03 -0.202005902050707E-04 -0.406268092660481E-02 + | 95 -0.307904022123386E-03 -0.105181262907348E-03 -0.395505707597679E-02 + | 96 0.688077252523056E-02 0.398462246347046E-02 -0.847557859681334E-02 + | 97 -0.400584175189691E-02 0.911676652155723E-03 0.110973484519963E-02 + | 98 0.196352340951435E-02 0.264440059819790E-03 -0.721545295343368E-02 + | 99 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 100 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 101 0.904025593899908E-05 0.891952711687292E-04 -0.892302773212182E-03 + | 102 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 103 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 104 0.539709855848123E-04 0.334764006536608E-03 -0.305853634769347E-02 + | 105 0.947267873260597E-04 0.354866369916542E-04 -0.171921761020250E-02 + | 106 0.225584525961361E-03 0.188995529302881E-03 -0.191156294856740E-02 + | 107 -0.397447114453010E-03 -0.158217228258551E-02 -0.291402898503425E-02 + | 108 0.934174868363541E-04 0.229785357346513E-03 -0.405909874139816E-02 + | 109 -0.264075956657119E-03 -0.187589540574500E-03 -0.394077347934250E-02 + | 110 -0.159934789266253E-03 -0.305622385894697E-02 -0.426804632178521E-03 + | 111 -0.125015662385949E-02 -0.386807361181843E-02 0.109914382811370E-02 + | 112 0.118305362829929E-02 0.159758774936703E-02 -0.718837852002667E-02 + | 113 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 114 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 115 0.273786683819447E-07 -0.925876210024443E-04 -0.814286438995190E-03 + | 116 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 117 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 118 -0.257991352977758E-07 0.396047806315257E-03 -0.282622967052362E-02 + | 119 0.114209372324720E-05 0.154018901384039E-03 -0.154654663028390E-02 + | 120 0.465489494621694E-04 0.207761807630981E-03 -0.180125801901188E-02 + | 121 -0.203941924431210E-05 -0.143390645115852E-02 -0.274386452126594E-02 + | 122 -0.707882443090722E-06 0.612867256956174E-03 -0.333371272353002E-02 + | 123 -0.153046552736891E-03 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0.130549247316960E-03 -0.498845495757030E-02 + | 502 0.113567971187535E-01 0.657154454242569E-02 0.372919480322392E-01 + | 503 0.276908646600956E-02 0.302823026893030E-02 0.112134021604532E-02 + | 504 0.755497665191809E-06 0.188780987931049E-02 0.116975684845484E-01 + | 505 0.289310316340369E-04 0.241975798335930E-04 -0.143266977328426E+00 + | 506 -0.295143880111121E-05 0.781436177456054E-05 -0.167429453796422E-01 + | 507 0.525764024742472E-05 0.107714990187406E-03 0.117186747218180E+00 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.785858575 Ha -912146.992739839 eV + C Energy : -707.006013320 Ha -19238.612472255 eV + Total XC Energy : -34227.791871894 Ha -931385.605212094 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.222227192 Ha -860674.927460059 eV + C Energy LDA : -1297.427261842 Ha -35304.792082753 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 11155.009 s 11165.266 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.143267E+00 eV/A. + Maximum force component is 0.143267E+00 eV/A. + Present geometry is not yet converged. + + Relaxation step number 5: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -7.39E-03 eV / -5.46E-03 eV = 1.3530 + | Harmonic / expected gain: -7.46E-03 eV / -5.46E-03 eV = 1.3653 + | Hessian eigenvalues (eV/A^2): 6.95E-01 ... 2.70E+02 + | Use Quasi-Newton step of length |H^-1 F| = 7.83E-02 A. + Finished advancing geometry + | Time : 0.558 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000039 1.46873569 10.38188836 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000071 1.46852997 16.60363959 Cu + atom -0.00000035 0.00000041 12.45799611 Cu + atom 1.27168146 0.73421029 14.52953634 Cu + atom -0.00000556 1.47118399 22.81592553 Cu + atom -0.00000130 0.00002803 18.67326928 Cu + atom 1.27235700 0.73465128 20.74638338 Cu + atom 0.00004278 1.47325638 29.01639469 Cu + atom -0.00000879 0.00010831 24.87304537 Cu + atom 1.27094105 0.73389625 26.92914953 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 Cu + atom -1.27159371 3.67072934 10.38232114 Cu + atom -1.27149820 2.20229949 6.22904360 Cu + atom -0.00000000 2.93639931 8.30539147 Cu + atom -1.27177095 3.67101895 16.60554533 Cu + atom -1.27164758 2.20262792 12.45853581 Cu + atom -0.00000086 2.93680167 14.53038277 Cu + atom -1.27119950 3.67420756 22.82360470 Cu + atom -1.27169066 2.20305331 18.67433103 Cu + atom -0.00000243 2.93862491 20.74723476 Cu + atom -1.26864383 3.67107321 29.03436470 Cu + atom -1.27133838 2.20661351 24.88506695 Cu + atom -0.00000891 2.93135615 26.95528191 Cu + atom -2.54299640 5.87279863 4.15269573 Cu + atom -1.27149820 5.13869880 2.07634787 Cu + atom -2.54278199 5.87281022 10.38257755 Cu + atom -2.54299640 4.40459897 6.22904360 Cu + atom -1.27149820 5.13869880 8.30539147 Cu + atom -2.54310963 5.87355090 16.60746367 Cu + atom -2.54320924 4.40465175 12.45908086 Cu + atom -1.27173499 5.13913079 14.53188504 Cu + atom -2.54288093 5.87251888 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atom_frac 0.88867218 0.94434146 0.21324782 Cu + atom_frac 0.83327906 0.83329539 0.17453862 Cu + atom_frac 0.94440899 0.88881830 0.19390496 Cu + atom_frac 0.88851967 0.94426339 0.27120060 Cu + atom_frac 0.83301779 0.83319352 0.23258704 Cu + atom_frac 0.94447204 0.88894573 0.25169205 Cu + atom_frac 0.00000908 0.00001307 0.28953859 Cu + atom_frac 0.00000572 0.00001205 0.31727688 O + atom_frac 0.00000781 0.00001406 0.30659058 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 060830.085 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5546 + | Number of centers in hartree multipole : 3549 + | Number of centers in electron density summation: 3052 + | Number of centers in basis integrals : 3187 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3052 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109887755 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165137 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 70.023 + | Standard deviation of batch sizes: 21.648 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 36914.19 kbyte instead of 81255.75 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8190472 + | Numerical average free-atom electrostatic potential : -6.17406960 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032277668 + | Charge integration error : 0.0032277668 + | Normalization factor for density and gradient : 0.9999997798 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032277668 + | Charge integration error : 0.0032277668 + | Normalization factor for density and gradient : 0.9999997798 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2061 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7756245 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9551.053 s, elapsed 12933.209 s + | Time get_set_sparse_local_matrix_scalapack: 1.183999 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.071 s + Finished Gram-Schmidt orthonormalization + | Time : 9.566 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.467 s 77.473 s + | Boundary condition initialization : 2.708 s 2.706 s + | Integration : 39.044 s 38.531 s + | Grid partitioning : 9.582 s 9.581 s + | Preloading free-atom quantities on grid : 7.643 s 7.643 s + | Free-atom superposition energy : 0.518 s 0.518 s + | K.-S. eigenvector reorthonormalization : 9.569 s 9.570 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.532 s + | Time get_set_full_local_matrix_scalapack: 1.800209 s + Time summed over all CPUs for getting density from density matrix: real work 17912.376 s, elapsed 26006.231 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = -3.637979E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 55.783 s 55.785 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 061043.345 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : -0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.655897E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147587E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.655950E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.02494781 eV/Angstrom + | Dipole correction potential jump : -2.66922959 eV + Time summed over all CPUs for potential: real work 4266.827 s, elapsed 18082.914 s + | RMS charge density error from multipole expansion : 0.455157E-01 + | Average real-space part of the electrostatic potential : -0.23913075 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.059 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11618.365 s, elapsed 14192.400 s + | Time get_set_full_local_matrix_scalapack: 1.599424 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.067 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1186E-03, 0.2196E+02 + Finished singularity check of overlap matrix + | Time : 12.411 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time : 12.172 s + Finished transformation to standard eigenproblem + | Time : 6.851 s + Finished solving standard eigenproblem + | Time : 21.575 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95310193 eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.888508 -8949.51165 + 2 2.00000 -328.871226 -8949.04137 + 3 2.00000 -328.871119 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0.921316 25.07029 + 10083 0.00000 0.921429 25.07337 + 10084 0.00000 0.921707 25.08092 + 10085 0.00000 0.921912 25.08649 + 10086 0.00000 0.922176 25.09368 + 10087 0.00000 0.922262 25.09602 + 10088 0.00000 0.922601 25.10526 + 10089 0.00000 0.922735 25.10889 + 10090 0.00000 0.922768 25.10979 + 10091 0.00000 0.922988 25.11577 + 10092 0.00000 0.923047 25.11738 + 10093 0.00000 0.923448 25.12831 + 10094 0.00000 0.923634 25.13336 + 10095 0.00000 0.923795 25.13775 + 10096 0.00000 0.923857 25.13943 + 10097 0.00000 0.924053 25.14475 + 10098 0.00000 0.924108 25.14625 + 10099 0.00000 0.924587 25.15928 + 10100 0.00000 0.924667 25.16148 + 10101 0.00000 0.924879 25.16723 + 10102 0.00000 0.924988 25.17020 + 10103 0.00000 0.925293 25.17851 + 10104 0.00000 0.925397 25.18134 + 10105 0.00000 0.925637 25.18787 + 10106 0.00000 0.925804 25.19242 + 10107 0.00000 0.925930 25.19584 + 10108 0.00000 0.926065 25.19952 + 10109 0.00000 0.926391 25.20838 + 10110 0.00000 0.926780 25.21896 + 10111 0.00000 0.926886 25.22186 + 10112 0.00000 0.927147 25.22895 + 10113 0.00000 0.927401 25.23586 + 10114 0.00000 0.928047 25.25344 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95398307 eV (relative to internal zero) + | Occupation number: 1.09916868 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95081773 eV (relative to internal zero) + | Occupation number: 0.74666894 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00316534 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01037777 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -1.43124221 eV + | Potential vacuum level, "lower" slab surface: 1.23798738 eV + | Work function ("upper" slab surface) : 3.52185972 eV + | Work function ("lower" slab surface) : 6.19108931 eV + | VBM (reference: upper vacuum level) : 3.52274086 eV + | CBM (reference: upper vacuum level) : 3.51957552 eV + + Total energy components: + | Sum of eigenvalues : -488730.05501141 Ha -13299021.44362177 eV + | XC energy correction : -34233.60448038 Ha -931543.77433648 eV + | XC potential correction : 44485.32130465 Ha 1210507.18262686 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 969.76061812 Ha 26388.52905269 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016228 Ha -0.00441583 eV + | --------------------------- + | Total energy : -839814.45271191 Ha -22852513.98140098 eV + | Total energy, T -> 0 : -839814.45287419 Ha -22852513.98581680 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.45303647 Ha -22852513.99023263 eV + + Derived energy quantities: + | Kinetic energy : 852359.43953546 Ha 23193880.44140379 eV + | Electrostatic energy : -1657940.28776699 Ha -45114850.64846829 eV + | Energy correction for multipole + | error in Hartree potential : -0.07918669 Ha -2.15477957 eV + | Sum of eigenvalues per atom : -26230.81152588 eV + | Total energy (T->0) per atom : -45073.99208248 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.99209119 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.390 s + | Time get_set_full_local_matrix_scalapack: 1.768183 s + Time summed over all CPUs for getting density from density matrix: real work 18153.776 s, elapsed 19859.951 s + Integration grid: deviation in total charge ( - N_e) = 4.729372E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1881E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 165.119 s 165.131 s + | Charge density update : 43.519 s 43.522 s + | Density mixing & preconditioning : 0.004 s 0.004 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 35.490 s 35.492 s + | Integration : 27.827 s 27.828 s + | Solution of K.-S. eqns. : 58.113 s 58.120 s + | Total energy evaluation : 0.030 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.694 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 061328.527 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0018555329 + | Charge integration error : 0.0018555329 + | Normalization factor for density and gradient : 0.9999998734 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.360345E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147647E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.360203E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.11250488 eV/Angstrom + | Dipole correction potential jump : 12.03718095 eV + Time summed over all CPUs for potential: real work 4146.464 s, elapsed 4434.706 s + | RMS charge density error from multipole expansion : 0.453425E-01 + | Average real-space part of the electrostatic potential : -0.23999275 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.085 s, elapsed 13091.983 s + | Time get_set_full_local_matrix_scalapack: 2.005348 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.899 s + Finished solving standard eigenproblem + | Time : 21.578 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -2.24504051 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -2.24507214 eV (relative to internal zero) + | Occupation number: 1.00356937 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -2.24428583 eV (relative to internal zero) + | Occupation number: 0.91500565 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00078631 eV between HOMO at k-point 2 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00224349 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488922.65072239 Ha -13304262.23956620 eV + | XC energy correction : -34232.93398237 Ha -931525.52915733 eV + | XC potential correction : 44484.44488463 Ha 1210483.33402477 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1092.54723910 Ha 29729.72300755 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00033039 Ha -0.00899049 eV + | --------------------------- + | Total energy : -839884.46772392 Ha -22854419.18681348 eV + | Total energy, T -> 0 : -839884.46805432 Ha -22854419.19580397 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839884.46838471 Ha -22854419.20479446 eV + + Derived energy quantities: + | Kinetic energy : 852282.36650997 Ha 23191783.17767271 eV + | Electrostatic energy : -1657933.90025152 Ha -45114676.83532886 eV + | Energy correction for multipole + | error in Hartree potential : -0.07912754 Ha -2.15316986 eV + | Sum of eigenvalues per atom : -26241.14840151 eV + | Total energy (T->0) per atom : -45077.74989310 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45077.74991084 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.425 s + | Time get_set_full_local_matrix_scalapack: 1.760324 s + Time summed over all CPUs for getting density from density matrix: real work 18156.676 s, elapsed 19913.101 s + Integration grid: deviation in total charge ( - N_e) = 6.548362E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2379E+01 + | Change of sum of eigenvalues : -0.5241E+04 eV + | Change of total energy : -0.1905E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.453 s 120.416 s + | Charge density update : 43.651 s 43.654 s + | Density mixing & preconditioning : 7.890 s 7.843 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.771 s 8.771 s + | Integration : 25.672 s 25.674 s + | Solution of K.-S. eqns. : 34.329 s 34.334 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 061528.990 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0056113606 + | Charge integration error : 0.0056113606 + | Normalization factor for density and gradient : 0.9999996172 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.569998E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148153E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.570027E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.06869401 eV/Angstrom + | Dipole correction potential jump : 7.34974524 eV + Time summed over all CPUs for potential: real work 4146.446 s, elapsed 4431.880 s + | RMS charge density error from multipole expansion : 0.453503E-01 + | Average real-space part of the electrostatic potential : -0.24025919 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.892 s, elapsed 13073.075 s + | Time get_set_full_local_matrix_scalapack: 2.004202 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.480 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -3.60503145 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -3.60531965 eV (relative to internal zero) + | Occupation number: 1.03251094 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -3.60381877 eV (relative to internal zero) + | Occupation number: 0.86383057 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00150089 eV between HOMO at k-point 3 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00168819 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488737.39248101 Ha -13299221.10632808 eV + | XC energy correction : -34232.69568570 Ha -931519.04477505 eV + | XC potential correction : 44484.13349133 Ha 1210474.86058188 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 958.48153572 Ha 26081.60960461 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00054916 Ha -0.01494341 eV + | --------------------------- + | Total energy : -839833.34828255 Ha -22853028.15603892 eV + | Total energy, T -> 0 : -839833.34883171 Ha -22853028.17098233 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839833.34938087 Ha -22853028.18592574 eV + + Derived energy quantities: + | Kinetic energy : 852331.11174365 Ha 23193109.60296892 eV + | Electrostatic energy : -1657931.76434050 Ha -45114618.71423279 eV + | Energy correction for multipole + | error in Hartree potential : -0.07877965 Ha -2.14370338 eV + | Sum of eigenvalues per atom : -26231.20533793 eV + | Total energy (T->0) per atom : -45075.00625440 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45075.00628388 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.406 s + | Time get_set_full_local_matrix_scalapack: 1.802144 s + Time summed over all CPUs for getting density from density matrix: real work 18159.379 s, elapsed 19864.180 s + Integration grid: deviation in total charge ( - N_e) = 4.911271E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1998E+02 + | Change of sum of eigenvalues : 0.5041E+04 eV + | Change of total energy : 0.1391E+04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.230 s 120.198 s + | Charge density update : 43.576 s 43.579 s + | Density mixing & preconditioning : 7.892 s 7.849 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.764 s 8.764 s + | Integration : 25.635 s 25.637 s + | Solution of K.-S. eqns. : 34.224 s 34.228 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 061729.236 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9949536239 + | Charge integration error : -0.0050463761 + | Normalization factor for density and gradient : 1.0000003443 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.269795E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147064E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.269362E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.05417874 eV/Angstrom + | Dipole correction potential jump : 5.79672008 eV + Time summed over all CPUs for potential: real work 4147.502 s, elapsed 4434.615 s + | RMS charge density error from multipole expansion : 0.453313E-01 + | Average real-space part of the electrostatic potential : -0.24057642 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.661 s, elapsed 13092.810 s + | Time get_set_full_local_matrix_scalapack: 2.010077 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.935 s + Finished solving standard eigenproblem + | Time : 21.490 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.17883209 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.17932010 eV (relative to internal zero) + | Occupation number: 1.05502158 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.17807906 eV (relative to internal zero) + | Occupation number: 0.91518994 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00124103 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00273903 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488728.19948357 Ha -13298970.95214017 eV + | XC energy correction : -34232.63410151 Ha -931517.36898404 eV + | XC potential correction : 44484.05309946 Ha 1210472.67300785 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 960.13718462 Ha 26126.66210344 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00050659 Ha -0.01378508 eV + | --------------------------- + | Total energy : -839822.51844390 Ha -22852733.46113519 eV + | Total energy, T -> 0 : -839822.51895049 Ha -22852733.47492027 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839822.51945708 Ha -22852733.48870534 eV + + Derived energy quantities: + | Kinetic energy : 852341.34068972 Ha 23193387.94675336 eV + | Electrostatic energy : -1657931.22503210 Ha -45114604.03890450 eV + | Energy correction for multipole + | error in Hartree potential : -0.07959384 Ha -2.16585848 eV + | Sum of eigenvalues per atom : -26230.71193716 eV + | Total energy (T->0) per atom : -45074.42499984 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.42502703 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.420 s + | Time get_set_full_local_matrix_scalapack: 1.713405 s + Time summed over all CPUs for getting density from density matrix: real work 18164.913 s, elapsed 19796.329 s + Integration grid: deviation in total charge ( - N_e) = 6.002665E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9929E+01 + | Change of sum of eigenvalues : 0.2502E+03 eV + | Change of total energy : 0.2947E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.104 s 120.070 s + | Charge density update : 43.367 s 43.370 s + | Density mixing & preconditioning : 7.891 s 7.847 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.772 s 8.773 s + | Integration : 25.674 s 25.675 s + | Solution of K.-S. eqns. : 34.246 s 34.252 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 061929.359 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9955382509 + | Charge integration error : -0.0044617491 + | Normalization factor for density and gradient : 1.0000003044 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.138761E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148290E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.138584E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.04339830 eV/Angstrom + | Dipole correction potential jump : 4.64329352 eV + Time summed over all CPUs for potential: real work 4149.541 s, elapsed 4436.602 s + | RMS charge density error from multipole expansion : 0.452928E-01 + | Average real-space part of the electrostatic potential : -0.24071049 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.739 s, elapsed 13082.562 s + | Time get_set_full_local_matrix_scalapack: 2.000725 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.938 s + Finished solving standard eigenproblem + | Time : 21.489 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.57512679 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.57645720 eV (relative to internal zero) + | Occupation number: 1.14923938 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.57496287 eV (relative to internal zero) + | Occupation number: 0.98150458 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00149433 eV between HOMO at k-point 2 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00159848 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488736.49076188 Ha -13299196.56930220 eV + | XC energy correction : -34232.60498250 Ha -931516.57661552 eV + | XC potential correction : 44484.01491548 Ha 1210471.63396877 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 973.75691174 Ha 26497.27373490 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00064551 Ha -0.01756533 eV + | --------------------------- + | Total energy : -839817.19906006 Ha -22852588.71333634 eV + | Total energy, T -> 0 : -839817.19970557 Ha -22852588.73090167 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839817.20035109 Ha -22852588.74846701 eV + + Derived energy quantities: + | Kinetic energy : 852346.36930217 Ha 23193524.78226044 eV + | Electrostatic energy : -1657930.96337973 Ha -45114596.91898126 eV + | Energy correction for multipole + | error in Hartree potential : -0.07996015 Ha -2.17582651 eV + | Sum of eigenvalues per atom : -26231.15694142 eV + | Total energy (T->0) per atom : -45074.13950868 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.13954333 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.415 s + | Time get_set_full_local_matrix_scalapack: 1.726267 s + Time summed over all CPUs for getting density from density matrix: real work 18157.224 s, elapsed 19859.633 s + Integration grid: deviation in total charge ( - N_e) = 8.003553E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7134E+01 + | Change of sum of eigenvalues : -0.2256E+03 eV + | Change of total energy : 0.1447E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.167 s 120.128 s + | Charge density update : 43.498 s 43.500 s + | Density mixing & preconditioning : 7.877 s 7.828 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.773 s 8.773 s + | Integration : 25.654 s 25.655 s + | Solution of K.-S. eqns. : 34.225 s 34.231 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 062129.538 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9979299085 + | Charge integration error : -0.0020700915 + | Normalization factor for density and gradient : 1.0000001412 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.363100E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148360E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.363960E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.03597434 eV/Angstrom + | Dipole correction potential jump : 3.84898486 eV + Time summed over all CPUs for potential: real work 4148.851 s, elapsed 4436.127 s + | RMS charge density error from multipole expansion : 0.452597E-01 + | Average real-space part of the electrostatic potential : -0.24070005 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.681 s, elapsed 13080.266 s + | Time get_set_full_local_matrix_scalapack: 1.996242 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.624 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.84641468 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.84672844 eV (relative to internal zero) + | Occupation number: 1.03539147 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.84567129 eV (relative to internal zero) + | Occupation number: 0.91627139 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00105714 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00155873 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488756.28854234 Ha -13299735.29431868 eV + | XC energy correction : -34232.58645100 Ha -931516.07234754 eV + | XC potential correction : 44483.99053902 Ha 1210470.97065158 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 996.16802454 Ha 27107.11114237 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00055174 Ha -0.01501368 eV + | --------------------------- + | Total energy : -839814.59157268 Ha -22852517.75999454 eV + | Total energy, T -> 0 : -839814.59212442 Ha -22852517.77500822 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.59267616 Ha -22852517.79002190 eV + + Derived energy quantities: + | Kinetic energy : 852348.81846293 Ha 23193591.42731548 eV + | Electrostatic energy : -1657930.82358461 Ha -45114593.11496248 eV + | Energy correction for multipole + | error in Hartree potential : -0.07998946 Ha -2.17662395 eV + | Sum of eigenvalues per atom : -26232.21951542 eV + | Total energy (T->0) per atom : -45073.99955623 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.99958584 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.430 s + | Time get_set_full_local_matrix_scalapack: 1.727309 s + Time summed over all CPUs for getting density from density matrix: real work 18160.046 s, elapsed 19825.527 s + Integration grid: deviation in total charge ( - N_e) = 8.003553E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5380E+01 + | Change of sum of eigenvalues : -0.5387E+03 eV + | Change of total energy : 0.7095E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.311 s 120.274 s + | Charge density update : 43.477 s 43.477 s + | Density mixing & preconditioning : 7.887 s 7.840 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.772 s 8.773 s + | Integration : 25.650 s 25.651 s + | Solution of K.-S. eqns. : 34.374 s 34.382 s + | Total energy evaluation : 0.005 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 062329.866 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0010815780 + | Charge integration error : 0.0010815780 + | Normalization factor for density and gradient : 0.9999999262 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.621942E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146855E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.624992E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02955068 eV/Angstrom + | Dipole correction potential jump : 3.16170154 eV + Time summed over all CPUs for potential: real work 4148.043 s, elapsed 4438.490 s + | RMS charge density error from multipole expansion : 0.452327E-01 + | Average real-space part of the electrostatic potential : -0.24064193 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11809.115 s, elapsed 13077.314 s + | Time get_set_full_local_matrix_scalapack: 1.974572 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.551 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98693973 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98734458 eV (relative to internal zero) + | Occupation number: 1.04565749 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97985823 eV (relative to internal zero) + | Occupation number: 0.31659672 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00748635 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01416614 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488769.59484231 Ha -13300097.37716342 eV + | XC energy correction : -34232.55330575 Ha -931515.17041951 eV + | XC potential correction : 44483.94714737 Ha 1210469.78990469 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1011.14117699 Ha 27514.55135092 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013796 Ha -0.00375401 eV + | --------------------------- + | Total energy : -839812.93496660 Ha -22852472.68144960 eV + | Total energy, T -> 0 : -839812.93510456 Ha -22852472.68520361 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839812.93524251 Ha -22852472.68895762 eV + + Derived energy quantities: + | Kinetic energy : 852350.10872473 Ha 23193626.53712554 eV + | Electrostatic energy : -1657930.49038558 Ha -45114584.04815563 eV + | Energy correction for multipole + | error in Hartree potential : -0.07979951 Ha -2.17145514 eV + | Sum of eigenvalues per atom : -26232.93368277 eV + | Total energy (T->0) per atom : -45073.91062170 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.91062911 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.385 s + | Time get_set_full_local_matrix_scalapack: 1.766035 s + Time summed over all CPUs for getting density from density matrix: real work 18157.344 s, elapsed 19867.775 s + Integration grid: deviation in total charge ( - N_e) = 6.730261E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3752E+01 + | Change of sum of eigenvalues : -0.3621E+03 eV + | Change of total energy : 0.4508E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.406 s 120.379 s + | Charge density update : 43.533 s 43.535 s + | Density mixing & preconditioning : 7.898 s 7.855 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.789 s 8.789 s + | Integration : 25.657 s 25.660 s + | Solution of K.-S. eqns. : 34.380 s 34.385 s + | Total energy evaluation : 0.007 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 062530.302 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9994177865 + | Charge integration error : -0.0005822135 + | Normalization factor for density and gradient : 1.0000000397 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.398246E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147288E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.398059E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01853591 eV/Angstrom + | Dipole correction potential jump : 1.98320368 eV + Time summed over all CPUs for potential: real work 4146.691 s, elapsed 4434.145 s + | RMS charge density error from multipole expansion : 0.451406E-01 + | Average real-space part of the electrostatic potential : -0.24056506 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.540 s, elapsed 13087.970 s + | Time get_set_full_local_matrix_scalapack: 2.019394 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.660 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.11599240 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.12014496 eV (relative to internal zero) + | Occupation number: 1.44297132 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.11526907 eV (relative to internal zero) + | Occupation number: 0.91852312 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00487589 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488776.76643576 Ha -13300292.52615012 eV + | XC energy correction : -34232.47295558 Ha -931512.98398012 eV + | XC potential correction : 44483.84197206 Ha 1210466.92793905 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1020.22239204 Ha 27761.66378532 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00024672 Ha -0.00671360 eV + | --------------------------- + | Total energy : -839811.05017013 Ha -22852421.39352816 eV + | Total energy, T -> 0 : -839811.05041685 Ha -22852421.40024175 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839811.05066357 Ha -22852421.40695535 eV + + Derived energy quantities: + | Kinetic energy : 852351.15498908 Ha 23193655.00742692 eV + | Electrostatic energy : -1657929.73220363 Ha -45114563.41697495 eV + | Energy correction for multipole + | error in Hartree potential : -0.07947894 Ha -2.16273207 eV + | Sum of eigenvalues per atom : -26233.31859201 eV + | Total energy (T->0) per atom : -45073.80946793 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.80948117 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.393 s + | Time get_set_full_local_matrix_scalapack: 1.798901 s + Time summed over all CPUs for getting density from density matrix: real work 18154.994 s, elapsed 19825.988 s + Integration grid: deviation in total charge ( - N_e) = 6.912160E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2814E+01 + | Change of sum of eigenvalues : -0.1951E+03 eV + | Change of total energy : 0.5129E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.288 s 120.250 s + | Charge density update : 43.483 s 43.486 s + | Density mixing & preconditioning : 7.840 s 7.791 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.780 s 8.780 s + | Integration : 25.665 s 25.667 s + | Solution of K.-S. eqns. : 34.373 s 34.378 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 062730.599 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9919106529 + | Charge integration error : -0.0080893471 + | Normalization factor for density and gradient : 1.0000005518 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.195095E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147765E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.194663E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01204147 eV/Angstrom + | Dipole correction potential jump : 1.28834677 eV + Time summed over all CPUs for potential: real work 4144.860 s, elapsed 4431.325 s + | RMS charge density error from multipole expansion : 0.449378E-01 + | Average real-space part of the electrostatic potential : -0.24057694 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.110 s, elapsed 13093.983 s + | Time get_set_full_local_matrix_scalapack: 2.015217 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.959 s + Finished solving standard eigenproblem + | Time : 21.696 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.11383303 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.11942747 eV (relative to internal zero) + | Occupation number: 1.57115757 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.11161790 eV (relative to internal zero) + | Occupation number: 0.75407788 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00780958 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01052451 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488756.66426579 Ha -13299745.51827393 eV + | XC energy correction : -34232.31300952 Ha -931508.63162645 eV + | XC potential correction : 44483.63279609 Ha 1210461.23597120 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1000.90994248 Ha 27236.14529475 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016004 Ha -0.00435501 eV + | --------------------------- + | Total energy : -839810.30967964 Ha -22852401.24375671 eV + | Total energy, T -> 0 : -839810.30983968 Ha -22852401.24811172 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839810.30999973 Ha -22852401.25246672 eV + + Derived energy quantities: + | Kinetic energy : 852350.48557811 Ha 23193636.79182767 eV + | Electrostatic energy : -1657928.48224823 Ha -45114529.40395793 eV + | Energy correction for multipole + | error in Hartree potential : -0.07943922 Ha -2.16165126 eV + | Sum of eigenvalues per atom : -26232.23968101 eV + | Total energy (T->0) per atom : -45073.76972014 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.76972873 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.420 s + | Time get_set_full_local_matrix_scalapack: 1.702960 s + Time summed over all CPUs for getting density from density matrix: real work 18156.325 s, elapsed 19880.201 s + Integration grid: deviation in total charge ( - N_e) = 6.730261E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2020E+01 + | Change of sum of eigenvalues : 0.5470E+03 eV + | Change of total energy : 0.2015E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.445 s 120.414 s + | Charge density update : 43.521 s 43.523 s + | Density mixing & preconditioning : 7.883 s 7.840 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.762 s 8.763 s + | Integration : 25.676 s 25.677 s + | Solution of K.-S. eqns. : 34.464 s 34.469 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 062931.060 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9671191853 + | Charge integration error : -0.0328808147 + | Normalization factor for density and gradient : 1.0000022431 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.338047E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148251E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.337972E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00151867 eV/Angstrom + | Dipole correction potential jump : 0.16248677 eV + Time summed over all CPUs for potential: real work 4142.590 s, elapsed 4426.252 s + | RMS charge density error from multipole expansion : 0.440147E-01 + | Average real-space part of the electrostatic potential : -0.24091260 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.515 s, elapsed 13087.581 s + | Time get_set_full_local_matrix_scalapack: 2.015576 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.707 s + Finished back-transformation of eigenvectors + | Time : 3.118 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.00950018 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00967924 eV (relative to internal zero) + | Occupation number: 1.02020212 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00810462 eV (relative to internal zero) + | Occupation number: 0.84354336 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00157462 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00345239 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.15556685 Ha -13298452.74080000 eV + | XC energy correction : -34231.41317561 Ha -931484.14589998 eV + | XC potential correction : 44482.45576379 Ha 1210429.20729270 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 954.56388575 Ha 25975.00492489 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00035541 Ha -0.00967112 eV + | --------------------------- + | Total energy : -839809.42423583 Ha -22852377.14960467 eV + | Total energy, T -> 0 : -839809.42459123 Ha -22852377.15927579 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.42494664 Ha -22852377.16894691 eV + + Derived energy quantities: + | Kinetic energy : 852342.68531358 Ha 23193424.53583034 eV + | Electrostatic energy : -1657920.69637379 Ha -45114317.53953503 eV + | Energy correction for multipole + | error in Hartree potential : -0.07953648 Ha -2.16429776 eV + | Sum of eigenvalues per atom : -26229.68982406 eV + | Total energy (T->0) per atom : -45073.72220764 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72222672 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.422 s + | Time get_set_full_local_matrix_scalapack: 1.732741 s + Time summed over all CPUs for getting density from density matrix: real work 18159.033 s, elapsed 19834.342 s + Integration grid: deviation in total charge ( - N_e) = 7.094059E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1734E+01 + | Change of sum of eigenvalues : 0.1293E+04 eV + | Change of total energy : 0.2409E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.371 s 120.336 s + | Charge density update : 43.461 s 43.463 s + | Density mixing & preconditioning : 7.896 s 7.852 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.752 s 8.753 s + | Integration : 25.663 s 25.664 s + | Solution of K.-S. eqns. : 34.458 s 34.462 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 063131.445 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9842724232 + | Charge integration error : -0.0157275768 + | Normalization factor for density and gradient : 1.0000010729 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.107085E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148946E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.106849E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00348190 eV/Angstrom + | Dipole correction potential jump : -0.37253683 eV + Time summed over all CPUs for potential: real work 4139.447 s, elapsed 4420.402 s + | RMS charge density error from multipole expansion : 0.434778E-01 + | Average real-space part of the electrostatic potential : -0.24114986 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.239 s, elapsed 13082.847 s + | Time get_set_full_local_matrix_scalapack: 1.997086 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.586 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96634305 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96660309 eV (relative to internal zero) + | Occupation number: 1.02933569 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95929520 eV (relative to internal zero) + | Occupation number: 0.31890236 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00730789 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00841087 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488683.29480951 Ha -13297749.03378845 eV + | XC energy correction : -34230.78047222 Ha -931466.92916458 eV + | XC potential correction : 44481.62775607 Ha 1210406.67605620 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 929.18385510 Ha 25284.37915224 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00019264 Ha -0.00524192 eV + | --------------------------- + | Total energy : -839809.13881346 Ha -22852369.38286687 eV + | Total energy, T -> 0 : -839809.13900609 Ha -22852369.38810879 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.13919873 Ha -22852369.39335071 eV + + Derived energy quantities: + | Kinetic energy : 852336.39522221 Ha 23193253.37373557 eV + | Electrostatic energy : -1657914.75356345 Ha -45114155.82743786 eV + | Energy correction for multipole + | error in Hartree potential : -0.07944387 Ha -2.16177760 eV + | Sum of eigenvalues per atom : -26228.30184179 eV + | Total energy (T->0) per atom : -45073.70687990 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70689024 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.490 s + | Time get_set_full_local_matrix_scalapack: 1.697911 s + Time summed over all CPUs for getting density from density matrix: real work 18156.785 s, elapsed 19824.890 s + Integration grid: deviation in total charge ( - N_e) = 9.458745E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1476E+01 + | Change of sum of eigenvalues : 0.7037E+03 eV + | Change of total energy : 0.7767E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.216 s 120.177 s + | Charge density update : 43.481 s 43.482 s + | Density mixing & preconditioning : 7.897 s 7.852 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.752 s 8.752 s + | Integration : 25.655 s 25.656 s + | Solution of K.-S. eqns. : 34.286 s 34.292 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 063331.675 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0056505479 + | Charge integration error : 0.0056505479 + | Normalization factor for density and gradient : 0.9999996145 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.487782E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.152960E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.488181E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00400919 eV/Angstrom + | Dipole correction potential jump : 0.42895293 eV + Time summed over all CPUs for potential: real work 4136.403 s, elapsed 4411.876 s + | RMS charge density error from multipole expansion : 0.429441E-01 + | Average real-space part of the electrostatic potential : -0.24148665 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.079 s, elapsed 13085.099 s + | Time get_set_full_local_matrix_scalapack: 2.020623 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.939 s + Finished solving standard eigenproblem + | Time : 21.520 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.08128800 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.08151680 eV (relative to internal zero) + | Occupation number: 1.02581257 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.08125612 eV (relative to internal zero) + | Occupation number: 0.99640227 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00026068 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00189607 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488756.87216149 Ha -13299751.17540363 eV + | XC energy correction : -34229.96719186 Ha -931444.79868016 eV + | XC potential correction : 44480.56206252 Ha 1210377.67705937 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1002.72919476 Ha 27285.64966806 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00043820 Ha -0.01192398 eV + | --------------------------- + | Total energy : -839809.42323896 Ha -22852377.12247863 eV + | Total energy, T -> 0 : -839809.42367716 Ha -22852377.13440261 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.42411536 Ha -22852377.14632659 eV + + Derived energy quantities: + | Kinetic energy : 852326.24759057 Ha 23192977.24262927 eV + | Electrostatic energy : -1657905.70363767 Ha -45113909.56642774 eV + | Energy correction for multipole + | error in Hartree potential : -0.07873085 Ha -2.14237552 eV + | Sum of eigenvalues per atom : -26232.25083906 eV + | Total energy (T->0) per atom : -45073.72215859 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72218210 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.392 s + | Time get_set_full_local_matrix_scalapack: 1.798320 s + Time summed over all CPUs for getting density from density matrix: real work 18161.120 s, elapsed 19877.160 s + Integration grid: deviation in total charge ( - N_e) = 9.640644E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1295E+01 + | Change of sum of eigenvalues : -0.2002E+04 eV + | Change of total energy : -0.7740E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.302 s 120.264 s + | Charge density update : 43.583 s 43.585 s + | Density mixing & preconditioning : 7.897 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.724 s 8.725 s + | Integration : 25.659 s 25.660 s + | Solution of K.-S. eqns. : 34.300 s 34.305 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 063531.988 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9920211417 + | Charge integration error : -0.0079788583 + | Normalization factor for density and gradient : 1.0000005443 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.135728E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.155169E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.135760E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00215203 eV/Angstrom + | Dipole correction potential jump : -0.23025069 eV + Time summed over all CPUs for potential: real work 4134.875 s, elapsed 4406.501 s + | RMS charge density error from multipole expansion : 0.425967E-01 + | Average real-space part of the electrostatic potential : -0.24153732 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.342 s, elapsed 13094.857 s + | Time get_set_full_local_matrix_scalapack: 2.013348 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.946 s + Finished solving standard eigenproblem + | Time : 21.558 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.13008054 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.13094913 eV (relative to internal zero) + | Occupation number: 1.09776481 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.12925452 eV (relative to internal zero) + | Occupation number: 0.90700540 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00169462 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01171935 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488775.14907247 Ha -13300248.51545585 eV + | XC energy correction : -34229.55131283 Ha -931433.48203581 eV + | XC potential correction : 44480.01634280 Ha 1210362.82727008 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1021.59448291 Ha 27799.00027752 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00009444 Ha -0.00256991 eV + | --------------------------- + | Total energy : -839808.96470249 Ha -22852364.64506633 eV + | Total energy, T -> 0 : -839808.96479693 Ha -22852364.64763624 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.96489137 Ha -22852364.65020615 eV + + Derived energy quantities: + | Kinetic energy : 852321.91557451 Ha 23192859.36247445 eV + | Electrostatic energy : -1657901.32896417 Ha -45113790.52550497 eV + | Energy correction for multipole + | error in Hartree potential : -0.07854017 Ha -2.13718676 eV + | Sum of eigenvalues per atom : -26233.23178591 eV + | Total energy (T->0) per atom : -45073.69752985 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69753492 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.391 s + | Time get_set_full_local_matrix_scalapack: 1.753883 s + Time summed over all CPUs for getting density from density matrix: real work 18162.263 s, elapsed 19847.649 s + Integration grid: deviation in total charge ( - N_e) = 1.127773E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1353E+01 + | Change of sum of eigenvalues : -0.4973E+03 eV + | Change of total energy : 0.1248E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.230 s 120.196 s + | Charge density update : 43.480 s 43.483 s + | Density mixing & preconditioning : 7.893 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.725 s 8.726 s + | Integration : 25.677 s 25.680 s + | Solution of K.-S. eqns. : 34.315 s 34.319 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 063732.235 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9968948146 + | Charge integration error : -0.0031051854 + | Normalization factor for density and gradient : 1.0000002118 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.259917E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.155436E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.260025E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00369016 eV/Angstrom + | Dipole correction potential jump : 0.39481982 eV + Time summed over all CPUs for potential: real work 4134.287 s, elapsed 4407.664 s + | RMS charge density error from multipole expansion : 0.425817E-01 + | Average real-space part of the electrostatic potential : -0.24145395 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.365 s, elapsed 13087.065 s + | Time get_set_full_local_matrix_scalapack: 1.997229 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.960 s + Finished solving standard eigenproblem + | Time : 21.566 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.11099204 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.11968519 eV (relative to internal zero) + | Occupation number: 1.78107700 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.11096640 eV (relative to internal zero) + | Occupation number: 0.99710704 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00871879 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01169887 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488777.79895035 Ha -13300320.62230178 eV + | XC energy correction : -34229.64345923 Ha -931435.98946691 eV + | XC potential correction : 44480.13623149 Ha 1210366.08960735 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1023.85623435 Ha 27860.54566558 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014515 Ha -0.00394972 eV + | --------------------------- + | Total energy : -839809.32508664 Ha -22852374.45161804 eV + | Total energy, T -> 0 : -839809.32523179 Ha -22852374.45556776 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.32537694 Ha -22852374.45951748 eV + + Derived energy quantities: + | Kinetic energy : 852322.58654000 Ha 23192877.62037450 eV + | Electrostatic energy : -1657902.26816741 Ha -45113816.08252562 eV + | Energy correction for multipole + | error in Hartree potential : -0.07875269 Ha -2.14296967 eV + | Sum of eigenvalues per atom : -26233.37400848 eV + | Total energy (T->0) per atom : -45073.71687489 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71688268 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.412 s + | Time get_set_full_local_matrix_scalapack: 1.712749 s + Time summed over all CPUs for getting density from density matrix: real work 18158.506 s, elapsed 19866.808 s + Integration grid: deviation in total charge ( - N_e) = 8.731149E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1002E+01 + | Change of sum of eigenvalues : -0.7211E+02 eV + | Change of total energy : -0.9807E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.231 s 120.195 s + | Charge density update : 43.499 s 43.501 s + | Density mixing & preconditioning : 7.896 s 7.850 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.716 s 8.717 s + | Integration : 25.662 s 25.664 s + | Solution of K.-S. eqns. : 34.316 s 34.321 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 063932.482 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020780453 + | Charge integration error : 0.0020780453 + | Normalization factor for density and gradient : 0.9999998582 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.671654E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.154948E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.673609E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00298475 eV/Angstrom + | Dipole correction potential jump : 0.31934616 eV + Time summed over all CPUs for potential: real work 4134.821 s, elapsed 4415.938 s + | RMS charge density error from multipole expansion : 0.426198E-01 + | Average real-space part of the electrostatic potential : -0.24147136 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.378 s, elapsed 13087.797 s + | Time get_set_full_local_matrix_scalapack: 2.001743 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.646 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.08948376 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.08955621 eV (relative to internal zero) + | Occupation number: 1.00817467 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.08930896 eV (relative to internal zero) + | Occupation number: 0.98027769 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00024725 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00123002 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488760.62297021 Ha -13299853.24010180 eV + | XC energy correction : -34229.65469429 Ha -931436.29518844 eV + | XC potential correction : 44480.15138331 Ha 1210366.50190939 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1006.73381335 Ha 27394.62088432 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00045205 Ha -0.01230097 eV + | --------------------------- + | Total energy : -839809.26761072 Ha -22852372.88761880 eV + | Total energy, T -> 0 : -839809.26806278 Ha -22852372.89991977 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.26851483 Ha -22852372.91222074 eV + + Derived energy quantities: + | Kinetic energy : 852322.81255625 Ha 23192883.77058965 eV + | Electrostatic energy : -1657902.42547269 Ha -45113820.36302002 eV + | Energy correction for multipole + | error in Hartree potential : -0.07867942 Ha -2.14097590 eV + | Sum of eigenvalues per atom : -26232.45215010 eV + | Total energy (T->0) per atom : -45073.71380655 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71383081 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.424 s + | Time get_set_full_local_matrix_scalapack: 1.726593 s + Time summed over all CPUs for getting density from density matrix: real work 18161.581 s, elapsed 19775.228 s + Integration grid: deviation in total charge ( - N_e) = 6.912160E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1402E+01 + | Change of sum of eigenvalues : 0.4674E+03 eV + | Change of total energy : 0.1564E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.173 s 120.135 s + | Charge density update : 43.343 s 43.346 s + | Density mixing & preconditioning : 7.899 s 7.851 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.733 s 8.733 s + | Integration : 25.664 s 25.666 s + | Solution of K.-S. eqns. : 34.394 s 34.398 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 064132.662 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9901692030 + | Charge integration error : -0.0098307970 + | Normalization factor for density and gradient : 1.0000006706 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.523615E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.155058E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.523708E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00228985 eV/Angstrom + | Dipole correction potential jump : -0.24499700 eV + Time summed over all CPUs for potential: real work 4133.370 s, elapsed 4402.727 s + | RMS charge density error from multipole expansion : 0.424272E-01 + | Average real-space part of the electrostatic potential : -0.24148452 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.842 s, elapsed 13082.223 s + | Time get_set_full_local_matrix_scalapack: 2.039723 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.608 s + Finished back-transformation of eigenvectors + | Time : 3.126 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.07779600 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.07845199 eV (relative to internal zero) + | Occupation number: 1.07391425 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.07726656 eV (relative to internal zero) + | Occupation number: 0.94031493 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00118543 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01434526 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488748.04810359 Ha -13299511.06057133 eV + | XC energy correction : -34229.43716249 Ha -931430.37584718 eV + | XC potential correction : 44479.86600078 Ha 1210358.73625566 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 994.50743699 Ha 27061.92425609 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00009152 Ha -0.00249043 eV + | --------------------------- + | Total energy : -839808.98697121 Ha -22852365.25102902 eV + | Total energy, T -> 0 : -839808.98706273 Ha -22852365.25351945 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.98715425 Ha -22852365.25600988 eV + + Derived energy quantities: + | Kinetic energy : 852321.00215580 Ha 23192834.50708684 eV + | Electrostatic energy : -1657900.55196452 Ha -45113769.38226868 eV + | Energy correction for multipole + | error in Hartree potential : -0.07860431 Ha -2.13893217 eV + | Sum of eigenvalues per atom : -26231.77723979 eV + | Total energy (T->0) per atom : -45073.69872489 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69872980 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.448 s + | Time get_set_full_local_matrix_scalapack: 1.737748 s + Time summed over all CPUs for getting density from density matrix: real work 18157.624 s, elapsed 19855.797 s + Integration grid: deviation in total charge ( - N_e) = 9.276846E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1275E+01 + | Change of sum of eigenvalues : 0.3422E+03 eV + | Change of total energy : 0.7637E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.392 s 120.362 s + | Charge density update : 43.537 s 43.540 s + | Density mixing & preconditioning : 7.923 s 7.882 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.707 s 8.708 s + | Integration : 25.653 s 25.654 s + | Solution of K.-S. eqns. : 34.432 s 34.438 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 064333.074 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9935751514 + | Charge integration error : -0.0064248486 + | Normalization factor for density and gradient : 1.0000004383 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.565747E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.154207E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.565888E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00426961 eV/Angstrom + | Dipole correction potential jump : -0.45681613 eV + Time summed over all CPUs for potential: real work 4132.908 s, elapsed 4403.676 s + | RMS charge density error from multipole expansion : 0.422501E-01 + | Average real-space part of the electrostatic potential : -0.24145043 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.853 s, elapsed 13149.385 s + | Time get_set_full_local_matrix_scalapack: 2.031169 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.555 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.07763019 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.08188839 eV (relative to internal zero) + | Occupation number: 1.45295950 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.07683719 eV (relative to internal zero) + | Occupation number: 0.91070774 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00505119 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01490242 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488745.05065724 Ha -13299429.49590627 eV + | XC energy correction : -34229.32907952 Ha -931427.43475986 eV + | XC potential correction : 44479.72299047 Ha 1210354.84474704 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 991.62283124 Ha 26983.43013973 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012363 Ha -0.00336423 eV + | --------------------------- + | Total energy : -839808.90905796 Ha -22852363.13090163 eV + | Total energy, T -> 0 : -839808.90918159 Ha -22852363.13426586 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.90930522 Ha -22852363.13763009 eV + + Derived energy quantities: + | Kinetic energy : 852320.22370589 Ha 23192813.32438710 eV + | Electrostatic energy : -1657899.80368433 Ha -45113749.02052888 eV + | Energy correction for multipole + | error in Hartree potential : -0.07840180 Ha -2.13342151 eV + | Sum of eigenvalues per atom : -26231.61636273 eV + | Total energy (T->0) per atom : -45073.69454490 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69455154 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.419 s + | Time get_set_full_local_matrix_scalapack: 1.699548 s + Time summed over all CPUs for getting density from density matrix: real work 18159.652 s, elapsed 19815.798 s + Integration grid: deviation in total charge ( - N_e) = 1.091394E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1003E+01 + | Change of sum of eigenvalues : 0.8156E+02 eV + | Change of total energy : 0.2120E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.228 s 120.194 s + | Charge density update : 43.396 s 43.399 s + | Density mixing & preconditioning : 7.908 s 7.861 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 25.784 s 25.786 s + | Solution of K.-S. eqns. : 34.293 s 34.298 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 064533.317 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0012355467 + | Charge integration error : 0.0012355467 + | Normalization factor for density and gradient : 0.9999999157 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.555364E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.154451E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.555328E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00273068 eV/Angstrom + | Dipole correction potential jump : -0.29216262 eV + Time summed over all CPUs for potential: real work 4133.440 s, elapsed 4402.313 s + | RMS charge density error from multipole expansion : 0.421734E-01 + | Average real-space part of the electrostatic potential : -0.24148062 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.364 s, elapsed 13088.686 s + | Time get_set_full_local_matrix_scalapack: 2.013262 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.905 s + Finished solving standard eigenproblem + | Time : 21.529 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.06805427 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.07259796 eV (relative to internal zero) + | Occupation number: 1.47950028 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.06563085 eV (relative to internal zero) + | Occupation number: 0.73180696 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00696711 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00752397 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488747.20821027 Ha -13299488.20591135 eV + | XC energy correction : -34229.27364771 Ha -931425.92638351 eV + | XC potential correction : 44479.64942888 Ha 1210352.84303458 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 993.74898901 Ha 27041.28583641 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00025708 Ha -0.00699539 eV + | --------------------------- + | Total energy : -839808.95858298 Ha -22852364.47854614 eV + | Total energy, T -> 0 : -839808.95884006 Ha -22852364.48554154 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.95909714 Ha -22852364.49253693 eV + + Derived energy quantities: + | Kinetic energy : 852319.68461639 Ha 23192798.65501545 eV + | Electrostatic energy : -1657899.36955167 Ha -45113737.20717808 eV + | Energy correction for multipole + | error in Hartree potential : -0.07811129 Ha -2.12551645 eV + | Sum of eigenvalues per atom : -26231.73216156 eV + | Total energy (T->0) per atom : -45073.69721014 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69722394 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.400 s + | Time get_set_full_local_matrix_scalapack: 1.737410 s + Time summed over all CPUs for getting density from density matrix: real work 18160.612 s, elapsed 19829.942 s + Integration grid: deviation in total charge ( - N_e) = 1.164153E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9176E+00 + | Change of sum of eigenvalues : -0.5871E+02 eV + | Change of total energy : -0.1348E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.093 s 120.059 s + | Charge density update : 43.438 s 43.440 s + | Density mixing & preconditioning : 7.888 s 7.843 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.706 s 8.706 s + | Integration : 25.666 s 25.668 s + | Solution of K.-S. eqns. : 34.256 s 34.259 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 064733.421 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0051121679 + | Charge integration error : 0.0051121679 + | Normalization factor for density and gradient : 0.9999996513 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.212055E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.153178E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.212078E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00360215 eV/Angstrom + | Dipole correction potential jump : -0.38540326 eV + Time summed over all CPUs for potential: real work 4133.001 s, elapsed 4401.940 s + | RMS charge density error from multipole expansion : 0.420556E-01 + | Average real-space part of the electrostatic potential : -0.24171222 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.851 s, elapsed 13091.761 s + | Time get_set_full_local_matrix_scalapack: 2.002592 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.950 s + Finished solving standard eigenproblem + | Time : 21.632 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.11284018 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.11505974 eV (relative to internal zero) + | Occupation number: 1.24639768 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.09845794 eV (relative to internal zero) + | Occupation number: 0.04195600 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01660180 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01775917 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488766.39571127 Ha -13300010.32437840 eV + | XC energy correction : -34228.99853209 Ha -931418.44010668 eV + | XC potential correction : 44479.28833550 Ha 1210343.01718379 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1013.10068171 Ha 27567.87218724 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007907 Ha -0.00215163 eV + | --------------------------- + | Total energy : -839808.88036904 Ha -22852362.35023633 eV + | Total energy, T -> 0 : -839808.88044811 Ha -22852362.35238796 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.88052718 Ha -22852362.35453958 eV + + Derived energy quantities: + | Kinetic energy : 852316.87152766 Ha 23192722.10697613 eV + | Electrostatic energy : -1657896.75336460 Ha -45113666.01710578 eV + | Energy correction for multipole + | error in Hartree potential : -0.07741413 Ha -2.10654560 eV + | Sum of eigenvalues per atom : -26232.76198102 eV + | Total energy (T->0) per atom : -45073.69300274 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69300698 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.410 s + | Time get_set_full_local_matrix_scalapack: 1.777929 s + Time summed over all CPUs for getting density from density matrix: real work 18162.274 s, elapsed 19843.535 s + Integration grid: deviation in total charge ( - N_e) = 1.091394E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9475E+00 + | Change of sum of eigenvalues : -0.5221E+03 eV + | Change of total energy : 0.2128E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.259 s 120.227 s + | Charge density update : 43.515 s 43.517 s + | Density mixing & preconditioning : 7.827 s 7.785 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.705 s 8.706 s + | Integration : 25.672 s 25.673 s + | Solution of K.-S. eqns. : 34.392 s 34.398 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 064933.696 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005142614 + | Charge integration error : 0.0005142614 + | Normalization factor for density and gradient : 0.9999999649 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.521963E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.153270E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.522002E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00354551 eV/Angstrom + | Dipole correction potential jump : -0.37934262 eV + Time summed over all CPUs for potential: real work 4133.094 s, elapsed 4403.236 s + | RMS charge density error from multipole expansion : 0.420262E-01 + | Average real-space part of the electrostatic potential : -0.24177185 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11805.909 s, elapsed 13087.958 s + | Time get_set_full_local_matrix_scalapack: 2.008206 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.947 s + Finished solving standard eigenproblem + | Time : 21.656 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.11359240 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.11589337 eV (relative to internal zero) + | Occupation number: 1.25512623 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.09964735 eV (relative to internal zero) + | Occupation number: 0.04859508 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01624601 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01737096 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488767.75721028 Ha -13300047.37265166 eV + | XC energy correction : -34228.91626598 Ha -931416.20153195 eV + | XC potential correction : 44479.18050841 Ha 1210340.08305919 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1014.48404866 Ha 27605.51551714 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008013 Ha -0.00218057 eV + | --------------------------- + | Total energy : -839808.88406209 Ha -22852362.45072955 eV + | Total energy, T -> 0 : -839808.88414223 Ha -22852362.45291012 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.88422236 Ha -22852362.45509069 eV + + Derived energy quantities: + | Kinetic energy : 852315.97871422 Ha 23192697.81228637 eV + | Electrostatic energy : -1657895.94651033 Ha -45113644.06148396 eV + | Energy correction for multipole + | error in Hartree potential : -0.07728101 Ha -2.10292320 eV + | Sum of eigenvalues per atom : -26232.83505454 eV + | Total energy (T->0) per atom : -45073.69320101 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69320531 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.377 s + | Time get_set_full_local_matrix_scalapack: 1.794192 s + Time summed over all CPUs for getting density from density matrix: real work 18158.913 s, elapsed 19857.038 s + Integration grid: deviation in total charge ( - N_e) = 1.309672E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8894E+00 + | Change of sum of eigenvalues : -0.3705E+02 eV + | Change of total energy : -0.1005E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.343 s 120.307 s + | Charge density update : 43.527 s 43.529 s + | Density mixing & preconditioning : 7.890 s 7.846 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.707 s 8.708 s + | Integration : 25.664 s 25.666 s + | Solution of K.-S. eqns. : 34.410 s 34.417 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 065134.052 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000104710 + | Charge integration error : 0.0000104710 + | Normalization factor for density and gradient : 0.9999999993 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.409787E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.153394E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.409775E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00373468 eV/Angstrom + | Dipole correction potential jump : -0.39958334 eV + Time summed over all CPUs for potential: real work 4132.627 s, elapsed 4402.503 s + | RMS charge density error from multipole expansion : 0.420208E-01 + | Average real-space part of the electrostatic potential : -0.24173863 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.282 s, elapsed 13097.456 s + | Time get_set_full_local_matrix_scalapack: 2.004365 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.941 s + Finished solving standard eigenproblem + | Time : 21.815 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.12026913 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.12247327 eV (relative to internal zero) + | Occupation number: 1.24474087 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.10596287 eV (relative to internal zero) + | Occupation number: 0.04305141 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01651040 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01782788 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488770.67639994 Ha -13300126.80784377 eV + | XC energy correction : -34228.94663347 Ha -931417.02787337 eV + | XC potential correction : 44479.21995987 Ha 1210341.15658801 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1017.40541014 Ha 27685.00980762 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007832 Ha -0.00213106 eV + | --------------------------- + | Total energy : -839808.87280630 Ha -22852362.14444378 eV + | Total energy, T -> 0 : -839808.87288461 Ha -22852362.14657485 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.87296293 Ha -22852362.14870591 eV + + Derived energy quantities: + | Kinetic energy : 852316.37005280 Ha 23192708.46115109 eV + | Electrostatic energy : -1657896.29622563 Ha -45113653.57772150 eV + | Energy correction for multipole + | error in Hartree potential : -0.07727211 Ha -2.10268122 eV + | Sum of eigenvalues per atom : -26232.99173145 eV + | Total energy (T->0) per atom : -45073.69259679 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69260100 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.428 s + | Time get_set_full_local_matrix_scalapack: 1.740294 s + Time summed over all CPUs for getting density from density matrix: real work 18155.823 s, elapsed 19878.619 s + Integration grid: deviation in total charge ( - N_e) = 1.291482E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8985E+00 + | Change of sum of eigenvalues : -0.7944E+02 eV + | Change of total energy : 0.3063E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.546 s 120.511 s + | Charge density update : 43.569 s 43.571 s + | Density mixing & preconditioning : 7.892 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.706 s 8.707 s + | Integration : 25.683 s 25.684 s + | Solution of K.-S. eqns. : 34.557 s 34.561 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 065334.611 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9957481448 + | Charge integration error : -0.0042518552 + | Normalization factor for density and gradient : 1.0000002901 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.180092E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.152602E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.184360E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00398290 eV/Angstrom + | Dipole correction potential jump : -0.42614084 eV + Time summed over all CPUs for potential: real work 4132.827 s, elapsed 4405.270 s + | RMS charge density error from multipole expansion : 0.420694E-01 + | Average real-space part of the electrostatic potential : -0.24183250 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.354 s, elapsed 13081.051 s + | Time get_set_full_local_matrix_scalapack: 2.021966 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.682 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.09463195 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.10094717 eV (relative to internal zero) + | Occupation number: 1.62819951 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.08238562 eV (relative to internal zero) + | Occupation number: 0.08329252 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01856155 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01909541 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488756.82905670 Ha -13299750.00246259 eV + | XC energy correction : -34228.95884816 Ha -931417.36025194 eV + | XC potential correction : 44479.23690602 Ha 1210341.61771635 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1003.56335620 Ha 27308.34835561 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013429 Ha -0.00365410 eV + | --------------------------- + | Total energy : -839808.86278553 Ha -22852361.87176485 eV + | Total energy, T -> 0 : -839808.86291982 Ha -22852361.87541895 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.86305410 Ha -22852361.87907305 eV + + Derived energy quantities: + | Kinetic energy : 852316.70617740 Ha 23192717.60756665 eV + | Electrostatic energy : -1657896.61011477 Ha -45113662.11907956 eV + | Energy correction for multipole + | error in Hartree potential : -0.07733533 Ha -2.10440133 eV + | Sum of eigenvalues per atom : -26232.24852557 eV + | Total energy (T->0) per atom : -45073.69206197 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69206918 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.444 s + | Time get_set_full_local_matrix_scalapack: 1.744824 s + Time summed over all CPUs for getting density from density matrix: real work 18163.847 s, elapsed 19853.081 s + Integration grid: deviation in total charge ( - N_e) = 1.164153E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8855E+00 + | Change of sum of eigenvalues : 0.3768E+03 eV + | Change of total energy : 0.2727E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.318 s 120.281 s + | Charge density update : 43.533 s 43.534 s + | Density mixing & preconditioning : 7.867 s 7.823 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.712 s 8.713 s + | Integration : 25.651 s 25.652 s + | Solution of K.-S. eqns. : 34.412 s 34.418 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 065534.936 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9942368088 + | Charge integration error : -0.0057631912 + | Normalization factor for density and gradient : 1.0000003932 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.638582E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.151895E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.640648E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00299281 eV/Angstrom + | Dipole correction potential jump : -0.32020852 eV + Time summed over all CPUs for potential: real work 4132.607 s, elapsed 4407.394 s + | RMS charge density error from multipole expansion : 0.421070E-01 + | Average real-space part of the electrostatic potential : -0.24203432 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.882 s, elapsed 13080.918 s + | Time get_set_full_local_matrix_scalapack: 1.996137 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.547 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.09329831 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.09957583 eV (relative to internal zero) + | Occupation number: 1.62533850 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.08659209 eV (relative to internal zero) + | Occupation number: 0.34292426 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01298374 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01368852 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488759.34017992 Ha -13299818.33360203 eV + | XC energy correction : -34228.92611549 Ha -931416.46955074 eV + | XC potential correction : 44479.19434522 Ha 1210340.45957787 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 1006.06060262 Ha 27376.30188822 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016845 Ha -0.00458375 eV + | --------------------------- + | Total energy : -839808.88649047 Ha -22852362.51680895 eV + | Total energy, T -> 0 : -839808.88665892 Ha -22852362.52139271 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.88682737 Ha -22852362.52597646 eV + + Derived energy quantities: + | Kinetic energy : 852316.83612856 Ha 23192721.14371778 eV + | Electrostatic energy : -1657896.79650354 Ha -45113667.19097599 eV + | Energy correction for multipole + | error in Hartree potential : -0.07719795 Ha -2.10066313 eV + | Sum of eigenvalues per atom : -26232.38330099 eV + | Total energy (T->0) per atom : -45073.69333608 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69334512 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.414 s + | Time get_set_full_local_matrix_scalapack: 1.723683 s + Time summed over all CPUs for getting density from density matrix: real work 18162.130 s, elapsed 19829.273 s + Integration grid: deviation in total charge ( - N_e) = 1.164153E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8557E+00 + | Change of sum of eigenvalues : -0.6833E+02 eV + | Change of total energy : -0.6450E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.151 s 120.121 s + | Charge density update : 43.437 s 43.439 s + | Density mixing & preconditioning : 7.893 s 7.853 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.717 s 8.718 s + | Integration : 25.651 s 25.652 s + | Solution of K.-S. eqns. : 34.308 s 34.315 s + | Total energy evaluation : 0.004 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 065735.106 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9713404520 + | Charge integration error : -0.0286595480 + | Normalization factor for density and gradient : 1.0000019551 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.111016E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.150403E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.111101E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00452242 eV/Angstrom + | Dipole correction potential jump : -0.48386520 eV + Time summed over all CPUs for potential: real work 4133.071 s, elapsed 4403.007 s + | RMS charge density error from multipole expansion : 0.422080E-01 + | Average real-space part of the electrostatic potential : -0.24239843 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.228 s, elapsed 13088.900 s + | Time get_set_full_local_matrix_scalapack: 2.007303 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.579 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.08309734 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.08701104 eV (relative to internal zero) + | Occupation number: 1.42006592 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.07149413 eV (relative to internal zero) + | Occupation number: 0.10080950 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01551691 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02070562 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488746.78346197 Ha -13299476.64792200 eV + | XC energy correction : -34228.83954222 Ha -931414.11377219 eV + | XC potential correction : 44479.08059414 Ha 1210337.36425355 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 993.63463432 Ha 27038.17408713 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011761 Ha -0.00320033 eV + | --------------------------- + | Total energy : -839808.78291863 Ha -22852359.69847577 eV + | Total energy, T -> 0 : -839808.78303624 Ha -22852359.70167610 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.78315385 Ha -22852359.70487644 eV + + Derived energy quantities: + | Kinetic energy : 852317.32983297 Ha 23192734.57809817 eV + | Electrostatic energy : -1657897.27320937 Ha -45113680.16280176 eV + | Energy correction for multipole + | error in Hartree potential : -0.07730456 Ha -2.10356414 eV + | Sum of eigenvalues per atom : -26231.70936474 eV + | Total energy (T->0) per atom : -45073.68777451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68778082 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.437 s + | Time get_set_full_local_matrix_scalapack: 1.705017 s + Time summed over all CPUs for getting density from density matrix: real work 18169.224 s, elapsed 19861.704 s + Integration grid: deviation in total charge ( - N_e) = 1.182343E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8637E+00 + | Change of sum of eigenvalues : 0.3417E+03 eV + | Change of total energy : 0.2818E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.230 s 120.194 s + | Charge density update : 43.504 s 43.505 s + | Density mixing & preconditioning : 7.896 s 7.851 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.707 s 8.708 s + | Integration : 25.666 s 25.667 s + | Solution of K.-S. eqns. : 34.316 s 34.322 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 065935.350 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9177534825 + | Charge integration error : -0.0822465175 + | Normalization factor for density and gradient : 1.0000056107 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.369793E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.136635E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.369930E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00097703 eV/Angstrom + | Dipole correction potential jump : -0.10453503 eV + Time summed over all CPUs for potential: real work 4135.839 s, elapsed 4419.154 s + | RMS charge density error from multipole expansion : 0.443465E-01 + | Average real-space part of the electrostatic potential : -0.24341789 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.391 s, elapsed 13066.554 s + | Time get_set_full_local_matrix_scalapack: 2.013838 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.969 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94645600 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94890123 eV (relative to internal zero) + | Occupation number: 1.27051260 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94452071 eV (relative to internal zero) + | Occupation number: 0.78432202 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00438052 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00646159 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.04349923 Ha -13297769.40667230 eV + | XC energy correction : -34229.14552003 Ha -931422.43985191 eV + | XC potential correction : 44479.48399406 Ha 1210348.34132407 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 930.79405229 Ha 25328.19484708 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00049404 Ha -0.01344358 eV + | --------------------------- + | Total energy : -839808.78611580 Ha -22852359.78547534 eV + | Total energy, T -> 0 : -839808.78660984 Ha -22852359.79891893 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.78710389 Ha -22852359.81236251 eV + + Derived energy quantities: + | Kinetic energy : 852323.69066404 Ha 23192907.66511817 eV + | Electrostatic energy : -1657903.33125981 Ha -45113845.01074161 eV + | Energy correction for multipole + | error in Hartree potential : -0.07897355 Ha -2.14897965 eV + | Sum of eigenvalues per atom : -26228.34202499 eV + | Total energy (T->0) per atom : -45073.68796631 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68799283 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.409 s + | Time get_set_full_local_matrix_scalapack: 1.778387 s + Time summed over all CPUs for getting density from density matrix: real work 18164.261 s, elapsed 19832.529 s + Integration grid: deviation in total charge ( - N_e) = 1.055014E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7132E+00 + | Change of sum of eigenvalues : 0.1707E+04 eV + | Change of total energy : -0.8700E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.249 s 120.212 s + | Charge density update : 43.495 s 43.496 s + | Density mixing & preconditioning : 7.892 s 7.846 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.739 s 8.739 s + | Integration : 25.623 s 25.623 s + | Solution of K.-S. eqns. : 34.359 s 34.365 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 070135.610 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9772785673 + | Charge integration error : -0.0227214327 + | Normalization factor for density and gradient : 1.0000015500 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.930532E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.135632E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.939388E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00117468 eV/Angstrom + | Dipole correction potential jump : -0.12568226 eV + Time summed over all CPUs for potential: real work 4137.453 s, elapsed 4420.978 s + | RMS charge density error from multipole expansion : 0.449091E-01 + | Average real-space part of the electrostatic potential : -0.24393296 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.653 s, elapsed 13072.535 s + | Time get_set_full_local_matrix_scalapack: 2.009467 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.938 s + Finished solving standard eigenproblem + | Time : 21.733 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93540175 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93704180 eV (relative to internal zero) + | Occupation number: 1.18341423 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93248226 eV (relative to internal zero) + | Occupation number: 0.67969627 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00455954 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488672.27192026 Ha -13297449.08571065 eV + | XC energy correction : -34228.95457083 Ha -931417.24385978 eV + | XC potential correction : 44479.23263642 Ha 1210341.50153470 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 919.13820171 Ha 25011.02301532 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00036371 Ha -0.00989708 eV + | --------------------------- + | Total energy : -839808.73079584 Ha -22852358.28014269 eV + | Total energy, T -> 0 : -839808.73115955 Ha -22852358.29003977 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.73152327 Ha -22852358.29993685 eV + + Derived energy quantities: + | Kinetic energy : 852322.17492168 Ha 23192866.41967001 eV + | Electrostatic energy : -1657901.95114669 Ha -45113807.45595291 eV + | Energy correction for multipole + | error in Hartree potential : -0.07938635 Ha -2.16021239 eV + | Sum of eigenvalues per atom : -26227.71022823 eV + | Total energy (T->0) per atom : -45073.68499022 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68500974 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.385 s + | Time get_set_full_local_matrix_scalapack: 1.778686 s + Time summed over all CPUs for getting density from density matrix: real work 18162.567 s, elapsed 19852.075 s + Integration grid: deviation in total charge ( - N_e) = 1.218723E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6174E+00 + | Change of sum of eigenvalues : 0.3203E+03 eV + | Change of total energy : 0.1505E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.410 s 120.373 s + | Charge density update : 43.511 s 43.514 s + | Density mixing & preconditioning : 7.901 s 7.856 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.742 s 8.743 s + | Integration : 25.634 s 25.636 s + | Solution of K.-S. eqns. : 34.477 s 34.484 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 070336.035 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9885232629 + | Charge integration error : -0.0114767371 + | Normalization factor for density and gradient : 1.0000007829 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.307223E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.133691E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.306987E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00418180 eV/Angstrom + | Dipole correction potential jump : -0.44742183 eV + Time summed over all CPUs for potential: real work 4139.484 s, elapsed 4429.312 s + | RMS charge density error from multipole expansion : 0.457592E-01 + | Average real-space part of the electrostatic potential : -0.24486628 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.468 s, elapsed 13078.933 s + | Time get_set_full_local_matrix_scalapack: 2.006178 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.973 s + Finished solving standard eigenproblem + | Time : 21.630 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93067298 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96284916 eV (relative to internal zero) + | Occupation number: 1.99999465 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92974967 eV (relative to internal zero) + | Occupation number: 0.89611082 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03309949 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03436742 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488670.97843069 Ha -13297413.88806872 eV + | XC energy correction : -34228.60810180 Ha -931407.81595795 eV + | XC potential correction : 44478.77826647 Ha 1210329.13749922 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 918.02090135 Ha 24980.61972570 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016230 Ha -0.00441647 eV + | --------------------------- + | Total energy : -839808.66250756 Ha -22852356.42192403 eV + | Total energy, T -> 0 : -839808.66266987 Ha -22852356.42634050 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66283217 Ha -22852356.43075697 eV + + Derived energy quantities: + | Kinetic energy : 852317.88271815 Ha 23192749.62286960 eV + | Electrostatic energy : -1657897.93712391 Ha -45113698.22883567 eV + | Energy correction for multipole + | error in Hartree potential : -0.08001871 Ha -2.17742000 eV + | Sum of eigenvalues per atom : -26227.64080487 eV + | Total energy (T->0) per atom : -45073.68131428 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68132299 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.400 s + | Time get_set_full_local_matrix_scalapack: 1.727185 s + Time summed over all CPUs for getting density from density matrix: real work 18168.463 s, elapsed 19816.302 s + Integration grid: deviation in total charge ( - N_e) = 1.582521E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4781E+00 + | Change of sum of eigenvalues : 0.3520E+02 eV + | Change of total energy : 0.1858E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.257 s 120.219 s + | Charge density update : 43.401 s 43.404 s + | Density mixing & preconditioning : 7.893 s 7.845 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.762 s 8.763 s + | Integration : 25.647 s 25.648 s + | Solution of K.-S. eqns. : 34.415 s 34.418 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 070536.309 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9955881474 + | Charge integration error : -0.0044118526 + | Normalization factor for density and gradient : 1.0000003010 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.717603E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.133102E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.717855E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00052229 eV/Angstrom + | Dipole correction potential jump : -0.05588140 eV + Time summed over all CPUs for potential: real work 4140.046 s, elapsed 4429.229 s + | RMS charge density error from multipole expansion : 0.457622E-01 + | Average real-space part of the electrostatic potential : -0.24523544 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11808.296 s, elapsed 13083.961 s + | Time get_set_full_local_matrix_scalapack: 2.015422 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.940 s + Finished solving standard eigenproblem + | Time : 21.710 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93202371 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93657161 eV (relative to internal zero) + | Occupation number: 1.47988654 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92679298 eV (relative to internal zero) + | Occupation number: 0.45945980 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00977863 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01014130 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488672.45371872 Ha -13297454.03269846 eV + | XC energy correction : -34228.43398122 Ha -931403.07789584 eV + | XC potential correction : 44478.54890099 Ha 1210322.89614695 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 919.52772667 Ha 25021.62252890 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00025886 Ha -0.00704385 eV + | --------------------------- + | Total energy : -839808.68621517 Ha -22852357.06704073 eV + | Total energy, T -> 0 : -839808.68647402 Ha -22852357.07408458 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.68673288 Ha -22852357.08112842 eV + + Derived energy quantities: + | Kinetic energy : 852315.67098628 Ha 23192689.43858307 eV + | Electrostatic energy : -1657895.92322022 Ha -45113643.42772795 eV + | Energy correction for multipole + | error in Hartree potential : -0.08036881 Ha -2.18694671 eV + | Sum of eigenvalues per atom : -26227.71998560 eV + | Total energy (T->0) per atom : -45073.68259188 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68260578 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.378 s + | Time get_set_full_local_matrix_scalapack: 1.812187 s + Time summed over all CPUs for getting density from density matrix: real work 18167.828 s, elapsed 19827.982 s + Integration grid: deviation in total charge ( - N_e) = 1.255103E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2861E+00 + | Change of sum of eigenvalues : -0.4014E+02 eV + | Change of total energy : -0.6451E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.431 s 120.394 s + | Charge density update : 43.487 s 43.491 s + | Density mixing & preconditioning : 7.898 s 7.847 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.758 s 8.759 s + | Integration : 25.656 s 25.659 s + | Solution of K.-S. eqns. : 34.481 s 34.485 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 070736.753 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0062041948 + | Charge integration error : 0.0062041948 + | Normalization factor for density and gradient : 0.9999995768 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.692626E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.133600E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.692844E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00416280 eV/Angstrom + | Dipole correction potential jump : -0.44538865 eV + Time summed over all CPUs for potential: real work 4140.002 s, elapsed 4430.822 s + | RMS charge density error from multipole expansion : 0.453647E-01 + | Average real-space part of the electrostatic potential : -0.24557274 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11806.599 s, elapsed 13089.789 s + | Time get_set_full_local_matrix_scalapack: 1.986647 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.612 s + Finished back-transformation of eigenvectors + | Time : 3.121 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94115115 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97316833 eV (relative to internal zero) + | Occupation number: 1.99999404 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94099248 eV (relative to internal zero) + | Occupation number: 0.98209737 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03217586 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03378719 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488681.27159613 Ha -13297693.97935131 eV + | XC energy correction : -34228.15290066 Ha -931395.42930457 eV + | XC potential correction : 44478.17854553 Ha 1210312.81826219 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 928.47325160 Ha 25265.04264738 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015495 Ha -0.00421646 eV + | --------------------------- + | Total energy : -839808.64784254 Ha -22852356.02286859 eV + | Total energy, T -> 0 : -839808.64799750 Ha -22852356.02708505 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64815245 Ha -22852356.03130151 eV + + Derived energy quantities: + | Kinetic energy : 852312.01758536 Ha 23192590.02448609 eV + | Electrostatic energy : -1657892.51252725 Ha -45113550.61805011 eV + | Energy correction for multipole + | error in Hartree potential : -0.08031713 Ha -2.18554030 eV + | Sum of eigenvalues per atom : -26228.19325316 eV + | Total energy (T->0) per atom : -45073.68052679 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68053511 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.433 s + | Time get_set_full_local_matrix_scalapack: 1.733972 s + Time summed over all CPUs for getting density from density matrix: real work 18165.459 s, elapsed 19865.597 s + Integration grid: deviation in total charge ( - N_e) = 1.236913E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3358E+00 + | Change of sum of eigenvalues : -0.2399E+03 eV + | Change of total energy : 0.1044E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.334 s 120.300 s + | Charge density update : 43.537 s 43.541 s + | Density mixing & preconditioning : 7.890 s 7.844 s + | Hartree multipole update : 0.093 s 0.094 s + | Hartree multipole summation : 8.761 s 8.761 s + | Integration : 25.667 s 25.670 s + | Solution of K.-S. eqns. : 34.333 s 34.338 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 070937.103 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0137363202 + | Charge integration error : 0.0137363202 + | Normalization factor for density and gradient : 0.9999990629 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.273270E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.134930E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.273324E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00292834 eV/Angstrom + | Dipole correction potential jump : -0.31331086 eV + Time summed over all CPUs for potential: real work 4139.888 s, elapsed 4430.373 s + | RMS charge density error from multipole expansion : 0.447013E-01 + | Average real-space part of the electrostatic potential : -0.24580219 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11807.800 s, elapsed 13084.663 s + | Time get_set_full_local_matrix_scalapack: 2.009771 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.928 s + Finished solving standard eigenproblem + | Time : 21.582 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95207450 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98083149 eV (relative to internal zero) + | Occupation number: 1.99995235 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95158017 eV (relative to internal zero) + | Occupation number: 0.94426651 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02925132 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488687.88695651 Ha -13297873.99246612 eV + | XC energy correction : -34227.92866869 Ha -931389.32764225 eV + | XC potential correction : 44477.88240932 Ha 1210304.75998581 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 935.16787218 Ha 25447.21254188 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015354 Ha -0.00417812 eV + | --------------------------- + | Total energy : -839808.64048659 Ha -22852355.82270296 eV + | Total energy, T -> 0 : -839808.64064014 Ha -22852355.82688107 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64079368 Ha -22852355.83105918 eV + + Derived energy quantities: + | Kinetic energy : 852308.47377127 Ha 23192493.59239829 eV + | Electrostatic energy : -1657889.18558918 Ha -45113460.08745899 eV + | Energy correction for multipole + | error in Hartree potential : -0.08048485 Ha -2.19010416 eV + | Sum of eigenvalues per atom : -26228.54830861 eV + | Total energy (T->0) per atom : -45073.68013192 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68014016 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.393 s + | Time get_set_full_local_matrix_scalapack: 1.743142 s + Time summed over all CPUs for getting density from density matrix: real work 18115.196 s, elapsed 19787.667 s + Integration grid: deviation in total charge ( - N_e) = 1.400622E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2274E+00 + | Change of sum of eigenvalues : -0.1800E+03 eV + | Change of total energy : 0.2002E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.042 s 120.004 s + | Charge density update : 43.353 s 43.354 s + | Density mixing & preconditioning : 7.820 s 7.775 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.760 s 8.762 s + | Integration : 25.658 s 25.659 s + | Solution of K.-S. eqns. : 34.309 s 34.313 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 071137.153 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0051684215 + | Charge integration error : 0.0051684215 + | Normalization factor for density and gradient : 0.9999996474 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.487975E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.134150E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.487784E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00234130 eV/Angstrom + | Dipole correction potential jump : -0.25050182 eV + Time summed over all CPUs for potential: real work 4141.755 s, elapsed 4428.928 s + | RMS charge density error from multipole expansion : 0.447422E-01 + | Average real-space part of the electrostatic potential : -0.24634590 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.623 s, elapsed 13067.339 s + | Time get_set_full_local_matrix_scalapack: 2.015611 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.861 s + Finished solving standard eigenproblem + | Time : 21.654 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96171781 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96229402 eV (relative to internal zero) + | Occupation number: 1.06494671 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95809716 eV (relative to internal zero) + | Occupation number: 0.60862538 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00419686 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00423920 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488696.52964419 Ha -13298109.17196380 eV + | XC energy correction : -34227.75906179 Ha -931384.71240370 eV + | XC potential correction : 44477.65840697 Ha 1210298.66457162 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 943.86955268 Ha 25683.99731581 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016148 Ha -0.00439411 eV + | --------------------------- + | Total energy : -839808.63588923 Ha -22852355.69760233 eV + | Total energy, T -> 0 : -839808.63605071 Ha -22852355.70199644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63621219 Ha -22852355.70639055 eV + + Derived energy quantities: + | Kinetic energy : 852305.97951914 Ha 23192425.72034439 eV + | Electrostatic energy : -1657886.85634658 Ha -45113396.70554303 eV + | Energy correction for multipole + | error in Hartree potential : -0.08080185 Ha -2.19873033 eV + | Sum of eigenvalues per atom : -26229.01217350 eV + | Total energy (T->0) per atom : -45073.67988559 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67989426 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.427 s + | Time get_set_full_local_matrix_scalapack: 1.742150 s + Time summed over all CPUs for getting density from density matrix: real work 18117.311 s, elapsed 19782.282 s + Integration grid: deviation in total charge ( - N_e) = 1.164153E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2002E+00 + | Change of sum of eigenvalues : -0.2352E+03 eV + | Change of total energy : 0.1251E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.126 s 120.092 s + | Charge density update : 43.372 s 43.374 s + | Density mixing & preconditioning : 7.896 s 7.853 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.758 s 8.758 s + | Integration : 25.624 s 25.626 s + | Solution of K.-S. eqns. : 34.320 s 34.328 s + | Total energy evaluation : 0.005 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 071337.295 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0170535041 + | Charge integration error : 0.0170535041 + | Normalization factor for density and gradient : 0.9999988367 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.452106E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.134015E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.451828E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00177163 eV/Angstrom + | Dipole correction potential jump : -0.18955118 eV + Time summed over all CPUs for potential: real work 4142.153 s, elapsed 4431.864 s + | RMS charge density error from multipole expansion : 0.445293E-01 + | Average real-space part of the electrostatic potential : -0.24684921 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.319 s, elapsed 13064.705 s + | Time get_set_full_local_matrix_scalapack: 2.004632 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.924 s + Finished solving standard eigenproblem + | Time : 21.507 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96248516 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99584450 eV (relative to internal zero) + | Occupation number: 1.99999762 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95840879 eV (relative to internal zero) + | Occupation number: 0.56428662 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03743572 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488698.14529752 Ha -13298153.13612755 eV + | XC energy correction : -34227.66755215 Ha -931382.22229969 eV + | XC potential correction : 44477.53609502 Ha 1210295.33629429 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 945.51922452 Ha 25728.88717060 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017877 Ha -0.00486466 eV + | --------------------------- + | Total energy : -839808.63267301 Ha -22852355.61008463 eV + | Total energy, T -> 0 : -839808.63285179 Ha -22852355.61494929 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63303056 Ha -22852355.61981395 eV + + Derived energy quantities: + | Kinetic energy : 852304.04292691 Ha 23192373.02298858 eV + | Electrostatic energy : -1657885.00804777 Ha -45113346.41077353 eV + | Energy correction for multipole + | error in Hartree potential : -0.08110765 Ha -2.20705139 eV + | Sum of eigenvalues per atom : -26229.09888783 eV + | Total energy (T->0) per atom : -45073.67971390 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67972350 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.431 s + | Time get_set_full_local_matrix_scalapack: 1.749625 s + Time summed over all CPUs for getting density from density matrix: real work 18114.285 s, elapsed 19806.660 s + Integration grid: deviation in total charge ( - N_e) = 1.346052E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1743E+00 + | Change of sum of eigenvalues : -0.4396E+02 eV + | Change of total energy : 0.8752E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.131 s 120.099 s + | Charge density update : 43.442 s 43.444 s + | Density mixing & preconditioning : 7.892 s 7.853 s + | Hartree multipole update : 0.096 s 0.093 s + | Hartree multipole summation : 8.780 s 8.781 s + | Integration : 25.623 s 25.625 s + | Solution of K.-S. eqns. : 34.235 s 34.241 s + | Total energy evaluation : 0.007 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 071537.450 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0241521261 + | Charge integration error : 0.0241521261 + | Normalization factor for density and gradient : 0.9999983524 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.120777E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.135951E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.120934E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00210833 eV/Angstrom + | Dipole correction potential jump : -0.22557522 eV + Time summed over all CPUs for potential: real work 4141.569 s, elapsed 4429.502 s + | RMS charge density error from multipole expansion : 0.439038E-01 + | Average real-space part of the electrostatic potential : -0.24683017 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.522 s, elapsed 13064.224 s + | Time get_set_full_local_matrix_scalapack: 1.998116 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.529 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98663644 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00883461 eV (relative to internal zero) + | Occupation number: 1.99830645 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98529414 eV (relative to internal zero) + | Occupation number: 0.84944174 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02354048 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488712.85862136 Ha -13298553.50604010 eV + | XC energy correction : -34227.64105540 Ha -931381.50128637 eV + | XC potential correction : 44477.50006564 Ha 1210294.35588498 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 960.24245157 Ha 26129.52656286 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017043 Ha -0.00463752 eV + | --------------------------- + | Total energy : -839808.63230244 Ha -22852355.60000091 eV + | Total energy, T -> 0 : -839808.63247287 Ha -22852355.60463842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63264329 Ha -22852355.60927594 eV + + Derived energy quantities: + | Kinetic energy : 852302.91195189 Ha 23192342.24759265 eV + | Electrostatic energy : -1657883.90319894 Ha -45113316.34630718 eV + | Energy correction for multipole + | error in Hartree potential : -0.08095907 Ha -2.20300847 eV + | Sum of eigenvalues per atom : -26229.88857207 eV + | Total energy (T->0) per atom : -45073.67969357 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67970271 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.395 s + | Time get_set_full_local_matrix_scalapack: 1.767257 s + Time summed over all CPUs for getting density from density matrix: real work 18120.397 s, elapsed 19754.971 s + Integration grid: deviation in total charge ( - N_e) = 1.618901E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1505E+00 + | Change of sum of eigenvalues : -0.4004E+03 eV + | Change of total energy : 0.1008E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.946 s 119.912 s + | Charge density update : 43.316 s 43.318 s + | Density mixing & preconditioning : 7.896 s 7.852 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.760 s 8.760 s + | Integration : 25.618 s 25.619 s + | Solution of K.-S. eqns. : 34.217 s 34.220 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 071737.413 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0172958145 + | Charge integration error : 0.0172958145 + | Normalization factor for density and gradient : 0.9999988201 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.931596E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.137206E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.931954E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00223923 eV/Angstrom + | Dipole correction potential jump : -0.23958046 eV + Time summed over all CPUs for potential: real work 4141.709 s, elapsed 4429.479 s + | RMS charge density error from multipole expansion : 0.434935E-01 + | Average real-space part of the electrostatic potential : -0.24701099 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.176 s, elapsed 13053.636 s + | Time get_set_full_local_matrix_scalapack: 2.008271 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.851 s + Finished solving standard eigenproblem + | Time : 21.573 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98189832 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01317096 eV (relative to internal zero) + | Occupation number: 1.99999025 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98059281 eV (relative to internal zero) + | Occupation number: 0.85352223 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03257815 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.27550185 Ha -13298483.21578179 eV + | XC energy correction : -34227.57111813 Ha -931379.59819647 eV + | XC potential correction : 44477.40628879 Ha 1210291.80408699 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 957.68304034 Ha 26059.88143972 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017127 Ha -0.00466044 eV + | --------------------------- + | Total energy : -839808.63243375 Ha -22852355.60357383 eV + | Total energy, T -> 0 : -839808.63260501 Ha -22852355.60823426 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63277628 Ha -22852355.61289470 eV + + Derived energy quantities: + | Kinetic energy : 852301.47583628 Ha 23192303.16889861 eV + | Electrostatic energy : -1657882.53715190 Ha -45113279.17427596 eV + | Energy correction for multipole + | error in Hartree potential : -0.08106521 Ha -2.20589664 eV + | Sum of eigenvalues per atom : -26229.74993251 eV + | Total energy (T->0) per atom : -45073.67970066 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67970985 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.407 s + | Time get_set_full_local_matrix_scalapack: 1.769706 s + Time summed over all CPUs for getting density from density matrix: real work 18120.811 s, elapsed 19846.709 s + Integration grid: deviation in total charge ( - N_e) = 1.709850E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1336E+00 + | Change of sum of eigenvalues : 0.7029E+02 eV + | Change of total energy : -0.3573E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.130 s 120.093 s + | Charge density update : 43.507 s 43.510 s + | Density mixing & preconditioning : 7.889 s 7.842 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.760 s 8.760 s + | Integration : 25.597 s 25.598 s + | Solution of K.-S. eqns. : 34.227 s 34.231 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 071937.552 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0210564502 + | Charge integration error : 0.0210564502 + | Normalization factor for density and gradient : 0.9999985636 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.459461E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.139386E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.459283E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00190687 eV/Angstrom + | Dipole correction potential jump : -0.20402112 eV + Time summed over all CPUs for potential: real work 4141.395 s, elapsed 4430.411 s + | RMS charge density error from multipole expansion : 0.429963E-01 + | Average real-space part of the electrostatic potential : -0.24716355 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.116 s, elapsed 13051.853 s + | Time get_set_full_local_matrix_scalapack: 2.003859 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.858 s + Finished solving standard eigenproblem + | Time : 21.475 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98300589 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00677660 eV (relative to internal zero) + | Occupation number: 1.99922532 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98218965 eV (relative to internal zero) + | Occupation number: 0.90810116 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02458696 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.53678200 Ha -13298490.32557627 eV + | XC energy correction : -34227.53009166 Ha -931378.48180944 eV + | XC potential correction : 44477.34951611 Ha 1210290.25922379 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 957.96200610 Ha 26067.47248433 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017006 Ha -0.00462746 eV + | --------------------------- + | Total energy : -839808.63049434 Ha -22852355.55079987 eV + | Total energy, T -> 0 : -839808.63066439 Ha -22852355.55542733 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63083445 Ha -22852355.56005479 eV + + Derived energy quantities: + | Kinetic energy : 852300.65403773 Ha 23192280.80662203 eV + | Electrostatic energy : -1657881.75444041 Ha -45113257.87561246 eV + | Energy correction for multipole + | error in Hartree potential : -0.08123014 Ha -2.21038450 eV + | Sum of eigenvalues per atom : -26229.76395577 eV + | Total energy (T->0) per atom : -45073.67959650 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67960563 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.443 s + | Time get_set_full_local_matrix_scalapack: 1.765265 s + Time summed over all CPUs for getting density from density matrix: real work 18122.624 s, elapsed 19745.787 s + Integration grid: deviation in total charge ( - N_e) = 1.527951E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1299E+00 + | Change of sum of eigenvalues : -0.7110E+01 eV + | Change of total energy : 0.5277E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.947 s 119.916 s + | Charge density update : 43.343 s 43.345 s + | Density mixing & preconditioning : 7.891 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.763 s 8.764 s + | Integration : 25.594 s 25.596 s + | Solution of K.-S. eqns. : 34.218 s 34.221 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 072137.516 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0210875802 + | Charge integration error : 0.0210875802 + | Normalization factor for density and gradient : 0.9999985615 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.822880E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.141134E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.821847E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00334329 eV/Angstrom + | Dipole correction potential jump : -0.35770661 eV + Time summed over all CPUs for potential: real work 4142.212 s, elapsed 4431.053 s + | RMS charge density error from multipole expansion : 0.426851E-01 + | Average real-space part of the electrostatic potential : -0.24758460 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.170 s, elapsed 13055.527 s + | Time get_set_full_local_matrix_scalapack: 2.018301 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.887 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97394938 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97443022 eV (relative to internal zero) + | Occupation number: 1.05421486 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97240543 eV (relative to internal zero) + | Occupation number: 0.82715788 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00202479 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00766718 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.85959167 Ha -13298363.05275190 eV + | XC energy correction : -34227.48832389 Ha -931377.34525067 eV + | XC potential correction : 44477.28987103 Ha 1210288.63619863 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 953.28710493 Ha 25940.26195111 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015865 Ha -0.00431712 eV + | --------------------------- + | Total energy : -839808.64608249 Ha -22852355.97497512 eV + | Total energy, T -> 0 : -839808.64624114 Ha -22852355.97929223 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64639979 Ha -22852355.98360935 eV + + Derived energy quantities: + | Kinetic energy : 852300.07640173 Ha 23192265.08834685 eV + | Electrostatic energy : -1657881.23416033 Ha -45113243.71807129 eV + | Energy correction for multipole + | error in Hartree potential : -0.08160432 Ha -2.22056659 eV + | Sum of eigenvalues per atom : -26229.51292456 eV + | Total energy (T->0) per atom : -45073.68043253 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68044104 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.406 s + | Time get_set_full_local_matrix_scalapack: 1.774732 s + Time summed over all CPUs for getting density from density matrix: real work 18119.486 s, elapsed 19785.992 s + Integration grid: deviation in total charge ( - N_e) = 1.600711E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1058E+00 + | Change of sum of eigenvalues : 0.1273E+03 eV + | Change of total energy : -0.4242E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.051 s 120.018 s + | Charge density update : 43.396 s 43.398 s + | Density mixing & preconditioning : 7.893 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.762 s 8.763 s + | Integration : 25.600 s 25.602 s + | Solution of K.-S. eqns. : 34.260 s 34.266 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 072337.586 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0122796341 + | Charge integration error : 0.0122796341 + | Normalization factor for density and gradient : 0.9999991623 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.262908E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.142410E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.263224E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00245909 eV/Angstrom + | Dipole correction potential jump : -0.26310372 eV + Time summed over all CPUs for potential: real work 4143.312 s, elapsed 4433.067 s + | RMS charge density error from multipole expansion : 0.425416E-01 + | Average real-space part of the electrostatic potential : -0.24752111 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.119 s, elapsed 13059.791 s + | Time get_set_full_local_matrix_scalapack: 2.025734 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.860 s + Finished solving standard eigenproblem + | Time : 21.426 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563576 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97577201 eV (relative to internal zero) + | Occupation number: 1.01537365 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97441179 eV (relative to internal zero) + | Occupation number: 0.86257670 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00136022 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00812412 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.05353049 Ha -13298368.33009574 eV + | XC energy correction : -34227.54127392 Ha -931378.78609418 eV + | XC potential correction : 44477.35753483 Ha 1210290.47742436 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 953.48049759 Ha 25945.52443304 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015891 Ha -0.00432422 eV + | --------------------------- + | Total energy : -839808.63191488 Ha -22852355.58945479 eV + | Total energy, T -> 0 : -839808.63207379 Ha -22852355.59377901 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63223271 Ha -22852355.59810324 eV + + Derived energy quantities: + | Kinetic energy : 852300.51848086 Ha 23192277.11793211 eV + | Electrostatic energy : -1657881.60912183 Ha -45113253.92129273 eV + | Energy correction for multipole + | error in Hartree potential : -0.08172258 Ha -2.22378455 eV + | Sum of eigenvalues per atom : -26229.52333352 eV + | Total energy (T->0) per atom : -45073.67967215 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67968068 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.432 s + | Time get_set_full_local_matrix_scalapack: 1.700914 s + Time summed over all CPUs for getting density from density matrix: real work 18116.029 s, elapsed 19803.076 s + Integration grid: deviation in total charge ( - N_e) = 1.509761E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1714E+00 + | Change of sum of eigenvalues : -0.5277E+01 eV + | Change of total energy : 0.3855E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.894 s 119.856 s + | Charge density update : 43.380 s 43.382 s + | Density mixing & preconditioning : 7.893 s 7.845 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.766 s 8.766 s + | Integration : 25.609 s 25.611 s + | Solution of K.-S. eqns. : 34.090 s 34.099 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 072537.490 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0071062395 + | Charge integration error : 0.0071062395 + | Normalization factor for density and gradient : 0.9999995152 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.584419E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.143107E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.584860E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00045507 eV/Angstrom + | Dipole correction potential jump : -0.04868892 eV + Time summed over all CPUs for potential: real work 4143.362 s, elapsed 4431.935 s + | RMS charge density error from multipole expansion : 0.424959E-01 + | Average real-space part of the electrostatic potential : -0.24754531 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.000 s, elapsed 13050.887 s + | Time get_set_full_local_matrix_scalapack: 2.000747 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.857 s + Finished solving standard eigenproblem + | Time : 21.483 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99110151 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99370354 eV (relative to internal zero) + | Occupation number: 1.28711447 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97352070 eV (relative to internal zero) + | Occupation number: 0.01290785 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02018284 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02096273 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87934898 Ha -13298336.37899125 eV + | XC energy correction : -34227.59011405 Ha -931380.11510192 eV + | XC potential correction : 44477.42021865 Ha 1210292.18313770 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 952.28667720 Ha 25913.03892742 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007579 Ha -0.00206235 eV + | --------------------------- + | Total energy : -839808.63771008 Ha -22852355.74715032 eV + | Total energy, T -> 0 : -839808.63778587 Ha -22852355.74921266 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63786166 Ha -22852355.75127501 eV + + Derived energy quantities: + | Kinetic energy : 852301.15558788 Ha 23192294.45449609 eV + | Electrostatic energy : -1657882.20318391 Ha -45113270.08654449 eV + | Energy correction for multipole + | error in Hartree potential : -0.08187024 Ha -2.22780250 eV + | Sum of eigenvalues per atom : -26229.46031359 eV + | Total energy (T->0) per atom : -45073.67997872 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67998279 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.417 s + | Time get_set_full_local_matrix_scalapack: 1.731972 s + Time summed over all CPUs for getting density from density matrix: real work 18124.324 s, elapsed 19785.375 s + Integration grid: deviation in total charge ( - N_e) = 1.600711E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9840E-01 + | Change of sum of eigenvalues : 0.3195E+02 eV + | Change of total energy : -0.1577E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.894 s 119.861 s + | Charge density update : 43.375 s 43.378 s + | Density mixing & preconditioning : 7.894 s 7.849 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.767 s 8.767 s + | Integration : 25.592 s 25.593 s + | Solution of K.-S. eqns. : 34.124 s 34.129 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 072737.400 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0115544864 + | Charge integration error : 0.0115544864 + | Normalization factor for density and gradient : 0.9999992118 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.330910E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.143908E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.331127E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00321030 eV/Angstrom + | Dipole correction potential jump : -0.34347765 eV + Time summed over all CPUs for potential: real work 4144.483 s, elapsed 4432.192 s + | RMS charge density error from multipole expansion : 0.424736E-01 + | Average real-space part of the electrostatic potential : -0.24781111 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.448 s, elapsed 13063.634 s + | Time get_set_full_local_matrix_scalapack: 2.003195 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.890 s + Finished solving standard eigenproblem + | Time : 21.497 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97391604 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00616524 eV (relative to internal zero) + | Occupation number: 1.99999490 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97295930 eV (relative to internal zero) + | Occupation number: 0.89237222 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03320593 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03323187 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.69448927 Ha -13298331.34870252 eV + | XC energy correction : -34227.53428132 Ha -931378.59581593 eV + | XC potential correction : 44477.34402392 Ha 1210290.10977367 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 952.11726027 Ha 25908.42885819 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015639 Ha -0.00425553 eV + | --------------------------- + | Total energy : -839808.64262930 Ha -22852355.88100886 eV + | Total energy, T -> 0 : -839808.64278568 Ha -22852355.88526439 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64294207 Ha -22852355.88951991 eV + + Derived energy quantities: + | Kinetic energy : 852300.47757916 Ha 23192276.00494006 eV + | Electrostatic energy : -1657881.58592713 Ha -45113253.29013300 eV + | Energy correction for multipole + | error in Hartree potential : -0.08203253 Ha -2.23221866 eV + | Sum of eigenvalues per atom : -26229.45039192 eV + | Total energy (T->0) per atom : -45073.68024707 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68025546 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.438 s + | Time get_set_full_local_matrix_scalapack: 1.731477 s + Time summed over all CPUs for getting density from density matrix: real work 18117.794 s, elapsed 19759.834 s + Integration grid: deviation in total charge ( - N_e) = 1.564331E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1173E+00 + | Change of sum of eigenvalues : 0.5030E+01 eV + | Change of total energy : -0.1339E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.992 s 119.968 s + | Charge density update : 43.351 s 43.354 s + | Density mixing & preconditioning : 7.899 s 7.861 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.777 s 8.777 s + | Integration : 25.631 s 25.633 s + | Solution of K.-S. eqns. : 34.181 s 34.187 s + | Total energy evaluation : 0.008 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 072937.425 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0116934933 + | Charge integration error : 0.0116934933 + | Normalization factor for density and gradient : 0.9999992023 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.244005E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.144840E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.243639E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00280617 eV/Angstrom + | Dipole correction potential jump : -0.30023925 eV + Time summed over all CPUs for potential: real work 4144.537 s, elapsed 4435.094 s + | RMS charge density error from multipole expansion : 0.424814E-01 + | Average real-space part of the electrostatic potential : -0.24790263 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.665 s, elapsed 13060.878 s + | Time get_set_full_local_matrix_scalapack: 1.976485 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.587 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97397240 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00934498 eV (relative to internal zero) + | Occupation number: 1.99999943 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97357645 eV (relative to internal zero) + | Occupation number: 0.95534412 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03576853 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03580016 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16487670 Ha -13298316.93721119 eV + | XC energy correction : -34227.56318116 Ha -931379.38222054 eV + | XC potential correction : 44477.37960686 Ha 1210291.07803483 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 951.58713507 Ha 25894.00341761 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015345 Ha -0.00417561 eV + | --------------------------- + | Total energy : -839808.63645882 Ha -22852355.71310157 eV + | Total energy, T -> 0 : -839808.63661227 Ha -22852355.71727718 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63676572 Ha -22852355.72145279 eV + + Derived energy quantities: + | Kinetic energy : 852300.89988448 Ha 23192287.49645266 eV + | Electrostatic energy : -1657881.97316214 Ha -45113263.82733369 eV + | Energy correction for multipole + | error in Hartree potential : -0.08221245 Ha -2.23711447 eV + | Sum of eigenvalues per atom : -26229.42196689 eV + | Total energy (T->0) per atom : -45073.67991573 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67992397 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.415 s + | Time get_set_full_local_matrix_scalapack: 1.740483 s + Time summed over all CPUs for getting density from density matrix: real work 18110.467 s, elapsed 19819.873 s + Integration grid: deviation in total charge ( - N_e) = 1.709850E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1456E+00 + | Change of sum of eigenvalues : 0.1441E+02 eV + | Change of total energy : 0.1679E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.141 s 120.102 s + | Charge density update : 43.442 s 43.443 s + | Density mixing & preconditioning : 7.905 s 7.858 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.783 s 8.783 s + | Integration : 25.614 s 25.616 s + | Solution of K.-S. eqns. : 34.232 s 34.242 s + | Total energy evaluation : 0.007 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 073137.573 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0048434902 + | Charge integration error : 0.0048434902 + | Normalization factor for density and gradient : 0.9999996696 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.331218E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145070E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.330933E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00202540 eV/Angstrom + | Dipole correction potential jump : -0.21670251 eV + Time summed over all CPUs for potential: real work 4144.289 s, elapsed 4431.484 s + | RMS charge density error from multipole expansion : 0.424941E-01 + | Average real-space part of the electrostatic potential : -0.24793926 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11795.778 s, elapsed 13055.064 s + | Time get_set_full_local_matrix_scalapack: 2.001226 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.575 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97504951 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00578014 eV (relative to internal zero) + | Occupation number: 1.99998613 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97436409 eV (relative to internal zero) + | Occupation number: 0.92277916 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03141605 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03143011 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.39258003 Ha -13298323.13333406 eV + | XC energy correction : -34227.59859479 Ha -931380.34587445 eV + | XC potential correction : 44477.42525109 Ha 1210292.32007731 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 951.81101858 Ha 25900.09559803 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015677 Ha -0.00426591 eV + | --------------------------- + | Total energy : -839808.63004804 Ha -22852355.53865544 eV + | Total energy, T -> 0 : -839808.63020481 Ha -22852355.54292135 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63036158 Ha -22852355.54718726 eV + + Derived energy quantities: + | Kinetic energy : 852301.42344992 Ha 23192301.74339311 eV + | Electrostatic energy : -1657882.45490317 Ha -45113276.93617409 eV + | Energy correction for multipole + | error in Hartree potential : -0.08229132 Ha -2.23926071 eV + | Sum of eigenvalues per atom : -26229.43418804 eV + | Total energy (T->0) per atom : -45073.67957184 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67958025 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.413 s + | Time get_set_full_local_matrix_scalapack: 1.781463 s + Time summed over all CPUs for getting density from density matrix: real work 18114.425 s, elapsed 19796.387 s + Integration grid: deviation in total charge ( - N_e) = 2.110028E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1130E+00 + | Change of sum of eigenvalues : -0.6196E+01 eV + | Change of total energy : 0.1744E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.101 s 120.063 s + | Charge density update : 43.431 s 43.432 s + | Density mixing & preconditioning : 7.900 s 7.857 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.763 s 8.763 s + | Integration : 25.601 s 25.601 s + | Solution of K.-S. eqns. : 34.266 s 34.270 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 073337.686 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0042044579 + | Charge integration error : 0.0042044579 + | Normalization factor for density and gradient : 0.9999997132 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.528270E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145331E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.528683E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00171769 eV/Angstrom + | Dipole correction potential jump : -0.18377996 eV + Time summed over all CPUs for potential: real work 4144.057 s, elapsed 4434.092 s + | RMS charge density error from multipole expansion : 0.425020E-01 + | Average real-space part of the electrostatic potential : -0.24797113 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.096 s, elapsed 13062.460 s + | Time get_set_full_local_matrix_scalapack: 1.999760 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.461 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97535593 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00423031 eV (relative to internal zero) + | Occupation number: 1.99995563 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97437172 eV (relative to internal zero) + | Occupation number: 0.88930133 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02985859 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.15714512 Ha -13298316.72682425 eV + | XC energy correction : -34227.62720604 Ha -931381.12442629 eV + | XC potential correction : 44477.46198695 Ha 1210293.31971095 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 951.56851318 Ha 25893.49669026 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016346 Ha -0.00444808 eV + | --------------------------- + | Total energy : -839808.62899393 Ha -22852355.50997161 eV + | Total energy, T -> 0 : -839808.62915739 Ha -22852355.51441969 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62932086 Ha -22852355.51886776 eV + + Derived energy quantities: + | Kinetic energy : 852301.92605686 Ha 23192315.42002370 eV + | Electrostatic energy : -1657882.92784474 Ha -45113289.80556901 eV + | Energy correction for multipole + | error in Hartree potential : -0.08233098 Ha -2.24034003 eV + | Sum of eigenvalues per atom : -26229.42155192 eV + | Total energy (T->0) per atom : -45073.67951562 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67952439 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.394 s + | Time get_set_full_local_matrix_scalapack: 1.714279 s + Time summed over all CPUs for getting density from density matrix: real work 18121.673 s, elapsed 19789.252 s + Integration grid: deviation in total charge ( - N_e) = 2.019078E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6807E-01 + | Change of sum of eigenvalues : 0.6407E+01 eV + | Change of total energy : 0.2868E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.905 s 119.865 s + | Charge density update : 43.331 s 43.333 s + | Density mixing & preconditioning : 7.896 s 7.849 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.785 s 8.785 s + | Integration : 25.615 s 25.616 s + | Solution of K.-S. eqns. : 34.135 s 34.141 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240614, Time : 073537.601 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0069568802 + | Charge integration error : 0.0069568802 + | Normalization factor for density and gradient : 0.9999995254 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.321772E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146070E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.321631E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00169049 eV/Angstrom + | Dipole correction potential jump : -0.18087015 eV + Time summed over all CPUs for potential: real work 4144.318 s, elapsed 4432.049 s + | RMS charge density error from multipole expansion : 0.425177E-01 + | Average real-space part of the electrostatic potential : -0.24799709 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11793.341 s, elapsed 13067.547 s + | Time get_set_full_local_matrix_scalapack: 2.022190 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.424 s + Finished back-transformation of eigenvectors + | Time : 3.061 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98169471 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00560469 eV (relative to internal zero) + | Occupation number: 1.99927878 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98081597 eV (relative to internal zero) + | Occupation number: 0.90109942 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02478873 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.78996743 Ha -13298415.58094904 eV + | XC energy correction : -34227.64695776 Ha -931381.66189777 eV + | XC potential correction : 44477.48660214 Ha 1210293.98952447 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 955.19668229 Ha 25992.22419504 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016086 Ha -0.00437711 eV + | --------------------------- + | Total energy : -839808.62878365 Ha -22852355.50424958 eV + | Total energy, T -> 0 : -839808.62894450 Ha -22852355.50862668 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62910536 Ha -22852355.51300379 eV + + Derived energy quantities: + | Kinetic energy : 852302.33245315 Ha 23192326.47862940 eV + | Electrostatic energy : -1657883.31427904 Ha -45113300.32098120 eV + | Energy correction for multipole + | error in Hartree potential : -0.08237145 Ha -2.24144131 eV + | Sum of eigenvalues per atom : -26229.61653047 eV + | Total energy (T->0) per atom : -45073.67950419 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951283 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.428 s + | Time get_set_full_local_matrix_scalapack: 1.764033 s + Time summed over all CPUs for getting density from density matrix: real work 18109.264 s, elapsed 19775.589 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5468E-01 + | Change of sum of eigenvalues : -0.9885E+02 eV + | Change of total energy : 0.5722E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.910 s 119.873 s + | Charge density update : 43.383 s 43.386 s + | Density mixing & preconditioning : 7.895 s 7.848 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.768 s 8.769 s + | Integration : 25.625 s 25.625 s + | Solution of K.-S. eqns. : 34.100 s 34.104 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240614, Time : 073737.520 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0069978061 + | Charge integration error : 0.0069978061 + | Normalization factor for density and gradient : 0.9999995226 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.440876E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146773E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.440678E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00130020 eV/Angstrom + | Dipole correction potential jump : -0.13911202 eV + Time summed over all CPUs for potential: real work 4144.960 s, elapsed 4430.339 s + | RMS charge density error from multipole expansion : 0.425368E-01 + | Average real-space part of the electrostatic potential : -0.24800969 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11794.314 s, elapsed 13061.595 s + | Time get_set_full_local_matrix_scalapack: 1.991946 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.922 s + Finished solving standard eigenproblem + | Time : 21.512 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98069076 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00488955 eV (relative to internal zero) + | Occupation number: 1.99937889 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97784794 eV (relative to internal zero) + | Occupation number: 0.68765751 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02704161 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02704754 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.10845410 Ha -13298369.82464322 eV + | XC energy correction : -34227.68528542 Ha -931382.70484652 eV + | XC potential correction : 44477.53554056 Ha 1210295.32120658 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 953.50529659 Ha 25946.19924827 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017289 Ha -0.00470445 eV + | --------------------------- + | Total energy : -839808.62804526 Ha -22852355.48415716 eV + | Total energy, T -> 0 : -839808.62821815 Ha -22852355.48886162 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62839104 Ha -22852355.49356607 eV + + Derived energy quantities: + | Kinetic energy : 852303.12039911 Ha 23192347.91973003 eV + | Electrostatic energy : -1657884.06315896 Ha -45113320.69904066 eV + | Energy correction for multipole + | error in Hartree potential : -0.08241459 Ha -2.24261510 eV + | Sum of eigenvalues per atom : -26229.52628135 eV + | Total energy (T->0) per atom : -45073.67946521 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947449 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.386 s + | Time get_set_full_local_matrix_scalapack: 1.731444 s + Time summed over all CPUs for getting density from density matrix: real work 18107.066 s, elapsed 19762.631 s + Integration grid: deviation in total charge ( - N_e) = 1.746230E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4907E-01 + | Change of sum of eigenvalues : 0.4576E+02 eV + | Change of total energy : 0.2009E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.904 s 119.872 s + | Charge density update : 43.288 s 43.291 s + | Density mixing & preconditioning : 7.896 s 7.853 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.761 s 8.761 s + | Integration : 25.612 s 25.614 s + | Solution of K.-S. eqns. : 34.209 s 34.212 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240614, Time : 073937.443 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0091979049 + | Charge integration error : 0.0091979049 + | Normalization factor for density and gradient : 0.9999993725 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.489052E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147728E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.492631E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00162029 eV/Angstrom + | Dipole correction potential jump : -0.17335884 eV + Time summed over all CPUs for potential: real work 4144.391 s, elapsed 4430.482 s + | RMS charge density error from multipole expansion : 0.425864E-01 + | Average real-space part of the electrostatic potential : -0.24808176 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11794.866 s, elapsed 13064.170 s + | Time get_set_full_local_matrix_scalapack: 1.983942 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.865 s + Finished solving standard eigenproblem + | Time : 21.449 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.98004501 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00352249 eV (relative to internal zero) + | Occupation number: 1.99910053 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97862048 eV (relative to internal zero) + | Occupation number: 0.84033990 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02490201 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.24269406 Ha -13298373.47749841 eV + | XC energy correction : -34227.69226697 Ha -931382.89482408 eV + | XC potential correction : 44477.54274035 Ha 1210295.51712282 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 953.63930065 Ha 25949.84568425 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016797 Ha -0.00457073 eV + | --------------------------- + | Total energy : -839808.62806292 Ha -22852355.48463770 eV + | Total energy, T -> 0 : -839808.62823089 Ha -22852355.48920843 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62839887 Ha -22852355.49377916 eV + + Derived energy quantities: + | Kinetic energy : 852303.57019887 Ha 23192360.15940420 eV + | Electrostatic energy : -1657884.50599483 Ha -45113332.74921782 eV + | Energy correction for multipole + | error in Hartree potential : -0.08249412 Ha -2.24477910 eV + | Sum of eigenvalues per atom : -26229.53348619 eV + | Total energy (T->0) per atom : -45073.67946589 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947491 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.418 s + | Time get_set_full_local_matrix_scalapack: 1.744471 s + Time summed over all CPUs for getting density from density matrix: real work 18112.136 s, elapsed 19824.645 s + Integration grid: deviation in total charge ( - N_e) = 2.346496E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3494E-01 + | Change of sum of eigenvalues : -0.3653E+01 eV + | Change of total energy : -0.4805E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.958 s 119.924 s + | Charge density update : 43.448 s 43.451 s + | Density mixing & preconditioning : 7.895 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.761 s 8.761 s + | Integration : 25.617 s 25.619 s + | Solution of K.-S. eqns. : 34.097 s 34.104 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240614, Time : 074137.417 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0060862350 + | Charge integration error : 0.0060862350 + | Normalization factor for density and gradient : 0.9999995848 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.435817E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148103E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.435440E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00094159 eV/Angstrom + | Dipole correction potential jump : -0.10074347 eV + Time summed over all CPUs for potential: real work 4144.072 s, elapsed 4430.109 s + | RMS charge density error from multipole expansion : 0.425949E-01 + | Average real-space part of the electrostatic potential : -0.24814536 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11793.674 s, elapsed 13043.254 s + | Time get_set_full_local_matrix_scalapack: 1.998639 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.866 s + Finished solving standard eigenproblem + | Time : 21.641 s + Finished back-transformation of eigenvectors + | Time : 3.114 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98295490 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00823866 eV (relative to internal zero) + | Occupation number: 1.99965066 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98214807 eV (relative to internal zero) + | Occupation number: 0.90915587 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02609058 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02617642 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.12703239 Ha -13298343.11879959 eV + | XC energy correction : -34227.71126372 Ha -931383.41175211 eV + | XC potential correction : 44477.56619604 Ha 1210296.15538476 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 952.51795438 Ha 25919.33229979 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014761 Ha -0.00401676 eV + | --------------------------- + | Total energy : -839808.62928858 Ha -22852355.51798943 eV + | Total energy, T -> 0 : -839808.62943619 Ha -22852355.52200619 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62958380 Ha -22852355.52602295 eV + + Derived energy quantities: + | Kinetic energy : 852304.43831258 Ha 23192383.78198014 eV + | Electrostatic energy : -1657885.35633743 Ha -45113355.88821746 eV + | Energy correction for multipole + | error in Hartree potential : -0.08255412 Ha -2.24641189 eV + | Sum of eigenvalues per atom : -26229.47360710 eV + | Total energy (T->0) per atom : -45073.67953058 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67953851 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.404 s + | Time get_set_full_local_matrix_scalapack: 1.707844 s + Time summed over all CPUs for getting density from density matrix: real work 18108.893 s, elapsed 19782.013 s + Integration grid: deviation in total charge ( - N_e) = 2.419256E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3347E-01 + | Change of sum of eigenvalues : 0.3036E+02 eV + | Change of total energy : -0.3335E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.035 s 119.998 s + | Charge density update : 43.330 s 43.333 s + | Density mixing & preconditioning : 7.889 s 7.843 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.760 s 8.761 s + | Integration : 25.577 s 25.578 s + | Solution of K.-S. eqns. : 34.331 s 34.334 s + | Total energy evaluation : 0.005 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240614, Time : 074337.466 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0035263854 + | Charge integration error : 0.0035263854 + | Normalization factor for density and gradient : 0.9999997594 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.444770E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148302E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.444835E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00207446 eV/Angstrom + | Dipole correction potential jump : -0.22195153 eV + Time summed over all CPUs for potential: real work 4145.030 s, elapsed 4430.631 s + | RMS charge density error from multipole expansion : 0.426166E-01 + | Average real-space part of the electrostatic potential : -0.24823312 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11793.521 s, elapsed 13050.713 s + | Time get_set_full_local_matrix_scalapack: 1.985906 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.503 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97805978 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00904312 eV (relative to internal zero) + | Occupation number: 1.99998822 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97671311 eV (relative to internal zero) + | Occupation number: 0.84895832 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03233002 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03242175 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.41390250 Ha -13298350.92493260 eV + | XC energy correction : -34227.69388226 Ha -931382.93877847 eV + | XC potential correction : 44477.54244380 Ha 1210295.50905325 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 952.81076793 Ha 25927.30016187 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016207 Ha -0.00441025 eV + | --------------------------- + | Total energy : -839808.62971593 Ha -22852355.52961823 eV + | Total energy, T -> 0 : -839808.62987800 Ha -22852355.53402847 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63004007 Ha -22852355.53843872 eV + + Derived energy quantities: + | Kinetic energy : 852304.43151991 Ha 23192383.59714211 eV + | Electrostatic energy : -1657885.36735357 Ha -45113356.18798187 eV + | Energy correction for multipole + | error in Hartree potential : -0.08259291 Ha -2.24746755 eV + | Sum of eigenvalues per atom : -26229.48900381 eV + | Total energy (T->0) per atom : -45073.67955430 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67956300 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.439 s + | Time get_set_full_local_matrix_scalapack: 1.690890 s + Time summed over all CPUs for getting density from density matrix: real work 18107.038 s, elapsed 19819.494 s + Integration grid: deviation in total charge ( - N_e) = 2.346496E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4915E-01 + | Change of sum of eigenvalues : -0.7806E+01 eV + | Change of total energy : -0.1163E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.971 s 119.933 s + | Charge density update : 43.405 s 43.408 s + | Density mixing & preconditioning : 7.889 s 7.842 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.761 s 8.762 s + | Integration : 25.591 s 25.593 s + | Solution of K.-S. eqns. : 34.183 s 34.188 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240614, Time : 074537.450 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020681518 + | Charge integration error : 0.0020681518 + | Normalization factor for density and gradient : 0.9999998589 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.455057E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148222E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.455223E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00126016 eV/Angstrom + | Dipole correction potential jump : -0.13482740 eV + Time summed over all CPUs for potential: real work 4144.665 s, elapsed 4430.763 s + | RMS charge density error from multipole expansion : 0.425832E-01 + | Average real-space part of the electrostatic potential : -0.24822322 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11794.544 s, elapsed 13069.218 s + | Time get_set_full_local_matrix_scalapack: 2.003471 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.866 s + Finished solving standard eigenproblem + | Time : 21.496 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98247776 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00630029 eV (relative to internal zero) + | Occupation number: 1.99924562 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97858038 eV (relative to internal zero) + | Occupation number: 0.58151514 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02771990 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.43983132 Ha -13298378.84187609 eV + | XC energy correction : -34227.72444142 Ha -931383.77033545 eV + | XC potential correction : 44477.58209646 Ha 1210296.58805697 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 953.82939316 Ha 25955.01836477 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017188 Ha -0.00467713 eV + | --------------------------- + | Total energy : -839808.62792601 Ha -22852355.48091207 eV + | Total energy, T -> 0 : -839808.62809789 Ha -22852355.48558920 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62826977 Ha -22852355.49026633 eV + + Derived energy quantities: + | Kinetic energy : 852305.40028804 Ha 23192409.95866417 eV + | Electrostatic energy : -1657886.30377263 Ha -45113381.66924080 eV + | Energy correction for multipole + | error in Hartree potential : -0.08258412 Ha -2.24722813 eV + | Sum of eigenvalues per atom : -26229.54406682 eV + | Total energy (T->0) per atom : -45073.67945876 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946798 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.474 s + | Time get_set_full_local_matrix_scalapack: 1.689668 s + Time summed over all CPUs for getting density from density matrix: real work 18107.383 s, elapsed 19750.759 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5304E-01 + | Change of sum of eigenvalues : -0.2792E+02 eV + | Change of total energy : 0.4871E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.882 s 119.846 s + | Charge density update : 43.309 s 43.311 s + | Density mixing & preconditioning : 7.890 s 7.843 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.764 s 8.764 s + | Integration : 25.628 s 25.629 s + | Solution of K.-S. eqns. : 34.150 s 34.156 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240614, Time : 074737.343 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005893228 + | Charge integration error : 0.0005893228 + | Normalization factor for density and gradient : 0.9999999598 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.535328E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148133E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.535674E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00129132 eV/Angstrom + | Dipole correction potential jump : -0.13816122 eV + Time summed over all CPUs for potential: real work 4144.496 s, elapsed 4432.167 s + | RMS charge density error from multipole expansion : 0.425743E-01 + | Average real-space part of the electrostatic potential : -0.24824434 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11794.376 s, elapsed 13046.307 s + | Time get_set_full_local_matrix_scalapack: 1.994603 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.420 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98128702 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00579522 eV (relative to internal zero) + | Occupation number: 1.99947170 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97746421 eV (relative to internal zero) + | Occupation number: 0.58876436 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02833102 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02841426 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.81360484 Ha -13298361.80138669 eV + | XC energy correction : -34227.72690572 Ha -931383.83739251 eV + | XC potential correction : 44477.58508449 Ha 1210296.66936550 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 953.20272712 Ha 25937.96591423 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017210 Ha -0.00468314 eV + | --------------------------- + | Total energy : -839808.62784184 Ha -22852355.47862175 eV + | Total energy, T -> 0 : -839808.62801394 Ha -22852355.48330489 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62818605 Ha -22852355.48798802 eV + + Derived energy quantities: + | Kinetic energy : 852305.67001746 Ha 23192417.29837533 eV + | Electrostatic energy : -1657886.57095359 Ha -45113388.93960456 eV + | Energy correction for multipole + | error in Hartree potential : -0.08259339 Ha -2.24748060 eV + | Sum of eigenvalues per atom : -26229.51045638 eV + | Total energy (T->0) per atom : -45073.67945425 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946349 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.432 s + | Time get_set_full_local_matrix_scalapack: 1.744139 s + Time summed over all CPUs for getting density from density matrix: real work 18108.026 s, elapsed 19759.172 s + Integration grid: deviation in total charge ( - N_e) = 2.437446E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2556E-01 + | Change of sum of eigenvalues : 0.1704E+02 eV + | Change of total energy : 0.2290E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.786 s 119.751 s + | Charge density update : 43.334 s 43.336 s + | Density mixing & preconditioning : 7.892 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 25.583 s 25.585 s + | Solution of K.-S. eqns. : 34.065 s 34.071 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240614, Time : 074937.144 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016816217 + | Charge integration error : 0.0016816217 + | Normalization factor for density and gradient : 0.9999998853 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.507940E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148136E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.508115E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00151789 eV/Angstrom + | Dipole correction potential jump : -0.16240302 eV + Time summed over all CPUs for potential: real work 4144.627 s, elapsed 4432.878 s + | RMS charge density error from multipole expansion : 0.425734E-01 + | Average real-space part of the electrostatic potential : -0.24829560 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11794.080 s, elapsed 13059.300 s + | Time get_set_full_local_matrix_scalapack: 1.997473 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.487 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97933530 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00425707 eV (relative to internal zero) + | Occupation number: 1.99957567 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97687800 eV (relative to internal zero) + | Occupation number: 0.72820462 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02737907 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.41068952 Ha -13298350.83750307 eV + | XC energy correction : -34227.72571278 Ha -931383.80493104 eV + | XC potential correction : 44477.58290283 Ha 1210296.60999966 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 952.80101762 Ha 25927.03484235 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017144 Ha -0.00466517 eV + | --------------------------- + | Total energy : -839808.62762475 Ha -22852355.47271439 eV + | Total energy, T -> 0 : -839808.62779619 Ha -22852355.47737956 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62796763 Ha -22852355.48204473 eV + + Derived energy quantities: + | Kinetic energy : 852306.01457512 Ha 23192426.67426618 eV + | Electrostatic energy : -1657886.91648709 Ha -45113398.34204952 eV + | Energy correction for multipole + | error in Hartree potential : -0.08262351 Ha -2.24830001 eV + | Sum of eigenvalues per atom : -26229.48883137 eV + | Total energy (T->0) per atom : -45073.67944256 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67945176 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.391 s + | Time get_set_full_local_matrix_scalapack: 1.738935 s + Time summed over all CPUs for getting density from density matrix: real work 18106.917 s, elapsed 19790.882 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2270E-01 + | Change of sum of eigenvalues : 0.1096E+02 eV + | Change of total energy : 0.5907E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.920 s 119.883 s + | Charge density update : 43.352 s 43.354 s + | Density mixing & preconditioning : 7.899 s 7.853 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.765 s 8.766 s + | Integration : 25.608 s 25.609 s + | Solution of K.-S. eqns. : 34.154 s 34.160 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240614, Time : 075137.077 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0027341918 + | Charge integration error : 0.0027341918 + | Normalization factor for density and gradient : 0.9999998135 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.896155E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148337E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.896445E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00135974 eV/Angstrom + | Dipole correction potential jump : -0.14548227 eV + Time summed over all CPUs for potential: real work 4144.369 s, elapsed 4433.304 s + | RMS charge density error from multipole expansion : 0.425823E-01 + | Average real-space part of the electrostatic potential : -0.24834202 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11794.134 s, elapsed 13052.514 s + | Time get_set_full_local_matrix_scalapack: 2.015315 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.572 s + Finished back-transformation of eigenvectors + | Time : 3.065 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97862948 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00349232 eV (relative to internal zero) + | Occupation number: 1.99956212 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97525969 eV (relative to internal zero) + | Occupation number: 0.63367484 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02823263 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02826205 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.47592571 Ha -13298325.40128542 eV + | XC energy correction : -34227.73569394 Ha -931384.07653228 eV + | XC potential correction : 44477.59511156 Ha 1210296.94221600 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 951.86397400 Ha 25901.53658818 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017238 Ha -0.00469065 eV + | --------------------------- + | Total energy : -839808.62767699 Ha -22852355.47413579 eV + | Total energy, T -> 0 : -839808.62784936 Ha -22852355.47882644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62802174 Ha -22852355.48351709 eV + + Derived energy quantities: + | Kinetic energy : 852306.53332902 Ha 23192440.79027816 eV + | Electrostatic energy : -1657887.42531207 Ha -45113412.18788168 eV + | Energy correction for multipole + | error in Hartree potential : -0.08267173 Ha -2.24961229 eV + | Sum of eigenvalues per atom : -26229.43866131 eV + | Total energy (T->0) per atom : -45073.67944542 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67945467 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.441 s + | Time get_set_full_local_matrix_scalapack: 1.706217 s + Time summed over all CPUs for getting density from density matrix: real work 18105.236 s, elapsed 19835.087 s + Integration grid: deviation in total charge ( - N_e) = 2.710294E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1335E-01 + | Change of sum of eigenvalues : 0.2544E+02 eV + | Change of total energy : -0.1421E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.109 s 120.072 s + | Charge density update : 43.459 s 43.461 s + | Density mixing & preconditioning : 7.905 s 7.859 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.767 s 8.767 s + | Integration : 25.595 s 25.596 s + | Solution of K.-S. eqns. : 34.245 s 34.248 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240614, Time : 075337.201 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0019429847 + | Charge integration error : 0.0019429847 + | Normalization factor for density and gradient : 0.9999998675 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.331804E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148461E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.331874E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00158377 eV/Angstrom + | Dipole correction potential jump : -0.16945149 eV + Time summed over all CPUs for potential: real work 4144.569 s, elapsed 4432.260 s + | RMS charge density error from multipole expansion : 0.425850E-01 + | Average real-space part of the electrostatic potential : -0.24837853 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11794.512 s, elapsed 13056.621 s + | Time get_set_full_local_matrix_scalapack: 2.005420 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.584 s + Finished back-transformation of eigenvectors + | Time : 3.064 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97802304 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00283697 eV (relative to internal zero) + | Occupation number: 1.99955058 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97578613 eV (relative to internal zero) + | Occupation number: 0.75173865 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02705084 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02709179 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.60597194 Ha -13298328.94002357 eV + | XC energy correction : -34227.74553749 Ha -931384.34438892 eV + | XC potential correction : 44477.60725200 Ha 1210297.27257410 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 951.99176288 Ha 25905.01390048 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016972 Ha -0.00461824 eV + | --------------------------- + | Total energy : -839808.62763746 Ha -22852355.47306019 eV + | Total energy, T -> 0 : -839808.62780717 Ha -22852355.47767842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62797689 Ha -22852355.48229666 eV + + Derived energy quantities: + | Kinetic energy : 852307.08134462 Ha 23192455.70254111 eV + | Electrostatic energy : -1657887.96344458 Ha -45113426.83121238 eV + | Energy correction for multipole + | error in Hartree potential : -0.08270965 Ha -2.25064421 eV + | Sum of eigenvalues per atom : -26229.44564107 eV + | Total energy (T->0) per atom : -45073.67944315 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67945226 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.415 s + | Time get_set_full_local_matrix_scalapack: 1.789098 s + Time summed over all CPUs for getting density from density matrix: real work 18111.079 s, elapsed 19704.133 s + Integration grid: deviation in total charge ( - N_e) = 2.637535E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1492E-01 + | Change of sum of eigenvalues : -0.3539E+01 eV + | Change of total energy : 0.1076E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.914 s 119.878 s + | Charge density update : 43.257 s 43.260 s + | Density mixing & preconditioning : 7.905 s 7.858 s + | Hartree multipole update : 0.092 s 0.091 s + | Hartree multipole summation : 8.764 s 8.765 s + | Integration : 25.603 s 25.604 s + | Solution of K.-S. eqns. : 34.244 s 34.249 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240614, Time : 075537.131 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998414492 + | Charge integration error : -0.0001585508 + | Normalization factor for density and gradient : 1.0000000108 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.234544E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148357E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.234264E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00153657 eV/Angstrom + | Dipole correction potential jump : -0.16440173 eV + Time summed over all CPUs for potential: real work 4144.623 s, elapsed 4431.303 s + | RMS charge density error from multipole expansion : 0.425725E-01 + | Average real-space part of the electrostatic potential : -0.24839447 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11793.151 s, elapsed 13054.938 s + | Time get_set_full_local_matrix_scalapack: 1.988077 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.845 s + Finished solving standard eigenproblem + | Time : 21.515 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97816403 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00227199 eV (relative to internal zero) + | Occupation number: 1.99934889 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97574434 eV (relative to internal zero) + | Occupation number: 0.73220379 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02652764 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.54268490 Ha -13298327.21789558 eV + | XC energy correction : -34227.75708499 Ha -931384.65861230 eV + | XC potential correction : 44477.62207038 Ha 1210297.67580281 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 951.92524414 Ha 25903.20383342 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017045 Ha -0.00463812 eV + | --------------------------- + | Total energy : -839808.62759827 Ha -22852355.47199392 eV + | Total energy, T -> 0 : -839808.62776872 Ha -22852355.47663204 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62793917 Ha -22852355.48127016 eV + + Derived energy quantities: + | Kinetic energy : 852307.63261970 Ha 23192470.70349945 eV + | Electrostatic energy : -1657888.50313298 Ha -45113441.51688106 eV + | Energy correction for multipole + | error in Hartree potential : -0.08273022 Ha -2.25120376 eV + | Sum of eigenvalues per atom : -26229.44224437 eV + | Total energy (T->0) per atom : -45073.67944109 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67945024 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.424 s + | Time get_set_full_local_matrix_scalapack: 1.709029 s + Time summed over all CPUs for getting density from density matrix: real work 18116.244 s, elapsed 19818.944 s + Integration grid: deviation in total charge ( - N_e) = 3.110472E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1177E-01 + | Change of sum of eigenvalues : 0.1722E+01 eV + | Change of total energy : 0.1066E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.982 s 119.946 s + | Charge density update : 43.413 s 43.416 s + | Density mixing & preconditioning : 7.899 s 7.850 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.762 s 8.763 s + | Integration : 25.600 s 25.601 s + | Solution of K.-S. eqns. : 34.172 s 34.176 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240614, Time : 075737.125 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9990874357 + | Charge integration error : -0.0009125643 + | Normalization factor for density and gradient : 1.0000000623 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.463217E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148163E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.463581E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00167895 eV/Angstrom + | Dipole correction potential jump : -0.17963529 eV + Time summed over all CPUs for potential: real work 4145.318 s, elapsed 4432.668 s + | RMS charge density error from multipole expansion : 0.425613E-01 + | Average real-space part of the electrostatic potential : -0.24842604 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.311 s, elapsed 13071.192 s + | Time get_set_full_local_matrix_scalapack: 2.008589 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.897 s + Finished solving standard eigenproblem + | Time : 21.514 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97568616 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00178390 eV (relative to internal zero) + | Occupation number: 1.99977643 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97369812 eV (relative to internal zero) + | Occupation number: 0.77859377 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808579 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.32887485 Ha -13298294.18844353 eV + | XC energy correction : -34227.77016320 Ha -931385.01448848 eV + | XC potential correction : 44477.63885353 Ha 1210298.13249544 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.70753884 Ha 25870.06838646 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016838 Ha -0.00458175 eV + | --------------------------- + | Total energy : -839808.62778858 Ha -22852355.47717239 eV + | Total energy, T -> 0 : -839808.62795695 Ha -22852355.48175414 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62812533 Ha -22852355.48633590 eV + + Derived energy quantities: + | Kinetic energy : 852308.27849301 Ha 23192488.27860627 eV + | Electrostatic energy : -1657889.13611838 Ha -45113458.74129017 eV + | Energy correction for multipole + | error in Hartree potential : -0.08276184 Ha -2.25206438 eV + | Sum of eigenvalues per atom : -26229.37709752 eV + | Total energy (T->0) per atom : -45073.67945119 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946023 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.436 s + | Time get_set_full_local_matrix_scalapack: 1.744525 s + Time summed over all CPUs for getting density from density matrix: real work 18120.975 s, elapsed 19800.061 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8738E-02 + | Change of sum of eigenvalues : 0.3303E+02 eV + | Change of total energy : -0.5178E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.085 s 120.051 s + | Charge density update : 43.425 s 43.427 s + | Density mixing & preconditioning : 7.908 s 7.863 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.765 s 8.765 s + | Integration : 25.631 s 25.633 s + | Solution of K.-S. eqns. : 34.209 s 34.216 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240614, Time : 075937.228 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997602968 + | Charge integration error : -0.0002397032 + | Normalization factor for density and gradient : 1.0000000164 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.867870E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148122E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.867565E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00150468 eV/Angstrom + | Dipole correction potential jump : -0.16098962 eV + Time summed over all CPUs for potential: real work 4145.382 s, elapsed 4432.709 s + | RMS charge density error from multipole expansion : 0.425562E-01 + | Average real-space part of the electrostatic potential : -0.24842902 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11796.670 s, elapsed 13052.004 s + | Time get_set_full_local_matrix_scalapack: 2.012641 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97614412 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00100168 eV (relative to internal zero) + | Occupation number: 1.99956089 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97361658 eV (relative to internal zero) + | Occupation number: 0.72075553 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02738510 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.24739553 Ha -13298291.97127834 eV + | XC energy correction : -34227.78206879 Ha -931385.33845594 eV + | XC potential correction : 44477.65430636 Ha 1210298.55298856 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.62271436 Ha 25867.76019481 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017160 Ha -0.00466938 eV + | --------------------------- + | Total energy : -839808.62758649 Ha -22852355.47167318 eV + | Total energy, T -> 0 : -839808.62775808 Ha -22852355.47634256 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62792968 Ha -22852355.48101193 eV + + Derived energy quantities: + | Kinetic energy : 852308.65363156 Ha 23192498.48664560 eV + | Electrostatic energy : -1657889.49914926 Ha -45113468.61986283 eV + | Energy correction for multipole + | error in Hartree potential : -0.08277209 Ha -2.25234305 eV + | Sum of eigenvalues per atom : -26229.37272441 eV + | Total energy (T->0) per atom : -45073.67944052 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944973 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.387 s + | Time get_set_full_local_matrix_scalapack: 1.804203 s + Time summed over all CPUs for getting density from density matrix: real work 18113.740 s, elapsed 19828.960 s + Integration grid: deviation in total charge ( - N_e) = 3.037712E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1713E-01 + | Change of sum of eigenvalues : 0.2217E+01 eV + | Change of total energy : 0.5499E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.118 s 120.079 s + | Charge density update : 43.490 s 43.492 s + | Density mixing & preconditioning : 7.911 s 7.863 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.765 s 8.766 s + | Integration : 25.594 s 25.595 s + | Solution of K.-S. eqns. : 34.218 s 34.222 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240614, Time : 080137.360 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006141601 + | Charge integration error : 0.0006141601 + | Normalization factor for density and gradient : 0.9999999581 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.151438E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148185E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.151623E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00150649 eV/Angstrom + | Dipole correction potential jump : -0.16118295 eV + Time summed over all CPUs for potential: real work 4145.309 s, elapsed 4433.062 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24843712 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.856 s, elapsed 13075.526 s + | Time get_set_full_local_matrix_scalapack: 2.017515 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.592 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97554263 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00074600 eV (relative to internal zero) + | Occupation number: 1.99963516 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290925 eV (relative to internal zero) + | Occupation number: 0.70958353 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02783675 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.80564496 Ha -13298279.95063388 eV + | XC energy correction : -34227.79249510 Ha -931385.62217042 eV + | XC potential correction : 44477.66767451 Ha 1210298.91675443 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.17802375 Ha 25855.65954783 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017190 Ha -0.00467754 eV + | --------------------------- + | Total energy : -839808.62758469 Ha -22852355.47162431 eV + | Total energy, T -> 0 : -839808.62775659 Ha -22852355.47630186 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62792848 Ha -22852355.48097940 eV + + Derived energy quantities: + | Kinetic energy : 852308.98003965 Ha 23192507.36866180 eV + | Electrostatic energy : -1657889.81512924 Ha -45113477.21811569 eV + | Energy correction for multipole + | error in Hartree potential : -0.08278649 Ha -2.25273490 eV + | Sum of eigenvalues per atom : -26229.34901506 eV + | Total energy (T->0) per atom : -45073.67944044 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944966 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.419 s + | Time get_set_full_local_matrix_scalapack: 1.752259 s + Time summed over all CPUs for getting density from density matrix: real work 18123.115 s, elapsed 19796.036 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5955E-02 + | Change of sum of eigenvalues : 0.1202E+02 eV + | Change of total energy : 0.4887E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.218 s 120.179 s + | Charge density update : 43.404 s 43.406 s + | Density mixing & preconditioning : 7.913 s 7.864 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.766 s 8.766 s + | Integration : 25.640 s 25.642 s + | Solution of K.-S. eqns. : 34.357 s 34.361 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240614, Time : 080337.585 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002154939 + | Charge integration error : 0.0002154939 + | Normalization factor for density and gradient : 0.9999999853 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.371304E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148219E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.371484E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00150192 eV/Angstrom + | Dipole correction potential jump : -0.16069461 eV + Time summed over all CPUs for potential: real work 4144.883 s, elapsed 4431.930 s + | RMS charge density error from multipole expansion : 0.425575E-01 + | Average real-space part of the electrostatic potential : -0.24844001 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.723 s, elapsed 13062.742 s + | Time get_set_full_local_matrix_scalapack: 2.016122 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.670 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97557597 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00055233 eV (relative to internal zero) + | Occupation number: 1.99958787 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97291625 eV (relative to internal zero) + | Occupation number: 0.70681176 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02763608 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.80197850 Ha -13298279.85086440 eV + | XC energy correction : -34227.79386428 Ha -931385.65942765 eV + | XC potential correction : 44477.66937396 Ha 1210298.96299869 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.17403156 Ha 25855.55091478 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017186 Ha -0.00467647 eV + | --------------------------- + | Total energy : -839808.62758015 Ha -22852355.47150085 eV + | Total energy, T -> 0 : -839808.62775201 Ha -22852355.47617732 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62792387 Ha -22852355.48085378 eV + + Derived energy quantities: + | Kinetic energy : 852309.04709205 Ha 23192509.19325039 eV + | Electrostatic energy : -1657889.88080792 Ha -45113479.00532360 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279134 Ha -2.25286686 eV + | Sum of eigenvalues per atom : -26229.34881827 eV + | Total energy (T->0) per atom : -45073.67944019 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944942 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.400 s + | Time get_set_full_local_matrix_scalapack: 1.786332 s + Time summed over all CPUs for getting density from density matrix: real work 18122.868 s, elapsed 19799.719 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5413E-02 + | Change of sum of eigenvalues : 0.9977E-01 eV + | Change of total energy : 0.1235E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.230 s 120.198 s + | Charge density update : 43.424 s 43.426 s + | Density mixing & preconditioning : 7.905 s 7.863 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.764 s 8.764 s + | Integration : 25.615 s 25.616 s + | Solution of K.-S. eqns. : 34.381 s 34.386 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240614, Time : 080537.833 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004207525 + | Charge integration error : 0.0004207525 + | Normalization factor for density and gradient : 0.9999999713 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.880547E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148260E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.880646E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00151172 eV/Angstrom + | Dipole correction potential jump : -0.16174269 eV + Time summed over all CPUs for potential: real work 4144.356 s, elapsed 4437.960 s + | RMS charge density error from multipole expansion : 0.425593E-01 + | Average real-space part of the electrostatic potential : -0.24844825 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11798.509 s, elapsed 13070.423 s + | Time get_set_full_local_matrix_scalapack: 2.015252 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.708 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97525840 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00028792 eV (relative to internal zero) + | Occupation number: 1.99959943 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97266763 eV (relative to internal zero) + | Occupation number: 0.71407442 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02762029 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.63450697 Ha -13298275.29373208 eV + | XC energy correction : -34227.79377300 Ha -931385.65694386 eV + | XC potential correction : 44477.66910867 Ha 1210298.95577977 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.00673246 Ha 25850.99847444 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017167 Ha -0.00467149 eV + | --------------------------- + | Total energy : -839808.62758174 Ha -22852355.47154400 eV + | Total energy, T -> 0 : -839808.62775341 Ha -22852355.47621549 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62792509 Ha -22852355.48088698 eV + + Derived energy quantities: + | Kinetic energy : 852309.10629706 Ha 23192510.80430060 eV + | Electrostatic energy : -1657889.94010579 Ha -45113480.61890074 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279905 Ha -2.25307665 eV + | Sum of eigenvalues per atom : -26229.33982985 eV + | Total energy (T->0) per atom : -45073.67944027 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944948 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.434 s + | Time get_set_full_local_matrix_scalapack: 1.712245 s + Time summed over all CPUs for getting density from density matrix: real work 18126.987 s, elapsed 19801.966 s + Integration grid: deviation in total charge ( - N_e) = 3.146852E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4700E-02 + | Change of sum of eigenvalues : 0.4557E+01 eV + | Change of total energy : -0.4315E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.241 s 120.208 s + | Charge density update : 43.391 s 43.394 s + | Density mixing & preconditioning : 7.904 s 7.857 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.775 s 8.776 s + | Integration : 25.630 s 25.632 s + | Solution of K.-S. eqns. : 34.403 s 34.408 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240614, Time : 080738.088 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0013133032 + | Charge integration error : 0.0013133032 + | Normalization factor for density and gradient : 0.9999999104 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.233051E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148341E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.232901E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146788 eV/Angstrom + | Dipole correction potential jump : -0.15705201 eV + Time summed over all CPUs for potential: real work 4145.120 s, elapsed 4431.284 s + | RMS charge density error from multipole expansion : 0.425617E-01 + | Average real-space part of the electrostatic potential : -0.24846385 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.142 s, elapsed 13085.480 s + | Time get_set_full_local_matrix_scalapack: 2.001794 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.534 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589491 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00043200 eV (relative to internal zero) + | Occupation number: 1.99947967 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97315027 eV (relative to internal zero) + | Occupation number: 0.69790465 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02728173 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02728364 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.91219829 Ha -13298282.85009735 eV + | XC energy correction : -34227.79698825 Ha -931385.74443508 eV + | XC potential correction : 44477.67298330 Ha 1210299.06121386 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.28376946 Ha 25858.53703495 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017205 Ha -0.00468180 eV + | --------------------------- + | Total energy : -839808.62757666 Ha -22852355.47140589 eV + | Total energy, T -> 0 : -839808.62774872 Ha -22852355.47608769 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62792077 Ha -22852355.48076949 eV + + Derived energy quantities: + | Kinetic energy : 852309.30552640 Ha 23192516.22560694 eV + | Electrostatic energy : -1657890.13611482 Ha -45113485.95257775 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281147 Ha -2.25341478 eV + | Sum of eigenvalues per atom : -26229.35473392 eV + | Total energy (T->0) per atom : -45073.67944002 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944925 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.432 s + | Time get_set_full_local_matrix_scalapack: 1.731302 s + Time summed over all CPUs for getting density from density matrix: real work 18123.345 s, elapsed 19808.251 s + Integration grid: deviation in total charge ( - N_e) = 3.092282E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4648E-02 + | Change of sum of eigenvalues : -0.7556E+01 eV + | Change of total energy : 0.1381E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.197 s 120.163 s + | Charge density update : 43.421 s 43.423 s + | Density mixing & preconditioning : 7.903 s 7.860 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.765 s 8.766 s + | Integration : 25.660 s 25.661 s + | Solution of K.-S. eqns. : 34.290 s 34.299 s + | Total energy evaluation : 0.005 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240614, Time : 080938.301 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008274159 + | Charge integration error : 0.0008274159 + | Normalization factor for density and gradient : 0.9999999436 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.339417E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148356E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.339146E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147199 eV/Angstrom + | Dipole correction potential jump : -0.15749157 eV + Time summed over all CPUs for potential: real work 4145.044 s, elapsed 4431.758 s + | RMS charge density error from multipole expansion : 0.425618E-01 + | Average real-space part of the electrostatic potential : -0.24847336 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11797.787 s, elapsed 13084.278 s + | Time get_set_full_local_matrix_scalapack: 2.022702 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.924 s + Finished solving standard eigenproblem + | Time : 21.570 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97595880 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00065853 eV (relative to internal zero) + | Occupation number: 1.99952250 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97322191 eV (relative to internal zero) + | Occupation number: 0.69871551 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02743662 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.96262751 Ha -13298284.22234630 eV + | XC energy correction : -34227.79808901 Ha -931385.77438853 eV + | XC potential correction : 44477.67425344 Ha 1210299.09577602 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.33403187 Ha 25859.90474471 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017206 Ha -0.00468201 eV + | --------------------------- + | Total energy : -839808.62757411 Ha -22852355.47133637 eV + | Total energy, T -> 0 : -839808.62774617 Ha -22852355.47601838 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791823 Ha -22852355.48070039 eV + + Derived energy quantities: + | Kinetic energy : 852309.41178984 Ha 23192519.11718225 eV + | Electrostatic energy : -1657890.24127494 Ha -45113488.81413010 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281479 Ha -2.25350503 eV + | Sum of eigenvalues per atom : -26229.35744053 eV + | Total energy (T->0) per atom : -45073.67943988 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944911 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.469 s + | Time get_set_full_local_matrix_scalapack: 1.714398 s + Time summed over all CPUs for getting density from density matrix: real work 18123.795 s, elapsed 19788.516 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3579E-02 + | Change of sum of eigenvalues : -0.1372E+01 eV + | Change of total energy : 0.6951E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.202 s 120.168 s + | Charge density update : 43.403 s 43.405 s + | Density mixing & preconditioning : 7.907 s 7.861 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.786 s 8.786 s + | Integration : 25.657 s 25.658 s + | Solution of K.-S. eqns. : 34.310 s 34.316 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240614, Time : 081138.519 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003369683 + | Charge integration error : 0.0003369683 + | Normalization factor for density and gradient : 0.9999999770 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.325983E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148358E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.325228E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144391 eV/Angstrom + | Dipole correction potential jump : -0.15448789 eV + Time summed over all CPUs for potential: real work 4145.285 s, elapsed 4431.617 s + | RMS charge density error from multipole expansion : 0.425616E-01 + | Average real-space part of the electrostatic potential : -0.24847856 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11798.480 s, elapsed 13075.343 s + | Time get_set_full_local_matrix_scalapack: 1.999730 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.967 s + Finished solving standard eigenproblem + | Time : 21.509 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97604113 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00067285 eV (relative to internal zero) + | Occupation number: 1.99950501 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97320137 eV (relative to internal zero) + | Occupation number: 0.68797657 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02747148 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02749025 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.94694896 Ha -13298283.79571137 eV + | XC energy correction : -34227.79873177 Ha -931385.79187877 eV + | XC potential correction : 44477.67500624 Ha 1210299.11626088 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.31824104 Ha 25859.47505432 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017230 Ha -0.00468855 eV + | --------------------------- + | Total energy : -839808.62757634 Ha -22852355.47139721 eV + | Total energy, T -> 0 : -839808.62774865 Ha -22852355.47608576 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62792095 Ha -22852355.48077431 eV + + Derived energy quantities: + | Kinetic energy : 852309.48097736 Ha 23192520.99987045 eV + | Electrostatic energy : -1657890.30982194 Ha -45113490.67938888 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281739 Ha -2.25357574 eV + | Sum of eigenvalues per atom : -26229.35659904 eV + | Total energy (T->0) per atom : -45073.67944001 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944926 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.380 s + | Time get_set_full_local_matrix_scalapack: 1.805362 s + Time summed over all CPUs for getting density from density matrix: real work 18130.179 s, elapsed 19831.331 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2618E-02 + | Change of sum of eigenvalues : 0.4266E+00 eV + | Change of total energy : -0.6083E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.193 s 120.157 s + | Charge density update : 43.485 s 43.487 s + | Density mixing & preconditioning : 7.904 s 7.859 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.764 s 8.765 s + | Integration : 25.640 s 25.641 s + | Solution of K.-S. eqns. : 34.259 s 34.265 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240614, Time : 081338.723 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0010141490 + | Charge integration error : 0.0010141490 + | Normalization factor for density and gradient : 0.9999999308 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.184682E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148385E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.184809E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148212 eV/Angstrom + | Dipole correction potential jump : -0.15857559 eV + Time summed over all CPUs for potential: real work 4145.028 s, elapsed 4430.379 s + | RMS charge density error from multipole expansion : 0.425630E-01 + | Average real-space part of the electrostatic potential : -0.24849890 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11798.189 s, elapsed 13063.495 s + | Time get_set_full_local_matrix_scalapack: 2.004112 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.934 s + Finished solving standard eigenproblem + | Time : 21.604 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563446 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00048261 eV (relative to internal zero) + | Occupation number: 1.99955869 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97300794 eV (relative to internal zero) + | Occupation number: 0.71030559 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02747467 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02747588 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.80775913 Ha -13298280.00816320 eV + | XC energy correction : -34227.80065413 Ha -931385.84418890 eV + | XC potential correction : 44477.67719707 Ha 1210299.17587647 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.17878358 Ha 25855.68022372 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017164 Ha -0.00467062 eV + | --------------------------- + | Total energy : -839808.62757550 Ha -22852355.47137420 eV + | Total energy, T -> 0 : -839808.62774714 Ha -22852355.47604481 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791878 Ha -22852355.48071543 eV + + Derived energy quantities: + | Kinetic energy : 852309.70000570 Ha 23192526.95993478 eV + | Electrostatic energy : -1657890.52692707 Ha -45113496.58712008 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283025 Ha -2.25392584 eV + | Sum of eigenvalues per atom : -26229.34912853 eV + | Total energy (T->0) per atom : -45073.67943993 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944914 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.387 s + | Time get_set_full_local_matrix_scalapack: 1.787428 s + Time summed over all CPUs for getting density from density matrix: real work 18123.360 s, elapsed 19762.277 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3072E-02 + | Change of sum of eigenvalues : 0.3788E+01 eV + | Change of total energy : 0.2301E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.104 s 120.069 s + | Charge density update : 43.343 s 43.346 s + | Density mixing & preconditioning : 7.906 s 7.864 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.760 s 8.761 s + | Integration : 25.616 s 25.618 s + | Solution of K.-S. eqns. : 34.335 s 34.340 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240614, Time : 081538.838 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003809945 + | Charge integration error : 0.0003809945 + | Normalization factor for density and gradient : 0.9999999740 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.198630E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148404E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.198580E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146070 eV/Angstrom + | Dipole correction potential jump : -0.15628432 eV + Time summed over all CPUs for potential: real work 4144.873 s, elapsed 4432.726 s + | RMS charge density error from multipole expansion : 0.425636E-01 + | Average real-space part of the electrostatic potential : -0.24850591 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.487 s, elapsed 13079.930 s + | Time get_set_full_local_matrix_scalapack: 2.016863 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.951 s + Finished solving standard eigenproblem + | Time : 21.547 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542912 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00036079 eV (relative to internal zero) + | Occupation number: 1.99957791 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97269497 eV (relative to internal zero) + | Occupation number: 0.69900252 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02766582 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02766960 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.62655723 Ha -13298275.07740879 eV + | XC energy correction : -34227.80243945 Ha -931385.89276995 eV + | XC potential correction : 44477.67940468 Ha 1210299.23594851 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 949.99716261 Ha 25850.73806569 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017193 Ha -0.00467835 eV + | --------------------------- + | Total energy : -839808.62757229 Ha -22852355.47128681 eV + | Total energy, T -> 0 : -839808.62774421 Ha -22852355.47596516 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791614 Ha -22852355.48064351 eV + + Derived energy quantities: + | Kinetic energy : 852309.80279655 Ha 23192529.75701607 eV + | Electrostatic energy : -1657890.62792938 Ha -45113499.33553292 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283598 Ha -2.25408169 eV + | Sum of eigenvalues per atom : -26229.33940317 eV + | Total energy (T->0) per atom : -45073.67943977 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944900 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.385 s + | Time get_set_full_local_matrix_scalapack: 1.745616 s + Time summed over all CPUs for getting density from density matrix: real work 18127.576 s, elapsed 19833.074 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2121E-02 + | Change of sum of eigenvalues : 0.4931E+01 eV + | Change of total energy : 0.8739E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.196 s 120.164 s + | Charge density update : 43.435 s 43.438 s + | Density mixing & preconditioning : 7.903 s 7.861 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.765 s 8.766 s + | Integration : 25.648 s 25.650 s + | Solution of K.-S. eqns. : 34.304 s 34.309 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240614, Time : 081739.048 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001460833 + | Charge integration error : 0.0001460833 + | Normalization factor for density and gradient : 0.9999999900 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.714912E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148429E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.715117E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145876 eV/Angstrom + | Dipole correction potential jump : -0.15607602 eV + Time summed over all CPUs for potential: real work 4144.591 s, elapsed 4431.939 s + | RMS charge density error from multipole expansion : 0.425640E-01 + | Average real-space part of the electrostatic potential : -0.24850546 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.866 s, elapsed 13079.503 s + | Time get_set_full_local_matrix_scalapack: 2.005704 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.947 s + Finished solving standard eigenproblem + | Time : 21.923 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97558827 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00038487 eV (relative to internal zero) + | Occupation number: 1.99954642 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97286810 eV (relative to internal zero) + | Occupation number: 0.70046704 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02751677 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71449775 Ha -13298277.47039191 eV + | XC energy correction : -34227.80316505 Ha -931385.91251452 eV + | XC potential correction : 44477.68032342 Ha 1210299.26094871 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08490996 Ha 25853.12579249 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017191 Ha -0.00467787 eV + | --------------------------- + | Total energy : -839808.62757231 Ha -22852355.47128750 eV + | Total energy, T -> 0 : -839808.62774422 Ha -22852355.47596537 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791613 Ha -22852355.48064324 eV + + Derived energy quantities: + | Kinetic energy : 852309.82938726 Ha 23192530.48058622 eV + | Electrostatic energy : -1657890.65379452 Ha -45113500.03935920 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283570 Ha -2.25407402 eV + | Sum of eigenvalues per atom : -26229.34412306 eV + | Total energy (T->0) per atom : -45073.67943977 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944900 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.414 s + | Time get_set_full_local_matrix_scalapack: 1.774890 s + Time summed over all CPUs for getting density from density matrix: real work 18122.337 s, elapsed 19761.702 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1075E-02 + | Change of sum of eigenvalues : -0.2393E+01 eV + | Change of total energy : -0.6906E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.524 s 120.497 s + | Charge density update : 43.369 s 43.371 s + | Density mixing & preconditioning : 7.919 s 7.876 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.763 s 8.764 s + | Integration : 25.648 s 25.649 s + | Solution of K.-S. eqns. : 34.679 s 34.686 s + | Total energy evaluation : 0.010 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240614, Time : 081939.595 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000326463 + | Charge integration error : 0.0000326463 + | Normalization factor for density and gradient : 0.9999999978 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.390777E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148438E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.390706E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145097 eV/Angstrom + | Dipole correction potential jump : -0.15524308 eV + Time summed over all CPUs for potential: real work 4144.813 s, elapsed 4430.246 s + | RMS charge density error from multipole expansion : 0.425637E-01 + | Average real-space part of the electrostatic potential : -0.24850314 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.465 s, elapsed 13079.422 s + | Time get_set_full_local_matrix_scalapack: 2.009045 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.909 s + Finished solving standard eigenproblem + | Time : 21.545 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97567253 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00044899 eV (relative to internal zero) + | Occupation number: 1.99954154 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97291553 eV (relative to internal zero) + | Occupation number: 0.69661162 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02753346 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.74010713 Ha -13298278.16725880 eV + | XC energy correction : -34227.80370581 Ha -931385.92722920 eV + | XC potential correction : 44477.68104169 Ha 1210299.28049390 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.11034209 Ha 25853.81783606 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017203 Ha -0.00468114 eV + | --------------------------- + | Total energy : -839808.62757205 Ha -22852355.47128031 eV + | Total energy, T -> 0 : -839808.62774408 Ha -22852355.47596144 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791611 Ha -22852355.48064258 eV + + Derived energy quantities: + | Kinetic energy : 852309.84080711 Ha 23192530.79133616 eV + | Electrostatic energy : -1657890.66467336 Ha -45113500.33538728 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283292 Ha -2.25399855 eV + | Sum of eigenvalues per atom : -26229.34549755 eV + | Total energy (T->0) per atom : -45073.67943977 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944900 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.388 s + | Time get_set_full_local_matrix_scalapack: 1.814254 s + Time summed over all CPUs for getting density from density matrix: real work 18126.904 s, elapsed 19844.165 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9255E-03 + | Change of sum of eigenvalues : -0.6969E+00 eV + | Change of total energy : 0.7191E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.289 s 120.258 s + | Charge density update : 43.528 s 43.531 s + | Density mixing & preconditioning : 7.918 s 7.876 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.772 s 8.773 s + | Integration : 25.650 s 25.651 s + | Solution of K.-S. eqns. : 34.276 s 34.280 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240614, Time : 082139.898 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999454142 + | Charge integration error : -0.0000545858 + | Normalization factor for density and gradient : 1.0000000037 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.421165E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148444E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.421217E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145085 eV/Angstrom + | Dipole correction potential jump : -0.15523041 eV + Time summed over all CPUs for potential: real work 4145.229 s, elapsed 4435.614 s + | RMS charge density error from multipole expansion : 0.425635E-01 + | Average real-space part of the electrostatic potential : -0.24850063 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.678 s, elapsed 13073.697 s + | Time get_set_full_local_matrix_scalapack: 2.003675 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.939 s + Finished solving standard eigenproblem + | Time : 21.585 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97562744 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00045744 eV (relative to internal zero) + | Occupation number: 1.99955440 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97286165 eV (relative to internal zero) + | Occupation number: 0.69569163 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02759579 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02759672 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70904524 Ha -13298277.32202168 eV + | XC energy correction : -34227.80391829 Ha -931385.93301126 eV + | XC potential correction : 44477.68134326 Ha 1210299.28869998 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07919127 Ha 25852.97017916 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017205 Ha -0.00468161 eV + | --------------------------- + | Total energy : -839808.62757189 Ha -22852355.47127608 eV + | Total energy, T -> 0 : -839808.62774394 Ha -22852355.47595770 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791599 Ha -22852355.48063931 eV + + Derived energy quantities: + | Kinetic energy : 852309.84143426 Ha 23192530.80840171 eV + | Electrostatic energy : -1657890.66508786 Ha -45113500.34666653 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283013 Ha -2.25392253 eV + | Sum of eigenvalues per atom : -26229.34383042 eV + | Total energy (T->0) per atom : -45073.67943976 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944899 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.452 s + | Time get_set_full_local_matrix_scalapack: 1.732120 s + Time summed over all CPUs for getting density from density matrix: real work 18130.371 s, elapsed 19802.537 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8370E-03 + | Change of sum of eigenvalues : 0.8452E+00 eV + | Change of total energy : 0.4226E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.225 s 120.195 s + | Charge density update : 43.429 s 43.431 s + | Density mixing & preconditioning : 7.910 s 7.869 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.784 s 8.785 s + | Integration : 25.637 s 25.638 s + | Solution of K.-S. eqns. : 34.323 s 34.329 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240614, Time : 082340.142 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999498452 + | Charge integration error : -0.0000501548 + | Normalization factor for density and gradient : 1.0000000034 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.548985E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148448E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.548771E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144760 eV/Angstrom + | Dipole correction potential jump : -0.15488215 eV + Time summed over all CPUs for potential: real work 4145.744 s, elapsed 4431.918 s + | RMS charge density error from multipole expansion : 0.425632E-01 + | Average real-space part of the electrostatic potential : -0.24849833 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.641 s, elapsed 13065.796 s + | Time get_set_full_local_matrix_scalapack: 2.022462 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.559 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97565900 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00048620 eV (relative to internal zero) + | Occupation number: 1.99955374 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97287444 eV (relative to internal zero) + | Occupation number: 0.69373139 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761176 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761793 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71660729 Ha -13298277.52779547 eV + | XC energy correction : -34227.80401013 Ha -931385.93551016 eV + | XC potential correction : 44477.68148727 Ha 1210299.29261872 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08670108 Ha 25853.17453136 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017208 Ha -0.00468245 eV + | --------------------------- + | Total energy : -839808.62757196 Ha -22852355.47127782 eV + | Total energy, T -> 0 : -839808.62774403 Ha -22852355.47596028 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791611 Ha -22852355.48064273 eV + + Derived energy quantities: + | Kinetic energy : 852309.84125326 Ha 23192530.80347632 eV + | Electrostatic energy : -1657890.66481509 Ha -45113500.33924398 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282731 Ha -2.25384567 eV + | Sum of eigenvalues per atom : -26229.34423628 eV + | Total energy (T->0) per atom : -45073.67943976 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944900 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.424 s + | Time get_set_full_local_matrix_scalapack: 1.715294 s + Time summed over all CPUs for getting density from density matrix: real work 18133.581 s, elapsed 19807.462 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6171E-03 + | Change of sum of eigenvalues : -0.2058E+00 eV + | Change of total energy : -0.1742E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.129 s 120.096 s + | Charge density update : 43.394 s 43.397 s + | Density mixing & preconditioning : 7.912 s 7.866 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 25.621 s 25.622 s + | Solution of K.-S. eqns. : 34.286 s 34.290 s + | Total energy evaluation : 0.004 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240614, Time : 082540.290 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000126201 + | Charge integration error : 0.0000126201 + | Normalization factor for density and gradient : 0.9999999991 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.139785E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148452E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.139812E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145095 eV/Angstrom + | Dipole correction potential jump : -0.15524053 eV + Time summed over all CPUs for potential: real work 4145.871 s, elapsed 4434.057 s + | RMS charge density error from multipole expansion : 0.425632E-01 + | Average real-space part of the electrostatic potential : -0.24849810 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11799.832 s, elapsed 13062.230 s + | Time get_set_full_local_matrix_scalapack: 2.005219 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.566 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563129 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049375 eV (relative to internal zero) + | Occupation number: 1.99956204 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97285856 eV (relative to internal zero) + | Occupation number: 0.69496795 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02763519 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70577604 Ha -13298277.23306206 eV + | XC energy correction : -34227.80407044 Ha -931385.93715130 eV + | XC potential correction : 44477.68156519 Ha 1210299.29473903 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07585232 Ha 25852.87932152 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017204 Ha -0.00468132 eV + | --------------------------- + | Total energy : -839808.62757186 Ha -22852355.47127509 eV + | Total energy, T -> 0 : -839808.62774389 Ha -22852355.47595641 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791593 Ha -22852355.48063774 eV + + Derived energy quantities: + | Kinetic energy : 852309.84713545 Ha 23192530.96353886 eV + | Electrostatic energy : -1657890.67063687 Ha -45113500.49766265 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282673 Ha -2.25383002 eV + | Sum of eigenvalues per atom : -26229.34365495 eV + | Total energy (T->0) per atom : -45073.67943976 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944899 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.380 s + | Time get_set_full_local_matrix_scalapack: 1.806557 s + Time summed over all CPUs for getting density from density matrix: real work 18130.560 s, elapsed 19793.653 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6918E-03 + | Change of sum of eigenvalues : 0.2947E+00 eV + | Change of total energy : 0.2731E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.139 s 120.101 s + | Charge density update : 43.415 s 43.418 s + | Density mixing & preconditioning : 7.914 s 7.866 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.767 s 8.768 s + | Integration : 25.614 s 25.616 s + | Solution of K.-S. eqns. : 34.284 s 34.290 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240614, Time : 082740.442 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000079686 + | Charge integration error : 0.0000079686 + | Normalization factor for density and gradient : 0.9999999995 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.460601E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148457E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.460701E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145129 eV/Angstrom + | Dipole correction potential jump : -0.15527758 eV + Time summed over all CPUs for potential: real work 4145.104 s, elapsed 4433.881 s + | RMS charge density error from multipole expansion : 0.425632E-01 + | Average real-space part of the electrostatic potential : -0.24849712 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.767 s, elapsed 13079.318 s + | Time get_set_full_local_matrix_scalapack: 2.028552 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.950 s + Finished solving standard eigenproblem + | Time : 21.614 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97570354 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052623 eV (relative to internal zero) + | Occupation number: 1.99955266 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97293717 eV (relative to internal zero) + | Occupation number: 0.69563135 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02758906 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02759002 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.74865212 Ha -13298278.39977978 eV + | XC energy correction : -34227.80412742 Ha -931385.93870202 eV + | XC potential correction : 44477.68164614 Ha 1210299.29694183 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.11870441 Ha 25854.04538628 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017202 Ha -0.00468084 eV + | --------------------------- + | Total energy : -839808.62757189 Ha -22852355.47127597 eV + | Total energy, T -> 0 : -839808.62774391 Ha -22852355.47595681 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791592 Ha -22852355.48063765 eV + + Derived energy quantities: + | Kinetic energy : 852309.84883033 Ha 23192531.00965896 eV + | Electrostatic energy : -1657890.67227479 Ha -45113500.54223291 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282568 Ha -2.25380134 eV + | Sum of eigenvalues per atom : -26229.34595617 eV + | Total energy (T->0) per atom : -45073.67943976 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944899 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.412 s + | Time get_set_full_local_matrix_scalapack: 1.744337 s + Time summed over all CPUs for getting density from density matrix: real work 18135.271 s, elapsed 19814.722 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4499E-03 + | Change of sum of eigenvalues : -0.1167E+01 eV + | Change of total energy : -0.8775E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.296 s 120.259 s + | Charge density update : 43.430 s 43.432 s + | Density mixing & preconditioning : 7.910 s 7.863 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.767 s 8.768 s + | Integration : 25.648 s 25.649 s + | Solution of K.-S. eqns. : 34.401 s 34.405 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240614, Time : 082940.755 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999688347 + | Charge integration error : -0.0000311653 + | Normalization factor for density and gradient : 1.0000000021 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.254868E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148458E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.255032E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145373 eV/Angstrom + | Dipole correction potential jump : -0.15553821 eV + Time summed over all CPUs for potential: real work 4145.163 s, elapsed 4436.635 s + | RMS charge density error from multipole expansion : 0.425629E-01 + | Average real-space part of the electrostatic potential : -0.24849545 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.127 s, elapsed 13077.990 s + | Time get_set_full_local_matrix_scalapack: 2.016676 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.693 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566317 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052024 eV (relative to internal zero) + | Occupation number: 1.99956078 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290402 eV (relative to internal zero) + | Occupation number: 0.69638644 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761622 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761974 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72750984 Ha -13298277.82446889 eV + | XC energy correction : -34227.80425752 Ha -931385.94224225 eV + | XC potential correction : 44477.68183556 Ha 1210299.30209603 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09750293 Ha 25853.46846482 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017202 Ha -0.00468077 eV + | --------------------------- + | Total energy : -839808.62757176 Ha -22852355.47127255 eV + | Total energy, T -> 0 : -839808.62774378 Ha -22852355.47595332 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791579 Ha -22852355.48063409 eV + + Derived energy quantities: + | Kinetic energy : 852309.85103034 Ha 23192531.06952420 eV + | Electrostatic energy : -1657890.67434457 Ha -45113500.59855451 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282415 Ha -2.25375975 eV + | Sum of eigenvalues per atom : -26229.34482144 eV + | Total energy (T->0) per atom : -45073.67943975 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944898 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.394 s + | Time get_set_full_local_matrix_scalapack: 1.781338 s + Time summed over all CPUs for getting density from density matrix: real work 18133.340 s, elapsed 19769.301 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4260E-03 + | Change of sum of eigenvalues : 0.5753E+00 eV + | Change of total energy : 0.3418E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.228 s 120.190 s + | Charge density update : 43.357 s 43.359 s + | Density mixing & preconditioning : 7.917 s 7.867 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.773 s 8.773 s + | Integration : 25.645 s 25.646 s + | Solution of K.-S. eqns. : 34.396 s 34.403 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240614, Time : 083140.993 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999945267 + | Charge integration error : -0.0000054733 + | Normalization factor for density and gradient : 1.0000000004 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.305134E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148461E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.305142E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145518 eV/Angstrom + | Dipole correction potential jump : -0.15569356 eV + Time summed over all CPUs for potential: real work 4145.153 s, elapsed 4435.885 s + | RMS charge density error from multipole expansion : 0.425627E-01 + | Average real-space part of the electrostatic potential : -0.24849465 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.185 s, elapsed 13066.289 s + | Time get_set_full_local_matrix_scalapack: 2.023150 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.922 s + Finished solving standard eigenproblem + | Time : 21.666 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97564131 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00050409 eV (relative to internal zero) + | Occupation number: 1.99956211 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97288680 eV (relative to internal zero) + | Occupation number: 0.69687201 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761729 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761890 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71572292 Ha -13298277.50373071 eV + | XC energy correction : -34227.80439289 Ha -931385.94592577 eV + | XC potential correction : 44477.68201893 Ha 1210299.30708593 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08566806 Ha 25853.14642151 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468051 eV + | --------------------------- + | Total energy : -839808.62757172 Ha -22852355.47127130 eV + | Total energy, T -> 0 : -839808.62774372 Ha -22852355.47595181 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791573 Ha -22852355.48063233 eV + + Derived energy quantities: + | Kinetic energy : 852309.85664472 Ha 23192531.22229927 eV + | Electrostatic energy : -1657890.67982354 Ha -45113500.74764480 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282365 Ha -2.25374627 eV + | Sum of eigenvalues per atom : -26229.34418882 eV + | Total energy (T->0) per atom : -45073.67943975 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944898 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.431 s + | Time get_set_full_local_matrix_scalapack: 1.749037 s + Time summed over all CPUs for getting density from density matrix: real work 18136.561 s, elapsed 19854.349 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2947E-03 + | Change of sum of eigenvalues : 0.3207E+00 eV + | Change of total energy : 0.1248E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.457 s 120.427 s + | Charge density update : 43.558 s 43.560 s + | Density mixing & preconditioning : 7.919 s 7.876 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 8.789 s 8.789 s + | Integration : 25.622 s 25.623 s + | Solution of K.-S. eqns. : 34.422 s 34.427 s + | Total energy evaluation : 0.008 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240614, Time : 083341.474 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999672393 + | Charge integration error : -0.0000327607 + | Normalization factor for density and gradient : 1.0000000022 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.244157E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148464E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.244834E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146220 eV/Angstrom + | Dipole correction potential jump : -0.15644438 eV + Time summed over all CPUs for potential: real work 4146.308 s, elapsed 4433.802 s + | RMS charge density error from multipole expansion : 0.425622E-01 + | Average real-space part of the electrostatic potential : -0.24849240 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.505 s, elapsed 13079.584 s + | Time get_set_full_local_matrix_scalapack: 2.003950 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.579 s + Finished back-transformation of eigenvectors + | Time : 3.120 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563609 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049307 eV (relative to internal zero) + | Occupation number: 1.99956076 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290876 eV (relative to internal zero) + | Occupation number: 0.69971671 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02758431 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02758513 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72616794 Ha -13298277.78795402 eV + | XC energy correction : -34227.80462723 Ha -931385.95230253 eV + | XC potential correction : 44477.68234765 Ha 1210299.31603079 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09601858 Ha 25853.42807342 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017193 Ha -0.00467855 eV + | --------------------------- + | Total energy : -839808.62757184 Ha -22852355.47127460 eV + | Total energy, T -> 0 : -839808.62774377 Ha -22852355.47595315 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791571 Ha -22852355.48063170 eV + + Derived energy quantities: + | Kinetic energy : 852309.86507192 Ha 23192531.45161505 eV + | Electrostatic energy : -1657890.68801652 Ha -45113500.97058713 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282196 Ha -2.25370011 eV + | Sum of eigenvalues per atom : -26229.34474942 eV + | Total energy (T->0) per atom : -45073.67943975 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944898 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.451 s + | Time get_set_full_local_matrix_scalapack: 1.712059 s + Time summed over all CPUs for getting density from density matrix: real work 18136.581 s, elapsed 19815.368 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2507E-03 + | Change of sum of eigenvalues : -0.2842E+00 eV + | Change of total energy : -0.3301E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.279 s 120.251 s + | Charge density update : 43.444 s 43.446 s + | Density mixing & preconditioning : 7.911 s 7.866 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.787 s 8.788 s + | Integration : 25.662 s 25.664 s + | Solution of K.-S. eqns. : 34.322 s 34.331 s + | Total energy evaluation : 0.007 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240614, Time : 083541.778 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000331791 + | Charge integration error : 0.0000331791 + | Normalization factor for density and gradient : 0.9999999977 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.319854E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148466E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.319970E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145731 eV/Angstrom + | Dipole correction potential jump : -0.15592142 eV + Time summed over all CPUs for potential: real work 4145.943 s, elapsed 4431.925 s + | RMS charge density error from multipole expansion : 0.425620E-01 + | Average real-space part of the electrostatic potential : -0.24849223 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.977 s, elapsed 13071.723 s + | Time get_set_full_local_matrix_scalapack: 2.010841 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.605 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97562961 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049594 eV (relative to internal zero) + | Occupation number: 1.99956294 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97287378 eV (relative to internal zero) + | Occupation number: 0.69673417 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02762216 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762419 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70685214 Ha -13298277.26234447 eV + | XC energy correction : -34227.80489541 Ha -931385.95959996 eV + | XC potential correction : 44477.68269378 Ha 1210299.32544939 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07662520 Ha 25852.90035278 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017200 Ha -0.00468047 eV + | --------------------------- + | Total energy : -839808.62757147 Ha -22852355.47126453 eV + | Total energy, T -> 0 : -839808.62774347 Ha -22852355.47594500 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791548 Ha -22852355.48062548 eV + + Derived energy quantities: + | Kinetic energy : 852309.87865184 Ha 23192531.82114369 eV + | Electrostatic energy : -1657890.70132790 Ha -45113501.33280827 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282164 Ha -2.25369149 eV + | Sum of eigenvalues per atom : -26229.34371271 eV + | Total energy (T->0) per atom : -45073.67943973 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944897 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.507 s + | Time get_set_full_local_matrix_scalapack: 1.699911 s + Time summed over all CPUs for getting density from density matrix: real work 18134.433 s, elapsed 19862.915 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4650E-03 + | Change of sum of eigenvalues : 0.5256E+00 eV + | Change of total energy : 0.1007E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.383 s 120.351 s + | Charge density update : 43.569 s 43.571 s + | Density mixing & preconditioning : 7.912 s 7.867 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.774 s 8.775 s + | Integration : 25.634 s 25.635 s + | Solution of K.-S. eqns. : 34.352 s 34.355 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240614, Time : 083742.178 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999972392 + | Charge integration error : -0.0000027608 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.612709E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148467E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.612407E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145807 eV/Angstrom + | Dipole correction potential jump : -0.15600250 eV + Time summed over all CPUs for potential: real work 4145.775 s, elapsed 4430.787 s + | RMS charge density error from multipole expansion : 0.425618E-01 + | Average real-space part of the electrostatic potential : -0.24849151 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.341 s, elapsed 13078.025 s + | Time get_set_full_local_matrix_scalapack: 2.010475 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.947 s + Finished solving standard eigenproblem + | Time : 21.559 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97564547 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00050167 eV (relative to internal zero) + | Occupation number: 1.99956057 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97289146 eV (relative to internal zero) + | Occupation number: 0.69692359 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761021 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761260 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71705506 Ha -13298277.53998008 eV + | XC energy correction : -34227.80502265 Ha -931385.96306236 eV + | XC potential correction : 44477.68286622 Ha 1210299.33014173 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08678300 Ha 25853.17676060 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017200 Ha -0.00468041 eV + | --------------------------- + | Total energy : -839808.62757139 Ha -22852355.47126238 eV + | Total energy, T -> 0 : -839808.62774339 Ha -22852355.47594279 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791539 Ha -22852355.48062320 eV + + Derived energy quantities: + | Kinetic energy : 852309.88426013 Ha 23192531.97375299 eV + | Electrostatic energy : -1657890.70680887 Ha -45113501.48195301 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282098 Ha -2.25367350 eV + | Sum of eigenvalues per atom : -26229.34426032 eV + | Total energy (T->0) per atom : -45073.67943973 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944896 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.412 s + | Time get_set_full_local_matrix_scalapack: 1.769069 s + Time summed over all CPUs for getting density from density matrix: real work 18139.421 s, elapsed 19821.233 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1686E-03 + | Change of sum of eigenvalues : -0.2776E+00 eV + | Change of total energy : 0.2154E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.244 s 120.208 s + | Charge density update : 43.460 s 43.463 s + | Density mixing & preconditioning : 7.905 s 7.859 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 25.645 s 25.646 s + | Solution of K.-S. eqns. : 34.323 s 34.327 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240614, Time : 083942.433 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000188836 + | Charge integration error : 0.0000188836 + | Normalization factor for density and gradient : 0.9999999987 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.278240E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148470E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.277818E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145896 eV/Angstrom + | Dipole correction potential jump : -0.15609809 eV + Time summed over all CPUs for potential: real work 4145.163 s, elapsed 4433.808 s + | RMS charge density error from multipole expansion : 0.425615E-01 + | Average real-space part of the electrostatic potential : -0.24849136 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.287 s, elapsed 13079.072 s + | Time get_set_full_local_matrix_scalapack: 2.026102 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.966 s + Finished solving standard eigenproblem + | Time : 21.768 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563137 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049321 eV (relative to internal zero) + | Occupation number: 1.99956189 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97287819 eV (relative to internal zero) + | Occupation number: 0.69701098 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761502 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761695 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70900416 Ha -13298277.32090388 eV + | XC energy correction : -34227.80525892 Ha -931385.96949171 eV + | XC potential correction : 44477.68317131 Ha 1210299.33844363 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07866342 Ha 25852.95581567 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468051 eV + | --------------------------- + | Total energy : -839808.62757125 Ha -22852355.47125857 eV + | Total energy, T -> 0 : -839808.62774325 Ha -22852355.47593908 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791526 Ha -22852355.48061958 eV + + Derived energy quantities: + | Kinetic energy : 852309.89977553 Ha 23192532.39594843 eV + | Electrostatic energy : -1657890.72208786 Ha -45113501.89771529 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282077 Ha -2.25366782 eV + | Sum of eigenvalues per atom : -26229.34382821 eV + | Total energy (T->0) per atom : -45073.67943972 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944895 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.425 s + | Time get_set_full_local_matrix_scalapack: 1.768319 s + Time summed over all CPUs for getting density from density matrix: real work 18144.580 s, elapsed 19850.609 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1507E-03 + | Change of sum of eigenvalues : 0.2191E+00 eV + | Change of total energy : 0.3808E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.558 s 120.523 s + | Charge density update : 43.535 s 43.538 s + | Density mixing & preconditioning : 7.908 s 7.865 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.767 s 8.768 s + | Integration : 25.647 s 25.648 s + | Solution of K.-S. eqns. : 34.556 s 34.563 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240614, Time : 084143.006 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000181008 + | Charge integration error : 0.0000181008 + | Normalization factor for density and gradient : 0.9999999988 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.349223E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148473E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.349582E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145927 eV/Angstrom + | Dipole correction potential jump : -0.15613104 eV + Time summed over all CPUs for potential: real work 4145.983 s, elapsed 4434.210 s + | RMS charge density error from multipole expansion : 0.425613E-01 + | Average real-space part of the electrostatic potential : -0.24849115 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.415 s, elapsed 13075.883 s + | Time get_set_full_local_matrix_scalapack: 1.999716 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.693 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563352 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049218 eV (relative to internal zero) + | Occupation number: 1.99956115 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97288153 eV (relative to internal zero) + | Occupation number: 0.69713621 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761065 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761209 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70987595 Ha -13298277.34462643 eV + | XC energy correction : -34227.80544376 Ha -931385.97452138 eV + | XC potential correction : 44477.68340977 Ha 1210299.34493243 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07948166 Ha 25852.97808112 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468052 eV + | --------------------------- + | Total energy : -839808.62757117 Ha -22852355.47125653 eV + | Total energy, T -> 0 : -839808.62774318 Ha -22852355.47593705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791519 Ha -22852355.48061757 eV + + Derived energy quantities: + | Kinetic energy : 852309.91062714 Ha 23192532.69123562 eV + | Electrostatic energy : -1657890.73275455 Ha -45113502.18797077 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282053 Ha -2.25366133 eV + | Sum of eigenvalues per atom : -26229.34387500 eV + | Total energy (T->0) per atom : -45073.67943972 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944895 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.430 s + | Time get_set_full_local_matrix_scalapack: 1.749944 s + Time summed over all CPUs for getting density from density matrix: real work 18146.272 s, elapsed 19829.908 s + Integration grid: deviation in total charge ( - N_e) = 3.856258E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1296E-03 + | Change of sum of eigenvalues : -0.2372E-01 eV + | Change of total energy : 0.2040E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.356 s 120.318 s + | Charge density update : 43.480 s 43.483 s + | Density mixing & preconditioning : 7.912 s 7.866 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.774 s 8.775 s + | Integration : 25.640 s 25.642 s + | Solution of K.-S. eqns. : 34.407 s 34.412 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 77 + + Date : 20240614, Time : 084343.371 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000125654 + | Charge integration error : 0.0000125654 + | Normalization factor for density and gradient : 0.9999999991 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.461590E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148475E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.461846E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145812 eV/Angstrom + | Dipole correction potential jump : -0.15600769 eV + Time summed over all CPUs for potential: real work 4145.856 s, elapsed 4435.493 s + | RMS charge density error from multipole expansion : 0.425613E-01 + | Average real-space part of the electrostatic potential : -0.24849110 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.973 s, elapsed 13067.068 s + | Time get_set_full_local_matrix_scalapack: 2.000772 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.934 s + Finished solving standard eigenproblem + | Time : 21.795 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97564278 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049802 eV (relative to internal zero) + | Occupation number: 1.99956035 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97288555 eV (relative to internal zero) + | Occupation number: 0.69658689 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761248 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761455 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71210564 Ha -13298277.40529927 eV + | XC energy correction : -34227.80554421 Ha -931385.97725482 eV + | XC potential correction : 44477.68353848 Ha 1210299.34843489 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08168315 Ha 25853.03798663 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017202 Ha -0.00468092 eV + | --------------------------- + | Total energy : -839808.62757111 Ha -22852355.47125485 eV + | Total energy, T -> 0 : -839808.62774313 Ha -22852355.47593577 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791515 Ha -22852355.48061670 eV + + Derived energy quantities: + | Kinetic energy : 852309.91585800 Ha 23192532.83357475 eV + | Electrostatic energy : -1657890.73788490 Ha -45113502.32757477 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282036 Ha -2.25365665 eV + | Sum of eigenvalues per atom : -26229.34399467 eV + | Total energy (T->0) per atom : -45073.67943972 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944895 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.417 s + | Time get_set_full_local_matrix_scalapack: 1.768686 s + Time summed over all CPUs for getting density from density matrix: real work 18141.460 s, elapsed 19838.289 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1228E-03 + | Change of sum of eigenvalues : -0.6067E-01 eV + | Change of total energy : 0.1679E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 77 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.482 s 120.448 s + | Charge density update : 43.499 s 43.501 s + | Density mixing & preconditioning : 7.908 s 7.865 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 25.624 s 25.625 s + | Solution of K.-S. eqns. : 34.522 s 34.532 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 78 + + Date : 20240614, Time : 084543.866 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000003463 + | Charge integration error : 0.0000003463 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.137268E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148478E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.137726E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145835 eV/Angstrom + | Dipole correction potential jump : -0.15603216 eV + Time summed over all CPUs for potential: real work 4144.747 s, elapsed 4431.418 s + | RMS charge density error from multipole expansion : 0.425612E-01 + | Average real-space part of the electrostatic potential : -0.24849093 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.964 s, elapsed 13072.950 s + | Time get_set_full_local_matrix_scalapack: 2.007458 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.593 s + Finished back-transformation of eigenvectors + | Time : 3.126 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97562889 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049180 eV (relative to internal zero) + | Occupation number: 1.99956214 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97287071 eV (relative to internal zero) + | Occupation number: 0.69648780 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02762109 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762402 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70327328 Ha -13298277.16495857 eV + | XC energy correction : -34227.80562200 Ha -931385.97937137 eV + | XC potential correction : 44477.68363989 Ha 1210299.35119430 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07282718 Ha 25852.79700352 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017202 Ha -0.00468090 eV + | --------------------------- + | Total energy : -839808.62757110 Ha -22852355.47125440 eV + | Total energy, T -> 0 : -839808.62774312 Ha -22852355.47593530 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791514 Ha -22852355.48061621 eV + + Derived energy quantities: + | Kinetic energy : 852309.91969033 Ha 23192532.93785772 eV + | Electrostatic energy : -1657890.74163943 Ha -45113502.42974075 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282019 Ha -2.25365195 eV + | Sum of eigenvalues per atom : -26229.34352063 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944895 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.432 s + | Time get_set_full_local_matrix_scalapack: 1.763188 s + Time summed over all CPUs for getting density from density matrix: real work 18146.138 s, elapsed 19784.056 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9510E-04 + | Change of sum of eigenvalues : 0.2403E+00 eV + | Change of total energy : 0.4498E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 78 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.235 s 120.202 s + | Charge density update : 43.406 s 43.408 s + | Density mixing & preconditioning : 7.903 s 7.861 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.763 s 8.763 s + | Integration : 25.635 s 25.637 s + | Solution of K.-S. eqns. : 34.386 s 34.392 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 79 + + Date : 20240614, Time : 084744.120 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999961446 + | Charge integration error : -0.0000038554 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.484354E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148481E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.484311E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145801 eV/Angstrom + | Dipole correction potential jump : -0.15599656 eV + Time summed over all CPUs for potential: real work 4145.224 s, elapsed 4435.673 s + | RMS charge density error from multipole expansion : 0.425611E-01 + | Average real-space part of the electrostatic potential : -0.24849061 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.572 s, elapsed 13064.973 s + | Time get_set_full_local_matrix_scalapack: 2.019150 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.566 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563596 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049440 eV (relative to internal zero) + | Occupation number: 1.99956110 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97287504 eV (relative to internal zero) + | Occupation number: 0.69620235 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761936 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762295 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70548841 Ha -13298277.22523539 eV + | XC energy correction : -34227.80569417 Ha -931385.98133539 eV + | XC potential correction : 44477.68373564 Ha 1210299.35379983 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07501879 Ha 25852.85664017 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017203 Ha -0.00468104 eV + | --------------------------- + | Total energy : -839808.62757105 Ha -22852355.47125305 eV + | Total energy, T -> 0 : -839808.62774307 Ha -22852355.47593410 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791510 Ha -22852355.48061514 eV + + Derived energy quantities: + | Kinetic energy : 852309.92309528 Ha 23192533.03051109 eV + | Electrostatic energy : -1657890.74497215 Ha -45113502.52042875 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281985 Ha -2.25364272 eV + | Sum of eigenvalues per atom : -26229.34363952 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944895 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.430 s + | Time get_set_full_local_matrix_scalapack: 1.753302 s + Time summed over all CPUs for getting density from density matrix: real work 18142.868 s, elapsed 19843.830 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7883E-04 + | Change of sum of eigenvalues : -0.6028E-01 eV + | Change of total energy : 0.1349E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 79 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.270 s 120.231 s + | Charge density update : 43.510 s 43.513 s + | Density mixing & preconditioning : 7.913 s 7.865 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.771 s 8.771 s + | Integration : 25.619 s 25.621 s + | Solution of K.-S. eqns. : 34.311 s 34.316 s + | Total energy evaluation : 0.005 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 80 + + Date : 20240614, Time : 084944.400 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999909939 + | Charge integration error : -0.0000090061 + | Normalization factor for density and gradient : 1.0000000006 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.415148E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148481E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.417350E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145912 eV/Angstrom + | Dipole correction potential jump : -0.15611457 eV + Time summed over all CPUs for potential: real work 4145.573 s, elapsed 4433.581 s + | RMS charge density error from multipole expansion : 0.425611E-01 + | Average real-space part of the electrostatic potential : -0.24849039 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11801.783 s, elapsed 13064.858 s + | Time get_set_full_local_matrix_scalapack: 2.015084 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.603 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97562960 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049304 eV (relative to internal zero) + | Occupation number: 1.99956227 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97287319 eV (relative to internal zero) + | Occupation number: 0.69667358 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761985 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762301 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70402451 Ha -13298277.18540060 eV + | XC energy correction : -34227.80567998 Ha -931385.98094930 eV + | XC potential correction : 44477.68371984 Ha 1210299.35337000 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07355648 Ha 25852.81684867 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468074 eV + | --------------------------- + | Total energy : -839808.62757106 Ha -22852355.47125351 eV + | Total energy, T -> 0 : -839808.62774308 Ha -22852355.47593424 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791509 Ha -22852355.48061498 eV + + Derived energy quantities: + | Kinetic energy : 852309.92238488 Ha 23192533.01118023 eV + | Electrostatic energy : -1657890.74427596 Ha -45113502.50148445 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281968 Ha -2.25363821 eV + | Sum of eigenvalues per atom : -26229.34356095 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.425 s + | Time get_set_full_local_matrix_scalapack: 1.743991 s + Time summed over all CPUs for getting density from density matrix: real work 18146.870 s, elapsed 19847.109 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9009E-04 + | Change of sum of eigenvalues : 0.3983E-01 eV + | Change of total energy : -0.4562E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 80 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.320 s 120.284 s + | Charge density update : 43.507 s 43.509 s + | Density mixing & preconditioning : 7.914 s 7.868 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.767 s 8.767 s + | Integration : 25.620 s 25.621 s + | Solution of K.-S. eqns. : 34.359 s 34.367 s + | Total energy evaluation : 0.005 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 81 + + Date : 20240614, Time : 085144.735 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999971803 + | Charge integration error : -0.0000028197 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.668244E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148483E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.668583E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145876 eV/Angstrom + | Dipole correction potential jump : -0.15607622 eV + Time summed over all CPUs for potential: real work 4145.369 s, elapsed 4433.058 s + | RMS charge density error from multipole expansion : 0.425610E-01 + | Average real-space part of the electrostatic potential : -0.24849009 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.246 s, elapsed 13082.004 s + | Time get_set_full_local_matrix_scalapack: 1.990687 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.938 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97564875 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00050258 eV (relative to internal zero) + | Occupation number: 1.99956002 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97289191 eV (relative to internal zero) + | Occupation number: 0.69662763 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761067 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761366 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71440925 Ha -13298277.46798375 eV + | XC energy correction : -34227.80570644 Ha -931385.98166928 eV + | XC potential correction : 44477.68375666 Ha 1210299.35437201 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08393088 Ha 25853.09915039 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017202 Ha -0.00468080 eV + | --------------------------- + | Total energy : -839808.62757104 Ha -22852355.47125290 eV + | Total energy, T -> 0 : -839808.62774306 Ha -22852355.47593371 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791507 Ha -22852355.48061451 eV + + Derived energy quantities: + | Kinetic energy : 852309.92371101 Ha 23192533.04726583 eV + | Electrostatic energy : -1657890.74557560 Ha -45113502.53684945 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281931 Ha -2.25362799 eV + | Sum of eigenvalues per atom : -26229.34411831 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.425 s + | Time get_set_full_local_matrix_scalapack: 1.697817 s + Time summed over all CPUs for getting density from density matrix: real work 18144.790 s, elapsed 19864.833 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5795E-04 + | Change of sum of eigenvalues : -0.2826E+00 eV + | Change of total energy : 0.6019E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 81 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.270 s 120.231 s + | Charge density update : 43.493 s 43.496 s + | Density mixing & preconditioning : 7.919 s 7.872 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.766 s 8.767 s + | Integration : 25.653 s 25.654 s + | Solution of K.-S. eqns. : 34.297 s 34.301 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 82 + + Date : 20240614, Time : 085345.017 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999980255 + | Charge integration error : -0.0000019745 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.477421E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148486E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.477311E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145958 eV/Angstrom + | Dipole correction potential jump : -0.15616417 eV + Time summed over all CPUs for potential: real work 4145.115 s, elapsed 4434.482 s + | RMS charge density error from multipole expansion : 0.425610E-01 + | Average real-space part of the electrostatic potential : -0.24848979 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.314 s, elapsed 13063.329 s + | Time get_set_full_local_matrix_scalapack: 2.003823 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 21.590 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97563929 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00050493 eV (relative to internal zero) + | Occupation number: 1.99956278 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97288538 eV (relative to internal zero) + | Occupation number: 0.69693508 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761955 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762253 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.70991517 Ha -13298277.34569373 eV + | XC energy correction : -34227.80575111 Ha -931385.98288480 eV + | XC potential correction : 44477.68381636 Ha 1210299.35599646 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.07942178 Ha 25852.97645148 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468059 eV + | --------------------------- + | Total energy : -839808.62757104 Ha -22852355.47125288 eV + | Total energy, T -> 0 : -839808.62774305 Ha -22852355.47593347 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791506 Ha -22852355.48061407 eV + + Derived energy quantities: + | Kinetic energy : 852309.92692561 Ha 23192533.13473962 eV + | Electrostatic energy : -1657890.74874554 Ha -45113502.62310770 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281885 Ha -2.25361549 eV + | Sum of eigenvalues per atom : -26229.34387711 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.385 s + | Time get_set_full_local_matrix_scalapack: 1.783143 s + Time summed over all CPUs for getting density from density matrix: real work 18149.967 s, elapsed 19800.632 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5453E-04 + | Change of sum of eigenvalues : 0.1223E+00 eV + | Change of total energy : 0.2534E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 82 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.171 s 120.129 s + | Charge density update : 43.412 s 43.412 s + | Density mixing & preconditioning : 7.914 s 7.867 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.771 s 8.772 s + | Integration : 25.616 s 25.618 s + | Solution of K.-S. eqns. : 34.317 s 34.319 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 83 + + Date : 20240614, Time : 085545.197 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000100863 + | Charge integration error : 0.0000100863 + | Normalization factor for density and gradient : 0.9999999993 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.492486E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148489E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.492748E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145913 eV/Angstrom + | Dipole correction potential jump : -0.15611612 eV + Time summed over all CPUs for potential: real work 4144.693 s, elapsed 4434.045 s + | RMS charge density error from multipole expansion : 0.425610E-01 + | Average real-space part of the electrostatic potential : -0.24848976 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.523 s, elapsed 13062.518 s + | Time get_set_full_local_matrix_scalapack: 1.999158 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.940 s + Finished solving standard eigenproblem + | Time : 21.696 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97564808 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051055 eV (relative to internal zero) + | Occupation number: 1.99956204 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97289290 eV (relative to internal zero) + | Occupation number: 0.69680202 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761764 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762050 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71345276 Ha -13298277.44195627 eV + | XC energy correction : -34227.80578772 Ha -931385.98388110 eV + | XC potential correction : 44477.68386119 Ha 1210299.35721616 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08295116 Ha 25853.07249079 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468063 eV + | --------------------------- + | Total energy : -839808.62757103 Ha -22852355.47125270 eV + | Total energy, T -> 0 : -839808.62774304 Ha -22852355.47593333 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791505 Ha -22852355.48061396 eV + + Derived energy quantities: + | Kinetic energy : 852309.93038463 Ha 23192533.22886445 eV + | Electrostatic energy : -1657890.75216794 Ha -45113502.71623605 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281864 Ha -2.25360980 eV + | Sum of eigenvalues per atom : -26229.34406697 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.416 s + | Time get_set_full_local_matrix_scalapack: 1.759944 s + Time summed over all CPUs for getting density from density matrix: real work 18145.679 s, elapsed 19842.692 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7366E-04 + | Change of sum of eigenvalues : -0.9626E-01 eV + | Change of total energy : 0.1774E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 83 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.398 s 120.357 s + | Charge density update : 43.501 s 43.502 s + | Density mixing & preconditioning : 7.918 s 7.871 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.768 s 8.768 s + | Integration : 25.616 s 25.617 s + | Solution of K.-S. eqns. : 34.454 s 34.458 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 84 + + Date : 20240614, Time : 085745.603 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000014750 + | Charge integration error : 0.0000014750 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.327156E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148490E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.326883E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145919 eV/Angstrom + | Dipole correction potential jump : -0.15612237 eV + Time summed over all CPUs for potential: real work 4144.733 s, elapsed 4434.308 s + | RMS charge density error from multipole expansion : 0.425610E-01 + | Average real-space part of the electrostatic potential : -0.24848971 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.364 s, elapsed 13074.340 s + | Time get_set_full_local_matrix_scalapack: 2.009722 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.951 s + Finished solving standard eigenproblem + | Time : 21.670 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97565277 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051247 eV (relative to internal zero) + | Occupation number: 1.99956139 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97289818 eV (relative to internal zero) + | Occupation number: 0.69686390 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761429 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761714 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71635130 Ha -13298277.52082953 eV + | XC energy correction : -34227.80579618 Ha -931385.98411128 eV + | XC potential correction : 44477.68387212 Ha 1210299.35751365 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08584723 Ha 25853.15129687 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468059 eV + | --------------------------- + | Total energy : -839808.62757103 Ha -22852355.47125256 eV + | Total energy, T -> 0 : -839808.62774304 Ha -22852355.47593315 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791505 Ha -22852355.48061374 eV + + Derived energy quantities: + | Kinetic energy : 852309.93110675 Ha 23192533.24851419 eV + | Electrostatic energy : -1657890.75288159 Ha -45113502.73565547 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281855 Ha -2.25360745 eV + | Sum of eigenvalues per atom : -26229.34422254 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.417 s + | Time get_set_full_local_matrix_scalapack: 1.771639 s + Time summed over all CPUs for getting density from density matrix: real work 18145.881 s, elapsed 19807.111 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3580E-04 + | Change of sum of eigenvalues : -0.7887E-01 eV + | Change of total energy : 0.1394E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 84 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.344 s 120.308 s + | Charge density update : 43.440 s 43.444 s + | Density mixing & preconditioning : 7.914 s 7.869 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.768 s 8.769 s + | Integration : 25.638 s 25.639 s + | Solution of K.-S. eqns. : 34.443 s 34.446 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 85 + + Date : 20240614, Time : 085945.961 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000049273 + | Charge integration error : 0.0000049273 + | Normalization factor for density and gradient : 0.9999999997 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.103687E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148491E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.103660E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145861 eV/Angstrom + | Dipole correction potential jump : -0.15605988 eV + Time summed over all CPUs for potential: real work 4144.993 s, elapsed 4433.470 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848968 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.247 s, elapsed 13069.136 s + | Time get_set_full_local_matrix_scalapack: 2.002534 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.924 s + Finished solving standard eigenproblem + | Time : 21.596 s + Finished back-transformation of eigenvectors + | Time : 3.135 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97565419 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051418 eV (relative to internal zero) + | Occupation number: 1.99956146 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97289645 eV (relative to internal zero) + | Occupation number: 0.69653404 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761773 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02762080 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71542224 Ha -13298277.49554877 eV + | XC energy correction : -34227.80582384 Ha -931385.98486375 eV + | XC potential correction : 44477.68390725 Ha 1210299.35846962 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08491072 Ha 25853.12581328 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017202 Ha -0.00468081 eV + | --------------------------- + | Total energy : -839808.62757100 Ha -22852355.47125190 eV + | Total energy, T -> 0 : -839808.62774302 Ha -22852355.47593271 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061351 eV + + Derived energy quantities: + | Kinetic energy : 852309.93283256 Ha 23192533.29547600 eV + | Electrostatic energy : -1657890.75457973 Ha -45113502.78186415 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281847 Ha -2.25360536 eV + | Sum of eigenvalues per atom : -26229.34417268 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.383 s + | Time get_set_full_local_matrix_scalapack: 1.765919 s + Time summed over all CPUs for getting density from density matrix: real work 18154.161 s, elapsed 19847.416 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3244E-04 + | Change of sum of eigenvalues : 0.2528E-01 eV + | Change of total energy : 0.6589E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 85 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.294 s 120.267 s + | Charge density update : 43.485 s 43.489 s + | Density mixing & preconditioning : 7.908 s 7.861 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.767 s 8.768 s + | Integration : 25.625 s 25.629 s + | Solution of K.-S. eqns. : 34.371 s 34.378 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 86 + + Date : 20240614, Time : 090146.276 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997698 + | Charge integration error : -0.0000002302 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.138651E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148492E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.138875E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145886 eV/Angstrom + | Dipole correction potential jump : -0.15608732 eV + Time summed over all CPUs for potential: real work 4145.250 s, elapsed 4433.035 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848954 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.846 s, elapsed 13066.059 s + | Time get_set_full_local_matrix_scalapack: 2.001894 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.557 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97565955 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051629 eV (relative to internal zero) + | Occupation number: 1.99956070 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290329 eV (relative to internal zero) + | Occupation number: 0.69668931 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761299 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761598 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71926666 Ha -13298277.60016062 eV + | XC energy correction : -34227.80583055 Ha -931385.98504653 eV + | XC potential correction : 44477.68391693 Ha 1210299.35873305 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08875217 Ha 25853.23034449 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839808.62757100 Ha -22852355.47125188 eV + | Total energy, T -> 0 : -839808.62774302 Ha -22852355.47593260 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791503 Ha -22852355.48061333 eV + + Derived energy quantities: + | Kinetic energy : 852309.93345176 Ha 23192533.31232523 eV + | Electrostatic energy : -1657890.75519221 Ha -45113502.79853058 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281833 Ha -2.25360129 eV + | Sum of eigenvalues per atom : -26229.34437902 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.462 s + | Time get_set_full_local_matrix_scalapack: 1.701012 s + Time summed over all CPUs for getting density from density matrix: real work 18145.330 s, elapsed 19821.473 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2973E-04 + | Change of sum of eigenvalues : -0.1046E+00 eV + | Change of total energy : 0.2851E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 86 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.192 s 120.156 s + | Charge density update : 43.448 s 43.446 s + | Density mixing & preconditioning : 7.906 s 7.862 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.787 s 8.788 s + | Integration : 25.621 s 25.623 s + | Solution of K.-S. eqns. : 34.281 s 34.288 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 87 + + Date : 20240614, Time : 090346.478 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001752 + | Charge integration error : 0.0000001752 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.119137E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148492E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.118899E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145901 eV/Angstrom + | Dipole correction potential jump : -0.15610275 eV + Time summed over all CPUs for potential: real work 4145.595 s, elapsed 4430.095 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848953 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11800.730 s, elapsed 13064.984 s + | Time get_set_full_local_matrix_scalapack: 2.021844 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.539 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97565772 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051614 eV (relative to internal zero) + | Occupation number: 1.99956109 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290205 eV (relative to internal zero) + | Occupation number: 0.69675082 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761409 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761703 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71847569 Ha -13298277.57863738 eV + | XC energy correction : -34227.80583148 Ha -931385.98507178 eV + | XC potential correction : 44477.68391817 Ha 1210299.35876680 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08796089 Ha 25853.20881259 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468069 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125206 eV + | Total energy, T -> 0 : -839808.62774302 Ha -22852355.47593274 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791503 Ha -22852355.48061344 eV + + Derived energy quantities: + | Kinetic energy : 852309.93372461 Ha 23192533.31974994 eV + | Electrostatic energy : -1657890.75546414 Ha -45113502.80593021 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281830 Ha -2.25360050 eV + | Sum of eigenvalues per atom : -26229.34433656 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.420 s + | Time get_set_full_local_matrix_scalapack: 1.767331 s + Time summed over all CPUs for getting density from density matrix: real work 18146.097 s, elapsed 19831.203 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1284E-04 + | Change of sum of eigenvalues : 0.2152E-01 eV + | Change of total energy : -0.1806E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 87 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.233 s 120.191 s + | Charge density update : 43.492 s 43.491 s + | Density mixing & preconditioning : 7.906 s 7.862 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.761 s 8.760 s + | Integration : 25.623 s 25.624 s + | Solution of K.-S. eqns. : 34.308 s 34.311 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 88 + + Date : 20240614, Time : 090546.717 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000012205 + | Charge integration error : 0.0000012205 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.101779E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148492E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.101896E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145894 eV/Angstrom + | Dipole correction potential jump : -0.15609577 eV + Time summed over all CPUs for potential: real work 4145.136 s, elapsed 4432.505 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848953 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.120 s, elapsed 13071.972 s + | Time get_set_full_local_matrix_scalapack: 2.025908 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.944 s + Finished solving standard eigenproblem + | Time : 21.577 s + Finished back-transformation of eigenvectors + | Time : 3.061 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97565917 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051726 eV (relative to internal zero) + | Occupation number: 1.99956102 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290332 eV (relative to internal zero) + | Occupation number: 0.69673229 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761394 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761681 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71918350 Ha -13298277.59789766 eV + | XC energy correction : -34227.80583154 Ha -931385.98507349 eV + | XC potential correction : 44477.68391800 Ha 1210299.35876211 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08866894 Ha 25853.22807957 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468071 eV + | --------------------------- + | Total energy : -839808.62757100 Ha -22852355.47125175 eV + | Total energy, T -> 0 : -839808.62774301 Ha -22852355.47593246 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791502 Ha -22852355.48061316 eV + + Derived energy quantities: + | Kinetic energy : 852309.93399569 Ha 23192533.32712637 eV + | Electrostatic energy : -1657890.75573514 Ha -45113502.81330461 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281828 Ha -2.25360008 eV + | Sum of eigenvalues per atom : -26229.34437455 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.444 s + | Time get_set_full_local_matrix_scalapack: 1.754642 s + Time summed over all CPUs for getting density from density matrix: real work 18147.642 s, elapsed 19796.195 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1323E-04 + | Change of sum of eigenvalues : -0.1926E-01 eV + | Change of total energy : 0.3041E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 88 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.205 s 120.166 s + | Charge density update : 43.435 s 43.436 s + | Density mixing & preconditioning : 7.904 s 7.860 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.765 s 8.765 s + | Integration : 25.634 s 25.634 s + | Solution of K.-S. eqns. : 34.322 s 34.323 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 89 + + Date : 20240614, Time : 090746.927 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000006727 + | Charge integration error : 0.0000006727 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.199526E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.199584E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145885 eV/Angstrom + | Dipole correction potential jump : -0.15608582 eV + Time summed over all CPUs for potential: real work 4144.974 s, elapsed 4431.096 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848955 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.970 s, elapsed 13049.797 s + | Time get_set_full_local_matrix_scalapack: 2.016921 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.966 s + Finished solving standard eigenproblem + | Time : 21.630 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566107 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051828 eV (relative to internal zero) + | Occupation number: 1.99956081 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290492 eV (relative to internal zero) + | Occupation number: 0.69670039 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761335 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761622 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72016011 Ha -13298277.62447259 eV + | XC energy correction : -34227.80582778 Ha -931385.98497102 eV + | XC potential correction : 44477.68391293 Ha 1210299.35862416 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08964685 Ha 25853.25468987 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839808.62757100 Ha -22852355.47125186 eV + | Total energy, T -> 0 : -839808.62774302 Ha -22852355.47593259 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791503 Ha -22852355.48061332 eV + + Derived energy quantities: + | Kinetic energy : 852309.93396307 Ha 23192533.32623873 eV + | Electrostatic energy : -1657890.75570630 Ha -45113502.81251957 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281828 Ha -2.25360019 eV + | Sum of eigenvalues per atom : -26229.34442697 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.435 s + | Time get_set_full_local_matrix_scalapack: 1.772638 s + Time summed over all CPUs for getting density from density matrix: real work 18152.773 s, elapsed 19824.171 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9948E-05 + | Change of sum of eigenvalues : -0.2657E-01 eV + | Change of total energy : -0.1077E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 89 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.303 s 120.273 s + | Charge density update : 43.495 s 43.498 s + | Density mixing & preconditioning : 7.904 s 7.865 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.762 s 8.763 s + | Integration : 25.590 s 25.591 s + | Solution of K.-S. eqns. : 34.410 s 34.415 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 90 + + Date : 20240614, Time : 090947.247 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000650 + | Charge integration error : 0.0000000650 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.509117E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.508904E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145890 eV/Angstrom + | Dipole correction potential jump : -0.15609137 eV + Time summed over all CPUs for potential: real work 4145.043 s, elapsed 4433.539 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848959 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.021 s, elapsed 13080.080 s + | Time get_set_full_local_matrix_scalapack: 2.000943 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.925 s + Finished solving standard eigenproblem + | Time : 21.751 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566077 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051845 eV (relative to internal zero) + | Occupation number: 1.99956092 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290500 eV (relative to internal zero) + | Occupation number: 0.69674108 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761344 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761632 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72027929 Ha -13298277.62771562 eV + | XC energy correction : -34227.80581406 Ha -931385.98459766 eV + | XC potential correction : 44477.68389489 Ha 1210299.35813338 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08977033 Ha 25853.25805005 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468070 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125212 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593283 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061353 eV + + Derived energy quantities: + | Kinetic energy : 852309.93351546 Ha 23192533.31405850 eV + | Electrostatic energy : -1657890.75527241 Ha -45113502.80071297 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281832 Ha -2.25360113 eV + | Sum of eigenvalues per atom : -26229.34443336 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.435 s + | Time get_set_full_local_matrix_scalapack: 1.731673 s + Time summed over all CPUs for getting density from density matrix: real work 18149.888 s, elapsed 19814.981 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8296E-05 + | Change of sum of eigenvalues : -0.3243E-02 eV + | Change of total energy : -0.2661E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 90 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.369 s 120.339 s + | Charge density update : 43.437 s 43.440 s + | Density mixing & preconditioning : 7.906 s 7.864 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.766 s 8.767 s + | Integration : 25.648 s 25.650 s + | Solution of K.-S. eqns. : 34.471 s 34.478 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 91 + + Date : 20240614, Time : 091147.637 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000005198 + | Charge integration error : 0.0000005198 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.356943E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.356677E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145883 eV/Angstrom + | Dipole correction potential jump : -0.15608338 eV + Time summed over all CPUs for potential: real work 4144.850 s, elapsed 4434.893 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848961 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.248 s, elapsed 13068.432 s + | Time get_set_full_local_matrix_scalapack: 2.009765 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.619 s + Finished back-transformation of eigenvectors + | Time : 3.132 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566138 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051867 eV (relative to internal zero) + | Occupation number: 1.99956083 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290537 eV (relative to internal zero) + | Occupation number: 0.69671509 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761329 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761619 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72051207 Ha -13298277.63404996 eV + | XC energy correction : -34227.80581270 Ha -931385.98456068 eV + | XC potential correction : 44477.68389298 Ha 1210299.35808130 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09000367 Ha 25853.26439949 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468072 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125212 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593284 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061356 eV + + Derived energy quantities: + | Kinetic energy : 852309.93344858 Ha 23192533.31223862 eV + | Electrostatic energy : -1657890.75520689 Ha -45113502.79893006 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281834 Ha -2.25360161 eV + | Sum of eigenvalues per atom : -26229.34444586 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.423 s + | Time get_set_full_local_matrix_scalapack: 1.783044 s + Time summed over all CPUs for getting density from density matrix: real work 18152.894 s, elapsed 19849.195 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1006E-04 + | Change of sum of eigenvalues : -0.6334E-02 eV + | Change of total energy : 0.6336E-08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 91 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.382 s 120.344 s + | Charge density update : 43.543 s 43.545 s + | Density mixing & preconditioning : 7.906 s 7.860 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.769 s 8.770 s + | Integration : 25.626 s 25.628 s + | Solution of K.-S. eqns. : 34.393 s 34.399 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 92 + + Date : 20240614, Time : 091348.031 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004488 + | Charge integration error : 0.0000004488 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.895124E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.896182E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145878 eV/Angstrom + | Dipole correction potential jump : -0.15607868 eV + Time summed over all CPUs for potential: real work 4145.546 s, elapsed 4434.857 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848964 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11804.032 s, elapsed 13075.331 s + | Time get_set_full_local_matrix_scalapack: 2.000032 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.949 s + Finished solving standard eigenproblem + | Time : 21.618 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566074 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051843 eV (relative to internal zero) + | Occupation number: 1.99956092 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290461 eV (relative to internal zero) + | Occupation number: 0.69670237 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761382 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761675 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72008700 Ha -13298277.62248312 eV + | XC energy correction : -34227.80580969 Ha -931385.98447881 eV + | XC potential correction : 44477.68388896 Ha 1210299.35797195 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08957960 Ha 25853.25286007 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125218 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593291 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061364 eV + + Derived energy quantities: + | Kinetic energy : 852309.93321838 Ha 23192533.30597468 eV + | Electrostatic energy : -1657890.75497971 Ha -45113502.79274806 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281837 Ha -2.25360261 eV + | Sum of eigenvalues per atom : -26229.34442304 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.451 s + | Time get_set_full_local_matrix_scalapack: 1.699807 s + Time summed over all CPUs for getting density from density matrix: real work 18155.906 s, elapsed 19837.935 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6847E-05 + | Change of sum of eigenvalues : 0.1157E-01 eV + | Change of total energy : -0.6336E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 92 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.326 s 120.289 s + | Charge density update : 43.466 s 43.468 s + | Density mixing & preconditioning : 7.915 s 7.868 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.781 s 8.781 s + | Integration : 25.640 s 25.641 s + | Solution of K.-S. eqns. : 34.381 s 34.385 s + | Total energy evaluation : 0.009 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 93 + + Date : 20240614, Time : 091548.368 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001738 + | Charge integration error : 0.0000001738 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.433861E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148492E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.433907E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145871 eV/Angstrom + | Dipole correction potential jump : -0.15607158 eV + Time summed over all CPUs for potential: real work 4146.065 s, elapsed 4433.011 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848964 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.915 s, elapsed 13068.458 s + | Time get_set_full_local_matrix_scalapack: 2.014415 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.909 s + Finished solving standard eigenproblem + | Time : 21.657 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566197 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051888 eV (relative to internal zero) + | Occupation number: 1.99956074 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290564 eV (relative to internal zero) + | Occupation number: 0.69668145 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761324 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761615 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72071827 Ha -13298277.63966097 eV + | XC energy correction : -34227.80580722 Ha -931385.98441157 eV + | XC potential correction : 44477.68388595 Ha 1210299.35789000 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09021143 Ha 25853.27005277 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468075 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125204 eV + | Total energy, T -> 0 : -839808.62774302 Ha -22852355.47593279 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061354 eV + + Derived energy quantities: + | Kinetic energy : 852309.93295984 Ha 23192533.29893950 eV + | Electrostatic energy : -1657890.75472363 Ha -45113502.78577998 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281839 Ha -2.25360300 eV + | Sum of eigenvalues per atom : -26229.34445692 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.399 s + | Time get_set_full_local_matrix_scalapack: 1.716043 s + Time summed over all CPUs for getting density from density matrix: real work 18151.740 s, elapsed 19813.842 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5849E-05 + | Change of sum of eigenvalues : -0.1718E-01 eV + | Change of total energy : 0.1394E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 93 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.212 s 120.178 s + | Charge density update : 43.380 s 43.383 s + | Density mixing & preconditioning : 7.919 s 7.875 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.766 s 8.766 s + | Integration : 25.626 s 25.628 s + | Solution of K.-S. eqns. : 34.378 s 34.384 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 94 + + Date : 20240614, Time : 091748.592 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999996938 + | Charge integration error : -0.0000003062 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.442871E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148492E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.442954E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145878 eV/Angstrom + | Dipole correction potential jump : -0.15607857 eV + Time summed over all CPUs for potential: real work 4145.917 s, elapsed 4435.518 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848965 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.772 s, elapsed 13072.441 s + | Time get_set_full_local_matrix_scalapack: 2.006902 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.937 s + Finished solving standard eigenproblem + | Time : 21.677 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566077 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051860 eV (relative to internal zero) + | Occupation number: 1.99956095 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290469 eV (relative to internal zero) + | Occupation number: 0.69670782 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761391 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761678 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72015948 Ha -13298277.62445547 eV + | XC energy correction : -34227.80580323 Ha -931385.98430301 eV + | XC potential correction : 44477.68388095 Ha 1210299.35775411 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08965363 Ha 25853.25487436 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839808.62757102 Ha -22852355.47125227 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593300 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791505 Ha -22852355.48061372 eV + + Derived energy quantities: + | Kinetic energy : 852309.93269679 Ha 23192533.29178146 eV + | Electrostatic energy : -1657890.75446458 Ha -45113502.77873072 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281840 Ha -2.25360335 eV + | Sum of eigenvalues per atom : -26229.34442693 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.437 s + | Time get_set_full_local_matrix_scalapack: 1.734507 s + Time summed over all CPUs for getting density from density matrix: real work 18158.346 s, elapsed 19889.499 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5999E-05 + | Change of sum of eigenvalues : 0.1521E-01 eV + | Change of total energy : -0.2249E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 94 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.514 s 120.481 s + | Charge density update : 43.589 s 43.591 s + | Density mixing & preconditioning : 7.925 s 7.882 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.770 s 8.771 s + | Integration : 25.634 s 25.635 s + | Solution of K.-S. eqns. : 34.454 s 34.460 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 95 + + Date : 20240614, Time : 091949.125 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001773 + | Charge integration error : 0.0000001773 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.159885E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148492E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.159957E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145878 eV/Angstrom + | Dipole correction potential jump : -0.15607871 eV + Time summed over all CPUs for potential: real work 4145.653 s, elapsed 4435.382 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848964 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.987 s, elapsed 13074.930 s + | Time get_set_full_local_matrix_scalapack: 2.016255 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.970 s + Finished solving standard eigenproblem + | Time : 21.631 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566131 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051888 eV (relative to internal zero) + | Occupation number: 1.99956089 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290528 eV (relative to internal zero) + | Occupation number: 0.69671322 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761360 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761647 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72047200 Ha -13298277.63295952 eV + | XC energy correction : -34227.80580363 Ha -931385.98431384 eV + | XC potential correction : 44477.68388162 Ha 1210299.35777223 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.08996588 Ha 25853.26337119 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468072 eV + | --------------------------- + | Total energy : -839808.62757102 Ha -22852355.47125223 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593295 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061367 eV + + Derived energy quantities: + | Kinetic energy : 852309.93270400 Ha 23192533.29197756 eV + | Electrostatic energy : -1657890.75447138 Ha -45113502.77891593 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281839 Ha -2.25360305 eV + | Sum of eigenvalues per atom : -26229.34444371 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.400 s + | Time get_set_full_local_matrix_scalapack: 1.732637 s + Time summed over all CPUs for getting density from density matrix: real work 18153.370 s, elapsed 19825.574 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5222E-05 + | Change of sum of eigenvalues : -0.8504E-02 eV + | Change of total energy : 0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 95 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.366 s 120.330 s + | Charge density update : 43.423 s 43.425 s + | Density mixing & preconditioning : 7.920 s 7.872 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.773 s 8.774 s + | Integration : 25.639 s 25.640 s + | Solution of K.-S. eqns. : 34.474 s 34.478 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 96 + + Date : 20240614, Time : 092149.502 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000009640 + | Charge integration error : 0.0000009640 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.624450E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.625533E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145867 eV/Angstrom + | Dipole correction potential jump : -0.15606667 eV + Time summed over all CPUs for potential: real work 4145.119 s, elapsed 4436.144 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848962 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.534 s, elapsed 13072.527 s + | Time get_set_full_local_matrix_scalapack: 2.019773 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.695 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566253 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051966 eV (relative to internal zero) + | Occupation number: 1.99956079 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290604 eV (relative to internal zero) + | Occupation number: 0.69666474 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761362 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761651 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72088835 Ha -13298277.64428916 eV + | XC energy correction : -34227.80580712 Ha -931385.98440882 eV + | XC potential correction : 44477.68388638 Ha 1210299.35790183 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09038097 Ha 25853.27466626 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468076 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125215 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593291 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061367 eV + + Derived energy quantities: + | Kinetic energy : 852309.93285347 Ha 23192533.29604496 eV + | Electrostatic energy : -1657890.75461737 Ha -45113502.78288830 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281837 Ha -2.25360247 eV + | Sum of eigenvalues per atom : -26229.34446605 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.411 s + | Time get_set_full_local_matrix_scalapack: 1.778386 s + Time summed over all CPUs for getting density from density matrix: real work 18157.656 s, elapsed 19844.687 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4648E-05 + | Change of sum of eigenvalues : -0.1133E-01 eV + | Change of total energy : 0.6969E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 96 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.411 s 120.377 s + | Charge density update : 43.518 s 43.520 s + | Density mixing & preconditioning : 7.916 s 7.872 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.773 s 8.773 s + | Integration : 25.634 s 25.635 s + | Solution of K.-S. eqns. : 34.429 s 34.435 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 97 + + Date : 20240614, Time : 092349.928 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997490 + | Charge integration error : -0.0000002510 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.974256E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.974473E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145872 eV/Angstrom + | Dipole correction potential jump : -0.15607241 eV + Time summed over all CPUs for potential: real work 4145.014 s, elapsed 4436.139 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848960 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.061 s, elapsed 13090.531 s + | Time get_set_full_local_matrix_scalapack: 2.002308 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.921 s + Finished solving standard eigenproblem + | Time : 21.730 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566248 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051968 eV (relative to internal zero) + | Occupation number: 1.99956081 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290624 eV (relative to internal zero) + | Occupation number: 0.69669033 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761344 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761633 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72098480 Ha -13298277.64691355 eV + | XC energy correction : -34227.80580752 Ha -931385.98441984 eV + | XC potential correction : 44477.68388711 Ha 1210299.35792161 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09047709 Ha 25853.27728182 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468074 eV + | --------------------------- + | Total energy : -839808.62757102 Ha -22852355.47125223 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593297 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061372 eV + + Derived energy quantities: + | Kinetic energy : 852309.93292432 Ha 23192533.29797292 eV + | Electrostatic energy : -1657890.75468781 Ha -45113502.78480531 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281835 Ha -2.25360186 eV + | Sum of eigenvalues per atom : -26229.34447123 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.386 s + | Time get_set_full_local_matrix_scalapack: 1.789567 s + Time summed over all CPUs for getting density from density matrix: real work 18164.714 s, elapsed 19865.816 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6351E-05 + | Change of sum of eigenvalues : -0.2624E-02 eV + | Change of total energy : -0.7603E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 97 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.532 s 120.498 s + | Charge density update : 43.548 s 43.551 s + | Density mixing & preconditioning : 7.912 s 7.868 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.772 s 8.773 s + | Integration : 25.670 s 25.671 s + | Solution of K.-S. eqns. : 34.473 s 34.482 s + | Total energy evaluation : 0.005 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 98 + + Date : 20240614, Time : 092550.471 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999177 + | Charge integration error : -0.0000000823 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.103368E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.103189E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145874 eV/Angstrom + | Dipole correction potential jump : -0.15607446 eV + Time summed over all CPUs for potential: real work 4145.580 s, elapsed 4441.463 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848959 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.903 s, elapsed 13075.801 s + | Time get_set_full_local_matrix_scalapack: 2.012752 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.607 s + Finished back-transformation of eigenvectors + | Time : 3.119 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566221 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051962 eV (relative to internal zero) + | Occupation number: 1.99956086 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290604 eV (relative to internal zero) + | Occupation number: 0.69669776 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761359 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761647 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72085681 Ha -13298277.64343095 eV + | XC energy correction : -34227.80580701 Ha -931385.98440593 eV + | XC potential correction : 44477.68388655 Ha 1210299.35790635 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09034916 Ha 25853.27380070 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468074 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125212 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593285 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061359 eV + + Derived energy quantities: + | Kinetic energy : 852309.93294849 Ha 23192533.29863059 eV + | Electrostatic energy : -1657890.75471249 Ha -45113502.78547677 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281834 Ha -2.25360159 eV + | Sum of eigenvalues per atom : -26229.34446436 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.422 s + | Time get_set_full_local_matrix_scalapack: 1.777208 s + Time summed over all CPUs for getting density from density matrix: real work 18161.051 s, elapsed 19777.958 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2578E-05 + | Change of sum of eigenvalues : 0.3483E-02 eV + | Change of total energy : 0.1140E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 98 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.314 s 120.283 s + | Charge density update : 43.396 s 43.398 s + | Density mixing & preconditioning : 7.908 s 7.867 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 8.803 s 8.804 s + | Integration : 25.641 s 25.642 s + | Solution of K.-S. eqns. : 34.409 s 34.417 s + | Total energy evaluation : 0.005 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 99 + + Date : 20240614, Time : 092750.804 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999658 + | Charge integration error : -0.0000000342 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.315343E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.314814E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145876 eV/Angstrom + | Dipole correction potential jump : -0.15607613 eV + Time summed over all CPUs for potential: real work 4145.987 s, elapsed 4435.712 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848958 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.004 s, elapsed 13068.680 s + | Time get_set_full_local_matrix_scalapack: 2.032346 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.944 s + Finished solving standard eigenproblem + | Time : 21.965 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566229 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051964 eV (relative to internal zero) + | Occupation number: 1.99956084 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290619 eV (relative to internal zero) + | Occupation number: 0.69670569 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761345 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761632 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72093990 Ha -13298277.64569183 eV + | XC energy correction : -34227.80580605 Ha -931385.98437964 eV + | XC potential correction : 44477.68388540 Ha 1210299.35787506 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09043243 Ha 25853.27606672 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125197 eV + | Total energy, T -> 0 : -839808.62774302 Ha -22852355.47593270 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791503 Ha -22852355.48061343 eV + + Derived energy quantities: + | Kinetic energy : 852309.93295287 Ha 23192533.29874988 eV + | Electrostatic energy : -1657890.75471784 Ha -45113502.78562220 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281833 Ha -2.25360136 eV + | Sum of eigenvalues per atom : -26229.34446882 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.437 s + | Time get_set_full_local_matrix_scalapack: 1.733133 s + Time summed over all CPUs for getting density from density matrix: real work 18151.596 s, elapsed 19812.270 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1933E-05 + | Change of sum of eigenvalues : -0.2261E-02 eV + | Change of total energy : 0.1489E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 99 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.717 s 120.682 s + | Charge density update : 43.435 s 43.437 s + | Density mixing & preconditioning : 7.912 s 7.868 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.790 s 8.790 s + | Integration : 25.627 s 25.628 s + | Solution of K.-S. eqns. : 34.812 s 34.816 s + | Total energy evaluation : 0.006 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 100 + + Date : 20240614, Time : 092951.535 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001877 + | Charge integration error : 0.0000001877 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.241635E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.241953E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145872 eV/Angstrom + | Dipole correction potential jump : -0.15607223 eV + Time summed over all CPUs for potential: real work 4146.370 s, elapsed 4436.350 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848958 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.397 s, elapsed 13060.345 s + | Time get_set_full_local_matrix_scalapack: 2.018868 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.577 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566246 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051969 eV (relative to internal zero) + | Occupation number: 1.99956081 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290620 eV (relative to internal zero) + | Occupation number: 0.69668857 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761349 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761637 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72095836 Ha -13298277.64619414 eV + | XC energy correction : -34227.80580521 Ha -931385.98435691 eV + | XC potential correction : 44477.68388434 Ha 1210299.35784634 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09045111 Ha 25853.27657487 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468074 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125211 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593285 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061359 eV + + Derived energy quantities: + | Kinetic energy : 852309.93291055 Ha 23192533.29759809 eV + | Electrostatic energy : -1657890.75467635 Ha -45113502.78449330 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281833 Ha -2.25360148 eV + | Sum of eigenvalues per atom : -26229.34446981 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.429 s + | Time get_set_full_local_matrix_scalapack: 1.748001 s + Time summed over all CPUs for getting density from density matrix: real work 18149.785 s, elapsed 19820.121 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1917E-05 + | Change of sum of eigenvalues : -0.5023E-03 eV + | Change of total energy : -0.1426E-06 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 100 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.364 s 120.331 s + | Charge density & force component update : 43.459 s 43.462 s + | Density mixing : 7.908 s 7.863 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.793 s 8.793 s + | Hartree pot. SCF incomplete forces : 18.158 s 18.159 s + | Integration : 25.610 s 25.612 s + | Solution of K.-S. eqns. : 34.450 s 34.456 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.002 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 101 + + Date : 20240614, Time : 093151.915 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998339 + | Charge integration error : -0.0000001661 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.472702E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.473117E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145875 eV/Angstrom + | Dipole correction potential jump : -0.15607521 eV + Time summed over all CPUs for potential: real work 12427.914 s, elapsed 13131.384 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848958 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11803.981 s, elapsed 13068.073 s + | Time get_set_full_local_matrix_scalapack: 2.005490 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.592 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566248 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051959 eV (relative to internal zero) + | Occupation number: 1.99956079 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290637 eV (relative to internal zero) + | Occupation number: 0.69670500 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761321 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761610 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72106478 Ha -13298277.64908993 eV + | XC energy correction : -34227.80580292 Ha -931385.98429446 eV + | XC potential correction : 44477.68388148 Ha 1210299.35776830 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09055810 Ha 25853.27948628 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125209 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593283 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061356 eV + + Derived energy quantities: + | Kinetic energy : 852309.93281447 Ha 23192533.29498371 eV + | Electrostatic energy : -1657890.75458257 Ha -45113502.78194135 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281833 Ha -2.25360155 eV + | Sum of eigenvalues per atom : -26229.34447552 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.419 s + | Time get_set_full_local_matrix_scalapack: 1.717611 s + Time summed over all CPUs for getting density from density matrix: real work 18155.720 s, elapsed 19805.308 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.447 s + | Time get_set_full_local_matrix_scalapack: 1.735665 s + Evaluating density matrix + Finished density matrix calculation + | Time : 81.544 s + | Time get_set_full_local_matrix_scalapack: 3.301793 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.413515E-06 0.125341E+00 0.197224E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912348E-08 -0.148254E-03 0.458030E-02 + Hartree pot. SCF incomplete : -0.503891E-06 -0.154440E-05 0.554630E-06 + Pulay + GGA : 0.187727E-05 -0.122509E+00 -0.198314E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.950745E-06 0.268223E-02 -0.631703E-02 + atom # 2 + Hellmann-Feynman : 0.881363E-01 0.509948E-01 0.146421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.472775E-03 -0.313784E-03 0.615960E-03 + Hartree pot. SCF incomplete : -0.138600E-05 -0.183679E-05 0.926797E-07 + Pulay + GGA : -0.842957E-01 -0.487758E-01 -0.146988E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.336647E-02 0.190335E-02 -0.560433E-01 + atom # 3 + Hellmann-Feynman : -0.142240E-04 0.162449E+00 -0.107405E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230911E-08 0.391397E-04 -0.228427E-04 + Hartree pot. SCF incomplete : -0.700036E-06 0.295899E-06 0.101340E-05 + Pulay + GGA : 0.153602E-04 -0.162378E+00 0.975930E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.433834E-06 0.110778E-03 -0.100308E-02 + atom # 4 + Hellmann-Feynman : -0.139237E-04 -0.100014E-04 -0.168046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116769E-08 -0.145649E-06 -0.144064E-02 + Hartree pot. SCF incomplete : -0.987344E-07 0.302472E-06 -0.109366E-05 + Pulay + GGA : 0.135077E-04 -0.332395E-04 0.141479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.513537E-06 -0.430840E-04 -0.280091E-01 + atom # 5 + Hellmann-Feynman : 0.790716E-01 0.455681E-01 -0.731118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451890E-06 0.374632E-06 -0.263993E-03 + Hartree pot. SCF incomplete : -0.143721E-06 -0.303892E-06 0.928801E-06 + Pulay + GGA : -0.760938E-01 -0.438815E-01 0.706198E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.297810E-02 0.168663E-02 -0.251835E-01 + atom # 6 + Hellmann-Feynman : -0.520881E-05 0.964060E-02 0.534506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.514050E-08 0.112700E-04 0.121304E-03 + Hartree pot. SCF incomplete : -0.626330E-08 -0.274527E-05 -0.441029E-05 + Pulay + GGA : 0.439686E-05 -0.962613E-02 -0.537211E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.823351E-06 0.229868E-04 -0.258839E-02 + atom # 7 + Hellmann-Feynman : -0.205972E-04 -0.596667E-04 0.555271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559604E-08 0.539475E-06 0.243679E-03 + Hartree pot. SCF incomplete : 0.629267E-06 0.215549E-06 -0.340945E-05 + Pulay + GGA : 0.200708E-04 0.587065E-04 -0.556840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.972389E-07 -0.205170E-06 -0.132914E-02 + atom # 8 + Hellmann-Feynman : 0.360156E-01 0.207132E-01 -0.529221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987619E-05 0.587596E-05 -0.134017E-03 + Hartree pot. SCF incomplete : 0.406375E-06 0.975159E-06 0.535467E-05 + Pulay + GGA : -0.359210E-01 -0.206589E-01 0.526406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.104897E-03 0.611505E-04 -0.294343E-02 + atom # 9 + Hellmann-Feynman : -0.164398E-04 0.204843E+00 0.690200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.392307E-08 -0.155175E-04 0.358354E-03 + Hartree pot. SCF incomplete : -0.363084E-07 -0.218188E-05 0.104648E-05 + Pulay + GGA : 0.156323E-04 -0.206014E+00 -0.689189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.839853E-06 -0.118878E-02 0.136990E-02 + atom # 10 + Hellmann-Feynman : -0.171231E-05 -0.418347E-04 -0.417629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267335E-09 0.229907E-06 -0.231848E-03 + Hartree pot. SCF incomplete : -0.113857E-05 -0.134222E-05 0.238715E-05 + Pulay + GGA : 0.251638E-05 0.445431E-04 0.414852E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.334238E-06 0.159616E-05 -0.300614E-02 + atom # 11 + Hellmann-Feynman : 0.406694E-01 0.234272E-01 0.128010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303668E-04 -0.182775E-04 -0.147981E-03 + Hartree pot. SCF incomplete : -0.218938E-05 -0.124018E-05 -0.103442E-05 + Pulay + GGA : -0.409871E-01 -0.236009E-01 -0.129172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : -0.350234E-03 -0.193221E-03 -0.131155E-02 + atom # 12 + Hellmann-Feynman : 0.224260E-03 -0.526271E+01 -0.519795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226081E-05 0.116587E-01 0.166715E-01 + Hartree pot. SCF incomplete : -0.238522E-05 -0.791934E-05 0.215038E-05 + Pulay + GGA : -0.347173E-03 0.523577E+01 0.529351E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.123038E-03 -0.152938E-01 0.112231E+00 + atom # 13 + Hellmann-Feynman : -0.800983E-04 -0.368569E-03 0.623259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127337E-06 0.300041E-05 0.159427E-02 + Hartree pot. SCF incomplete : 0.360619E-05 -0.154498E-05 -0.865729E-05 + Pulay + GGA : 0.772102E-04 0.336034E-03 -0.621537E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.590687E-06 -0.310790E-04 0.330724E-02 + atom # 14 + Hellmann-Feynman : -0.102422E+00 -0.594992E-01 -0.244832E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837568E-03 -0.470637E-03 -0.131666E-01 + Hartree pot. SCF incomplete : 0.286080E-05 -0.219878E-05 0.369139E-05 + Pulay + GGA : 0.107713E+00 0.625019E-01 0.250932E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.445559E-02 0.252982E-02 0.478425E-01 + atom # 15 + Hellmann-Feynman : -0.104588E+00 0.111762E+00 0.198089E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190434E-03 -0.245414E-03 0.488743E-02 + Hartree pot. SCF incomplete : -0.740677E-06 -0.298901E-06 -0.143041E-05 + Pulay + GGA : 0.100375E+00 -0.106689E+00 -0.198996E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.402392E-02 0.482799E-02 -0.418972E-02 + atom # 16 + Hellmann-Feynman : -0.618537E-05 0.130070E+00 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.336058E-07 -0.738074E-03 -0.965039E-03 + Hartree pot. SCF incomplete : 0.230381E-06 -0.412193E-06 0.179798E-05 + Pulay + GGA : 0.546937E-05 -0.123680E+00 -0.144768E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.452014E-06 0.565191E-02 -0.610700E-01 + atom # 17 + Hellmann-Feynman : -0.710115E-01 -0.260453E-01 -0.661625E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139770E-04 0.224495E-04 0.146510E-04 + Hartree pot. SCF incomplete : -0.780313E-06 0.644963E-06 0.104437E-05 + Pulay + GGA : 0.709317E-01 0.260008E-01 0.653167E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.665861E-04 -0.214033E-04 -0.830083E-03 + atom # 18 + Hellmann-Feynman : -0.610282E-01 0.490267E-01 -0.184437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465662E-05 0.191916E-04 -0.145569E-02 + Hartree pot. SCF incomplete : -0.740977E-06 -0.147877E-05 -0.256146E-06 + Pulay + GGA : 0.588389E-01 -0.463678E-01 0.153331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.219465E-02 0.267656E-02 -0.325626E-01 + atom # 19 + Hellmann-Feynman : -0.965952E-05 0.364862E-02 -0.670981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.689253E-08 0.203814E-04 -0.253412E-03 + Hartree pot. SCF incomplete : 0.852065E-06 -0.244785E-06 0.153806E-05 + Pulay + GGA : 0.855401E-05 -0.255104E-02 0.647765E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.260342E-06 0.111772E-02 -0.234674E-01 + atom # 20 + Hellmann-Feynman : -0.608118E-01 -0.696165E-01 0.494521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.657755E-05 -0.338395E-05 0.116391E-03 + Hartree pot. SCF incomplete : 0.292534E-06 -0.498826E-06 -0.389902E-05 + Pulay + GGA : 0.607619E-01 0.696049E-01 -0.496935E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.430803E-04 -0.155104E-04 -0.230168E-02 + atom # 21 + Hellmann-Feynman : -0.287657E-01 0.198191E-01 0.488912E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462236E-05 -0.335302E-05 0.210321E-03 + Hartree pot. SCF incomplete : 0.763364E-06 0.239823E-06 -0.183623E-05 + Pulay + GGA : 0.287626E-01 -0.197645E-01 -0.490589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.697050E-05 0.514605E-04 -0.146826E-02 + atom # 22 + Hellmann-Feynman : -0.585791E-06 -0.454013E-01 -0.507556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594965E-08 -0.975535E-05 -0.126762E-03 + Hartree pot. SCF incomplete : 0.369082E-06 -0.132026E-05 0.890603E-06 + Pulay + GGA : -0.633800E-07 0.454924E-01 0.504891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.286038E-06 0.799716E-04 -0.279092E-02 + atom # 23 + Hellmann-Feynman : 0.904599E-01 0.127828E-01 0.797816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824149E-05 -0.327137E-04 0.357767E-03 + Hartree pot. SCF incomplete : -0.661643E-07 -0.167859E-05 0.344719E-05 + Pulay + GGA : -0.902877E-01 -0.143062E-01 -0.799292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.180385E-03 -0.155781E-02 -0.111474E-02 + atom # 24 + Hellmann-Feynman : 0.433932E-01 -0.442942E-01 -0.496826E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279828E-04 -0.709892E-05 -0.225846E-03 + Hartree pot. SCF incomplete : -0.724536E-06 -0.280917E-05 0.334276E-05 + Pulay + GGA : -0.432267E-01 0.440947E-01 0.493980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.193672E-03 -0.209367E-03 -0.306867E-02 + atom # 25 + Hellmann-Feynman : 0.862090E-05 -0.718991E-01 0.752204E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134315E-08 -0.271765E-04 -0.157662E-03 + Hartree pot. SCF incomplete : 0.755273E-07 -0.228530E-05 -0.330500E-05 + Pulay + GGA : -0.974659E-05 0.709405E-01 -0.766315E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.105151E-05 -0.988031E-03 -0.157213E-02 + atom # 26 + Hellmann-Feynman : 0.181583E+00 -0.383103E+00 -0.145467E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184637E-02 -0.610171E-03 0.456580E-02 + Hartree pot. SCF incomplete : -0.936466E-06 0.161787E-05 0.273019E-05 + Pulay + GGA : -0.187803E+00 0.391345E+00 0.146246E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.437406E-02 0.763389E-02 0.824846E-01 + atom # 27 + Hellmann-Feynman : -0.696089E-01 0.267273E+00 0.271169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105760E-03 0.143768E-03 0.206547E-02 + Hartree pot. SCF incomplete : 0.147654E-05 0.563555E-05 -0.470842E-05 + Pulay + GGA : 0.692784E-01 -0.268469E+00 -0.274592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.223293E-03 -0.104617E-02 -0.136280E-02 + atom # 28 + Hellmann-Feynman : 0.646180E-04 -0.937843E+00 -0.120666E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156841E-05 0.170338E-03 -0.467761E-02 + Hartree pot. SCF incomplete : -0.161257E-05 -0.309173E-05 -0.363034E-06 + Pulay + GGA : -0.355092E-04 0.939774E+00 0.126600E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.290646E-04 0.209779E-02 0.546649E-01 + atom # 29 + Hellmann-Feynman : 0.794056E-02 0.208311E-01 0.192348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214649E-03 -0.453321E-04 0.533291E-02 + Hartree pot. SCF incomplete : -0.750672E-07 -0.653274E-06 0.238172E-05 + Pulay + GGA : -0.806832E-02 -0.204973E-01 -0.193188E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.868193E-04 0.287871E-03 -0.306756E-02 + atom # 30 + Hellmann-Feynman : -0.251138E-01 0.142049E+00 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504985E-04 -0.754733E-03 -0.198541E-02 + Hartree pot. SCF incomplete : 0.338613E-07 -0.299336E-05 0.183296E-05 + Pulay + GGA : 0.233466E-01 -0.136775E+00 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.171675E-02 0.451592E-02 -0.671569E-01 + atom # 31 + Hellmann-Feynman : 0.674053E-01 -0.208336E-01 -0.108396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945350E-05 0.639693E-05 0.361588E-04 + Hartree pot. SCF incomplete : -0.296358E-06 0.103977E-06 0.163178E-05 + Pulay + GGA : -0.673804E-01 0.208282E-01 0.107529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.340997E-04 0.106437E-05 -0.829278E-03 + atom # 32 + Hellmann-Feynman : -0.319141E-01 0.466912E-01 -0.206931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272128E-04 0.131629E-04 -0.143932E-02 + Hartree pot. SCF incomplete : -0.550195E-06 -0.122628E-05 -0.422830E-07 + Pulay + GGA : 0.303382E-01 -0.456060E-01 0.177311E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.160373E-02 0.109709E-02 -0.310590E-01 + atom # 33 + Hellmann-Feynman : -0.825242E-02 0.748504E-01 -0.697166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131341E-05 -0.238718E-05 -0.237907E-03 + Hartree pot. SCF incomplete : 0.543951E-07 0.358197E-06 0.195815E-05 + Pulay + GGA : 0.930593E-02 -0.731837E-01 0.675149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.105488E-02 0.166465E-02 -0.222526E-01 + atom # 34 + Hellmann-Feynman : 0.348179E-01 0.159169E-01 0.531628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127703E-05 0.191393E-04 0.846967E-04 + Hartree pot. SCF incomplete : -0.802624E-05 0.359403E-05 0.674480E-05 + Pulay + GGA : -0.347674E-01 -0.159828E-01 -0.533988E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.412462E-04 -0.431836E-04 -0.226829E-02 + atom # 35 + Hellmann-Feynman : 0.121051E-01 -0.936439E-02 0.444773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154621E-05 -0.172342E-04 0.177903E-03 + Hartree pot. SCF incomplete : 0.160055E-05 -0.894552E-06 -0.398477E-05 + Pulay + GGA : -0.122874E-01 0.943096E-02 -0.446327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.182285E-03 0.484371E-04 -0.137925E-02 + atom # 36 + Hellmann-Feynman : -0.493815E-01 0.410607E-01 -0.459377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132248E-05 -0.476332E-05 -0.111329E-03 + Hartree pot. SCF incomplete : -0.481678E-06 -0.323374E-07 0.563547E-06 + Pulay + GGA : 0.493139E-01 -0.409353E-01 0.456712E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.693574E-04 0.120560E-03 -0.277554E-02 + atom # 37 + Hellmann-Feynman : 0.695428E-01 -0.110506E+00 0.607482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135918E-04 -0.708323E-05 0.257637E-03 + Hartree pot. SCF incomplete : 0.443056E-05 0.170303E-05 0.985401E-05 + Pulay + GGA : -0.692045E-01 0.110160E+00 -0.611745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.356329E-03 -0.351037E-03 -0.399554E-02 + atom # 38 + Hellmann-Feynman : -0.126371E-01 0.581654E-01 -0.480107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.448861E-05 -0.113401E-04 -0.217323E-03 + Hartree pot. SCF incomplete : -0.830702E-05 0.109074E-04 0.218131E-05 + Pulay + GGA : 0.125865E-01 -0.582728E-01 0.477203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.543799E-04 -0.107830E-03 -0.311867E-02 + atom # 39 + Hellmann-Feynman : -0.103882E+00 0.470029E-01 0.123710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158977E-04 -0.116767E-05 -0.130286E-03 + Hartree pot. SCF incomplete : -0.416666E-05 -0.573888E-06 -0.369343E-05 + Pulay + GGA : 0.103874E+00 -0.477087E-01 -0.125848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.278892E-04 -0.707522E-03 -0.227156E-02 + atom # 40 + Hellmann-Feynman : 0.158734E-01 -0.108559E+00 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105130E-03 0.470152E-04 0.627348E-02 + Hartree pot. SCF incomplete : 0.218252E-05 0.164561E-05 0.398912E-05 + Pulay + GGA : -0.159390E-01 0.108257E+00 0.143071E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.168601E-03 -0.253220E-03 0.858121E-01 + atom # 41 + Hellmann-Feynman : 0.869135E-01 -0.179556E+00 0.263535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161309E-04 -0.103607E-04 0.183473E-02 + Hartree pot. SCF incomplete : 0.583291E-05 0.902652E-05 -0.198488E-05 + Pulay + GGA : -0.868859E-01 0.179224E+00 -0.271766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.172694E-04 -0.333572E-03 -0.639853E-02 + atom # 42 + Hellmann-Feynman : 0.275107E-01 -0.977430E-01 -0.211401E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907409E-03 0.937222E-03 -0.693549E-02 + Hartree pot. SCF incomplete : 0.204979E-06 0.549584E-05 -0.983722E-05 + Pulay + GGA : -0.289916E-01 0.962160E-01 0.217634E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.573300E-03 -0.584199E-03 0.553817E-01 + atom # 43 + Hellmann-Feynman : 0.218565E-01 -0.330432E-02 0.192357E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843937E-04 0.180232E-03 0.533281E-02 + Hartree pot. SCF incomplete : -0.179670E-05 -0.533008E-07 0.218289E-05 + Pulay + GGA : -0.216262E-01 0.302377E-02 -0.193196E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.312912E-03 -0.100377E-03 -0.306104E-02 + atom # 44 + Hellmann-Feynman : 0.531369E-01 0.307892E-01 0.142816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204244E-03 -0.158724E-03 -0.299422E-02 + Hartree pot. SCF incomplete : -0.922472E-06 -0.299404E-06 -0.113353E-05 + Pulay + GGA : -0.513686E-01 -0.297690E-01 -0.143490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.156311E-02 0.861136E-03 -0.704011E-01 + atom # 45 + Hellmann-Feynman : 0.156543E-01 0.688113E-01 -0.108359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981904E-05 0.622353E-05 0.361487E-04 + Hartree pot. SCF incomplete : 0.403024E-07 -0.666663E-06 0.286855E-05 + Pulay + GGA : -0.156472E-01 -0.687871E-01 0.107492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.169056E-04 0.297513E-04 -0.828270E-03 + atom # 46 + Hellmann-Feynman : -0.324284E-01 -0.187254E-01 -0.191072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116794E-06 -0.288424E-07 -0.142119E-02 + Hartree pot. SCF incomplete : 0.257757E-06 0.542515E-06 -0.126811E-05 + Pulay + GGA : 0.301387E-01 0.173596E-01 0.164102E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.228926E-02 -0.136529E-02 -0.283928E-01 + atom # 47 + Hellmann-Feynman : 0.176897E-01 0.101696E-01 -0.788269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.538452E-05 -0.294502E-05 -0.220872E-03 + Hartree pot. SCF incomplete : -0.592672E-06 -0.367823E-06 0.126765E-05 + Pulay + GGA : -0.164121E-01 -0.946434E-02 0.765122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.127156E-02 0.701957E-03 -0.233669E-01 + atom # 48 + Hellmann-Feynman : 0.311307E-01 0.222209E-01 0.531612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154696E-04 -0.961498E-05 0.850851E-04 + Hartree pot. SCF incomplete : -0.902098E-06 -0.751708E-05 0.539128E-05 + Pulay + GGA : -0.311723E-01 -0.221330E-01 -0.533962E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.270357E-04 0.707784E-04 -0.225939E-02 + atom # 49 + Hellmann-Feynman : -0.262886E-01 -0.151647E-01 0.452436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703109E-05 -0.322169E-05 0.208108E-03 + Hartree pot. SCF incomplete : -0.390380E-07 0.883981E-06 -0.651771E-05 + Pulay + GGA : 0.260953E-01 0.150543E-01 -0.453910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.200322E-03 -0.112759E-03 -0.127220E-02 + atom # 50 + Hellmann-Feynman : 0.103899E+00 0.600059E-01 -0.466876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.769729E-05 -0.389305E-05 -0.104193E-03 + Hartree pot. SCF incomplete : 0.293427E-06 -0.606019E-06 0.447272E-05 + Pulay + GGA : -0.103864E+00 -0.599821E-01 0.464259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.279925E-04 0.193205E-04 -0.271641E-02 + atom # 51 + Hellmann-Feynman : -0.609746E-01 0.115459E+00 0.607580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122747E-05 0.147325E-04 0.257399E-03 + Hartree pot. SCF incomplete : -0.139455E-05 -0.283810E-05 0.736828E-06 + Pulay + GGA : 0.608013E-01 -0.114940E+00 -0.611839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.173546E-03 0.530842E-03 -0.400053E-02 + atom # 52 + Hellmann-Feynman : 0.404123E-01 0.234184E-01 -0.459876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179036E-04 0.963980E-05 -0.288362E-03 + Hartree pot. SCF incomplete : 0.167992E-05 0.435223E-06 0.144564E-05 + Pulay + GGA : -0.404547E-01 -0.234129E-01 0.456420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.228064E-04 0.155575E-04 -0.374336E-02 + atom # 53 + Hellmann-Feynman : 0.315257E-01 0.182568E-01 0.146699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509461E-05 0.188522E-05 -0.155527E-03 + Hartree pot. SCF incomplete : -0.781755E-05 -0.409029E-05 -0.132467E-04 + Pulay + GGA : -0.313781E-01 -0.181366E-01 -0.149927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.144879E-03 0.117967E-03 -0.339654E-02 + atom # 54 + Hellmann-Feynman : -0.859685E-01 0.679469E-01 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423319E-04 -0.569388E-04 0.625653E-02 + Hartree pot. SCF incomplete : 0.141685E-05 0.212237E-05 0.399544E-05 + Pulay + GGA : 0.856513E-01 -0.678404E-01 0.143069E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.358085E-03 0.516783E-04 0.858215E-01 + atom # 55 + Hellmann-Feynman : 0.226783E-01 0.129846E-01 0.184098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353943E-04 -0.222007E-04 0.200745E-02 + Hartree pot. SCF incomplete : 0.999871E-05 -0.141662E-05 0.577296E-06 + Pulay + GGA : -0.220989E-01 -0.126029E-01 -0.193281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.554024E-03 0.358072E-03 -0.717563E-02 + atom # 56 + Hellmann-Feynman : -0.389794E-01 -0.227258E-01 -0.176545E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.495398E-03 0.295299E-03 -0.656426E-02 + Hartree pot. SCF incomplete : 0.293170E-05 -0.344995E-05 -0.910916E-05 + Pulay + GGA : 0.386492E-01 0.225055E-01 0.182690E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : 0.168067E-03 0.715510E-04 0.548782E-01 + atom # 57 + Hellmann-Feynman : 0.443172E-01 -0.146242E+00 0.198090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101002E-03 0.259126E-03 0.488751E-02 + Hartree pot. SCF incomplete : -0.966755E-06 -0.221969E-06 -0.139513E-05 + Pulay + GGA : -0.420288E-01 0.140050E+00 -0.198997E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.218649E-02 -0.593219E-02 -0.419069E-02 + atom # 58 + Hellmann-Feynman : 0.110426E+00 -0.925386E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593095E-03 0.359677E-03 -0.198551E-02 + Hartree pot. SCF incomplete : -0.345034E-06 0.179231E-05 0.275136E-05 + Pulay + GGA : -0.106748E+00 0.883707E-01 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.308523E-02 -0.380637E-02 -0.671605E-01 + atom # 59 + Hellmann-Feynman : -0.581252E-01 -0.484809E-01 -0.661285E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259394E-04 0.211249E-05 0.147257E-04 + Hartree pot. SCF incomplete : 0.134724E-05 0.226689E-06 0.206539E-05 + Pulay + GGA : 0.580445E-01 0.484318E-01 0.652823E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.534602E-04 -0.467855E-04 -0.829328E-03 + atom # 60 + Hellmann-Feynman : 0.243515E-01 -0.509470E-01 -0.207016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202718E-05 -0.303058E-04 -0.143922E-02 + Hartree pot. SCF incomplete : -0.115426E-05 -0.373447E-06 0.350114E-06 + Pulay + GGA : -0.241677E-01 0.489780E-01 0.177394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.180658E-03 -0.199967E-02 -0.310610E-01 + atom # 61 + Hellmann-Feynman : 0.607048E-01 -0.445627E-01 -0.697224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149929E-05 0.269748E-05 -0.237671E-03 + Hartree pot. SCF incomplete : -0.841519E-07 0.481206E-06 0.715733E-06 + Pulay + GGA : -0.587068E-01 0.445948E-01 0.675205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.199645E-02 0.352675E-04 -0.222553E-01 + atom # 62 + Hellmann-Feynman : -0.907617E-01 -0.178337E-01 0.494519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441497E-06 0.864803E-05 0.117429E-03 + Hartree pot. SCF incomplete : 0.250537E-06 0.161836E-05 -0.533339E-05 + Pulay + GGA : 0.907156E-01 0.177986E-01 -0.496930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.454225E-04 -0.248677E-04 -0.229953E-02 + atom # 63 + Hellmann-Feynman : -0.211177E-02 0.152049E-01 0.444767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159131E-04 0.846756E-05 0.178322E-03 + Hartree pot. SCF incomplete : -0.220957E-05 0.653756E-06 -0.484202E-05 + Pulay + GGA : 0.207831E-02 -0.153930E-01 -0.446319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.515883E-04 -0.179008E-03 -0.137925E-02 + atom # 64 + Hellmann-Feynman : 0.108789E-01 -0.632666E-01 -0.459408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462463E-05 0.151469E-05 -0.111159E-03 + Hartree pot. SCF incomplete : -0.108171E-06 -0.146056E-06 0.486423E-05 + Pulay + GGA : -0.108118E-01 0.631497E-01 0.456736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.623729E-04 -0.115497E-03 -0.277840E-02 + atom # 65 + Hellmann-Feynman : 0.563232E-01 0.718813E-01 0.797805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274332E-04 0.286108E-04 0.355828E-03 + Hartree pot. SCF incomplete : -0.682194E-05 0.365508E-05 0.698099E-06 + Pulay + GGA : -0.576177E-01 -0.709846E-01 -0.799269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : -0.132873E-02 0.928971E-03 -0.110730E-02 + atom # 66 + Hellmann-Feynman : 0.439692E-01 -0.399689E-01 -0.480145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.693388E-05 0.106086E-04 -0.216516E-03 + Hartree pot. SCF incomplete : 0.774741E-05 -0.106228E-04 0.337596E-05 + Pulay + GGA : -0.441109E-01 0.399918E-01 0.477264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.140906E-03 0.229266E-04 -0.309456E-02 + atom # 67 + Hellmann-Feynman : -0.112121E-01 -0.113491E+00 0.123709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.996462E-05 -0.119857E-04 -0.131331E-03 + Hartree pot. SCF incomplete : 0.122199E-05 -0.784223E-06 -0.664387E-05 + Pulay + GGA : 0.105416E-01 0.113836E+00 -0.125842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.679233E-03 0.333094E-03 -0.227066E-02 + atom # 68 + Hellmann-Feynman : -0.241339E+00 0.348242E+00 -0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401199E-03 0.196496E-02 0.453869E-02 + Hartree pot. SCF incomplete : 0.378004E-05 -0.209833E-05 0.153579E-05 + Pulay + GGA : 0.245324E+00 -0.357619E+00 0.146238E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.439023E-02 -0.741400E-02 0.825634E-01 + atom # 69 + Hellmann-Feynman : -0.112057E+00 0.165048E+00 0.263605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139877E-04 -0.112472E-04 0.183326E-02 + Hartree pot. SCF incomplete : -0.223335E-05 -0.358792E-06 0.932558E-06 + Pulay + GGA : 0.111738E+00 -0.164801E+00 -0.271864E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.335103E-03 0.235953E-03 -0.642538E-02 + atom # 70 + Hellmann-Feynman : -0.707630E-01 0.723652E-01 -0.211396E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124683E-02 0.344823E-03 -0.694925E-02 + Hartree pot. SCF incomplete : -0.543182E-05 -0.117312E-05 0.130687E-05 + Pulay + GGA : 0.687206E-01 -0.729484E-01 0.217625E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.800962E-03 -0.239575E-03 0.553444E-01 + atom # 71 + Hellmann-Feynman : 0.108448E+00 -0.624404E-01 0.197222E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112126E-03 0.457268E-04 0.458048E-02 + Hartree pot. SCF incomplete : -0.679426E-06 0.345233E-06 0.159505E-06 + Pulay + GGA : -0.105992E+00 0.610203E-01 -0.198312E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.234333E-02 -0.137407E-02 -0.632020E-02 + atom # 72 + Hellmann-Feynman : 0.112575E+00 -0.649189E-01 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604288E-03 0.307971E-03 -0.964870E-03 + Hartree pot. SCF incomplete : -0.158164E-05 0.112740E-05 0.254469E-05 + Pulay + GGA : -0.107043E+00 0.617185E-01 -0.144768E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.492576E-02 -0.289128E-02 -0.610713E-01 + atom # 73 + Hellmann-Feynman : 0.140697E+00 -0.812613E-01 -0.107473E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.333675E-04 -0.185477E-04 -0.228232E-04 + Hartree pot. SCF incomplete : 0.116994E-05 -0.508585E-07 0.162448E-05 + Pulay + GGA : -0.140638E+00 0.812258E-01 0.976677E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.940836E-04 -0.540810E-04 -0.100176E-02 + atom # 74 + Hellmann-Feynman : 0.119638E-01 -0.773976E-01 -0.184365E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144538E-04 -0.137956E-04 -0.145551E-02 + Hartree pot. SCF incomplete : -0.342152E-06 0.369543E-06 -0.851848E-07 + Pulay + GGA : -0.107191E-01 0.741076E-01 0.153261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.125874E-02 -0.330335E-02 -0.325602E-01 + atom # 75 + Hellmann-Feynman : 0.311701E-02 -0.186500E-02 -0.670988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173675E-04 -0.988259E-05 -0.253120E-03 + Hartree pot. SCF incomplete : -0.505538E-07 0.430240E-07 0.146168E-05 + Pulay + GGA : -0.213865E-02 0.126909E-02 0.647773E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.995678E-03 -0.605745E-03 -0.234667E-01 + atom # 76 + Hellmann-Feynman : 0.838891E-02 -0.484257E-02 0.534573E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940492E-05 -0.470520E-05 0.121709E-03 + Hartree pot. SCF incomplete : 0.142380E-05 0.157401E-05 -0.429883E-05 + Pulay + GGA : -0.838647E-02 0.484051E-02 -0.537282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.132709E-04 -0.518629E-05 -0.259116E-02 + atom # 77 + Hellmann-Feynman : 0.284547E-02 -0.348180E-01 0.488889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.538626E-05 -0.124479E-05 0.210687E-03 + Hartree pot. SCF incomplete : 0.331899E-06 -0.597444E-06 -0.184157E-05 + Pulay + GGA : -0.280230E-02 0.347906E-01 -0.490563E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.381121E-04 -0.292307E-04 -0.146543E-02 + atom # 78 + Hellmann-Feynman : -0.393744E-01 0.227670E-01 -0.507600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.821096E-05 0.516719E-05 -0.126299E-03 + Hartree pot. SCF incomplete : -0.542029E-06 0.982531E-06 0.486947E-05 + Pulay + GGA : 0.394479E-01 -0.228097E-01 0.504931E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.647854E-04 -0.365156E-04 -0.279060E-02 + atom # 79 + Hellmann-Feynman : 0.177593E+00 -0.102649E+00 0.690155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142709E-04 0.123112E-04 0.359603E-03 + Hartree pot. SCF incomplete : 0.920035E-06 -0.140527E-06 0.401318E-06 + Pulay + GGA : -0.178647E+00 0.103215E+00 -0.689130E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : -0.106721E-02 0.578009E-03 0.138507E-02 + atom # 80 + Hellmann-Feynman : -0.166486E-01 0.597803E-01 -0.496902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828291E-05 0.293901E-04 -0.224830E-03 + Hartree pot. SCF incomplete : -0.114243E-05 0.240541E-05 0.453481E-05 + Pulay + GGA : 0.165413E-01 -0.595448E-01 0.494075E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.100190E-03 0.267211E-03 -0.304739E-02 + atom # 81 + Hellmann-Feynman : -0.622636E-01 0.359759E-01 0.751262E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235890E-04 0.145870E-04 -0.156170E-03 + Hartree pot. SCF incomplete : -0.209595E-05 0.499776E-06 -0.140554E-06 + Pulay + GGA : 0.613929E-01 -0.355054E-01 -0.765511E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.896338E-03 0.485572E-03 -0.158118E-02 + atom # 82 + Hellmann-Feynman : -0.455826E+01 0.263174E+01 -0.519900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100865E-01 -0.578928E-02 0.166823E-01 + Hartree pot. SCF incomplete : -0.458545E-05 0.353217E-05 -0.343667E-05 + Pulay + GGA : 0.453493E+01 -0.261829E+01 0.529459E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.132429E-01 0.765951E-02 0.112273E+00 + atom # 83 + Hellmann-Feynman : 0.197148E+00 -0.194005E+00 0.270934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175580E-03 0.267240E-04 0.205905E-02 + Hartree pot. SCF incomplete : 0.153215E-05 0.779933E-06 -0.389574E-05 + Pulay + GGA : -0.198408E+00 0.194303E+00 -0.274345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.108274E-02 0.325539E-03 -0.135565E-02 + atom # 84 + Hellmann-Feynman : -0.811840E+00 0.468520E+00 -0.120631E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141917E-03 -0.589767E-04 -0.468072E-02 + Hartree pot. SCF incomplete : -0.355901E-05 0.240208E-05 0.100226E-05 + Pulay + GGA : 0.813504E+00 -0.469521E+00 0.126562E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.180257E-02 -0.105782E-02 0.546298E-01 + atom # 85 + Hellmann-Feynman : 0.145628E+00 0.841864E-01 0.195900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327726E-03 -0.208017E-03 0.485557E-02 + Hartree pot. SCF incomplete : 0.259133E-06 -0.411743E-06 0.817174E-06 + Pulay + GGA : -0.139313E+00 -0.805436E-01 -0.197023E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.598744E-02 0.343437E-02 -0.637243E-02 + atom # 86 + Hellmann-Feynman : 0.159269E+00 -0.238495E-01 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.716703E-03 -0.197142E-03 -0.120182E-02 + Hartree pot. SCF incomplete : -0.752161E-06 -0.315659E-06 0.297723E-05 + Pulay + GGA : -0.152254E+00 0.232702E-01 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.629719E-02 -0.776807E-03 -0.623732E-01 + atom # 87 + Hellmann-Feynman : -0.140211E-01 -0.808785E-02 -0.472858E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270081E-04 0.160505E-04 0.819814E-05 + Hartree pot. SCF incomplete : 0.197205E-07 0.101936E-05 0.140603E-05 + Pulay + GGA : 0.140755E-01 0.811931E-02 0.464618E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.814292E-04 0.485282E-04 -0.814425E-03 + atom # 88 + Hellmann-Feynman : 0.729453E-01 0.283045E-01 -0.184443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191016E-04 -0.576854E-05 -0.145567E-02 + Hartree pot. SCF incomplete : -0.731133E-06 -0.859578E-09 -0.107074E-05 + Pulay + GGA : -0.695132E-01 -0.278003E-01 0.153336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.345051E-02 0.498474E-03 -0.325630E-01 + atom # 89 + Hellmann-Feynman : 0.555750E-01 -0.150959E-01 -0.673628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245941E-04 0.114265E-04 -0.254600E-03 + Hartree pot. SCF incomplete : 0.623735E-06 -0.186835E-06 0.161487E-05 + Pulay + GGA : -0.536609E-01 0.144203E-01 0.653290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.193934E-02 -0.664279E-03 -0.205908E-01 + atom # 90 + Hellmann-Feynman : -0.827726E-01 -0.478257E-01 0.510438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.910344E-05 0.516139E-05 0.126482E-03 + Hartree pot. SCF incomplete : -0.137619E-05 -0.325314E-05 -0.408790E-05 + Pulay + GGA : 0.825857E-01 0.477255E-01 -0.512836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.179091E-03 -0.982540E-04 -0.227580E-02 + atom # 91 + Hellmann-Feynman : 0.315451E-01 0.149498E-01 0.488911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.656615E-06 0.625353E-05 0.210553E-03 + Hartree pot. SCF incomplete : -0.132011E-06 -0.104557E-05 -0.362359E-05 + Pulay + GGA : -0.314977E-01 -0.149730E-01 -0.490584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.465961E-04 -0.179897E-04 -0.146587E-02 + atom # 92 + Hellmann-Feynman : -0.143854E-01 -0.716050E-01 -0.487796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818670E-05 0.110406E-04 -0.112011E-03 + Hartree pot. SCF incomplete : 0.301207E-06 -0.115433E-05 0.694643E-05 + Pulay + GGA : 0.144442E-01 0.715460E-01 0.485216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.508453E-04 -0.491107E-04 -0.268490E-02 + atom # 93 + Hellmann-Feynman : 0.430682E-01 0.247401E-01 0.817696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.563286E-05 -0.483157E-05 0.265887E-03 + Hartree pot. SCF incomplete : -0.124419E-05 -0.676225E-05 0.192922E-05 + Pulay + GGA : -0.435674E-01 -0.249910E-01 -0.818869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : -0.506010E-03 -0.262556E-03 -0.904856E-03 + atom # 94 + Hellmann-Feynman : -0.600869E-01 -0.154724E-01 -0.496846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195191E-04 -0.216097E-04 -0.225827E-03 + Hartree pot. SCF incomplete : -0.141821E-05 -0.104747E-06 -0.323228E-06 + Pulay + GGA : 0.598165E-01 0.154423E-01 0.494000E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.291413E-03 -0.517893E-04 -0.307213E-02 + atom # 95 + Hellmann-Feynman : -0.621702E-02 -0.335145E-01 0.157370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123510E-04 0.101461E-05 -0.176910E-03 + Hartree pot. SCF incomplete : 0.220201E-05 -0.127760E-05 0.255703E-06 + Pulay + GGA : 0.564241E-02 0.335524E-01 -0.159775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.560064E-03 0.376698E-04 -0.258175E-02 + atom # 96 + Hellmann-Feynman : -0.994821E+00 -0.573604E+00 -0.136837E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.506190E-02 -0.287189E-02 0.607702E-02 + Hartree pot. SCF incomplete : 0.764172E-06 0.905875E-06 0.130589E-05 + Pulay + GGA : 0.100991E+01 0.582251E+00 0.137557E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.100309E-01 0.577538E-02 0.781211E-01 + atom # 97 + Hellmann-Feynman : 0.266518E+00 -0.738013E-01 0.271184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.697252E-04 -0.162760E-03 0.205453E-02 + Hartree pot. SCF incomplete : -0.624365E-06 -0.204742E-05 -0.550623E-05 + Pulay + GGA : -0.267408E+00 0.746953E-01 -0.274569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.821131E-03 0.729222E-03 -0.133600E-02 + atom # 98 + Hellmann-Feynman : -0.258319E+00 -0.302471E-01 -0.198638E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.401644E-03 -0.177725E-02 -0.850553E-02 + Hartree pot. SCF incomplete : -0.113394E-05 -0.173206E-05 0.352920E-05 + Pulay + GGA : 0.260480E+00 0.331429E-01 0.204866E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.175827E-02 0.111685E-02 0.537823E-01 + atom # 99 + Hellmann-Feynman : 0.104576E+00 0.111771E+00 0.198087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190500E-03 -0.245412E-03 0.488739E-02 + Hartree pot. SCF incomplete : 0.843012E-06 0.658728E-07 -0.721367E-06 + Pulay + GGA : -0.100362E+00 -0.106698E+00 -0.198994E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.402356E-02 0.482760E-02 -0.418975E-02 + atom # 100 + Hellmann-Feynman : 0.589020E-01 0.150004E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493576E-03 -0.583023E-03 -0.120188E-02 + Hartree pot. SCF incomplete : -0.580403E-06 -0.242997E-06 0.153300E-05 + Pulay + GGA : -0.558970E-01 -0.143636E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.251082E-02 0.578526E-02 -0.623786E-01 + atom # 101 + Hellmann-Feynman : 0.710109E-01 -0.260359E-01 -0.661539E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139639E-04 0.224562E-04 0.146569E-04 + Hartree pot. SCF incomplete : 0.878293E-06 -0.273704E-06 0.103872E-05 + Pulay + GGA : -0.709314E-01 0.259924E-01 0.653078E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.663765E-04 -0.212852E-04 -0.830324E-03 + atom # 102 + Hellmann-Feynman : 0.609843E-01 0.490137E-01 -0.184420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465577E-05 0.191902E-04 -0.145569E-02 + Hartree pot. SCF incomplete : 0.453871E-06 -0.107500E-05 -0.410541E-06 + Pulay + GGA : -0.587966E-01 -0.463561E-01 0.153314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.219279E-02 0.267576E-02 -0.325619E-01 + atom # 103 + Hellmann-Feynman : 0.147522E-01 0.556487E-01 -0.673649E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221252E-04 0.157231E-04 -0.254622E-03 + Hartree pot. SCF incomplete : -0.260142E-06 0.529457E-06 0.172793E-05 + Pulay + GGA : -0.143524E-01 -0.537010E-01 0.653308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.421666E-03 0.196397E-02 -0.205936E-01 + atom # 104 + Hellmann-Feynman : 0.608250E-01 -0.696128E-01 0.494519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657868E-05 -0.338389E-05 0.116384E-03 + Hartree pot. SCF incomplete : -0.214916E-06 -0.155089E-05 -0.315133E-05 + Pulay + GGA : -0.607759E-01 0.696028E-01 -0.496933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.423573E-04 -0.148855E-04 -0.230054E-02 + atom # 105 + Hellmann-Feynman : 0.287505E-01 0.198320E-01 0.488909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461477E-05 -0.334747E-05 0.210316E-03 + Hartree pot. SCF incomplete : 0.125295E-06 0.940115E-06 -0.164609E-05 + Pulay + GGA : -0.287480E-01 -0.197785E-01 -0.490586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.716263E-05 0.510946E-04 -0.146808E-02 + atom # 106 + Hellmann-Feynman : -0.692058E-01 0.233163E-01 -0.487722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552201E-05 -0.133297E-04 -0.111869E-03 + Hartree pot. SCF incomplete : -0.203200E-05 -0.417441E-06 0.271503E-05 + Pulay + GGA : 0.691850E-01 -0.232294E-01 0.485145E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.173725E-04 0.731348E-04 -0.268619E-02 + atom # 107 + Hellmann-Feynman : -0.904784E-01 0.127841E-01 0.797812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825191E-05 -0.327309E-04 0.357824E-03 + Hartree pot. SCF incomplete : -0.210085E-05 -0.606895E-06 0.364823E-05 + Pulay + GGA : 0.903075E-01 -0.143088E-01 -0.799287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.181244E-03 -0.155804E-02 -0.111329E-02 + atom # 108 + Hellmann-Feynman : -0.434079E-01 -0.442950E-01 -0.496814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279750E-04 -0.709702E-05 -0.225820E-03 + Hartree pot. SCF incomplete : 0.544903E-06 -0.129529E-05 0.291329E-05 + Pulay + GGA : 0.432398E-01 0.440933E-01 0.493968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.195482E-03 -0.210073E-03 -0.306932E-02 + atom # 109 + Hellmann-Feynman : -0.321464E-01 0.113493E-01 0.157436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964787E-05 0.746599E-05 -0.176101E-03 + Hartree pot. SCF incomplete : 0.190972E-05 0.277230E-06 -0.509887E-05 + Pulay + GGA : 0.318624E-01 -0.118219E-01 -0.159835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.272454E-03 -0.464877E-03 -0.258023E-02 + atom # 110 + Hellmann-Feynman : -0.181546E+00 -0.383366E+00 -0.145469E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184579E-02 -0.613493E-03 0.456804E-02 + Hartree pot. SCF incomplete : 0.173974E-05 0.222156E-05 0.326815E-05 + Pulay + GGA : 0.187678E+00 0.391727E+00 0.146248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.428815E-02 0.774920E-02 0.823914E-01 + atom # 111 + Hellmann-Feynman : 0.695635E-01 0.267296E+00 0.271175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106098E-03 0.143622E-03 0.206565E-02 + Hartree pot. SCF incomplete : -0.116097E-05 0.137093E-05 -0.449437E-05 + Pulay + GGA : -0.692267E-01 -0.268485E+00 -0.274598E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.229524E-03 -0.104429E-02 -0.136138E-02 + atom # 112 + Hellmann-Feynman : -0.155132E+00 -0.208865E+00 -0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175326E-02 0.552671E-03 -0.851134E-02 + Hartree pot. SCF incomplete : -0.398980E-06 -0.303753E-05 0.159181E-05 + Pulay + GGA : 0.158775E+00 0.209233E+00 0.204915E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.188942E-02 0.917382E-03 0.538040E-01 + atom # 113 + Hellmann-Feynman : -0.125724E-04 0.193373E+00 0.187524E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137685E-07 -0.294752E-03 0.539389E-02 + Hartree pot. SCF incomplete : 0.611299E-06 0.902874E-06 0.731904E-06 + Pulay + GGA : 0.112554E-04 -0.186727E+00 -0.188508E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.719400E-06 0.635309E-02 -0.444809E-02 + atom # 114 + Hellmann-Feynman : 0.251379E-01 0.142063E+00 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504844E-04 -0.754732E-03 -0.198561E-02 + Hartree pot. SCF incomplete : -0.466649E-06 -0.225156E-05 0.171558E-05 + Pulay + GGA : -0.233713E-01 -0.136790E+00 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.171573E-02 0.451595E-02 -0.671572E-01 + atom # 115 + Hellmann-Feynman : 0.301316E-05 0.276597E-01 -0.113941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.664858E-08 -0.150416E-04 0.248705E-04 + Hartree pot. SCF incomplete : -0.307893E-06 0.844417E-06 0.132516E-05 + Pulay + GGA : -0.285260E-05 -0.275579E-01 0.113045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.140679E-06 0.875986E-04 -0.870253E-03 + atom # 116 + Hellmann-Feynman : -0.241308E-04 0.136317E+00 -0.209852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.344000E-08 0.178739E-05 -0.145780E-02 + Hartree pot. SCF incomplete : -0.364180E-06 -0.529439E-06 0.454394E-06 + Pulay + GGA : 0.232186E-04 -0.132181E+00 0.178846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.127291E-05 0.413708E-02 -0.324632E-01 + atom # 117 + Hellmann-Feynman : 0.826894E-02 0.748710E-01 -0.697166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132011E-05 -0.238306E-05 -0.237904E-03 + Hartree pot. SCF incomplete : -0.209445E-06 -0.918399E-06 0.212245E-05 + Pulay + GGA : -0.932257E-02 -0.732022E-01 0.675149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.105515E-02 0.166547E-02 -0.222529E-01 + atom # 118 + Hellmann-Feynman : -0.949488E-05 0.761310E-01 0.560101E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264826E-08 -0.111197E-04 0.101487E-03 + Hartree pot. SCF incomplete : 0.533588E-06 -0.189156E-05 0.334417E-06 + Pulay + GGA : 0.811900E-05 -0.761230E-01 -0.562527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.844939E-06 -0.498529E-05 -0.232443E-02 + atom # 119 + Hellmann-Feynman : -0.258085E-05 -0.444162E-02 0.448630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.639790E-08 -0.357195E-05 0.209131E-03 + Hartree pot. SCF incomplete : -0.306889E-07 -0.707489E-06 -0.249057E-05 + Pulay + GGA : 0.314754E-05 0.447271E-02 -0.450231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.529605E-06 0.268100E-04 -0.139417E-02 + atom # 120 + Hellmann-Feynman : 0.493889E-01 0.410663E-01 -0.459385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133046E-05 -0.476364E-05 -0.111335E-03 + Hartree pot. SCF incomplete : 0.316071E-06 -0.932821E-06 0.145168E-05 + Pulay + GGA : -0.493224E-01 -0.409387E-01 0.456720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.682164E-04 0.121914E-03 -0.277460E-02 + atom # 121 + Hellmann-Feynman : 0.468131E-05 -0.119755E+00 0.715359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141853E-07 -0.534672E-04 0.331074E-03 + Hartree pot. SCF incomplete : -0.581389E-06 0.820114E-05 0.255493E-04 + Pulay + GGA : -0.629303E-05 0.118200E+00 -0.717479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.217892E-05 -0.159968E-02 -0.176424E-02 + atom # 122 + Hellmann-Feynman : -0.932469E-05 0.183060E-01 -0.486366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609806E-08 -0.203252E-04 -0.228814E-03 + Hartree pot. SCF incomplete : 0.118885E-05 0.101176E-06 -0.133576E-05 + Pulay + GGA : 0.690239E-05 -0.185433E-01 0.483785E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.122735E-05 -0.257526E-03 -0.281095E-02 + atom # 123 + Hellmann-Feynman : 0.103925E+00 0.470077E-01 0.123703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158691E-04 -0.117664E-05 -0.130287E-03 + Hartree pot. SCF incomplete : 0.175389E-05 -0.910208E-06 -0.405987E-05 + Pulay + GGA : -0.103917E+00 -0.477127E-01 -0.125840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.261689E-04 -0.707062E-03 -0.227066E-02 + atom # 124 + Hellmann-Feynman : -0.374134E-04 -0.412321E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.621577E-06 0.775988E-04 0.669206E-02 + Hartree pot. SCF incomplete : 0.107187E-06 0.109779E-05 0.811307E-06 + Pulay + GGA : 0.220468E-04 0.405000E-01 0.142326E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.158810E-04 -0.653429E-03 0.859811E-01 + atom # 125 + Hellmann-Feynman : 0.231191E-04 -0.117738E+00 0.368368E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121962E-06 -0.140311E-03 0.207940E-02 + Hartree pot. SCF incomplete : -0.388941E-06 0.207757E-04 -0.485197E-05 + Pulay + GGA : -0.208542E-04 0.115968E+00 -0.373876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.175404E-05 -0.188984E-02 -0.343320E-02 + atom # 126 + Hellmann-Feynman : -0.273380E-01 -0.976765E-01 -0.211412E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.905872E-03 0.936874E-03 -0.693552E-02 + Hartree pot. SCF incomplete : -0.775051E-06 0.589782E-05 -0.936781E-05 + Pulay + GGA : 0.289099E-01 0.961471E-01 0.217646E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.665262E-03 -0.586549E-03 0.553950E-01 + atom # 127 + Hellmann-Feynman : 0.205215E-01 0.119813E-01 0.193414E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400959E-05 -0.165357E-04 0.554329E-02 + Hartree pot. SCF incomplete : 0.172806E-05 0.250961E-05 0.390083E-05 + Pulay + GGA : -0.196859E-01 -0.115041E-01 -0.194086E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.841384E-03 0.463180E-03 -0.117870E-02 + atom # 128 + Hellmann-Feynman : 0.127038E-04 0.232194E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.764270E-09 -0.222131E-03 -0.346929E-02 + Hartree pot. SCF incomplete : -0.687445E-06 -0.173985E-05 -0.378954E-06 + Pulay + GGA : -0.118823E-04 -0.224943E+00 -0.142687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.133322E-06 0.702664E-02 -0.731037E-01 + atom # 129 + Hellmann-Feynman : -0.179218E+00 -0.103454E+00 -0.113001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272732E-04 -0.150325E-04 0.380750E-04 + Hartree pot. SCF incomplete : 0.714643E-06 0.890302E-06 0.192997E-05 + Pulay + GGA : 0.179059E+00 0.103360E+00 0.111944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.186099E-03 -0.107815E-03 -0.101724E-02 + atom # 130 + Hellmann-Feynman : 0.474356E-01 0.575692E-01 -0.155503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387327E-05 0.633970E-05 -0.145277E-02 + Hartree pot. SCF incomplete : -0.573544E-06 0.291045E-06 -0.155920E-05 + Pulay + GGA : -0.451931E-01 -0.561285E-01 0.129364E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.223801E-02 0.144732E-02 -0.275925E-01 + atom # 131 + Hellmann-Feynman : 0.108865E-04 -0.364668E-01 -0.756839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.533939E-08 0.216796E-05 -0.246186E-03 + Hartree pot. SCF incomplete : -0.199473E-06 -0.889248E-06 0.245353E-05 + Pulay + GGA : -0.950029E-05 0.367564E-01 0.736846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.118141E-05 0.290916E-03 -0.202363E-01 + atom # 132 + Hellmann-Feynman : -0.840954E-01 -0.485416E-01 0.516756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705178E-05 -0.305701E-05 0.124097E-03 + Hartree pot. SCF incomplete : -0.197320E-05 -0.938079E-07 -0.106565E-05 + Pulay + GGA : 0.839812E-01 0.484787E-01 -0.519053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.123134E-03 -0.659825E-04 -0.217315E-02 + atom # 133 + Hellmann-Feynman : 0.108484E-01 0.551458E-03 0.456074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671705E-05 0.481979E-05 0.215639E-03 + Hartree pot. SCF incomplete : 0.137913E-05 -0.105231E-05 -0.292883E-05 + Pulay + GGA : -0.108131E-01 -0.437576E-03 -0.457700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.434202E-04 0.117649E-03 -0.141332E-02 + atom # 134 + Hellmann-Feynman : 0.800146E-05 -0.128558E+00 -0.435426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196705E-08 0.591648E-05 -0.958909E-04 + Hartree pot. SCF incomplete : -0.626198E-06 0.139728E-06 0.235699E-06 + Pulay + GGA : -0.751349E-05 0.128476E+00 0.432933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.140189E-06 -0.765186E-04 -0.258965E-02 + atom # 135 + Hellmann-Feynman : -0.202130E-01 -0.116960E-01 0.672921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129585E-04 -0.565082E-05 0.322798E-03 + Hartree pot. SCF incomplete : 0.856793E-06 -0.632318E-05 0.151231E-04 + Pulay + GGA : 0.200523E-01 0.116265E-01 -0.675443E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.172763E-03 -0.814742E-04 -0.218343E-02 + atom # 136 + Hellmann-Feynman : -0.763135E-01 0.536173E-01 -0.523325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634634E-05 0.135638E-04 -0.240792E-03 + Hartree pot. SCF incomplete : -0.129286E-04 0.575788E-07 -0.814284E-06 + Pulay + GGA : 0.763939E-01 -0.538217E-01 0.520496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : 0.738677E-04 -0.190720E-03 -0.307107E-02 + atom # 137 + Hellmann-Feynman : 0.220524E-04 -0.186931E+00 0.163915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426708E-08 -0.181888E-04 -0.135553E-03 + Hartree pot. SCF incomplete : -0.200625E-05 0.110327E-05 -0.314617E-05 + Pulay + GGA : -0.217373E-04 0.186344E+00 -0.165741E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.168688E-05 -0.604614E-03 -0.196430E-02 + atom # 138 + Hellmann-Feynman : -0.135052E-01 -0.792389E-02 -0.143602E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.947153E-04 0.960754E-04 0.545351E-02 + Hartree pot. SCF incomplete : -0.178460E-05 -0.178275E-05 0.225582E-06 + Pulay + GGA : 0.134636E-01 0.789351E-02 0.144406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.513230E-04 0.639147E-04 0.857620E-01 + atom # 139 + Hellmann-Feynman : 0.387043E-01 -0.100907E+00 0.245920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499102E-04 -0.860910E-04 0.206540E-02 + Hartree pot. SCF incomplete : 0.487090E-05 0.238878E-06 -0.555900E-05 + Pulay + GGA : -0.385925E-01 0.100204E+00 -0.253372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.166514E-03 -0.788707E-03 -0.539183E-02 + atom # 140 + Hellmann-Feynman : 0.663622E-04 -0.647750E-01 -0.187231E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.661898E-06 -0.546905E-05 -0.642008E-02 + Hartree pot. SCF incomplete : 0.225572E-05 -0.738606E-05 -0.170181E-04 + Pulay + GGA : -0.239400E-04 0.641471E-01 0.193404E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.453398E-04 -0.640837E-03 0.552919E-01 + atom # 141 + Hellmann-Feynman : 0.167299E+00 -0.964217E-01 0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239227E-03 0.119262E-03 0.539391E-02 + Hartree pot. SCF incomplete : 0.161812E-05 -0.115131E-05 -0.147674E-05 + Pulay + GGA : -0.161542E+00 0.930958E-01 -0.188510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.551931E-02 -0.320774E-02 -0.444605E-02 + atom # 142 + Hellmann-Feynman : 0.200848E+00 -0.115904E+00 0.141989E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157112E-03 0.495972E-04 -0.346941E-02 + Hartree pot. SCF incomplete : -0.208740E-05 0.145302E-05 0.187892E-05 + Pulay + GGA : -0.194575E+00 0.112274E+00 -0.142686E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.611400E-02 -0.357878E-02 -0.731113E-01 + atom # 143 + Hellmann-Feynman : 0.240103E-01 -0.138568E-01 -0.113953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138035E-04 0.879362E-05 0.247105E-04 + Hartree pot. SCF incomplete : 0.652632E-06 -0.694567E-06 0.173599E-05 + Pulay + GGA : -0.239214E-01 0.138062E-01 0.113057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.757634E-04 -0.425415E-04 -0.869539E-03 + atom # 144 + Hellmann-Feynman : 0.736073E-01 0.123323E-01 -0.155492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363200E-05 -0.657914E-05 -0.145275E-02 + Hartree pot. SCF incomplete : 0.353422E-06 -0.554376E-06 -0.504196E-07 + Pulay + GGA : -0.711994E-01 -0.111719E-01 0.129352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.241188E-02 0.115325E-02 -0.275926E-01 + atom # 145 + Hellmann-Feynman : -0.316176E-01 0.182346E-01 -0.756866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173237E-05 -0.807279E-06 -0.246171E-03 + Hartree pot. SCF incomplete : -0.110789E-05 0.887345E-06 0.183152E-05 + Pulay + GGA : 0.318967E-01 -0.184265E-01 0.736874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.279731E-03 -0.191832E-03 -0.202359E-01 + atom # 146 + Hellmann-Feynman : 0.660084E-01 -0.380379E-01 0.560083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101347E-04 0.593701E-05 0.101598E-03 + Hartree pot. SCF incomplete : -0.685709E-06 0.587625E-06 -0.383652E-05 + Pulay + GGA : -0.660124E-01 0.380389E-01 -0.562499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.147698E-04 0.750646E-05 -0.231816E-02 + atom # 147 + Hellmann-Feynman : 0.592718E-02 0.917852E-02 0.456100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.692980E-05 0.440865E-05 0.215587E-03 + Hartree pot. SCF incomplete : 0.852922E-06 0.131754E-05 -0.519700E-05 + Pulay + GGA : -0.581412E-02 -0.920357E-02 -0.457724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.120835E-03 -0.193190E-04 -0.141389E-02 + atom # 148 + Hellmann-Feynman : -0.111389E+00 0.643416E-01 -0.435450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477102E-05 -0.276609E-05 -0.958707E-04 + Hartree pot. SCF incomplete : 0.162593E-05 0.171909E-05 0.249769E-05 + Pulay + GGA : 0.111314E+00 -0.643019E-01 0.432948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.683238E-04 0.386145E-04 -0.259543E-02 + atom # 149 + Hellmann-Feynman : -0.103720E+00 0.598648E-01 0.715459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492870E-04 0.283153E-04 0.327892E-03 + Hartree pot. SCF incomplete : 0.352065E-05 0.499852E-06 0.232274E-05 + Pulay + GGA : 0.102339E+00 -0.590882E-01 -0.717548E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.142660E-02 0.805356E-03 -0.175834E-02 + atom # 150 + Hellmann-Feynman : 0.826796E-02 -0.927998E-01 -0.523379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143560E-04 -0.967363E-06 -0.241915E-03 + Hartree pot. SCF incomplete : -0.655625E-05 -0.904862E-05 0.249881E-05 + Pulay + GGA : -0.843093E-02 0.929880E-01 0.520546E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.155170E-03 0.178117E-03 -0.307268E-02 + atom # 151 + Hellmann-Feynman : -0.161901E+00 0.935787E-01 0.163947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164893E-04 0.931420E-05 -0.136326E-03 + Hartree pot. SCF incomplete : -0.310546E-05 0.165902E-05 -0.535159E-05 + Pulay + GGA : 0.161377E+00 -0.932895E-01 -0.165784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.544269E-03 0.300237E-03 -0.197885E-02 + atom # 152 + Hellmann-Feynman : -0.354368E-01 0.202791E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.294000E-04 0.203907E-04 0.668765E-02 + Hartree pot. SCF incomplete : -0.138931E-05 0.137971E-05 0.505633E-05 + Pulay + GGA : 0.347877E-01 -0.199125E-01 0.142326E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.621024E-03 0.388365E-03 0.860146E-01 + atom # 153 + Hellmann-Feynman : -0.680292E-01 0.838918E-01 0.245995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511844E-04 0.876348E-04 0.206424E-02 + Hartree pot. SCF incomplete : 0.919761E-05 -0.939856E-05 -0.328821E-05 + Pulay + GGA : 0.674363E-01 -0.834000E-01 -0.253462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.634875E-03 0.570045E-03 -0.540573E-02 + atom # 154 + Hellmann-Feynman : -0.559274E-01 0.321475E-01 -0.187240E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161929E-04 0.261983E-04 -0.641981E-02 + Hartree pot. SCF incomplete : 0.871498E-06 -0.119899E-05 -0.190345E-05 + Pulay + GGA : 0.554369E-01 -0.318592E-01 0.193409E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.505870E-03 0.313321E-03 0.552659E-01 + atom # 155 + Hellmann-Feynman : 0.148956E+00 0.349382E-01 0.198081E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291380E-03 -0.704986E-04 0.488764E-02 + Hartree pot. SCF incomplete : -0.343560E-06 0.778593E-06 -0.830202E-06 + Pulay + GGA : -0.142453E+00 -0.338295E-01 -0.198989E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.621142E-02 0.103900E-02 -0.419133E-02 + atom # 156 + Hellmann-Feynman : 0.135514E+00 -0.491926E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643565E-03 0.272238E-03 -0.198581E-02 + Hartree pot. SCF incomplete : -0.264725E-05 -0.822490E-06 0.244408E-05 + Pulay + GGA : -0.130068E+00 0.480835E-01 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.479950E-02 -0.837640E-03 -0.671587E-01 + atom # 157 + Hellmann-Feynman : 0.129224E-01 0.745501E-01 -0.660962E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118868E-04 -0.225623E-04 0.145727E-04 + Hartree pot. SCF incomplete : 0.146454E-06 -0.836684E-06 0.167457E-05 + Pulay + GGA : -0.129202E-01 -0.744567E-01 0.652490E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.143046E-04 0.699350E-04 -0.830949E-03 + atom # 158 + Hellmann-Feynman : 0.117985E+00 -0.681708E-01 -0.209852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164645E-05 -0.100981E-05 -0.145768E-02 + Hartree pot. SCF incomplete : -0.939387E-06 0.736521E-06 0.478822E-06 + Pulay + GGA : -0.114366E+00 0.660378E-01 0.178848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.361944E-02 -0.213330E-02 -0.324616E-01 + atom # 159 + Hellmann-Feynman : 0.690169E-01 -0.303431E-01 -0.697153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279928E-05 0.314031E-06 -0.237805E-03 + Hartree pot. SCF incomplete : -0.513607E-06 -0.257903E-06 0.191702E-05 + Pulay + GGA : -0.680713E-01 0.285503E-01 0.675138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.942281E-03 -0.179282E-02 -0.222510E-01 + atom # 160 + Hellmann-Feynman : -0.299166E-01 0.875306E-01 0.494549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.625352E-05 -0.429171E-05 0.116617E-03 + Hartree pot. SCF incomplete : -0.196670E-05 0.270519E-05 -0.577348E-05 + Pulay + GGA : 0.299252E-01 -0.874732E-01 -0.496967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.334730E-06 0.558287E-04 -0.230689E-02 + atom # 161 + Hellmann-Feynman : -0.384415E-02 0.218676E-02 0.448611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345210E-05 0.249770E-05 0.208774E-03 + Hartree pot. SCF incomplete : -0.113178E-05 0.147000E-05 -0.518846E-05 + Pulay + GGA : 0.386924E-02 -0.220126E-02 -0.450205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.205046E-04 -0.105267E-04 -0.139042E-02 + atom # 162 + Hellmann-Feynman : 0.602858E-01 0.222451E-01 -0.459405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349747E-05 0.331363E-05 -0.111433E-03 + Hartree pot. SCF incomplete : 0.100084E-05 0.113810E-05 0.501423E-05 + Pulay + GGA : -0.601510E-01 -0.222439E-01 0.456733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.132284E-03 0.564821E-05 -0.277896E-02 + atom # 163 + Hellmann-Feynman : -0.340282E-01 -0.848614E-01 0.797907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362499E-04 0.999135E-05 0.352977E-03 + Hartree pot. SCF incomplete : -0.512254E-05 0.360192E-05 -0.764277E-06 + Pulay + GGA : 0.326047E-01 0.855029E-01 -0.799365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : -0.146492E-02 0.655078E-03 -0.110572E-02 + atom # 164 + Hellmann-Feynman : 0.159043E-01 -0.915947E-02 -0.486390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176729E-04 0.102108E-04 -0.229131E-03 + Hartree pot. SCF incomplete : 0.199958E-05 0.421941E-06 0.266652E-05 + Pulay + GGA : -0.161305E-01 0.927457E-02 0.483802E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.241875E-03 0.125729E-03 -0.281371E-02 + atom # 165 + Hellmann-Feynman : 0.928114E-01 0.664674E-01 0.123682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554512E-05 0.134675E-04 -0.132575E-03 + Hartree pot. SCF incomplete : 0.189246E-05 0.102478E-05 -0.519633E-05 + Pulay + GGA : -0.934441E-01 -0.660859E-01 -0.125827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : -0.625257E-03 0.395994E-03 -0.228316E-02 + atom # 166 + Hellmann-Feynman : -0.422489E+00 0.347574E-01 -0.145453E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144044E-02 -0.125692E-02 0.455738E-02 + Hartree pot. SCF incomplete : 0.371181E-05 -0.187161E-05 0.813268E-06 + Pulay + GGA : 0.432555E+00 -0.335255E-01 0.146234E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.862894E-02 -0.268691E-04 0.825980E-01 + atom # 167 + Hellmann-Feynman : -0.101995E+00 0.587468E-01 0.368501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121313E-03 0.699534E-04 0.207297E-02 + Hartree pot. SCF incomplete : -0.197368E-05 0.116443E-05 -0.310794E-05 + Pulay + GGA : 0.100412E+00 -0.578473E-01 -0.374009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.170627E-02 0.970606E-03 -0.343805E-02 + atom # 168 + Hellmann-Feynman : -0.982078E-01 0.250047E-01 -0.211396E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345976E-03 -0.122369E-02 -0.693276E-02 + Hartree pot. SCF incomplete : -0.226227E-05 0.500218E-05 0.291398E-05 + Pulay + GGA : 0.976869E-01 -0.229454E-01 0.217625E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.177193E-03 0.840607E-03 0.553613E-01 + atom # 169 + Hellmann-Feynman : 0.830092E-01 -0.239664E-01 0.190941E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289454E-03 -0.267875E-03 0.524210E-02 + Hartree pot. SCF incomplete : 0.657574E-07 -0.180426E-05 0.134600E-06 + Pulay + GGA : -0.792163E-01 0.239084E-01 -0.191966E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.350349E-02 -0.327678E-03 -0.500420E-02 + atom # 170 + Hellmann-Feynman : 0.165388E+00 0.728394E-02 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355819E-03 -0.767126E-04 -0.271775E-02 + Hartree pot. SCF incomplete : -0.827493E-06 0.168345E-05 0.206117E-05 + Pulay + GGA : -0.159895E+00 -0.643750E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.513619E-02 0.771413E-03 -0.735403E-01 + atom # 171 + Hellmann-Feynman : 0.270505E-02 -0.703863E-01 -0.163272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335852E-07 0.136199E-04 0.170626E-04 + Hartree pot. SCF incomplete : 0.611625E-06 -0.766690E-06 0.221812E-05 + Pulay + GGA : -0.264720E-02 0.703576E-01 0.162317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.585003E-04 -0.158901E-04 -0.936007E-03 + atom # 172 + Hellmann-Feynman : 0.563833E-01 0.434185E-02 -0.207015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251667E-04 0.168518E-04 -0.143928E-02 + Hartree pot. SCF incomplete : -0.210438E-06 0.117034E-05 -0.977482E-06 + Pulay + GGA : -0.546193E-01 -0.358274E-02 0.177394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.178894E-02 0.777131E-03 -0.310608E-01 + atom # 173 + Hellmann-Feynman : -0.813172E-03 -0.297457E-01 -0.665880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.413301E-05 -0.234160E-05 -0.251842E-03 + Hartree pot. SCF incomplete : -0.744192E-06 0.497900E-06 0.220496E-05 + Pulay + GGA : 0.751112E-03 0.286885E-01 0.648159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.586711E-04 -0.105905E-02 -0.179708E-01 + atom # 174 + Hellmann-Feynman : 0.719349E-02 -0.564158E-01 0.426970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.651897E-05 0.603966E-05 0.114237E-03 + Hartree pot. SCF incomplete : 0.567217E-06 -0.272391E-05 -0.475059E-05 + Pulay + GGA : -0.722297E-02 0.563852E-01 -0.429436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.354355E-04 -0.272118E-04 -0.235697E-02 + atom # 175 + Hellmann-Feynman : -0.141445E-01 -0.578248E-02 0.444768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144485E-04 0.105205E-04 0.178168E-03 + Hartree pot. SCF incomplete : -0.122496E-05 0.583011E-06 -0.371884E-05 + Pulay + GGA : 0.142926E-01 0.590669E-02 -0.446322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.132437E-03 0.135320E-03 -0.137963E-02 + atom # 176 + Hellmann-Feynman : -0.614204E-01 -0.333036E-01 -0.414655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328109E-05 -0.276450E-05 -0.116999E-03 + Hartree pot. SCF incomplete : 0.970526E-07 -0.408243E-07 0.610033E-05 + Pulay + GGA : 0.614053E-01 0.333288E-01 0.412398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.182899E-04 0.224132E-04 -0.236848E-02 + atom # 177 + Hellmann-Feynman : -0.746376E-01 -0.145381E-01 0.765724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236824E-04 -0.104050E-04 0.224319E-03 + Hartree pot. SCF incomplete : 0.153368E-05 -0.176996E-05 -0.101665E-05 + Pulay + GGA : 0.748582E-01 0.146591E-01 -0.770405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.245775E-03 0.108815E-03 -0.445733E-02 + atom # 178 + Hellmann-Feynman : 0.567730E-01 -0.181250E-01 -0.480058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112463E-04 -0.405241E-06 -0.217719E-03 + Hartree pot. SCF incomplete : 0.271030E-05 -0.162902E-05 0.325370E-05 + Pulay + GGA : -0.568405E-01 0.182509E-01 0.477144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : -0.760824E-04 0.123864E-03 -0.312889E-02 + atom # 179 + Hellmann-Feynman : -0.288673E-01 -0.188191E-01 0.186533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820499E-05 -0.173462E-04 -0.181085E-03 + Hartree pot. SCF incomplete : 0.135238E-05 -0.181607E-05 -0.190750E-05 + Pulay + GGA : 0.288139E-01 0.187632E-01 -0.190111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.438286E-04 -0.750281E-04 -0.376112E-02 + atom # 180 + Hellmann-Feynman : -0.110799E+00 -0.544602E-01 -0.142711E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.846007E-04 -0.151999E-02 0.901045E-02 + Hartree pot. SCF incomplete : -0.310978E-05 0.945342E-06 0.104606E-05 + Pulay + GGA : 0.113190E+00 0.568853E-01 0.143469E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.230373E-02 0.905968E-03 0.848043E-01 + atom # 181 + Hellmann-Feynman : -0.198913E+00 0.145333E-01 0.263632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.851210E-06 0.200566E-04 0.183552E-02 + Hartree pot. SCF incomplete : 0.515971E-06 0.587539E-06 -0.162944E-05 + Pulay + GGA : 0.198595E+00 -0.143565E-01 -0.271859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.317485E-03 0.197477E-03 -0.639326E-02 + atom # 182 + Hellmann-Feynman : 0.159024E-01 -0.165626E-01 -0.190210E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.870052E-04 -0.779540E-03 -0.656637E-02 + Hartree pot. SCF incomplete : -0.231467E-05 0.118995E-05 0.598333E-06 + Pulay + GGA : -0.152777E-01 0.170407E-01 0.196238E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.535419E-03 -0.300277E-03 0.537208E-01 + atom # 183 + Hellmann-Feynman : 0.206352E-01 0.841034E-01 0.190942E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360574E-03 -0.144885E-03 0.524190E-02 + Hartree pot. SCF incomplete : -0.759566E-06 0.181730E-06 0.744295E-06 + Pulay + GGA : -0.187869E-01 -0.807917E-01 -0.191967E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.148701E-02 0.316699E-02 -0.500478E-02 + atom # 184 + Hellmann-Feynman : 0.877351E-01 0.507563E-01 0.144643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433773E-03 -0.291107E-03 -0.225792E-02 + Hartree pot. SCF incomplete : -0.261216E-06 0.145269E-06 0.237774E-05 + Pulay + GGA : -0.836325E-01 -0.483855E-01 -0.145251E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.366859E-02 0.207985E-02 -0.630129E-01 + atom # 185 + Hellmann-Feynman : -0.596281E-01 0.375264E-01 -0.163336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113768E-04 -0.594172E-05 0.171260E-04 + Hartree pot. SCF incomplete : -0.125227E-05 0.456942E-06 0.161921E-05 + Pulay + GGA : 0.596326E-01 -0.374614E-01 0.162382E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.146169E-04 0.595454E-04 -0.935117E-03 + atom # 186 + Hellmann-Feynman : 0.120140E-01 0.690112E-02 -0.158993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273042E-04 0.156362E-04 -0.144195E-02 + Hartree pot. SCF incomplete : -0.525193E-06 -0.256263E-06 -0.594976E-06 + Pulay + GGA : -0.115066E-01 -0.665241E-02 0.132379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.534182E-03 0.264096E-03 -0.280567E-01 + atom # 187 + Hellmann-Feynman : -0.293443E-01 -0.169773E-01 -0.668973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849114E-05 -0.482017E-05 -0.256852E-03 + Hartree pot. SCF incomplete : 0.334004E-06 -0.697943E-07 0.408604E-06 + Pulay + GGA : 0.288100E-01 0.166366E-01 0.647803E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.542437E-03 -0.345542E-03 -0.214263E-01 + atom # 188 + Hellmann-Feynman : -0.452659E-01 0.344417E-01 0.426965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249247E-05 -0.965964E-05 0.114477E-03 + Hartree pot. SCF incomplete : 0.251347E-06 0.189226E-05 -0.309689E-05 + Pulay + GGA : 0.452146E-01 -0.344409E-01 -0.429434E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.484928E-04 -0.692381E-05 -0.235690E-02 + atom # 189 + Hellmann-Feynman : -0.317691E-01 -0.183745E-01 0.503983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121361E-04 -0.700152E-05 0.200714E-03 + Hartree pot. SCF incomplete : 0.950792E-07 -0.490236E-07 -0.306960E-05 + Pulay + GGA : 0.318841E-01 0.184423E-01 -0.505499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.102919E-03 0.606677E-04 -0.131875E-02 + atom # 190 + Hellmann-Feynman : 0.995528E-02 0.570271E-02 -0.389303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148634E-04 -0.918677E-05 -0.106860E-03 + Hartree pot. SCF incomplete : 0.200966E-05 -0.456648E-06 0.280571E-05 + Pulay + GGA : -0.991469E-02 -0.567454E-02 0.386969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.277366E-04 0.185320E-04 -0.243832E-02 + atom # 191 + Hellmann-Feynman : -0.499736E-01 -0.573224E-01 0.765736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.235196E-05 0.251538E-04 0.225097E-03 + Hartree pot. SCF incomplete : 0.311011E-05 -0.526132E-06 -0.107034E-05 + Pulay + GGA : 0.501572E-01 0.574834E-01 -0.770419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.189091E-03 0.185640E-03 -0.445927E-02 + atom # 192 + Hellmann-Feynman : 0.144483E-01 0.830093E-02 -0.495988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117235E-04 0.512823E-05 -0.216107E-03 + Hartree pot. SCF incomplete : -0.284379E-06 0.755345E-06 0.462341E-05 + Pulay + GGA : -0.145748E-01 -0.835870E-02 0.492872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : -0.115051E-03 -0.518827E-04 -0.332687E-02 + atom # 193 + Hellmann-Feynman : -0.363474E-01 -0.209565E-01 0.106472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527991E-06 -0.901321E-06 -0.218254E-03 + Hartree pot. SCF incomplete : -0.134658E-05 -0.338475E-06 -0.300647E-05 + Pulay + GGA : 0.362576E-01 0.209207E-01 -0.110132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.906570E-04 -0.370144E-04 -0.388084E-02 + atom # 194 + Hellmann-Feynman : -0.102620E+00 -0.689402E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139526E-02 0.747681E-03 0.900725E-02 + Hartree pot. SCF incomplete : -0.196919E-06 -0.120398E-05 0.471466E-05 + Pulay + GGA : 0.105896E+00 0.698946E-01 0.143465E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.188078E-02 0.170080E-02 0.847690E-01 + atom # 195 + Hellmann-Feynman : -0.152068E+00 -0.879038E-01 0.213862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247176E-03 0.142346E-03 0.172751E-02 + Hartree pot. SCF incomplete : 0.406183E-06 -0.619727E-06 -0.126939E-05 + Pulay + GGA : 0.152626E+00 0.882411E-01 -0.222607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.805318E-03 0.478972E-03 -0.701851E-02 + atom # 196 + Hellmann-Feynman : -0.430155E-01 -0.251973E-01 -0.184219E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109305E-02 -0.609449E-03 -0.741185E-02 + Hartree pot. SCF incomplete : 0.162499E-05 -0.892930E-06 0.118686E-05 + Pulay + GGA : 0.444737E-01 0.259939E-01 0.190369E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.366803E-03 0.186257E-03 0.540940E-01 + atom # 197 + Hellmann-Feynman : -0.792911E-02 0.208193E-01 0.192347E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214696E-03 -0.453375E-04 0.533293E-02 + Hartree pot. SCF incomplete : -0.473861E-06 0.835848E-06 0.236231E-05 + Pulay + GGA : 0.805766E-02 -0.204883E-01 -0.193187E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.866203E-04 0.286458E-03 -0.306775E-02 + atom # 198 + Hellmann-Feynman : 0.889123E-01 0.139778E+00 0.142316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208888E-03 -0.331294E-03 -0.271797E-02 + Hartree pot. SCF incomplete : 0.313665E-06 -0.248598E-05 0.175420E-05 + Pulay + GGA : -0.854348E-01 -0.135439E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.326891E-02 0.400453E-02 -0.735475E-01 + atom # 199 + Hellmann-Feynman : -0.674180E-01 -0.208272E-01 -0.108403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.944601E-05 0.639160E-05 0.361642E-04 + Hartree pot. SCF incomplete : 0.362217E-06 0.138538E-05 0.144638E-05 + Pulay + GGA : 0.673928E-01 0.208214E-01 0.107536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.343155E-04 0.194563E-05 -0.829544E-03 + atom # 200 + Hellmann-Feynman : 0.319186E-01 0.467360E-01 -0.206914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272060E-04 0.131641E-04 -0.143932E-02 + Hartree pot. SCF incomplete : 0.875310E-06 -0.159465E-05 -0.375117E-06 + Pulay + GGA : -0.303441E-01 -0.456483E-01 0.177296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.160255E-02 0.109927E-02 -0.310582E-01 + atom # 201 + Hellmann-Feynman : -0.261279E-01 0.141290E-01 -0.665857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123744E-06 0.477645E-05 -0.251640E-03 + Hartree pot. SCF incomplete : 0.121132E-06 -0.766217E-06 0.142912E-05 + Pulay + GGA : 0.252083E-01 -0.137018E-01 0.648137E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.919325E-03 0.431175E-03 -0.179700E-01 + atom # 202 + Hellmann-Feynman : -0.348016E-01 0.159175E-01 0.531634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125279E-05 0.191347E-04 0.846945E-04 + Hartree pot. SCF incomplete : 0.658460E-05 0.374492E-05 0.715485E-05 + Pulay + GGA : 0.347523E-01 -0.159830E-01 -0.533996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.414815E-04 -0.425921E-04 -0.226929E-02 + atom # 203 + Hellmann-Feynman : -0.120912E-01 -0.934513E-02 0.444774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155399E-05 -0.172238E-04 0.177916E-03 + Hartree pot. SCF incomplete : -0.133867E-05 -0.211462E-05 -0.317096E-05 + Pulay + GGA : 0.122726E-01 0.941310E-02 -0.446329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.181686E-03 0.486387E-04 -0.138031E-02 + atom # 204 + Hellmann-Feynman : -0.595546E-01 -0.364720E-01 -0.414624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360743E-05 -0.207972E-05 -0.116757E-03 + Hartree pot. SCF incomplete : -0.320113E-06 0.119402E-05 0.450067E-05 + Pulay + GGA : 0.595654E-01 0.364524E-01 0.412370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.694916E-05 -0.204877E-04 -0.236620E-02 + atom # 205 + Hellmann-Feynman : -0.695645E-01 -0.110529E+00 0.607490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135844E-04 -0.705258E-05 0.257686E-03 + Hartree pot. SCF incomplete : -0.461177E-05 0.710942E-05 0.129440E-04 + Pulay + GGA : 0.692243E-01 0.110175E+00 -0.611758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.358342E-03 -0.353889E-03 -0.399774E-02 + atom # 206 + Hellmann-Feynman : 0.126356E-01 0.581685E-01 -0.480099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.450248E-05 -0.113463E-04 -0.217317E-03 + Hartree pot. SCF incomplete : 0.738964E-05 0.100141E-04 0.191136E-05 + Pulay + GGA : -0.125850E-01 -0.582739E-01 0.477197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.534862E-04 -0.106787E-03 -0.311780E-02 + atom # 207 + Hellmann-Feynman : -0.308514E-01 -0.154529E-01 0.186559E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105997E-04 0.135878E-04 -0.180129E-03 + Hartree pot. SCF incomplete : 0.119463E-05 0.417049E-05 -0.131913E-04 + Pulay + GGA : 0.307427E-01 0.154754E-01 -0.190133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.118101E-03 0.403308E-04 -0.376725E-02 + atom # 208 + Hellmann-Feynman : -0.160610E-01 -0.108557E+00 -0.142276E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104225E-03 0.465968E-04 0.627273E-02 + Hartree pot. SCF incomplete : -0.102827E-05 -0.101356E-05 0.271928E-05 + Pulay + GGA : 0.160783E-01 0.108265E+00 0.143071E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.120512E-03 -0.246701E-03 0.857778E-01 + atom # 209 + Hellmann-Feynman : -0.868834E-01 -0.179495E+00 0.263451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159314E-04 -0.101642E-04 0.183463E-02 + Hartree pot. SCF incomplete : -0.656489E-05 0.105774E-04 -0.120589E-05 + Pulay + GGA : 0.868623E-01 0.179156E+00 -0.271677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.117129E-04 -0.338796E-03 -0.639298E-02 + atom # 210 + Hellmann-Feynman : -0.630720E-02 0.217484E-01 -0.190193E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.737911E-03 0.335803E-03 -0.657241E-02 + Hartree pot. SCF incomplete : -0.981150E-06 0.772435E-07 -0.304628E-05 + Pulay + GGA : 0.707266E-02 -0.215013E-01 0.196226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.265665E-04 0.582950E-03 0.537536E-01 + atom # 211 + Hellmann-Feynman : -0.205343E-01 0.120180E-01 0.193414E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405589E-05 -0.164979E-04 0.554332E-02 + Hartree pot. SCF incomplete : -0.133116E-06 -0.369481E-06 0.580477E-05 + Pulay + GGA : 0.196965E-01 -0.115364E-01 -0.194086E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.841934E-03 0.464781E-03 -0.117906E-02 + atom # 212 + Hellmann-Feynman : -0.531575E-01 0.307947E-01 0.142817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204268E-03 -0.158746E-03 -0.299406E-02 + Hartree pot. SCF incomplete : 0.176216E-05 -0.817319E-06 -0.422077E-06 + Pulay + GGA : 0.513878E-01 -0.297738E-01 -0.143491E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.156368E-02 0.861299E-03 -0.704005E-01 + atom # 213 + Hellmann-Feynman : 0.179218E+00 -0.103482E+00 -0.113010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272828E-04 -0.150403E-04 0.380847E-04 + Hartree pot. SCF incomplete : 0.292952E-07 0.139737E-06 0.145332E-05 + Pulay + GGA : -0.179059E+00 0.103390E+00 0.111953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.186453E-03 -0.107099E-03 -0.101816E-02 + atom # 214 + Hellmann-Feynman : -0.474402E-01 0.575877E-01 -0.155496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.387060E-05 0.633581E-05 -0.145277E-02 + Hartree pot. SCF incomplete : 0.604878E-06 0.113816E-05 -0.234902E-05 + Pulay + GGA : 0.451958E-01 -0.561478E-01 0.129358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.223990E-02 0.144742E-02 -0.275926E-01 + atom # 215 + Hellmann-Feynman : -0.176835E-01 0.101765E-01 -0.788274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537621E-05 -0.294905E-05 -0.220873E-03 + Hartree pot. SCF incomplete : 0.362963E-06 -0.188166E-06 0.193543E-05 + Pulay + GGA : 0.164077E-01 -0.947108E-02 0.765126E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.127012E-02 0.702298E-03 -0.233665E-01 + atom # 216 + Hellmann-Feynman : 0.841091E-01 -0.485474E-01 0.516762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704040E-05 -0.307019E-05 0.124087E-03 + Hartree pot. SCF incomplete : 0.177185E-05 -0.954038E-06 0.181045E-05 + Pulay + GGA : -0.839956E-01 0.484852E-01 -0.519062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.122325E-03 -0.661644E-04 -0.217352E-02 + atom # 217 + Hellmann-Feynman : -0.108311E-01 0.547992E-03 0.456091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671378E-05 0.481453E-05 0.215650E-03 + Hartree pot. SCF incomplete : -0.878519E-06 -0.180436E-06 -0.364225E-05 + Pulay + GGA : 0.107946E-01 -0.433904E-03 -0.457716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.440481E-04 0.118723E-03 -0.141323E-02 + atom # 218 + Hellmann-Feynman : -0.103900E+00 0.600153E-01 -0.466896E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770460E-05 -0.388757E-05 -0.104209E-03 + Hartree pot. SCF incomplete : 0.963723E-06 -0.916397E-06 0.281056E-05 + Pulay + GGA : 0.103862E+00 -0.599916E-01 0.464283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.297323E-04 0.189239E-04 -0.271498E-02 + atom # 219 + Hellmann-Feynman : 0.201674E-01 -0.117047E-01 0.672910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129340E-04 -0.566446E-05 0.322717E-03 + Hartree pot. SCF incomplete : 0.738389E-05 -0.328572E-05 0.270703E-04 + Pulay + GGA : -0.200183E-01 0.116324E-01 -0.675444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.169418E-03 -0.812911E-04 -0.218465E-02 + atom # 220 + Hellmann-Feynman : 0.763099E-01 0.536266E-01 -0.523313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.633294E-05 0.135569E-04 -0.240777E-03 + Hartree pot. SCF incomplete : 0.128135E-04 0.540536E-06 -0.322518E-05 + Pulay + GGA : -0.763910E-01 -0.538310E-01 0.520484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : -0.746781E-04 -0.190249E-03 -0.307248E-02 + atom # 221 + Hellmann-Feynman : -0.315309E-01 0.182558E-01 0.146645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512196E-05 0.191500E-05 -0.155579E-03 + Hartree pot. SCF incomplete : 0.872056E-05 -0.301280E-05 -0.112833E-04 + Pulay + GGA : 0.313811E-01 -0.181387E-01 -0.149873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.146227E-03 0.116027E-03 -0.339449E-02 + atom # 222 + Hellmann-Feynman : 0.133894E-01 -0.792693E-02 -0.143603E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957172E-04 0.958420E-04 0.545321E-02 + Hartree pot. SCF incomplete : 0.107748E-05 -0.257985E-06 -0.411399E-05 + Pulay + GGA : -0.133792E-01 0.789358E-02 0.144406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.844512E-04 0.622383E-04 0.857486E-01 + atom # 223 + Hellmann-Feynman : -0.386801E-01 -0.100920E+00 0.245897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500554E-04 -0.860243E-04 0.206533E-02 + Hartree pot. SCF incomplete : 0.639296E-06 0.664265E-05 -0.557198E-05 + Pulay + GGA : 0.385598E-01 0.100209E+00 -0.253345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.169744E-03 -0.790375E-03 -0.538889E-02 + atom # 224 + Hellmann-Feynman : 0.391520E-01 -0.227563E-01 -0.176549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494056E-03 0.295547E-03 -0.656451E-02 + Hartree pot. SCF incomplete : -0.517920E-05 0.363695E-05 -0.180897E-04 + Pulay + GGA : -0.387288E-01 0.225290E-01 0.182697E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : -0.760635E-04 0.718719E-04 0.549001E-01 + atom # 225 + Hellmann-Feynman : 0.246974E-04 -0.235358E-01 0.193416E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102827E-07 -0.234217E-04 0.554355E-02 + Hartree pot. SCF incomplete : -0.134374E-05 -0.261789E-05 0.457967E-05 + Pulay + GGA : -0.219551E-04 0.225686E-01 -0.194089E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.140884E-05 -0.993266E-03 -0.117640E-02 + atom # 226 + Hellmann-Feynman : -0.200795E+00 -0.115888E+00 0.141990E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157091E-03 0.495859E-04 -0.346944E-02 + Hartree pot. SCF incomplete : 0.213520E-06 0.148533E-05 -0.125676E-05 + Pulay + GGA : 0.194526E+00 0.112259E+00 -0.142686E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.611166E-02 -0.357807E-02 -0.731110E-01 + atom # 227 + Hellmann-Feynman : -0.265429E-04 0.206965E+00 -0.113012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387881E-08 0.320914E-04 0.383426E-04 + Hartree pot. SCF incomplete : 0.370266E-06 -0.138071E-05 0.524118E-06 + Pulay + GGA : 0.266494E-04 -0.206778E+00 0.111954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.472829E-06 0.217439E-03 -0.101925E-02 + atom # 228 + Hellmann-Feynman : 0.157314E-04 -0.213348E-04 -0.306170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.872325E-09 -0.267865E-07 -0.142389E-02 + Hartree pot. SCF incomplete : -0.250363E-06 0.112925E-06 -0.302620E-05 + Pulay + GGA : -0.148769E-04 -0.234545E-04 0.275618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.603316E-06 -0.447032E-04 -0.319794E-01 + atom # 229 + Hellmann-Feynman : 0.316392E-01 0.182340E-01 -0.756866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173968E-05 -0.804753E-06 -0.246180E-03 + Hartree pot. SCF incomplete : 0.337370E-06 0.720283E-06 0.323397E-05 + Pulay + GGA : -0.319150E-01 -0.184262E-01 0.736875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.277196E-03 -0.192319E-03 -0.202344E-01 + atom # 230 + Hellmann-Feynman : -0.389068E-05 0.970737E-01 0.516834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.382153E-07 0.736534E-05 0.123147E-03 + Hartree pot. SCF incomplete : 0.639808E-06 0.143653E-05 -0.256775E-05 + Pulay + GGA : 0.451270E-05 -0.969374E-01 -0.519129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.122361E-05 0.145154E-03 -0.217517E-02 + atom # 231 + Hellmann-Feynman : 0.245845E-05 0.902690E-07 0.492242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587078E-08 0.628570E-06 0.233615E-03 + Hartree pot. SCF incomplete : -0.552862E-06 0.690996E-06 -0.237726E-05 + Pulay + GGA : -0.167240E-05 -0.688535E-06 -0.494042E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.227318E-06 0.721299E-06 -0.156842E-02 + atom # 232 + Hellmann-Feynman : 0.111385E+00 0.643293E-01 -0.435453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475097E-05 -0.276909E-05 -0.958948E-04 + Hartree pot. SCF incomplete : -0.173358E-05 0.230085E-05 0.202194E-05 + Pulay + GGA : -0.111312E+00 -0.642896E-01 0.432952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.667121E-04 0.392243E-04 -0.259478E-02 + atom # 233 + Hellmann-Feynman : -0.288089E-04 0.233265E-01 0.672977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164258E-07 0.171613E-04 0.322255E-03 + Hartree pot. SCF incomplete : 0.591847E-05 0.150983E-05 0.161419E-04 + Pulay + GGA : 0.204682E-04 -0.231526E-01 -0.675498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.243873E-05 0.192570E-03 -0.218245E-02 + atom # 234 + Hellmann-Feynman : -0.789469E-05 -0.161102E-04 -0.558566E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.340859E-07 -0.240532E-06 -0.221120E-03 + Hartree pot. SCF incomplete : -0.441684E-06 0.945252E-06 -0.999475E-06 + Pulay + GGA : 0.814293E-05 0.213399E-04 0.555747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.227528E-06 0.593444E-05 -0.304109E-02 + atom # 235 + Hellmann-Feynman : 0.161905E+00 0.935580E-01 0.163895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164599E-04 0.927307E-05 -0.136357E-03 + Hartree pot. SCF incomplete : 0.128484E-05 0.215271E-05 -0.293465E-05 + Pulay + GGA : -0.161382E+00 -0.932667E-01 -0.165737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.540694E-03 0.302722E-03 -0.198136E-02 + atom # 236 + Hellmann-Feynman : -0.594008E-04 0.154650E-01 -0.143602E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.687184E-06 -0.693578E-04 0.545564E-02 + Hartree pot. SCF incomplete : 0.971809E-06 0.251214E-05 0.604184E-07 + Pulay + GGA : 0.404313E-04 -0.154404E-01 0.144405E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.186849E-04 -0.422471E-04 0.857606E-01 + atom # 237 + Hellmann-Feynman : -0.550142E-05 -0.769411E-04 0.214507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140989E-06 0.226586E-05 0.193786E-02 + Hartree pot. SCF incomplete : 0.188735E-04 -0.107261E-04 -0.618126E-05 + Pulay + GGA : -0.150007E-04 0.993669E-04 -0.221561E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.176959E-05 0.139656E-04 -0.512219E-02 + atom # 238 + Hellmann-Feynman : 0.560605E-01 0.321499E-01 -0.187237E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175048E-04 0.262279E-04 -0.641997E-02 + Hartree pot. SCF incomplete : 0.850910E-05 0.137071E-05 -0.168998E-04 + Pulay + GGA : -0.554885E-01 -0.318660E-01 0.193408E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.597984E-03 0.311516E-03 0.552767E-01 + atom # 239 + Hellmann-Feynman : 0.139334E-01 -0.170450E-01 0.192344E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130392E-03 -0.191324E-03 0.533310E-02 + Hartree pot. SCF incomplete : -0.516889E-06 0.205546E-05 0.338871E-05 + Pulay + GGA : -0.135771E-01 0.169820E-01 -0.193185E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.225472E-03 -0.252274E-03 -0.306766E-02 + atom # 240 + Hellmann-Feynman : -0.550782E-05 -0.612415E-01 0.142816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355292E-08 0.194865E-03 -0.299399E-02 + Hartree pot. SCF incomplete : 0.274545E-06 0.862967E-06 -0.259798E-05 + Pulay + GGA : 0.532148E-05 0.591977E-01 -0.143490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.846481E-07 -0.184806E-02 -0.704036E-01 + atom # 241 + Hellmann-Feynman : -0.517613E-01 -0.479995E-01 -0.108396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327156E-07 -0.106043E-04 0.355544E-04 + Hartree pot. SCF incomplete : -0.100467E-06 0.293728E-06 0.530903E-06 + Pulay + GGA : 0.517472E-01 0.479812E-01 0.107533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.141360E-04 -0.286662E-04 -0.826764E-03 + atom # 242 + Hellmann-Feynman : 0.261039E-01 -0.698797E-01 -0.155418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.749474E-05 0.774268E-07 -0.145277E-02 + Hartree pot. SCF incomplete : 0.602403E-06 -0.170113E-06 -0.834295E-06 + Pulay + GGA : -0.259438E-01 0.671532E-01 0.129282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.168239E-03 -0.272659E-02 -0.275897E-01 + atom # 243 + Hellmann-Feynman : 0.103127E-04 -0.203766E-01 -0.788253E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173502E-08 0.665868E-05 -0.221130E-03 + Hartree pot. SCF incomplete : 0.187834E-06 0.700711E-08 0.290423E-05 + Pulay + GGA : -0.937838E-05 0.188744E-01 0.765107E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.112392E-05 -0.149547E-02 -0.233645E-01 + atom # 244 + Hellmann-Feynman : -0.365324E-02 -0.381145E-01 0.531663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167803E-04 -0.950240E-05 0.835804E-04 + Hartree pot. SCF incomplete : 0.136268E-05 0.287646E-05 -0.454149E-05 + Pulay + GGA : 0.356934E-02 0.381199E-01 -0.534016E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.657536E-04 -0.119584E-05 -0.227381E-02 + atom # 245 + Hellmann-Feynman : -0.501766E-02 -0.968261E-02 0.456085E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351165E-06 -0.734745E-05 0.215246E-03 + Hartree pot. SCF incomplete : -0.104734E-05 -0.209874E-05 -0.251603E-05 + Pulay + GGA : 0.509747E-02 0.960068E-02 -0.457711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.791145E-04 -0.913758E-04 -0.141350E-02 + atom # 246 + Hellmann-Feynman : 0.681992E-05 -0.120013E+00 -0.466900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.854949E-08 0.829173E-05 -0.105424E-03 + Hartree pot. SCF incomplete : 0.799015E-06 -0.915865E-06 0.583311E-05 + Pulay + GGA : -0.842452E-05 0.119978E+00 0.464279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.797041E-06 -0.284681E-04 -0.272055E-02 + atom # 247 + Hellmann-Feynman : -0.130563E+00 -0.492182E-02 0.607566E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132283E-04 -0.654103E-05 0.256680E-03 + Hartree pot. SCF incomplete : -0.148733E-05 0.284421E-05 0.621556E-06 + Pulay + GGA : 0.130074E+00 0.483778E-02 -0.611810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.503601E-03 -0.877359E-04 -0.398659E-02 + atom # 248 + Hellmann-Feynman : 0.845511E-01 0.393287E-01 -0.523367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808748E-05 -0.128859E-04 -0.242641E-03 + Hartree pot. SCF incomplete : -0.140672E-05 0.104560E-05 0.377983E-05 + Pulay + GGA : -0.847740E-01 -0.392797E-01 0.520518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : -0.216217E-03 0.371016E-04 -0.308828E-02 + atom # 249 + Hellmann-Feynman : 0.136551E-05 -0.363961E-01 0.146626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237814E-07 -0.593311E-05 -0.157003E-03 + Hartree pot. SCF incomplete : -0.199574E-06 0.527336E-05 -0.605036E-05 + Pulay + GGA : -0.908512E-06 0.362274E-01 -0.149872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.233638E-06 -0.169375E-03 -0.340960E-02 + atom # 250 + Hellmann-Feynman : -0.101881E+00 0.404040E-01 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.548178E-04 0.125762E-03 0.627094E-02 + Hartree pot. SCF incomplete : -0.610426E-06 -0.258022E-05 0.327925E-05 + Pulay + GGA : 0.101614E+00 -0.401974E-01 0.143070E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.212840E-03 0.329812E-03 0.858188E-01 + atom # 251 + Hellmann-Feynman : -0.106799E+00 0.169244E-01 0.245971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101974E-03 0.303952E-05 0.206412E-02 + Hartree pot. SCF incomplete : 0.119358E-04 -0.263891E-05 -0.532485E-05 + Pulay + GGA : 0.106096E+00 -0.166461E-01 -0.253422E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.792675E-03 0.278663E-03 -0.539161E-02 + atom # 252 + Hellmann-Feynman : 0.625564E-04 0.450882E-01 -0.176562E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.910798E-06 -0.550948E-03 -0.656282E-02 + Hartree pot. SCF incomplete : 0.460295E-05 -0.708501E-06 -0.762743E-05 + Pulay + GGA : -0.230831E-04 -0.446725E-01 0.182706E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.449870E-04 -0.135976E-03 0.548671E-01 + atom # 253 + Hellmann-Feynman : 0.257409E-05 -0.606960E-01 0.200685E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912798E-08 -0.171308E-03 0.540363E-02 + Hartree pot. SCF incomplete : -0.557626E-06 -0.103256E-05 0.614935E-06 + Pulay + GGA : -0.260391E-05 0.582982E-01 -0.201236E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.596569E-06 -0.257014E-02 -0.110516E-03 + atom # 254 + Hellmann-Feynman : -0.165362E+00 0.730708E-02 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355759E-03 -0.767341E-04 -0.271801E-02 + Hartree pot. SCF incomplete : 0.110173E-05 0.110051E-05 0.668858E-06 + Pulay + GGA : 0.159869E+00 -0.645925E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.513563E-02 0.772192E-03 -0.735399E-01 + atom # 255 + Hellmann-Feynman : -0.103550E-04 -0.642781E-01 -0.151867E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.483032E-09 -0.538743E-05 0.314543E-04 + Hartree pot. SCF incomplete : -0.185696E-06 -0.125630E-05 0.707538E-06 + Pulay + GGA : 0.101357E-04 0.643107E-01 0.150963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.404466E-06 0.259930E-04 -0.871266E-03 + atom # 256 + Hellmann-Feynman : -0.170327E-05 0.374170E-01 -0.191063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.464973E-08 -0.116510E-06 -0.142122E-02 + Hartree pot. SCF incomplete : -0.328807E-07 -0.254290E-07 -0.249640E-05 + Pulay + GGA : 0.134804E-05 -0.348177E-01 0.164095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.383455E-06 0.259916E-02 -0.283913E-01 + atom # 257 + Hellmann-Feynman : 0.831212E-03 -0.297435E-01 -0.665896E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413596E-05 -0.234937E-05 -0.251848E-03 + Hartree pot. SCF incomplete : 0.162432E-06 0.835750E-07 0.303608E-05 + Pulay + GGA : -0.768787E-03 0.286863E-01 0.648174E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.584518E-04 -0.105940E-02 -0.179706E-01 + atom # 258 + Hellmann-Feynman : -0.191351E-05 -0.638074E-01 0.407611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.526576E-08 -0.147256E-04 0.498931E-04 + Hartree pot. SCF incomplete : 0.705099E-06 -0.340694E-05 -0.455350E-05 + Pulay + GGA : 0.129166E-05 0.638243E-01 -0.409950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.885134E-07 -0.126722E-05 -0.229361E-02 + atom # 259 + Hellmann-Feynman : 0.111597E-04 0.303185E-01 0.452470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856551E-08 0.799005E-05 0.208391E-03 + Hartree pot. SCF incomplete : -0.248459E-06 0.852734E-06 -0.354559E-05 + Pulay + GGA : -0.110991E-04 -0.300952E-01 -0.453951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.196480E-06 0.232169E-03 -0.127609E-02 + atom # 260 + Hellmann-Feynman : 0.614090E-01 -0.333271E-01 -0.414660E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328378E-05 -0.277126E-05 -0.116989E-03 + Hartree pot. SCF incomplete : -0.282385E-07 -0.302623E-06 0.736565E-05 + Pulay + GGA : -0.613939E-01 0.333524E-01 0.412401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.183806E-04 0.221988E-04 -0.236885E-02 + atom # 261 + Hellmann-Feynman : -0.568606E-05 0.150667E-03 0.582182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204897E-08 -0.607669E-05 0.363550E-03 + Hartree pot. SCF incomplete : -0.733087E-06 0.297322E-05 0.974586E-06 + Pulay + GGA : 0.581972E-05 -0.336409E-03 -0.586444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.597378E-06 -0.188846E-03 -0.389702E-02 + atom # 262 + Hellmann-Feynman : 0.130897E-04 -0.466082E-01 -0.459829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592926E-08 -0.218000E-04 -0.288823E-03 + Hartree pot. SCF incomplete : 0.593037E-06 -0.921077E-06 0.221105E-05 + Pulay + GGA : -0.135706E-04 0.466631E-01 0.456361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.106198E-06 0.321581E-04 -0.375476E-02 + atom # 263 + Hellmann-Feynman : 0.288646E-01 -0.188210E-01 0.186552E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819588E-05 -0.173419E-04 -0.181045E-03 + Hartree pot. SCF incomplete : -0.767733E-06 -0.177691E-05 -0.320374E-05 + Pulay + GGA : -0.288145E-01 0.187651E-01 -0.190129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.411856E-04 -0.749811E-04 -0.376119E-02 + atom # 264 + Hellmann-Feynman : -0.545209E-04 -0.131869E+00 -0.143054E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178676E-06 -0.241376E-03 0.596962E-02 + Hartree pot. SCF incomplete : 0.218103E-05 -0.128428E-05 0.195541E-05 + Pulay + GGA : -0.193228E-05 0.132193E+00 0.143851E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.540935E-04 0.813122E-04 0.856572E-01 + atom # 265 + Hellmann-Feynman : -0.699619E-05 -0.261532E-01 0.184157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133223E-06 0.455949E-04 0.200852E-02 + Hartree pot. SCF incomplete : 0.666105E-05 -0.725767E-05 -0.271100E-05 + Pulay + GGA : 0.704326E-06 0.255088E-01 -0.193325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.235962E-06 -0.606052E-03 -0.716187E-02 + atom # 266 + Hellmann-Feynman : -0.157531E-01 -0.165613E-01 -0.190208E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888901E-04 -0.779610E-03 -0.656622E-02 + Hartree pot. SCF incomplete : 0.301275E-06 -0.123753E-05 -0.103802E-05 + Pulay + GGA : 0.152117E-01 0.170338E-01 0.196236E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : -0.452229E-03 -0.308400E-03 0.537148E-01 + atom # 267 + Hellmann-Feynman : -0.675000E-02 -0.376656E-02 0.182335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145457E-03 -0.102656E-03 0.545917E-02 + Hartree pot. SCF incomplete : 0.881753E-06 0.148949E-05 -0.111093E-05 + Pulay + GGA : 0.769816E-02 0.431114E-02 -0.183266E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.803580E-03 0.443417E-03 -0.385230E-02 + atom # 268 + Hellmann-Feynman : -0.809639E-06 -0.310791E-01 0.144418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322619E-07 -0.283882E-03 -0.303052E-02 + Hartree pot. SCF incomplete : -0.175337E-06 -0.864199E-06 0.372057E-05 + Pulay + GGA : 0.641783E-06 0.307940E-01 -0.145030E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.375455E-06 -0.569823E-03 -0.641845E-01 + atom # 269 + Hellmann-Feynman : -0.118810E-02 -0.681037E-03 -0.124847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283535E-05 0.202556E-05 0.414539E-04 + Hartree pot. SCF incomplete : -0.478901E-06 0.601845E-06 0.290558E-05 + Pulay + GGA : 0.126175E-02 0.722540E-03 0.124166E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.760062E-04 0.441307E-04 -0.636361E-03 + atom # 270 + Hellmann-Feynman : 0.447534E-01 -0.328594E-01 -0.240185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110893E-04 -0.164022E-04 -0.142652E-02 + Hartree pot. SCF incomplete : -0.186329E-07 -0.100995E-05 0.279902E-06 + Pulay + GGA : -0.423080E-01 0.316344E-01 0.210720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.243425E-02 -0.124234E-02 -0.308920E-01 + atom # 271 + Hellmann-Feynman : 0.230004E-05 -0.632073E-01 -0.642739E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461718E-08 0.350527E-05 -0.262357E-03 + Hartree pot. SCF incomplete : -0.236841E-06 0.608446E-07 0.788291E-06 + Pulay + GGA : -0.261187E-05 0.620647E-01 0.625818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.553295E-06 -0.113909E-02 -0.171827E-01 + atom # 272 + Hellmann-Feynman : -0.830392E-01 -0.478907E-01 0.421671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511838E-05 -0.355920E-05 0.605959E-04 + Hartree pot. SCF incomplete : 0.608669E-06 0.436227E-06 -0.429890E-05 + Pulay + GGA : 0.829681E-01 0.478565E-01 -0.424040E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.755634E-04 -0.372883E-04 -0.231241E-02 + atom # 273 + Hellmann-Feynman : 0.301330E-02 -0.432224E-01 0.462676E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.860546E-05 -0.137854E-04 0.188946E-03 + Hartree pot. SCF incomplete : -0.168601E-05 0.124468E-05 -0.299747E-05 + Pulay + GGA : -0.294144E-02 0.432178E-01 -0.463954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.615683E-04 -0.171493E-04 -0.109232E-02 + atom # 274 + Hellmann-Feynman : -0.211339E-04 -0.211981E-01 -0.384734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.857941E-09 0.119475E-04 -0.124761E-03 + Hartree pot. SCF incomplete : -0.456556E-06 -0.143795E-05 0.328148E-05 + Pulay + GGA : 0.220738E-04 0.212842E-01 0.382617E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : 0.482455E-06 0.966637E-04 -0.223909E-02 + atom # 275 + Hellmann-Feynman : 0.406148E-02 0.229286E-02 0.627209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646487E-05 0.577648E-05 0.363709E-03 + Hartree pot. SCF incomplete : 0.104574E-05 -0.323178E-05 0.117566E-05 + Pulay + GGA : -0.402163E-02 -0.225649E-02 -0.631275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.473551E-04 0.389154E-04 -0.370078E-02 + atom # 276 + Hellmann-Feynman : 0.782667E-02 -0.290742E-01 -0.417727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388629E-05 0.109885E-04 -0.237183E-03 + Hartree pot. SCF incomplete : -0.936080E-06 -0.156597E-05 0.274693E-05 + Pulay + GGA : -0.791176E-02 0.290820E-01 0.414447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.899072E-04 0.172939E-04 -0.351516E-02 + atom # 277 + Hellmann-Feynman : -0.617125E-05 -0.301788E-01 0.115717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251823E-08 0.211004E-04 -0.140777E-03 + Hartree pot. SCF incomplete : -0.153973E-06 -0.209643E-05 -0.525326E-06 + Pulay + GGA : 0.467182E-05 0.301124E-01 -0.119217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.165591E-05 -0.474547E-04 -0.364062E-02 + atom # 278 + Hellmann-Feynman : -0.756549E-01 -0.438247E-01 -0.144776E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443309E-03 -0.217804E-03 0.547903E-02 + Hartree pot. SCF incomplete : -0.369654E-06 0.100307E-05 0.361429E-06 + Pulay + GGA : 0.763486E-01 0.443003E-01 0.145576E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : 0.249980E-03 0.258775E-03 0.855122E-01 + atom # 279 + Hellmann-Feynman : -0.608675E-01 -0.393430E-01 0.235789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434655E-04 0.257912E-04 0.204368E-02 + Hartree pot. SCF incomplete : 0.234198E-05 0.864199E-07 -0.360342E-05 + Pulay + GGA : 0.609989E-01 0.390935E-01 -0.244271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : 0.902483E-04 -0.223582E-03 -0.644292E-02 + atom # 280 + Hellmann-Feynman : 0.649135E-04 -0.172358E-01 -0.179771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.573636E-06 -0.177764E-03 -0.649733E-02 + Hartree pot. SCF incomplete : -0.266857E-05 0.247962E-05 0.166325E-05 + Pulay + GGA : -0.269699E-04 0.170979E-01 0.185870E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.358486E-04 -0.313233E-03 0.544908E-01 + atom # 281 + Hellmann-Feynman : -0.526926E-01 0.305926E-01 0.200685E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132280E-03 0.575799E-04 0.540369E-02 + Hartree pot. SCF incomplete : 0.711019E-06 0.431803E-07 0.350141E-06 + Pulay + GGA : 0.506163E-01 -0.293987E-01 -0.201237E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.220787E-02 0.125154E-02 -0.113328E-03 + atom # 282 + Hellmann-Feynman : -0.270073E-01 0.156697E-01 0.144418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210470E-03 0.803622E-04 -0.303026E-02 + Hartree pot. SCF incomplete : -0.575940E-06 -0.304308E-06 0.402133E-05 + Pulay + GGA : 0.267579E-01 -0.155269E-01 -0.145030E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.460498E-03 0.222775E-03 -0.641840E-01 + atom # 283 + Hellmann-Feynman : -0.556918E-01 0.321675E-01 -0.151892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496290E-05 0.372430E-05 0.320939E-04 + Hartree pot. SCF incomplete : -0.529295E-06 0.271389E-06 0.192106E-05 + Pulay + GGA : 0.557199E-01 -0.321831E-01 0.150985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.225606E-04 -0.116477E-04 -0.872238E-03 + atom # 284 + Hellmann-Feynman : -0.606697E-02 0.552548E-01 -0.240130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196282E-04 -0.150733E-05 -0.142640E-02 + Hartree pot. SCF incomplete : -0.395482E-06 -0.123880E-06 0.370044E-06 + Pulay + GGA : 0.626510E-02 -0.525845E-01 0.210665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.178107E-03 0.266865E-02 -0.308909E-01 + atom # 285 + Hellmann-Feynman : -0.547229E-01 0.315804E-01 -0.642710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317907E-05 -0.163159E-05 -0.262243E-03 + Hartree pot. SCF incomplete : -0.198893E-06 -0.254564E-06 0.120209E-05 + Pulay + GGA : 0.537610E-01 -0.310555E-01 0.625789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.958861E-03 0.522952E-03 -0.171817E-01 + atom # 286 + Hellmann-Feynman : -0.553186E-01 0.319901E-01 0.407619E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124687E-04 0.729209E-05 0.502492E-04 + Hartree pot. SCF incomplete : -0.626879E-05 0.223901E-05 0.667545E-05 + Pulay + GGA : 0.553277E-01 -0.319821E-01 -0.409969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.970058E-05 0.175352E-04 -0.229303E-02 + atom # 287 + Hellmann-Feynman : -0.359102E-01 0.242512E-01 0.462686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162348E-04 -0.802300E-07 0.189117E-03 + Hartree pot. SCF incomplete : 0.171554E-05 -0.174161E-05 -0.437249E-05 + Pulay + GGA : 0.359400E-01 -0.241851E-01 -0.463960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.152746E-04 0.643492E-04 -0.109009E-02 + atom # 288 + Hellmann-Feynman : -0.183837E-01 0.106426E-01 -0.384753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108949E-04 -0.631624E-05 -0.124708E-03 + Hartree pot. SCF incomplete : -0.616867E-07 -0.144581E-05 0.378414E-05 + Pulay + GGA : 0.184539E-01 -0.106747E-01 0.382636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.810238E-04 -0.399282E-04 -0.223739E-02 + atom # 289 + Hellmann-Feynman : 0.151685E-03 -0.110511E-03 0.582209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.829066E-05 0.391424E-05 0.362976E-03 + Hartree pot. SCF incomplete : 0.132046E-05 0.114796E-05 0.313584E-05 + Pulay + GGA : -0.334472E-03 0.253733E-03 -0.586486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.189758E-03 0.148284E-03 -0.391109E-02 + atom # 290 + Hellmann-Feynman : -0.212809E-01 0.213663E-01 -0.417754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832268E-05 -0.108887E-04 -0.237138E-03 + Hartree pot. SCF incomplete : -0.747837E-05 0.102052E-04 0.244368E-05 + Pulay + GGA : 0.212378E-01 -0.214333E-01 0.414474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.422638E-04 -0.677029E-04 -0.351462E-02 + atom # 291 + Hellmann-Feynman : -0.261787E-01 0.150584E-01 0.115690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178682E-04 -0.113758E-04 -0.141049E-03 + Hartree pot. SCF incomplete : -0.405636E-06 -0.904995E-07 -0.446051E-05 + Pulay + GGA : 0.261038E-01 -0.149892E-01 -0.119191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.574661E-04 0.577117E-04 -0.364654E-02 + atom # 292 + Hellmann-Feynman : -0.114129E+00 0.658265E-01 -0.143056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244056E-03 0.180712E-03 0.596246E-02 + Hartree pot. SCF incomplete : -0.191866E-05 0.152505E-05 0.494521E-05 + Pulay + GGA : 0.114336E+00 -0.659689E-01 0.143852E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.397854E-04 0.398489E-04 0.856232E-01 + atom # 293 + Hellmann-Feynman : -0.643556E-01 -0.332192E-01 0.235764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394909E-05 -0.472711E-04 0.204292E-02 + Hartree pot. SCF incomplete : 0.193415E-05 0.811716E-06 -0.178585E-05 + Pulay + GGA : 0.641907E-01 0.334808E-01 -0.244244E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.166836E-03 0.215085E-03 -0.643902E-02 + atom # 294 + Hellmann-Feynman : -0.146269E-01 0.827421E-02 -0.179770E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169790E-03 0.114981E-03 -0.649708E-02 + Hartree pot. SCF incomplete : 0.288159E-05 -0.227250E-05 -0.853400E-06 + Pulay + GGA : 0.145505E-01 -0.824517E-02 0.185870E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.243266E-03 0.141748E-03 0.545072E-01 + atom # 295 + Hellmann-Feynman : -0.218411E-01 -0.329728E-02 0.192356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.844158E-04 0.180227E-03 0.533281E-02 + Hartree pot. SCF incomplete : -0.535429E-06 0.287035E-06 0.214615E-05 + Pulay + GGA : 0.216156E-01 0.301588E-02 -0.193195E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.310429E-03 -0.100885E-03 -0.306109E-02 + atom # 296 + Hellmann-Feynman : -0.764345E-01 -0.146679E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146949E-03 0.284969E-03 -0.271824E-02 + Hartree pot. SCF incomplete : 0.117305E-05 0.160586E-05 0.164605E-05 + Pulay + GGA : 0.744207E-01 0.141495E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.186564E-02 -0.489773E-02 -0.735410E-01 + atom # 297 + Hellmann-Feynman : -0.156610E-01 0.688104E-01 -0.108358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981179E-05 0.622582E-05 0.361624E-04 + Hartree pot. SCF incomplete : -0.576542E-06 -0.631138E-06 0.197580E-05 + Pulay + GGA : 0.156555E-01 -0.687859E-01 0.107490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.159264E-04 0.300091E-04 -0.829671E-03 + atom # 298 + Hellmann-Feynman : 0.324219E-01 -0.187237E-01 -0.191044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114730E-06 -0.238042E-07 -0.142120E-02 + Hartree pot. SCF incomplete : -0.376150E-06 0.651527E-06 -0.151330E-05 + Pulay + GGA : -0.301329E-01 0.173569E-01 0.164076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.228855E-02 -0.136616E-02 -0.283915E-01 + atom # 299 + Hellmann-Feynman : -0.252955E-01 0.155637E-01 -0.665936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396707E-05 -0.203100E-05 -0.251529E-03 + Hartree pot. SCF incomplete : 0.670790E-06 0.456775E-06 0.131166E-05 + Pulay + GGA : 0.244382E-01 -0.150280E-01 0.648215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.860613E-03 0.534111E-03 -0.179711E-01 + atom # 300 + Hellmann-Feynman : -0.311343E-01 0.222177E-01 0.531620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154828E-04 -0.958823E-05 0.850896E-04 + Hartree pot. SCF incomplete : 0.132802E-06 -0.679930E-05 0.807567E-05 + Pulay + GGA : 0.311752E-01 -0.221323E-01 -0.533974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.256382E-04 0.690532E-04 -0.226043E-02 + atom # 301 + Hellmann-Feynman : 0.262924E-01 -0.151531E-01 0.452467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702601E-05 -0.323213E-05 0.208129E-03 + Hartree pot. SCF incomplete : -0.122317E-06 0.717546E-06 -0.444612E-05 + Pulay + GGA : -0.260986E-01 0.150437E-01 -0.453944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.200693E-03 -0.111851E-03 -0.127293E-02 + atom # 302 + Hellmann-Feynman : 0.183568E-02 0.698657E-01 -0.414662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208369E-06 0.468895E-05 -0.115706E-03 + Hartree pot. SCF incomplete : -0.979578E-06 -0.179874E-06 0.315343E-05 + Pulay + GGA : -0.180646E-02 -0.698592E-01 0.412410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.280415E-04 0.110467E-04 -0.236430E-02 + atom # 303 + Hellmann-Feynman : 0.609696E-01 0.115457E+00 0.607601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120529E-05 0.146818E-04 0.257427E-03 + Hartree pot. SCF incomplete : -0.644598E-05 0.645485E-06 0.114523E-04 + Pulay + GGA : -0.607890E-01 -0.114940E+00 -0.611871E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.172944E-03 0.531627E-03 -0.400070E-02 + atom # 304 + Hellmann-Feynman : -0.404281E-01 0.234394E-01 -0.459863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179138E-04 0.968462E-05 -0.288357E-03 + Hartree pot. SCF incomplete : 0.530957E-06 0.100142E-05 0.764203E-06 + Pulay + GGA : 0.404670E-01 -0.234353E-01 0.456406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.215858E-04 0.148161E-04 -0.374389E-02 + atom # 305 + Hellmann-Feynman : -0.196379E-02 0.345249E-01 0.186580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186497E-04 0.799787E-06 -0.180118E-03 + Hartree pot. SCF incomplete : -0.586968E-05 -0.368791E-05 -0.126862E-04 + Pulay + GGA : 0.192681E-02 -0.343832E-01 -0.190144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.614929E-04 0.138816E-03 -0.375671E-02 + atom # 306 + Hellmann-Feynman : 0.858189E-01 0.680033E-01 -0.142274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421149E-04 -0.566526E-04 0.625554E-02 + Hartree pot. SCF incomplete : 0.142563E-05 0.677414E-06 0.188840E-05 + Pulay + GGA : -0.855810E-01 -0.679042E-01 0.143069E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.281402E-03 0.430862E-04 0.857821E-01 + atom # 307 + Hellmann-Feynman : -0.226797E-01 0.129779E-01 0.184086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351196E-04 -0.222030E-04 0.200755E-02 + Hartree pot. SCF incomplete : -0.182569E-04 0.108322E-04 -0.177376E-05 + Pulay + GGA : 0.221140E-01 -0.126119E-01 -0.193261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.548819E-03 0.354709E-03 -0.716939E-02 + atom # 308 + Hellmann-Feynman : -0.220978E-01 -0.562271E-02 -0.190202E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.642947E-03 0.490918E-03 -0.656791E-02 + Hartree pot. SCF incomplete : -0.310402E-06 0.110697E-05 -0.189913E-05 + Pulay + GGA : 0.222500E-01 0.487530E-02 0.196233E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.490985E-03 -0.255385E-03 0.537378E-01 + atom # 309 + Hellmann-Feynman : -0.167332E+00 -0.964264E-01 0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239161E-03 0.119239E-03 0.539392E-02 + Hartree pot. SCF incomplete : 0.228041E-06 -0.338503E-06 0.120501E-05 + Pulay + GGA : 0.161572E+00 0.930993E-01 -0.188510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.552059E-02 -0.320820E-02 -0.444665E-02 + atom # 310 + Hellmann-Feynman : -0.110453E+00 -0.925215E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593075E-03 0.359630E-03 -0.198569E-02 + Hartree pot. SCF incomplete : 0.241928E-05 0.838752E-06 0.227259E-05 + Pulay + GGA : 0.106772E+00 0.883552E-01 -0.144459E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.308579E-02 -0.380584E-02 -0.671606E-01 + atom # 311 + Hellmann-Feynman : -0.240162E-01 -0.138659E-01 -0.113951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138264E-04 0.879436E-05 0.247144E-04 + Hartree pot. SCF incomplete : -0.100397E-05 0.423843E-06 0.439084E-07 + Pulay + GGA : 0.239280E-01 0.138133E-01 0.113058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.754016E-04 -0.433710E-04 -0.868339E-03 + atom # 312 + Hellmann-Feynman : -0.736243E-01 0.123454E-01 -0.155498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363112E-05 -0.657731E-05 -0.145275E-02 + Hartree pot. SCF incomplete : -0.309624E-06 -0.868801E-06 -0.190616E-05 + Pulay + GGA : 0.712159E-01 -0.111839E-01 0.129360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.241234E-02 0.115399E-02 -0.275925E-01 + atom # 313 + Hellmann-Feynman : -0.607071E-01 -0.445742E-01 -0.697238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149777E-05 0.270183E-05 -0.237678E-03 + Hartree pot. SCF incomplete : 0.676134E-06 0.253656E-06 0.143422E-05 + Pulay + GGA : 0.587086E-01 0.446058E-01 0.675219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.199626E-02 0.345253E-04 -0.222549E-01 + atom # 314 + Hellmann-Feynman : -0.660205E-01 -0.380386E-01 0.560076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101688E-04 0.591774E-05 0.101547E-03 + Hartree pot. SCF incomplete : -0.362347E-07 0.926545E-06 -0.164031E-05 + Pulay + GGA : 0.660229E-01 0.380401E-01 -0.562492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.125399E-04 0.829171E-05 -0.231651E-02 + atom # 315 + Hellmann-Feynman : -0.590446E-02 0.918065E-02 0.456119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.693403E-05 0.441796E-05 0.215595E-03 + Hartree pot. SCF incomplete : -0.156533E-06 -0.435174E-06 -0.436009E-05 + Pulay + GGA : 0.579125E-02 -0.920448E-02 -0.457744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.120301E-03 -0.198465E-04 -0.141451E-02 + atom # 316 + Hellmann-Feynman : -0.108916E-01 -0.633088E-01 -0.459419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460515E-05 0.151821E-05 -0.111159E-03 + Hartree pot. SCF incomplete : 0.115538E-06 0.735538E-06 0.349382E-05 + Pulay + GGA : 0.108249E-01 0.631903E-01 0.456749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.619831E-04 -0.116201E-03 -0.277765E-02 + atom # 317 + Hellmann-Feynman : 0.103697E+00 0.598571E-01 0.715434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.492322E-04 0.282969E-04 0.327765E-03 + Hartree pot. SCF incomplete : -0.695635E-05 -0.354981E-05 0.226887E-04 + Pulay + GGA : -0.102315E+00 -0.590753E-01 -0.717544E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.142431E-02 0.806487E-03 -0.175879E-02 + atom # 318 + Hellmann-Feynman : -0.826375E-02 -0.927946E-01 -0.523365E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142957E-04 -0.101282E-05 -0.241917E-03 + Hartree pot. SCF incomplete : 0.765172E-05 -0.105554E-04 -0.183832E-05 + Pulay + GGA : 0.842117E-02 0.929861E-01 0.520538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.150774E-03 0.179992E-03 -0.307068E-02 + atom # 319 + Hellmann-Feynman : 0.112285E-01 -0.113529E+00 0.123672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.994803E-05 -0.120108E-04 -0.131389E-03 + Hartree pot. SCF incomplete : -0.130557E-05 -0.842167E-06 -0.443252E-05 + Pulay + GGA : -0.105611E-01 0.113875E+00 -0.125806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.676121E-03 0.333443E-03 -0.226910E-02 + atom # 320 + Hellmann-Feynman : 0.354509E-01 0.203346E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291729E-04 0.212613E-04 0.668651E-02 + Hartree pot. SCF incomplete : -0.123035E-05 0.397914E-07 -0.174188E-06 + Pulay + GGA : -0.348557E-01 -0.199814E-01 0.142326E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.564792E-03 0.374511E-03 0.859836E-01 + atom # 321 + Hellmann-Feynman : 0.680411E-01 0.838410E-01 0.245959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508692E-04 0.874643E-04 0.206418E-02 + Hartree pot. SCF incomplete : -0.745982E-05 -0.475119E-05 -0.482725E-05 + Pulay + GGA : -0.674460E-01 -0.833522E-01 -0.253419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.638525E-03 0.571545E-03 -0.540085E-02 + atom # 322 + Hellmann-Feynman : 0.708383E-01 0.722718E-01 -0.211409E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124435E-02 0.345241E-03 -0.694934E-02 + Hartree pot. SCF incomplete : -0.580493E-05 -0.248874E-05 -0.789098E-05 + Pulay + GGA : -0.687029E-01 -0.728554E-01 0.217641E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.885224E-03 -0.240844E-03 0.553635E-01 + atom # 323 + Hellmann-Feynman : -0.139236E-01 -0.170480E-01 0.192344E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130348E-03 -0.191303E-03 0.533307E-02 + Hartree pot. SCF incomplete : 0.252260E-06 0.437828E-06 0.367407E-05 + Pulay + GGA : 0.135678E-01 0.169866E-01 -0.193184E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.225150E-03 -0.252329E-03 -0.306755E-02 + atom # 324 + Hellmann-Feynman : -0.135487E+00 -0.492362E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.643520E-03 0.272229E-03 -0.198579E-02 + Hartree pot. SCF incomplete : 0.275664E-05 0.128322E-05 0.142828E-05 + Pulay + GGA : 0.130041E+00 0.481247E-01 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.479955E-02 -0.837982E-03 -0.671583E-01 + atom # 325 + Hellmann-Feynman : 0.517565E-01 -0.479845E-01 -0.108389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197259E-07 -0.106026E-04 0.355392E-04 + Hartree pot. SCF incomplete : 0.861579E-06 -0.467676E-06 -0.165758E-06 + Pulay + GGA : -0.517426E-01 0.479673E-01 0.107529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.147923E-04 -0.283364E-04 -0.825129E-03 + atom # 326 + Hellmann-Feynman : -0.260878E-01 -0.698866E-01 -0.155430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.749784E-05 0.772071E-07 -0.145276E-02 + Hartree pot. SCF incomplete : -0.330758E-06 0.449287E-06 -0.233936E-05 + Pulay + GGA : 0.259273E-01 0.671590E-01 0.129295E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.168356E-03 -0.272707E-02 -0.275895E-01 + atom # 327 + Hellmann-Feynman : -0.690028E-01 -0.303429E-01 -0.697167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279346E-05 0.319229E-06 -0.237806E-03 + Hartree pot. SCF incomplete : -0.451224E-06 -0.379845E-06 0.275533E-05 + Pulay + GGA : 0.680586E-01 0.285495E-01 0.675151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.941806E-03 -0.179343E-02 -0.222508E-01 + atom # 328 + Hellmann-Feynman : 0.365817E-02 -0.381220E-01 0.531665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167828E-04 -0.946419E-05 0.835271E-04 + Hartree pot. SCF incomplete : -0.187402E-05 0.278734E-05 -0.348191E-05 + Pulay + GGA : -0.357543E-02 0.381251E-01 -0.534015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.640820E-04 -0.352010E-05 -0.227087E-02 + atom # 329 + Hellmann-Feynman : 0.503961E-02 -0.967969E-02 0.456091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345354E-06 -0.735365E-05 0.215262E-03 + Hartree pot. SCF incomplete : 0.294571E-06 -0.897996E-06 -0.232984E-05 + Pulay + GGA : -0.511933E-02 0.959659E-02 -0.457719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.797741E-04 -0.913588E-04 -0.141568E-02 + atom # 330 + Hellmann-Feynman : -0.603160E-01 0.222549E-01 -0.459412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350121E-05 0.330747E-05 -0.111437E-03 + Hartree pot. SCF incomplete : -0.238020E-05 0.436587E-06 0.408346E-05 + Pulay + GGA : 0.601814E-01 -0.222529E-01 0.456740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.133467E-03 0.572042E-05 -0.277921E-02 + atom # 331 + Hellmann-Feynman : 0.130536E+00 -0.491554E-02 0.607576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132474E-04 -0.650820E-05 0.256699E-03 + Hartree pot. SCF incomplete : 0.228119E-05 -0.290074E-05 0.954200E-05 + Pulay + GGA : -0.130050E+00 0.483741E-02 -0.611829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.500847E-03 -0.875418E-04 -0.398665E-02 + atom # 332 + Hellmann-Feynman : -0.845343E-01 0.393390E-01 -0.523361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813103E-05 -0.128806E-04 -0.242647E-03 + Hartree pot. SCF incomplete : -0.194251E-06 0.183870E-05 -0.692880E-06 + Pulay + GGA : 0.847593E-01 -0.392910E-01 0.520515E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : 0.216674E-03 0.369762E-04 -0.308934E-02 + atom # 333 + Hellmann-Feynman : -0.928176E-01 0.664686E-01 0.123653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.556574E-05 0.134907E-04 -0.132560E-03 + Hartree pot. SCF incomplete : -0.822834E-06 0.322287E-05 -0.341458E-05 + Pulay + GGA : 0.934457E-01 -0.660906E-01 -0.125803E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : 0.621751E-03 0.394704E-03 -0.228582E-02 + atom # 334 + Hellmann-Feynman : 0.101758E+00 0.404151E-01 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554898E-04 0.125990E-03 0.627079E-02 + Hartree pot. SCF incomplete : -0.425764E-06 -0.212940E-05 0.393301E-05 + Pulay + GGA : -0.101552E+00 -0.402252E-01 0.143070E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.149539E-03 0.313810E-03 0.858126E-01 + atom # 335 + Hellmann-Feynman : 0.106760E+00 0.169310E-01 0.245959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101668E-03 0.303265E-05 0.206414E-02 + Hartree pot. SCF incomplete : 0.189151E-05 -0.429337E-05 -0.573599E-05 + Pulay + GGA : -0.106070E+00 -0.166499E-01 -0.253407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.793779E-03 0.279795E-03 -0.538949E-02 + atom # 336 + Hellmann-Feynman : 0.983060E-01 0.250020E-01 -0.211399E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343978E-03 -0.122327E-02 -0.693286E-02 + Hartree pot. SCF incomplete : -0.398902E-05 -0.305517E-05 -0.891416E-05 + Pulay + GGA : -0.976951E-01 -0.229400E-01 0.217630E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.262857E-03 0.835667E-03 0.553743E-01 + atom # 337 + Hellmann-Feynman : -0.829869E-01 -0.239738E-01 0.190943E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289426E-03 -0.267886E-03 0.524209E-02 + Hartree pot. SCF incomplete : -0.550029E-06 -0.394145E-06 0.832786E-06 + Pulay + GGA : 0.791952E-01 0.239142E-01 -0.191967E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.350282E-02 -0.327875E-03 -0.500389E-02 + atom # 338 + Hellmann-Feynman : -0.159268E+00 -0.238538E-01 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.716685E-03 -0.197111E-03 -0.120183E-02 + Hartree pot. SCF incomplete : -0.115422E-06 -0.385704E-06 0.268598E-05 + Pulay + GGA : 0.152254E+00 0.232748E-01 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.629757E-02 -0.776525E-03 -0.623739E-01 + atom # 339 + Hellmann-Feynman : -0.272393E-02 -0.703960E-01 -0.163282E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146549E-07 0.136090E-04 0.170711E-04 + Hartree pot. SCF incomplete : 0.428071E-06 -0.258583E-06 0.146931E-05 + Pulay + GGA : 0.266432E-02 0.703674E-01 0.162328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.591999E-04 -0.152756E-04 -0.935466E-03 + atom # 340 + Hellmann-Feynman : -0.563469E-01 0.435314E-02 -0.207013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251793E-04 0.168497E-04 -0.143928E-02 + Hartree pot. SCF incomplete : 0.229309E-06 0.830311E-06 -0.787485E-06 + Pulay + GGA : 0.545833E-01 -0.359348E-02 0.177392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.178853E-02 0.777345E-03 -0.310607E-01 + atom # 341 + Hellmann-Feynman : -0.555765E-01 -0.151031E-01 -0.673633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245991E-04 0.114232E-04 -0.254611E-03 + Hartree pot. SCF incomplete : -0.363100E-06 -0.123740E-06 0.159336E-05 + Pulay + GGA : 0.536618E-01 0.144271E-01 0.653297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.193965E-02 -0.664765E-03 -0.205900E-01 + atom # 342 + Hellmann-Feynman : -0.718331E-02 -0.564321E-01 0.426968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.650448E-05 0.603405E-05 0.114240E-03 + Hartree pot. SCF incomplete : -0.166749E-05 -0.756312E-06 -0.474324E-05 + Pulay + GGA : 0.721326E-02 0.563995E-01 -0.429433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.347876E-04 -0.273101E-04 -0.235585E-02 + atom # 343 + Hellmann-Feynman : 0.141746E-01 -0.578623E-02 0.444780E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144531E-04 0.105179E-04 0.178171E-03 + Hartree pot. SCF incomplete : 0.405516E-06 -0.151019E-06 -0.404269E-05 + Pulay + GGA : -0.143216E-01 0.591169E-02 -0.446334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.132162E-03 0.135824E-03 -0.137969E-02 + atom # 344 + Hellmann-Feynman : 0.143846E-01 -0.716284E-01 -0.487803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820312E-05 0.110352E-04 -0.111997E-03 + Hartree pot. SCF incomplete : 0.533526E-06 0.121336E-06 0.695929E-05 + Pulay + GGA : -0.144460E-01 0.715683E-01 0.485222E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.526524E-04 -0.489332E-04 -0.268650E-02 + atom # 345 + Hellmann-Feynman : 0.746399E-01 -0.145304E-01 0.765712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236596E-04 -0.104063E-04 0.224359E-03 + Hartree pot. SCF incomplete : -0.357177E-05 -0.343524E-05 0.777719E-06 + Pulay + GGA : -0.748612E-01 0.146526E-01 -0.770396E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.248474E-03 0.108379E-03 -0.445814E-02 + atom # 346 + Hellmann-Feynman : -0.567832E-01 -0.181428E-01 -0.480073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112640E-04 -0.355177E-06 -0.217741E-03 + Hartree pot. SCF incomplete : -0.368993E-05 0.865764E-06 0.253811E-05 + Pulay + GGA : 0.568486E-01 0.182632E-01 0.477158E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : 0.729904E-04 0.120910E-03 -0.313047E-02 + atom # 347 + Hellmann-Feynman : 0.622269E-02 -0.335395E-01 0.157374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123978E-04 0.103397E-05 -0.176923E-03 + Hartree pot. SCF incomplete : -0.637266E-06 -0.102225E-05 -0.295324E-05 + Pulay + GGA : -0.565274E-02 0.335767E-01 -0.159777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.556916E-03 0.372393E-04 -0.258322E-02 + atom # 348 + Hellmann-Feynman : 0.110494E+00 -0.544754E-01 -0.142711E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828325E-04 -0.151930E-02 0.901114E-02 + Hartree pot. SCF incomplete : 0.844425E-06 0.116121E-05 0.388388E-05 + Pulay + GGA : -0.112964E+00 0.568812E-01 0.143469E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.238628E-02 0.887714E-03 0.848274E-01 + atom # 349 + Hellmann-Feynman : 0.198980E+00 0.145439E-01 0.263698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102981E-05 0.201731E-04 0.183570E-02 + Hartree pot. SCF incomplete : -0.563341E-05 -0.964370E-05 -0.345435E-05 + Pulay + GGA : -0.198655E+00 -0.143577E-01 -0.271922E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.318547E-03 0.196764E-03 -0.639230E-02 + atom # 350 + Hellmann-Feynman : 0.258542E+00 -0.301175E-01 -0.198626E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401422E-03 -0.177785E-02 -0.850475E-02 + Hartree pot. SCF incomplete : 0.784468E-06 -0.174775E-05 0.149285E-05 + Pulay + GGA : -0.260622E+00 0.330057E-01 0.204854E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.167761E-02 0.110858E-02 0.537710E-01 + atom # 351 + Hellmann-Feynman : 0.676533E-02 -0.375801E-02 0.182336E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145411E-03 -0.102635E-03 0.545920E-02 + Hartree pot. SCF incomplete : -0.848439E-06 0.713620E-06 -0.420010E-06 + Pulay + GGA : -0.771402E-02 0.430381E-02 -0.183267E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.804123E-03 0.443879E-03 -0.385159E-02 + atom # 352 + Hellmann-Feynman : -0.877212E-01 0.507299E-01 0.144643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433783E-03 -0.291102E-03 -0.225802E-02 + Hartree pot. SCF incomplete : 0.489872E-06 -0.361400E-07 0.243965E-05 + Pulay + GGA : 0.836185E-01 -0.483594E-01 -0.145251E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.366850E-02 0.207940E-02 -0.630143E-01 + atom # 353 + Hellmann-Feynman : 0.118306E-02 -0.683706E-03 -0.124836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.283482E-05 0.203739E-05 0.414674E-04 + Hartree pot. SCF incomplete : 0.915576E-06 0.404026E-06 0.278948E-05 + Pulay + GGA : -0.125571E-02 0.724944E-03 0.124155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.745750E-04 0.436790E-04 -0.636923E-03 + atom # 354 + Hellmann-Feynman : -0.447350E-01 -0.328700E-01 -0.240191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110883E-04 -0.164026E-04 -0.142652E-02 + Hartree pot. SCF incomplete : 0.634204E-06 -0.642215E-06 0.117896E-06 + Pulay + GGA : 0.422878E-01 0.316441E-01 0.210725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.243546E-02 -0.124288E-02 -0.308925E-01 + atom # 355 + Hellmann-Feynman : 0.293552E-01 -0.169966E-01 -0.668987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849044E-05 -0.482197E-05 -0.256875E-03 + Hartree pot. SCF incomplete : -0.729572E-06 -0.104148E-06 0.983638E-06 + Pulay + GGA : -0.288212E-01 0.166552E-01 0.647817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.541791E-03 -0.346353E-03 -0.214256E-01 + atom # 356 + Hellmann-Feynman : 0.830418E-01 -0.478882E-01 0.421684E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.511809E-05 -0.357403E-05 0.606180E-04 + Hartree pot. SCF incomplete : 0.347431E-06 -0.279202E-06 -0.450062E-05 + Pulay + GGA : -0.829726E-01 0.478549E-01 -0.424053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.746849E-04 -0.371342E-04 -0.231340E-02 + atom # 357 + Hellmann-Feynman : -0.299541E-02 -0.432316E-01 0.462680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.860183E-05 -0.137861E-04 0.188953E-03 + Hartree pot. SCF incomplete : 0.820259E-06 0.130374E-05 -0.277116E-05 + Pulay + GGA : 0.292390E-02 0.432281E-01 -0.463957E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.620905E-04 -0.159893E-04 -0.109157E-02 + atom # 358 + Hellmann-Feynman : -0.998294E-02 0.570388E-02 -0.389293E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148578E-04 -0.920625E-05 -0.106846E-03 + Hartree pot. SCF incomplete : -0.111810E-05 -0.130916E-05 0.500336E-05 + Pulay + GGA : 0.994156E-02 -0.567378E-02 0.386956E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.276349E-04 0.195908E-04 -0.243897E-02 + atom # 359 + Hellmann-Feynman : -0.406607E-02 0.228081E-02 0.627173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643380E-05 0.577346E-05 0.363693E-03 + Hartree pot. SCF incomplete : -0.232806E-05 0.707370E-06 0.147100E-05 + Pulay + GGA : 0.402279E-02 -0.224985E-02 -0.631240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.520360E-04 0.374407E-04 -0.370154E-02 + atom # 360 + Hellmann-Feynman : -0.782169E-02 -0.290819E-01 -0.417737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.389777E-05 0.109797E-04 -0.237195E-03 + Hartree pot. SCF incomplete : 0.812674E-06 -0.319299E-05 0.164800E-05 + Pulay + GGA : 0.790544E-02 0.290919E-01 0.414460E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.884635E-04 0.178331E-04 -0.351297E-02 + atom # 361 + Hellmann-Feynman : 0.363243E-01 -0.209469E-01 0.106510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.533725E-06 -0.921895E-06 -0.218169E-03 + Hartree pot. SCF incomplete : 0.707403E-06 -0.535684E-06 -0.489939E-05 + Pulay + GGA : -0.362369E-01 0.209118E-01 -0.110170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.876198E-04 -0.365854E-04 -0.388328E-02 + atom # 362 + Hellmann-Feynman : 0.754298E-01 -0.438219E-01 -0.144775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443219E-03 -0.217636E-03 0.547921E-02 + Hartree pot. SCF incomplete : 0.102079E-05 -0.163610E-05 0.256999E-05 + Pulay + GGA : -0.762545E-01 0.442953E-01 0.145576E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : -0.380429E-03 0.254149E-03 0.855318E-01 + atom # 363 + Hellmann-Feynman : 0.608694E-01 -0.393216E-01 0.235808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432078E-04 0.257983E-04 0.204369E-02 + Hartree pot. SCF incomplete : -0.220230E-05 -0.147552E-05 -0.578794E-05 + Pulay + GGA : -0.610020E-01 0.390721E-01 -0.244294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : -0.915203E-04 -0.225239E-03 -0.644788E-02 + atom # 364 + Hellmann-Feynman : 0.431520E-01 -0.251574E-01 -0.184212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109391E-02 -0.609361E-03 -0.741211E-02 + Hartree pot. SCF incomplete : 0.162144E-05 0.352604E-06 0.150867E-05 + Pulay + GGA : -0.445369E-01 0.259461E-01 0.190360E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : -0.289398E-03 0.179740E-03 0.540724E-01 + atom # 365 + Hellmann-Feynman : 0.148027E-04 0.797428E-02 0.182330E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511971E-08 0.149177E-03 0.545929E-02 + Hartree pot. SCF incomplete : -0.395454E-06 -0.935264E-06 -0.293350E-06 + Pulay + GGA : -0.135278E-04 -0.907410E-02 -0.183262E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.874360E-06 -0.951583E-03 -0.385440E-02 + atom # 366 + Hellmann-Feynman : 0.269911E-01 0.156598E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210427E-03 0.803721E-04 -0.303021E-02 + Hartree pot. SCF incomplete : 0.978674E-06 0.633587E-06 0.353443E-05 + Pulay + GGA : -0.267432E-01 -0.155186E-01 -0.145030E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.459267E-03 0.222149E-03 -0.641846E-01 + atom # 367 + Hellmann-Feynman : -0.680562E-05 0.135772E-02 -0.124775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149139E-08 -0.260186E-05 0.415604E-04 + Hartree pot. SCF incomplete : 0.188972E-06 -0.855998E-06 0.344192E-05 + Pulay + GGA : 0.696404E-05 -0.143781E-02 0.124095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.345899E-06 -0.835549E-04 -0.634942E-03 + atom # 368 + Hellmann-Feynman : 0.558524E-05 0.456894E-04 -0.236574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413343E-08 -0.297087E-08 -0.141259E-02 + Hartree pot. SCF incomplete : -0.667435E-08 0.180901E-06 0.316676E-06 + Pulay + GGA : -0.650753E-05 -0.870540E-04 0.209901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.933096E-06 -0.411867E-04 -0.280852E-01 + atom # 369 + Hellmann-Feynman : 0.547102E-01 0.315685E-01 -0.642728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318330E-05 -0.163007E-05 -0.262245E-03 + Hartree pot. SCF incomplete : -0.582784E-06 0.340310E-06 0.119536E-05 + Pulay + GGA : -0.537501E-01 -0.310454E-01 0.625807E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.956400E-03 0.521832E-03 -0.171823E-01 + atom # 370 + Hellmann-Feynman : 0.286575E-05 0.958953E-01 0.421697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126802E-07 0.632626E-05 0.615020E-04 + Hartree pot. SCF incomplete : 0.952182E-07 -0.373114E-05 -0.362272E-05 + Pulay + GGA : -0.384283E-05 -0.957963E-01 -0.424061E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.894539E-06 0.101672E-03 -0.230661E-02 + atom # 371 + Hellmann-Feynman : 0.736721E-05 0.363408E-04 0.360346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.550740E-08 0.400557E-06 0.180539E-03 + Hartree pot. SCF incomplete : -0.270273E-06 0.442147E-06 -0.438627E-05 + Pulay + GGA : -0.837130E-05 -0.333279E-04 -0.361566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.126885E-05 0.385560E-05 -0.104317E-02 + atom # 372 + Hellmann-Feynman : 0.183615E-01 0.106537E-01 -0.384756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109182E-04 -0.632023E-05 -0.124715E-03 + Hartree pot. SCF incomplete : -0.266512E-06 -0.665142E-06 0.397937E-05 + Pulay + GGA : -0.184311E-01 -0.106865E-01 0.382638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.807457E-04 -0.397814E-04 -0.223796E-02 + atom # 373 + Hellmann-Feynman : -0.929756E-05 -0.470226E-02 0.627141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494611E-08 -0.758979E-05 0.362579E-03 + Hartree pot. SCF incomplete : 0.158104E-05 0.108634E-05 0.213056E-05 + Pulay + GGA : 0.469961E-05 0.469096E-02 -0.631216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.301196E-05 -0.178048E-04 -0.371088E-02 + atom # 374 + Hellmann-Feynman : -0.130594E-04 0.373591E-05 -0.376900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189286E-08 -0.669385E-06 -0.213192E-03 + Hartree pot. SCF incomplete : -0.971976E-06 0.575782E-06 -0.220344E-06 + Pulay + GGA : 0.124488E-04 0.881685E-05 0.373568E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.158449E-05 0.124592E-04 -0.354501E-02 + atom # 375 + Hellmann-Feynman : 0.261730E-01 0.150630E-01 0.115707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178816E-04 -0.113770E-04 -0.141010E-03 + Hartree pot. SCF incomplete : 0.120002E-05 -0.559402E-07 -0.145354E-05 + Pulay + GGA : -0.261025E-01 -0.149942E-01 -0.119212E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.538567E-04 0.573747E-04 -0.364797E-02 + atom # 376 + Hellmann-Feynman : -0.110559E-03 0.872099E-01 -0.144777E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100725E-06 0.553636E-03 0.548146E-02 + Hartree pot. SCF incomplete : -0.165381E-05 -0.509583E-06 0.196432E-05 + Pulay + GGA : 0.431295E-04 -0.880771E-01 0.145577E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.689828E-04 -0.314118E-03 0.855189E-01 + atom # 377 + Hellmann-Feynman : -0.253464E-05 -0.169835E-03 0.330938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142488E-06 0.291936E-05 0.209048E-02 + Hartree pot. SCF incomplete : -0.443142E-06 0.560982E-06 -0.236951E-05 + Pulay + GGA : 0.240507E-05 0.180777E-03 -0.338886E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.715208E-06 0.144222E-04 -0.585962E-02 + atom # 378 + Hellmann-Feynman : 0.147646E-01 0.828086E-02 -0.179765E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170809E-03 0.114885E-03 -0.649719E-02 + Hartree pot. SCF incomplete : -0.186203E-05 0.512884E-06 -0.107153E-05 + Pulay + GGA : -0.146196E-01 -0.825323E-02 0.185864E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.313893E-03 0.143023E-03 0.544970E-01 + atom # 379 + Hellmann-Feynman : -0.624075E-01 -0.596431E-01 0.190948E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.710671E-04 0.356248E-03 0.524192E-02 + Hartree pot. SCF incomplete : -0.611197E-06 0.344045E-06 0.837945E-06 + Pulay + GGA : 0.604615E-01 0.563835E-01 -0.191973E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.201769E-02 -0.290294E-02 -0.500363E-02 + atom # 380 + Hellmann-Feynman : -0.185212E-04 -0.101080E+00 0.144645E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820475E-08 0.459737E-03 -0.225774E-02 + Hartree pot. SCF incomplete : 0.848620E-06 0.309248E-07 0.199517E-05 + Pulay + GGA : 0.177079E-04 0.963388E-01 -0.145252E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.435967E-07 -0.428130E-02 -0.630068E-01 + atom # 381 + Hellmann-Feynman : -0.623956E-01 0.328713E-01 -0.163267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113917E-04 -0.568180E-05 0.173669E-04 + Hartree pot. SCF incomplete : -0.213395E-05 0.848734E-06 0.186643E-05 + Pulay + GGA : 0.623439E-01 -0.329076E-01 0.162313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.424477E-04 -0.410764E-04 -0.934484E-03 + atom # 382 + Hellmann-Feynman : -0.508468E-01 -0.222765E-01 -0.240220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856064E-05 0.177649E-04 -0.142627E-02 + Hartree pot. SCF incomplete : -0.332813E-06 0.547156E-06 -0.632593E-06 + Pulay + GGA : 0.485969E-01 0.207075E-01 0.210753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.225877E-02 -0.155069E-02 -0.308933E-01 + atom # 383 + Hellmann-Feynman : -0.129792E-04 0.339274E-01 -0.669029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.286433E-08 0.100904E-04 -0.256503E-03 + Hartree pot. SCF incomplete : 0.278255E-06 0.329176E-07 0.117668E-06 + Pulay + GGA : 0.119773E-04 -0.333413E-01 0.647858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.726541E-06 0.596292E-03 -0.214275E-01 + atom # 384 + Hellmann-Feynman : -0.525089E-01 0.220241E-01 0.426952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897255E-05 0.418858E-05 0.115963E-03 + Hartree pot. SCF incomplete : -0.277698E-05 -0.178002E-06 -0.281304E-05 + Pulay + GGA : 0.524935E-01 -0.219694E-01 -0.429409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.920004E-05 0.587823E-04 -0.234388E-02 + atom # 385 + Hellmann-Feynman : -0.389469E-01 0.190428E-01 0.462705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777615E-05 0.150731E-04 0.189377E-03 + Hartree pot. SCF incomplete : 0.137144E-05 -0.336399E-06 -0.423731E-05 + Pulay + GGA : 0.389098E-01 -0.190983E-01 -0.463978E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.434450E-04 -0.408240E-04 -0.108837E-02 + atom # 386 + Hellmann-Feynman : -0.165681E-04 -0.115234E-01 -0.389322E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187629E-08 0.182221E-04 -0.105842E-03 + Hartree pot. SCF incomplete : 0.917811E-06 0.684120E-06 0.198431E-05 + Pulay + GGA : 0.153531E-04 0.114776E-01 0.386990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.299042E-06 -0.268720E-04 -0.243549E-02 + atom # 387 + Hellmann-Feynman : 0.247009E-01 0.719869E-01 0.765713E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217257E-04 -0.134423E-04 0.224786E-03 + Hartree pot. SCF incomplete : -0.444820E-06 -0.342628E-05 0.216977E-05 + Pulay + GGA : -0.247150E-01 -0.721512E-01 -0.770401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.362870E-04 -0.181156E-03 -0.446129E-02 + atom # 388 + Hellmann-Feynman : -0.291397E-01 0.785660E-02 -0.417717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121775E-04 -0.250954E-05 -0.237033E-03 + Hartree pot. SCF incomplete : -0.138761E-04 0.784661E-06 0.265926E-05 + Pulay + GGA : 0.291939E-01 -0.774832E-02 0.414447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.524499E-04 0.106555E-03 -0.350471E-02 + atom # 389 + Hellmann-Feynman : -0.892503E-05 0.420263E-01 0.106497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285192E-07 -0.566106E-07 -0.217245E-03 + Hartree pot. SCF incomplete : 0.114256E-05 0.157948E-05 -0.292305E-05 + Pulay + GGA : 0.680509E-05 -0.418654E-01 -0.110158E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.100589E-05 0.162442E-03 -0.388103E-02 + atom # 390 + Hellmann-Feynman : 0.832272E-02 0.123237E+00 -0.142712E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132444E-02 0.916334E-03 0.903667E-02 + Hartree pot. SCF incomplete : -0.894185E-06 0.946513E-06 0.440495E-05 + Pulay + GGA : -0.751756E-02 -0.126614E+00 0.143470E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.520176E-03 -0.245922E-02 0.847636E-01 + atom # 391 + Hellmann-Feynman : -0.348015E-02 0.722038E-01 0.235844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394163E-04 0.253313E-04 0.204196E-02 + Hartree pot. SCF incomplete : -0.403985E-06 -0.181228E-05 -0.290049E-05 + Pulay + GGA : 0.317703E-02 -0.721305E-01 -0.244340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.264108E-03 0.968341E-04 -0.645684E-02 + atom # 392 + Hellmann-Feynman : 0.105923E-03 0.495562E-01 -0.184220E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.506918E-06 0.127100E-02 -0.741068E-02 + Hartree pot. SCF incomplete : 0.153101E-05 -0.955344E-06 0.166529E-07 + Pulay + GGA : -0.737032E-04 -0.511575E-01 0.190372E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.342576E-04 -0.331251E-03 0.541088E-01 + atom # 393 + Hellmann-Feynman : -0.443079E-01 -0.146239E+00 0.198089E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100953E-03 0.259144E-03 0.488753E-02 + Hartree pot. SCF incomplete : 0.903584E-07 -0.416290E-06 -0.201645E-05 + Pulay + GGA : 0.420218E-01 0.140048E+00 -0.198997E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.218505E-02 -0.593216E-02 -0.418975E-02 + atom # 394 + Hellmann-Feynman : -0.100363E+00 -0.125866E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223109E-03 0.657609E-03 -0.120194E-02 + Hartree pot. SCF incomplete : -0.134635E-06 0.132564E-05 0.219188E-05 + Pulay + GGA : 0.963543E-01 0.120073E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.378624E-02 -0.513434E-02 -0.623806E-01 + atom # 395 + Hellmann-Feynman : 0.581291E-01 -0.485004E-01 -0.661316E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259435E-04 0.211879E-05 0.147279E-04 + Hartree pot. SCF incomplete : -0.116302E-06 -0.879118E-09 0.184806E-05 + Pulay + GGA : -0.580493E-01 0.484516E-01 0.652850E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.536752E-04 -0.466816E-04 -0.829964E-03 + atom # 396 + Hellmann-Feynman : -0.243610E-01 -0.509456E-01 -0.206998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201461E-05 -0.303108E-04 -0.143922E-02 + Hartree pot. SCF incomplete : 0.129584E-05 -0.647026E-06 0.435327E-06 + Pulay + GGA : 0.241765E-01 0.489767E-01 0.177377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.181167E-03 -0.199988E-02 -0.310600E-01 + atom # 397 + Hellmann-Feynman : -0.408461E-01 -0.406107E-01 -0.673686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248201E-05 -0.264842E-04 -0.253937E-03 + Hartree pot. SCF incomplete : 0.250876E-07 -0.233391E-06 0.586642E-06 + Pulay + GGA : 0.393316E-01 0.392421E-01 0.653348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.151699E-02 -0.139530E-02 -0.205911E-01 + atom # 398 + Hellmann-Feynman : 0.907817E-01 -0.178699E-01 0.494514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455047E-06 0.861557E-05 0.117444E-03 + Hartree pot. SCF incomplete : 0.448506E-06 0.185938E-05 -0.231337E-05 + Pulay + GGA : -0.907370E-01 0.178357E-01 -0.496930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.447045E-04 -0.237555E-04 -0.230069E-02 + atom # 399 + Hellmann-Feynman : 0.211539E-02 0.152119E-01 0.444778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159198E-04 0.845451E-05 0.178331E-03 + Hartree pot. SCF incomplete : 0.144867E-05 0.948204E-06 -0.403882E-05 + Pulay + GGA : -0.208134E-02 -0.153993E-01 -0.446331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.514205E-04 -0.177989E-03 -0.137929E-02 + atom # 400 + Hellmann-Feynman : -0.549333E-01 0.482986E-01 -0.487763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136921E-04 0.269644E-05 -0.110682E-03 + Hartree pot. SCF incomplete : 0.925992E-06 0.115879E-05 0.237036E-05 + Pulay + GGA : 0.548504E-01 -0.483186E-01 0.485186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.683137E-04 -0.161654E-04 -0.268449E-02 + atom # 401 + Hellmann-Feynman : -0.563103E-01 0.719117E-01 0.797772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274312E-04 0.285572E-04 0.355810E-03 + Hartree pot. SCF incomplete : -0.161305E-05 0.133007E-05 0.490853E-05 + Pulay + GGA : 0.576118E-01 -0.710131E-01 -0.799238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : 0.132735E-02 0.928529E-03 -0.110475E-02 + atom # 402 + Hellmann-Feynman : -0.439898E-01 -0.399683E-01 -0.480148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693742E-05 0.106192E-04 -0.216504E-03 + Hartree pot. SCF incomplete : -0.813226E-05 -0.111945E-04 0.381004E-06 + Pulay + GGA : 0.441297E-01 0.399906E-01 0.477270E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.138760E-03 0.217170E-04 -0.309434E-02 + atom # 403 + Hellmann-Feynman : -0.259685E-01 0.222734E-01 0.157348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300365E-05 -0.907081E-05 -0.173831E-03 + Hartree pot. SCF incomplete : 0.992902E-06 -0.113534E-05 -0.502445E-05 + Pulay + GGA : 0.262804E-01 -0.217759E-01 -0.159722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.309891E-03 0.487361E-03 -0.255252E-02 + atom # 404 + Hellmann-Feynman : 0.241374E+00 0.348585E+00 -0.145462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398533E-03 0.196908E-02 0.454204E-02 + Hartree pot. SCF incomplete : -0.890845E-06 -0.226081E-05 0.246841E-05 + Pulay + GGA : -0.245526E+00 -0.358077E+00 0.146240E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.455125E-02 -0.752549E-02 0.824313E-01 + atom # 405 + Hellmann-Feynman : 0.112059E+00 0.165048E+00 0.263593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137617E-04 -0.114080E-04 0.183332E-02 + Hartree pot. SCF incomplete : -0.105247E-04 -0.677919E-06 -0.322525E-05 + Pulay + GGA : -0.111722E+00 -0.164799E+00 -0.271841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.339998E-03 0.236397E-03 -0.641821E-02 + atom # 406 + Hellmann-Feynman : 0.103310E+00 0.238610E+00 -0.198647E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137104E-02 0.126868E-02 -0.854481E-02 + Hartree pot. SCF incomplete : 0.170729E-05 0.338498E-05 0.201477E-05 + Pulay + GGA : -0.101774E+00 -0.241883E+00 0.204872E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.166165E-03 -0.200144E-02 0.537019E-01 + atom # 407 + Hellmann-Feynman : -0.148949E+00 0.349624E-01 0.198083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291342E-03 -0.704911E-04 0.488770E-02 + Hartree pot. SCF incomplete : 0.570396E-06 -0.262683E-06 -0.126706E-05 + Pulay + GGA : 0.142446E+00 -0.338521E-01 -0.198990E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.621096E-02 0.103953E-02 -0.419043E-02 + atom # 408 + Hellmann-Feynman : -0.112581E+00 -0.649138E-01 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604314E-03 0.307944E-03 -0.965043E-03 + Hartree pot. SCF incomplete : 0.247997E-06 -0.208306E-06 0.289317E-05 + Pulay + GGA : 0.107052E+00 0.617156E-01 -0.144768E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.492511E-02 -0.289050E-02 -0.610720E-01 + atom # 409 + Hellmann-Feynman : -0.129299E-01 0.745722E-01 -0.661078E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118705E-04 -0.225680E-04 0.145771E-04 + Hartree pot. SCF incomplete : -0.249895E-06 -0.756540E-06 0.152370E-05 + Pulay + GGA : 0.129278E-01 -0.744790E-01 0.652616E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.142135E-04 0.698824E-04 -0.830165E-03 + atom # 410 + Hellmann-Feynman : -0.118007E+00 -0.681564E-01 -0.209885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164876E-05 -0.101594E-05 -0.145767E-02 + Hartree pot. SCF incomplete : 0.186769E-06 0.104640E-05 0.737230E-06 + Pulay + GGA : 0.114389E+00 0.660232E-01 0.178879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.362011E-02 -0.213316E-02 -0.324626E-01 + atom # 411 + Hellmann-Feynman : -0.312789E-02 -0.186153E-02 -0.670977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173715E-04 -0.988227E-05 -0.253130E-03 + Hartree pot. SCF incomplete : 0.552752E-06 -0.309130E-06 0.113723E-05 + Pulay + GGA : 0.214854E-02 0.126532E-02 0.647762E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.996164E-03 -0.606402E-03 -0.234662E-01 + atom # 412 + Hellmann-Feynman : 0.299039E-01 0.875627E-01 0.494550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622234E-05 -0.427830E-05 0.116607E-03 + Hartree pot. SCF incomplete : 0.120311E-05 0.147667E-05 -0.522586E-05 + Pulay + GGA : -0.299117E-01 -0.875039E-01 -0.496969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.341801E-06 0.560099E-04 -0.230751E-02 + atom # 413 + Hellmann-Feynman : 0.384275E-02 0.219338E-02 0.448623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343905E-05 0.250234E-05 0.208783E-03 + Hartree pot. SCF incomplete : 0.123905E-05 0.602199E-06 -0.434769E-05 + Pulay + GGA : -0.386757E-02 -0.220681E-02 -0.450217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.201389E-04 -0.103269E-04 -0.138950E-02 + atom # 414 + Hellmann-Feynman : 0.393717E-01 0.227668E-01 -0.507599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820173E-05 0.516982E-05 -0.126325E-03 + Hartree pot. SCF incomplete : 0.107914E-05 0.113282E-05 0.475011E-05 + Pulay + GGA : -0.394460E-01 -0.228099E-01 0.504931E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.650722E-04 -0.367661E-04 -0.278994E-02 + atom # 415 + Hellmann-Feynman : 0.340456E-01 -0.848498E-01 0.797879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361639E-04 0.100206E-04 0.352887E-03 + Hartree pot. SCF incomplete : 0.804672E-06 0.630273E-06 0.191355E-05 + Pulay + GGA : -0.326195E-01 0.854933E-01 -0.799339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : 0.146303E-02 0.654138E-03 -0.110565E-02 + atom # 416 + Hellmann-Feynman : -0.159280E-01 -0.915494E-02 -0.486386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177442E-04 0.101845E-04 -0.229155E-03 + Hartree pot. SCF incomplete : 0.144786E-05 -0.191065E-05 0.707942E-06 + Pulay + GGA : 0.161440E-01 0.927395E-02 0.483803E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.235260E-03 0.127290E-03 -0.281182E-02 + atom # 417 + Hellmann-Feynman : 0.622763E-01 0.359622E-01 0.751273E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.235691E-04 0.145747E-04 -0.156207E-03 + Hartree pot. SCF incomplete : 0.597765E-08 0.329623E-05 -0.341020E-05 + Pulay + GGA : -0.614058E-01 -0.354950E-01 -0.765461E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.894060E-03 0.485087E-03 -0.157846E-02 + atom # 418 + Hellmann-Feynman : 0.422596E+00 0.344538E-01 -0.145454E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144276E-02 -0.125888E-02 0.455851E-02 + Hartree pot. SCF incomplete : -0.218375E-05 0.930648E-07 0.266725E-05 + Pulay + GGA : -0.432786E+00 -0.331728E-01 0.146234E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.874940E-02 0.221295E-04 0.825550E-01 + atom # 419 + Hellmann-Feynman : 0.102035E+00 0.587386E-01 0.368474E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120898E-03 0.698744E-04 0.207283E-02 + Hartree pot. SCF incomplete : -0.189443E-04 -0.924027E-05 -0.503405E-05 + Pulay + GGA : -0.100428E+00 -0.578295E-01 -0.373975E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.170828E-02 0.969755E-03 -0.343260E-02 + atom # 420 + Hellmann-Feynman : 0.812018E+00 0.468556E+00 -0.120642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139431E-03 -0.593816E-04 -0.468100E-02 + Hartree pot. SCF incomplete : 0.233554E-05 0.199222E-05 0.823993E-06 + Pulay + GGA : -0.813617E+00 -0.469551E+00 0.126570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.173687E-02 -0.105261E-02 0.546014E-01 + atom # 421 + Hellmann-Feynman : -0.145642E+00 0.841928E-01 0.195902E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327684E-03 -0.207983E-03 0.485556E-02 + Hartree pot. SCF incomplete : 0.133491E-05 -0.645364E-06 0.181435E-06 + Pulay + GGA : 0.139324E+00 -0.805494E-01 -0.197025E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.598825E-02 0.343484E-02 -0.637196E-02 + atom # 422 + Hellmann-Feynman : -0.881730E-01 0.509853E-01 0.146421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472817E-03 -0.313799E-03 0.615780E-03 + Hartree pot. SCF incomplete : 0.200564E-05 -0.113827E-05 0.192027E-05 + Pulay + GGA : 0.843305E-01 -0.487672E-01 -0.146988E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.336771E-02 0.190314E-02 -0.560438E-01 + atom # 423 + Hellmann-Feynman : 0.140602E-01 -0.808709E-02 -0.472965E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269915E-04 0.160441E-04 0.821227E-05 + Hartree pot. SCF incomplete : -0.175049E-06 0.963282E-07 0.172563E-05 + Pulay + GGA : -0.141147E-01 0.811998E-02 0.464722E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.816208E-04 0.490280E-04 -0.814398E-03 + atom # 424 + Hellmann-Feynman : -0.729776E-01 0.283255E-01 -0.184455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191020E-04 -0.577300E-05 -0.145566E-02 + Hartree pot. SCF incomplete : 0.899225E-06 0.659357E-06 -0.413383E-06 + Pulay + GGA : 0.695441E-01 -0.278227E-01 0.153348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.345169E-02 0.497648E-03 -0.325632E-01 + atom # 425 + Hellmann-Feynman : -0.790765E-01 0.455637E-01 -0.731130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455456E-06 0.374312E-06 -0.263993E-03 + Hartree pot. SCF incomplete : 0.400581E-06 -0.356619E-06 0.102564E-05 + Pulay + GGA : 0.760984E-01 -0.438777E-01 0.706210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.297819E-02 0.168605E-02 -0.251837E-01 + atom # 426 + Hellmann-Feynman : 0.827788E-01 -0.478356E-01 0.510446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912191E-05 0.515933E-05 0.126479E-03 + Hartree pot. SCF incomplete : 0.176546E-05 -0.264279E-05 -0.466736E-05 + Pulay + GGA : -0.825926E-01 0.477349E-01 -0.512842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.178802E-03 -0.982030E-04 -0.227482E-02 + atom # 427 + Hellmann-Feynman : -0.315397E-01 0.149660E-01 0.488914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.653763E-06 0.625403E-05 0.210553E-03 + Hartree pot. SCF incomplete : 0.624784E-06 -0.380613E-06 -0.388010E-05 + Pulay + GGA : 0.314917E-01 -0.149901E-01 -0.490585E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.466390E-04 -0.182096E-04 -0.146473E-02 + atom # 428 + Hellmann-Feynman : -0.360263E-01 0.207169E-01 -0.529240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.988051E-05 0.588794E-05 -0.134023E-03 + Hartree pot. SCF incomplete : -0.144141E-05 0.496350E-06 0.682219E-05 + Pulay + GGA : 0.359323E-01 -0.206625E-01 0.526423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.105349E-03 0.607776E-04 -0.294454E-02 + atom # 429 + Hellmann-Feynman : -0.430720E-01 0.247218E-01 0.817716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558773E-05 -0.476635E-05 0.265803E-03 + Hartree pot. SCF incomplete : 0.401539E-05 -0.280632E-05 -0.278638E-06 + Pulay + GGA : 0.435661E-01 -0.249787E-01 -0.818887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : 0.503690E-03 -0.264496E-03 -0.905211E-03 + atom # 430 + Hellmann-Feynman : 0.600598E-01 -0.154809E-01 -0.496860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195165E-04 -0.216187E-04 -0.225833E-03 + Hartree pot. SCF incomplete : 0.290645E-05 0.323749E-06 0.270856E-05 + Pulay + GGA : -0.597929E-01 0.154508E-01 0.494012E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.289264E-03 -0.513990E-04 -0.307116E-02 + atom # 431 + Hellmann-Feynman : -0.406602E-01 0.234251E-01 0.128006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.303582E-04 -0.182713E-04 -0.147973E-03 + Hartree pot. SCF incomplete : 0.514876E-07 -0.151488E-05 -0.126709E-05 + Pulay + GGA : 0.409781E-01 -0.235990E-01 -0.129168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : 0.348400E-03 -0.193688E-03 -0.131047E-02 + atom # 432 + Hellmann-Feynman : 0.994256E+00 -0.573716E+00 -0.136834E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505660E-02 -0.287340E-02 0.607453E-02 + Hartree pot. SCF incomplete : 0.184671E-05 -0.177853E-05 0.389433E-05 + Pulay + GGA : -0.100931E+01 0.582413E+00 0.137556E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.999834E-02 0.582152E-02 0.782736E-01 + atom # 433 + Hellmann-Feynman : -0.266491E+00 -0.737949E-01 0.271148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700378E-04 -0.162525E-03 0.205426E-02 + Hartree pot. SCF incomplete : -0.484047E-05 -0.316628E-05 -0.473086E-05 + Pulay + GGA : 0.267387E+00 0.746853E-01 -0.274538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.821958E-03 0.724628E-03 -0.134022E-02 + atom # 434 + Hellmann-Feynman : 0.102442E+00 -0.593903E-01 -0.244815E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838207E-03 -0.471522E-03 -0.131670E-01 + Hartree pot. SCF incomplete : -0.645450E-06 0.770743E-06 0.709856E-05 + Pulay + GGA : -0.107679E+00 0.623959E-01 0.250914E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.439858E-02 0.253483E-02 0.478297E-01 + atom # 435 + Hellmann-Feynman : -0.206247E-01 0.840920E-01 0.190944E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360587E-03 -0.144905E-03 0.524185E-02 + Hartree pot. SCF incomplete : 0.550647E-06 0.335662E-06 -0.298435E-07 + Pulay + GGA : 0.187770E-01 -0.807802E-01 -0.191968E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.148657E-02 0.316719E-02 -0.500486E-02 + atom # 436 + Hellmann-Feynman : -0.589229E-01 0.149972E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493548E-03 -0.583009E-03 -0.120192E-02 + Hartree pot. SCF incomplete : 0.278900E-06 0.741943E-06 0.308051E-05 + Pulay + GGA : 0.559170E-01 -0.143605E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.251209E-02 0.578435E-02 -0.623792E-01 + atom # 437 + Hellmann-Feynman : 0.596264E-01 0.375385E-01 -0.163345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113601E-04 -0.594426E-05 0.171348E-04 + Hartree pot. SCF incomplete : 0.754889E-06 -0.647908E-06 0.242562E-05 + Pulay + GGA : -0.596306E-01 -0.374726E-01 0.162391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.147830E-04 0.593521E-04 -0.934937E-03 + atom # 438 + Hellmann-Feynman : -0.120056E-01 0.688734E-02 -0.159021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273078E-04 0.156411E-04 -0.144195E-02 + Hartree pot. SCF incomplete : 0.239143E-06 0.482482E-07 -0.594259E-06 + Pulay + GGA : 0.114976E-01 -0.663914E-02 0.132406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.535057E-03 0.263888E-03 -0.280576E-01 + atom # 439 + Hellmann-Feynman : -0.147460E-01 0.556363E-01 -0.673641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221256E-04 0.157261E-04 -0.254637E-03 + Hartree pot. SCF incomplete : 0.643131E-07 0.603448E-06 0.157624E-05 + Pulay + GGA : 0.143456E-01 -0.536894E-01 0.653301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.422455E-03 0.196320E-02 -0.205930E-01 + atom # 440 + Hellmann-Feynman : 0.452604E-01 0.344447E-01 0.426963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251578E-05 -0.966160E-05 0.114499E-03 + Hartree pot. SCF incomplete : -0.131129E-05 0.120459E-05 -0.318365E-05 + Pulay + GGA : -0.452082E-01 -0.344425E-01 -0.429432E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.484061E-04 -0.626295E-05 -0.235780E-02 + atom # 441 + Hellmann-Feynman : 0.317920E-01 -0.183974E-01 0.503974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121376E-04 -0.701283E-05 0.200695E-03 + Hartree pot. SCF incomplete : -0.118218E-06 0.472784E-06 -0.479347E-05 + Pulay + GGA : -0.319066E-01 0.184650E-01 -0.505489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.102583E-03 0.610910E-04 -0.131851E-02 + atom # 442 + Hellmann-Feynman : 0.692307E-01 0.233035E-01 -0.487712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.549661E-05 -0.133473E-04 -0.111871E-03 + Hartree pot. SCF incomplete : 0.133013E-05 -0.968572E-06 0.408193E-05 + Pulay + GGA : -0.692099E-01 -0.232154E-01 0.485133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.165884E-04 0.738474E-04 -0.268616E-02 + atom # 443 + Hellmann-Feynman : 0.499704E-01 -0.573319E-01 0.765723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234410E-05 0.251358E-04 0.225146E-03 + Hartree pot. SCF incomplete : 0.376244E-06 0.370151E-05 0.270134E-06 + Pulay + GGA : -0.501596E-01 0.574879E-01 -0.770409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.191234E-03 0.184795E-03 -0.446089E-02 + atom # 444 + Hellmann-Feynman : -0.144636E-01 0.829395E-02 -0.495993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117332E-04 0.512487E-05 -0.216130E-03 + Hartree pot. SCF incomplete : 0.608770E-06 -0.714835E-06 0.406406E-05 + Pulay + GGA : 0.145877E-01 -0.834997E-02 0.492878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : 0.112993E-03 -0.516057E-04 -0.332717E-02 + atom # 445 + Hellmann-Feynman : 0.321772E-01 0.113294E-01 0.157422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.967845E-05 0.747177E-05 -0.176111E-03 + Hartree pot. SCF incomplete : -0.110062E-05 -0.231357E-06 -0.349253E-05 + Pulay + GGA : -0.318969E-01 -0.118011E-01 -0.159825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.269548E-03 -0.464546E-03 -0.258241E-02 + atom # 446 + Hellmann-Feynman : 0.102233E+00 -0.688021E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139221E-02 0.749611E-03 0.900767E-02 + Hartree pot. SCF incomplete : -0.123414E-05 -0.157890E-05 0.369696E-05 + Pulay + GGA : -0.105556E+00 0.697235E-01 0.143466E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.193148E-02 0.166943E-02 0.848293E-01 + atom # 447 + Hellmann-Feynman : 0.152119E+00 -0.879094E-01 0.213899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247292E-03 0.142390E-03 0.172759E-02 + Hartree pot. SCF incomplete : -0.833652E-06 0.448641E-06 -0.291383E-06 + Pulay + GGA : -0.152674E+00 0.882431E-01 -0.222652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.802528E-03 0.476559E-03 -0.702501E-02 + atom # 448 + Hellmann-Feynman : 0.155262E+00 -0.208908E+00 -0.198666E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175356E-02 0.553843E-03 -0.851111E-02 + Hartree pot. SCF incomplete : 0.137612E-05 0.243372E-06 0.880636E-06 + Pulay + GGA : -0.158816E+00 0.209271E+00 0.204896E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.179901E-02 0.916844E-03 0.537925E-01 + atom # 449 + Hellmann-Feynman : 0.526895E-01 0.305871E-01 0.200686E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132250E-03 0.575717E-04 0.540368E-02 + Hartree pot. SCF incomplete : -0.296180E-06 0.114858E-05 0.257636E-07 + Pulay + GGA : -0.506146E-01 -0.293942E-01 -0.201238E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.220680E-02 0.125159E-02 -0.112877E-03 + atom # 450 + Hellmann-Feynman : -0.889316E-01 0.139756E+00 0.142315E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208874E-03 -0.331290E-03 -0.271814E-02 + Hartree pot. SCF incomplete : -0.344239E-06 -0.195146E-05 0.154164E-05 + Pulay + GGA : 0.854527E-01 -0.135419E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.327038E-02 0.400360E-02 -0.735471E-01 + atom # 451 + Hellmann-Feynman : 0.557026E-01 0.321829E-01 -0.151874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497288E-05 0.371992E-05 0.320830E-04 + Hartree pot. SCF incomplete : 0.555901E-06 0.956221E-06 0.250086E-05 + Pulay + GGA : -0.557307E-01 -0.321986E-01 0.150968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.225657E-04 -0.109950E-04 -0.872008E-03 + atom # 452 + Hellmann-Feynman : 0.606707E-02 0.552458E-01 -0.240139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196282E-04 -0.151437E-05 -0.142639E-02 + Hartree pot. SCF incomplete : 0.473064E-06 -0.680943E-06 -0.239556E-06 + Pulay + GGA : -0.626714E-02 -0.525749E-01 0.210675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.179974E-03 0.266875E-02 -0.308909E-01 + atom # 453 + Hellmann-Feynman : 0.261354E-01 0.141099E-01 -0.665868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125917E-06 0.477709E-05 -0.251653E-03 + Hartree pot. SCF incomplete : 0.783226E-06 0.308387E-06 0.203309E-05 + Pulay + GGA : -0.252172E-01 -0.136846E-01 0.648147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.918800E-03 0.430345E-03 -0.179701E-01 + atom # 454 + Hellmann-Feynman : 0.553208E-01 0.319894E-01 0.407637E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124748E-04 0.729764E-05 0.502803E-04 + Hartree pot. SCF incomplete : 0.687003E-05 0.338077E-05 0.509248E-05 + Pulay + GGA : -0.553334E-01 -0.319827E-01 -0.409987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.673617E-05 0.172928E-04 -0.229450E-02 + atom # 455 + Hellmann-Feynman : 0.359184E-01 0.242496E-01 0.462664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162137E-04 -0.841292E-07 0.189096E-03 + Hartree pot. SCF incomplete : -0.174655E-05 -0.167626E-05 -0.544646E-05 + Pulay + GGA : -0.359483E-01 -0.241833E-01 -0.463937E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.155032E-04 0.644796E-04 -0.108902E-02 + atom # 456 + Hellmann-Feynman : 0.595441E-01 -0.364713E-01 -0.414612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362869E-05 -0.207087E-05 -0.116748E-03 + Hartree pot. SCF incomplete : 0.785000E-06 0.150897E-06 0.609419E-05 + Pulay + GGA : -0.595569E-01 0.364522E-01 0.412356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.846094E-05 -0.210792E-04 -0.236617E-02 + atom # 457 + Hellmann-Feynman : -0.158083E-03 -0.101453E-03 0.582169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.827911E-05 0.389632E-05 0.362911E-03 + Hartree pot. SCF incomplete : -0.233238E-05 -0.104496E-05 0.688959E-06 + Pulay + GGA : 0.339673E-03 0.247506E-03 -0.586442E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.187537E-03 0.148904E-03 -0.390987E-02 + atom # 458 + Hellmann-Feynman : 0.212753E-01 0.213535E-01 -0.417757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.829731E-05 -0.108796E-04 -0.237173E-03 + Hartree pot. SCF incomplete : 0.813560E-05 0.980252E-05 0.124944E-05 + Pulay + GGA : -0.212353E-01 -0.214210E-01 0.414479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.398283E-04 -0.686260E-04 -0.351384E-02 + atom # 459 + Hellmann-Feynman : 0.308291E-01 -0.154477E-01 0.186580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105952E-04 0.136013E-04 -0.180092E-03 + Hartree pot. SCF incomplete : 0.427388E-06 0.566882E-05 -0.112805E-04 + Pulay + GGA : -0.307250E-01 0.154679E-01 -0.190157E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.115043E-03 0.394899E-04 -0.376878E-02 + atom # 460 + Hellmann-Feynman : 0.113915E+00 0.657637E-01 -0.143055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243797E-03 0.180338E-03 0.596280E-02 + Hartree pot. SCF incomplete : 0.230476E-05 -0.693399E-06 0.319076E-05 + Pulay + GGA : -0.114226E+00 -0.658999E-01 0.143852E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.647300E-04 0.434056E-04 0.856563E-01 + atom # 461 + Hellmann-Feynman : 0.643402E-01 -0.332305E-01 0.235804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371657E-05 -0.473052E-04 0.204285E-02 + Hartree pot. SCF incomplete : -0.451628E-06 0.187720E-05 -0.308610E-05 + Pulay + GGA : -0.641763E-01 0.334924E-01 -0.244287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.167158E-03 0.216406E-03 -0.644291E-02 + atom # 462 + Hellmann-Feynman : 0.646430E-02 0.217246E-01 -0.190187E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.739089E-03 0.335464E-03 -0.657231E-02 + Hartree pot. SCF incomplete : 0.410931E-06 -0.310841E-08 -0.238676E-05 + Pulay + GGA : -0.714164E-02 -0.214730E-01 0.196218E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.621638E-04 0.587025E-03 0.537298E-01 + atom # 463 + Hellmann-Feynman : 0.624076E-01 -0.596494E-01 0.190948E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710326E-04 0.356286E-03 0.524189E-02 + Hartree pot. SCF incomplete : 0.130728E-05 0.415009E-06 -0.301505E-06 + Pulay + GGA : -0.604612E-01 0.563899E-01 -0.191972E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.201881E-02 -0.290288E-02 -0.500411E-02 + atom # 464 + Hellmann-Feynman : 0.764393E-01 -0.146696E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146998E-03 0.284998E-03 -0.271815E-02 + Hartree pot. SCF incomplete : -0.213222E-05 0.377660E-06 0.229360E-05 + Pulay + GGA : -0.744238E-01 0.141512E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.186637E-02 -0.489827E-02 -0.735409E-01 + atom # 465 + Hellmann-Feynman : 0.623841E-01 0.328786E-01 -0.163266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113872E-04 -0.566984E-05 0.173489E-04 + Hartree pot. SCF incomplete : 0.191817E-05 -0.573056E-06 0.308024E-05 + Pulay + GGA : -0.623320E-01 -0.329135E-01 0.162312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.425737E-04 -0.410890E-04 -0.933814E-03 + atom # 466 + Hellmann-Feynman : 0.508396E-01 -0.222934E-01 -0.240225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.855187E-05 0.177688E-04 -0.142626E-02 + Hartree pot. SCF incomplete : 0.523497E-06 0.453530E-06 -0.611279E-06 + Pulay + GGA : -0.485921E-01 0.207240E-01 0.210759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.225660E-02 -0.155116E-02 -0.308929E-01 + atom # 467 + Hellmann-Feynman : 0.252947E-01 0.155670E-01 -0.665930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395987E-05 -0.202538E-05 -0.251523E-03 + Hartree pot. SCF incomplete : -0.627492E-06 0.364730E-06 0.140589E-05 + Pulay + GGA : -0.244373E-01 -0.150312E-01 0.648208E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.860768E-03 0.534167E-03 -0.179718E-01 + atom # 468 + Hellmann-Feynman : 0.524963E-01 0.220061E-01 0.426957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.898519E-05 0.417162E-05 0.115940E-03 + Hartree pot. SCF incomplete : 0.380356E-05 -0.904188E-06 -0.532666E-05 + Pulay + GGA : -0.524824E-01 -0.219497E-01 -0.429410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.866488E-05 0.596757E-04 -0.234256E-02 + atom # 469 + Hellmann-Feynman : 0.389522E-01 0.190300E-01 0.462681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775238E-05 0.150603E-04 0.189374E-03 + Hartree pot. SCF incomplete : -0.172806E-05 0.278808E-06 -0.534058E-05 + Pulay + GGA : -0.389126E-01 -0.190864E-01 -0.463954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.456917E-04 -0.409865E-04 -0.108926E-02 + atom # 470 + Hellmann-Feynman : -0.186816E-02 0.698530E-01 -0.414652E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214200E-06 0.471020E-05 -0.115672E-03 + Hartree pot. SCF incomplete : -0.490505E-06 0.108891E-05 0.599254E-05 + Pulay + GGA : 0.183957E-02 -0.698489E-01 0.412393E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.288664E-04 0.998790E-05 -0.236779E-02 + atom # 471 + Hellmann-Feynman : -0.246989E-01 0.719844E-01 0.765716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217206E-04 -0.134324E-04 0.224780E-03 + Hartree pot. SCF incomplete : 0.139674E-05 0.481793E-06 -0.650255E-06 + Pulay + GGA : 0.247091E-01 -0.721530E-01 -0.770404E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.333832E-04 -0.181491E-03 -0.446333E-02 + atom # 472 + Hellmann-Feynman : 0.291218E-01 0.785062E-02 -0.417710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121713E-04 -0.253369E-05 -0.237047E-03 + Hartree pot. SCF incomplete : 0.118189E-04 0.232875E-06 0.267699E-05 + Pulay + GGA : -0.291753E-01 -0.774030E-02 0.414438E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.538929E-04 0.108016E-03 -0.350595E-02 + atom # 473 + Hellmann-Feynman : 0.195684E-02 0.345024E-01 0.186582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186509E-04 0.775821E-06 -0.180098E-03 + Hartree pot. SCF incomplete : 0.582082E-05 -0.269698E-05 -0.971012E-05 + Pulay + GGA : -0.192331E-02 -0.343607E-01 -0.190152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.580009E-04 0.139709E-03 -0.375950E-02 + atom # 474 + Hellmann-Feynman : -0.856093E-02 0.123085E+00 -0.142713E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132427E-02 0.914614E-03 0.903642E-02 + Hartree pot. SCF incomplete : -0.127312E-05 0.191404E-05 0.277047E-05 + Pulay + GGA : 0.765003E-02 -0.126426E+00 0.143470E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.412094E-03 -0.242459E-02 0.848010E-01 + atom # 475 + Hellmann-Feynman : 0.347661E-02 0.722006E-01 0.235860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396898E-04 0.253524E-04 0.204191E-02 + Hartree pot. SCF incomplete : 0.977749E-06 -0.121874E-05 -0.107162E-05 + Pulay + GGA : -0.317378E-02 -0.721279E-01 -0.244361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.264123E-03 0.968464E-04 -0.645969E-02 + atom # 476 + Hellmann-Feynman : 0.222244E-01 -0.560709E-02 -0.190198E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.644163E-03 0.490429E-03 -0.656796E-02 + Hartree pot. SCF incomplete : -0.219544E-05 0.152276E-05 -0.190885E-05 + Pulay + GGA : -0.222931E-01 0.485931E-02 0.196226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.573327E-03 -0.255828E-03 0.537151E-01 + atom # 477 + Hellmann-Feynman : -0.225061E-06 -0.168001E+00 0.195911E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.796244E-08 0.359193E-03 0.485548E-02 + Hartree pot. SCF incomplete : 0.313138E-06 -0.585830E-07 -0.100209E-05 + Pulay + GGA : 0.950562E-07 0.160706E+00 -0.197033E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.191096E-06 -0.693626E-02 -0.636902E-02 + atom # 478 + Hellmann-Feynman : 0.100322E+00 -0.125870E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223090E-03 0.657605E-03 -0.120196E-02 + Hartree pot. SCF incomplete : -0.964972E-08 0.620939E-06 0.317984E-05 + Pulay + GGA : -0.963135E-01 0.120077E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.378559E-02 -0.513451E-02 -0.623803E-01 + atom # 479 + Hellmann-Feynman : 0.201763E-04 0.162886E-01 -0.473632E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101296E-07 -0.302167E-04 0.824358E-05 + Hartree pot. SCF incomplete : -0.119075E-05 -0.303869E-06 0.135599E-05 + Pulay + GGA : -0.191275E-04 -0.163520E-01 0.465418E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.131803E-06 -0.938799E-04 -0.811841E-03 + atom # 480 + Hellmann-Feynman : -0.780632E-05 -0.138380E-01 -0.159089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167253E-08 -0.315307E-04 -0.144183E-02 + Hartree pot. SCF incomplete : -0.116040E-08 0.709430E-06 0.356710E-06 + Pulay + GGA : 0.736252E-05 0.132098E-01 0.132471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.443288E-06 -0.659058E-03 -0.280597E-01 + atom # 481 + Hellmann-Feynman : 0.408314E-01 -0.406025E-01 -0.673671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247658E-05 -0.264882E-04 -0.253934E-03 + Hartree pot. SCF incomplete : 0.998059E-07 -0.118647E-06 -0.357355E-07 + Pulay + GGA : -0.393171E-01 0.392338E-01 0.653334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.151693E-02 -0.139529E-02 -0.205911E-01 + atom # 482 + Hellmann-Feynman : -0.270193E-05 0.956313E-01 0.510458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170689E-07 -0.869263E-05 0.128083E-03 + Hartree pot. SCF incomplete : -0.723195E-06 0.310902E-05 -0.527908E-05 + Pulay + GGA : 0.343478E-05 -0.954187E-01 -0.512853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.741263E-08 0.206971E-03 -0.227134E-02 + atom # 483 + Hellmann-Feynman : -0.925177E-05 0.367270E-01 0.503910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117827E-07 0.150114E-04 0.201025E-03 + Hartree pot. SCF incomplete : 0.727852E-06 0.148620E-05 -0.130127E-05 + Pulay + GGA : 0.814839E-05 -0.368596E-01 -0.505428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.387315E-06 -0.116032E-03 -0.131846E-02 + atom # 484 + Hellmann-Feynman : 0.549138E-01 0.483149E-01 -0.487742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136852E-04 0.269934E-05 -0.110679E-03 + Hartree pot. SCF incomplete : -0.903269E-06 0.432343E-06 0.305793E-05 + Pulay + GGA : -0.548317E-01 -0.483343E-01 0.485164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.675969E-04 -0.163113E-04 -0.268562E-02 + atom # 485 + Hellmann-Feynman : -0.172786E-04 -0.495589E-01 0.817524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339546E-07 0.139540E-04 0.268537E-03 + Hartree pot. SCF incomplete : 0.444554E-05 0.511929E-05 0.283533E-05 + Pulay + GGA : 0.101233E-04 0.501078E-01 -0.818683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.267583E-05 0.567936E-03 -0.887611E-03 + atom # 486 + Hellmann-Feynman : -0.175708E-04 -0.166016E-01 -0.496054E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.330026E-07 -0.108021E-04 -0.214760E-03 + Hartree pot. SCF incomplete : -0.236773E-06 -0.198090E-06 0.608063E-05 + Pulay + GGA : 0.186358E-04 0.167575E-01 0.492969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.795187E-06 0.144810E-03 -0.329409E-02 + atom # 487 + Hellmann-Feynman : 0.259429E-01 0.222888E-01 0.157332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298499E-05 -0.904816E-05 -0.173798E-03 + Hartree pot. SCF incomplete : 0.101608E-05 -0.395414E-06 -0.164480E-05 + Pulay + GGA : -0.262595E-01 -0.217918E-01 -0.159712E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.312626E-03 0.487547E-03 -0.255517E-02 + atom # 488 + Hellmann-Feynman : -0.382045E-03 0.114883E+01 -0.136824E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395667E-05 0.597809E-02 0.610473E-02 + Hartree pot. SCF incomplete : -0.132107E-05 -0.102918E-05 0.127067E-05 + Pulay + GGA : 0.443784E-03 -0.116635E+01 0.137544E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.564616E-04 -0.115476E-01 0.780355E-01 + atom # 489 + Hellmann-Feynman : 0.174713E-04 0.175741E+00 0.214033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384036E-07 -0.283578E-03 0.173125E-02 + Hartree pot. SCF incomplete : 0.130498E-05 0.431477E-06 -0.170880E-05 + Pulay + GGA : -0.186365E-04 -0.176293E+00 -0.222841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.101414E-06 -0.835225E-03 -0.707917E-02 + atom # 490 + Hellmann-Feynman : -0.103061E+00 0.238618E+00 -0.198640E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137157E-02 0.126825E-02 -0.854535E-02 + Hartree pot. SCF incomplete : 0.163916E-05 0.162513E-05 0.147826E-05 + Pulay + GGA : 0.101600E+00 -0.241885E+00 0.204865E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.880452E-04 -0.199745E-02 0.537067E-01 + atom # 491 + Hellmann-Feynman : -0.108456E+00 -0.624442E-01 0.197221E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112110E-03 0.457293E-04 0.458045E-02 + Hartree pot. SCF incomplete : 0.628891E-06 0.101366E-05 -0.109801E-06 + Pulay + GGA : 0.106001E+00 0.610226E-01 -0.198311E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.234251E-02 -0.137486E-02 -0.631999E-02 + atom # 492 + Hellmann-Feynman : -0.267043E-04 -0.101733E+00 0.146420E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.709562E-08 0.504975E-03 0.615558E-03 + Hartree pot. SCF incomplete : 0.996648E-06 0.167488E-05 0.625691E-06 + Pulay + GGA : 0.247304E-04 0.972909E-01 -0.146986E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.970184E-06 -0.393582E-02 -0.560502E-01 + atom # 493 + Hellmann-Feynman : -0.140690E+00 -0.812401E-01 -0.107480E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333648E-04 -0.185380E-04 -0.228161E-04 + Hartree pot. SCF incomplete : -0.185400E-05 0.545718E-06 0.105192E-05 + Pulay + GGA : 0.140631E+00 0.812032E-01 0.976832E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.938986E-04 -0.548913E-04 -0.100142E-02 + atom # 494 + Hellmann-Feynman : -0.119736E-01 -0.773912E-01 -0.184360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144574E-04 -0.137929E-04 -0.145551E-02 + Hartree pot. SCF incomplete : 0.864045E-06 0.404465E-06 0.245896E-06 + Pulay + GGA : 0.107281E-01 0.741018E-01 0.153255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.125904E-02 -0.330282E-02 -0.325597E-01 + atom # 495 + Hellmann-Feynman : -0.649849E-05 -0.912948E-01 -0.731157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212020E-08 -0.287927E-06 -0.263606E-03 + Hartree pot. SCF incomplete : 0.276584E-06 -0.113408E-06 0.858138E-06 + Pulay + GGA : 0.574473E-05 0.878288E-01 0.706235E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.479292E-06 -0.346642E-02 -0.251846E-01 + atom # 496 + Hellmann-Feynman : -0.837730E-02 -0.482731E-02 0.534571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940601E-05 -0.470065E-05 0.121716E-03 + Hartree pot. SCF incomplete : -0.969041E-07 0.157260E-05 -0.399308E-05 + Pulay + GGA : 0.837241E-02 0.482556E-02 -0.537281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.143873E-04 -0.488246E-05 -0.259191E-02 + atom # 497 + Hellmann-Feynman : -0.284809E-02 -0.348142E-01 0.488892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538108E-05 -0.124426E-05 0.210695E-03 + Hartree pot. SCF incomplete : 0.273134E-06 -0.153902E-05 -0.255019E-05 + Pulay + GGA : 0.280409E-02 0.347877E-01 -0.490564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.383465E-04 -0.293007E-04 -0.146441E-02 + atom # 498 + Hellmann-Feynman : -0.489000E-05 -0.414762E-01 -0.529258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.368548E-08 -0.105685E-04 -0.133743E-03 + Hartree pot. SCF incomplete : 0.159138E-07 -0.143828E-05 0.477466E-05 + Pulay + GGA : 0.460871E-05 0.413672E-01 0.526441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.261690E-06 -0.120993E-03 -0.294606E-02 + atom # 499 + Hellmann-Feynman : -0.177627E+00 -0.102646E+00 0.690156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143121E-04 0.123329E-04 0.359613E-03 + Hartree pot. SCF incomplete : 0.263815E-05 0.963914E-06 -0.732438E-06 + Pulay + GGA : 0.178673E+00 0.103209E+00 -0.689131E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : 0.106303E-02 0.576342E-03 0.138420E-02 + atom # 500 + Hellmann-Feynman : 0.166245E-01 0.597738E-01 -0.496889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.830197E-05 0.293647E-04 -0.224838E-03 + Hartree pot. SCF incomplete : -0.589870E-06 0.337618E-05 0.164945E-05 + Pulay + GGA : -0.165161E-01 -0.595383E-01 0.494066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.995014E-04 0.268177E-03 -0.304636E-02 + atom # 501 + Hellmann-Feynman : -0.448839E-05 -0.468515E-01 0.127945E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175151E-08 0.388884E-04 -0.146080E-03 + Hartree pot. SCF incomplete : 0.124916E-05 0.348554E-05 -0.154328E-05 + Pulay + GGA : 0.145403E-05 0.471661E-01 -0.129094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.178346E-05 0.357013E-03 -0.129686E-02 + atom # 502 + Hellmann-Feynman : 0.455795E+01 0.263130E+01 -0.519954E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100898E-01 -0.579379E-02 0.166873E-01 + Hartree pot. SCF incomplete : 0.476548E-05 0.597685E-05 0.194854E-05 + Pulay + GGA : -0.453464E+01 -0.261773E+01 0.529504E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.132220E-01 0.779043E-02 0.112190E+00 + atom # 503 + Hellmann-Feynman : -0.197176E+00 -0.193957E+00 0.270904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175584E-03 0.267050E-04 0.205896E-02 + Hartree pot. SCF incomplete : -0.655247E-06 -0.889281E-06 -0.374368E-05 + Pulay + GGA : 0.198433E+00 0.194254E+00 -0.274317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.108129E-02 0.323355E-03 -0.135720E-02 + atom # 504 + Hellmann-Feynman : 0.107383E-03 0.118333E+00 -0.244889E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444426E-06 0.103448E-02 -0.131968E-01 + Hartree pot. SCF incomplete : 0.236183E-05 -0.233768E-05 0.312555E-05 + Pulay + GGA : -0.759998E-04 -0.124512E+00 0.250986E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.333004E-04 -0.514668E-02 0.477781E-01 + atom # 505 + Hellmann-Feynman : -0.297518E-03 -0.370790E-03 -0.667549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323825E-06 0.595231E-04 0.152183E-01 + Hartree pot. SCF incomplete : -0.487932E-05 0.328486E-05 -0.422790E-05 + Pulay + GGA : 0.320950E-03 0.341583E-03 0.664382E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.182290E-04 0.336011E-04 -0.164598E-01 + atom # 506 + Hellmann-Feynman : -0.142335E-03 -0.210963E-03 0.992157E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.774705E-05 0.154811E-04 -0.532255E+00 + Hartree pot. SCF incomplete : -0.796287E-06 0.464452E-06 0.692021E-05 + Pulay + GGA : 0.130969E-03 0.212537E-03 -0.937758E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.441548E-05 0.175193E-04 0.117398E-01 + atom # 507 + Hellmann-Feynman : -0.530064E-06 0.234622E-04 0.145050E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316290E-05 -0.296810E-04 -0.385450E-01 + Hartree pot. SCF incomplete : -0.112236E-05 0.678382E-06 -0.374363E-05 + Pulay + GGA : 0.842539E-05 0.102404E-03 -0.136476E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.993586E-05 0.968638E-04 0.471866E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2406E-05 + | Change of sum of eigenvalues : -0.2896E-02 eV + | Change of total energy : 0.1584E-07 eV + | Change of forces : 0.3425E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 101 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.882 s 555.887 s + | Charge density & force component update : 451.487 s 451.510 s + | Density mixing : 0.066 s 0.020 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.024 s 26.025 s + | Hartree pot. SCF incomplete forces : 18.163 s 18.163 s + | Integration : 25.626 s 25.627 s + | Solution of K.-S. eqns. : 34.353 s 34.358 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 102 + + Date : 20240614, Time : 094107.854 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999532 + | Charge integration error : -0.0000000468 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.601006E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.601313E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145876 eV/Angstrom + | Dipole correction potential jump : -0.15607669 eV + Time summed over all CPUs for potential: real work 12427.718 s, elapsed 13147.015 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24848958 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11802.211 s, elapsed 13089.606 s + | Time get_set_full_local_matrix_scalapack: 2.004917 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.914 s + Finished solving standard eigenproblem + | Time : 21.619 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566174 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051935 eV (relative to internal zero) + | Occupation number: 1.99956090 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290563 eV (relative to internal zero) + | Occupation number: 0.69670483 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761372 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761661 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.72065133 Ha -13298277.63783957 eV + | XC energy correction : -34227.80580189 Ha -931385.98426660 eV + | XC potential correction : 44477.68388020 Ha 1210299.35773355 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09014491 Ha 25853.26824278 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839808.62757101 Ha -22852355.47125212 eV + | Total energy, T -> 0 : -839808.62774303 Ha -22852355.47593285 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62791504 Ha -22852355.48061358 eV + + Derived energy quantities: + | Kinetic energy : 852309.93274703 Ha 23192533.29314855 eV + | Electrostatic energy : -1657890.75451615 Ha -45113502.78013407 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281834 Ha -2.25360171 eV + | Sum of eigenvalues per atom : -26229.34445333 eV + | Total energy (T->0) per atom : -45073.67943971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944894 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.448 s + | Time get_set_full_local_matrix_scalapack: 1.770849 s + Time summed over all CPUs for getting density from density matrix: real work 18150.788 s, elapsed 19870.616 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.440 s + | Time get_set_full_local_matrix_scalapack: 1.758633 s + Evaluating density matrix + Finished density matrix calculation + | Time : 81.816 s + | Time get_set_full_local_matrix_scalapack: 1.845709 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.862421E-06 0.125341E+00 0.197224E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.910951E-08 -0.148254E-03 0.458029E-02 + Hartree pot. SCF incomplete : -0.347952E-06 -0.135149E-05 -0.542508E-06 + Pulay + GGA : 0.217689E-05 -0.122509E+00 -0.198314E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.957403E-06 0.268219E-02 -0.631686E-02 + atom # 2 + Hellmann-Feynman : 0.881363E-01 0.509940E-01 0.146421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.472775E-03 -0.313784E-03 0.615958E-03 + Hartree pot. SCF incomplete : -0.135682E-05 -0.158018E-05 0.286839E-06 + Pulay + GGA : -0.842957E-01 -0.487754E-01 -0.146988E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.336644E-02 0.190328E-02 -0.560434E-01 + atom # 3 + Hellmann-Feynman : -0.140233E-04 0.162449E+00 -0.107380E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231929E-08 0.391397E-04 -0.228436E-04 + Hartree pot. SCF incomplete : -0.774360E-06 0.308488E-06 0.888691E-08 + Pulay + GGA : 0.152370E-04 -0.162377E+00 0.975799E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.436992E-06 0.110744E-03 -0.100280E-02 + atom # 4 + Hellmann-Feynman : -0.138777E-04 -0.999840E-05 -0.168040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117031E-08 -0.145721E-06 -0.144064E-02 + Hartree pot. SCF incomplete : -0.970910E-07 0.285714E-06 -0.318137E-05 + Pulay + GGA : 0.134359E-04 -0.332055E-04 0.141475E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.537666E-06 -0.430640E-04 -0.280087E-01 + atom # 5 + Hellmann-Feynman : 0.790717E-01 0.455681E-01 -0.731120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451836E-06 0.374546E-06 -0.263992E-03 + Hartree pot. SCF incomplete : -0.179889E-06 -0.333040E-06 0.141106E-05 + Pulay + GGA : -0.760939E-01 -0.438815E-01 0.706199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.297808E-02 0.168661E-02 -0.251836E-01 + atom # 6 + Hellmann-Feynman : -0.428122E-05 0.963980E-02 0.534504E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.519516E-08 0.112702E-04 0.121304E-03 + Hartree pot. SCF incomplete : -0.298330E-06 -0.252951E-05 -0.379935E-05 + Pulay + GGA : 0.384177E-05 -0.962563E-02 -0.537210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.742980E-06 0.229107E-04 -0.258845E-02 + atom # 7 + Hellmann-Feynman : -0.206409E-04 -0.599451E-04 0.555268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559920E-08 0.539452E-06 0.243679E-03 + Hartree pot. SCF incomplete : 0.652689E-06 0.279157E-06 -0.228868E-05 + Pulay + GGA : 0.200918E-04 0.588775E-04 -0.556838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.979868E-07 -0.249035E-06 -0.132921E-02 + atom # 8 + Hellmann-Feynman : 0.360161E-01 0.207133E-01 -0.529224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987621E-05 0.587596E-05 -0.134018E-03 + Hartree pot. SCF incomplete : 0.253227E-06 0.888811E-06 0.648154E-05 + Pulay + GGA : -0.359213E-01 -0.206590E-01 0.526408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.104942E-03 0.611442E-04 -0.294355E-02 + atom # 9 + Hellmann-Feynman : -0.153525E-04 0.204843E+00 0.690196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388653E-08 -0.155173E-04 0.358354E-03 + Hartree pot. SCF incomplete : -0.338076E-06 -0.213295E-05 0.220121E-05 + Pulay + GGA : 0.149053E-04 -0.206014E+00 -0.689187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.781453E-06 -0.118878E-02 0.136960E-02 + atom # 10 + Hellmann-Feynman : -0.219421E-05 -0.424394E-04 -0.417636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337450E-09 0.230020E-06 -0.231847E-03 + Hartree pot. SCF incomplete : -0.961067E-06 -0.113270E-05 0.475131E-05 + Pulay + GGA : 0.278537E-05 0.448785E-04 0.414857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.369569E-06 0.153641E-05 -0.300657E-02 + atom # 11 + Hellmann-Feynman : 0.406683E-01 0.234261E-01 0.128008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303666E-04 -0.182773E-04 -0.147982E-03 + Hartree pot. SCF incomplete : -0.186137E-05 -0.908257E-06 -0.179279E-06 + Pulay + GGA : -0.409864E-01 -0.236002E-01 -0.129171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : -0.350344E-03 -0.193286E-03 -0.131179E-02 + atom # 12 + Hellmann-Feynman : 0.223303E-03 -0.526272E+01 -0.519796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226098E-05 0.116587E-01 0.166715E-01 + Hartree pot. SCF incomplete : -0.208137E-05 -0.624134E-05 0.354139E-05 + Pulay + GGA : -0.346523E-03 0.523578E+01 0.529351E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.123040E-03 -0.152941E-01 0.112231E+00 + atom # 13 + Hellmann-Feynman : -0.786422E-04 -0.369399E-03 0.623251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127338E-06 0.300043E-05 0.159427E-02 + Hartree pot. SCF incomplete : 0.314718E-05 -0.128490E-05 -0.662018E-05 + Pulay + GGA : 0.762742E-04 0.336619E-03 -0.621532E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.651816E-06 -0.310645E-04 0.330644E-02 + atom # 14 + Hellmann-Feynman : -0.102423E+00 -0.594991E-01 -0.244832E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837566E-03 -0.470637E-03 -0.131666E-01 + Hartree pot. SCF incomplete : 0.285167E-05 -0.220529E-05 0.389288E-05 + Pulay + GGA : 0.107713E+00 0.625017E-01 0.250933E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.445555E-02 0.252980E-02 0.478423E-01 + atom # 15 + Hellmann-Feynman : -0.104589E+00 0.111762E+00 0.198089E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190433E-03 -0.245414E-03 0.488743E-02 + Hartree pot. SCF incomplete : -0.530040E-06 -0.324833E-06 -0.256931E-05 + Pulay + GGA : 0.100375E+00 -0.106689E+00 -0.198997E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.402393E-02 0.482795E-02 -0.418966E-02 + atom # 16 + Hellmann-Feynman : -0.608426E-05 0.130070E+00 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334173E-07 -0.738073E-03 -0.965038E-03 + Hartree pot. SCF incomplete : 0.186590E-06 -0.469177E-06 0.197777E-05 + Pulay + GGA : 0.541812E-05 -0.123680E+00 -0.144768E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.446132E-06 0.565187E-02 -0.610702E-01 + atom # 17 + Hellmann-Feynman : -0.710119E-01 -0.260457E-01 -0.661599E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139771E-04 0.224494E-04 0.146501E-04 + Hartree pot. SCF incomplete : -0.614630E-06 0.762690E-06 0.472793E-07 + Pulay + GGA : 0.709319E-01 0.260010E-01 0.653154E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.666360E-04 -0.214197E-04 -0.829807E-03 + atom # 18 + Hellmann-Feynman : -0.610279E-01 0.490256E-01 -0.184431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465661E-05 0.191916E-04 -0.145569E-02 + Hartree pot. SCF incomplete : -0.794078E-06 -0.115734E-05 -0.231587E-05 + Pulay + GGA : 0.588387E-01 -0.463671E-01 0.153327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.219462E-02 0.267651E-02 -0.325623E-01 + atom # 19 + Hellmann-Feynman : -0.947313E-05 0.364806E-02 -0.670982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688082E-08 0.203812E-04 -0.253412E-03 + Hartree pot. SCF incomplete : 0.801317E-06 -0.785061E-07 0.188639E-05 + Pulay + GGA : 0.842518E-05 -0.255069E-02 0.647766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.253517E-06 0.111767E-02 -0.234674E-01 + atom # 20 + Hellmann-Feynman : -0.608109E-01 -0.696159E-01 0.494519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.657784E-05 -0.338477E-05 0.116390E-03 + Hartree pot. SCF incomplete : -0.105962E-06 -0.712259E-06 -0.325596E-05 + Pulay + GGA : 0.607614E-01 0.696045E-01 -0.496934E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.430151E-04 -0.154761E-04 -0.230173E-02 + atom # 21 + Hellmann-Feynman : -0.287653E-01 0.198190E-01 0.488910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462243E-05 -0.335305E-05 0.210321E-03 + Hartree pot. SCF incomplete : 0.678274E-06 0.283979E-06 -0.785289E-06 + Pulay + GGA : 0.287623E-01 -0.197644E-01 -0.490587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.692645E-05 0.514632E-04 -0.146837E-02 + atom # 22 + Hellmann-Feynman : -0.313102E-06 -0.454019E-01 -0.507560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598983E-08 -0.975528E-05 -0.126762E-03 + Hartree pot. SCF incomplete : 0.281887E-06 -0.108614E-05 0.244634E-05 + Pulay + GGA : -0.243955E-06 0.454927E-01 0.504893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.281160E-06 0.799460E-04 -0.279110E-02 + atom # 23 + Hellmann-Feynman : 0.904598E-01 0.127804E-01 0.797811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824083E-05 -0.327142E-04 0.357767E-03 + Hartree pot. SCF incomplete : 0.182936E-07 -0.572149E-06 0.541302E-05 + Pulay + GGA : -0.902877E-01 -0.143050E-01 -0.799289E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.180387E-03 -0.155795E-02 -0.111499E-02 + atom # 24 + Hellmann-Feynman : 0.433934E-01 -0.442943E-01 -0.496832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279836E-04 -0.710028E-05 -0.225846E-03 + Hartree pot. SCF incomplete : -0.832418E-06 -0.263217E-05 0.507445E-05 + Pulay + GGA : -0.432268E-01 0.440947E-01 0.493983E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.193676E-03 -0.209382E-03 -0.306901E-02 + atom # 25 + Hellmann-Feynman : 0.783873E-05 -0.718991E-01 0.752161E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124937E-08 -0.271764E-04 -0.157662E-03 + Hartree pot. SCF incomplete : 0.378437E-06 -0.230420E-05 -0.167439E-05 + Pulay + GGA : -0.930947E-05 0.709405E-01 -0.766293E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.109355E-05 -0.988022E-03 -0.157253E-02 + atom # 26 + Hellmann-Feynman : 0.181582E+00 -0.383103E+00 -0.145467E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184637E-02 -0.610170E-03 0.456580E-02 + Hartree pot. SCF incomplete : -0.493027E-06 0.155024E-05 0.262039E-05 + Pulay + GGA : -0.187802E+00 0.391345E+00 0.146246E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.437410E-02 0.763399E-02 0.824833E-01 + atom # 27 + Hellmann-Feynman : -0.696081E-01 0.267277E+00 0.271164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105759E-03 0.143765E-03 0.206547E-02 + Hartree pot. SCF incomplete : 0.124346E-05 0.450982E-05 -0.330158E-05 + Pulay + GGA : 0.692779E-01 -0.268471E+00 -0.274589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.223217E-03 -0.104594E-02 -0.136316E-02 + atom # 28 + Hellmann-Feynman : 0.645560E-04 -0.937844E+00 -0.120667E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156842E-05 0.170337E-03 -0.467761E-02 + Hartree pot. SCF incomplete : -0.157521E-05 -0.298541E-05 0.136694E-05 + Pulay + GGA : -0.354707E-04 0.939774E+00 0.126601E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.290786E-04 0.209778E-02 0.546642E-01 + atom # 29 + Hellmann-Feynman : 0.794039E-02 0.208292E-01 0.192349E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214649E-03 -0.453318E-04 0.533290E-02 + Hartree pot. SCF incomplete : -0.709126E-07 -0.365015E-07 0.564955E-06 + Pulay + GGA : -0.806816E-02 -0.204961E-01 -0.193189E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : 0.868078E-04 0.287734E-03 -0.306740E-02 + atom # 30 + Hellmann-Feynman : -0.251135E-01 0.142046E+00 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504988E-04 -0.754732E-03 -0.198541E-02 + Hartree pot. SCF incomplete : -0.163450E-07 -0.207621E-05 0.204923E-05 + Pulay + GGA : 0.233463E-01 -0.136773E+00 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.171673E-02 0.451571E-02 -0.671571E-01 + atom # 31 + Hellmann-Feynman : 0.674052E-01 -0.208338E-01 -0.108394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945355E-05 0.639696E-05 0.361580E-04 + Hartree pot. SCF incomplete : -0.286394E-06 0.134083E-06 0.806486E-06 + Pulay + GGA : -0.673803E-01 0.208283E-01 0.107528E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.340797E-04 0.104920E-05 -0.829071E-03 + atom # 32 + Hellmann-Feynman : -0.319140E-01 0.466914E-01 -0.206925E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272128E-04 0.131628E-04 -0.143932E-02 + Hartree pot. SCF incomplete : -0.616926E-06 -0.131606E-05 -0.211064E-05 + Pulay + GGA : 0.303381E-01 -0.456062E-01 0.177307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.160370E-02 0.109706E-02 -0.310587E-01 + atom # 33 + Hellmann-Feynman : -0.825284E-02 0.748496E-01 -0.697166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131344E-05 -0.238713E-05 -0.237907E-03 + Hartree pot. SCF incomplete : 0.236894E-06 0.679904E-06 0.212228E-05 + Pulay + GGA : 0.930612E-02 -0.731832E-01 0.675149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.105483E-02 0.166461E-02 -0.222527E-01 + atom # 34 + Hellmann-Feynman : 0.348175E-01 0.159180E-01 0.531624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127795E-05 0.191397E-04 0.846983E-04 + Hartree pot. SCF incomplete : -0.772051E-05 0.305970E-05 0.758821E-05 + Pulay + GGA : -0.347672E-01 -0.159834E-01 -0.533985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.413332E-04 -0.431374E-04 -0.226844E-02 + atom # 35 + Hellmann-Feynman : 0.121061E-01 -0.936488E-02 0.444770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154630E-05 -0.172342E-04 0.177903E-03 + Hartree pot. SCF incomplete : 0.126968E-05 -0.754194E-06 -0.287096E-05 + Pulay + GGA : -0.122880E-01 0.943129E-02 -0.446325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.182221E-03 0.484215E-04 -0.137937E-02 + atom # 36 + Hellmann-Feynman : -0.493817E-01 0.410608E-01 -0.459381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132171E-05 -0.476382E-05 -0.111330E-03 + Hartree pot. SCF incomplete : -0.476068E-06 -0.740074E-07 0.193589E-05 + Pulay + GGA : 0.493142E-01 -0.409353E-01 0.456714E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.693127E-04 0.120590E-03 -0.277578E-02 + atom # 37 + Hellmann-Feynman : 0.695404E-01 -0.110508E+00 0.607475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135926E-04 -0.708309E-05 0.257640E-03 + Hartree pot. SCF incomplete : 0.502435E-05 0.232121E-05 0.118634E-04 + Pulay + GGA : -0.692029E-01 0.110162E+00 -0.611740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.356159E-03 -0.351133E-03 -0.399604E-02 + atom # 38 + Hellmann-Feynman : -0.126368E-01 0.581636E-01 -0.480111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.448735E-05 -0.113381E-04 -0.217323E-03 + Hartree pot. SCF incomplete : -0.807425E-05 0.110398E-04 0.342822E-05 + Pulay + GGA : 0.125860E-01 -0.582712E-01 0.477206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.543848E-04 -0.107860E-03 -0.311893E-02 + atom # 39 + Hellmann-Feynman : -0.103883E+00 0.470018E-01 0.123706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158981E-04 -0.116826E-05 -0.130288E-03 + Hartree pot. SCF incomplete : -0.425889E-05 -0.533056E-07 -0.223605E-05 + Pulay + GGA : 0.103875E+00 -0.477082E-01 -0.125846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.279366E-04 -0.707640E-03 -0.227191E-02 + atom # 40 + Hellmann-Feynman : 0.158733E-01 -0.108558E+00 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105130E-03 0.470151E-04 0.627349E-02 + Hartree pot. SCF incomplete : 0.197371E-05 0.134385E-05 0.328603E-05 + Pulay + GGA : -0.159386E-01 0.108257E+00 0.143071E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.168549E-03 -0.253146E-03 0.858110E-01 + atom # 41 + Hellmann-Feynman : 0.869123E-01 -0.179561E+00 0.263529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161306E-04 -0.103593E-04 0.183473E-02 + Hartree pot. SCF incomplete : 0.606402E-05 0.102349E-04 -0.589864E-06 + Pulay + GGA : -0.868851E-01 0.179227E+00 -0.271763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.172036E-04 -0.333777E-03 -0.639896E-02 + atom # 42 + Hellmann-Feynman : 0.275104E-01 -0.977463E-01 -0.211402E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907409E-03 0.937223E-03 -0.693550E-02 + Hartree pot. SCF incomplete : 0.557374E-06 0.644813E-05 -0.993181E-05 + Pulay + GGA : -0.289916E-01 0.962183E-01 0.217634E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.573290E-03 -0.584401E-03 0.553813E-01 + atom # 43 + Hellmann-Feynman : 0.218551E-01 -0.330343E-02 0.192357E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843937E-04 0.180232E-03 0.533280E-02 + Hartree pot. SCF incomplete : -0.138611E-05 -0.330623E-06 0.304172E-06 + Pulay + GGA : -0.216253E-01 0.302322E-02 -0.193197E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.312831E-03 -0.100311E-03 -0.306087E-02 + atom # 44 + Hellmann-Feynman : 0.531358E-01 0.307894E-01 0.142816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204244E-03 -0.158724E-03 -0.299421E-02 + Hartree pot. SCF incomplete : -0.555436E-06 -0.408874E-06 -0.862185E-06 + Pulay + GGA : -0.513679E-01 -0.297691E-01 -0.143490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.156301E-02 0.861128E-03 -0.704014E-01 + atom # 45 + Hellmann-Feynman : 0.156540E-01 0.688114E-01 -0.108357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981907E-05 0.622358E-05 0.361479E-04 + Hartree pot. SCF incomplete : 0.787204E-07 -0.711008E-06 0.199093E-05 + Pulay + GGA : -0.156471E-01 -0.687872E-01 0.107491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.168886E-04 0.297523E-04 -0.828048E-03 + atom # 46 + Hellmann-Feynman : -0.324284E-01 -0.187250E-01 -0.191066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116763E-06 -0.288545E-07 -0.142119E-02 + Hartree pot. SCF incomplete : 0.259827E-06 0.378382E-06 -0.331851E-05 + Pulay + GGA : 0.301388E-01 0.173595E-01 0.164098E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.228926E-02 -0.136520E-02 -0.283926E-01 + atom # 47 + Hellmann-Feynman : 0.176894E-01 0.101697E-01 -0.788270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.538452E-05 -0.294502E-05 -0.220872E-03 + Hartree pot. SCF incomplete : -0.543225E-06 -0.434515E-06 0.145877E-05 + Pulay + GGA : -0.164120E-01 -0.946440E-02 0.765122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.127154E-02 0.701939E-03 -0.233670E-01 + atom # 48 + Hellmann-Feynman : 0.311310E-01 0.222211E-01 0.531608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154696E-04 -0.961618E-05 0.850868E-04 + Hartree pot. SCF incomplete : -0.100239E-05 -0.730690E-05 0.640950E-05 + Pulay + GGA : -0.311724E-01 -0.221334E-01 -0.533959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.270241E-04 0.707859E-04 -0.225955E-02 + atom # 49 + Hellmann-Feynman : -0.262888E-01 -0.151646E-01 0.452433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703109E-05 -0.322166E-05 0.208107E-03 + Hartree pot. SCF incomplete : 0.374864E-08 0.820880E-06 -0.554311E-05 + Pulay + GGA : 0.260954E-01 0.150541E-01 -0.453908E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.200339E-03 -0.112840E-03 -0.127238E-02 + atom # 50 + Hellmann-Feynman : 0.103899E+00 0.600058E-01 -0.466879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.769691E-05 -0.389279E-05 -0.104194E-03 + Hartree pot. SCF incomplete : 0.513506E-06 -0.547976E-06 0.541323E-05 + Pulay + GGA : -0.103863E+00 -0.599820E-01 0.464261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.279300E-04 0.193076E-04 -0.271655E-02 + atom # 51 + Hellmann-Feynman : -0.609763E-01 0.115459E+00 0.607575E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122697E-05 0.147330E-04 0.257400E-03 + Hartree pot. SCF incomplete : -0.590291E-06 -0.310383E-05 0.273807E-05 + Pulay + GGA : 0.608021E-01 -0.114940E+00 -0.611836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.173622E-03 0.530821E-03 -0.400092E-02 + atom # 52 + Hellmann-Feynman : 0.404125E-01 0.234185E-01 -0.459883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179035E-04 0.963978E-05 -0.288362E-03 + Hartree pot. SCF incomplete : 0.167194E-05 0.422135E-06 0.331583E-05 + Pulay + GGA : -0.404549E-01 -0.234130E-01 0.456424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.227846E-04 0.154876E-04 -0.374381E-02 + atom # 53 + Hellmann-Feynman : 0.315266E-01 0.182572E-01 0.146695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509313E-05 0.188460E-05 -0.155530E-03 + Hartree pot. SCF incomplete : -0.779648E-05 -0.406325E-05 -0.111251E-04 + Pulay + GGA : -0.313790E-01 -0.181370E-01 -0.149925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.144908E-03 0.117979E-03 -0.339701E-02 + atom # 54 + Hellmann-Feynman : -0.859696E-01 0.679470E-01 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423329E-04 -0.569385E-04 0.625653E-02 + Hartree pot. SCF incomplete : 0.164255E-05 0.182242E-05 0.343831E-05 + Pulay + GGA : 0.856522E-01 -0.678402E-01 0.143069E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.358086E-03 0.517364E-04 0.858204E-01 + atom # 55 + Hellmann-Feynman : 0.226719E-01 0.129839E-01 0.184092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353933E-04 -0.222008E-04 0.200745E-02 + Hartree pot. SCF incomplete : 0.117819E-04 -0.119925E-05 0.206955E-05 + Pulay + GGA : -0.220946E-01 -0.126025E-01 -0.193278E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.553679E-03 0.358039E-03 -0.717611E-02 + atom # 56 + Hellmann-Feynman : -0.389819E-01 -0.227247E-01 -0.176545E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.495398E-03 0.295299E-03 -0.656426E-02 + Hartree pot. SCF incomplete : 0.348707E-05 -0.377464E-05 -0.909179E-05 + Pulay + GGA : 0.386510E-01 0.225048E-01 0.182691E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : 0.167944E-03 0.716427E-04 0.548778E-01 + atom # 57 + Hellmann-Feynman : 0.443167E-01 -0.146242E+00 0.198090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101002E-03 0.259125E-03 0.488751E-02 + Hartree pot. SCF incomplete : -0.882841E-06 -0.827609E-07 -0.255421E-05 + Pulay + GGA : -0.420284E-01 0.140050E+00 -0.198998E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.218644E-02 -0.593214E-02 -0.419056E-02 + atom # 58 + Hellmann-Feynman : 0.110426E+00 -0.925368E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593094E-03 0.359677E-03 -0.198551E-02 + Hartree pot. SCF incomplete : -0.168725E-06 0.130731E-05 0.283714E-05 + Pulay + GGA : -0.106747E+00 0.883696E-01 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.308517E-02 -0.380624E-02 -0.671607E-01 + atom # 59 + Hellmann-Feynman : -0.581254E-01 -0.484802E-01 -0.661255E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259394E-04 0.211245E-05 0.147248E-04 + Hartree pot. SCF incomplete : 0.137947E-05 0.593157E-09 0.100845E-05 + Pulay + GGA : 0.580446E-01 0.484313E-01 0.652807E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.535237E-04 -0.467554E-04 -0.829030E-03 + atom # 60 + Hellmann-Feynman : 0.243514E-01 -0.509469E-01 -0.207010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202715E-05 -0.303057E-04 -0.143922E-02 + Hartree pot. SCF incomplete : -0.113688E-05 -0.434526E-06 -0.177617E-05 + Pulay + GGA : -0.241676E-01 0.489779E-01 0.177391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.180616E-03 -0.199965E-02 -0.310607E-01 + atom # 61 + Hellmann-Feynman : 0.607044E-01 -0.445621E-01 -0.697224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149932E-05 0.269745E-05 -0.237671E-03 + Hartree pot. SCF incomplete : 0.666990E-07 0.271222E-06 0.879634E-06 + Pulay + GGA : -0.587065E-01 0.445944E-01 0.675206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.199643E-02 0.353004E-04 -0.222554E-01 + atom # 62 + Hellmann-Feynman : -0.907599E-01 -0.178334E-01 0.494516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441033E-06 0.864870E-05 0.117428E-03 + Hartree pot. SCF incomplete : -0.394189E-06 0.144258E-05 -0.440815E-05 + Pulay + GGA : 0.907145E-01 0.177985E-01 -0.496928E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.453168E-04 -0.248485E-04 -0.229962E-02 + atom # 63 + Hellmann-Feynman : -0.211282E-02 0.152059E-01 0.444764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159129E-04 0.846762E-05 0.178322E-03 + Hartree pot. SCF incomplete : -0.183688E-05 0.343551E-06 -0.372301E-05 + Pulay + GGA : 0.207894E-02 -0.153937E-01 -0.446318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.516314E-04 -0.178990E-03 -0.137936E-02 + atom # 64 + Hellmann-Feynman : 0.108782E-01 -0.632670E-01 -0.459410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462460E-05 0.151567E-05 -0.111161E-03 + Hartree pot. SCF incomplete : 0.876924E-07 -0.260186E-07 0.561709E-05 + Pulay + GGA : -0.108114E-01 0.631500E-01 0.456737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.623289E-04 -0.115514E-03 -0.277850E-02 + atom # 65 + Hellmann-Feynman : 0.563209E-01 0.718830E-01 0.797800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274330E-04 0.286105E-04 0.355828E-03 + Hartree pot. SCF incomplete : -0.599104E-05 0.314367E-05 0.240186E-05 + Pulay + GGA : -0.576164E-01 -0.709857E-01 -0.799266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : -0.132887E-02 0.929083E-03 -0.110755E-02 + atom # 66 + Hellmann-Feynman : 0.439691E-01 -0.399673E-01 -0.480151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.693276E-05 0.106066E-04 -0.216516E-03 + Hartree pot. SCF incomplete : 0.751126E-05 -0.106672E-04 0.506909E-05 + Pulay + GGA : -0.441105E-01 0.399903E-01 0.477267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.140886E-03 0.229768E-04 -0.309491E-02 + atom # 67 + Hellmann-Feynman : -0.112122E-01 -0.113489E+00 0.123705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.996453E-05 -0.119855E-04 -0.131331E-03 + Hartree pot. SCF incomplete : 0.119530E-05 -0.137472E-05 -0.522142E-05 + Pulay + GGA : 0.105417E-01 0.113836E+00 -0.125839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.679249E-03 0.333136E-03 -0.227102E-02 + atom # 68 + Hellmann-Feynman : -0.241339E+00 0.348242E+00 -0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401199E-03 0.196495E-02 0.453870E-02 + Hartree pot. SCF incomplete : 0.371985E-05 -0.176684E-05 0.137938E-05 + Pulay + GGA : 0.245325E+00 -0.357619E+00 0.146238E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.439030E-02 -0.741408E-02 0.825622E-01 + atom # 69 + Hellmann-Feynman : -0.112058E+00 0.165048E+00 0.263601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139889E-04 -0.112465E-04 0.183326E-02 + Hartree pot. SCF incomplete : -0.186531E-05 -0.249922E-06 0.196308E-05 + Pulay + GGA : 0.111739E+00 -0.164801E+00 -0.271862E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.335141E-03 0.235920E-03 -0.642575E-02 + atom # 70 + Hellmann-Feynman : -0.707645E-01 0.723651E-01 -0.211396E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124683E-02 0.344824E-03 -0.694925E-02 + Hartree pot. SCF incomplete : -0.473319E-05 -0.116542E-05 0.216063E-05 + Pulay + GGA : 0.687213E-01 -0.729483E-01 0.217625E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.801064E-03 -0.239581E-03 0.553437E-01 + atom # 71 + Hellmann-Feynman : 0.108448E+00 -0.624402E-01 0.197222E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112126E-03 0.457269E-04 0.458048E-02 + Hartree pot. SCF incomplete : -0.678390E-06 0.302881E-06 -0.738706E-06 + Pulay + GGA : -0.105992E+00 0.610201E-01 -0.198312E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.234335E-02 -0.137407E-02 -0.632007E-02 + atom # 72 + Hellmann-Feynman : 0.112574E+00 -0.649184E-01 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604287E-03 0.307971E-03 -0.964870E-03 + Hartree pot. SCF incomplete : -0.124512E-05 0.991897E-06 0.256963E-05 + Pulay + GGA : -0.107042E+00 0.617182E-01 -0.144768E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.492566E-02 -0.289120E-02 -0.610716E-01 + atom # 73 + Hellmann-Feynman : 0.140697E+00 -0.812615E-01 -0.107444E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.333675E-04 -0.185477E-04 -0.228241E-04 + Hartree pot. SCF incomplete : 0.977974E-06 0.623102E-07 0.568463E-06 + Pulay + GGA : -0.140638E+00 0.812259E-01 0.976522E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.940972E-04 -0.540828E-04 -0.100147E-02 + atom # 74 + Hellmann-Feynman : 0.119634E-01 -0.773972E-01 -0.184358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144538E-04 -0.137956E-04 -0.145551E-02 + Hartree pot. SCF incomplete : -0.252946E-06 0.285647E-06 -0.239834E-05 + Pulay + GGA : -0.107189E-01 0.741074E-01 0.153257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.125874E-02 -0.330332E-02 -0.325598E-01 + atom # 75 + Hellmann-Feynman : 0.311694E-02 -0.186480E-02 -0.670990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173674E-04 -0.988255E-05 -0.253119E-03 + Hartree pot. SCF incomplete : -0.100325E-06 0.920111E-08 0.179618E-05 + Pulay + GGA : -0.213855E-02 0.126894E-02 0.647774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.995663E-03 -0.605739E-03 -0.234668E-01 + atom # 76 + Hellmann-Feynman : 0.838983E-02 -0.484124E-02 0.534572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940482E-05 -0.470535E-05 0.121708E-03 + Hartree pot. SCF incomplete : 0.103927E-05 0.117974E-05 -0.379549E-05 + Pulay + GGA : -0.838696E-02 0.483966E-02 -0.537281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.133131E-04 -0.511025E-05 -0.259124E-02 + atom # 77 + Hellmann-Feynman : 0.284495E-02 -0.348185E-01 0.488885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.538624E-05 -0.124468E-05 0.210687E-03 + Hartree pot. SCF incomplete : 0.476978E-06 -0.400077E-06 -0.669339E-06 + Pulay + GGA : -0.280194E-02 0.347909E-01 -0.490561E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.381008E-04 -0.292456E-04 -0.146555E-02 + atom # 78 + Hellmann-Feynman : -0.393743E-01 0.227673E-01 -0.507604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.821096E-05 0.516720E-05 -0.126299E-03 + Hartree pot. SCF incomplete : -0.548648E-06 0.834865E-06 0.598826E-05 + Pulay + GGA : 0.394478E-01 -0.228098E-01 0.504933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.647970E-04 -0.364821E-04 -0.279068E-02 + atom # 79 + Hellmann-Feynman : 0.177593E+00 -0.102649E+00 0.690151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142709E-04 0.123112E-04 0.359603E-03 + Hartree pot. SCF incomplete : 0.926473E-06 0.897096E-07 0.182165E-05 + Pulay + GGA : -0.178647E+00 0.103215E+00 -0.689128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : -0.106719E-02 0.577953E-03 0.138471E-02 + atom # 80 + Hellmann-Feynman : -0.166490E-01 0.597807E-01 -0.496909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828220E-05 0.293914E-04 -0.224830E-03 + Hartree pot. SCF incomplete : -0.968827E-06 0.212653E-05 0.654301E-05 + Pulay + GGA : 0.165415E-01 -0.595450E-01 0.494079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.100207E-03 0.267254E-03 -0.304777E-02 + atom # 81 + Hellmann-Feynman : -0.622654E-01 0.359748E-01 0.751242E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235889E-04 0.145871E-04 -0.156170E-03 + Hartree pot. SCF incomplete : -0.142857E-05 0.897614E-06 0.726258E-06 + Pulay + GGA : 0.613940E-01 -0.355048E-01 -0.765503E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.896427E-03 0.485479E-03 -0.158145E-02 + atom # 82 + Hellmann-Feynman : -0.455826E+01 0.263174E+01 -0.519900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100865E-01 -0.578928E-02 0.166823E-01 + Hartree pot. SCF incomplete : -0.394422E-05 0.301776E-05 -0.176585E-05 + Pulay + GGA : 0.453493E+01 -0.261829E+01 0.529459E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.132430E-01 0.765962E-02 0.112272E+00 + atom # 83 + Hellmann-Feynman : 0.197149E+00 -0.194006E+00 0.270927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175580E-03 0.267240E-04 0.205905E-02 + Hartree pot. SCF incomplete : 0.128825E-05 0.917928E-06 -0.181193E-05 + Pulay + GGA : -0.198409E+00 0.194303E+00 -0.274340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.108269E-02 0.325522E-03 -0.135613E-02 + atom # 84 + Hellmann-Feynman : -0.811840E+00 0.468520E+00 -0.120632E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141918E-03 -0.589773E-04 -0.468072E-02 + Hartree pot. SCF incomplete : -0.341558E-05 0.236499E-05 0.174438E-05 + Pulay + GGA : 0.813504E+00 -0.469522E+00 0.126563E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.180254E-02 -0.105782E-02 0.546294E-01 + atom # 85 + Hellmann-Feynman : 0.145629E+00 0.841858E-01 0.195901E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327726E-03 -0.208017E-03 0.485557E-02 + Hartree pot. SCF incomplete : 0.134084E-06 -0.281557E-06 -0.255187E-06 + Pulay + GGA : -0.139314E+00 -0.805432E-01 -0.197024E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.598742E-02 0.343434E-02 -0.637227E-02 + atom # 86 + Hellmann-Feynman : 0.159268E+00 -0.238497E-01 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.716702E-03 -0.197142E-03 -0.120182E-02 + Hartree pot. SCF incomplete : -0.536706E-06 -0.198203E-06 0.296245E-05 + Pulay + GGA : -0.152254E+00 0.232702E-01 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.629709E-02 -0.776816E-03 -0.623733E-01 + atom # 87 + Hellmann-Feynman : -0.140209E-01 -0.808849E-02 -0.472832E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270081E-04 0.160505E-04 0.819723E-05 + Hartree pot. SCF incomplete : -0.475828E-07 0.114450E-05 0.404108E-06 + Pulay + GGA : 0.140754E-01 0.811979E-02 0.464605E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.814090E-04 0.484923E-04 -0.814104E-03 + atom # 88 + Hellmann-Feynman : 0.729447E-01 0.283048E-01 -0.184436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191016E-04 -0.576859E-05 -0.145567E-02 + Hartree pot. SCF incomplete : -0.603464E-06 -0.824785E-07 -0.329218E-05 + Pulay + GGA : -0.695127E-01 -0.278005E-01 0.153332E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.345046E-02 0.498439E-03 -0.325626E-01 + atom # 89 + Hellmann-Feynman : 0.555745E-01 -0.150961E-01 -0.673629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245941E-04 0.114265E-04 -0.254600E-03 + Hartree pot. SCF incomplete : 0.750106E-06 -0.759468E-07 0.188893E-05 + Pulay + GGA : -0.536605E-01 0.144205E-01 0.653291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.193930E-02 -0.664308E-03 -0.205909E-01 + atom # 90 + Hellmann-Feynman : -0.827730E-01 -0.478267E-01 0.510436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.910349E-05 0.516169E-05 0.126482E-03 + Hartree pot. SCF incomplete : -0.128668E-05 -0.293952E-05 -0.348422E-05 + Pulay + GGA : 0.825861E-01 0.477261E-01 -0.512835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.179105E-03 -0.983275E-04 -0.227582E-02 + atom # 91 + Hellmann-Feynman : 0.315451E-01 0.149497E-01 0.488908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.656644E-06 0.625355E-05 0.210553E-03 + Hartree pot. SCF incomplete : -0.168093E-06 -0.101290E-05 -0.235759E-05 + Pulay + GGA : -0.314977E-01 -0.149729E-01 -0.490582E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.465687E-04 -0.179413E-04 -0.146601E-02 + atom # 92 + Hellmann-Feynman : -0.143857E-01 -0.716060E-01 -0.487799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818666E-05 0.110407E-04 -0.112011E-03 + Hartree pot. SCF incomplete : 0.383627E-06 -0.826327E-06 0.798639E-05 + Pulay + GGA : 0.144443E-01 0.715466E-01 0.485218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.508120E-04 -0.491684E-04 -0.268503E-02 + atom # 93 + Hellmann-Feynman : 0.430670E-01 0.247392E-01 0.817692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.563263E-05 -0.483136E-05 0.265887E-03 + Hartree pot. SCF incomplete : -0.849937E-06 -0.644305E-05 0.323850E-05 + Pulay + GGA : -0.435666E-01 -0.249905E-01 -0.818866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : -0.506093E-03 -0.262620E-03 -0.905096E-03 + atom # 94 + Hellmann-Feynman : -0.600880E-01 -0.154724E-01 -0.496855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195191E-04 -0.216097E-04 -0.225826E-03 + Hartree pot. SCF incomplete : -0.109353E-05 -0.983549E-07 0.279671E-05 + Pulay + GGA : 0.598171E-01 0.154423E-01 0.494005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.291470E-03 -0.517988E-04 -0.307273E-02 + atom # 95 + Hellmann-Feynman : -0.621548E-02 -0.335130E-01 0.157367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123508E-04 0.101433E-05 -0.176911E-03 + Hartree pot. SCF incomplete : 0.165393E-05 -0.182273E-05 0.138390E-05 + Pulay + GGA : 0.564153E-02 0.335516E-01 -0.159774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.559948E-03 0.377677E-04 -0.258206E-02 + atom # 96 + Hellmann-Feynman : -0.994820E+00 -0.573606E+00 -0.136837E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.506190E-02 -0.287189E-02 0.607703E-02 + Hartree pot. SCF incomplete : 0.374244E-06 0.134566E-05 0.160009E-05 + Pulay + GGA : 0.100991E+01 0.582251E+00 0.137557E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.100310E-01 0.577530E-02 0.781200E-01 + atom # 97 + Hellmann-Feynman : 0.266519E+00 -0.738023E-01 0.271177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.697252E-04 -0.162760E-03 0.205453E-02 + Hartree pot. SCF incomplete : -0.800702E-06 -0.170445E-05 -0.338006E-05 + Pulay + GGA : -0.267409E+00 0.746960E-01 -0.274565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.821123E-03 0.729151E-03 -0.133651E-02 + atom # 98 + Hellmann-Feynman : -0.258319E+00 -0.302476E-01 -0.198638E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.401644E-03 -0.177725E-02 -0.850553E-02 + Hartree pot. SCF incomplete : -0.100879E-05 -0.145698E-05 0.373649E-05 + Pulay + GGA : 0.260480E+00 0.331431E-01 0.204867E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.175828E-02 0.111680E-02 0.537819E-01 + atom # 99 + Hellmann-Feynman : 0.104576E+00 0.111770E+00 0.198087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190500E-03 -0.245411E-03 0.488739E-02 + Hartree pot. SCF incomplete : 0.768376E-06 -0.286058E-08 -0.185847E-05 + Pulay + GGA : -0.100362E+00 -0.106697E+00 -0.198995E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.402356E-02 0.482757E-02 -0.418970E-02 + atom # 100 + Hellmann-Feynman : 0.589017E-01 0.150004E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493575E-03 -0.583023E-03 -0.120188E-02 + Hartree pot. SCF incomplete : -0.514853E-06 -0.290004E-06 0.166122E-05 + Pulay + GGA : -0.558968E-01 -0.143636E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.251079E-02 0.578524E-02 -0.623787E-01 + atom # 101 + Hellmann-Feynman : 0.710111E-01 -0.260364E-01 -0.661515E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139640E-04 0.224561E-04 0.146560E-04 + Hartree pot. SCF incomplete : 0.800758E-06 -0.125829E-06 0.176447E-06 + Pulay + GGA : -0.709315E-01 0.259928E-01 0.653066E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.664118E-04 -0.213226E-04 -0.830048E-03 + atom # 102 + Hellmann-Feynman : 0.609844E-01 0.490126E-01 -0.184413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465576E-05 0.191901E-04 -0.145569E-02 + Hartree pot. SCF incomplete : 0.374448E-06 -0.796007E-06 -0.265283E-05 + Pulay + GGA : -0.587967E-01 -0.463553E-01 0.153310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.219276E-02 0.267571E-02 -0.325616E-01 + atom # 103 + Hellmann-Feynman : 0.147520E-01 0.556481E-01 -0.673650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221252E-04 0.157229E-04 -0.254621E-03 + Hartree pot. SCF incomplete : -0.210720E-06 0.688881E-06 0.204774E-05 + Pulay + GGA : -0.143523E-01 -0.537006E-01 0.653309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.421640E-03 0.196391E-02 -0.205937E-01 + atom # 104 + Hellmann-Feynman : 0.608250E-01 -0.696122E-01 0.494518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657899E-05 -0.338472E-05 0.116383E-03 + Hartree pot. SCF incomplete : -0.124356E-06 -0.177044E-05 -0.271913E-05 + Pulay + GGA : -0.607759E-01 0.696025E-01 -0.496932E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.423460E-04 -0.148466E-04 -0.230056E-02 + atom # 105 + Hellmann-Feynman : 0.287504E-01 0.198318E-01 0.488906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461477E-05 -0.334748E-05 0.210316E-03 + Hartree pot. SCF incomplete : 0.142901E-06 0.974203E-06 -0.609711E-06 + Pulay + GGA : -0.287480E-01 -0.197784E-01 -0.490584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.713206E-05 0.510947E-04 -0.146819E-02 + atom # 106 + Hellmann-Feynman : -0.692068E-01 0.233158E-01 -0.487725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552216E-05 -0.133296E-04 -0.111869E-03 + Hartree pot. SCF incomplete : -0.169474E-05 -0.289890E-06 0.384919E-05 + Pulay + GGA : 0.691855E-01 -0.232291E-01 0.485147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.174415E-04 0.731128E-04 -0.268636E-02 + atom # 107 + Hellmann-Feynman : -0.904783E-01 0.127815E-01 0.797808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825126E-05 -0.327313E-04 0.357823E-03 + Hartree pot. SCF incomplete : -0.212562E-05 0.535666E-06 0.530415E-05 + Pulay + GGA : 0.903074E-01 -0.143075E-01 -0.799285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.181253E-03 -0.155820E-02 -0.111347E-02 + atom # 108 + Hellmann-Feynman : -0.434077E-01 -0.442943E-01 -0.496822E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279759E-04 -0.709852E-05 -0.225819E-03 + Hartree pot. SCF incomplete : 0.538810E-06 -0.148082E-05 0.536944E-05 + Pulay + GGA : 0.432396E-01 0.440929E-01 0.493973E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.195470E-03 -0.210029E-03 -0.306979E-02 + atom # 109 + Hellmann-Feynman : -0.321448E-01 0.113505E-01 0.157431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964741E-05 0.746504E-05 -0.176101E-03 + Hartree pot. SCF incomplete : 0.131396E-05 -0.145544E-06 -0.338992E-05 + Pulay + GGA : 0.318614E-01 -0.118227E-01 -0.159832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.272355E-03 -0.464813E-03 -0.258065E-02 + atom # 110 + Hellmann-Feynman : -0.181545E+00 -0.383366E+00 -0.145470E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184579E-02 -0.613494E-03 0.456804E-02 + Hartree pot. SCF incomplete : 0.131337E-05 0.183204E-05 0.340156E-05 + Pulay + GGA : 0.187678E+00 0.391727E+00 0.146248E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.428820E-02 0.774934E-02 0.823901E-01 + atom # 111 + Hellmann-Feynman : 0.695626E-01 0.267298E+00 0.271170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106098E-03 0.143620E-03 0.206565E-02 + Hartree pot. SCF incomplete : -0.867573E-06 0.741358E-06 -0.286000E-05 + Pulay + GGA : -0.692262E-01 -0.268486E+00 -0.274594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.229443E-03 -0.104413E-02 -0.136177E-02 + atom # 112 + Hellmann-Feynman : -0.155133E+00 -0.208865E+00 -0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175326E-02 0.552671E-03 -0.851134E-02 + Hartree pot. SCF incomplete : 0.308603E-07 -0.264394E-05 0.240242E-05 + Pulay + GGA : 0.158776E+00 0.209233E+00 0.204916E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.188936E-02 0.917364E-03 0.538035E-01 + atom # 113 + Hellmann-Feynman : -0.123419E-04 0.193373E+00 0.187525E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138843E-07 -0.294751E-03 0.539388E-02 + Hartree pot. SCF incomplete : 0.504035E-06 0.110898E-05 -0.112309E-05 + Pulay + GGA : 0.110636E-04 -0.186726E+00 -0.188509E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.788118E-06 0.635301E-02 -0.444798E-02 + atom # 114 + Hellmann-Feynman : 0.251375E-01 0.142060E+00 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504848E-04 -0.754731E-03 -0.198561E-02 + Hartree pot. SCF incomplete : -0.371797E-06 -0.127945E-05 0.189879E-05 + Pulay + GGA : -0.233709E-01 -0.136788E+00 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.171570E-02 0.451573E-02 -0.671574E-01 + atom # 115 + Hellmann-Feynman : 0.315432E-05 0.276599E-01 -0.113938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.663519E-08 -0.150416E-04 0.248697E-04 + Hartree pot. SCF incomplete : -0.342040E-06 0.663750E-06 0.279608E-06 + Pulay + GGA : -0.293945E-05 -0.275579E-01 0.113043E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.120533E-06 0.876405E-04 -0.869961E-03 + atom # 116 + Hellmann-Feynman : -0.241447E-04 0.136316E+00 -0.209846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343371E-08 0.178731E-05 -0.145780E-02 + Hartree pot. SCF incomplete : -0.371639E-06 -0.516113E-06 -0.163165E-05 + Pulay + GGA : 0.232676E-04 -0.132181E+00 0.178843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.124536E-05 0.413705E-02 -0.324629E-01 + atom # 117 + Hellmann-Feynman : 0.826926E-02 0.748700E-01 -0.697167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132013E-05 -0.238301E-05 -0.237904E-03 + Hartree pot. SCF incomplete : -0.343847E-06 -0.565395E-06 0.219233E-05 + Pulay + GGA : -0.932271E-02 -0.732016E-01 0.675149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.105511E-02 0.166539E-02 -0.222529E-01 + atom # 118 + Hellmann-Feynman : -0.872904E-05 0.761308E-01 0.560100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273242E-08 -0.111200E-04 0.101486E-03 + Hartree pot. SCF incomplete : 0.243598E-06 -0.188671E-05 0.586450E-06 + Pulay + GGA : 0.769963E-05 -0.761227E-01 -0.562527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.788543E-06 -0.500137E-05 -0.232448E-02 + atom # 119 + Hellmann-Feynman : -0.267040E-05 -0.444205E-02 0.448628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637761E-08 -0.357191E-05 0.209131E-03 + Hartree pot. SCF incomplete : 0.103566E-07 -0.578879E-06 -0.161111E-05 + Pulay + GGA : 0.314096E-05 0.447297E-02 -0.450230E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.474541E-06 0.267700E-04 -0.139432E-02 + atom # 120 + Hellmann-Feynman : 0.493891E-01 0.410661E-01 -0.459388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132968E-05 -0.476408E-05 -0.111336E-03 + Hartree pot. SCF incomplete : 0.315027E-06 -0.880165E-06 0.272722E-05 + Pulay + GGA : -0.493225E-01 -0.409385E-01 0.456722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.682215E-04 0.121929E-03 -0.277481E-02 + atom # 121 + Hellmann-Feynman : 0.472991E-05 -0.119755E+00 0.715354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135556E-07 -0.534665E-04 0.331077E-03 + Hartree pot. SCF incomplete : -0.546858E-06 0.760189E-05 0.261906E-04 + Pulay + GGA : -0.637425E-05 0.118201E+00 -0.717475E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.217764E-05 -0.159964E-02 -0.176456E-02 + atom # 122 + Hellmann-Feynman : -0.879364E-05 0.183055E-01 -0.486373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603826E-08 -0.203262E-04 -0.228814E-03 + Hartree pot. SCF incomplete : 0.101484E-05 0.349931E-06 0.806607E-06 + Pulay + GGA : 0.660667E-05 -0.185431E-01 0.483789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.116610E-05 -0.257524E-03 -0.281141E-02 + atom # 123 + Hellmann-Feynman : 0.103925E+00 0.470069E-01 0.123699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158695E-04 -0.117710E-05 -0.130289E-03 + Hartree pot. SCF incomplete : 0.209161E-05 -0.561398E-06 -0.247808E-05 + Pulay + GGA : -0.103917E+00 -0.477123E-01 -0.125838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.261685E-04 -0.707124E-03 -0.227103E-02 + atom # 124 + Hellmann-Feynman : -0.369602E-04 -0.412310E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.621412E-06 0.775978E-04 0.669207E-02 + Hartree pot. SCF incomplete : -0.135450E-06 0.490422E-06 0.754718E-06 + Pulay + GGA : 0.219096E-04 0.404997E-01 0.142326E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.158074E-04 -0.653202E-03 0.859798E-01 + atom # 125 + Hellmann-Feynman : 0.225462E-04 -0.117743E+00 0.368362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122545E-06 -0.140308E-03 0.207940E-02 + Hartree pot. SCF incomplete : -0.104001E-06 0.214460E-04 -0.323472E-05 + Pulay + GGA : -0.205846E-04 0.115972E+00 -0.373872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.173507E-05 -0.189011E-02 -0.343360E-02 + atom # 126 + Hellmann-Feynman : -0.273376E-01 -0.976795E-01 -0.211412E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.905872E-03 0.936875E-03 -0.693552E-02 + Hartree pot. SCF incomplete : -0.126482E-05 0.674140E-05 -0.983756E-05 + Pulay + GGA : 0.289100E-01 0.961492E-01 0.217646E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.665285E-03 -0.586735E-03 0.553946E-01 + atom # 127 + Hellmann-Feynman : 0.205219E-01 0.119825E-01 0.193415E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400977E-05 -0.165359E-04 0.554329E-02 + Hartree pot. SCF incomplete : 0.155992E-05 0.213416E-05 0.123148E-05 + Pulay + GGA : -0.196861E-01 -0.115048E-01 -0.194087E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.841400E-03 0.463265E-03 -0.117844E-02 + atom # 128 + Hellmann-Feynman : 0.116547E-04 0.232193E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673517E-09 -0.222131E-03 -0.346929E-02 + Hartree pot. SCF incomplete : -0.319615E-06 -0.123464E-05 -0.262577E-06 + Pulay + GGA : -0.112717E-04 -0.224943E+00 -0.142687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.627047E-07 0.702657E-02 -0.731039E-01 + atom # 129 + Hellmann-Feynman : -0.179218E+00 -0.103453E+00 -0.112998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272732E-04 -0.150326E-04 0.380741E-04 + Hartree pot. SCF incomplete : 0.609601E-06 0.735760E-06 0.736990E-06 + Pulay + GGA : 0.179058E+00 0.103360E+00 0.111942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.186088E-03 -0.107791E-03 -0.101697E-02 + atom # 130 + Hellmann-Feynman : 0.474354E-01 0.575696E-01 -0.155498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387321E-05 0.633973E-05 -0.145277E-02 + Hartree pot. SCF incomplete : -0.556059E-06 0.126464E-06 -0.332681E-05 + Pulay + GGA : -0.451930E-01 -0.561287E-01 0.129361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.223799E-02 0.144737E-02 -0.275923E-01 + atom # 131 + Hellmann-Feynman : 0.108837E-04 -0.364667E-01 -0.756839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.535444E-08 0.216798E-05 -0.246186E-03 + Hartree pot. SCF incomplete : -0.189296E-06 -0.870278E-06 0.225893E-05 + Pulay + GGA : -0.951052E-05 0.367563E-01 0.736846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.117855E-05 0.290931E-03 -0.202364E-01 + atom # 132 + Hellmann-Feynman : -0.840946E-01 -0.485412E-01 0.516755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705155E-05 -0.305699E-05 0.124096E-03 + Hartree pot. SCF incomplete : -0.255288E-05 -0.342132E-06 -0.189100E-06 + Pulay + GGA : 0.839812E-01 0.484786E-01 -0.519052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.123063E-03 -0.659722E-04 -0.217319E-02 + atom # 133 + Hellmann-Feynman : 0.108489E-01 0.551696E-03 0.456072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671695E-05 0.481978E-05 0.215639E-03 + Hartree pot. SCF incomplete : 0.117335E-05 -0.109010E-05 -0.209209E-05 + Pulay + GGA : -0.108134E-01 -0.437782E-03 -0.457699E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.434768E-04 0.117644E-03 -0.141343E-02 + atom # 134 + Hellmann-Feynman : 0.770464E-05 -0.128559E+00 -0.435431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192963E-08 0.591642E-05 -0.958907E-04 + Hartree pot. SCF incomplete : -0.520138E-06 0.354288E-06 0.167704E-05 + Pulay + GGA : -0.733128E-05 0.128476E+00 0.432935E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.148705E-06 -0.765170E-04 -0.258989E-02 + atom # 135 + Hellmann-Feynman : -0.202132E-01 -0.116925E-01 0.672916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129597E-04 -0.565255E-05 0.322799E-03 + Hartree pot. SCF incomplete : 0.115321E-05 -0.736475E-05 0.165812E-04 + Pulay + GGA : 0.200522E-01 0.116243E-01 -0.675439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.172780E-03 -0.812504E-04 -0.218374E-02 + atom # 136 + Hellmann-Feynman : -0.763116E-01 0.536180E-01 -0.523331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634256E-05 0.135638E-04 -0.240792E-03 + Hartree pot. SCF incomplete : -0.129407E-04 -0.111806E-06 0.106536E-05 + Pulay + GGA : 0.763921E-01 -0.538221E-01 0.520500E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : 0.739660E-04 -0.190702E-03 -0.307149E-02 + atom # 137 + Hellmann-Feynman : 0.220670E-04 -0.186930E+00 0.163910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350395E-08 -0.181887E-04 -0.135556E-03 + Hartree pot. SCF incomplete : -0.198049E-05 0.546460E-06 -0.113432E-05 + Pulay + GGA : -0.217800E-04 0.186343E+00 -0.165738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.168995E-05 -0.604466E-03 -0.196473E-02 + atom # 138 + Hellmann-Feynman : -0.135051E-01 -0.792626E-02 -0.143603E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.947149E-04 0.960757E-04 0.545352E-02 + Hartree pot. SCF incomplete : -0.197542E-05 -0.103389E-05 -0.345965E-06 + Pulay + GGA : 0.134638E-01 0.789499E-02 0.144406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.514212E-04 0.637633E-04 0.857608E-01 + atom # 139 + Hellmann-Feynman : 0.387011E-01 -0.100907E+00 0.245912E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499081E-04 -0.860924E-04 0.206540E-02 + Hartree pot. SCF incomplete : 0.848493E-05 0.278208E-06 -0.333957E-05 + Pulay + GGA : -0.385931E-01 0.100204E+00 -0.253367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.166364E-03 -0.788658E-03 -0.539241E-02 + atom # 140 + Hellmann-Feynman : 0.656542E-04 -0.647762E-01 -0.187231E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.661634E-06 -0.547138E-05 -0.642008E-02 + Hartree pot. SCF incomplete : 0.271679E-05 -0.617203E-05 -0.172638E-04 + Pulay + GGA : -0.237191E-04 0.641469E-01 0.193404E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.453135E-04 -0.640918E-03 0.552917E-01 + atom # 141 + Hellmann-Feynman : 0.167299E+00 -0.964217E-01 0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239226E-03 0.119262E-03 0.539390E-02 + Hartree pot. SCF incomplete : 0.158483E-05 -0.108549E-05 -0.305627E-05 + Pulay + GGA : -0.161542E+00 0.930958E-01 -0.188510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.551931E-02 -0.320773E-02 -0.444601E-02 + atom # 142 + Hellmann-Feynman : 0.200846E+00 -0.115903E+00 0.141989E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157111E-03 0.495969E-04 -0.346940E-02 + Hartree pot. SCF incomplete : -0.129860E-05 0.965795E-06 0.178534E-05 + Pulay + GGA : -0.194574E+00 0.112273E+00 -0.142686E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.611387E-02 -0.357869E-02 -0.731115E-01 + atom # 143 + Hellmann-Feynman : 0.240102E-01 -0.138563E-01 -0.113951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138035E-04 0.879356E-05 0.247098E-04 + Hartree pot. SCF incomplete : 0.635376E-06 -0.808133E-06 0.833127E-06 + Pulay + GGA : -0.239213E-01 0.138058E-01 0.113056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.757568E-04 -0.425251E-04 -0.869280E-03 + atom # 144 + Hellmann-Feynman : 0.736074E-01 0.123323E-01 -0.155487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363201E-05 -0.657907E-05 -0.145275E-02 + Hartree pot. SCF incomplete : 0.290333E-06 -0.585319E-06 -0.172705E-05 + Pulay + GGA : -0.711994E-01 -0.111718E-01 0.129349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.241191E-02 0.115326E-02 -0.275924E-01 + atom # 145 + Hellmann-Feynman : -0.316180E-01 0.182352E-01 -0.756866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173238E-05 -0.807306E-06 -0.246171E-03 + Hartree pot. SCF incomplete : -0.954631E-06 0.648733E-06 0.151914E-05 + Pulay + GGA : 0.318969E-01 -0.184269E-01 0.736874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.279697E-03 -0.191803E-03 -0.202359E-01 + atom # 146 + Hellmann-Feynman : 0.660073E-01 -0.380379E-01 0.560082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101342E-04 0.593778E-05 0.101597E-03 + Hartree pot. SCF incomplete : -0.383369E-06 0.558155E-06 -0.331302E-05 + Pulay + GGA : -0.660116E-01 0.380389E-01 -0.562498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.148294E-04 0.751276E-05 -0.231826E-02 + atom # 147 + Hellmann-Feynman : 0.592800E-02 0.917896E-02 0.456097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.692961E-05 0.440873E-05 0.215587E-03 + Hartree pot. SCF incomplete : 0.550487E-06 0.115023E-05 -0.411637E-05 + Pulay + GGA : -0.581458E-02 -0.920381E-02 -0.457722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.120900E-03 -0.192954E-04 -0.141406E-02 + atom # 148 + Hellmann-Feynman : -0.111389E+00 0.643421E-01 -0.435454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477094E-05 -0.276608E-05 -0.958706E-04 + Hartree pot. SCF incomplete : 0.176056E-05 0.159470E-05 0.396561E-05 + Pulay + GGA : 0.111314E+00 -0.643023E-01 0.432950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.683102E-04 0.386032E-04 -0.259566E-02 + atom # 149 + Hellmann-Feynman : -0.103719E+00 0.598643E-01 0.715456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492885E-04 0.283160E-04 0.327891E-03 + Hartree pot. SCF incomplete : 0.296729E-05 0.642716E-06 0.337099E-05 + Pulay + GGA : 0.102338E+00 -0.590880E-01 -0.717546E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.142645E-02 0.805307E-03 -0.175854E-02 + atom # 150 + Hellmann-Feynman : 0.826878E-02 -0.927981E-01 -0.523385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143548E-04 -0.969403E-06 -0.241915E-03 + Hartree pot. SCF incomplete : -0.651111E-05 -0.917748E-05 0.444728E-05 + Pulay + GGA : -0.843178E-02 0.929865E-01 0.520550E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.155162E-03 0.178245E-03 -0.307310E-02 + atom # 151 + Hellmann-Feynman : -0.161900E+00 0.935783E-01 0.163942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164896E-04 0.931541E-05 -0.136329E-03 + Hartree pot. SCF incomplete : -0.332227E-05 0.170494E-05 -0.310960E-05 + Pulay + GGA : 0.161376E+00 -0.932891E-01 -0.165781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.544219E-03 0.300216E-03 -0.197931E-02 + atom # 152 + Hellmann-Feynman : -0.354394E-01 0.202809E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293997E-04 0.203911E-04 0.668766E-02 + Hartree pot. SCF incomplete : -0.798564E-06 0.930477E-06 0.468556E-05 + Pulay + GGA : 0.347897E-01 -0.199138E-01 0.142326E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.621073E-03 0.388407E-03 0.860134E-01 + atom # 153 + Hellmann-Feynman : -0.680297E-01 0.838960E-01 0.245988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511861E-04 0.876329E-04 0.206424E-02 + Hartree pot. SCF incomplete : 0.921863E-05 -0.104132E-04 -0.137555E-05 + Pulay + GGA : 0.674367E-01 -0.834029E-01 -0.253457E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.634938E-03 0.570280E-03 -0.540627E-02 + atom # 154 + Hellmann-Feynman : -0.559296E-01 0.321486E-01 -0.187241E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161944E-04 0.261994E-04 -0.641981E-02 + Hartree pot. SCF incomplete : 0.182193E-05 -0.167232E-05 -0.184705E-05 + Pulay + GGA : 0.554381E-01 -0.318597E-01 0.193409E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.505968E-03 0.313375E-03 0.552654E-01 + atom # 155 + Hellmann-Feynman : 0.148956E+00 0.349391E-01 0.198082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291380E-03 -0.704986E-04 0.488764E-02 + Hartree pot. SCF incomplete : -0.353965E-06 0.517209E-06 -0.212982E-05 + Pulay + GGA : -0.142453E+00 -0.338301E-01 -0.198990E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.621136E-02 0.103904E-02 -0.419123E-02 + atom # 156 + Hellmann-Feynman : 0.135512E+00 -0.491930E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643564E-03 0.272237E-03 -0.198581E-02 + Hartree pot. SCF incomplete : -0.227835E-05 -0.686328E-06 0.262323E-05 + Pulay + GGA : -0.130067E+00 0.480837E-01 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.479940E-02 -0.837741E-03 -0.671589E-01 + atom # 157 + Hellmann-Feynman : 0.129222E-01 0.745501E-01 -0.660936E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118868E-04 -0.225624E-04 0.145718E-04 + Hartree pot. SCF incomplete : 0.208088E-06 -0.851137E-06 0.713890E-06 + Pulay + GGA : -0.129200E-01 -0.744567E-01 0.652476E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.142998E-04 0.699638E-04 -0.830662E-03 + atom # 158 + Hellmann-Feynman : 0.117985E+00 -0.681708E-01 -0.209846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164645E-05 -0.100977E-05 -0.145768E-02 + Hartree pot. SCF incomplete : -0.860569E-06 0.724346E-06 -0.175835E-05 + Pulay + GGA : -0.114366E+00 0.660378E-01 0.178844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.361940E-02 -0.213329E-02 -0.324612E-01 + atom # 159 + Hellmann-Feynman : 0.690162E-01 -0.303427E-01 -0.697153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279923E-05 0.314090E-06 -0.237805E-03 + Hartree pot. SCF incomplete : -0.282357E-06 -0.399958E-06 0.187485E-05 + Pulay + GGA : -0.680709E-01 0.285500E-01 0.675138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.942233E-03 -0.179280E-02 -0.222510E-01 + atom # 160 + Hellmann-Feynman : -0.299171E-01 0.875303E-01 0.494546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.625334E-05 -0.429159E-05 0.116617E-03 + Hartree pot. SCF incomplete : -0.182284E-05 0.275872E-05 -0.494002E-05 + Pulay + GGA : 0.299255E-01 -0.874730E-01 -0.496965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.297628E-06 0.558338E-04 -0.230702E-02 + atom # 161 + Hellmann-Feynman : -0.384445E-02 0.218721E-02 0.448607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345205E-05 0.249765E-05 0.208774E-03 + Hartree pot. SCF incomplete : -0.102840E-05 0.131930E-05 -0.378443E-05 + Pulay + GGA : 0.386939E-02 -0.220153E-02 -0.450203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.204552E-04 -0.105037E-04 -0.139067E-02 + atom # 162 + Hellmann-Feynman : 0.602857E-01 0.222457E-01 -0.459408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349755E-05 0.331364E-05 -0.111433E-03 + Hartree pot. SCF incomplete : 0.985600E-06 0.930221E-06 0.598526E-05 + Pulay + GGA : -0.601509E-01 -0.222443E-01 0.456735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.132282E-03 0.567807E-05 -0.277911E-02 + atom # 163 + Hellmann-Feynman : -0.340296E-01 -0.848611E-01 0.797903E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362497E-04 0.999129E-05 0.352977E-03 + Hartree pot. SCF incomplete : -0.472800E-05 0.344007E-05 0.483642E-06 + Pulay + GGA : 0.326055E-01 0.855027E-01 -0.799363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : -0.146501E-02 0.655098E-03 -0.110589E-02 + atom # 164 + Hellmann-Feynman : 0.159054E-01 -0.915996E-02 -0.486397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176731E-04 0.102118E-04 -0.229131E-03 + Hartree pot. SCF incomplete : 0.167321E-05 0.564084E-06 0.489034E-05 + Pulay + GGA : -0.161311E-01 0.927488E-02 0.483807E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.241759E-03 0.125691E-03 -0.281417E-02 + atom # 165 + Hellmann-Feynman : 0.928129E-01 0.664668E-01 0.123677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554505E-05 0.134674E-04 -0.132575E-03 + Hartree pot. SCF incomplete : 0.129526E-05 0.126552E-05 -0.319832E-05 + Pulay + GGA : -0.934449E-01 -0.660856E-01 -0.125824E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : -0.625151E-03 0.395954E-03 -0.228358E-02 + atom # 166 + Hellmann-Feynman : -0.422489E+00 0.347583E-01 -0.145453E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144044E-02 -0.125692E-02 0.455738E-02 + Hartree pot. SCF incomplete : 0.345461E-05 -0.209269E-05 0.685692E-06 + Pulay + GGA : 0.432555E+00 -0.335262E-01 0.146234E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.862902E-02 -0.268747E-04 0.825968E-01 + atom # 167 + Hellmann-Feynman : -0.101995E+00 0.587472E-01 0.368496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121316E-03 0.699548E-04 0.207297E-02 + Hartree pot. SCF incomplete : -0.188371E-05 0.974432E-06 -0.148933E-05 + Pulay + GGA : 0.100412E+00 -0.578476E-01 -0.374006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.170622E-02 0.970602E-03 -0.343848E-02 + atom # 168 + Hellmann-Feynman : -0.982084E-01 0.250059E-01 -0.211397E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345975E-03 -0.122369E-02 -0.693276E-02 + Hartree pot. SCF incomplete : -0.192714E-05 0.445060E-05 0.358946E-05 + Pulay + GGA : 0.976871E-01 -0.229459E-01 0.217626E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.177240E-03 0.840697E-03 0.553607E-01 + atom # 169 + Hellmann-Feynman : 0.830092E-01 -0.239666E-01 0.190941E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289453E-03 -0.267875E-03 0.524210E-02 + Hartree pot. SCF incomplete : 0.191824E-07 -0.170190E-05 -0.115322E-05 + Pulay + GGA : -0.792162E-01 0.239085E-01 -0.191966E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.350348E-02 -0.327682E-03 -0.500408E-02 + atom # 170 + Hellmann-Feynman : 0.165387E+00 0.728565E-02 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355818E-03 -0.767129E-04 -0.271775E-02 + Hartree pot. SCF incomplete : -0.727471E-06 0.110666E-05 0.219644E-05 + Pulay + GGA : -0.159894E+00 -0.643855E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.513619E-02 0.771495E-03 -0.735405E-01 + atom # 171 + Hellmann-Feynman : 0.270472E-02 -0.703872E-01 -0.163270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335921E-07 0.136199E-04 0.170618E-04 + Hartree pot. SCF incomplete : 0.681199E-06 -0.547456E-06 0.140494E-05 + Pulay + GGA : -0.264694E-02 0.703582E-01 0.162316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.584949E-04 -0.159331E-04 -0.935796E-03 + atom # 172 + Hellmann-Feynman : 0.563831E-01 0.434196E-02 -0.207009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251667E-04 0.168518E-04 -0.143928E-02 + Hartree pot. SCF incomplete : -0.147681E-06 0.112211E-05 -0.305180E-05 + Pulay + GGA : -0.546193E-01 -0.358276E-02 0.177391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.178889E-02 0.777175E-03 -0.310606E-01 + atom # 173 + Hellmann-Feynman : -0.813623E-03 -0.297458E-01 -0.665881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.413303E-05 -0.234161E-05 -0.251841E-03 + Hartree pot. SCF incomplete : -0.602725E-06 0.481289E-06 0.232115E-05 + Pulay + GGA : 0.751428E-03 0.286886E-01 0.648159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.586649E-04 -0.105907E-02 -0.179709E-01 + atom # 174 + Hellmann-Feynman : 0.719291E-02 -0.564173E-01 0.426968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.651897E-05 0.603992E-05 0.114237E-03 + Hartree pot. SCF incomplete : 0.778963E-06 -0.221314E-05 -0.395327E-05 + Pulay + GGA : -0.722263E-02 0.563861E-01 -0.429435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.354521E-04 -0.273250E-04 -0.235708E-02 + atom # 175 + Hellmann-Feynman : -0.141454E-01 -0.578244E-02 0.444765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144485E-04 0.105204E-04 0.178168E-03 + Hartree pot. SCF incomplete : -0.939484E-06 0.516235E-06 -0.262789E-05 + Pulay + GGA : 0.142932E-01 0.590679E-02 -0.446320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.132380E-03 0.135389E-03 -0.137975E-02 + atom # 176 + Hellmann-Feynman : -0.614203E-01 -0.333040E-01 -0.414658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328116E-05 -0.276450E-05 -0.116999E-03 + Hartree pot. SCF incomplete : 0.270139E-08 0.705679E-07 0.716491E-05 + Pulay + GGA : 0.614053E-01 0.333291E-01 0.412400E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.182400E-04 0.223889E-04 -0.236857E-02 + atom # 177 + Hellmann-Feynman : -0.746365E-01 -0.145380E-01 0.765719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236823E-04 -0.104049E-04 0.224319E-03 + Hartree pot. SCF incomplete : 0.106936E-05 -0.179626E-05 0.738320E-06 + Pulay + GGA : 0.748576E-01 0.146591E-01 -0.770402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.245880E-03 0.108844E-03 -0.445770E-02 + atom # 178 + Hellmann-Feynman : 0.567744E-01 -0.181256E-01 -0.480065E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112462E-04 -0.405088E-06 -0.217719E-03 + Hartree pot. SCF incomplete : 0.232302E-05 -0.142624E-05 0.526686E-05 + Pulay + GGA : -0.568414E-01 0.182512E-01 0.477148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : -0.759817E-04 0.123845E-03 -0.312928E-02 + atom # 179 + Hellmann-Feynman : -0.288657E-01 -0.188186E-01 0.186529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820499E-05 -0.173462E-04 -0.181085E-03 + Hartree pot. SCF incomplete : 0.842783E-06 -0.203023E-05 -0.397136E-06 + Pulay + GGA : 0.288130E-01 0.187630E-01 -0.190109E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.437012E-04 -0.749760E-04 -0.376149E-02 + atom # 180 + Hellmann-Feynman : -0.110799E+00 -0.544608E-01 -0.142711E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.846015E-04 -0.151999E-02 0.901046E-02 + Hartree pot. SCF incomplete : -0.270602E-05 0.118864E-05 0.613380E-06 + Pulay + GGA : 0.113190E+00 0.568855E-01 0.143469E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.230370E-02 0.905923E-03 0.848030E-01 + atom # 181 + Hellmann-Feynman : -0.198913E+00 0.145335E-01 0.263626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.850052E-06 0.200573E-04 0.183552E-02 + Hartree pot. SCF incomplete : 0.311088E-06 0.529460E-06 -0.875822E-07 + Pulay + GGA : 0.198594E+00 -0.143566E-01 -0.271856E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.317395E-03 0.197443E-03 -0.639373E-02 + atom # 182 + Hellmann-Feynman : 0.159019E-01 -0.165623E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.870062E-04 -0.779539E-03 -0.656637E-02 + Hartree pot. SCF incomplete : -0.192758E-05 0.107816E-05 0.159663E-05 + Pulay + GGA : -0.152776E-01 0.170405E-01 0.196239E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.535388E-03 -0.300283E-03 0.537202E-01 + atom # 183 + Hellmann-Feynman : 0.206353E-01 0.841031E-01 0.190943E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360574E-03 -0.144885E-03 0.524190E-02 + Hartree pot. SCF incomplete : -0.784412E-06 0.172574E-06 -0.389999E-06 + Pulay + GGA : -0.187870E-01 -0.807914E-01 -0.191967E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.148700E-02 0.316699E-02 -0.500472E-02 + atom # 184 + Hellmann-Feynman : 0.877344E-01 0.507560E-01 0.144643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433772E-03 -0.291106E-03 -0.225792E-02 + Hartree pot. SCF incomplete : -0.536684E-07 0.248797E-06 0.236234E-05 + Pulay + GGA : -0.836321E-01 -0.483853E-01 -0.145251E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.366851E-02 0.207982E-02 -0.630132E-01 + atom # 185 + Hellmann-Feynman : -0.596281E-01 0.375258E-01 -0.163334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113768E-04 -0.594178E-05 0.171252E-04 + Hartree pot. SCF incomplete : -0.125236E-05 0.621354E-06 0.796541E-06 + Pulay + GGA : 0.596326E-01 -0.374609E-01 0.162381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.146245E-04 0.595214E-04 -0.934912E-03 + atom # 186 + Hellmann-Feynman : 0.120134E-01 0.690069E-02 -0.158987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273041E-04 0.156361E-04 -0.144195E-02 + Hartree pot. SCF incomplete : -0.324165E-06 -0.149894E-06 -0.289200E-05 + Pulay + GGA : -0.115062E-01 -0.665210E-02 0.132375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.534142E-03 0.264075E-03 -0.280564E-01 + atom # 187 + Hellmann-Feynman : -0.293449E-01 -0.169777E-01 -0.668974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849110E-05 -0.482022E-05 -0.256851E-03 + Hartree pot. SCF incomplete : 0.516461E-06 0.410194E-07 0.814802E-06 + Pulay + GGA : 0.288104E-01 0.166369E-01 0.647804E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.542479E-03 -0.345557E-03 -0.214264E-01 + atom # 188 + Hellmann-Feynman : -0.452668E-01 0.344409E-01 0.426963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249246E-05 -0.965984E-05 0.114477E-03 + Hartree pot. SCF incomplete : 0.567300E-06 0.243066E-05 -0.204702E-05 + Pulay + GGA : 0.452152E-01 -0.344406E-01 -0.429432E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.485659E-04 -0.695850E-05 -0.235702E-02 + atom # 189 + Hellmann-Feynman : -0.317694E-01 -0.183753E-01 0.503980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121361E-04 -0.700154E-05 0.200714E-03 + Hartree pot. SCF incomplete : 0.139679E-06 0.177892E-06 -0.191121E-05 + Pulay + GGA : 0.318842E-01 0.184427E-01 -0.505497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.102882E-03 0.606403E-04 -0.131893E-02 + atom # 190 + Hellmann-Feynman : 0.995582E-02 0.570261E-02 -0.389307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148635E-04 -0.918668E-05 -0.106859E-03 + Hartree pot. SCF incomplete : 0.179248E-05 -0.459690E-06 0.415609E-05 + Pulay + GGA : -0.991498E-02 -0.567444E-02 0.386971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.277639E-04 0.185303E-04 -0.243853E-02 + atom # 191 + Hellmann-Feynman : -0.499733E-01 -0.573218E-01 0.765731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.235273E-05 0.251521E-04 0.225098E-03 + Hartree pot. SCF incomplete : 0.298982E-05 -0.673630E-06 0.702083E-06 + Pulay + GGA : 0.501571E-01 0.574831E-01 -0.770416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.189143E-03 0.185693E-03 -0.445965E-02 + atom # 192 + Hellmann-Feynman : 0.144480E-01 0.830213E-02 -0.495993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117236E-04 0.512713E-05 -0.216107E-03 + Hartree pot. SCF incomplete : -0.159079E-06 0.381989E-06 0.619944E-05 + Pulay + GGA : -0.145746E-01 -0.835943E-02 0.492876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : -0.115054E-03 -0.517871E-04 -0.332721E-02 + atom # 193 + Hellmann-Feynman : -0.363485E-01 -0.209573E-01 0.106468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.528493E-06 -0.902018E-06 -0.218253E-03 + Hartree pot. SCF incomplete : -0.106469E-05 -0.676641E-08 -0.147236E-05 + Pulay + GGA : 0.362583E-01 0.209211E-01 -0.110130E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.906697E-04 -0.370467E-04 -0.388126E-02 + atom # 194 + Hellmann-Feynman : -0.102619E+00 -0.689410E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139526E-02 0.747680E-03 0.900725E-02 + Hartree pot. SCF incomplete : -0.304612E-06 -0.100531E-05 0.429880E-05 + Pulay + GGA : 0.105895E+00 0.698951E-01 0.143465E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.188081E-02 0.170077E-02 0.847678E-01 + atom # 195 + Hellmann-Feynman : -0.152068E+00 -0.879038E-01 0.213857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247177E-03 0.142345E-03 0.172751E-02 + Hartree pot. SCF incomplete : 0.321851E-06 -0.514866E-06 0.825633E-07 + Pulay + GGA : 0.152626E+00 0.882410E-01 -0.222604E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.805336E-03 0.479005E-03 -0.701888E-02 + atom # 196 + Hellmann-Feynman : -0.430150E-01 -0.251975E-01 -0.184219E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109305E-02 -0.609449E-03 -0.741185E-02 + Hartree pot. SCF incomplete : 0.148966E-05 -0.778991E-06 0.199265E-05 + Pulay + GGA : 0.444734E-01 0.259940E-01 0.190370E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.366827E-03 0.186263E-03 0.540934E-01 + atom # 197 + Hellmann-Feynman : -0.792922E-02 0.208181E-01 0.192348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214695E-03 -0.453371E-04 0.533293E-02 + Hartree pot. SCF incomplete : -0.373986E-06 0.116158E-05 0.438287E-06 + Pulay + GGA : 0.805765E-02 -0.204875E-01 -0.193188E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : -0.866381E-04 0.286383E-03 -0.306757E-02 + atom # 198 + Hellmann-Feynman : 0.889129E-01 0.139776E+00 0.142316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208888E-03 -0.331294E-03 -0.271797E-02 + Hartree pot. SCF incomplete : 0.101810E-06 -0.189519E-05 0.188830E-05 + Pulay + GGA : -0.854352E-01 -0.135438E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.326894E-02 0.400444E-02 -0.735477E-01 + atom # 199 + Hellmann-Feynman : -0.674182E-01 -0.208272E-01 -0.108401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.944601E-05 0.639154E-05 0.361634E-04 + Hartree pot. SCF incomplete : 0.445674E-06 0.132631E-05 0.639159E-06 + Pulay + GGA : 0.673929E-01 0.208214E-01 0.107535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.343160E-04 0.194382E-05 -0.829307E-03 + atom # 200 + Hellmann-Feynman : 0.319188E-01 0.467358E-01 -0.206908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272060E-04 0.131640E-04 -0.143932E-02 + Hartree pot. SCF incomplete : 0.802272E-06 -0.151924E-05 -0.247526E-05 + Pulay + GGA : -0.303443E-01 -0.456482E-01 0.177292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.160255E-02 0.109919E-02 -0.310580E-01 + atom # 201 + Hellmann-Feynman : -0.261279E-01 0.141284E-01 -0.665858E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123769E-06 0.477647E-05 -0.251639E-03 + Hartree pot. SCF incomplete : 0.811844E-07 -0.529002E-06 0.159889E-05 + Pulay + GGA : 0.252084E-01 -0.137015E-01 0.648137E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.919326E-03 0.431155E-03 -0.179701E-01 + atom # 202 + Hellmann-Feynman : -0.348021E-01 0.159180E-01 0.531632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125386E-05 0.191352E-04 0.846959E-04 + Hartree pot. SCF incomplete : 0.658022E-05 0.340822E-05 0.763553E-05 + Pulay + GGA : 0.347528E-01 -0.159831E-01 -0.533994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.415057E-04 -0.425607E-04 -0.226949E-02 + atom # 203 + Hellmann-Feynman : -0.120920E-01 -0.934580E-02 0.444771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155399E-05 -0.172237E-04 0.177916E-03 + Hartree pot. SCF incomplete : -0.108272E-05 -0.189612E-05 -0.216856E-05 + Pulay + GGA : 0.122732E-01 0.941354E-02 -0.446327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.181641E-03 0.486183E-04 -0.138041E-02 + atom # 204 + Hellmann-Feynman : -0.595544E-01 -0.364712E-01 -0.414627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360747E-05 -0.208028E-05 -0.116758E-03 + Hartree pot. SCF incomplete : -0.341952E-06 0.952315E-06 0.557164E-05 + Pulay + GGA : 0.595653E-01 0.364519E-01 0.412371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.694466E-05 -0.204078E-04 -0.236630E-02 + atom # 205 + Hellmann-Feynman : -0.695617E-01 -0.110531E+00 0.607483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135853E-04 -0.705291E-05 0.257688E-03 + Hartree pot. SCF incomplete : -0.527251E-05 0.799543E-05 0.150112E-04 + Pulay + GGA : 0.692224E-01 0.110176E+00 -0.611754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.358172E-03 -0.353968E-03 -0.399824E-02 + atom # 206 + Hellmann-Feynman : 0.126351E-01 0.581661E-01 -0.480105E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.450119E-05 -0.113443E-04 -0.217317E-03 + Hartree pot. SCF incomplete : 0.724717E-05 0.103556E-04 0.378716E-05 + Pulay + GGA : -0.125844E-01 -0.582720E-01 0.477201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.534783E-04 -0.106875E-03 -0.311816E-02 + atom # 207 + Hellmann-Feynman : -0.308518E-01 -0.154536E-01 0.186556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105987E-04 0.135887E-04 -0.180132E-03 + Hartree pot. SCF incomplete : 0.124156E-05 0.423401E-05 -0.115342E-04 + Pulay + GGA : 0.307431E-01 0.154761E-01 -0.190132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.118071E-03 0.402996E-04 -0.376755E-02 + atom # 208 + Hellmann-Feynman : -0.160617E-01 -0.108556E+00 -0.142276E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104226E-03 0.465957E-04 0.627274E-02 + Hartree pot. SCF incomplete : -0.508982E-06 -0.152102E-05 0.231266E-05 + Pulay + GGA : 0.160783E-01 0.108265E+00 0.143071E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.120394E-03 -0.246554E-03 0.857766E-01 + atom # 209 + Hellmann-Feynman : -0.868822E-01 -0.179499E+00 0.263444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159310E-04 -0.101637E-04 0.183463E-02 + Hartree pot. SCF incomplete : -0.680810E-05 0.116336E-04 0.491229E-06 + Pulay + GGA : 0.868615E-01 0.179158E+00 -0.271673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.116090E-04 -0.339000E-03 -0.639345E-02 + atom # 210 + Hellmann-Feynman : -0.630546E-02 0.217469E-01 -0.190194E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.737910E-03 0.335802E-03 -0.657241E-02 + Hartree pot. SCF incomplete : -0.164665E-05 0.742432E-06 -0.279751E-05 + Pulay + GGA : 0.707166E-02 -0.215005E-01 0.196227E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.266400E-04 0.582915E-03 0.537530E-01 + atom # 211 + Hellmann-Feynman : -0.205347E-01 0.120179E-01 0.193415E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405612E-05 -0.164979E-04 0.554332E-02 + Hartree pot. SCF incomplete : 0.638895E-08 -0.294554E-06 0.269391E-05 + Pulay + GGA : 0.196969E-01 -0.115363E-01 -0.194087E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.841929E-03 0.464781E-03 -0.117873E-02 + atom # 212 + Hellmann-Feynman : -0.531551E-01 0.307931E-01 0.142817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204268E-03 -0.158746E-03 -0.299405E-02 + Hartree pot. SCF incomplete : 0.958779E-06 -0.331533E-06 -0.332127E-06 + Pulay + GGA : 0.513864E-01 -0.297728E-01 -0.143491E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.156351E-02 0.861185E-03 -0.704007E-01 + atom # 213 + Hellmann-Feynman : 0.179218E+00 -0.103481E+00 -0.113008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272828E-04 -0.150404E-04 0.380838E-04 + Hartree pot. SCF incomplete : 0.177657E-06 0.170482E-07 0.301153E-06 + Pulay + GGA : -0.179059E+00 0.103389E+00 0.111951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.186444E-03 -0.107075E-03 -0.101790E-02 + atom # 214 + Hellmann-Feynman : -0.474402E-01 0.575881E-01 -0.155492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.387055E-05 0.633584E-05 -0.145277E-02 + Hartree pot. SCF incomplete : 0.600144E-06 0.971729E-06 -0.382854E-05 + Pulay + GGA : 0.451958E-01 -0.561481E-01 0.129356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.223990E-02 0.144738E-02 -0.275924E-01 + atom # 215 + Hellmann-Feynman : -0.176833E-01 0.101766E-01 -0.788274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537619E-05 -0.294905E-05 -0.220873E-03 + Hartree pot. SCF incomplete : 0.288190E-06 -0.232658E-06 0.191694E-05 + Pulay + GGA : 0.164075E-01 -0.947116E-02 0.765127E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.127008E-02 0.702289E-03 -0.233666E-01 + atom # 216 + Hellmann-Feynman : 0.841086E-01 -0.485471E-01 0.516761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704015E-05 -0.307018E-05 0.124086E-03 + Hartree pot. SCF incomplete : 0.220019E-05 -0.118852E-05 0.251143E-05 + Pulay + GGA : -0.839955E-01 0.484852E-01 -0.519061E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.122322E-03 -0.661719E-04 -0.217353E-02 + atom # 217 + Hellmann-Feynman : -0.108317E-01 0.548350E-03 0.456088E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671371E-05 0.481439E-05 0.215650E-03 + Hartree pot. SCF incomplete : -0.637609E-06 -0.295809E-06 -0.279295E-05 + Pulay + GGA : 0.107950E-01 -0.434205E-03 -0.457714E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.441071E-04 0.118663E-03 -0.141335E-02 + atom # 218 + Hellmann-Feynman : -0.103899E+00 0.600150E-01 -0.466900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770411E-05 -0.388727E-05 -0.104210E-03 + Hartree pot. SCF incomplete : 0.684849E-06 -0.796499E-06 0.402557E-05 + Pulay + GGA : 0.103861E+00 -0.599914E-01 0.464285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.296659E-04 0.188807E-04 -0.271517E-02 + atom # 219 + Hellmann-Feynman : 0.201673E-01 -0.117049E-01 0.672901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129348E-04 -0.566481E-05 0.322722E-03 + Hartree pot. SCF incomplete : 0.674185E-05 -0.286054E-05 0.292924E-04 + Pulay + GGA : -0.200176E-01 0.116322E-01 -0.675439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.169423E-03 -0.812774E-04 -0.218516E-02 + atom # 220 + Hellmann-Feynman : 0.763080E-01 0.536268E-01 -0.523320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.632913E-05 0.135568E-04 -0.240777E-03 + Hartree pot. SCF incomplete : 0.127736E-04 0.472585E-06 -0.100994E-05 + Pulay + GGA : -0.763893E-01 -0.538311E-01 0.520489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : -0.748002E-04 -0.190247E-03 -0.307295E-02 + atom # 221 + Hellmann-Feynman : -0.315306E-01 0.182567E-01 0.146642E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512071E-05 0.191409E-05 -0.155583E-03 + Hartree pot. SCF incomplete : 0.831292E-05 -0.319772E-05 -0.957623E-05 + Pulay + GGA : 0.313812E-01 -0.181394E-01 -0.149872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.146188E-03 0.116086E-03 -0.339492E-02 + atom # 222 + Hellmann-Feynman : 0.133904E-01 -0.792818E-02 -0.143603E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957168E-04 0.958418E-04 0.545322E-02 + Hartree pot. SCF incomplete : 0.686010E-06 0.187495E-06 -0.436854E-05 + Pulay + GGA : -0.133798E-01 0.789433E-02 0.144406E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.844192E-04 0.621845E-04 0.857474E-01 + atom # 223 + Hellmann-Feynman : -0.386798E-01 -0.100924E+00 0.245888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500544E-04 -0.860242E-04 0.206533E-02 + Hartree pot. SCF incomplete : -0.144622E-05 0.899613E-05 -0.312626E-05 + Pulay + GGA : 0.385616E-01 0.100211E+00 -0.253340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.169747E-03 -0.790648E-03 -0.538951E-02 + atom # 224 + Hellmann-Feynman : 0.391524E-01 -0.227571E-01 -0.176548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494056E-03 0.295547E-03 -0.656452E-02 + Hartree pot. SCF incomplete : -0.505772E-05 0.374636E-05 -0.192333E-04 + Pulay + GGA : -0.387293E-01 0.225297E-01 0.182697E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : -0.760364E-04 0.718210E-04 0.549000E-01 + atom # 225 + Hellmann-Feynman : 0.235629E-04 -0.235368E-01 0.193417E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104919E-07 -0.234220E-04 0.554355E-02 + Hartree pot. SCF incomplete : -0.993383E-06 -0.227761E-05 0.186758E-05 + Pulay + GGA : -0.212403E-04 0.225691E-01 -0.194089E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.133971E-05 -0.993311E-03 -0.117616E-02 + atom # 226 + Hellmann-Feynman : -0.200795E+00 -0.115886E+00 0.141990E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157091E-03 0.495858E-04 -0.346943E-02 + Hartree pot. SCF incomplete : 0.164489E-07 0.852348E-06 -0.109364E-05 + Pulay + GGA : 0.194526E+00 0.112258E+00 -0.142686E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.611165E-02 -0.357796E-02 -0.731113E-01 + atom # 227 + Hellmann-Feynman : -0.266514E-04 0.206965E+00 -0.113010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389292E-08 0.320914E-04 0.383419E-04 + Hartree pot. SCF incomplete : 0.366541E-06 -0.136525E-05 -0.446528E-06 + Pulay + GGA : 0.267589E-04 -0.206778E+00 0.111953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.470107E-06 0.217450E-03 -0.101901E-02 + atom # 228 + Hellmann-Feynman : 0.156718E-04 -0.213066E-04 -0.306167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.874951E-09 -0.267953E-07 -0.142389E-02 + Hartree pot. SCF incomplete : -0.238921E-06 0.826282E-07 -0.395440E-05 + Pulay + GGA : -0.148352E-04 -0.234448E-04 0.275616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.596819E-06 -0.446956E-04 -0.319793E-01 + atom # 229 + Hellmann-Feynman : 0.316394E-01 0.182346E-01 -0.756866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173967E-05 -0.804784E-06 -0.246180E-03 + Hartree pot. SCF incomplete : 0.235684E-06 0.446763E-06 0.285492E-05 + Pulay + GGA : -0.319151E-01 -0.184265E-01 0.736875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.277177E-03 -0.192270E-03 -0.202344E-01 + atom # 230 + Hellmann-Feynman : -0.368549E-05 0.970741E-01 0.516833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.382632E-07 0.736524E-05 0.123147E-03 + Hartree pot. SCF incomplete : 0.518791E-06 0.138055E-05 -0.206248E-05 + Pulay + GGA : 0.444472E-05 -0.969377E-01 -0.519129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.123976E-05 0.145183E-03 -0.217518E-02 + atom # 231 + Hellmann-Feynman : 0.228198E-05 0.334091E-06 0.492239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.585041E-08 0.628634E-06 0.233615E-03 + Hartree pot. SCF incomplete : -0.458063E-06 0.583968E-06 -0.132163E-05 + Pulay + GGA : -0.159631E-05 -0.816761E-06 -0.494040E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.221748E-06 0.729932E-06 -0.156859E-02 + atom # 232 + Hellmann-Feynman : 0.111385E+00 0.643303E-01 -0.435457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475086E-05 -0.276914E-05 -0.958946E-04 + Hartree pot. SCF incomplete : -0.179157E-05 0.200631E-05 0.345195E-05 + Pulay + GGA : -0.111312E+00 -0.642902E-01 0.432955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.666994E-04 0.392496E-04 -0.259498E-02 + atom # 233 + Hellmann-Feynman : -0.328982E-04 0.233250E-01 0.672973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154543E-07 0.171641E-04 0.322256E-03 + Hartree pot. SCF incomplete : 0.723573E-05 0.166183E-05 0.174845E-04 + Pulay + GGA : 0.230115E-04 -0.231514E-01 -0.675495E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : -0.266643E-05 0.192472E-03 -0.218274E-02 + atom # 234 + Hellmann-Feynman : -0.836666E-05 -0.163114E-04 -0.558571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.341567E-07 -0.239551E-06 -0.221120E-03 + Hartree pot. SCF incomplete : -0.312521E-06 0.972014E-06 0.530635E-06 + Pulay + GGA : 0.847482E-05 0.214904E-04 0.555750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.238519E-06 0.591141E-05 -0.304147E-02 + atom # 235 + Hellmann-Feynman : 0.161905E+00 0.935570E-01 0.163889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164590E-04 0.927464E-05 -0.136360E-03 + Hartree pot. SCF incomplete : 0.133590E-05 0.241117E-05 -0.753655E-06 + Pulay + GGA : -0.161382E+00 -0.932660E-01 -0.165734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.540669E-03 0.302669E-03 -0.198189E-02 + atom # 236 + Hellmann-Feynman : -0.576694E-04 0.154662E-01 -0.143602E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.687658E-06 -0.693573E-04 0.545565E-02 + Hartree pot. SCF incomplete : 0.361842E-06 0.230155E-05 -0.588723E-06 + Pulay + GGA : 0.394548E-04 -0.154414E-01 0.144405E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.185404E-04 -0.422485E-04 0.857595E-01 + atom # 237 + Hellmann-Feynman : -0.820609E-05 -0.759847E-04 0.214497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136878E-06 0.226338E-05 0.193786E-02 + Hartree pot. SCF incomplete : 0.184013E-04 -0.101375E-04 -0.346494E-05 + Pulay + GGA : -0.120109E-04 0.979026E-04 -0.221554E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.195258E-05 0.140439E-04 -0.512293E-02 + atom # 238 + Hellmann-Feynman : 0.560608E-01 0.321509E-01 -0.187237E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175066E-04 0.262296E-04 -0.641997E-02 + Hartree pot. SCF incomplete : 0.778884E-05 0.428588E-06 -0.172154E-04 + Pulay + GGA : -0.554881E-01 -0.318660E-01 0.193408E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.597998E-03 0.311547E-03 0.552766E-01 + atom # 239 + Hellmann-Feynman : 0.139320E-01 -0.170441E-01 0.192345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130392E-03 -0.191324E-03 0.533309E-02 + Hartree pot. SCF incomplete : -0.825846E-07 0.181799E-05 0.142013E-05 + Pulay + GGA : -0.135761E-01 0.169814E-01 -0.193185E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.225396E-03 -0.252240E-03 -0.306748E-02 + atom # 240 + Hellmann-Feynman : -0.599971E-05 -0.612402E-01 0.142816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333042E-08 0.194865E-03 -0.299399E-02 + Hartree pot. SCF incomplete : 0.445166E-06 0.510230E-06 -0.217667E-05 + Pulay + GGA : 0.561885E-05 0.591969E-01 -0.143490E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.609741E-07 -0.184796E-02 -0.704039E-01 + atom # 241 + Hellmann-Feynman : -0.517618E-01 -0.479996E-01 -0.108394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327442E-07 -0.106044E-04 0.355537E-04 + Hartree pot. SCF incomplete : 0.227788E-07 0.350154E-06 -0.105658E-06 + Pulay + GGA : 0.517476E-01 0.479812E-01 0.107532E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.141491E-04 -0.286513E-04 -0.826571E-03 + atom # 242 + Hellmann-Feynman : 0.261041E-01 -0.698798E-01 -0.155413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.749468E-05 0.774012E-07 -0.145277E-02 + Hartree pot. SCF incomplete : 0.524611E-06 -0.886358E-07 -0.244047E-05 + Pulay + GGA : -0.259439E-01 0.671532E-01 0.129279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.168229E-03 -0.272659E-02 -0.275895E-01 + atom # 243 + Hellmann-Feynman : 0.102768E-04 -0.203764E-01 -0.788253E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172108E-08 0.665871E-05 -0.221130E-03 + Hartree pot. SCF incomplete : 0.220642E-06 -0.172900E-07 0.279923E-05 + Pulay + GGA : -0.937892E-05 0.188743E-01 0.765107E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.112028E-05 -0.149544E-02 -0.233646E-01 + atom # 244 + Hellmann-Feynman : -0.365301E-02 -0.381144E-01 0.531660E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167802E-04 -0.950245E-05 0.835802E-04 + Hartree pot. SCF incomplete : 0.127351E-05 0.287928E-05 -0.366216E-05 + Pulay + GGA : 0.356919E-02 0.381198E-01 -0.534014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.657670E-04 -0.119022E-05 -0.227391E-02 + atom # 245 + Hellmann-Feynman : -0.501709E-02 -0.968312E-02 0.456082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351073E-06 -0.734731E-05 0.215246E-03 + Hartree pot. SCF incomplete : -0.122480E-05 -0.190268E-05 -0.165010E-05 + Pulay + GGA : 0.509713E-02 0.960094E-02 -0.457710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.791620E-04 -0.914237E-04 -0.141363E-02 + atom # 246 + Hellmann-Feynman : 0.707195E-05 -0.120013E+00 -0.466904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.850853E-08 0.829172E-05 -0.105424E-03 + Hartree pot. SCF incomplete : 0.698608E-06 -0.102950E-05 0.716369E-05 + Pulay + GGA : -0.855422E-05 0.119977E+00 0.464282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.775155E-06 -0.284200E-04 -0.272074E-02 + atom # 247 + Hellmann-Feynman : -0.130565E+00 -0.492065E-02 0.607562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132285E-04 -0.654073E-05 0.256679E-03 + Hartree pot. SCF incomplete : -0.687423E-06 0.232659E-05 0.246262E-05 + Pulay + GGA : 0.130075E+00 0.483718E-02 -0.611808E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.503644E-03 -0.876849E-04 -0.398695E-02 + atom # 248 + Hellmann-Feynman : 0.845507E-01 0.393292E-01 -0.523372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808840E-05 -0.128846E-04 -0.242641E-03 + Hartree pot. SCF incomplete : -0.126755E-05 0.787353E-06 0.531210E-05 + Pulay + GGA : -0.847738E-01 -0.392800E-01 0.520521E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : -0.216289E-03 0.371000E-04 -0.308860E-02 + atom # 249 + Hellmann-Feynman : 0.925848E-06 -0.363950E-01 0.146619E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239470E-07 -0.593292E-05 -0.157004E-03 + Hartree pot. SCF incomplete : -0.501157E-07 0.480137E-05 -0.347719E-05 + Pulay + GGA : -0.644836E-06 0.362269E-01 -0.149869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.206949E-06 -0.169263E-03 -0.341023E-02 + atom # 250 + Hellmann-Feynman : -0.101882E+00 0.404049E-01 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.548171E-04 0.125763E-03 0.627094E-02 + Hartree pot. SCF incomplete : -0.156418E-06 -0.255405E-05 0.277644E-05 + Pulay + GGA : 0.101614E+00 -0.401983E-01 0.143070E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.212905E-03 0.329773E-03 0.858176E-01 + atom # 251 + Hellmann-Feynman : -0.106802E+00 0.169238E-01 0.245964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101973E-03 0.304191E-05 0.206412E-02 + Hartree pot. SCF incomplete : 0.129307E-04 -0.254982E-05 -0.318454E-05 + Pulay + GGA : 0.106099E+00 -0.166456E-01 -0.253417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.792899E-03 0.278616E-03 -0.539219E-02 + atom # 252 + Hellmann-Feynman : 0.605342E-04 0.450900E-01 -0.176562E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911235E-06 -0.550948E-03 -0.656282E-02 + Hartree pot. SCF incomplete : 0.511662E-05 -0.107663E-05 -0.760909E-05 + Pulay + GGA : -0.217203E-04 -0.446739E-01 0.182706E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.448418E-04 -0.135932E-03 0.548667E-01 + atom # 253 + Hellmann-Feynman : 0.232255E-05 -0.606954E-01 0.200685E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.920602E-08 -0.171307E-03 0.540362E-02 + Hartree pot. SCF incomplete : -0.491128E-06 -0.126377E-05 -0.703963E-06 + Pulay + GGA : -0.242364E-05 0.582978E-01 -0.201236E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.601431E-06 -0.257010E-02 -0.110460E-03 + atom # 254 + Hellmann-Feynman : -0.165361E+00 0.730797E-02 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355758E-03 -0.767346E-04 -0.271801E-02 + Hartree pot. SCF incomplete : 0.899159E-06 0.791019E-06 0.867395E-06 + Pulay + GGA : 0.159869E+00 -0.645981E-02 -0.143026E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.513559E-02 0.772221E-03 -0.735401E-01 + atom # 255 + Hellmann-Feynman : -0.102645E-04 -0.642788E-01 -0.151865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494651E-09 -0.538748E-05 0.314536E-04 + Hartree pot. SCF incomplete : -0.237053E-06 -0.102094E-05 -0.418026E-07 + Pulay + GGA : 0.101080E-04 0.643111E-01 0.150962E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.393009E-06 0.259482E-04 -0.871096E-03 + atom # 256 + Hellmann-Feynman : -0.183334E-05 0.374170E-01 -0.191057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.464296E-08 -0.116463E-06 -0.142122E-02 + Hartree pot. SCF incomplete : 0.753905E-08 -0.114313E-07 -0.439133E-05 + Pulay + GGA : 0.145112E-05 -0.348177E-01 0.164092E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.370036E-06 0.259918E-02 -0.283911E-01 + atom # 257 + Hellmann-Feynman : 0.831267E-03 -0.297434E-01 -0.665897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413597E-05 -0.234933E-05 -0.251847E-03 + Hartree pot. SCF incomplete : 0.141093E-06 0.376107E-07 0.315358E-05 + Pulay + GGA : -0.768849E-03 0.286863E-01 0.648175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.584225E-04 -0.105942E-02 -0.179707E-01 + atom # 258 + Hellmann-Feynman : -0.142411E-05 -0.638096E-01 0.407609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.518864E-08 -0.147254E-04 0.498931E-04 + Hartree pot. SCF incomplete : 0.534663E-06 -0.264400E-05 -0.359114E-05 + Pulay + GGA : 0.100042E-05 0.638256E-01 -0.409949E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.116163E-06 -0.138752E-05 -0.229371E-02 + atom # 259 + Hellmann-Feynman : 0.111705E-04 0.303182E-01 0.452469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.854314E-08 0.799006E-05 0.208391E-03 + Hartree pot. SCF incomplete : -0.245698E-06 0.946649E-06 -0.283931E-05 + Pulay + GGA : -0.111856E-04 -0.300950E-01 -0.453950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.269415E-06 0.232153E-03 -0.127622E-02 + atom # 260 + Hellmann-Feynman : 0.614088E-01 -0.333274E-01 -0.414663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328380E-05 -0.277121E-05 -0.116989E-03 + Hartree pot. SCF incomplete : 0.740481E-07 -0.217051E-06 0.830165E-05 + Pulay + GGA : -0.613938E-01 0.333525E-01 0.412403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.183495E-04 0.221762E-04 -0.236893E-02 + atom # 261 + Hellmann-Feynman : -0.584528E-05 0.150685E-03 0.582178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170708E-08 -0.607570E-05 0.363549E-03 + Hartree pot. SCF incomplete : -0.692272E-06 0.291791E-05 0.265815E-05 + Pulay + GGA : 0.593226E-05 -0.336385E-03 -0.586441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.603584E-06 -0.188857E-03 -0.389735E-02 + atom # 262 + Hellmann-Feynman : 0.134558E-04 -0.466080E-01 -0.459833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598736E-08 -0.217999E-04 -0.288823E-03 + Hartree pot. SCF incomplete : 0.496113E-06 -0.101650E-05 0.336697E-05 + Pulay + GGA : -0.137915E-04 0.466630E-01 0.456364E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.154453E-06 0.321435E-04 -0.375506E-02 + atom # 263 + Hellmann-Feynman : 0.288644E-01 -0.188214E-01 0.186548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819585E-05 -0.173408E-04 -0.181047E-03 + Hartree pot. SCF incomplete : -0.757044E-06 -0.179085E-05 -0.138353E-05 + Pulay + GGA : -0.288143E-01 0.187656E-01 -0.190127E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.411525E-04 -0.749690E-04 -0.376161E-02 + atom # 264 + Hellmann-Feynman : -0.541422E-04 -0.131869E+00 -0.143054E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178316E-06 -0.241376E-03 0.596963E-02 + Hartree pot. SCF incomplete : 0.203178E-05 -0.125609E-05 0.126204E-05 + Pulay + GGA : -0.214032E-05 0.132193E+00 0.143851E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.540724E-04 0.812803E-04 0.856561E-01 + atom # 265 + Hellmann-Feynman : -0.964136E-05 -0.261478E-01 0.184151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132756E-06 0.455941E-04 0.200852E-02 + Hartree pot. SCF incomplete : 0.731482E-05 -0.876984E-05 -0.105756E-05 + Pulay + GGA : 0.252757E-05 0.255053E-01 -0.193321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.682674E-07 -0.605728E-03 -0.716237E-02 + atom # 266 + Hellmann-Feynman : -0.157531E-01 -0.165596E-01 -0.190208E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888900E-04 -0.779609E-03 -0.656622E-02 + Hartree pot. SCF incomplete : 0.245736E-06 -0.195189E-05 -0.679113E-06 + Pulay + GGA : 0.152118E-01 0.170328E-01 0.196236E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : -0.452239E-03 -0.308334E-03 0.537142E-01 + atom # 267 + Hellmann-Feynman : -0.674958E-02 -0.376627E-02 0.182335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145457E-03 -0.102656E-03 0.545917E-02 + Hartree pot. SCF incomplete : 0.753084E-06 0.138008E-05 -0.243225E-05 + Pulay + GGA : 0.769788E-02 0.431098E-02 -0.183266E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.803602E-03 0.443430E-03 -0.385230E-02 + atom # 268 + Hellmann-Feynman : -0.997381E-06 -0.310803E-01 0.144418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321937E-07 -0.283882E-03 -0.303051E-02 + Hartree pot. SCF incomplete : -0.104959E-06 -0.487657E-06 0.365900E-05 + Pulay + GGA : 0.745253E-06 0.307947E-01 -0.145030E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.389280E-06 -0.569917E-03 -0.641847E-01 + atom # 269 + Hellmann-Feynman : -0.118809E-02 -0.681011E-03 -0.124844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283530E-05 0.202548E-05 0.414530E-04 + Hartree pot. SCF incomplete : -0.473209E-06 0.551008E-06 0.194008E-05 + Pulay + GGA : 0.126173E-02 0.722566E-03 0.124164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.760042E-04 0.441314E-04 -0.636134E-03 + atom # 270 + Hellmann-Feynman : 0.447532E-01 -0.328599E-01 -0.240179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110893E-04 -0.164022E-04 -0.142652E-02 + Hartree pot. SCF incomplete : 0.489213E-07 -0.779698E-06 -0.188811E-05 + Pulay + GGA : -0.423080E-01 0.316348E-01 0.210716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.243418E-02 -0.124237E-02 -0.308917E-01 + atom # 271 + Hellmann-Feynman : 0.222927E-05 -0.632079E-01 -0.642741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460590E-08 0.350526E-05 -0.262357E-03 + Hartree pot. SCF incomplete : -0.204556E-06 0.266913E-06 0.130376E-05 + Pulay + GGA : -0.257085E-05 0.620650E-01 0.625819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.550744E-06 -0.113910E-02 -0.171828E-01 + atom # 272 + Hellmann-Feynman : -0.830390E-01 -0.478894E-01 0.421669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511808E-05 -0.356023E-05 0.605951E-04 + Hartree pot. SCF incomplete : 0.469288E-06 -0.453264E-09 -0.360114E-05 + Pulay + GGA : 0.829681E-01 0.478557E-01 -0.424039E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.755470E-04 -0.372210E-04 -0.231249E-02 + atom # 273 + Hellmann-Feynman : 0.301299E-02 -0.432227E-01 0.462674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.860537E-05 -0.137854E-04 0.188946E-03 + Hartree pot. SCF incomplete : -0.154884E-05 0.129667E-05 -0.221991E-05 + Pulay + GGA : -0.294129E-02 0.432180E-01 -0.463953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.615371E-04 -0.171881E-04 -0.109243E-02 + atom # 274 + Hellmann-Feynman : -0.208439E-04 -0.211985E-01 -0.384738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.882137E-09 0.119477E-04 -0.124761E-03 + Hartree pot. SCF incomplete : -0.538881E-06 -0.132952E-05 0.452744E-05 + Pulay + GGA : 0.218828E-04 0.212845E-01 0.382619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : 0.499153E-06 0.966325E-04 -0.223930E-02 + atom # 275 + Hellmann-Feynman : 0.406054E-02 0.229132E-02 0.627205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646494E-05 0.577666E-05 0.363709E-03 + Hartree pot. SCF incomplete : 0.136987E-05 -0.266293E-05 0.241783E-05 + Pulay + GGA : -0.402100E-02 -0.225565E-02 -0.631273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.473741E-04 0.387797E-04 -0.370106E-02 + atom # 276 + Hellmann-Feynman : 0.782646E-02 -0.290748E-01 -0.417732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388537E-05 0.109872E-04 -0.237183E-03 + Hartree pot. SCF incomplete : -0.851164E-06 -0.130224E-05 0.401076E-05 + Pulay + GGA : -0.791170E-02 0.290824E-01 0.414449E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.899745E-04 0.172194E-04 -0.351543E-02 + atom # 277 + Hellmann-Feynman : -0.623978E-05 -0.301813E-01 0.115714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246733E-08 0.211007E-04 -0.140777E-03 + Hartree pot. SCF incomplete : -0.147202E-06 -0.129940E-05 0.895420E-06 + Pulay + GGA : 0.475385E-05 0.301139E-01 -0.119215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.163561E-05 -0.476068E-04 -0.364092E-02 + atom # 278 + Hellmann-Feynman : -0.756550E-01 -0.438250E-01 -0.144776E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443309E-03 -0.217804E-03 0.547903E-02 + Hartree pot. SCF incomplete : -0.279426E-06 0.109942E-05 -0.406078E-06 + Pulay + GGA : 0.763486E-01 0.443005E-01 0.145576E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : 0.249994E-03 0.258781E-03 0.855110E-01 + atom # 279 + Hellmann-Feynman : -0.608664E-01 -0.393435E-01 0.235783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434664E-04 0.257926E-04 0.204368E-02 + Hartree pot. SCF incomplete : 0.197395E-05 0.254286E-06 -0.205192E-05 + Pulay + GGA : 0.609982E-01 0.390938E-01 -0.244268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : 0.902784E-04 -0.223644E-03 -0.644345E-02 + atom # 280 + Hellmann-Feynman : 0.633882E-04 -0.172360E-01 -0.179772E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.573681E-06 -0.177764E-03 -0.649733E-02 + Hartree pot. SCF incomplete : -0.211328E-05 0.250252E-05 0.274107E-05 + Pulay + GGA : -0.260963E-04 0.170980E-01 0.185871E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.357522E-04 -0.313246E-03 0.544901E-01 + atom # 281 + Hellmann-Feynman : -0.526917E-01 0.305921E-01 0.200686E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132280E-03 0.575798E-04 0.540368E-02 + Hartree pot. SCF incomplete : 0.404183E-06 0.229974E-06 -0.966183E-06 + Pulay + GGA : 0.506157E-01 -0.293984E-01 -0.201237E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.220781E-02 0.125151E-02 -0.113296E-03 + atom # 282 + Hellmann-Feynman : -0.270079E-01 0.156698E-01 0.144418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210470E-03 0.803625E-04 -0.303026E-02 + Hartree pot. SCF incomplete : -0.397460E-06 -0.303835E-06 0.366596E-05 + Pulay + GGA : 0.267582E-01 -0.155271E-01 -0.145030E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.460560E-03 0.222786E-03 -0.641842E-01 + atom # 283 + Hellmann-Feynman : -0.556919E-01 0.321677E-01 -0.151889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496291E-05 0.372428E-05 0.320931E-04 + Hartree pot. SCF incomplete : -0.494097E-06 0.192364E-06 0.102591E-05 + Pulay + GGA : 0.557199E-01 -0.321832E-01 0.150984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.225663E-04 -0.116278E-04 -0.872034E-03 + atom # 284 + Hellmann-Feynman : -0.606721E-02 0.552547E-01 -0.240124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196281E-04 -0.150741E-05 -0.142640E-02 + Hartree pot. SCF incomplete : -0.280103E-06 -0.124249E-06 -0.179456E-05 + Pulay + GGA : 0.626519E-02 -0.525845E-01 0.210661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.178077E-03 0.266858E-02 -0.308906E-01 + atom # 285 + Hellmann-Feynman : -0.547230E-01 0.315801E-01 -0.642711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317910E-05 -0.163158E-05 -0.262242E-03 + Hartree pot. SCF incomplete : -0.136630E-06 -0.174025E-06 0.166729E-05 + Pulay + GGA : 0.537611E-01 -0.310554E-01 0.625790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.958854E-03 0.522920E-03 -0.171818E-01 + atom # 286 + Hellmann-Feynman : -0.553193E-01 0.319904E-01 0.407616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124698E-04 0.729262E-05 0.502508E-04 + Hartree pot. SCF incomplete : -0.575780E-05 0.200935E-05 0.727714E-05 + Pulay + GGA : 0.553278E-01 -0.319821E-01 -0.409967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.974858E-05 0.175563E-04 -0.229310E-02 + atom # 287 + Hellmann-Feynman : -0.359097E-01 0.242508E-01 0.462683E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162348E-04 -0.801316E-07 0.189117E-03 + Hartree pot. SCF incomplete : 0.151022E-05 -0.158990E-05 -0.347992E-05 + Pulay + GGA : 0.359397E-01 -0.241848E-01 -0.463959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.153291E-04 0.643430E-04 -0.109024E-02 + atom # 288 + Hellmann-Feynman : -0.183840E-01 0.106425E-01 -0.384756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108958E-04 -0.631672E-05 -0.124710E-03 + Hartree pot. SCF incomplete : -0.494187E-07 -0.137644E-05 0.499634E-05 + Pulay + GGA : 0.184542E-01 -0.106748E-01 0.382638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.810058E-04 -0.399233E-04 -0.223759E-02 + atom # 289 + Hellmann-Feynman : 0.150191E-03 -0.109804E-03 0.582206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828853E-05 0.391287E-05 0.362976E-03 + Hartree pot. SCF incomplete : 0.179696E-05 0.868076E-06 0.418696E-05 + Pulay + GGA : -0.333570E-03 0.253366E-03 -0.586485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.189871E-03 0.148343E-03 -0.391130E-02 + atom # 290 + Hellmann-Feynman : -0.212808E-01 0.213643E-01 -0.417760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832146E-05 -0.108867E-04 -0.237138E-03 + Hartree pot. SCF incomplete : -0.730359E-05 0.104145E-04 0.417072E-05 + Pulay + GGA : 0.212376E-01 -0.214316E-01 0.414478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.422010E-04 -0.677404E-04 -0.351498E-02 + atom # 291 + Hellmann-Feynman : -0.261784E-01 0.150579E-01 0.115686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178685E-04 -0.113759E-04 -0.141049E-03 + Hartree pot. SCF incomplete : -0.887607E-06 0.252232E-06 -0.334183E-05 + Pulay + GGA : 0.261040E-01 -0.149891E-01 -0.119189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.574371E-04 0.576790E-04 -0.364679E-02 + atom # 292 + Hellmann-Feynman : -0.114129E+00 0.658264E-01 -0.143056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244056E-03 0.180712E-03 0.596246E-02 + Hartree pot. SCF incomplete : -0.190596E-05 0.138355E-05 0.446066E-05 + Pulay + GGA : 0.114335E+00 -0.659686E-01 0.143852E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.398237E-04 0.398967E-04 0.856220E-01 + atom # 293 + Hellmann-Feynman : -0.643542E-01 -0.332190E-01 0.235758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394743E-05 -0.472730E-04 0.204292E-02 + Hartree pot. SCF incomplete : 0.141901E-05 0.782907E-06 -0.160201E-06 + Pulay + GGA : 0.641899E-01 0.334806E-01 -0.244240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.166808E-03 0.215094E-03 -0.643953E-02 + atom # 294 + Hellmann-Feynman : -0.146265E-01 0.827379E-02 -0.179771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169790E-03 0.114980E-03 -0.649708E-02 + Hartree pot. SCF incomplete : 0.279337E-05 -0.218161E-05 0.405781E-06 + Pulay + GGA : 0.145502E-01 -0.824484E-02 0.185871E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.243265E-03 0.141750E-03 0.545064E-01 + atom # 295 + Hellmann-Feynman : -0.218401E-01 -0.329683E-02 0.192356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.844160E-04 0.180227E-03 0.533281E-02 + Hartree pot. SCF incomplete : -0.786951E-06 0.127821E-06 0.179152E-06 + Pulay + GGA : 0.216149E-01 0.301564E-02 -0.193196E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.310366E-03 -0.100842E-03 -0.306092E-02 + atom # 296 + Hellmann-Feynman : -0.764331E-01 -0.146679E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146948E-03 0.284969E-03 -0.271824E-02 + Hartree pot. SCF incomplete : 0.698009E-06 0.156503E-05 0.175115E-05 + Pulay + GGA : 0.744199E-01 0.141495E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.186558E-02 -0.489772E-02 -0.735412E-01 + atom # 297 + Hellmann-Feynman : -0.156610E-01 0.688102E-01 -0.108356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981178E-05 0.622584E-05 0.361616E-04 + Hartree pot. SCF incomplete : -0.535085E-06 -0.614012E-06 0.112794E-05 + Pulay + GGA : 0.156554E-01 -0.687859E-01 0.107489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.159308E-04 0.299827E-04 -0.829457E-03 + atom # 298 + Hellmann-Feynman : 0.324219E-01 -0.187235E-01 -0.191039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114702E-06 -0.238356E-07 -0.142120E-02 + Hartree pot. SCF incomplete : -0.318510E-06 0.539731E-06 -0.333232E-05 + Pulay + GGA : -0.301329E-01 0.173569E-01 0.164073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.228854E-02 -0.136615E-02 -0.283913E-01 + atom # 299 + Hellmann-Feynman : -0.252955E-01 0.155641E-01 -0.665937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396705E-05 -0.203107E-05 -0.251528E-03 + Hartree pot. SCF incomplete : 0.638621E-06 0.316300E-06 0.150983E-05 + Pulay + GGA : 0.244383E-01 -0.150282E-01 0.648215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.860606E-03 0.534150E-03 -0.179712E-01 + atom # 300 + Hellmann-Feynman : -0.311347E-01 0.222189E-01 0.531618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154828E-04 -0.958958E-05 0.850909E-04 + Hartree pot. SCF incomplete : 0.323347E-06 -0.692302E-05 0.847708E-05 + Pulay + GGA : 0.311754E-01 -0.221333E-01 -0.533972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.256023E-04 0.691137E-04 -0.226050E-02 + atom # 301 + Hellmann-Feynman : 0.262924E-01 -0.151528E-01 0.452465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702603E-05 -0.323220E-05 0.208129E-03 + Hartree pot. SCF incomplete : -0.111988E-06 0.607953E-06 -0.372440E-05 + Pulay + GGA : -0.260986E-01 0.150436E-01 -0.453943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.200700E-03 -0.111841E-03 -0.127304E-02 + atom # 302 + Hellmann-Feynman : 0.183475E-02 0.698655E-01 -0.414665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207906E-06 0.468921E-05 -0.115707E-03 + Hartree pot. SCF incomplete : -0.683187E-06 -0.111163E-06 0.437182E-05 + Pulay + GGA : -0.180589E-02 -0.698591E-01 0.412412E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.279732E-04 0.110204E-04 -0.236443E-02 + atom # 303 + Hellmann-Feynman : 0.609721E-01 0.115455E+00 0.607593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120554E-05 0.146828E-04 0.257429E-03 + Hartree pot. SCF incomplete : -0.729381E-05 0.744977E-06 0.138537E-04 + Pulay + GGA : -0.607905E-01 -0.114939E+00 -0.611866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.173067E-03 0.531512E-03 -0.400121E-02 + atom # 304 + Hellmann-Feynman : -0.404280E-01 0.234398E-01 -0.459870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179138E-04 0.968449E-05 -0.288357E-03 + Hartree pot. SCF incomplete : 0.496359E-06 0.880768E-06 0.289826E-05 + Pulay + GGA : 0.404670E-01 -0.234355E-01 0.456411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.215646E-04 0.148411E-04 -0.374437E-02 + atom # 305 + Hellmann-Feynman : -0.196529E-02 0.345242E-01 0.186578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186499E-04 0.798614E-06 -0.180121E-03 + Hartree pot. SCF incomplete : -0.522577E-05 -0.330713E-05 -0.110061E-04 + Pulay + GGA : 0.192758E-02 -0.343830E-01 -0.190144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.615811E-04 0.138739E-03 -0.375703E-02 + atom # 306 + Hellmann-Feynman : 0.858178E-01 0.680030E-01 -0.142274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421158E-04 -0.566525E-04 0.625555E-02 + Hartree pot. SCF incomplete : 0.196807E-05 0.576590E-06 0.154941E-05 + Pulay + GGA : -0.855807E-01 -0.679038E-01 0.143069E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.281247E-03 0.430822E-04 0.857810E-01 + atom # 307 + Hellmann-Feynman : -0.226729E-01 0.129736E-01 0.184077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351178E-04 -0.222019E-04 0.200755E-02 + Hartree pot. SCF incomplete : -0.198344E-04 0.117849E-04 0.751779E-06 + Pulay + GGA : 0.221093E-01 -0.126087E-01 -0.193255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.548383E-03 0.354469E-03 -0.717005E-02 + atom # 308 + Hellmann-Feynman : -0.220955E-01 -0.562372E-02 -0.190203E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.642945E-03 0.490918E-03 -0.656791E-02 + Hartree pot. SCF incomplete : -0.126127E-05 0.140929E-05 -0.185783E-05 + Pulay + GGA : 0.222488E-01 0.487593E-02 0.196234E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.490889E-03 -0.255462E-03 0.537372E-01 + atom # 309 + Hellmann-Feynman : -0.167330E+00 -0.964260E-01 0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239160E-03 0.119239E-03 0.539391E-02 + Hartree pot. SCF incomplete : -0.158230E-06 -0.409179E-06 -0.855567E-06 + Pulay + GGA : 0.161571E+00 0.930990E-01 -0.188510E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.552050E-02 -0.320818E-02 -0.444650E-02 + atom # 310 + Hellmann-Feynman : -0.110450E+00 -0.925192E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593074E-03 0.359630E-03 -0.198569E-02 + Hartree pot. SCF incomplete : 0.148744E-05 0.158125E-06 0.241003E-05 + Pulay + GGA : 0.106770E+00 0.883537E-01 -0.144459E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.308562E-02 -0.380570E-02 -0.671607E-01 + atom # 311 + Hellmann-Feynman : -0.240166E-01 -0.138656E-01 -0.113949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138265E-04 0.879433E-05 0.247137E-04 + Hartree pot. SCF incomplete : -0.855814E-06 0.345296E-06 -0.802958E-06 + Pulay + GGA : 0.239282E-01 0.138131E-01 0.113057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.754361E-04 -0.433403E-04 -0.868107E-03 + atom # 312 + Hellmann-Feynman : -0.736245E-01 0.123452E-01 -0.155494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363117E-05 -0.657722E-05 -0.145275E-02 + Hartree pot. SCF incomplete : -0.220851E-06 -0.796556E-06 -0.335971E-05 + Pulay + GGA : 0.712161E-01 -0.111838E-01 0.129358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.241226E-02 0.115398E-02 -0.275924E-01 + atom # 313 + Hellmann-Feynman : -0.607064E-01 -0.445737E-01 -0.697238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149772E-05 0.270181E-05 -0.237678E-03 + Hartree pot. SCF incomplete : 0.448244E-06 0.689105E-07 0.144582E-05 + Pulay + GGA : 0.587082E-01 0.446054E-01 0.675219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.199622E-02 0.345435E-04 -0.222549E-01 + atom # 314 + Hellmann-Feynman : -0.660195E-01 -0.380395E-01 0.560074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101684E-04 0.591858E-05 0.101546E-03 + Hartree pot. SCF incomplete : -0.309500E-06 0.122620E-05 -0.115775E-05 + Pulay + GGA : 0.660222E-01 0.380406E-01 -0.562491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.125971E-04 0.823761E-05 -0.231660E-02 + atom # 315 + Hellmann-Feynman : -0.590535E-02 0.918071E-02 0.456116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.693385E-05 0.441811E-05 0.215595E-03 + Hartree pot. SCF incomplete : 0.155333E-06 -0.468881E-06 -0.348802E-05 + Pulay + GGA : 0.579171E-02 -0.920453E-02 -0.457743E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.120417E-03 -0.198754E-04 -0.141463E-02 + atom # 316 + Hellmann-Feynman : -0.108910E-01 -0.633092E-01 -0.459421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460506E-05 0.151919E-05 -0.111160E-03 + Hartree pot. SCF incomplete : -0.479436E-07 0.851855E-06 0.443199E-05 + Pulay + GGA : 0.108245E-01 0.631906E-01 0.456750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.619551E-04 -0.116227E-03 -0.277781E-02 + atom # 317 + Hellmann-Feynman : 0.103699E+00 0.598568E-01 0.715428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.492313E-04 0.282971E-04 0.327769E-03 + Hartree pot. SCF incomplete : -0.689991E-05 -0.322897E-05 0.237430E-04 + Pulay + GGA : -0.102317E+00 -0.590754E-01 -0.717539E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.142436E-02 0.806461E-03 -0.175919E-02 + atom # 318 + Hellmann-Feynman : -0.826359E-02 -0.927932E-01 -0.523372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142946E-04 -0.101483E-05 -0.241917E-03 + Hartree pot. SCF incomplete : 0.729506E-05 -0.104775E-04 0.180405E-06 + Pulay + GGA : 0.842139E-02 0.929848E-01 0.520543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.150802E-03 0.180062E-03 -0.307112E-02 + atom # 319 + Hellmann-Feynman : 0.112263E-01 -0.113528E+00 0.123669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.994906E-05 -0.120108E-04 -0.131391E-03 + Hartree pot. SCF incomplete : -0.488329E-06 -0.127179E-05 -0.298456E-05 + Pulay + GGA : -0.105597E-01 0.113875E+00 -0.125804E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.676000E-03 0.333488E-03 -0.226945E-02 + atom # 320 + Hellmann-Feynman : 0.354502E-01 0.203344E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291725E-04 0.212616E-04 0.668651E-02 + Hartree pot. SCF incomplete : -0.862019E-06 0.310101E-06 -0.282668E-06 + Pulay + GGA : -0.348555E-01 -0.199815E-01 0.142326E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.564630E-03 0.374391E-03 0.859824E-01 + atom # 321 + Hellmann-Feynman : 0.680437E-01 0.838420E-01 0.245949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508697E-04 0.874634E-04 0.206418E-02 + Hartree pot. SCF incomplete : -0.103596E-04 -0.380090E-05 -0.220090E-05 + Pulay + GGA : -0.674455E-01 -0.833540E-01 -0.253413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.638721E-03 0.571608E-03 -0.540150E-02 + atom # 322 + Hellmann-Feynman : 0.708413E-01 0.722728E-01 -0.211409E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124436E-02 0.345241E-03 -0.694934E-02 + Hartree pot. SCF incomplete : -0.684095E-05 -0.246519E-05 -0.885708E-05 + Pulay + GGA : -0.687047E-01 -0.728564E-01 0.217642E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.885413E-03 -0.240778E-03 0.553632E-01 + atom # 323 + Hellmann-Feynman : -0.139222E-01 -0.170468E-01 0.192345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130347E-03 -0.191303E-03 0.533307E-02 + Hartree pot. SCF incomplete : -0.195888E-06 0.787372E-07 0.174316E-05 + Pulay + GGA : 0.135670E-01 0.169857E-01 -0.193185E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.225056E-03 -0.252260E-03 -0.306736E-02 + atom # 324 + Hellmann-Feynman : -0.135485E+00 -0.492345E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.643519E-03 0.272228E-03 -0.198579E-02 + Hartree pot. SCF incomplete : 0.208020E-05 0.703701E-06 0.170228E-05 + Pulay + GGA : 0.130040E+00 0.481237E-01 -0.144460E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.479937E-02 -0.837873E-03 -0.671586E-01 + atom # 325 + Hellmann-Feynman : 0.517567E-01 -0.479846E-01 -0.108388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197301E-07 -0.106027E-04 0.355385E-04 + Hartree pot. SCF incomplete : 0.789231E-06 -0.421114E-06 -0.801716E-06 + Pulay + GGA : -0.517427E-01 0.479672E-01 0.107528E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.148007E-04 -0.283451E-04 -0.824968E-03 + atom # 326 + Hellmann-Feynman : -0.260881E-01 -0.698866E-01 -0.155425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.749782E-05 0.771359E-07 -0.145276E-02 + Hartree pot. SCF incomplete : -0.244273E-06 0.505455E-06 -0.399542E-05 + Pulay + GGA : 0.259274E-01 0.671590E-01 0.129292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.168377E-03 -0.272705E-02 -0.275893E-01 + atom # 327 + Hellmann-Feynman : -0.690024E-01 -0.303424E-01 -0.697167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279343E-05 0.319254E-06 -0.237806E-03 + Hartree pot. SCF incomplete : -0.578843E-06 -0.547432E-06 0.262085E-05 + Pulay + GGA : 0.680585E-01 0.285492E-01 0.675151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.941777E-03 -0.179340E-02 -0.222508E-01 + atom # 328 + Hellmann-Feynman : 0.365713E-02 -0.381219E-01 0.531662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167827E-04 -0.946427E-05 0.835269E-04 + Hartree pot. SCF incomplete : -0.153513E-05 0.283012E-05 -0.242125E-05 + Pulay + GGA : -0.357476E-02 0.381250E-01 -0.534014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.640454E-04 -0.352424E-05 -0.227098E-02 + atom # 329 + Hellmann-Feynman : 0.503865E-02 -0.968002E-02 0.456089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345247E-06 -0.735358E-05 0.215262E-03 + Hartree pot. SCF incomplete : 0.599084E-06 -0.772161E-06 -0.166341E-05 + Pulay + GGA : -0.511865E-02 0.959675E-02 -0.457718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.797546E-04 -0.913955E-04 -0.141578E-02 + atom # 330 + Hellmann-Feynman : -0.603167E-01 0.222556E-01 -0.459415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350129E-05 0.330747E-05 -0.111437E-03 + Hartree pot. SCF incomplete : -0.212660E-05 0.252711E-06 0.516696E-05 + Pulay + GGA : 0.601818E-01 -0.222534E-01 0.456742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.133507E-03 0.574086E-05 -0.277939E-02 + atom # 331 + Hellmann-Feynman : 0.130537E+00 -0.491205E-02 0.607569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132472E-04 -0.650891E-05 0.256700E-03 + Hartree pot. SCF incomplete : 0.192500E-05 -0.383622E-05 0.115389E-04 + Pulay + GGA : -0.130051E+00 0.483508E-02 -0.611824E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.500866E-03 -0.873204E-04 -0.398713E-02 + atom # 332 + Hellmann-Feynman : -0.845348E-01 0.393397E-01 -0.523366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813179E-05 -0.128793E-04 -0.242648E-03 + Hartree pot. SCF incomplete : 0.364021E-09 0.152722E-05 0.725123E-06 + Pulay + GGA : 0.847597E-01 -0.392913E-01 0.520518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : 0.216717E-03 0.370234E-04 -0.308967E-02 + atom # 333 + Hellmann-Feynman : -0.928177E-01 0.664700E-01 0.123648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.556555E-05 0.134915E-04 -0.132562E-03 + Hartree pot. SCF incomplete : -0.795486E-06 0.271134E-05 -0.135914E-05 + Pulay + GGA : 0.934458E-01 -0.660914E-01 -0.125801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : 0.621761E-03 0.394813E-03 -0.228625E-02 + atom # 334 + Hellmann-Feynman : 0.101758E+00 0.404148E-01 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554901E-04 0.125991E-03 0.627080E-02 + Hartree pot. SCF incomplete : -0.476952E-06 -0.181603E-05 0.322472E-05 + Pulay + GGA : -0.101552E+00 -0.402253E-01 0.143070E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.149538E-03 0.313716E-03 0.858115E-01 + atom # 335 + Hellmann-Feynman : 0.106757E+00 0.169350E-01 0.245951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101668E-03 0.303524E-05 0.206414E-02 + Hartree pot. SCF incomplete : 0.396638E-05 -0.795777E-05 -0.347081E-05 + Pulay + GGA : -0.106069E+00 -0.166500E-01 -0.253401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.793722E-03 0.280012E-03 -0.539007E-02 + atom # 336 + Hellmann-Feynman : 0.983085E-01 0.250046E-01 -0.211399E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343979E-03 -0.122327E-02 -0.693286E-02 + Hartree pot. SCF incomplete : -0.455794E-05 -0.408066E-05 -0.923804E-05 + Pulay + GGA : -0.976969E-01 -0.229415E-01 0.217630E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.263042E-03 0.835792E-03 0.553739E-01 + atom # 337 + Hellmann-Feynman : -0.829868E-01 -0.239739E-01 0.190943E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289426E-03 -0.267886E-03 0.524209E-02 + Hartree pot. SCF incomplete : -0.513621E-06 -0.316569E-06 -0.409602E-06 + Pulay + GGA : 0.791951E-01 0.239142E-01 -0.191968E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.350280E-02 -0.327875E-03 -0.500381E-02 + atom # 338 + Hellmann-Feynman : -0.159268E+00 -0.238549E-01 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.716684E-03 -0.197111E-03 -0.120183E-02 + Hartree pot. SCF incomplete : 0.196034E-06 0.396297E-07 0.279935E-05 + Pulay + GGA : 0.152254E+00 0.232754E-01 -0.145244E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.629759E-02 -0.776592E-03 -0.623741E-01 + atom # 339 + Hellmann-Feynman : -0.272351E-02 -0.703962E-01 -0.163280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147087E-07 0.136090E-04 0.170703E-04 + Hartree pot. SCF incomplete : 0.306877E-06 -0.196569E-06 0.581252E-06 + Pulay + GGA : 0.266404E-02 0.703675E-01 0.162327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.591789E-04 -0.153131E-04 -0.935261E-03 + atom # 340 + Hellmann-Feynman : -0.563472E-01 0.435284E-02 -0.207007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251792E-04 0.168497E-04 -0.143928E-02 + Hartree pot. SCF incomplete : 0.336336E-06 0.930648E-06 -0.281153E-05 + Pulay + GGA : 0.545836E-01 -0.359322E-02 0.177389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.178851E-02 0.777392E-03 -0.310604E-01 + atom # 341 + Hellmann-Feynman : -0.555760E-01 -0.151034E-01 -0.673634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245991E-04 0.114232E-04 -0.254611E-03 + Hartree pot. SCF incomplete : -0.496401E-06 -0.333070E-07 0.174304E-05 + Pulay + GGA : 0.536615E-01 0.144273E-01 0.653297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.193960E-02 -0.664758E-03 -0.205900E-01 + atom # 342 + Hellmann-Feynman : -0.718402E-02 -0.564327E-01 0.426965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.650458E-05 0.603421E-05 0.114240E-03 + Hartree pot. SCF incomplete : -0.144944E-05 -0.524542E-06 -0.366446E-05 + Pulay + GGA : 0.721371E-02 0.563998E-01 -0.429431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.347493E-04 -0.273739E-04 -0.235600E-02 + atom # 343 + Hellmann-Feynman : 0.141751E-01 -0.578607E-02 0.444777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144530E-04 0.105178E-04 0.178171E-03 + Hartree pot. SCF incomplete : 0.266481E-06 -0.227997E-06 -0.304301E-05 + Pulay + GGA : -0.143219E-01 0.591161E-02 -0.446332E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.132148E-03 0.135830E-03 -0.137979E-02 + atom # 344 + Hellmann-Feynman : 0.143845E-01 -0.716287E-01 -0.487807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820310E-05 0.110352E-04 -0.111997E-03 + Hartree pot. SCF incomplete : 0.540449E-06 0.178710E-06 0.811193E-05 + Pulay + GGA : -0.144459E-01 0.715685E-01 0.485224E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.526335E-04 -0.489488E-04 -0.268665E-02 + atom # 345 + Hellmann-Feynman : 0.746386E-01 -0.145318E-01 0.765707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236591E-04 -0.104051E-04 0.224359E-03 + Hartree pot. SCF incomplete : -0.314549E-05 -0.297410E-05 0.275751E-05 + Pulay + GGA : -0.748604E-01 0.146535E-01 -0.770392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.248601E-03 0.108323E-03 -0.445853E-02 + atom # 346 + Hellmann-Feynman : -0.567850E-01 -0.181422E-01 -0.480077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112641E-04 -0.355150E-06 -0.217741E-03 + Hartree pot. SCF incomplete : -0.316165E-05 0.609855E-06 0.347012E-05 + Pulay + GGA : 0.568497E-01 0.182629E-01 0.477160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : 0.728612E-04 0.120929E-03 -0.313068E-02 + atom # 347 + Hellmann-Feynman : 0.622133E-02 -0.335394E-01 0.157370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123978E-04 0.103392E-05 -0.176923E-03 + Hartree pot. SCF incomplete : -0.128399E-06 -0.106786E-05 -0.130282E-05 + Pulay + GGA : -0.565198E-02 0.335767E-01 -0.159775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.556824E-03 0.372713E-04 -0.258361E-02 + atom # 348 + Hellmann-Feynman : 0.110494E+00 -0.544741E-01 -0.142711E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828337E-04 -0.151930E-02 0.901115E-02 + Hartree pot. SCF incomplete : 0.866235E-06 0.874021E-06 0.307792E-05 + Pulay + GGA : -0.112964E+00 0.568803E-01 0.143469E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.238631E-02 0.887771E-03 0.848263E-01 + atom # 349 + Hellmann-Feynman : 0.198983E+00 0.145474E-01 0.263692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103083E-05 0.201722E-04 0.183570E-02 + Hartree pot. SCF incomplete : -0.630355E-05 -0.105023E-04 -0.183892E-05 + Pulay + GGA : -0.198657E+00 -0.143602E-01 -0.271918E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.318679E-03 0.196961E-03 -0.639276E-02 + atom # 350 + Hellmann-Feynman : 0.258543E+00 -0.301182E-01 -0.198627E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401422E-03 -0.177785E-02 -0.850475E-02 + Hartree pot. SCF incomplete : 0.272888E-06 -0.150470E-05 0.240264E-05 + Pulay + GGA : -0.260623E+00 0.330061E-01 0.204854E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.167757E-02 0.110851E-02 0.537704E-01 + atom # 351 + Hellmann-Feynman : 0.676487E-02 -0.375763E-02 0.182337E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145411E-03 -0.102635E-03 0.545919E-02 + Hartree pot. SCF incomplete : -0.710115E-06 0.575976E-06 -0.178621E-05 + Pulay + GGA : -0.771369E-02 0.430357E-02 -0.183267E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.804117E-03 0.443887E-03 -0.385163E-02 + atom # 352 + Hellmann-Feynman : -0.877208E-01 0.507297E-01 0.144643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433782E-03 -0.291102E-03 -0.225802E-02 + Hartree pot. SCF incomplete : 0.356208E-06 0.586346E-07 0.262060E-05 + Pulay + GGA : 0.836182E-01 -0.483593E-01 -0.145251E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.366843E-02 0.207937E-02 -0.630147E-01 + atom # 353 + Hellmann-Feynman : 0.118350E-02 -0.683711E-03 -0.124833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.283483E-05 0.203724E-05 0.414666E-04 + Hartree pot. SCF incomplete : 0.748907E-06 0.387508E-06 0.177978E-05 + Pulay + GGA : -0.125594E-02 0.724979E-03 0.124154E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.745211E-04 0.436928E-04 -0.636659E-03 + atom # 354 + Hellmann-Feynman : -0.447354E-01 -0.328701E-01 -0.240185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110883E-04 -0.164027E-04 -0.142652E-02 + Hartree pot. SCF incomplete : 0.746260E-06 -0.548729E-06 -0.198180E-05 + Pulay + GGA : 0.422881E-01 0.316442E-01 0.210721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.243548E-02 -0.124287E-02 -0.308922E-01 + atom # 355 + Hellmann-Feynman : 0.293555E-01 -0.169970E-01 -0.668988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849040E-05 -0.482195E-05 -0.256875E-03 + Hartree pot. SCF incomplete : -0.828352E-06 0.533375E-07 0.127655E-05 + Pulay + GGA : -0.288213E-01 0.166554E-01 0.647818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.541811E-03 -0.346379E-03 -0.214257E-01 + atom # 356 + Hellmann-Feynman : 0.830417E-01 -0.478875E-01 0.421681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.511775E-05 -0.357491E-05 0.606174E-04 + Hartree pot. SCF incomplete : 0.485840E-06 -0.497042E-06 -0.342437E-05 + Pulay + GGA : -0.829726E-01 0.478545E-01 -0.424051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.746447E-04 -0.370784E-04 -0.231352E-02 + atom # 357 + Hellmann-Feynman : -0.299533E-02 -0.432316E-01 0.462677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.860183E-05 -0.137862E-04 0.188953E-03 + Hartree pot. SCF incomplete : 0.797467E-06 0.127376E-05 -0.188405E-05 + Pulay + GGA : 0.292384E-02 0.432281E-01 -0.463956E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.620958E-04 -0.160028E-04 -0.109173E-02 + atom # 358 + Hellmann-Feynman : -0.998339E-02 0.570355E-02 -0.389296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148578E-04 -0.920611E-05 -0.106846E-03 + Hartree pot. SCF incomplete : -0.981609E-06 -0.122731E-05 0.597814E-05 + Pulay + GGA : 0.994186E-02 -0.567353E-02 0.386958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.276464E-04 0.195838E-04 -0.243911E-02 + atom # 359 + Hellmann-Feynman : -0.406537E-02 0.228067E-02 0.627168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643386E-05 0.577359E-05 0.363693E-03 + Hartree pot. SCF incomplete : -0.259592E-05 0.781167E-06 0.310208E-05 + Pulay + GGA : 0.402243E-02 -0.224981E-02 -0.631237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.519663E-04 0.374190E-04 -0.370191E-02 + atom # 360 + Hellmann-Feynman : -0.782157E-02 -0.290835E-01 -0.417741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.389688E-05 0.109784E-04 -0.237195E-03 + Hartree pot. SCF incomplete : 0.810634E-06 -0.263322E-05 0.287561E-05 + Pulay + GGA : 0.790532E-02 0.290929E-01 0.414462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.884570E-04 0.177394E-04 -0.351323E-02 + atom # 361 + Hellmann-Feynman : 0.363256E-01 -0.209476E-01 0.106506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534208E-06 -0.922590E-06 -0.218169E-03 + Hartree pot. SCF incomplete : 0.305844E-06 -0.233398E-06 -0.340369E-05 + Pulay + GGA : -0.362377E-01 0.209122E-01 -0.110168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.876655E-04 -0.366267E-04 -0.388368E-02 + atom # 362 + Hellmann-Feynman : 0.754309E-01 -0.438226E-01 -0.144775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443219E-03 -0.217636E-03 0.547922E-02 + Hartree pot. SCF incomplete : 0.659328E-06 -0.143224E-05 0.147026E-05 + Pulay + GGA : -0.762552E-01 0.442958E-01 0.145576E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : -0.380383E-03 0.254121E-03 0.855307E-01 + atom # 363 + Hellmann-Feynman : 0.608679E-01 -0.393225E-01 0.235802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432079E-04 0.257996E-04 0.204369E-02 + Hartree pot. SCF incomplete : -0.165699E-05 -0.121715E-05 -0.409034E-05 + Pulay + GGA : -0.610010E-01 0.390725E-01 -0.244290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : -0.916084E-04 -0.225328E-03 -0.644844E-02 + atom # 364 + Hellmann-Feynman : 0.431532E-01 -0.251574E-01 -0.184212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109391E-02 -0.609361E-03 -0.741211E-02 + Hartree pot. SCF incomplete : 0.111756E-05 0.382933E-06 0.212015E-05 + Pulay + GGA : -0.445376E-01 0.259461E-01 0.190361E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : -0.289323E-03 0.179716E-03 0.540719E-01 + atom # 365 + Hellmann-Feynman : 0.149315E-04 0.797377E-02 0.182331E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512279E-08 0.149177E-03 0.545929E-02 + Hartree pot. SCF incomplete : -0.428703E-06 -0.788936E-06 -0.160743E-05 + Pulay + GGA : -0.136213E-04 -0.907373E-02 -0.183262E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.876351E-06 -0.951571E-03 -0.385441E-02 + atom # 366 + Hellmann-Feynman : 0.269917E-01 0.156606E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210427E-03 0.803723E-04 -0.303020E-02 + Hartree pot. SCF incomplete : 0.779591E-06 0.393700E-06 0.336673E-05 + Pulay + GGA : -0.267436E-01 -0.155191E-01 -0.145030E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.459325E-03 0.222206E-03 -0.641849E-01 + atom # 367 + Hellmann-Feynman : -0.654818E-05 0.135759E-02 -0.124772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155073E-08 -0.260179E-05 0.415595E-04 + Hartree pot. SCF incomplete : 0.112731E-06 -0.817270E-06 0.233556E-05 + Pulay + GGA : 0.679381E-05 -0.143773E-02 0.124093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.356817E-06 -0.835533E-04 -0.634678E-03 + atom # 368 + Hellmann-Feynman : 0.569958E-05 0.454886E-04 -0.236568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.416904E-08 -0.300287E-08 -0.141259E-02 + Hartree pot. SCF incomplete : -0.180804E-07 0.233782E-06 -0.182415E-05 + Pulay + GGA : -0.659090E-05 -0.869190E-04 0.209897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.913572E-06 -0.411996E-04 -0.280850E-01 + atom # 369 + Hellmann-Feynman : 0.547103E-01 0.315682E-01 -0.642729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318331E-05 -0.163008E-05 -0.262244E-03 + Hartree pot. SCF incomplete : -0.625573E-06 0.425404E-06 0.161008E-05 + Pulay + GGA : -0.537501E-01 -0.310452E-01 0.625808E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.956397E-03 0.521816E-03 -0.171824E-01 + atom # 370 + Hellmann-Feynman : 0.268454E-05 0.958945E-01 0.421695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126457E-07 0.632620E-05 0.615008E-04 + Hartree pot. SCF incomplete : 0.166891E-06 -0.340276E-05 -0.286613E-05 + Pulay + GGA : -0.374524E-05 -0.957958E-01 -0.424060E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.906457E-06 0.101623E-03 -0.230669E-02 + atom # 371 + Hellmann-Feynman : 0.716798E-05 0.361009E-04 0.360343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552211E-08 0.400538E-06 0.180539E-03 + Hartree pot. SCF incomplete : -0.190342E-06 0.512182E-06 -0.322332E-05 + Pulay + GGA : -0.827504E-05 -0.331579E-04 -0.361564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.129188E-05 0.385573E-05 -0.104339E-02 + atom # 372 + Hellmann-Feynman : 0.183617E-01 0.106538E-01 -0.384758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109190E-04 -0.632069E-05 -0.124716E-03 + Hartree pot. SCF incomplete : -0.222976E-06 -0.659985E-06 0.493540E-05 + Pulay + GGA : -0.184313E-01 -0.106866E-01 0.382640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.807368E-04 -0.397632E-04 -0.223812E-02 + atom # 373 + Hellmann-Feynman : -0.826116E-05 -0.470071E-02 0.627137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.495588E-08 -0.758997E-05 0.362579E-03 + Hartree pot. SCF incomplete : 0.119076E-05 0.500516E-06 0.345184E-05 + Pulay + GGA : 0.411843E-05 0.469008E-02 -0.631214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.294702E-05 -0.177140E-04 -0.371116E-02 + atom # 374 + Hellmann-Feynman : -0.136043E-04 0.368408E-05 -0.376907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180205E-08 -0.670441E-06 -0.213192E-03 + Hartree pot. SCF incomplete : -0.757693E-06 0.608320E-06 0.181250E-05 + Pulay + GGA : 0.127445E-04 0.881666E-05 0.373573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.161932E-05 0.124386E-04 -0.354536E-02 + atom # 375 + Hellmann-Feynman : 0.261737E-01 0.150638E-01 0.115705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178819E-04 -0.113772E-04 -0.141010E-03 + Hartree pot. SCF incomplete : 0.126831E-05 -0.190349E-06 -0.947986E-06 + Pulay + GGA : -0.261032E-01 -0.149947E-01 -0.119212E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.539075E-04 0.574650E-04 -0.364815E-02 + atom # 376 + Hellmann-Feynman : -0.110593E-03 0.872100E-01 -0.144777E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100642E-06 0.553636E-03 0.548146E-02 + Hartree pot. SCF incomplete : -0.163223E-05 -0.660576E-06 0.990611E-06 + Pulay + GGA : 0.431373E-04 -0.880771E-01 0.145577E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.689872E-04 -0.314120E-03 0.855178E-01 + atom # 377 + Hellmann-Feynman : -0.307073E-05 -0.169421E-03 0.330933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142426E-06 0.291920E-05 0.209048E-02 + Hartree pot. SCF incomplete : -0.256522E-06 0.422007E-06 -0.120594E-05 + Pulay + GGA : 0.269502E-05 0.180546E-03 -0.338883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.774657E-06 0.144663E-04 -0.586012E-02 + atom # 378 + Hellmann-Feynman : 0.147645E-01 0.828208E-02 -0.179765E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170809E-03 0.114885E-03 -0.649719E-02 + Hartree pot. SCF incomplete : -0.178821E-05 0.320224E-07 0.235508E-06 + Pulay + GGA : -0.146196E-01 -0.825386E-02 0.185865E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.313889E-03 0.143137E-03 0.544962E-01 + atom # 379 + Hellmann-Feynman : -0.624072E-01 -0.596432E-01 0.190949E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.710670E-04 0.356248E-03 0.524192E-02 + Hartree pot. SCF incomplete : -0.643852E-06 0.462338E-06 -0.316810E-06 + Pulay + GGA : 0.604612E-01 0.563836E-01 -0.191973E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.201766E-02 -0.290292E-02 -0.500357E-02 + atom # 380 + Hellmann-Feynman : -0.181855E-04 -0.101079E+00 0.144645E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.810477E-08 0.459736E-03 -0.225773E-02 + Hartree pot. SCF incomplete : 0.742333E-06 -0.282989E-06 0.191457E-05 + Pulay + GGA : 0.174886E-04 0.963382E-01 -0.145252E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.535749E-07 -0.428119E-02 -0.630071E-01 + atom # 381 + Hellmann-Feynman : -0.623955E-01 0.328719E-01 -0.163264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113918E-04 -0.568184E-05 0.173661E-04 + Hartree pot. SCF incomplete : -0.212876E-05 0.729247E-06 0.835580E-06 + Pulay + GGA : 0.623437E-01 -0.329079E-01 0.162312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.424634E-04 -0.410314E-04 -0.934254E-03 + atom # 382 + Hellmann-Feynman : -0.508468E-01 -0.222762E-01 -0.240214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856062E-05 0.177649E-04 -0.142627E-02 + Hartree pot. SCF incomplete : -0.291427E-06 0.457406E-06 -0.275940E-05 + Pulay + GGA : 0.485968E-01 0.207074E-01 0.210750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.225878E-02 -0.155065E-02 -0.308931E-01 + atom # 383 + Hellmann-Feynman : -0.132230E-04 0.339284E-01 -0.669031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284451E-08 0.100904E-04 -0.256503E-03 + Hartree pot. SCF incomplete : 0.355949E-06 -0.224667E-06 0.628853E-06 + Pulay + GGA : 0.121638E-04 -0.333419E-01 0.647859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.706078E-06 0.596324E-03 -0.214276E-01 + atom # 384 + Hellmann-Feynman : -0.525097E-01 0.220249E-01 0.426950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897296E-05 0.418856E-05 0.115963E-03 + Hartree pot. SCF incomplete : -0.273703E-05 -0.568765E-06 -0.182491E-05 + Pulay + GGA : 0.524942E-01 -0.219697E-01 -0.429408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.926400E-05 0.588333E-04 -0.234401E-02 + atom # 385 + Hellmann-Feynman : -0.389465E-01 0.190431E-01 0.462702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777623E-05 0.150731E-04 0.189377E-03 + Hartree pot. SCF incomplete : 0.121147E-05 -0.400979E-06 -0.322588E-05 + Pulay + GGA : 0.389096E-01 -0.190985E-01 -0.463977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.434257E-04 -0.407766E-04 -0.108851E-02 + atom # 386 + Hellmann-Feynman : -0.158453E-04 -0.115234E-01 -0.389327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194205E-08 0.182220E-04 -0.105842E-03 + Hartree pot. SCF incomplete : 0.656180E-06 0.703560E-06 0.346170E-05 + Pulay + GGA : 0.149111E-04 0.114775E-01 0.386993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.279911E-06 -0.268962E-04 -0.243572E-02 + atom # 387 + Hellmann-Feynman : 0.247010E-01 0.719852E-01 0.765710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217238E-04 -0.134419E-04 0.224787E-03 + Hartree pot. SCF incomplete : -0.484105E-06 -0.286844E-05 0.329346E-05 + Pulay + GGA : -0.247151E-01 -0.721502E-01 -0.770400E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.363087E-04 -0.181301E-03 -0.446153E-02 + atom # 388 + Hellmann-Feynman : -0.291381E-01 0.785672E-02 -0.417723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121737E-04 -0.250953E-05 -0.237032E-03 + Hartree pot. SCF incomplete : -0.138342E-04 0.751821E-06 0.460595E-05 + Pulay + GGA : 0.291923E-01 -0.774837E-02 0.414451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.524981E-04 0.106595E-03 -0.350509E-02 + atom # 389 + Hellmann-Feynman : -0.685304E-05 0.420272E-01 0.106493E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.286596E-07 -0.565362E-07 -0.217244E-03 + Hartree pot. SCF incomplete : 0.400241E-06 0.131637E-05 -0.149981E-05 + Pulay + GGA : 0.558282E-05 -0.418660E-01 -0.110156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.898636E-06 0.162482E-03 -0.388141E-02 + atom # 390 + Hellmann-Feynman : 0.832350E-02 0.123237E+00 -0.142712E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132444E-02 0.916335E-03 0.903668E-02 + Hartree pot. SCF incomplete : -0.102680E-05 0.101879E-05 0.391087E-05 + Pulay + GGA : -0.751821E-02 -0.126613E+00 0.143470E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.520182E-03 -0.245926E-02 0.847624E-01 + atom # 391 + Hellmann-Feynman : -0.347929E-02 0.722029E-01 0.235837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394188E-04 0.253307E-04 0.204196E-02 + Hartree pot. SCF incomplete : -0.752331E-06 -0.149851E-05 -0.113684E-05 + Pulay + GGA : 0.317654E-02 -0.721299E-01 -0.244336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.264082E-03 0.968210E-04 -0.645737E-02 + atom # 392 + Hellmann-Feynman : 0.106449E-03 0.495562E-01 -0.184221E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.506832E-06 0.127100E-02 -0.741068E-02 + Hartree pot. SCF incomplete : 0.127664E-05 -0.103183E-05 0.114042E-05 + Pulay + GGA : -0.738351E-04 -0.511574E-01 0.190373E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.343978E-04 -0.331232E-03 0.541081E-01 + atom # 393 + Hellmann-Feynman : -0.443080E-01 -0.146238E+00 0.198089E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100953E-03 0.259144E-03 0.488753E-02 + Hartree pot. SCF incomplete : 0.226199E-06 -0.418866E-06 -0.303401E-05 + Pulay + GGA : 0.420217E-01 0.140048E+00 -0.198997E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.218505E-02 -0.593211E-02 -0.418970E-02 + atom # 394 + Hellmann-Feynman : -0.100364E+00 -0.125865E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223109E-03 0.657609E-03 -0.120194E-02 + Hartree pot. SCF incomplete : -0.404273E-07 0.115466E-05 0.225991E-05 + Pulay + GGA : 0.963542E-01 0.120072E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.378626E-02 -0.513426E-02 -0.623807E-01 + atom # 395 + Hellmann-Feynman : 0.581300E-01 -0.484997E-01 -0.661292E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259436E-04 0.211880E-05 0.147271E-04 + Hartree pot. SCF incomplete : -0.373167E-06 -0.181113E-06 0.100997E-05 + Pulay + GGA : -0.580500E-01 0.484511E-01 0.652837E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.537543E-04 -0.466717E-04 -0.829732E-03 + atom # 396 + Hellmann-Feynman : -0.243608E-01 -0.509457E-01 -0.206993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201461E-05 -0.303106E-04 -0.143922E-02 + Hartree pot. SCF incomplete : 0.127183E-05 -0.623126E-06 -0.162607E-05 + Pulay + GGA : 0.241764E-01 0.489768E-01 0.177374E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.181158E-03 -0.199988E-02 -0.310598E-01 + atom # 397 + Hellmann-Feynman : -0.408460E-01 -0.406098E-01 -0.673687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248196E-05 -0.264842E-04 -0.253937E-03 + Hartree pot. SCF incomplete : -0.139788E-07 -0.506420E-06 0.783378E-06 + Pulay + GGA : 0.393315E-01 0.392416E-01 0.653349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.151695E-02 -0.139524E-02 -0.205912E-01 + atom # 398 + Hellmann-Feynman : 0.907807E-01 -0.178699E-01 0.494512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454689E-06 0.861626E-05 0.117443E-03 + Hartree pot. SCF incomplete : 0.861416E-06 0.180248E-05 -0.175651E-05 + Pulay + GGA : -0.907364E-01 0.178358E-01 -0.496929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.446508E-04 -0.237558E-04 -0.230071E-02 + atom # 399 + Hellmann-Feynman : 0.211638E-02 0.152126E-01 0.444775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159197E-04 0.845456E-05 0.178331E-03 + Hartree pot. SCF incomplete : 0.111380E-05 0.740639E-06 -0.296544E-05 + Pulay + GGA : -0.208194E-02 -0.153998E-01 -0.446330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.514730E-04 -0.177983E-03 -0.137940E-02 + atom # 400 + Hellmann-Feynman : -0.549337E-01 0.482996E-01 -0.487767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136920E-04 0.269637E-05 -0.110682E-03 + Hartree pot. SCF incomplete : 0.104057E-05 0.856848E-06 0.385849E-05 + Pulay + GGA : 0.548507E-01 -0.483193E-01 0.485189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.683270E-04 -0.160978E-04 -0.268471E-02 + atom # 401 + Hellmann-Feynman : -0.563093E-01 0.719138E-01 0.797769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274321E-04 0.285568E-04 0.355809E-03 + Hartree pot. SCF incomplete : -0.216307E-05 0.522092E-06 0.645331E-05 + Pulay + GGA : 0.576114E-01 -0.710142E-01 -0.799236E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : 0.132741E-02 0.928666E-03 -0.110491E-02 + atom # 402 + Hellmann-Feynman : -0.439903E-01 -0.399670E-01 -0.480156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693639E-05 0.106171E-04 -0.216504E-03 + Hartree pot. SCF incomplete : -0.765530E-05 -0.111403E-04 0.286685E-05 + Pulay + GGA : 0.441297E-01 0.399893E-01 0.477274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.138679E-03 0.217445E-04 -0.309483E-02 + atom # 403 + Hellmann-Feynman : -0.259668E-01 0.222726E-01 0.157343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300335E-05 -0.906990E-05 -0.173830E-03 + Hartree pot. SCF incomplete : 0.384948E-06 -0.824514E-06 -0.327676E-05 + Pulay + GGA : 0.262794E-01 -0.217754E-01 -0.159719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.309986E-03 0.487257E-03 -0.255294E-02 + atom # 404 + Hellmann-Feynman : 0.241375E+00 0.348584E+00 -0.145462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398532E-03 0.196908E-02 0.454204E-02 + Hartree pot. SCF incomplete : -0.854717E-06 -0.175966E-05 0.270387E-05 + Pulay + GGA : -0.245527E+00 -0.358077E+00 0.146241E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.455131E-02 -0.752562E-02 0.824299E-01 + atom # 405 + Hellmann-Feynman : 0.112064E+00 0.165048E+00 0.263586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137609E-04 -0.114079E-04 0.183332E-02 + Hartree pot. SCF incomplete : -0.120408E-04 -0.704124E-06 -0.130850E-05 + Pulay + GGA : -0.111726E+00 -0.164799E+00 -0.271836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.340300E-03 0.236363E-03 -0.641872E-02 + atom # 406 + Hellmann-Feynman : 0.103310E+00 0.238611E+00 -0.198648E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137104E-02 0.126868E-02 -0.854481E-02 + Hartree pot. SCF incomplete : 0.137212E-05 0.279121E-05 0.274938E-05 + Pulay + GGA : -0.101774E+00 -0.241884E+00 0.204872E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.166211E-03 -0.200134E-02 0.537014E-01 + atom # 407 + Hellmann-Feynman : -0.148949E+00 0.349627E-01 0.198083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291341E-03 -0.704910E-04 0.488770E-02 + Hartree pot. SCF incomplete : 0.628353E-06 -0.294373E-06 -0.259451E-05 + Pulay + GGA : 0.142446E+00 -0.338524E-01 -0.198991E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.621092E-02 0.103952E-02 -0.419032E-02 + atom # 408 + Hellmann-Feynman : -0.112581E+00 -0.649142E-01 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604314E-03 0.307943E-03 -0.965042E-03 + Hartree pot. SCF incomplete : 0.160913E-06 -0.261024E-07 0.294819E-05 + Pulay + GGA : 0.107051E+00 0.617158E-01 -0.144768E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.492502E-02 -0.289050E-02 -0.610723E-01 + atom # 409 + Hellmann-Feynman : -0.129296E-01 0.745728E-01 -0.661057E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118705E-04 -0.225681E-04 0.145763E-04 + Hartree pot. SCF incomplete : -0.284212E-06 -0.944504E-06 0.693978E-06 + Pulay + GGA : 0.129276E-01 -0.744793E-01 0.652605E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.142093E-04 0.699355E-04 -0.829900E-03 + atom # 410 + Hellmann-Feynman : -0.118007E+00 -0.681565E-01 -0.209880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164867E-05 -0.101593E-05 -0.145767E-02 + Hartree pot. SCF incomplete : 0.209574E-06 0.107123E-05 -0.116277E-05 + Pulay + GGA : 0.114389E+00 0.660232E-01 0.178876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.362009E-02 -0.213316E-02 -0.324623E-01 + atom # 411 + Hellmann-Feynman : -0.312727E-02 -0.186139E-02 -0.670977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173715E-04 -0.988224E-05 -0.253130E-03 + Hartree pot. SCF incomplete : 0.390194E-06 -0.365680E-06 0.121661E-05 + Pulay + GGA : 0.214814E-02 0.126525E-02 0.647763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.996112E-03 -0.606383E-03 -0.234661E-01 + atom # 412 + Hellmann-Feynman : 0.299048E-01 0.875614E-01 0.494547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622217E-05 -0.427810E-05 0.116607E-03 + Hartree pot. SCF incomplete : 0.917938E-06 0.192317E-05 -0.420038E-05 + Pulay + GGA : -0.299122E-01 -0.875031E-01 -0.496967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.297600E-06 0.559342E-04 -0.230752E-02 + atom # 413 + Hellmann-Feynman : 0.384329E-02 0.219387E-02 0.448620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343901E-05 0.250230E-05 0.208783E-03 + Hartree pot. SCF incomplete : 0.108268E-05 0.448755E-06 -0.321390E-05 + Pulay + GGA : -0.386790E-02 -0.220713E-02 -0.450215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.200907E-04 -0.103050E-04 -0.138971E-02 + atom # 414 + Hellmann-Feynman : 0.393723E-01 0.227669E-01 -0.507602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820167E-05 0.516988E-05 -0.126326E-03 + Hartree pot. SCF incomplete : 0.819250E-06 0.110883E-05 0.585771E-05 + Pulay + GGA : -0.394464E-01 -0.228099E-01 0.504933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.650416E-04 -0.367698E-04 -0.279003E-02 + atom # 415 + Hellmann-Feynman : 0.340472E-01 -0.848488E-01 0.797874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361641E-04 0.100215E-04 0.352886E-03 + Hartree pot. SCF incomplete : 0.627452E-07 0.108692E-06 0.402080E-05 + Pulay + GGA : -0.326203E-01 0.854929E-01 -0.799337E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : 0.146315E-02 0.654205E-03 -0.110592E-02 + atom # 416 + Hellmann-Feynman : -0.159276E-01 -0.915563E-02 -0.486392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177441E-04 0.101855E-04 -0.229154E-03 + Hartree pot. SCF incomplete : 0.129438E-05 -0.166677E-05 0.268574E-05 + Pulay + GGA : 0.161438E-01 0.927432E-02 0.483807E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.235256E-03 0.127213E-03 -0.281225E-02 + atom # 417 + Hellmann-Feynman : 0.622755E-01 0.359642E-01 0.751236E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.235691E-04 0.145744E-04 -0.156207E-03 + Hartree pot. SCF incomplete : 0.304088E-06 0.260949E-05 -0.198363E-05 + Pulay + GGA : -0.614054E-01 -0.354962E-01 -0.765442E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.893984E-03 0.485205E-03 -0.157883E-02 + atom # 418 + Hellmann-Feynman : 0.422595E+00 0.344560E-01 -0.145454E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144276E-02 -0.125888E-02 0.455852E-02 + Hartree pot. SCF incomplete : -0.191181E-05 -0.431601E-06 0.249755E-05 + Pulay + GGA : -0.432785E+00 -0.331746E-01 0.146234E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.874950E-02 0.221665E-04 0.825537E-01 + atom # 419 + Hellmann-Feynman : 0.102039E+00 0.587428E-01 0.368468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120895E-03 0.698733E-04 0.207283E-02 + Hartree pot. SCF incomplete : -0.192303E-04 -0.100189E-04 -0.310761E-05 + Pulay + GGA : -0.100432E+00 -0.578327E-01 -0.373970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.170850E-02 0.969986E-03 -0.343302E-02 + atom # 420 + Hellmann-Feynman : 0.812018E+00 0.468556E+00 -0.120642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139430E-03 -0.593813E-04 -0.468100E-02 + Hartree pot. SCF incomplete : 0.215980E-05 0.183039E-05 0.232758E-05 + Pulay + GGA : -0.813618E+00 -0.469551E+00 0.126570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.173683E-02 -0.105260E-02 0.546008E-01 + atom # 421 + Hellmann-Feynman : -0.145641E+00 0.841928E-01 0.195903E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327684E-03 -0.207983E-03 0.485556E-02 + Hartree pot. SCF incomplete : 0.125670E-05 -0.672876E-06 -0.107758E-05 + Pulay + GGA : 0.139324E+00 -0.805494E-01 -0.197025E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.598821E-02 0.343483E-02 -0.637176E-02 + atom # 422 + Hellmann-Feynman : -0.881718E-01 0.509845E-01 0.146421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472817E-03 -0.313799E-03 0.615779E-03 + Hartree pot. SCF incomplete : 0.156489E-05 -0.880428E-06 0.189593E-05 + Pulay + GGA : 0.843298E-01 -0.487668E-01 -0.146988E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.336760E-02 0.190308E-02 -0.560438E-01 + atom # 423 + Hellmann-Feynman : 0.140598E-01 -0.808746E-02 -0.472938E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269914E-04 0.160440E-04 0.821142E-05 + Hartree pot. SCF incomplete : 0.433414E-07 0.160839E-06 0.723966E-06 + Pulay + GGA : -0.141145E-01 0.812024E-02 0.464708E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.816471E-04 0.489853E-04 -0.814061E-03 + atom # 424 + Hellmann-Feynman : -0.729764E-01 0.283256E-01 -0.184449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191020E-04 -0.577307E-05 -0.145566E-02 + Hartree pot. SCF incomplete : 0.572328E-06 0.598752E-06 -0.246436E-05 + Pulay + GGA : 0.695433E-01 -0.278228E-01 0.153344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.345162E-02 0.497610E-03 -0.325628E-01 + atom # 425 + Hellmann-Feynman : -0.790762E-01 0.455633E-01 -0.731132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455406E-06 0.374281E-06 -0.263992E-03 + Hartree pot. SCF incomplete : 0.318568E-06 -0.248468E-06 0.140296E-05 + Pulay + GGA : 0.760982E-01 -0.438774E-01 0.706210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.297818E-02 0.168602E-02 -0.251838E-01 + atom # 426 + Hellmann-Feynman : 0.827792E-01 -0.478363E-01 0.510443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912195E-05 0.515955E-05 0.126479E-03 + Hartree pot. SCF incomplete : 0.168766E-05 -0.244743E-05 -0.364219E-05 + Pulay + GGA : -0.825929E-01 0.477353E-01 -0.512841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.178846E-03 -0.982581E-04 -0.227493E-02 + atom # 427 + Hellmann-Feynman : -0.315393E-01 0.149658E-01 0.488911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.653740E-06 0.625402E-05 0.210553E-03 + Hartree pot. SCF incomplete : 0.520323E-06 -0.376852E-06 -0.266314E-05 + Pulay + GGA : 0.314916E-01 -0.149899E-01 -0.490583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.466139E-04 -0.182486E-04 -0.146487E-02 + atom # 428 + Hellmann-Feynman : -0.360264E-01 0.207169E-01 -0.529244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.988053E-05 0.588797E-05 -0.134023E-03 + Hartree pot. SCF incomplete : -0.139641E-05 0.479237E-06 0.803233E-05 + Pulay + GGA : 0.359324E-01 -0.206625E-01 0.526425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.105296E-03 0.607904E-04 -0.294467E-02 + atom # 429 + Hellmann-Feynman : -0.430715E-01 0.247215E-01 0.817712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558749E-05 -0.476617E-05 0.265804E-03 + Hartree pot. SCF incomplete : 0.389928E-05 -0.269619E-05 0.145820E-05 + Pulay + GGA : 0.435657E-01 -0.249786E-01 -0.818884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : 0.503719E-03 -0.264521E-03 -0.905540E-03 + atom # 430 + Hellmann-Feynman : 0.600613E-01 -0.154813E-01 -0.496866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195164E-04 -0.216187E-04 -0.225833E-03 + Hartree pot. SCF incomplete : 0.237861E-05 0.432193E-06 0.460641E-05 + Pulay + GGA : -0.597938E-01 0.154510E-01 0.494015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.289348E-03 -0.514270E-04 -0.307152E-02 + atom # 431 + Hellmann-Feynman : -0.406605E-01 0.234246E-01 0.128002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.303582E-04 -0.182712E-04 -0.147973E-03 + Hartree pot. SCF incomplete : 0.284464E-06 -0.142628E-05 0.204757E-06 + Pulay + GGA : 0.409783E-01 -0.235986E-01 -0.129165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : 0.348380E-03 -0.193702E-03 -0.131082E-02 + atom # 432 + Hellmann-Feynman : 0.994257E+00 -0.573717E+00 -0.136834E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505660E-02 -0.287340E-02 0.607454E-02 + Hartree pot. SCF incomplete : 0.165536E-05 -0.142664E-05 0.385794E-05 + Pulay + GGA : -0.100931E+01 0.582413E+00 0.137556E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.999831E-02 0.582143E-02 0.782726E-01 + atom # 433 + Hellmann-Feynman : -0.266493E+00 -0.737970E-01 0.271143E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700358E-04 -0.162523E-03 0.205426E-02 + Hartree pot. SCF incomplete : -0.396236E-05 -0.254588E-05 -0.318343E-05 + Pulay + GGA : 0.267389E+00 0.746866E-01 -0.274535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.821819E-03 0.724505E-03 -0.134061E-02 + atom # 434 + Hellmann-Feynman : 0.102443E+00 -0.593902E-01 -0.244815E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838206E-03 -0.471522E-03 -0.131670E-01 + Hartree pot. SCF incomplete : -0.633219E-06 0.698520E-06 0.723898E-05 + Pulay + GGA : -0.107679E+00 0.623959E-01 0.250914E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.439853E-02 0.253482E-02 0.478295E-01 + atom # 435 + Hellmann-Feynman : -0.206244E-01 0.840920E-01 0.190944E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360587E-03 -0.144905E-03 0.524185E-02 + Hartree pot. SCF incomplete : 0.430240E-06 0.244442E-06 -0.119986E-05 + Pulay + GGA : 0.187769E-01 -0.807802E-01 -0.191968E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.148654E-02 0.316714E-02 -0.500480E-02 + atom # 436 + Hellmann-Feynman : -0.589223E-01 0.149973E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493548E-03 -0.583008E-03 -0.120192E-02 + Hartree pot. SCF incomplete : 0.963113E-07 0.317912E-06 0.317901E-05 + Pulay + GGA : 0.559166E-01 -0.143606E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.251205E-02 0.578438E-02 -0.623793E-01 + atom # 437 + Hellmann-Feynman : 0.596263E-01 0.375381E-01 -0.163343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113602E-04 -0.594429E-05 0.171340E-04 + Hartree pot. SCF incomplete : 0.816592E-06 -0.574625E-06 0.153143E-05 + Pulay + GGA : -0.596305E-01 -0.374723E-01 0.162389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.147848E-04 0.593392E-04 -0.934730E-03 + atom # 438 + Hellmann-Feynman : -0.120050E-01 0.688695E-02 -0.159015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273078E-04 0.156411E-04 -0.144195E-02 + Hartree pot. SCF incomplete : 0.231193E-07 0.170195E-06 -0.277250E-05 + Pulay + GGA : 0.114972E-01 -0.663890E-02 0.132402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.535015E-03 0.263864E-03 -0.280573E-01 + atom # 439 + Hellmann-Feynman : -0.147456E-01 0.556358E-01 -0.673642E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221256E-04 0.157261E-04 -0.254637E-03 + Hartree pot. SCF incomplete : -0.474146E-07 0.745735E-06 0.183957E-05 + Pulay + GGA : 0.143454E-01 -0.536892E-01 0.653302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.422400E-03 0.196315E-02 -0.205931E-01 + atom # 440 + Hellmann-Feynman : 0.452604E-01 0.344441E-01 0.426958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251569E-05 -0.966186E-05 0.114499E-03 + Hartree pot. SCF incomplete : -0.133175E-05 0.169445E-05 -0.164888E-05 + Pulay + GGA : -0.452081E-01 -0.344425E-01 -0.429429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.484164E-04 -0.627844E-05 -0.235800E-02 + atom # 441 + Hellmann-Feynman : 0.317923E-01 -0.183979E-01 0.503971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121376E-04 -0.701290E-05 0.200696E-03 + Hartree pot. SCF incomplete : -0.185647E-06 0.606054E-06 -0.363393E-05 + Pulay + GGA : -0.319068E-01 0.184654E-01 -0.505487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.102560E-03 0.610644E-04 -0.131870E-02 + atom # 442 + Hellmann-Feynman : 0.692309E-01 0.233031E-01 -0.487715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.549663E-05 -0.133471E-04 -0.111871E-03 + Hartree pot. SCF incomplete : 0.126018E-05 -0.846644E-06 0.523362E-05 + Pulay + GGA : -0.692101E-01 -0.232150E-01 0.485135E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.165781E-04 0.738333E-04 -0.268632E-02 + atom # 443 + Hellmann-Feynman : 0.499705E-01 -0.573301E-01 0.765717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234485E-05 0.251340E-04 0.225147E-03 + Hartree pot. SCF incomplete : 0.313669E-06 0.318680E-05 0.239178E-05 + Pulay + GGA : -0.501598E-01 0.574867E-01 -0.770406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.191259E-03 0.184898E-03 -0.446133E-02 + atom # 444 + Hellmann-Feynman : -0.144634E-01 0.829407E-02 -0.495997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117332E-04 0.512386E-05 -0.216130E-03 + Hartree pot. SCF incomplete : 0.500903E-06 -0.734714E-06 0.492185E-05 + Pulay + GGA : 0.145876E-01 -0.835004E-02 0.492880E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : 0.112971E-03 -0.515796E-04 -0.332738E-02 + atom # 445 + Hellmann-Feynman : 0.321761E-01 0.113301E-01 0.157417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.967813E-05 0.747095E-05 -0.176111E-03 + Hartree pot. SCF incomplete : -0.672005E-06 -0.437322E-06 -0.178960E-05 + Pulay + GGA : -0.318963E-01 -0.118016E-01 -0.159822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.269455E-03 -0.464479E-03 -0.258282E-02 + atom # 446 + Hellmann-Feynman : 0.102232E+00 -0.688023E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139222E-02 0.749610E-03 0.900767E-02 + Hartree pot. SCF incomplete : -0.805717E-06 -0.138987E-05 0.303216E-05 + Pulay + GGA : -0.105555E+00 0.697235E-01 0.143466E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.193159E-02 0.166941E-02 0.848282E-01 + atom # 447 + Hellmann-Feynman : 0.152120E+00 -0.879097E-01 0.213896E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247292E-03 0.142391E-03 0.172759E-02 + Hartree pot. SCF incomplete : -0.950618E-06 0.554407E-06 0.636390E-06 + Pulay + GGA : -0.152674E+00 0.882433E-01 -0.222649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.802527E-03 0.476566E-03 -0.702530E-02 + atom # 448 + Hellmann-Feynman : 0.155263E+00 -0.208909E+00 -0.198666E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175356E-02 0.553843E-03 -0.851111E-02 + Hartree pot. SCF incomplete : 0.954187E-06 0.551071E-06 0.191911E-05 + Pulay + GGA : -0.158816E+00 0.209271E+00 0.204897E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.179891E-02 0.916833E-03 0.537919E-01 + atom # 449 + Hellmann-Feynman : 0.526884E-01 0.305869E-01 0.200687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132250E-03 0.575718E-04 0.540368E-02 + Hartree pot. SCF incomplete : 0.670113E-07 0.124716E-05 -0.115050E-05 + Pulay + GGA : -0.506140E-01 -0.293941E-01 -0.201238E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.220676E-02 0.125158E-02 -0.112832E-03 + atom # 450 + Hellmann-Feynman : -0.889321E-01 0.139754E+00 0.142315E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208874E-03 -0.331289E-03 -0.271814E-02 + Hartree pot. SCF incomplete : -0.158928E-06 -0.136998E-05 0.163630E-05 + Pulay + GGA : 0.854530E-01 -0.135418E+00 -0.143024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.327041E-02 0.400350E-02 -0.735473E-01 + atom # 451 + Hellmann-Feynman : 0.557028E-01 0.321830E-01 -0.151872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497290E-05 0.371990E-05 0.320822E-04 + Hartree pot. SCF incomplete : 0.515823E-06 0.916430E-06 0.152356E-05 + Pulay + GGA : -0.557308E-01 -0.321987E-01 0.150966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.225571E-04 -0.109942E-04 -0.871813E-03 + atom # 452 + Hellmann-Feynman : 0.606686E-02 0.552458E-01 -0.240133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196283E-04 -0.151442E-05 -0.142639E-02 + Hartree pot. SCF incomplete : 0.512417E-06 -0.723079E-06 -0.235835E-05 + Pulay + GGA : -0.626697E-02 -0.525748E-01 0.210671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.179974E-03 0.266874E-02 -0.308906E-01 + atom # 453 + Hellmann-Feynman : 0.261355E-01 0.141095E-01 -0.665868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125963E-06 0.477709E-05 -0.251653E-03 + Hartree pot. SCF incomplete : 0.772214E-06 0.449372E-06 0.220434E-05 + Pulay + GGA : -0.252173E-01 -0.136844E-01 0.648148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.918808E-03 0.430345E-03 -0.179702E-01 + atom # 454 + Hellmann-Feynman : 0.553220E-01 0.319901E-01 0.407632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124757E-04 0.729816E-05 0.502820E-04 + Hartree pot. SCF incomplete : 0.621776E-05 0.300642E-05 0.622980E-05 + Pulay + GGA : -0.553339E-01 -0.319830E-01 -0.409984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.681066E-05 0.173250E-04 -0.229469E-02 + atom # 455 + Hellmann-Feynman : 0.359179E-01 0.242492E-01 0.462661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162138E-04 -0.841035E-07 0.189096E-03 + Hartree pot. SCF incomplete : -0.156620E-05 -0.157212E-05 -0.424727E-05 + Pulay + GGA : -0.359481E-01 -0.241831E-01 -0.463935E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.155140E-04 0.644805E-04 -0.108919E-02 + atom # 456 + Hellmann-Feynman : 0.595441E-01 -0.364705E-01 -0.414614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362864E-05 -0.207137E-05 -0.116749E-03 + Hartree pot. SCF incomplete : 0.749739E-06 -0.660973E-07 0.679046E-05 + Pulay + GGA : -0.595569E-01 0.364517E-01 0.412358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.845159E-05 -0.210149E-04 -0.236624E-02 + atom # 457 + Hellmann-Feynman : -0.158223E-03 -0.101904E-03 0.582164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.827784E-05 0.389596E-05 0.362912E-03 + Hartree pot. SCF incomplete : -0.221837E-05 -0.891044E-06 0.254825E-05 + Pulay + GGA : 0.339705E-03 0.247808E-03 -0.586439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.187542E-03 0.148909E-03 -0.391023E-02 + atom # 458 + Hellmann-Feynman : 0.212754E-01 0.213519E-01 -0.417762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.829619E-05 -0.108776E-04 -0.237173E-03 + Hartree pot. SCF incomplete : 0.786460E-05 0.987172E-05 0.272687E-05 + Pulay + GGA : -0.212351E-01 -0.214196E-01 0.414483E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.398494E-04 -0.686964E-04 -0.351414E-02 + atom # 459 + Hellmann-Feynman : 0.308290E-01 -0.154489E-01 0.186578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105942E-04 0.136022E-04 -0.180096E-03 + Hartree pot. SCF incomplete : 0.566043E-06 0.593384E-05 -0.989713E-05 + Pulay + GGA : -0.307252E-01 0.154688E-01 -0.190157E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.114991E-03 0.394150E-04 -0.376905E-02 + atom # 460 + Hellmann-Feynman : 0.113915E+00 0.657629E-01 -0.143055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243797E-03 0.180339E-03 0.596281E-02 + Hartree pot. SCF incomplete : 0.219645E-05 -0.589486E-06 0.250841E-05 + Pulay + GGA : -0.114225E+00 -0.658992E-01 0.143852E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.646763E-04 0.434036E-04 0.856552E-01 + atom # 461 + Hellmann-Feynman : 0.643397E-01 -0.332291E-01 0.235799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371559E-05 -0.473060E-04 0.204285E-02 + Hartree pot. SCF incomplete : -0.259002E-06 0.139245E-05 -0.157244E-05 + Pulay + GGA : -0.641760E-01 0.334916E-01 -0.244283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.167156E-03 0.216514E-03 -0.644341E-02 + atom # 462 + Hellmann-Feynman : 0.646219E-02 0.217234E-01 -0.190188E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.739089E-03 0.335464E-03 -0.657231E-02 + Hartree pot. SCF incomplete : 0.120819E-05 0.496867E-06 -0.200709E-05 + Pulay + GGA : -0.714040E-02 -0.214724E-01 0.196218E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.620882E-04 0.587005E-03 0.537292E-01 + atom # 463 + Hellmann-Feynman : 0.624078E-01 -0.596496E-01 0.190948E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710326E-04 0.356286E-03 0.524188E-02 + Hartree pot. SCF incomplete : 0.119875E-05 0.541164E-06 -0.144345E-05 + Pulay + GGA : -0.604613E-01 0.563899E-01 -0.191972E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.201880E-02 -0.290285E-02 -0.500405E-02 + atom # 464 + Hellmann-Feynman : 0.764374E-01 -0.146696E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146997E-03 0.284998E-03 -0.271815E-02 + Hartree pot. SCF incomplete : -0.147180E-05 0.475292E-06 0.235145E-05 + Pulay + GGA : -0.744227E-01 0.141512E+00 -0.143025E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.186626E-02 -0.489828E-02 -0.735411E-01 + atom # 465 + Hellmann-Feynman : 0.623844E-01 0.328787E-01 -0.163264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113873E-04 -0.566977E-05 0.173480E-04 + Hartree pot. SCF incomplete : 0.176831E-05 -0.519104E-06 0.203466E-05 + Pulay + GGA : -0.623322E-01 -0.329136E-01 0.162311E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.426153E-04 -0.410754E-04 -0.933584E-03 + atom # 466 + Hellmann-Feynman : 0.508398E-01 -0.222928E-01 -0.240219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.855187E-05 0.177688E-04 -0.142626E-02 + Hartree pot. SCF incomplete : 0.459802E-06 0.232941E-06 -0.271883E-05 + Pulay + GGA : -0.485922E-01 0.207236E-01 0.210755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.225659E-02 -0.155115E-02 -0.308926E-01 + atom # 467 + Hellmann-Feynman : 0.252949E-01 0.155677E-01 -0.665931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395984E-05 -0.202541E-05 -0.251523E-03 + Hartree pot. SCF incomplete : -0.682535E-06 0.132174E-06 0.167882E-05 + Pulay + GGA : -0.244374E-01 -0.150316E-01 0.648209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.860787E-03 0.534214E-03 -0.179719E-01 + atom # 468 + Hellmann-Feynman : 0.524970E-01 0.220061E-01 0.426953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.898561E-05 0.417167E-05 0.115940E-03 + Hartree pot. SCF incomplete : 0.380967E-05 -0.102822E-05 -0.379881E-05 + Pulay + GGA : -0.524831E-01 -0.219496E-01 -0.429408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.873036E-05 0.596818E-04 -0.234279E-02 + atom # 469 + Hellmann-Feynman : 0.389521E-01 0.190307E-01 0.462678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775246E-05 0.150602E-04 0.189374E-03 + Hartree pot. SCF incomplete : -0.164720E-05 0.600715E-07 -0.427620E-05 + Pulay + GGA : -0.389125E-01 -0.190868E-01 -0.463952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.457141E-04 -0.409504E-04 -0.108945E-02 + atom # 470 + Hellmann-Feynman : -0.186778E-02 0.698534E-01 -0.414654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213838E-06 0.471038E-05 -0.115673E-03 + Hartree pot. SCF incomplete : -0.572840E-06 0.959024E-06 0.674699E-05 + Pulay + GGA : 0.183928E-02 -0.698491E-01 0.412395E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.288589E-04 0.998157E-05 -0.236783E-02 + atom # 471 + Hellmann-Feynman : -0.246987E-01 0.719836E-01 0.765711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217199E-04 -0.134318E-04 0.224782E-03 + Hartree pot. SCF incomplete : 0.136877E-05 0.822759E-06 0.121578E-05 + Pulay + GGA : 0.247090E-01 -0.721526E-01 -0.770401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.333966E-04 -0.181571E-03 -0.446372E-02 + atom # 472 + Hellmann-Feynman : 0.291198E-01 0.785113E-02 -0.417715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121674E-04 -0.253374E-05 -0.237047E-03 + Hartree pot. SCF incomplete : 0.119083E-04 0.216333E-07 0.415558E-05 + Pulay + GGA : -0.291735E-01 -0.774060E-02 0.414441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.539770E-04 0.108025E-03 -0.350625E-02 + atom # 473 + Hellmann-Feynman : 0.195504E-02 0.345020E-01 0.186580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186523E-04 0.775125E-06 -0.180100E-03 + Hartree pot. SCF incomplete : 0.626368E-05 -0.242079E-05 -0.840257E-05 + Pulay + GGA : -0.192207E-02 -0.343606E-01 -0.190152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.578910E-04 0.139703E-03 -0.375978E-02 + atom # 474 + Hellmann-Feynman : -0.856059E-02 0.123086E+00 -0.142713E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132427E-02 0.914615E-03 0.903643E-02 + Hartree pot. SCF incomplete : -0.135089E-05 0.149730E-05 0.216616E-05 + Pulay + GGA : 0.764980E-02 -0.126426E+00 0.143470E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.412131E-03 -0.242456E-02 0.847998E-01 + atom # 475 + Hellmann-Feynman : 0.347688E-02 0.722002E-01 0.235855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396914E-04 0.253524E-04 0.204191E-02 + Hartree pot. SCF incomplete : 0.941339E-06 -0.108553E-05 0.277062E-06 + Pulay + GGA : -0.317401E-02 -0.721276E-01 -0.244357E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.264121E-03 0.968365E-04 -0.646017E-02 + atom # 476 + Hellmann-Feynman : 0.222240E-01 -0.560669E-02 -0.190199E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.644162E-03 0.490430E-03 -0.656796E-02 + Hartree pot. SCF incomplete : -0.190363E-05 0.120331E-05 -0.696276E-06 + Pulay + GGA : -0.222929E-01 0.485926E-02 0.196227E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.573301E-03 -0.255796E-03 0.537144E-01 + atom # 477 + Hellmann-Feynman : 0.317915E-06 -0.168001E+00 0.195911E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.797150E-08 0.359192E-03 0.485547E-02 + Hartree pot. SCF incomplete : 0.150554E-06 -0.308653E-07 -0.195729E-05 + Pulay + GGA : -0.276622E-06 0.160706E+00 -0.197033E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.199818E-06 -0.693623E-02 -0.636889E-02 + atom # 478 + Hellmann-Feynman : 0.100322E+00 -0.125869E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223090E-03 0.657605E-03 -0.120196E-02 + Hartree pot. SCF incomplete : 0.663600E-07 0.353284E-06 0.321360E-05 + Pulay + GGA : -0.963132E-01 0.120076E+00 -0.145243E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.378554E-02 -0.513444E-02 -0.623804E-01 + atom # 479 + Hellmann-Feynman : 0.200398E-04 0.162892E-01 -0.473602E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101733E-07 -0.302167E-04 0.824264E-05 + Hartree pot. SCF incomplete : -0.109629E-05 -0.428317E-06 0.165474E-06 + Pulay + GGA : -0.190968E-04 -0.163524E-01 0.465402E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.143137E-06 -0.938442E-04 -0.811498E-03 + atom # 480 + Hellmann-Feynman : -0.757015E-05 -0.138374E-01 -0.159083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170759E-08 -0.315306E-04 -0.144183E-02 + Hartree pot. SCF incomplete : -0.472871E-07 0.536446E-06 -0.199014E-05 + Pulay + GGA : 0.721768E-05 0.132094E-01 0.132467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.398046E-06 -0.659035E-03 -0.280593E-01 + atom # 481 + Hellmann-Feynman : 0.408312E-01 -0.406015E-01 -0.673672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247660E-05 -0.264882E-04 -0.253934E-03 + Hartree pot. SCF incomplete : 0.159856E-06 -0.413449E-06 0.366033E-06 + Pulay + GGA : -0.393169E-01 0.392332E-01 0.653335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.151690E-02 -0.139523E-02 -0.205912E-01 + atom # 482 + Hellmann-Feynman : -0.362146E-05 0.956325E-01 0.510457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169854E-07 -0.869292E-05 0.128083E-03 + Hartree pot. SCF incomplete : -0.414195E-06 0.275816E-05 -0.473783E-05 + Pulay + GGA : 0.402398E-05 -0.954195E-01 -0.512851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.286633E-07 0.207043E-03 -0.227138E-02 + atom # 483 + Hellmann-Feynman : -0.898224E-05 0.367281E-01 0.503907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118024E-07 0.150115E-04 0.201025E-03 + Hartree pot. SCF incomplete : 0.628205E-06 0.116921E-05 -0.350021E-06 + Pulay + GGA : 0.794021E-05 -0.368603E-01 -0.505427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.425629E-06 -0.115965E-03 -0.131862E-02 + atom # 484 + Hellmann-Feynman : 0.549146E-01 0.483148E-01 -0.487747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136852E-04 0.269936E-05 -0.110679E-03 + Hartree pot. SCF incomplete : -0.114288E-05 0.491064E-06 0.472927E-05 + Pulay + GGA : -0.548321E-01 -0.483344E-01 0.485167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.676304E-04 -0.163290E-04 -0.268588E-02 + atom # 485 + Hellmann-Feynman : -0.152872E-04 -0.495569E-01 0.817520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337919E-07 0.139537E-04 0.268537E-03 + Hartree pot. SCF incomplete : 0.372800E-05 0.442307E-05 0.411779E-05 + Pulay + GGA : 0.896091E-05 0.501066E-01 -0.818681E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.256445E-05 0.568051E-03 -0.887845E-03 + atom # 486 + Hellmann-Feynman : -0.174196E-04 -0.166019E-01 -0.496059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.329866E-07 -0.108012E-04 -0.214760E-03 + Hartree pot. SCF incomplete : -0.307094E-06 -0.173460E-06 0.731927E-05 + Pulay + GGA : 0.185628E-04 0.167576E-01 0.492972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.803143E-06 0.144783E-03 -0.329438E-02 + atom # 487 + Hellmann-Feynman : 0.259432E-01 0.222882E-01 0.157329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298461E-05 -0.904724E-05 -0.173797E-03 + Hartree pot. SCF incomplete : 0.102730E-05 -0.190703E-06 -0.303252E-06 + Pulay + GGA : -0.262598E-01 -0.217915E-01 -0.159710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.312626E-03 0.487487E-03 -0.255550E-02 + atom # 488 + Hellmann-Feynman : -0.380868E-03 0.114883E+01 -0.136824E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395697E-05 0.597809E-02 0.610473E-02 + Hartree pot. SCF incomplete : -0.170406E-05 -0.869099E-06 0.158736E-05 + Pulay + GGA : 0.443065E-03 -0.116635E+01 0.137544E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.565362E-04 -0.115476E-01 0.780344E-01 + atom # 489 + Hellmann-Feynman : 0.178864E-04 0.175740E+00 0.214028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366610E-07 -0.283578E-03 0.173125E-02 + Hartree pot. SCF incomplete : 0.104579E-05 0.523732E-06 -0.449986E-06 + Pulay + GGA : -0.187672E-04 -0.176293E+00 -0.222838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.128268E-06 -0.835271E-03 -0.707952E-02 + atom # 490 + Hellmann-Feynman : -0.103060E+00 0.238618E+00 -0.198641E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137157E-02 0.126825E-02 -0.854535E-02 + Hartree pot. SCF incomplete : 0.148572E-05 0.139515E-05 0.213612E-05 + Pulay + GGA : 0.101599E+00 -0.241885E+00 0.204866E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.880040E-04 -0.199746E-02 0.537061E-01 + atom # 491 + Hellmann-Feynman : -0.108455E+00 -0.624434E-01 0.197221E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112110E-03 0.457293E-04 0.458045E-02 + Hartree pot. SCF incomplete : 0.573238E-06 0.805540E-06 -0.113500E-05 + Pulay + GGA : 0.106000E+00 0.610221E-01 -0.198311E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.234250E-02 -0.137483E-02 -0.631986E-02 + atom # 492 + Hellmann-Feynman : -0.263545E-04 -0.101733E+00 0.146420E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702930E-08 0.504975E-03 0.615556E-03 + Hartree pot. SCF incomplete : 0.892012E-06 0.151667E-05 0.797017E-06 + Pulay + GGA : 0.245199E-04 0.972906E-01 -0.146986E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.935506E-06 -0.393576E-02 -0.560503E-01 + atom # 493 + Hellmann-Feynman : -0.140690E+00 -0.812405E-01 -0.107452E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333649E-04 -0.185379E-04 -0.228170E-04 + Hartree pot. SCF incomplete : -0.175840E-05 0.730912E-06 0.339478E-07 + Pulay + GGA : 0.140631E+00 0.812034E-01 0.976684E-02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.938937E-04 -0.549017E-04 -0.100113E-02 + atom # 494 + Hellmann-Feynman : -0.119729E-01 -0.773907E-01 -0.184353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144574E-04 -0.137929E-04 -0.145551E-02 + Hartree pot. SCF incomplete : 0.688539E-06 0.276262E-06 -0.206255E-05 + Pulay + GGA : 0.107276E-01 0.741015E-01 0.153251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.125902E-02 -0.330276E-02 -0.325593E-01 + atom # 495 + Hellmann-Feynman : -0.665337E-05 -0.912948E-01 -0.731159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209043E-08 -0.287849E-06 -0.263605E-03 + Hartree pot. SCF incomplete : 0.334598E-06 -0.786900E-07 0.135619E-05 + Pulay + GGA : 0.584414E-05 0.878288E-01 0.706236E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.476731E-06 -0.346639E-02 -0.251847E-01 + atom # 496 + Hellmann-Feynman : -0.837783E-02 -0.482761E-02 0.534569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940601E-05 -0.470065E-05 0.121716E-03 + Hartree pot. SCF incomplete : 0.169370E-06 0.168567E-05 -0.338953E-05 + Pulay + GGA : 0.837266E-02 0.482573E-02 -0.537280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.144070E-04 -0.488695E-05 -0.259195E-02 + atom # 497 + Hellmann-Feynman : -0.284739E-02 -0.348146E-01 0.488888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538102E-05 -0.124416E-05 0.210695E-03 + Hartree pot. SCF incomplete : 0.617976E-07 -0.139818E-05 -0.133564E-05 + Pulay + GGA : 0.280363E-02 0.347879E-01 -0.490562E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.383155E-04 -0.293177E-04 -0.146456E-02 + atom # 498 + Hellmann-Feynman : -0.528371E-05 -0.414762E-01 -0.529263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373046E-08 -0.105684E-04 -0.133743E-03 + Hartree pot. SCF incomplete : 0.152154E-06 -0.137415E-05 0.636446E-05 + Pulay + GGA : 0.484770E-05 0.413672E-01 0.526444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.280126E-06 -0.120992E-03 -0.294626E-02 + atom # 499 + Hellmann-Feynman : -0.177626E+00 -0.102646E+00 0.690152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143120E-04 0.123329E-04 0.359613E-03 + Hartree pot. SCF incomplete : 0.251528E-05 0.111283E-05 0.674559E-06 + Pulay + GGA : 0.178672E+00 0.103209E+00 -0.689128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : 0.106303E-02 0.576307E-03 0.138387E-02 + atom # 500 + Hellmann-Feynman : 0.166245E-01 0.597749E-01 -0.496897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.830115E-05 0.293659E-04 -0.224838E-03 + Hartree pot. SCF incomplete : -0.625816E-06 0.286813E-05 0.420917E-05 + Pulay + GGA : -0.165161E-01 -0.595388E-01 0.494071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.994900E-04 0.268256E-03 -0.304684E-02 + atom # 501 + Hellmann-Feynman : -0.304286E-05 -0.468505E-01 0.127942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160718E-08 0.388883E-04 -0.146081E-03 + Hartree pot. SCF incomplete : 0.737231E-06 0.323609E-05 -0.372953E-06 + Pulay + GGA : 0.608694E-06 0.471655E-01 -0.129092E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.169533E-05 0.357089E-03 -0.129714E-02 + atom # 502 + Hellmann-Feynman : 0.455795E+01 0.263131E+01 -0.519955E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100898E-01 -0.579379E-02 0.166873E-01 + Hartree pot. SCF incomplete : 0.368336E-05 0.484882E-05 0.349150E-05 + Pulay + GGA : -0.453464E+01 -0.261773E+01 0.529505E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.132222E-01 0.779065E-02 0.112189E+00 + atom # 503 + Hellmann-Feynman : -0.197177E+00 -0.193957E+00 0.270899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175582E-03 0.267057E-04 0.205896E-02 + Hartree pot. SCF incomplete : -0.306257E-06 -0.813661E-06 -0.213561E-05 + Pulay + GGA : 0.198434E+00 0.194254E+00 -0.274313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.108120E-02 0.323343E-03 -0.135759E-02 + atom # 504 + Hellmann-Feynman : 0.107064E-03 0.118333E+00 -0.244890E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443970E-06 0.103448E-02 -0.131968E-01 + Hartree pot. SCF incomplete : 0.234288E-05 -0.220376E-05 0.343592E-05 + Pulay + GGA : -0.756707E-04 -0.124512E+00 0.250987E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.332922E-04 -0.514663E-02 0.477779E-01 + atom # 505 + Hellmann-Feynman : -0.298499E-03 -0.369935E-03 -0.667549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326541E-06 0.595251E-04 0.152183E-01 + Hartree pot. SCF incomplete : -0.457582E-05 0.300026E-05 -0.177365E-05 + Pulay + GGA : 0.321552E-03 0.341037E-03 0.664382E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.181506E-04 0.336271E-04 -0.164601E-01 + atom # 506 + Hellmann-Feynman : -0.142464E-03 -0.210880E-03 0.992157E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.774713E-05 0.154809E-04 -0.532255E+00 + Hartree pot. SCF incomplete : -0.712771E-06 0.411391E-06 0.775696E-05 + Pulay + GGA : 0.130998E-03 0.212517E-03 -0.937758E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.443225E-05 0.175298E-04 0.117408E-01 + atom # 507 + Hellmann-Feynman : -0.699353E-06 0.235753E-04 0.145050E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316295E-05 -0.296808E-04 -0.385450E-01 + Hartree pot. 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25.08416 + 10066 0.00000 0.923349 25.12559 + 10067 0.00000 0.923351 25.12567 + 10068 0.00000 0.925212 25.17629 + 10069 0.00000 0.925216 25.17642 + 10070 0.00000 0.927982 25.25166 + 10071 0.00000 0.927987 25.25180 + 10072 0.00000 0.929184 25.28438 + 10073 0.00000 0.929500 25.29298 + 10074 0.00000 0.929518 25.29348 + 10075 0.00000 0.929519 25.29350 + 10076 0.00000 0.930165 25.31108 + 10077 0.00000 0.930447 25.31876 + 10078 0.00000 0.930450 25.31884 + 10079 0.00000 0.930453 25.31891 + 10080 0.00000 0.930510 25.32047 + 10081 0.00000 0.930511 25.32049 + 10082 0.00000 0.931196 25.33913 + 10083 0.00000 0.931899 25.35826 + 10084 0.00000 0.932158 25.36530 + 10085 0.00000 0.932158 25.36530 + 10086 0.00000 0.932865 25.38454 + 10087 0.00000 0.932867 25.38460 + 10088 0.00000 0.933793 25.40980 + 10089 0.00000 0.933793 25.40980 + 10090 0.00000 0.934913 25.44028 + 10091 0.00000 0.936132 25.47344 + 10092 0.00000 0.936135 25.47354 + 10093 0.00000 0.936138 25.47362 + 10094 0.00000 0.936699 25.48888 + 10095 0.00000 0.937165 25.50156 + 10096 0.00000 0.937168 25.50163 + 10097 0.00000 0.938401 25.53520 + 10098 0.00000 0.938934 25.54969 + 10099 0.00000 0.938935 25.54973 + 10100 0.00000 0.938990 25.55121 + 10101 0.00000 0.938994 25.55133 + 10102 0.00000 0.938995 25.55136 + 10103 0.00000 0.939411 25.56268 + 10104 0.00000 0.939413 25.56274 + 10105 0.00000 0.939431 25.56322 + 10106 0.00000 0.939508 25.56532 + 10107 0.00000 0.939510 25.56536 + 10108 0.00000 0.939714 25.57093 + 10109 0.00000 0.939716 25.57098 + 10110 0.00000 0.939745 25.57177 + 10111 0.00000 0.939862 25.57493 + 10112 0.00000 0.939864 25.57499 + 10113 0.00000 0.939866 25.57506 + 10114 0.00000 0.940041 25.57982 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051935 eV (relative to internal zero) + | Occupation number: 1.99956090 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97290563 eV (relative to internal zero) + | Occupation number: 0.69670483 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02761372 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02761661 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97566174 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33706589 eV + | Potential vacuum level, "lower" slab surface: -0.18098919 eV + | Work function ("upper" slab surface) : 4.63859585 eV + | Work function ("lower" slab surface) : 4.79467255 eV + | VBM (reference: upper vacuum level) : 4.66345346 eV + | CBM (reference: upper vacuum level) : 4.63583975 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 102 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 554.500 s 554.587 s + | Charge density & force component update : 450.074 s 450.104 s + | Density mixing : 0.069 s 0.024 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 26.069 s 26.070 s + | Hartree pot. SCF incomplete forces : 18.067 s 18.071 s + | Integration : 25.673 s 25.675 s + | Solution of K.-S. eqns. : 34.336 s 34.343 s + | Total energy evaluation : 0.007 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.874 MB (on task 439) + | Maximum: 129.087 MB (on task 263) + | Average: 122.043 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.719 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.136 s + | Time get_set_sparse_local_matrix_scalapack: 1.306343 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.386 s + | Time get_set_sparse_local_matrix_scalapack: 1.314433 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7406092213114732 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488702.72065133 Ha -13298277.63783957 eV + | XC energy correction : -34227.80580189 Ha -931385.98426660 eV + | XC potential correction : 44477.68388020 Ha 1210299.35773355 eV + | Free-atom electrostatic energy: -362305.87514289 Ha -9858844.47512227 eV + | Hartree energy correction : 950.09014491 Ha 25853.26824278 eV + | vdW energy correction : -5.74060922 Ha -156.20992479 eV + | Entropy correction : -0.00017201 Ha -0.00468073 eV + | --------------------------- + | Total energy : -839814.36818023 Ha -22852511.68117691 eV + | Total energy, T -> 0 : -839814.36835225 Ha -22852511.68585763 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36852426 Ha -22852511.69053837 eV + + Derived energy quantities: + | Kinetic energy : 852309.93274703 Ha 23192533.29314855 eV + | Electrostatic energy : -1657890.75451615 Ha -45113502.78013407 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281834 Ha -2.25360171 eV + | Sum of eigenvalues per atom : -26229.34445333 eV + | Total energy (T->0) per atom : -45073.98754607 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98755530 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.862421E-06 0.125341E+00 0.197224E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.910951E-08 -0.148254E-03 0.458029E-02 + Hartree pot. SCF incomplete : -0.347952E-06 -0.135149E-05 -0.542508E-06 + Pulay + GGA : 0.217689E-05 -0.122509E+00 -0.198314E+01 + Van der Waals : 0.389315E-04 -0.519039E-04 0.584500E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.398889E-04 0.263028E-02 0.521332E-01 + atom # 2 + Hellmann-Feynman : 0.881363E-01 0.509940E-01 0.146421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.472775E-03 -0.313784E-03 0.615958E-03 + Hartree pot. SCF incomplete : -0.135682E-05 -0.158018E-05 0.286839E-06 + Pulay + GGA : -0.842957E-01 -0.487754E-01 -0.146988E+02 + Van der Waals : -0.612656E-05 0.402141E-04 0.885873E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.336031E-02 0.194349E-02 0.325439E-01 + atom # 3 + Hellmann-Feynman : -0.140233E-04 0.162449E+00 -0.107380E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231929E-08 0.391397E-04 -0.228436E-04 + Hartree pot. SCF incomplete : -0.774360E-06 0.308488E-06 0.888691E-08 + Pulay + GGA : 0.152370E-04 -0.162377E+00 0.975799E-02 + Van der Waals : -0.283143E-06 -0.130370E-03 0.902927E-04 + ---------------------------------------------------------------- + Total forces( 3) : 0.153850E-06 -0.196252E-04 -0.912512E-03 + atom # 4 + Hellmann-Feynman : -0.138777E-04 -0.999840E-05 -0.168040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117031E-08 -0.145721E-06 -0.144064E-02 + Hartree pot. SCF incomplete : -0.970910E-07 0.285714E-06 -0.318137E-05 + Pulay + GGA : 0.134359E-04 -0.332055E-04 0.141475E+00 + Van der Waals : -0.110417E-06 -0.545136E-06 -0.342850E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.648083E-06 -0.436091E-04 -0.314372E-01 + atom # 5 + Hellmann-Feynman : 0.790717E-01 0.455681E-01 -0.731120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451836E-06 0.374546E-06 -0.263992E-03 + Hartree pot. SCF incomplete : -0.179889E-06 -0.333040E-06 0.141106E-05 + Pulay + GGA : -0.760939E-01 -0.438815E-01 0.706199E+00 + Van der Waals : 0.148524E-04 0.820548E-05 -0.303631E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.299294E-02 0.169482E-02 -0.254872E-01 + atom # 6 + Hellmann-Feynman : -0.428122E-05 0.963980E-02 0.534504E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.519516E-08 0.112702E-04 0.121304E-03 + Hartree pot. SCF incomplete : -0.298330E-06 -0.252951E-05 -0.379935E-05 + Pulay + GGA : 0.384177E-05 -0.962563E-02 -0.537210E+00 + Van der Waals : -0.863065E-06 -0.286526E-04 -0.371015E-03 + ---------------------------------------------------------------- + Total forces( 6) : -0.160605E-05 -0.574190E-05 -0.295946E-02 + atom # 7 + Hellmann-Feynman : -0.206409E-04 -0.599451E-04 0.555268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559920E-08 0.539452E-06 0.243679E-03 + Hartree pot. SCF incomplete : 0.652689E-06 0.279157E-06 -0.228868E-05 + Pulay + GGA : 0.200918E-04 0.588775E-04 -0.556838E+00 + Van der Waals : -0.160465E-06 0.258053E-05 -0.203580E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.624786E-07 0.233150E-05 -0.153279E-02 + atom # 8 + Hellmann-Feynman : 0.360161E-01 0.207133E-01 -0.529224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987621E-05 0.587596E-05 -0.134018E-03 + Hartree pot. SCF incomplete : 0.253227E-06 0.888811E-06 0.648154E-05 + Pulay + GGA : -0.359213E-01 -0.206590E-01 0.526408E+00 + Van der Waals : -0.409626E-04 -0.209100E-04 0.481657E-03 + ---------------------------------------------------------------- + Total forces( 8) : 0.639797E-04 0.402343E-04 -0.246189E-02 + atom # 9 + Hellmann-Feynman : -0.153525E-04 0.204843E+00 0.690196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388653E-08 -0.155173E-04 0.358354E-03 + Hartree pot. SCF incomplete : -0.338076E-06 -0.213295E-05 0.220121E-05 + Pulay + GGA : 0.149053E-04 -0.206014E+00 -0.689187E+00 + Van der Waals : -0.352009E-06 -0.260426E-03 0.419194E-03 + ---------------------------------------------------------------- + Total forces( 9) : -0.113346E-05 -0.144920E-02 0.178880E-02 + atom # 10 + Hellmann-Feynman : -0.219421E-05 -0.424394E-04 -0.417636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337450E-09 0.230020E-06 -0.231847E-03 + Hartree pot. SCF incomplete : -0.961067E-06 -0.113270E-05 0.475131E-05 + Pulay + GGA : 0.278537E-05 0.448785E-04 0.414857E+00 + Van der Waals : -0.618966E-06 0.146876E-04 0.227630E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.988535E-06 0.162240E-04 -0.277894E-02 + atom # 11 + Hellmann-Feynman : 0.406683E-01 0.234261E-01 0.128008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303666E-04 -0.182773E-04 -0.147982E-03 + Hartree pot. SCF incomplete : -0.186137E-05 -0.908257E-06 -0.179279E-06 + Pulay + GGA : -0.409864E-01 -0.236002E-01 -0.129171E+00 + Van der Waals : -0.106351E-03 -0.559369E-04 0.127740E-03 + ---------------------------------------------------------------- + Total forces( 11) : -0.456695E-03 -0.249223E-03 -0.118405E-02 + atom # 12 + Hellmann-Feynman : 0.223303E-03 -0.526272E+01 -0.519796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226098E-05 0.116587E-01 0.166715E-01 + Hartree pot. SCF incomplete : -0.208137E-05 -0.624134E-05 0.354139E-05 + Pulay + GGA : -0.346523E-03 0.523578E+01 0.529351E+01 + Van der Waals : 0.125365E-03 -0.156191E-03 -0.863545E-01 + ---------------------------------------------------------------- + Total forces( 12) : 0.232471E-05 -0.154503E-01 0.258762E-01 + atom # 13 + Hellmann-Feynman : -0.786422E-04 -0.369399E-03 0.623251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127338E-06 0.300043E-05 0.159427E-02 + Hartree pot. SCF incomplete : 0.314718E-05 -0.128490E-05 -0.662018E-05 + Pulay + GGA : 0.762742E-04 0.336619E-03 -0.621532E+00 + Van der Waals : 0.422328E-07 0.598423E-04 0.238429E-02 + ---------------------------------------------------------------- + Total forces( 13) : 0.694049E-06 0.287778E-04 0.569072E-02 + atom # 14 + Hellmann-Feynman : -0.102423E+00 -0.594991E-01 -0.244832E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837566E-03 -0.470637E-03 -0.131666E-01 + Hartree pot. SCF incomplete : 0.285167E-05 -0.220529E-05 0.389288E-05 + Pulay + GGA : 0.107713E+00 0.625017E-01 0.250933E+01 + Van der Waals : -0.329747E-02 -0.183492E-02 -0.420204E-01 + ---------------------------------------------------------------- + Total forces( 14) : 0.115808E-02 0.694884E-03 0.582194E-02 + atom # 15 + Hellmann-Feynman : -0.104589E+00 0.111762E+00 0.198089E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190433E-03 -0.245414E-03 0.488743E-02 + Hartree pot. SCF incomplete : -0.530040E-06 -0.324833E-06 -0.256931E-05 + Pulay + GGA : 0.100375E+00 -0.106689E+00 -0.198997E+01 + Van der Waals : 0.364736E-04 -0.371996E-04 0.585243E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.398745E-02 0.479075E-02 0.543347E-01 + atom # 16 + Hellmann-Feynman : -0.608426E-05 0.130070E+00 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334173E-07 -0.738073E-03 -0.965038E-03 + Hartree pot. SCF incomplete : 0.186590E-06 -0.469177E-06 0.197777E-05 + Pulay + GGA : 0.541812E-05 -0.123680E+00 -0.144768E+02 + Van der Waals : -0.397535E-04 0.913498E-04 0.885383E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.401996E-04 0.574322E-02 0.274680E-01 + atom # 17 + Hellmann-Feynman : -0.710119E-01 -0.260457E-01 -0.661599E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139771E-04 0.224494E-04 0.146501E-04 + Hartree pot. SCF incomplete : -0.614630E-06 0.762690E-06 0.472793E-07 + Pulay + GGA : 0.709319E-01 0.260010E-01 0.653154E-01 + Van der Waals : 0.372418E-04 0.116600E-04 0.445402E-04 + ---------------------------------------------------------------- + Total forces( 17) : -0.293942E-04 -0.975971E-05 -0.785267E-03 + atom # 18 + Hellmann-Feynman : -0.610279E-01 0.490256E-01 -0.184431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465661E-05 0.191916E-04 -0.145569E-02 + Hartree pot. SCF incomplete : -0.794078E-06 -0.115734E-05 -0.231587E-05 + Pulay + GGA : 0.588387E-01 -0.463671E-01 0.153327E+00 + Van der Waals : -0.153828E-06 0.428249E-05 -0.343203E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.219478E-02 0.268079E-02 -0.359943E-01 + atom # 19 + Hellmann-Feynman : -0.947313E-05 0.364806E-02 -0.670982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688082E-08 0.203812E-04 -0.253412E-03 + Hartree pot. SCF incomplete : 0.801317E-06 -0.785061E-07 0.188639E-05 + Pulay + GGA : 0.842518E-05 -0.255069E-02 0.647766E+00 + Van der Waals : -0.111137E-06 0.381403E-04 -0.307016E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.364654E-06 0.115582E-02 -0.237745E-01 + atom # 20 + Hellmann-Feynman : -0.608109E-01 -0.696159E-01 0.494519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.657784E-05 -0.338477E-05 0.116390E-03 + Hartree pot. SCF incomplete : -0.105962E-06 -0.712259E-06 -0.325596E-05 + Pulay + GGA : 0.607614E-01 0.696045E-01 -0.496934E+00 + Van der Waals : 0.777273E-04 0.487425E-04 -0.389952E-03 + ---------------------------------------------------------------- + Total forces( 20) : 0.347122E-04 0.332663E-04 -0.269168E-02 + atom # 21 + Hellmann-Feynman : -0.287653E-01 0.198190E-01 0.488910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462243E-05 -0.335305E-05 0.210321E-03 + Hartree pot. SCF incomplete : 0.678274E-06 0.283979E-06 -0.785289E-06 + Pulay + GGA : 0.287623E-01 -0.197644E-01 -0.490587E+00 + Van der Waals : 0.380317E-04 -0.395606E-04 -0.181396E-03 + ---------------------------------------------------------------- + Total forces( 21) : 0.311052E-04 0.119025E-04 -0.164977E-02 + atom # 22 + Hellmann-Feynman : -0.313102E-06 -0.454019E-01 -0.507560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598983E-08 -0.975528E-05 -0.126762E-03 + Hartree pot. SCF incomplete : 0.281887E-06 -0.108614E-05 0.244634E-05 + Pulay + GGA : -0.243955E-06 0.454927E-01 0.504893E+00 + Van der Waals : 0.175055E-06 -0.668664E-05 0.467368E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.106104E-06 0.732594E-04 -0.232373E-02 + atom # 23 + Hellmann-Feynman : 0.904598E-01 0.127804E-01 0.797811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824083E-05 -0.327142E-04 0.357767E-03 + Hartree pot. SCF incomplete : 0.182936E-07 -0.572149E-06 0.541302E-05 + Pulay + GGA : -0.902877E-01 -0.143050E-01 -0.799289E+00 + Van der Waals : 0.754309E-04 -0.248016E-03 0.586613E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.255818E-03 -0.180597E-02 -0.528377E-03 + atom # 24 + Hellmann-Feynman : 0.433934E-01 -0.442943E-01 -0.496832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279836E-04 -0.710028E-05 -0.225846E-03 + Hartree pot. SCF incomplete : -0.832418E-06 -0.263217E-05 0.507445E-05 + Pulay + GGA : -0.432268E-01 0.440947E-01 0.493983E+00 + Van der Waals : 0.104473E-04 -0.111765E-04 0.296786E-03 + ---------------------------------------------------------------- + Total forces( 24) : 0.204124E-03 -0.220559E-03 -0.277223E-02 + atom # 25 + Hellmann-Feynman : 0.783873E-05 -0.718991E-01 0.752161E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124937E-08 -0.271764E-04 -0.157662E-03 + Hartree pot. SCF incomplete : 0.378437E-06 -0.230420E-05 -0.167439E-05 + Pulay + GGA : -0.930947E-05 0.709405E-01 -0.766293E-01 + Van der Waals : -0.632511E-06 -0.112617E-04 0.298049E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.172606E-05 -0.999284E-03 -0.127448E-02 + atom # 26 + Hellmann-Feynman : 0.181582E+00 -0.383103E+00 -0.145467E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184637E-02 -0.610170E-03 0.456580E-02 + Hartree pot. SCF incomplete : -0.493027E-06 0.155024E-05 0.262039E-05 + Pulay + GGA : -0.187802E+00 0.391345E+00 0.146246E+02 + Van der Waals : 0.277487E-02 -0.658568E-02 -0.829558E-01 + ---------------------------------------------------------------- + Total forces( 26) : -0.159923E-02 0.104831E-02 -0.472477E-03 + atom # 27 + Hellmann-Feynman : -0.696081E-01 0.267277E+00 0.271164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105759E-03 0.143765E-03 0.206547E-02 + Hartree pot. SCF incomplete : 0.124346E-05 0.450982E-05 -0.330158E-05 + Pulay + GGA : 0.692779E-01 -0.268471E+00 -0.274589E+00 + Van der Waals : 0.278683E-03 -0.545395E-03 0.299287E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.554664E-04 -0.159134E-02 0.162971E-02 + atom # 28 + Hellmann-Feynman : 0.645560E-04 -0.937844E+00 -0.120667E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156842E-05 0.170337E-03 -0.467761E-02 + Hartree pot. SCF incomplete : -0.157521E-05 -0.298541E-05 0.136694E-05 + Pulay + GGA : -0.354707E-04 0.939774E+00 0.126601E+01 + Van der Waals : -0.266660E-04 -0.139904E-02 -0.537531E-01 + ---------------------------------------------------------------- + Total forces( 28) : 0.241258E-05 0.698740E-03 0.911137E-03 + atom # 29 + Hellmann-Feynman : 0.794039E-02 0.208292E-01 0.192349E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214649E-03 -0.453318E-04 0.533290E-02 + Hartree pot. SCF incomplete : -0.709126E-07 -0.365015E-07 0.564955E-06 + Pulay + GGA : -0.806816E-02 -0.204961E-01 -0.193189E+01 + Van der Waals : 0.343160E-04 -0.356044E-04 0.586022E-01 + ---------------------------------------------------------------- + Total forces( 29) : 0.121124E-03 0.252130E-03 0.555348E-01 + atom # 30 + Hellmann-Feynman : -0.251135E-01 0.142046E+00 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504988E-04 -0.754732E-03 -0.198541E-02 + Hartree pot. SCF incomplete : -0.163450E-07 -0.207621E-05 0.204923E-05 + Pulay + GGA : 0.233463E-01 -0.136773E+00 -0.144460E+02 + Van der Waals : -0.468020E-04 0.916972E-04 0.884742E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.176353E-02 0.460741E-02 0.213170E-01 + atom # 31 + Hellmann-Feynman : 0.674052E-01 -0.208338E-01 -0.108394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945355E-05 0.639696E-05 0.361580E-04 + Hartree pot. SCF incomplete : -0.286394E-06 0.134083E-06 0.806486E-06 + Pulay + GGA : -0.673803E-01 0.208283E-01 0.107528E+00 + Van der Waals : -0.446989E-04 0.195333E-04 0.178935E-04 + ---------------------------------------------------------------- + Total forces( 31) : -0.106192E-04 0.205825E-04 -0.811177E-03 + atom # 32 + Hellmann-Feynman : -0.319140E-01 0.466914E-01 -0.206925E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272128E-04 0.131628E-04 -0.143932E-02 + Hartree pot. SCF incomplete : -0.616926E-06 -0.131606E-05 -0.211064E-05 + Pulay + GGA : 0.303381E-01 -0.456062E-01 0.177307E+00 + Van der Waals : 0.496666E-07 0.833863E-05 -0.344450E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.160365E-02 0.110540E-02 -0.345032E-01 + atom # 33 + Hellmann-Feynman : -0.825284E-02 0.748496E-01 -0.697166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131344E-05 -0.238713E-05 -0.237907E-03 + Hartree pot. SCF incomplete : 0.236894E-06 0.679904E-06 0.212228E-05 + Pulay + GGA : 0.930612E-02 -0.731832E-01 0.675149E+00 + Van der Waals : -0.481782E-05 -0.149376E-05 -0.286168E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.105001E-02 0.166311E-02 -0.225389E-01 + atom # 34 + Hellmann-Feynman : 0.348175E-01 0.159180E-01 0.531624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127795E-05 0.191397E-04 0.846983E-04 + Hartree pot. SCF incomplete : -0.772051E-05 0.305970E-05 0.758821E-05 + Pulay + GGA : -0.347672E-01 -0.159834E-01 -0.533985E+00 + Van der Waals : 0.101315E-03 -0.588741E-05 -0.413249E-03 + ---------------------------------------------------------------- + Total forces( 34) : 0.142648E-03 -0.490248E-04 -0.268169E-02 + atom # 35 + Hellmann-Feynman : 0.121061E-01 -0.936488E-02 0.444770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154630E-05 -0.172342E-04 0.177903E-03 + Hartree pot. SCF incomplete : 0.126968E-05 -0.754194E-06 -0.287096E-05 + Pulay + GGA : -0.122880E-01 0.943129E-02 -0.446325E+00 + Van der Waals : 0.683163E-04 0.347994E-04 -0.132128E-03 + ---------------------------------------------------------------- + Total forces( 35) : -0.113905E-03 0.832209E-04 -0.151150E-02 + atom # 36 + Hellmann-Feynman : -0.493817E-01 0.410608E-01 -0.459381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132171E-05 -0.476382E-05 -0.111330E-03 + Hartree pot. SCF incomplete : -0.476068E-06 -0.740074E-07 0.193589E-05 + Pulay + GGA : 0.493142E-01 -0.409353E-01 0.456714E+00 + Van der Waals : 0.637717E-04 -0.169421E-04 0.387358E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.554098E-05 0.103648E-03 -0.238842E-02 + atom # 37 + Hellmann-Feynman : 0.695404E-01 -0.110508E+00 0.607475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135926E-04 -0.708309E-05 0.257640E-03 + Hartree pot. SCF incomplete : 0.502435E-05 0.232121E-05 0.118634E-04 + Pulay + GGA : -0.692029E-01 0.110162E+00 -0.611740E+00 + Van der Waals : 0.135154E-04 0.134261E-03 0.274351E-03 + ---------------------------------------------------------------- + Total forces( 37) : 0.369675E-03 -0.216872E-03 -0.372169E-02 + atom # 38 + Hellmann-Feynman : -0.126368E-01 0.581636E-01 -0.480111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.448735E-05 -0.113381E-04 -0.217323E-03 + Hartree pot. SCF incomplete : -0.807425E-05 0.110398E-04 0.342822E-05 + Pulay + GGA : 0.125860E-01 -0.582712E-01 0.477206E+00 + Van der Waals : 0.192952E-03 -0.719716E-04 0.255136E-03 + ---------------------------------------------------------------- + Total forces( 38) : 0.138567E-03 -0.179832E-03 -0.286380E-02 + atom # 39 + Hellmann-Feynman : -0.103883E+00 0.470018E-01 0.123706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158981E-04 -0.116826E-05 -0.130288E-03 + Hartree pot. SCF incomplete : -0.425889E-05 -0.533056E-07 -0.223605E-05 + Pulay + GGA : 0.103875E+00 -0.477082E-01 -0.125846E+00 + Van der Waals : 0.190525E-03 -0.107531E-03 0.274848E-03 + ---------------------------------------------------------------- + Total forces( 39) : 0.162588E-03 -0.815171E-03 -0.199707E-02 + atom # 40 + Hellmann-Feynman : 0.158733E-01 -0.108558E+00 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105130E-03 0.470151E-04 0.627349E-02 + Hartree pot. SCF incomplete : 0.197371E-05 0.134385E-05 0.328603E-05 + Pulay + GGA : -0.159386E-01 0.108257E+00 0.143071E+02 + Van der Waals : -0.257418E-05 0.408963E-03 -0.884507E-01 + ---------------------------------------------------------------- + Total forces( 40) : -0.171123E-03 0.155817E-03 -0.263968E-02 + atom # 41 + Hellmann-Feynman : 0.869123E-01 -0.179561E+00 0.263529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161306E-04 -0.103593E-04 0.183473E-02 + Hartree pot. SCF incomplete : 0.606402E-05 0.102349E-04 -0.589864E-06 + Pulay + GGA : -0.868851E-01 0.179227E+00 -0.271763E+00 + Van der Waals : 0.520638E-04 0.223457E-03 0.244025E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.692674E-04 -0.110319E-03 -0.395871E-02 + atom # 42 + Hellmann-Feynman : 0.275104E-01 -0.977463E-01 -0.211402E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907409E-03 0.937223E-03 -0.693550E-02 + Hartree pot. SCF incomplete : 0.557374E-06 0.644813E-05 -0.993181E-05 + Pulay + GGA : -0.289916E-01 0.962183E-01 0.217634E+01 + Van der Waals : 0.710642E-04 0.130368E-03 -0.580205E-01 + ---------------------------------------------------------------- + Total forces( 42) : -0.502226E-03 -0.454033E-03 -0.263919E-02 + atom # 43 + Hellmann-Feynman : 0.218551E-01 -0.330343E-02 0.192357E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843937E-04 0.180232E-03 0.533280E-02 + Hartree pot. SCF incomplete : -0.138611E-05 -0.330623E-06 0.304172E-06 + Pulay + GGA : -0.216253E-01 0.302322E-02 -0.193197E+01 + Van der Waals : 0.254455E-04 -0.193382E-04 0.586033E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.338277E-03 -0.119649E-03 0.555425E-01 + atom # 44 + Hellmann-Feynman : 0.531358E-01 0.307894E-01 0.142816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204244E-03 -0.158724E-03 -0.299421E-02 + Hartree pot. SCF incomplete : -0.555436E-06 -0.408874E-06 -0.862185E-06 + Pulay + GGA : -0.513679E-01 -0.297691E-01 -0.143490E+02 + Van der Waals : -0.188852E-04 0.338135E-04 0.884371E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.154413E-02 0.894941E-03 0.180356E-01 + atom # 45 + Hellmann-Feynman : 0.156540E-01 0.688114E-01 -0.108357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981907E-05 0.622358E-05 0.361479E-04 + Hartree pot. SCF incomplete : 0.787204E-07 -0.711008E-06 0.199093E-05 + Pulay + GGA : -0.156471E-01 -0.687872E-01 0.107491E+00 + Van der Waals : -0.464653E-05 -0.476513E-04 0.183125E-04 + ---------------------------------------------------------------- + Total forces( 45) : 0.122421E-04 -0.178991E-04 -0.809736E-03 + atom # 46 + Hellmann-Feynman : -0.324284E-01 -0.187250E-01 -0.191066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116763E-06 -0.288545E-07 -0.142119E-02 + Hartree pot. SCF incomplete : 0.259827E-06 0.378382E-06 -0.331851E-05 + Pulay + GGA : 0.301388E-01 0.173595E-01 0.164098E+00 + Van der Waals : 0.373384E-05 0.279829E-05 -0.345884E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.228553E-02 -0.136240E-02 -0.318514E-01 + atom # 47 + Hellmann-Feynman : 0.176894E-01 0.101697E-01 -0.788270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.538452E-05 -0.294502E-05 -0.220872E-03 + Hartree pot. SCF incomplete : -0.543225E-06 -0.434515E-06 0.145877E-05 + Pulay + GGA : -0.164120E-01 -0.946440E-02 0.765122E+00 + Van der Waals : -0.123579E-04 -0.780807E-05 -0.258826E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.125918E-02 0.694131E-03 -0.236258E-01 + atom # 48 + Hellmann-Feynman : 0.311310E-01 0.222211E-01 0.531608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154696E-04 -0.961618E-05 0.850868E-04 + Hartree pot. SCF incomplete : -0.100239E-05 -0.730690E-05 0.640950E-05 + Pulay + GGA : -0.311724E-01 -0.221334E-01 -0.533959E+00 + Van der Waals : 0.523450E-04 0.874439E-04 -0.420831E-03 + ---------------------------------------------------------------- + Total forces( 48) : 0.253208E-04 0.158230E-03 -0.268039E-02 + atom # 49 + Hellmann-Feynman : -0.262888E-01 -0.151646E-01 0.452433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703109E-05 -0.322166E-05 0.208107E-03 + Hartree pot. SCF incomplete : 0.374864E-08 0.820880E-06 -0.554311E-05 + Pulay + GGA : 0.260954E-01 0.150541E-01 -0.453908E+00 + Van der Waals : 0.115456E-03 0.656190E-04 -0.207213E-03 + ---------------------------------------------------------------- + Total forces( 49) : -0.848824E-04 -0.472207E-04 -0.147959E-02 + atom # 50 + Hellmann-Feynman : 0.103899E+00 0.600058E-01 -0.466879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.769691E-05 -0.389279E-05 -0.104194E-03 + Hartree pot. SCF incomplete : 0.513506E-06 -0.547976E-06 0.541323E-05 + Pulay + GGA : -0.103863E+00 -0.599820E-01 0.464261E+00 + Van der Waals : -0.199990E-04 -0.119899E-04 0.505355E-03 + ---------------------------------------------------------------- + Total forces( 50) : 0.793097E-05 0.731766E-05 -0.221120E-02 + atom # 51 + Hellmann-Feynman : -0.609763E-01 0.115459E+00 0.607575E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122697E-05 0.147330E-04 0.257400E-03 + Hartree pot. SCF incomplete : -0.590291E-06 -0.310383E-05 0.273807E-05 + Pulay + GGA : 0.608021E-01 -0.114940E+00 -0.611836E+00 + Van der Waals : 0.153284E-03 -0.763603E-04 0.279165E-03 + ---------------------------------------------------------------- + Total forces( 51) : -0.203384E-04 0.454460E-03 -0.372176E-02 + atom # 52 + Hellmann-Feynman : 0.404125E-01 0.234185E-01 -0.459883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179035E-04 0.963978E-05 -0.288362E-03 + Hartree pot. SCF incomplete : 0.167194E-05 0.422135E-06 0.331583E-05 + Pulay + GGA : -0.404549E-01 -0.234130E-01 0.456424E+00 + Van der Waals : 0.127018E-03 0.572775E-04 0.148422E-03 + ---------------------------------------------------------------- + Total forces( 52) : 0.104234E-03 0.727651E-04 -0.359539E-02 + atom # 53 + Hellmann-Feynman : 0.315266E-01 0.182572E-01 0.146695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509313E-05 0.188460E-05 -0.155530E-03 + Hartree pot. SCF incomplete : -0.779648E-05 -0.406325E-05 -0.111251E-04 + Pulay + GGA : -0.313790E-01 -0.181370E-01 -0.149925E+00 + Van der Waals : 0.689097E-04 0.245367E-04 -0.968358E-04 + ---------------------------------------------------------------- + Total forces( 53) : 0.213818E-03 0.142516E-03 -0.349384E-02 + atom # 54 + Hellmann-Feynman : -0.859696E-01 0.679470E-01 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423329E-04 -0.569385E-04 0.625653E-02 + Hartree pot. SCF incomplete : 0.164255E-05 0.182242E-05 0.343831E-05 + Pulay + GGA : 0.856522E-01 -0.678402E-01 0.143069E+02 + Van der Waals : 0.388127E-03 -0.240066E-03 -0.884627E-01 + ---------------------------------------------------------------- + Total forces( 54) : 0.300408E-04 -0.188330E-03 -0.264227E-02 + atom # 55 + Hellmann-Feynman : 0.226719E-01 0.129839E-01 0.184092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353933E-04 -0.222008E-04 0.200745E-02 + Hartree pot. SCF incomplete : 0.117819E-04 -0.119925E-05 0.206955E-05 + Pulay + GGA : -0.220946E-01 -0.126025E-01 -0.193278E+00 + Van der Waals : 0.842017E-04 0.342578E-04 0.288734E-02 + ---------------------------------------------------------------- + Total forces( 55) : 0.637881E-03 0.392297E-03 -0.428877E-02 + atom # 56 + Hellmann-Feynman : -0.389819E-01 -0.227247E-01 -0.176545E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.495398E-03 0.295299E-03 -0.656426E-02 + Hartree pot. SCF incomplete : 0.348707E-05 -0.377464E-05 -0.909179E-05 + Pulay + GGA : 0.386510E-01 0.225048E-01 0.182691E+01 + Van der Waals : 0.189444E-03 0.159627E-03 -0.582158E-01 + ---------------------------------------------------------------- + Total forces( 56) : 0.357388E-03 0.231270E-03 -0.333800E-02 + atom # 57 + Hellmann-Feynman : 0.443167E-01 -0.146242E+00 0.198090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101002E-03 0.259125E-03 0.488751E-02 + Hartree pot. SCF incomplete : -0.882841E-06 -0.827609E-07 -0.255421E-05 + Pulay + GGA : -0.420284E-01 0.140050E+00 -0.198998E+01 + Van der Waals : 0.261138E-04 -0.185836E-04 0.585266E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.221256E-02 -0.595072E-02 0.543360E-01 + atom # 58 + Hellmann-Feynman : 0.110426E+00 -0.925368E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593094E-03 0.359677E-03 -0.198551E-02 + Hartree pot. SCF incomplete : -0.168725E-06 0.130731E-05 0.283714E-05 + Pulay + GGA : -0.106747E+00 0.883696E-01 -0.144460E+02 + Van der Waals : 0.190512E-04 -0.185447E-04 0.884747E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.310422E-02 -0.382479E-02 0.213140E-01 + atom # 59 + Hellmann-Feynman : -0.581254E-01 -0.484802E-01 -0.661255E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259394E-04 0.211245E-05 0.147248E-04 + Hartree pot. SCF incomplete : 0.137947E-05 0.593157E-09 0.100845E-05 + Pulay + GGA : 0.580446E-01 0.484313E-01 0.652807E-01 + Van der Waals : 0.298186E-04 0.280127E-04 0.430572E-04 + ---------------------------------------------------------------- + Total forces( 59) : -0.237052E-04 -0.187427E-04 -0.785973E-03 + atom # 60 + Hellmann-Feynman : 0.243514E-01 -0.509469E-01 -0.207010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202715E-05 -0.303057E-04 -0.143922E-02 + Hartree pot. SCF incomplete : -0.113688E-05 -0.434526E-06 -0.177617E-05 + Pulay + GGA : -0.241676E-01 0.489779E-01 0.177391E+00 + Van der Waals : 0.704138E-05 -0.320940E-05 -0.344553E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.187658E-03 -0.200286E-02 -0.345062E-01 + atom # 61 + Hellmann-Feynman : 0.607044E-01 -0.445621E-01 -0.697224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149932E-05 0.269745E-05 -0.237671E-03 + Hartree pot. SCF incomplete : 0.666990E-07 0.271222E-06 0.879634E-06 + Pulay + GGA : -0.587065E-01 0.445944E-01 0.675206E+00 + Van der Waals : -0.403859E-05 -0.255946E-05 -0.285935E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.199239E-02 0.327410E-04 -0.225413E-01 + atom # 62 + Hellmann-Feynman : -0.907599E-01 -0.178334E-01 0.494516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441033E-06 0.864870E-05 0.117428E-03 + Hartree pot. SCF incomplete : -0.394189E-06 0.144258E-05 -0.440815E-05 + Pulay + GGA : 0.907145E-01 0.177985E-01 -0.496928E+00 + Van der Waals : 0.906450E-04 0.449990E-04 -0.397799E-03 + ---------------------------------------------------------------- + Total forces( 62) : 0.453282E-04 0.201505E-04 -0.269742E-02 + atom # 63 + Hellmann-Feynman : -0.211282E-02 0.152059E-01 0.444764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159129E-04 0.846762E-05 0.178322E-03 + Hartree pot. SCF incomplete : -0.183688E-05 0.343551E-06 -0.372301E-05 + Pulay + GGA : 0.207894E-02 -0.153937E-01 -0.446318E+00 + Van der Waals : 0.669545E-04 0.418739E-04 -0.133841E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.153232E-04 -0.137116E-03 -0.151320E-02 + atom # 64 + Hellmann-Feynman : 0.108782E-01 -0.632670E-01 -0.459410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462460E-05 0.151567E-05 -0.111161E-03 + Hartree pot. SCF incomplete : 0.876924E-07 -0.260186E-07 0.561709E-05 + Pulay + GGA : -0.108114E-01 0.631500E-01 0.456737E+00 + Van der Waals : 0.238515E-04 0.637251E-04 0.386870E-03 + ---------------------------------------------------------------- + Total forces( 64) : 0.861805E-04 -0.517889E-04 -0.239163E-02 + atom # 65 + Hellmann-Feynman : 0.563209E-01 0.718830E-01 0.797800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274330E-04 0.286105E-04 0.355828E-03 + Hartree pot. SCF incomplete : -0.599104E-05 0.314367E-05 0.240186E-05 + Pulay + GGA : -0.576164E-01 -0.709857E-01 -0.799266E+00 + Van der Waals : -0.131229E-03 0.209540E-03 0.573272E-03 + ---------------------------------------------------------------- + Total forces( 65) : -0.146010E-02 0.113862E-02 -0.534276E-03 + atom # 66 + Hellmann-Feynman : 0.439691E-01 -0.399673E-01 -0.480151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.693276E-05 0.106066E-04 -0.216516E-03 + Hartree pot. SCF incomplete : 0.751126E-05 -0.106672E-04 0.506909E-05 + Pulay + GGA : -0.441105E-01 0.399903E-01 0.477267E+00 + Van der Waals : 0.493394E-04 0.198782E-03 0.235385E-03 + ---------------------------------------------------------------- + Total forces( 66) : -0.915468E-04 0.221759E-03 -0.285952E-02 + atom # 67 + Hellmann-Feynman : -0.112122E-01 -0.113489E+00 0.123705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.996453E-05 -0.119855E-04 -0.131331E-03 + Hartree pot. SCF incomplete : 0.119530E-05 -0.137472E-05 -0.522142E-05 + Pulay + GGA : 0.105417E-01 0.113836E+00 -0.125839E+00 + Van der Waals : 0.354300E-04 0.234781E-03 0.266984E-03 + ---------------------------------------------------------------- + Total forces( 67) : -0.643819E-03 0.567917E-03 -0.200403E-02 + atom # 68 + Hellmann-Feynman : -0.241339E+00 0.348242E+00 -0.145458E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401199E-03 0.196495E-02 0.453870E-02 + Hartree pot. SCF incomplete : 0.371985E-05 -0.176684E-05 0.137938E-05 + Pulay + GGA : 0.245325E+00 -0.357619E+00 0.146238E+02 + Van der Waals : -0.429833E-02 0.556392E-02 -0.830102E-01 + ---------------------------------------------------------------- + Total forces( 68) : 0.919696E-04 -0.185015E-02 -0.448015E-03 + atom # 69 + Hellmann-Feynman : -0.112058E+00 0.165048E+00 0.263601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139889E-04 -0.112465E-04 0.183326E-02 + Hartree pot. SCF incomplete : -0.186531E-05 -0.249922E-06 0.196308E-05 + Pulay + GGA : 0.111739E+00 -0.164801E+00 -0.271862E+00 + Van der Waals : 0.255339E-03 -0.960673E-04 0.245185E-02 + ---------------------------------------------------------------- + Total forces( 69) : -0.798027E-04 0.139852E-03 -0.397389E-02 + atom # 70 + Hellmann-Feynman : -0.707645E-01 0.723651E-01 -0.211396E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124683E-02 0.344824E-03 -0.694925E-02 + Hartree pot. SCF incomplete : -0.473319E-05 -0.116542E-05 0.216063E-05 + Pulay + GGA : 0.687213E-01 -0.729483E-01 0.217625E+01 + Van der Waals : 0.140167E-03 0.596519E-04 -0.579862E-01 + ---------------------------------------------------------------- + Total forces( 70) : -0.660898E-03 -0.179929E-03 -0.264243E-02 + atom # 71 + Hellmann-Feynman : 0.108448E+00 -0.624402E-01 0.197222E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112126E-03 0.457269E-04 0.458048E-02 + Hartree pot. SCF incomplete : -0.678390E-06 0.302881E-06 -0.738706E-06 + Pulay + GGA : -0.105992E+00 0.610201E-01 -0.198312E+01 + Van der Waals : 0.145230E-04 -0.961768E-05 0.584504E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.235787E-02 -0.138369E-02 0.521303E-01 + atom # 72 + Hellmann-Feynman : 0.112574E+00 -0.649184E-01 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604287E-03 0.307971E-03 -0.964870E-03 + Hartree pot. SCF incomplete : -0.124512E-05 0.991897E-06 0.256963E-05 + Pulay + GGA : -0.107042E+00 0.617182E-01 -0.144768E+02 + Van der Waals : 0.227251E-04 -0.132012E-04 0.885385E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.494838E-02 -0.290440E-02 0.274669E-01 + atom # 73 + Hellmann-Feynman : 0.140697E+00 -0.812615E-01 -0.107444E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.333675E-04 -0.185477E-04 -0.228241E-04 + Hartree pot. SCF incomplete : 0.977974E-06 0.623102E-07 0.568463E-06 + Pulay + GGA : -0.140638E+00 0.812259E-01 0.976522E-02 + Van der Waals : -0.112180E-03 0.661017E-04 0.892223E-04 + ---------------------------------------------------------------- + Total forces( 73) : -0.180831E-04 0.120189E-04 -0.912245E-03 + atom # 74 + Hellmann-Feynman : 0.119634E-01 -0.773972E-01 -0.184358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144538E-04 -0.137956E-04 -0.145551E-02 + Hartree pot. SCF incomplete : -0.252946E-06 0.285647E-06 -0.239834E-05 + Pulay + GGA : -0.107189E-01 0.741074E-01 0.153257E+00 + Van der Waals : 0.408383E-05 -0.278011E-05 -0.343246E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.126282E-02 -0.330610E-02 -0.359923E-01 + atom # 75 + Hellmann-Feynman : 0.311694E-02 -0.186480E-02 -0.670990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173674E-04 -0.988255E-05 -0.253119E-03 + Hartree pot. SCF incomplete : -0.100325E-06 0.920111E-08 0.179618E-05 + Pulay + GGA : -0.213855E-02 0.126894E-02 0.647774E+00 + Van der Waals : 0.328324E-04 -0.192896E-04 -0.306990E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.102850E-02 -0.625028E-03 -0.237738E-01 + atom # 76 + Hellmann-Feynman : 0.838983E-02 -0.484124E-02 0.534572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940482E-05 -0.470535E-05 0.121708E-03 + Hartree pot. SCF incomplete : 0.103927E-05 0.117974E-05 -0.379549E-05 + Pulay + GGA : -0.838696E-02 0.483966E-02 -0.537281E+00 + Van der Waals : -0.267006E-04 0.248141E-04 -0.372515E-03 + ---------------------------------------------------------------- + Total forces( 76) : -0.133875E-04 0.197039E-04 -0.296375E-02 + atom # 77 + Hellmann-Feynman : 0.284495E-02 -0.348185E-01 0.488885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.538624E-05 -0.124468E-05 0.210687E-03 + Hartree pot. SCF incomplete : 0.476978E-06 -0.400077E-06 -0.669339E-06 + Pulay + GGA : -0.280194E-02 0.347909E-01 -0.490561E+00 + Van der Waals : -0.137667E-04 0.540048E-04 -0.184722E-03 + ---------------------------------------------------------------- + Total forces( 77) : 0.243341E-04 0.247592E-04 -0.165027E-02 + atom # 78 + Hellmann-Feynman : -0.393743E-01 0.227673E-01 -0.507604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.821096E-05 0.516720E-05 -0.126299E-03 + Hartree pot. SCF incomplete : -0.548648E-06 0.834865E-06 0.598826E-05 + Pulay + GGA : 0.394478E-01 -0.228098E-01 0.504933E+00 + Van der Waals : -0.477413E-05 0.544366E-05 0.464076E-03 + ---------------------------------------------------------------- + Total forces( 78) : 0.600229E-04 -0.310385E-04 -0.232660E-02 + atom # 79 + Hellmann-Feynman : 0.177593E+00 -0.102649E+00 0.690151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142709E-04 0.123112E-04 0.359603E-03 + Hartree pot. SCF incomplete : 0.926473E-06 0.897096E-07 0.182165E-05 + Pulay + GGA : -0.178647E+00 0.103215E+00 -0.689128E+00 + Van der Waals : -0.216477E-03 0.177451E-03 0.398011E-03 + ---------------------------------------------------------------- + Total forces( 79) : -0.128367E-02 0.755404E-03 0.178272E-02 + atom # 80 + Hellmann-Feynman : -0.166490E-01 0.597807E-01 -0.496909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828220E-05 0.293914E-04 -0.224830E-03 + Hartree pot. SCF incomplete : -0.968827E-06 0.212653E-05 0.654301E-05 + Pulay + GGA : 0.165415E-01 -0.595450E-01 0.494079E+00 + Van der Waals : 0.748162E-05 0.367259E-04 0.283038E-03 + ---------------------------------------------------------------- + Total forces( 80) : -0.927254E-04 0.303980E-03 -0.276473E-02 + atom # 81 + Hellmann-Feynman : -0.622654E-01 0.359748E-01 0.751242E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235889E-04 0.145871E-04 -0.156170E-03 + Hartree pot. SCF incomplete : -0.142857E-05 0.897614E-06 0.726258E-06 + Pulay + GGA : 0.613940E-01 -0.355048E-01 -0.765503E-01 + Van der Waals : 0.156582E-04 0.331046E-04 0.294052E-03 + ---------------------------------------------------------------- + Total forces( 81) : -0.880769E-03 0.518584E-03 -0.128740E-02 + atom # 82 + Hellmann-Feynman : -0.455826E+01 0.263174E+01 -0.519900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100865E-01 -0.578928E-02 0.166823E-01 + Hartree pot. SCF incomplete : -0.394422E-05 0.301776E-05 -0.176585E-05 + Pulay + GGA : 0.453493E+01 -0.261829E+01 0.529459E+01 + Van der Waals : -0.179056E-03 0.107355E-03 -0.864101E-01 + ---------------------------------------------------------------- + Total forces( 82) : -0.134221E-01 0.776698E-02 0.258621E-01 + atom # 83 + Hellmann-Feynman : 0.197149E+00 -0.194006E+00 0.270927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175580E-03 0.267240E-04 0.205905E-02 + Hartree pot. SCF incomplete : 0.128825E-05 0.917928E-06 -0.181193E-05 + Pulay + GGA : -0.198409E+00 0.194303E+00 -0.274340E+00 + Van der Waals : -0.304047E-03 0.532453E-03 0.299161E-02 + ---------------------------------------------------------------- + Total forces( 83) : -0.138674E-02 0.857976E-03 0.163548E-02 + atom # 84 + Hellmann-Feynman : -0.811840E+00 0.468520E+00 -0.120632E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141918E-03 -0.589773E-04 -0.468072E-02 + Hartree pot. SCF incomplete : -0.341558E-05 0.236499E-05 0.174438E-05 + Pulay + GGA : 0.813504E+00 -0.469522E+00 0.126563E+01 + Van der Waals : -0.122124E-02 0.741487E-03 -0.537241E-01 + ---------------------------------------------------------------- + Total forces( 84) : 0.581301E-03 -0.316328E-03 0.905232E-03 + atom # 85 + Hellmann-Feynman : 0.145629E+00 0.841858E-01 0.195901E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327726E-03 -0.208017E-03 0.485557E-02 + Hartree pot. SCF incomplete : 0.134084E-06 -0.281557E-06 -0.255187E-06 + Pulay + GGA : -0.139314E+00 -0.805432E-01 -0.197024E+01 + Van der Waals : 0.285692E-04 -0.295427E-04 0.584882E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.601599E-02 0.340480E-02 0.521159E-01 + atom # 86 + Hellmann-Feynman : 0.159268E+00 -0.238497E-01 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.716702E-03 -0.197142E-03 -0.120182E-02 + Hartree pot. SCF incomplete : -0.536706E-06 -0.198203E-06 0.296245E-05 + Pulay + GGA : -0.152254E+00 0.232702E-01 -0.145244E+02 + Van der Waals : 0.309009E-04 0.308581E-04 0.885173E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.632800E-02 -0.745957E-03 0.261440E-01 + atom # 87 + Hellmann-Feynman : -0.140209E-01 -0.808849E-02 -0.472832E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270081E-04 0.160505E-04 0.819723E-05 + Hartree pot. SCF incomplete : -0.475828E-07 0.114450E-05 0.404108E-06 + Pulay + GGA : 0.140754E-01 0.811979E-02 0.464605E-01 + Van der Waals : -0.315756E-04 -0.185257E-04 0.439617E-04 + ---------------------------------------------------------------- + Total forces( 87) : 0.498335E-04 0.299666E-04 -0.770143E-03 + atom # 88 + Hellmann-Feynman : 0.729447E-01 0.283048E-01 -0.184436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191016E-04 -0.576859E-05 -0.145567E-02 + Hartree pot. SCF incomplete : -0.603464E-06 -0.824785E-07 -0.329218E-05 + Pulay + GGA : -0.695127E-01 -0.278005E-01 0.153332E+00 + Van der Waals : 0.371131E-05 -0.291616E-05 -0.343159E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.345417E-02 0.495522E-03 -0.359942E-01 + atom # 89 + Hellmann-Feynman : 0.555745E-01 -0.150961E-01 -0.673629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245941E-04 0.114265E-04 -0.254600E-03 + Hartree pot. SCF incomplete : 0.750106E-06 -0.759468E-07 0.188893E-05 + Pulay + GGA : -0.536605E-01 0.144205E-01 0.653291E+00 + Van der Waals : -0.316227E-05 -0.760726E-05 -0.290954E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.193613E-02 -0.671915E-03 -0.208818E-01 + atom # 90 + Hellmann-Feynman : -0.827730E-01 -0.478267E-01 0.510436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.910349E-05 0.516169E-05 0.126482E-03 + Hartree pot. SCF incomplete : -0.128668E-05 -0.293952E-05 -0.348422E-05 + Pulay + GGA : 0.825861E-01 0.477261E-01 -0.512835E+00 + Van der Waals : 0.178211E-05 0.468585E-05 -0.426883E-03 + ---------------------------------------------------------------- + Total forces( 90) : -0.177323E-03 -0.936416E-04 -0.270270E-02 + atom # 91 + Hellmann-Feynman : 0.315451E-01 0.149497E-01 0.488908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.656644E-06 0.625355E-05 0.210553E-03 + Hartree pot. SCF incomplete : -0.168093E-06 -0.101290E-05 -0.235759E-05 + Pulay + GGA : -0.314977E-01 -0.149729E-01 -0.490582E+00 + Van der Waals : -0.531250E-04 -0.119928E-04 -0.182993E-03 + ---------------------------------------------------------------- + Total forces( 91) : -0.655635E-05 -0.299340E-04 -0.164900E-02 + atom # 92 + Hellmann-Feynman : -0.143857E-01 -0.716060E-01 -0.487799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818666E-05 0.110407E-04 -0.112011E-03 + Hartree pot. SCF incomplete : 0.383627E-06 -0.826327E-06 0.798639E-05 + Pulay + GGA : 0.144443E-01 0.715466E-01 0.485218E+00 + Van der Waals : -0.303691E-04 0.219572E-04 0.409417E-03 + ---------------------------------------------------------------- + Total forces( 92) : 0.204429E-04 -0.272113E-04 -0.227561E-02 + atom # 93 + Hellmann-Feynman : 0.430670E-01 0.247392E-01 0.817692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.563263E-05 -0.483136E-05 0.265887E-03 + Hartree pot. SCF incomplete : -0.849937E-06 -0.644305E-05 0.323850E-05 + Pulay + GGA : -0.435666E-01 -0.249905E-01 -0.818866E+00 + Van der Waals : -0.320743E-03 -0.180769E-03 0.487884E-03 + ---------------------------------------------------------------- + Total forces( 93) : -0.826836E-03 -0.443389E-03 -0.417212E-03 + atom # 94 + Hellmann-Feynman : -0.600880E-01 -0.154724E-01 -0.496855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195191E-04 -0.216097E-04 -0.225826E-03 + Hartree pot. SCF incomplete : -0.109353E-05 -0.983549E-07 0.279671E-05 + Pulay + GGA : 0.598171E-01 0.154423E-01 0.494005E+00 + Van der Waals : -0.880453E-05 0.232150E-05 0.301011E-03 + ---------------------------------------------------------------- + Total forces( 94) : -0.300274E-03 -0.494773E-04 -0.277171E-02 + atom # 95 + Hellmann-Feynman : -0.621548E-02 -0.335130E-01 0.157367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123508E-04 0.101433E-05 -0.176911E-03 + Hartree pot. SCF incomplete : 0.165393E-05 -0.182273E-05 0.138390E-05 + Pulay + GGA : 0.564153E-02 0.335516E-01 -0.159774E+00 + Van der Waals : -0.160849E-03 -0.109144E-03 0.234350E-03 + ---------------------------------------------------------------- + Total forces( 95) : -0.720797E-03 -0.713759E-04 -0.234771E-02 + atom # 96 + Hellmann-Feynman : -0.994820E+00 -0.573606E+00 -0.136837E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.506190E-02 -0.287189E-02 0.607703E-02 + Hartree pot. SCF incomplete : 0.374244E-06 0.134566E-05 0.160009E-05 + Pulay + GGA : 0.100991E+01 0.582251E+00 0.137557E+02 + Van der Waals : -0.985458E-02 -0.563273E-02 -0.792915E-01 + ---------------------------------------------------------------- + Total forces( 96) : 0.176419E-03 0.142570E-03 -0.117142E-02 + atom # 97 + Hellmann-Feynman : 0.266519E+00 -0.738023E-01 0.271177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.697252E-04 -0.162760E-03 0.205453E-02 + Hartree pot. SCF incomplete : -0.800702E-06 -0.170445E-05 -0.338006E-05 + Pulay + GGA : -0.267409E+00 0.746960E-01 -0.274565E+00 + Van der Waals : -0.606005E-03 0.650978E-04 0.298434E-02 + ---------------------------------------------------------------- + Total forces( 97) : -0.142713E-02 0.794249E-03 0.164783E-02 + atom # 98 + Hellmann-Feynman : -0.258319E+00 -0.302476E-01 -0.198638E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.401644E-03 -0.177725E-02 -0.850553E-02 + Hartree pot. SCF incomplete : -0.100879E-05 -0.145698E-05 0.373649E-05 + Pulay + GGA : 0.260480E+00 0.331431E-01 0.204867E+01 + Van der Waals : -0.354592E-03 -0.426895E-03 -0.572883E-01 + ---------------------------------------------------------------- + Total forces( 98) : 0.140369E-02 0.689902E-03 -0.350646E-02 + atom # 99 + Hellmann-Feynman : 0.104576E+00 0.111770E+00 0.198087E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190500E-03 -0.245411E-03 0.488739E-02 + Hartree pot. SCF incomplete : 0.768376E-06 -0.286058E-08 -0.185847E-05 + Pulay + GGA : -0.100362E+00 -0.106697E+00 -0.198995E+01 + Van der Waals : 0.413418E-04 -0.374010E-04 0.585256E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.406490E-02 0.479017E-02 0.543359E-01 + atom # 100 + Hellmann-Feynman : 0.589017E-01 0.150004E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493575E-03 -0.583023E-03 -0.120188E-02 + Hartree pot. SCF incomplete : -0.514853E-06 -0.290004E-06 0.166122E-05 + Pulay + GGA : -0.558968E-01 -0.143636E+00 -0.145243E+02 + Van der Waals : 0.431900E-05 0.751501E-04 0.885167E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.251511E-02 0.586039E-02 0.261379E-01 + atom # 101 + Hellmann-Feynman : 0.710111E-01 -0.260364E-01 -0.661515E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139640E-04 0.224561E-04 0.146560E-04 + Hartree pot. SCF incomplete : 0.800758E-06 -0.125829E-06 0.176447E-06 + Pulay + GGA : -0.709315E-01 0.259928E-01 0.653066E-01 + Van der Waals : -0.374653E-04 0.116376E-04 0.444961E-04 + ---------------------------------------------------------------- + Total forces( 101) : 0.289465E-04 -0.968498E-05 -0.785552E-03 + atom # 102 + Hellmann-Feynman : 0.609844E-01 0.490126E-01 -0.184413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465576E-05 0.191901E-04 -0.145569E-02 + Hartree pot. SCF incomplete : 0.374448E-06 -0.796007E-06 -0.265283E-05 + Pulay + GGA : -0.587967E-01 -0.463553E-01 0.153310E+00 + Van der Waals : -0.178621E-06 0.421254E-05 -0.343181E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.219258E-02 0.267993E-02 -0.359934E-01 + atom # 103 + Hellmann-Feynman : 0.147520E-01 0.556481E-01 -0.673650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221252E-04 0.157229E-04 -0.254621E-03 + Hartree pot. SCF incomplete : -0.210720E-06 0.688881E-06 0.204774E-05 + Pulay + GGA : -0.143523E-01 -0.537006E-01 0.653309E+00 + Van der Waals : -0.770807E-05 0.653117E-06 -0.291471E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.413932E-03 0.196456E-02 -0.208852E-01 + atom # 104 + Hellmann-Feynman : 0.608250E-01 -0.696122E-01 0.494518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657899E-05 -0.338472E-05 0.116383E-03 + Hartree pot. SCF incomplete : -0.124356E-06 -0.177044E-05 -0.271913E-05 + Pulay + GGA : -0.607759E-01 0.696025E-01 -0.496932E+00 + Van der Waals : -0.776149E-04 0.496650E-04 -0.391324E-03 + ---------------------------------------------------------------- + Total forces( 104) : -0.352689E-04 0.348185E-04 -0.269188E-02 + atom # 105 + Hellmann-Feynman : 0.287504E-01 0.198318E-01 0.488906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461477E-05 -0.334748E-05 0.210316E-03 + Hartree pot. SCF incomplete : 0.142901E-06 0.974203E-06 -0.609711E-06 + Pulay + GGA : -0.287480E-01 -0.197784E-01 -0.490584E+00 + Van der Waals : -0.384290E-04 -0.395430E-04 -0.181351E-03 + ---------------------------------------------------------------- + Total forces( 105) : -0.312969E-04 0.115517E-04 -0.164954E-02 + atom # 106 + Hellmann-Feynman : -0.692068E-01 0.233158E-01 -0.487725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552216E-05 -0.133296E-04 -0.111869E-03 + Hartree pot. SCF incomplete : -0.169474E-05 -0.289890E-06 0.384919E-05 + Pulay + GGA : 0.691855E-01 -0.232291E-01 0.485147E+00 + Van der Waals : 0.105450E-05 -0.363984E-04 0.412061E-03 + ---------------------------------------------------------------- + Total forces( 106) : -0.163870E-04 0.367145E-04 -0.227430E-02 + atom # 107 + Hellmann-Feynman : -0.904783E-01 0.127815E-01 0.797808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825126E-05 -0.327313E-04 0.357823E-03 + Hartree pot. SCF incomplete : -0.212562E-05 0.535666E-06 0.530415E-05 + Pulay + GGA : 0.903074E-01 -0.143075E-01 -0.799285E+00 + Van der Waals : -0.765722E-04 -0.247852E-03 0.586075E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.257825E-03 -0.180606E-02 -0.527390E-03 + atom # 108 + Hellmann-Feynman : -0.434077E-01 -0.442943E-01 -0.496822E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279759E-04 -0.709852E-05 -0.225819E-03 + Hartree pot. SCF incomplete : 0.538810E-06 -0.148082E-05 0.536944E-05 + Pulay + GGA : 0.432396E-01 0.440929E-01 0.493973E+00 + Van der Waals : -0.114820E-04 -0.110314E-04 0.296726E-03 + ---------------------------------------------------------------- + Total forces( 108) : -0.206952E-03 -0.221060E-03 -0.277307E-02 + atom # 109 + Hellmann-Feynman : -0.321448E-01 0.113505E-01 0.157431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964741E-05 0.746504E-05 -0.176101E-03 + Hartree pot. SCF incomplete : 0.131396E-05 -0.145544E-06 -0.338992E-05 + Pulay + GGA : 0.318614E-01 -0.118227E-01 -0.159832E+00 + Van der Waals : -0.167842E-03 -0.946312E-04 0.238754E-03 + ---------------------------------------------------------------- + Total forces( 109) : -0.440197E-03 -0.559444E-03 -0.234189E-02 + atom # 110 + Hellmann-Feynman : -0.181545E+00 -0.383366E+00 -0.145470E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184579E-02 -0.613494E-03 0.456804E-02 + Hartree pot. SCF incomplete : 0.131337E-05 0.183204E-05 0.340156E-05 + Pulay + GGA : 0.187678E+00 0.391727E+00 0.146248E+02 + Van der Waals : -0.268689E-02 -0.670056E-02 -0.828645E-01 + ---------------------------------------------------------------- + Total forces( 110) : 0.160131E-02 0.104878E-02 -0.474478E-03 + atom # 111 + Hellmann-Feynman : 0.695626E-01 0.267298E+00 0.271170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106098E-03 0.143620E-03 0.206565E-02 + Hartree pot. SCF incomplete : -0.867573E-06 0.741358E-06 -0.286000E-05 + Pulay + GGA : -0.692262E-01 -0.268486E+00 -0.274594E+00 + Van der Waals : -0.282805E-03 -0.546212E-03 0.299126E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.533619E-04 -0.159034E-02 0.162949E-02 + atom # 112 + Hellmann-Feynman : -0.155133E+00 -0.208865E+00 -0.198684E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175326E-02 0.552671E-03 -0.851134E-02 + Hartree pot. SCF incomplete : 0.308603E-07 -0.264394E-05 0.240242E-05 + Pulay + GGA : 0.158776E+00 0.209233E+00 0.204916E+01 + Van der Waals : -0.601202E-03 -0.283006E-04 -0.573057E-01 + ---------------------------------------------------------------- + Total forces( 112) : 0.128816E-02 0.889064E-03 -0.350226E-02 + atom # 113 + Hellmann-Feynman : -0.123419E-04 0.193373E+00 0.187525E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138843E-07 -0.294751E-03 0.539388E-02 + Hartree pot. SCF incomplete : 0.504035E-06 0.110898E-05 -0.112309E-05 + Pulay + GGA : 0.110636E-04 -0.186726E+00 -0.188509E+01 + Van der Waals : 0.387558E-04 -0.448812E-04 0.585913E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.379677E-04 0.630813E-02 0.541433E-01 + atom # 114 + Hellmann-Feynman : 0.251375E-01 0.142060E+00 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504848E-04 -0.754731E-03 -0.198561E-02 + Hartree pot. SCF incomplete : -0.371797E-06 -0.127945E-05 0.189879E-05 + Pulay + GGA : -0.233709E-01 -0.136788E+00 -0.144460E+02 + Van der Waals : -0.334200E-04 0.915282E-04 0.884728E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.168228E-02 0.460726E-02 0.213153E-01 + atom # 115 + Hellmann-Feynman : 0.315432E-05 0.276599E-01 -0.113938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.663519E-08 -0.150416E-04 0.248697E-04 + Hartree pot. SCF incomplete : -0.342040E-06 0.663750E-06 0.279608E-06 + Pulay + GGA : -0.293945E-05 -0.275579E-01 0.113043E+00 + Van der Waals : -0.249348E-07 -0.424282E-04 0.110486E-03 + ---------------------------------------------------------------- + Total forces( 115) : -0.145468E-06 0.452123E-04 -0.759476E-03 + atom # 116 + Hellmann-Feynman : -0.241447E-04 0.136316E+00 -0.209846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343371E-08 0.178731E-05 -0.145780E-02 + Hartree pot. SCF incomplete : -0.371639E-06 -0.516113E-06 -0.163165E-05 + Pulay + GGA : 0.232676E-04 -0.132181E+00 0.178843E+00 + Van der Waals : -0.231405E-06 0.105882E-04 -0.343418E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.147676E-05 0.414763E-02 -0.358971E-01 + atom # 117 + Hellmann-Feynman : 0.826926E-02 0.748700E-01 -0.697167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132013E-05 -0.238301E-05 -0.237904E-03 + Hartree pot. SCF incomplete : -0.343847E-06 -0.565395E-06 0.219233E-05 + Pulay + GGA : -0.932271E-02 -0.732016E-01 0.675149E+00 + Van der Waals : 0.452236E-05 -0.143329E-05 -0.286094E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.105059E-02 0.166396E-02 -0.225390E-01 + atom # 118 + Hellmann-Feynman : -0.872904E-05 0.761308E-01 0.560100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273242E-08 -0.111200E-04 0.101486E-03 + Hartree pot. SCF incomplete : 0.243598E-06 -0.188671E-05 0.586450E-06 + Pulay + GGA : 0.769963E-05 -0.761227E-01 -0.562527E+00 + Van der Waals : -0.163500E-07 0.291071E-04 -0.451898E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.804893E-06 0.241057E-04 -0.277638E-02 + atom # 119 + Hellmann-Feynman : -0.267040E-05 -0.444205E-02 0.448628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637761E-08 -0.357191E-05 0.209131E-03 + Hartree pot. SCF incomplete : 0.103566E-07 -0.578879E-06 -0.161111E-05 + Pulay + GGA : 0.314096E-05 0.447297E-02 -0.450230E+00 + Van der Waals : -0.164440E-06 -0.241793E-04 -0.248482E-03 + ---------------------------------------------------------------- + Total forces( 119) : 0.310102E-06 0.259069E-05 -0.164280E-02 + atom # 120 + Hellmann-Feynman : 0.493891E-01 0.410661E-01 -0.459388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132968E-05 -0.476408E-05 -0.111336E-03 + Hartree pot. SCF incomplete : 0.315027E-06 -0.880165E-06 0.272722E-05 + Pulay + GGA : -0.493225E-01 -0.409385E-01 0.456722E+00 + Van der Waals : -0.636561E-04 -0.169307E-04 0.387350E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.456536E-05 0.104999E-03 -0.238746E-02 + atom # 121 + Hellmann-Feynman : 0.472991E-05 -0.119755E+00 0.715354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135556E-07 -0.534665E-04 0.331077E-03 + Hartree pot. SCF incomplete : -0.546858E-06 0.760189E-05 0.261906E-04 + Pulay + GGA : -0.637425E-05 0.118201E+00 -0.717475E+00 + Van der Waals : -0.995671E-06 0.110555E-03 0.328756E-03 + ---------------------------------------------------------------- + Total forces( 121) : -0.317331E-05 -0.148908E-02 -0.143581E-02 + atom # 122 + Hellmann-Feynman : -0.879364E-05 0.183055E-01 -0.486373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603826E-08 -0.203262E-04 -0.228814E-03 + Hartree pot. SCF incomplete : 0.101484E-05 0.349931E-06 0.806607E-06 + Pulay + GGA : 0.660667E-05 -0.185431E-01 0.483789E+00 + Van der Waals : -0.502433E-06 -0.171096E-04 0.287424E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.166853E-05 -0.274633E-03 -0.252399E-02 + atom # 123 + Hellmann-Feynman : 0.103925E+00 0.470069E-01 0.123699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158695E-04 -0.117710E-05 -0.130289E-03 + Hartree pot. SCF incomplete : 0.209161E-05 -0.561398E-06 -0.247808E-05 + Pulay + GGA : -0.103917E+00 -0.477123E-01 -0.125838E+00 + Van der Waals : -0.190709E-03 -0.107733E-03 0.274646E-03 + ---------------------------------------------------------------- + Total forces( 123) : -0.164540E-03 -0.814857E-03 -0.199639E-02 + atom # 124 + Hellmann-Feynman : -0.369602E-04 -0.412310E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.621412E-06 0.775978E-04 0.669207E-02 + Hartree pot. SCF incomplete : -0.135450E-06 0.490422E-06 0.754718E-06 + Pulay + GGA : 0.219096E-04 0.404997E-01 0.142326E+02 + Van der Waals : 0.180700E-04 0.471347E-03 -0.883159E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.226259E-05 -0.181855E-03 -0.233610E-02 + atom # 125 + Hellmann-Feynman : 0.225462E-04 -0.117743E+00 0.368362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122545E-06 -0.140308E-03 0.207940E-02 + Hartree pot. SCF incomplete : -0.104001E-06 0.214460E-04 -0.323472E-05 + Pulay + GGA : -0.205846E-04 0.115972E+00 -0.373872E+00 + Van der Waals : -0.168892E-05 0.102291E-03 0.245900E-02 + ---------------------------------------------------------------- + Total forces( 125) : 0.461463E-07 -0.178782E-02 -0.974607E-03 + atom # 126 + Hellmann-Feynman : -0.273376E-01 -0.976795E-01 -0.211412E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.905872E-03 0.936875E-03 -0.693552E-02 + Hartree pot. SCF incomplete : -0.126482E-05 0.674140E-05 -0.983756E-05 + Pulay + GGA : 0.289100E-01 0.961492E-01 0.217646E+01 + Van der Waals : -0.156482E-03 0.131882E-03 -0.580304E-01 + ---------------------------------------------------------------- + Total forces( 126) : 0.508803E-03 -0.454853E-03 -0.263580E-02 + atom # 127 + Hellmann-Feynman : 0.205219E-01 0.119825E-01 0.193415E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400977E-05 -0.165359E-04 0.554329E-02 + Hartree pot. SCF incomplete : 0.155992E-05 0.213416E-05 0.123148E-05 + Pulay + GGA : -0.196861E-01 -0.115048E-01 -0.194087E+01 + Van der Waals : 0.194080E-04 -0.332492E-04 0.586349E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.860808E-03 0.430016E-03 0.574565E-01 + atom # 128 + Hellmann-Feynman : 0.116547E-04 0.232193E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673517E-09 -0.222131E-03 -0.346929E-02 + Hartree pot. SCF incomplete : -0.319615E-06 -0.123464E-05 -0.262577E-06 + Pulay + GGA : -0.112717E-04 -0.224943E+00 -0.142687E+02 + Van der Waals : -0.408997E-04 0.510063E-04 0.884206E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.408370E-04 0.707758E-02 0.153166E-01 + atom # 129 + Hellmann-Feynman : -0.179218E+00 -0.103453E+00 -0.112998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272732E-04 -0.150326E-04 0.380741E-04 + Hartree pot. SCF incomplete : 0.609601E-06 0.735760E-06 0.736990E-06 + Pulay + GGA : 0.179058E+00 0.103360E+00 0.111942E+00 + Van der Waals : 0.129474E-03 0.758528E-04 0.377865E-04 + ---------------------------------------------------------------- + Total forces( 129) : -0.566147E-04 -0.319381E-04 -0.979180E-03 + atom # 130 + Hellmann-Feynman : 0.474354E-01 0.575696E-01 -0.155498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387321E-05 0.633973E-05 -0.145277E-02 + Hartree pot. SCF incomplete : -0.556059E-06 0.126464E-06 -0.332681E-05 + Pulay + GGA : -0.451930E-01 -0.561287E-01 0.129361E+00 + Van der Waals : -0.314200E-06 -0.437655E-06 -0.345492E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.223768E-02 0.144693E-02 -0.310472E-01 + atom # 131 + Hellmann-Feynman : 0.108837E-04 -0.364667E-01 -0.756839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.535444E-08 0.216798E-05 -0.246186E-03 + Hartree pot. SCF incomplete : -0.189296E-06 -0.870278E-06 0.225893E-05 + Pulay + GGA : -0.951052E-05 0.367563E-01 0.736846E+00 + Van der Waals : -0.266230E-07 0.102384E-05 -0.270183E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.115193E-05 0.291955E-03 -0.205066E-01 + atom # 132 + Hellmann-Feynman : -0.840946E-01 -0.485412E-01 0.516755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705155E-05 -0.305699E-05 0.124096E-03 + Hartree pot. SCF incomplete : -0.255288E-05 -0.342132E-06 -0.189100E-06 + Pulay + GGA : 0.839812E-01 0.484786E-01 -0.519052E+00 + Van der Waals : 0.108761E-03 0.649961E-04 -0.323922E-03 + ---------------------------------------------------------------- + Total forces( 132) : -0.143015E-04 -0.976100E-06 -0.249711E-02 + atom # 133 + Hellmann-Feynman : 0.108489E-01 0.551696E-03 0.456072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.671695E-05 0.481978E-05 0.215639E-03 + Hartree pot. SCF incomplete : 0.117335E-05 -0.109010E-05 -0.209209E-05 + Pulay + GGA : -0.108134E-01 -0.437782E-03 -0.457699E+00 + Van der Waals : -0.148983E-04 -0.239154E-05 -0.218135E-03 + ---------------------------------------------------------------- + Total forces( 133) : 0.285785E-04 0.115252E-03 -0.163157E-02 + atom # 134 + Hellmann-Feynman : 0.770464E-05 -0.128559E+00 -0.435431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192963E-08 0.591642E-05 -0.958907E-04 + Hartree pot. SCF incomplete : -0.520138E-06 0.354288E-06 0.167704E-05 + Pulay + GGA : -0.733128E-05 0.128476E+00 0.432935E+00 + Van der Waals : 0.372039E-06 0.161678E-03 0.387056E-03 + ---------------------------------------------------------------- + Total forces( 134) : 0.223333E-06 0.851608E-04 -0.220283E-02 + atom # 135 + Hellmann-Feynman : -0.202132E-01 -0.116925E-01 0.672916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129597E-04 -0.565255E-05 0.322799E-03 + Hartree pot. SCF incomplete : 0.115321E-05 -0.736475E-05 0.165812E-04 + Pulay + GGA : 0.200522E-01 0.116243E-01 -0.675439E+00 + Van der Waals : 0.356799E-04 0.207265E-04 0.243954E-03 + ---------------------------------------------------------------- + Total forces( 135) : -0.137100E-03 -0.605239E-04 -0.193978E-02 + atom # 136 + Hellmann-Feynman : -0.763116E-01 0.536180E-01 -0.523331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634256E-05 0.135638E-04 -0.240792E-03 + Hartree pot. SCF incomplete : -0.129407E-04 -0.111806E-06 0.106536E-05 + Pulay + GGA : 0.763921E-01 -0.538221E-01 0.520500E+00 + Van der Waals : 0.150264E-03 -0.672471E-04 0.271940E-03 + ---------------------------------------------------------------- + Total forces( 136) : 0.224230E-03 -0.257949E-03 -0.279955E-02 + atom # 137 + Hellmann-Feynman : 0.220670E-04 -0.186930E+00 0.163910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350395E-08 -0.181887E-04 -0.135556E-03 + Hartree pot. SCF incomplete : -0.198049E-05 0.546460E-06 -0.113432E-05 + Pulay + GGA : -0.217800E-04 0.186343E+00 -0.165738E+00 + Van der Waals : -0.593777E-06 0.156277E-03 0.624431E-05 + ---------------------------------------------------------------- + Total forces( 137) : -0.228372E-05 -0.448189E-03 -0.195849E-02 + atom # 138 + Hellmann-Feynman : -0.135051E-01 -0.792626E-02 -0.143603E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.947149E-04 0.960757E-04 0.545352E-02 + Hartree pot. SCF incomplete : -0.197542E-05 -0.103389E-05 -0.345965E-06 + Pulay + GGA : 0.134638E-01 0.789499E-02 0.144406E+02 + Van der Waals : 0.107045E-03 0.475101E-04 -0.886494E-01 + ---------------------------------------------------------------- + Total forces( 138) : 0.158467E-03 0.111273E-03 -0.288854E-02 + atom # 139 + Hellmann-Feynman : 0.387011E-01 -0.100907E+00 0.245912E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499081E-04 -0.860924E-04 0.206540E-02 + Hartree pot. SCF incomplete : 0.848493E-05 0.278208E-06 -0.333957E-05 + Pulay + GGA : -0.385931E-01 0.100204E+00 -0.253367E+00 + Van der Waals : 0.466034E-04 0.877962E-04 0.278973E-02 + ---------------------------------------------------------------- + Total forces( 139) : 0.212967E-03 -0.700862E-03 -0.260268E-02 + atom # 140 + Hellmann-Feynman : 0.656542E-04 -0.647762E-01 -0.187231E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.661634E-06 -0.547138E-05 -0.642008E-02 + Hartree pot. SCF incomplete : 0.271679E-05 -0.617203E-05 -0.172638E-04 + Pulay + GGA : -0.237191E-04 0.641469E-01 0.193404E+01 + Van der Waals : -0.442120E-04 0.205164E-03 -0.580885E-01 + ---------------------------------------------------------------- + Total forces( 140) : 0.110146E-05 -0.435754E-03 -0.279678E-02 + atom # 141 + Hellmann-Feynman : 0.167299E+00 -0.964217E-01 0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239226E-03 0.119262E-03 0.539390E-02 + Hartree pot. SCF incomplete : 0.158483E-05 -0.108549E-05 -0.305627E-05 + Pulay + GGA : -0.161542E+00 0.930958E-01 -0.188510E+01 + Van der Waals : 0.195590E-04 -0.118485E-04 0.585912E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.553886E-02 -0.321958E-02 0.541452E-01 + atom # 142 + Hellmann-Feynman : 0.200846E+00 -0.115903E+00 0.141989E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157111E-03 0.495969E-04 -0.346940E-02 + Hartree pot. SCF incomplete : -0.129860E-05 0.965795E-06 0.178534E-05 + Pulay + GGA : -0.194574E+00 0.112273E+00 -0.142686E+02 + Van der Waals : -0.153626E-04 0.862519E-05 0.884213E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.609851E-02 -0.357007E-02 0.153097E-01 + atom # 143 + Hellmann-Feynman : 0.240102E-01 -0.138563E-01 -0.113951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138035E-04 0.879356E-05 0.247098E-04 + Hartree pot. SCF incomplete : 0.635376E-06 -0.808133E-06 0.833127E-06 + Pulay + GGA : -0.239213E-01 0.138058E-01 0.113056E+00 + Van der Waals : -0.375640E-04 0.220175E-04 0.110972E-03 + ---------------------------------------------------------------- + Total forces( 143) : 0.381928E-04 -0.205076E-04 -0.758308E-03 + atom # 144 + Hellmann-Feynman : 0.736074E-01 0.123323E-01 -0.155487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363201E-05 -0.657907E-05 -0.145275E-02 + Hartree pot. SCF incomplete : 0.290333E-06 -0.585319E-06 -0.172705E-05 + Pulay + GGA : -0.711994E-01 -0.111718E-01 0.129349E+00 + Van der Waals : -0.107718E-05 0.251582E-06 -0.345613E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.241083E-02 0.115351E-02 -0.310485E-01 + atom # 145 + Hellmann-Feynman : -0.316180E-01 0.182352E-01 -0.756866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173238E-05 -0.807306E-06 -0.246171E-03 + Hartree pot. SCF incomplete : -0.954631E-06 0.648733E-06 0.151914E-05 + Pulay + GGA : 0.318969E-01 -0.184269E-01 0.736874E+00 + Van der Waals : 0.668498E-07 -0.816987E-06 -0.269926E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.279764E-03 -0.192620E-03 -0.205058E-01 + atom # 146 + Hellmann-Feynman : 0.660073E-01 -0.380379E-01 0.560082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101342E-04 0.593778E-05 0.101597E-03 + Hartree pot. SCF incomplete : -0.383369E-06 0.558155E-06 -0.331302E-05 + Pulay + GGA : -0.660116E-01 0.380389E-01 -0.562498E+00 + Van der Waals : 0.325765E-04 -0.133959E-04 -0.454193E-03 + ---------------------------------------------------------------- + Total forces( 146) : 0.177471E-04 -0.588319E-05 -0.277245E-02 + atom # 147 + Hellmann-Feynman : 0.592800E-02 0.917896E-02 0.456097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.692961E-05 0.440873E-05 0.215587E-03 + Hartree pot. SCF incomplete : 0.550487E-06 0.115023E-05 -0.411637E-05 + Pulay + GGA : -0.581458E-02 -0.920381E-02 -0.457722E+00 + Van der Waals : -0.834773E-05 -0.105371E-04 -0.217579E-03 + ---------------------------------------------------------------- + Total forces( 147) : 0.112552E-03 -0.298325E-04 -0.163163E-02 + atom # 148 + Hellmann-Feynman : -0.111389E+00 0.643421E-01 -0.435454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477094E-05 -0.276608E-05 -0.958706E-04 + Hartree pot. SCF incomplete : 0.176056E-05 0.159470E-05 0.396561E-05 + Pulay + GGA : 0.111314E+00 -0.643023E-01 0.432950E+00 + Van der Waals : 0.139339E-03 -0.779532E-04 0.390175E-03 + ---------------------------------------------------------------- + Total forces( 148) : 0.710284E-04 -0.393500E-04 -0.220549E-02 + atom # 149 + Hellmann-Feynman : -0.103719E+00 0.598643E-01 0.715456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492885E-04 0.283160E-04 0.327891E-03 + Hartree pot. SCF incomplete : 0.296729E-05 0.642716E-06 0.337099E-05 + Pulay + GGA : 0.102338E+00 -0.590880E-01 -0.717546E+00 + Van der Waals : 0.123066E-03 -0.424504E-04 0.328859E-03 + ---------------------------------------------------------------- + Total forces( 149) : -0.130338E-02 0.762856E-03 -0.142968E-02 + atom # 150 + Hellmann-Feynman : 0.826878E-02 -0.927981E-01 -0.523385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143548E-04 -0.969403E-06 -0.241915E-03 + Hartree pot. SCF incomplete : -0.651111E-05 -0.917748E-05 0.444728E-05 + Pulay + GGA : -0.843178E-02 0.929865E-01 0.520550E+00 + Van der Waals : 0.324728E-04 0.162825E-03 0.269754E-03 + ---------------------------------------------------------------- + Total forces( 150) : -0.122689E-03 0.341070E-03 -0.280334E-02 + atom # 151 + Hellmann-Feynman : -0.161900E+00 0.935783E-01 0.163942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164896E-04 0.931541E-05 -0.136329E-03 + Hartree pot. SCF incomplete : -0.332227E-05 0.170494E-05 -0.310960E-05 + Pulay + GGA : 0.161376E+00 -0.932891E-01 -0.165781E+00 + Van der Waals : 0.144042E-03 -0.601490E-04 0.107283E-04 + ---------------------------------------------------------------- + Total forces( 151) : -0.400177E-03 0.240067E-03 -0.196858E-02 + atom # 152 + Hellmann-Feynman : -0.354394E-01 0.202809E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293997E-04 0.203911E-04 0.668766E-02 + Hartree pot. SCF incomplete : -0.798564E-06 0.930477E-06 0.468556E-05 + Pulay + GGA : 0.347897E-01 -0.199138E-01 0.142326E+02 + Van der Waals : 0.449618E-03 -0.260815E-03 -0.883563E-01 + ---------------------------------------------------------------- + Total forces( 152) : -0.171455E-03 0.127592E-03 -0.234289E-02 + atom # 153 + Hellmann-Feynman : -0.680297E-01 0.838960E-01 0.245988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511861E-04 0.876329E-04 0.206424E-02 + Hartree pot. SCF incomplete : 0.921863E-05 -0.104132E-04 -0.137555E-05 + Pulay + GGA : 0.674367E-01 -0.834029E-01 -0.253457E+00 + Van der Waals : 0.118549E-03 0.224935E-05 0.279992E-02 + ---------------------------------------------------------------- + Total forces( 153) : -0.516389E-03 0.572530E-03 -0.260636E-02 + atom # 154 + Hellmann-Feynman : -0.559296E-01 0.321486E-01 -0.187241E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161944E-04 0.261994E-04 -0.641981E-02 + Hartree pot. SCF incomplete : 0.182193E-05 -0.167232E-05 -0.184705E-05 + Pulay + GGA : 0.554381E-01 -0.318597E-01 0.193409E+01 + Van der Waals : 0.111661E-03 -0.642673E-04 -0.580822E-01 + ---------------------------------------------------------------- + Total forces( 154) : -0.394307E-03 0.249107E-03 -0.281685E-02 + atom # 155 + Hellmann-Feynman : 0.148956E+00 0.349391E-01 0.198082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291380E-03 -0.704986E-04 0.488764E-02 + Hartree pot. SCF incomplete : -0.353965E-06 0.517209E-06 -0.212982E-05 + Pulay + GGA : -0.142453E+00 -0.338301E-01 -0.198990E+01 + Van der Waals : 0.287378E-04 -0.150705E-04 0.585250E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.624010E-02 0.102397E-02 0.543337E-01 + atom # 156 + Hellmann-Feynman : 0.135512E+00 -0.491930E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643564E-03 0.272237E-03 -0.198581E-02 + Hartree pot. SCF incomplete : -0.227835E-05 -0.686328E-06 0.262323E-05 + Pulay + GGA : -0.130067E+00 0.480837E-01 -0.144460E+02 + Van der Waals : 0.254252E-04 -0.735915E-05 0.884746E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.482483E-02 -0.845101E-03 0.213157E-01 + atom # 157 + Hellmann-Feynman : 0.129222E-01 0.745501E-01 -0.660936E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118868E-04 -0.225624E-04 0.145718E-04 + Hartree pot. SCF incomplete : 0.208088E-06 -0.851137E-06 0.713890E-06 + Pulay + GGA : -0.129200E-01 -0.744567E-01 0.652476E-01 + Van der Waals : -0.887054E-05 -0.384255E-04 0.439138E-04 + ---------------------------------------------------------------- + Total forces( 157) : 0.542925E-05 0.315383E-04 -0.786748E-03 + atom # 158 + Hellmann-Feynman : 0.117985E+00 -0.681708E-01 -0.209846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164645E-05 -0.100977E-05 -0.145768E-02 + Hartree pot. SCF incomplete : -0.860569E-06 0.724346E-06 -0.175835E-05 + Pulay + GGA : -0.114366E+00 0.660378E-01 0.178844E+00 + Van der Waals : 0.829507E-05 -0.538985E-05 -0.343539E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.362770E-02 -0.213868E-02 -0.358966E-01 + atom # 159 + Hellmann-Feynman : 0.690162E-01 -0.303427E-01 -0.697153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279923E-05 0.314090E-06 -0.237805E-03 + Hartree pot. SCF incomplete : -0.282357E-06 -0.399958E-06 0.187485E-05 + Pulay + GGA : -0.680709E-01 0.285500E-01 0.675138E+00 + Van der Waals : 0.395107E-07 0.455125E-05 -0.285520E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.942272E-03 -0.178825E-02 -0.225365E-01 + atom # 160 + Hellmann-Feynman : -0.299171E-01 0.875303E-01 0.494546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.625334E-05 -0.429159E-05 0.116617E-03 + Hartree pot. SCF incomplete : -0.182284E-05 0.275872E-05 -0.494002E-05 + Pulay + GGA : 0.299255E-01 -0.874730E-01 -0.496965E+00 + Van der Waals : 0.875031E-05 -0.908305E-04 -0.386060E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.904793E-05 -0.349967E-04 -0.269308E-02 + atom # 161 + Hellmann-Feynman : -0.384445E-02 0.218721E-02 0.448607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345205E-05 0.249765E-05 0.208774E-03 + Hartree pot. SCF incomplete : -0.102840E-05 0.131930E-05 -0.378443E-05 + Pulay + GGA : 0.386939E-02 -0.220153E-02 -0.450203E+00 + Van der Waals : -0.188838E-04 0.119534E-04 -0.250619E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.157141E-05 0.144965E-05 -0.164129E-02 + atom # 162 + Hellmann-Feynman : 0.602857E-01 0.222457E-01 -0.459408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349755E-05 0.331364E-05 -0.111433E-03 + Hartree pot. SCF incomplete : 0.985600E-06 0.930221E-06 0.598526E-05 + Pulay + GGA : -0.601509E-01 -0.222443E-01 0.456735E+00 + Van der Waals : -0.415954E-04 -0.493070E-04 0.388138E-03 + ---------------------------------------------------------------- + Total forces( 162) : 0.906867E-04 -0.436289E-04 -0.239097E-02 + atom # 163 + Hellmann-Feynman : -0.340296E-01 -0.848611E-01 0.797903E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362497E-04 0.999129E-05 0.352977E-03 + Hartree pot. SCF incomplete : -0.472800E-05 0.344007E-05 0.483642E-06 + Pulay + GGA : 0.326055E-01 0.855027E-01 -0.799363E+00 + Van der Waals : -0.238554E-03 0.623174E-04 0.568969E-03 + ---------------------------------------------------------------- + Total forces( 163) : -0.170356E-02 0.717415E-03 -0.536925E-03 + atom # 164 + Hellmann-Feynman : 0.159054E-01 -0.915996E-02 -0.486397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176731E-04 0.102118E-04 -0.229131E-03 + Hartree pot. SCF incomplete : 0.167321E-05 0.564084E-06 0.489034E-05 + Pulay + GGA : -0.161311E-01 0.927488E-02 0.483807E+00 + Van der Waals : 0.317811E-06 0.250100E-04 0.289457E-03 + ---------------------------------------------------------------- + Total forces( 164) : -0.241442E-03 0.150701E-03 -0.252471E-02 + atom # 165 + Hellmann-Feynman : 0.928129E-01 0.664668E-01 0.123677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554505E-05 0.134674E-04 -0.132575E-03 + Hartree pot. SCF incomplete : 0.129526E-05 0.126552E-05 -0.319832E-05 + Pulay + GGA : -0.934449E-01 -0.660856E-01 -0.125824E+00 + Van der Waals : -0.175808E-03 -0.102855E-03 0.273413E-03 + ---------------------------------------------------------------- + Total forces( 165) : -0.800959E-03 0.293100E-03 -0.201017E-02 + atom # 166 + Hellmann-Feynman : -0.422489E+00 0.347583E-01 -0.145453E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144044E-02 -0.125692E-02 0.455738E-02 + Hartree pot. SCF incomplete : 0.345461E-05 -0.209269E-05 0.685692E-06 + Pulay + GGA : 0.432555E+00 -0.335262E-01 0.146234E+02 + Van der Waals : -0.696974E-02 0.931867E-03 -0.830082E-01 + ---------------------------------------------------------------- + Total forces( 166) : 0.165928E-02 0.904992E-03 -0.411426E-03 + atom # 167 + Hellmann-Feynman : -0.101995E+00 0.587472E-01 0.368496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121316E-03 0.699548E-04 0.207297E-02 + Hartree pot. SCF incomplete : -0.188371E-05 0.974432E-06 -0.148933E-05 + Pulay + GGA : 0.100412E+00 -0.578476E-01 -0.374006E+00 + Van der Waals : 0.136577E-03 -0.536668E-04 0.245706E-02 + ---------------------------------------------------------------- + Total forces( 167) : -0.156965E-02 0.916936E-03 -0.981423E-03 + atom # 168 + Hellmann-Feynman : -0.982084E-01 0.250059E-01 -0.211397E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345975E-03 -0.122369E-02 -0.693276E-02 + Hartree pot. SCF incomplete : -0.192714E-05 0.445060E-05 0.358946E-05 + Pulay + GGA : 0.976871E-01 -0.229459E-01 0.217626E+01 + Van der Waals : 0.132913E-04 -0.140239E-03 -0.579910E-01 + ---------------------------------------------------------------- + Total forces( 168) : -0.163949E-03 0.700457E-03 -0.263031E-02 + atom # 169 + Hellmann-Feynman : 0.830092E-01 -0.239666E-01 0.190941E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289453E-03 -0.267875E-03 0.524210E-02 + Hartree pot. SCF incomplete : 0.191824E-07 -0.170190E-05 -0.115322E-05 + Pulay + GGA : -0.792162E-01 0.239085E-01 -0.191966E+01 + Van der Waals : 0.311064E-04 -0.110124E-04 0.585723E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.353459E-02 -0.338694E-03 0.535682E-01 + atom # 170 + Hellmann-Feynman : 0.165387E+00 0.728565E-02 0.142318E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355818E-03 -0.767129E-04 -0.271775E-02 + Hartree pot. SCF incomplete : -0.727471E-06 0.110666E-05 0.219644E-05 + Pulay + GGA : -0.159894E+00 -0.643855E-02 -0.143026E+02 + Van der Waals : -0.502065E-05 0.160830E-04 0.884538E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.513117E-02 0.787578E-03 0.149133E-01 + atom # 171 + Hellmann-Feynman : 0.270472E-02 -0.703872E-01 -0.163270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335921E-07 0.136199E-04 0.170618E-04 + Hartree pot. SCF incomplete : 0.681199E-06 -0.547456E-06 0.140494E-05 + Pulay + GGA : -0.264694E-02 0.703582E-01 0.162316E+00 + Van der Waals : -0.207324E-04 -0.129149E-04 0.125319E-03 + ---------------------------------------------------------------- + Total forces( 171) : 0.377626E-04 -0.288480E-04 -0.810477E-03 + atom # 172 + Hellmann-Feynman : 0.563831E-01 0.434196E-02 -0.207009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251667E-04 0.168518E-04 -0.143928E-02 + Hartree pot. SCF incomplete : -0.147681E-06 0.112211E-05 -0.305180E-05 + Pulay + GGA : -0.546193E-01 -0.358276E-02 0.177391E+00 + Van der Waals : 0.702458E-05 -0.461561E-05 -0.344431E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.179592E-02 0.772559E-03 -0.345049E-01 + atom # 173 + Hellmann-Feynman : -0.813623E-03 -0.297458E-01 -0.665881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.413303E-05 -0.234161E-05 -0.251841E-03 + Hartree pot. SCF incomplete : -0.602725E-06 0.481289E-06 0.232115E-05 + Pulay + GGA : 0.751428E-03 0.286886E-01 0.648159E+00 + Van der Waals : -0.230835E-05 -0.243303E-04 -0.294984E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.609732E-04 -0.108340E-02 -0.182659E-01 + atom # 174 + Hellmann-Feynman : 0.719291E-02 -0.564173E-01 0.426968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.651897E-05 0.603992E-05 0.114237E-03 + Hartree pot. SCF incomplete : 0.778963E-06 -0.221314E-05 -0.395327E-05 + Pulay + GGA : -0.722263E-02 0.563861E-01 -0.429435E+00 + Van der Waals : -0.868445E-04 -0.337130E-04 -0.349246E-03 + ---------------------------------------------------------------- + Total forces( 174) : -0.122297E-03 -0.610380E-04 -0.270633E-02 + atom # 175 + Hellmann-Feynman : -0.141454E-01 -0.578244E-02 0.444765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144485E-04 0.105204E-04 0.178168E-03 + Hartree pot. SCF incomplete : -0.939484E-06 0.516235E-06 -0.262789E-05 + Pulay + GGA : 0.142932E-01 0.590679E-02 -0.446320E+00 + Van der Waals : -0.358789E-05 -0.765785E-04 -0.132210E-03 + ---------------------------------------------------------------- + Total forces( 175) : 0.128792E-03 0.588101E-04 -0.151196E-02 + atom # 176 + Hellmann-Feynman : -0.614203E-01 -0.333040E-01 -0.414658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328116E-05 -0.276450E-05 -0.116999E-03 + Hartree pot. SCF incomplete : 0.270139E-08 0.705679E-07 0.716491E-05 + Pulay + GGA : 0.614053E-01 0.333291E-01 0.412400E+00 + Van der Waals : 0.167494E-04 -0.251185E-04 0.383673E-03 + ---------------------------------------------------------------- + Total forces( 176) : -0.149064E-05 -0.272953E-05 -0.198490E-02 + atom # 177 + Hellmann-Feynman : -0.746365E-01 -0.145380E-01 0.765719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236823E-04 -0.104049E-04 0.224319E-03 + Hartree pot. SCF incomplete : 0.106936E-05 -0.179626E-05 0.738320E-06 + Pulay + GGA : 0.748576E-01 0.146591E-01 -0.770402E+00 + Van der Waals : -0.947501E-04 -0.924847E-04 0.240532E-03 + ---------------------------------------------------------------- + Total forces( 177) : 0.151130E-03 0.163589E-04 -0.421717E-02 + atom # 178 + Hellmann-Feynman : 0.567744E-01 -0.181256E-01 -0.480065E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112462E-04 -0.405088E-06 -0.217719E-03 + Hartree pot. SCF incomplete : 0.232302E-05 -0.142624E-05 0.526686E-05 + Pulay + GGA : -0.568414E-01 0.182512E-01 0.477148E+00 + Van der Waals : -0.155620E-03 -0.136072E-03 0.265420E-03 + ---------------------------------------------------------------- + Total forces( 178) : -0.231601E-03 -0.122276E-04 -0.286386E-02 + atom # 179 + Hellmann-Feynman : -0.288657E-01 -0.188186E-01 0.186529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820499E-05 -0.173462E-04 -0.181085E-03 + Hartree pot. SCF incomplete : 0.842783E-06 -0.203023E-05 -0.397136E-06 + Pulay + GGA : 0.288130E-01 0.187630E-01 -0.190109E+00 + Van der Waals : -0.143897E-04 -0.934221E-04 -0.379313E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.580909E-04 -0.168398E-03 -0.379942E-02 + atom # 180 + Hellmann-Feynman : -0.110799E+00 -0.544608E-01 -0.142711E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.846015E-04 -0.151999E-02 0.901046E-02 + Hartree pot. SCF incomplete : -0.270602E-05 0.118864E-05 0.613380E-06 + Pulay + GGA : 0.113190E+00 0.568855E-01 0.143469E+02 + Van der Waals : -0.527746E-03 -0.194492E-03 -0.877659E-01 + ---------------------------------------------------------------- + Total forces( 180) : 0.177595E-02 0.711431E-03 -0.296281E-02 + atom # 181 + Hellmann-Feynman : -0.198913E+00 0.145335E-01 0.263626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.850052E-06 0.200573E-04 0.183552E-02 + Hartree pot. SCF incomplete : 0.311088E-06 0.529460E-06 -0.875822E-07 + Pulay + GGA : 0.198594E+00 -0.143566E-01 -0.271856E+00 + Van der Waals : 0.175798E-03 -0.164947E-03 0.243228E-02 + ---------------------------------------------------------------- + Total forces( 181) : -0.141597E-03 0.324957E-04 -0.396145E-02 + atom # 182 + Hellmann-Feynman : 0.159019E-01 -0.165623E-01 -0.190211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.870062E-04 -0.779539E-03 -0.656637E-02 + Hartree pot. SCF incomplete : -0.192758E-05 0.107816E-05 0.159663E-05 + Pulay + GGA : -0.152776E-01 0.170405E-01 0.196239E+01 + Van der Waals : 0.992436E-04 -0.116865E-03 -0.583207E-01 + ---------------------------------------------------------------- + Total forces( 182) : 0.634632E-03 -0.417147E-03 -0.460055E-02 + atom # 183 + Hellmann-Feynman : 0.206353E-01 0.841031E-01 0.190943E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360574E-03 -0.144885E-03 0.524190E-02 + Hartree pot. SCF incomplete : -0.784412E-06 0.172574E-06 -0.389999E-06 + Pulay + GGA : -0.187870E-01 -0.807914E-01 -0.191967E+01 + Van der Waals : 0.461775E-04 -0.371447E-04 0.585737E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.153318E-02 0.312985E-02 0.535690E-01 + atom # 184 + Hellmann-Feynman : 0.877344E-01 0.507560E-01 0.144643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433772E-03 -0.291106E-03 -0.225792E-02 + Hartree pot. SCF incomplete : -0.536684E-07 0.248797E-06 0.236234E-05 + Pulay + GGA : -0.836321E-01 -0.483853E-01 -0.145251E+02 + Van der Waals : 0.459417E-05 0.443184E-04 0.884612E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.367310E-02 0.212414E-02 0.254480E-01 + atom # 185 + Hellmann-Feynman : -0.596281E-01 0.375258E-01 -0.163334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113768E-04 -0.594178E-05 0.171252E-04 + Hartree pot. SCF incomplete : -0.125236E-05 0.621354E-06 0.796541E-06 + Pulay + GGA : 0.596326E-01 -0.374609E-01 0.162381E+00 + Van der Waals : -0.214138E-04 -0.113057E-04 0.125243E-03 + ---------------------------------------------------------------- + Total forces( 185) : -0.678934E-05 0.482158E-04 -0.809669E-03 + atom # 186 + Hellmann-Feynman : 0.120134E-01 0.690069E-02 -0.158987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273041E-04 0.156361E-04 -0.144195E-02 + Hartree pot. SCF incomplete : -0.324165E-06 -0.149894E-06 -0.289200E-05 + Pulay + GGA : -0.115062E-01 -0.665210E-02 0.132375E+00 + Van der Waals : 0.504075E-05 0.266315E-05 -0.343959E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.539183E-03 0.266738E-03 -0.314960E-01 + atom # 187 + Hellmann-Feynman : -0.293449E-01 -0.169777E-01 -0.668974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849110E-05 -0.482022E-05 -0.256851E-03 + Hartree pot. SCF incomplete : 0.516461E-06 0.410194E-07 0.814802E-06 + Pulay + GGA : 0.288104E-01 0.166369E-01 0.647804E+00 + Van der Waals : 0.113713E-04 0.612707E-05 -0.300155E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.531107E-03 -0.339430E-03 -0.217266E-01 + atom # 188 + Hellmann-Feynman : -0.452668E-01 0.344409E-01 0.426963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249246E-05 -0.965984E-05 0.114477E-03 + Hartree pot. SCF incomplete : 0.567300E-06 0.243066E-05 -0.204702E-05 + Pulay + GGA : 0.452152E-01 -0.344406E-01 -0.429432E+00 + Van der Waals : -0.727697E-04 -0.593673E-04 -0.350521E-03 + ---------------------------------------------------------------- + Total forces( 188) : -0.121336E-03 -0.663258E-04 -0.270754E-02 + atom # 189 + Hellmann-Feynman : -0.317694E-01 -0.183753E-01 0.503980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121361E-04 -0.700154E-05 0.200714E-03 + Hartree pot. SCF incomplete : 0.139679E-06 0.177892E-06 -0.191121E-05 + Pulay + GGA : 0.318842E-01 0.184427E-01 -0.505497E+00 + Van der Waals : -0.579761E-04 -0.332643E-04 -0.232456E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.449063E-04 0.273760E-04 -0.155139E-02 + atom # 190 + Hellmann-Feynman : 0.995582E-02 0.570261E-02 -0.389307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148635E-04 -0.918668E-05 -0.106859E-03 + Hartree pot. SCF incomplete : 0.179248E-05 -0.459690E-06 0.415609E-05 + Pulay + GGA : -0.991498E-02 -0.567444E-02 0.386971E+00 + Van der Waals : -0.751427E-04 -0.437641E-04 0.347087E-03 + ---------------------------------------------------------------- + Total forces( 190) : -0.473788E-04 -0.252338E-04 -0.209144E-02 + atom # 191 + Hellmann-Feynman : -0.499733E-01 -0.573218E-01 0.765731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.235273E-05 0.251521E-04 0.225098E-03 + Hartree pot. SCF incomplete : 0.298982E-05 -0.673630E-06 0.702083E-06 + Pulay + GGA : 0.501571E-01 0.574831E-01 -0.770416E+00 + Van der Waals : -0.119211E-03 -0.273008E-04 0.245779E-03 + ---------------------------------------------------------------- + Total forces( 191) : 0.699325E-04 0.158393E-03 -0.421387E-02 + atom # 192 + Hellmann-Feynman : 0.144480E-01 0.830213E-02 -0.495993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117236E-04 0.512713E-05 -0.216107E-03 + Hartree pot. SCF incomplete : -0.159079E-06 0.381989E-06 0.619944E-05 + Pulay + GGA : -0.145746E-01 -0.835943E-02 0.492876E+00 + Van der Waals : -0.179769E-03 -0.108734E-03 0.296834E-03 + ---------------------------------------------------------------- + Total forces( 192) : -0.294823E-03 -0.160521E-03 -0.303038E-02 + atom # 193 + Hellmann-Feynman : -0.363485E-01 -0.209573E-01 0.106468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.528493E-06 -0.902018E-06 -0.218253E-03 + Hartree pot. SCF incomplete : -0.106469E-05 -0.676641E-08 -0.147236E-05 + Pulay + GGA : 0.362583E-01 0.209211E-01 -0.110130E+00 + Van der Waals : -0.163830E-04 -0.762645E-05 0.807257E-04 + ---------------------------------------------------------------- + Total forces( 193) : -0.107053E-03 -0.446731E-04 -0.380054E-02 + atom # 194 + Hellmann-Feynman : -0.102619E+00 -0.689410E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139526E-02 0.747680E-03 0.900725E-02 + Hartree pot. SCF incomplete : -0.304612E-06 -0.100531E-05 0.429880E-05 + Pulay + GGA : 0.105895E+00 0.698951E-01 0.143465E+02 + Van der Waals : -0.403306E-03 -0.473802E-03 -0.877250E-01 + ---------------------------------------------------------------- + Total forces( 194) : 0.147751E-02 0.122696E-02 -0.295723E-02 + atom # 195 + Hellmann-Feynman : -0.152068E+00 -0.879038E-01 0.213857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247177E-03 0.142345E-03 0.172751E-02 + Hartree pot. SCF incomplete : 0.321851E-06 -0.514866E-06 0.825633E-07 + Pulay + GGA : 0.152626E+00 0.882410E-01 -0.222604E+00 + Van der Waals : -0.182611E-04 0.607964E-06 0.252240E-02 + ---------------------------------------------------------------- + Total forces( 195) : 0.787074E-03 0.479613E-03 -0.449648E-02 + atom # 196 + Hellmann-Feynman : -0.430150E-01 -0.251975E-01 -0.184219E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109305E-02 -0.609449E-03 -0.741185E-02 + Hartree pot. SCF incomplete : 0.148966E-05 -0.778991E-06 0.199265E-05 + Pulay + GGA : 0.444734E-01 0.259940E-01 0.190370E+01 + Van der Waals : 0.148690E-03 0.129573E-03 -0.584281E-01 + ---------------------------------------------------------------- + Total forces( 196) : 0.515517E-03 0.315836E-03 -0.433472E-02 + atom # 197 + Hellmann-Feynman : -0.792922E-02 0.208181E-01 0.192348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214695E-03 -0.453371E-04 0.533293E-02 + Hartree pot. SCF incomplete : -0.373986E-06 0.116158E-05 0.438287E-06 + Pulay + GGA : 0.805765E-02 -0.204875E-01 -0.193188E+01 + Van der Waals : 0.441455E-04 -0.356159E-04 0.586046E-01 + ---------------------------------------------------------------- + Total forces( 197) : -0.424926E-04 0.250767E-03 0.555371E-01 + atom # 198 + Hellmann-Feynman : 0.889129E-01 0.139776E+00 0.142316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208888E-03 -0.331294E-03 -0.271797E-02 + Hartree pot. SCF incomplete : 0.101810E-06 -0.189519E-05 0.188830E-05 + Pulay + GGA : -0.854352E-01 -0.135438E+00 -0.143024E+02 + Van der Waals : -0.263059E-04 0.514877E-04 0.884517E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.324263E-02 0.405593E-02 0.149040E-01 + atom # 199 + Hellmann-Feynman : -0.674182E-01 -0.208272E-01 -0.108401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.944601E-05 0.639154E-05 0.361634E-04 + Hartree pot. SCF incomplete : 0.445674E-06 0.132631E-05 0.639159E-06 + Pulay + GGA : 0.673929E-01 0.208214E-01 0.107535E+00 + Van der Waals : 0.446147E-04 0.198391E-04 0.180149E-04 + ---------------------------------------------------------------- + Total forces( 199) : 0.102988E-04 0.217830E-04 -0.811292E-03 + atom # 200 + Hellmann-Feynman : 0.319188E-01 0.467358E-01 -0.206908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272060E-04 0.131640E-04 -0.143932E-02 + Hartree pot. SCF incomplete : 0.802272E-06 -0.151924E-05 -0.247526E-05 + Pulay + GGA : -0.303443E-01 -0.456482E-01 0.177292E+00 + Van der Waals : -0.312840E-06 0.830095E-05 -0.344398E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.160224E-02 0.110749E-02 -0.345019E-01 + atom # 201 + Hellmann-Feynman : -0.261279E-01 0.141284E-01 -0.665858E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123769E-06 0.477647E-05 -0.251639E-03 + Hartree pot. SCF incomplete : 0.811844E-07 -0.529002E-06 0.159889E-05 + Pulay + GGA : 0.252084E-01 -0.137015E-01 0.648137E+00 + Van der Waals : -0.227458E-04 0.108866E-04 -0.295214E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.942071E-03 0.442041E-03 -0.182653E-01 + atom # 202 + Hellmann-Feynman : -0.348021E-01 0.159180E-01 0.531632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125386E-05 0.191352E-04 0.846959E-04 + Hartree pot. SCF incomplete : 0.658022E-05 0.340822E-05 0.763553E-05 + Pulay + GGA : 0.347528E-01 -0.159831E-01 -0.533994E+00 + Van der Waals : -0.101613E-03 -0.591548E-05 -0.413195E-03 + ---------------------------------------------------------------- + Total forces( 202) : -0.143119E-03 -0.484762E-04 -0.268269E-02 + atom # 203 + Hellmann-Feynman : -0.120920E-01 -0.934580E-02 0.444771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155399E-05 -0.172237E-04 0.177916E-03 + Hartree pot. SCF incomplete : -0.108272E-05 -0.189612E-05 -0.216856E-05 + Pulay + GGA : 0.122732E-01 0.941354E-02 -0.446327E+00 + Van der Waals : -0.684271E-04 0.348346E-04 -0.132101E-03 + ---------------------------------------------------------------- + Total forces( 203) : 0.113214E-03 0.834529E-04 -0.151251E-02 + atom # 204 + Hellmann-Feynman : -0.595544E-01 -0.364712E-01 -0.414627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360747E-05 -0.208028E-05 -0.116758E-03 + Hartree pot. SCF incomplete : -0.341952E-06 0.952315E-06 0.557164E-05 + Pulay + GGA : 0.595653E-01 0.364519E-01 0.412371E+00 + Van der Waals : -0.140511E-04 0.243170E-04 0.383302E-03 + ---------------------------------------------------------------- + Total forces( 204) : -0.710639E-05 0.390922E-05 -0.198300E-02 + atom # 205 + Hellmann-Feynman : -0.695617E-01 -0.110531E+00 0.607483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135853E-04 -0.705291E-05 0.257688E-03 + Hartree pot. SCF incomplete : -0.527251E-05 0.799543E-05 0.150112E-04 + Pulay + GGA : 0.692224E-01 0.110176E+00 -0.611754E+00 + Van der Waals : -0.132510E-04 0.133376E-03 0.272872E-03 + ---------------------------------------------------------------- + Total forces( 205) : -0.371423E-03 -0.220591E-03 -0.372536E-02 + atom # 206 + Hellmann-Feynman : 0.126351E-01 0.581661E-01 -0.480105E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.450119E-05 -0.113443E-04 -0.217317E-03 + Hartree pot. SCF incomplete : 0.724717E-05 0.103556E-04 0.378716E-05 + Pulay + GGA : -0.125844E-01 -0.582720E-01 0.477201E+00 + Van der Waals : -0.192118E-03 -0.709243E-04 0.255126E-03 + ---------------------------------------------------------------- + Total forces( 206) : -0.138639E-03 -0.177799E-03 -0.286303E-02 + atom # 207 + Hellmann-Feynman : -0.308518E-01 -0.154536E-01 0.186556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105987E-04 0.135887E-04 -0.180132E-03 + Hartree pot. SCF incomplete : 0.124156E-05 0.423401E-05 -0.115342E-04 + Pulay + GGA : 0.307431E-01 0.154761E-01 -0.190132E+00 + Van der Waals : -0.696989E-04 0.228345E-04 -0.278120E-04 + ---------------------------------------------------------------- + Total forces( 207) : -0.187770E-03 0.631341E-04 -0.379536E-02 + atom # 208 + Hellmann-Feynman : -0.160617E-01 -0.108556E+00 -0.142276E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104226E-03 0.465957E-04 0.627274E-02 + Hartree pot. SCF incomplete : -0.508982E-06 -0.152102E-05 0.231266E-05 + Pulay + GGA : 0.160783E-01 0.108265E+00 0.143071E+02 + Van der Waals : 0.508516E-04 0.402128E-03 -0.884169E-01 + ---------------------------------------------------------------- + Total forces( 208) : 0.171246E-03 0.155574E-03 -0.264022E-02 + atom # 209 + Hellmann-Feynman : -0.868822E-01 -0.179499E+00 0.263444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159310E-04 -0.101637E-04 0.183463E-02 + Hartree pot. SCF incomplete : -0.680810E-05 0.116336E-04 0.491229E-06 + Pulay + GGA : 0.868615E-01 0.179158E+00 -0.271673E+00 + Van der Waals : -0.548227E-04 0.224010E-03 0.243512E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.664317E-04 -0.114990E-03 -0.395833E-02 + atom # 210 + Hellmann-Feynman : -0.630546E-02 0.217469E-01 -0.190194E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.737910E-03 0.335802E-03 -0.657241E-02 + Hartree pot. SCF incomplete : -0.164665E-05 0.742432E-06 -0.279751E-05 + Pulay + GGA : 0.707166E-02 -0.215005E-01 0.196227E+01 + Van der Waals : -0.916310E-04 0.209240E-03 -0.583551E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.649910E-04 0.792155E-03 -0.460209E-02 + atom # 211 + Hellmann-Feynman : -0.205347E-01 0.120179E-01 0.193415E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405612E-05 -0.164979E-04 0.554332E-02 + Hartree pot. SCF incomplete : 0.638895E-08 -0.294554E-06 0.269391E-05 + Pulay + GGA : 0.196969E-01 -0.115363E-01 -0.194087E+01 + Van der Waals : 0.585918E-04 -0.328934E-04 0.586364E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.783338E-03 0.431887E-03 0.574577E-01 + atom # 212 + Hellmann-Feynman : -0.531551E-01 0.307931E-01 0.142817E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204268E-03 -0.158746E-03 -0.299405E-02 + Hartree pot. SCF incomplete : 0.958779E-06 -0.331533E-06 -0.332127E-06 + Pulay + GGA : 0.513864E-01 -0.297728E-01 -0.143491E+02 + Van der Waals : -0.598769E-04 0.344501E-04 0.884347E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.162338E-02 0.895635E-03 0.180340E-01 + atom # 213 + Hellmann-Feynman : 0.179218E+00 -0.103481E+00 -0.113008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272828E-04 -0.150404E-04 0.380838E-04 + Hartree pot. SCF incomplete : 0.177657E-06 0.170482E-07 0.301153E-06 + Pulay + GGA : -0.179059E+00 0.103389E+00 0.111951E+00 + Van der Waals : -0.129435E-03 0.754924E-04 0.377392E-04 + ---------------------------------------------------------------- + Total forces( 213) : 0.570095E-04 -0.315824E-04 -0.980161E-03 + atom # 214 + Hellmann-Feynman : -0.474402E-01 0.575881E-01 -0.155492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.387055E-05 0.633584E-05 -0.145277E-02 + Hartree pot. SCF incomplete : 0.600144E-06 0.971729E-06 -0.382854E-05 + Pulay + GGA : 0.451958E-01 -0.561481E-01 0.129356E+00 + Van der Waals : -0.107845E-06 -0.417173E-06 -0.345455E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.224000E-02 0.144696E-02 -0.310470E-01 + atom # 215 + Hellmann-Feynman : -0.176833E-01 0.101766E-01 -0.788274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537619E-05 -0.294905E-05 -0.220873E-03 + Hartree pot. SCF incomplete : 0.288190E-06 -0.232658E-06 0.191694E-05 + Pulay + GGA : 0.164075E-01 -0.947116E-02 0.765127E+00 + Van der Waals : 0.120565E-04 -0.774265E-05 -0.258567E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.125802E-02 0.694546E-03 -0.236251E-01 + atom # 216 + Hellmann-Feynman : 0.841086E-01 -0.485471E-01 0.516761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.704015E-05 -0.307018E-05 0.124086E-03 + Hartree pot. SCF incomplete : 0.220019E-05 -0.118852E-05 0.251143E-05 + Pulay + GGA : -0.839955E-01 0.484852E-01 -0.519061E+00 + Van der Waals : -0.108689E-03 0.647847E-04 -0.324000E-03 + ---------------------------------------------------------------- + Total forces( 216) : 0.136336E-04 -0.138721E-05 -0.249753E-02 + atom # 217 + Hellmann-Feynman : -0.108317E-01 0.548350E-03 0.456088E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.671371E-05 0.481439E-05 0.215650E-03 + Hartree pot. SCF incomplete : -0.637609E-06 -0.295809E-06 -0.279295E-05 + Pulay + GGA : 0.107950E-01 -0.434205E-03 -0.457714E+00 + Van der Waals : 0.146750E-04 -0.215045E-05 -0.218148E-03 + ---------------------------------------------------------------- + Total forces( 217) : -0.294321E-04 0.116513E-03 -0.163150E-02 + atom # 218 + Hellmann-Feynman : -0.103899E+00 0.600150E-01 -0.466900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770411E-05 -0.388727E-05 -0.104210E-03 + Hartree pot. SCF incomplete : 0.684849E-06 -0.796499E-06 0.402557E-05 + Pulay + GGA : 0.103861E+00 -0.599914E-01 0.464285E+00 + Van der Waals : 0.200805E-04 -0.118326E-04 0.505402E-03 + ---------------------------------------------------------------- + Total forces( 218) : -0.958540E-05 0.704811E-05 -0.220977E-02 + atom # 219 + Hellmann-Feynman : 0.201673E-01 -0.117049E-01 0.672901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129348E-04 -0.566481E-05 0.322722E-03 + Hartree pot. SCF incomplete : 0.674185E-05 -0.286054E-05 0.292924E-04 + Pulay + GGA : -0.200176E-01 0.116322E-01 -0.675439E+00 + Van der Waals : -0.370067E-04 0.222534E-04 0.243180E-03 + ---------------------------------------------------------------- + Total forces( 219) : 0.132416E-03 -0.590241E-04 -0.194197E-02 + atom # 220 + Hellmann-Feynman : 0.763080E-01 0.536268E-01 -0.523320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.632913E-05 0.135568E-04 -0.240777E-03 + Hartree pot. SCF incomplete : 0.127736E-04 0.472585E-06 -0.100994E-05 + Pulay + GGA : -0.763893E-01 -0.538311E-01 0.520489E+00 + Van der Waals : -0.150167E-03 -0.673848E-04 0.271958E-03 + ---------------------------------------------------------------- + Total forces( 220) : -0.224967E-03 -0.257632E-03 -0.280099E-02 + atom # 221 + Hellmann-Feynman : -0.315306E-01 0.182567E-01 0.146642E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512071E-05 0.191409E-05 -0.155583E-03 + Hartree pot. SCF incomplete : 0.831292E-05 -0.319772E-05 -0.957623E-05 + Pulay + GGA : 0.313812E-01 -0.181394E-01 -0.149872E+00 + Van der Waals : -0.686073E-04 0.240861E-04 -0.986104E-04 + ---------------------------------------------------------------- + Total forces( 221) : -0.214795E-03 0.140172E-03 -0.349353E-02 + atom # 222 + Hellmann-Feynman : 0.133904E-01 -0.792818E-02 -0.143603E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957168E-04 0.958418E-04 0.545322E-02 + Hartree pot. SCF incomplete : 0.686010E-06 0.187495E-06 -0.436854E-05 + Pulay + GGA : -0.133798E-01 0.789433E-02 0.144406E+02 + Van der Waals : -0.706845E-04 0.486991E-04 -0.886340E-01 + ---------------------------------------------------------------- + Total forces( 222) : -0.155104E-03 0.110884E-03 -0.288665E-02 + atom # 223 + Hellmann-Feynman : -0.386798E-01 -0.100924E+00 0.245888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500544E-04 -0.860242E-04 0.206533E-02 + Hartree pot. SCF incomplete : -0.144622E-05 0.899613E-05 -0.312626E-05 + Pulay + GGA : 0.385616E-01 0.100211E+00 -0.253340E+00 + Van der Waals : -0.494483E-04 0.874312E-04 0.278899E-02 + ---------------------------------------------------------------- + Total forces( 223) : -0.219196E-03 -0.703217E-03 -0.260052E-02 + atom # 224 + Hellmann-Feynman : 0.391524E-01 -0.227571E-01 -0.176548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494056E-03 0.295547E-03 -0.656452E-02 + Hartree pot. SCF incomplete : -0.505772E-05 0.374636E-05 -0.192333E-04 + Pulay + GGA : -0.387293E-01 0.225297E-01 0.182697E+01 + Van der Waals : -0.275312E-03 0.158327E-03 -0.582347E-01 + ---------------------------------------------------------------- + Total forces( 224) : -0.351348E-03 0.230148E-03 -0.333465E-02 + atom # 225 + Hellmann-Feynman : 0.235629E-04 -0.235368E-01 0.193417E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104919E-07 -0.234220E-04 0.554355E-02 + Hartree pot. SCF incomplete : -0.993383E-06 -0.227761E-05 0.186758E-05 + Pulay + GGA : -0.212403E-04 0.225691E-01 -0.194089E+01 + Van der Waals : 0.393043E-04 -0.163480E-06 0.586350E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.406440E-04 -0.993475E-03 0.574588E-01 + atom # 226 + Hellmann-Feynman : -0.200795E+00 -0.115886E+00 0.141990E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157091E-03 0.495858E-04 -0.346943E-02 + Hartree pot. SCF incomplete : 0.164489E-07 0.852348E-06 -0.109364E-05 + Pulay + GGA : 0.194526E+00 0.112258E+00 -0.142686E+02 + Van der Waals : -0.647063E-04 0.962344E-05 0.884203E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.617636E-02 -0.356834E-02 0.153091E-01 + atom # 227 + Hellmann-Feynman : -0.266514E-04 0.206965E+00 -0.113010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389292E-08 0.320914E-04 0.383419E-04 + Hartree pot. SCF incomplete : 0.366541E-06 -0.136525E-05 -0.446528E-06 + Pulay + GGA : 0.267589E-04 -0.206778E+00 0.111953E+00 + Van der Waals : -0.288753E-06 -0.150528E-03 0.382716E-04 + ---------------------------------------------------------------- + Total forces( 227) : 0.181354E-06 0.669221E-04 -0.980741E-03 + atom # 228 + Hellmann-Feynman : 0.156718E-04 -0.213066E-04 -0.306167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.874951E-09 -0.267953E-07 -0.142389E-02 + Hartree pot. SCF incomplete : -0.238921E-06 0.826282E-07 -0.395440E-05 + Pulay + GGA : -0.148352E-04 -0.234448E-04 0.275616E+00 + Van der Waals : -0.175815E-06 0.158650E-06 -0.346340E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.421004E-06 -0.445369E-04 -0.354427E-01 + atom # 229 + Hellmann-Feynman : 0.316394E-01 0.182346E-01 -0.756866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173967E-05 -0.804784E-06 -0.246180E-03 + Hartree pot. SCF incomplete : 0.235684E-06 0.446763E-06 0.285492E-05 + Pulay + GGA : -0.319151E-01 -0.184265E-01 0.736875E+00 + Van der Waals : -0.265367E-06 -0.900564E-06 -0.269971E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.277442E-03 -0.193171E-03 -0.205044E-01 + atom # 230 + Hellmann-Feynman : -0.368549E-05 0.970741E-01 0.516833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.382632E-07 0.736524E-05 0.123147E-03 + Hartree pot. SCF incomplete : 0.518791E-06 0.138055E-05 -0.206248E-05 + Pulay + GGA : 0.444472E-05 -0.969377E-01 -0.519129E+00 + Van der Waals : -0.111384E-06 -0.121197E-03 -0.319794E-03 + ---------------------------------------------------------------- + Total forces( 230) : 0.112837E-05 0.239857E-04 -0.249497E-02 + atom # 231 + Hellmann-Feynman : 0.228198E-05 0.334091E-06 0.492239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.585041E-08 0.628634E-06 0.233615E-03 + Hartree pot. SCF incomplete : -0.458063E-06 0.583968E-06 -0.132163E-05 + Pulay + GGA : -0.159631E-05 -0.816761E-06 -0.494040E+00 + Van der Waals : -0.104518E-06 0.696955E-06 -0.229084E-03 + ---------------------------------------------------------------- + Total forces( 231) : 0.117231E-06 0.142689E-05 -0.179767E-02 + atom # 232 + Hellmann-Feynman : 0.111385E+00 0.643303E-01 -0.435457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475086E-05 -0.276914E-05 -0.958946E-04 + Hartree pot. SCF incomplete : -0.179157E-05 0.200631E-05 0.345195E-05 + Pulay + GGA : -0.111312E+00 -0.642902E-01 0.432955E+00 + Van der Waals : -0.139143E-03 -0.782084E-04 0.390201E-03 + ---------------------------------------------------------------- + Total forces( 232) : -0.724434E-04 -0.389588E-04 -0.220478E-02 + atom # 233 + Hellmann-Feynman : -0.328982E-04 0.233250E-01 0.672973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154543E-07 0.171641E-04 0.322256E-03 + Hartree pot. SCF incomplete : 0.723573E-05 0.166183E-05 0.174845E-04 + Pulay + GGA : 0.230115E-04 -0.231514E-01 -0.675495E+00 + Van der Waals : 0.609380E-06 -0.239377E-04 0.238066E-03 + ---------------------------------------------------------------- + Total forces( 233) : -0.205705E-05 0.168535E-03 -0.194468E-02 + atom # 234 + Hellmann-Feynman : -0.836666E-05 -0.163114E-04 -0.558571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.341567E-07 -0.239551E-06 -0.221120E-03 + Hartree pot. SCF incomplete : -0.312521E-06 0.972014E-06 0.530635E-06 + Pulay + GGA : 0.847482E-05 0.214904E-04 0.555750E+00 + Van der Waals : 0.158528E-06 0.649528E-05 0.311469E-03 + ---------------------------------------------------------------- + Total forces( 234) : -0.799912E-07 0.124067E-04 -0.273000E-02 + atom # 235 + Hellmann-Feynman : 0.161905E+00 0.935570E-01 0.163889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164590E-04 0.927464E-05 -0.136360E-03 + Hartree pot. SCF incomplete : 0.133590E-05 0.241117E-05 -0.753655E-06 + Pulay + GGA : -0.161382E+00 -0.932660E-01 -0.165734E+00 + Van der Waals : -0.143347E-03 -0.590376E-04 0.104858E-04 + ---------------------------------------------------------------- + Total forces( 235) : 0.397321E-03 0.243631E-03 -0.197141E-02 + atom # 236 + Hellmann-Feynman : -0.576694E-04 0.154662E-01 -0.143602E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.687658E-06 -0.693573E-04 0.545565E-02 + Hartree pot. SCF incomplete : 0.361842E-06 0.230155E-05 -0.588723E-06 + Pulay + GGA : 0.394548E-04 -0.154414E-01 0.144405E+02 + Van der Waals : 0.191532E-04 -0.112971E-03 -0.886511E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.612818E-06 -0.155220E-03 -0.289167E-02 + atom # 237 + Hellmann-Feynman : -0.820609E-05 -0.759847E-04 0.214497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136878E-06 0.226338E-05 0.193786E-02 + Hartree pot. SCF incomplete : 0.184013E-04 -0.101375E-04 -0.346494E-05 + Pulay + GGA : -0.120109E-04 0.979026E-04 -0.221554E+00 + Van der Waals : -0.212538E-05 0.100462E-04 0.297603E-02 + ---------------------------------------------------------------- + Total forces( 237) : -0.407796E-05 0.240901E-04 -0.214690E-02 + atom # 238 + Hellmann-Feynman : 0.560608E-01 0.321509E-01 -0.187237E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175066E-04 0.262296E-04 -0.641997E-02 + Hartree pot. SCF incomplete : 0.778884E-05 0.428588E-06 -0.172154E-04 + Pulay + GGA : -0.554881E-01 -0.318660E-01 0.193408E+01 + Van der Waals : -0.200814E-03 -0.640894E-04 -0.580924E-01 + ---------------------------------------------------------------- + Total forces( 238) : 0.397184E-03 0.247458E-03 -0.281580E-02 + atom # 239 + Hellmann-Feynman : 0.139320E-01 -0.170441E-01 0.192345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130392E-03 -0.191324E-03 0.533309E-02 + Hartree pot. SCF incomplete : -0.825846E-07 0.181799E-05 0.142013E-05 + Pulay + GGA : -0.135761E-01 0.169814E-01 -0.193185E+01 + Van der Waals : 0.306520E-04 -0.130269E-04 0.586024E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.256048E-03 -0.265267E-03 0.555349E-01 + atom # 240 + Hellmann-Feynman : -0.599971E-05 -0.612402E-01 0.142816E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333042E-08 0.194865E-03 -0.299399E-02 + Hartree pot. SCF incomplete : 0.445166E-06 0.510230E-06 -0.217667E-05 + Pulay + GGA : 0.561885E-05 0.591969E-01 -0.143490E+02 + Van der Waals : -0.388315E-04 -0.592025E-06 0.884369E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.387706E-04 -0.184856E-02 0.180330E-01 + atom # 241 + Hellmann-Feynman : -0.517618E-01 -0.479996E-01 -0.108394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327442E-07 -0.106044E-04 0.355537E-04 + Hartree pot. SCF incomplete : 0.227788E-07 0.350154E-06 -0.105658E-06 + Pulay + GGA : 0.517476E-01 0.479812E-01 0.107532E+00 + Van der Waals : 0.377896E-04 0.298386E-04 0.187713E-04 + ---------------------------------------------------------------- + Total forces( 241) : 0.236405E-04 0.118721E-05 -0.807799E-03 + atom # 242 + Hellmann-Feynman : 0.261041E-01 -0.698798E-01 -0.155413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.749468E-05 0.774012E-07 -0.145277E-02 + Hartree pot. SCF incomplete : 0.524611E-06 -0.886358E-07 -0.244047E-05 + Pulay + GGA : -0.259439E-01 0.671532E-01 0.129279E+00 + Van der Waals : -0.109829E-05 0.322263E-06 -0.345595E-02 + ---------------------------------------------------------------- + Total forces( 242) : 0.167130E-03 -0.272627E-02 -0.310455E-01 + atom # 243 + Hellmann-Feynman : 0.102768E-04 -0.203764E-01 -0.788253E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172108E-08 0.665871E-05 -0.221130E-03 + Hartree pot. SCF incomplete : 0.220642E-06 -0.172900E-07 0.279923E-05 + Pulay + GGA : -0.937892E-05 0.188743E-01 0.765107E+00 + Van der Waals : -0.871058E-07 0.147919E-04 -0.259364E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.103317E-05 -0.148065E-02 -0.236239E-01 + atom # 244 + Hellmann-Feynman : -0.365301E-02 -0.381144E-01 0.531660E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167802E-04 -0.950245E-05 0.835802E-04 + Hartree pot. SCF incomplete : 0.127351E-05 0.287928E-05 -0.366216E-05 + Pulay + GGA : 0.356919E-02 0.381198E-01 -0.534014E+00 + Van der Waals : -0.521883E-04 -0.870455E-04 -0.407287E-03 + ---------------------------------------------------------------- + Total forces( 244) : -0.117955E-03 -0.882358E-04 -0.268120E-02 + atom # 245 + Hellmann-Feynman : -0.501709E-02 -0.968312E-02 0.456082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351073E-06 -0.734731E-05 0.215246E-03 + Hartree pot. SCF incomplete : -0.122480E-05 -0.190268E-05 -0.165010E-05 + Pulay + GGA : 0.509713E-02 0.960094E-02 -0.457710E+00 + Van der Waals : 0.486383E-05 0.133011E-04 -0.216236E-03 + ---------------------------------------------------------------- + Total forces( 245) : 0.840258E-04 -0.781226E-04 -0.162986E-02 + atom # 246 + Hellmann-Feynman : 0.707195E-05 -0.120013E+00 -0.466904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.850853E-08 0.829172E-05 -0.105424E-03 + Hartree pot. SCF incomplete : 0.698608E-06 -0.102950E-05 0.716369E-05 + Pulay + GGA : -0.855422E-05 0.119977E+00 0.464282E+00 + Van der Waals : 0.227838E-06 0.242137E-04 0.508868E-03 + ---------------------------------------------------------------- + Total forces( 246) : -0.547316E-06 -0.420625E-05 -0.221187E-02 + atom # 247 + Hellmann-Feynman : -0.130565E+00 -0.492065E-02 0.607562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132285E-04 -0.654073E-05 0.256679E-03 + Hartree pot. SCF incomplete : -0.687423E-06 0.232659E-05 0.246262E-05 + Pulay + GGA : 0.130075E+00 0.483718E-02 -0.611808E+00 + Van der Waals : 0.117800E-03 -0.967706E-04 0.261409E-03 + ---------------------------------------------------------------- + Total forces( 247) : -0.385844E-03 -0.184455E-03 -0.372554E-02 + atom # 248 + Hellmann-Feynman : 0.845507E-01 0.393292E-01 -0.523372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808840E-05 -0.128846E-04 -0.242641E-03 + Hartree pot. SCF incomplete : -0.126755E-05 0.787353E-06 0.531210E-05 + Pulay + GGA : -0.847738E-01 -0.392800E-01 0.520521E+00 + Van der Waals : -0.127554E-03 -0.873732E-04 0.284053E-03 + ---------------------------------------------------------------- + Total forces( 248) : -0.343844E-03 -0.502732E-04 -0.280455E-02 + atom # 249 + Hellmann-Feynman : 0.925848E-06 -0.363950E-01 0.146619E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239470E-07 -0.593292E-05 -0.157004E-03 + Hartree pot. SCF incomplete : -0.501157E-07 0.480137E-05 -0.347719E-05 + Pulay + GGA : -0.644836E-06 0.362269E-01 -0.149869E+00 + Van der Waals : -0.170403E-06 -0.664395E-04 -0.896725E-04 + ---------------------------------------------------------------- + Total forces( 249) : 0.365460E-07 -0.235702E-03 -0.349990E-02 + atom # 250 + Hellmann-Feynman : -0.101882E+00 0.404049E-01 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.548171E-04 0.125763E-03 0.627094E-02 + Hartree pot. SCF incomplete : -0.156418E-06 -0.255405E-05 0.277644E-05 + Pulay + GGA : 0.101614E+00 -0.401983E-01 0.143070E+02 + Van der Waals : 0.412815E-03 -0.218908E-03 -0.884605E-01 + ---------------------------------------------------------------- + Total forces( 250) : 0.199910E-03 0.110865E-03 -0.264291E-02 + atom # 251 + Hellmann-Feynman : -0.106802E+00 0.169238E-01 0.245964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101973E-03 0.304191E-05 0.206412E-02 + Hartree pot. SCF incomplete : 0.129307E-04 -0.254982E-05 -0.318454E-05 + Pulay + GGA : 0.106099E+00 -0.166456E-01 -0.253417E+00 + Van der Waals : 0.566392E-04 -0.953130E-04 0.278710E-02 + ---------------------------------------------------------------- + Total forces( 251) : -0.736260E-03 0.183303E-03 -0.260509E-02 + atom # 252 + Hellmann-Feynman : 0.605342E-04 0.450900E-01 -0.176562E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911235E-06 -0.550948E-03 -0.656282E-02 + Hartree pot. SCF incomplete : 0.511662E-05 -0.107663E-05 -0.760909E-05 + Pulay + GGA : -0.217203E-04 -0.446739E-01 0.182706E+01 + Van der Waals : -0.429359E-04 -0.253776E-03 -0.582085E-01 + ---------------------------------------------------------------- + Total forces( 252) : 0.190586E-05 -0.389708E-03 -0.334177E-02 + atom # 253 + Hellmann-Feynman : 0.232255E-05 -0.606954E-01 0.200685E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.920602E-08 -0.171307E-03 0.540362E-02 + Hartree pot. SCF incomplete : -0.491128E-06 -0.126377E-05 -0.703963E-06 + Pulay + GGA : -0.242364E-05 0.582978E-01 -0.201236E+01 + Van der Waals : 0.401602E-04 -0.444688E-05 0.586185E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.395588E-04 -0.257455E-02 0.585080E-01 + atom # 254 + Hellmann-Feynman : -0.165361E+00 0.730797E-02 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355758E-03 -0.767346E-04 -0.271801E-02 + Hartree pot. SCF incomplete : 0.899159E-06 0.791019E-06 0.867395E-06 + Pulay + GGA : 0.159869E+00 -0.645981E-02 -0.143026E+02 + Van der Waals : -0.697522E-04 0.171765E-04 0.884543E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.520535E-02 0.789398E-03 0.149141E-01 + atom # 255 + Hellmann-Feynman : -0.102645E-04 -0.642788E-01 -0.151865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494651E-09 -0.538748E-05 0.314536E-04 + Hartree pot. SCF incomplete : -0.237053E-06 -0.102094E-05 -0.418026E-07 + Pulay + GGA : 0.101080E-04 0.643111E-01 0.150962E+00 + Van der Waals : -0.795810E-08 0.268216E-04 0.884811E-04 + ---------------------------------------------------------------- + Total forces( 255) : -0.400967E-06 0.527698E-04 -0.782615E-03 + atom # 256 + Hellmann-Feynman : -0.183334E-05 0.374170E-01 -0.191057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.464296E-08 -0.116463E-06 -0.142122E-02 + Hartree pot. SCF incomplete : 0.753905E-08 -0.114313E-07 -0.439133E-05 + Pulay + GGA : 0.145112E-05 -0.348177E-01 0.164092E+00 + Van der Waals : -0.903416E-08 -0.414232E-05 -0.345905E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.379070E-06 0.259504E-02 -0.318502E-01 + atom # 257 + Hellmann-Feynman : 0.831267E-03 -0.297434E-01 -0.665897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.413597E-05 -0.234933E-05 -0.251847E-03 + Hartree pot. SCF incomplete : 0.141093E-06 0.376107E-07 0.315358E-05 + Pulay + GGA : -0.768849E-03 0.286863E-01 0.648175E+00 + Van der Waals : 0.215826E-05 -0.243151E-04 -0.294984E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.605808E-04 -0.108373E-02 -0.182657E-01 + atom # 258 + Hellmann-Feynman : -0.142411E-05 -0.638096E-01 0.407609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.518864E-08 -0.147254E-04 0.498931E-04 + Hartree pot. SCF incomplete : 0.534663E-06 -0.264400E-05 -0.359114E-05 + Pulay + GGA : 0.100042E-05 0.638256E-01 -0.409949E+00 + Van der Waals : 0.732757E-06 -0.212146E-04 -0.320681E-03 + ---------------------------------------------------------------- + Total forces( 258) : 0.848921E-06 -0.226021E-04 -0.261439E-02 + atom # 259 + Hellmann-Feynman : 0.111705E-04 0.303182E-01 0.452469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.854314E-08 0.799006E-05 0.208391E-03 + Hartree pot. SCF incomplete : -0.245698E-06 0.946649E-06 -0.283931E-05 + Pulay + GGA : -0.111856E-04 -0.300950E-01 -0.453950E+00 + Van der Waals : -0.120942E-06 -0.131940E-03 -0.205037E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.390357E-06 0.100213E-03 -0.148126E-02 + atom # 260 + Hellmann-Feynman : 0.614088E-01 -0.333274E-01 -0.414663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328380E-05 -0.277121E-05 -0.116989E-03 + Hartree pot. SCF incomplete : 0.740481E-07 -0.217051E-06 0.830165E-05 + Pulay + GGA : -0.613938E-01 0.333525E-01 0.412403E+00 + Van der Waals : -0.164136E-04 -0.253229E-04 0.383644E-03 + ---------------------------------------------------------------- + Total forces( 260) : 0.193588E-05 -0.314669E-05 -0.198529E-02 + atom # 261 + Hellmann-Feynman : -0.584528E-05 0.150685E-03 0.582178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170708E-08 -0.607570E-05 0.363549E-03 + Hartree pot. SCF incomplete : -0.692272E-06 0.291791E-05 0.265815E-05 + Pulay + GGA : 0.593226E-05 -0.336385E-03 -0.586441E+00 + Van der Waals : -0.927565E-07 -0.921452E-04 0.232515E-03 + ---------------------------------------------------------------- + Total forces( 261) : -0.696341E-06 -0.281003E-03 -0.366483E-02 + atom # 262 + Hellmann-Feynman : 0.134558E-04 -0.466080E-01 -0.459833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598736E-08 -0.217999E-04 -0.288823E-03 + Hartree pot. SCF incomplete : 0.496113E-06 -0.101650E-05 0.336697E-05 + Pulay + GGA : -0.137915E-04 0.466630E-01 0.456364E+00 + Van der Waals : 0.830445E-06 -0.144229E-03 0.159098E-03 + ---------------------------------------------------------------- + Total forces( 262) : 0.984898E-06 -0.112086E-03 -0.359596E-02 + atom # 263 + Hellmann-Feynman : 0.288644E-01 -0.188214E-01 0.186548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819585E-05 -0.173408E-04 -0.181047E-03 + Hartree pot. SCF incomplete : -0.757044E-06 -0.179085E-05 -0.138353E-05 + Pulay + GGA : -0.288143E-01 0.187656E-01 -0.190127E+00 + Van der Waals : 0.141949E-04 -0.924816E-04 -0.394449E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.553474E-04 -0.167451E-03 -0.380106E-02 + atom # 264 + Hellmann-Feynman : -0.541422E-04 -0.131869E+00 -0.143054E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178316E-06 -0.241376E-03 0.596963E-02 + Hartree pot. SCF incomplete : 0.203178E-05 -0.125609E-05 0.126204E-05 + Pulay + GGA : -0.214032E-05 0.132193E+00 0.143851E+02 + Van der Waals : 0.524627E-04 -0.903096E-04 -0.885639E-01 + ---------------------------------------------------------------- + Total forces( 264) : -0.160974E-05 -0.902932E-05 -0.290781E-02 + atom # 265 + Hellmann-Feynman : -0.964136E-05 -0.261478E-01 0.184151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132756E-06 0.455941E-04 0.200852E-02 + Hartree pot. SCF incomplete : 0.731482E-05 -0.876984E-05 -0.105756E-05 + Pulay + GGA : 0.252757E-05 0.255053E-01 -0.193321E+00 + Van der Waals : -0.471595E-06 -0.109903E-03 0.288024E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.403327E-06 -0.715632E-03 -0.428213E-02 + atom # 266 + Hellmann-Feynman : -0.157531E-01 -0.165596E-01 -0.190208E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.888900E-04 -0.779609E-03 -0.656622E-02 + Hartree pot. SCF incomplete : 0.245736E-06 -0.195189E-05 -0.679113E-06 + Pulay + GGA : 0.152118E-01 0.170328E-01 0.196236E+01 + Van der Waals : -0.176117E-03 -0.108201E-03 -0.583178E-01 + ---------------------------------------------------------------- + Total forces( 266) : -0.628356E-03 -0.416535E-03 -0.460359E-02 + atom # 267 + Hellmann-Feynman : -0.674958E-02 -0.376627E-02 0.182335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145457E-03 -0.102656E-03 0.545917E-02 + Hartree pot. SCF incomplete : 0.753084E-06 0.138008E-05 -0.243225E-05 + Pulay + GGA : 0.769788E-02 0.431098E-02 -0.183266E+01 + Van der Waals : 0.424947E-04 -0.214271E-04 0.586166E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.846097E-03 0.422003E-03 0.547643E-01 + atom # 268 + Hellmann-Feynman : -0.997381E-06 -0.310803E-01 0.144418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.321937E-07 -0.283882E-03 -0.303051E-02 + Hartree pot. SCF incomplete : -0.104959E-06 -0.487657E-06 0.365900E-05 + Pulay + GGA : 0.745253E-06 0.307947E-01 -0.145030E+02 + Van der Waals : -0.358061E-04 0.324472E-04 0.884351E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.361954E-04 -0.537470E-03 0.242504E-01 + atom # 269 + Hellmann-Feynman : -0.118809E-02 -0.681011E-03 -0.124844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283530E-05 0.202548E-05 0.414530E-04 + Hartree pot. SCF incomplete : -0.473209E-06 0.551008E-06 0.194008E-05 + Pulay + GGA : 0.126173E-02 0.722566E-03 0.124164E+00 + Van der Waals : -0.190060E-04 -0.113257E-04 0.229354E-04 + ---------------------------------------------------------------- + Total forces( 269) : 0.569983E-04 0.328056E-04 -0.613199E-03 + atom # 270 + Hellmann-Feynman : 0.447532E-01 -0.328599E-01 -0.240179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110893E-04 -0.164022E-04 -0.142652E-02 + Hartree pot. SCF incomplete : 0.489213E-07 -0.779698E-06 -0.188811E-05 + Pulay + GGA : -0.423080E-01 0.316348E-01 0.210716E+00 + Van der Waals : -0.550871E-05 -0.677131E-05 -0.345691E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.242867E-02 -0.124914E-02 -0.343486E-01 + atom # 271 + Hellmann-Feynman : 0.222927E-05 -0.632079E-01 -0.642741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460590E-08 0.350526E-05 -0.262357E-03 + Hartree pot. SCF incomplete : -0.204556E-06 0.266913E-06 0.130376E-05 + Pulay + GGA : -0.257085E-05 0.620650E-01 0.625819E+00 + Van der Waals : -0.616349E-07 -0.101384E-04 -0.243936E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.612379E-06 -0.114924E-02 -0.174268E-01 + atom # 272 + Hellmann-Feynman : -0.830390E-01 -0.478894E-01 0.421669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511808E-05 -0.356023E-05 0.605951E-04 + Hartree pot. SCF incomplete : 0.469288E-06 -0.453264E-09 -0.360114E-05 + Pulay + GGA : 0.829681E-01 0.478557E-01 -0.424039E+00 + Van der Waals : 0.295557E-04 0.179789E-04 -0.361085E-03 + ---------------------------------------------------------------- + Total forces( 272) : -0.459913E-04 -0.192421E-04 -0.267357E-02 + atom # 273 + Hellmann-Feynman : 0.301299E-02 -0.432227E-01 0.462674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.860537E-05 -0.137854E-04 0.188946E-03 + Hartree pot. SCF incomplete : -0.154884E-05 0.129667E-05 -0.221991E-05 + Pulay + GGA : -0.294129E-02 0.432180E-01 -0.463953E+00 + Van der Waals : -0.389974E-04 -0.731061E-05 -0.217518E-03 + ---------------------------------------------------------------- + Total forces( 273) : 0.225397E-04 -0.244987E-04 -0.130995E-02 + atom # 274 + Hellmann-Feynman : -0.208439E-04 -0.211985E-01 -0.384738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.882137E-09 0.119477E-04 -0.124761E-03 + Hartree pot. SCF incomplete : -0.538881E-06 -0.132952E-05 0.452744E-05 + Pulay + GGA : 0.218828E-04 0.212845E-01 0.382619E+00 + Van der Waals : 0.540301E-07 -0.718197E-04 0.336979E-03 + ---------------------------------------------------------------- + Total forces( 274) : 0.553183E-06 0.248128E-04 -0.190232E-02 + atom # 275 + Hellmann-Feynman : 0.406054E-02 0.229132E-02 0.627205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646494E-05 0.577666E-05 0.363709E-03 + Hartree pot. SCF incomplete : 0.136987E-05 -0.266293E-05 0.241783E-05 + Pulay + GGA : -0.402100E-02 -0.225565E-02 -0.631273E+00 + Van der Waals : -0.237644E-04 0.827997E-06 0.271606E-03 + ---------------------------------------------------------------- + Total forces( 275) : 0.236097E-04 0.396077E-04 -0.342946E-02 + atom # 276 + Hellmann-Feynman : 0.782646E-02 -0.290748E-01 -0.417732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388537E-05 0.109872E-04 -0.237183E-03 + Hartree pot. SCF incomplete : -0.851164E-06 -0.130224E-05 0.401076E-05 + Pulay + GGA : -0.791170E-02 0.290824E-01 0.414449E+00 + Van der Waals : -0.679413E-04 -0.648965E-04 0.165948E-03 + ---------------------------------------------------------------- + Total forces( 276) : -0.157916E-03 -0.476771E-04 -0.334949E-02 + atom # 277 + Hellmann-Feynman : -0.623978E-05 -0.301813E-01 0.115714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246733E-08 0.211007E-04 -0.140777E-03 + Hartree pot. SCF incomplete : -0.147202E-06 -0.129940E-05 0.895420E-06 + Pulay + GGA : 0.475385E-05 0.301139E-01 -0.119215E+00 + Van der Waals : 0.807868E-06 -0.132206E-04 0.818844E-04 + ---------------------------------------------------------------- + Total forces( 277) : -0.827739E-06 -0.608273E-04 -0.355903E-02 + atom # 278 + Hellmann-Feynman : -0.756550E-01 -0.438250E-01 -0.144776E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443309E-03 -0.217804E-03 0.547903E-02 + Hartree pot. SCF incomplete : -0.279426E-06 0.109942E-05 -0.406078E-06 + Pulay + GGA : 0.763486E-01 0.443005E-01 0.145576E+02 + Van der Waals : 0.279130E-03 0.804030E-04 -0.884967E-01 + ---------------------------------------------------------------- + Total forces( 278) : 0.529124E-03 0.339184E-03 -0.298567E-02 + atom # 279 + Hellmann-Feynman : -0.608664E-01 -0.393435E-01 0.235783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434664E-04 0.257926E-04 0.204368E-02 + Hartree pot. SCF incomplete : 0.197395E-05 0.254286E-06 -0.205192E-05 + Pulay + GGA : 0.609982E-01 0.390938E-01 -0.244268E+00 + Van der Waals : 0.106672E-03 0.406512E-04 0.267858E-02 + ---------------------------------------------------------------- + Total forces( 279) : 0.196951E-03 -0.182993E-03 -0.376487E-02 + atom # 280 + Hellmann-Feynman : 0.633882E-04 -0.172360E-01 -0.179772E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.573681E-06 -0.177764E-03 -0.649733E-02 + Hartree pot. SCF incomplete : -0.211328E-05 0.250252E-05 0.274107E-05 + Pulay + GGA : -0.260963E-04 0.170980E-01 0.185871E+01 + Van der Waals : -0.325182E-04 0.174517E-03 -0.582224E-01 + ---------------------------------------------------------------- + Total forces( 280) : 0.323409E-05 -0.138729E-03 -0.373230E-02 + atom # 281 + Hellmann-Feynman : -0.526917E-01 0.305921E-01 0.200686E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132280E-03 0.575798E-04 0.540368E-02 + Hartree pot. SCF incomplete : 0.404183E-06 0.229974E-06 -0.966183E-06 + Pulay + GGA : 0.506157E-01 -0.293984E-01 -0.201237E+01 + Van der Waals : 0.572143E-04 -0.319846E-04 0.586211E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.215060E-02 0.121952E-02 0.585078E-01 + atom # 282 + Hellmann-Feynman : -0.270079E-01 0.156698E-01 0.144418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210470E-03 0.803625E-04 -0.303026E-02 + Hartree pot. SCF incomplete : -0.397460E-06 -0.303835E-06 0.366596E-05 + Pulay + GGA : 0.267582E-01 -0.155271E-01 -0.145030E+02 + Van der Waals : -0.256215E-04 0.149114E-04 0.884337E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.486181E-03 0.237697E-03 0.242495E-01 + atom # 283 + Hellmann-Feynman : -0.556919E-01 0.321677E-01 -0.151889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496291E-05 0.372428E-05 0.320931E-04 + Hartree pot. SCF incomplete : -0.494097E-06 0.192364E-06 0.102591E-05 + Pulay + GGA : 0.557199E-01 -0.321832E-01 0.150984E+00 + Van der Waals : 0.218992E-04 -0.136220E-04 0.879620E-04 + ---------------------------------------------------------------- + Total forces( 283) : 0.444654E-04 -0.252498E-04 -0.784072E-03 + atom # 284 + Hellmann-Feynman : -0.606721E-02 0.552547E-01 -0.240124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196281E-04 -0.150741E-05 -0.142640E-02 + Hartree pot. SCF incomplete : -0.280103E-06 -0.124249E-06 -0.179456E-05 + Pulay + GGA : 0.626519E-02 -0.525845E-01 0.210661E+00 + Van der Waals : -0.880691E-05 -0.179677E-05 -0.345703E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.169270E-03 0.266678E-02 -0.343476E-01 + atom # 285 + Hellmann-Feynman : -0.547230E-01 0.315801E-01 -0.642711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317910E-05 -0.163158E-05 -0.262242E-03 + Hartree pot. SCF incomplete : -0.136630E-06 -0.174025E-06 0.166729E-05 + Pulay + GGA : 0.537611E-01 -0.310554E-01 0.625790E+00 + Van der Waals : -0.872128E-05 0.434056E-05 -0.243939E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.967575E-03 0.527260E-03 -0.174257E-01 + atom # 286 + Hellmann-Feynman : -0.553193E-01 0.319904E-01 0.407616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124698E-04 0.729262E-05 0.502508E-04 + Hartree pot. SCF incomplete : -0.575780E-05 0.200935E-05 0.727714E-05 + Pulay + GGA : 0.553278E-01 -0.319821E-01 -0.409967E+00 + Van der Waals : -0.187170E-04 0.544910E-05 -0.321675E-03 + ---------------------------------------------------------------- + Total forces( 286) : -0.284656E-04 0.230054E-04 -0.261477E-02 + atom # 287 + Hellmann-Feynman : -0.359097E-01 0.242508E-01 0.462683E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162348E-04 -0.801316E-07 0.189117E-03 + Hartree pot. SCF incomplete : 0.151022E-05 -0.158990E-05 -0.347992E-05 + Pulay + GGA : 0.359397E-01 -0.241848E-01 -0.463959E+00 + Van der Waals : -0.259863E-04 -0.310062E-04 -0.218025E-03 + ---------------------------------------------------------------- + Total forces( 287) : -0.106573E-04 0.333368E-04 -0.130827E-02 + atom # 288 + Hellmann-Feynman : -0.183840E-01 0.106425E-01 -0.384756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108958E-04 -0.631672E-05 -0.124710E-03 + Hartree pot. SCF incomplete : -0.494187E-07 -0.137644E-05 0.499634E-05 + Pulay + GGA : 0.184542E-01 -0.106748E-01 0.382638E+00 + Van der Waals : -0.619855E-04 0.318798E-04 0.336552E-03 + ---------------------------------------------------------------- + Total forces( 288) : 0.190203E-04 -0.804349E-05 -0.190104E-02 + atom # 289 + Hellmann-Feynman : 0.150191E-03 -0.109804E-03 0.582206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.828853E-05 0.391287E-05 0.362976E-03 + Hartree pot. SCF incomplete : 0.179696E-05 0.868076E-06 0.418696E-05 + Pulay + GGA : -0.333570E-03 0.253366E-03 -0.586485E+00 + Van der Waals : -0.705641E-04 0.225213E-04 0.245258E-03 + ---------------------------------------------------------------- + Total forces( 289) : -0.260435E-03 0.170864E-03 -0.366604E-02 + atom # 290 + Hellmann-Feynman : -0.212808E-01 0.213643E-01 -0.417760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832146E-05 -0.108867E-04 -0.237138E-03 + Hartree pot. SCF incomplete : -0.730359E-05 0.104145E-04 0.417072E-05 + Pulay + GGA : 0.212376E-01 -0.214316E-01 0.414478E+00 + Van der Waals : -0.860510E-04 -0.289039E-04 0.167654E-03 + ---------------------------------------------------------------- + Total forces( 290) : -0.128252E-03 -0.966443E-04 -0.334733E-02 + atom # 291 + Hellmann-Feynman : -0.261784E-01 0.150579E-01 0.115686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178685E-04 -0.113759E-04 -0.141049E-03 + Hartree pot. SCF incomplete : -0.887607E-06 0.252232E-06 -0.334183E-05 + Pulay + GGA : 0.261040E-01 -0.149891E-01 -0.119189E+00 + Van der Waals : -0.132802E-04 -0.171488E-05 0.919447E-04 + ---------------------------------------------------------------- + Total forces( 291) : -0.707174E-04 0.559641E-04 -0.355484E-02 + atom # 292 + Hellmann-Feynman : -0.114129E+00 0.658264E-01 -0.143056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244056E-03 0.180712E-03 0.596246E-02 + Hartree pot. SCF incomplete : -0.190596E-05 0.138355E-05 0.446066E-05 + Pulay + GGA : 0.114335E+00 -0.659686E-01 0.143852E+02 + Van der Waals : 0.283260E-05 0.751103E-05 -0.885279E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.369911E-04 0.474077E-04 -0.290594E-02 + atom # 293 + Hellmann-Feynman : -0.643542E-01 -0.332190E-01 0.235758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394743E-05 -0.472730E-04 0.204292E-02 + Hartree pot. SCF incomplete : 0.141901E-05 0.782907E-06 -0.160201E-06 + Pulay + GGA : 0.641899E-01 0.334806E-01 -0.244240E+00 + Van der Waals : 0.857996E-04 0.835168E-04 0.266970E-02 + ---------------------------------------------------------------- + Total forces( 293) : -0.810083E-04 0.298610E-03 -0.376983E-02 + atom # 294 + Hellmann-Feynman : -0.146265E-01 0.827379E-02 -0.179771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169790E-03 0.114980E-03 -0.649708E-02 + Hartree pot. SCF incomplete : 0.279337E-05 -0.218161E-05 0.405781E-06 + Pulay + GGA : 0.145502E-01 -0.824484E-02 0.185871E+01 + Van der Waals : 0.103769E-03 -0.392307E-04 -0.582434E-01 + ---------------------------------------------------------------- + Total forces( 294) : -0.139496E-03 0.102519E-03 -0.373696E-02 + atom # 295 + Hellmann-Feynman : -0.218401E-01 -0.329683E-02 0.192356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.844160E-04 0.180227E-03 0.533281E-02 + Hartree pot. SCF incomplete : -0.786951E-06 0.127821E-06 0.179152E-06 + Pulay + GGA : 0.216149E-01 0.301564E-02 -0.193196E+01 + Van der Waals : 0.538060E-04 -0.187573E-04 0.586059E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.256560E-03 -0.119600E-03 0.555450E-01 + atom # 296 + Hellmann-Feynman : -0.764331E-01 -0.146679E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146948E-03 0.284969E-03 -0.271824E-02 + Hartree pot. SCF incomplete : 0.698009E-06 0.156503E-05 0.175115E-05 + Pulay + GGA : 0.744199E-01 0.141495E+00 -0.143025E+02 + Van der Waals : -0.577946E-04 -0.312312E-05 0.884516E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.192337E-02 -0.490084E-02 0.149104E-01 + atom # 297 + Hellmann-Feynman : -0.156610E-01 0.688102E-01 -0.108356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981178E-05 0.622584E-05 0.361616E-04 + Hartree pot. SCF incomplete : -0.535085E-06 -0.614012E-06 0.112794E-05 + Pulay + GGA : 0.156554E-01 -0.687859E-01 0.107489E+00 + Van der Waals : 0.431661E-05 -0.477387E-04 0.184189E-04 + ---------------------------------------------------------------- + Total forces( 297) : -0.116142E-04 -0.177560E-04 -0.811038E-03 + atom # 298 + Hellmann-Feynman : 0.324219E-01 -0.187235E-01 -0.191039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114702E-06 -0.238356E-07 -0.142120E-02 + Hartree pot. SCF incomplete : -0.318510E-06 0.539731E-06 -0.333232E-05 + Pulay + GGA : -0.301329E-01 0.173569E-01 0.164073E+00 + Van der Waals : -0.382676E-05 0.284129E-05 -0.345818E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.228472E-02 -0.136330E-02 -0.318494E-01 + atom # 299 + Hellmann-Feynman : -0.252955E-01 0.155641E-01 -0.665937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396705E-05 -0.203107E-05 -0.251528E-03 + Hartree pot. SCF incomplete : 0.638621E-06 0.316300E-06 0.150983E-05 + Pulay + GGA : 0.244383E-01 -0.150282E-01 0.648215E+00 + Van der Waals : -0.209058E-04 0.141769E-04 -0.295997E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.881512E-03 0.548327E-03 -0.182672E-01 + atom # 300 + Hellmann-Feynman : -0.311347E-01 0.222189E-01 0.531618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154828E-04 -0.958958E-05 0.850909E-04 + Hartree pot. SCF incomplete : 0.323347E-06 -0.692302E-05 0.847708E-05 + Pulay + GGA : 0.311754E-01 -0.221333E-01 -0.533972E+00 + Van der Waals : -0.524440E-04 0.876071E-04 -0.420749E-03 + ---------------------------------------------------------------- + Total forces( 300) : -0.268417E-04 0.156721E-03 -0.268125E-02 + atom # 301 + Hellmann-Feynman : 0.262924E-01 -0.151528E-01 0.452465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702603E-05 -0.323220E-05 0.208129E-03 + Hartree pot. SCF incomplete : -0.111988E-06 0.607953E-06 -0.372440E-05 + Pulay + GGA : -0.260986E-01 0.150436E-01 -0.453943E+00 + Van der Waals : -0.115491E-03 0.655460E-04 -0.207269E-03 + ---------------------------------------------------------------- + Total forces( 301) : 0.852088E-04 -0.462948E-04 -0.148031E-02 + atom # 302 + Hellmann-Feynman : 0.183475E-02 0.698655E-01 -0.414665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207906E-06 0.468921E-05 -0.115707E-03 + Hartree pot. SCF incomplete : -0.683187E-06 -0.111163E-06 0.437182E-05 + Pulay + GGA : -0.180589E-02 -0.698591E-01 0.412412E+00 + Van der Waals : -0.322408E-04 -0.256569E-05 0.381774E-03 + ---------------------------------------------------------------- + Total forces( 302) : -0.426761E-05 0.845474E-05 -0.198265E-02 + atom # 303 + Hellmann-Feynman : 0.609721E-01 0.115455E+00 0.607593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120554E-05 0.146828E-04 0.257429E-03 + Hartree pot. SCF incomplete : -0.729381E-05 0.744977E-06 0.138537E-04 + Pulay + GGA : -0.607905E-01 -0.114939E+00 -0.611866E+00 + Van der Waals : -0.153682E-03 -0.751955E-04 0.277601E-03 + ---------------------------------------------------------------- + Total forces( 303) : 0.193856E-04 0.456317E-03 -0.372361E-02 + atom # 304 + Hellmann-Feynman : -0.404280E-01 0.234398E-01 -0.459870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179138E-04 0.968449E-05 -0.288357E-03 + Hartree pot. SCF incomplete : 0.496359E-06 0.880768E-06 0.289826E-05 + Pulay + GGA : 0.404670E-01 -0.234355E-01 0.456411E+00 + Van der Waals : -0.127098E-03 0.573473E-04 0.148260E-03 + ---------------------------------------------------------------- + Total forces( 304) : -0.105533E-03 0.721884E-04 -0.359611E-02 + atom # 305 + Hellmann-Feynman : -0.196529E-02 0.345242E-01 0.186578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186499E-04 0.798614E-06 -0.180121E-03 + Hartree pot. SCF incomplete : -0.522577E-05 -0.330713E-05 -0.110061E-04 + Pulay + GGA : 0.192758E-02 -0.343830E-01 -0.190144E+00 + Van der Waals : -0.727366E-04 0.160493E-04 -0.359825E-04 + ---------------------------------------------------------------- + Total forces( 305) : -0.134318E-03 0.154788E-03 -0.379302E-02 + atom # 306 + Hellmann-Feynman : 0.858178E-01 0.680030E-01 -0.142274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421158E-04 -0.566525E-04 0.625555E-02 + Hartree pot. SCF incomplete : 0.196807E-05 0.576590E-06 0.154941E-05 + Pulay + GGA : -0.855807E-01 -0.679038E-01 0.143069E+02 + Van der Waals : -0.312417E-03 -0.231177E-03 -0.884226E-01 + ---------------------------------------------------------------- + Total forces( 306) : -0.311697E-04 -0.188095E-03 -0.264157E-02 + atom # 307 + Hellmann-Feynman : -0.226729E-01 0.129736E-01 0.184077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351178E-04 -0.222019E-04 0.200755E-02 + Hartree pot. SCF incomplete : -0.198344E-04 0.117849E-04 0.751779E-06 + Pulay + GGA : 0.221093E-01 -0.126087E-01 -0.193255E+00 + Van der Waals : -0.854698E-04 0.346348E-04 0.288273E-02 + ---------------------------------------------------------------- + Total forces( 307) : -0.633853E-03 0.389104E-03 -0.428732E-02 + atom # 308 + Hellmann-Feynman : -0.220955E-01 -0.562372E-02 -0.190203E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.642945E-03 0.490918E-03 -0.656791E-02 + Hartree pot. SCF incomplete : -0.126127E-05 0.140929E-05 -0.185783E-05 + Pulay + GGA : 0.222488E-01 0.487593E-02 0.196234E+01 + Van der Waals : -0.210761E-03 -0.461188E-04 -0.583384E-01 + ---------------------------------------------------------------- + Total forces( 308) : -0.701650E-03 -0.301581E-03 -0.460117E-02 + atom # 309 + Hellmann-Feynman : -0.167330E+00 -0.964260E-01 0.187526E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239160E-03 0.119239E-03 0.539391E-02 + Hartree pot. SCF incomplete : -0.158230E-06 -0.409179E-06 -0.855567E-06 + Pulay + GGA : 0.161571E+00 0.930990E-01 -0.188510E+01 + Van der Waals : 0.591240E-04 -0.111705E-04 0.585927E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.546137E-02 -0.321935E-02 0.541462E-01 + atom # 310 + Hellmann-Feynman : -0.110450E+00 -0.925192E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593074E-03 0.359630E-03 -0.198569E-02 + Hartree pot. SCF incomplete : 0.148744E-05 0.158125E-06 0.241003E-05 + Pulay + GGA : 0.106770E+00 0.883537E-01 -0.144459E+02 + Van der Waals : -0.959519E-04 -0.169917E-04 0.884728E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.318157E-02 -0.382270E-02 0.213121E-01 + atom # 311 + Hellmann-Feynman : -0.240166E-01 -0.138656E-01 -0.113949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138265E-04 0.879433E-05 0.247137E-04 + Hartree pot. SCF incomplete : -0.855814E-06 0.345296E-06 -0.802958E-06 + Pulay + GGA : 0.239282E-01 0.138131E-01 0.113057E+00 + Van der Waals : 0.376031E-04 0.221404E-04 0.111047E-03 + ---------------------------------------------------------------- + Total forces( 311) : -0.378331E-04 -0.211999E-04 -0.757060E-03 + atom # 312 + Hellmann-Feynman : -0.736245E-01 0.123452E-01 -0.155494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363117E-05 -0.657722E-05 -0.145275E-02 + Hartree pot. SCF incomplete : -0.220851E-06 -0.796556E-06 -0.335971E-05 + Pulay + GGA : 0.712161E-01 -0.111838E-01 0.129358E+00 + Van der Waals : 0.832039E-06 0.412193E-06 -0.345567E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.241143E-02 0.115439E-02 -0.310481E-01 + atom # 313 + Hellmann-Feynman : -0.607064E-01 -0.445737E-01 -0.697238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149772E-05 0.270181E-05 -0.237678E-03 + Hartree pot. SCF incomplete : 0.448244E-06 0.689105E-07 0.144582E-05 + Pulay + GGA : 0.587082E-01 0.446054E-01 0.675219E+00 + Van der Waals : 0.382631E-05 -0.253005E-05 -0.285824E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.199239E-02 0.320134E-04 -0.225407E-01 + atom # 314 + Hellmann-Feynman : -0.660195E-01 -0.380395E-01 0.560074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101684E-04 0.591858E-05 0.101546E-03 + Hartree pot. SCF incomplete : -0.309500E-06 0.122620E-05 -0.115775E-05 + Pulay + GGA : 0.660222E-01 0.380406E-01 -0.562491E+00 + Van der Waals : -0.324772E-04 -0.132550E-04 -0.454142E-03 + ---------------------------------------------------------------- + Total forces( 314) : -0.198801E-04 -0.501735E-05 -0.277074E-02 + atom # 315 + Hellmann-Feynman : -0.590535E-02 0.918071E-02 0.456116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.693385E-05 0.441811E-05 0.215595E-03 + Hartree pot. SCF incomplete : 0.155333E-06 -0.468881E-06 -0.348802E-05 + Pulay + GGA : 0.579171E-02 -0.920453E-02 -0.457743E+00 + Van der Waals : 0.806277E-05 -0.107143E-04 -0.217502E-03 + ---------------------------------------------------------------- + Total forces( 315) : -0.112354E-03 -0.305897E-04 -0.163213E-02 + atom # 316 + Hellmann-Feynman : -0.108910E-01 -0.633092E-01 -0.459421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460506E-05 0.151919E-05 -0.111160E-03 + Hartree pot. SCF incomplete : -0.479436E-07 0.851855E-06 0.443199E-05 + Pulay + GGA : 0.108245E-01 0.631906E-01 0.456750E+00 + Van der Waals : -0.235413E-04 0.637216E-04 0.386948E-03 + ---------------------------------------------------------------- + Total forces( 316) : -0.854964E-04 -0.525057E-04 -0.239086E-02 + atom # 317 + Hellmann-Feynman : 0.103699E+00 0.598568E-01 0.715428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.492313E-04 0.282971E-04 0.327769E-03 + Hartree pot. SCF incomplete : -0.689991E-05 -0.322897E-05 0.237430E-04 + Pulay + GGA : -0.102317E+00 -0.590754E-01 -0.717539E+00 + Van der Waals : -0.122048E-03 -0.408308E-04 0.329436E-03 + ---------------------------------------------------------------- + Total forces( 317) : 0.130231E-02 0.765630E-03 -0.142976E-02 + atom # 318 + Hellmann-Feynman : -0.826359E-02 -0.927932E-01 -0.523372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142946E-04 -0.101483E-05 -0.241917E-03 + Hartree pot. SCF incomplete : 0.729506E-05 -0.104775E-04 0.180405E-06 + Pulay + GGA : 0.842139E-02 0.929848E-01 0.520543E+00 + Van der Waals : -0.319079E-04 0.162821E-03 0.269583E-03 + ---------------------------------------------------------------- + Total forces( 318) : 0.118894E-03 0.342882E-03 -0.280154E-02 + atom # 319 + Hellmann-Feynman : 0.112263E-01 -0.113528E+00 0.123669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.994906E-05 -0.120108E-04 -0.131391E-03 + Hartree pot. SCF incomplete : -0.488329E-06 -0.127179E-05 -0.298456E-05 + Pulay + GGA : -0.105597E-01 0.113875E+00 -0.125804E+00 + Van der Waals : -0.359616E-04 0.235206E-03 0.267692E-03 + ---------------------------------------------------------------- + Total forces( 319) : 0.640039E-03 0.568694E-03 -0.200176E-02 + atom # 320 + Hellmann-Feynman : 0.354502E-01 0.203344E-01 -0.141533E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291725E-04 0.212616E-04 0.668651E-02 + Hartree pot. SCF incomplete : -0.862019E-06 0.310101E-06 -0.282668E-06 + Pulay + GGA : -0.348555E-01 -0.199815E-01 0.142326E+02 + Van der Waals : -0.389344E-03 -0.246918E-03 -0.883236E-01 + ---------------------------------------------------------------- + Total forces( 320) : 0.175286E-03 0.127473E-03 -0.234115E-02 + atom # 321 + Hellmann-Feynman : 0.680437E-01 0.838420E-01 0.245949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508697E-04 0.874634E-04 0.206418E-02 + Hartree pot. SCF incomplete : -0.103596E-04 -0.380090E-05 -0.220090E-05 + Pulay + GGA : -0.674455E-01 -0.833540E-01 -0.253413E+00 + Van der Waals : -0.120023E-03 0.488089E-05 0.279491E-02 + ---------------------------------------------------------------- + Total forces( 321) : 0.518698E-03 0.576489E-03 -0.260659E-02 + atom # 322 + Hellmann-Feynman : 0.708413E-01 0.722728E-01 -0.211409E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124436E-02 0.345241E-03 -0.694934E-02 + Hartree pot. SCF incomplete : -0.684095E-05 -0.246519E-05 -0.885708E-05 + Pulay + GGA : -0.687047E-01 -0.728564E-01 0.217642E+01 + Van der Waals : -0.217007E-03 0.601577E-04 -0.580045E-01 + ---------------------------------------------------------------- + Total forces( 322) : 0.668406E-03 -0.180620E-03 -0.264125E-02 + atom # 323 + Hellmann-Feynman : -0.139222E-01 -0.170468E-01 0.192345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130347E-03 -0.191303E-03 0.533307E-02 + Hartree pot. SCF incomplete : -0.195888E-06 0.787372E-07 0.174316E-05 + Pulay + GGA : 0.135670E-01 0.169857E-01 -0.193185E+01 + Van der Waals : 0.486874E-04 -0.126416E-04 0.586026E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.176369E-03 -0.264901E-03 0.555352E-01 + atom # 324 + Hellmann-Feynman : -0.135485E+00 -0.492345E-01 0.143808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.643519E-03 0.272228E-03 -0.198579E-02 + Hartree pot. SCF incomplete : 0.208020E-05 0.703701E-06 0.170228E-05 + Pulay + GGA : 0.130040E+00 0.481237E-01 -0.144460E+02 + Van der Waals : -0.102789E-03 -0.534478E-05 0.884741E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.490216E-02 -0.843218E-03 0.213156E-01 + atom # 325 + Hellmann-Feynman : 0.517567E-01 -0.479846E-01 -0.108388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197301E-07 -0.106027E-04 0.355385E-04 + Hartree pot. SCF incomplete : 0.789231E-06 -0.421114E-06 -0.801716E-06 + Pulay + GGA : -0.517427E-01 0.479672E-01 0.107528E+00 + Van der Waals : -0.377640E-04 0.298513E-04 0.188226E-04 + ---------------------------------------------------------------- + Total forces( 325) : -0.229633E-04 0.150629E-05 -0.806145E-03 + atom # 326 + Hellmann-Feynman : -0.260881E-01 -0.698866E-01 -0.155425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.749782E-05 0.771359E-07 -0.145276E-02 + Hartree pot. SCF incomplete : -0.244273E-06 0.505455E-06 -0.399542E-05 + Pulay + GGA : 0.259274E-01 0.671590E-01 0.129292E+00 + Van der Waals : 0.921731E-06 0.407970E-06 -0.345585E-02 + ---------------------------------------------------------------- + Total forces( 326) : -0.167455E-03 -0.272664E-02 -0.310452E-01 + atom # 327 + Hellmann-Feynman : -0.690024E-01 -0.303424E-01 -0.697167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279343E-05 0.319254E-06 -0.237806E-03 + Hartree pot. SCF incomplete : -0.578843E-06 -0.547432E-06 0.262085E-05 + Pulay + GGA : 0.680585E-01 0.285492E-01 0.675151E+00 + Van der Waals : -0.206903E-06 0.464411E-05 -0.285440E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.941984E-03 -0.178876E-02 -0.225362E-01 + atom # 328 + Hellmann-Feynman : 0.365713E-02 -0.381219E-01 0.531662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167827E-04 -0.946427E-05 0.835269E-04 + Hartree pot. SCF incomplete : -0.153513E-05 0.283012E-05 -0.242125E-05 + Pulay + GGA : -0.357476E-02 0.381250E-01 -0.534014E+00 + Van der Waals : 0.520575E-04 -0.871465E-04 -0.407288E-03 + ---------------------------------------------------------------- + Total forces( 328) : 0.116103E-03 -0.906707E-04 -0.267827E-02 + atom # 329 + Hellmann-Feynman : 0.503865E-02 -0.968002E-02 0.456089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.345247E-06 -0.735358E-05 0.215262E-03 + Hartree pot. SCF incomplete : 0.599084E-06 -0.772161E-06 -0.166341E-05 + Pulay + GGA : -0.511865E-02 0.959675E-02 -0.457718E+00 + Van der Waals : -0.503977E-05 0.134502E-04 -0.216233E-03 + ---------------------------------------------------------------- + Total forces( 329) : -0.847944E-04 -0.779453E-04 -0.163202E-02 + atom # 330 + Hellmann-Feynman : -0.603167E-01 0.222556E-01 -0.459415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350129E-05 0.330747E-05 -0.111437E-03 + Hartree pot. SCF incomplete : -0.212660E-05 0.252711E-06 0.516696E-05 + Pulay + GGA : 0.601818E-01 -0.222534E-01 0.456742E+00 + Van der Waals : 0.418177E-04 -0.490938E-04 0.388234E-03 + ---------------------------------------------------------------- + Total forces( 330) : -0.916888E-04 -0.433530E-04 -0.239116E-02 + atom # 331 + Hellmann-Feynman : 0.130537E+00 -0.491205E-02 0.607569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132472E-04 -0.650891E-05 0.256700E-03 + Hartree pot. SCF incomplete : 0.192500E-05 -0.383622E-05 0.115389E-04 + Pulay + GGA : -0.130051E+00 0.483508E-02 -0.611824E+00 + Van der Waals : -0.117661E-03 -0.982637E-04 0.261185E-03 + ---------------------------------------------------------------- + Total forces( 331) : 0.383205E-03 -0.185584E-03 -0.372595E-02 + atom # 332 + Hellmann-Feynman : -0.845348E-01 0.393397E-01 -0.523366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813179E-05 -0.128793E-04 -0.242648E-03 + Hartree pot. SCF incomplete : 0.364021E-09 0.152722E-05 0.725123E-06 + Pulay + GGA : 0.847597E-01 -0.392913E-01 0.520518E+00 + Van der Waals : 0.127857E-03 -0.870530E-04 0.283749E-03 + ---------------------------------------------------------------- + Total forces( 332) : 0.344575E-03 -0.500296E-04 -0.280592E-02 + atom # 333 + Hellmann-Feynman : -0.928177E-01 0.664700E-01 0.123648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.556555E-05 0.134915E-04 -0.132562E-03 + Hartree pot. SCF incomplete : -0.795486E-06 0.271134E-05 -0.135914E-05 + Pulay + GGA : 0.934458E-01 -0.660914E-01 -0.125801E+00 + Van der Waals : 0.175796E-03 -0.103491E-03 0.274258E-03 + ---------------------------------------------------------------- + Total forces( 333) : 0.797557E-03 0.291322E-03 -0.201199E-02 + atom # 334 + Hellmann-Feynman : 0.101758E+00 0.404148E-01 -0.142275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554901E-04 0.125991E-03 0.627080E-02 + Hartree pot. SCF incomplete : -0.476952E-06 -0.181603E-05 0.322472E-05 + Pulay + GGA : -0.101552E+00 -0.402253E-01 0.143070E+02 + Van der Waals : -0.349368E-03 -0.203562E-03 -0.884541E-01 + ---------------------------------------------------------------- + Total forces( 334) : -0.199830E-03 0.110155E-03 -0.264264E-02 + atom # 335 + Hellmann-Feynman : 0.106757E+00 0.169350E-01 0.245951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101668E-03 0.303524E-05 0.206414E-02 + Hartree pot. SCF incomplete : 0.396638E-05 -0.795777E-05 -0.347081E-05 + Pulay + GGA : -0.106069E+00 -0.166500E-01 -0.253401E+00 + Van der Waals : -0.562257E-04 -0.954909E-04 0.278391E-02 + ---------------------------------------------------------------- + Total forces( 335) : 0.737496E-03 0.184521E-03 -0.260617E-02 + atom # 336 + Hellmann-Feynman : 0.983085E-01 0.250046E-01 -0.211399E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343979E-03 -0.122327E-02 -0.693286E-02 + Hartree pot. SCF incomplete : -0.455794E-05 -0.408066E-05 -0.923804E-05 + Pulay + GGA : -0.976969E-01 -0.229415E-01 0.217630E+01 + Van der Waals : -0.939070E-04 -0.132844E-03 -0.580012E-01 + ---------------------------------------------------------------- + Total forces( 336) : 0.169135E-03 0.702948E-03 -0.262729E-02 + atom # 337 + Hellmann-Feynman : -0.829868E-01 -0.239739E-01 0.190943E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.289426E-03 -0.267886E-03 0.524209E-02 + Hartree pot. SCF incomplete : -0.513621E-06 -0.316569E-06 -0.409602E-06 + Pulay + GGA : 0.791951E-01 0.239142E-01 -0.191968E+01 + Van der Waals : 0.485245E-04 -0.103601E-04 0.585713E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.345427E-02 -0.338235E-03 0.535675E-01 + atom # 338 + Hellmann-Feynman : -0.159268E+00 -0.238549E-01 0.144633E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.716684E-03 -0.197111E-03 -0.120183E-02 + Hartree pot. SCF incomplete : 0.196034E-06 0.396297E-07 0.279935E-05 + Pulay + GGA : 0.152254E+00 0.232754E-01 -0.145244E+02 + Van der Waals : -0.106963E-03 0.328467E-04 0.885183E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.640455E-02 -0.743746E-03 0.261442E-01 + atom # 339 + Hellmann-Feynman : -0.272351E-02 -0.703962E-01 -0.163280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147087E-07 0.136090E-04 0.170703E-04 + Hartree pot. SCF incomplete : 0.306877E-06 -0.196569E-06 0.581252E-06 + Pulay + GGA : 0.266404E-02 0.703675E-01 0.162327E+00 + Van der Waals : 0.206922E-04 -0.129008E-04 0.125324E-03 + ---------------------------------------------------------------- + Total forces( 339) : -0.384866E-04 -0.282140E-04 -0.809937E-03 + atom # 340 + Hellmann-Feynman : -0.563472E-01 0.435284E-02 -0.207007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251792E-04 0.168497E-04 -0.143928E-02 + Hartree pot. SCF incomplete : 0.336336E-06 0.930648E-06 -0.281153E-05 + Pulay + GGA : 0.545836E-01 -0.359322E-02 0.177389E+00 + Van der Waals : -0.711139E-05 -0.444890E-05 -0.344440E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.179562E-02 0.772944E-03 -0.345048E-01 + atom # 341 + Hellmann-Feynman : -0.555760E-01 -0.151034E-01 -0.673634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245991E-04 0.114232E-04 -0.254611E-03 + Hartree pot. SCF incomplete : -0.496401E-06 -0.333070E-07 0.174304E-05 + Pulay + GGA : 0.536615E-01 0.144273E-01 0.653297E+00 + Van der Waals : 0.290669E-05 -0.757101E-05 -0.290969E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.193670E-02 -0.672329E-03 -0.208810E-01 + atom # 342 + Hellmann-Feynman : -0.718402E-02 -0.564327E-01 0.426965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.650458E-05 0.603421E-05 0.114240E-03 + Hartree pot. SCF incomplete : -0.144944E-05 -0.524542E-06 -0.366446E-05 + Pulay + GGA : 0.721371E-02 0.563998E-01 -0.429431E+00 + Van der Waals : 0.857936E-04 -0.333317E-04 -0.348046E-03 + ---------------------------------------------------------------- + Total forces( 342) : 0.120543E-03 -0.607055E-04 -0.270405E-02 + atom # 343 + Hellmann-Feynman : 0.141751E-01 -0.578607E-02 0.444777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144530E-04 0.105178E-04 0.178171E-03 + Hartree pot. SCF incomplete : 0.266481E-06 -0.227997E-06 -0.304301E-05 + Pulay + GGA : -0.143219E-01 0.591161E-02 -0.446332E+00 + Van der Waals : 0.333661E-05 -0.766469E-04 -0.132196E-03 + ---------------------------------------------------------------- + Total forces( 343) : -0.128812E-03 0.591834E-04 -0.151199E-02 + atom # 344 + Hellmann-Feynman : 0.143845E-01 -0.716287E-01 -0.487807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820310E-05 0.110352E-04 -0.111997E-03 + Hartree pot. SCF incomplete : 0.540449E-06 0.178710E-06 0.811193E-05 + Pulay + GGA : -0.144459E-01 0.715685E-01 0.485224E+00 + Van der Waals : 0.305988E-04 0.218877E-04 0.409293E-03 + ---------------------------------------------------------------- + Total forces( 344) : -0.220347E-04 -0.270612E-04 -0.227735E-02 + atom # 345 + Hellmann-Feynman : 0.746386E-01 -0.145318E-01 0.765707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236591E-04 -0.104051E-04 0.224359E-03 + Hartree pot. SCF incomplete : -0.314549E-05 -0.297410E-05 0.275751E-05 + Pulay + GGA : -0.748604E-01 0.146535E-01 -0.770392E+00 + Van der Waals : 0.947266E-04 -0.916578E-04 0.240791E-03 + ---------------------------------------------------------------- + Total forces( 345) : -0.153874E-03 0.166655E-04 -0.421773E-02 + atom # 346 + Hellmann-Feynman : -0.567850E-01 -0.181422E-01 -0.480077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112641E-04 -0.355150E-06 -0.217741E-03 + Hartree pot. SCF incomplete : -0.316165E-05 0.609855E-06 0.347012E-05 + Pulay + GGA : 0.568497E-01 0.182629E-01 0.477160E+00 + Van der Waals : 0.154791E-03 -0.134738E-03 0.265230E-03 + ---------------------------------------------------------------- + Total forces( 346) : 0.227652E-03 -0.138091E-04 -0.286545E-02 + atom # 347 + Hellmann-Feynman : 0.622133E-02 -0.335394E-01 0.157370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123978E-04 0.103392E-05 -0.176923E-03 + Hartree pot. SCF incomplete : -0.128399E-06 -0.106786E-05 -0.130282E-05 + Pulay + GGA : -0.565198E-02 0.335767E-01 -0.159775E+00 + Van der Waals : 0.160860E-03 -0.108744E-03 0.234514E-03 + ---------------------------------------------------------------- + Total forces( 347) : 0.717684E-03 -0.714724E-04 -0.234910E-02 + atom # 348 + Hellmann-Feynman : 0.110494E+00 -0.544741E-01 -0.142711E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828337E-04 -0.151930E-02 0.901115E-02 + Hartree pot. SCF incomplete : 0.866235E-06 0.874021E-06 0.307792E-05 + Pulay + GGA : -0.112964E+00 0.568803E-01 0.143469E+02 + Van der Waals : 0.606939E-03 -0.176770E-03 -0.877919E-01 + ---------------------------------------------------------------- + Total forces( 348) : -0.177937E-02 0.711001E-03 -0.296566E-02 + atom # 349 + Hellmann-Feynman : 0.198983E+00 0.145474E-01 0.263692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103083E-05 0.201722E-04 0.183570E-02 + Hartree pot. SCF incomplete : -0.630355E-05 -0.105023E-04 -0.183892E-05 + Pulay + GGA : -0.198657E+00 -0.143602E-01 -0.271918E+00 + Van der Waals : -0.175117E-03 -0.164052E-03 0.243274E-02 + ---------------------------------------------------------------- + Total forces( 349) : 0.143562E-03 0.329098E-04 -0.396002E-02 + atom # 350 + Hellmann-Feynman : 0.258543E+00 -0.301182E-01 -0.198627E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401422E-03 -0.177785E-02 -0.850475E-02 + Hartree pot. SCF incomplete : 0.272888E-06 -0.150470E-05 0.240264E-05 + Pulay + GGA : -0.260623E+00 0.330061E-01 0.204854E+01 + Van der Waals : 0.278805E-03 -0.416515E-03 -0.572744E-01 + ---------------------------------------------------------------- + Total forces( 350) : -0.139877E-02 0.691997E-03 -0.350403E-02 + atom # 351 + Hellmann-Feynman : 0.676487E-02 -0.375763E-02 0.182337E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145411E-03 -0.102635E-03 0.545919E-02 + Hartree pot. SCF incomplete : -0.710115E-06 0.575976E-06 -0.178621E-05 + Pulay + GGA : -0.771369E-02 0.430357E-02 -0.183267E+01 + Van der Waals : 0.381719E-04 -0.213017E-04 0.586153E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.765945E-03 0.422585E-03 0.547637E-01 + atom # 352 + Hellmann-Feynman : -0.877208E-01 0.507297E-01 0.144643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433782E-03 -0.291102E-03 -0.225802E-02 + Hartree pot. SCF incomplete : 0.356208E-06 0.586346E-07 0.262060E-05 + Pulay + GGA : 0.836182E-01 -0.483593E-01 -0.145251E+02 + Van der Waals : -0.786151E-04 0.456080E-04 0.884631E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.374704E-02 0.212498E-02 0.254485E-01 + atom # 353 + Hellmann-Feynman : 0.118350E-02 -0.683711E-03 -0.124833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.283483E-05 0.203724E-05 0.414666E-04 + Hartree pot. SCF incomplete : 0.748907E-06 0.387508E-06 0.177978E-05 + Pulay + GGA : -0.125594E-02 0.724979E-03 0.124154E+00 + Van der Waals : 0.189307E-04 -0.113621E-04 0.228743E-04 + ---------------------------------------------------------------- + Total forces( 353) : -0.555904E-04 0.323307E-04 -0.613784E-03 + atom # 354 + Hellmann-Feynman : -0.447354E-01 -0.328701E-01 -0.240185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110883E-04 -0.164027E-04 -0.142652E-02 + Hartree pot. SCF incomplete : 0.746260E-06 -0.548729E-06 -0.198180E-05 + Pulay + GGA : 0.422881E-01 0.316442E-01 0.210721E+00 + Van der Waals : 0.558001E-05 -0.667972E-05 -0.345714E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.242990E-02 -0.124955E-02 -0.343494E-01 + atom # 355 + Hellmann-Feynman : 0.293555E-01 -0.169970E-01 -0.668988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849040E-05 -0.482195E-05 -0.256875E-03 + Hartree pot. SCF incomplete : -0.828352E-06 0.533375E-07 0.127655E-05 + Pulay + GGA : -0.288213E-01 0.166554E-01 0.647818E+00 + Van der Waals : -0.115350E-04 0.605786E-05 -0.300180E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.530276E-03 -0.340322E-03 -0.217259E-01 + atom # 356 + Hellmann-Feynman : 0.830417E-01 -0.478875E-01 0.421681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.511775E-05 -0.357491E-05 0.606174E-04 + Hartree pot. SCF incomplete : 0.485840E-06 -0.497042E-06 -0.342437E-05 + Pulay + GGA : -0.829726E-01 0.478545E-01 -0.424051E+00 + Van der Waals : -0.298591E-04 0.167965E-04 -0.359945E-03 + ---------------------------------------------------------------- + Total forces( 356) : 0.447856E-04 -0.202819E-04 -0.267347E-02 + atom # 357 + Hellmann-Feynman : -0.299533E-02 -0.432316E-01 0.462677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.860183E-05 -0.137862E-04 0.188953E-03 + Hartree pot. SCF incomplete : 0.797467E-06 0.127376E-05 -0.188405E-05 + Pulay + GGA : 0.292384E-02 0.432281E-01 -0.463956E+00 + Van der Waals : 0.387794E-04 -0.725496E-05 -0.217517E-03 + ---------------------------------------------------------------- + Total forces( 357) : -0.233164E-04 -0.232577E-04 -0.130925E-02 + atom # 358 + Hellmann-Feynman : -0.998339E-02 0.570355E-02 -0.389296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148578E-04 -0.920611E-05 -0.106846E-03 + Hartree pot. SCF incomplete : -0.981609E-06 -0.122731E-05 0.597814E-05 + Pulay + GGA : 0.994186E-02 -0.567353E-02 0.386958E+00 + Van der Waals : 0.753851E-04 -0.437927E-04 0.346978E-03 + ---------------------------------------------------------------- + Total forces( 358) : 0.477388E-04 -0.242089E-04 -0.209213E-02 + atom # 359 + Hellmann-Feynman : -0.406537E-02 0.228067E-02 0.627168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643386E-05 0.577359E-05 0.363693E-03 + Hartree pot. SCF incomplete : -0.259592E-05 0.781167E-06 0.310208E-05 + Pulay + GGA : 0.402243E-02 -0.224981E-02 -0.631237E+00 + Van der Waals : 0.244388E-04 0.113426E-05 0.272481E-03 + ---------------------------------------------------------------- + Total forces( 359) : -0.275275E-04 0.385532E-04 -0.342943E-02 + atom # 360 + Hellmann-Feynman : -0.782157E-02 -0.290835E-01 -0.417741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.389688E-05 0.109784E-04 -0.237195E-03 + Hartree pot. SCF incomplete : 0.810634E-06 -0.263322E-05 0.287561E-05 + Pulay + GGA : 0.790532E-02 0.290929E-01 0.414462E+00 + Van der Waals : 0.695719E-04 -0.649523E-04 0.165937E-03 + ---------------------------------------------------------------- + Total forces( 360) : 0.158029E-03 -0.472129E-04 -0.334729E-02 + atom # 361 + Hellmann-Feynman : 0.363256E-01 -0.209476E-01 0.106506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534208E-06 -0.922590E-06 -0.218169E-03 + Hartree pot. SCF incomplete : 0.305844E-06 -0.233398E-06 -0.340369E-05 + Pulay + GGA : -0.362377E-01 0.209122E-01 -0.110168E+00 + Van der Waals : 0.157878E-04 -0.820211E-05 0.796620E-04 + ---------------------------------------------------------------- + Total forces( 361) : 0.103453E-03 -0.448288E-04 -0.380401E-02 + atom # 362 + Hellmann-Feynman : 0.754309E-01 -0.438226E-01 -0.144775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443219E-03 -0.217636E-03 0.547922E-02 + Hartree pot. SCF incomplete : 0.659328E-06 -0.143224E-05 0.147026E-05 + Pulay + GGA : -0.762552E-01 0.442958E-01 0.145576E+02 + Van der Waals : -0.153951E-03 0.854781E-04 -0.885147E-01 + ---------------------------------------------------------------- + Total forces( 362) : -0.534334E-03 0.339599E-03 -0.298405E-02 + atom # 363 + Hellmann-Feynman : 0.608679E-01 -0.393225E-01 0.235802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432079E-04 0.257996E-04 0.204369E-02 + Hartree pot. SCF incomplete : -0.165699E-05 -0.121715E-05 -0.409034E-05 + Pulay + GGA : -0.610010E-01 0.390725E-01 -0.244290E+00 + Van der Waals : -0.104628E-03 0.416202E-04 0.268115E-02 + ---------------------------------------------------------------- + Total forces( 363) : -0.196237E-03 -0.183708E-03 -0.376729E-02 + atom # 364 + Hellmann-Feynman : 0.431532E-01 -0.251574E-01 -0.184212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109391E-02 -0.609361E-03 -0.741211E-02 + Hartree pot. SCF incomplete : 0.111756E-05 0.382933E-06 0.212015E-05 + Pulay + GGA : -0.445376E-01 0.259461E-01 0.190361E+01 + Van der Waals : -0.221243E-03 0.135364E-03 -0.584072E-01 + ---------------------------------------------------------------- + Total forces( 364) : -0.510566E-03 0.315080E-03 -0.433531E-02 + atom # 365 + Hellmann-Feynman : 0.149315E-04 0.797377E-02 0.182331E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.512279E-08 0.149177E-03 0.545929E-02 + Hartree pot. SCF incomplete : -0.428703E-06 -0.788936E-06 -0.160743E-05 + Pulay + GGA : -0.136213E-04 -0.907373E-02 -0.183262E+01 + Van der Waals : 0.404448E-04 -0.247923E-04 0.586175E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.413212E-04 -0.976363E-03 0.547631E-01 + atom # 366 + Hellmann-Feynman : 0.269917E-01 0.156606E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.210427E-03 0.803723E-04 -0.303020E-02 + Hartree pot. SCF incomplete : 0.779591E-06 0.393700E-06 0.336673E-05 + Pulay + GGA : -0.267436E-01 -0.155191E-01 -0.145030E+02 + Van der Waals : -0.459081E-04 0.149582E-04 0.884351E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.413417E-03 0.237164E-03 0.242502E-01 + atom # 367 + Hellmann-Feynman : -0.654818E-05 0.135759E-02 -0.124772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155073E-08 -0.260179E-05 0.415595E-04 + Hartree pot. SCF incomplete : 0.112731E-06 -0.817270E-06 0.233556E-05 + Pulay + GGA : 0.679381E-05 -0.143773E-02 0.124093E+00 + Van der Waals : -0.656130E-07 0.210059E-04 0.217864E-04 + ---------------------------------------------------------------- + Total forces( 367) : 0.291204E-06 -0.625474E-04 -0.612892E-03 + atom # 368 + Hellmann-Feynman : 0.569958E-05 0.454886E-04 -0.236568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.416904E-08 -0.300287E-08 -0.141259E-02 + Hartree pot. SCF incomplete : -0.180804E-07 0.233782E-06 -0.182415E-05 + Pulay + GGA : -0.659090E-05 -0.869190E-04 0.209897E+00 + Van der Waals : 0.109381E-06 -0.108003E-06 -0.347919E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.804191E-06 -0.413076E-04 -0.315642E-01 + atom # 369 + Hellmann-Feynman : 0.547103E-01 0.315682E-01 -0.642729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318331E-05 -0.163008E-05 -0.262244E-03 + Hartree pot. SCF incomplete : -0.625573E-06 0.425404E-06 0.161008E-05 + Pulay + GGA : -0.537501E-01 -0.310452E-01 0.625808E+00 + Van der Waals : 0.849154E-05 0.427909E-05 -0.244004E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.964888E-03 0.526095E-03 -0.174264E-01 + atom # 370 + Hellmann-Feynman : 0.268454E-05 0.958945E-01 0.421695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126457E-07 0.632620E-05 0.615008E-04 + Hartree pot. SCF incomplete : 0.166891E-06 -0.340276E-05 -0.286613E-05 + Pulay + GGA : -0.374524E-05 -0.957958E-01 -0.424060E+00 + Van der Waals : -0.349514E-06 -0.402281E-04 -0.362670E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.125597E-05 0.613947E-04 -0.266936E-02 + atom # 371 + Hellmann-Feynman : 0.716798E-05 0.361009E-04 0.360343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552211E-08 0.400538E-06 0.180539E-03 + Hartree pot. SCF incomplete : -0.190342E-06 0.512182E-06 -0.322332E-05 + Pulay + GGA : -0.827504E-05 -0.331579E-04 -0.361564E+00 + Van der Waals : -0.208909E-06 -0.178473E-05 -0.133164E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.150079E-05 0.207100E-05 -0.117655E-02 + atom # 372 + Hellmann-Feynman : 0.183617E-01 0.106538E-01 -0.384758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109190E-04 -0.632069E-05 -0.124716E-03 + Hartree pot. SCF incomplete : -0.222976E-06 -0.659985E-06 0.493540E-05 + Pulay + GGA : -0.184313E-01 -0.106866E-01 0.382640E+00 + Van der Waals : 0.620851E-04 0.318360E-04 0.336441E-03 + ---------------------------------------------------------------- + Total forces( 372) : -0.186516E-04 -0.792714E-05 -0.190168E-02 + atom # 373 + Hellmann-Feynman : -0.826116E-05 -0.470071E-02 0.627137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.495588E-08 -0.758997E-05 0.362579E-03 + Hartree pot. SCF incomplete : 0.119076E-05 0.500516E-06 0.345184E-05 + Pulay + GGA : 0.411843E-05 0.469008E-02 -0.631214E+00 + Van der Waals : 0.542383E-06 0.372278E-05 0.281845E-03 + ---------------------------------------------------------------- + Total forces( 373) : -0.240463E-05 -0.139913E-04 -0.342932E-02 + atom # 374 + Hellmann-Feynman : -0.136043E-04 0.368408E-05 -0.376907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180205E-08 -0.670441E-06 -0.213192E-03 + Hartree pot. SCF incomplete : -0.757693E-06 0.608320E-06 0.181250E-05 + Pulay + GGA : 0.127445E-04 0.881666E-05 0.373573E+00 + Van der Waals : 0.775623E-06 -0.203529E-05 0.226394E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.843695E-06 0.104033E-04 -0.331897E-02 + atom # 375 + Hellmann-Feynman : 0.261737E-01 0.150638E-01 0.115705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178819E-04 -0.113772E-04 -0.141010E-03 + Hartree pot. SCF incomplete : 0.126831E-05 -0.190349E-06 -0.947986E-06 + Pulay + GGA : -0.261032E-01 -0.149947E-01 -0.119212E+00 + Van der Waals : 0.134528E-04 -0.152728E-05 0.923611E-04 + ---------------------------------------------------------------- + Total forces( 375) : 0.673603E-04 0.559377E-04 -0.355578E-02 + atom # 376 + Hellmann-Feynman : -0.110593E-03 0.872100E-01 -0.144777E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100642E-06 0.553636E-03 0.548146E-02 + Hartree pot. SCF incomplete : -0.163223E-05 -0.660576E-06 0.990611E-06 + Pulay + GGA : 0.431373E-04 -0.880771E-01 0.145577E+02 + Van der Waals : 0.668474E-04 -0.268820E-03 -0.884996E-01 + ---------------------------------------------------------------- + Total forces( 376) : -0.213980E-05 -0.582940E-03 -0.298183E-02 + atom # 377 + Hellmann-Feynman : -0.307073E-05 -0.169421E-03 0.330933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142426E-06 0.291920E-05 0.209048E-02 + Hartree pot. SCF incomplete : -0.256522E-06 0.422007E-06 -0.120594E-05 + Pulay + GGA : 0.269502E-05 0.180546E-03 -0.338883E+00 + Van der Waals : 0.171624E-05 0.103547E-04 0.267414E-02 + ---------------------------------------------------------------- + Total forces( 377) : 0.941581E-06 0.248210E-04 -0.318598E-02 + atom # 378 + Hellmann-Feynman : 0.147645E-01 0.828208E-02 -0.179765E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170809E-03 0.114885E-03 -0.649719E-02 + Hartree pot. SCF incomplete : -0.178821E-05 0.320224E-07 0.235508E-06 + Pulay + GGA : -0.146196E-01 -0.825386E-02 0.185865E+01 + Van der Waals : -0.170087E-03 -0.400773E-04 -0.582312E-01 + ---------------------------------------------------------------- + Total forces( 378) : 0.143803E-03 0.103059E-03 -0.373496E-02 + atom # 379 + Hellmann-Feynman : -0.624072E-01 -0.596432E-01 0.190949E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.710670E-04 0.356248E-03 0.524192E-02 + Hartree pot. SCF incomplete : -0.643852E-06 0.462338E-06 -0.316810E-06 + Pulay + GGA : 0.604612E-01 0.563836E-01 -0.191973E+01 + Van der Waals : 0.553551E-04 -0.207520E-04 0.585749E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.196230E-02 -0.292367E-02 0.535713E-01 + atom # 380 + Hellmann-Feynman : -0.181855E-04 -0.101079E+00 0.144645E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.810477E-08 0.459736E-03 -0.225773E-02 + Hartree pot. SCF incomplete : 0.742333E-06 -0.282989E-06 0.191457E-05 + Pulay + GGA : 0.174886E-04 0.963382E-01 -0.145252E+02 + Van der Waals : -0.358983E-04 -0.264188E-04 0.884615E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.358447E-04 -0.430761E-02 0.254544E-01 + atom # 381 + Hellmann-Feynman : -0.623955E-01 0.328719E-01 -0.163264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113918E-04 -0.568184E-05 0.173661E-04 + Hartree pot. SCF incomplete : -0.212876E-05 0.729247E-06 0.835580E-06 + Pulay + GGA : 0.623437E-01 -0.329079E-01 0.162312E+00 + Van der Waals : -0.193380E-05 0.250824E-04 0.123593E-03 + ---------------------------------------------------------------- + Total forces( 381) : -0.443972E-04 -0.159490E-04 -0.810660E-03 + atom # 382 + Hellmann-Feynman : -0.508468E-01 -0.222762E-01 -0.240214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856062E-05 0.177649E-04 -0.142627E-02 + Hartree pot. SCF incomplete : -0.291427E-06 0.457406E-06 -0.275940E-05 + Pulay + GGA : 0.485968E-01 0.207074E-01 0.210750E+00 + Van der Waals : -0.307399E-05 0.845154E-05 -0.345826E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.226185E-02 -0.154219E-02 -0.343513E-01 + atom # 383 + Hellmann-Feynman : -0.132230E-04 0.339284E-01 -0.669031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284451E-08 0.100904E-04 -0.256503E-03 + Hartree pot. SCF incomplete : 0.355949E-06 -0.224667E-06 0.628853E-06 + Pulay + GGA : 0.121638E-04 -0.333419E-01 0.647859E+00 + Van der Waals : -0.129303E-06 -0.124933E-04 -0.300742E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.835381E-06 0.583831E-03 -0.217284E-01 + atom # 384 + Hellmann-Feynman : -0.525097E-01 0.220249E-01 0.426950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897296E-05 0.418856E-05 0.115963E-03 + Hartree pot. SCF incomplete : -0.273703E-05 -0.568765E-06 -0.182491E-05 + Pulay + GGA : 0.524942E-01 -0.219697E-01 -0.429408E+00 + Van der Waals : 0.104341E-04 0.848728E-04 -0.363121E-03 + ---------------------------------------------------------------- + Total forces( 384) : 0.117008E-05 0.143706E-03 -0.270713E-02 + atom # 385 + Hellmann-Feynman : -0.389465E-01 0.190431E-01 0.462702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777623E-05 0.150731E-04 0.189377E-03 + Hartree pot. SCF incomplete : 0.121147E-05 -0.400979E-06 -0.322588E-05 + Pulay + GGA : 0.389096E-01 -0.190985E-01 -0.463977E+00 + Van der Waals : 0.115191E-04 0.354583E-04 -0.219920E-03 + ---------------------------------------------------------------- + Total forces( 385) : -0.319066E-04 -0.531838E-05 -0.130843E-02 + atom # 386 + Hellmann-Feynman : -0.158453E-04 -0.115234E-01 -0.389327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194205E-08 0.182220E-04 -0.105842E-03 + Hartree pot. SCF incomplete : 0.656180E-06 0.703560E-06 0.346170E-05 + Pulay + GGA : 0.149111E-04 0.114775E-01 0.386993E+00 + Van der Waals : 0.182467E-07 0.851484E-04 0.345042E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.261664E-06 0.582522E-04 -0.209068E-02 + atom # 387 + Hellmann-Feynman : 0.247010E-01 0.719852E-01 0.765710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217238E-04 -0.134419E-04 0.224787E-03 + Hartree pot. SCF incomplete : -0.484105E-06 -0.286844E-05 0.329346E-05 + Pulay + GGA : -0.247151E-01 -0.721502E-01 -0.770400E+00 + Van der Waals : -0.443597E-04 0.701754E-04 0.253087E-03 + ---------------------------------------------------------------- + Total forces( 387) : -0.806684E-04 -0.111125E-03 -0.420845E-02 + atom # 388 + Hellmann-Feynman : -0.291381E-01 0.785672E-02 -0.417723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121737E-04 -0.250953E-05 -0.237032E-03 + Hartree pot. SCF incomplete : -0.138342E-04 0.751821E-06 0.460595E-05 + Pulay + GGA : 0.291923E-01 -0.774837E-02 0.414451E+00 + Van der Waals : -0.216004E-04 0.684638E-04 0.158436E-03 + ---------------------------------------------------------------- + Total forces( 388) : 0.308977E-04 0.175059E-03 -0.334666E-02 + atom # 389 + Hellmann-Feynman : -0.685304E-05 0.420272E-01 0.106493E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.286596E-07 -0.565362E-07 -0.217244E-03 + Hartree pot. SCF incomplete : 0.400241E-06 0.131637E-05 -0.149981E-05 + Pulay + GGA : 0.558282E-05 -0.418660E-01 -0.110156E+00 + Van der Waals : 0.338618E-07 -0.230008E-04 0.780785E-04 + ---------------------------------------------------------------- + Total forces( 389) : -0.864774E-06 0.139481E-03 -0.380333E-02 + atom # 390 + Hellmann-Feynman : 0.832350E-02 0.123237E+00 -0.142712E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132444E-02 0.916335E-03 0.903668E-02 + Hartree pot. SCF incomplete : -0.102680E-05 0.101879E-05 0.391087E-05 + Pulay + GGA : -0.751821E-02 -0.126613E+00 0.143470E+02 + Van der Waals : 0.211725E-03 0.594541E-03 -0.877340E-01 + ---------------------------------------------------------------- + Total forces( 390) : -0.308457E-03 -0.186472E-02 -0.297162E-02 + atom # 391 + Hellmann-Feynman : -0.347929E-02 0.722029E-01 0.235837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394188E-04 0.253307E-04 0.204196E-02 + Hartree pot. SCF incomplete : -0.752331E-06 -0.149851E-05 -0.113684E-05 + Pulay + GGA : 0.317654E-02 -0.721299E-01 -0.244336E+00 + Van der Waals : -0.130522E-04 -0.138037E-03 0.268772E-02 + ---------------------------------------------------------------- + Total forces( 391) : -0.277134E-03 -0.412158E-04 -0.376965E-02 + atom # 392 + Hellmann-Feynman : 0.106449E-03 0.495562E-01 -0.184221E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.506832E-06 0.127100E-02 -0.741068E-02 + Hartree pot. SCF incomplete : 0.127664E-05 -0.103183E-05 0.114042E-05 + Pulay + GGA : -0.738351E-04 -0.511574E-01 0.190373E+01 + Van der Waals : -0.324322E-04 -0.222622E-03 -0.584377E-01 + ---------------------------------------------------------------- + Total forces( 392) : 0.196567E-05 -0.553854E-03 -0.432954E-02 + atom # 393 + Hellmann-Feynman : -0.443080E-01 -0.146238E+00 0.198089E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100953E-03 0.259144E-03 0.488753E-02 + Hartree pot. SCF incomplete : 0.226199E-06 -0.418866E-06 -0.303401E-05 + Pulay + GGA : 0.420217E-01 0.140048E+00 -0.198997E+01 + Van der Waals : 0.532324E-04 -0.179361E-04 0.585280E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.213182E-02 -0.595004E-02 0.543383E-01 + atom # 394 + Hellmann-Feynman : -0.100364E+00 -0.125865E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223109E-03 0.657609E-03 -0.120194E-02 + Hartree pot. SCF incomplete : -0.404273E-07 0.115466E-05 0.225991E-05 + Pulay + GGA : 0.963542E-01 0.120072E+00 -0.145243E+02 + Van der Waals : -0.628188E-04 -0.412777E-04 0.885166E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.384907E-02 -0.517553E-02 0.261359E-01 + atom # 395 + Hellmann-Feynman : 0.581300E-01 -0.484997E-01 -0.661292E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259436E-04 0.211880E-05 0.147271E-04 + Hartree pot. SCF incomplete : -0.373167E-06 -0.181113E-06 0.100997E-05 + Pulay + GGA : -0.580500E-01 0.484511E-01 0.652837E-01 + Van der Waals : -0.300636E-04 0.279159E-04 0.431719E-04 + ---------------------------------------------------------------- + Total forces( 395) : 0.236907E-04 -0.187559E-04 -0.786560E-03 + atom # 396 + Hellmann-Feynman : -0.243608E-01 -0.509457E-01 -0.206993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201461E-05 -0.303106E-04 -0.143922E-02 + Hartree pot. SCF incomplete : 0.127183E-05 -0.623126E-06 -0.162607E-05 + Pulay + GGA : 0.241764E-01 0.489768E-01 0.177374E+00 + Van der Waals : -0.703832E-05 -0.311813E-05 -0.344511E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.188196E-03 -0.200300E-02 -0.345049E-01 + atom # 397 + Hellmann-Feynman : -0.408460E-01 -0.406098E-01 -0.673687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248196E-05 -0.264842E-04 -0.253937E-03 + Hartree pot. SCF incomplete : -0.139788E-07 -0.506420E-06 0.783378E-06 + Pulay + GGA : 0.393315E-01 0.392416E-01 0.653349E+00 + Van der Waals : -0.486094E-05 0.688997E-05 -0.292486E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.152181E-02 -0.138835E-02 -0.208837E-01 + atom # 398 + Hellmann-Feynman : 0.907807E-01 -0.178699E-01 0.494512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454689E-06 0.861626E-05 0.117443E-03 + Hartree pot. SCF incomplete : 0.861416E-06 0.180248E-05 -0.175651E-05 + Pulay + GGA : -0.907364E-01 0.178358E-01 -0.496929E+00 + Van der Waals : -0.909405E-04 0.447923E-04 -0.397816E-03 + ---------------------------------------------------------------- + Total forces( 398) : -0.462898E-04 0.210365E-04 -0.269853E-02 + atom # 399 + Hellmann-Feynman : 0.211638E-02 0.152126E-01 0.444775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159197E-04 0.845456E-05 0.178331E-03 + Hartree pot. SCF incomplete : 0.111380E-05 0.740639E-06 -0.296544E-05 + Pulay + GGA : -0.208194E-02 -0.153998E-01 -0.446330E+00 + Van der Waals : -0.672283E-04 0.417629E-04 -0.133778E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.157552E-04 -0.136221E-03 -0.151317E-02 + atom # 400 + Hellmann-Feynman : -0.549337E-01 0.482996E-01 -0.487767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136920E-04 0.269637E-05 -0.110682E-03 + Hartree pot. SCF incomplete : 0.104057E-05 0.856848E-06 0.385849E-05 + Pulay + GGA : 0.548507E-01 -0.483193E-01 0.485189E+00 + Van der Waals : 0.293310E-04 0.164585E-04 0.405946E-03 + ---------------------------------------------------------------- + Total forces( 400) : -0.389960E-04 0.360745E-06 -0.227876E-02 + atom # 401 + Hellmann-Feynman : -0.563093E-01 0.719138E-01 0.797769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274321E-04 0.285568E-04 0.355809E-03 + Hartree pot. SCF incomplete : -0.216307E-05 0.522092E-06 0.645331E-05 + Pulay + GGA : 0.576114E-01 -0.710142E-01 -0.799236E+00 + Van der Waals : 0.129040E-03 0.210200E-03 0.573355E-03 + ---------------------------------------------------------------- + Total forces( 401) : 0.145645E-02 0.113887E-02 -0.531554E-03 + atom # 402 + Hellmann-Feynman : -0.439903E-01 -0.399670E-01 -0.480156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693639E-05 0.106171E-04 -0.216504E-03 + Hartree pot. SCF incomplete : -0.765530E-05 -0.111403E-04 0.286685E-05 + Pulay + GGA : 0.441297E-01 0.399893E-01 0.477274E+00 + Van der Waals : -0.490825E-04 0.198932E-03 0.235129E-03 + ---------------------------------------------------------------- + Total forces( 402) : 0.895969E-04 0.220676E-03 -0.285970E-02 + atom # 403 + Hellmann-Feynman : -0.259668E-01 0.222726E-01 0.157343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300335E-05 -0.906990E-05 -0.173830E-03 + Hartree pot. SCF incomplete : 0.384948E-06 -0.824514E-06 -0.327676E-05 + Pulay + GGA : 0.262794E-01 -0.217754E-01 -0.159719E+00 + Van der Waals : -0.258678E-04 0.194803E-03 0.215817E-03 + ---------------------------------------------------------------- + Total forces( 403) : 0.284118E-03 0.682060E-03 -0.233712E-02 + atom # 404 + Hellmann-Feynman : 0.241375E+00 0.348584E+00 -0.145462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398532E-03 0.196908E-02 0.454204E-02 + Hartree pot. SCF incomplete : -0.854717E-06 -0.175966E-05 0.270387E-05 + Pulay + GGA : -0.245527E+00 -0.358077E+00 0.146241E+02 + Van der Waals : 0.445997E-02 0.567690E-02 -0.828754E-01 + ---------------------------------------------------------------- + Total forces( 404) : -0.913438E-04 -0.184872E-02 -0.445475E-03 + atom # 405 + Hellmann-Feynman : 0.112064E+00 0.165048E+00 0.263586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137609E-04 -0.114079E-04 0.183332E-02 + Hartree pot. SCF incomplete : -0.120408E-04 -0.704124E-06 -0.130850E-05 + Pulay + GGA : -0.111726E+00 -0.164799E+00 -0.271836E+00 + Van der Waals : -0.254740E-03 -0.938058E-04 0.244772E-02 + ---------------------------------------------------------------- + Total forces( 405) : 0.855598E-04 0.142557E-03 -0.397099E-02 + atom # 406 + Hellmann-Feynman : 0.103310E+00 0.238611E+00 -0.198648E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137104E-02 0.126868E-02 -0.854481E-02 + Hartree pot. SCF incomplete : 0.137212E-05 0.279121E-05 0.274938E-05 + Pulay + GGA : -0.101774E+00 -0.241884E+00 0.204872E+01 + Van der Waals : -0.289256E-03 0.477462E-03 -0.572485E-01 + ---------------------------------------------------------------- + Total forces( 406) : -0.123045E-03 -0.152388E-02 -0.354717E-02 + atom # 407 + Hellmann-Feynman : -0.148949E+00 0.349627E-01 0.198083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291341E-03 -0.704910E-04 0.488770E-02 + Hartree pot. SCF incomplete : 0.628353E-06 -0.294373E-06 -0.259451E-05 + Pulay + GGA : 0.142446E+00 -0.338524E-01 -0.198991E+01 + Van der Waals : 0.502292E-04 -0.141683E-04 0.585252E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.616069E-02 0.102535E-02 0.543349E-01 + atom # 408 + Hellmann-Feynman : -0.112581E+00 -0.649142E-01 0.144167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604314E-03 0.307943E-03 -0.965042E-03 + Hartree pot. SCF incomplete : 0.160913E-06 -0.261024E-07 0.294819E-05 + Pulay + GGA : 0.107051E+00 0.617158E-01 -0.144768E+02 + Van der Waals : -0.988558E-04 -0.112523E-04 0.885380E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.502388E-02 -0.290175E-02 0.274658E-01 + atom # 409 + Hellmann-Feynman : -0.129296E-01 0.745728E-01 -0.661057E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118705E-04 -0.225681E-04 0.145763E-04 + Hartree pot. SCF incomplete : -0.284212E-06 -0.944504E-06 0.693978E-06 + Pulay + GGA : 0.129276E-01 -0.744793E-01 0.652605E-01 + Van der Waals : 0.846930E-05 -0.383795E-04 0.440131E-04 + ---------------------------------------------------------------- + Total forces( 409) : -0.573998E-05 0.315560E-04 -0.785887E-03 + atom # 410 + Hellmann-Feynman : -0.118007E+00 -0.681565E-01 -0.209880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164867E-05 -0.101593E-05 -0.145767E-02 + Hartree pot. SCF incomplete : 0.209574E-06 0.107123E-05 -0.116277E-05 + Pulay + GGA : 0.114389E+00 0.660232E-01 0.178876E+00 + Van der Waals : -0.844392E-05 -0.520589E-05 -0.343516E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.362854E-02 -0.213836E-02 -0.358975E-01 + atom # 411 + Hellmann-Feynman : -0.312727E-02 -0.186139E-02 -0.670977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173715E-04 -0.988224E-05 -0.253130E-03 + Hartree pot. SCF incomplete : 0.390194E-06 -0.365680E-06 0.121661E-05 + Pulay + GGA : 0.214814E-02 0.126525E-02 0.647763E+00 + Van der Waals : -0.331162E-04 -0.193057E-04 -0.306989E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.102923E-02 -0.625688E-03 -0.237731E-01 + atom # 412 + Hellmann-Feynman : 0.299048E-01 0.875614E-01 0.494547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622217E-05 -0.427810E-05 0.116607E-03 + Hartree pot. SCF incomplete : 0.917938E-06 0.192317E-05 -0.420038E-05 + Pulay + GGA : -0.299122E-01 -0.875031E-01 -0.496967E+00 + Van der Waals : -0.904670E-05 -0.910752E-04 -0.386141E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.934430E-05 -0.351410E-04 -0.269366E-02 + atom # 413 + Hellmann-Feynman : 0.384329E-02 0.219387E-02 0.448620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.343901E-05 0.250230E-05 0.208783E-03 + Hartree pot. SCF incomplete : 0.108268E-05 0.448755E-06 -0.321390E-05 + Pulay + GGA : -0.386790E-02 -0.220713E-02 -0.450215E+00 + Van der Waals : 0.185648E-04 0.119746E-04 -0.250444E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.152592E-05 0.166960E-05 -0.164015E-02 + atom # 414 + Hellmann-Feynman : 0.393723E-01 0.227669E-01 -0.507602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820167E-05 0.516988E-05 -0.126326E-03 + Hartree pot. SCF incomplete : 0.819250E-06 0.110883E-05 0.585771E-05 + Pulay + GGA : -0.394464E-01 -0.228099E-01 0.504933E+00 + Van der Waals : 0.484496E-05 0.535086E-05 0.464065E-03 + ---------------------------------------------------------------- + Total forces( 414) : -0.601967E-04 -0.314189E-04 -0.232596E-02 + atom # 415 + Hellmann-Feynman : 0.340472E-01 -0.848488E-01 0.797874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361641E-04 0.100215E-04 0.352886E-03 + Hartree pot. SCF incomplete : 0.627452E-07 0.108692E-06 0.402080E-05 + Pulay + GGA : -0.326203E-01 0.854929E-01 -0.799337E+00 + Van der Waals : 0.237721E-03 0.611424E-04 0.569546E-03 + ---------------------------------------------------------------- + Total forces( 415) : 0.170087E-02 0.715347E-03 -0.536372E-03 + atom # 416 + Hellmann-Feynman : -0.159276E-01 -0.915563E-02 -0.486392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177441E-04 0.101855E-04 -0.229154E-03 + Hartree pot. SCF incomplete : 0.129438E-05 -0.166677E-05 0.268574E-05 + Pulay + GGA : 0.161438E-01 0.927432E-02 0.483807E+00 + Van der Waals : 0.927363E-07 0.248939E-04 0.289254E-03 + ---------------------------------------------------------------- + Total forces( 416) : 0.235349E-03 0.152107E-03 -0.252299E-02 + atom # 417 + Hellmann-Feynman : 0.622755E-01 0.359642E-01 0.751236E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.235691E-04 0.145744E-04 -0.156207E-03 + Hartree pot. SCF incomplete : 0.304088E-06 0.260949E-05 -0.198363E-05 + Pulay + GGA : -0.614054E-01 -0.354962E-01 -0.765442E-01 + Van der Waals : -0.150897E-04 0.332317E-04 0.293432E-03 + ---------------------------------------------------------------- + Total forces( 417) : 0.878895E-03 0.518436E-03 -0.128539E-02 + atom # 418 + Hellmann-Feynman : 0.422595E+00 0.344560E-01 -0.145454E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144276E-02 -0.125888E-02 0.455852E-02 + Hartree pot. SCF incomplete : -0.191181E-05 -0.431601E-06 0.249755E-05 + Pulay + GGA : -0.432785E+00 -0.331746E-01 0.146234E+02 + Van der Waals : 0.709286E-02 0.880839E-03 -0.829638E-01 + ---------------------------------------------------------------- + Total forces( 418) : -0.165664E-02 0.903005E-03 -0.410091E-03 + atom # 419 + Hellmann-Feynman : 0.102039E+00 0.587428E-01 0.368468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120895E-03 0.698733E-04 0.207283E-02 + Hartree pot. SCF incomplete : -0.192303E-04 -0.100189E-04 -0.310761E-05 + Pulay + GGA : -0.100432E+00 -0.578327E-01 -0.373970E+00 + Van der Waals : -0.137889E-03 -0.517922E-04 0.245101E-02 + ---------------------------------------------------------------- + Total forces( 419) : 0.157061E-02 0.918194E-03 -0.982003E-03 + atom # 420 + Hellmann-Feynman : 0.812018E+00 0.468556E+00 -0.120642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139430E-03 -0.593813E-04 -0.468100E-02 + Hartree pot. SCF incomplete : 0.215980E-05 0.183039E-05 0.232758E-05 + Pulay + GGA : -0.813618E+00 -0.469551E+00 0.126570E+01 + Van der Waals : 0.115930E-02 0.735185E-03 -0.536987E-01 + ---------------------------------------------------------------- + Total forces( 420) : -0.577530E-03 -0.317418E-03 0.902047E-03 + atom # 421 + Hellmann-Feynman : -0.145641E+00 0.841928E-01 0.195903E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327684E-03 -0.207983E-03 0.485556E-02 + Hartree pot. SCF incomplete : 0.125670E-05 -0.672876E-06 -0.107758E-05 + Pulay + GGA : 0.139324E+00 -0.805494E-01 -0.197025E+01 + Van der Waals : 0.500236E-04 -0.289637E-04 0.584871E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.593818E-02 0.340587E-02 0.521154E-01 + atom # 422 + Hellmann-Feynman : -0.881718E-01 0.509845E-01 0.146421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472817E-03 -0.313799E-03 0.615779E-03 + Hartree pot. SCF incomplete : 0.156489E-05 -0.880428E-06 0.189593E-05 + Pulay + GGA : 0.843298E-01 -0.487668E-01 -0.146988E+02 + Van der Waals : -0.711861E-04 0.413027E-04 0.885878E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.343878E-02 0.194438E-02 0.325440E-01 + atom # 423 + Hellmann-Feynman : 0.140598E-01 -0.808746E-02 -0.472938E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.269914E-04 0.160440E-04 0.821142E-05 + Hartree pot. SCF incomplete : 0.433414E-07 0.160839E-06 0.723966E-06 + Pulay + GGA : -0.141145E-01 0.812024E-02 0.464708E-01 + Van der Waals : 0.313611E-04 -0.184779E-04 0.440951E-04 + ---------------------------------------------------------------- + Total forces( 423) : -0.502860E-04 0.305074E-04 -0.769966E-03 + atom # 424 + Hellmann-Feynman : -0.729764E-01 0.283256E-01 -0.184449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191020E-04 -0.577307E-05 -0.145566E-02 + Hartree pot. SCF incomplete : 0.572328E-06 0.598752E-06 -0.246436E-05 + Pulay + GGA : 0.695433E-01 -0.278228E-01 0.153344E+00 + Van der Waals : -0.387789E-05 -0.274006E-05 -0.343168E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.345549E-02 0.494870E-03 -0.359945E-01 + atom # 425 + Hellmann-Feynman : -0.790762E-01 0.455633E-01 -0.731132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455406E-06 0.374281E-06 -0.263992E-03 + Hartree pot. SCF incomplete : 0.318568E-06 -0.248468E-06 0.140296E-05 + Pulay + GGA : 0.760982E-01 -0.438774E-01 0.706210E+00 + Van der Waals : -0.150729E-04 0.822922E-05 -0.303570E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.299326E-02 0.169425E-02 -0.254874E-01 + atom # 426 + Hellmann-Feynman : 0.827792E-01 -0.478363E-01 0.510443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912195E-05 0.515955E-05 0.126479E-03 + Hartree pot. SCF incomplete : 0.168766E-05 -0.244743E-05 -0.364219E-05 + Pulay + GGA : -0.825929E-01 0.477353E-01 -0.512841E+00 + Van der Waals : -0.101025E-05 0.490044E-05 -0.425753E-03 + ---------------------------------------------------------------- + Total forces( 426) : 0.177836E-03 -0.933577E-04 -0.270069E-02 + atom # 427 + Hellmann-Feynman : -0.315393E-01 0.149658E-01 0.488911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.653740E-06 0.625402E-05 0.210553E-03 + Hartree pot. SCF incomplete : 0.520323E-06 -0.376852E-06 -0.266314E-05 + Pulay + GGA : 0.314916E-01 -0.149899E-01 -0.490583E+00 + Van der Waals : 0.527991E-04 -0.118258E-04 -0.182937E-03 + ---------------------------------------------------------------- + Total forces( 427) : 0.618526E-05 -0.300744E-04 -0.164780E-02 + atom # 428 + Hellmann-Feynman : -0.360264E-01 0.207169E-01 -0.529244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.988053E-05 0.588797E-05 -0.134023E-03 + Hartree pot. SCF incomplete : -0.139641E-05 0.479237E-06 0.803233E-05 + Pulay + GGA : 0.359324E-01 -0.206625E-01 0.526425E+00 + Van der Waals : 0.410528E-04 -0.209026E-04 0.481638E-03 + ---------------------------------------------------------------- + Total forces( 428) : -0.642430E-04 0.398878E-04 -0.246303E-02 + atom # 429 + Hellmann-Feynman : -0.430715E-01 0.247215E-01 0.817712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558749E-05 -0.476617E-05 0.265804E-03 + Hartree pot. SCF incomplete : 0.389928E-05 -0.269619E-05 0.145820E-05 + Pulay + GGA : 0.435657E-01 -0.249786E-01 -0.818884E+00 + Van der Waals : 0.320621E-03 -0.179280E-03 0.488506E-03 + ---------------------------------------------------------------- + Total forces( 429) : 0.824340E-03 -0.443801E-03 -0.417034E-03 + atom # 430 + Hellmann-Feynman : 0.600613E-01 -0.154813E-01 -0.496866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195164E-04 -0.216187E-04 -0.225833E-03 + Hartree pot. SCF incomplete : 0.237861E-05 0.432193E-06 0.460641E-05 + Pulay + GGA : -0.597938E-01 0.154510E-01 0.494015E+00 + Van der Waals : 0.101166E-04 0.353857E-05 0.300984E-03 + ---------------------------------------------------------------- + Total forces( 430) : 0.299465E-03 -0.478884E-04 -0.277053E-02 + atom # 431 + Hellmann-Feynman : -0.406605E-01 0.234246E-01 0.128002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.303582E-04 -0.182712E-04 -0.147973E-03 + Hartree pot. SCF incomplete : 0.284464E-06 -0.142628E-05 0.204757E-06 + Pulay + GGA : 0.409783E-01 -0.235986E-01 -0.129165E+00 + Van der Waals : 0.106773E-03 -0.546081E-04 0.126416E-03 + ---------------------------------------------------------------- + Total forces( 431) : 0.455153E-03 -0.248310E-03 -0.118440E-02 + atom # 432 + Hellmann-Feynman : 0.994257E+00 -0.573717E+00 -0.136834E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505660E-02 -0.287340E-02 0.607454E-02 + Hartree pot. SCF incomplete : 0.165536E-05 -0.142664E-05 0.385794E-05 + Pulay + GGA : -0.100931E+01 0.582413E+00 0.137556E+02 + Van der Waals : 0.982047E-02 -0.567977E-02 -0.794411E-01 + ---------------------------------------------------------------- + Total forces( 432) : -0.177835E-03 0.141661E-03 -0.116855E-02 + atom # 433 + Hellmann-Feynman : -0.266493E+00 -0.737970E-01 0.271143E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700358E-04 -0.162523E-03 0.205426E-02 + Hartree pot. SCF incomplete : -0.396236E-05 -0.254588E-05 -0.318343E-05 + Pulay + GGA : 0.267389E+00 0.746866E-01 -0.274535E+00 + Van der Waals : 0.605548E-03 0.682302E-04 0.298496E-02 + ---------------------------------------------------------------- + Total forces( 433) : 0.142737E-02 0.792735E-03 0.164435E-02 + atom # 434 + Hellmann-Feynman : 0.102443E+00 -0.593902E-01 -0.244815E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838206E-03 -0.471522E-03 -0.131670E-01 + Hartree pot. SCF incomplete : -0.633219E-06 0.698520E-06 0.723898E-05 + Pulay + GGA : -0.107679E+00 0.623959E-01 0.250914E+01 + Van der Waals : 0.324616E-02 -0.184133E-02 -0.420113E-01 + ---------------------------------------------------------------- + Total forces( 434) : -0.115237E-02 0.693484E-03 0.581823E-02 + atom # 435 + Hellmann-Feynman : -0.206244E-01 0.840920E-01 0.190944E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360587E-03 -0.144905E-03 0.524185E-02 + Hartree pot. SCF incomplete : 0.430240E-06 0.244442E-06 -0.119986E-05 + Pulay + GGA : 0.187769E-01 -0.807802E-01 -0.191968E+01 + Van der Waals : 0.329882E-04 -0.368624E-04 0.585714E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.145355E-02 0.313028E-02 0.535666E-01 + atom # 436 + Hellmann-Feynman : -0.589223E-01 0.149973E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493548E-03 -0.583008E-03 -0.120192E-02 + Hartree pot. SCF incomplete : 0.963113E-07 0.317912E-06 0.317901E-05 + Pulay + GGA : 0.559166E-01 -0.143606E+00 -0.145243E+02 + Van der Waals : -0.817926E-04 0.764855E-04 0.885186E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.259385E-02 0.586086E-02 0.261393E-01 + atom # 437 + Hellmann-Feynman : 0.596263E-01 0.375381E-01 -0.163343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113602E-04 -0.594429E-05 0.171340E-04 + Hartree pot. SCF incomplete : 0.816592E-06 -0.574625E-06 0.153143E-05 + Pulay + GGA : -0.596305E-01 -0.374723E-01 0.162389E+00 + Van der Waals : 0.212454E-04 -0.114929E-04 0.125187E-03 + ---------------------------------------------------------------- + Total forces( 437) : 0.646056E-05 0.478462E-04 -0.809543E-03 + atom # 438 + Hellmann-Feynman : -0.120050E-01 0.688695E-02 -0.159015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273078E-04 0.156411E-04 -0.144195E-02 + Hartree pot. SCF incomplete : 0.231193E-07 0.170195E-06 -0.277250E-05 + Pulay + GGA : 0.114972E-01 -0.663890E-02 0.132402E+00 + Van der Waals : -0.516262E-05 0.279101E-05 -0.344002E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.540178E-03 0.266655E-03 -0.314973E-01 + atom # 439 + Hellmann-Feynman : -0.147456E-01 0.556358E-01 -0.673642E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221256E-04 0.157261E-04 -0.254637E-03 + Hartree pot. SCF incomplete : -0.474146E-07 0.745735E-06 0.183957E-05 + Pulay + GGA : 0.143454E-01 -0.536892E-01 0.653302E+00 + Van der Waals : 0.742420E-05 0.660683E-06 -0.291537E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.414976E-03 0.196382E-02 -0.208847E-01 + atom # 440 + Hellmann-Feynman : 0.452604E-01 0.344441E-01 0.426958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251569E-05 -0.966186E-05 0.114499E-03 + Hartree pot. SCF incomplete : -0.133175E-05 0.169445E-05 -0.164888E-05 + Pulay + GGA : -0.452081E-01 -0.344425E-01 -0.429429E+00 + Van der Waals : 0.724312E-04 -0.592549E-04 -0.350776E-03 + ---------------------------------------------------------------- + Total forces( 440) : 0.120848E-03 -0.655333E-04 -0.270878E-02 + atom # 441 + Hellmann-Feynman : 0.317923E-01 -0.183979E-01 0.503971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121376E-04 -0.701290E-05 0.200696E-03 + Hartree pot. SCF incomplete : -0.185647E-06 0.606054E-06 -0.363393E-05 + Pulay + GGA : -0.319068E-01 0.184654E-01 -0.505487E+00 + Van der Waals : 0.577182E-04 -0.333406E-04 -0.232517E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.448416E-04 0.277238E-04 -0.155122E-02 + atom # 442 + Hellmann-Feynman : 0.692309E-01 0.233031E-01 -0.487715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.549663E-05 -0.133471E-04 -0.111871E-03 + Hartree pot. SCF incomplete : 0.126018E-05 -0.846644E-06 0.523362E-05 + Pulay + GGA : -0.692101E-01 -0.232150E-01 0.485135E+00 + Van der Waals : -0.104583E-05 -0.366087E-04 0.411899E-03 + ---------------------------------------------------------------- + Total forces( 442) : 0.155323E-04 0.372245E-04 -0.227442E-02 + atom # 443 + Hellmann-Feynman : 0.499705E-01 -0.573301E-01 0.765717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234485E-05 0.251340E-04 0.225147E-03 + Hartree pot. SCF incomplete : 0.313669E-06 0.318680E-05 0.239178E-05 + Pulay + GGA : -0.501598E-01 0.574867E-01 -0.770406E+00 + Van der Waals : 0.118961E-03 -0.272896E-04 0.246870E-03 + ---------------------------------------------------------------- + Total forces( 443) : -0.722976E-04 0.157608E-03 -0.421446E-02 + atom # 444 + Hellmann-Feynman : -0.144634E-01 0.829407E-02 -0.495997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117332E-04 0.512386E-05 -0.216130E-03 + Hartree pot. SCF incomplete : 0.500903E-06 -0.734714E-06 0.492185E-05 + Pulay + GGA : 0.145876E-01 -0.835004E-02 0.492880E+00 + Van der Waals : 0.179863E-03 -0.108545E-03 0.296867E-03 + ---------------------------------------------------------------- + Total forces( 444) : 0.292834E-03 -0.160125E-03 -0.303051E-02 + atom # 445 + Hellmann-Feynman : 0.321761E-01 0.113301E-01 0.157417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.967813E-05 0.747095E-05 -0.176111E-03 + Hartree pot. SCF incomplete : -0.672005E-06 -0.437322E-06 -0.178960E-05 + Pulay + GGA : -0.318963E-01 -0.118016E-01 -0.159822E+00 + Van der Waals : 0.168429E-03 -0.948110E-04 0.237813E-03 + ---------------------------------------------------------------- + Total forces( 445) : 0.437884E-03 -0.559290E-03 -0.234501E-02 + atom # 446 + Hellmann-Feynman : 0.102232E+00 -0.688023E-01 -0.142708E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139222E-02 0.749610E-03 0.900767E-02 + Hartree pot. SCF incomplete : -0.805717E-06 -0.138987E-05 0.303216E-05 + Pulay + GGA : -0.105555E+00 0.697235E-01 0.143466E+02 + Van der Waals : 0.450545E-03 -0.442286E-03 -0.877863E-01 + ---------------------------------------------------------------- + Total forces( 446) : -0.148104E-02 0.122712E-02 -0.295815E-02 + atom # 447 + Hellmann-Feynman : 0.152120E+00 -0.879097E-01 0.213896E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247292E-03 0.142391E-03 0.172759E-02 + Hartree pot. SCF incomplete : -0.950618E-06 0.554407E-06 0.636390E-06 + Pulay + GGA : -0.152674E+00 0.882433E-01 -0.222649E+00 + Van der Waals : 0.177260E-04 0.238175E-05 0.252736E-02 + ---------------------------------------------------------------- + Total forces( 447) : -0.784801E-03 0.478948E-03 -0.449794E-02 + atom # 448 + Hellmann-Feynman : 0.155263E+00 -0.208909E+00 -0.198666E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175356E-02 0.553843E-03 -0.851111E-02 + Hartree pot. SCF incomplete : 0.954187E-06 0.551071E-06 0.191911E-05 + Pulay + GGA : -0.158816E+00 0.209271E+00 0.204897E+01 + Van der Waals : 0.517177E-03 -0.285512E-04 -0.572938E-01 + ---------------------------------------------------------------- + Total forces( 448) : -0.128174E-02 0.888282E-03 -0.350186E-02 + atom # 449 + Hellmann-Feynman : 0.526884E-01 0.305869E-01 0.200687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132250E-03 0.575718E-04 0.540368E-02 + Hartree pot. SCF incomplete : 0.670113E-07 0.124716E-05 -0.115050E-05 + Pulay + GGA : -0.506140E-01 -0.293941E-01 -0.201238E+01 + Van der Waals : 0.228521E-04 -0.321364E-04 0.586186E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.222961E-02 0.121944E-02 0.585058E-01 + atom # 450 + Hellmann-Feynman : -0.889321E-01 0.139754E+00 0.142315E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208874E-03 -0.331289E-03 -0.271814E-02 + Hartree pot. SCF incomplete : -0.158928E-06 -0.136998E-05 0.163630E-05 + Pulay + GGA : 0.854530E-01 -0.135418E+00 -0.143024E+02 + Van der Waals : -0.496378E-04 0.518800E-04 0.884545E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.332005E-02 0.405538E-02 0.149072E-01 + atom # 451 + Hellmann-Feynman : 0.557028E-01 0.321830E-01 -0.151872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497290E-05 0.371990E-05 0.320822E-04 + Hartree pot. SCF incomplete : 0.515823E-06 0.916430E-06 0.152356E-05 + Pulay + GGA : -0.557308E-01 -0.321987E-01 0.150966E+00 + Van der Waals : -0.221994E-04 -0.137801E-04 0.878827E-04 + ---------------------------------------------------------------- + Total forces( 451) : -0.447565E-04 -0.247743E-04 -0.783931E-03 + atom # 452 + Hellmann-Feynman : 0.606686E-02 0.552458E-01 -0.240133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196283E-04 -0.151442E-05 -0.142639E-02 + Hartree pot. SCF incomplete : 0.512417E-06 -0.723079E-06 -0.235835E-05 + Pulay + GGA : -0.626697E-02 -0.525748E-01 0.210671E+00 + Van der Waals : 0.882773E-05 -0.176155E-05 -0.345760E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.171146E-03 0.266698E-02 -0.343482E-01 + atom # 453 + Hellmann-Feynman : 0.261355E-01 0.141095E-01 -0.665868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125963E-06 0.477709E-05 -0.251653E-03 + Hartree pot. SCF incomplete : 0.772214E-06 0.449372E-06 0.220434E-05 + Pulay + GGA : -0.252173E-01 -0.136844E-01 0.648148E+00 + Van der Waals : 0.226379E-04 0.108277E-04 -0.295387E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.941446E-03 0.441172E-03 -0.182656E-01 + atom # 454 + Hellmann-Feynman : 0.553220E-01 0.319901E-01 0.407632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124757E-04 0.729816E-05 0.502820E-04 + Hartree pot. SCF incomplete : 0.621776E-05 0.300642E-05 0.622980E-05 + Pulay + GGA : -0.553339E-01 -0.319830E-01 -0.409984E+00 + Van der Waals : 0.183651E-04 0.523637E-05 -0.321775E-03 + ---------------------------------------------------------------- + Total forces( 454) : 0.251757E-04 0.225614E-04 -0.261647E-02 + atom # 455 + Hellmann-Feynman : 0.359179E-01 0.242492E-01 0.462661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162138E-04 -0.841035E-07 0.189096E-03 + Hartree pot. SCF incomplete : -0.156620E-05 -0.157212E-05 -0.424727E-05 + Pulay + GGA : -0.359481E-01 -0.241831E-01 -0.463935E+00 + Van der Waals : 0.255714E-04 -0.312538E-04 -0.218074E-03 + ---------------------------------------------------------------- + Total forces( 455) : 0.100574E-04 0.332268E-04 -0.130727E-02 + atom # 456 + Hellmann-Feynman : 0.595441E-01 -0.364705E-01 -0.414614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362864E-05 -0.207137E-05 -0.116749E-03 + Hartree pot. SCF incomplete : 0.749739E-06 -0.660973E-07 0.679046E-05 + Pulay + GGA : -0.595569E-01 0.364517E-01 0.412358E+00 + Van der Waals : 0.142165E-04 0.241369E-04 0.383313E-03 + ---------------------------------------------------------------- + Total forces( 456) : 0.576493E-05 0.312204E-05 -0.198292E-02 + atom # 457 + Hellmann-Feynman : -0.158223E-03 -0.101904E-03 0.582164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.827784E-05 0.389596E-05 0.362912E-03 + Hartree pot. SCF incomplete : -0.221837E-05 -0.891044E-06 0.254825E-05 + Pulay + GGA : 0.339705E-03 0.247808E-03 -0.586439E+00 + Van der Waals : 0.708010E-04 0.227421E-04 0.246682E-03 + ---------------------------------------------------------------- + Total forces( 457) : 0.258343E-03 0.171651E-03 -0.366355E-02 + atom # 458 + Hellmann-Feynman : 0.212754E-01 0.213519E-01 -0.417762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.829619E-05 -0.108776E-04 -0.237173E-03 + Hartree pot. SCF incomplete : 0.786460E-05 0.987172E-05 0.272687E-05 + Pulay + GGA : -0.212351E-01 -0.214196E-01 0.414483E+00 + Van der Waals : 0.853712E-04 -0.303533E-04 0.167736E-03 + ---------------------------------------------------------------- + Total forces( 458) : 0.125221E-03 -0.990498E-04 -0.334640E-02 + atom # 459 + Hellmann-Feynman : 0.308290E-01 -0.154489E-01 0.186578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105942E-04 0.136022E-04 -0.180096E-03 + Hartree pot. SCF incomplete : 0.566043E-06 0.593384E-05 -0.989713E-05 + Pulay + GGA : -0.307252E-01 0.154688E-01 -0.190157E+00 + Van der Waals : 0.696190E-04 0.226671E-04 -0.274100E-04 + ---------------------------------------------------------------- + Total forces( 459) : 0.184610E-03 0.620821E-04 -0.379646E-02 + atom # 460 + Hellmann-Feynman : 0.113915E+00 0.657629E-01 -0.143055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243797E-03 0.180339E-03 0.596281E-02 + Hartree pot. SCF incomplete : 0.219645E-05 -0.589486E-06 0.250841E-05 + Pulay + GGA : -0.114225E+00 -0.658992E-01 0.143852E+02 + Van der Waals : 0.981824E-04 0.479119E-05 -0.885611E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.335061E-04 0.481948E-04 -0.290588E-02 + atom # 461 + Hellmann-Feynman : 0.643397E-01 -0.332291E-01 0.235799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371559E-05 -0.473060E-04 0.204285E-02 + Hartree pot. SCF incomplete : -0.259002E-06 0.139245E-05 -0.157244E-05 + Pulay + GGA : -0.641760E-01 0.334916E-01 -0.244283E+00 + Van der Waals : -0.841909E-04 0.836543E-04 0.267525E-02 + ---------------------------------------------------------------- + Total forces( 461) : 0.829655E-04 0.300168E-03 -0.376817E-02 + atom # 462 + Hellmann-Feynman : 0.646219E-02 0.217234E-01 -0.190188E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.739089E-03 0.335464E-03 -0.657231E-02 + Hartree pot. SCF incomplete : 0.120819E-05 0.496867E-06 -0.200709E-05 + Pulay + GGA : -0.714040E-02 -0.214724E-01 0.196218E+01 + Van der Waals : 0.870737E-05 0.205808E-03 -0.583323E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.707956E-04 0.792812E-03 -0.460307E-02 + atom # 463 + Hellmann-Feynman : 0.624078E-01 -0.596496E-01 0.190948E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710326E-04 0.356286E-03 0.524188E-02 + Hartree pot. SCF incomplete : 0.119875E-05 0.541164E-06 -0.144345E-05 + Pulay + GGA : -0.604613E-01 0.563899E-01 -0.191972E+01 + Van der Waals : 0.248511E-04 -0.209733E-04 0.585735E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.204365E-02 -0.292383E-02 0.535695E-01 + atom # 464 + Hellmann-Feynman : 0.764374E-01 -0.146696E+00 0.142317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146997E-03 0.284998E-03 -0.271815E-02 + Hartree pot. SCF incomplete : -0.147180E-05 0.475292E-06 0.235145E-05 + Pulay + GGA : -0.744227E-01 0.141512E+00 -0.143025E+02 + Van der Waals : -0.162749E-04 -0.379019E-05 0.884540E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.184998E-02 -0.490207E-02 0.149129E-01 + atom # 465 + Hellmann-Feynman : 0.623844E-01 0.328787E-01 -0.163264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113873E-04 -0.566977E-05 0.173480E-04 + Hartree pot. SCF incomplete : 0.176831E-05 -0.519104E-06 0.203466E-05 + Pulay + GGA : -0.623322E-01 -0.329136E-01 0.162311E+00 + Van der Waals : 0.169515E-05 0.250882E-04 0.123535E-03 + ---------------------------------------------------------------- + Total forces( 465) : 0.443104E-04 -0.159871E-04 -0.810050E-03 + atom # 466 + Hellmann-Feynman : 0.508398E-01 -0.222928E-01 -0.240219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.855187E-05 0.177688E-04 -0.142626E-02 + Hartree pot. SCF incomplete : 0.459802E-06 0.232941E-06 -0.271883E-05 + Pulay + GGA : -0.485922E-01 0.207236E-01 0.210755E+00 + Van der Waals : 0.322946E-05 0.843824E-05 -0.345860E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.225982E-02 -0.154271E-02 -0.343512E-01 + atom # 467 + Hellmann-Feynman : 0.252949E-01 0.155677E-01 -0.665931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395984E-05 -0.202541E-05 -0.251523E-03 + Hartree pot. SCF incomplete : -0.682535E-06 0.132174E-06 0.167882E-05 + Pulay + GGA : -0.244374E-01 -0.150316E-01 0.648209E+00 + Van der Waals : 0.207672E-04 0.142473E-04 -0.296163E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.881554E-03 0.548461E-03 -0.182681E-01 + atom # 468 + Hellmann-Feynman : 0.524970E-01 0.220061E-01 0.426953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.898561E-05 0.417167E-05 0.115940E-03 + Hartree pot. SCF incomplete : 0.380967E-05 -0.102822E-05 -0.379881E-05 + Pulay + GGA : -0.524831E-01 -0.219496E-01 -0.429408E+00 + Van der Waals : -0.109386E-04 0.847773E-04 -0.363160E-03 + ---------------------------------------------------------------- + Total forces( 468) : -0.220821E-05 0.144459E-03 -0.270595E-02 + atom # 469 + Hellmann-Feynman : 0.389521E-01 0.190307E-01 0.462678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.775246E-05 0.150602E-04 0.189374E-03 + Hartree pot. SCF incomplete : -0.164720E-05 0.600715E-07 -0.427620E-05 + Pulay + GGA : -0.389125E-01 -0.190868E-01 -0.463952E+00 + Van der Waals : -0.119819E-04 0.353580E-04 -0.220035E-03 + ---------------------------------------------------------------- + Total forces( 469) : 0.337321E-04 -0.559237E-05 -0.130948E-02 + atom # 470 + Hellmann-Feynman : -0.186778E-02 0.698534E-01 -0.414654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213838E-06 0.471038E-05 -0.115673E-03 + Hartree pot. SCF incomplete : -0.572840E-06 0.959024E-06 0.674699E-05 + Pulay + GGA : 0.183928E-02 -0.698491E-01 0.412395E+00 + Van der Waals : 0.321750E-04 -0.268709E-05 0.381709E-03 + ---------------------------------------------------------------- + Total forces( 470) : 0.331613E-05 0.729448E-05 -0.198613E-02 + atom # 471 + Hellmann-Feynman : -0.246987E-01 0.719836E-01 0.765711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217199E-04 -0.134318E-04 0.224782E-03 + Hartree pot. SCF incomplete : 0.136877E-05 0.822759E-06 0.121578E-05 + Pulay + GGA : 0.247090E-01 -0.721526E-01 -0.770401E+00 + Van der Waals : 0.447941E-04 0.704453E-04 0.253846E-03 + ---------------------------------------------------------------- + Total forces( 471) : 0.781906E-04 -0.111126E-03 -0.420988E-02 + atom # 472 + Hellmann-Feynman : 0.291198E-01 0.785113E-02 -0.417715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121674E-04 -0.253374E-05 -0.237047E-03 + Hartree pot. SCF incomplete : 0.119083E-04 0.216333E-07 0.415558E-05 + Pulay + GGA : -0.291735E-01 -0.774060E-02 0.414441E+00 + Van der Waals : 0.215366E-04 0.685541E-04 0.158626E-03 + ---------------------------------------------------------------- + Total forces( 472) : -0.324404E-04 0.176579E-03 -0.334763E-02 + atom # 473 + Hellmann-Feynman : 0.195504E-02 0.345020E-01 0.186580E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186523E-04 0.775125E-06 -0.180100E-03 + Hartree pot. SCF incomplete : 0.626368E-05 -0.242079E-05 -0.840257E-05 + Pulay + GGA : -0.192207E-02 -0.343606E-01 -0.190152E+00 + Van der Waals : 0.723095E-04 0.161452E-04 -0.354711E-04 + ---------------------------------------------------------------- + Total forces( 473) : 0.130200E-03 0.155848E-03 -0.379525E-02 + atom # 474 + Hellmann-Feynman : -0.856059E-02 0.123086E+00 -0.142713E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132427E-02 0.914615E-03 0.903643E-02 + Hartree pot. SCF incomplete : -0.135089E-05 0.149730E-05 0.216616E-05 + Pulay + GGA : 0.764980E-02 -0.126426E+00 0.143470E+02 + Van der Waals : -0.106330E-03 0.559638E-03 -0.877686E-01 + ---------------------------------------------------------------- + Total forces( 474) : 0.305801E-03 -0.186492E-02 -0.296873E-02 + atom # 475 + Hellmann-Feynman : 0.347688E-02 0.722002E-01 0.235855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396914E-04 0.253524E-04 0.204191E-02 + Hartree pot. SCF incomplete : 0.941339E-06 -0.108553E-05 0.277062E-06 + Pulay + GGA : -0.317401E-02 -0.721276E-01 -0.244357E+00 + Van der Waals : 0.156695E-04 -0.138047E-03 0.269070E-02 + ---------------------------------------------------------------- + Total forces( 475) : 0.279790E-03 -0.412106E-04 -0.376946E-02 + atom # 476 + Hellmann-Feynman : 0.222240E-01 -0.560669E-02 -0.190199E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.644162E-03 0.490430E-03 -0.656796E-02 + Hartree pot. SCF incomplete : -0.190363E-05 0.120331E-05 -0.696276E-06 + Pulay + GGA : -0.222929E-01 0.485926E-02 0.196227E+01 + Van der Waals : 0.136964E-03 -0.459847E-04 -0.583186E-01 + ---------------------------------------------------------------- + Total forces( 476) : 0.710265E-03 -0.301781E-03 -0.460430E-02 + atom # 477 + Hellmann-Feynman : 0.317915E-06 -0.168001E+00 0.195911E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.797150E-08 0.359192E-03 0.485547E-02 + Hartree pot. SCF incomplete : 0.150554E-06 -0.308653E-07 -0.195729E-05 + Pulay + GGA : -0.276622E-06 0.160706E+00 -0.197033E+01 + Van der Waals : 0.397998E-04 -0.104662E-04 0.584902E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.399996E-04 -0.694669E-02 0.521213E-01 + atom # 478 + Hellmann-Feynman : 0.100322E+00 -0.125869E+00 0.144631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223090E-03 0.657605E-03 -0.120196E-02 + Hartree pot. SCF incomplete : 0.663600E-07 0.353284E-06 0.321360E-05 + Pulay + GGA : -0.963132E-01 0.120076E+00 -0.145243E+02 + Van der Waals : -0.110747E-04 -0.421699E-04 0.885176E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.377447E-02 -0.517661E-02 0.261371E-01 + atom # 479 + Hellmann-Feynman : 0.200398E-04 0.162892E-01 -0.473602E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101733E-07 -0.302167E-04 0.824264E-05 + Hartree pot. SCF incomplete : -0.109629E-05 -0.428317E-06 0.165474E-06 + Pulay + GGA : -0.190968E-04 -0.163524E-01 0.465402E-01 + Van der Waals : -0.731287E-07 0.375547E-04 0.411472E-04 + ---------------------------------------------------------------- + Total forces( 479) : -0.216265E-06 -0.562895E-04 -0.770350E-03 + atom # 480 + Hellmann-Feynman : -0.757015E-05 -0.138374E-01 -0.159083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170759E-08 -0.315306E-04 -0.144183E-02 + Hartree pot. SCF incomplete : -0.472871E-07 0.536446E-06 -0.199014E-05 + Pulay + GGA : 0.721768E-05 0.132094E-01 0.132467E+00 + Van der Waals : 0.517660E-07 -0.420124E-05 -0.344040E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.346280E-06 -0.663236E-03 -0.314997E-01 + atom # 481 + Hellmann-Feynman : 0.408312E-01 -0.406015E-01 -0.673672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247660E-05 -0.264882E-04 -0.253934E-03 + Hartree pot. SCF incomplete : 0.159856E-06 -0.413449E-06 0.366033E-06 + Pulay + GGA : -0.393169E-01 0.392332E-01 0.653335E+00 + Van der Waals : 0.466383E-05 0.689634E-05 -0.292517E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.152156E-02 -0.138833E-02 -0.208837E-01 + atom # 482 + Hellmann-Feynman : -0.362146E-05 0.956325E-01 0.510457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169854E-07 -0.869292E-05 0.128083E-03 + Hartree pot. SCF incomplete : -0.414195E-06 0.275816E-05 -0.473783E-05 + Pulay + GGA : 0.402398E-05 -0.954195E-01 -0.512851E+00 + Van der Waals : -0.244106E-06 0.160857E-05 -0.439212E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.272770E-06 0.208651E-03 -0.271059E-02 + atom # 483 + Hellmann-Feynman : -0.898224E-05 0.367281E-01 0.503907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118024E-07 0.150115E-04 0.201025E-03 + Hartree pot. SCF incomplete : 0.628205E-06 0.116921E-05 -0.350021E-06 + Pulay + GGA : 0.794021E-05 -0.368603E-01 -0.505427E+00 + Van der Waals : -0.233721E-06 0.671214E-04 -0.234972E-03 + ---------------------------------------------------------------- + Total forces( 483) : -0.659350E-06 -0.488432E-04 -0.155359E-02 + atom # 484 + Hellmann-Feynman : 0.549146E-01 0.483148E-01 -0.487747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136852E-04 0.269936E-05 -0.110679E-03 + Hartree pot. SCF incomplete : -0.114288E-05 0.491064E-06 0.472927E-05 + Pulay + GGA : -0.548321E-01 -0.483344E-01 0.485167E+00 + Van der Waals : -0.294297E-04 0.163454E-04 0.405898E-03 + ---------------------------------------------------------------- + Total forces( 484) : 0.382007E-04 0.164324E-07 -0.227998E-02 + atom # 485 + Hellmann-Feynman : -0.152872E-04 -0.495569E-01 0.817520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337919E-07 0.139537E-04 0.268537E-03 + Hartree pot. SCF incomplete : 0.372800E-05 0.442307E-05 0.411779E-05 + Pulay + GGA : 0.896091E-05 0.501066E-01 -0.818681E+00 + Van der Waals : 0.129591E-05 0.381078E-03 0.476517E-03 + ---------------------------------------------------------------- + Total forces( 485) : -0.126854E-05 0.949129E-03 -0.411329E-03 + atom # 486 + Hellmann-Feynman : -0.174196E-04 -0.166019E-01 -0.496059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.329866E-07 -0.108012E-04 -0.214760E-03 + Hartree pot. SCF incomplete : -0.307094E-06 -0.173460E-06 0.731927E-05 + Pulay + GGA : 0.185628E-04 0.167576E-01 0.492972E+00 + Van der Waals : 0.142576E-06 0.198687E-03 0.272327E-03 + ---------------------------------------------------------------- + Total forces( 486) : 0.945719E-06 0.343470E-03 -0.302205E-02 + atom # 487 + Hellmann-Feynman : 0.259432E-01 0.222882E-01 0.157329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298461E-05 -0.904724E-05 -0.173797E-03 + Hartree pot. SCF incomplete : 0.102730E-05 -0.190703E-06 -0.303252E-06 + Pulay + GGA : -0.262598E-01 -0.217915E-01 -0.159710E+00 + Van der Waals : 0.263975E-04 0.194746E-03 0.216179E-03 + ---------------------------------------------------------------- + Total forces( 487) : -0.286229E-03 0.682233E-03 -0.233933E-02 + atom # 488 + Hellmann-Feynman : -0.380868E-03 0.114883E+01 -0.136824E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395697E-05 0.597809E-02 0.610473E-02 + Hartree pot. SCF incomplete : -0.170406E-05 -0.869099E-06 0.158736E-05 + Pulay + GGA : 0.443065E-03 -0.116635E+01 0.137544E+02 + Van der Waals : -0.584141E-04 0.113269E-01 -0.792973E-01 + ---------------------------------------------------------------- + Total forces( 488) : -0.187786E-05 -0.220649E-03 -0.126284E-02 + atom # 489 + Hellmann-Feynman : 0.178864E-04 0.175740E+00 0.214028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366610E-07 -0.283578E-03 0.173125E-02 + Hartree pot. SCF incomplete : 0.104579E-05 0.523732E-06 -0.449986E-06 + Pulay + GGA : -0.187672E-04 -0.176293E+00 -0.222838E+00 + Van der Waals : 0.195353E-06 -0.531551E-04 0.256172E-02 + ---------------------------------------------------------------- + Total forces( 489) : 0.323621E-06 -0.888426E-03 -0.451779E-02 + atom # 490 + Hellmann-Feynman : -0.103060E+00 0.238618E+00 -0.198641E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137157E-02 0.126825E-02 -0.854535E-02 + Hartree pot. SCF incomplete : 0.148572E-05 0.139515E-05 0.213612E-05 + Pulay + GGA : 0.101599E+00 -0.241885E+00 0.204866E+01 + Van der Waals : 0.217401E-03 0.475968E-03 -0.572479E-01 + ---------------------------------------------------------------- + Total forces( 490) : 0.129397E-03 -0.152149E-02 -0.354174E-02 + atom # 491 + Hellmann-Feynman : -0.108455E+00 -0.624434E-01 0.197221E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112110E-03 0.457293E-04 0.458045E-02 + Hartree pot. SCF incomplete : 0.573238E-06 0.805540E-06 -0.113500E-05 + Pulay + GGA : 0.106000E+00 0.610221E-01 -0.198311E+01 + Van der Waals : 0.642318E-04 -0.910068E-05 0.584506E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.227827E-02 -0.138393E-02 0.521308E-01 + atom # 492 + Hellmann-Feynman : -0.263545E-04 -0.101733E+00 0.146420E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702930E-08 0.504975E-03 0.615556E-03 + Hartree pot. SCF incomplete : 0.892012E-06 0.151667E-05 0.797017E-06 + Pulay + GGA : 0.245199E-04 0.972906E-01 -0.146986E+02 + Van der Waals : -0.377140E-04 -0.148108E-04 0.885873E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.386495E-04 -0.395057E-02 0.325370E-01 + atom # 493 + Hellmann-Feynman : -0.140690E+00 -0.812405E-01 -0.107452E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333649E-04 -0.185379E-04 -0.228170E-04 + Hartree pot. SCF incomplete : -0.175840E-05 0.730912E-06 0.339478E-07 + Pulay + GGA : 0.140631E+00 0.812034E-01 0.976684E-02 + Van der Waals : 0.112149E-03 0.664043E-04 0.892668E-04 + ---------------------------------------------------------------- + Total forces( 493) : 0.182557E-04 0.115026E-04 -0.911864E-03 + atom # 494 + Hellmann-Feynman : -0.119729E-01 -0.773907E-01 -0.184353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144574E-04 -0.137929E-04 -0.145551E-02 + Hartree pot. SCF incomplete : 0.688539E-06 0.276262E-06 -0.206255E-05 + Pulay + GGA : 0.107276E-01 0.741015E-01 0.153251E+00 + Van der Waals : -0.412177E-05 -0.268971E-05 -0.343233E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.126314E-02 -0.330545E-02 -0.359916E-01 + atom # 495 + Hellmann-Feynman : -0.665337E-05 -0.912948E-01 -0.731159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209043E-08 -0.287849E-06 -0.263605E-03 + Hartree pot. SCF incomplete : 0.334598E-06 -0.786900E-07 0.135619E-05 + Pulay + GGA : 0.584414E-05 0.878288E-01 0.706236E+00 + Van der Waals : -0.868986E-07 -0.175938E-04 -0.304713E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.563629E-06 -0.348399E-02 -0.254894E-01 + atom # 496 + Hellmann-Feynman : -0.837783E-02 -0.482761E-02 0.534569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940601E-05 -0.470065E-05 0.121716E-03 + Hartree pot. SCF incomplete : 0.169370E-06 0.168567E-05 -0.338953E-05 + Pulay + GGA : 0.837266E-02 0.482573E-02 -0.537280E+00 + Van der Waals : 0.265383E-04 0.247230E-04 -0.372584E-03 + ---------------------------------------------------------------- + Total forces( 496) : 0.121313E-04 0.198360E-04 -0.296453E-02 + atom # 497 + Hellmann-Feynman : -0.284739E-02 -0.348146E-01 0.488888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538102E-05 -0.124416E-05 0.210695E-03 + Hartree pot. SCF incomplete : 0.617976E-07 -0.139818E-05 -0.133564E-05 + Pulay + GGA : 0.280363E-02 0.347879E-01 -0.490562E+00 + Van der Waals : 0.135055E-04 0.539746E-04 -0.184647E-03 + ---------------------------------------------------------------- + Total forces( 497) : -0.248100E-04 0.246569E-04 -0.164921E-02 + atom # 498 + Hellmann-Feynman : -0.528371E-05 -0.414762E-01 -0.529263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373046E-08 -0.105684E-04 -0.133743E-03 + Hartree pot. SCF incomplete : 0.152154E-06 -0.137415E-05 0.636446E-05 + Pulay + GGA : 0.484770E-05 0.413672E-01 0.526444E+00 + Van der Waals : 0.699952E-07 0.525332E-04 0.479275E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.210131E-06 -0.684586E-04 -0.246698E-02 + atom # 499 + Hellmann-Feynman : -0.177626E+00 -0.102646E+00 0.690152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143120E-04 0.123329E-04 0.359613E-03 + Hartree pot. SCF incomplete : 0.251528E-05 0.111283E-05 0.674559E-06 + Pulay + GGA : 0.178672E+00 0.103209E+00 -0.689128E+00 + Van der Waals : 0.218254E-03 0.178865E-03 0.397939E-03 + ---------------------------------------------------------------- + Total forces( 499) : 0.128128E-02 0.755172E-03 0.178181E-02 + atom # 500 + Hellmann-Feynman : 0.166245E-01 0.597749E-01 -0.496897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.830115E-05 0.293659E-04 -0.224838E-03 + Hartree pot. SCF incomplete : -0.625816E-06 0.286813E-05 0.420917E-05 + Pulay + GGA : -0.165161E-01 -0.595388E-01 0.494071E+00 + Van der Waals : -0.725142E-05 0.366402E-04 0.283003E-03 + ---------------------------------------------------------------- + Total forces( 500) : 0.922386E-04 0.304896E-03 -0.276384E-02 + atom # 501 + Hellmann-Feynman : -0.304286E-05 -0.468505E-01 0.127942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160718E-08 0.388883E-04 -0.146081E-03 + Hartree pot. SCF incomplete : 0.737231E-06 0.323609E-05 -0.372953E-06 + Pulay + GGA : 0.608694E-06 0.471655E-01 -0.129092E+00 + Van der Waals : 0.511816E-06 0.172452E-03 0.111499E-03 + ---------------------------------------------------------------- + Total forces( 501) : -0.118352E-05 0.529541E-03 -0.118564E-02 + atom # 502 + Hellmann-Feynman : 0.455795E+01 0.263131E+01 -0.519955E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100898E-01 -0.579379E-02 0.166873E-01 + Hartree pot. SCF incomplete : 0.368336E-05 0.484882E-05 0.349150E-05 + Pulay + GGA : -0.453464E+01 -0.261773E+01 0.529505E+01 + Van der Waals : 0.181264E-03 -0.362863E-04 -0.863419E-01 + ---------------------------------------------------------------- + Total forces( 502) : 0.134035E-01 0.775436E-02 0.258472E-01 + atom # 503 + Hellmann-Feynman : -0.197177E+00 -0.193957E+00 0.270899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175582E-03 0.267057E-04 0.205896E-02 + Hartree pot. SCF incomplete : -0.306257E-06 -0.813661E-06 -0.213561E-05 + Pulay + GGA : 0.198434E+00 0.194254E+00 -0.274313E+00 + Van der Waals : 0.305233E-03 0.533303E-03 0.299225E-02 + ---------------------------------------------------------------- + Total forces( 503) : 0.138643E-02 0.856646E-03 0.163465E-02 + atom # 504 + Hellmann-Feynman : 0.107064E-03 0.118333E+00 -0.244890E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443970E-06 0.103448E-02 -0.131968E-01 + Hartree pot. SCF incomplete : 0.234288E-05 -0.220376E-05 0.343592E-05 + Pulay + GGA : -0.756707E-04 -0.124512E+00 0.250987E+01 + Van der Waals : -0.321381E-04 0.383221E-02 -0.419725E-01 + ---------------------------------------------------------------- + Total forces( 504) : 0.115402E-05 -0.131443E-02 0.580536E-02 + atom # 505 + Hellmann-Feynman : -0.298499E-03 -0.369935E-03 -0.667549E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326541E-06 0.595251E-04 0.152183E-01 + Hartree pot. SCF incomplete : -0.457582E-05 0.300026E-05 -0.177365E-05 + Pulay + GGA : 0.321552E-03 0.341037E-03 0.664382E+01 + Van der Waals : 0.684038E-05 0.227191E-05 -0.942554E-01 + ---------------------------------------------------------------- + Total forces( 505) : 0.249910E-04 0.358990E-04 -0.110716E+00 + atom # 506 + Hellmann-Feynman : -0.142464E-03 -0.210880E-03 0.992157E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.774713E-05 0.154809E-04 -0.532255E+00 + Hartree pot. SCF incomplete : -0.712771E-06 0.411391E-06 0.775696E-05 + Pulay + GGA : 0.130998E-03 0.212517E-03 -0.937758E+01 + Van der Waals : 0.144009E-06 -0.807524E-07 -0.138613E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.428824E-05 0.174491E-04 -0.212058E-02 + atom # 507 + Hellmann-Feynman : -0.699353E-06 0.235753E-04 0.145050E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316295E-05 -0.296808E-04 -0.385450E-01 + Hartree pot. SCF incomplete : -0.102114E-05 0.611394E-06 -0.484966E-05 + Pulay + GGA : 0.846621E-05 0.102378E-03 -0.136476E+01 + Van der Waals : 0.105108E-06 -0.236654E-05 -0.281059E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.100138E-04 0.945174E-04 0.190795E-01 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 93.880 s, Wall clock time: 93.871 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116811769E+08 eV + | Total energy corrected : -0.228525116858576E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525116905384E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 0.153849557297057E-06 -0.196251710704510E-04 -0.912512000486433E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 -0.160604517334378E-05 -0.574190204592127E-05 -0.295946418796175E-02 + | 7 -0.624786218411383E-07 0.233149603968357E-05 -0.153279180145640E-02 + | 8 0.639797070902994E-04 0.402342713440856E-04 -0.246189370021848E-02 + | 9 -0.113346199250621E-05 -0.144920405765208E-02 0.178879869708053E-02 + | 10 -0.988535095483963E-06 0.162240174050386E-04 -0.277894385324720E-02 + | 11 -0.456694679492462E-03 -0.249223059897377E-03 -0.118405192255269E-02 + | 12 0.232470830568879E-05 -0.154503061373596E-01 0.258762332220293E-01 + | 13 0.694048876667402E-06 0.287778220385292E-04 0.569072337322752E-02 + | 14 0.115807633297237E-02 0.694884331190169E-03 0.582194179124743E-02 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 -0.293941823581230E-04 -0.975971468233665E-05 -0.785266596661002E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 0.347122401144561E-04 0.332663139253961E-04 -0.269168340626628E-02 + | 21 0.311052351884539E-04 0.119025307321003E-04 -0.164976796302146E-02 + | 22 -0.106104218165872E-06 0.732593968251742E-04 -0.232373302606035E-02 + | 23 0.255818262465789E-03 -0.180596643220963E-02 -0.528376970434634E-03 + | 24 0.204123509763087E-03 -0.220558908354023E-03 -0.277222887632077E-02 + | 25 -0.172606168749466E-05 -0.999283591895585E-03 -0.127448028827722E-02 + | 26 -0.159923192333926E-02 0.104831448309455E-02 -0.472477374004837E-03 + | 27 0.554664015620145E-04 -0.159133667979262E-02 0.162970505177519E-02 + | 28 0.241258407442484E-05 0.698740325098613E-03 0.911136678653832E-03 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 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decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 13394.074 s 13406.304 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.110716E+00 eV/A. + Maximum force component is 0.110716E+00 eV/A. + Present geometry is not yet converged. + + Relaxation step number 6: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -4.61E-03 eV / -2.70E-03 eV = 1.7061 + | Harmonic / expected gain: -3.81E-03 eV / -2.70E-03 eV = 1.4113 + * True gain / number of atoms: -9.08E-06 eV + | Hessian eigenvalues (eV/A^2): 4.40E-01 ... 2.70E+02 + | Use Quasi-Newton step of length |H^-1 F| = 7.68E-02 A. + Finished advancing geometry + | Time : 0.560 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000043 1.46875424 10.38088607 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000148 1.46856737 16.59994508 Cu + atom -0.00000045 0.00000306 12.45601699 Cu + atom 1.27173225 0.73424471 14.52666097 Cu + atom -0.00000712 1.47049047 22.81344897 Cu + atom -0.00000232 0.00004409 18.66907674 Cu + atom 1.27211566 0.73453453 20.74249719 Cu + atom 0.00004518 1.47293995 29.02417550 Cu + atom -0.00000909 0.00014163 24.87403995 Cu + atom 1.27037321 0.73360711 26.93247762 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 Cu + atom -1.27161803 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0.88884079 0.19386863 Cu + atom_frac 0.88854856 0.94427955 0.27127331 Cu + atom_frac 0.83312990 0.83327534 0.23257413 Cu + atom_frac 0.94449823 0.88899793 0.25172304 Cu + atom_frac 0.00001181 0.00001683 0.28958814 Cu + atom_frac 0.00000821 0.00001705 0.31737107 O + atom_frac 0.00001068 0.00001909 0.30668635 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 095158.177 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5566 + | Number of centers in hartree multipole : 3560 + | Number of centers in electron density summation: 3060 + | Number of centers in basis integrals : 3193 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3060 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109892788 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165421 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 69.902 + | Standard deviation of batch sizes: 21.676 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 36965.94 kbyte instead of 81561.99 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8190201 + | Numerical average free-atom electrostatic potential : -6.17406959 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032212600 + | Charge integration error : 0.0032212600 + | Normalization factor for density and gradient : 0.9999997803 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032212600 + | Charge integration error : 0.0032212600 + | Normalization factor for density and gradient : 0.9999997803 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2054 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7751831 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9578.342 s, elapsed 12942.339 s + | Time get_set_sparse_local_matrix_scalapack: 1.180301 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.073 s + Finished Gram-Schmidt orthonormalization + | Time : 9.541 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.680 s 77.685 s + | Boundary condition initialization : 2.840 s 2.837 s + | Integration : 38.990 s 38.494 s + | Grid partitioning : 9.607 s 9.606 s + | Preloading free-atom quantities on grid : 7.686 s 7.687 s + | Free-atom superposition energy : 0.522 s 0.522 s + | K.-S. eigenvector reorthonormalization : 9.551 s 9.544 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.444 s + | Time get_set_full_local_matrix_scalapack: 1.858664 s + Time summed over all CPUs for getting density from density matrix: real work 17934.419 s, elapsed 26122.657 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = -7.275958E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.001 s 56.001 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 095411.865 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : -0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.343819E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148051E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.344135E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00651741 eV/Angstrom + | Dipole correction potential jump : -0.69731456 eV + Time summed over all CPUs for potential: real work 4263.274 s, elapsed 18334.832 s + | RMS charge density error from multipole expansion : 0.436138E-01 + | Average real-space part of the electrostatic potential : -0.24501197 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.058 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11644.788 s, elapsed 14283.658 s + | Time get_set_full_local_matrix_scalapack: 1.606742 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.067 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in 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9938 0.00000 0.873804 23.77741 + 9939 0.00000 0.874031 23.78359 + 9940 0.00000 0.874333 23.79180 + 9941 0.00000 0.874508 23.79657 + 9942 0.00000 0.874939 23.80829 + 9943 0.00000 0.876944 23.86287 + 9944 0.00000 0.876948 23.86296 + 9945 0.00000 0.876987 23.86402 + 9946 0.00000 0.877275 23.87187 + 9947 0.00000 0.877340 23.87364 + 9948 0.00000 0.878163 23.89603 + 9949 0.00000 0.878338 23.90081 + 9950 0.00000 0.878391 23.90223 + 9951 0.00000 0.878506 23.90537 + 9952 0.00000 0.878892 23.91588 + 9953 0.00000 0.878961 23.91775 + 9954 0.00000 0.879199 23.92423 + 9955 0.00000 0.879202 23.92432 + 9956 0.00000 0.879393 23.92950 + 9957 0.00000 0.880371 23.95612 + 9958 0.00000 0.881865 23.99676 + 9959 0.00000 0.882029 24.00124 + 9960 0.00000 0.883409 24.03879 + 9961 0.00000 0.885463 24.09467 + 9962 0.00000 0.885468 24.09482 + 9963 0.00000 0.885544 24.09687 + 9964 0.00000 0.885561 24.09733 + 9965 0.00000 0.885781 24.10333 + 9966 0.00000 0.885859 24.10544 + 9967 0.00000 0.886036 24.11028 + 9968 0.00000 0.886155 24.11351 + 9969 0.00000 0.886191 24.11447 + 9970 0.00000 0.886281 24.11695 + 9971 0.00000 0.886390 24.11990 + 9972 0.00000 0.887096 24.13912 + 9973 0.00000 0.888728 24.18353 + 9974 0.00000 0.888908 24.18842 + 9975 0.00000 0.890576 24.23382 + 9976 0.00000 0.890998 24.24528 + 9977 0.00000 0.891381 24.25571 + 9978 0.00000 0.891770 24.26630 + 9979 0.00000 0.891859 24.26871 + 9980 0.00000 0.892574 24.28819 + 9981 0.00000 0.892759 24.29322 + 9982 0.00000 0.893183 24.30475 + 9983 0.00000 0.893280 24.30740 + 9984 0.00000 0.893390 24.31039 + 9985 0.00000 0.893683 24.31836 + 9986 0.00000 0.893889 24.32396 + 9987 0.00000 0.894276 24.33450 + 9988 0.00000 0.894383 24.33741 + 9989 0.00000 0.895152 24.35833 + 9990 0.00000 0.895614 24.37089 + 9991 0.00000 0.895682 24.37274 + 9992 0.00000 0.895705 24.37338 + 9993 0.00000 0.896833 24.40406 + 9994 0.00000 0.897204 24.41417 + 9995 0.00000 0.897316 24.41722 + 9996 0.00000 0.898008 24.43604 + 9997 0.00000 0.898602 24.45221 + 9998 0.00000 0.898627 24.45288 + 9999 0.00000 0.898799 24.45757 + 10000 0.00000 0.898975 24.46236 + 10001 0.00000 0.899249 24.46980 + 10002 0.00000 0.899601 24.47938 + 10003 0.00000 0.899767 24.48391 + 10004 0.00000 0.899922 24.48812 + 10005 0.00000 0.900122 24.49358 + 10006 0.00000 0.900202 24.49575 + 10007 0.00000 0.900365 24.50018 + 10008 0.00000 0.900499 24.50383 + 10009 0.00000 0.900656 24.50810 + 10010 0.00000 0.900838 24.51306 + 10011 0.00000 0.900998 24.51741 + 10012 0.00000 0.901180 24.52235 + 10013 0.00000 0.901214 24.52327 + 10014 0.00000 0.901482 24.53057 + 10015 0.00000 0.901654 24.53525 + 10016 0.00000 0.901965 24.54372 + 10017 0.00000 0.902113 24.54774 + 10018 0.00000 0.902226 24.55082 + 10019 0.00000 0.902379 24.55499 + 10020 0.00000 0.902580 24.56044 + 10021 0.00000 0.902890 24.56889 + 10022 0.00000 0.902920 24.56969 + 10023 0.00000 0.903157 24.57615 + 10024 0.00000 0.903199 24.57729 + 10025 0.00000 0.903377 24.58213 + 10026 0.00000 0.903946 24.59763 + 10027 0.00000 0.903947 24.59766 + 10028 0.00000 0.904070 24.60100 + 10029 0.00000 0.904343 24.60844 + 10030 0.00000 0.904425 24.61066 + 10031 0.00000 0.904833 24.62176 + 10032 0.00000 0.904954 24.62506 + 10033 0.00000 0.905197 24.63166 + 10034 0.00000 0.905571 24.64185 + 10035 0.00000 0.906386 24.66402 + 10036 0.00000 0.906535 24.66806 + 10037 0.00000 0.908253 24.71482 + 10038 0.00000 0.908561 24.72321 + 10039 0.00000 0.908984 24.73470 + 10040 0.00000 0.909054 24.73663 + 10041 0.00000 0.909356 24.74484 + 10042 0.00000 0.909862 24.75860 + 10043 0.00000 0.910103 24.76517 + 10044 0.00000 0.910304 24.77064 + 10045 0.00000 0.910338 24.77154 + 10046 0.00000 0.910675 24.78072 + 10047 0.00000 0.910983 24.78912 + 10048 0.00000 0.911144 24.79350 + 10049 0.00000 0.913131 24.84756 + 10050 0.00000 0.913828 24.86653 + 10051 0.00000 0.914426 24.88281 + 10052 0.00000 0.914464 24.88382 + 10053 0.00000 0.914565 24.88659 + 10054 0.00000 0.914588 24.88721 + 10055 0.00000 0.914730 24.89106 + 10056 0.00000 0.914747 24.89153 + 10057 0.00000 0.914808 24.89319 + 10058 0.00000 0.914844 24.89417 + 10059 0.00000 0.915847 24.92147 + 10060 0.00000 0.916466 24.93831 + 10061 0.00000 0.916666 24.94375 + 10062 0.00000 0.916823 24.94801 + 10063 0.00000 0.917452 24.96514 + 10064 0.00000 0.918259 24.98710 + 10065 0.00000 0.918976 25.00660 + 10066 0.00000 0.919186 25.01231 + 10067 0.00000 0.919648 25.02491 + 10068 0.00000 0.919765 25.02807 + 10069 0.00000 0.920255 25.04140 + 10070 0.00000 0.920494 25.04791 + 10071 0.00000 0.920746 25.05477 + 10072 0.00000 0.921034 25.06262 + 10073 0.00000 0.922089 25.09131 + 10074 0.00000 0.922578 25.10462 + 10075 0.00000 0.922718 25.10843 + 10076 0.00000 0.922809 25.11091 + 10077 0.00000 0.922911 25.11370 + 10078 0.00000 0.922962 25.11508 + 10079 0.00000 0.922970 25.11529 + 10080 0.00000 0.923105 25.11896 + 10081 0.00000 0.923439 25.12805 + 10082 0.00000 0.924004 25.14342 + 10083 0.00000 0.924697 25.16228 + 10084 0.00000 0.925174 25.17525 + 10085 0.00000 0.925306 25.17886 + 10086 0.00000 0.925429 25.18220 + 10087 0.00000 0.926243 25.20435 + 10088 0.00000 0.926609 25.21433 + 10089 0.00000 0.926715 25.21719 + 10090 0.00000 0.926970 25.22415 + 10091 0.00000 0.927208 25.23061 + 10092 0.00000 0.927545 25.23979 + 10093 0.00000 0.927902 25.24951 + 10094 0.00000 0.927915 25.24985 + 10095 0.00000 0.928387 25.26269 + 10096 0.00000 0.928912 25.27699 + 10097 0.00000 0.929225 25.28550 + 10098 0.00000 0.929282 25.28705 + 10099 0.00000 0.929422 25.29086 + 10100 0.00000 0.929788 25.30083 + 10101 0.00000 0.929848 25.30245 + 10102 0.00000 0.930089 25.30900 + 10103 0.00000 0.930119 25.30984 + 10104 0.00000 0.930672 25.32489 + 10105 0.00000 0.930940 25.33218 + 10106 0.00000 0.931200 25.33923 + 10107 0.00000 0.931346 25.34323 + 10108 0.00000 0.931431 25.34553 + 10109 0.00000 0.931688 25.35253 + 10110 0.00000 0.931714 25.35323 + 10111 0.00000 0.931739 25.35392 + 10112 0.00000 0.931784 25.35513 + 10113 0.00000 0.932039 25.36208 + 10114 0.00000 0.932216 25.36688 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.08043932 eV (relative to internal zero) + | Occupation number: 1.56940038 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.07444239 eV (relative to internal zero) + | Occupation number: 0.95221331 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00599693 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00604988 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.52304539 eV + | Potential vacuum level, "lower" slab surface: 0.17426917 eV + | Work function ("upper" slab surface) : 4.55182075 eV + | Work function ("lower" slab surface) : 5.24913531 eV + | VBM (reference: upper vacuum level) : 4.55739392 eV + | CBM (reference: upper vacuum level) : 4.55139700 eV + + Total energy components: + | Sum of eigenvalues : -488764.18912013 Ha -13299950.27997845 eV + | XC energy correction : -34229.91282930 Ha -931443.31939953 eV + | XC potential correction : 44480.46052696 Ha 1210374.91413613 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 1009.79940989 Ha 27478.04001029 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00031573 Ha -0.00859145 eV + | --------------------------- + | Total energy : -839809.51470889 Ha -22852379.61150189 eV + | Total energy, T -> 0 : -839809.51502462 Ha -22852379.62009334 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.51534035 Ha -22852379.62868479 eV + + Derived energy quantities: + | Kinetic energy : 852328.99570533 Ha 23193052.02263647 eV + | Electrostatic energy : -1657908.59758491 Ha -45113988.31473883 eV + | Energy correction for multipole + | error in Hartree potential : -0.08172038 Ha -2.22372457 eV + | Sum of eigenvalues per atom : -26232.64355025 eV + | Total energy (T->0) per atom : -45073.72706133 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72707827 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.828914 s + Time summed over all CPUs for getting density from density matrix: real work 18183.372 s, elapsed 20028.344 s + Integration grid: deviation in total charge ( - N_e) = 1.364242E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1888E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 166.299 s 166.313 s + | Charge density update : 43.864 s 43.869 s + | Density mixing & preconditioning : 0.004 s 0.002 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 35.982 s 35.984 s + | Integration : 28.005 s 28.006 s + | Solution of K.-S. eqns. : 58.247 s 58.258 s + | Total energy evaluation : 0.058 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.829 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 095658.229 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0025474794 + | Charge integration error : 0.0025474794 + | Normalization factor for density and gradient : 0.9999998262 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.295972E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147953E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.296431E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02841907 eV/Angstrom + | Dipole correction potential jump : 3.04062799 eV + Time summed over all CPUs for potential: real work 4146.686 s, elapsed 4496.072 s + | RMS charge density error from multipole expansion : 0.435494E-01 + | Average real-space part of the electrostatic potential : -0.24521368 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11833.003 s, elapsed 13246.565 s + | Time get_set_full_local_matrix_scalapack: 1.947524 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.955 s + Finished solving standard eigenproblem + | Time : 21.508 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.89173801 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90056354 eV (relative to internal zero) + | Occupation number: 1.78801221 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.88453664 eV (relative to internal zero) + | Occupation number: 0.30847481 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01602690 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.43796576 Ha -13298433.21388076 eV + | XC energy correction : -34229.73357006 Ha -931438.44150735 eV + | XC potential correction : 44480.22625869 Ha 1210368.53937231 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 950.89330962 Ha 25875.12346658 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007883 Ha -0.00214520 eV + | --------------------------- + | Total energy : -839812.72466381 Ha -22852466.95881956 eV + | Total energy, T -> 0 : -839812.72474264 Ha -22852466.96096476 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839812.72482148 Ha -22852466.96310996 eV + + Derived energy quantities: + | Kinetic energy : 852323.69045982 Ha 23192907.65956116 eV + | Electrostatic energy : -1657906.68155357 Ha -45113936.17687338 eV + | Energy correction for multipole + | error in Hartree potential : -0.08187198 Ha -2.22784990 eV + | Sum of eigenvalues per atom : -26229.65130943 eV + | Total energy (T->0) per atom : -45073.89933129 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.89933552 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.349 s + | Time get_set_full_local_matrix_scalapack: 1.772655 s + Time summed over all CPUs for getting density from density matrix: real work 18186.114 s, elapsed 20066.019 s + Integration grid: deviation in total charge ( - N_e) = 1.382432E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1082E+01 + | Change of sum of eigenvalues : 0.1517E+04 eV + | Change of total energy : -0.8735E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.138 s 121.104 s + | Charge density update : 43.888 s 43.893 s + | Density mixing & preconditioning : 7.927 s 7.880 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.889 s 8.890 s + | Integration : 25.973 s 25.976 s + | Solution of K.-S. eqns. : 34.320 s 34.325 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 095859.383 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9960667534 + | Charge integration error : -0.0039332466 + | Normalization factor for density and gradient : 1.0000002683 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.511268E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148079E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.511542E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00457383 eV/Angstrom + | Dipole correction potential jump : 0.48936568 eV + Time summed over all CPUs for potential: real work 4146.599 s, elapsed 4495.550 s + | RMS charge density error from multipole expansion : 0.435410E-01 + | Average real-space part of the electrostatic potential : -0.24529132 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.924 s, elapsed 13259.155 s + | Time get_set_full_local_matrix_scalapack: 1.966425 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.991 s + Finished solving standard eigenproblem + | Time : 21.650 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92531446 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92578581 eV (relative to internal zero) + | Occupation number: 1.05314734 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92382661 eV (relative to internal zero) + | Occupation number: 0.83334529 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00195920 eV between HOMO at k-point 4 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00606884 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488675.16883330 Ha -13297527.91472543 eV + | XC energy correction : -34229.67234384 Ha -931436.77545720 eV + | XC potential correction : 44480.14624913 Ha 1210366.36220118 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 921.13507068 Ha 25065.36058484 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00032318 Ha -0.00879415 eV + | --------------------------- + | Total energy : -839809.23255364 Ha -22852371.93366695 eV + | Total energy, T -> 0 : -839809.23287682 Ha -22852371.94246110 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.23320000 Ha -22852371.95125525 eV + + Derived energy quantities: + | Kinetic energy : 852326.86443190 Ha 23192994.02773593 eV + | Electrostatic energy : -1657906.42464170 Ha -45113929.18594567 eV + | Energy correction for multipole + | error in Hartree potential : -0.08179712 Ha -2.22581292 eV + | Sum of eigenvalues per atom : -26227.86570952 eV + | Total energy (T->0) per atom : -45073.71191807 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71193541 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.348 s + | Time get_set_full_local_matrix_scalapack: 1.815956 s + Time summed over all CPUs for getting density from density matrix: real work 18180.063 s, elapsed 20072.633 s + Integration grid: deviation in total charge ( - N_e) = 1.546141E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2382E+01 + | Change of sum of eigenvalues : 0.9053E+03 eV + | Change of total energy : 0.9503E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.346 s 121.312 s + | Charge density update : 43.946 s 43.949 s + | Density mixing & preconditioning : 7.916 s 7.869 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.888 s 8.889 s + | Integration : 25.998 s 26.000 s + | Solution of K.-S. eqns. : 34.459 s 34.464 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 100100.743 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9925798122 + | Charge integration error : -0.0074201878 + | Normalization factor for density and gradient : 1.0000005062 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.415993E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148251E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.415990E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00147498 eV/Angstrom + | Dipole correction potential jump : 0.15781190 eV + Time summed over all CPUs for potential: real work 4147.598 s, elapsed 4484.757 s + | RMS charge density error from multipole expansion : 0.434863E-01 + | Average real-space part of the electrostatic potential : -0.24532839 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11833.304 s, elapsed 13246.867 s + | Time get_set_full_local_matrix_scalapack: 1.966594 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.932 s + Finished solving standard eigenproblem + | Time : 21.679 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97697824 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98112013 eV (relative to internal zero) + | Occupation number: 1.44195846 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97326610 eV (relative to internal zero) + | Occupation number: 0.59960082 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00785403 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488687.22685757 Ha -13297856.03025997 eV + | XC energy correction : -34229.62338526 Ha -931435.44322641 eV + | XC potential correction : 44480.08220359 Ha 1210364.61943361 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 933.38997928 Ha 25398.83361461 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00022281 Ha -0.00606306 eV + | --------------------------- + | Total energy : -839809.05075626 Ha -22852366.98670850 eV + | Total energy, T -> 0 : -839809.05097907 Ha -22852366.99277156 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.05120188 Ha -22852366.99883462 eV + + Derived energy quantities: + | Kinetic energy : 852326.92255671 Ha 23192995.60939240 eV + | Electrostatic energy : -1657906.34992771 Ha -45113927.15287449 eV + | Energy correction for multipole + | error in Hartree potential : -0.08180389 Ha -2.22599714 eV + | Sum of eigenvalues per atom : -26228.51288020 eV + | Total energy (T->0) per atom : -45073.70215537 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70216733 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.348 s + | Time get_set_full_local_matrix_scalapack: 1.802778 s + Time summed over all CPUs for getting density from density matrix: real work 18178.163 s, elapsed 20054.958 s + Integration grid: deviation in total charge ( - N_e) = 1.655280E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1071E+01 + | Change of sum of eigenvalues : -0.3281E+03 eV + | Change of total energy : 0.4947E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.220 s 121.182 s + | Charge density update : 43.897 s 43.898 s + | Density mixing & preconditioning : 7.917 s 7.872 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.867 s 8.867 s + | Integration : 25.975 s 25.976 s + | Solution of K.-S. eqns. : 34.425 s 34.427 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 100301.973 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9833408509 + | Charge integration error : -0.0166591491 + | Normalization factor for density and gradient : 1.0000011364 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.495311E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148597E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.495299E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00074684 eV/Angstrom + | Dipole correction potential jump : 0.07990679 eV + Time summed over all CPUs for potential: real work 4146.859 s, elapsed 4471.140 s + | RMS charge density error from multipole expansion : 0.433438E-01 + | Average real-space part of the electrostatic potential : -0.24552388 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11831.290 s, elapsed 13237.131 s + | Time get_set_full_local_matrix_scalapack: 1.959954 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.941 s + Finished solving standard eigenproblem + | Time : 21.604 s + Finished back-transformation of eigenvectors + | Time : 3.133 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98239681 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98354695 eV (relative to internal zero) + | Occupation number: 1.12920880 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97578778 eV (relative to internal zero) + | Occupation number: 0.34996421 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00775917 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00777316 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488693.79974398 Ha -13298034.88759938 eV + | XC energy correction : -34229.44314251 Ha -931430.53857163 eV + | XC potential correction : 44479.84648237 Ha 1210358.20513266 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 940.11822455 Ha 25581.91848372 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00031212 Ha -0.00849312 eV + | --------------------------- + | Total energy : -839808.95087587 Ha -22852364.26882497 eV + | Total energy, T -> 0 : -839808.95118799 Ha -22852364.27731809 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.95150011 Ha -22852364.28581122 eV + + Derived energy quantities: + | Kinetic energy : 852325.93717168 Ha 23192968.79570133 eV + | Electrostatic energy : -1657905.44490504 Ha -45113902.52595467 eV + | Energy correction for multipole + | error in Hartree potential : -0.08190669 Ha -2.22879443 eV + | Sum of eigenvalues per atom : -26228.86565601 eV + | Total energy (T->0) per atom : -45073.69679944 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69681620 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.852885 s + Time summed over all CPUs for getting density from density matrix: real work 18183.307 s, elapsed 20071.127 s + Integration grid: deviation in total charge ( - N_e) = 1.837179E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9421E+00 + | Change of sum of eigenvalues : -0.1789E+03 eV + | Change of total energy : 0.2718E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.058 s 121.025 s + | Charge density update : 43.965 s 43.968 s + | Density mixing & preconditioning : 7.747 s 7.703 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.860 s 8.860 s + | Integration : 25.955 s 25.956 s + | Solution of K.-S. eqns. : 34.391 s 34.396 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 100503.046 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9582678128 + | Charge integration error : -0.0417321872 + | Normalization factor for density and gradient : 1.0000028469 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.396946E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149349E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.396920E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00112448 eV/Angstrom + | Dipole correction potential jump : -0.12031137 eV + Time summed over all CPUs for potential: real work 4147.454 s, elapsed 4471.279 s + | RMS charge density error from multipole expansion : 0.430070E-01 + | Average real-space part of the electrostatic potential : -0.24604684 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.079 s, elapsed 13263.991 s + | Time get_set_full_local_matrix_scalapack: 1.973367 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.967 s + Finished solving standard eigenproblem + | Time : 21.528 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95459090 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96363294 eV (relative to internal zero) + | Occupation number: 1.79901063 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95397368 eV (relative to internal zero) + | Occupation number: 0.93044263 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00965926 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01068304 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488674.46067349 Ha -13297508.64471658 eV + | XC energy correction : -34228.95836934 Ha -931417.34722252 eV + | XC potential correction : 44479.21229676 Ha 1210340.94806413 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 921.11209229 Ha 25064.73531099 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012099 Ha -0.00329236 eV + | --------------------------- + | Total energy : -839808.76735009 Ha -22852359.27483431 eV + | Total energy, T -> 0 : -839808.76747108 Ha -22852359.27812667 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.76759207 Ha -22852359.28141904 eV + + Derived energy quantities: + | Kinetic energy : 852322.87678354 Ha 23192885.51830307 eV + | Electrostatic energy : -1657902.68576429 Ha -45113827.44591486 eV + | Energy correction for multipole + | error in Hartree potential : -0.08224040 Ha -2.23787505 eV + | Sum of eigenvalues per atom : -26227.82770161 eV + | Total energy (T->0) per atom : -45073.68693911 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68694560 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.309 s + | Time get_set_full_local_matrix_scalapack: 1.870363 s + Time summed over all CPUs for getting density from density matrix: real work 18185.068 s, elapsed 20051.916 s + Integration grid: deviation in total charge ( - N_e) = 1.818989E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8477E+00 + | Change of sum of eigenvalues : 0.5262E+03 eV + | Change of total energy : 0.4994E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.294 s 121.263 s + | Charge density update : 43.918 s 43.923 s + | Density mixing & preconditioning : 7.913 s 7.869 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.863 s 8.863 s + | Integration : 26.007 s 26.010 s + | Solution of K.-S. eqns. : 34.428 s 34.439 s + | Total energy evaluation : 0.004 s 0.021 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 100704.356 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9807996360 + | Charge integration error : -0.0192003640 + | Normalization factor for density and gradient : 1.0000013098 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.360859E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149579E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.360876E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00131201 eV/Angstrom + | Dipole correction potential jump : 0.14037566 eV + Time summed over all CPUs for potential: real work 4147.401 s, elapsed 4495.940 s + | RMS charge density error from multipole expansion : 0.428040E-01 + | Average real-space part of the electrostatic potential : -0.24650128 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11833.540 s, elapsed 13250.563 s + | Time get_set_full_local_matrix_scalapack: 1.977521 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.959 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.02025552 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02532331 eV (relative to internal zero) + | Occupation number: 1.52643662 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01457061 eV (relative to internal zero) + | Occupation number: 0.42141529 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01075270 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01693573 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488715.16306523 Ha -13298616.21314819 eV + | XC energy correction : -34228.54284114 Ha -931406.04012506 eV + | XC potential correction : 44478.66820817 Ha 1210326.14266057 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 961.98982386 Ha 26177.07498218 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014460 Ha -0.00393484 eV + | --------------------------- + | Total energy : -839808.72057064 Ha -22852358.00190084 eV + | Total energy, T -> 0 : -839808.72071525 Ha -22852358.00583567 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.72085985 Ha -22852358.00977051 eV + + Derived energy quantities: + | Kinetic energy : 852319.04745099 Ha 23192781.31686256 eV + | Electrostatic energy : -1657899.22518049 Ha -45113733.27863835 eV + | Energy correction for multipole + | error in Hartree potential : -0.08234958 Ha -2.24084613 eV + | Sum of eigenvalues per atom : -26230.01225473 eV + | Total energy (T->0) per atom : -45073.68442966 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68443742 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.388 s + | Time get_set_full_local_matrix_scalapack: 1.780227 s + Time summed over all CPUs for getting density from density matrix: real work 18184.330 s, elapsed 20094.521 s + Integration grid: deviation in total charge ( - N_e) = 1.655280E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6057E+00 + | Change of sum of eigenvalues : -0.1108E+04 eV + | Change of total energy : 0.1273E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.417 s 121.387 s + | Charge density update : 43.987 s 43.990 s + | Density mixing & preconditioning : 7.917 s 7.875 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.888 s 8.889 s + | Integration : 25.981 s 25.984 s + | Solution of K.-S. eqns. : 34.503 s 34.508 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 100905.791 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9872644527 + | Charge integration error : -0.0127355473 + | Normalization factor for density and gradient : 1.0000008688 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.180941E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149690E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.180721E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00479120 eV/Angstrom + | Dipole correction potential jump : -0.51262264 eV + Time summed over all CPUs for potential: real work 4147.302 s, elapsed 4495.354 s + | RMS charge density error from multipole expansion : 0.427134E-01 + | Average real-space part of the electrostatic potential : -0.24669439 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11833.947 s, elapsed 13248.853 s + | Time get_set_full_local_matrix_scalapack: 1.945082 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.961 s + Finished solving standard eigenproblem + | Time : 21.894 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94662473 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95230215 eV (relative to internal zero) + | Occupation number: 1.57797302 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94597365 eV (relative to internal zero) + | Occupation number: 0.92663726 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00632851 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488681.56262920 Ha -13297701.89876396 eV + | XC energy correction : -34228.36132763 Ha -931401.10089120 eV + | XC potential correction : 44478.43034311 Ha 1210319.67002281 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 928.46601095 Ha 25264.84561917 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013520 Ha -0.00367895 eV + | --------------------------- + | Total energy : -839808.70029908 Ha -22852357.45028351 eV + | Total energy, T -> 0 : -839808.70043428 Ha -22852357.45396246 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.70056948 Ha -22852357.45764141 eV + + Derived energy quantities: + | Kinetic energy : 852317.52391573 Ha 23192739.85935881 eV + | Electrostatic energy : -1657897.86288717 Ha -45113696.20875112 eV + | Energy correction for multipole + | error in Hartree potential : -0.08248975 Ha -2.24466044 eV + | Sum of eigenvalues per atom : -26228.20887330 eV + | Total energy (T->0) per atom : -45073.68334115 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68334841 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.767784 s + Time summed over all CPUs for getting density from density matrix: real work 18182.092 s, elapsed 20021.230 s + Integration grid: deviation in total charge ( - N_e) = 1.618901E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4035E+00 + | Change of sum of eigenvalues : 0.9143E+03 eV + | Change of total energy : 0.5516E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.383 s 121.347 s + | Charge density update : 43.794 s 43.796 s + | Density mixing & preconditioning : 7.922 s 7.877 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.888 s 8.888 s + | Integration : 25.978 s 25.980 s + | Solution of K.-S. eqns. : 34.661 s 34.665 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 101107.187 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9986644357 + | Charge integration error : -0.0013355643 + | Normalization factor for density and gradient : 1.0000000911 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.316938E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149653E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.317522E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00008315 eV/Angstrom + | Dipole correction potential jump : -0.00889663 eV + Time summed over all CPUs for potential: real work 4147.813 s, elapsed 4473.461 s + | RMS charge density error from multipole expansion : 0.426642E-01 + | Average real-space part of the electrostatic potential : -0.24691959 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.524 s, elapsed 13233.975 s + | Time get_set_full_local_matrix_scalapack: 1.974001 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.978 s + Finished solving standard eigenproblem + | Time : 21.571 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97036268 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97117622 eV (relative to internal zero) + | Occupation number: 1.09159601 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95538651 eV (relative to internal zero) + | Occupation number: 0.03417939 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01578970 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02737488 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488687.77655356 Ha -13297870.98824895 eV + | XC energy correction : -34228.17565121 Ha -931396.04837851 eV + | XC potential correction : 44478.18697785 Ha 1210313.04771730 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 934.76901165 Ha 25436.35899477 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00009705 Ha -0.00264084 eV + | --------------------------- + | Total energy : -839808.66891156 Ha -22852356.59618573 eV + | Total energy, T -> 0 : -839808.66900861 Ha -22852356.59882656 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66910566 Ha -22852356.60146740 eV + + Derived energy quantities: + | Kinetic energy : 852315.43941320 Ha 23192683.13715904 eV + | Electrostatic energy : -1657895.93267356 Ha -45113643.68496625 eV + | Energy correction for multipole + | error in Hartree potential : -0.08247846 Ha -2.24435319 eV + | Sum of eigenvalues per atom : -26228.54238313 eV + | Total energy (T->0) per atom : -45073.68165449 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68165970 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.341 s + | Time get_set_full_local_matrix_scalapack: 1.799344 s + Time summed over all CPUs for getting density from density matrix: real work 18184.884 s, elapsed 19997.033 s + Integration grid: deviation in total charge ( - N_e) = 2.037268E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3057E+00 + | Change of sum of eigenvalues : -0.1691E+03 eV + | Change of total energy : 0.8541E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.990 s 120.952 s + | Charge density update : 43.778 s 43.781 s + | Density mixing & preconditioning : 7.904 s 7.858 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.845 s 8.845 s + | Integration : 25.949 s 25.950 s + | Solution of K.-S. eqns. : 34.373 s 34.377 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 101308.188 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0034959186 + | Charge integration error : 0.0034959186 + | Normalization factor for density and gradient : 0.9999997615 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.916787E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149439E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.916891E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00325196 eV/Angstrom + | Dipole correction potential jump : -0.34793576 eV + Time summed over all CPUs for potential: real work 4147.103 s, elapsed 4477.869 s + | RMS charge density error from multipole expansion : 0.426292E-01 + | Average real-space part of the electrostatic potential : -0.24704843 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.005 s, elapsed 13242.098 s + | Time get_set_full_local_matrix_scalapack: 1.985608 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.033 s + Finished solving standard eigenproblem + | Time : 21.514 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97203218 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00826794 eV (relative to internal zero) + | Occupation number: 1.99999970 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97135609 eV (relative to internal zero) + | Occupation number: 0.92382699 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03691185 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03691232 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488699.97485955 Ha -13298202.92104352 eV + | XC energy correction : -34228.07064032 Ha -931393.19088702 eV + | XC potential correction : 44478.04886096 Ha 1210309.28936542 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 947.02732103 Ha 25769.92456464 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015629 Ha -0.00425287 eV + | --------------------------- + | Total energy : -839808.64201418 Ha -22852355.86427081 eV + | Total energy, T -> 0 : -839808.64217047 Ha -22852355.86852368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64232676 Ha -22852355.87277654 eV + + Derived energy quantities: + | Kinetic energy : 852313.90271217 Ha 23192641.32139657 eV + | Electrostatic energy : -1657894.47408603 Ha -45113603.99478035 eV + | Energy correction for multipole + | error in Hartree potential : -0.08243591 Ha -2.24319537 eV + | Sum of eigenvalues per atom : -26229.19708293 eV + | Total energy (T->0) per atom : -45073.68021405 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68022244 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.773146 s + Time summed over all CPUs for getting density from density matrix: real work 18148.236 s, elapsed 19980.828 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2409E+00 + | Change of sum of eigenvalues : -0.3319E+03 eV + | Change of total energy : 0.7319E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.958 s 120.926 s + | Charge density update : 43.705 s 43.709 s + | Density mixing & preconditioning : 7.919 s 7.873 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.853 s 8.854 s + | Integration : 25.965 s 25.967 s + | Solution of K.-S. eqns. : 34.378 s 34.382 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 101509.164 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0021961170 + | Charge integration error : 0.0021961170 + | Normalization factor for density and gradient : 0.9999998502 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.690462E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149344E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.690504E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00178164 eV/Angstrom + | Dipole correction potential jump : -0.19062172 eV + Time summed over all CPUs for potential: real work 4146.968 s, elapsed 4494.047 s + | RMS charge density error from multipole expansion : 0.426205E-01 + | Average real-space part of the electrostatic potential : -0.24709123 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11822.423 s, elapsed 13228.759 s + | Time get_set_full_local_matrix_scalapack: 1.974054 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.909 s + Finished solving standard eigenproblem + | Time : 21.471 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97603704 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99904227 eV (relative to internal zero) + | Occupation number: 1.99885979 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97272189 eV (relative to internal zero) + | Occupation number: 0.63918842 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02632038 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02632197 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.26372733 Ha -13298237.99292037 eV + | XC energy correction : -34228.05011393 Ha -931392.63233552 eV + | XC potential correction : 44478.02170736 Ha 1210308.55047830 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 948.32704414 Ha 25805.29182981 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017196 Ha -0.00467918 eV + | --------------------------- + | Total energy : -839808.63778607 Ha -22852355.74921811 eV + | Total energy, T -> 0 : -839808.63795803 Ha -22852355.75389729 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63812999 Ha -22852355.75857648 eV + + Derived energy quantities: + | Kinetic energy : 852313.50160542 Ha 23192630.40672658 eV + | Electrostatic energy : -1657894.08927757 Ha -45113593.52360918 eV + | Energy correction for multipole + | error in Hartree potential : -0.08244266 Ha -2.24337902 eV + | Sum of eigenvalues per atom : -26229.26625823 eV + | Total energy (T->0) per atom : -45073.67998796 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67999719 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.819099 s + Time summed over all CPUs for getting density from density matrix: real work 18146.149 s, elapsed 20032.839 s + Integration grid: deviation in total charge ( - N_e) = 1.928129E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1385E+00 + | Change of sum of eigenvalues : -0.3507E+02 eV + | Change of total energy : 0.1151E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.938 s 120.906 s + | Charge density update : 43.857 s 43.860 s + | Density mixing & preconditioning : 7.933 s 7.887 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.885 s 8.885 s + | Integration : 25.938 s 25.941 s + | Solution of K.-S. eqns. : 34.188 s 34.192 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 101710.113 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0036423418 + | Charge integration error : 0.0036423418 + | Normalization factor for density and gradient : 0.9999997515 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.370735E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149086E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.371002E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00265247 eV/Angstrom + | Dipole correction potential jump : -0.28379461 eV + Time summed over all CPUs for potential: real work 4145.850 s, elapsed 4475.754 s + | RMS charge density error from multipole expansion : 0.425810E-01 + | Average real-space part of the electrostatic potential : -0.24725489 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.063 s, elapsed 13232.346 s + | Time get_set_full_local_matrix_scalapack: 1.915732 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.501 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97179929 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99778947 eV (relative to internal zero) + | Occupation number: 1.99976268 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97177357 eV (relative to internal zero) + | Occupation number: 0.99709753 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02601590 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.13069240 Ha -13298234.37285556 eV + | XC energy correction : -34227.95477760 Ha -931390.03810185 eV + | XC potential correction : 44477.89589742 Ha 1210305.12701559 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 948.22717237 Ha 25802.57418074 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015456 Ha -0.00420583 eV + | --------------------------- + | Total energy : -839808.63509651 Ha -22852355.67603141 eV + | Total energy, T -> 0 : -839808.63525107 Ha -22852355.68023724 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63540564 Ha -22852355.68444307 eV + + Derived energy quantities: + | Kinetic energy : 852312.02104086 Ha 23192590.11851493 eV + | Electrostatic energy : -1657892.70135977 Ha -45113555.75644448 eV + | Energy correction for multipole + | error in Hartree potential : -0.08249252 Ha -2.24473579 eV + | Sum of eigenvalues per atom : -26229.25911806 eV + | Total energy (T->0) per atom : -45073.67984268 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67985097 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.341 s + | Time get_set_full_local_matrix_scalapack: 1.825164 s + Time summed over all CPUs for getting density from density matrix: real work 18144.216 s, elapsed 20009.587 s + Integration grid: deviation in total charge ( - N_e) = 2.255547E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1269E+00 + | Change of sum of eigenvalues : 0.3620E+01 eV + | Change of total energy : 0.7319E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.839 s 120.809 s + | Charge density update : 43.820 s 43.823 s + | Density mixing & preconditioning : 7.921 s 7.881 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.849 s 8.850 s + | Integration : 25.947 s 25.948 s + | Solution of K.-S. eqns. : 34.161 s 34.168 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 101910.971 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0063588146 + | Charge integration error : 0.0063588146 + | Normalization factor for density and gradient : 0.9999995662 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.344113E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148777E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.344293E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00094325 eV/Angstrom + | Dipole correction potential jump : -0.10092047 eV + Time summed over all CPUs for potential: real work 4146.293 s, elapsed 4493.421 s + | RMS charge density error from multipole expansion : 0.425508E-01 + | Average real-space part of the electrostatic potential : -0.24744359 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11822.933 s, elapsed 13238.406 s + | Time get_set_full_local_matrix_scalapack: 1.976852 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.850 s + Finished solving standard eigenproblem + | Time : 21.535 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97972962 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98081623 eV (relative to internal zero) + | Occupation number: 1.12212981 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97075504 eV (relative to internal zero) + | Occupation number: 0.20437086 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01006119 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01184928 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.14210526 Ha -13298234.68341530 eV + | XC energy correction : -34227.84914363 Ha -931387.16365519 eV + | XC potential correction : 44477.75651851 Ha 1210301.33432244 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 948.27213723 Ha 25803.79773671 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010413 Ha -0.00283355 eV + | --------------------------- + | Total energy : -839808.63528946 Ha -22852355.68128167 eV + | Total energy, T -> 0 : -839808.63539359 Ha -22852355.68411522 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63549772 Ha -22852355.68694876 eV + + Derived energy quantities: + | Kinetic energy : 852310.30256002 Ha 23192543.35627197 eV + | Electrostatic energy : -1657891.08870585 Ha -45113511.87389845 eV + | Energy correction for multipole + | error in Hartree potential : -0.08253731 Ha -2.24595451 eV + | Sum of eigenvalues per atom : -26229.25973060 eV + | Total energy (T->0) per atom : -45073.67985033 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67985591 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.343 s + | Time get_set_full_local_matrix_scalapack: 1.809261 s + Time summed over all CPUs for getting density from density matrix: real work 18147.350 s, elapsed 20026.393 s + Integration grid: deviation in total charge ( - N_e) = 2.164597E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1106E+00 + | Change of sum of eigenvalues : -0.3106E+00 eV + | Change of total energy : -0.5250E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.968 s 120.933 s + | Charge density update : 43.843 s 43.844 s + | Density mixing & preconditioning : 7.928 s 7.883 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.885 s 8.885 s + | Integration : 25.958 s 25.959 s + | Solution of K.-S. eqns. : 34.216 s 34.220 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 102111.954 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0108796396 + | Charge integration error : 0.0108796396 + | Normalization factor for density and gradient : 0.9999992578 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.885321E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148430E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.885292E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00340718 eV/Angstrom + | Dipole correction potential jump : -0.36454284 eV + Time summed over all CPUs for potential: real work 4145.706 s, elapsed 4493.440 s + | RMS charge density error from multipole expansion : 0.425350E-01 + | Average real-space part of the electrostatic potential : -0.24757363 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.519 s, elapsed 13244.321 s + | Time get_set_full_local_matrix_scalapack: 1.952136 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.402 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97740702 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97840376 eV (relative to internal zero) + | Occupation number: 1.11209901 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97560273 eV (relative to internal zero) + | Occupation number: 0.79859573 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00280103 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00921659 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.74884892 Ha -13298360.03928827 eV + | XC energy correction : -34227.78367130 Ha -931385.38206255 eV + | XC potential correction : 44477.66974196 Ha 1210298.97301245 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 952.89472677 Ha 25929.58479823 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015230 Ha -0.00414437 eV + | --------------------------- + | Total energy : -839808.64074779 Ha -22852355.82981047 eV + | Total energy, T -> 0 : -839808.64090009 Ha -22852355.83395484 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64105240 Ha -22852355.83809921 eV + + Derived energy quantities: + | Kinetic energy : 852308.87820777 Ha 23192504.59767533 eV + | Electrostatic energy : -1657889.73528426 Ha -45113475.04542325 eV + | Energy correction for multipole + | error in Hartree potential : -0.08252691 Ha -2.24567157 eV + | Sum of eigenvalues per atom : -26229.50698084 eV + | Total energy (T->0) per atom : -45073.68014587 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68015404 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.777261 s + Time summed over all CPUs for getting density from density matrix: real work 18142.557 s, elapsed 20012.701 s + Integration grid: deviation in total charge ( - N_e) = 2.128218E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1157E+00 + | Change of sum of eigenvalues : -0.1254E+03 eV + | Change of total energy : -0.1485E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.899 s 120.861 s + | Charge density update : 43.779 s 43.781 s + | Density mixing & preconditioning : 7.904 s 7.857 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.884 s 8.884 s + | Integration : 25.969 s 25.970 s + | Solution of K.-S. eqns. : 34.221 s 34.227 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 102312.869 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0141955578 + | Charge integration error : 0.0141955578 + | Normalization factor for density and gradient : 0.9999990316 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.375878E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147996E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.377108E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00238827 eV/Angstrom + | Dipole correction potential jump : -0.25552725 eV + Time summed over all CPUs for potential: real work 4146.377 s, elapsed 4493.071 s + | RMS charge density error from multipole expansion : 0.425238E-01 + | Average real-space part of the electrostatic potential : -0.24774452 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11822.802 s, elapsed 13232.054 s + | Time get_set_full_local_matrix_scalapack: 1.988679 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.896 s + Finished solving standard eigenproblem + | Time : 21.449 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97669780 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00863440 eV (relative to internal zero) + | Occupation number: 1.99999371 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97627879 eV (relative to internal zero) + | Occupation number: 0.95274644 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03235561 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03243966 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.99471063 Ha -13298366.72952603 eV + | XC energy correction : -34227.70480549 Ha -931383.23601460 eV + | XC potential correction : 44477.56516143 Ha 1210296.12723137 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 953.17617947 Ha 25937.24351570 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015887 Ha -0.00432315 eV + | --------------------------- + | Total energy : -839808.63087153 Ha -22852355.56106389 eV + | Total energy, T -> 0 : -839808.63103041 Ha -22852355.56538704 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63118928 Ha -22852355.56971019 eV + + Derived energy quantities: + | Kinetic energy : 852307.15486374 Ha 23192457.70309829 eV + | Electrostatic energy : -1657888.08092979 Ha -45113430.02814759 eV + | Energy correction for multipole + | error in Hartree potential : -0.08252551 Ha -2.24563344 eV + | Sum of eigenvalues per atom : -26229.52017658 eV + | Total energy (T->0) per atom : -45073.67961615 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67962467 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.886616 s + Time summed over all CPUs for getting density from density matrix: real work 18142.098 s, elapsed 20010.088 s + Integration grid: deviation in total charge ( - N_e) = 2.255547E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1359E+00 + | Change of sum of eigenvalues : -0.6690E+01 eV + | Change of total energy : 0.2687E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.006 s 120.967 s + | Charge density update : 43.831 s 43.834 s + | Density mixing & preconditioning : 7.926 s 7.876 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.906 s 8.906 s + | Integration : 25.946 s 25.947 s + | Solution of K.-S. eqns. : 34.257 s 34.262 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 102513.885 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0080792713 + | Charge integration error : 0.0080792713 + | Normalization factor for density and gradient : 0.9999994489 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.551936E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147773E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.551149E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00104585 eV/Angstrom + | Dipole correction potential jump : -0.11189816 eV + Time summed over all CPUs for potential: real work 4146.436 s, elapsed 4492.698 s + | RMS charge density error from multipole expansion : 0.425203E-01 + | Average real-space part of the electrostatic potential : -0.24783015 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11822.440 s, elapsed 13238.311 s + | Time get_set_full_local_matrix_scalapack: 1.957875 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.382 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98381829 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01057546 eV (relative to internal zero) + | Occupation number: 1.99984569 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98361903 eV (relative to internal zero) + | Occupation number: 0.97751845 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02695643 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02721270 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.98904042 Ha -13298393.78661608 eV + | XC energy correction : -34227.68080032 Ha -931382.58280077 eV + | XC potential correction : 44477.53290617 Ha 1210295.24952108 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 954.17912088 Ha 25964.53494001 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014077 Ha -0.00383060 eV + | --------------------------- + | Total energy : -839808.63051000 Ha -22852355.55122609 eV + | Total energy, T -> 0 : -839808.63065077 Ha -22852355.55505668 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63079155 Ha -22852355.55888728 eV + + Derived energy quantities: + | Kinetic energy : 852306.46981830 Ha 23192439.06206339 eV + | Electrostatic energy : -1657887.41952798 Ha -45113412.03048871 eV + | Energy correction for multipole + | error in Hartree potential : -0.08253566 Ha -2.24590948 eV + | Sum of eigenvalues per atom : -26229.57354362 eV + | Total energy (T->0) per atom : -45073.67959577 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67960333 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.402 s + | Time get_set_full_local_matrix_scalapack: 1.733600 s + Time summed over all CPUs for getting density from density matrix: real work 18145.265 s, elapsed 20019.417 s + Integration grid: deviation in total charge ( - N_e) = 2.219167E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8431E-01 + | Change of sum of eigenvalues : -0.2706E+02 eV + | Change of total energy : 0.9838E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.918 s 120.884 s + | Charge density update : 43.812 s 43.816 s + | Density mixing & preconditioning : 7.917 s 7.872 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.889 s 8.890 s + | Integration : 25.957 s 25.958 s + | Solution of K.-S. eqns. : 34.184 s 34.195 s + | Total energy evaluation : 0.005 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 102714.817 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0138920527 + | Charge integration error : 0.0138920527 + | Normalization factor for density and gradient : 0.9999990523 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.972115E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147443E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.966851E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00249050 eV/Angstrom + | Dipole correction potential jump : -0.26646480 eV + Time summed over all CPUs for potential: real work 4146.454 s, elapsed 4469.315 s + | RMS charge density error from multipole expansion : 0.425185E-01 + | Average real-space part of the electrostatic potential : -0.24793696 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11821.695 s, elapsed 13238.434 s + | Time get_set_full_local_matrix_scalapack: 1.954593 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.327 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97514088 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01200325 eV (relative to internal zero) + | Occupation number: 1.99999981 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97367454 eV (relative to internal zero) + | Occupation number: 0.83571942 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03832872 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03833025 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.20019750 Ha -13298345.10972370 eV + | XC energy correction : -34227.67387168 Ha -931382.39426291 eV + | XC potential correction : 44477.52232046 Ha 1210294.96146934 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 952.39325412 Ha 25915.93903306 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016315 Ha -0.00443960 eV + | --------------------------- + | Total energy : -839808.63119091 Ha -22852355.56975454 eV + | Total energy, T -> 0 : -839808.63135406 Ha -22852355.57419414 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63151721 Ha -22852355.57863374 eV + + Derived energy quantities: + | Kinetic energy : 852305.76511861 Ha 23192419.88620931 eV + | Electrostatic energy : -1657886.72243784 Ha -45113393.06170094 eV + | Energy correction for multipole + | error in Hartree potential : -0.08253777 Ha -2.24596690 eV + | Sum of eigenvalues per atom : -26229.47753397 eV + | Total energy (T->0) per atom : -45073.67963352 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67964228 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.349 s + | Time get_set_full_local_matrix_scalapack: 1.758972 s + Time summed over all CPUs for getting density from density matrix: real work 18144.488 s, elapsed 20009.757 s + Integration grid: deviation in total charge ( - N_e) = 2.492015E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7831E-01 + | Change of sum of eigenvalues : 0.4868E+02 eV + | Change of total energy : -0.1853E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.809 s 120.773 s + | Charge density update : 43.764 s 43.765 s + | Density mixing & preconditioning : 7.915 s 7.871 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.838 s 8.838 s + | Integration : 25.958 s 25.958 s + | Solution of K.-S. eqns. : 34.195 s 34.200 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 102915.642 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0053996643 + | Charge integration error : 0.0053996643 + | Normalization factor for density and gradient : 0.9999996316 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.531247E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147388E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.530823E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00271860 eV/Angstrom + | Dipole correction potential jump : -0.29087018 eV + Time summed over all CPUs for potential: real work 4146.584 s, elapsed 4493.361 s + | RMS charge density error from multipole expansion : 0.425202E-01 + | Average real-space part of the electrostatic potential : -0.24799199 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.327 s, elapsed 13234.911 s + | Time get_set_full_local_matrix_scalapack: 1.965985 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.890 s + Finished solving standard eigenproblem + | Time : 21.377 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97637959 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01544650 eV (relative to internal zero) + | Occupation number: 1.99999997 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97514775 eV (relative to internal zero) + | Occupation number: 0.86170217 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.04029875 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.04029901 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.69610115 Ha -13298358.60394841 eV + | XC energy correction : -34227.69280071 Ha -931382.90934812 eV + | XC potential correction : 44477.54606302 Ha 1210295.60753743 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 952.88222896 Ha 25929.24471541 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016218 Ha -0.00441304 eV + | --------------------------- + | Total energy : -839808.63330618 Ha -22852355.62731402 eV + | Total energy, T -> 0 : -839808.63346836 Ha -22852355.63172706 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63363053 Ha -22852355.63614010 eV + + Derived energy quantities: + | Kinetic energy : 852305.89194612 Ha 23192423.33736131 eV + | Electrostatic energy : -1657886.83245159 Ha -45113396.05532721 eV + | Energy correction for multipole + | error in Hartree potential : -0.08254595 Ha -2.24618952 eV + | Sum of eigenvalues per atom : -26229.50414980 eV + | Total energy (T->0) per atom : -45073.67974700 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67975570 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.815660 s + Time summed over all CPUs for getting density from density matrix: real work 18139.146 s, elapsed 19991.901 s + Integration grid: deviation in total charge ( - N_e) = 2.492015E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8255E-01 + | Change of sum of eigenvalues : -0.1349E+02 eV + | Change of total energy : -0.5756E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.731 s 120.692 s + | Charge density update : 43.776 s 43.778 s + | Density mixing & preconditioning : 7.917 s 7.871 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.884 s 8.884 s + | Integration : 25.951 s 25.952 s + | Solution of K.-S. eqns. : 34.064 s 34.067 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 103116.384 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0108692835 + | Charge integration error : 0.0108692835 + | Normalization factor for density and gradient : 0.9999992585 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.478425E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147356E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.478381E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00235721 eV/Angstrom + | Dipole correction potential jump : -0.25220422 eV + Time summed over all CPUs for potential: real work 4146.747 s, elapsed 4491.888 s + | RMS charge density error from multipole expansion : 0.425388E-01 + | Average real-space part of the electrostatic potential : -0.24818640 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11821.879 s, elapsed 13248.480 s + | Time get_set_full_local_matrix_scalapack: 1.981496 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.409 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97683772 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01370912 eV (relative to internal zero) + | Occupation number: 1.99999982 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97564204 eV (relative to internal zero) + | Occupation number: 0.86572192 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03806708 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03807172 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.48218976 Ha -13298352.78312333 eV + | XC energy correction : -34227.70365005 Ha -931383.20457362 eV + | XC potential correction : 44477.55743224 Ha 1210295.91690951 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 952.67011218 Ha 25923.47272407 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016286 Ha -0.00443163 eV + | --------------------------- + | Total energy : -839808.63099170 Ha -22852355.56433371 eV + | Total energy, T -> 0 : -839808.63115456 Ha -22852355.56876533 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63131742 Ha -22852355.57319696 eV + + Derived energy quantities: + | Kinetic energy : 852305.97391191 Ha 23192425.56776398 eV + | Electrostatic energy : -1657886.90125356 Ha -45113397.92752406 eV + | Energy correction for multipole + | error in Hartree potential : -0.08257068 Ha -2.24686264 eV + | Sum of eigenvalues per atom : -26229.49266888 eV + | Total energy (T->0) per atom : -45073.67962281 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67963155 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.347 s + | Time get_set_full_local_matrix_scalapack: 1.816867 s + Time summed over all CPUs for getting density from density matrix: real work 18142.810 s, elapsed 20005.622 s + Integration grid: deviation in total charge ( - N_e) = 2.055458E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9318E-01 + | Change of sum of eigenvalues : 0.5821E+01 eV + | Change of total energy : 0.6298E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.902 s 120.868 s + | Charge density update : 43.815 s 43.817 s + | Density mixing & preconditioning : 7.919 s 7.873 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.881 s 8.881 s + | Integration : 25.977 s 25.979 s + | Solution of K.-S. eqns. : 34.171 s 34.176 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 103317.301 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9959103686 + | Charge integration error : -0.0040896314 + | Normalization factor for density and gradient : 1.0000002790 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.907226E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147657E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.909046E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00185550 eV/Angstrom + | Dipole correction potential jump : -0.19852493 eV + Time summed over all CPUs for potential: real work 4146.473 s, elapsed 4477.454 s + | RMS charge density error from multipole expansion : 0.425479E-01 + | Average real-space part of the electrostatic potential : -0.24821518 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.243 s, elapsed 13229.372 s + | Time get_set_full_local_matrix_scalapack: 1.970912 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.914 s + Finished solving standard eigenproblem + | Time : 21.414 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97800462 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00494982 eV (relative to internal zero) + | Occupation number: 1.99986139 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97659875 eV (relative to internal zero) + | Occupation number: 0.84240366 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02835107 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.47050263 Ha -13298352.46510056 eV + | XC energy correction : -34227.74585463 Ha -931384.35301865 eV + | XC potential correction : 44477.61181371 Ha 1210297.39670452 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 952.64933193 Ha 25922.90726478 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016371 Ha -0.00445464 eV + | --------------------------- + | Total energy : -839808.62790793 Ha -22852355.48042024 eV + | Total energy, T -> 0 : -839808.62807164 Ha -22852355.48487489 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62823535 Ha -22852355.48932953 eV + + Derived energy quantities: + | Kinetic energy : 852307.08009108 Ha 23192455.66843075 eV + | Electrostatic energy : -1657887.96214439 Ha -45113426.79583235 eV + | Energy correction for multipole + | error in Hartree potential : -0.08259366 Ha -2.24748789 eV + | Sum of eigenvalues per atom : -26229.49204162 eV + | Total energy (T->0) per atom : -45073.67945735 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946613 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.872807 s + Time summed over all CPUs for getting density from density matrix: real work 18148.070 s, elapsed 19998.745 s + Integration grid: deviation in total charge ( - N_e) = 2.492015E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7379E-01 + | Change of sum of eigenvalues : 0.3180E+00 eV + | Change of total energy : 0.8391E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.756 s 120.722 s + | Charge density update : 43.826 s 43.829 s + | Density mixing & preconditioning : 7.828 s 7.782 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.852 s 8.853 s + | Integration : 25.940 s 25.941 s + | Solution of K.-S. eqns. : 34.171 s 34.175 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 103518.070 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0042482702 + | Charge integration error : 0.0042482702 + | Normalization factor for density and gradient : 0.9999997102 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.533579E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147648E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.533835E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00121502 eV/Angstrom + | Dipole correction potential jump : -0.12999853 eV + Time summed over all CPUs for potential: real work 4146.328 s, elapsed 4492.717 s + | RMS charge density error from multipole expansion : 0.425712E-01 + | Average real-space part of the electrostatic potential : -0.24833825 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11822.545 s, elapsed 13239.244 s + | Time get_set_full_local_matrix_scalapack: 1.912828 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.522 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97576892 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00327930 eV (relative to internal zero) + | Occupation number: 1.99989999 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97226867 eV (relative to internal zero) + | Occupation number: 0.62059346 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03101063 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.57303176 Ha -13298273.62090651 eV + | XC energy correction : -34227.75272630 Ha -931384.54000617 eV + | XC potential correction : 44477.61904745 Ha 1210297.59354472 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.75196514 Ha 25844.06590315 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016924 Ha -0.00460535 eV + | --------------------------- + | Total energy : -839808.62744177 Ha -22852355.46773513 eV + | Total energy, T -> 0 : -839808.62761101 Ha -22852355.47234048 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62778025 Ha -22852355.47694583 eV + + Derived energy quantities: + | Kinetic energy : 852307.29474114 Ha 23192461.50935603 eV + | Electrostatic energy : -1657888.16945661 Ha -45113432.43708500 eV + | Energy correction for multipole + | error in Hartree potential : -0.08263368 Ha -2.24857697 eV + | Sum of eigenvalues per atom : -26229.33653039 eV + | Total energy (T->0) per atom : -45073.67943262 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67944171 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.306 s + | Time get_set_full_local_matrix_scalapack: 1.850488 s + Time summed over all CPUs for getting density from density matrix: real work 18145.304 s, elapsed 20010.784 s + Integration grid: deviation in total charge ( - N_e) = 2.382876E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3963E-01 + | Change of sum of eigenvalues : 0.7884E+02 eV + | Change of total energy : 0.1269E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.868 s 120.835 s + | Charge density update : 43.823 s 43.825 s + | Density mixing & preconditioning : 7.837 s 7.795 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.906 s 8.906 s + | Integration : 25.960 s 25.961 s + | Solution of K.-S. eqns. : 34.202 s 34.207 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 103718.956 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9975401131 + | Charge integration error : -0.0024598869 + | Normalization factor for density and gradient : 1.0000001678 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.248647E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147856E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.248120E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00159901 eV/Angstrom + | Dipole correction potential jump : -0.17108251 eV + Time summed over all CPUs for potential: real work 4146.475 s, elapsed 4495.037 s + | RMS charge density error from multipole expansion : 0.425811E-01 + | Average real-space part of the electrostatic potential : -0.24836737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11822.952 s, elapsed 13231.403 s + | Time get_set_full_local_matrix_scalapack: 1.969491 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.412 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472781 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00201510 eV (relative to internal zero) + | Occupation number: 1.99988615 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97266710 eV (relative to internal zero) + | Occupation number: 0.77072297 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02934801 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.91850502 Ha -13298283.02171215 eV + | XC energy correction : -34227.78050014 Ha -931385.29577084 eV + | XC potential correction : 44477.65463499 Ha 1210298.56193104 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 950.08975965 Ha 25853.25775926 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017018 Ha -0.00463080 eV + | --------------------------- + | Total energy : -839808.62730682 Ha -22852355.46406302 eV + | Total energy, T -> 0 : -839808.62747700 Ha -22852355.46869382 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62764718 Ha -22852355.47332461 eV + + Derived energy quantities: + | Kinetic energy : 852308.03746122 Ha 23192481.71979767 eV + | Electrostatic energy : -1657888.88426790 Ha -45113451.88808985 eV + | Energy correction for multipole + | error in Hartree potential : -0.08265697 Ha -2.24921046 eV + | Sum of eigenvalues per atom : -26229.35507241 eV + | Total energy (T->0) per atom : -45073.67942543 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67943457 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.340 s + | Time get_set_full_local_matrix_scalapack: 1.829534 s + Time summed over all CPUs for getting density from density matrix: real work 18145.348 s, elapsed 20019.636 s + Integration grid: deviation in total charge ( - N_e) = 3.001333E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3049E-01 + | Change of sum of eigenvalues : -0.9401E+01 eV + | Change of total energy : 0.3672E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.197 s 121.158 s + | Charge density update : 43.847 s 43.849 s + | Density mixing & preconditioning : 7.925 s 7.877 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.887 s 8.887 s + | Integration : 25.944 s 25.945 s + | Solution of K.-S. eqns. : 34.441 s 34.447 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 103920.164 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9990115573 + | Charge integration error : -0.0009884427 + | Normalization factor for density and gradient : 1.0000000674 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.358981E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147966E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.358514E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00133483 eV/Angstrom + | Dipole correction potential jump : -0.14281666 eV + Time summed over all CPUs for potential: real work 4147.312 s, elapsed 4483.276 s + | RMS charge density error from multipole expansion : 0.425879E-01 + | Average real-space part of the electrostatic potential : -0.24839653 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11819.440 s, elapsed 13233.933 s + | Time get_set_full_local_matrix_scalapack: 1.984522 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.410 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97510343 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00167661 eV (relative to internal zero) + | Occupation number: 1.99982873 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97148919 eV (relative to internal zero) + | Occupation number: 0.60925894 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03018742 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03029349 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.45474097 Ha -13298270.40205046 eV + | XC energy correction : -34227.79075670 Ha -931385.57486616 eV + | XC potential correction : 44477.66753379 Ha 1210298.91292514 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.62352449 Ha 25840.57085509 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017374 Ha -0.00472776 eV + | --------------------------- + | Total energy : -839808.62713570 Ha -22852355.45940673 eV + | Total energy, T -> 0 : -839808.62730944 Ha -22852355.46413449 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62748319 Ha -22852355.46886224 eV + + Derived energy quantities: + | Kinetic energy : 852308.39080489 Ha 23192491.33476806 eV + | Electrostatic energy : -1657889.22718389 Ha -45113461.21930863 eV + | Energy correction for multipole + | error in Hartree potential : -0.08267827 Ha -2.24979030 eV + | Sum of eigenvalues per atom : -26229.33018156 eV + | Total energy (T->0) per atom : -45073.67941644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67942576 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.904326 s + Time summed over all CPUs for getting density from density matrix: real work 18123.512 s, elapsed 19987.167 s + Integration grid: deviation in total charge ( - N_e) = 2.510205E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2355E-01 + | Change of sum of eigenvalues : 0.1262E+02 eV + | Change of total energy : 0.4656E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.906 s 120.871 s + | Charge density update : 43.862 s 43.864 s + | Density mixing & preconditioning : 7.934 s 7.888 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.865 s 8.865 s + | Integration : 25.949 s 25.950 s + | Solution of K.-S. eqns. : 34.159 s 34.163 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 104121.086 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9959670408 + | Charge integration error : -0.0040329592 + | Normalization factor for density and gradient : 1.0000002751 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.584225E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148247E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.584057E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142915 eV/Angstrom + | Dipole correction potential jump : -0.15290796 eV + Time summed over all CPUs for potential: real work 4147.861 s, elapsed 4494.472 s + | RMS charge density error from multipole expansion : 0.425862E-01 + | Average real-space part of the electrostatic potential : -0.24838508 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11819.264 s, elapsed 13244.686 s + | Time get_set_full_local_matrix_scalapack: 1.980668 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.394 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97646221 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00113394 eV (relative to internal zero) + | Occupation number: 1.99951537 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97337743 eV (relative to internal zero) + | Occupation number: 0.66265313 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02775651 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02776117 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.35789300 Ha -13298294.97806749 eV + | XC energy correction : -34227.82139497 Ha -931386.40857587 eV + | XC potential correction : 44477.70740326 Ha 1210299.99782863 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 950.51757094 Ha 25864.89909681 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017396 Ha -0.00473372 eV + | --------------------------- + | Total energy : -839808.62701008 Ha -22852355.45598826 eV + | Total energy, T -> 0 : -839808.62718404 Ha -22852355.46072198 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62735800 Ha -22852355.46545570 eV + + Derived energy quantities: + | Kinetic energy : 852309.21350792 Ha 23192513.72165656 eV + | Electrostatic energy : -1657890.01912302 Ha -45113482.76906896 eV + | Energy correction for multipole + | error in Hartree potential : -0.08270231 Ha -2.25044427 eV + | Sum of eigenvalues per atom : -26229.37865497 eV + | Total energy (T->0) per atom : -45073.67940971 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941904 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.786714 s + Time summed over all CPUs for getting density from density matrix: real work 18132.909 s, elapsed 19988.174 s + Integration grid: deviation in total charge ( - N_e) = 2.564775E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1688E-01 + | Change of sum of eigenvalues : -0.2458E+02 eV + | Change of total energy : 0.3418E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.789 s 120.754 s + | Charge density update : 43.755 s 43.757 s + | Density mixing & preconditioning : 7.930 s 7.884 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.886 s 8.887 s + | Integration : 25.970 s 25.971 s + | Solution of K.-S. eqns. : 34.101 s 34.108 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 104321.894 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0017534666 + | Charge integration error : 0.0017534666 + | Normalization factor for density and gradient : 0.9999998804 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.432734E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148212E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.432918E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00140474 eV/Angstrom + | Dipole correction potential jump : -0.15029644 eV + Time summed over all CPUs for potential: real work 4148.316 s, elapsed 4499.912 s + | RMS charge density error from multipole expansion : 0.425850E-01 + | Average real-space part of the electrostatic potential : -0.24839692 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11819.450 s, elapsed 13243.563 s + | Time get_set_full_local_matrix_scalapack: 1.978069 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.383 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97726138 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00165039 eV (relative to internal zero) + | Occupation number: 1.99943760 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97412208 eV (relative to internal zero) + | Occupation number: 0.65706837 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02752831 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02753127 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.76276175 Ha -13298305.99510673 eV + | XC energy correction : -34227.81930733 Ha -931386.35176838 eV + | XC potential correction : 44477.70450687 Ha 1210299.91901377 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 950.92325832 Ha 25875.93841226 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017392 Ha -0.00473265 eV + | --------------------------- + | Total energy : -839808.62700020 Ha -22852355.45571941 eV + | Total energy, T -> 0 : -839808.62717412 Ha -22852355.46045206 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62734804 Ha -22852355.46518471 eV + + Derived energy quantities: + | Kinetic energy : 852309.16775173 Ha 23192512.47656734 eV + | Electrostatic energy : -1657889.97544459 Ha -45113481.58051836 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271482 Ha -2.25078473 eV + | Sum of eigenvalues per atom : -26229.40038483 eV + | Total energy (T->0) per atom : -45073.67940918 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941851 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.347 s + | Time get_set_full_local_matrix_scalapack: 1.810788 s + Time summed over all CPUs for getting density from density matrix: real work 18128.588 s, elapsed 19963.491 s + Integration grid: deviation in total charge ( - N_e) = 3.074092E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1117E-01 + | Change of sum of eigenvalues : -0.1102E+02 eV + | Change of total energy : 0.2688E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.812 s 120.783 s + | Charge density update : 43.745 s 43.747 s + | Density mixing & preconditioning : 7.935 s 7.890 s + | Hartree multipole update : 0.097 s 0.096 s + | Hartree multipole summation : 8.921 s 8.922 s + | Integration : 25.971 s 25.972 s + | Solution of K.-S. eqns. : 34.090 s 34.094 s + | Total energy evaluation : 0.008 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 104522.739 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0029035289 + | Charge integration error : 0.0029035289 + | Normalization factor for density and gradient : 0.9999998019 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.658943E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148145E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.659376E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142568 eV/Angstrom + | Dipole correction potential jump : -0.15253659 eV + Time summed over all CPUs for potential: real work 4147.599 s, elapsed 4496.686 s + | RMS charge density error from multipole expansion : 0.425868E-01 + | Average real-space part of the electrostatic potential : -0.24842821 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11820.255 s, elapsed 13218.590 s + | Time get_set_full_local_matrix_scalapack: 1.957619 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.427 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97650805 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00163898 eV (relative to internal zero) + | Occupation number: 1.99962065 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97336164 eV (relative to internal zero) + | Occupation number: 0.65634187 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827734 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828033 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.42405849 Ha -13298296.77852216 eV + | XC energy correction : -34227.80774807 Ha -931386.03722475 eV + | XC potential correction : 44477.68905273 Ha 1210299.49848520 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 950.58845933 Ha 25866.82806796 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017371 Ha -0.00472684 eV + | --------------------------- + | Total energy : -839808.62699081 Ha -22852355.45546407 eV + | Total energy, T -> 0 : -839808.62716452 Ha -22852355.46019091 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62733823 Ha -22852355.46491775 eV + + Derived energy quantities: + | Kinetic energy : 852308.95912211 Ha 23192506.79946657 eV + | Electrostatic energy : -1657889.77836486 Ha -45113476.21770590 eV + | Energy correction for multipole + | error in Hartree potential : -0.08273571 Ha -2.25135334 eV + | Sum of eigenvalues per atom : -26229.38220616 eV + | Total energy (T->0) per atom : -45073.67940866 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941798 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.817389 s + Time summed over all CPUs for getting density from density matrix: real work 18125.806 s, elapsed 20003.982 s + Integration grid: deviation in total charge ( - N_e) = 3.128662E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1049E-01 + | Change of sum of eigenvalues : 0.9217E+01 eV + | Change of total energy : 0.2553E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.821 s 120.777 s + | Charge density update : 43.802 s 43.804 s + | Density mixing & preconditioning : 7.949 s 7.896 s + | Hartree multipole update : 0.099 s 0.099 s + | Hartree multipole summation : 8.903 s 8.903 s + | Integration : 25.922 s 25.924 s + | Solution of K.-S. eqns. : 34.095 s 34.099 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 104723.563 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004528588 + | Charge integration error : 0.0004528588 + | Normalization factor for density and gradient : 0.9999999691 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.269237E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148210E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.269146E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145047 eV/Angstrom + | Dipole correction potential jump : -0.15518963 eV + Time summed over all CPUs for potential: real work 4147.458 s, elapsed 4490.870 s + | RMS charge density error from multipole expansion : 0.425821E-01 + | Average real-space part of the electrostatic potential : -0.24844439 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11818.905 s, elapsed 13230.492 s + | Time get_set_full_local_matrix_scalapack: 1.955349 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.425 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97756819 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00086640 eV (relative to internal zero) + | Occupation number: 1.99901531 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97475796 eV (relative to internal zero) + | Occupation number: 0.69105275 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02610844 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.21147222 Ha -13298318.20513989 eV + | XC energy correction : -34227.81028549 Ha -931386.10627166 eV + | XC potential correction : 44477.69206528 Ha 1210299.58046095 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 951.37541700 Ha 25888.24227581 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017277 Ha -0.00470130 eV + | --------------------------- + | Total energy : -839808.62697174 Ha -22852355.45494511 eV + | Total energy, T -> 0 : -839808.62714451 Ha -22852355.45964641 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62731728 Ha -22852355.46434771 eV + + Derived energy quantities: + | Kinetic energy : 852309.21474083 Ha 23192513.75520572 eV + | Electrostatic energy : -1657890.03142707 Ha -45113483.10387918 eV + | Energy correction for multipole + | error in Hartree potential : -0.08278442 Ha -2.25267866 eV + | Sum of eigenvalues per atom : -26229.42446773 eV + | Total energy (T->0) per atom : -45073.67940759 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941686 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.348 s + | Time get_set_full_local_matrix_scalapack: 1.818039 s + Time summed over all CPUs for getting density from density matrix: real work 18125.491 s, elapsed 20025.228 s + Integration grid: deviation in total charge ( - N_e) = 3.110472E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8943E-02 + | Change of sum of eigenvalues : -0.2143E+02 eV + | Change of total energy : 0.5190E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.861 s 120.828 s + | Charge density update : 43.849 s 43.851 s + | Density mixing & preconditioning : 7.939 s 7.895 s + | Hartree multipole update : 0.092 s 0.091 s + | Hartree multipole summation : 8.878 s 8.879 s + | Integration : 25.944 s 25.945 s + | Solution of K.-S. eqns. : 34.111 s 34.115 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 104924.441 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031587923 + | Charge integration error : 0.0031587923 + | Normalization factor for density and gradient : 0.9999997845 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.585684E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148094E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.585617E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00153838 eV/Angstrom + | Dipole correction potential jump : -0.16459546 eV + Time summed over all CPUs for potential: real work 4147.294 s, elapsed 4475.146 s + | RMS charge density error from multipole expansion : 0.425813E-01 + | Average real-space part of the electrostatic potential : -0.24846225 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11819.242 s, elapsed 13223.501 s + | Time get_set_full_local_matrix_scalapack: 1.965309 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.456 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97512061 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052901 eV (relative to internal zero) + | Occupation number: 1.99967347 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97239451 eV (relative to internal zero) + | Occupation number: 0.69984534 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02813450 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02814031 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.03080053 Ha -13298286.07742863 eV + | XC energy correction : -34227.79361181 Ha -931385.65255755 eV + | XC potential correction : 44477.67017183 Ha 1210298.98470972 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 950.19997195 Ha 25856.25678856 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017222 Ha -0.00468636 eV + | --------------------------- + | Total energy : -839808.62696487 Ha -22852355.45475823 eV + | Total energy, T -> 0 : -839808.62713709 Ha -22852355.45944459 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62730931 Ha -22852355.46413095 eV + + Derived energy quantities: + | Kinetic energy : 852308.82898196 Ha 23192503.25817284 eV + | Electrostatic energy : -1657889.66233502 Ha -45113473.06037351 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279484 Ha -2.25296228 eV + | Sum of eigenvalues per atom : -26229.36109946 eV + | Total energy (T->0) per atom : -45073.67940719 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941643 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.783122 s + Time summed over all CPUs for getting density from density matrix: real work 18124.657 s, elapsed 20006.556 s + Integration grid: deviation in total charge ( - N_e) = 3.074092E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8775E-02 + | Change of sum of eigenvalues : 0.3213E+02 eV + | Change of total energy : 0.1869E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.866 s 120.829 s + | Charge density update : 43.769 s 43.771 s + | Density mixing & preconditioning : 7.938 s 7.891 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.848 s 8.849 s + | Integration : 25.929 s 25.930 s + | Solution of K.-S. eqns. : 34.243 s 34.247 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 105125.316 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008500996 + | Charge integration error : 0.0008500996 + | Normalization factor for density and gradient : 0.9999999420 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.332432E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148122E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.331739E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148229 eV/Angstrom + | Dipole correction potential jump : -0.15859362 eV + Time summed over all CPUs for potential: real work 4146.651 s, elapsed 4496.170 s + | RMS charge density error from multipole expansion : 0.425788E-01 + | Average real-space part of the electrostatic potential : -0.24846928 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11818.685 s, elapsed 13237.305 s + | Time get_set_full_local_matrix_scalapack: 1.963662 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.870 s + Finished solving standard eigenproblem + | Time : 21.502 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97479406 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99978883 eV (relative to internal zero) + | Occupation number: 1.99959191 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97182606 eV (relative to internal zero) + | Occupation number: 0.67467622 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02796277 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02796557 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71144942 Ha -13298277.38744273 eV + | XC energy correction : -34227.79921846 Ha -931385.80512223 eV + | XC potential correction : 44477.67731223 Ha 1210299.17900989 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.87910807 Ha 25847.52563814 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017303 Ha -0.00470834 eV + | --------------------------- + | Total energy : -839808.62694389 Ha -22852355.45418724 eV + | Total energy, T -> 0 : -839808.62711692 Ha -22852355.45889558 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728995 Ha -22852355.46360392 eV + + Derived energy quantities: + | Kinetic energy : 852308.99571156 Ha 23192507.79511613 eV + | Electrostatic energy : -1657889.82343699 Ha -45113477.44418114 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282164 Ha -2.25369145 eV + | Sum of eigenvalues per atom : -26229.34395945 eV + | Total energy (T->0) per atom : -45073.67940611 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941539 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.336 s + | Time get_set_full_local_matrix_scalapack: 1.793243 s + Time summed over all CPUs for getting density from density matrix: real work 18123.098 s, elapsed 19987.431 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6816E-02 + | Change of sum of eigenvalues : 0.8690E+01 eV + | Change of total energy : 0.5710E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.817 s 120.782 s + | Charge density update : 43.742 s 43.745 s + | Density mixing & preconditioning : 7.915 s 7.872 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.889 s 8.889 s + | Integration : 25.956 s 25.957 s + | Solution of K.-S. eqns. : 34.173 s 34.179 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 105326.144 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0007134434 + | Charge integration error : 0.0007134434 + | Normalization factor for density and gradient : 0.9999999513 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.932963E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148185E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.933327E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00150209 eV/Angstrom + | Dipole correction potential jump : -0.16071244 eV + Time summed over all CPUs for potential: real work 4147.190 s, elapsed 4495.838 s + | RMS charge density error from multipole expansion : 0.425762E-01 + | Average real-space part of the electrostatic potential : -0.24847720 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11819.133 s, elapsed 13235.796 s + | Time get_set_full_local_matrix_scalapack: 1.983352 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.555 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97450401 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99922127 eV (relative to internal zero) + | Occupation number: 1.99952691 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97167234 eV (relative to internal zero) + | Occupation number: 0.68881871 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02754893 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02755181 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.54373428 Ha -13298272.82368168 eV + | XC energy correction : -34227.80979789 Ha -931386.09300326 eV + | XC potential correction : 44477.69087655 Ha 1210299.54811395 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.70840925 Ha 25842.88068694 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017257 Ha -0.00469577 eV + | --------------------------- + | Total energy : -839808.62694268 Ha -22852355.45415439 eV + | Total energy, T -> 0 : -839808.62711525 Ha -22852355.45885015 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728781 Ha -22852355.46354592 eV + + Derived energy quantities: + | Kinetic energy : 852309.29973838 Ha 23192516.06810692 eV + | Electrostatic energy : -1657890.11688318 Ha -45113485.42925804 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285328 Ha -2.25455251 eV + | Sum of eigenvalues per atom : -26229.33495795 eV + | Total energy (T->0) per atom : -45073.67940602 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941528 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.340 s + | Time get_set_full_local_matrix_scalapack: 1.791802 s + Time summed over all CPUs for getting density from density matrix: real work 18122.939 s, elapsed 19977.265 s + Integration grid: deviation in total charge ( - N_e) = 3.001333E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4132E-02 + | Change of sum of eigenvalues : 0.4564E+01 eV + | Change of total energy : 0.3286E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.881 s 120.848 s + | Charge density update : 43.722 s 43.725 s + | Density mixing & preconditioning : 7.932 s 7.889 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.888 s 8.889 s + | Integration : 25.953 s 25.954 s + | Solution of K.-S. eqns. : 34.246 s 34.250 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 105527.042 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001477314 + | Charge integration error : 0.0001477314 + | Normalization factor for density and gradient : 0.9999999899 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.461941E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148191E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.461941E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00149300 eV/Angstrom + | Dipole correction potential jump : -0.15974000 eV + Time summed over all CPUs for potential: real work 4147.272 s, elapsed 4492.075 s + | RMS charge density error from multipole expansion : 0.425751E-01 + | Average real-space part of the electrostatic potential : -0.24847619 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11819.000 s, elapsed 13236.455 s + | Time get_set_full_local_matrix_scalapack: 1.970988 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.424 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97439445 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99919845 eV (relative to internal zero) + | Occupation number: 1.99954820 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97151065 eV (relative to internal zero) + | Occupation number: 0.68339854 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02768779 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02769061 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.44492525 Ha -13298270.13495094 eV + | XC energy correction : -34227.81065974 Ha -931386.11645537 eV + | XC potential correction : 44477.69200128 Ha 1210299.57871940 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.60933907 Ha 25840.18485024 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017269 Ha -0.00469920 eV + | --------------------------- + | Total energy : -839808.62694094 Ha -22852355.45410699 eV + | Total energy, T -> 0 : -839808.62711363 Ha -22852355.45880620 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728633 Ha -22852355.46350540 eV + + Derived energy quantities: + | Kinetic energy : 852309.33027326 Ha 23192516.89900319 eV + | Electrostatic energy : -1657890.14655446 Ha -45113486.23665482 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285581 Ha -2.25462128 eV + | Sum of eigenvalues per atom : -26229.32965474 eV + | Total energy (T->0) per atom : -45073.67940593 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941520 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.887759 s + Time summed over all CPUs for getting density from density matrix: real work 18139.821 s, elapsed 20017.079 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2978E-02 + | Change of sum of eigenvalues : 0.2689E+01 eV + | Change of total energy : 0.4739E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.959 s 120.926 s + | Charge density update : 43.910 s 43.914 s + | Density mixing & preconditioning : 7.921 s 7.874 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.881 s 8.882 s + | Integration : 25.954 s 25.955 s + | Solution of K.-S. eqns. : 34.143 s 34.152 s + | Total energy evaluation : 0.005 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 105728.022 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999647163 + | Charge integration error : -0.0000352837 + | Normalization factor for density and gradient : 1.0000000024 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.985349E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148209E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.983516E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00150091 eV/Angstrom + | Dipole correction potential jump : -0.16058591 eV + Time summed over all CPUs for potential: real work 4146.971 s, elapsed 4489.583 s + | RMS charge density error from multipole expansion : 0.425735E-01 + | Average real-space part of the electrostatic potential : -0.24847358 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11818.680 s, elapsed 13229.732 s + | Time get_set_full_local_matrix_scalapack: 1.911975 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.883 s + Finished solving standard eigenproblem + | Time : 21.432 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97420459 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99917623 eV (relative to internal zero) + | Occupation number: 1.99958683 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97133654 eV (relative to internal zero) + | Occupation number: 0.68503396 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02783969 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02784258 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.33031442 Ha -13298267.01623174 eV + | XC energy correction : -34227.81233264 Ha -931386.16197721 eV + | XC potential correction : 44477.69419794 Ha 1210299.63849359 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.49420566 Ha 25837.05191080 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469748 eV + | --------------------------- + | Total energy : -839808.62693976 Ha -22852355.45407490 eV + | Total energy, T -> 0 : -839808.62711239 Ha -22852355.45877238 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728502 Ha -22852355.46346986 eV + + Derived energy quantities: + | Kinetic energy : 852309.39698116 Ha 23192518.71421760 eV + | Electrostatic energy : -1657890.21158829 Ha -45113488.00631528 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285759 Ha -2.25466982 eV + | Sum of eigenvalues per atom : -26229.32350342 eV + | Total energy (T->0) per atom : -45073.67940586 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941513 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.843586 s + Time summed over all CPUs for getting density from density matrix: real work 18129.337 s, elapsed 20004.745 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2485E-02 + | Change of sum of eigenvalues : 0.3119E+01 eV + | Change of total energy : 0.3210E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.838 s 120.804 s + | Charge density update : 43.820 s 43.823 s + | Density mixing & preconditioning : 7.935 s 7.892 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.890 s 8.891 s + | Integration : 25.943 s 25.945 s + | Solution of K.-S. eqns. : 34.078 s 34.091 s + | Total energy evaluation : 0.007 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 105928.874 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998791250 + | Charge integration error : -0.0001208750 + | Normalization factor for density and gradient : 1.0000000082 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.644621E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148246E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.645140E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148687 eV/Angstrom + | Dipole correction potential jump : -0.15908426 eV + Time summed over all CPUs for potential: real work 4146.834 s, elapsed 4473.050 s + | RMS charge density error from multipole expansion : 0.425732E-01 + | Average real-space part of the electrostatic potential : -0.24847451 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11818.772 s, elapsed 13240.520 s + | Time get_set_full_local_matrix_scalapack: 1.947077 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.402 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97423187 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99916927 eV (relative to internal zero) + | Occupation number: 1.99957920 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97130010 eV (relative to internal zero) + | Occupation number: 0.67842411 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786917 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02787218 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.28095925 Ha -13298265.67320914 eV + | XC energy correction : -34227.81619106 Ha -931386.26697026 eV + | XC potential correction : 44477.69917862 Ha 1210299.77402464 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.44372991 Ha 25835.67839562 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017280 Ha -0.00470209 eV + | --------------------------- + | Total energy : -839808.62693809 Ha -22852355.45402947 eV + | Total energy, T -> 0 : -839808.62711089 Ha -22852355.45873157 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728369 Ha -22852355.46343366 eV + + Derived energy quantities: + | Kinetic energy : 852309.52430804 Ha 23192522.17895818 eV + | Electrostatic energy : -1657890.33505507 Ha -45113491.36601739 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286010 Ha -2.25473793 eV + | Sum of eigenvalues per atom : -26229.32085446 eV + | Total energy (T->0) per atom : -45073.67940578 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941506 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.376 s + | Time get_set_full_local_matrix_scalapack: 1.786709 s + Time summed over all CPUs for getting density from density matrix: real work 18132.117 s, elapsed 20005.038 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2153E-02 + | Change of sum of eigenvalues : 0.1343E+01 eV + | Change of total energy : 0.4542E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.798 s 120.765 s + | Charge density update : 43.811 s 43.812 s + | Density mixing & preconditioning : 7.931 s 7.887 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.848 s 8.849 s + | Integration : 25.962 s 25.964 s + | Solution of K.-S. eqns. : 34.109 s 34.113 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 110129.688 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000345907 + | Charge integration error : 0.0000345907 + | Normalization factor for density and gradient : 0.9999999976 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.563769E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148285E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.563823E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148618 eV/Angstrom + | Dipole correction potential jump : -0.15900962 eV + Time summed over all CPUs for potential: real work 4147.259 s, elapsed 4473.484 s + | RMS charge density error from multipole expansion : 0.425734E-01 + | Average real-space part of the electrostatic potential : -0.24847855 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11821.315 s, elapsed 13226.621 s + | Time get_set_full_local_matrix_scalapack: 1.959086 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.912 s + Finished solving standard eigenproblem + | Time : 21.439 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97415761 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99917338 eV (relative to internal zero) + | Occupation number: 1.99959647 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97125019 eV (relative to internal zero) + | Occupation number: 0.68094756 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02792319 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02793003 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.21571752 Ha -13298263.89789138 eV + | XC energy correction : -34227.81888444 Ha -931386.34026082 eV + | XC potential correction : 44477.70260295 Ha 1210299.86720563 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.37775866 Ha 25833.88322667 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017276 Ha -0.00470100 eV + | --------------------------- + | Total energy : -839808.62693665 Ha -22852355.45399023 eV + | Total energy, T -> 0 : -839808.62710941 Ha -22852355.45869123 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728217 Ha -22852355.46339223 eV + + Derived energy quantities: + | Kinetic energy : 852309.63926095 Ha 23192525.30698606 eV + | Electrostatic energy : -1657890.44731316 Ha -45113494.42071547 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286209 Ha -2.25479223 eV + | Sum of eigenvalues per atom : -26229.31735284 eV + | Total energy (T->0) per atom : -45073.67940570 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941497 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.791681 s + Time summed over all CPUs for getting density from density matrix: real work 18135.933 s, elapsed 20051.746 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1950E-02 + | Change of sum of eigenvalues : 0.1775E+01 eV + | Change of total energy : 0.3924E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.874 s 120.838 s + | Charge density update : 43.867 s 43.870 s + | Density mixing & preconditioning : 7.936 s 7.891 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.846 s 8.846 s + | Integration : 25.935 s 25.937 s + | Solution of K.-S. eqns. : 34.149 s 34.152 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 110330.576 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999519558 + | Charge integration error : -0.0000480442 + | Normalization factor for density and gradient : 1.0000000033 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.517052E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148311E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.516966E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148532 eV/Angstrom + | Dipole correction potential jump : -0.15891824 eV + Time summed over all CPUs for potential: real work 4147.145 s, elapsed 4471.833 s + | RMS charge density error from multipole expansion : 0.425729E-01 + | Average real-space part of the electrostatic potential : -0.24847886 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11821.145 s, elapsed 13238.479 s + | Time get_set_full_local_matrix_scalapack: 1.967748 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.478 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97423462 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99921105 eV (relative to internal zero) + | Occupation number: 1.99958788 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97135246 eV (relative to internal zero) + | Occupation number: 0.68356799 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785859 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786687 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.26108782 Ha -13298265.13248016 eV + | XC energy correction : -34227.81976494 Ha -931386.36422044 eV + | XC potential correction : 44477.70373106 Ha 1210299.89790285 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.42288187 Ha 25835.11109165 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017268 Ha -0.00469896 eV + | --------------------------- + | Total energy : -839808.62693614 Ha -22852355.45397643 eV + | Total energy, T -> 0 : -839808.62710883 Ha -22852355.45867539 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728151 Ha -22852355.46337435 eV + + Derived energy quantities: + | Kinetic energy : 852309.70224460 Ha 23192527.02085842 eV + | Electrostatic energy : -1657890.50941581 Ha -45113496.11061441 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286204 Ha -2.25479095 eV + | Sum of eigenvalues per atom : -26229.31978793 eV + | Total energy (T->0) per atom : -45073.67940567 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941494 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.345 s + | Time get_set_full_local_matrix_scalapack: 1.828902 s + Time summed over all CPUs for getting density from density matrix: real work 18141.422 s, elapsed 20017.581 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1505E-02 + | Change of sum of eigenvalues : -0.1235E+01 eV + | Change of total energy : 0.1380E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.932 s 120.894 s + | Charge density update : 43.848 s 43.851 s + | Density mixing & preconditioning : 7.941 s 7.894 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.841 s 8.842 s + | Integration : 25.958 s 25.959 s + | Solution of K.-S. eqns. : 34.203 s 34.208 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 110531.520 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000678948 + | Charge integration error : 0.0000678948 + | Normalization factor for density and gradient : 0.9999999954 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.117320E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148328E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.117494E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148050 eV/Angstrom + | Dipole correction potential jump : -0.15840234 eV + Time summed over all CPUs for potential: real work 4146.847 s, elapsed 4497.737 s + | RMS charge density error from multipole expansion : 0.425721E-01 + | Average real-space part of the electrostatic potential : -0.24847922 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11822.607 s, elapsed 13246.637 s + | Time get_set_full_local_matrix_scalapack: 1.975644 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.507 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97418154 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99925092 eV (relative to internal zero) + | Occupation number: 1.99960790 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97124946 eV (relative to internal zero) + | Occupation number: 0.67839234 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02800145 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02800451 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.21615554 Ha -13298263.90981058 eV + | XC energy correction : -34227.81985295 Ha -931386.36661528 eV + | XC potential correction : 44477.70383051 Ha 1210299.90060910 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.37793852 Ha 25833.88812098 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017274 Ha -0.00470062 eV + | --------------------------- + | Total energy : -839808.62693576 Ha -22852355.45396611 eV + | Total energy, T -> 0 : -839808.62710851 Ha -22852355.45866672 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728125 Ha -22852355.46336734 eV + + Derived energy quantities: + | Kinetic energy : 852309.74260652 Ha 23192528.11916212 eV + | Electrostatic energy : -1657890.54968934 Ha -45113497.20651295 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286233 Ha -2.25479867 eV + | Sum of eigenvalues per atom : -26229.31737635 eV + | Total energy (T->0) per atom : -45073.67940565 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941493 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.783203 s + Time summed over all CPUs for getting density from density matrix: real work 18137.501 s, elapsed 19993.991 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1212E-02 + | Change of sum of eigenvalues : 0.1223E+01 eV + | Change of total energy : 0.1033E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.946 s 120.911 s + | Charge density update : 43.749 s 43.752 s + | Density mixing & preconditioning : 7.942 s 7.896 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.892 s 8.893 s + | Integration : 25.974 s 25.975 s + | Solution of K.-S. eqns. : 34.246 s 34.251 s + | Total energy evaluation : 0.005 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 110732.479 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999212770 + | Charge integration error : -0.0000787230 + | Normalization factor for density and gradient : 1.0000000054 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.341406E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148348E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.341152E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148276 eV/Angstrom + | Dipole correction potential jump : -0.15864389 eV + Time summed over all CPUs for potential: real work 4145.976 s, elapsed 4500.059 s + | RMS charge density error from multipole expansion : 0.425713E-01 + | Average real-space part of the electrostatic potential : -0.24847899 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.371 s, elapsed 13244.080 s + | Time get_set_full_local_matrix_scalapack: 1.952791 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.540 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97438392 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99929585 eV (relative to internal zero) + | Occupation number: 1.99957344 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97149486 eV (relative to internal zero) + | Occupation number: 0.68285227 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02780099 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02780395 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.34489877 Ha -13298267.41309191 eV + | XC energy correction : -34227.82071391 Ha -931386.39004315 eV + | XC potential correction : 44477.70494114 Ha 1210299.93083079 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.50643242 Ha 25837.38461779 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017264 Ha -0.00469785 eV + | --------------------------- + | Total energy : -839808.62693542 Ha -22852355.45395681 eV + | Total energy, T -> 0 : -839808.62710806 Ha -22852355.45865466 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728071 Ha -22852355.46335251 eV + + Derived energy quantities: + | Kinetic energy : 852309.79820869 Ha 23192529.63217418 eV + | Electrostatic energy : -1657890.60443021 Ha -45113498.69608783 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286326 Ha -2.25482398 eV + | Sum of eigenvalues per atom : -26229.32428618 eV + | Total energy (T->0) per atom : -45073.67940563 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941490 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.822518 s + Time summed over all CPUs for getting density from density matrix: real work 18148.571 s, elapsed 20041.685 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1066E-02 + | Change of sum of eigenvalues : -0.3503E+01 eV + | Change of total energy : 0.9298E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.064 s 121.031 s + | Charge density update : 43.881 s 43.884 s + | Density mixing & preconditioning : 7.948 s 7.903 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.897 s 8.897 s + | Integration : 25.969 s 25.971 s + | Solution of K.-S. eqns. : 34.231 s 34.234 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 110933.557 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000672911 + | Charge integration error : 0.0000672911 + | Normalization factor for density and gradient : 0.9999999954 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.370399E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148359E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.370625E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148366 eV/Angstrom + | Dipole correction potential jump : -0.15874086 eV + Time summed over all CPUs for potential: real work 4146.324 s, elapsed 4470.011 s + | RMS charge density error from multipole expansion : 0.425707E-01 + | Average real-space part of the electrostatic potential : -0.24847920 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.126 s, elapsed 13222.201 s + | Time get_set_full_local_matrix_scalapack: 1.985454 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.940 s + Finished solving standard eigenproblem + | Time : 21.636 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97431490 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99933213 eV (relative to internal zero) + | Occupation number: 1.99959678 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97141826 eV (relative to internal zero) + | Occupation number: 0.68206436 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02791387 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02791687 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.30424958 Ha -13298266.30697126 eV + | XC energy correction : -34227.82036704 Ha -931386.38060455 eV + | XC potential correction : 44477.70448146 Ha 1210299.91832249 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.46589626 Ha 25836.28157277 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469747 eV + | --------------------------- + | Total energy : -839808.62693520 Ha -22852355.45395089 eV + | Total energy, T -> 0 : -839808.62710783 Ha -22852355.45864836 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728046 Ha -22852355.46334583 eV + + Derived energy quantities: + | Kinetic energy : 852309.82211009 Ha 23192530.28256420 eV + | Electrostatic energy : -1657890.62867825 Ha -45113499.35591054 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286277 Ha -2.25481074 eV + | Sum of eigenvalues per atom : -26229.32210448 eV + | Total energy (T->0) per atom : -45073.67940562 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941488 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.771389 s + Time summed over all CPUs for getting density from density matrix: real work 18143.960 s, elapsed 20037.482 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8525E-03 + | Change of sum of eigenvalues : 0.1106E+01 eV + | Change of total energy : 0.5921E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.079 s 121.047 s + | Charge density update : 43.825 s 43.828 s + | Density mixing & preconditioning : 7.933 s 7.889 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.838 s 8.838 s + | Integration : 25.926 s 25.928 s + | Solution of K.-S. eqns. : 34.419 s 34.422 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 111134.654 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998887251 + | Charge integration error : -0.0001112749 + | Normalization factor for density and gradient : 1.0000000076 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.546305E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148369E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.546385E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148628 eV/Angstrom + | Dipole correction potential jump : -0.15902095 eV + Time summed over all CPUs for potential: real work 4145.988 s, elapsed 4471.441 s + | RMS charge density error from multipole expansion : 0.425700E-01 + | Average real-space part of the electrostatic potential : -0.24847772 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.039 s, elapsed 13249.960 s + | Time get_set_full_local_matrix_scalapack: 1.932093 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.936 s + Finished solving standard eigenproblem + | Time : 21.542 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97431616 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99933370 eV (relative to internal zero) + | Occupation number: 1.99959685 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97143154 eV (relative to internal zero) + | Occupation number: 0.68331229 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02790216 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02790237 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31207004 Ha -13298266.51977685 eV + | XC energy correction : -34227.82052011 Ha -931386.38476962 eV + | XC potential correction : 44477.70469764 Ha 1210299.92420500 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.47365381 Ha 25836.49266633 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017259 Ha -0.00469644 eV + | --------------------------- + | Total energy : -839808.62693500 Ha -22852355.45394547 eV + | Total energy, T -> 0 : -839808.62710760 Ha -22852355.45864191 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62728019 Ha -22852355.46333834 eV + + Derived energy quantities: + | Kinetic energy : 852309.84696430 Ha 23192530.95888160 eV + | Electrostatic energy : -1657890.65337919 Ha -45113500.02805746 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286180 Ha -2.25478424 eV + | Sum of eigenvalues per atom : -26229.32252421 eV + | Total energy (T->0) per atom : -45073.67940561 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941487 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.341 s + | Time get_set_full_local_matrix_scalapack: 1.817154 s + Time summed over all CPUs for getting density from density matrix: real work 18147.288 s, elapsed 20020.394 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6900E-03 + | Change of sum of eigenvalues : -0.2128E+00 eV + | Change of total energy : 0.5417E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.985 s 120.951 s + | Charge density update : 43.835 s 43.837 s + | Density mixing & preconditioning : 7.939 s 7.893 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.841 s 8.841 s + | Integration : 25.980 s 25.982 s + | Solution of K.-S. eqns. : 34.250 s 34.256 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 111335.655 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998439832 + | Charge integration error : -0.0001560168 + | Normalization factor for density and gradient : 1.0000000106 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.224689E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148379E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.224750E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148542 eV/Angstrom + | Dipole correction potential jump : -0.15892833 eV + Time summed over all CPUs for potential: real work 4146.076 s, elapsed 4498.533 s + | RMS charge density error from multipole expansion : 0.425695E-01 + | Average real-space part of the electrostatic potential : -0.24847610 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.159 s, elapsed 13248.494 s + | Time get_set_full_local_matrix_scalapack: 1.956064 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.516 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97433676 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99932673 eV (relative to internal zero) + | Occupation number: 1.99959086 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97144732 eV (relative to internal zero) + | Occupation number: 0.68281245 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02787940 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02788179 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32172782 Ha -13298266.78257850 eV + | XC energy correction : -34227.82097900 Ha -931386.39725661 eV + | XC potential correction : 44477.70531414 Ha 1210299.94098080 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48315429 Ha 25836.75118779 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017261 Ha -0.00469709 eV + | --------------------------- + | Total energy : -839808.62693469 Ha -22852355.45393685 eV + | Total energy, T -> 0 : -839808.62710730 Ha -22852355.45863394 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727992 Ha -22852355.46333103 eV + + Derived energy quantities: + | Kinetic energy : 852309.87498776 Ha 23192531.72143897 eV + | Electrostatic energy : -1657890.68094346 Ha -45113500.77811921 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286087 Ha -2.25475898 eV + | Sum of eigenvalues per atom : -26229.32304256 eV + | Total energy (T->0) per atom : -45073.67940559 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941485 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.799429 s + Time summed over all CPUs for getting density from density matrix: real work 18141.176 s, elapsed 20040.318 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5868E-03 + | Change of sum of eigenvalues : -0.2628E+00 eV + | Change of total energy : 0.8623E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.072 s 121.036 s + | Charge density update : 43.860 s 43.863 s + | Density mixing & preconditioning : 7.941 s 7.895 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.893 s 8.894 s + | Integration : 25.978 s 25.979 s + | Solution of K.-S. eqns. : 34.255 s 34.258 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 111536.740 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999317499 + | Charge integration error : -0.0000682501 + | Normalization factor for density and gradient : 1.0000000047 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.731365E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148389E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.729360E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148981 eV/Angstrom + | Dipole correction potential jump : -0.15939834 eV + Time summed over all CPUs for potential: real work 4146.643 s, elapsed 4481.641 s + | RMS charge density error from multipole expansion : 0.425694E-01 + | Average real-space part of the electrostatic potential : -0.24847660 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.138 s, elapsed 13238.063 s + | Time get_set_full_local_matrix_scalapack: 1.973674 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.948 s + Finished solving standard eigenproblem + | Time : 21.536 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435449 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99933421 eV (relative to internal zero) + | Occupation number: 1.99958861 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97148999 eV (relative to internal zero) + | Occupation number: 0.68540290 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02784421 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02784721 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.34612075 Ha -13298267.44634377 eV + | XC energy correction : -34227.82123886 Ha -931386.40432789 eV + | XC potential correction : 44477.70564309 Ha 1210299.94993202 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.50747803 Ha 25837.41307019 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017257 Ha -0.00469587 eV + | --------------------------- + | Total energy : -839808.62693480 Ha -22852355.45393978 eV + | Total energy, T -> 0 : -839808.62710737 Ha -22852355.45863565 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727994 Ha -22852355.46333151 eV + + Derived energy quantities: + | Kinetic energy : 852309.90151673 Ha 23192532.44332898 eV + | Electrostatic energy : -1657890.70721267 Ha -45113501.49294087 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286023 Ha -2.25474171 eV + | Sum of eigenvalues per atom : -26229.32435176 eV + | Total energy (T->0) per atom : -45073.67940559 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941486 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.346 s + | Time get_set_full_local_matrix_scalapack: 1.783216 s + Time summed over all CPUs for getting density from density matrix: real work 18145.396 s, elapsed 20034.560 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5120E-03 + | Change of sum of eigenvalues : -0.6638E+00 eV + | Change of total energy : -0.2933E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.036 s 121.000 s + | Charge density update : 43.834 s 43.837 s + | Density mixing & preconditioning : 7.939 s 7.893 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.860 s 8.861 s + | Integration : 25.957 s 25.958 s + | Solution of K.-S. eqns. : 34.303 s 34.306 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 111737.788 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999582258 + | Charge integration error : -0.0000417742 + | Normalization factor for density and gradient : 1.0000000028 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.849522E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148397E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.849295E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148385 eV/Angstrom + | Dipole correction potential jump : -0.15876036 eV + Time summed over all CPUs for potential: real work 4147.027 s, elapsed 4497.395 s + | RMS charge density error from multipole expansion : 0.425693E-01 + | Average real-space part of the electrostatic potential : -0.24847688 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.553 s, elapsed 13236.564 s + | Time get_set_full_local_matrix_scalapack: 1.957457 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.914 s + Finished solving standard eigenproblem + | Time : 21.481 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97440325 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99935633 eV (relative to internal zero) + | Occupation number: 1.99958271 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97151638 eV (relative to internal zero) + | Occupation number: 0.68307937 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02783995 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02784293 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.36076107 Ha -13298267.84472709 eV + | XC energy correction : -34227.82154534 Ha -931386.41266759 eV + | XC potential correction : 44477.70603558 Ha 1210299.96061202 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.52203277 Ha 25837.80912505 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017265 Ha -0.00469805 eV + | --------------------------- + | Total energy : -839808.62693436 Ha -22852355.45392795 eV + | Total energy, T -> 0 : -839808.62710701 Ha -22852355.45862600 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727966 Ha -22852355.46332406 eV + + Derived energy quantities: + | Kinetic energy : 852309.92613112 Ha 23192533.11312048 eV + | Electrostatic energy : -1657890.73152014 Ha -45113502.15438084 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285974 Ha -2.25472824 eV + | Sum of eigenvalues per atom : -26229.32513753 eV + | Total energy (T->0) per atom : -45073.67940557 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941484 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.771966 s + Time summed over all CPUs for getting density from density matrix: real work 18151.547 s, elapsed 20052.830 s + Integration grid: deviation in total charge ( - N_e) = 3.856258E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6295E-03 + | Change of sum of eigenvalues : -0.3984E+00 eV + | Change of total energy : 0.1183E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.972 s 120.940 s + | Charge density update : 43.858 s 43.860 s + | Density mixing & preconditioning : 7.935 s 7.891 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.891 s 8.892 s + | Integration : 25.954 s 25.956 s + | Solution of K.-S. eqns. : 34.196 s 34.200 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240614, Time : 111938.779 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000251570 + | Charge integration error : 0.0000251570 + | Normalization factor for density and gradient : 0.9999999983 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.139641E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148402E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.138473E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148713 eV/Angstrom + | Dipole correction potential jump : -0.15911152 eV + Time summed over all CPUs for potential: real work 4147.246 s, elapsed 4474.146 s + | RMS charge density error from multipole expansion : 0.425691E-01 + | Average real-space part of the electrostatic potential : -0.24847755 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.699 s, elapsed 13236.935 s + | Time get_set_full_local_matrix_scalapack: 1.946272 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.945 s + Finished solving standard eigenproblem + | Time : 21.502 s + Finished back-transformation of eigenvectors + | Time : 3.080 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97436284 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99936857 eV (relative to internal zero) + | Occupation number: 1.99959430 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97148885 eV (relative to internal zero) + | Occupation number: 0.68441631 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02787973 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02788267 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.34499607 Ha -13298267.41573973 eV + | XC energy correction : -34227.82135607 Ha -931386.40751724 eV + | XC potential correction : 44477.70577976 Ha 1210299.95365083 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.50633417 Ha 25837.38194423 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017261 Ha -0.00469691 eV + | --------------------------- + | Total energy : -839808.62693452 Ha -22852355.45393224 eV + | Total energy, T -> 0 : -839808.62710713 Ha -22852355.45862916 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727974 Ha -22852355.46332607 eV + + Derived energy quantities: + | Kinetic energy : 852309.93951420 Ha 23192533.47729262 eV + | Electrostatic energy : -1657890.74509265 Ha -45113502.52370762 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285917 Ha -2.25471274 eV + | Sum of eigenvalues per atom : -26229.32429140 eV + | Total energy (T->0) per atom : -45073.67940558 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941484 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.806239 s + Time summed over all CPUs for getting density from density matrix: real work 18146.011 s, elapsed 20048.047 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3885E-03 + | Change of sum of eigenvalues : 0.4290E+00 eV + | Change of total energy : -0.4296E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.030 s 120.995 s + | Charge density update : 43.872 s 43.874 s + | Density mixing & preconditioning : 7.942 s 7.895 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.846 s 8.847 s + | Integration : 25.955 s 25.957 s + | Solution of K.-S. eqns. : 34.278 s 34.282 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240614, Time : 112139.822 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999458650 + | Charge integration error : -0.0000541350 + | Normalization factor for density and gradient : 1.0000000037 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.508718E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148406E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.508637E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148472 eV/Angstrom + | Dipole correction potential jump : -0.15885382 eV + Time summed over all CPUs for potential: real work 4146.270 s, elapsed 4471.399 s + | RMS charge density error from multipole expansion : 0.425688E-01 + | Average real-space part of the electrostatic potential : -0.24847703 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.002 s, elapsed 13246.892 s + | Time get_set_full_local_matrix_scalapack: 1.956069 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.941 s + Finished solving standard eigenproblem + | Time : 21.523 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97437423 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99936741 eV (relative to internal zero) + | Occupation number: 1.99959156 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97149055 eV (relative to internal zero) + | Occupation number: 0.68341046 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02787686 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02787979 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.34378365 Ha -13298267.38274820 eV + | XC energy correction : -34227.82166471 Ha -931386.41591595 eV + | XC potential correction : 44477.70618737 Ha 1210299.96474264 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.50502304 Ha 25837.34626659 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469754 eV + | --------------------------- + | Total energy : -839808.62693426 Ha -22852355.45392524 eV + | Total energy, T -> 0 : -839808.62710689 Ha -22852355.45862278 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727952 Ha -22852355.46332032 eV + + Derived energy quantities: + | Kinetic energy : 852309.95539942 Ha 23192533.90955149 eV + | Electrostatic energy : -1657890.76066897 Ha -45113502.94756079 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285902 Ha -2.25470872 eV + | Sum of eigenvalues per atom : -26229.32422633 eV + | Total energy (T->0) per atom : -45073.67940557 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941483 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.799274 s + Time summed over all CPUs for getting density from density matrix: real work 18146.141 s, elapsed 20065.138 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4972E-03 + | Change of sum of eigenvalues : 0.3299E-01 eV + | Change of total energy : 0.6998E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.045 s 121.013 s + | Charge density update : 43.884 s 43.886 s + | Density mixing & preconditioning : 7.936 s 7.892 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.841 s 8.842 s + | Integration : 25.974 s 25.976 s + | Solution of K.-S. eqns. : 34.271 s 34.277 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240614, Time : 112340.881 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999177323 + | Charge integration error : -0.0000822677 + | Normalization factor for density and gradient : 1.0000000056 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.192038E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148412E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.192060E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148391 eV/Angstrom + | Dipole correction potential jump : -0.15876772 eV + Time summed over all CPUs for potential: real work 4146.338 s, elapsed 4498.712 s + | RMS charge density error from multipole expansion : 0.425686E-01 + | Average real-space part of the electrostatic potential : -0.24847647 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11825.417 s, elapsed 13241.277 s + | Time get_set_full_local_matrix_scalapack: 1.964286 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.937 s + Finished solving standard eigenproblem + | Time : 21.552 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97440545 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99935465 eV (relative to internal zero) + | Occupation number: 1.99958184 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97152166 eV (relative to internal zero) + | Occupation number: 0.68339803 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02783299 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02783592 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.35684650 Ha -13298267.73820631 eV + | XC energy correction : -34227.82229983 Ha -931386.43319829 eV + | XC potential correction : 44477.70701935 Ha 1210299.98738193 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.51788920 Ha 25837.69637278 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469752 eV + | --------------------------- + | Total energy : -839808.62693408 Ha -22852355.45392023 eV + | Total energy, T -> 0 : -839808.62710671 Ha -22852355.45861775 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727934 Ha -22852355.46331527 eV + + Derived energy quantities: + | Kinetic energy : 852309.97829013 Ha 23192534.53243938 eV + | Electrostatic energy : -1657890.78292438 Ha -45113503.55316132 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285933 Ha -2.25471709 eV + | Sum of eigenvalues per atom : -26229.32492743 eV + | Total energy (T->0) per atom : -45073.67940556 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941482 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.375 s + | Time get_set_full_local_matrix_scalapack: 1.763173 s + Time summed over all CPUs for getting density from density matrix: real work 18149.441 s, elapsed 20047.276 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3325E-03 + | Change of sum of eigenvalues : -0.3555E+00 eV + | Change of total energy : 0.5015E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.102 s 121.070 s + | Charge density update : 43.870 s 43.872 s + | Density mixing & preconditioning : 7.939 s 7.896 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.894 s 8.895 s + | Integration : 25.964 s 25.965 s + | Solution of K.-S. eqns. : 34.296 s 34.301 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240614, Time : 112541.997 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000007734 + | Charge integration error : 0.0000007734 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.104874E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148415E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.104988E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148347 eV/Angstrom + | Dipole correction potential jump : -0.15872045 eV + Time summed over all CPUs for potential: real work 4145.845 s, elapsed 4496.515 s + | RMS charge density error from multipole expansion : 0.425684E-01 + | Average real-space part of the electrostatic potential : -0.24847651 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.897 s, elapsed 13243.204 s + | Time get_set_full_local_matrix_scalapack: 1.955886 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.553 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97437886 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99934374 eV (relative to internal zero) + | Occupation number: 1.99958533 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97148987 eV (relative to internal zero) + | Occupation number: 0.68285880 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785387 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02785680 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.33690157 Ha -13298267.19547713 eV + | XC energy correction : -34227.82253804 Ha -931386.43968040 eV + | XC potential correction : 44477.70732702 Ha 1210299.99575400 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.49787490 Ha 25837.15175593 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017264 Ha -0.00469774 eV + | --------------------------- + | Total energy : -839808.62693399 Ha -22852355.45391793 eV + | Total energy, T -> 0 : -839808.62710663 Ha -22852355.45861566 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727927 Ha -22852355.46331340 eV + + Derived energy quantities: + | Kinetic energy : 852309.98897602 Ha 23192534.82321722 eV + | Electrostatic energy : -1657890.79337197 Ha -45113503.83745475 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285983 Ha -2.25473080 eV + | Sum of eigenvalues per atom : -26229.32385696 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941482 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.361 s + | Time get_set_full_local_matrix_scalapack: 1.797489 s + Time summed over all CPUs for getting density from density matrix: real work 18147.565 s, elapsed 20017.556 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2380E-03 + | Change of sum of eigenvalues : 0.5427E+00 eV + | Change of total energy : 0.2303E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.118 s 121.084 s + | Charge density update : 43.832 s 43.834 s + | Density mixing & preconditioning : 7.932 s 7.889 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.895 s 8.896 s + | Integration : 25.967 s 25.968 s + | Solution of K.-S. eqns. : 34.351 s 34.355 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240614, Time : 112743.130 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999787364 + | Charge integration error : -0.0000212636 + | Normalization factor for density and gradient : 1.0000000015 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.601813E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148418E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.601821E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148293 eV/Angstrom + | Dipole correction potential jump : -0.15866229 eV + Time summed over all CPUs for potential: real work 4145.924 s, elapsed 4485.490 s + | RMS charge density error from multipole expansion : 0.425683E-01 + | Average real-space part of the electrostatic potential : -0.24847655 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.832 s, elapsed 13233.590 s + | Time get_set_full_local_matrix_scalapack: 1.903345 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.677 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97438806 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99933210 eV (relative to internal zero) + | Occupation number: 1.99958069 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97149820 eV (relative to internal zero) + | Occupation number: 0.68276840 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02783390 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02783685 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.34002775 Ha -13298267.28054472 eV + | XC energy correction : -34227.82283680 Ha -931386.44781011 eV + | XC potential correction : 44477.70771368 Ha 1210300.00627550 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.50091325 Ha 25837.23443354 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017264 Ha -0.00469784 eV + | --------------------------- + | Total energy : -839808.62693393 Ha -22852355.45391612 eV + | Total energy, T -> 0 : -839808.62710657 Ha -22852355.45861397 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727921 Ha -22852355.46331181 eV + + Derived energy quantities: + | Kinetic energy : 852310.00224936 Ha 23192535.18440330 eV + | Electrostatic energy : -1657890.80634649 Ha -45113504.19050932 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286026 Ha -2.25474251 eV + | Sum of eigenvalues per atom : -26229.32402474 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941482 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.817765 s + Time summed over all CPUs for getting density from density matrix: real work 18149.691 s, elapsed 20047.962 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1900E-03 + | Change of sum of eigenvalues : -0.8507E-01 eV + | Change of total energy : 0.1802E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.162 s 121.126 s + | Charge density update : 43.870 s 43.873 s + | Density mixing & preconditioning : 7.937 s 7.891 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.868 s 8.869 s + | Integration : 25.948 s 25.950 s + | Solution of K.-S. eqns. : 34.382 s 34.391 s + | Total energy evaluation : 0.017 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240614, Time : 112944.302 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000531923 + | Charge integration error : 0.0000531923 + | Normalization factor for density and gradient : 0.9999999964 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.575148E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148419E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.575318E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148373 eV/Angstrom + | Dipole correction potential jump : -0.15874792 eV + Time summed over all CPUs for potential: real work 4145.924 s, elapsed 4495.462 s + | RMS charge density error from multipole expansion : 0.425682E-01 + | Average real-space part of the electrostatic potential : -0.24847734 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11824.957 s, elapsed 13238.231 s + | Time get_set_full_local_matrix_scalapack: 1.971224 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.948 s + Finished solving standard eigenproblem + | Time : 21.641 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97433560 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99932103 eV (relative to internal zero) + | Occupation number: 1.99958986 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97144328 eV (relative to internal zero) + | Occupation number: 0.68251281 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02787775 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02788072 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31024324 Ha -13298266.47006708 eV + | XC energy correction : -34227.82269857 Ha -931386.44404849 eV + | XC potential correction : 44477.70752274 Ha 1210300.00107990 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.47118145 Ha 25836.42538999 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017264 Ha -0.00469776 eV + | --------------------------- + | Total energy : -839808.62693392 Ha -22852355.45391601 eV + | Total energy, T -> 0 : -839808.62710656 Ha -22852355.45861377 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727920 Ha -22852355.46331153 eV + + Derived energy quantities: + | Kinetic energy : 852310.00664796 Ha 23192535.30409533 eV + | Electrostatic energy : -1657890.81088332 Ha -45113504.31396285 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286076 Ha -2.25475589 eV + | Sum of eigenvalues per atom : -26229.32242617 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941482 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.334 s + | Time get_set_full_local_matrix_scalapack: 1.787784 s + Time summed over all CPUs for getting density from density matrix: real work 18156.443 s, elapsed 20028.235 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1945E-03 + | Change of sum of eigenvalues : 0.8105E+00 eV + | Change of total energy : 0.1172E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.173 s 121.140 s + | Charge density update : 43.818 s 43.821 s + | Density mixing & preconditioning : 7.947 s 7.905 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.888 s 8.888 s + | Integration : 25.958 s 25.959 s + | Solution of K.-S. eqns. : 34.423 s 34.427 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240614, Time : 113145.492 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999673139 + | Charge integration error : -0.0000326861 + | Normalization factor for density and gradient : 1.0000000022 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.445202E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148420E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.445215E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148381 eV/Angstrom + | Dipole correction potential jump : -0.15875668 eV + Time summed over all CPUs for potential: real work 4146.294 s, elapsed 4497.349 s + | RMS charge density error from multipole expansion : 0.425681E-01 + | Average real-space part of the electrostatic potential : -0.24847726 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11825.219 s, elapsed 13248.119 s + | Time get_set_full_local_matrix_scalapack: 1.960115 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.932 s + Finished solving standard eigenproblem + | Time : 21.521 s + Finished back-transformation of eigenvectors + | Time : 3.138 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435616 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931709 eV (relative to internal zero) + | Occupation number: 1.99958445 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146531 eV (relative to internal zero) + | Occupation number: 0.68266575 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785179 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02785476 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32277382 Ha -13298266.81104166 eV + | XC energy correction : -34227.82285337 Ha -931386.44826083 eV + | XC potential correction : 44477.70772508 Ha 1210300.00658565 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48366452 Ha 25836.76507173 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017264 Ha -0.00469765 eV + | --------------------------- + | Total energy : -839808.62693390 Ha -22852355.45391544 eV + | Total energy, T -> 0 : -839808.62710654 Ha -22852355.45861309 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727917 Ha -22852355.46331074 eV + + Derived energy quantities: + | Kinetic energy : 852310.01120768 Ha 23192535.42817156 eV + | Electrostatic energy : -1657890.81528822 Ha -45113504.43382617 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286095 Ha -2.25476129 eV + | Sum of eigenvalues per atom : -26229.32309870 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.881765 s + Time summed over all CPUs for getting density from density matrix: real work 18154.153 s, elapsed 20072.949 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1254E-03 + | Change of sum of eigenvalues : -0.3410E+00 eV + | Change of total energy : 0.5670E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.282 s 121.245 s + | Charge density update : 44.007 s 44.009 s + | Density mixing & preconditioning : 7.939 s 7.892 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.891 s 8.892 s + | Integration : 25.977 s 25.979 s + | Solution of K.-S. eqns. : 34.312 s 34.322 s + | Total energy evaluation : 0.004 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240614, Time : 113346.788 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000065008 + | Charge integration error : 0.0000065008 + | Normalization factor for density and gradient : 0.9999999996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.353909E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.354167E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148400 eV/Angstrom + | Dipole correction potential jump : -0.15877721 eV + Time summed over all CPUs for potential: real work 4146.464 s, elapsed 4486.365 s + | RMS charge density error from multipole expansion : 0.425681E-01 + | Average real-space part of the electrostatic potential : -0.24847752 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11826.119 s, elapsed 13246.969 s + | Time get_set_full_local_matrix_scalapack: 1.961750 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.569 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435498 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931945 eV (relative to internal zero) + | Occupation number: 1.99958524 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146393 eV (relative to internal zero) + | Occupation number: 0.68264527 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785552 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02785849 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32259003 Ha -13298266.80604024 eV + | XC energy correction : -34227.82283849 Ha -931386.44785600 eV + | XC potential correction : 44477.70770183 Ha 1210300.00595318 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48348910 Ha 25836.76029818 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469761 eV + | --------------------------- + | Total energy : -839808.62693389 Ha -22852355.45391521 eV + | Total energy, T -> 0 : -839808.62710653 Ha -22852355.45861282 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727916 Ha -22852355.46331043 eV + + Derived energy quantities: + | Kinetic energy : 852310.01480060 Ha 23192535.52593968 eV + | Electrostatic energy : -1657890.81889600 Ha -45113504.53199890 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286111 Ha -2.25476545 eV + | Sum of eigenvalues per atom : -26229.32308884 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.780249 s + Time summed over all CPUs for getting density from density matrix: real work 18154.274 s, elapsed 19986.246 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1007E-03 + | Change of sum of eigenvalues : 0.5001E-02 eV + | Change of total energy : 0.2281E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.004 s 120.967 s + | Charge density update : 43.747 s 43.749 s + | Density mixing & preconditioning : 7.940 s 7.893 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.871 s 8.871 s + | Integration : 25.975 s 25.977 s + | Solution of K.-S. eqns. : 34.316 s 34.324 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240614, Time : 113547.804 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000120485 + | Charge integration error : 0.0000120485 + | Normalization factor for density and gradient : 0.9999999992 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.439394E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148422E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.439237E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148481 eV/Angstrom + | Dipole correction potential jump : -0.15886362 eV + Time summed over all CPUs for potential: real work 4147.161 s, elapsed 4484.040 s + | RMS charge density error from multipole expansion : 0.425681E-01 + | Average real-space part of the electrostatic potential : -0.24847782 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11825.421 s, elapsed 13249.405 s + | Time get_set_full_local_matrix_scalapack: 1.980752 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.977 s + Finished solving standard eigenproblem + | Time : 21.584 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435158 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99932158 eV (relative to internal zero) + | Occupation number: 1.99958646 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146382 eV (relative to internal zero) + | Occupation number: 0.68298692 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785776 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786073 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32287842 Ha -13298266.81388790 eV + | XC energy correction : -34227.82281050 Ha -931386.44709434 eV + | XC potential correction : 44477.70766118 Ha 1210300.00484706 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48379014 Ha 25836.76849005 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469738 eV + | --------------------------- + | Total energy : -839808.62693390 Ha -22852355.45391546 eV + | Total energy, T -> 0 : -839808.62710653 Ha -22852355.45861284 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727915 Ha -22852355.46331023 eV + + Derived energy quantities: + | Kinetic energy : 852310.01723312 Ha 23192535.59213218 eV + | Electrostatic energy : -1657890.82135653 Ha -45113504.59895330 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286126 Ha -2.25476972 eV + | Sum of eigenvalues per atom : -26229.32310432 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.412 s + | Time get_set_full_local_matrix_scalapack: 1.761833 s + Time summed over all CPUs for getting density from density matrix: real work 18157.707 s, elapsed 20043.120 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8073E-04 + | Change of sum of eigenvalues : -0.7848E-02 eV + | Change of total energy : -0.2471E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.216 s 121.178 s + | Charge density update : 43.895 s 43.897 s + | Density mixing & preconditioning : 7.947 s 7.901 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.866 s 8.866 s + | Integration : 25.979 s 25.980 s + | Solution of K.-S. eqns. : 34.389 s 34.393 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240614, Time : 113749.029 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999991719 + | Charge integration error : -0.0000008281 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.489309E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148423E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.489509E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148425 eV/Angstrom + | Dipole correction potential jump : -0.15880327 eV + Time summed over all CPUs for potential: real work 4147.314 s, elapsed 4494.676 s + | RMS charge density error from multipole expansion : 0.425681E-01 + | Average real-space part of the electrostatic potential : -0.24847779 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11826.000 s, elapsed 13242.827 s + | Time get_set_full_local_matrix_scalapack: 1.971465 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.975 s + Finished solving standard eigenproblem + | Time : 21.514 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435180 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99932209 eV (relative to internal zero) + | Occupation number: 1.99958653 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146143 eV (relative to internal zero) + | Occupation number: 0.68271585 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786066 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786363 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32134437 Ha -13298266.77214419 eV + | XC energy correction : -34227.82283611 Ha -931386.44779136 eV + | XC potential correction : 44477.70769473 Ha 1210300.00575980 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48224818 Ha 25836.72653126 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469759 eV + | --------------------------- + | Total energy : -839808.62693388 Ha -22852355.45391482 eV + | Total energy, T -> 0 : -839808.62710651 Ha -22852355.45861241 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727915 Ha -22852355.46331001 eV + + Derived energy quantities: + | Kinetic energy : 852310.01922643 Ha 23192535.64637291 eV + | Electrostatic energy : -1657890.82332420 Ha -45113504.65249637 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286126 Ha -2.25476949 eV + | Sum of eigenvalues per atom : -26229.32302198 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.343 s + | Time get_set_full_local_matrix_scalapack: 1.837036 s + Time summed over all CPUs for getting density from density matrix: real work 18153.279 s, elapsed 20044.737 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4937E-04 + | Change of sum of eigenvalues : 0.4174E-01 eV + | Change of total energy : 0.6399E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.168 s 121.136 s + | Charge density update : 43.905 s 43.907 s + | Density mixing & preconditioning : 7.945 s 7.903 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.886 s 8.886 s + | Integration : 25.966 s 25.968 s + | Solution of K.-S. eqns. : 34.328 s 34.331 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240614, Time : 113950.215 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000017213 + | Charge integration error : 0.0000017213 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.212435E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148422E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.212276E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148456 eV/Angstrom + | Dipole correction potential jump : -0.15883665 eV + Time summed over all CPUs for potential: real work 4147.083 s, elapsed 4471.644 s + | RMS charge density error from multipole expansion : 0.425680E-01 + | Average real-space part of the electrostatic potential : -0.24847776 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11825.749 s, elapsed 13242.536 s + | Time get_set_full_local_matrix_scalapack: 1.985956 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.539 s + Finished back-transformation of eigenvectors + | Time : 3.121 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435147 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99932115 eV (relative to internal zero) + | Occupation number: 1.99958639 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146289 eV (relative to internal zero) + | Occupation number: 0.68290136 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785826 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786123 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32190407 Ha -13298266.78737447 eV + | XC energy correction : -34227.82285618 Ha -931386.44833734 eV + | XC potential correction : 44477.70772139 Ha 1210300.00648529 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48280129 Ha 25836.74158194 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693388 Ha -22852355.45391491 eV + | Total energy, T -> 0 : -839808.62710651 Ha -22852355.45861243 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727914 Ha -22852355.46330994 eV + + Derived energy quantities: + | Kinetic energy : 852310.01908632 Ha 23192535.64256030 eV + | Electrostatic energy : -1657890.82316403 Ha -45113504.64813787 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286129 Ha -2.25477055 eV + | Sum of eigenvalues per atom : -26229.32305202 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.802120 s + Time summed over all CPUs for getting density from density matrix: real work 18156.280 s, elapsed 20099.880 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5628E-04 + | Change of sum of eigenvalues : -0.1523E-01 eV + | Change of total energy : -0.9503E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.186 s 121.149 s + | Charge density update : 43.967 s 43.969 s + | Density mixing & preconditioning : 7.940 s 7.895 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.841 s 8.842 s + | Integration : 25.966 s 25.967 s + | Solution of K.-S. eqns. : 34.327 s 34.334 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240614, Time : 114151.412 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000032009 + | Charge integration error : 0.0000032009 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.524386E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148422E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.524217E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148456 eV/Angstrom + | Dipole correction potential jump : -0.15883679 eV + Time summed over all CPUs for potential: real work 4147.240 s, elapsed 4503.599 s + | RMS charge density error from multipole expansion : 0.425680E-01 + | Average real-space part of the electrostatic potential : -0.24847770 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11825.978 s, elapsed 13229.556 s + | Time get_set_full_local_matrix_scalapack: 1.952322 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.946 s + Finished solving standard eigenproblem + | Time : 21.540 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434932 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931955 eV (relative to internal zero) + | Occupation number: 1.99958651 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146034 eV (relative to internal zero) + | Occupation number: 0.68285952 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785921 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786218 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32017705 Ha -13298266.74037982 eV + | XC energy correction : -34227.82289740 Ha -931386.44945912 eV + | XC potential correction : 44477.70777609 Ha 1210300.00797378 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48106080 Ha 25836.69422077 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693387 Ha -22852355.45391472 eV + | Total energy, T -> 0 : -839808.62710650 Ha -22852355.45861222 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727913 Ha -22852355.46330972 eV + + Derived energy quantities: + | Kinetic energy : 852310.01918944 Ha 23192535.64536632 eV + | Electrostatic energy : -1657890.82322592 Ha -45113504.64982193 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286141 Ha -2.25477368 eV + | Sum of eigenvalues per atom : -26229.32295933 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.340 s + | Time get_set_full_local_matrix_scalapack: 1.796304 s + Time summed over all CPUs for getting density from density matrix: real work 18163.247 s, elapsed 20031.674 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3833E-04 + | Change of sum of eigenvalues : 0.4699E-01 eV + | Change of total energy : 0.1964E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.066 s 121.030 s + | Charge density update : 43.839 s 43.841 s + | Density mixing & preconditioning : 7.944 s 7.899 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.904 s 8.904 s + | Integration : 25.940 s 25.942 s + | Solution of K.-S. eqns. : 34.296 s 34.302 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240614, Time : 114352.493 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000041483 + | Charge integration error : 0.0000041483 + | Normalization factor for density and gradient : 0.9999999997 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.556708E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148422E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.564038E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148473 eV/Angstrom + | Dipole correction potential jump : -0.15885530 eV + Time summed over all CPUs for potential: real work 4146.414 s, elapsed 4499.408 s + | RMS charge density error from multipole expansion : 0.425680E-01 + | Average real-space part of the electrostatic potential : -0.24847768 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11827.005 s, elapsed 13239.005 s + | Time get_set_full_local_matrix_scalapack: 1.968366 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.952 s + Finished solving standard eigenproblem + | Time : 21.578 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434731 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931881 eV (relative to internal zero) + | Occupation number: 1.99958680 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145896 eV (relative to internal zero) + | Occupation number: 0.68292508 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785986 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786282 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31937667 Ha -13298266.71860043 eV + | XC energy correction : -34227.82289582 Ha -931386.44941608 eV + | XC potential correction : 44477.70777440 Ha 1210300.00792775 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48026051 Ha 25836.67244401 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469745 eV + | --------------------------- + | Total energy : -839808.62693389 Ha -22852355.45391508 eV + | Total energy, T -> 0 : -839808.62710652 Ha -22852355.45861254 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727914 Ha -22852355.46330998 eV + + Derived energy quantities: + | Kinetic energy : 852310.01849946 Ha 23192535.62659088 eV + | Electrostatic energy : -1657890.82253753 Ha -45113504.63108987 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286145 Ha -2.25477474 eV + | Sum of eigenvalues per atom : -26229.32291637 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.345 s + | Time get_set_full_local_matrix_scalapack: 1.805438 s + Time summed over all CPUs for getting density from density matrix: real work 18160.656 s, elapsed 20093.598 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3248E-04 + | Change of sum of eigenvalues : 0.2178E-01 eV + | Change of total energy : -0.3643E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.261 s 121.222 s + | Charge density update : 43.978 s 43.980 s + | Density mixing & preconditioning : 7.946 s 7.899 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.896 s 8.896 s + | Integration : 25.959 s 25.961 s + | Solution of K.-S. eqns. : 34.341 s 34.344 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240614, Time : 114553.761 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000035957 + | Charge integration error : 0.0000035957 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.767976E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.767964E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148475 eV/Angstrom + | Dipole correction potential jump : -0.15885719 eV + Time summed over all CPUs for potential: real work 4146.087 s, elapsed 4494.423 s + | RMS charge density error from multipole expansion : 0.425680E-01 + | Average real-space part of the electrostatic potential : -0.24847765 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11826.431 s, elapsed 13251.109 s + | Time get_set_full_local_matrix_scalapack: 1.960187 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.944 s + Finished solving standard eigenproblem + | Time : 21.642 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434264 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931759 eV (relative to internal zero) + | Occupation number: 1.99958756 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145378 eV (relative to internal zero) + | Occupation number: 0.68287266 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786381 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786678 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31660136 Ha -13298266.64308030 eV + | XC energy correction : -34227.82289461 Ha -931386.44938308 eV + | XC potential correction : 44477.70777345 Ha 1210300.00790185 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.47748495 Ha 25836.59691716 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693387 Ha -22852355.45391470 eV + | Total energy, T -> 0 : -839808.62710650 Ha -22852355.45861220 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727913 Ha -22852355.46330971 eV + + Derived energy quantities: + | Kinetic energy : 852310.01833525 Ha 23192535.62212256 eV + | Electrostatic energy : -1657890.82237452 Ha -45113504.62665418 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286149 Ha -2.25477578 eV + | Sum of eigenvalues per atom : -26229.32276742 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.768546 s + Time summed over all CPUs for getting density from density matrix: real work 18157.804 s, elapsed 20080.558 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2765E-04 + | Change of sum of eigenvalues : 0.7552E-01 eV + | Change of total energy : 0.3833E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.275 s 121.243 s + | Charge density update : 43.918 s 43.919 s + | Density mixing & preconditioning : 7.943 s 7.901 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.886 s 8.887 s + | Integration : 25.983 s 25.984 s + | Solution of K.-S. eqns. : 34.405 s 34.411 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240614, Time : 114755.062 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999964052 + | Charge integration error : -0.0000035948 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.582204E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.582880E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148473 eV/Angstrom + | Dipole correction potential jump : -0.15885459 eV + Time summed over all CPUs for potential: real work 4146.406 s, elapsed 4471.833 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847756 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11826.647 s, elapsed 13236.900 s + | Time get_set_full_local_matrix_scalapack: 1.972610 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.931 s + Finished solving standard eigenproblem + | Time : 21.683 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434598 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931725 eV (relative to internal zero) + | Occupation number: 1.99958674 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145731 eV (relative to internal zero) + | Occupation number: 0.68289179 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785994 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786291 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31867831 Ha -13298266.69959707 eV + | XC energy correction : -34227.82291359 Ha -931386.44989968 eV + | XC potential correction : 44477.70779958 Ha 1210300.00861299 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.47955476 Ha 25836.65323959 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469753 eV + | --------------------------- + | Total energy : -839808.62693387 Ha -22852355.45391449 eV + | Total energy, T -> 0 : -839808.62710650 Ha -22852355.45861202 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727913 Ha -22852355.46330955 eV + + Derived energy quantities: + | Kinetic energy : 852310.01850848 Ha 23192535.62683645 eV + | Electrostatic energy : -1657890.82252876 Ha -45113504.63085126 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286149 Ha -2.25477586 eV + | Sum of eigenvalues per atom : -26229.32287889 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.828138 s + Time summed over all CPUs for getting density from density matrix: real work 18158.552 s, elapsed 20044.947 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2407E-04 + | Change of sum of eigenvalues : -0.5652E-01 eV + | Change of total energy : 0.2091E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.284 s 121.242 s + | Charge density update : 43.922 s 43.922 s + | Density mixing & preconditioning : 7.949 s 7.895 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.856 s 8.856 s + | Integration : 25.968 s 25.970 s + | Solution of K.-S. eqns. : 34.434 s 34.440 s + | Total energy evaluation : 0.006 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240614, Time : 114956.359 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000009928 + | Charge integration error : 0.0000009928 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.101220E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.101392E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148479 eV/Angstrom + | Dipole correction potential jump : -0.15886137 eV + Time summed over all CPUs for potential: real work 4146.956 s, elapsed 4493.774 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847755 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11825.909 s, elapsed 13254.125 s + | Time get_set_full_local_matrix_scalapack: 1.978672 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.944 s + Finished solving standard eigenproblem + | Time : 21.577 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434404 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931751 eV (relative to internal zero) + | Occupation number: 1.99958723 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145533 eV (relative to internal zero) + | Occupation number: 0.68288821 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786218 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786514 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31760750 Ha -13298266.67045883 eV + | XC energy correction : -34227.82291237 Ha -931386.44986651 eV + | XC potential correction : 44477.70779810 Ha 1210300.00857283 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.47848421 Ha 25836.62410833 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469754 eV + | --------------------------- + | Total energy : -839808.62693387 Ha -22852355.45391452 eV + | Total energy, T -> 0 : -839808.62710650 Ha -22852355.45861206 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727913 Ha -22852355.46330960 eV + + Derived energy quantities: + | Kinetic energy : 852310.01881360 Ha 23192535.63513902 eV + | Electrostatic energy : -1657890.82283509 Ha -45113504.63918703 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286150 Ha -2.25477600 eV + | Sum of eigenvalues per atom : -26229.32282142 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.341 s + | Time get_set_full_local_matrix_scalapack: 1.812629 s + Time summed over all CPUs for getting density from density matrix: real work 18162.106 s, elapsed 20063.144 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1958E-04 + | Change of sum of eigenvalues : 0.2914E-01 eV + | Change of total energy : -0.3485E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.271 s 121.241 s + | Charge density update : 43.917 s 43.921 s + | Density mixing & preconditioning : 7.951 s 7.905 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.898 s 8.900 s + | Integration : 25.992 s 25.993 s + | Solution of K.-S. eqns. : 34.365 s 34.370 s + | Total energy evaluation : 0.007 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240614, Time : 115157.649 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999957068 + | Charge integration error : -0.0000042932 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.682078E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148422E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.682114E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148466 eV/Angstrom + | Dipole correction potential jump : -0.15884733 eV + Time summed over all CPUs for potential: real work 4146.088 s, elapsed 4493.505 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847748 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11826.234 s, elapsed 13237.572 s + | Time get_set_full_local_matrix_scalapack: 1.922897 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.963 s + Finished solving standard eigenproblem + | Time : 21.546 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434824 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931909 eV (relative to internal zero) + | Occupation number: 1.99958665 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145914 eV (relative to internal zero) + | Occupation number: 0.68284744 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785995 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786291 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31977788 Ha -13298266.72951796 eV + | XC energy correction : -34227.82292385 Ha -931386.45017883 eV + | XC potential correction : 44477.70781403 Ha 1210300.00900624 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48065016 Ha 25836.68304668 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469756 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391421 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861176 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330932 eV + + Derived energy quantities: + | Kinetic energy : 852310.01957100 Ha 23192535.65574892 eV + | Electrostatic energy : -1657890.82358100 Ha -45113504.65948430 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286146 Ha -2.25477508 eV + | Sum of eigenvalues per atom : -26229.32293791 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.348 s + | Time get_set_full_local_matrix_scalapack: 1.842478 s + Time summed over all CPUs for getting density from density matrix: real work 18160.756 s, elapsed 20028.143 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1730E-04 + | Change of sum of eigenvalues : -0.5906E-01 eV + | Change of total energy : 0.3168E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.108 s 121.072 s + | Charge density update : 43.884 s 43.887 s + | Density mixing & preconditioning : 7.938 s 7.892 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.883 s 8.884 s + | Integration : 25.956 s 25.957 s + | Solution of K.-S. eqns. : 34.304 s 34.310 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240614, Time : 115358.770 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000011022 + | Charge integration error : 0.0000011022 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.584168E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.584359E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148471 eV/Angstrom + | Dipole correction potential jump : -0.15885261 eV + Time summed over all CPUs for potential: real work 4146.101 s, elapsed 4493.427 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847747 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11827.386 s, elapsed 13261.984 s + | Time get_set_full_local_matrix_scalapack: 1.959686 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.955 s + Finished solving standard eigenproblem + | Time : 21.514 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434732 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931942 eV (relative to internal zero) + | Occupation number: 1.99958693 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145833 eV (relative to internal zero) + | Occupation number: 0.68285881 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786109 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786406 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31935839 Ha -13298266.71810307 eV + | XC energy correction : -34227.82291120 Ha -931386.44983469 eV + | XC potential correction : 44477.70779796 Ha 1210300.00856902 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48023409 Ha 25836.67172487 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469754 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391421 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861175 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330929 eV + + Derived energy quantities: + | Kinetic energy : 852310.01923382 Ha 23192535.64657393 eV + | Electrostatic energy : -1657890.82325647 Ha -45113504.65065345 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286144 Ha -2.25477441 eV + | Sum of eigenvalues per atom : -26229.32291539 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.828313 s + Time summed over all CPUs for getting density from density matrix: real work 18159.254 s, elapsed 20062.423 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1695E-04 + | Change of sum of eigenvalues : 0.1141E-01 eV + | Change of total energy : 0.0000E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.172 s 121.136 s + | Charge density update : 43.929 s 43.932 s + | Density mixing & preconditioning : 7.938 s 7.894 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.885 s 8.885 s + | Integration : 26.004 s 26.006 s + | Solution of K.-S. eqns. : 34.275 s 34.278 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240614, Time : 115559.957 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999973571 + | Charge integration error : -0.0000026429 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.607649E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.607584E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148478 eV/Angstrom + | Dipole correction potential jump : -0.15886004 eV + Time summed over all CPUs for potential: real work 4146.866 s, elapsed 4495.492 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847743 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11826.460 s, elapsed 13253.148 s + | Time get_set_full_local_matrix_scalapack: 1.916591 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.955 s + Finished solving standard eigenproblem + | Time : 21.528 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434911 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931943 eV (relative to internal zero) + | Occupation number: 1.99958653 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146058 eV (relative to internal zero) + | Occupation number: 0.68290590 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785885 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786182 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32073612 Ha -13298266.75559275 eV + | XC energy correction : -34227.82290736 Ha -931386.44973019 eV + | XC potential correction : 44477.70779371 Ha 1210300.00845335 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48161222 Ha 25836.70922568 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391424 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861175 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330926 eV + + Derived energy quantities: + | Kinetic energy : 852310.01903152 Ha 23192535.64106904 eV + | Electrostatic energy : -1657890.82305801 Ha -45113504.64525309 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286141 Ha -2.25477381 eV + | Sum of eigenvalues per atom : -26229.32298933 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.383 s + | Time get_set_full_local_matrix_scalapack: 1.791663 s + Time summed over all CPUs for getting density from density matrix: real work 18173.129 s, elapsed 20092.032 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1301E-04 + | Change of sum of eigenvalues : -0.3749E-01 eV + | Change of total energy : -0.2851E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.187 s 121.149 s + | Charge density update : 43.991 s 43.993 s + | Density mixing & preconditioning : 7.934 s 7.886 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.888 s 8.888 s + | Integration : 25.987 s 25.988 s + | Solution of K.-S. eqns. : 34.247 s 34.251 s + | Total energy evaluation : 0.006 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240614, Time : 115801.156 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000009441 + | Charge integration error : 0.0000009441 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.180400E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.181175E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148476 eV/Angstrom + | Dipole correction potential jump : -0.15885786 eV + Time summed over all CPUs for potential: real work 4147.208 s, elapsed 4493.080 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847744 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11827.936 s, elapsed 13250.325 s + | Time get_set_full_local_matrix_scalapack: 1.941378 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.003 s + Finished solving standard eigenproblem + | Time : 21.532 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434834 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931948 eV (relative to internal zero) + | Occupation number: 1.99958672 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145957 eV (relative to internal zero) + | Occupation number: 0.68288195 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785991 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786288 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32019316 Ha -13298266.74081817 eV + | XC energy correction : -34227.82290386 Ha -931386.44963484 eV + | XC potential correction : 44477.70778903 Ha 1210300.00832581 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48107044 Ha 25836.69448333 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469752 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391420 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861173 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330925 eV + + Derived energy quantities: + | Kinetic energy : 852310.01916904 Ha 23192535.64481122 eV + | Electrostatic energy : -1657890.82319904 Ha -45113504.64909059 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286142 Ha -2.25477391 eV + | Sum of eigenvalues per atom : -26229.32296019 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.341 s + | Time get_set_full_local_matrix_scalapack: 1.783764 s + Time summed over all CPUs for getting density from density matrix: real work 18162.057 s, elapsed 20057.847 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1255E-04 + | Change of sum of eigenvalues : 0.1477E-01 eV + | Change of total energy : 0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.142 s 121.106 s + | Charge density update : 43.877 s 43.880 s + | Density mixing & preconditioning : 7.942 s 7.896 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.883 s 8.883 s + | Integration : 25.981 s 25.982 s + | Solution of K.-S. eqns. : 34.319 s 34.323 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240614, Time : 120002.309 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000009264 + | Charge integration error : 0.0000009264 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.588822E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.588704E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148480 eV/Angstrom + | Dipole correction potential jump : -0.15886274 eV + Time summed over all CPUs for potential: real work 4147.842 s, elapsed 4494.291 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847745 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11830.381 s, elapsed 13256.838 s + | Time get_set_full_local_matrix_scalapack: 1.966412 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.985 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434765 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931952 eV (relative to internal zero) + | Occupation number: 1.99958688 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145901 eV (relative to internal zero) + | Occupation number: 0.68289479 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786052 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786348 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31990895 Ha -13298266.73308432 eV + | XC energy correction : -34227.82289911 Ha -931386.44950560 eV + | XC potential correction : 44477.70778270 Ha 1210300.00815380 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48078780 Ha 25836.68679221 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391424 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861175 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330926 eV + + Derived energy quantities: + | Kinetic energy : 852310.01925169 Ha 23192535.64706020 eV + | Electrostatic energy : -1657890.82328644 Ha -45113504.65146884 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286142 Ha -2.25477401 eV + | Sum of eigenvalues per atom : -26229.32294494 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.828258 s + Time summed over all CPUs for getting density from density matrix: real work 18177.019 s, elapsed 20069.744 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1064E-04 + | Change of sum of eigenvalues : 0.7734E-02 eV + | Change of total energy : -0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.249 s 121.217 s + | Charge density update : 43.932 s 43.934 s + | Density mixing & preconditioning : 7.938 s 7.894 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.887 s 8.887 s + | Integration : 25.994 s 25.996 s + | Solution of K.-S. eqns. : 34.358 s 34.363 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240614, Time : 120203.574 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000015728 + | Charge integration error : 0.0000015728 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.485633E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.488671E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148478 eV/Angstrom + | Dipole correction potential jump : -0.15886013 eV + Time summed over all CPUs for potential: real work 4147.403 s, elapsed 4494.810 s + | RMS charge density error from multipole expansion : 0.425679E-01 + | Average real-space part of the electrostatic potential : -0.24847745 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11830.881 s, elapsed 13260.436 s + | Time get_set_full_local_matrix_scalapack: 1.981393 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.948 s + Finished solving standard eigenproblem + | Time : 21.579 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434629 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931942 eV (relative to internal zero) + | Occupation number: 1.99958715 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145732 eV (relative to internal zero) + | Occupation number: 0.68286085 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786209 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786506 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31899535 Ha -13298266.70822408 eV + | XC energy correction : -34227.82289178 Ha -931386.44930602 eV + | XC potential correction : 44477.70777330 Ha 1210300.00789783 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.47987628 Ha 25836.66198834 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469752 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391425 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861178 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330929 eV + + Derived energy quantities: + | Kinetic energy : 852310.01913677 Ha 23192535.64393306 eV + | Electrostatic energy : -1657890.82317885 Ha -45113504.64854130 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286142 Ha -2.25477394 eV + | Sum of eigenvalues per atom : -26229.32289591 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.336 s + | Time get_set_full_local_matrix_scalapack: 1.821014 s + Time summed over all CPUs for getting density from density matrix: real work 18172.531 s, elapsed 20070.407 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9202E-05 + | Change of sum of eigenvalues : 0.2486E-01 eV + | Change of total energy : -0.1901E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.321 s 121.290 s + | Charge density update : 43.946 s 43.948 s + | Density mixing & preconditioning : 7.943 s 7.900 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.902 s 8.903 s + | Integration : 26.006 s 26.008 s + | Solution of K.-S. eqns. : 34.369 s 34.375 s + | Total energy evaluation : 0.009 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240614, Time : 120404.914 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999984066 + | Charge integration error : -0.0000015934 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.153288E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.153346E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148481 eV/Angstrom + | Dipole correction potential jump : -0.15886353 eV + Time summed over all CPUs for potential: real work 4146.291 s, elapsed 4494.489 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847741 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11829.148 s, elapsed 13247.186 s + | Time get_set_full_local_matrix_scalapack: 1.947452 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.578 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434733 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931918 eV (relative to internal zero) + | Occupation number: 1.99958687 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145858 eV (relative to internal zero) + | Occupation number: 0.68288465 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786060 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786356 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31974258 Ha -13298266.72855728 eV + | XC energy correction : -34227.82289045 Ha -931386.44926989 eV + | XC potential correction : 44477.70777246 Ha 1210300.00787515 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48062301 Ha 25836.68230803 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391433 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861183 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330934 eV + + Derived energy quantities: + | Kinetic energy : 852310.01854521 Ha 23192535.62783596 eV + | Electrostatic energy : -1657890.82258863 Ha -45113504.63248039 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477342 eV + | Sum of eigenvalues per atom : -26229.32293601 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.832007 s + Time summed over all CPUs for getting density from density matrix: real work 18174.703 s, elapsed 20094.061 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9030E-05 + | Change of sum of eigenvalues : -0.2033E-01 eV + | Change of total energy : -0.7286E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.260 s 121.230 s + | Charge density update : 43.991 s 43.993 s + | Density mixing & preconditioning : 7.938 s 7.899 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.886 s 8.886 s + | Integration : 25.975 s 25.977 s + | Solution of K.-S. eqns. : 34.328 s 34.332 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240614, Time : 120606.194 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000003030 + | Charge integration error : 0.0000003030 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.824635E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.824478E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148480 eV/Angstrom + | Dipole correction potential jump : -0.15886300 eV + Time summed over all CPUs for potential: real work 4146.473 s, elapsed 4472.960 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11829.872 s, elapsed 13249.048 s + | Time get_set_full_local_matrix_scalapack: 1.938711 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.950 s + Finished solving standard eigenproblem + | Time : 21.672 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434659 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931920 eV (relative to internal zero) + | Occupation number: 1.99958704 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145765 eV (relative to internal zero) + | Occupation number: 0.68286492 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786155 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786452 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31926617 Ha -13298266.71559343 eV + | XC energy correction : -34227.82288487 Ha -931386.44911807 eV + | XC potential correction : 44477.70776589 Ha 1210300.00769615 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48014760 Ha 25836.66937140 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469752 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391428 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861180 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330933 eV + + Derived energy quantities: + | Kinetic energy : 852310.01804762 Ha 23192535.61429573 eV + | Electrostatic energy : -1657890.82209661 Ha -45113504.61909194 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286139 Ha -2.25477323 eV + | Sum of eigenvalues per atom : -26229.32291044 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.793281 s + Time summed over all CPUs for getting density from density matrix: real work 18176.373 s, elapsed 20037.635 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5764E-05 + | Change of sum of eigenvalues : 0.1296E-01 eV + | Change of total energy : 0.4752E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.154 s 121.116 s + | Charge density update : 43.835 s 43.838 s + | Density mixing & preconditioning : 7.944 s 7.897 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.848 s 8.849 s + | Integration : 25.979 s 25.980 s + | Solution of K.-S. eqns. : 34.408 s 34.412 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240614, Time : 120807.361 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999996532 + | Charge integration error : -0.0000003468 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.335599E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.335821E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148484 eV/Angstrom + | Dipole correction potential jump : -0.15886633 eV + Time summed over all CPUs for potential: real work 4146.521 s, elapsed 4492.249 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847736 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11829.147 s, elapsed 13242.373 s + | Time get_set_full_local_matrix_scalapack: 1.977447 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.677 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434712 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931923 eV (relative to internal zero) + | Occupation number: 1.99958693 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145840 eV (relative to internal zero) + | Occupation number: 0.68288651 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786083 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786380 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31969704 Ha -13298266.72731812 eV + | XC energy correction : -34227.82288306 Ha -931386.44906887 eV + | XC potential correction : 44477.70776382 Ha 1210300.00764007 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48057872 Ha 25836.68110296 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391428 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861179 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330930 eV + + Derived energy quantities: + | Kinetic energy : 852310.01772745 Ha 23192535.60558343 eV + | Electrostatic energy : -1657890.82177825 Ha -45113504.61042884 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286139 Ha -2.25477311 eV + | Sum of eigenvalues per atom : -26229.32293357 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.345 s + | Time get_set_full_local_matrix_scalapack: 1.786122 s + Time summed over all CPUs for getting density from density matrix: real work 18168.626 s, elapsed 20079.928 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5103E-05 + | Change of sum of eigenvalues : -0.1172E-01 eV + | Change of total energy : 0.0000E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.273 s 121.238 s + | Charge density update : 43.927 s 43.929 s + | Density mixing & preconditioning : 7.943 s 7.895 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.881 s 8.882 s + | Integration : 25.966 s 25.967 s + | Solution of K.-S. eqns. : 34.420 s 34.424 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240614, Time : 121008.646 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000005976 + | Charge integration error : 0.0000005976 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.586757E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.586577E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148486 eV/Angstrom + | Dipole correction potential jump : -0.15886905 eV + Time summed over all CPUs for potential: real work 4145.773 s, elapsed 4495.851 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847736 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11831.140 s, elapsed 13255.446 s + | Time get_set_full_local_matrix_scalapack: 1.966507 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.945 s + Finished solving standard eigenproblem + | Time : 21.548 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434653 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931916 eV (relative to internal zero) + | Occupation number: 1.99958705 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145786 eV (relative to internal zero) + | Occupation number: 0.68289180 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786131 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786427 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31941706 Ha -13298266.71969930 eV + | XC energy correction : -34227.82287725 Ha -931386.44891074 eV + | XC potential correction : 44477.70775627 Ha 1210300.00743439 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48030048 Ha 25836.67353164 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391434 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861184 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330934 eV + + Derived energy quantities: + | Kinetic energy : 852310.01752908 Ha 23192535.60018560 eV + | Electrostatic energy : -1657890.82158569 Ha -45113504.60518919 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286139 Ha -2.25477313 eV + | Sum of eigenvalues per atom : -26229.32291854 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.831793 s + Time summed over all CPUs for getting density from density matrix: real work 18179.040 s, elapsed 20037.444 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3391E-05 + | Change of sum of eigenvalues : 0.7619E-02 eV + | Change of total energy : -0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.181 s 121.146 s + | Charge density update : 43.887 s 43.889 s + | Density mixing & preconditioning : 7.941 s 7.898 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.892 s 8.892 s + | Integration : 25.991 s 25.993 s + | Solution of K.-S. eqns. : 34.329 s 34.332 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240614, Time : 121209.840 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999992763 + | Charge integration error : -0.0000007237 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.262038E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148420E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.261892E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148485 eV/Angstrom + | Dipole correction potential jump : -0.15886799 eV + Time summed over all CPUs for potential: real work 4146.199 s, elapsed 4495.579 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847736 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11828.659 s, elapsed 13253.361 s + | Time get_set_full_local_matrix_scalapack: 1.971550 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.532 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434703 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931903 eV (relative to internal zero) + | Occupation number: 1.99958690 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145840 eV (relative to internal zero) + | Occupation number: 0.68289550 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786063 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786360 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31973807 Ha -13298266.72843454 eV + | XC energy correction : -34227.82287669 Ha -931386.44889550 eV + | XC potential correction : 44477.70775560 Ha 1210300.00741618 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48062161 Ha 25836.68226988 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391430 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861180 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330930 eV + + Derived energy quantities: + | Kinetic energy : 852310.01741662 Ha 23192535.59712528 eV + | Electrostatic energy : -1657890.82147379 Ha -45113504.60214408 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286139 Ha -2.25477315 eV + | Sum of eigenvalues per atom : -26229.32293577 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.784825 s + Time summed over all CPUs for getting density from density matrix: real work 18177.859 s, elapsed 20057.557 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3048E-05 + | Change of sum of eigenvalues : -0.8735E-02 eV + | Change of total energy : 0.3801E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.172 s 121.140 s + | Charge density update : 43.888 s 43.892 s + | Density mixing & preconditioning : 7.939 s 7.895 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.891 s 8.891 s + | Integration : 25.987 s 25.989 s + | Solution of K.-S. eqns. : 34.325 s 34.332 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240614, Time : 121411.024 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004356 + | Charge integration error : 0.0000004356 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.265920E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148420E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.265567E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148488 eV/Angstrom + | Dipole correction potential jump : -0.15887060 eV + Time summed over all CPUs for potential: real work 4146.703 s, elapsed 4494.543 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11830.822 s, elapsed 13243.963 s + | Time get_set_full_local_matrix_scalapack: 1.965196 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.518 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434634 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931889 eV (relative to internal zero) + | Occupation number: 1.99958703 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145776 eV (relative to internal zero) + | Occupation number: 0.68290159 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786113 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786410 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31939607 Ha -13298266.71912825 eV + | XC energy correction : -34227.82287308 Ha -931386.44879717 eV + | XC potential correction : 44477.70775081 Ha 1210300.00728603 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48028077 Ha 25836.67299532 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391440 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861190 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330940 eV + + Derived energy quantities: + | Kinetic energy : 852310.01736408 Ha 23192535.59569560 eV + | Electrostatic energy : -1657890.82142486 Ha -45113504.60081282 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286139 Ha -2.25477326 eV + | Sum of eigenvalues per atom : -26229.32291741 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.357 s + | Time get_set_full_local_matrix_scalapack: 1.814933 s + Time summed over all CPUs for getting density from density matrix: real work 18178.587 s, elapsed 20100.141 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2568E-05 + | Change of sum of eigenvalues : 0.9306E-02 eV + | Change of total energy : -0.1014E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.248 s 121.228 s + | Charge density update : 44.002 s 44.011 s + | Density mixing & preconditioning : 7.940 s 7.900 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.910 s 8.912 s + | Integration : 25.968 s 25.970 s + | Solution of K.-S. eqns. : 34.286 s 34.294 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240614, Time : 121612.300 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999995807 + | Charge integration error : -0.0000004193 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.669375E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.669716E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148485 eV/Angstrom + | Dipole correction potential jump : -0.15886739 eV + Time summed over all CPUs for potential: real work 4147.051 s, elapsed 4494.450 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11828.942 s, elapsed 13243.747 s + | Time get_set_full_local_matrix_scalapack: 1.977094 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.971 s + Finished solving standard eigenproblem + | Time : 21.545 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434655 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931884 eV (relative to internal zero) + | Occupation number: 1.99958697 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145787 eV (relative to internal zero) + | Occupation number: 0.68289091 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786097 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786394 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31946307 Ha -13298266.72095156 eV + | XC energy correction : -34227.82287453 Ha -931386.44883685 eV + | XC potential correction : 44477.70775272 Ha 1210300.00733783 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48034734 Ha 25836.67480656 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391435 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861186 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330936 eV + + Derived energy quantities: + | Kinetic energy : 852310.01741449 Ha 23192535.59706741 eV + | Electrostatic energy : -1657890.82147382 Ha -45113504.60214491 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477331 eV + | Sum of eigenvalues per atom : -26229.32292101 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.360 s + | Time get_set_full_local_matrix_scalapack: 1.817465 s + Time summed over all CPUs for getting density from density matrix: real work 18176.551 s, elapsed 20068.883 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2919E-05 + | Change of sum of eigenvalues : -0.1823E-02 eV + | Change of total energy : 0.5069E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.213 s 121.180 s + | Charge density update : 43.949 s 43.953 s + | Density mixing & preconditioning : 7.936 s 7.891 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.885 s 8.886 s + | Integration : 25.966 s 25.969 s + | Solution of K.-S. eqns. : 34.334 s 34.340 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240614, Time : 121813.529 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998732 + | Charge integration error : -0.0000001268 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.258312E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.258334E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148484 eV/Angstrom + | Dipole correction potential jump : -0.15886710 eV + Time summed over all CPUs for potential: real work 4146.703 s, elapsed 4493.255 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.673 s, elapsed 13262.091 s + | Time get_set_full_local_matrix_scalapack: 1.921299 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.962 s + Finished solving standard eigenproblem + | Time : 21.503 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434662 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931888 eV (relative to internal zero) + | Occupation number: 1.99958696 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145794 eV (relative to internal zero) + | Occupation number: 0.68289039 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786094 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786391 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31950732 Ha -13298266.72215547 eV + | XC energy correction : -34227.82287422 Ha -931386.44882836 eV + | XC potential correction : 44477.70775233 Ha 1210300.00732719 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48039166 Ha 25836.67601266 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391431 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861182 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330933 eV + + Derived energy quantities: + | Kinetic energy : 852310.01740693 Ha 23192535.59686159 eV + | Electrostatic energy : -1657890.82146656 Ha -45113504.60194755 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477331 eV + | Sum of eigenvalues per atom : -26229.32292338 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.348 s + | Time get_set_full_local_matrix_scalapack: 1.824159 s + Time summed over all CPUs for getting density from density matrix: real work 18173.811 s, elapsed 20056.629 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1587E-05 + | Change of sum of eigenvalues : -0.1204E-02 eV + | Change of total energy : 0.3801E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.123 s 121.086 s + | Charge density update : 43.921 s 43.923 s + | Density mixing & preconditioning : 7.936 s 7.891 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.883 s 8.883 s + | Integration : 26.004 s 26.004 s + | Solution of K.-S. eqns. : 34.238 s 34.242 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240614, Time : 122014.666 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997223 + | Charge integration error : -0.0000002777 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.462782E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.462803E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148484 eV/Angstrom + | Dipole correction potential jump : -0.15886638 eV + Time summed over all CPUs for potential: real work 4146.678 s, elapsed 4492.662 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11828.348 s, elapsed 13253.270 s + | Time get_set_full_local_matrix_scalapack: 1.983456 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.993 s + Finished solving standard eigenproblem + | Time : 21.518 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.97434685 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931897 eV (relative to internal zero) + | Occupation number: 1.99958693 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145814 eV (relative to internal zero) + | Occupation number: 0.68288847 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786082 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786379 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31963844 Ha -13298266.72572348 eV + | XC energy correction : -34227.82287377 Ha -931386.44881594 eV + | XC potential correction : 44477.70775175 Ha 1210300.00731160 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48052289 Ha 25836.67958370 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391446 eV + | Total energy, T -> 0 : -839808.62710650 Ha -22852355.45861196 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727913 Ha -22852355.46330947 eV + + Derived energy quantities: + | Kinetic energy : 852310.01744451 Ha 23192535.59788423 eV + | Electrostatic energy : -1657890.82150461 Ha -45113504.60298274 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477330 eV + | Sum of eigenvalues per atom : -26229.32293042 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.311 s + | Time get_set_full_local_matrix_scalapack: 1.854177 s + Time summed over all CPUs for getting density from density matrix: real work 18173.581 s, elapsed 20086.985 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1443E-05 + | Change of sum of eigenvalues : -0.3568E-02 eV + | Change of total energy : -0.1426E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.288 s 121.245 s + | Charge density update : 43.980 s 43.979 s + | Density mixing & preconditioning : 7.938 s 7.891 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.882 s 8.882 s + | Integration : 25.988 s 25.989 s + | Solution of K.-S. eqns. : 34.358 s 34.363 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240614, Time : 122215.961 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999520 + | Charge integration error : -0.0000000480 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.455393E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.454881E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148484 eV/Angstrom + | Dipole correction potential jump : -0.15886712 eV + Time summed over all CPUs for potential: real work 4146.236 s, elapsed 4475.467 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11826.806 s, elapsed 13255.171 s + | Time get_set_full_local_matrix_scalapack: 1.967576 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.940 s + Finished solving standard eigenproblem + | Time : 21.570 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434678 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931902 eV (relative to internal zero) + | Occupation number: 1.99958696 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145809 eV (relative to internal zero) + | Occupation number: 0.68289051 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786092 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786389 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31963741 Ha -13298266.72569558 eV + | XC energy correction : -34227.82287148 Ha -931386.44875372 eV + | XC potential correction : 44477.70774878 Ha 1210300.00723076 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48052256 Ha 25836.67957453 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469751 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391434 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861185 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330936 eV + + Derived energy quantities: + | Kinetic energy : 852310.01747635 Ha 23192535.59875058 eV + | Electrostatic energy : -1657890.82153873 Ha -45113504.60391121 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477332 eV + | Sum of eigenvalues per atom : -26229.32293037 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.861509 s + Time summed over all CPUs for getting density from density matrix: real work 18173.724 s, elapsed 20089.345 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1435E-05 + | Change of sum of eigenvalues : 0.2789E-04 eV + | Change of total energy : 0.1109E-06 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.266 s 121.215 s + | Charge density & force component update : 44.016 s 44.013 s + | Density mixing : 7.936 s 7.888 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.849 s 8.849 s + | Hartree pot. SCF incomplete forces : 18.067 s 18.071 s + | Integration : 25.993 s 25.992 s + | Solution of K.-S. eqns. : 34.329 s 34.330 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.086 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240614, Time : 122417.225 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000182 + | Charge integration error : 0.0000000182 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.542343E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148421E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.542376E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148485 eV/Angstrom + | Dipole correction potential jump : -0.15886742 eV + Time summed over all CPUs for potential: real work 12432.249 s, elapsed 13380.427 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847737 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11827.881 s, elapsed 13246.796 s + | Time get_set_full_local_matrix_scalapack: 1.974145 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.569 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434667 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931896 eV (relative to internal zero) + | Occupation number: 1.99958697 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145799 eV (relative to internal zero) + | Occupation number: 0.68289083 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786097 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786393 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31958646 Ha -13298266.72430914 eV + | XC energy correction : -34227.82287062 Ha -931386.44873032 eV + | XC potential correction : 44477.70774774 Ha 1210300.00720226 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48047179 Ha 25836.67819317 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391436 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861187 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330937 eV + + Derived energy quantities: + | Kinetic energy : 852310.01742804 Ha 23192535.59743617 eV + | Electrostatic energy : -1657890.82149129 Ha -45113504.60262023 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477334 eV + | Sum of eigenvalues per atom : -26229.32292763 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.782217 s + Time summed over all CPUs for getting density from density matrix: real work 18166.450 s, elapsed 20022.029 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.369 s + | Time get_set_full_local_matrix_scalapack: 1.806167 s + Evaluating density matrix + Finished density matrix calculation + | Time : 80.614 s + | Time get_set_full_local_matrix_scalapack: 2.769484 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.257963E-05 0.125769E+00 0.197147E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.643625E-08 -0.149756E-03 0.457713E-02 + Hartree pot. SCF incomplete : -0.446677E-07 -0.167237E-06 -0.382486E-06 + Pulay + GGA : 0.334614E-05 -0.123001E+00 -0.198236E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.715399E-06 0.261828E-02 -0.630379E-02 + atom # 2 + Hellmann-Feynman : 0.892076E-01 0.515980E-01 0.146376E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470762E-03 -0.312644E-03 0.623371E-03 + Hartree pot. SCF incomplete : 0.451997E-06 0.285857E-06 -0.229346E-05 + Pulay + GGA : -0.853319E-01 -0.493610E-01 -0.146945E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.340546E-02 0.192472E-02 -0.562086E-01 + atom # 3 + Hellmann-Feynman : -0.154775E-04 0.162304E+00 -0.152956E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622061E-08 0.372656E-04 -0.447569E-04 + Hartree pot. SCF incomplete : 0.125272E-06 -0.370679E-06 0.399195E-06 + Pulay + GGA : 0.152016E-04 -0.162197E+00 0.144633E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.144313E-06 0.144600E-03 -0.876694E-03 + atom # 4 + Hellmann-Feynman : -0.154759E-04 -0.111176E-04 -0.167342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693314E-09 -0.908098E-07 -0.145888E-02 + Hartree pot. SCF incomplete : -0.132673E-07 -0.117765E-07 0.242331E-05 + Pulay + GGA : 0.150107E-04 -0.306964E-04 0.140717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.477736E-06 -0.419165E-04 -0.280814E-01 + atom # 5 + Hellmann-Feynman : 0.787886E-01 0.454007E-01 -0.726046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293322E-07 0.308340E-06 -0.215600E-03 + Hartree pot. SCF incomplete : 0.221558E-06 0.149652E-06 -0.318673E-05 + Pulay + GGA : -0.757930E-01 -0.437031E-01 0.697060E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.299581E-02 0.169815E-02 -0.292048E-01 + atom # 6 + Hellmann-Feynman : -0.768457E-05 0.663857E-02 0.536915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263092E-07 0.934689E-05 0.120607E-03 + Hartree pot. SCF incomplete : 0.390980E-06 0.156913E-05 -0.133161E-05 + Pulay + GGA : 0.765813E-05 -0.679349E-02 -0.538152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.338233E-06 -0.144003E-03 -0.111767E-02 + atom # 7 + Hellmann-Feynman : -0.219101E-04 -0.653331E-04 0.556484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534428E-08 0.518551E-06 0.241265E-03 + Hartree pot. SCF incomplete : -0.947050E-07 -0.946865E-07 -0.284147E-05 + Pulay + GGA : 0.218173E-04 0.659016E-04 -0.557666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.192763E-06 0.992346E-06 -0.944336E-03 + atom # 8 + Hellmann-Feynman : 0.363355E-01 0.208921E-01 -0.526587E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.986641E-05 0.582935E-05 -0.132689E-03 + Hartree pot. SCF incomplete : 0.301324E-05 0.173800E-05 0.176948E-05 + Pulay + GGA : -0.363828E-01 -0.209171E-01 0.524442E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.343933E-04 -0.174567E-04 -0.227601E-02 + atom # 9 + Hellmann-Feynman : -0.178191E-04 0.204791E+00 0.687129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.797300E-08 -0.693841E-05 0.353692E-03 + Hartree pot. SCF incomplete : 0.129214E-05 0.171155E-05 -0.221392E-05 + Pulay + GGA : 0.169389E-04 -0.205361E+00 -0.684768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.419903E-06 -0.575193E-03 0.271248E-02 + atom # 10 + Hellmann-Feynman : -0.641628E-05 -0.393908E-04 -0.417147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779001E-08 0.353720E-06 -0.237419E-03 + Hartree pot. SCF incomplete : -0.765361E-07 -0.254759E-07 -0.425845E-06 + Pulay + GGA : 0.633499E-05 0.262495E-04 0.416759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.165609E-06 -0.128131E-04 -0.625851E-03 + atom # 11 + Hellmann-Feynman : 0.396260E-01 0.228522E-01 0.133421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274439E-04 -0.163568E-04 -0.153889E-03 + Hartree pot. SCF incomplete : 0.296223E-05 0.171560E-05 0.113486E-05 + Pulay + GGA : -0.399343E-01 -0.230267E-01 -0.132072E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : -0.332822E-03 -0.189193E-03 0.119595E-02 + atom # 12 + Hellmann-Feynman : 0.257346E-03 -0.531905E+01 -0.527591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195425E-05 0.112892E-01 0.169846E-01 + Hartree pot. SCF incomplete : 0.234907E-06 0.497527E-06 -0.359109E-05 + Pulay + GGA : -0.383552E-03 0.529781E+01 0.534875E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.124017E-03 -0.994786E-02 0.898164E-01 + atom # 13 + Hellmann-Feynman : -0.731321E-04 -0.337650E-03 0.599578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134129E-06 0.176023E-05 0.163114E-02 + Hartree pot. SCF incomplete : 0.222495E-06 0.105231E-06 0.804276E-05 + Pulay + GGA : 0.749423E-04 0.311429E-03 -0.600856E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.189852E-05 -0.243552E-04 0.360812E-03 + atom # 14 + Hellmann-Feynman : -0.944879E-01 -0.548669E-01 -0.247074E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121696E-02 -0.690469E-03 -0.128599E-01 + Hartree pot. SCF incomplete : -0.458580E-07 -0.195993E-07 0.352629E-06 + Pulay + GGA : 0.100995E+00 0.585588E-01 0.252340E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.529056E-02 0.300143E-02 0.397991E-01 + atom # 15 + Hellmann-Feynman : -0.105194E+00 0.112163E+00 0.198036E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189815E-03 -0.240938E-03 0.488235E-02 + Hartree pot. SCF incomplete : -0.653998E-06 0.506313E-06 -0.959979E-06 + Pulay + GGA : 0.100914E+00 -0.107094E+00 -0.198942E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.409063E-02 0.482881E-02 -0.417929E-02 + atom # 16 + Hellmann-Feynman : -0.715758E-05 0.128911E+00 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376565E-07 -0.737737E-03 -0.968401E-03 + Hartree pot. SCF incomplete : -0.211409E-07 0.177921E-05 -0.229136E-05 + Pulay + GGA : 0.647825E-05 -0.122545E+00 -0.144726E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.662815E-06 0.563000E-02 -0.611131E-01 + atom # 17 + Hellmann-Feynman : -0.703558E-01 -0.252316E-01 -0.713425E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149661E-04 0.225000E-04 -0.702075E-05 + Hartree pot. SCF incomplete : -0.353578E-06 0.849885E-07 0.613321E-06 + Pulay + GGA : 0.702799E-01 0.251367E-01 0.706325E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.613042E-04 -0.723799E-04 -0.716490E-03 + atom # 18 + Hellmann-Feynman : -0.621418E-01 0.488719E-01 -0.185476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449807E-05 0.193747E-04 -0.147370E-02 + Hartree pot. SCF incomplete : 0.427189E-07 -0.470678E-07 0.268427E-05 + Pulay + GGA : 0.599128E-01 -0.462638E-01 0.154187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.223339E-02 0.262742E-02 -0.327594E-01 + atom # 19 + Hellmann-Feynman : -0.911935E-05 0.347877E-02 -0.666128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.884337E-08 0.197817E-04 -0.206099E-03 + Hartree pot. SCF incomplete : 0.395078E-06 0.348223E-06 -0.229868E-05 + Pulay + GGA : 0.843508E-05 -0.234274E-02 0.638886E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.298042E-06 0.115616E-02 -0.274513E-01 + atom # 20 + Hellmann-Feynman : -0.620988E-01 -0.698341E-01 0.495025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530450E-05 -0.360471E-05 0.114167E-03 + Hartree pot. SCF incomplete : -0.171841E-05 -0.124025E-05 -0.183991E-05 + Pulay + GGA : 0.621291E-01 0.694929E-01 -0.496413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : 0.338942E-04 -0.346051E-03 -0.127632E-02 + atom # 21 + Hellmann-Feynman : -0.296261E-01 0.191464E-01 0.490777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485184E-05 -0.552753E-05 0.208661E-03 + Hartree pot. SCF incomplete : 0.196430E-06 -0.564599E-06 -0.185504E-05 + Pulay + GGA : 0.296830E-01 -0.191275E-01 -0.492004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.522527E-04 0.128152E-04 -0.102061E-02 + atom # 22 + Hellmann-Feynman : -0.137453E-05 -0.456895E-01 -0.505146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.790354E-08 -0.105936E-04 -0.126489E-03 + Hartree pot. SCF incomplete : 0.148858E-06 0.109119E-05 0.890923E-06 + Pulay + GGA : 0.101537E-05 0.456224E-01 0.503172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.218207E-06 -0.766315E-04 -0.210051E-02 + atom # 23 + Hellmann-Feynman : 0.945702E-01 0.155672E-01 0.796398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119184E-06 -0.220053E-04 0.340002E-03 + Hartree pot. SCF incomplete : 0.801315E-06 0.316940E-06 -0.196172E-05 + Pulay + GGA : -0.946543E-01 -0.161243E-01 -0.797389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.832190E-04 -0.578823E-03 -0.653007E-03 + atom # 24 + Hellmann-Feynman : 0.421117E-01 -0.457195E-01 -0.498072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248379E-04 -0.793502E-05 -0.230276E-03 + Hartree pot. SCF incomplete : -0.157246E-05 0.202486E-05 -0.509047E-06 + Pulay + GGA : -0.418538E-01 0.452454E-01 0.497015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.281182E-03 -0.479987E-03 -0.128755E-02 + atom # 25 + Hellmann-Feynman : 0.106550E-04 -0.707832E-01 0.787816E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227674E-07 -0.236852E-04 -0.166313E-03 + Hartree pot. SCF incomplete : -0.116912E-05 -0.824457E-06 0.221750E-05 + Pulay + GGA : -0.883492E-05 0.694904E-01 -0.783698E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.628236E-06 -0.131725E-02 0.247707E-03 + atom # 26 + Hellmann-Feynman : 0.205136E+00 -0.394193E+00 -0.145457E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197325E-02 -0.609251E-03 0.469579E-02 + Hartree pot. SCF incomplete : 0.166402E-06 -0.445411E-06 0.108177E-05 + Pulay + GGA : -0.211402E+00 0.404357E+00 0.146223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.429198E-02 0.955394E-02 0.813122E-01 + atom # 27 + Hellmann-Feynman : -0.638568E-01 0.266696E+00 0.255349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943235E-04 0.168301E-03 0.204550E-02 + Hartree pot. SCF incomplete : 0.499195E-06 -0.900837E-06 0.590837E-05 + Pulay + GGA : 0.627800E-01 -0.265348E+00 -0.260464E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.981928E-03 0.151533E-02 -0.306328E-02 + atom # 28 + Hellmann-Feynman : 0.555124E-04 -0.922553E+00 -0.120654E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152924E-05 -0.373774E-04 -0.478782E-02 + Hartree pot. SCF incomplete : 0.217530E-06 0.779438E-08 0.857388E-06 + Pulay + GGA : -0.322062E-04 0.928518E+00 0.126083E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.250530E-04 0.592756E-02 0.495000E-01 + atom # 29 + Hellmann-Feynman : 0.598339E-02 0.196254E-01 0.192339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214443E-03 -0.468206E-04 0.532570E-02 + Hartree pot. SCF incomplete : -0.422355E-06 0.305120E-06 0.575522E-06 + Pulay + GGA : -0.622697E-02 -0.194094E-01 -0.193184E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.295598E-04 0.169461E-03 -0.311639E-02 + atom # 30 + Hellmann-Feynman : -0.234067E-01 0.140305E+00 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488089E-04 -0.752798E-03 -0.197245E-02 + Hartree pot. SCF incomplete : 0.652686E-06 0.483086E-06 -0.122919E-05 + Pulay + GGA : 0.216707E-01 -0.135051E+00 -0.144444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.168656E-02 0.450109E-02 -0.672237E-01 + atom # 31 + Hellmann-Feynman : 0.654699E-01 -0.199228E-01 -0.114548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103977E-04 0.770150E-05 0.139052E-04 + Hartree pot. SCF incomplete : -0.471480E-07 -0.112617E-06 0.159799E-05 + Pulay + GGA : -0.653966E-01 0.198549E-01 0.113898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.836254E-04 -0.602828E-04 -0.634262E-03 + atom # 32 + Hellmann-Feynman : -0.310175E-01 0.480400E-01 -0.207367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281660E-04 0.135564E-04 -0.145728E-02 + Hartree pot. SCF incomplete : -0.108967E-06 -0.123353E-06 0.282964E-05 + Pulay + GGA : 0.294594E-01 -0.469143E-01 0.177658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.158645E-02 0.113917E-02 -0.311641E-01 + atom # 33 + Hellmann-Feynman : -0.756047E-02 0.743690E-01 -0.691618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348562E-06 -0.200887E-05 -0.190265E-03 + Hartree pot. SCF incomplete : 0.606368E-06 0.114993E-06 -0.222627E-05 + Pulay + GGA : 0.861874E-02 -0.726518E-01 0.665576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.105922E-02 0.171532E-02 -0.262351E-01 + atom # 34 + Hellmann-Feynman : 0.334647E-01 0.146162E-01 0.531325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287063E-05 0.189013E-04 0.858171E-04 + Hartree pot. SCF incomplete : 0.142374E-05 -0.647919E-06 -0.176841E-05 + Pulay + GGA : -0.332844E-01 -0.147296E-01 -0.533218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.178910E-03 -0.950859E-04 -0.180957E-02 + atom # 35 + Hellmann-Feynman : 0.118012E-01 -0.874761E-02 0.444919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163564E-05 -0.168575E-04 0.176272E-03 + Hartree pot. SCF incomplete : -0.596541E-06 0.419067E-06 -0.138988E-05 + Pulay + GGA : -0.119245E-01 0.864370E-02 -0.446251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.125546E-03 -0.120347E-03 -0.115682E-02 + atom # 36 + Hellmann-Feynman : -0.503811E-01 0.379935E-01 -0.456952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152203E-05 -0.513165E-05 -0.109811E-03 + Hartree pot. SCF incomplete : 0.920021E-06 -0.464383E-06 0.490145E-06 + Pulay + GGA : 0.503631E-01 -0.380694E-01 0.454658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.186729E-04 -0.814688E-04 -0.240315E-02 + atom # 37 + Hellmann-Feynman : 0.700476E-01 -0.109763E+00 0.608212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.601067E-05 -0.940285E-05 0.265917E-03 + Hartree pot. SCF incomplete : 0.208237E-05 0.283796E-06 -0.215422E-05 + Pulay + GGA : -0.695962E-01 0.109267E+00 -0.610919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.459404E-03 -0.505131E-03 -0.244286E-02 + atom # 38 + Hellmann-Feynman : -0.121247E-01 0.568297E-01 -0.482732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131654E-05 -0.992557E-05 -0.220380E-03 + Hartree pot. SCF incomplete : 0.107853E-05 -0.229883E-05 0.652374E-07 + Pulay + GGA : 0.120498E-01 -0.571232E-01 0.480474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.725714E-04 -0.305808E-03 -0.247807E-02 + atom # 39 + Hellmann-Feynman : -0.101591E+00 0.463773E-01 0.128161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217404E-04 0.365163E-05 -0.138192E-03 + Hartree pot. SCF incomplete : -0.107808E-05 -0.824083E-06 0.216321E-05 + Pulay + GGA : 0.101534E+00 -0.472117E-01 -0.129666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.805348E-04 -0.831658E-03 -0.164112E-02 + atom # 40 + Hellmann-Feynman : 0.185186E-01 -0.113081E+00 -0.142149E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114636E-03 0.762699E-04 0.637317E-02 + Hartree pot. SCF incomplete : -0.218269E-06 -0.176640E-06 0.579347E-06 + Pulay + GGA : -0.192620E-01 0.113070E+00 0.142950E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.858186E-03 0.655646E-04 0.865196E-01 + atom # 41 + Hellmann-Feynman : 0.942599E-01 -0.181464E+00 0.270404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175728E-04 -0.159443E-04 0.185310E-02 + Hartree pot. SCF incomplete : 0.986965E-07 0.138107E-05 0.425372E-05 + Pulay + GGA : -0.945292E-01 0.181037E+00 -0.276103E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.286757E-03 -0.440961E-03 -0.384117E-02 + atom # 42 + Hellmann-Feynman : 0.274044E-01 -0.942777E-01 -0.211335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.929364E-03 0.988593E-03 -0.694902E-02 + Hartree pot. SCF incomplete : -0.576500E-07 0.297195E-06 0.136198E-05 + Pulay + GGA : -0.290053E-01 0.942218E-01 0.217618E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.671518E-03 0.932997E-03 0.558790E-01 + atom # 43 + Hellmann-Feynman : 0.198365E-01 -0.438923E-02 0.192349E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829831E-04 0.180763E-03 0.532557E-02 + Hartree pot. SCF incomplete : 0.314046E-07 -0.526129E-06 0.562616E-06 + Pulay + GGA : -0.197675E-01 0.406632E-02 -0.193192E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.151958E-03 -0.142668E-03 -0.310980E-02 + atom # 44 + Hellmann-Feynman : 0.520289E-01 0.301488E-01 0.142793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203841E-03 -0.158463E-03 -0.299058E-02 + Hartree pot. SCF incomplete : -0.722591E-07 -0.343542E-07 0.142049E-05 + Pulay + GGA : -0.502989E-01 -0.291506E-01 -0.143467E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.152602E-02 0.839758E-03 -0.703759E-01 + atom # 45 + Hellmann-Feynman : 0.154747E-01 0.666802E-01 -0.114502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113258E-04 0.650580E-05 0.138917E-04 + Hartree pot. SCF incomplete : -0.997626E-07 0.925043E-08 0.162490E-05 + Pulay + GGA : -0.154982E-01 -0.665818E-01 0.113851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.123272E-04 0.105005E-03 -0.635811E-03 + atom # 46 + Hellmann-Feynman : -0.326457E-01 -0.188529E-01 -0.191026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164611E-06 -0.127307E-06 -0.143909E-02 + Hartree pot. SCF incomplete : 0.545298E-07 0.120366E-07 0.202602E-05 + Pulay + GGA : 0.303285E-01 0.174713E-01 0.163917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.231730E-02 -0.138166E-02 -0.285462E-01 + atom # 47 + Hellmann-Feynman : 0.155248E-01 0.893464E-02 -0.782314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504592E-05 -0.250495E-05 -0.171302E-03 + Hartree pot. SCF incomplete : 0.731099E-06 0.423673E-06 -0.183859E-05 + Pulay + GGA : -0.143452E-01 -0.828428E-02 0.755024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.117536E-02 0.648280E-03 -0.274628E-01 + atom # 48 + Hellmann-Feynman : 0.293295E-01 0.217125E-01 0.531315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146146E-04 -0.111160E-04 0.859884E-04 + Hartree pot. SCF incomplete : 0.211241E-06 0.151882E-05 -0.177489E-05 + Pulay + GGA : -0.293534E-01 -0.214838E-01 -0.533202E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.907064E-05 0.219143E-03 -0.180308E-02 + atom # 49 + Hellmann-Feynman : -0.255875E-01 -0.147463E-01 0.453479E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.639974E-05 -0.285853E-05 0.205528E-03 + Hartree pot. SCF incomplete : -0.301357E-06 -0.160008E-06 -0.137391E-05 + Pulay + GGA : 0.253912E-01 0.146364E-01 -0.454695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.202954E-03 -0.112934E-03 -0.101178E-02 + atom # 50 + Hellmann-Feynman : 0.101586E+00 0.586817E-01 -0.465927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881580E-05 -0.458893E-05 -0.104953E-03 + Hartree pot. SCF incomplete : 0.284261E-05 0.161048E-05 0.208843E-05 + Pulay + GGA : -0.101477E+00 -0.586137E-01 0.463606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.102963E-03 0.649356E-04 -0.242384E-02 + atom # 51 + Hellmann-Feynman : -0.600829E-01 0.115486E+00 0.608319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.495651E-05 0.902437E-05 0.265368E-03 + Hartree pot. SCF incomplete : 0.127639E-05 0.161709E-05 -0.208858E-05 + Pulay + GGA : 0.598392E-01 -0.114805E+00 -0.611039E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.247324E-03 0.692212E-03 -0.245714E-02 + atom # 52 + Hellmann-Feynman : 0.409520E-01 0.237411E-01 -0.460909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180341E-04 0.957264E-05 -0.280598E-03 + Hartree pot. SCF incomplete : -0.114355E-06 -0.842022E-07 0.353392E-06 + Pulay + GGA : -0.409509E-01 -0.237108E-01 0.457795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : 0.189629E-04 0.398274E-04 -0.339402E-02 + atom # 53 + Hellmann-Feynman : 0.318194E-01 0.184241E-01 0.156358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281012E-05 -0.293120E-05 -0.145845E-03 + Hartree pot. SCF incomplete : 0.334975E-05 0.191135E-05 0.774497E-06 + Pulay + GGA : -0.315762E-01 -0.182520E-01 -0.158314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.243791E-03 0.171080E-03 -0.210121E-02 + atom # 54 + Hellmann-Feynman : -0.885848E-01 0.724465E-01 -0.142147E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222701E-04 -0.793906E-04 0.635825E-02 + Hartree pot. SCF incomplete : -0.268873E-06 -0.946837E-07 0.597468E-06 + Pulay + GGA : 0.881762E-01 -0.730696E-01 0.142948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.431170E-03 -0.702517E-03 0.865323E-01 + atom # 55 + Hellmann-Feynman : 0.241430E-01 0.138093E-01 0.185815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.364587E-04 -0.220184E-04 0.200408E-02 + Hartree pot. SCF incomplete : 0.342444E-06 0.189056E-06 0.679905E-05 + Pulay + GGA : -0.236186E-01 -0.134860E-01 -0.193782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.488306E-03 0.301431E-03 -0.595568E-02 + atom # 56 + Hellmann-Feynman : -0.389279E-01 -0.226898E-01 -0.176307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503887E-03 0.301260E-03 -0.657775E-02 + Hartree pot. SCF incomplete : 0.434302E-07 0.426339E-07 0.954722E-06 + Pulay + GGA : 0.384240E-01 0.223585E-01 0.182501E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.249898E-07 -0.299171E-04 0.553552E-01 + atom # 57 + Hellmann-Feynman : 0.443524E-01 -0.146957E+00 0.198037E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.974389E-04 0.256324E-03 0.488242E-02 + Hartree pot. SCF incomplete : 0.985816E-07 -0.821781E-06 -0.971523E-06 + Pulay + GGA : -0.421012E-01 0.140712E+00 -0.198943E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.215380E-02 -0.598972E-02 -0.418005E-02 + atom # 58 + Hellmann-Feynman : 0.109801E+00 -0.901669E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592254E-03 0.357184E-03 -0.197256E-02 + Hartree pot. SCF incomplete : 0.752695E-06 0.312027E-06 -0.121734E-05 + Pulay + GGA : -0.106120E+00 0.860367E-01 -0.144444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.308941E-02 -0.377274E-02 -0.672264E-01 + atom # 59 + Hellmann-Feynman : -0.570993E-01 -0.483305E-01 -0.713156E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264477E-04 0.303766E-05 -0.686797E-05 + Hartree pot. SCF incomplete : -0.132391E-06 -0.336125E-06 0.639700E-06 + Pulay + GGA : 0.569768E-01 0.483120E-01 0.706045E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.961653E-04 -0.157168E-04 -0.717333E-03 + atom # 60 + Hellmann-Feynman : 0.259586E-01 -0.508279E-01 -0.207446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220523E-05 -0.312384E-04 -0.145713E-02 + Hartree pot. SCF incomplete : -0.171810E-06 -0.391702E-07 0.282460E-05 + Pulay + GGA : -0.257316E-01 0.488547E-01 0.177735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.224533E-03 -0.200453E-02 -0.311656E-01 + atom # 61 + Hellmann-Feynman : 0.606328E-01 -0.437171E-01 -0.691694E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189167E-05 0.203151E-05 -0.190206E-03 + Hartree pot. SCF incomplete : 0.416059E-06 0.454313E-06 -0.221515E-05 + Pulay + GGA : -0.585894E-01 0.437306E-01 0.665649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.204199E-02 0.160664E-04 -0.262377E-01 + atom # 62 + Hellmann-Feynman : -0.916067E-01 -0.188412E-01 0.495019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246999E-06 0.744639E-05 0.115002E-03 + Hartree pot. SCF incomplete : -0.196697E-05 -0.853048E-06 -0.184752E-05 + Pulay + GGA : 0.913053E-01 0.190486E-01 -0.496400E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.303587E-03 0.214061E-03 -0.126878E-02 + atom # 63 + Hellmann-Feynman : -0.173647E-02 0.146544E-01 0.444921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155848E-04 0.823242E-05 0.176691E-03 + Hartree pot. SCF incomplete : 0.307655E-07 -0.712167E-06 -0.137177E-05 + Pulay + GGA : 0.157820E-02 -0.147052E-01 -0.446253E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.173818E-03 -0.433408E-04 -0.115697E-02 + atom # 64 + Hellmann-Feynman : 0.772266E-02 -0.626066E-01 -0.456981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.503374E-05 0.150908E-05 -0.109666E-03 + Hartree pot. SCF incomplete : 0.574668E-07 0.102480E-05 0.560836E-06 + Pulay + GGA : -0.780912E-02 0.626359E-01 0.454690E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.914316E-04 0.318688E-04 -0.239989E-02 + atom # 65 + Hellmann-Feynman : 0.607884E-01 0.740440E-01 0.796418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220659E-04 0.146248E-04 0.337267E-03 + Hartree pot. SCF incomplete : 0.676211E-06 0.554609E-06 -0.194449E-05 + Pulay + GGA : -0.613674E-01 -0.738227E-01 -0.797398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : -0.600434E-03 0.236467E-03 -0.644644E-03 + atom # 66 + Hellmann-Feynman : 0.430827E-01 -0.388652E-01 -0.482769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722682E-05 0.653333E-05 -0.219979E-03 + Hartree pot. SCF incomplete : -0.151725E-05 0.204613E-05 0.110985E-06 + Pulay + GGA : -0.434066E-01 0.389740E-01 0.480529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.332624E-03 0.117335E-03 -0.245983E-02 + atom # 67 + Hellmann-Feynman : -0.106020E-01 -0.111217E+00 0.128176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856315E-05 -0.202476E-04 -0.139677E-03 + Hartree pot. SCF incomplete : -0.123219E-05 -0.481637E-06 0.215468E-05 + Pulay + GGA : 0.980221E-02 0.111595E+00 -0.129673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.809616E-03 0.357105E-03 -0.163441E-02 + atom # 68 + Hellmann-Feynman : -0.239048E+00 0.374265E+00 -0.145450E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465570E-03 0.207537E-02 0.467459E-02 + Hartree pot. SCF incomplete : -0.281154E-06 0.336881E-06 0.109288E-05 + Pulay + GGA : 0.244651E+00 -0.384666E+00 0.146217E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.606799E-02 -0.832595E-02 0.813806E-01 + atom # 69 + Hellmann-Feynman : -0.110054E+00 0.172348E+00 0.270573E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206789E-04 -0.100269E-04 0.185113E-02 + Hartree pot. SCF incomplete : 0.122640E-05 -0.595608E-06 0.425998E-05 + Pulay + GGA : 0.109510E+00 -0.172309E+00 -0.276296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.562839E-03 0.289377E-04 -0.386681E-02 + atom # 70 + Hellmann-Feynman : -0.678602E-01 0.705619E-01 -0.211329E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130332E-02 0.336852E-03 -0.696222E-02 + Hartree pot. SCF incomplete : 0.238161E-06 -0.209551E-06 0.136494E-05 + Pulay + GGA : 0.670277E-01 -0.719631E-01 0.217610E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.471047E-03 -0.106455E-02 0.558486E-01 + atom # 71 + Hellmann-Feynman : 0.108829E+00 -0.626644E-01 0.197146E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113428E-03 0.464818E-04 0.457727E-02 + Hartree pot. SCF incomplete : -0.157974E-06 0.475030E-07 -0.386351E-06 + Pulay + GGA : -0.106428E+00 0.612755E-01 -0.198234E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.228793E-02 -0.134238E-02 -0.630687E-02 + atom # 72 + Hellmann-Feynman : 0.111575E+00 -0.643355E-01 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604038E-03 0.307829E-03 -0.968471E-03 + Hartree pot. SCF incomplete : 0.153257E-05 -0.918923E-06 -0.229705E-05 + Pulay + GGA : -0.106067E+00 0.611489E-01 -0.144726E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.490637E-02 -0.287970E-02 -0.611149E-01 + atom # 73 + Hellmann-Feynman : 0.140571E+00 -0.811903E-01 -0.153029E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317431E-04 -0.175517E-04 -0.445834E-04 + Hartree pot. SCF incomplete : -0.268283E-06 0.282304E-06 0.421332E-06 + Pulay + GGA : -0.140480E+00 0.811367E-01 0.144713E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.122177E-03 -0.708261E-04 -0.875745E-03 + atom # 74 + Hellmann-Feynman : 0.112855E-01 -0.783020E-01 -0.185407E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146536E-04 -0.136639E-04 -0.147355E-02 + Hartree pot. SCF incomplete : -0.448696E-07 0.763158E-07 0.267278E-05 + Pulay + GGA : -0.101027E-01 0.750033E-01 0.154121E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.119738E-02 -0.331229E-02 -0.327571E-01 + atom # 75 + Hellmann-Feynman : 0.297094E-02 -0.178295E-02 -0.666123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166747E-04 -0.925903E-05 -0.205863E-03 + Hartree pot. SCF incomplete : 0.487374E-06 0.153892E-06 -0.230304E-05 + Pulay + GGA : -0.196019E-02 0.116983E-02 0.638881E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.102791E-02 -0.622227E-03 -0.274508E-01 + atom # 76 + Hellmann-Feynman : 0.579488E-02 -0.333416E-02 0.536973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.777122E-05 -0.365566E-05 0.120877E-03 + Hartree pot. SCF incomplete : 0.153144E-05 -0.508359E-06 -0.132320E-05 + Pulay + GGA : -0.593414E-02 0.340668E-02 -0.538206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.129957E-03 0.683570E-04 -0.111405E-02 + atom # 77 + Hellmann-Feynman : 0.182747E-02 -0.352294E-01 0.490754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733750E-05 -0.345291E-06 0.209224E-03 + Hartree pot. SCF incomplete : -0.404238E-06 0.444509E-06 -0.187375E-05 + Pulay + GGA : -0.178651E-02 0.352708E-01 -0.491977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.332217E-04 0.414691E-04 -0.101561E-02 + atom # 78 + Hellmann-Feynman : -0.396223E-01 0.229208E-01 -0.505186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890325E-05 0.560182E-05 -0.126079E-03 + Hartree pot. SCF incomplete : 0.983761E-06 -0.398414E-06 0.806965E-06 + Pulay + GGA : 0.395580E-01 -0.228844E-01 0.503215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.722924E-04 0.416576E-04 -0.209606E-02 + atom # 79 + Hellmann-Feynman : 0.177524E+00 -0.102592E+00 0.687096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719021E-05 0.753203E-05 0.354533E-03 + Hartree pot. SCF incomplete : 0.216996E-05 0.268628E-06 -0.225535E-05 + Pulay + GGA : -0.178035E+00 0.102850E+00 -0.684710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : -0.516276E-03 0.266195E-03 0.273823E-02 + atom # 80 + Hellmann-Feynman : -0.185169E-01 0.593721E-01 -0.498125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605554E-05 0.267995E-04 -0.229470E-03 + Hartree pot. SCF incomplete : 0.101537E-05 -0.234337E-05 -0.587088E-06 + Pulay + GGA : 0.182091E-01 -0.589221E-01 0.497081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.300712E-03 0.474455E-03 -0.127351E-02 + atom # 81 + Hellmann-Feynman : -0.613255E-01 0.354430E-01 0.787200E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205838E-04 0.125646E-04 -0.165277E-03 + Hartree pot. SCF incomplete : -0.130579E-05 -0.578862E-06 0.223908E-05 + Pulay + GGA : 0.601615E-01 -0.348016E-01 -0.783038E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.118586E-02 0.653383E-03 0.253080E-03 + atom # 82 + Hellmann-Feynman : -0.460694E+01 0.266009E+01 -0.527688E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.976841E-02 -0.560282E-02 0.169873E-01 + Hartree pot. SCF incomplete : 0.536788E-06 -0.299035E-07 -0.359744E-05 + Pulay + GGA : 0.458857E+01 -0.264950E+01 0.534977E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.860437E-02 0.498736E-02 0.898744E-01 + atom # 83 + Hellmann-Feynman : 0.199491E+00 -0.188761E+00 0.255258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190399E-03 0.242539E-05 0.203932E-02 + Hartree pot. SCF incomplete : -0.564954E-06 0.864497E-06 0.589217E-05 + Pulay + GGA : -0.198879E+00 0.187180E+00 -0.260400E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.802113E-03 -0.157755E-02 -0.309635E-02 + atom # 84 + Hellmann-Feynman : -0.798659E+00 0.460877E+00 -0.120623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353449E-04 0.429429E-04 -0.478671E-02 + Hartree pot. SCF incomplete : 0.124820E-06 0.190367E-06 0.872567E-06 + Pulay + GGA : 0.803851E+00 -0.463883E+00 0.126048E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.515689E-02 -0.296217E-02 0.494622E-01 + atom # 85 + Hellmann-Feynman : 0.146247E+00 0.845434E-01 0.195926E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328008E-03 -0.208151E-03 0.485711E-02 + Hartree pot. SCF incomplete : 0.871897E-07 0.312224E-07 -0.849739E-07 + Pulay + GGA : -0.139917E+00 -0.808920E-01 -0.197047E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.600136E-02 0.344326E-02 -0.635220E-02 + atom # 86 + Hellmann-Feynman : 0.157609E+00 -0.240664E-01 0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.716170E-03 -0.196101E-03 -0.118547E-02 + Hartree pot. SCF incomplete : 0.878559E-06 0.119855E-06 -0.105153E-05 + Pulay + GGA : -0.150578E+00 0.234880E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.631494E-02 -0.774383E-03 -0.624492E-01 + atom # 87 + Hellmann-Feynman : -0.110542E-01 -0.636561E-02 -0.510555E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262515E-04 0.156157E-04 -0.134186E-04 + Hartree pot. SCF incomplete : 0.124448E-06 0.727539E-07 -0.668690E-06 + Pulay + GGA : 0.110603E-01 0.637097E-02 0.503829E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.325380E-04 0.210471E-04 -0.686629E-03 + atom # 88 + Hellmann-Feynman : 0.733645E-01 0.293335E-01 -0.185488E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191428E-04 -0.592641E-05 -0.147374E-02 + Hartree pot. SCF incomplete : -0.342087E-06 -0.158089E-07 0.274842E-05 + Pulay + GGA : -0.699566E-01 -0.287714E-01 0.154198E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.342677E-02 0.556227E-03 -0.327606E-01 + atom # 89 + Hellmann-Feynman : 0.544084E-01 -0.145520E-01 -0.667381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232974E-04 0.113213E-04 -0.209532E-03 + Hartree pot. SCF incomplete : 0.490133E-06 0.473974E-06 -0.138371E-05 + Pulay + GGA : -0.524088E-01 0.139544E-01 0.643147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.202345E-02 -0.585774E-03 -0.244453E-01 + atom # 90 + Hellmann-Feynman : -0.821939E-01 -0.475001E-01 0.512836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863310E-05 0.492083E-05 0.125316E-03 + Hartree pot. SCF incomplete : -0.265567E-05 -0.155496E-05 -0.235032E-05 + Pulay + GGA : 0.817795E-01 0.472651E-01 -0.514176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.408366E-03 -0.231623E-03 -0.121694E-02 + atom # 91 + Hellmann-Feynman : 0.313904E-01 0.160311E-01 0.490769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237741E-05 0.748579E-05 0.208928E-03 + Hartree pot. SCF incomplete : 0.292518E-06 -0.609024E-06 -0.368694E-06 + Pulay + GGA : -0.314074E-01 -0.160858E-01 -0.491996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.191487E-04 -0.478406E-04 -0.101810E-02 + atom # 92 + Hellmann-Feynman : -0.149503E-01 -0.699141E-01 -0.486835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869198E-05 0.125609E-04 -0.111649E-03 + Hartree pot. SCF incomplete : -0.117686E-05 -0.184322E-06 -0.780985E-06 + Pulay + GGA : 0.147683E-01 0.697849E-01 0.484649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.191880E-03 -0.116806E-03 -0.229781E-02 + atom # 93 + Hellmann-Feynman : 0.403966E-01 0.232103E-01 0.816286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165438E-05 0.522850E-06 0.255600E-03 + Hartree pot. SCF incomplete : 0.479183E-06 0.281494E-06 -0.443413E-05 + Pulay + GGA : -0.400872E-01 -0.230308E-01 -0.816235E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.311556E-03 0.180339E-03 0.302691E-03 + atom # 94 + Hellmann-Feynman : -0.606876E-01 -0.136646E-01 -0.498089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186558E-04 -0.182813E-04 -0.230359E-03 + Hartree pot. SCF incomplete : 0.533133E-05 0.152608E-05 -0.139018E-06 + Pulay + GGA : 0.601249E-01 0.136837E-01 0.497027E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.575985E-03 0.238784E-05 -0.129259E-02 + atom # 95 + Hellmann-Feynman : -0.102116E-01 -0.334168E-01 0.160912E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155165E-04 0.524511E-05 -0.182398E-03 + Hartree pot. SCF incomplete : -0.731823E-06 0.534062E-06 0.256166E-05 + Pulay + GGA : 0.976023E-02 0.335547E-01 -0.162025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.436594E-03 0.143696E-03 -0.129236E-02 + atom # 96 + Hellmann-Feynman : -0.999725E+00 -0.576404E+00 -0.136420E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.528915E-02 -0.300626E-02 0.598682E-02 + Hartree pot. SCF incomplete : 0.137661E-05 0.776945E-06 -0.158759E-05 + Pulay + GGA : 0.101082E+01 0.582751E+00 0.137187E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.580725E-02 0.334235E-02 0.827071E-01 + atom # 97 + Hellmann-Feynman : 0.263086E+00 -0.784283E-01 0.255408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.963210E-04 -0.164054E-03 0.203555E-02 + Hartree pot. SCF incomplete : -0.909830E-07 -0.650828E-06 0.465984E-05 + Pulay + GGA : -0.261396E+00 0.786641E-01 -0.260509E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.178630E-02 0.711227E-04 -0.306136E-02 + atom # 98 + Hellmann-Feynman : -0.259579E+00 -0.313590E-01 -0.197855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363463E-03 -0.192676E-02 -0.851209E-02 + Hartree pot. SCF incomplete : 0.273545E-06 0.585532E-06 0.299362E-05 + Pulay + GGA : 0.260365E+00 0.342760E-01 0.204456E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.422896E-03 0.990820E-03 0.574932E-01 + atom # 99 + Hellmann-Feynman : 0.105184E+00 0.112175E+00 0.198034E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189885E-03 -0.240941E-03 0.488231E-02 + Hartree pot. SCF incomplete : 0.143307E-06 0.453242E-06 -0.124452E-05 + Pulay + GGA : -0.100903E+00 -0.107105E+00 -0.198940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.409079E-02 0.482867E-02 -0.417919E-02 + atom # 100 + Hellmann-Feynman : 0.579051E-01 0.148653E+00 0.144608E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492400E-03 -0.583042E-03 -0.118549E-02 + Hartree pot. SCF incomplete : 0.541452E-06 0.709184E-06 -0.102699E-05 + Pulay + GGA : -0.548900E-01 -0.142273E+00 -0.145221E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.252326E-02 0.579773E-02 -0.624552E-01 + atom # 101 + Hellmann-Feynman : 0.703553E-01 -0.252229E-01 -0.713297E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149578E-04 0.225071E-04 -0.700719E-05 + Hartree pot. SCF incomplete : 0.382474E-06 0.565118E-07 -0.496460E-06 + Pulay + GGA : -0.702789E-01 0.251277E-01 0.706191E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.617924E-04 -0.726521E-04 -0.718081E-03 + atom # 102 + Hellmann-Feynman : 0.620943E-01 0.488598E-01 -0.185461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449792E-05 0.193747E-04 -0.147370E-02 + Hartree pot. SCF incomplete : -0.186002E-06 -0.267975E-06 0.274909E-05 + Pulay + GGA : -0.598671E-01 -0.462523E-01 0.154173E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.223149E-02 0.262667E-02 -0.327589E-01 + atom # 103 + Hellmann-Feynman : 0.146414E-01 0.543568E-01 -0.667397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212473E-04 0.149420E-04 -0.209542E-03 + Hartree pot. SCF incomplete : 0.647322E-06 0.203566E-06 -0.134917E-05 + Pulay + GGA : -0.141329E-01 -0.523723E-01 0.643160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.530371E-03 0.199956E-02 -0.244471E-01 + atom # 104 + Hellmann-Feynman : 0.621146E-01 -0.698286E-01 0.495027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531348E-05 -0.358451E-05 0.114136E-03 + Hartree pot. SCF incomplete : 0.720886E-06 -0.213645E-05 -0.271012E-05 + Pulay + GGA : -0.621450E-01 0.694871E-01 -0.496413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : -0.350174E-04 -0.347219E-03 -0.127475E-02 + atom # 105 + Hellmann-Feynman : 0.296106E-01 0.191587E-01 0.490769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484026E-05 -0.552092E-05 0.208651E-03 + Hartree pot. SCF incomplete : -0.380873E-06 0.562837E-06 -0.406630E-06 + Pulay + GGA : -0.296672E-01 -0.191409E-01 -0.491997E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.521612E-04 0.128858E-04 -0.101979E-02 + atom # 106 + Hellmann-Feynman : -0.680309E-01 0.219653E-01 -0.486749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.662322E-05 -0.145563E-04 -0.111614E-03 + Hartree pot. SCF incomplete : -0.778878E-06 -0.925899E-06 -0.818221E-06 + Pulay + GGA : 0.678255E-01 -0.220504E-01 0.484559E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.199502E-03 -0.100587E-03 -0.230228E-02 + atom # 107 + Hellmann-Feynman : -0.945850E-01 0.155750E-01 0.796391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.780147E-07 -0.220273E-04 0.340051E-03 + Hartree pot. SCF incomplete : -0.436901E-06 -0.488156E-06 -0.383554E-06 + Pulay + GGA : 0.946681E-01 -0.161307E-01 -0.797384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.825265E-04 -0.578259E-03 -0.653600E-03 + atom # 108 + Hellmann-Feynman : -0.421375E-01 -0.457221E-01 -0.498061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248611E-04 -0.794366E-05 -0.230257E-03 + Hartree pot. SCF incomplete : 0.398075E-05 0.388516E-05 -0.124095E-06 + Pulay + GGA : 0.418772E-01 0.452462E-01 0.497002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.281200E-03 -0.479995E-03 -0.128897E-02 + atom # 109 + Hellmann-Feynman : -0.340710E-01 0.782809E-02 0.160954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143851E-04 0.871092E-05 -0.181383E-03 + Hartree pot. SCF incomplete : -0.133387E-06 -0.776967E-06 0.258428E-05 + Pulay + GGA : 0.339445E-01 -0.825002E-02 -0.162080E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.112259E-03 -0.413987E-03 -0.130490E-02 + atom # 110 + Hellmann-Feynman : -0.205106E+00 -0.394446E+00 -0.145459E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197263E-02 -0.612325E-03 0.469801E-02 + Hartree pot. SCF incomplete : 0.538311E-06 -0.405610E-06 0.133477E-06 + Pulay + GGA : 0.211282E+00 0.404725E+00 0.146224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.420354E-02 0.966686E-02 0.812260E-01 + atom # 111 + Hellmann-Feynman : 0.638162E-01 0.266706E+00 0.255360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946478E-04 0.168195E-03 0.204568E-02 + Hartree pot. SCF incomplete : -0.627582E-06 0.218573E-06 0.468656E-05 + Pulay + GGA : -0.627322E-01 -0.265358E+00 -0.260472E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.988762E-03 0.151549E-02 -0.306197E-02 + atom # 112 + Hellmann-Feynman : -0.156699E+00 -0.209393E+00 -0.197899E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186401E-02 0.663122E-03 -0.851581E-02 + Hartree pot. SCF incomplete : 0.649398E-06 -0.578345E-07 0.303620E-05 + Pulay + GGA : 0.159690E+00 0.208556E+00 0.204499E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.112740E-02 -0.174415E-03 0.574940E-01 + atom # 113 + Hellmann-Feynman : -0.833207E-05 0.193031E+00 0.187565E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209392E-07 -0.292749E-03 0.538987E-02 + Hartree pot. SCF incomplete : -0.515047E-06 0.126289E-06 -0.373746E-07 + Pulay + GGA : 0.768554E-05 -0.186422E+00 -0.188546E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.118252E-05 0.631650E-02 -0.442731E-02 + atom # 114 + Hellmann-Feynman : 0.234314E-01 0.140322E+00 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487967E-04 -0.752802E-03 -0.197266E-02 + Hartree pot. SCF incomplete : -0.585992E-06 0.684004E-06 -0.115103E-05 + Pulay + GGA : -0.216964E-01 -0.135069E+00 -0.144444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.168559E-02 0.450131E-02 -0.672240E-01 + atom # 115 + Hellmann-Feynman : 0.263593E-05 0.244356E-01 -0.120055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438346E-08 -0.153777E-04 0.400960E-05 + Hartree pot. SCF incomplete : 0.782719E-07 0.365902E-06 -0.635193E-06 + Pulay + GGA : -0.240798E-05 -0.242958E-01 0.119256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.310606E-06 0.124712E-03 -0.795367E-03 + atom # 116 + Hellmann-Feynman : -0.260687E-04 0.138346E+00 -0.210824E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360031E-08 0.140736E-05 -0.147652E-02 + Hartree pot. SCF incomplete : -0.333234E-06 -0.584483E-06 0.373028E-05 + Pulay + GGA : 0.252160E-04 -0.134139E+00 0.179588E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.118237E-05 0.420800E-02 -0.327087E-01 + atom # 117 + Hellmann-Feynman : 0.757499E-02 0.743875E-01 -0.691619E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356981E-06 -0.200290E-05 -0.190265E-03 + Hartree pot. SCF incomplete : 0.519177E-06 0.330765E-06 -0.119869E-05 + Pulay + GGA : -0.863457E-02 -0.726699E-01 0.665575E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.105941E-02 0.171588E-02 -0.262352E-01 + atom # 118 + Hellmann-Feynman : -0.363365E-05 0.749199E-01 0.562699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.548744E-08 -0.115349E-04 0.101866E-03 + Hartree pot. SCF incomplete : -0.118056E-05 0.155555E-05 -0.251022E-05 + Pulay + GGA : 0.449807E-05 -0.752845E-01 -0.564175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.310656E-06 -0.374580E-03 -0.137732E-02 + atom # 119 + Hellmann-Feynman : -0.694981E-05 -0.424699E-02 0.448804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374963E-08 -0.320599E-05 0.207322E-03 + Hartree pot. SCF incomplete : 0.156627E-05 0.804623E-06 0.222134E-05 + Pulay + GGA : 0.487588E-05 0.417964E-02 -0.450079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.511413E-06 -0.697607E-04 -0.106568E-02 + atom # 120 + Hellmann-Feynman : 0.503842E-01 0.379955E-01 -0.456963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153788E-05 -0.510980E-05 -0.109795E-03 + Hartree pot. SCF incomplete : 0.139091E-05 0.805111E-06 0.287933E-05 + Pulay + GGA : -0.503702E-01 -0.380744E-01 0.454665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.169433E-04 -0.832177E-04 -0.240420E-02 + atom # 121 + Hellmann-Feynman : 0.105311E-04 -0.115989E+00 0.709958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.654819E-08 -0.441531E-04 0.305870E-03 + Hartree pot. SCF incomplete : -0.421684E-06 -0.232896E-06 -0.667604E-06 + Pulay + GGA : -0.941197E-05 0.115315E+00 -0.711887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.690924E-06 -0.718513E-03 -0.162325E-02 + atom # 122 + Hellmann-Feynman : -0.413826E-05 0.186281E-01 -0.487781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.226631E-07 -0.172211E-04 -0.233249E-03 + Hartree pot. SCF incomplete : -0.114343E-05 -0.645541E-06 -0.911045E-06 + Pulay + GGA : 0.613026E-05 -0.194761E-01 0.486354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : 0.825907E-06 -0.865871E-03 -0.166060E-02 + atom # 123 + Hellmann-Feynman : 0.101658E+00 0.463914E-01 0.128136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217512E-04 0.365236E-05 -0.138140E-03 + Hartree pot. SCF incomplete : -0.959948E-05 -0.563283E-05 0.104671E-04 + Pulay + GGA : -0.101592E+00 -0.472210E-01 -0.129650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.790627E-04 -0.831600E-03 -0.164156E-02 + atom # 124 + Hellmann-Feynman : -0.403574E-04 -0.387106E-01 -0.141487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588574E-06 0.725406E-04 0.668110E-02 + Hartree pot. SCF incomplete : 0.384828E-06 -0.904781E-06 -0.397762E-06 + Pulay + GGA : 0.217765E-04 0.391943E-01 0.142288E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.187847E-04 0.555385E-03 0.867788E-01 + atom # 125 + Hellmann-Feynman : 0.221761E-04 -0.111848E+00 0.355128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138209E-06 -0.112127E-03 0.204682E-02 + Hartree pot. SCF incomplete : 0.113376E-05 0.821049E-06 0.137713E-05 + Pulay + GGA : -0.191225E-04 0.113104E+00 -0.361755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.404914E-05 0.114485E-02 -0.457967E-02 + atom # 126 + Hellmann-Feynman : -0.272520E-01 -0.942113E-01 -0.211345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927829E-03 0.988297E-03 -0.694899E-02 + Hartree pot. SCF incomplete : 0.677338E-06 0.221769E-06 0.239214E-05 + Pulay + GGA : 0.289357E-01 0.941541E-01 0.217629E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.756605E-03 0.931413E-03 0.558863E-01 + atom # 127 + Hellmann-Feynman : 0.226824E-01 0.132505E-01 0.193307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551606E-05 -0.156752E-04 0.553527E-02 + Hartree pot. SCF incomplete : -0.325403E-06 -0.202760E-06 0.794204E-06 + Pulay + GGA : -0.217702E-01 -0.127268E-01 -0.193981E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.917352E-03 0.507908E-03 -0.120773E-02 + atom # 128 + Hellmann-Feynman : 0.140363E-04 0.232036E+00 0.142011E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.574029E-08 -0.225016E-03 -0.345423E-02 + Hartree pot. SCF incomplete : 0.302852E-07 0.323457E-06 0.201144E-05 + Pulay + GGA : -0.138604E-04 -0.224769E+00 -0.142707E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.200435E-06 0.704239E-02 -0.730076E-01 + atom # 129 + Hellmann-Feynman : -0.179143E+00 -0.103427E+00 -0.119987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263580E-04 -0.144330E-04 0.150055E-04 + Hartree pot. SCF incomplete : 0.678000E-06 0.388044E-06 -0.160942E-05 + Pulay + GGA : 0.178963E+00 0.103322E+00 0.119209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.205315E-03 -0.119135E-03 -0.764795E-03 + atom # 130 + Hellmann-Feynman : 0.469168E-01 0.577794E-01 -0.157217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433660E-05 0.622540E-05 -0.147194E-02 + Hartree pot. SCF incomplete : -0.600123E-06 -0.205968E-06 0.293950E-05 + Pulay + GGA : -0.446704E-01 -0.563367E-01 0.130828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.224148E-02 0.144866E-02 -0.278574E-01 + atom # 131 + Hellmann-Feynman : 0.961695E-05 -0.361621E-01 -0.749381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242011E-08 0.355996E-05 -0.196886E-03 + Hartree pot. SCF incomplete : 0.512944E-06 0.645955E-06 -0.960708E-06 + Pulay + GGA : -0.898007E-05 0.364158E-01 0.725207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.114740E-05 0.257895E-03 -0.243717E-01 + atom # 132 + Hellmann-Feynman : -0.811677E-01 -0.468397E-01 0.517423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.853352E-05 -0.402499E-05 0.121347E-03 + Hartree pot. SCF incomplete : -0.277192E-05 -0.159143E-05 -0.239757E-05 + Pulay + GGA : 0.809996E-01 0.467476E-01 -0.518967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.179338E-03 -0.977955E-04 -0.142485E-02 + atom # 133 + Hellmann-Feynman : 0.990441E-02 0.360569E-03 0.456808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693741E-05 0.386567E-05 0.214456E-03 + Hartree pot. SCF incomplete : 0.168384E-06 -0.809878E-06 0.142139E-06 + Pulay + GGA : -0.985602E-02 -0.281155E-03 -0.458062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.554870E-04 0.824700E-04 -0.103932E-02 + atom # 134 + Hellmann-Feynman : 0.938809E-05 -0.126210E+00 -0.433787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169967E-07 0.595232E-05 -0.960304E-04 + Hartree pot. SCF incomplete : -0.975748E-06 -0.290886E-06 0.443164E-06 + Pulay + GGA : -0.969054E-05 0.125938E+00 0.431926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.126120E-05 -0.265960E-03 -0.195599E-02 + atom # 135 + Hellmann-Feynman : -0.181375E-01 -0.105044E-01 0.669927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207801E-04 -0.105374E-04 0.313826E-03 + Hartree pot. SCF incomplete : 0.459047E-06 0.241367E-06 -0.385298E-05 + Pulay + GGA : 0.180737E-01 0.104840E-01 -0.671045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.841057E-04 -0.307253E-04 -0.807690E-03 + atom # 136 + Hellmann-Feynman : -0.742544E-01 0.533490E-01 -0.525771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316007E-05 0.122164E-04 -0.244649E-03 + Hartree pot. SCF incomplete : 0.538717E-05 0.139176E-05 0.127804E-06 + Pulay + GGA : 0.742974E-01 -0.535790E-01 0.523806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : 0.516098E-04 -0.216469E-03 -0.220928E-02 + atom # 137 + Hellmann-Feynman : 0.194145E-04 -0.184876E+00 0.167708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.350955E-07 -0.190534E-04 -0.150644E-03 + Hartree pot. SCF incomplete : -0.727579E-06 0.100416E-05 0.149391E-05 + Pulay + GGA : -0.180671E-04 0.184438E+00 -0.168430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.584733E-06 -0.456682E-03 -0.870990E-03 + atom # 138 + Hellmann-Feynman : -0.138891E-01 -0.815726E-02 -0.143642E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101814E-03 0.997008E-04 0.544500E-02 + Hartree pot. SCF incomplete : 0.747396E-06 0.431194E-06 -0.294489E-06 + Pulay + GGA : 0.136887E-01 0.803712E-02 0.144454E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.978338E-04 -0.200060E-04 0.865659E-01 + atom # 139 + Hellmann-Feynman : 0.396303E-01 -0.962685E-01 0.243420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418651E-04 -0.822343E-04 0.205637E-02 + Hartree pot. SCF incomplete : 0.171940E-06 -0.788675E-06 0.462118E-05 + Pulay + GGA : -0.395546E-01 0.961962E-01 -0.249942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.117688E-03 -0.155286E-03 -0.446045E-02 + atom # 140 + Hellmann-Feynman : 0.672984E-04 -0.604604E-01 -0.187040E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678284E-06 0.160097E-04 -0.640879E-02 + Hartree pot. SCF incomplete : 0.250172E-06 0.490733E-06 0.261982E-05 + Pulay + GGA : -0.225108E-04 0.602731E-01 0.193259E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.457161E-04 -0.170866E-03 0.557861E-01 + atom # 141 + Hellmann-Feynman : 0.167015E+00 -0.962532E-01 0.187567E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237489E-03 0.118233E-03 0.538985E-02 + Hartree pot. SCF incomplete : -0.160230E-06 -0.496071E-06 -0.600112E-07 + Pulay + GGA : -0.161289E+00 0.929462E-01 -0.188548E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.548825E-02 -0.318926E-02 -0.442542E-02 + atom # 142 + Hellmann-Feynman : 0.200687E+00 -0.115805E+00 0.142010E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159629E-03 0.510030E-04 -0.345446E-02 + Hartree pot. SCF incomplete : 0.305222E-06 -0.131790E-06 0.201762E-05 + Pulay + GGA : -0.194401E+00 0.112168E+00 -0.142705E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.612688E-02 -0.358641E-02 -0.730159E-01 + atom # 143 + Hellmann-Feynman : 0.212194E-01 -0.122519E-01 -0.120070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141692E-04 0.902466E-05 0.394719E-05 + Hartree pot. SCF incomplete : 0.383123E-06 -0.108018E-06 -0.655918E-06 + Pulay + GGA : -0.210986E-01 0.121818E-01 0.119269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.106986E-03 -0.611541E-04 -0.797376E-03 + atom # 144 + Hellmann-Feynman : 0.735270E-01 0.117862E-01 -0.157209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.324932E-05 -0.683627E-05 -0.147186E-02 + Hartree pot. SCF incomplete : -0.459433E-06 -0.440566E-06 0.293717E-05 + Pulay + GGA : -0.711144E-01 -0.106230E-01 0.130820E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.241541E-02 0.115601E-02 -0.278573E-01 + atom # 145 + Hellmann-Feynman : -0.313654E-01 0.180946E-01 -0.749406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274616E-05 -0.116814E-05 -0.196882E-03 + Hartree pot. SCF incomplete : 0.814353E-06 0.107703E-06 -0.935646E-06 + Pulay + GGA : 0.316108E-01 -0.182660E-01 0.725233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.248944E-03 -0.172502E-03 -0.243700E-01 + atom # 146 + Hellmann-Feynman : 0.649564E-01 -0.374312E-01 0.562677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103757E-04 0.601037E-05 0.101889E-03 + Hartree pot. SCF incomplete : 0.793184E-06 -0.185867E-05 -0.248491E-05 + Pulay + GGA : -0.652880E-01 0.376261E-01 -0.564156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.341237E-03 0.198994E-03 -0.137932E-02 + atom # 147 + Hellmann-Feynman : 0.527908E-02 0.847057E-02 0.456832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617976E-05 0.508024E-05 0.214344E-03 + Hartree pot. SCF incomplete : -0.617441E-06 0.526738E-06 0.110016E-06 + Pulay + GGA : -0.518909E-02 -0.846599E-02 -0.458087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.955464E-04 0.101910E-04 -0.104109E-02 + atom # 148 + Hellmann-Feynman : -0.109353E+00 0.631843E-01 -0.433817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481653E-05 -0.279428E-05 -0.958582E-04 + Hartree pot. SCF incomplete : -0.736837E-06 -0.690386E-06 0.434467E-06 + Pulay + GGA : 0.109115E+00 -0.630448E-01 0.431953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.233303E-03 0.135980E-03 -0.195928E-02 + atom # 149 + Hellmann-Feynman : -0.100465E+00 0.580102E-01 0.710063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.401558E-04 0.232096E-04 0.303335E-03 + Hartree pot. SCF incomplete : -0.402102E-06 -0.226132E-06 -0.671917E-06 + Pulay + GGA : 0.998331E-01 -0.576528E-01 -0.711990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.672868E-03 0.380422E-03 -0.162445E-02 + atom # 150 + Hellmann-Feynman : 0.904255E-02 -0.908745E-01 -0.525812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118040E-04 -0.339094E-05 -0.245649E-03 + Hartree pot. SCF incomplete : 0.393178E-05 0.398690E-05 0.145206E-06 + Pulay + GGA : -0.924786E-02 0.910466E-01 0.523850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.189577E-03 0.172635E-03 -0.220709E-02 + atom # 151 + Hellmann-Feynman : -0.160140E+00 0.925853E-01 0.167731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166797E-04 0.939890E-05 -0.151275E-03 + Hartree pot. SCF incomplete : 0.331308E-06 -0.102967E-05 0.148540E-05 + Pulay + GGA : 0.159734E+00 -0.923580E-01 -0.168459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.422279E-03 0.235665E-03 -0.877373E-03 + atom # 152 + Hellmann-Feynman : -0.333123E-01 0.190426E-01 -0.141485E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274711E-04 0.216609E-04 0.667556E-02 + Hartree pot. SCF incomplete : -0.601605E-06 0.777872E-06 -0.402534E-06 + Pulay + GGA : 0.336949E-01 -0.192759E-01 0.142286E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.409446E-03 -0.210862E-03 0.868216E-01 + atom # 153 + Hellmann-Feynman : -0.635475E-01 0.823353E-01 0.243503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515103E-04 0.787009E-04 0.205558E-02 + Hartree pot. SCF incomplete : -0.607455E-06 0.523512E-06 0.464226E-05 + Pulay + GGA : 0.634878E-01 -0.822123E-01 -0.250033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.111845E-03 0.202166E-03 -0.446902E-02 + atom # 154 + Hellmann-Feynman : -0.522287E-01 0.300192E-01 -0.187046E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405491E-05 0.143592E-04 -0.640782E-02 + Hartree pot. SCF incomplete : 0.573139E-06 -0.222953E-07 0.264727E-05 + Pulay + GGA : 0.521206E-01 -0.299475E-01 0.193264E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.103469E-03 0.860465E-04 0.557825E-01 + atom # 155 + Hellmann-Feynman : 0.149616E+00 0.352600E-01 0.198028E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287205E-03 -0.722320E-04 0.488250E-02 + Hartree pot. SCF incomplete : 0.473903E-06 -0.747991E-07 -0.124381E-05 + Pulay + GGA : -0.143084E+00 -0.340918E-01 -0.198934E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.624590E-02 0.109596E-02 -0.418038E-02 + atom # 156 + Hellmann-Feynman : 0.133149E+00 -0.498166E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641020E-03 0.272727E-03 -0.197306E-02 + Hartree pot. SCF incomplete : 0.302003E-06 -0.852668E-06 -0.115898E-05 + Pulay + GGA : -0.127736E+00 0.486876E-01 -0.144443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477245E-02 -0.857120E-03 -0.672248E-01 + atom # 157 + Hellmann-Feynman : 0.133081E-01 0.735855E-01 -0.712705E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114088E-04 -0.234292E-04 -0.711040E-05 + Hartree pot. SCF incomplete : 0.221730E-06 0.309756E-06 -0.482143E-06 + Pulay + GGA : -0.133539E-01 -0.734707E-01 0.705615E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.342417E-04 0.916219E-04 -0.716526E-03 + atom # 158 + Hellmann-Feynman : 0.119739E+00 -0.691980E-01 -0.210843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127644E-05 -0.737023E-06 -0.147646E-02 + Hartree pot. SCF incomplete : -0.670001E-06 0.209693E-07 0.373126E-05 + Pulay + GGA : -0.116059E+00 0.670304E-01 0.179608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.367998E-02 -0.216837E-02 -0.327078E-01 + atom # 159 + Hellmann-Feynman : 0.682621E-01 -0.306931E-01 -0.691621E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223108E-05 0.126209E-05 -0.190267E-03 + Hartree pot. SCF incomplete : 0.539259E-06 0.268577E-06 -0.120552E-05 + Pulay + GGA : -0.672761E-01 0.288720E-01 0.665580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.984364E-03 -0.181958E-02 -0.262325E-01 + atom # 160 + Hellmann-Feynman : -0.294534E-01 0.887998E-01 0.495050E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.571756E-05 -0.303815E-05 0.114334E-03 + Hartree pot. SCF incomplete : -0.139558E-05 0.168159E-05 -0.274095E-05 + Pulay + GGA : 0.291284E-01 -0.886451E-01 -0.496444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.332151E-03 0.153344E-03 -0.128299E-02 + atom # 161 + Hellmann-Feynman : -0.367956E-02 0.209294E-02 0.448792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308789E-05 0.228054E-05 0.207134E-03 + Hartree pot. SCF incomplete : 0.144706E-05 0.962178E-06 0.221028E-05 + Pulay + GGA : 0.361565E-02 -0.205709E-02 -0.450065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.655462E-04 0.390899E-04 -0.106324E-02 + atom # 162 + Hellmann-Feynman : 0.581504E-01 0.246641E-01 -0.456997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365911E-05 0.367738E-05 -0.109945E-03 + Hartree pot. SCF incomplete : 0.137654E-05 0.883801E-06 0.290191E-05 + Pulay + GGA : -0.582198E-01 -0.246043E-01 0.454701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.717294E-04 0.642976E-04 -0.240264E-02 + atom # 163 + Hellmann-Feynman : -0.337089E-01 -0.898054E-01 0.796476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225004E-04 0.123723E-04 0.335262E-03 + Hartree pot. SCF incomplete : -0.669421E-06 -0.138815E-06 -0.373797E-06 + Pulay + GGA : 0.332324E-01 0.901749E-01 -0.797435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : -0.499651E-03 0.381782E-03 -0.624308E-03 + atom # 164 + Hellmann-Feynman : 0.161758E-01 -0.931640E-02 -0.487782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148594E-04 0.854007E-05 -0.233605E-03 + Hartree pot. SCF incomplete : -0.106477E-05 -0.759789E-06 -0.910113E-06 + Pulay + GGA : -0.169399E-01 0.974072E-02 0.486351E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.779984E-03 0.432101E-03 -0.166517E-02 + atom # 165 + Hellmann-Feynman : 0.911512E-01 0.648620E-01 0.128111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128461E-04 0.165853E-04 -0.140470E-03 + Hartree pot. SCF incomplete : -0.948799E-05 -0.565370E-05 0.104492E-04 + Pulay + GGA : -0.918647E-01 -0.643763E-01 -0.129617E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : -0.710173E-03 0.496605E-03 -0.163643E-02 + atom # 166 + Hellmann-Feynman : -0.443872E+00 0.198572E-01 -0.145445E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150302E-02 -0.136731E-02 0.469379E-02 + Hartree pot. SCF incomplete : -0.851996E-07 0.683730E-06 0.174176E-06 + Pulay + GGA : 0.455618E+00 -0.195574E-01 0.146212E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.102432E-01 -0.106690E-02 0.813917E-01 + atom # 167 + Hellmann-Feynman : -0.969139E-01 0.558397E-01 0.355315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.955022E-04 0.551426E-04 0.204139E-02 + Hartree pot. SCF incomplete : 0.126907E-05 0.580486E-06 0.135857E-05 + Pulay + GGA : 0.979298E-01 -0.564180E-01 -0.361927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.921720E-03 -0.522637E-03 -0.456893E-02 + atom # 168 + Hellmann-Feynman : -0.951216E-01 0.233452E-01 -0.211328E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381600E-03 -0.126864E-02 -0.694643E-02 + Hartree pot. SCF incomplete : 0.515566E-06 0.481517E-06 0.239176E-05 + Pulay + GGA : 0.959090E-01 -0.219153E-01 0.217609E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.116942E-02 0.161725E-03 0.558622E-01 + atom # 169 + Hellmann-Feynman : 0.832550E-01 -0.250732E-01 0.190822E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287409E-03 -0.267207E-03 0.523566E-02 + Hartree pot. SCF incomplete : 0.848457E-07 0.124382E-06 -0.536805E-06 + Pulay + GGA : -0.794112E-01 0.249328E-01 -0.191852E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.355646E-02 -0.407419E-03 -0.506017E-02 + atom # 170 + Hellmann-Feynman : 0.163135E+00 0.620631E-02 0.142296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351186E-03 -0.738240E-04 -0.269597E-02 + Hartree pot. SCF incomplete : 0.509672E-06 -0.101823E-06 0.805787E-06 + Pulay + GGA : -0.157706E+00 -0.541243E-02 -0.143005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.507744E-02 0.719956E-03 -0.736391E-01 + atom # 171 + Hellmann-Feynman : 0.332318E-02 -0.670667E-01 -0.168152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594597E-06 0.145136E-04 -0.314818E-05 + Hartree pot. SCF incomplete : 0.293933E-06 0.339298E-06 -0.826366E-06 + Pulay + GGA : -0.331947E-02 0.669942E-01 0.167174E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.340598E-05 -0.576638E-04 -0.981546E-03 + atom # 172 + Hellmann-Feynman : 0.571106E-01 0.288698E-02 -0.207447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259445E-04 0.175409E-04 -0.145729E-02 + Hartree pot. SCF incomplete : -0.493098E-06 0.105488E-06 0.376131E-05 + Pulay + GGA : -0.553194E-01 -0.216291E-02 0.177735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.181669E-02 0.741718E-03 -0.311655E-01 + atom # 173 + Hellmann-Feynman : 0.387608E-03 -0.300393E-01 -0.659781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365942E-05 -0.362957E-05 -0.208809E-03 + Hartree pot. SCF incomplete : 0.118953E-06 0.270091E-06 -0.587641E-06 + Pulay + GGA : -0.367143E-03 0.291235E-01 0.638390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : 0.242427E-04 -0.919114E-03 -0.215999E-01 + atom # 174 + Hellmann-Feynman : 0.586817E-02 -0.551895E-01 0.427027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.595750E-05 0.717180E-05 0.113964E-03 + Hartree pot. SCF incomplete : -0.901844E-05 0.388773E-05 -0.103228E-04 + Pulay + GGA : -0.603890E-02 0.550953E-01 -0.429302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.185708E-03 -0.831315E-04 -0.217152E-02 + atom # 175 + Hellmann-Feynman : -0.134664E-01 -0.582307E-02 0.444924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140171E-04 0.102976E-04 0.176461E-03 + Hartree pot. SCF incomplete : 0.132440E-05 -0.367989E-06 -0.780636E-06 + Pulay + GGA : 0.134331E-01 0.598700E-02 -0.446256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.459325E-04 0.173857E-03 -0.115654E-02 + atom # 176 + Hellmann-Feynman : -0.621432E-01 -0.325942E-01 -0.414983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293391E-05 -0.206055E-05 -0.116930E-03 + Hartree pot. SCF incomplete : -0.896949E-06 0.156768E-05 -0.270940E-06 + Pulay + GGA : 0.620104E-01 0.324957E-01 0.412734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.136700E-03 -0.989233E-04 -0.236620E-02 + atom # 177 + Hellmann-Feynman : -0.747480E-01 -0.123740E-01 0.768268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129345E-04 -0.131719E-04 0.240775E-03 + Hartree pot. SCF incomplete : 0.229013E-05 -0.122903E-05 -0.663613E-05 + Pulay + GGA : 0.749958E-01 0.125173E-01 -0.771144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.263075E-03 0.128892E-03 -0.264157E-02 + atom # 178 + Hellmann-Feynman : 0.552813E-01 -0.178996E-01 -0.482692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.848007E-05 0.197391E-05 -0.220792E-03 + Hartree pot. SCF incomplete : 0.249532E-04 0.136369E-05 0.939980E-06 + Pulay + GGA : -0.555500E-01 0.181326E-01 0.480418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : -0.252247E-03 0.236342E-03 -0.249346E-02 + atom # 179 + Hellmann-Feynman : -0.286183E-01 -0.180400E-01 0.193572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.524578E-05 -0.187682E-04 -0.170338E-03 + Hartree pot. SCF incomplete : 0.120675E-04 -0.597935E-05 -0.187187E-04 + Pulay + GGA : 0.285328E-01 0.179756E-01 -0.196263E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.682687E-04 -0.890984E-04 -0.287973E-02 + atom # 180 + Hellmann-Feynman : -0.118306E+00 -0.547766E-01 -0.142425E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356501E-04 -0.150185E-02 0.908370E-02 + Hartree pot. SCF incomplete : -0.963238E-06 0.820258E-07 -0.137487E-05 + Pulay + GGA : 0.119828E+00 0.573501E-01 0.143192E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.148469E-02 0.107174E-02 0.857764E-01 + atom # 181 + Hellmann-Feynman : -0.204216E+00 0.909927E-02 0.270528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417803E-05 0.251699E-04 0.185397E-02 + Hartree pot. SCF incomplete : 0.182252E-05 -0.102373E-05 0.400843E-05 + Pulay + GGA : 0.203947E+00 -0.862842E-02 -0.276218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.270884E-03 0.494991E-03 -0.383192E-02 + atom # 182 + Hellmann-Feynman : 0.148230E-01 -0.140440E-01 -0.189936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.861949E-04 -0.820889E-03 -0.656723E-02 + Hartree pot. SCF incomplete : 0.350709E-06 0.325082E-06 0.242678E-05 + Pulay + GGA : -0.143262E-01 0.149680E-01 0.196073E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.411039E-03 0.103453E-03 0.548031E-01 + atom # 183 + Hellmann-Feynman : 0.198036E-01 0.848549E-01 0.190823E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359001E-03 -0.143470E-03 0.523544E-02 + Hartree pot. SCF incomplete : 0.163018E-06 0.451278E-08 -0.541906E-06 + Pulay + GGA : -0.180008E-01 -0.814584E-01 -0.191853E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.144393E-02 0.325306E-02 -0.506110E-02 + atom # 184 + Hellmann-Feynman : 0.857802E-01 0.496204E-01 0.144599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431273E-03 -0.289616E-03 -0.226421E-02 + Hartree pot. SCF incomplete : 0.609680E-06 0.355860E-06 0.345587E-06 + Pulay + GGA : -0.817136E-01 -0.472705E-01 -0.145206E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.363587E-02 0.206070E-02 -0.629447E-01 + atom # 185 + Hellmann-Feynman : -0.564398E-01 0.363948E-01 -0.168218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118941E-04 -0.697690E-05 -0.313166E-05 + Hartree pot. SCF incomplete : 0.417746E-06 0.888744E-07 -0.854331E-06 + Pulay + GGA : 0.563768E-01 -0.363528E-01 0.167241E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.506649E-04 0.350233E-04 -0.981116E-03 + atom # 186 + Hellmann-Feynman : 0.121718E-01 0.698766E-02 -0.160731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279687E-04 0.160648E-04 -0.145993E-02 + Hartree pot. SCF incomplete : -0.229137E-06 -0.127761E-06 0.294043E-05 + Pulay + GGA : -0.116492E-01 -0.672953E-02 0.133822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.550299E-03 0.274067E-03 -0.283659E-01 + atom # 187 + Hellmann-Feynman : -0.292968E-01 -0.169595E-01 -0.663541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839625E-05 -0.460029E-05 -0.215236E-03 + Hartree pot. SCF incomplete : 0.371628E-06 0.224149E-06 -0.308124E-06 + Pulay + GGA : 0.288300E-01 0.166582E-01 0.638761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.474771E-03 -0.305758E-03 -0.249958E-01 + atom # 188 + Hellmann-Feynman : -0.448544E-01 0.327011E-01 0.427024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369219E-05 -0.971641E-05 0.114243E-03 + Hartree pot. SCF incomplete : -0.126717E-05 -0.975366E-05 -0.103367E-04 + Pulay + GGA : 0.446793E-01 -0.327846E-01 -0.429296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.172737E-03 -0.103048E-03 -0.216889E-02 + atom # 189 + Hellmann-Feynman : -0.309198E-01 -0.178872E-01 0.505296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123693E-04 -0.722782E-05 0.198830E-03 + Hartree pot. SCF incomplete : 0.134057E-05 0.774397E-06 0.187595E-05 + Pulay + GGA : 0.309481E-01 0.179077E-01 -0.506667E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.172769E-04 0.140449E-04 -0.117054E-02 + atom # 190 + Hellmann-Feynman : 0.861530E-02 0.491921E-02 -0.390668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152247E-04 -0.943309E-05 -0.107027E-03 + Hartree pot. SCF incomplete : 0.386006E-06 0.202844E-06 -0.299653E-05 + Pulay + GGA : -0.866024E-02 -0.493901E-02 0.388171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.597817E-04 -0.290342E-04 -0.260674E-02 + atom # 191 + Hellmann-Feynman : -0.481226E-01 -0.585487E-01 0.768283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.578915E-05 0.182498E-04 0.241496E-03 + Hartree pot. SCF incomplete : 0.101493E-06 0.255697E-05 -0.658913E-05 + Pulay + GGA : 0.483551E-01 0.587038E-01 -0.771165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.226871E-03 0.175973E-03 -0.264753E-02 + atom # 192 + Hellmann-Feynman : 0.125420E-01 0.720282E-02 -0.498809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137622E-04 0.643630E-05 -0.218765E-03 + Hartree pot. SCF incomplete : -0.129701E-05 -0.872651E-06 0.279709E-06 + Pulay + GGA : -0.127213E-01 -0.728459E-02 0.496327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : -0.166884E-03 -0.762087E-04 -0.270020E-02 + atom # 193 + Hellmann-Feynman : -0.355954E-01 -0.205357E-01 0.112372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485761E-05 -0.370706E-05 -0.206614E-03 + Hartree pot. SCF incomplete : -0.117872E-06 -0.120323E-06 0.301310E-05 + Pulay + GGA : 0.355243E-01 0.205090E-01 -0.115365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.760688E-04 -0.305443E-04 -0.319704E-02 + atom # 194 + Hellmann-Feynman : -0.106628E+00 -0.752812E-01 -0.142422E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135474E-02 0.781483E-03 0.908095E-02 + Hartree pot. SCF incomplete : -0.384075E-06 -0.863392E-06 -0.136843E-05 + Pulay + GGA : 0.109603E+00 0.754046E-01 0.143189E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.162017E-02 0.903970E-03 0.857426E-01 + atom # 195 + Hellmann-Feynman : -0.157219E+00 -0.909125E-01 0.218611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231982E-03 0.134470E-03 0.174546E-02 + Hartree pot. SCF incomplete : 0.174796E-05 0.103208E-05 0.158506E-06 + Pulay + GGA : 0.157579E+00 0.911167E-01 -0.224142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.593339E-03 0.339675E-03 -0.378608E-02 + atom # 196 + Hellmann-Feynman : -0.398553E-01 -0.233958E-01 -0.184373E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110250E-02 -0.614443E-03 -0.742181E-02 + Hartree pot. SCF incomplete : -0.586540E-07 -0.522249E-07 0.476737E-05 + Pulay + GGA : 0.413114E-01 0.241916E-01 0.190646E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.353573E-03 0.181325E-03 0.553143E-01 + atom # 197 + Hellmann-Feynman : -0.597298E-02 0.196184E-01 0.192338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214491E-03 -0.468301E-04 0.532574E-02 + Hartree pot. SCF incomplete : -0.953445E-07 -0.569917E-07 -0.301665E-06 + Pulay + GGA : 0.621739E-02 -0.194030E-01 -0.193182E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.298199E-04 0.168526E-03 -0.311658E-02 + atom # 198 + Hellmann-Feynman : 0.868546E-01 0.138367E+00 0.142294E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204048E-03 -0.328770E-03 -0.269612E-02 + Hartree pot. SCF incomplete : 0.133697E-06 0.497487E-06 0.794637E-06 + Pulay + GGA : -0.834552E-01 -0.134060E+00 -0.143003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.319543E-02 0.397875E-02 -0.736468E-01 + atom # 199 + Hellmann-Feynman : -0.654823E-01 -0.199130E-01 -0.114554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103858E-04 0.770346E-05 0.139006E-04 + Hartree pot. SCF incomplete : 0.256170E-06 -0.326419E-07 0.137774E-06 + Pulay + GGA : 0.654086E-01 0.198447E-01 0.113905E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.838569E-04 -0.606683E-04 -0.634694E-03 + atom # 200 + Hellmann-Feynman : 0.310218E-01 0.480865E-01 -0.207353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281594E-04 0.135577E-04 -0.145728E-02 + Hartree pot. SCF incomplete : -0.168892E-06 -0.490605E-06 0.375894E-05 + Pulay + GGA : -0.294644E-01 -0.469590E-01 0.177643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.158537E-02 0.114054E-02 -0.311633E-01 + atom # 201 + Hellmann-Feynman : -0.257811E-01 0.153140E-01 -0.659744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135144E-05 0.532862E-05 -0.208606E-03 + Hartree pot. SCF incomplete : 0.264480E-06 -0.371210E-07 -0.591243E-06 + Pulay + GGA : 0.250246E-01 -0.148854E-01 0.638354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.757605E-03 0.433884E-03 -0.215999E-01 + atom # 202 + Hellmann-Feynman : -0.334859E-01 0.146013E-01 0.531288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285312E-05 0.189216E-04 0.858026E-04 + Hartree pot. SCF incomplete : 0.128781E-04 0.732667E-05 0.189534E-04 + Pulay + GGA : 0.332877E-01 -0.147244E-01 -0.533205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.182457E-03 -0.968692E-04 -0.181205E-02 + atom # 203 + Hellmann-Feynman : -0.117851E-01 -0.873217E-02 0.444919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163869E-05 -0.168550E-04 0.176277E-03 + Hartree pot. SCF incomplete : 0.345335E-06 0.133236E-05 -0.807727E-06 + Pulay + GGA : 0.119084E-01 0.862722E-02 -0.446252E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.125331E-03 -0.120477E-03 -0.115777E-02 + atom # 204 + Hellmann-Feynman : -0.592861E-01 -0.374460E-01 -0.414938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287194E-05 -0.218886E-05 -0.116660E-03 + Hartree pot. SCF incomplete : 0.993290E-06 -0.147205E-05 -0.342016E-06 + Pulay + GGA : 0.591302E-01 0.373930E-01 0.412689E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.157744E-03 -0.567208E-04 -0.236623E-02 + atom # 205 + Hellmann-Feynman : -0.700678E-01 -0.109770E+00 0.608225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594830E-05 -0.947971E-05 0.265846E-03 + Hartree pot. SCF incomplete : 0.332406E-06 0.147301E-06 -0.168843E-05 + Pulay + GGA : 0.696130E-01 0.109279E+00 -0.610928E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.460456E-03 -0.500491E-03 -0.243946E-02 + atom # 206 + Hellmann-Feynman : 0.120899E-01 0.567826E-01 -0.482729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129020E-05 -0.989382E-05 -0.220381E-03 + Hartree pot. SCF incomplete : 0.139212E-04 0.208964E-04 0.983162E-06 + Pulay + GGA : -0.120360E-01 -0.571050E-01 0.480470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.665360E-04 -0.311458E-03 -0.247834E-02 + atom # 207 + Hellmann-Feynman : -0.300368E-01 -0.156238E-01 0.193581E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134620E-04 0.122291E-04 -0.169306E-03 + Hartree pot. SCF incomplete : 0.988945E-06 0.132663E-04 -0.188863E-04 + Pulay + GGA : 0.299053E-01 0.156196E-01 -0.196291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.144015E-03 0.213721E-04 -0.289855E-02 + atom # 208 + Hellmann-Feynman : -0.187049E-01 -0.113082E+00 -0.142150E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113750E-03 0.759244E-04 0.637228E-02 + Hartree pot. SCF incomplete : 0.561397E-06 -0.177139E-06 -0.137700E-05 + Pulay + GGA : 0.193991E-01 0.113078E+00 0.142951E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.808494E-03 0.723215E-04 0.864865E-01 + atom # 209 + Hellmann-Feynman : -0.942199E-01 -0.181400E+00 0.270315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173935E-04 -0.158294E-04 0.185297E-02 + Hartree pot. SCF incomplete : 0.634145E-07 0.207131E-05 0.401187E-05 + Pulay + GGA : 0.944953E-01 0.180973E+00 -0.276009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.292819E-03 -0.440659E-03 -0.383727E-02 + atom # 210 + Hellmann-Feynman : -0.463058E-02 0.195515E-01 -0.189920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.772744E-03 0.357811E-03 -0.657278E-02 + Hartree pot. SCF incomplete : 0.440822E-06 0.159318E-06 0.240599E-05 + Pulay + GGA : 0.572404E-02 -0.196468E-01 0.196060E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.321162E-03 0.262645E-03 0.548354E-01 + atom # 211 + Hellmann-Feynman : -0.226878E-01 0.132780E-01 0.193307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.557552E-05 -0.156358E-04 0.553530E-02 + Hartree pot. SCF incomplete : -0.372919E-06 0.194198E-06 0.161090E-06 + Pulay + GGA : 0.217764E-01 -0.127540E-01 -0.193982E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.917333E-03 0.508550E-03 -0.120747E-02 + atom # 212 + Hellmann-Feynman : -0.520479E-01 0.301563E-01 0.142794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203863E-03 -0.158486E-03 -0.299044E-02 + Hartree pot. SCF incomplete : -0.223330E-06 -0.174743E-06 0.144366E-05 + Pulay + GGA : 0.503178E-01 -0.291576E-01 -0.143468E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.152638E-02 0.840015E-03 -0.703752E-01 + atom # 213 + Hellmann-Feynman : 0.179145E+00 -0.103457E+00 -0.119997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263729E-04 -0.144391E-04 0.150033E-04 + Hartree pot. SCF incomplete : -0.332821E-06 0.373242E-06 -0.218367E-05 + Pulay + GGA : -0.178965E+00 0.103353E+00 0.119220E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.205497E-03 -0.118448E-03 -0.763912E-03 + atom # 214 + Hellmann-Feynman : -0.469208E-01 0.578003E-01 -0.157212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433305E-05 0.622048E-05 -0.147193E-02 + Hartree pot. SCF incomplete : -0.248568E-06 -0.358591E-06 0.387156E-05 + Pulay + GGA : 0.446736E-01 -0.563574E-01 0.130823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.224314E-02 0.144873E-02 -0.278576E-01 + atom # 215 + Hellmann-Feynman : -0.155184E-01 0.894337E-02 -0.782318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503627E-05 -0.250633E-05 -0.171289E-03 + Hartree pot. SCF incomplete : -0.460144E-07 0.289597E-06 -0.594804E-07 + Pulay + GGA : 0.143398E-01 -0.829234E-02 0.755026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.117361E-02 0.648813E-03 -0.274632E-01 + atom # 216 + Hellmann-Feynman : 0.812021E-01 -0.468580E-01 0.517452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.852756E-05 -0.404427E-05 0.121333E-03 + Hartree pot. SCF incomplete : -0.894931E-05 0.373871E-05 -0.103199E-04 + Pulay + GGA : -0.810223E-01 0.467602E-01 -0.518987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.179440E-03 -0.981072E-04 -0.142349E-02 + atom # 217 + Hellmann-Feynman : -0.988916E-02 0.359232E-03 0.456824E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694639E-05 0.386790E-05 0.214472E-03 + Hartree pot. SCF incomplete : 0.147261E-05 -0.815900E-06 -0.460154E-06 + Pulay + GGA : 0.983941E-02 -0.280850E-03 -0.458078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.552209E-04 0.814347E-04 -0.104023E-02 + atom # 218 + Hellmann-Feynman : -0.101586E+00 0.586875E-01 -0.465944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881064E-05 -0.459636E-05 -0.104925E-03 + Hartree pot. SCF incomplete : -0.974058E-06 0.181017E-05 0.400306E-06 + Pulay + GGA : 0.101475E+00 -0.586196E-01 0.463622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.103680E-03 0.651350E-04 -0.242653E-02 + atom # 219 + Hellmann-Feynman : 0.181083E-01 -0.105008E-01 0.669950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207136E-04 -0.105396E-04 0.313688E-03 + Hartree pot. SCF incomplete : 0.228122E-05 -0.114903E-05 -0.660890E-05 + Pulay + GGA : -0.180432E-01 0.104815E-01 -0.671060E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.880972E-04 -0.309475E-04 -0.802581E-03 + atom # 220 + Hellmann-Feynman : 0.741819E-01 0.533597E-01 -0.525766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.313626E-05 0.122226E-04 -0.244661E-03 + Hartree pot. SCF incomplete : 0.248784E-04 0.123085E-05 0.679967E-06 + Pulay + GGA : -0.742625E-01 -0.535898E-01 0.523802E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : -0.587707E-04 -0.216694E-03 -0.220814E-02 + atom # 221 + Hellmann-Feynman : -0.318482E-01 0.184401E-01 0.156353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283678E-05 -0.294711E-05 -0.145900E-03 + Hartree pot. SCF incomplete : 0.119368E-04 -0.594601E-05 -0.190030E-04 + Pulay + GGA : 0.315837E-01 -0.182575E-01 -0.158283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.249782E-03 0.173677E-03 -0.209494E-02 + atom # 222 + Hellmann-Feynman : 0.137703E-01 -0.815479E-02 -0.143643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102713E-03 0.994575E-04 0.544470E-02 + Hartree pot. SCF incomplete : 0.168559E-06 0.359006E-06 -0.138068E-05 + Pulay + GGA : -0.136061E-01 0.803434E-02 0.144454E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.616397E-04 -0.206347E-04 0.865492E-01 + atom # 223 + Hellmann-Feynman : -0.395772E-01 -0.962546E-01 0.243392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.421206E-04 -0.822335E-04 0.205635E-02 + Hartree pot. SCF incomplete : 0.155871E-05 -0.569337E-06 0.500832E-05 + Pulay + GGA : 0.395099E-01 0.961868E-01 -0.249912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.107904E-03 -0.150597E-03 -0.445864E-02 + atom # 224 + Hellmann-Feynman : 0.390791E-01 -0.227051E-01 -0.176313E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502539E-03 0.301476E-03 -0.657790E-02 + Hartree pot. SCF incomplete : 0.560599E-06 0.427451E-06 0.204504E-05 + Pulay + GGA : -0.384907E-01 0.223777E-01 0.182508E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.863631E-04 -0.255568E-04 0.553691E-01 + atom # 225 + Hellmann-Feynman : 0.213828E-04 -0.260466E-01 0.193310E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.412475E-08 -0.252110E-04 0.553553E-02 + Hartree pot. SCF incomplete : -0.141987E-07 -0.418600E-06 0.173314E-06 + Pulay + GGA : -0.202280E-04 0.249906E-01 -0.193984E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.114477E-05 -0.108171E-02 -0.120490E-02 + atom # 226 + Hellmann-Feynman : -0.200633E+00 -0.115790E+00 0.142010E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159602E-03 0.509939E-04 -0.345450E-02 + Hartree pot. SCF incomplete : -0.562338E-06 -0.323567E-06 0.192497E-05 + Pulay + GGA : 0.194349E+00 0.112154E+00 -0.142705E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.612475E-02 -0.358569E-02 -0.730162E-01 + atom # 227 + Hellmann-Feynman : -0.263162E-04 0.206893E+00 -0.120008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256266E-08 0.310498E-04 0.152597E-04 + Hartree pot. SCF incomplete : 0.143826E-06 -0.497864E-06 -0.221044E-05 + Pulay + GGA : 0.259115E-04 -0.206685E+00 0.119231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.258235E-06 0.238434E-03 -0.763370E-03 + atom # 228 + Hellmann-Feynman : 0.152973E-04 -0.120890E-04 -0.309366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419047E-09 0.318931E-07 -0.144310E-02 + Hartree pot. SCF incomplete : -0.470400E-06 -0.268910E-06 0.445604E-05 + Pulay + GGA : -0.139667E-04 -0.314984E-04 0.278637E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.859821E-06 -0.438244E-04 -0.321677E-01 + atom # 229 + Hellmann-Feynman : 0.313863E-01 0.180950E-01 -0.749406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275685E-05 -0.117319E-05 -0.196889E-03 + Hartree pot. SCF incomplete : -0.179263E-06 -0.132981E-06 -0.479359E-07 + Pulay + GGA : -0.316297E-01 -0.182664E-01 0.725234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.246328E-03 -0.172691E-03 -0.243685E-01 + atom # 230 + Hellmann-Feynman : 0.189201E-05 0.937368E-01 0.517526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.877249E-08 0.918174E-05 0.120599E-03 + Hartree pot. SCF incomplete : -0.135767E-05 -0.953347E-05 -0.102766E-04 + Pulay + GGA : -0.176381E-05 -0.935260E-01 -0.519066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.123825E-05 0.210412E-03 -0.142951E-02 + atom # 231 + Hellmann-Feynman : -0.233694E-05 -0.235417E-05 0.493691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680208E-08 0.623886E-06 0.233376E-03 + Hartree pot. SCF incomplete : 0.126223E-05 0.728518E-06 0.243512E-05 + Pulay + GGA : 0.106197E-05 0.228751E-05 -0.494794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.195348E-07 0.128574E-05 -0.867696E-03 + atom # 232 + Hellmann-Feynman : 0.109348E+00 0.631717E-01 -0.433814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481727E-05 -0.280803E-05 -0.958545E-04 + Hartree pot. SCF incomplete : 0.717847E-06 0.408360E-06 -0.190876E-05 + Pulay + GGA : -0.109111E+00 -0.630328E-01 0.431952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.232549E-03 0.136444E-03 -0.196008E-02 + atom # 233 + Hellmann-Feynman : -0.121534E-04 0.209384E-01 0.670015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354299E-07 0.262273E-04 0.313511E-03 + Hartree pot. SCF incomplete : 0.170446E-06 0.248094E-05 -0.659815E-05 + Pulay + GGA : 0.129501E-04 -0.208699E-01 -0.671120E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.931723E-06 0.971301E-04 -0.797813E-03 + atom # 234 + Hellmann-Feynman : -0.597799E-05 -0.824832E-05 -0.563176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116741E-07 -0.319722E-06 -0.235817E-03 + Hartree pot. SCF incomplete : -0.102270E-05 -0.671049E-06 0.103511E-05 + Pulay + GGA : 0.554779E-05 0.132637E-04 0.561324E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.146457E-05 0.402458E-05 -0.208686E-02 + atom # 235 + Hellmann-Feynman : 0.160143E+00 0.925642E-01 0.167680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166543E-04 0.941803E-05 -0.151355E-03 + Hartree pot. SCF incomplete : 0.894102E-07 0.479218E-07 0.261025E-05 + Pulay + GGA : -0.159742E+00 -0.923405E-01 -0.168407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.418352E-03 0.233188E-03 -0.875346E-03 + atom # 236 + Hellmann-Feynman : -0.583830E-04 0.159285E-01 -0.143642E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661491E-06 -0.775905E-04 0.544785E-02 + Hartree pot. SCF incomplete : 0.435797E-06 -0.990819E-08 -0.139156E-05 + Pulay + GGA : 0.404099E-04 -0.157260E-01 0.144453E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.181987E-04 0.124889E-03 0.865618E-01 + atom # 237 + Hellmann-Feynman : 0.246388E-04 -0.425408E-04 0.213527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220006E-06 0.183591E-05 0.194748E-02 + Hartree pot. SCF incomplete : 0.143898E-05 0.859382E-06 0.123975E-05 + Pulay + GGA : -0.169468E-04 0.482062E-04 -0.219624E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.891104E-05 0.836077E-05 -0.414821E-02 + atom # 238 + Hellmann-Feynman : 0.523684E-01 0.300232E-01 -0.187045E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272825E-05 0.143796E-04 -0.640791E-02 + Hartree pot. SCF incomplete : 0.425511E-06 0.236533E-06 0.366271E-05 + Pulay + GGA : -0.521697E-01 -0.299515E-01 0.193264E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.196392E-03 0.863014E-04 0.557873E-01 + atom # 239 + Hellmann-Feynman : 0.138546E-01 -0.147349E-01 0.192335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131592E-03 -0.190394E-03 0.532588E-02 + Hartree pot. SCF incomplete : -0.106840E-06 -0.432632E-07 -0.296058E-06 + Pulay + GGA : -0.135418E-01 0.148346E-01 -0.193179E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.181104E-03 -0.907071E-04 -0.311633E-02 + atom # 240 + Hellmann-Feynman : -0.251332E-05 -0.599755E-01 0.142793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904769E-08 0.194412E-03 -0.299026E-02 + Hartree pot. SCF incomplete : -0.269461E-06 -0.120327E-06 0.145889E-05 + Pulay + GGA : 0.245139E-05 0.579752E-01 -0.143467E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.340441E-06 -0.180602E-02 -0.703783E-01 + atom # 241 + Hellmann-Feynman : -0.500116E-01 -0.467901E-01 -0.114543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646976E-06 -0.120446E-04 0.134892E-04 + Hartree pot. SCF incomplete : 0.839643E-07 0.247637E-06 0.146253E-06 + Pulay + GGA : 0.499152E-01 0.467595E-01 0.113893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.956521E-04 -0.424437E-04 -0.636732E-03 + atom # 242 + Hellmann-Feynman : 0.265417E-01 -0.695458E-01 -0.157132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.757458E-05 0.620854E-06 -0.147201E-02 + Hartree pot. SCF incomplete : -0.420745E-06 -0.289196E-07 0.384349E-05 + Pulay + GGA : -0.263813E-01 0.668149E-01 0.130745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.167581E-03 -0.273032E-02 -0.278547E-01 + atom # 243 + Hellmann-Feynman : 0.116063E-04 -0.178785E-01 -0.782302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.666615E-08 0.639645E-05 -0.171504E-03 + Hartree pot. SCF incomplete : 0.216723E-06 -0.198229E-06 -0.774247E-07 + Pulay + GGA : -0.108366E-04 0.164907E-01 0.755015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.979769E-06 -0.138166E-02 -0.274592E-01 + atom # 244 + Hellmann-Feynman : -0.415152E-02 -0.363045E-01 0.531300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175200E-04 -0.789273E-05 0.846516E-04 + Hartree pot. SCF incomplete : 0.127586E-04 0.749650E-05 0.189457E-04 + Pulay + GGA : 0.393277E-02 0.362089E-01 -0.533229E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.188464E-03 -0.959481E-04 -0.182541E-02 + atom # 245 + Hellmann-Feynman : -0.472020E-02 -0.875488E-02 0.456834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.596737E-06 -0.706049E-05 0.214057E-03 + Hartree pot. SCF incomplete : 0.164148E-07 0.163933E-05 -0.479670E-06 + Pulay + GGA : 0.476106E-02 0.867477E-02 -0.458088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.402830E-04 -0.855331E-04 -0.104098E-02 + atom # 246 + Hellmann-Feynman : 0.632481E-05 -0.117337E+00 -0.465960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177595E-08 0.967589E-05 -0.105940E-03 + Hartree pot. SCF incomplete : 0.113831E-05 -0.170626E-05 0.354818E-06 + Pulay + GGA : -0.752635E-05 0.117212E+00 0.463638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.650099E-07 -0.117450E-03 -0.242824E-02 + atom # 247 + Hellmann-Feynman : -0.130168E+00 -0.574074E-02 0.608304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116275E-04 0.164714E-05 0.265399E-03 + Hartree pot. SCF incomplete : 0.218216E-06 0.303854E-06 -0.166783E-05 + Pulay + GGA : 0.129487E+00 0.563555E-02 -0.610996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.693083E-03 -0.103242E-03 -0.242811E-02 + atom # 248 + Hellmann-Feynman : 0.832253E-01 0.376231E-01 -0.525803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.870920E-05 -0.933316E-05 -0.246184E-03 + Hartree pot. SCF incomplete : 0.137585E-04 0.208075E-04 0.736025E-06 + Pulay + GGA : -0.834825E-01 -0.375716E-01 0.523825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : -0.234684E-03 0.629424E-04 -0.222382E-02 + atom # 249 + Hellmann-Feynman : 0.651246E-06 -0.367665E-01 0.156329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213531E-08 0.358049E-05 -0.146856E-03 + Hartree pot. SCF incomplete : 0.939592E-06 0.131942E-04 -0.192220E-04 + Pulay + GGA : -0.329043E-05 0.364610E-01 -0.158266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.169746E-05 -0.288697E-03 -0.210237E-02 + atom # 250 + Hellmann-Feynman : -0.107080E+00 0.403428E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.848307E-04 0.118924E-03 0.637169E-02 + Hartree pot. SCF incomplete : 0.147584E-06 0.586120E-06 -0.135080E-05 + Pulay + GGA : 0.107390E+00 -0.396977E-01 0.142950E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : 0.395627E-03 0.764634E-03 0.865311E-01 + atom # 251 + Hellmann-Feynman : -0.103169E+00 0.138410E-01 0.243512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940321E-04 0.745708E-05 0.205559E-02 + Hartree pot. SCF incomplete : 0.316935E-06 0.161059E-05 0.504308E-05 + Pulay + GGA : 0.103044E+00 -0.138245E-01 -0.250021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.218875E-03 0.255659E-04 -0.444794E-02 + atom # 252 + Hellmann-Feynman : 0.646229E-04 0.449983E-01 -0.176326E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908517E-06 -0.562190E-03 -0.657607E-02 + Hartree pot. SCF incomplete : 0.651391E-06 0.257143E-06 0.203920E-05 + Pulay + GGA : -0.215648E-04 -0.443833E-01 0.182518E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.446180E-04 0.530652E-04 0.553440E-01 + atom # 253 + Hellmann-Feynman : 0.187746E-05 -0.625808E-01 0.201022E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.887858E-08 -0.171198E-03 0.540001E-02 + Hartree pot. SCF incomplete : -0.172360E-07 0.146260E-06 -0.896382E-06 + Pulay + GGA : -0.254327E-05 0.601588E-01 -0.201566E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.691927E-06 -0.259309E-02 -0.452201E-04 + atom # 254 + Hellmann-Feynman : -0.163106E+00 0.622597E-02 0.142296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351114E-03 -0.738501E-04 -0.269624E-02 + Hartree pot. SCF incomplete : -0.737615E-06 0.227120E-07 0.126762E-05 + Pulay + GGA : 0.157679E+00 -0.543169E-02 -0.143005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.507672E-02 0.720453E-03 -0.736391E-01 + atom # 255 + Hellmann-Feynman : -0.131286E-04 -0.619599E-01 -0.157599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284550E-08 -0.381280E-05 0.110025E-04 + Hartree pot. SCF incomplete : -0.131558E-06 0.591351E-06 -0.276337E-06 + Pulay + GGA : 0.134893E-04 0.618058E-01 0.156692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.226236E-06 -0.157298E-03 -0.896438E-03 + atom # 256 + Hellmann-Feynman : -0.439391E-06 0.376745E-01 -0.191008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.523903E-08 0.243394E-06 -0.143924E-02 + Hartree pot. SCF incomplete : -0.106968E-06 0.231212E-06 0.342595E-05 + Pulay + GGA : 0.366288E-06 -0.350431E-01 0.163899E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.174833E-06 0.263193E-02 -0.285446E-01 + atom # 257 + Hellmann-Feynman : -0.368813E-03 -0.300381E-01 -0.659797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366422E-05 -0.363127E-05 -0.208825E-03 + Hartree pot. SCF incomplete : -0.238704E-06 -0.629286E-07 -0.379013E-06 + Pulay + GGA : 0.348273E-03 0.291220E-01 0.638407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : -0.244430E-04 -0.919796E-03 -0.215992E-01 + atom # 258 + Hellmann-Feynman : 0.141503E-05 -0.640741E-01 0.407706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147176E-07 -0.158087E-04 0.546421E-04 + Hartree pot. SCF incomplete : -0.458389E-06 -0.129701E-04 0.192952E-04 + Pulay + GGA : -0.306234E-05 0.640330E-01 -0.410363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.209098E-05 -0.698529E-04 -0.258368E-02 + atom # 259 + Hellmann-Feynman : 0.105869E-04 0.294902E-01 0.453543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.704983E-08 0.720059E-05 0.205653E-03 + Hartree pot. SCF incomplete : -0.319352E-06 0.763401E-07 -0.556804E-06 + Pulay + GGA : -0.100410E-04 -0.292629E-01 -0.454759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.219485E-06 0.234612E-03 -0.101073E-02 + atom # 260 + Hellmann-Feynman : 0.621347E-01 -0.326122E-01 -0.414982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293539E-05 -0.206052E-05 -0.116943E-03 + Hartree pot. SCF incomplete : 0.481776E-07 -0.139775E-06 -0.173060E-05 + Pulay + GGA : -0.620013E-01 0.325158E-01 0.412736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.136367E-03 -0.986019E-04 -0.236470E-02 + atom # 261 + Hellmann-Feynman : 0.101277E-05 0.197793E-02 0.579831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247649E-07 -0.134494E-04 0.360271E-03 + Hartree pot. SCF incomplete : -0.134522E-05 0.143239E-05 -0.326774E-05 + Pulay + GGA : -0.231366E-06 -0.217847E-02 -0.582951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.539050E-06 -0.212558E-03 -0.276364E-02 + atom # 262 + Hellmann-Feynman : 0.169295E-04 -0.472432E-01 -0.460864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408495E-07 -0.216539E-04 -0.280985E-03 + Hartree pot. SCF incomplete : 0.252651E-07 0.664055E-07 -0.253232E-07 + Pulay + GGA : -0.200462E-04 0.472475E-01 0.457742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.305062E-05 -0.172655E-04 -0.340277E-02 + atom # 263 + Hellmann-Feynman : 0.286199E-01 -0.180383E-01 0.193591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523890E-05 -0.187353E-04 -0.170340E-03 + Hartree pot. SCF incomplete : -0.132698E-04 -0.752675E-05 -0.193711E-04 + Pulay + GGA : -0.285350E-01 0.179741E-01 -0.196278E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.663709E-04 -0.904740E-04 -0.287755E-02 + atom # 264 + Hellmann-Feynman : -0.512119E-04 -0.127253E+00 -0.142870E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151244E-06 -0.206511E-03 0.607843E-02 + Hartree pot. SCF incomplete : -0.757211E-07 0.118616E-06 -0.147827E-05 + Pulay + GGA : -0.194795E-05 0.127904E+00 0.143672E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.530843E-04 0.444418E-03 0.862128E-01 + atom # 265 + Hellmann-Feynman : 0.130365E-04 -0.278786E-01 0.185888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138774E-06 0.463181E-04 0.200548E-02 + Hartree pot. SCF incomplete : -0.183539E-07 -0.199302E-06 0.577823E-05 + Pulay + GGA : -0.772258E-05 0.273051E-01 -0.193852E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.515676E-05 -0.527470E-03 -0.595236E-02 + atom # 266 + Hellmann-Feynman : -0.146851E-01 -0.140477E-01 -0.189935E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.880529E-04 -0.820954E-03 -0.656711E-02 + Hartree pot. SCF incomplete : -0.587555E-06 -0.500627E-06 0.220668E-05 + Pulay + GGA : 0.142631E-01 0.149641E-01 0.196071E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : -0.334559E-03 0.949126E-04 0.548018E-01 + atom # 267 + Hellmann-Feynman : -0.622540E-02 -0.346814E-02 0.182163E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141598E-03 -0.100426E-03 0.545108E-02 + Hartree pot. SCF incomplete : -0.206060E-06 -0.147032E-06 -0.161272E-06 + Pulay + GGA : 0.726652E-02 0.406785E-02 -0.183109E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.899321E-03 0.499142E-03 -0.400092E-02 + atom # 268 + Hellmann-Feynman : -0.142875E-05 -0.308435E-01 0.144411E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406753E-07 -0.280049E-03 -0.299248E-02 + Hartree pot. SCF incomplete : -0.346027E-07 0.949461E-06 -0.232915E-06 + Pulay + GGA : 0.114873E-05 0.305645E-01 -0.145024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.355302E-06 -0.558109E-03 -0.642271E-01 + atom # 269 + Hellmann-Feynman : -0.156568E-02 -0.899794E-03 -0.129019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212124E-05 0.157825E-05 0.205993E-04 + Hartree pot. SCF incomplete : 0.238958E-06 0.125626E-06 -0.238229E-05 + Pulay + GGA : 0.163877E-02 0.945238E-03 0.128343E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.754439E-04 0.471479E-04 -0.657370E-03 + atom # 270 + Hellmann-Feynman : 0.453958E-01 -0.344890E-01 -0.240256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114026E-04 -0.159297E-04 -0.144395E-02 + Hartree pot. SCF incomplete : -0.551273E-06 -0.312727E-06 0.438695E-05 + Pulay + GGA : -0.429631E-01 0.332385E-01 0.210565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.242070E-02 -0.126670E-02 -0.311300E-01 + atom # 271 + Hellmann-Feynman : 0.221795E-05 -0.638121E-01 -0.636650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267337E-08 0.348235E-05 -0.221421E-03 + Hartree pot. SCF incomplete : -0.265810E-06 0.212056E-06 -0.308762E-06 + Pulay + GGA : -0.250046E-05 0.626947E-01 0.616175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.550995E-06 -0.111379E-02 -0.206963E-01 + atom # 272 + Hellmann-Feynman : -0.819159E-01 -0.472300E-01 0.422273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.533549E-05 -0.368283E-05 0.629696E-04 + Hartree pot. SCF incomplete : 0.448395E-06 0.266201E-06 -0.315938E-05 + Pulay + GGA : 0.817763E-01 0.471586E-01 -0.424953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.144544E-03 -0.747741E-04 -0.262060E-02 + atom # 273 + Hellmann-Feynman : 0.129705E-02 -0.423038E-01 0.462002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.938800E-05 -0.131117E-04 0.186114E-03 + Hartree pot. SCF incomplete : -0.116617E-07 -0.429781E-06 0.292020E-06 + Pulay + GGA : -0.125206E-02 0.422214E-01 -0.463342E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.355874E-04 -0.959773E-04 -0.115332E-02 + atom # 274 + Hellmann-Feynman : -0.226851E-04 -0.193667E-01 -0.385142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420292E-08 0.113252E-04 -0.123499E-03 + Hartree pot. SCF incomplete : 0.756958E-07 -0.282378E-05 0.443235E-05 + Pulay + GGA : 0.214202E-04 0.193828E-01 0.382593E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.118507E-05 0.245817E-04 -0.266842E-02 + atom # 275 + Hellmann-Feynman : 0.630544E-02 0.356917E-02 0.623970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443676E-06 0.246434E-05 0.357171E-03 + Hartree pot. SCF incomplete : -0.476385E-06 -0.237844E-06 0.163887E-06 + Pulay + GGA : -0.617046E-02 -0.349325E-02 -0.626946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.134950E-03 0.781493E-04 -0.261892E-02 + atom # 276 + Hellmann-Feynman : 0.582197E-02 -0.284422E-01 -0.418966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.774042E-05 0.101810E-04 -0.232620E-03 + Hartree pot. SCF incomplete : 0.114254E-04 -0.188597E-04 0.106979E-05 + Pulay + GGA : -0.583186E-02 0.284700E-01 0.415666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.620511E-05 0.191249E-04 -0.353121E-02 + atom # 277 + Hellmann-Feynman : -0.112584E-04 -0.287242E-01 0.121020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280968E-07 0.179059E-04 -0.140773E-03 + Hartree pot. SCF incomplete : 0.115745E-05 0.904938E-05 0.959528E-05 + Pulay + GGA : 0.738708E-05 0.286669E-01 -0.123925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.268575E-05 -0.303442E-04 -0.303581E-02 + atom # 278 + Hellmann-Feynman : -0.786943E-01 -0.455543E-01 -0.144699E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408793E-03 -0.197722E-03 0.558059E-02 + Hartree pot. SCF incomplete : -0.199353E-06 -0.114988E-06 -0.178111E-05 + Pulay + GGA : 0.794120E-01 0.460417E-01 0.145500E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : 0.308676E-03 0.289578E-03 0.856157E-01 + atom # 279 + Hellmann-Feynman : -0.587241E-01 -0.356370E-01 0.236221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.490082E-04 0.226133E-04 0.203865E-02 + Hartree pot. SCF incomplete : 0.512255E-06 -0.276292E-06 0.378106E-05 + Pulay + GGA : 0.588855E-01 0.354583E-01 -0.243648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : 0.112905E-03 -0.156342E-03 -0.538483E-02 + atom # 280 + Hellmann-Feynman : 0.507920E-04 -0.137099E-01 -0.179936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587926E-06 -0.185227E-03 -0.649127E-02 + Hartree pot. SCF incomplete : -0.347333E-06 -0.862280E-06 0.253620E-05 + Pulay + GGA : -0.191857E-04 0.136013E-01 0.186052E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.318469E-04 -0.294693E-03 0.546727E-01 + atom # 281 + Hellmann-Feynman : -0.543240E-01 0.315312E-01 0.201021E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132180E-03 0.575440E-04 0.540006E-02 + Hartree pot. SCF incomplete : 0.989282E-07 -0.796127E-07 -0.899143E-06 + Pulay + GGA : 0.522280E-01 -0.303255E-01 -0.201565E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.222803E-02 0.126313E-02 -0.487339E-04 + atom # 282 + Hellmann-Feynman : -0.267882E-01 0.155391E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207183E-03 0.784453E-04 -0.299216E-02 + Hartree pot. SCF incomplete : 0.815051E-06 -0.519664E-06 -0.230484E-06 + Pulay + GGA : 0.265448E-01 -0.154014E-01 -0.145024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.449800E-03 0.215616E-03 -0.642254E-01 + atom # 283 + Hellmann-Feynman : -0.537031E-01 0.310067E-01 -0.157609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355217E-05 0.296423E-05 0.113934E-04 + Hartree pot. SCF incomplete : 0.446330E-06 -0.383189E-06 -0.276615E-06 + Pulay + GGA : 0.535694E-01 -0.309276E-01 0.156703E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.136804E-03 0.816684E-04 -0.894856E-03 + atom # 284 + Hellmann-Feynman : -0.714835E-02 0.566198E-01 -0.240192E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194072E-04 -0.195111E-05 -0.144384E-02 + Hartree pot. SCF incomplete : -0.554129E-06 -0.330880E-06 0.440122E-05 + Pulay + GGA : 0.731850E-02 -0.539481E-01 0.210503E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.150183E-03 0.266947E-02 -0.311290E-01 + atom # 285 + Hellmann-Feynman : -0.552383E-01 0.318748E-01 -0.636620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300625E-05 -0.132930E-05 -0.221388E-03 + Hartree pot. SCF incomplete : 0.632773E-07 -0.327364E-06 -0.320772E-06 + Pulay + GGA : 0.542974E-01 -0.313617E-01 0.616146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.937842E-03 0.511401E-03 -0.206957E-01 + atom # 286 + Hellmann-Feynman : -0.555663E-01 0.321391E-01 0.407744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135390E-04 0.779348E-05 0.549633E-04 + Hartree pot. SCF incomplete : -0.116064E-04 0.625527E-05 0.191760E-04 + Pulay + GGA : 0.555238E-01 -0.320978E-01 -0.410398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.676415E-04 0.553683E-04 -0.257916E-02 + atom # 287 + Hellmann-Feynman : -0.359716E-01 0.223250E-01 0.461986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159734E-04 -0.123984E-05 0.186318E-03 + Hartree pot. SCF incomplete : -0.419380E-06 0.199524E-06 0.278860E-06 + Pulay + GGA : 0.359177E-01 -0.222365E-01 -0.463327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.702153E-04 0.875435E-04 -0.115430E-02 + atom # 288 + Hellmann-Feynman : -0.168062E-01 0.972391E-02 -0.385163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103481E-04 -0.606530E-05 -0.123489E-03 + Hartree pot. SCF incomplete : -0.246447E-05 0.157440E-05 0.446452E-05 + Pulay + GGA : 0.168151E-01 -0.971945E-02 0.382613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.168058E-04 -0.325424E-07 -0.266884E-02 + atom # 289 + Hellmann-Feynman : 0.174170E-02 -0.102721E-02 0.579840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145647E-04 0.779535E-05 0.359593E-03 + Hartree pot. SCF incomplete : 0.612821E-06 -0.186415E-05 -0.333522E-05 + Pulay + GGA : -0.193507E-02 0.117577E-02 -0.582979E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.207326E-03 0.154486E-03 -0.278230E-02 + atom # 290 + Hellmann-Feynman : -0.217417E-01 0.193448E-01 -0.418997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560561E-05 -0.136459E-04 -0.232529E-03 + Hartree pot. SCF incomplete : -0.110472E-04 0.191264E-04 0.119200E-05 + Pulay + GGA : 0.217420E-01 -0.193396E-01 0.415696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.512897E-05 0.106728E-04 -0.353260E-02 + atom # 291 + Hellmann-Feynman : -0.249199E-01 0.143100E-01 0.120994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150137E-04 -0.965665E-05 -0.140896E-03 + Hartree pot. SCF incomplete : 0.844587E-05 -0.364542E-05 0.971793E-05 + Pulay + GGA : 0.248569E-01 -0.142504E-01 -0.123915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.395480E-04 0.463013E-04 -0.305156E-02 + atom # 292 + Hellmann-Feynman : -0.110112E+00 0.635319E-01 -0.142872E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213250E-03 0.163982E-03 0.607114E-02 + Hartree pot. SCF incomplete : 0.416402E-07 -0.158018E-06 -0.151190E-05 + Pulay + GGA : 0.110598E+00 -0.638391E-01 0.143673E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.272987E-03 -0.143378E-03 0.861798E-01 + atom # 293 + Hellmann-Feynman : -0.600400E-01 -0.332575E-01 0.236204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922142E-05 -0.502152E-04 0.203795E-02 + Hartree pot. SCF incomplete : -0.215683E-07 0.551278E-06 0.369638E-05 + Pulay + GGA : 0.599604E-01 0.334972E-01 -0.243615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.888871E-04 0.190027E-03 -0.536959E-02 + atom # 294 + Hellmann-Feynman : -0.115835E-01 0.649601E-02 -0.179933E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175639E-03 0.118339E-03 -0.649098E-02 + Hartree pot. SCF incomplete : -0.896525E-06 0.148710E-06 0.251440E-05 + Pulay + GGA : 0.115325E-01 -0.647849E-02 0.186051E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.227576E-03 0.136012E-03 0.546957E-01 + atom # 295 + Hellmann-Feynman : -0.198272E-01 -0.438167E-02 0.192348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.830023E-04 0.180759E-03 0.532558E-02 + Hartree pot. SCF incomplete : -0.627289E-07 -0.183062E-06 -0.446362E-06 + Pulay + GGA : 0.197598E-01 0.405793E-02 -0.193191E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.150468E-03 -0.143160E-03 -0.310958E-02 + atom # 296 + Hellmann-Feynman : -0.762326E-01 -0.144192E+00 0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147150E-03 0.279521E-03 -0.269644E-02 + Hartree pot. SCF incomplete : -0.357116E-06 -0.634341E-06 0.126937E-05 + Pulay + GGA : 0.742060E-01 0.139092E+00 -0.143004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.187981E-02 -0.482127E-02 -0.736402E-01 + atom # 297 + Hellmann-Feynman : -0.154867E-01 0.666774E-01 -0.114498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113247E-04 0.651130E-05 0.138933E-04 + Hartree pot. SCF incomplete : -0.941217E-08 0.195272E-06 -0.602186E-07 + Pulay + GGA : 0.155107E-01 -0.665795E-01 0.113849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.126767E-04 0.104588E-03 -0.635834E-03 + atom # 298 + Hellmann-Feynman : 0.326379E-01 -0.188487E-01 -0.191003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166838E-06 -0.122864E-06 -0.143909E-02 + Hartree pot. SCF incomplete : 0.131701E-06 -0.205444E-06 0.344580E-05 + Pulay + GGA : -0.303224E-01 0.174672E-01 0.163893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.231582E-02 -0.138190E-02 -0.285452E-01 + atom # 299 + Hellmann-Feynman : -0.261506E-01 0.146817E-01 -0.659844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498161E-05 -0.666483E-06 -0.208507E-03 + Hartree pot. SCF incomplete : -0.191066E-06 -0.168477E-06 -0.367986E-06 + Pulay + GGA : 0.253740E-01 -0.142859E-01 0.638451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.781745E-03 0.394947E-03 -0.216025E-01 + atom # 300 + Hellmann-Feynman : -0.293329E-01 0.217411E-01 0.531284E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146255E-04 -0.111371E-04 0.859478E-04 + Hartree pot. SCF incomplete : -0.395320E-06 -0.130482E-04 0.188152E-04 + Pulay + GGA : 0.293558E-01 -0.214948E-01 -0.533193E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.782156E-05 0.222158E-03 -0.180452E-02 + atom # 301 + Hellmann-Feynman : 0.255887E-01 -0.147339E-01 0.453512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638675E-05 -0.286787E-05 0.205533E-03 + Hartree pot. SCF incomplete : -0.998861E-07 -0.305948E-06 -0.561085E-06 + Pulay + GGA : -0.253920E-01 0.146250E-01 -0.454729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.203026E-03 -0.112126E-03 -0.101198E-02 + atom # 302 + Hellmann-Feynman : 0.281163E-02 0.701275E-01 -0.414979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213764E-06 0.401465E-05 -0.115659E-03 + Hartree pot. SCF incomplete : -0.122187E-07 -0.831711E-07 -0.175862E-05 + Pulay + GGA : -0.283156E-02 -0.699547E-01 0.412732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.197225E-04 0.176738E-03 -0.236412E-02 + atom # 303 + Hellmann-Feynman : 0.600667E-01 0.115492E+00 0.608361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503733E-05 0.901634E-05 0.265313E-03 + Hartree pot. SCF incomplete : -0.131701E-05 0.144093E-05 -0.325747E-05 + Pulay + GGA : -0.598248E-01 -0.114812E+00 -0.611074E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.245612E-03 0.690695E-03 -0.245073E-02 + atom # 304 + Hellmann-Feynman : -0.409614E-01 0.237631E-01 -0.460897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180356E-04 0.958212E-05 -0.280599E-03 + Hartree pot. SCF incomplete : 0.359412E-07 0.869432E-07 0.998302E-07 + Pulay + GGA : 0.409590E-01 -0.237339E-01 0.457788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : -0.203350E-04 0.387865E-04 -0.339000E-02 + atom # 305 + Hellmann-Feynman : -0.143436E-02 0.338840E-01 0.193613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186996E-04 0.355423E-05 -0.169718E-03 + Hartree pot. SCF incomplete : -0.130396E-04 -0.781245E-05 -0.193056E-04 + Pulay + GGA : 0.140853E-02 -0.337109E-01 -0.196317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.575684E-04 0.168815E-03 -0.289259E-02 + atom # 306 + Hellmann-Feynman : 0.884341E-01 0.724940E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219361E-04 -0.791480E-04 0.635718E-02 + Hartree pot. SCF incomplete : 0.276072E-06 0.370489E-06 -0.156518E-05 + Pulay + GGA : -0.881014E-01 -0.731248E-01 0.142949E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.354979E-03 -0.709568E-03 0.864927E-01 + atom # 307 + Hellmann-Feynman : -0.241526E-01 0.138277E-01 0.185791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362693E-04 -0.220840E-04 0.200422E-02 + Hartree pot. SCF incomplete : -0.189620E-06 0.123269E-06 0.575901E-05 + Pulay + GGA : 0.236312E-01 -0.135009E-01 -0.193756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.485344E-03 0.304840E-03 -0.595430E-02 + atom # 308 + Hellmann-Feynman : -0.193560E-01 -0.598840E-02 -0.189928E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.678740E-03 0.511828E-03 -0.656861E-02 + Hartree pot. SCF incomplete : -0.711226E-06 -0.261705E-06 0.220033E-05 + Pulay + GGA : 0.199581E-01 0.510497E-02 0.196066E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.773335E-04 -0.371869E-03 0.548164E-01 + atom # 309 + Hellmann-Feynman : -0.167040E+00 -0.962572E-01 0.187568E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237417E-03 0.118216E-03 0.538986E-02 + Hartree pot. SCF incomplete : -0.132578E-06 -0.841619E-07 -0.395825E-06 + Pulay + GGA : 0.161313E+00 0.929495E-01 -0.188549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.548950E-02 -0.318955E-02 -0.442542E-02 + atom # 310 + Hellmann-Feynman : -0.109824E+00 -0.901510E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592229E-03 0.357137E-03 -0.197276E-02 + Hartree pot. SCF incomplete : -0.872346E-06 -0.212504E-06 -0.910234E-06 + Pulay + GGA : 0.106144E+00 0.860220E-01 -0.144443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.308955E-02 -0.377206E-02 -0.672269E-01 + atom # 311 + Hellmann-Feynman : -0.212309E-01 -0.122603E-01 -0.120067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141856E-04 0.901370E-05 0.396757E-05 + Hartree pot. SCF incomplete : 0.236058E-06 0.104822E-06 -0.243647E-05 + Pulay + GGA : 0.211090E-01 0.121904E-01 0.119268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.107493E-03 -0.608350E-04 -0.797688E-03 + atom # 312 + Hellmann-Feynman : -0.735424E-01 0.118005E-01 -0.157221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.324802E-05 -0.683406E-05 -0.147185E-02 + Hartree pot. SCF incomplete : 0.148750E-07 -0.267286E-06 0.392492E-05 + Pulay + GGA : 0.711305E-01 -0.106370E-01 0.130831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.241512E-02 0.115639E-02 -0.278577E-01 + atom # 313 + Hellmann-Feynman : -0.606341E-01 -0.437280E-01 -0.691711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189381E-05 0.202813E-05 -0.190207E-03 + Hartree pot. SCF incomplete : -0.243384E-06 0.544076E-07 -0.266603E-07 + Pulay + GGA : 0.585908E-01 0.437416E-01 0.665664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.204165E-02 0.157628E-04 -0.262374E-01 + atom # 314 + Hellmann-Feynman : -0.649809E-01 -0.374376E-01 0.562677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103588E-04 0.601327E-05 0.101869E-03 + Hartree pot. SCF incomplete : 0.791676E-06 0.498585E-06 -0.324095E-05 + Pulay + GGA : 0.653098E-01 0.376297E-01 -0.564155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.340137E-03 0.198579E-03 -0.137913E-02 + atom # 315 + Hellmann-Feynman : -0.525147E-02 0.847106E-02 0.456851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.618572E-05 0.508454E-05 0.214330E-03 + Hartree pot. SCF incomplete : 0.217674E-06 -0.637150E-06 0.672217E-06 + Pulay + GGA : 0.516135E-02 -0.846548E-02 -0.458106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.960947E-04 0.100316E-04 -0.104007E-02 + atom # 316 + Hellmann-Feynman : -0.773542E-02 -0.626394E-01 -0.457007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504752E-05 0.150127E-05 -0.109657E-03 + Hartree pot. SCF incomplete : -0.126257E-06 -0.240088E-05 0.412436E-05 + Pulay + GGA : 0.782025E-02 0.626721E-01 0.454711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.897567E-04 0.318664E-04 -0.240167E-02 + atom # 317 + Hellmann-Feynman : 0.100451E+00 0.579926E-01 0.710077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401678E-04 0.232377E-04 0.303187E-03 + Hartree pot. SCF incomplete : -0.611487E-06 -0.364342E-06 -0.333340E-06 + Pulay + GGA : -0.998211E-01 -0.576386E-01 -0.712002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.669584E-03 0.376879E-03 -0.162195E-02 + atom # 318 + Hellmann-Feynman : -0.906756E-02 -0.908213E-01 -0.525812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117902E-04 -0.339544E-05 -0.245632E-03 + Hartree pot. SCF incomplete : 0.113588E-04 -0.188499E-04 0.905747E-06 + Pulay + GGA : 0.925219E-02 0.910194E-01 0.523848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.184196E-03 0.175916E-03 -0.220826E-02 + atom # 319 + Hellmann-Feynman : 0.106165E-01 -0.111277E+00 0.128128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.851257E-05 -0.202632E-04 -0.139711E-03 + Hartree pot. SCF incomplete : 0.727198E-06 0.963152E-05 0.104848E-04 + Pulay + GGA : -0.981692E-02 0.111642E+00 -0.129632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.808781E-03 0.354052E-03 -0.163342E-02 + atom # 320 + Hellmann-Feynman : 0.333126E-01 0.190932E-01 -0.141486E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272445E-04 0.224942E-04 0.667438E-02 + Hartree pot. SCF incomplete : 0.106720E-05 0.648427E-06 -0.201959E-05 + Pulay + GGA : -0.337560E-01 -0.193407E-01 0.142287E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.469624E-03 -0.224405E-03 0.867883E-01 + atom # 321 + Hellmann-Feynman : 0.635521E-01 0.823134E-01 0.243456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512702E-04 0.786270E-04 0.205552E-02 + Hartree pot. SCF incomplete : 0.102303E-06 -0.670188E-06 0.380451E-05 + Pulay + GGA : -0.634897E-01 -0.821909E-01 -0.249980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.113775E-03 0.200492E-03 -0.446471E-02 + atom # 322 + Hellmann-Feynman : 0.678924E-01 0.704731E-01 -0.211345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130083E-02 0.337228E-03 -0.696223E-02 + Hartree pot. SCF incomplete : -0.381324E-06 -0.264648E-06 0.348725E-05 + Pulay + GGA : -0.669872E-01 -0.718758E-01 0.217627E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.395972E-03 -0.106571E-02 0.558616E-01 + atom # 323 + Hellmann-Feynman : -0.138443E-01 -0.147415E-01 0.192335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131547E-03 -0.190371E-03 0.532586E-02 + Hartree pot. SCF incomplete : -0.201535E-06 0.440682E-07 -0.455033E-06 + Pulay + GGA : 0.135318E-01 0.148408E-01 -0.193179E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.181165E-03 -0.910550E-04 -0.311591E-02 + atom # 324 + Hellmann-Feynman : -0.133120E+00 -0.498570E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640969E-03 0.272717E-03 -0.197306E-02 + Hartree pot. SCF incomplete : -0.612426E-06 -0.646269E-06 -0.894715E-06 + Pulay + GGA : 0.127708E+00 0.487272E-01 -0.144443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477202E-02 -0.857758E-03 -0.672249E-01 + atom # 325 + Hellmann-Feynman : 0.500056E-01 -0.467781E-01 -0.114534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.631711E-06 -0.120438E-04 0.135076E-04 + Hartree pot. SCF incomplete : 0.161849E-06 -0.944472E-07 -0.792390E-07 + Pulay + GGA : -0.499096E-01 0.467480E-01 0.113883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.954750E-04 -0.423264E-04 -0.637225E-03 + atom # 326 + Hellmann-Feynman : -0.265215E-01 -0.695515E-01 -0.157148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.757575E-05 0.621299E-06 -0.147201E-02 + Hartree pot. SCF incomplete : -0.230323E-06 0.129937E-06 0.390840E-05 + Pulay + GGA : 0.263622E-01 0.668200E-01 0.130761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.167099E-03 -0.273080E-02 -0.278549E-01 + atom # 327 + Hellmann-Feynman : -0.682488E-01 -0.306922E-01 -0.691641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222811E-05 0.126907E-05 -0.190287E-03 + Hartree pot. SCF incomplete : -0.425630E-07 -0.240580E-06 -0.355257E-07 + Pulay + GGA : 0.672628E-01 0.288710E-01 0.665599E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.983725E-03 -0.182013E-02 -0.262315E-01 + atom # 328 + Hellmann-Feynman : 0.414993E-02 -0.363089E-01 0.531308E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175256E-04 -0.787846E-05 0.846562E-04 + Hartree pot. SCF incomplete : -0.116007E-04 0.628304E-05 0.186927E-04 + Pulay + GGA : -0.393413E-02 0.362146E-01 -0.533237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.186673E-03 -0.959301E-04 -0.182560E-02 + atom # 329 + Hellmann-Feynman : 0.474280E-02 -0.874575E-02 0.456837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.598973E-06 -0.705610E-05 0.214041E-03 + Hartree pot. SCF incomplete : -0.471917E-06 0.454686E-06 0.624819E-06 + Pulay + GGA : -0.478298E-02 0.866661E-02 -0.458092E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.400487E-04 -0.857402E-04 -0.104028E-02 + atom # 330 + Hellmann-Feynman : -0.581821E-01 0.246726E-01 -0.457012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367430E-05 0.368752E-05 -0.109954E-03 + Hartree pot. SCF incomplete : -0.217765E-05 0.117310E-05 0.419211E-05 + Pulay + GGA : 0.582518E-01 -0.246130E-01 0.454715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.711974E-04 0.643997E-04 -0.240276E-02 + atom # 331 + Hellmann-Feynman : 0.130150E+00 -0.574136E-02 0.608330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116540E-04 0.164803E-05 0.265368E-03 + Hartree pot. SCF incomplete : 0.637591E-06 -0.185194E-05 -0.328755E-05 + Pulay + GGA : -0.129468E+00 0.563950E-02 -0.611014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.693408E-03 -0.102065E-03 -0.242235E-02 + atom # 332 + Hellmann-Feynman : -0.832159E-01 0.376422E-01 -0.525810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869978E-05 -0.932769E-05 -0.246195E-03 + Hartree pot. SCF incomplete : -0.110388E-04 0.189695E-04 0.101608E-05 + Pulay + GGA : 0.834683E-01 -0.375887E-01 0.523831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : 0.232663E-03 0.630844E-04 -0.222383E-02 + atom # 333 + Hellmann-Feynman : -0.911507E-01 0.648579E-01 0.128091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128878E-04 0.165515E-04 -0.140485E-03 + Hartree pot. SCF incomplete : 0.859775E-05 -0.427044E-05 0.104762E-04 + Pulay + GGA : 0.918635E-01 -0.643718E-01 -0.129600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : 0.708505E-03 0.498373E-03 -0.163853E-02 + atom # 334 + Hellmann-Feynman : 0.106950E+00 0.403507E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.855002E-04 0.119108E-03 0.637158E-02 + Hartree pot. SCF incomplete : 0.448130E-06 0.257880E-07 -0.155676E-05 + Pulay + GGA : -0.107325E+00 -0.397194E-01 0.142950E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : -0.459845E-03 0.750464E-03 0.865236E-01 + atom # 335 + Hellmann-Feynman : 0.103189E+00 0.138180E-01 0.243494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.937229E-04 0.749582E-05 0.205557E-02 + Hartree pot. SCF incomplete : -0.560286E-06 0.365006E-06 0.379118E-05 + Pulay + GGA : -0.103056E+00 -0.138034E-01 -0.249998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.226813E-03 0.224160E-04 -0.444461E-02 + atom # 336 + Hellmann-Feynman : 0.951932E-01 0.233221E-01 -0.211334E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379624E-03 -0.126815E-02 -0.694644E-02 + Hartree pot. SCF incomplete : -0.399012E-06 -0.196827E-06 0.349977E-05 + Pulay + GGA : -0.959025E-01 -0.219010E-01 0.217614E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.108940E-02 0.152698E-03 0.558650E-01 + atom # 337 + Hellmann-Feynman : -0.832356E-01 -0.250780E-01 0.190824E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287372E-03 -0.267218E-03 0.523566E-02 + Hartree pot. SCF incomplete : 0.128395E-06 0.386924E-06 -0.569399E-06 + Pulay + GGA : 0.793920E-01 0.249373E-01 -0.191854E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.355610E-02 -0.407538E-03 -0.505960E-02 + atom # 338 + Hellmann-Feynman : -0.157610E+00 -0.240721E-01 0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.716158E-03 -0.196067E-03 -0.118552E-02 + Hartree pot. SCF incomplete : -0.731279E-06 0.403677E-06 -0.137865E-05 + Pulay + GGA : 0.150579E+00 0.234935E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.631549E-02 -0.774196E-03 -0.624500E-01 + atom # 339 + Hellmann-Feynman : -0.333980E-02 -0.670761E-01 -0.168163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616384E-06 0.145099E-04 -0.312866E-05 + Hartree pot. SCF incomplete : -0.157262E-06 0.144803E-06 -0.159187E-07 + Pulay + GGA : 0.333586E-02 0.670039E-01 0.167184E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.347527E-05 -0.575106E-04 -0.982224E-03 + atom # 340 + Hellmann-Feynman : -0.570729E-01 0.289682E-02 -0.207447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259566E-04 0.175380E-04 -0.145729E-02 + Hartree pot. SCF incomplete : 0.523474E-06 0.651876E-06 0.348286E-05 + Pulay + GGA : 0.552820E-01 -0.217336E-02 0.177735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.181627E-02 0.741649E-03 -0.311652E-01 + atom # 341 + Hellmann-Feynman : -0.544074E-01 -0.145599E-01 -0.667390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232984E-04 0.113205E-04 -0.209554E-03 + Hartree pot. SCF incomplete : -0.487018E-06 -0.281987E-06 -0.928026E-06 + Pulay + GGA : 0.524073E-01 0.139624E-01 0.643156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.202394E-02 -0.586502E-03 -0.244438E-01 + atom # 342 + Hellmann-Feynman : -0.586605E-02 -0.552052E-01 0.427025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590857E-05 0.717612E-05 0.114006E-03 + Hartree pot. SCF incomplete : 0.101892E-04 0.605290E-05 -0.995166E-05 + Pulay + GGA : 0.603565E-02 0.551081E-01 -0.429304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.185698E-03 -0.839373E-04 -0.217498E-02 + atom # 343 + Hellmann-Feynman : 0.134978E-01 -0.583375E-02 0.444938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140276E-04 0.102949E-04 0.176461E-03 + Hartree pot. SCF incomplete : -0.114810E-05 0.110819E-05 -0.130460E-05 + Pulay + GGA : -0.134649E-01 0.599551E-02 -0.446268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.458045E-04 0.173157E-03 -0.115576E-02 + atom # 344 + Hellmann-Feynman : 0.149484E-01 -0.699373E-01 -0.486843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869150E-05 0.125403E-04 -0.111689E-03 + Hartree pot. SCF incomplete : 0.116958E-05 0.319228E-07 -0.166406E-05 + Pulay + GGA : -0.147663E-01 0.698084E-01 0.484660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.191904E-03 -0.116274E-03 -0.229599E-02 + atom # 345 + Hellmann-Feynman : 0.747491E-01 -0.123696E-01 0.768256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129104E-04 -0.131373E-04 0.240808E-03 + Hartree pot. SCF incomplete : -0.192686E-05 -0.924171E-06 -0.490510E-05 + Pulay + GGA : -0.749971E-01 0.125112E-01 -0.771132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.262801E-03 0.127542E-03 -0.264003E-02 + atom # 346 + Hellmann-Feynman : -0.552957E-01 -0.179039E-01 -0.482709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843765E-05 0.199962E-05 -0.220838E-03 + Hartree pot. SCF incomplete : -0.249195E-04 -0.144554E-05 0.706054E-06 + Pulay + GGA : 0.555646E-01 0.181391E-01 0.480438E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : 0.252348E-03 0.235753E-03 -0.249100E-02 + atom # 347 + Hellmann-Feynman : 0.102279E-01 -0.334363E-01 0.160909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155678E-04 0.528034E-05 -0.182428E-03 + Hartree pot. SCF incomplete : 0.596021E-06 -0.220891E-05 0.220033E-05 + Pulay + GGA : -0.977817E-02 0.335770E-01 -0.162023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.434803E-03 0.143756E-03 -0.129334E-02 + atom # 348 + Hellmann-Feynman : 0.118005E+00 -0.547873E-01 -0.142424E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338514E-04 -0.150121E-02 0.908423E-02 + Hartree pot. SCF incomplete : 0.690580E-06 -0.359507E-06 -0.435669E-06 + Pulay + GGA : -0.119604E+00 0.573441E-01 0.143192E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.156469E-02 0.105523E-02 0.858023E-01 + atom # 349 + Hellmann-Feynman : 0.204280E+00 0.908029E-02 0.270588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401728E-05 0.252967E-04 0.185418E-02 + Hartree pot. SCF incomplete : -0.227200E-05 0.240998E-06 0.380018E-05 + Pulay + GGA : -0.204008E+00 -0.861408E-02 -0.276280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.273273E-03 0.491756E-03 -0.383346E-02 + atom # 350 + Hellmann-Feynman : 0.259777E+00 -0.312272E-01 -0.197844E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363302E-03 -0.192729E-02 -0.851122E-02 + Hartree pot. SCF incomplete : -0.415341E-06 -0.692803E-06 0.226838E-05 + Pulay + GGA : -0.260485E+00 0.341368E-01 0.204443E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.344736E-03 0.981618E-03 0.574816E-01 + atom # 351 + Hellmann-Feynman : 0.623938E-02 -0.346382E-02 0.182165E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141547E-03 -0.100408E-03 0.545111E-02 + Hartree pot. SCF incomplete : 0.622277E-06 -0.244169E-07 0.187954E-06 + Pulay + GGA : -0.728143E-02 0.406394E-02 -0.183110E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.899873E-03 0.499691E-03 -0.400009E-02 + atom # 352 + Hellmann-Feynman : -0.857641E-01 0.495906E-01 0.144599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431284E-03 -0.289603E-03 -0.226434E-02 + Hartree pot. SCF incomplete : -0.495353E-06 0.685458E-06 -0.441199E-07 + Pulay + GGA : 0.816976E-01 -0.472413E-01 -0.145206E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.363569E-02 0.206043E-02 -0.629458E-01 + atom # 353 + Hellmann-Feynman : 0.155706E-02 -0.903969E-03 -0.129010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210917E-05 0.158416E-05 0.205922E-04 + Hartree pot. SCF incomplete : 0.721242E-07 0.442402E-06 -0.162936E-05 + Pulay + GGA : -0.163131E-02 0.948619E-03 0.128334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.762961E-04 0.466773E-04 -0.656713E-03 + atom # 354 + Hellmann-Feynman : -0.453746E-01 -0.344994E-01 -0.240265E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114003E-04 -0.159313E-04 -0.144394E-02 + Hartree pot. SCF incomplete : 0.697086E-06 -0.848933E-07 0.407210E-05 + Pulay + GGA : 0.429401E-01 0.332485E-01 0.210574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.242241E-02 -0.126693E-02 -0.311307E-01 + atom # 355 + Hellmann-Feynman : 0.293075E-01 -0.169801E-01 -0.663552E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838973E-05 -0.459767E-05 -0.215252E-03 + Hartree pot. SCF incomplete : -0.851930E-06 -0.800383E-07 -0.983879E-06 + Pulay + GGA : -0.288408E-01 0.166781E-01 0.638773E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.474260E-03 -0.306716E-03 -0.249952E-01 + atom # 356 + Hellmann-Feynman : 0.819179E-01 -0.472346E-01 0.422282E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533041E-05 -0.371371E-05 0.629977E-04 + Hartree pot. SCF incomplete : 0.592966E-06 0.139571E-05 -0.193839E-05 + Pulay + GGA : -0.817805E-01 0.471633E-01 -0.424966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.143255E-03 -0.736091E-04 -0.262301E-02 + atom # 357 + Hellmann-Feynman : -0.127965E-02 -0.423098E-01 0.462011E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.938606E-05 -0.131160E-04 0.186130E-03 + Hartree pot. SCF incomplete : 0.152513E-06 -0.127552E-05 -0.120611E-05 + Pulay + GGA : 0.123353E-02 0.422287E-01 -0.463351E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.365767E-04 -0.955682E-04 -0.115490E-02 + atom # 358 + Hellmann-Feynman : -0.864702E-02 0.491600E-02 -0.390657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152240E-04 -0.942691E-05 -0.107032E-03 + Hartree pot. SCF incomplete : 0.645832E-06 0.943402E-06 -0.158377E-05 + Pulay + GGA : 0.868968E-02 -0.493731E-02 0.388159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.585281E-04 -0.297886E-04 -0.260660E-02 + atom # 359 + Hellmann-Feynman : -0.630698E-02 0.356423E-02 0.623940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420689E-06 0.241871E-05 0.357162E-03 + Hartree pot. SCF incomplete : -0.771540E-07 0.406499E-06 -0.146500E-05 + Pulay + GGA : 0.617127E-02 -0.348844E-02 -0.626917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.136216E-03 0.786194E-04 -0.262038E-02 + atom # 360 + Hellmann-Feynman : -0.580790E-02 -0.284518E-01 -0.418977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778526E-05 0.101648E-04 -0.232599E-03 + Hartree pot. SCF incomplete : -0.139295E-04 -0.205022E-04 0.613879E-06 + Pulay + GGA : 0.581623E-02 0.284812E-01 0.415677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.218547E-05 0.190211E-04 -0.353211E-02 + atom # 361 + Hellmann-Feynman : 0.355760E-01 -0.205337E-01 0.112403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481912E-05 -0.374382E-05 -0.206611E-03 + Hartree pot. SCF incomplete : -0.142211E-05 0.180278E-05 0.135265E-05 + Pulay + GGA : -0.355040E-01 0.205057E-01 -0.115394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.754037E-04 -0.299858E-04 -0.319637E-02 + atom # 362 + Hellmann-Feynman : 0.784693E-01 -0.455564E-01 -0.144699E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408618E-03 -0.197532E-03 0.558082E-02 + Hartree pot. SCF incomplete : -0.276024E-06 -0.234788E-06 -0.647153E-06 + Pulay + GGA : -0.793116E-01 0.460386E-01 0.145500E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : -0.434008E-03 0.284383E-03 0.856339E-01 + atom # 363 + Hellmann-Feynman : 0.587311E-01 -0.356159E-01 0.236241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487509E-04 0.226166E-04 0.203866E-02 + Hartree pot. SCF incomplete : -0.809138E-06 -0.163736E-05 0.460948E-05 + Pulay + GGA : -0.588894E-01 0.354375E-01 -0.243671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : -0.110446E-03 -0.157440E-03 -0.538633E-02 + atom # 364 + Hellmann-Feynman : 0.399881E-01 -0.233525E-01 -0.184365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110328E-02 -0.614356E-03 -0.742203E-02 + Hartree pot. SCF incomplete : -0.490103E-06 -0.143235E-06 0.327731E-05 + Pulay + GGA : -0.413701E-01 0.241444E-01 0.190637E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : -0.279227E-03 0.177359E-03 0.552991E-01 + atom # 365 + Hellmann-Feynman : 0.109887E-04 0.737151E-02 0.182160E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105290E-07 0.144720E-03 0.545122E-02 + Hartree pot. SCF incomplete : 0.311176E-06 0.562624E-06 0.182387E-06 + Pulay + GGA : -0.113493E-04 -0.857813E-02 -0.183105E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.598706E-07 -0.106134E-02 -0.400285E-02 + atom # 366 + Hellmann-Feynman : 0.267700E-01 0.155295E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207137E-03 0.784654E-04 -0.299210E-02 + Hartree pot. SCF incomplete : -0.802141E-06 -0.473681E-06 0.422895E-07 + Pulay + GGA : -0.265274E-01 -0.153919E-01 -0.145024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.448939E-03 0.215549E-03 -0.642260E-01 + atom # 367 + Hellmann-Feynman : -0.847008E-05 0.178102E-02 -0.128936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302942E-08 -0.168655E-05 0.207535E-04 + Hartree pot. SCF incomplete : 0.431687E-06 -0.134742E-06 -0.160305E-05 + Pulay + GGA : 0.725330E-05 -0.186379E-02 0.128260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.782073E-06 -0.845877E-04 -0.656489E-03 + atom # 368 + Hellmann-Feynman : 0.559686E-05 0.454124E-04 -0.235294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426338E-08 0.420112E-07 -0.142962E-02 + Hartree pot. SCF incomplete : 0.364897E-06 0.200852E-06 0.512517E-05 + Pulay + GGA : -0.627717E-05 -0.866932E-04 0.208562E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.319677E-06 -0.410380E-04 -0.281560E-01 + atom # 369 + Hellmann-Feynman : 0.552242E-01 0.318640E-01 -0.636637E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301164E-05 -0.133041E-05 -0.221389E-03 + Hartree pot. SCF incomplete : -0.101022E-05 -0.576845E-06 -0.817632E-06 + Pulay + GGA : -0.542846E-01 -0.313513E-01 0.616163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.935561E-03 0.510752E-03 -0.206965E-01 + atom # 370 + Hellmann-Feynman : -0.123399E-05 0.945905E-01 0.422297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123509E-07 0.652010E-05 0.637202E-04 + Hartree pot. SCF incomplete : 0.150668E-05 -0.427986E-06 -0.202637E-05 + Pulay + GGA : -0.591395E-06 -0.944160E-01 -0.424976E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.331059E-06 0.180623E-03 -0.261795E-02 + atom # 371 + Hellmann-Feynman : 0.106203E-04 0.481124E-04 0.358354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.921694E-08 0.349862E-06 0.178366E-03 + Hartree pot. SCF incomplete : -0.136590E-05 -0.773454E-06 0.270184E-05 + Pulay + GGA : -0.845394E-05 -0.414660E-04 -0.359758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.791231E-06 0.622281E-05 -0.122255E-02 + atom # 372 + Hellmann-Feynman : 0.167886E-01 0.974033E-02 -0.385159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103497E-04 -0.606726E-05 -0.123509E-03 + Hartree pot. SCF incomplete : 0.432781E-06 0.276231E-06 0.231388E-05 + Pulay + GGA : -0.167960E-01 -0.973415E-02 0.382613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.173197E-04 0.387546E-06 -0.266742E-02 + atom # 373 + Hellmann-Feynman : -0.114687E-05 -0.728952E-02 0.623887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500910E-08 -0.582464E-06 0.356272E-03 + Hartree pot. SCF incomplete : 0.298494E-06 -0.272833E-06 -0.147616E-05 + Pulay + GGA : 0.579481E-06 0.717370E-02 -0.626873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.273906E-06 -0.116667E-03 -0.263136E-02 + atom # 374 + Hellmann-Feynman : -0.223405E-04 -0.257292E-05 -0.381160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.820231E-09 -0.630685E-06 -0.212404E-03 + Hartree pot. SCF incomplete : 0.124911E-05 0.783357E-06 0.806195E-06 + Pulay + GGA : 0.191634E-04 0.168732E-04 0.377773E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.192885E-05 0.144530E-04 -0.359856E-02 + atom # 375 + Hellmann-Feynman : 0.248966E-01 0.143089E-01 0.121036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150380E-04 -0.967855E-05 -0.140883E-03 + Hartree pot. SCF incomplete : 0.212668E-05 0.125262E-05 0.124129E-05 + Pulay + GGA : -0.248477E-01 -0.142549E-01 -0.123945E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.360573E-04 0.456256E-04 -0.304923E-02 + atom # 376 + Hellmann-Feynman : -0.110317E-03 0.906841E-01 -0.144701E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.931119E-07 0.513991E-03 0.558191E-02 + Hartree pot. SCF incomplete : -0.331510E-06 -0.793497E-07 -0.670246E-06 + Pulay + GGA : 0.425832E-04 -0.915836E-01 0.145501E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.679724E-04 -0.385639E-03 0.856159E-01 + atom # 377 + Hellmann-Feynman : 0.159519E-05 -0.167276E-03 0.328345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143111E-06 0.278561E-05 0.208224E-02 + Hartree pot. SCF incomplete : -0.141706E-05 -0.839798E-06 0.244378E-05 + Pulay + GGA : -0.162947E-06 0.176694E-03 -0.335325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.127935E-06 0.113638E-04 -0.489534E-02 + atom # 378 + Hellmann-Feynman : 0.117121E-01 0.650902E-02 -0.179928E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176628E-03 0.118207E-03 -0.649107E-02 + Hartree pot. SCF incomplete : -0.406460E-07 0.447308E-08 0.215691E-05 + Pulay + GGA : -0.115934E-01 -0.648933E-02 0.186045E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.295332E-03 0.137905E-03 0.546828E-01 + atom # 379 + Hellmann-Feynman : -0.634748E-01 -0.592889E-01 0.190831E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.715262E-04 0.354148E-03 0.523539E-02 + Hartree pot. SCF incomplete : 0.406960E-06 -0.666696E-07 -0.582368E-06 + Pulay + GGA : 0.614324E-01 0.560267E-01 -0.191860E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.211347E-02 -0.290816E-02 -0.505961E-02 + atom # 380 + Hellmann-Feynman : -0.183969E-04 -0.988124E-01 0.144600E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166403E-07 0.456875E-03 -0.226414E-02 + Hartree pot. SCF incomplete : 0.353729E-06 -0.759438E-06 -0.451156E-07 + Pulay + GGA : 0.183233E-04 0.941128E-01 -0.145207E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.296749E-06 -0.424350E-02 -0.629389E-01 + atom # 381 + Hellmann-Feynman : -0.598413E-01 0.306776E-01 -0.168149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125546E-04 -0.547976E-05 -0.288456E-05 + Hartree pot. SCF incomplete : 0.381883E-07 -0.202450E-06 0.529081E-08 + Pulay + GGA : 0.597750E-01 -0.306444E-01 0.167171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.537707E-04 0.275237E-04 -0.980179E-03 + atom # 382 + Hellmann-Feynman : -0.525694E-01 -0.220163E-01 -0.240304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.802290E-05 0.178844E-04 -0.144374E-02 + Hartree pot. SCF incomplete : 0.292590E-06 0.649452E-06 0.409234E-05 + Pulay + GGA : 0.503036E-01 0.204704E-01 0.210612E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.227352E-02 -0.152741E-02 -0.311321E-01 + atom # 383 + Hellmann-Feynman : -0.129583E-04 0.338990E-01 -0.663600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.419826E-08 0.102437E-04 -0.214950E-03 + Hartree pot. SCF incomplete : -0.508435E-06 -0.702844E-06 -0.949288E-06 + Pulay + GGA : 0.128323E-04 -0.333878E-01 0.638818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.638642E-06 0.520760E-03 -0.249981E-01 + atom # 384 + Hellmann-Feynman : -0.508005E-01 0.225497E-01 0.427006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961132E-05 0.285060E-05 0.115426E-03 + Hartree pot. SCF incomplete : 0.102247E-04 0.604779E-05 -0.996862E-05 + Pulay + GGA : 0.507964E-01 -0.223346E-01 -0.429265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.157482E-04 0.223967E-03 -0.215341E-02 + atom # 385 + Hellmann-Feynman : -0.373096E-01 0.200720E-01 0.462010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670039E-05 0.153827E-04 0.186529E-03 + Hartree pot. SCF incomplete : -0.102266E-05 0.837053E-06 -0.118365E-05 + Pulay + GGA : 0.372123E-01 -0.200636E-01 -0.463347E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.105058E-03 0.246783E-04 -0.115170E-02 + atom # 386 + Hellmann-Feynman : -0.205282E-04 -0.998185E-02 -0.390686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.929196E-08 0.185927E-04 -0.106056E-03 + Hartree pot. SCF incomplete : 0.115843E-05 0.319955E-07 -0.161068E-05 + Pulay + GGA : 0.188429E-04 0.100400E-01 0.388191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.536178E-06 0.768003E-04 -0.260210E-02 + atom # 387 + Hellmann-Feynman : 0.266507E-01 0.709572E-01 0.768249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191132E-04 -0.353209E-05 0.240587E-03 + Hartree pot. SCF incomplete : -0.173075E-05 -0.124635E-05 -0.488186E-05 + Pulay + GGA : -0.266496E-01 -0.711700E-01 -0.771156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.196813E-04 -0.217612E-03 -0.267069E-02 + atom # 388 + Hellmann-Feynman : -0.276147E-01 0.928348E-02 -0.418964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133335E-04 0.103207E-05 -0.232613E-03 + Hartree pot. SCF incomplete : -0.247331E-04 -0.158090E-05 0.690113E-06 + Pulay + GGA : 0.276295E-01 -0.924589E-02 0.415670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.338166E-05 0.370389E-04 -0.352569E-02 + atom # 389 + Hellmann-Feynman : -0.851273E-05 0.411434E-01 0.112393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187832E-07 0.549029E-05 -0.206001E-03 + Hartree pot. SCF incomplete : 0.786401E-06 -0.210654E-05 0.137077E-05 + Pulay + GGA : 0.672610E-05 -0.410015E-01 -0.115389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.101901E-05 0.145226E-03 -0.320053E-02 + atom # 390 + Hellmann-Feynman : 0.117995E-01 0.129715E+00 -0.142428E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133197E-02 0.862663E-03 0.911038E-02 + Hartree pot. SCF incomplete : 0.874640E-07 0.734697E-06 -0.470445E-06 + Pulay + GGA : -0.104220E-01 -0.132412E+00 0.143195E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.456279E-04 -0.183403E-02 0.857346E-01 + atom # 391 + Hellmann-Feynman : -0.130341E-02 0.684483E-01 0.236256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395713E-04 0.320424E-04 0.203673E-02 + Hartree pot. SCF incomplete : -0.182305E-05 0.148818E-06 0.457923E-05 + Pulay + GGA : 0.105827E-02 -0.684524E-01 -0.243688E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.207390E-03 0.280926E-04 -0.539079E-02 + atom # 392 + Hellmann-Feynman : 0.990459E-04 0.458610E-01 -0.184374E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466369E-06 0.128275E-02 -0.742137E-02 + Hartree pot. SCF incomplete : -0.368682E-06 -0.351714E-06 0.322982E-05 + Pulay + GGA : -0.642790E-04 -0.474901E-01 0.190648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.348647E-04 -0.346633E-03 0.553249E-01 + atom # 393 + Hellmann-Feynman : -0.443478E-01 -0.146957E+00 0.198036E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.973871E-04 0.256339E-03 0.488245E-02 + Hartree pot. SCF incomplete : 0.924977E-07 -0.414063E-06 -0.980002E-06 + Pulay + GGA : 0.420978E-01 0.140711E+00 -0.198942E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.215258E-02 -0.599003E-02 -0.417911E-02 + atom # 394 + Hellmann-Feynman : -0.996966E-01 -0.124322E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223772E-03 0.656562E-03 -0.118563E-02 + Hartree pot. SCF incomplete : -0.106706E-07 -0.830625E-06 -0.135800E-05 + Pulay + GGA : 0.956815E-01 0.118515E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.379128E-02 -0.515153E-02 -0.624569E-01 + atom # 395 + Hellmann-Feynman : 0.571070E-01 -0.483523E-01 -0.713144E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264525E-04 0.303708E-05 -0.687689E-05 + Hartree pot. SCF incomplete : 0.676632E-07 0.323762E-06 -0.127473E-05 + Pulay + GGA : -0.569836E-01 0.483331E-01 0.706065E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.970260E-04 -0.158622E-04 -0.716010E-03 + atom # 396 + Hellmann-Feynman : -0.259693E-01 -0.508260E-01 -0.207432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219218E-05 -0.312429E-04 -0.145713E-02 + Hartree pot. SCF incomplete : 0.796380E-06 0.116372E-06 0.347705E-05 + Pulay + GGA : 0.257412E-01 0.488522E-01 0.177721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.225157E-03 -0.200490E-02 -0.311648E-01 + atom # 397 + Hellmann-Feynman : -0.397841E-01 -0.398551E-01 -0.667444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206466E-05 -0.249762E-04 -0.209018E-03 + Hartree pot. SCF incomplete : -0.494205E-06 -0.291362E-06 -0.926454E-06 + Pulay + GGA : 0.382943E-01 0.383761E-01 0.643207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149227E-02 -0.150429E-02 -0.244465E-01 + atom # 398 + Hellmann-Feynman : 0.916347E-01 -0.188851E-01 0.495022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247570E-06 0.742880E-05 0.114959E-03 + Hartree pot. SCF incomplete : 0.499644E-06 0.152687E-05 -0.242082E-05 + Pulay + GGA : -0.913330E-01 0.190903E-01 -0.496401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.302484E-03 0.214153E-03 -0.126577E-02 + atom # 399 + Hellmann-Feynman : 0.173704E-02 0.146657E-01 0.444933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155920E-04 0.823183E-05 0.176698E-03 + Hartree pot. SCF incomplete : 0.316797E-06 -0.154245E-05 -0.132198E-05 + Pulay + GGA : -0.157994E-02 -0.147161E-01 -0.446264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.173010E-03 -0.436746E-04 -0.115599E-02 + atom # 400 + Hellmann-Feynman : -0.531829E-01 0.479768E-01 -0.486790E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152409E-04 0.238905E-05 -0.110501E-03 + Hartree pot. SCF incomplete : 0.620560E-06 0.986166E-06 -0.167311E-05 + Pulay + GGA : 0.531629E-01 -0.477499E-01 0.484609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.415359E-05 0.230350E-03 -0.229281E-02 + atom # 401 + Hellmann-Feynman : -0.607966E-01 0.740685E-01 0.796399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220501E-04 0.145917E-04 0.337249E-03 + Hartree pot. SCF incomplete : 0.160662E-06 0.398557E-06 -0.158073E-05 + Pulay + GGA : 0.613757E-01 -0.738488E-01 -0.797380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : 0.601357E-03 0.234784E-03 -0.645864E-03 + atom # 402 + Hellmann-Feynman : -0.430721E-01 -0.388198E-01 -0.482781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.721784E-05 0.651570E-05 -0.219995E-03 + Hartree pot. SCF incomplete : -0.139736E-04 -0.208397E-04 0.633715E-06 + Pulay + GGA : 0.434124E-01 0.389548E-01 0.480544E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.333533E-03 0.120698E-03 -0.245719E-02 + atom # 403 + Hellmann-Feynman : -0.238764E-01 0.256974E-01 0.160887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139258E-05 -0.148764E-04 -0.179902E-03 + Hartree pot. SCF incomplete : -0.160867E-05 0.167583E-05 0.222879E-05 + Pulay + GGA : 0.242228E-01 -0.253590E-01 -0.161995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.343455E-03 0.325199E-03 -0.128530E-02 + atom # 404 + Hellmann-Feynman : 0.239079E+00 0.374603E+00 -0.145453E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.463144E-03 0.207946E-02 0.467787E-02 + Hartree pot. SCF incomplete : -0.459430E-06 0.583877E-08 -0.411561E-06 + Pulay + GGA : -0.244843E+00 -0.385118E+00 0.146219E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.622839E-02 -0.843588E-02 0.812494E-01 + atom # 405 + Hellmann-Feynman : 0.110035E+00 0.172351E+00 0.270542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205587E-04 -0.100987E-04 0.185122E-02 + Hartree pot. SCF incomplete : -0.911196E-06 -0.205190E-05 0.380503E-05 + Pulay + GGA : -0.109494E+00 -0.172313E+00 -0.276263E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.561063E-03 0.253342E-04 -0.386616E-02 + atom # 406 + Hellmann-Feynman : 0.103113E+00 0.240246E+00 -0.197857E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152133E-02 0.130627E-02 -0.854981E-02 + Hartree pot. SCF incomplete : -0.802052E-06 -0.420511E-07 0.224475E-05 + Pulay + GGA : -0.100873E+00 -0.242355E+00 0.204456E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.717452E-03 -0.803543E-03 0.574467E-01 + atom # 407 + Hellmann-Feynman : -0.149609E+00 0.352796E-01 0.198029E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287154E-03 -0.722260E-04 0.488256E-02 + Hartree pot. SCF incomplete : -0.307050E-06 0.293292E-06 -0.982881E-06 + Pulay + GGA : 0.143077E+00 -0.341116E-01 -0.198935E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.624506E-02 0.109609E-02 -0.417956E-02 + atom # 408 + Hellmann-Feynman : -0.111588E+00 -0.643342E-01 0.144124E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604075E-03 0.307807E-03 -0.968675E-03 + Hartree pot. SCF incomplete : -0.115370E-05 -0.672543E-06 -0.163260E-05 + Pulay + GGA : 0.106079E+00 0.611476E-01 -0.144726E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.490613E-02 -0.287940E-02 -0.611158E-01 + atom # 409 + Hellmann-Feynman : -0.133169E-01 0.736102E-01 -0.712799E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114037E-04 -0.234303E-04 -0.709316E-05 + Hartree pot. SCF incomplete : 0.358508E-06 -0.114378E-06 -0.126340E-05 + Pulay + GGA : 0.133629E-01 -0.734950E-01 0.705710E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.349221E-04 0.916357E-04 -0.717248E-03 + atom # 410 + Hellmann-Feynman : -0.119765E+00 -0.691820E-01 -0.210874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127904E-05 -0.741390E-06 -0.147646E-02 + Hartree pot. SCF incomplete : 0.821537E-06 0.470849E-06 0.343810E-05 + Pulay + GGA : 0.116084E+00 0.670140E-01 0.179638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.368142E-02 -0.216826E-02 -0.327086E-01 + atom # 411 + Hellmann-Feynman : -0.298018E-02 -0.177853E-02 -0.666115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166770E-04 -0.926372E-05 -0.205882E-03 + Hartree pot. SCF incomplete : -0.792778E-06 -0.456794E-06 -0.710585E-06 + Pulay + GGA : 0.196912E-02 0.116556E-02 0.638871E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.102853E-02 -0.622682E-03 -0.274499E-01 + atom # 412 + Hellmann-Feynman : 0.294396E-01 0.888362E-01 0.495053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568903E-05 -0.304388E-05 0.114315E-03 + Hartree pot. SCF incomplete : 0.155228E-05 -0.510933E-06 -0.243622E-05 + Pulay + GGA : -0.291160E-01 -0.886786E-01 -0.496446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.330891E-03 0.153999E-03 -0.128145E-02 + atom # 413 + Hellmann-Feynman : 0.367953E-02 0.210091E-02 0.448804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307922E-05 0.229294E-05 0.207149E-03 + Hartree pot. SCF incomplete : -0.130342E-05 -0.788550E-06 0.301727E-05 + Pulay + GGA : -0.361516E-02 -0.206388E-02 -0.450079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.661471E-04 0.385408E-04 -0.106458E-02 + atom # 414 + Hellmann-Feynman : 0.396188E-01 0.229206E-01 -0.505191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890243E-05 0.559109E-05 -0.126095E-03 + Hartree pot. SCF incomplete : -0.193722E-06 -0.967551E-07 0.221851E-05 + Pulay + GGA : -0.395564E-01 -0.228838E-01 0.503220E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.711457E-04 0.422747E-04 -0.209510E-02 + atom # 415 + Hellmann-Feynman : 0.337221E-01 -0.898050E-01 0.796466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224568E-04 0.123526E-04 0.335195E-03 + Hartree pot. SCF incomplete : 0.428082E-06 -0.818775E-07 -0.158984E-05 + Pulay + GGA : -0.332469E-01 0.901761E-01 -0.797423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : 0.498116E-03 0.383376E-03 -0.623567E-03 + atom # 416 + Hellmann-Feynman : -0.161959E-01 -0.932445E-02 -0.487787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148284E-04 0.851880E-05 -0.233612E-03 + Hartree pot. SCF incomplete : 0.961328E-06 0.654203E-06 0.319995E-06 + Pulay + GGA : 0.169600E-01 0.974685E-02 0.486354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.779820E-03 0.431573E-03 -0.166648E-02 + atom # 417 + Hellmann-Feynman : 0.613332E-01 0.354351E-01 0.787078E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205666E-04 0.125537E-04 -0.165302E-03 + Hartree pot. SCF incomplete : 0.182957E-05 0.109700E-05 0.222536E-05 + Pulay + GGA : -0.601727E-01 -0.347959E-01 -0.782922E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.118293E-02 0.652912E-03 0.252513E-03 + atom # 418 + Hellmann-Feynman : 0.443972E+00 0.195618E-01 -0.145446E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150537E-02 -0.136939E-02 0.469470E-02 + Hartree pot. SCF incomplete : -0.231874E-06 -0.369229E-06 -0.369746E-06 + Pulay + GGA : -0.455841E+00 -0.192092E-01 0.146213E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.103638E-01 -0.101713E-02 0.813521E-01 + atom # 419 + Hellmann-Feynman : 0.969202E-01 0.558176E-01 0.355270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.951284E-04 0.550749E-04 0.204119E-02 + Hartree pot. SCF incomplete : -0.142551E-05 -0.863485E-06 0.859500E-06 + Pulay + GGA : -0.979358E-01 -0.563987E-01 -0.361879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.921932E-03 -0.526904E-03 -0.456705E-02 + atom # 420 + Hellmann-Feynman : 0.798815E+00 0.460905E+00 -0.120635E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.380360E-04 0.426542E-04 -0.478683E-02 + Hartree pot. SCF incomplete : -0.492757E-06 -0.286115E-06 0.254291E-05 + Pulay + GGA : -0.803946E+00 -0.463900E+00 0.126057E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.509309E-02 -0.295277E-02 0.494357E-01 + atom # 421 + Hellmann-Feynman : -0.146254E+00 0.845484E-01 0.195928E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327962E-03 -0.208112E-03 0.485710E-02 + Hartree pot. SCF incomplete : -0.282560E-06 0.202277E-06 -0.135605E-06 + Pulay + GGA : 0.139924E+00 -0.808971E-01 -0.197049E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.600185E-02 0.344348E-02 -0.635177E-02 + atom # 422 + Hellmann-Feynman : -0.892471E-01 0.515890E-01 0.146376E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470805E-03 -0.312661E-03 0.623177E-03 + Hartree pot. SCF incomplete : -0.273697E-06 0.527659E-06 -0.226300E-05 + Pulay + GGA : 0.853699E-01 -0.493524E-01 -0.146944E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.340667E-02 0.192453E-02 -0.562089E-01 + atom # 423 + Hellmann-Feynman : 0.110946E-01 -0.636485E-02 -0.510706E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262438E-04 0.156289E-04 -0.134141E-04 + Hartree pot. SCF incomplete : -0.197375E-06 -0.581616E-06 0.236889E-06 + Pulay + GGA : -0.111002E-01 0.637026E-02 0.503969E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.320038E-04 0.204517E-04 -0.686821E-03 + atom # 424 + Hellmann-Feynman : -0.733991E-01 0.293555E-01 -0.185495E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191431E-04 -0.593173E-05 -0.147373E-02 + Hartree pot. SCF incomplete : 0.463968E-06 0.352250E-06 0.260564E-05 + Pulay + GGA : 0.699897E-01 -0.287941E-01 0.154206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.342805E-02 0.555793E-03 -0.327606E-01 + atom # 425 + Hellmann-Feynman : -0.787959E-01 0.453955E-01 -0.726059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243963E-07 0.311496E-06 -0.215609E-03 + Hartree pot. SCF incomplete : -0.124665E-06 -0.345231E-06 -0.279070E-05 + Pulay + GGA : 0.757999E-01 -0.436981E-01 0.697073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.299614E-02 0.169737E-02 -0.292045E-01 + atom # 426 + Hellmann-Feynman : 0.822054E-01 -0.475125E-01 0.512843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.860792E-05 0.493087E-05 0.125361E-03 + Hartree pot. SCF incomplete : 0.144770E-05 0.479967E-06 -0.192014E-05 + Pulay + GGA : -0.817925E-01 0.472747E-01 -0.514186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.405761E-03 -0.232405E-03 -0.122009E-02 + atom # 427 + Hellmann-Feynman : -0.313851E-01 0.160442E-01 0.490775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236172E-05 0.748354E-05 0.208947E-03 + Hartree pot. SCF incomplete : -0.114427E-06 0.830335E-06 -0.146922E-05 + Pulay + GGA : 0.314020E-01 -0.161006E-01 -0.492002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.190663E-04 -0.480051E-04 -0.101993E-02 + atom # 428 + Hellmann-Feynman : -0.363511E-01 0.208979E-01 -0.526601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985502E-05 0.582962E-05 -0.132714E-03 + Hartree pot. SCF incomplete : -0.205969E-05 -0.391940E-07 0.431248E-06 + Pulay + GGA : 0.363966E-01 -0.209210E-01 0.524459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.336126E-04 -0.173057E-04 -0.227456E-02 + atom # 429 + Hellmann-Feynman : -0.403862E-01 0.232007E-01 0.816303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170002E-05 0.570902E-06 0.255576E-03 + Hartree pot. SCF incomplete : -0.691934E-06 0.471197E-06 -0.284084E-05 + Pulay + GGA : 0.400781E-01 -0.230219E-01 -0.816258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.310581E-03 0.179881E-03 0.298027E-03 + atom # 430 + Hellmann-Feynman : 0.606642E-01 -0.136623E-01 -0.498095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186780E-04 -0.182455E-04 -0.230379E-03 + Hartree pot. SCF incomplete : -0.536706E-05 -0.106234E-05 -0.755906E-06 + Pulay + GGA : -0.601049E-01 0.136816E-01 0.497032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.572586E-03 0.395396E-07 -0.129399E-02 + atom # 431 + Hellmann-Feynman : -0.396240E-01 0.228517E-01 0.133416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274390E-04 -0.163407E-04 -0.153913E-03 + Hartree pot. SCF incomplete : -0.175010E-05 0.406607E-06 0.686534E-06 + Pulay + GGA : 0.399283E-01 -0.230268E-01 -0.132065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : 0.330008E-03 -0.191012E-03 0.119758E-02 + atom # 432 + Hellmann-Feynman : 0.999140E+00 -0.576489E+00 -0.136418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.528398E-02 -0.300780E-02 0.598444E-02 + Hartree pot. SCF incomplete : -0.134642E-05 0.408490E-06 -0.864504E-06 + Pulay + GGA : -0.101020E+01 0.582884E+00 0.137187E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.577635E-02 0.338782E-02 0.828522E-01 + atom # 433 + Hellmann-Feynman : -0.263067E+00 -0.784288E-01 0.255377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.966232E-04 -0.163841E-03 0.203523E-02 + Hartree pot. SCF incomplete : 0.411310E-06 0.102596E-05 0.420986E-05 + Pulay + GGA : 0.261379E+00 0.786602E-01 -0.260477E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.178357E-02 0.686417E-04 -0.306040E-02 + atom # 434 + Hellmann-Feynman : 0.945160E-01 -0.547384E-01 -0.247057E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121769E-02 -0.691570E-03 -0.128598E-01 + Hartree pot. SCF incomplete : 0.301113E-06 -0.641764E-06 -0.115542E-06 + Pulay + GGA : -0.100971E+00 0.584396E-01 0.252322E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.523694E-02 0.300893E-02 0.397936E-01 + atom # 435 + Hellmann-Feynman : -0.197937E-01 0.848424E-01 0.190824E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.359010E-03 -0.143485E-03 0.523539E-02 + Hartree pot. SCF incomplete : -0.165702E-06 0.408405E-06 0.821326E-07 + Pulay + GGA : 0.179912E-01 -0.814469E-01 -0.191854E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.144360E-02 0.325241E-02 -0.506129E-02 + atom # 436 + Hellmann-Feynman : -0.579282E-01 0.148619E+00 0.144608E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.492373E-03 -0.583021E-03 -0.118554E-02 + Hartree pot. SCF incomplete : -0.454825E-06 0.872577E-06 -0.159849E-05 + Pulay + GGA : 0.549114E-01 -0.142239E+00 -0.145221E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.252494E-02 0.579718E-02 -0.624556E-01 + atom # 437 + Hellmann-Feynman : 0.564392E-01 0.364054E-01 -0.168230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118792E-04 -0.699081E-05 -0.311872E-05 + Hartree pot. SCF incomplete : -0.662554E-06 0.145067E-06 0.959128E-06 + Pulay + GGA : -0.563757E-01 -0.363629E-01 0.167251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.509535E-04 0.356304E-04 -0.980788E-03 + atom # 438 + Hellmann-Feynman : -0.121640E-01 0.697356E-02 -0.160759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279723E-04 0.160675E-04 -0.145993E-02 + Hartree pot. SCF incomplete : 0.231603E-06 0.235442E-06 0.241364E-05 + Pulay + GGA : 0.116405E-01 -0.671599E-02 0.133850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.551227E-03 0.273868E-03 -0.283668E-01 + atom # 439 + Hellmann-Feynman : -0.146354E-01 0.543434E-01 -0.667389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212454E-04 0.149424E-04 -0.209553E-03 + Hartree pot. SCF incomplete : -0.306127E-06 -0.179835E-06 -0.206191E-05 + Pulay + GGA : 0.141255E-01 -0.523590E-01 0.643154E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.531500E-03 0.199913E-02 -0.244461E-01 + atom # 440 + Hellmann-Feynman : 0.448448E-01 0.326826E-01 0.427003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.370551E-05 -0.971609E-05 0.114252E-03 + Hartree pot. SCF incomplete : 0.114131E-05 0.109312E-05 -0.229222E-05 + Pulay + GGA : -0.446710E-01 -0.327786E-01 -0.429286E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.171265E-03 -0.104548E-03 -0.217135E-02 + atom # 441 + Hellmann-Feynman : 0.309433E-01 -0.179068E-01 0.505287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123706E-04 -0.724201E-05 0.198820E-03 + Hartree pot. SCF incomplete : -0.132388E-05 -0.717544E-06 0.535055E-06 + Pulay + GGA : -0.309717E-01 0.179294E-01 -0.506657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.173342E-04 0.146093E-04 -0.117016E-02 + atom # 442 + Hellmann-Feynman : 0.680583E-01 0.219524E-01 -0.486736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660561E-05 -0.145429E-04 -0.111620E-03 + Hartree pot. SCF incomplete : -0.395953E-06 -0.335869E-06 0.492828E-06 + Pulay + GGA : -0.678520E-01 -0.220385E-01 0.484545E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.199311E-03 -0.100955E-03 -0.230165E-02 + atom # 443 + Hellmann-Feynman : 0.481343E-01 -0.585378E-01 0.768263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.579420E-05 0.181866E-04 0.241543E-03 + Hartree pot. SCF incomplete : 0.766064E-07 -0.106157E-05 -0.237558E-05 + Pulay + GGA : -0.483655E-01 0.586990E-01 -0.771152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.225324E-03 0.178290E-03 -0.264969E-02 + atom # 444 + Hellmann-Feynman : -0.125565E-01 0.718553E-02 -0.498817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137744E-04 0.645257E-05 -0.218774E-03 + Hartree pot. SCF incomplete : 0.133007E-05 0.630326E-06 0.752125E-06 + Pulay + GGA : 0.127342E-01 -0.726959E-02 0.496332E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : 0.165321E-03 -0.769783E-04 -0.270296E-02 + atom # 445 + Hellmann-Feynman : 0.341101E-01 0.779994E-02 0.160950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143920E-04 0.872436E-05 -0.181447E-03 + Hartree pot. SCF incomplete : 0.169916E-05 0.996475E-06 0.118075E-05 + Pulay + GGA : -0.339885E-01 -0.822429E-02 -0.162070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.108933E-03 -0.414632E-03 -0.130031E-02 + atom # 446 + Hellmann-Feynman : 0.106256E+00 -0.751448E-01 -0.142422E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135174E-02 0.783436E-03 0.908132E-02 + Hartree pot. SCF incomplete : 0.162169E-07 -0.125898E-05 0.601250E-06 + Pulay + GGA : -0.109277E+00 0.752349E-01 0.143189E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.166982E-02 0.872267E-03 0.858023E-01 + atom # 447 + Hellmann-Feynman : 0.157274E+00 -0.909147E-01 0.218654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232096E-03 0.134501E-03 0.174553E-02 + Hartree pot. SCF incomplete : -0.139854E-05 -0.677743E-06 0.121344E-05 + Pulay + GGA : -0.157629E+00 0.911190E-01 -0.224186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.589059E-03 0.338121E-03 -0.378514E-02 + atom # 448 + Hellmann-Feynman : 0.156813E+00 -0.209423E+00 -0.197881E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186432E-02 0.664152E-03 -0.851554E-02 + Hartree pot. SCF incomplete : 0.919367E-07 -0.607579E-08 0.102961E-05 + Pulay + GGA : -0.159721E+00 0.208585E+00 0.204481E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.104315E-02 -0.173887E-03 0.574870E-01 + atom # 449 + Hellmann-Feynman : 0.543226E-01 0.315280E-01 0.201021E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132153E-03 0.575377E-04 0.540006E-02 + Hartree pot. SCF incomplete : 0.538716E-06 0.325081E-06 -0.450495E-07 + Pulay + GGA : -0.522284E-01 -0.303228E-01 -0.201566E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.222686E-02 0.126309E-02 -0.485878E-04 + atom # 450 + Hellmann-Feynman : -0.868743E-01 0.138344E+00 0.142294E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204036E-03 -0.328758E-03 -0.269629E-02 + Hartree pot. SCF incomplete : -0.859869E-07 0.500317E-06 0.112913E-05 + Pulay + GGA : 0.834736E-01 -0.134038E+00 -0.143003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.319679E-02 0.397783E-02 -0.736465E-01 + atom # 451 + Hellmann-Feynman : 0.537129E-01 0.310267E-01 -0.157594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355291E-05 0.296189E-05 0.113884E-04 + Hartree pot. SCF incomplete : -0.112204E-05 -0.660147E-06 0.122688E-05 + Pulay + GGA : -0.535782E-01 -0.309473E-01 0.156686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.137153E-03 0.817390E-04 -0.895035E-03 + atom # 452 + Hellmann-Feynman : 0.714933E-02 0.566074E-01 -0.240201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194072E-04 -0.195745E-05 -0.144384E-02 + Hartree pot. SCF incomplete : 0.829546E-06 0.216925E-10 0.349111E-05 + Pulay + GGA : -0.732227E-02 -0.539362E-01 0.210513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.152696E-03 0.266930E-02 -0.311290E-01 + atom # 453 + Hellmann-Feynman : 0.257927E-01 0.152977E-01 -0.659754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135048E-05 0.533108E-05 -0.208622E-03 + Hartree pot. SCF incomplete : -0.414963E-06 -0.326048E-06 -0.200453E-05 + Pulay + GGA : -0.250364E-01 -0.148697E-01 0.638365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.757252E-03 0.432999E-03 -0.215997E-01 + atom # 454 + Hellmann-Feynman : 0.556047E-01 0.321583E-01 0.407803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135203E-04 0.778967E-05 0.549743E-04 + Hartree pot. SCF incomplete : -0.302086E-05 -0.175386E-05 -0.139722E-05 + Pulay + GGA : -0.555445E-01 -0.321080E-01 -0.410432E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.706604E-04 0.563804E-04 -0.257526E-02 + atom # 455 + Hellmann-Feynman : 0.359804E-01 0.223244E-01 0.461966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159657E-04 -0.123836E-05 0.186312E-03 + Hartree pot. SCF incomplete : 0.415738E-06 -0.508918E-06 -0.859399E-06 + Pulay + GGA : -0.359281E-01 -0.222356E-01 -0.463305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.686299E-04 0.870591E-04 -0.115441E-02 + atom # 456 + Hellmann-Feynman : 0.592741E-01 -0.374498E-01 -0.414922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287060E-05 -0.219889E-05 -0.116656E-03 + Hartree pot. SCF incomplete : -0.120602E-05 -0.144656E-05 -0.222161E-06 + Pulay + GGA : -0.591177E-01 0.373968E-01 0.412673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.158038E-03 -0.566379E-04 -0.236640E-02 + atom # 457 + Hellmann-Feynman : -0.173867E-02 -0.102500E-02 0.579798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145812E-04 0.781539E-05 0.359570E-03 + Hartree pot. SCF incomplete : -0.285703E-05 -0.165563E-05 -0.383954E-05 + Pulay + GGA : 0.193515E-02 0.117267E-02 -0.582940E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.208205E-03 0.153825E-03 -0.278545E-02 + atom # 458 + Hellmann-Feynman : 0.217712E-01 0.193773E-01 -0.418999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560048E-05 -0.136978E-04 -0.232530E-03 + Hartree pot. SCF incomplete : -0.398149E-05 -0.409511E-05 -0.140135E-06 + Pulay + GGA : -0.217561E-01 -0.193430E-01 0.415699E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.547254E-05 0.165293E-04 -0.353243E-02 + atom # 459 + Hellmann-Feynman : 0.300173E-01 -0.155832E-01 0.193565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134395E-04 0.122096E-04 -0.169318E-03 + Hartree pot. SCF incomplete : -0.927001E-06 -0.213505E-05 0.582954E-06 + Pulay + GGA : -0.298875E-01 0.155979E-01 -0.196296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.142323E-03 0.247744E-04 -0.289995E-02 + atom # 460 + Hellmann-Feynman : 0.109898E+00 0.634639E-01 -0.142871E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212931E-03 0.163625E-03 0.607155E-02 + Hartree pot. SCF incomplete : -0.549895E-06 -0.347211E-06 0.269303E-06 + Pulay + GGA : -0.110487E+00 -0.637684E-01 0.143673E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.377043E-03 -0.141246E-03 0.862101E-01 + atom # 461 + Hellmann-Feynman : 0.600293E-01 -0.332657E-01 0.236247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.899921E-05 -0.502295E-04 0.203790E-02 + Hartree pot. SCF incomplete : 0.314378E-06 -0.127834E-06 0.401502E-05 + Pulay + GGA : -0.599470E-01 0.335069E-01 -0.243665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.916610E-04 0.190853E-03 -0.537593E-02 + atom # 462 + Hellmann-Feynman : 0.477003E-02 0.195236E-01 -0.189913E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773874E-03 0.357493E-03 -0.657275E-02 + Hartree pot. SCF incomplete : -0.172098E-06 0.232579E-06 0.122614E-05 + Pulay + GGA : -0.578081E-02 -0.196151E-01 0.196052E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.237081E-03 0.266239E-03 0.548163E-01 + atom # 463 + Hellmann-Feynman : 0.634741E-01 -0.592936E-01 0.190830E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714905E-04 0.354190E-03 0.523535E-02 + Hartree pot. SCF incomplete : 0.269626E-06 -0.343564E-06 0.839130E-07 + Pulay + GGA : -0.614314E-01 0.560317E-01 -0.191859E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.211445E-02 -0.290810E-02 -0.506036E-02 + atom # 464 + Hellmann-Feynman : 0.762326E-01 -0.144213E+00 0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147204E-03 0.279555E-03 -0.269634E-02 + Hartree pot. SCF incomplete : 0.384756E-06 -0.324882E-06 0.110889E-05 + Pulay + GGA : -0.742051E-01 0.139112E+00 -0.143004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.188063E-02 -0.482212E-02 -0.736401E-01 + atom # 465 + Hellmann-Feynman : 0.598308E-01 0.306810E-01 -0.168150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125495E-04 -0.547147E-05 -0.289111E-05 + Hartree pot. SCF incomplete : -0.245646E-06 -0.661732E-06 0.985121E-06 + Pulay + GGA : -0.597645E-01 -0.306476E-01 0.167172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.535072E-04 0.271776E-04 -0.979656E-03 + atom # 466 + Hellmann-Feynman : 0.525618E-01 -0.220332E-01 -0.240304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801433E-05 0.178887E-04 -0.144374E-02 + Hartree pot. SCF incomplete : 0.396589E-06 0.703684E-06 0.348390E-05 + Pulay + GGA : -0.502995E-01 0.204870E-01 0.210613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.227065E-02 -0.152759E-02 -0.311316E-01 + atom # 467 + Hellmann-Feynman : 0.261511E-01 0.146847E-01 -0.659837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497132E-05 -0.666666E-06 -0.208517E-03 + Hartree pot. SCF incomplete : -0.481867E-06 -0.207026E-06 -0.203224E-05 + Pulay + GGA : -0.253732E-01 -0.142886E-01 0.638445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.782398E-03 0.395301E-03 -0.216026E-01 + atom # 468 + Hellmann-Feynman : 0.507665E-01 0.225384E-01 0.426991E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.963221E-05 0.284276E-05 0.115452E-03 + Hartree pot. SCF incomplete : 0.153504E-05 0.449068E-06 -0.232029E-05 + Pulay + GGA : -0.507764E-01 -0.223166E-01 -0.429260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.179857E-04 0.225077E-03 -0.215538E-02 + atom # 469 + Hellmann-Feynman : 0.373190E-01 0.200606E-01 0.461983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.669670E-05 0.153754E-04 0.186530E-03 + Hartree pot. SCF incomplete : -0.286133E-06 0.645755E-06 -0.801025E-06 + Pulay + GGA : -0.372201E-01 -0.200519E-01 -0.463320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.105231E-03 0.246991E-04 -0.115207E-02 + atom # 470 + Hellmann-Feynman : -0.284358E-02 0.701162E-01 -0.414966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210969E-06 0.401102E-05 -0.115672E-03 + Hartree pot. SCF incomplete : -0.194064E-05 -0.317713E-06 -0.186557E-06 + Pulay + GGA : 0.286526E-02 -0.699429E-01 0.412719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.195228E-04 0.176972E-03 -0.236289E-02 + atom # 471 + Hellmann-Feynman : -0.266326E-01 0.709606E-01 0.768242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191232E-04 -0.351866E-05 0.240566E-03 + Hartree pot. SCF incomplete : -0.920629E-06 0.591692E-06 -0.231431E-05 + Pulay + GGA : 0.266345E-01 -0.711753E-01 -0.771151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.201309E-04 -0.217598E-03 -0.267058E-02 + atom # 472 + Hellmann-Feynman : 0.276546E-01 0.927626E-02 -0.418955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133453E-04 0.104478E-05 -0.232641E-03 + Hartree pot. SCF incomplete : -0.548472E-05 -0.138857E-05 -0.702732E-07 + Pulay + GGA : -0.276363E-01 -0.923909E-02 0.415663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.552988E-06 0.368291E-04 -0.352527E-02 + atom # 473 + Hellmann-Feynman : 0.145919E-02 0.338463E-01 0.193579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186715E-04 0.355965E-05 -0.169726E-03 + Hartree pot. SCF incomplete : -0.229987E-05 0.274920E-06 0.602564E-06 + Pulay + GGA : -0.141685E-02 -0.336825E-01 -0.196306E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.587102E-04 0.167591E-03 -0.289556E-02 + atom # 474 + Hellmann-Feynman : -0.120333E-01 0.129576E+00 -0.142429E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133178E-02 0.860967E-03 0.911026E-02 + Hartree pot. SCF incomplete : -0.111409E-05 0.647488E-06 0.571864E-06 + Pulay + GGA : 0.105507E-01 -0.132238E+00 0.143195E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.151898E-03 -0.180040E-02 0.857657E-01 + atom # 475 + Hellmann-Feynman : 0.131201E-02 0.684461E-01 0.236283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398018E-04 0.320579E-04 0.203665E-02 + Hartree pot. SCF incomplete : 0.305532E-07 0.357749E-06 0.405152E-05 + Pulay + GGA : -0.106305E-02 -0.684498E-01 -0.243716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.209192E-03 0.286912E-04 -0.539233E-02 + atom # 476 + Hellmann-Feynman : 0.194686E-01 -0.597611E-02 -0.189923E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679966E-03 0.511337E-03 -0.656872E-02 + Hartree pot. SCF incomplete : 0.125970E-06 -0.284899E-06 0.124554E-05 + Pulay + GGA : -0.199976E-01 0.509300E-02 0.196060E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.151049E-03 -0.372067E-03 0.548021E-01 + atom # 477 + Hellmann-Feynman : 0.556224E-06 -0.168712E+00 0.195937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109542E-07 0.359457E-03 0.485695E-02 + Hartree pot. SCF incomplete : 0.432500E-07 -0.348907E-06 -0.150552E-06 + Pulay + GGA : -0.555845E-06 0.161400E+00 -0.197058E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.545832E-07 -0.695261E-02 -0.634954E-02 + atom # 478 + Hellmann-Feynman : 0.996491E-01 -0.124328E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223743E-03 0.656554E-03 -0.118564E-02 + Hartree pot. SCF incomplete : 0.518133E-06 -0.824824E-06 -0.159850E-05 + Pulay + GGA : -0.956355E-01 0.118520E+00 -0.145221E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.379037E-02 -0.515181E-02 -0.624565E-01 + atom # 479 + Hellmann-Feynman : 0.186871E-04 0.128735E-01 -0.511455E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130946E-07 -0.292539E-04 -0.132451E-04 + Hartree pot. SCF incomplete : -0.600189E-06 0.128045E-06 0.254578E-06 + Pulay + GGA : -0.185827E-04 -0.128815E-01 0.504724E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.482665E-06 -0.371199E-04 -0.686085E-03 + atom # 480 + Hellmann-Feynman : -0.933529E-05 -0.140053E-01 -0.160845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.806160E-09 -0.322270E-04 -0.145970E-02 + Hartree pot. SCF incomplete : 0.324903E-06 0.725776E-07 0.240880E-05 + Pulay + GGA : 0.884546E-05 0.133600E-01 0.133932E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.164120E-06 -0.677425E-03 -0.283698E-01 + atom # 481 + Hellmann-Feynman : 0.397697E-01 -0.398480E-01 -0.667429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205767E-05 -0.249791E-04 -0.209017E-03 + Hartree pot. SCF incomplete : -0.325221E-06 -0.168696E-06 -0.206888E-05 + Pulay + GGA : -0.382797E-01 0.383689E-01 0.643194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149173E-02 -0.150422E-02 -0.244464E-01 + atom # 482 + Hellmann-Feynman : -0.719711E-05 0.949803E-01 0.512856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142062E-07 -0.835373E-05 0.126409E-03 + Hartree pot. SCF incomplete : 0.117292E-05 0.100979E-05 -0.191845E-05 + Pulay + GGA : 0.547252E-05 -0.944971E-01 -0.514179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.565879E-06 0.475862E-03 -0.119862E-02 + atom # 483 + Hellmann-Feynman : -0.658064E-05 0.357820E-01 0.505224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165471E-07 0.153746E-04 0.199209E-03 + Hartree pot. SCF incomplete : -0.124601E-05 -0.828620E-06 0.518886E-06 + Pulay + GGA : 0.863121E-05 -0.358136E-01 -0.506590E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.788012E-06 -0.170821E-04 -0.116633E-02 + atom # 484 + Hellmann-Feynman : 0.531610E-01 0.479960E-01 -0.486769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152466E-04 0.238939E-05 -0.110510E-03 + Hartree pot. SCF incomplete : -0.481688E-06 -0.179569E-06 0.465525E-06 + Pulay + GGA : -0.531418E-01 -0.477672E-01 0.484588E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.351206E-05 0.231051E-03 -0.229141E-02 + atom # 485 + Hellmann-Feynman : -0.292096E-05 -0.465239E-01 0.816173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.313140E-07 0.304264E-05 0.257087E-03 + Hartree pot. SCF incomplete : 0.196438E-07 -0.860076E-06 -0.284968E-05 + Pulay + GGA : 0.295984E-05 0.461781E-01 -0.816132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : 0.898426E-07 -0.343639E-03 0.295185E-03 + atom # 486 + Hellmann-Feynman : -0.239315E-04 -0.144111E-01 -0.498865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186436E-08 -0.140014E-04 -0.217877E-03 + Hartree pot. SCF incomplete : 0.117987E-05 0.919006E-06 0.756964E-06 + Pulay + GGA : 0.209038E-04 0.146392E-01 0.496407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.184590E-05 0.215014E-03 -0.267491E-02 + atom # 487 + Hellmann-Feynman : 0.238594E-01 0.257192E-01 0.160888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139543E-05 -0.148684E-04 -0.179885E-03 + Hartree pot. SCF incomplete : 0.165934E-05 0.989854E-06 0.118154E-05 + Pulay + GGA : -0.242086E-01 -0.253794E-01 -0.161995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.346143E-03 0.325919E-03 -0.128503E-02 + atom # 488 + Hellmann-Feynman : -0.369940E-03 0.115431E+01 -0.136403E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392259E-05 0.622881E-02 0.601366E-02 + Hartree pot. SCF incomplete : -0.310813E-06 -0.133905E-05 -0.841540E-06 + Pulay + GGA : 0.429174E-03 -0.116716E+01 0.137170E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.550007E-04 -0.662638E-02 0.827505E-01 + atom # 489 + Hellmann-Feynman : 0.198864E-04 0.181646E+00 0.218792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.938498E-07 -0.267461E-03 0.174803E-02 + Hartree pot. SCF incomplete : -0.130146E-05 -0.868770E-06 0.123045E-05 + Pulay + GGA : -0.145364E-04 -0.181976E+00 -0.224389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.395471E-05 -0.598208E-03 -0.384791E-02 + atom # 490 + Hellmann-Feynman : -0.102868E+00 0.240252E+00 -0.197849E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152182E-02 0.130586E-02 -0.855033E-02 + Hartree pot. SCF incomplete : 0.115661E-07 0.745162E-07 0.100723E-05 + Pulay + GGA : 0.100702E+00 -0.242362E+00 0.204449E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.643682E-03 -0.803225E-03 0.574473E-01 + atom # 491 + Hellmann-Feynman : -0.108837E+00 -0.626655E-01 0.197145E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113414E-03 0.464818E-04 0.457725E-02 + Hartree pot. SCF incomplete : 0.220100E-06 0.130856E-06 -0.434090E-06 + Pulay + GGA : 0.106436E+00 0.612759E-01 -0.198233E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.228702E-02 -0.134297E-02 -0.630668E-02 + atom # 492 + Hellmann-Feynman : -0.273706E-04 -0.102975E+00 0.146374E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.695939E-08 0.502647E-03 0.622923E-03 + Hartree pot. SCF incomplete : 0.309154E-06 -0.520852E-06 -0.221783E-05 + Pulay + GGA : 0.264007E-04 0.984920E-01 -0.146943E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.653779E-06 -0.398108E-02 -0.562152E-01 + atom # 493 + Hellmann-Feynman : -0.140563E+00 -0.811676E-01 -0.153066E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317315E-04 -0.175521E-04 -0.445828E-04 + Hartree pot. SCF incomplete : -0.558351E-06 -0.325458E-06 0.242239E-06 + Pulay + GGA : 0.140473E+00 0.811146E-01 0.144759E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.122303E-03 -0.707815E-04 -0.875045E-03 + atom # 494 + Hellmann-Feynman : -0.112969E-01 -0.782959E-01 -0.185401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146590E-04 -0.136610E-04 -0.147354E-02 + Hartree pot. SCF incomplete : 0.555567E-06 0.251517E-06 0.259676E-05 + Pulay + GGA : 0.101130E-01 0.749975E-01 0.154115E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.119806E-02 -0.331180E-02 -0.327567E-01 + atom # 495 + Hellmann-Feynman : -0.770655E-05 -0.909637E-01 -0.726099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933257E-09 0.496873E-06 -0.215289E-03 + Hartree pot. SCF incomplete : -0.360060E-06 0.615423E-07 -0.275407E-05 + Pulay + GGA : 0.725140E-05 0.874784E-01 0.697111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.816145E-06 -0.348470E-02 -0.292064E-01 + atom # 496 + Hellmann-Feynman : -0.577680E-02 -0.331582E-02 0.536973E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777821E-05 -0.364981E-05 0.120873E-03 + Hartree pot. SCF incomplete : -0.286027E-05 -0.166343E-05 -0.134512E-05 + Pulay + GGA : 0.591679E-02 0.338983E-02 -0.538206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.129343E-03 0.686953E-04 -0.111387E-02 + atom # 497 + Hellmann-Feynman : -0.183160E-02 -0.352243E-01 0.490753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.732850E-05 -0.347379E-06 0.209245E-03 + Hartree pot. SCF incomplete : 0.680467E-06 -0.461391E-06 -0.155655E-05 + Pulay + GGA : 0.179025E-02 0.352667E-01 -0.491977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.333377E-04 0.415889E-04 -0.101668E-02 + atom # 498 + Hellmann-Feynman : -0.394044E-05 -0.418477E-01 -0.526631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.283256E-08 -0.104855E-04 -0.132495E-03 + Hartree pot. SCF incomplete : -0.102714E-05 -0.171802E-05 0.377329E-06 + Pulay + GGA : 0.467921E-05 0.418961E-01 0.524491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.291214E-06 0.362111E-04 -0.227154E-02 + atom # 499 + Hellmann-Feynman : -0.177545E+00 -0.102582E+00 0.687101E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720858E-05 0.754786E-05 0.354519E-03 + Hartree pot. SCF incomplete : -0.271116E-05 -0.158287E-05 -0.384887E-05 + Pulay + GGA : 0.178056E+00 0.102841E+00 -0.684713E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : 0.515534E-03 0.265327E-03 0.273843E-02 + atom # 500 + Hellmann-Feynman : 0.184952E-01 0.593737E-01 -0.498119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603385E-05 0.267902E-04 -0.229475E-03 + Hartree pot. SCF incomplete : -0.362789E-05 -0.412562E-05 -0.846530E-06 + Pulay + GGA : -0.181873E-01 -0.589217E-01 0.497075E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.298244E-03 0.474741E-03 -0.127451E-02 + atom # 501 + Hellmann-Feynman : -0.692063E-06 -0.456569E-01 0.133358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.845093E-08 0.346487E-04 -0.152620E-03 + Hartree pot. SCF incomplete : -0.559470E-06 -0.172089E-05 0.706154E-06 + Pulay + GGA : 0.283028E-06 0.459658E-01 -0.131996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.976956E-06 0.341913E-03 0.120974E-02 + atom # 502 + Hellmann-Feynman : 0.460667E+01 0.265963E+01 -0.527753E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977124E-02 -0.560673E-02 0.169918E-01 + Hartree pot. SCF incomplete : -0.953834E-06 -0.572175E-06 -0.362014E-05 + Pulay + GGA : -0.458832E+01 -0.264891E+01 0.535033E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.858072E-02 0.511676E-02 0.897930E-01 + atom # 503 + Hellmann-Feynman : -0.199512E+00 -0.188714E+00 0.255243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190451E-03 0.235391E-05 0.203923E-02 + Hartree pot. SCF incomplete : 0.111524E-05 -0.197234E-06 0.418860E-05 + Pulay + GGA : 0.198902E+00 0.187135E+00 -0.260385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.799044E-03 -0.157755E-02 -0.309787E-02 + atom # 504 + Hellmann-Feynman : 0.122259E-03 0.109070E+00 -0.247100E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600728E-06 0.147073E-02 -0.128912E-01 + Hartree pot. SCF incomplete : -0.423534E-06 0.581375E-06 -0.129194E-06 + Pulay + GGA : -0.867188E-04 -0.116607E+00 0.252365E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.345164E-04 -0.606565E-02 0.397577E-01 + atom # 505 + Hellmann-Feynman : -0.481546E-03 0.257641E-03 -0.680826E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.875718E-06 0.552940E-04 0.117898E-01 + Hartree pot. SCF incomplete : 0.115473E-06 0.658982E-07 0.292426E-05 + Pulay + GGA : 0.491875E-03 -0.260819E-03 0.685295E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.956828E-05 0.521821E-04 0.564823E-01 + atom # 506 + Hellmann-Feynman : -0.194057E-03 -0.229896E-03 0.991412E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105656E-04 0.179657E-04 -0.529633E+00 + Hartree pot. SCF incomplete : 0.111664E-08 0.111835E-08 -0.147227E-05 + Pulay + GGA : 0.178169E-03 0.240842E-03 -0.936763E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.532165E-05 0.289132E-04 0.168588E-01 + atom # 507 + Hellmann-Feynman : -0.308967E-05 -0.302151E-04 0.139270E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400927E-05 -0.311767E-04 -0.395994E-01 + Hartree pot. SCF incomplete : 0.468193E-07 0.250590E-07 0.242816E-05 + Pulay + GGA : 0.118748E-04 0.136283E-03 -0.137215E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.128412E-04 0.749164E-04 -0.190515E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.8773E-06 + | Change of sum of eigenvalues : 0.1386E-02 eV + | Change of total energy : -0.1901E-07 eV + | Change of forces : 0.3418E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.878 s 555.883 s + | Charge density & force component update : 450.642 s 450.676 s + | Density mixing : 0.065 s 0.019 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.510 s 26.507 s + | Hartree pot. SCF incomplete forces : 18.131 s 18.132 s + | Integration : 25.976 s 25.976 s + | Solution of K.-S. eqns. : 34.372 s 34.378 s + | Total energy evaluation : 0.020 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240614, Time : 123333.159 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999736 + | Charge integration error : -0.0000000264 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.447181E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148420E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.447086E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148485 eV/Angstrom + | Dipole correction potential jump : -0.15886757 eV + Time summed over all CPUs for potential: real work 12434.992 s, elapsed 13422.565 s + | RMS charge density error from multipole expansion : 0.425678E-01 + | Average real-space part of the electrostatic potential : -0.24847736 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11823.005 s, elapsed 13231.945 s + | Time get_set_full_local_matrix_scalapack: 1.946757 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.920 s + Finished solving standard eigenproblem + | Time : 21.628 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434657 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931893 eV (relative to internal zero) + | Occupation number: 1.99958699 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145791 eV (relative to internal zero) + | Occupation number: 0.68289359 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786102 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786399 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.31955228 Ha -13298266.72337890 eV + | XC energy correction : -34227.82286977 Ha -931386.44870710 eV + | XC potential correction : 44477.70774670 Ha 1210300.00717405 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48043779 Ha 25836.67726796 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839808.62693386 Ha -22852355.45391432 eV + | Total energy, T -> 0 : -839808.62710649 Ha -22852355.45861182 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62727912 Ha -22852355.46330933 eV + + Derived energy quantities: + | Kinetic energy : 852310.01738501 Ha 23192535.59626523 eV + | Electrostatic energy : -1657890.82144911 Ha -45113504.60147245 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477334 eV + | Sum of eigenvalues per atom : -26229.32292580 eV + | Total energy (T->0) per atom : -45073.67940555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67941481 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.786287 s + Time summed over all CPUs for getting density from density matrix: real work 18165.518 s, elapsed 20025.830 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.362 s + | Time get_set_full_local_matrix_scalapack: 1.821041 s + Evaluating density matrix + Finished density matrix calculation + | Time : 80.497 s + | Time get_set_full_local_matrix_scalapack: 2.338696 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.251848E-05 0.125769E+00 0.197148E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.644523E-08 -0.149755E-03 0.457713E-02 + Hartree pot. SCF incomplete : -0.652894E-07 -0.160064E-06 -0.158001E-05 + Pulay + GGA : 0.328604E-05 -0.123001E+00 -0.198236E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.695819E-06 0.261829E-02 -0.630354E-02 + atom # 2 + Hellmann-Feynman : 0.892083E-01 0.515984E-01 0.146376E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470763E-03 -0.312644E-03 0.623380E-03 + Hartree pot. SCF incomplete : 0.216269E-06 0.141933E-06 -0.341695E-05 + Pulay + GGA : -0.853323E-01 -0.493612E-01 -0.146945E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.340549E-02 0.192475E-02 -0.562084E-01 + atom # 3 + Hellmann-Feynman : -0.156641E-04 0.162304E+00 -0.152950E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622290E-08 0.372656E-04 -0.447569E-04 + Hartree pot. SCF incomplete : 0.179782E-06 -0.135132E-06 0.391221E-06 + Pulay + GGA : 0.152870E-04 -0.162196E+00 0.144627E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.191107E-06 0.144551E-03 -0.876593E-03 + atom # 4 + Hellmann-Feynman : -0.155628E-04 -0.111745E-04 -0.167338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.738433E-09 -0.907728E-07 -0.145888E-02 + Hartree pot. SCF incomplete : 0.361876E-07 0.214786E-07 0.472201E-06 + Pulay + GGA : 0.150215E-04 -0.307290E-04 0.140715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.504441E-06 -0.419728E-04 -0.280811E-01 + atom # 5 + Hellmann-Feynman : 0.787890E-01 0.454010E-01 -0.726045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292887E-07 0.308363E-06 -0.215600E-03 + Hartree pot. SCF incomplete : 0.113948E-06 0.839482E-07 -0.255439E-05 + Pulay + GGA : -0.757933E-01 -0.437032E-01 0.697059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.299577E-02 0.169816E-02 -0.292048E-01 + atom # 6 + Hellmann-Feynman : -0.710687E-05 0.664048E-02 0.536910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265669E-07 0.934654E-05 0.120606E-03 + Hartree pot. SCF incomplete : 0.260556E-06 0.948886E-06 0.477043E-06 + Pulay + GGA : 0.722623E-05 -0.679470E-02 -0.538149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.353358E-06 -0.143922E-03 -0.111798E-02 + atom # 7 + Hellmann-Feynman : -0.219412E-04 -0.653800E-04 0.556477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539858E-08 0.518521E-06 0.241265E-03 + Hartree pot. SCF incomplete : -0.674977E-07 -0.712567E-07 -0.542489E-06 + Pulay + GGA : 0.218382E-04 0.659437E-04 -0.557662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.175864E-06 0.101093E-05 -0.944673E-03 + atom # 8 + Hellmann-Feynman : 0.363378E-01 0.208934E-01 -0.526592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.986619E-05 0.582924E-05 -0.132689E-03 + Hartree pot. SCF incomplete : 0.217366E-05 0.124985E-05 0.303408E-05 + Pulay + GGA : -0.363841E-01 -0.209179E-01 0.524446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.342080E-04 -0.173681E-04 -0.227626E-02 + atom # 9 + Hellmann-Feynman : -0.171826E-04 0.204793E+00 0.687129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.792582E-08 -0.693890E-05 0.353692E-03 + Hartree pot. SCF incomplete : 0.992954E-06 0.971339E-06 -0.194212E-05 + Pulay + GGA : 0.166632E-04 -0.205362E+00 -0.684769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.481468E-06 -0.575059E-03 0.271237E-02 + atom # 10 + Hellmann-Feynman : -0.649702E-05 -0.394224E-04 -0.417152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777712E-08 0.353737E-06 -0.237419E-03 + Hartree pot. SCF incomplete : -0.587213E-07 -0.208832E-07 0.115740E-05 + Pulay + GGA : 0.638981E-05 0.262502E-04 0.416762E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.173717E-06 -0.128393E-04 -0.626173E-03 + atom # 11 + Hellmann-Feynman : 0.396286E-01 0.228537E-01 0.133419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274443E-04 -0.163570E-04 -0.153889E-03 + Hartree pot. SCF incomplete : 0.208456E-05 0.120964E-05 0.153880E-05 + Pulay + GGA : -0.399360E-01 -0.230277E-01 -0.132071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : -0.332733E-03 -0.189114E-03 0.119580E-02 + atom # 12 + Hellmann-Feynman : 0.257539E-03 -0.531905E+01 -0.527591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195477E-05 0.112892E-01 0.169846E-01 + Hartree pot. SCF incomplete : 0.164723E-06 0.119625E-06 -0.288062E-05 + Pulay + GGA : -0.383676E-03 0.529781E+01 0.534875E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.124017E-03 -0.994780E-02 0.898164E-01 + atom # 13 + Hellmann-Feynman : -0.731036E-04 -0.337633E-03 0.599586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134140E-06 0.176021E-05 0.163113E-02 + Hartree pot. SCF incomplete : 0.143934E-06 0.662431E-07 0.389644E-05 + Pulay + GGA : 0.750126E-04 0.311509E-03 -0.600860E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.191871E-05 -0.242976E-04 0.361077E-03 + atom # 14 + Hellmann-Feynman : -0.944886E-01 -0.548673E-01 -0.247074E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121696E-02 -0.690468E-03 -0.128599E-01 + Hartree pot. SCF incomplete : 0.209711E-06 0.125395E-06 -0.217220E-06 + Pulay + GGA : 0.100996E+00 0.585590E-01 0.252340E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.529054E-02 0.300139E-02 0.397991E-01 + atom # 15 + Hellmann-Feynman : -0.105195E+00 0.112164E+00 0.198037E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189816E-03 -0.240939E-03 0.488234E-02 + Hartree pot. SCF incomplete : -0.497004E-06 0.237544E-06 -0.186766E-05 + Pulay + GGA : 0.100915E+00 -0.107094E+00 -0.198943E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.409068E-02 0.482884E-02 -0.417917E-02 + atom # 16 + Hellmann-Feynman : -0.724662E-05 0.128913E+00 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374658E-07 -0.737739E-03 -0.968396E-03 + Hartree pot. SCF incomplete : -0.355952E-08 0.100184E-05 -0.367162E-05 + Pulay + GGA : 0.656429E-05 -0.122546E+00 -0.144726E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.648423E-06 0.563010E-02 -0.611130E-01 + atom # 17 + Hellmann-Feynman : -0.703563E-01 -0.252318E-01 -0.713425E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149661E-04 0.225000E-04 -0.702055E-05 + Hartree pot. SCF incomplete : -0.129935E-06 0.922913E-07 0.755457E-06 + Pulay + GGA : 0.702801E-01 0.251368E-01 0.706324E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.613545E-04 -0.723854E-04 -0.716406E-03 + atom # 18 + Hellmann-Feynman : -0.621418E-01 0.488721E-01 -0.185472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449817E-05 0.193748E-04 -0.147370E-02 + Hartree pot. SCF incomplete : 0.817400E-07 -0.672190E-07 0.645752E-06 + Pulay + GGA : 0.599128E-01 -0.462639E-01 0.154186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.223342E-02 0.262743E-02 -0.327592E-01 + atom # 19 + Hellmann-Feynman : -0.882067E-05 0.347921E-02 -0.666128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881985E-08 0.197816E-04 -0.206099E-03 + Hartree pot. SCF incomplete : 0.293914E-06 0.156766E-06 -0.169678E-05 + Pulay + GGA : 0.826811E-05 -0.234297E-02 0.638884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.267463E-06 0.115617E-02 -0.274512E-01 + atom # 20 + Hellmann-Feynman : -0.620998E-01 -0.698349E-01 0.495019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530416E-05 -0.360495E-05 0.114167E-03 + Hartree pot. SCF incomplete : -0.131577E-05 -0.881556E-06 0.294183E-06 + Pulay + GGA : 0.621296E-01 0.694933E-01 -0.496410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : 0.338001E-04 -0.346101E-03 -0.127672E-02 + atom # 21 + Hellmann-Feynman : -0.296257E-01 0.191459E-01 0.490771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485189E-05 -0.552751E-05 0.208661E-03 + Hartree pot. SCF incomplete : 0.143938E-06 -0.400331E-06 -0.259473E-06 + Pulay + GGA : 0.296827E-01 -0.191272E-01 -0.492001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.522909E-04 0.127990E-04 -0.102086E-02 + atom # 22 + Hellmann-Feynman : -0.122971E-05 -0.456885E-01 -0.505151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.816221E-08 -0.105939E-04 -0.126489E-03 + Hartree pot. SCF incomplete : 0.106575E-06 0.747591E-06 0.218650E-05 + Pulay + GGA : 0.911176E-06 0.456218E-01 0.503175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.220122E-06 -0.765655E-04 -0.210074E-02 + atom # 23 + Hellmann-Feynman : 0.945702E-01 0.155672E-01 0.796398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119311E-06 -0.220052E-04 0.340001E-03 + Hartree pot. SCF incomplete : 0.691583E-06 0.230876E-06 -0.172804E-05 + Pulay + GGA : -0.946542E-01 -0.161243E-01 -0.797390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.832030E-04 -0.578822E-03 -0.653091E-03 + atom # 24 + Hellmann-Feynman : 0.421107E-01 -0.457180E-01 -0.498077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248379E-04 -0.793507E-05 -0.230276E-03 + Hartree pot. SCF incomplete : -0.117984E-05 0.145901E-05 0.101225E-05 + Pulay + GGA : -0.418532E-01 0.452445E-01 0.497018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.281135E-03 -0.479903E-03 -0.128788E-02 + atom # 25 + Hellmann-Feynman : 0.102240E-04 -0.707833E-01 0.787804E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229540E-07 -0.236855E-04 -0.166313E-03 + Hartree pot. SCF incomplete : -0.932633E-06 -0.701614E-06 0.239980E-05 + Pulay + GGA : -0.874781E-05 0.694905E-01 -0.783689E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.520653E-06 -0.131727E-02 0.247575E-03 + atom # 26 + Hellmann-Feynman : 0.205136E+00 -0.394193E+00 -0.145457E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197325E-02 -0.609249E-03 0.469578E-02 + Hartree pot. SCF incomplete : 0.123680E-06 -0.449752E-06 -0.267762E-06 + Pulay + GGA : -0.211402E+00 0.404357E+00 0.146223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.429196E-02 0.955395E-02 0.813122E-01 + atom # 27 + Hellmann-Feynman : -0.638563E-01 0.266696E+00 0.255354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943235E-04 0.168301E-03 0.204550E-02 + Hartree pot. SCF incomplete : 0.324935E-06 -0.611369E-06 0.281348E-05 + Pulay + GGA : 0.627798E-01 -0.265348E+00 -0.260465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.981890E-03 0.151529E-02 -0.306307E-02 + atom # 28 + Hellmann-Feynman : 0.555576E-04 -0.922555E+00 -0.120654E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152941E-05 -0.373762E-04 -0.478782E-02 + Hartree pot. SCF incomplete : 0.206229E-06 0.354802E-06 0.322844E-06 + Pulay + GGA : -0.322553E-04 0.928519E+00 0.126083E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.250380E-04 0.592750E-02 0.494999E-01 + atom # 29 + Hellmann-Feynman : 0.598325E-02 0.196260E-01 0.192340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214445E-03 -0.468211E-04 0.532570E-02 + Hartree pot. SCF incomplete : -0.381076E-06 0.143373E-06 -0.473458E-06 + Pulay + GGA : -0.622690E-02 -0.194098E-01 -0.193184E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.295882E-04 0.169481E-03 -0.311631E-02 + atom # 30 + Hellmann-Feynman : -0.234067E-01 0.140306E+00 0.143792E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488091E-04 -0.752800E-03 -0.197245E-02 + Hartree pot. SCF incomplete : 0.532250E-06 0.271064E-07 -0.268933E-05 + Pulay + GGA : 0.216708E-01 -0.135052E+00 -0.144444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.168655E-02 0.450116E-02 -0.672235E-01 + atom # 31 + Hellmann-Feynman : 0.654693E-01 -0.199229E-01 -0.114547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103977E-04 0.770142E-05 0.139053E-04 + Hartree pot. SCF incomplete : 0.173172E-06 -0.125881E-07 0.139623E-05 + Pulay + GGA : -0.653963E-01 0.198549E-01 0.113898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.836311E-04 -0.602864E-04 -0.634161E-03 + atom # 32 + Hellmann-Feynman : -0.310177E-01 0.480401E-01 -0.207364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281660E-04 0.135565E-04 -0.145728E-02 + Hartree pot. SCF incomplete : -0.441145E-07 -0.151879E-06 0.675802E-06 + Pulay + GGA : 0.294594E-01 -0.469143E-01 0.177656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.158646E-02 0.113916E-02 -0.311639E-01 + atom # 33 + Hellmann-Feynman : -0.756015E-02 0.743691E-01 -0.691618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348460E-06 -0.200890E-05 -0.190265E-03 + Hartree pot. SCF incomplete : 0.449892E-06 0.566753E-07 -0.176100E-05 + Pulay + GGA : 0.861857E-02 -0.726519E-01 0.665575E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.105922E-02 0.171528E-02 -0.262350E-01 + atom # 34 + Hellmann-Feynman : 0.334666E-01 0.146158E-01 0.531319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287109E-05 0.189012E-04 0.858169E-04 + Hartree pot. SCF incomplete : 0.923331E-06 -0.425611E-06 0.165613E-06 + Pulay + GGA : -0.332856E-01 -0.147294E-01 -0.533215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.179068E-03 -0.951263E-04 -0.180987E-02 + atom # 35 + Hellmann-Feynman : 0.118009E-01 -0.874716E-02 0.444914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163560E-05 -0.168577E-04 0.176272E-03 + Hartree pot. SCF incomplete : -0.479364E-06 0.292820E-06 0.126227E-06 + Pulay + GGA : -0.119243E-01 0.864340E-02 -0.446247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.125543E-03 -0.120324E-03 -0.115708E-02 + atom # 36 + Hellmann-Feynman : -0.503800E-01 0.379930E-01 -0.456957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152248E-05 -0.513175E-05 -0.109811E-03 + Hartree pot. SCF incomplete : 0.598253E-06 -0.266702E-06 0.184382E-05 + Pulay + GGA : 0.503623E-01 -0.380691E-01 0.454661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.186203E-04 -0.814995E-04 -0.240343E-02 + atom # 37 + Hellmann-Feynman : 0.700494E-01 -0.109763E+00 0.608213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.601044E-05 -0.940275E-05 0.265917E-03 + Hartree pot. SCF incomplete : 0.138222E-05 0.410663E-06 -0.207042E-05 + Pulay + GGA : -0.695973E-01 0.109267E+00 -0.610920E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.459544E-03 -0.505134E-03 -0.244297E-02 + atom # 38 + Hellmann-Feynman : -0.121239E-01 0.568280E-01 -0.482736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131658E-05 -0.992543E-05 -0.220380E-03 + Hartree pot. SCF incomplete : 0.760125E-06 -0.168444E-05 0.139388E-05 + Pulay + GGA : 0.120493E-01 -0.571222E-01 0.480477E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.725118E-04 -0.305900E-03 -0.247835E-02 + atom # 39 + Hellmann-Feynman : -0.101592E+00 0.463769E-01 0.128159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217407E-04 0.365159E-05 -0.138192E-03 + Hartree pot. SCF incomplete : -0.960194E-06 -0.593299E-06 0.237297E-05 + Pulay + GGA : 0.101534E+00 -0.472117E-01 -0.129665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.805883E-04 -0.831684E-03 -0.164126E-02 + atom # 40 + Hellmann-Feynman : 0.185190E-01 -0.113081E+00 -0.142149E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114637E-03 0.762705E-04 0.637316E-02 + Hartree pot. SCF incomplete : -0.307641E-06 -0.157517E-06 -0.833910E-06 + Pulay + GGA : -0.192622E-01 0.113071E+00 0.142950E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.858178E-03 0.655398E-04 0.865196E-01 + atom # 41 + Hellmann-Feynman : 0.942600E-01 -0.181463E+00 0.270408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175728E-04 -0.159443E-04 0.185310E-02 + Hartree pot. SCF incomplete : -0.743701E-07 0.958092E-06 0.175438E-05 + Pulay + GGA : -0.945292E-01 0.181037E+00 -0.276104E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.286843E-03 -0.440885E-03 -0.384109E-02 + atom # 42 + Hellmann-Feynman : 0.274038E-01 -0.942775E-01 -0.211335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.929364E-03 0.988594E-03 -0.694902E-02 + Hartree pot. SCF incomplete : 0.100260E-06 0.163925E-06 0.807047E-06 + Pulay + GGA : -0.290048E-01 0.942217E-01 0.217618E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.671549E-03 0.932999E-03 0.558789E-01 + atom # 43 + Hellmann-Feynman : 0.198369E-01 -0.438964E-02 0.192349E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829835E-04 0.180765E-03 0.532557E-02 + Hartree pot. SCF incomplete : -0.821944E-07 -0.406128E-06 -0.484295E-06 + Pulay + GGA : -0.197678E-01 0.406657E-02 -0.193193E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.151974E-03 -0.142703E-03 -0.310971E-02 + atom # 44 + Hellmann-Feynman : 0.520293E-01 0.301490E-01 0.142793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203842E-03 -0.158464E-03 -0.299058E-02 + Hartree pot. SCF incomplete : -0.156621E-06 -0.868182E-07 -0.764621E-06 + Pulay + GGA : -0.502992E-01 -0.291507E-01 -0.143467E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.152603E-02 0.839763E-03 -0.703757E-01 + atom # 45 + Hellmann-Feynman : 0.154743E-01 0.666798E-01 -0.114501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113258E-04 0.650585E-05 0.138918E-04 + Hartree pot. SCF incomplete : 0.879303E-07 0.149786E-06 0.141500E-05 + Pulay + GGA : -0.154981E-01 -0.665814E-01 0.113850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.123425E-04 0.104967E-03 -0.635713E-03 + atom # 46 + Hellmann-Feynman : -0.326457E-01 -0.188528E-01 -0.191022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164652E-06 -0.127323E-06 -0.143909E-02 + Hartree pot. SCF incomplete : 0.487204E-07 0.116551E-07 0.112425E-06 + Pulay + GGA : 0.303285E-01 0.174713E-01 0.163915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.231731E-02 -0.138168E-02 -0.285461E-01 + atom # 47 + Hellmann-Feynman : 0.155254E-01 0.893496E-02 -0.782312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504604E-05 -0.250501E-05 -0.171302E-03 + Hartree pot. SCF incomplete : 0.516429E-06 0.296134E-06 -0.168489E-05 + Pulay + GGA : -0.143455E-01 -0.828446E-02 0.755023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.117537E-02 0.648294E-03 -0.274627E-01 + atom # 48 + Hellmann-Feynman : 0.293300E-01 0.217143E-01 0.531309E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146143E-04 -0.111163E-04 0.859883E-04 + Hartree pot. SCF incomplete : 0.137074E-06 0.979210E-06 0.171711E-06 + Pulay + GGA : -0.293538E-01 -0.214850E-01 -0.533199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.906058E-05 0.219245E-03 -0.180339E-02 + atom # 49 + Hellmann-Feynman : -0.255876E-01 -0.147463E-01 0.453473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.639981E-05 -0.285857E-05 0.205528E-03 + Hartree pot. SCF incomplete : -0.251406E-06 -0.134142E-06 0.363369E-06 + Pulay + GGA : 0.253913E-01 0.146364E-01 -0.454691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.202968E-03 -0.112965E-03 -0.101214E-02 + atom # 50 + Hellmann-Feynman : 0.101588E+00 0.586830E-01 -0.465931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881599E-05 -0.458904E-05 -0.104952E-03 + Hartree pot. SCF incomplete : 0.201934E-05 0.113891E-05 0.319215E-05 + Pulay + GGA : -0.101478E+00 -0.586145E-01 0.463609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.103098E-03 0.650284E-04 -0.242409E-02 + atom # 51 + Hellmann-Feynman : -0.600823E-01 0.115488E+00 0.608319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.495654E-05 0.902406E-05 0.265368E-03 + Hartree pot. SCF incomplete : 0.104327E-05 0.969534E-06 -0.201933E-05 + Pulay + GGA : 0.598390E-01 -0.114806E+00 -0.611040E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.247279E-03 0.692301E-03 -0.245724E-02 + atom # 52 + Hellmann-Feynman : 0.409518E-01 0.237411E-01 -0.460914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180341E-04 0.957264E-05 -0.280598E-03 + Hartree pot. SCF incomplete : -0.879574E-07 -0.674898E-07 0.159319E-05 + Pulay + GGA : -0.409508E-01 -0.237107E-01 0.457798E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : 0.189603E-04 0.398913E-04 -0.339433E-02 + atom # 53 + Hellmann-Feynman : 0.318221E-01 0.184256E-01 0.156356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281047E-05 -0.293139E-05 -0.145844E-03 + Hartree pot. SCF incomplete : 0.245064E-05 0.140077E-05 0.121137E-05 + Pulay + GGA : -0.315778E-01 -0.182529E-01 -0.158313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.243955E-03 0.171183E-03 -0.210143E-02 + atom # 54 + Hellmann-Feynman : -0.885849E-01 0.724470E-01 -0.142147E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222698E-04 -0.793915E-04 0.635824E-02 + Hartree pot. SCF incomplete : -0.295484E-06 -0.183874E-06 -0.818443E-06 + Pulay + GGA : 0.881763E-01 -0.730699E-01 0.142948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.431175E-03 -0.702499E-03 0.865322E-01 + atom # 55 + Hellmann-Feynman : 0.241432E-01 0.138094E-01 0.185821E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.364587E-04 -0.220184E-04 0.200408E-02 + Hartree pot. SCF incomplete : 0.182383E-06 0.100847E-06 0.315406E-05 + Pulay + GGA : -0.236186E-01 -0.134860E-01 -0.193784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.488323E-03 0.301468E-03 -0.595546E-02 + atom # 56 + Hellmann-Feynman : -0.389283E-01 -0.226900E-01 -0.176307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503888E-03 0.301260E-03 -0.657775E-02 + Hartree pot. SCF incomplete : 0.169493E-06 0.110348E-06 0.406135E-06 + Pulay + GGA : 0.384242E-01 0.223586E-01 0.182501E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.477850E-07 -0.299453E-04 0.553550E-01 + atom # 57 + Hellmann-Feynman : 0.443527E-01 -0.146958E+00 0.198038E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.974392E-04 0.256325E-03 0.488242E-02 + Hartree pot. SCF incomplete : -0.532114E-07 -0.550789E-06 -0.187696E-05 + Pulay + GGA : -0.421014E-01 0.140712E+00 -0.198944E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.215380E-02 -0.598973E-02 -0.417989E-02 + atom # 58 + Hellmann-Feynman : 0.109802E+00 -0.901675E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592256E-03 0.357185E-03 -0.197255E-02 + Hartree pot. SCF incomplete : 0.294018E-06 0.438333E-06 -0.268152E-05 + Pulay + GGA : -0.106121E+00 0.860372E-01 -0.144444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.308947E-02 -0.377276E-02 -0.672263E-01 + atom # 59 + Hellmann-Feynman : -0.570997E-01 -0.483308E-01 -0.713156E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264478E-04 0.303760E-05 -0.686777E-05 + Hartree pot. SCF incomplete : -0.961293E-08 -0.151616E-06 0.775335E-06 + Pulay + GGA : 0.569770E-01 0.483122E-01 0.706044E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.961911E-04 -0.157359E-04 -0.717259E-03 + atom # 60 + Hellmann-Feynman : 0.259585E-01 -0.508281E-01 -0.207442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220524E-05 -0.312384E-04 -0.145713E-02 + Hartree pot. SCF incomplete : -0.164953E-06 0.283745E-07 0.672592E-06 + Pulay + GGA : -0.257316E-01 0.488548E-01 0.177733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.224517E-03 -0.200451E-02 -0.311654E-01 + atom # 61 + Hellmann-Feynman : 0.606332E-01 -0.437169E-01 -0.691693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189170E-05 0.203141E-05 -0.190206E-03 + Hartree pot. SCF incomplete : 0.281843E-06 0.350311E-06 -0.174669E-05 + Pulay + GGA : -0.585895E-01 0.437306E-01 0.665647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.204200E-02 0.160893E-04 -0.262376E-01 + atom # 62 + Hellmann-Feynman : -0.916079E-01 -0.188417E-01 0.495013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247368E-06 0.744620E-05 0.115002E-03 + Hartree pot. SCF incomplete : -0.144818E-05 -0.683327E-06 0.284669E-06 + Pulay + GGA : 0.913059E-01 0.190489E-01 -0.496397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.303672E-03 0.214020E-03 -0.126911E-02 + atom # 63 + Hellmann-Feynman : -0.173626E-02 0.146539E-01 0.444915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155849E-04 0.823249E-05 0.176692E-03 + Hartree pot. SCF incomplete : -0.130499E-07 -0.550647E-06 0.137891E-06 + Pulay + GGA : 0.157807E-02 -0.147049E-01 -0.446249E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.173791E-03 -0.433831E-04 -0.115723E-02 + atom # 64 + Hellmann-Feynman : 0.772281E-02 -0.626054E-01 -0.456986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.503404E-05 0.150874E-05 -0.109666E-03 + Hartree pot. SCF incomplete : 0.692629E-07 0.651880E-06 0.189119E-05 + Pulay + GGA : -0.780928E-02 0.626352E-01 0.454694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.914288E-04 0.319248E-04 -0.240018E-02 + atom # 65 + Hellmann-Feynman : 0.607884E-01 0.740440E-01 0.796418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220658E-04 0.146248E-04 0.337267E-03 + Hartree pot. SCF incomplete : 0.557576E-06 0.492767E-06 -0.171664E-05 + Pulay + GGA : -0.613673E-01 -0.738227E-01 -0.797398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : -0.600437E-03 0.236467E-03 -0.644722E-03 + atom # 66 + Hellmann-Feynman : 0.430816E-01 -0.388637E-01 -0.482773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722668E-05 0.653333E-05 -0.219979E-03 + Hartree pot. SCF incomplete : -0.112568E-05 0.147301E-05 0.141976E-05 + Pulay + GGA : -0.434059E-01 0.389731E-01 0.480532E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.332678E-03 0.117410E-03 -0.246013E-02 + atom # 67 + Hellmann-Feynman : -0.106025E-01 -0.111217E+00 0.128175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856337E-05 -0.202478E-04 -0.139677E-03 + Hartree pot. SCF incomplete : -0.983191E-06 -0.512378E-06 0.237840E-05 + Pulay + GGA : 0.980235E-02 0.111595E+00 -0.129672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.809643E-03 0.357105E-03 -0.163455E-02 + atom # 68 + Hellmann-Feynman : -0.239048E+00 0.374265E+00 -0.145450E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465571E-03 0.207537E-02 0.467458E-02 + Hartree pot. SCF incomplete : -0.315150E-06 0.313206E-06 -0.260842E-06 + Pulay + GGA : 0.244651E+00 -0.384666E+00 0.146217E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.606800E-02 -0.832593E-02 0.813806E-01 + atom # 69 + Hellmann-Feynman : -0.110053E+00 0.172348E+00 0.270577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206790E-04 -0.100269E-04 0.185113E-02 + Hartree pot. SCF incomplete : 0.780083E-06 -0.534744E-06 0.175612E-05 + Pulay + GGA : 0.109510E+00 -0.172308E+00 -0.276297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.562795E-03 0.289013E-04 -0.386672E-02 + atom # 70 + Hellmann-Feynman : -0.678603E-01 0.705612E-01 -0.211329E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130332E-02 0.336851E-03 -0.696221E-02 + Hartree pot. SCF incomplete : 0.202370E-06 -0.173231E-08 0.807751E-06 + Pulay + GGA : 0.670279E-01 -0.719627E-01 0.217610E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.471032E-03 -0.106459E-02 0.558485E-01 + atom # 71 + Hellmann-Feynman : 0.108830E+00 -0.626644E-01 0.197146E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113427E-03 0.464814E-04 0.457727E-02 + Hartree pot. SCF incomplete : -0.164402E-06 0.222369E-07 -0.158183E-05 + Pulay + GGA : -0.106428E+00 0.612756E-01 -0.198234E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.228793E-02 -0.134237E-02 -0.630662E-02 + atom # 72 + Hellmann-Feynman : 0.111577E+00 -0.643364E-01 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604040E-03 0.307829E-03 -0.968466E-03 + Hartree pot. SCF incomplete : 0.863107E-06 -0.511282E-06 -0.367278E-05 + Pulay + GGA : -0.106067E+00 0.611494E-01 -0.144726E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.490646E-02 -0.287976E-02 -0.611147E-01 + atom # 73 + Hellmann-Feynman : 0.140570E+00 -0.811902E-01 -0.153022E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317431E-04 -0.175518E-04 -0.445834E-04 + Hartree pot. SCF incomplete : -0.341366E-07 0.216134E-06 0.410360E-06 + Pulay + GGA : -0.140480E+00 0.811367E-01 0.144707E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.122109E-03 -0.708211E-04 -0.875656E-03 + atom # 74 + Hellmann-Feynman : 0.112856E-01 -0.783021E-01 -0.185403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146536E-04 -0.136640E-04 -0.147355E-02 + Hartree pot. SCF incomplete : -0.344458E-07 0.115971E-06 0.633754E-06 + Pulay + GGA : -0.101028E-01 0.750034E-01 0.154119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.119740E-02 -0.331231E-02 -0.327569E-01 + atom # 75 + Hellmann-Feynman : 0.297147E-02 -0.178290E-02 -0.666123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166747E-04 -0.925900E-05 -0.205863E-03 + Hartree pot. SCF incomplete : 0.270263E-06 0.164077E-06 -0.169959E-05 + Pulay + GGA : -0.196048E-02 0.116978E-02 0.638880E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.102794E-02 -0.622219E-03 -0.274507E-01 + atom # 76 + Hellmann-Feynman : 0.579681E-02 -0.333464E-02 0.536968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.777076E-05 -0.365570E-05 0.120877E-03 + Hartree pot. SCF incomplete : 0.940923E-06 -0.294297E-06 0.472697E-06 + Pulay + GGA : -0.593539E-02 0.340691E-02 -0.538203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.129862E-03 0.683242E-04 -0.111432E-02 + atom # 77 + Hellmann-Feynman : 0.182718E-02 -0.352289E-01 0.490748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733748E-05 -0.345357E-06 0.209224E-03 + Hartree pot. SCF incomplete : -0.286361E-06 0.317460E-06 -0.266274E-06 + Pulay + GGA : -0.178633E-02 0.352704E-01 -0.491973E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.332229E-04 0.415201E-04 -0.101588E-02 + atom # 78 + Hellmann-Feynman : -0.396214E-01 0.229204E-01 -0.505191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890371E-05 0.560177E-05 -0.126079E-03 + Hartree pot. SCF incomplete : 0.670958E-06 -0.263823E-06 0.213020E-05 + Pulay + GGA : 0.395574E-01 -0.228841E-01 0.503219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.722398E-04 0.416423E-04 -0.209629E-02 + atom # 79 + Hellmann-Feynman : 0.177526E+00 -0.102592E+00 0.687096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719063E-05 0.753223E-05 0.354533E-03 + Hartree pot. SCF incomplete : 0.136542E-05 0.379283E-06 -0.197293E-05 + Pulay + GGA : -0.178037E+00 0.102850E+00 -0.684711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : -0.516132E-03 0.266168E-03 0.273810E-02 + atom # 80 + Hellmann-Feynman : -0.185160E-01 0.593705E-01 -0.498130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605553E-05 0.267996E-04 -0.229470E-03 + Hartree pot. SCF incomplete : 0.715051E-06 -0.172148E-05 0.960518E-06 + Pulay + GGA : 0.182086E-01 -0.589212E-01 0.497085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.300659E-03 0.474360E-03 -0.127383E-02 + atom # 81 + Hellmann-Feynman : -0.613258E-01 0.354427E-01 0.787187E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205842E-04 0.125646E-04 -0.165277E-03 + Hartree pot. SCF incomplete : -0.106846E-05 -0.436371E-06 0.240830E-05 + Pulay + GGA : 0.601616E-01 -0.348015E-01 -0.783029E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.118588E-02 0.653371E-03 0.252943E-03 + atom # 82 + Hellmann-Feynman : -0.460694E+01 0.266009E+01 -0.527688E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.976841E-02 -0.560282E-02 0.169873E-01 + Hartree pot. SCF incomplete : 0.180551E-06 0.929812E-07 -0.288681E-05 + Pulay + GGA : 0.458857E+01 -0.264950E+01 0.534977E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.860431E-02 0.498733E-02 0.898743E-01 + atom # 83 + Hellmann-Feynman : 0.199491E+00 -0.188761E+00 0.255263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190399E-03 0.242535E-05 0.203932E-02 + Hartree pot. SCF incomplete : -0.387559E-06 0.574640E-06 0.280071E-05 + Pulay + GGA : -0.198878E+00 0.187180E+00 -0.260401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.802105E-03 -0.157750E-02 -0.309616E-02 + atom # 84 + Hellmann-Feynman : -0.798660E+00 0.460878E+00 -0.120623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353437E-04 0.429424E-04 -0.478671E-02 + Hartree pot. SCF incomplete : 0.416201E-06 0.727244E-08 0.331712E-06 + Pulay + GGA : 0.803852E+00 -0.463883E+00 0.126048E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.515685E-02 -0.296214E-02 0.494621E-01 + atom # 85 + Hellmann-Feynman : 0.146247E+00 0.845436E-01 0.195926E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328009E-03 -0.208151E-03 0.485711E-02 + Hartree pot. SCF incomplete : 0.405633E-08 -0.123085E-07 -0.125465E-05 + Pulay + GGA : -0.139918E+00 -0.808922E-01 -0.197047E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.600138E-02 0.344328E-02 -0.635199E-02 + atom # 86 + Hellmann-Feynman : 0.157610E+00 -0.240665E-01 0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.716172E-03 -0.196101E-03 -0.118547E-02 + Hartree pot. SCF incomplete : 0.304658E-06 0.574483E-07 -0.254551E-05 + Pulay + GGA : -0.150579E+00 0.234882E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.631504E-02 -0.774382E-03 -0.624490E-01 + atom # 87 + Hellmann-Feynman : -0.110546E-01 -0.636584E-02 -0.510568E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262515E-04 0.156157E-04 -0.134183E-04 + Hartree pot. SCF incomplete : 0.216804E-06 0.130454E-06 0.167168E-07 + Pulay + GGA : 0.110606E-01 0.637112E-02 0.503836E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.325017E-04 0.210233E-04 -0.686630E-03 + atom # 88 + Hellmann-Feynman : 0.733648E-01 0.293333E-01 -0.185484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191429E-04 -0.592631E-05 -0.147374E-02 + Hartree pot. SCF incomplete : -0.355441E-06 -0.384111E-08 0.694102E-06 + Pulay + GGA : -0.699568E-01 -0.287712E-01 0.154196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.342676E-02 0.556220E-03 -0.327603E-01 + atom # 89 + Hellmann-Feynman : 0.544090E-01 -0.145517E-01 -0.667380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232975E-04 0.113214E-04 -0.209532E-03 + Hartree pot. SCF incomplete : 0.270243E-06 0.341597E-06 -0.105418E-05 + Pulay + GGA : -0.524091E-01 0.139542E-01 0.643145E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.202347E-02 -0.585816E-03 -0.244452E-01 + atom # 90 + Hellmann-Feynman : -0.821938E-01 -0.475000E-01 0.512831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863235E-05 0.492042E-05 0.125316E-03 + Hartree pot. SCF incomplete : -0.242151E-05 -0.142648E-05 -0.473202E-06 + Pulay + GGA : 0.817792E-01 0.472649E-01 -0.514173E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.408366E-03 -0.231623E-03 -0.121722E-02 + atom # 91 + Hellmann-Feynman : 0.313901E-01 0.160303E-01 0.490765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237736E-05 0.748586E-05 0.208928E-03 + Hartree pot. SCF incomplete : 0.272790E-06 -0.431335E-06 0.747410E-06 + Pulay + GGA : -0.314072E-01 -0.160853E-01 -0.491993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.191605E-04 -0.479528E-04 -0.101828E-02 + atom # 92 + Hellmann-Feynman : -0.149504E-01 -0.699143E-01 -0.486840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869219E-05 0.125611E-04 -0.111649E-03 + Hartree pot. SCF incomplete : -0.104534E-05 -0.478202E-07 0.702528E-06 + Pulay + GGA : 0.147683E-01 0.697850E-01 0.484652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.191897E-03 -0.116828E-03 -0.229807E-02 + atom # 93 + Hellmann-Feynman : 0.403975E-01 0.232108E-01 0.816285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165402E-05 0.522614E-06 0.255600E-03 + Hartree pot. SCF incomplete : 0.121466E-06 0.790011E-07 -0.343376E-05 + Pulay + GGA : -0.400877E-01 -0.230311E-01 -0.816234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.311601E-03 0.180361E-03 0.302486E-03 + atom # 94 + Hellmann-Feynman : -0.606852E-01 -0.136632E-01 -0.498094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186602E-04 -0.182817E-04 -0.230358E-03 + Hartree pot. SCF incomplete : 0.438237E-05 0.107122E-05 0.131127E-05 + Pulay + GGA : 0.601237E-01 0.136828E-01 0.497030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.575792E-03 0.244556E-05 -0.129289E-02 + atom # 95 + Hellmann-Feynman : -0.102168E-01 -0.334144E-01 0.160914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155158E-04 0.524541E-05 -0.182397E-03 + Hartree pot. SCF incomplete : 0.999062E-06 -0.128854E-06 0.173510E-05 + Pulay + GGA : 0.976337E-02 0.335531E-01 -0.162025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : -0.436912E-03 0.143835E-03 -0.129233E-02 + atom # 96 + Hellmann-Feynman : -0.999724E+00 -0.576403E+00 -0.136420E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.528915E-02 -0.300626E-02 0.598682E-02 + Hartree pot. SCF incomplete : 0.842702E-06 0.474583E-06 -0.185944E-05 + Pulay + GGA : 0.101082E+01 0.582751E+00 0.137187E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.580729E-02 0.334239E-02 0.827070E-01 + atom # 97 + Hellmann-Feynman : 0.263086E+00 -0.784291E-01 0.255412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.963210E-04 -0.164054E-03 0.203555E-02 + Hartree pot. SCF incomplete : -0.100985E-06 -0.472628E-06 0.197821E-05 + Pulay + GGA : -0.261396E+00 0.786647E-01 -0.260510E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.178628E-02 0.710395E-04 -0.306123E-02 + atom # 98 + Hellmann-Feynman : -0.259579E+00 -0.313589E-01 -0.197855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363462E-03 -0.192676E-02 -0.851209E-02 + Hartree pot. SCF incomplete : 0.424171E-06 0.545659E-06 0.180179E-05 + Pulay + GGA : 0.260365E+00 0.342760E-01 0.204455E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.422890E-03 0.990830E-03 0.574933E-01 + atom # 99 + Hellmann-Feynman : 0.105184E+00 0.112175E+00 0.198035E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189886E-03 -0.240942E-03 0.488231E-02 + Hartree pot. SCF incomplete : 0.286051E-07 0.250752E-06 -0.205943E-05 + Pulay + GGA : -0.100903E+00 -0.107106E+00 -0.198941E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.409078E-02 0.482870E-02 -0.417909E-02 + atom # 100 + Hellmann-Feynman : 0.579058E-01 0.148654E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492401E-03 -0.583044E-03 -0.118549E-02 + Hartree pot. SCF incomplete : 0.196567E-06 0.239398E-06 -0.253126E-05 + Pulay + GGA : -0.548903E-01 -0.142273E+00 -0.145221E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.252331E-02 0.579780E-02 -0.624550E-01 + atom # 101 + Hellmann-Feynman : 0.703552E-01 -0.252231E-01 -0.713304E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149578E-04 0.225071E-04 -0.700692E-05 + Hartree pot. SCF incomplete : 0.365773E-06 0.906526E-07 -0.248186E-07 + Pulay + GGA : -0.702788E-01 0.251278E-01 0.706194E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.617791E-04 -0.726744E-04 -0.718053E-03 + atom # 102 + Hellmann-Feynman : 0.620942E-01 0.488601E-01 -0.185457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449806E-05 0.193748E-04 -0.147370E-02 + Hartree pot. SCF incomplete : -0.179143E-06 -0.286141E-06 0.696788E-06 + Pulay + GGA : -0.598670E-01 -0.462525E-01 0.154171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.223148E-02 0.262669E-02 -0.327586E-01 + atom # 103 + Hellmann-Feynman : 0.146419E-01 0.543571E-01 -0.667395E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212474E-04 0.149421E-04 -0.209542E-03 + Hartree pot. SCF incomplete : 0.422728E-06 0.776885E-07 -0.103204E-05 + Pulay + GGA : -0.141332E-01 -0.523726E-01 0.643159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.530398E-03 0.199957E-02 -0.244470E-01 + atom # 104 + Hellmann-Feynman : 0.621119E-01 -0.698332E-01 0.495019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531481E-05 -0.358462E-05 0.114135E-03 + Hartree pot. SCF incomplete : 0.175092E-05 -0.589070E-06 0.306406E-06 + Pulay + GGA : -0.621435E-01 0.694899E-01 -0.496408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : -0.351766E-04 -0.347491E-03 -0.127527E-02 + atom # 105 + Hellmann-Feynman : 0.296099E-01 0.191589E-01 0.490765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484036E-05 -0.552092E-05 0.208651E-03 + Hartree pot. SCF incomplete : -0.235249E-06 0.454940E-06 0.718530E-06 + Pulay + GGA : -0.296667E-01 -0.191410E-01 -0.491995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.522223E-04 0.128918E-04 -0.101997E-02 + atom # 106 + Hellmann-Feynman : -0.680312E-01 0.219653E-01 -0.486754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.662326E-05 -0.145566E-04 -0.111614E-03 + Hartree pot. SCF incomplete : -0.578470E-06 -0.878441E-06 0.672062E-06 + Pulay + GGA : 0.678256E-01 -0.220504E-01 0.484562E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.199519E-03 -0.100562E-03 -0.230254E-02 + atom # 107 + Hellmann-Feynman : -0.945847E-01 0.155748E-01 0.796391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779590E-07 -0.220276E-04 0.340051E-03 + Hartree pot. SCF incomplete : -0.614611E-06 -0.457158E-06 -0.368925E-06 + Pulay + GGA : 0.946679E-01 -0.161306E-01 -0.797384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.825472E-04 -0.578273E-03 -0.653639E-03 + atom # 108 + Hellmann-Feynman : -0.421350E-01 -0.457207E-01 -0.498066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248636E-04 -0.794735E-05 -0.230257E-03 + Hartree pot. SCF incomplete : 0.312641E-05 0.328245E-05 0.132613E-05 + Pulay + GGA : 0.418757E-01 0.452455E-01 0.497006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.281049E-03 -0.479873E-03 -0.128929E-02 + atom # 109 + Hellmann-Feynman : -0.340716E-01 0.782244E-02 0.160956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143850E-04 0.871028E-05 -0.181382E-03 + Hartree pot. SCF incomplete : 0.235466E-06 0.101044E-05 0.175178E-05 + Pulay + GGA : 0.339446E-01 -0.824648E-02 -0.162081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : -0.112307E-03 -0.414318E-03 -0.130487E-02 + atom # 110 + Hellmann-Feynman : -0.205105E+00 -0.394446E+00 -0.145459E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197263E-02 -0.612324E-03 0.469800E-02 + Hartree pot. SCF incomplete : 0.256272E-06 -0.388282E-06 -0.883861E-06 + Pulay + GGA : 0.211281E+00 0.404725E+00 0.146224E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.420356E-02 0.966687E-02 0.812259E-01 + atom # 111 + Hellmann-Feynman : 0.638154E-01 0.266706E+00 0.255364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946476E-04 0.168195E-03 0.204568E-02 + Hartree pot. SCF incomplete : -0.475754E-06 0.124410E-06 0.199395E-05 + Pulay + GGA : -0.627316E-01 -0.265359E+00 -0.260474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.988706E-03 0.151549E-02 -0.306184E-02 + atom # 112 + Hellmann-Feynman : -0.156699E+00 -0.209394E+00 -0.197898E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186401E-02 0.663122E-03 -0.851581E-02 + Hartree pot. SCF incomplete : 0.687057E-06 0.912099E-07 0.183654E-05 + Pulay + GGA : 0.159690E+00 0.208556E+00 0.204499E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.112744E-02 -0.174431E-03 0.574940E-01 + atom # 113 + Hellmann-Feynman : -0.856601E-05 0.193032E+00 0.187565E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209818E-07 -0.292750E-03 0.538987E-02 + Hartree pot. SCF incomplete : -0.368040E-06 -0.108436E-07 -0.105397E-05 + Pulay + GGA : 0.783869E-05 -0.186423E+00 -0.188546E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.111634E-05 0.631653E-02 -0.442728E-02 + atom # 114 + Hellmann-Feynman : 0.234313E-01 0.140323E+00 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487971E-04 -0.752805E-03 -0.197265E-02 + Hartree pot. SCF incomplete : -0.515870E-06 0.162521E-06 -0.271793E-05 + Pulay + GGA : -0.216964E-01 -0.135069E+00 -0.144444E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.168558E-02 0.450137E-02 -0.672238E-01 + atom # 115 + Hellmann-Feynman : 0.229676E-05 0.244356E-01 -0.120056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441442E-08 -0.153778E-04 0.400991E-05 + Hartree pot. SCF incomplete : 0.140801E-06 0.319261E-06 -0.103546E-06 + Pulay + GGA : -0.222644E-05 -0.242959E-01 0.119257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.215533E-06 0.124724E-03 -0.795370E-03 + atom # 116 + Hellmann-Feynman : -0.262527E-04 0.138346E+00 -0.210819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360760E-08 0.140749E-05 -0.147652E-02 + Hartree pot. SCF incomplete : -0.259817E-06 -0.532589E-06 0.133148E-05 + Pulay + GGA : 0.253123E-04 -0.134139E+00 0.179586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.119657E-05 0.420797E-02 -0.327085E-01 + atom # 117 + Hellmann-Feynman : 0.757525E-02 0.743876E-01 -0.691618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356869E-06 -0.200291E-05 -0.190265E-03 + Hartree pot. SCF incomplete : 0.428605E-06 0.263387E-06 -0.878412E-06 + Pulay + GGA : -0.863473E-02 -0.726700E-01 0.665574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.105941E-02 0.171589E-02 -0.262351E-01 + atom # 118 + Hellmann-Feynman : -0.881368E-05 0.749201E-01 0.562690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.480164E-08 -0.115360E-04 0.101866E-03 + Hartree pot. SCF incomplete : 0.504355E-06 0.162918E-05 0.300981E-06 + Pulay + GGA : 0.767577E-05 -0.752847E-01 -0.564170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.628752E-06 -0.374561E-03 -0.137786E-02 + atom # 119 + Hellmann-Feynman : -0.657549E-05 -0.424682E-02 0.448801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393391E-08 -0.320609E-05 0.207321E-03 + Hartree pot. SCF incomplete : 0.132898E-05 0.699653E-06 0.290680E-05 + Pulay + GGA : 0.475662E-05 0.417959E-02 -0.450077E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.493820E-06 -0.697414E-04 -0.106585E-02 + atom # 120 + Hellmann-Feynman : 0.503841E-01 0.379954E-01 -0.456968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153581E-05 -0.511103E-05 -0.109798E-03 + Hartree pot. SCF incomplete : 0.135604E-05 0.797786E-06 0.403472E-05 + Pulay + GGA : -0.503700E-01 -0.380743E-01 0.454669E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.169586E-04 -0.832172E-04 -0.240444E-02 + atom # 121 + Hellmann-Feynman : 0.106148E-04 -0.115988E+00 0.709959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672962E-08 -0.441529E-04 0.305870E-03 + Hartree pot. SCF incomplete : -0.543686E-06 -0.382632E-06 -0.666486E-06 + Pulay + GGA : -0.938680E-05 0.115314E+00 -0.711887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.677542E-06 -0.718492E-03 -0.162334E-02 + atom # 122 + Hellmann-Feynman : -0.959371E-05 0.186250E-01 -0.487787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231400E-07 -0.172214E-04 -0.233249E-03 + Hartree pot. SCF incomplete : 0.604718E-06 0.392087E-06 0.993232E-06 + Pulay + GGA : 0.950961E-05 -0.194742E-01 0.486358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : 0.497481E-06 -0.866047E-03 -0.166101E-02 + atom # 123 + Hellmann-Feynman : 0.101653E+00 0.463880E-01 0.128140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217493E-04 0.365131E-05 -0.138139E-03 + Hartree pot. SCF incomplete : -0.632248E-05 -0.368074E-05 0.781127E-05 + Pulay + GGA : -0.101589E+00 -0.472199E-01 -0.129651E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.786702E-04 -0.831893E-03 -0.164132E-02 + atom # 124 + Hellmann-Feynman : -0.400062E-04 -0.387106E-01 -0.141487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588480E-06 0.725413E-04 0.668109E-02 + Hartree pot. SCF incomplete : 0.225388E-06 -0.829838E-06 -0.157615E-05 + Pulay + GGA : 0.216101E-04 0.391942E-01 0.142288E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.187592E-04 0.555384E-03 0.867788E-01 + atom # 125 + Hellmann-Feynman : 0.226566E-04 -0.111848E+00 0.355130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138252E-06 -0.112127E-03 0.204682E-02 + Hartree pot. SCF incomplete : 0.882810E-06 0.696771E-06 -0.382210E-06 + Pulay + GGA : -0.193460E-04 0.113104E+00 -0.361756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.405515E-05 0.114489E-02 -0.457970E-02 + atom # 126 + Hellmann-Feynman : -0.272515E-01 -0.942112E-01 -0.211345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927829E-03 0.988298E-03 -0.694899E-02 + Hartree pot. SCF incomplete : 0.571089E-06 0.203414E-06 0.155815E-05 + Pulay + GGA : 0.289354E-01 0.941541E-01 0.217629E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.756635E-03 0.931400E-03 0.558862E-01 + atom # 127 + Hellmann-Feynman : 0.226822E-01 0.132504E-01 0.193307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551585E-05 -0.156753E-04 0.553527E-02 + Hartree pot. SCF incomplete : -0.230271E-06 -0.144696E-06 -0.189877E-06 + Pulay + GGA : -0.217701E-01 -0.127267E-01 -0.193981E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.917336E-03 0.507902E-03 -0.120769E-02 + atom # 128 + Hellmann-Feynman : 0.141579E-04 0.232036E+00 0.142011E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590795E-08 -0.225017E-03 -0.345423E-02 + Hartree pot. SCF incomplete : -0.246941E-07 0.356892E-06 -0.383637E-06 + Pulay + GGA : -0.139277E-04 -0.224769E+00 -0.142707E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.199612E-06 0.704242E-02 -0.730074E-01 + atom # 129 + Hellmann-Feynman : -0.179143E+00 -0.103427E+00 -0.119989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263580E-04 -0.144330E-04 0.150058E-04 + Hartree pot. SCF incomplete : 0.661279E-06 0.379966E-06 -0.629160E-06 + Pulay + GGA : 0.178964E+00 0.103322E+00 0.119210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.205357E-03 -0.119158E-03 -0.764865E-03 + atom # 130 + Hellmann-Feynman : 0.469166E-01 0.577792E-01 -0.157213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433656E-05 0.622539E-05 -0.147194E-02 + Hartree pot. SCF incomplete : -0.488236E-06 -0.166575E-06 0.857087E-06 + Pulay + GGA : -0.446703E-01 -0.563366E-01 0.130827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.224147E-02 0.144868E-02 -0.278572E-01 + atom # 131 + Hellmann-Feynman : 0.996366E-05 -0.361619E-01 -0.749379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246759E-08 0.356004E-05 -0.196886E-03 + Hartree pot. SCF incomplete : 0.399117E-06 0.491815E-06 -0.858236E-06 + Pulay + GGA : -0.919700E-05 0.364158E-01 0.725205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.116331E-05 0.257913E-03 -0.243716E-01 + atom # 132 + Hellmann-Feynman : -0.811674E-01 -0.468396E-01 0.517418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.853431E-05 -0.402540E-05 0.121346E-03 + Hartree pot. SCF incomplete : -0.257214E-05 -0.148881E-05 -0.522336E-06 + Pulay + GGA : 0.809992E-01 0.467473E-01 -0.518964E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.179354E-03 -0.978038E-04 -0.142511E-02 + atom # 133 + Hellmann-Feynman : 0.990428E-02 0.359765E-03 0.456804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693756E-05 0.386576E-05 0.214455E-03 + Hartree pot. SCF incomplete : 0.154125E-06 -0.536772E-06 0.108273E-05 + Pulay + GGA : -0.985587E-02 -0.280586E-03 -0.458059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.555043E-04 0.825081E-04 -0.103950E-02 + atom # 134 + Hellmann-Feynman : 0.935520E-05 -0.126210E+00 -0.433791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168346E-07 0.595257E-05 -0.960303E-04 + Hartree pot. SCF incomplete : -0.928170E-06 -0.129086E-06 0.158220E-05 + Pulay + GGA : -0.970804E-05 0.125938E+00 0.431929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.126418E-05 -0.265959E-03 -0.195623E-02 + atom # 135 + Hellmann-Feynman : -0.181368E-01 -0.105040E-01 0.669926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207805E-04 -0.105376E-04 0.313825E-03 + Hartree pot. SCF incomplete : 0.125931E-06 0.662548E-07 -0.313987E-05 + Pulay + GGA : 0.180734E-01 0.104838E-01 -0.671045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : -0.840669E-04 -0.307001E-04 -0.807861E-03 + atom # 136 + Hellmann-Feynman : -0.742517E-01 0.533505E-01 -0.525776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315565E-05 0.122159E-04 -0.244649E-03 + Hartree pot. SCF incomplete : 0.442063E-05 0.890002E-06 0.147416E-05 + Pulay + GGA : 0.742960E-01 -0.535800E-01 0.523809E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : 0.518097E-04 -0.216401E-03 -0.220958E-02 + atom # 137 + Hellmann-Feynman : 0.142382E-04 -0.184874E+00 0.167709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356453E-07 -0.190531E-04 -0.150643E-03 + Hartree pot. SCF incomplete : 0.982930E-06 0.258897E-06 0.104457E-05 + Pulay + GGA : -0.149175E-04 0.184436E+00 -0.168430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.267962E-06 -0.456552E-03 -0.871003E-03 + atom # 138 + Hellmann-Feynman : -0.138886E-01 -0.815697E-02 -0.143642E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101814E-03 0.997009E-04 0.544499E-02 + Hartree pot. SCF incomplete : 0.478413E-06 0.277702E-06 -0.147324E-05 + Pulay + GGA : 0.136885E-01 0.803701E-02 0.144454E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.977916E-04 -0.199786E-04 0.865658E-01 + atom # 139 + Hellmann-Feynman : 0.396303E-01 -0.962695E-01 0.243424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418651E-04 -0.822342E-04 0.205637E-02 + Hartree pot. SCF incomplete : 0.425957E-07 -0.504969E-06 0.200530E-05 + Pulay + GGA : -0.395545E-01 0.961969E-01 -0.249943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.117680E-03 -0.155348E-03 -0.446038E-02 + atom # 140 + Hellmann-Feynman : 0.672007E-04 -0.604604E-01 -0.187040E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678092E-06 0.160092E-04 -0.640878E-02 + Hartree pot. SCF incomplete : 0.313166E-06 0.422370E-06 0.148623E-05 + Pulay + GGA : -0.224814E-04 0.602731E-01 0.193259E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.457105E-04 -0.170838E-03 0.557860E-01 + atom # 141 + Hellmann-Feynman : 0.167016E+00 -0.962537E-01 0.187567E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237489E-03 0.118234E-03 0.538985E-02 + Hartree pot. SCF incomplete : -0.202585E-06 -0.304773E-06 -0.107331E-05 + Pulay + GGA : -0.161290E+00 0.929465E-01 -0.188548E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.548828E-02 -0.318929E-02 -0.442536E-02 + atom # 142 + Hellmann-Feynman : 0.200687E+00 -0.115805E+00 0.142010E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159631E-03 0.510035E-04 -0.345446E-02 + Hartree pot. SCF incomplete : 0.303730E-06 -0.198938E-06 -0.379819E-06 + Pulay + GGA : -0.194401E+00 0.112168E+00 -0.142705E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.612691E-02 -0.358641E-02 -0.730157E-01 + atom # 143 + Hellmann-Feynman : 0.212193E-01 -0.122522E-01 -0.120070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141692E-04 0.902468E-05 0.394753E-05 + Hartree pot. SCF incomplete : 0.367741E-06 -0.354960E-07 -0.118427E-06 + Pulay + GGA : -0.210985E-01 0.121821E-01 0.119269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.106980E-03 -0.611781E-04 -0.797367E-03 + atom # 144 + Hellmann-Feynman : 0.735268E-01 0.117862E-01 -0.157205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.324931E-05 -0.683621E-05 -0.147186E-02 + Hartree pot. SCF incomplete : -0.369057E-06 -0.360890E-06 0.852615E-06 + Pulay + GGA : -0.711142E-01 -0.106229E-01 0.130819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.241540E-02 0.115601E-02 -0.278571E-01 + atom # 145 + Hellmann-Feynman : -0.313651E-01 0.180948E-01 -0.749404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274623E-05 -0.116820E-05 -0.196882E-03 + Hartree pot. SCF incomplete : 0.624432E-06 0.903313E-07 -0.841316E-06 + Pulay + GGA : 0.316107E-01 -0.182662E-01 0.725232E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.248971E-03 -0.172491E-03 -0.243699E-01 + atom # 146 + Hellmann-Feynman : 0.649539E-01 -0.374358E-01 0.562669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103770E-04 0.601026E-05 0.101889E-03 + Hartree pot. SCF incomplete : 0.168696E-05 -0.407855E-06 0.333847E-06 + Pulay + GGA : -0.652866E-01 0.376289E-01 -0.564151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.341374E-03 0.198714E-03 -0.137984E-02 + atom # 147 + Hellmann-Feynman : 0.527833E-02 0.847085E-02 0.456828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617991E-05 0.508029E-05 0.214344E-03 + Hartree pot. SCF incomplete : -0.388047E-06 0.383819E-06 0.105954E-05 + Pulay + GGA : -0.518859E-02 -0.846610E-02 -0.458085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.955317E-04 0.102132E-04 -0.104127E-02 + atom # 148 + Hellmann-Feynman : -0.109353E+00 0.631845E-01 -0.433821E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481665E-05 -0.279455E-05 -0.958581E-04 + Hartree pot. SCF incomplete : -0.567291E-06 -0.734099E-06 0.156883E-05 + Pulay + GGA : 0.109115E+00 -0.630450E-01 0.431956E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.233310E-03 0.135974E-03 -0.195952E-02 + atom # 149 + Hellmann-Feynman : -0.100465E+00 0.580102E-01 0.710064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.401557E-04 0.232094E-04 0.303335E-03 + Hartree pot. SCF incomplete : -0.598163E-06 -0.265537E-06 -0.652898E-06 + Pulay + GGA : 0.998330E-01 -0.576527E-01 -0.711991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.672839E-03 0.380423E-03 -0.162454E-02 + atom # 150 + Hellmann-Feynman : 0.904524E-02 -0.908730E-01 -0.525817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118014E-04 -0.339460E-05 -0.245649E-03 + Hartree pot. SCF incomplete : 0.301689E-05 0.340470E-05 0.148964E-05 + Pulay + GGA : -0.924948E-02 0.910458E-01 0.523854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.189426E-03 0.172774E-03 -0.220741E-02 + atom # 151 + Hellmann-Feynman : -0.160141E+00 0.925797E-01 0.167732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166798E-04 0.939825E-05 -0.151275E-03 + Hartree pot. SCF incomplete : 0.605906E-06 0.782769E-06 0.103637E-05 + Pulay + GGA : 0.159734E+00 -0.923546E-01 -0.168459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.422316E-03 0.235307E-03 -0.877368E-03 + atom # 152 + Hellmann-Feynman : -0.333122E-01 0.190429E-01 -0.141485E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274718E-04 0.216607E-04 0.667556E-02 + Hartree pot. SCF incomplete : -0.608029E-06 0.608831E-06 -0.158152E-05 + Pulay + GGA : 0.336947E-01 -0.192761E-01 0.142286E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.409448E-03 -0.210847E-03 0.868216E-01 + atom # 153 + Hellmann-Feynman : -0.635484E-01 0.823358E-01 0.243507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515102E-04 0.787008E-04 0.205558E-02 + Hartree pot. SCF incomplete : -0.426393E-06 0.279400E-06 0.201561E-05 + Pulay + GGA : 0.634885E-01 -0.822126E-01 -0.250034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.111880E-03 0.202188E-03 -0.446895E-02 + atom # 154 + Hellmann-Feynman : -0.522287E-01 0.300191E-01 -0.187045E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405444E-05 0.143593E-04 -0.640782E-02 + Hartree pot. SCF incomplete : 0.536072E-06 0.645635E-07 0.150688E-05 + Pulay + GGA : 0.521206E-01 -0.299475E-01 0.193264E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.103463E-03 0.860396E-04 0.557825E-01 + atom # 155 + Hellmann-Feynman : 0.149617E+00 0.352602E-01 0.198028E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287206E-03 -0.722323E-04 0.488250E-02 + Hartree pot. SCF incomplete : 0.239231E-06 -0.799889E-07 -0.206148E-05 + Pulay + GGA : -0.143084E+00 -0.340920E-01 -0.198934E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.624593E-02 0.109596E-02 -0.418027E-02 + atom # 156 + Hellmann-Feynman : 0.133150E+00 -0.498172E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641022E-03 0.272728E-03 -0.197306E-02 + Hartree pot. SCF incomplete : -0.113152E-06 -0.529535E-06 -0.272518E-05 + Pulay + GGA : -0.127736E+00 0.486879E-01 -0.144443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477251E-02 -0.857161E-03 -0.672246E-01 + atom # 157 + Hellmann-Feynman : 0.133078E-01 0.735855E-01 -0.712712E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114088E-04 -0.234293E-04 -0.711013E-05 + Hartree pot. SCF incomplete : 0.250923E-06 0.276722E-06 -0.145971E-07 + Pulay + GGA : -0.133537E-01 -0.734707E-01 0.705619E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.342605E-04 0.916392E-04 -0.716481E-03 + atom # 158 + Hellmann-Feynman : 0.119739E+00 -0.691981E-01 -0.210838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127653E-05 -0.737052E-06 -0.147646E-02 + Hartree pot. SCF incomplete : -0.589940E-06 0.556973E-07 0.132803E-05 + Pulay + GGA : -0.116059E+00 0.670304E-01 0.179606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.367995E-02 -0.216837E-02 -0.327075E-01 + atom # 159 + Hellmann-Feynman : 0.682624E-01 -0.306929E-01 -0.691620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223105E-05 0.126221E-05 -0.190267E-03 + Hartree pot. SCF incomplete : 0.437917E-06 0.224602E-06 -0.883002E-06 + Pulay + GGA : -0.672762E-01 0.288719E-01 0.665579E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.984373E-03 -0.181958E-02 -0.262324E-01 + atom # 160 + Hellmann-Feynman : -0.294587E-01 0.887999E-01 0.495041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.571830E-05 -0.303928E-05 0.114334E-03 + Hartree pot. SCF incomplete : 0.420899E-06 0.180706E-05 0.277746E-06 + Pulay + GGA : 0.291316E-01 -0.886453E-01 -0.496439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.332465E-03 0.153358E-03 -0.128343E-02 + atom # 161 + Hellmann-Feynman : -0.367924E-02 0.209320E-02 0.448789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308805E-05 0.228041E-05 0.207133E-03 + Hartree pot. SCF incomplete : 0.124394E-05 0.808800E-06 0.290066E-05 + Pulay + GGA : 0.361555E-02 -0.205717E-02 -0.450062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.655393E-04 0.391098E-04 -0.106340E-02 + atom # 162 + Hellmann-Feynman : 0.581503E-01 0.246640E-01 -0.457002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366119E-05 0.367618E-05 -0.109948E-03 + Hartree pot. SCF incomplete : 0.135675E-05 0.833408E-06 0.405054E-05 + Pulay + GGA : -0.582197E-01 -0.246042E-01 0.454705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.717090E-04 0.643189E-04 -0.240289E-02 + atom # 163 + Hellmann-Feynman : -0.337089E-01 -0.898050E-01 0.796477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225006E-04 0.123725E-04 0.335262E-03 + Hartree pot. SCF incomplete : -0.716575E-06 -0.312188E-06 -0.368803E-06 + Pulay + GGA : 0.332324E-01 0.901747E-01 -0.797436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : -0.499655E-03 0.381808E-03 -0.624358E-03 + atom # 164 + Hellmann-Feynman : 0.161704E-01 -0.931955E-02 -0.487788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148599E-04 0.853976E-05 -0.233605E-03 + Hartree pot. SCF incomplete : 0.687251E-06 0.270918E-06 0.990748E-06 + Pulay + GGA : -0.169365E-01 0.974264E-02 0.486355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.780297E-03 0.431903E-03 -0.166557E-02 + atom # 165 + Hellmann-Feynman : 0.911454E-01 0.648587E-01 0.128115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128443E-04 0.165842E-04 -0.140469E-03 + Hartree pot. SCF incomplete : -0.623873E-05 -0.369701E-05 0.780654E-05 + Pulay + GGA : -0.918626E-01 -0.643752E-01 -0.129619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : -0.710588E-03 0.496368E-03 -0.163619E-02 + atom # 166 + Hellmann-Feynman : -0.443871E+00 0.198578E-01 -0.145445E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150301E-02 -0.136731E-02 0.469378E-02 + Hartree pot. SCF incomplete : -0.212350E-06 0.421398E-06 -0.860814E-06 + Pulay + GGA : 0.455618E+00 -0.195578E-01 0.146212E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.102432E-01 -0.106688E-02 0.813917E-01 + atom # 167 + Hellmann-Feynman : -0.969134E-01 0.558399E-01 0.355317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.955022E-04 0.551426E-04 0.204139E-02 + Hartree pot. SCF incomplete : 0.104000E-05 0.421732E-06 -0.397302E-06 + Pulay + GGA : 0.979296E-01 -0.564181E-01 -0.361927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.921748E-03 -0.522628E-03 -0.456896E-02 + atom # 168 + Hellmann-Feynman : -0.951214E-01 0.233457E-01 -0.211328E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381600E-03 -0.126864E-02 -0.694642E-02 + Hartree pot. SCF incomplete : 0.449650E-06 0.398618E-06 0.155511E-05 + Pulay + GGA : 0.959087E-01 -0.219157E-01 0.217609E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.116941E-02 0.161747E-03 0.558621E-01 + atom # 169 + Hellmann-Feynman : 0.832554E-01 -0.250731E-01 0.190822E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287410E-03 -0.267208E-03 0.523566E-02 + Hartree pot. SCF incomplete : -0.787175E-08 0.127780E-06 -0.137565E-05 + Pulay + GGA : -0.794115E-01 0.249328E-01 -0.191852E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.355648E-02 -0.407402E-03 -0.506010E-02 + atom # 170 + Hellmann-Feynman : 0.163135E+00 0.620640E-02 0.142296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351188E-03 -0.738241E-04 -0.269597E-02 + Hartree pot. SCF incomplete : 0.331559E-06 -0.813770E-07 -0.119135E-05 + Pulay + GGA : -0.157707E+00 -0.541255E-02 -0.143005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.507748E-02 0.719944E-03 -0.736389E-01 + atom # 171 + Hellmann-Feynman : 0.332341E-02 -0.670668E-01 -0.168154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594506E-06 0.145137E-04 -0.314779E-05 + Hartree pot. SCF incomplete : 0.154536E-06 0.258258E-06 -0.246391E-06 + Pulay + GGA : -0.331955E-02 0.669943E-01 0.167175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.341709E-05 -0.576870E-04 -0.981603E-03 + atom # 172 + Hellmann-Feynman : 0.571105E-01 0.288708E-02 -0.207442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259446E-04 0.175409E-04 -0.145729E-02 + Hartree pot. SCF incomplete : -0.442025E-06 0.969521E-07 0.134560E-05 + Pulay + GGA : -0.553193E-01 -0.216302E-02 0.177733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.181667E-02 0.741706E-03 -0.311652E-01 + atom # 173 + Hellmann-Feynman : 0.387410E-03 -0.300389E-01 -0.659779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365954E-05 -0.362958E-05 -0.208809E-03 + Hartree pot. SCF incomplete : 0.158771E-06 0.111369E-06 -0.531280E-06 + Pulay + GGA : -0.367002E-03 0.291234E-01 0.638389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : 0.242265E-04 -0.919101E-03 -0.215998E-01 + atom # 174 + Hellmann-Feynman : 0.586226E-02 -0.551860E-01 0.427017E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.595908E-05 0.717250E-05 0.113962E-03 + Hartree pot. SCF incomplete : -0.592814E-05 0.208123E-05 -0.572375E-05 + Pulay + GGA : -0.603652E-02 0.550938E-01 -0.429297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.186143E-03 -0.828922E-04 -0.217217E-02 + atom # 175 + Hellmann-Feynman : -0.134655E-01 -0.582372E-02 0.444920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140172E-04 0.102976E-04 0.176460E-03 + Hartree pot. SCF incomplete : 0.967296E-06 -0.182656E-06 0.401314E-06 + Pulay + GGA : 0.134327E-01 0.598739E-02 -0.446253E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.458650E-04 0.173791E-03 -0.115673E-02 + atom # 176 + Hellmann-Feynman : -0.621450E-01 -0.325923E-01 -0.414994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293356E-05 -0.206098E-05 -0.116930E-03 + Hartree pot. SCF incomplete : -0.378853E-06 0.100144E-05 0.293636E-05 + Pulay + GGA : 0.620115E-01 0.324946E-01 0.412741E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.136814E-03 -0.988065E-04 -0.236679E-02 + atom # 177 + Hellmann-Feynman : -0.747475E-01 -0.123742E-01 0.768266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129322E-04 -0.131709E-04 0.240779E-03 + Hartree pot. SCF incomplete : 0.197781E-05 -0.110683E-05 -0.579454E-05 + Pulay + GGA : 0.749957E-01 0.125173E-01 -0.771143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.263124E-03 0.128858E-03 -0.264181E-02 + atom # 178 + Hellmann-Feynman : 0.553017E-01 -0.178978E-01 -0.482696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.847697E-05 0.197340E-05 -0.220791E-03 + Hartree pot. SCF incomplete : 0.145631E-04 0.847000E-06 0.212888E-05 + Pulay + GGA : -0.555586E-01 0.181314E-01 0.480421E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : -0.250784E-03 0.236423E-03 -0.249377E-02 + atom # 179 + Hellmann-Feynman : -0.286082E-01 -0.180446E-01 0.193554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.524719E-05 -0.187694E-04 -0.170340E-03 + Hartree pot. SCF incomplete : 0.696940E-05 -0.345116E-05 -0.100406E-04 + Pulay + GGA : 0.285285E-01 0.179773E-01 -0.196254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.675177E-04 -0.894422E-04 -0.288108E-02 + atom # 180 + Hellmann-Feynman : -0.118307E+00 -0.547766E-01 -0.142425E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356498E-04 -0.150185E-02 0.908369E-02 + Hartree pot. SCF incomplete : -0.710118E-06 0.158672E-06 -0.204571E-05 + Pulay + GGA : 0.119828E+00 0.573501E-01 0.143192E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.148466E-02 0.107176E-02 0.857764E-01 + atom # 181 + Hellmann-Feynman : -0.204215E+00 0.909855E-02 0.270532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417812E-05 0.251699E-04 0.185397E-02 + Hartree pot. SCF incomplete : 0.140759E-05 -0.764166E-06 0.159177E-05 + Pulay + GGA : 0.203947E+00 -0.862800E-02 -0.276219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.270792E-03 0.494951E-03 -0.383185E-02 + atom # 182 + Hellmann-Feynman : 0.148232E-01 -0.140440E-01 -0.189936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.861958E-04 -0.820888E-03 -0.656723E-02 + Hartree pot. SCF incomplete : 0.251150E-06 0.262227E-06 0.151262E-05 + Pulay + GGA : -0.143262E-01 0.149681E-01 0.196073E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : 0.411059E-03 0.103465E-03 0.548030E-01 + atom # 183 + Hellmann-Feynman : 0.198039E-01 0.848553E-01 0.190824E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359002E-03 -0.143470E-03 0.523543E-02 + Hartree pot. SCF incomplete : 0.118105E-06 -0.746573E-07 -0.137860E-05 + Pulay + GGA : -0.180011E-01 -0.814586E-01 -0.191853E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.144395E-02 0.325310E-02 -0.506102E-02 + atom # 184 + Hellmann-Feynman : 0.857812E-01 0.496211E-01 0.144599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431274E-03 -0.289617E-03 -0.226421E-02 + Hartree pot. SCF incomplete : 0.252728E-06 0.146539E-06 -0.166449E-05 + Pulay + GGA : -0.817143E-01 -0.472708E-01 -0.145206E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.363594E-02 0.206074E-02 -0.629445E-01 + atom # 185 + Hellmann-Feynman : -0.564397E-01 0.363950E-01 -0.168220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118941E-04 -0.697687E-05 -0.313127E-05 + Hartree pot. SCF incomplete : 0.281633E-06 0.890078E-08 -0.270544E-06 + Pulay + GGA : 0.563768E-01 -0.363530E-01 0.167242E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.506961E-04 0.350083E-04 -0.981171E-03 + atom # 186 + Hellmann-Feynman : 0.121718E-01 0.698770E-02 -0.160727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279688E-04 0.160649E-04 -0.145993E-02 + Hartree pot. SCF incomplete : -0.235805E-06 -0.130465E-06 0.710116E-06 + Pulay + GGA : -0.116493E-01 -0.672957E-02 0.133820E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.550293E-03 0.274066E-03 -0.283657E-01 + atom # 187 + Hellmann-Feynman : -0.292966E-01 -0.169594E-01 -0.663539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839624E-05 -0.460030E-05 -0.215236E-03 + Hartree pot. SCF incomplete : 0.298025E-06 0.181455E-06 -0.283705E-06 + Pulay + GGA : 0.288299E-01 0.166581E-01 0.638759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.474779E-03 -0.305755E-03 -0.249957E-01 + atom # 188 + Hellmann-Feynman : -0.448544E-01 0.326942E-01 0.427013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369202E-05 -0.971824E-05 0.114241E-03 + Hartree pot. SCF incomplete : -0.122586E-05 -0.618069E-05 -0.574634E-05 + Pulay + GGA : 0.446792E-01 -0.327818E-01 -0.429291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.172761E-03 -0.103538E-03 -0.216954E-02 + atom # 189 + Hellmann-Feynman : -0.309191E-01 -0.178868E-01 0.505293E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123694E-04 -0.722790E-05 0.198830E-03 + Hartree pot. SCF incomplete : 0.100106E-05 0.575840E-06 0.238666E-05 + Pulay + GGA : 0.309478E-01 0.179075E-01 -0.506665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.173277E-04 0.140814E-04 -0.117065E-02 + atom # 190 + Hellmann-Feynman : 0.861586E-02 0.491952E-02 -0.390673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152246E-04 -0.943300E-05 -0.107027E-03 + Hartree pot. SCF incomplete : 0.140324E-06 0.755207E-07 -0.119370E-05 + Pulay + GGA : -0.866052E-02 -0.493917E-02 0.388175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.597483E-04 -0.290076E-04 -0.260704E-02 + atom # 191 + Hellmann-Feynman : -0.481224E-01 -0.585481E-01 0.768281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.578939E-05 0.182473E-04 0.241500E-03 + Hartree pot. SCF incomplete : 0.441316E-07 0.223667E-05 -0.577136E-05 + Pulay + GGA : 0.483551E-01 0.587037E-01 -0.771165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.226877E-03 0.176014E-03 -0.264777E-02 + atom # 192 + Hellmann-Feynman : 0.125369E-01 0.719984E-02 -0.498812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137616E-04 0.643579E-05 -0.218763E-03 + Hartree pot. SCF incomplete : 0.400602E-06 0.140331E-06 0.106670E-05 + Pulay + GGA : -0.127182E-01 -0.728281E-02 0.496330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : -0.167192E-03 -0.763931E-04 -0.270042E-02 + atom # 193 + Hellmann-Feynman : -0.355982E-01 -0.205373E-01 0.112375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485924E-05 -0.370795E-05 -0.206613E-03 + Hartree pot. SCF incomplete : 0.896309E-06 0.464287E-06 0.160637E-05 + Pulay + GGA : 0.355259E-01 0.205099E-01 -0.115367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.762550E-04 -0.306285E-04 -0.319690E-02 + atom # 194 + Hellmann-Feynman : -0.106628E+00 -0.752816E-01 -0.142422E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135474E-02 0.781483E-03 0.908094E-02 + Hartree pot. SCF incomplete : -0.204648E-06 -0.689817E-06 -0.203929E-05 + Pulay + GGA : 0.109603E+00 0.754048E-01 0.143189E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.162016E-02 0.903933E-03 0.857425E-01 + atom # 195 + Hellmann-Feynman : -0.157219E+00 -0.909122E-01 0.218613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231981E-03 0.134470E-03 0.174546E-02 + Hartree pot. SCF incomplete : 0.152016E-05 0.884724E-06 -0.169680E-05 + Pulay + GGA : 0.157578E+00 0.911166E-01 -0.224143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.593391E-03 0.339700E-03 -0.378607E-02 + atom # 196 + Hellmann-Feynman : -0.398555E-01 -0.233959E-01 -0.184372E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110250E-02 -0.614443E-03 -0.742181E-02 + Hartree pot. SCF incomplete : -0.356252E-07 -0.316825E-07 0.306422E-05 + Pulay + GGA : 0.413116E-01 0.241917E-01 0.190646E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.353557E-03 0.181315E-03 0.553144E-01 + atom # 197 + Hellmann-Feynman : -0.597303E-02 0.196188E-01 0.192338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214493E-03 -0.468308E-04 0.532574E-02 + Hartree pot. SCF incomplete : -0.874291E-08 -0.924666E-07 -0.102934E-05 + Pulay + GGA : 0.621736E-02 -0.194033E-01 -0.193182E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.298359E-04 0.168540E-03 -0.311653E-02 + atom # 198 + Hellmann-Feynman : 0.868548E-01 0.138368E+00 0.142294E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204049E-03 -0.328771E-03 -0.269612E-02 + Hartree pot. SCF incomplete : 0.739110E-07 0.334901E-06 -0.120322E-05 + Pulay + GGA : -0.834554E-01 -0.134060E+00 -0.143003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.319544E-02 0.397879E-02 -0.736466E-01 + atom # 199 + Hellmann-Feynman : -0.654820E-01 -0.199130E-01 -0.114554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103858E-04 0.770342E-05 0.139009E-04 + Hartree pot. SCF incomplete : 0.117024E-06 -0.227406E-07 0.313577E-06 + Pulay + GGA : 0.654084E-01 0.198446E-01 0.113905E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.838356E-04 -0.606692E-04 -0.634725E-03 + atom # 200 + Hellmann-Feynman : 0.310218E-01 0.480863E-01 -0.207349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281594E-04 0.135578E-04 -0.145728E-02 + Hartree pot. SCF incomplete : -0.151971E-06 -0.442411E-06 0.134724E-05 + Pulay + GGA : -0.294644E-01 -0.469589E-01 0.177642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.158538E-02 0.114050E-02 -0.311631E-01 + atom # 201 + Hellmann-Feynman : -0.257809E-01 0.153137E-01 -0.659743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135138E-05 0.532871E-05 -0.208606E-03 + Hartree pot. SCF incomplete : 0.152530E-06 0.770402E-07 -0.534610E-06 + Pulay + GGA : 0.250245E-01 -0.148852E-01 0.638352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.757589E-03 0.433882E-03 -0.215998E-01 + atom # 202 + Hellmann-Feynman : -0.334752E-01 0.146074E-01 0.531300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285464E-05 0.189225E-04 0.858049E-04 + Hartree pot. SCF incomplete : 0.756447E-05 0.428596E-05 0.124570E-04 + Pulay + GGA : 0.332831E-01 -0.147270E-01 -0.533210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.181708E-03 -0.964199E-04 -0.181109E-02 + atom # 203 + Hellmann-Feynman : -0.117852E-01 -0.873113E-02 0.444915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163869E-05 -0.168551E-04 0.176277E-03 + Hartree pot. SCF incomplete : 0.324743E-06 0.934210E-06 0.380522E-06 + Pulay + GGA : 0.119086E-01 0.862665E-02 -0.446249E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.125331E-03 -0.120397E-03 -0.115797E-02 + atom # 204 + Hellmann-Feynman : -0.592854E-01 -0.374485E-01 -0.414949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287209E-05 -0.218830E-05 -0.116660E-03 + Hartree pot. SCF incomplete : 0.737209E-06 -0.775737E-06 0.288847E-05 + Pulay + GGA : 0.591298E-01 0.373946E-01 0.412696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.157694E-03 -0.568660E-04 -0.236681E-02 + atom # 205 + Hellmann-Feynman : -0.700687E-01 -0.109771E+00 0.608230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594787E-05 -0.947936E-05 0.265846E-03 + Hartree pot. SCF incomplete : 0.516603E-06 0.300740E-06 -0.322090E-05 + Pulay + GGA : 0.696137E-01 0.109279E+00 -0.610932E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.460498E-03 -0.500510E-03 -0.243921E-02 + atom # 206 + Hellmann-Feynman : 0.121018E-01 0.567994E-01 -0.482734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128913E-05 -0.989098E-05 -0.220380E-03 + Hartree pot. SCF incomplete : 0.814292E-05 0.121385E-04 0.215347E-05 + Pulay + GGA : -0.120412E-01 -0.571119E-01 0.480473E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.673746E-04 -0.310236E-03 -0.247863E-02 + atom # 207 + Hellmann-Feynman : -0.300357E-01 -0.156127E-01 0.193562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134623E-04 0.122309E-04 -0.169308E-03 + Hartree pot. SCF incomplete : 0.587543E-06 0.764460E-05 -0.101412E-04 + Pulay + GGA : 0.299047E-01 0.156151E-01 -0.196283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.143950E-03 0.221898E-04 -0.289992E-02 + atom # 208 + Hellmann-Feynman : -0.187050E-01 -0.113082E+00 -0.142150E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113751E-03 0.759248E-04 0.637228E-02 + Hartree pot. SCF incomplete : 0.459040E-06 -0.157531E-06 -0.220888E-05 + Pulay + GGA : 0.193993E-01 0.113078E+00 0.142951E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.808498E-03 0.723069E-04 0.864865E-01 + atom # 209 + Hellmann-Feynman : -0.942200E-01 -0.181399E+00 0.270318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173935E-04 -0.158295E-04 0.185297E-02 + Hartree pot. SCF incomplete : 0.653464E-07 0.158743E-05 0.159404E-05 + Pulay + GGA : 0.944954E-01 0.180973E+00 -0.276010E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.292812E-03 -0.440559E-03 -0.383722E-02 + atom # 210 + Hellmann-Feynman : -0.463050E-02 0.195516E-01 -0.189920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.772744E-03 0.357810E-03 -0.657278E-02 + Hartree pot. SCF incomplete : 0.341800E-06 0.103111E-06 0.150006E-05 + Pulay + GGA : 0.572406E-02 -0.196469E-01 0.196060E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.321161E-03 0.262662E-03 0.548353E-01 + atom # 211 + Hellmann-Feynman : -0.226879E-01 0.132780E-01 0.193307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.557524E-05 -0.156359E-04 0.553530E-02 + Hartree pot. SCF incomplete : -0.276141E-06 0.158928E-06 -0.643631E-06 + Pulay + GGA : 0.217764E-01 -0.127540E-01 -0.193982E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.917322E-03 0.508552E-03 -0.120746E-02 + atom # 212 + Hellmann-Feynman : -0.520485E-01 0.301567E-01 0.142794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203864E-03 -0.158487E-03 -0.299044E-02 + Hartree pot. SCF incomplete : -0.478702E-07 -0.253085E-06 -0.721670E-06 + Pulay + GGA : 0.503183E-01 -0.291579E-01 -0.143468E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.152639E-02 0.840028E-03 -0.703750E-01 + atom # 213 + Hellmann-Feynman : 0.179144E+00 -0.103457E+00 -0.119999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263730E-04 -0.144390E-04 0.150038E-04 + Hartree pot. SCF incomplete : -0.249875E-06 0.302929E-06 -0.119431E-05 + Pulay + GGA : -0.178965E+00 0.103353E+00 0.119221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.205484E-03 -0.118451E-03 -0.764000E-03 + atom # 214 + Hellmann-Feynman : -0.469209E-01 0.578002E-01 -0.157208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433308E-05 0.622046E-05 -0.147193E-02 + Hartree pot. SCF incomplete : -0.215184E-06 -0.296412E-06 0.152502E-05 + Pulay + GGA : 0.446736E-01 -0.563574E-01 0.130821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.224315E-02 0.144872E-02 -0.278574E-01 + atom # 215 + Hellmann-Feynman : -0.155186E-01 0.894373E-02 -0.782316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503645E-05 -0.250636E-05 -0.171289E-03 + Hartree pot. SCF incomplete : 0.234269E-07 0.140570E-06 -0.189939E-06 + Pulay + GGA : 0.143400E-01 -0.829256E-02 0.755024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.117360E-02 0.648810E-03 -0.274631E-01 + atom # 216 + Hellmann-Feynman : 0.811961E-01 -0.468545E-01 0.517442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.852605E-05 -0.404361E-05 0.121332E-03 + Hartree pot. SCF incomplete : -0.579694E-05 0.199432E-05 -0.561166E-05 + Pulay + GGA : -0.810198E-01 0.467587E-01 -0.518982E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.179029E-03 -0.978536E-04 -0.142417E-02 + atom # 217 + Hellmann-Feynman : -0.988832E-02 0.358468E-03 0.456820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694647E-05 0.386801E-05 0.214472E-03 + Hartree pot. SCF incomplete : 0.105890E-05 -0.548649E-06 0.564237E-06 + Pulay + GGA : 0.983903E-02 -0.280380E-03 -0.458076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.551795E-04 0.814076E-04 -0.104042E-02 + atom # 218 + Hellmann-Feynman : -0.101588E+00 0.586894E-01 -0.465954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881096E-05 -0.459680E-05 -0.104926E-03 + Hartree pot. SCF incomplete : -0.441141E-06 0.116969E-05 0.335960E-05 + Pulay + GGA : 0.101476E+00 -0.586207E-01 0.463629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.103785E-03 0.652561E-04 -0.242713E-02 + atom # 219 + Hellmann-Feynman : 0.181089E-01 -0.105008E-01 0.669948E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207113E-04 -0.105386E-04 0.313692E-03 + Hartree pot. SCF incomplete : 0.198257E-05 -0.108859E-05 -0.573365E-05 + Pulay + GGA : -0.180435E-01 0.104815E-01 -0.671059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : 0.881400E-04 -0.309448E-04 -0.802802E-03 + atom # 220 + Hellmann-Feynman : 0.742022E-01 0.533614E-01 -0.525771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.313314E-05 0.122221E-04 -0.244661E-03 + Hartree pot. SCF incomplete : 0.145105E-04 0.721247E-06 0.195611E-05 + Pulay + GGA : -0.742709E-01 -0.535910E-01 0.523805E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : -0.573358E-04 -0.216636E-03 -0.220844E-02 + atom # 221 + Hellmann-Feynman : -0.318380E-01 0.184353E-01 0.156334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283816E-05 -0.294824E-05 -0.145902E-03 + Hartree pot. SCF incomplete : 0.683401E-05 -0.335005E-05 -0.103727E-04 + Pulay + GGA : 0.315793E-01 -0.182557E-01 -0.158274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.249049E-03 0.173316E-03 -0.209636E-02 + atom # 222 + Hellmann-Feynman : 0.137704E-01 -0.815450E-02 -0.143643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102713E-03 0.994574E-04 0.544469E-02 + Hartree pot. SCF incomplete : 0.147032E-06 0.321841E-06 -0.227620E-05 + Pulay + GGA : -0.136062E-01 0.803411E-02 0.144454E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.616351E-04 -0.206125E-04 0.865491E-01 + atom # 223 + Hellmann-Feynman : -0.395763E-01 -0.962552E-01 0.243396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.421206E-04 -0.822335E-04 0.205635E-02 + Hartree pot. SCF incomplete : 0.118257E-05 -0.489403E-06 0.234335E-05 + Pulay + GGA : 0.395094E-01 0.961873E-01 -0.249913E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.107846E-03 -0.150663E-03 -0.445855E-02 + atom # 224 + Hellmann-Feynman : 0.390795E-01 -0.227050E-01 -0.176313E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502539E-03 0.301476E-03 -0.657790E-02 + Hartree pot. SCF incomplete : 0.460820E-06 0.286526E-06 0.119621E-05 + Pulay + GGA : -0.384910E-01 0.223777E-01 0.182508E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.863969E-04 -0.255536E-04 0.553689E-01 + atom # 225 + Hellmann-Feynman : 0.213323E-04 -0.260467E-01 0.193310E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421065E-08 -0.252107E-04 0.553553E-02 + Hartree pot. SCF incomplete : 0.258218E-08 -0.316940E-06 -0.633212E-06 + Pulay + GGA : -0.201890E-04 0.249905E-01 -0.193984E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.115006E-05 -0.108172E-02 -0.120489E-02 + atom # 226 + Hellmann-Feynman : -0.200633E+00 -0.115790E+00 0.142010E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159603E-03 0.509947E-04 -0.345451E-02 + Hartree pot. SCF incomplete : -0.485975E-06 -0.281144E-06 -0.505103E-06 + Pulay + GGA : 0.194349E+00 0.112154E+00 -0.142705E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.612478E-02 -0.358571E-02 -0.730160E-01 + atom # 227 + Hellmann-Feynman : -0.264296E-04 0.206893E+00 -0.120010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265853E-08 0.310499E-04 0.152602E-04 + Hartree pot. SCF incomplete : 0.128145E-06 -0.387100E-06 -0.121453E-05 + Pulay + GGA : 0.260231E-04 -0.206685E+00 0.119232E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.275634E-06 0.238431E-03 -0.763445E-03 + atom # 228 + Hellmann-Feynman : 0.151525E-04 -0.121719E-04 -0.309362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343743E-09 0.319320E-07 -0.144310E-02 + Hartree pot. SCF incomplete : -0.397489E-06 -0.227861E-06 0.187487E-05 + Pulay + GGA : -0.139008E-04 -0.314578E-04 0.278636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.853940E-06 -0.438256E-04 -0.321675E-01 + atom # 229 + Hellmann-Feynman : 0.313865E-01 0.180951E-01 -0.749404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275687E-05 -0.117321E-05 -0.196889E-03 + Hartree pot. SCF incomplete : -0.135968E-06 -0.101579E-06 -0.242096E-06 + Pulay + GGA : -0.316299E-01 -0.182665E-01 0.725232E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.246333E-03 -0.172693E-03 -0.243684E-01 + atom # 230 + Hellmann-Feynman : 0.186644E-05 0.937298E-01 0.517515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893445E-08 0.918006E-05 0.120598E-03 + Hartree pot. SCF incomplete : -0.122953E-05 -0.597033E-05 -0.559501E-05 + Pulay + GGA : -0.187290E-05 -0.935231E-01 -0.519061E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.124492E-05 0.209939E-03 -0.143017E-02 + atom # 231 + Hellmann-Feynman : -0.157255E-05 -0.191222E-05 0.493688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694275E-08 0.623817E-06 0.233376E-03 + Hartree pot. SCF incomplete : 0.903677E-06 0.518679E-06 0.272909E-05 + Pulay + GGA : 0.705694E-06 0.209895E-05 -0.494792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.298818E-07 0.132923E-05 -0.867775E-03 + atom # 232 + Hellmann-Feynman : 0.109349E+00 0.631721E-01 -0.433819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481720E-05 -0.280800E-05 -0.958547E-04 + Hartree pot. SCF incomplete : 0.384904E-06 0.221925E-06 -0.398385E-06 + Pulay + GGA : -0.109112E+00 -0.630331E-01 0.431955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.232587E-03 0.136467E-03 -0.196037E-02 + atom # 233 + Hellmann-Feynman : -0.118658E-04 0.209389E-01 0.670014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356973E-07 0.262248E-04 0.313515E-03 + Hartree pot. SCF incomplete : 0.565663E-07 0.222107E-05 -0.573653E-05 + Pulay + GGA : 0.127927E-04 -0.208701E-01 -0.671119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.947787E-06 0.971820E-04 -0.798040E-03 + atom # 234 + Hellmann-Feynman : -0.110216E-04 -0.111708E-04 -0.563180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123124E-07 -0.320181E-06 -0.235815E-03 + Hartree pot. SCF incomplete : 0.613288E-06 0.292273E-06 0.149400E-05 + Pulay + GGA : 0.865292E-05 0.150294E-04 0.561327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.176768E-05 0.383073E-05 -0.208708E-02 + atom # 235 + Hellmann-Feynman : 0.160141E+00 0.925627E-01 0.167684E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166527E-04 0.941715E-05 -0.151354E-03 + Hartree pot. SCF incomplete : 0.946790E-06 0.533093E-06 0.128779E-05 + Pulay + GGA : -0.159740E+00 -0.923396E-01 -0.168409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.418175E-03 0.233082E-03 -0.875224E-03 + atom # 236 + Hellmann-Feynman : -0.580606E-04 0.159285E-01 -0.143642E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661635E-06 -0.775906E-04 0.544784E-02 + Hartree pot. SCF incomplete : 0.377609E-06 -0.184329E-07 -0.227972E-05 + Pulay + GGA : 0.401697E-04 -0.157260E-01 0.144453E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.181749E-04 0.124848E-03 0.865617E-01 + atom # 237 + Hellmann-Feynman : 0.251614E-04 -0.422389E-04 0.213530E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220280E-06 0.183576E-05 0.194748E-02 + Hartree pot. SCF incomplete : 0.117800E-05 0.698391E-06 -0.114630E-05 + Pulay + GGA : -0.171934E-04 0.480733E-04 -0.219625E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.892568E-05 0.836855E-05 -0.414823E-02 + atom # 238 + Hellmann-Feynman : 0.523685E-01 0.300233E-01 -0.187045E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272760E-05 0.143799E-04 -0.640791E-02 + Hartree pot. SCF incomplete : 0.342775E-06 0.188811E-06 0.226084E-05 + Pulay + GGA : -0.521697E-01 -0.299516E-01 0.193264E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.196390E-03 0.863121E-04 0.557873E-01 + atom # 239 + Hellmann-Feynman : 0.138549E-01 -0.147351E-01 0.192335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131594E-03 -0.190395E-03 0.532588E-02 + Hartree pot. SCF incomplete : -0.910228E-07 0.455981E-07 -0.102613E-05 + Pulay + GGA : -0.135421E-01 0.148347E-01 -0.193179E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.181110E-03 -0.907059E-04 -0.311628E-02 + atom # 240 + Hellmann-Feynman : -0.246016E-05 -0.599762E-01 0.142793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.889452E-08 0.194414E-03 -0.299026E-02 + Hartree pot. SCF incomplete : -0.246223E-06 0.779652E-07 -0.711194E-06 + Pulay + GGA : 0.238588E-05 0.579757E-01 -0.143467E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.329404E-06 -0.180604E-02 -0.703781E-01 + atom # 241 + Hellmann-Feynman : -0.500114E-01 -0.467899E-01 -0.114544E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646930E-06 -0.120446E-04 0.134894E-04 + Hartree pot. SCF incomplete : 0.248478E-07 0.120011E-06 0.321856E-06 + Pulay + GGA : 0.499150E-01 0.467594E-01 0.113893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.956548E-04 -0.424263E-04 -0.636678E-03 + atom # 242 + Hellmann-Feynman : 0.265416E-01 -0.695459E-01 -0.157127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.757456E-05 0.620894E-06 -0.147201E-02 + Hartree pot. SCF incomplete : -0.352518E-06 -0.344205E-07 0.150421E-05 + Pulay + GGA : -0.263813E-01 0.668149E-01 0.130743E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.167575E-03 -0.273034E-02 -0.278545E-01 + atom # 243 + Hellmann-Feynman : 0.117932E-04 -0.178789E-01 -0.782300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661843E-08 0.639661E-05 -0.171504E-03 + Hartree pot. SCF incomplete : 0.126642E-06 -0.596684E-07 -0.207358E-06 + Pulay + GGA : -0.109200E-04 0.164909E-01 0.755013E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.993205E-06 -0.138166E-02 -0.274591E-01 + atom # 244 + Hellmann-Feynman : -0.414084E-02 -0.362982E-01 0.531312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175216E-04 -0.789185E-05 0.846538E-04 + Hartree pot. SCF incomplete : 0.747656E-05 0.440930E-05 0.124538E-04 + Pulay + GGA : 0.392814E-02 0.362062E-01 -0.533233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.187708E-03 -0.955169E-04 -0.182448E-02 + atom # 245 + Hellmann-Feynman : -0.472044E-02 -0.875378E-02 0.456830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.596700E-06 -0.706064E-05 0.214057E-03 + Hartree pot. SCF incomplete : 0.388233E-07 0.115982E-05 0.552681E-06 + Pulay + GGA : 0.476125E-02 0.867420E-02 -0.458086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.402502E-04 -0.854818E-04 -0.104118E-02 + atom # 246 + Hellmann-Feynman : 0.712450E-05 -0.117339E+00 -0.465970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197505E-08 0.967640E-05 -0.105941E-03 + Hartree pot. SCF incomplete : 0.829035E-06 -0.941666E-06 0.333179E-05 + Pulay + GGA : -0.794526E-05 0.117213E+00 0.463644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.629595E-08 -0.117598E-03 -0.242882E-02 + atom # 247 + Hellmann-Feynman : -0.130169E+00 -0.574118E-02 0.608310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116270E-04 0.164741E-05 0.265400E-03 + Hartree pot. SCF incomplete : 0.469965E-06 0.347723E-06 -0.320284E-05 + Pulay + GGA : 0.129487E+00 0.563591E-02 -0.611000E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.693118E-03 -0.103269E-03 -0.242788E-02 + atom # 248 + Hellmann-Feynman : 0.832371E-01 0.376398E-01 -0.525808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.871028E-05 -0.933028E-05 -0.246184E-03 + Hartree pot. SCF incomplete : 0.800223E-05 0.120971E-04 0.198753E-05 + Pulay + GGA : -0.834877E-01 -0.375784E-01 0.523828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : -0.233887E-03 0.641235E-04 -0.222411E-02 + atom # 249 + Hellmann-Feynman : 0.166335E-05 -0.367553E-01 0.156311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180939E-08 0.358220E-05 -0.146858E-03 + Hartree pot. SCF incomplete : 0.589379E-06 0.752607E-05 -0.105119E-04 + Pulay + GGA : -0.389672E-05 0.364562E-01 -0.158257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : -0.164218E-05 -0.287928E-03 -0.210378E-02 + atom # 250 + Hellmann-Feynman : -0.107080E+00 0.403429E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.848314E-04 0.118924E-03 0.637168E-02 + Hartree pot. SCF incomplete : 0.109652E-06 0.485464E-06 -0.219577E-05 + Pulay + GGA : 0.107391E+00 -0.396976E-01 0.142949E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : 0.395612E-03 0.764637E-03 0.865310E-01 + atom # 251 + Hellmann-Feynman : -0.103169E+00 0.138421E-01 0.243516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940320E-04 0.745707E-05 0.205559E-02 + Hartree pot. SCF incomplete : 0.179268E-06 0.125500E-05 0.236034E-05 + Pulay + GGA : 0.103044E+00 -0.138252E-01 -0.250022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.218873E-03 0.256297E-04 -0.444786E-02 + atom # 252 + Hellmann-Feynman : 0.649283E-04 0.449985E-01 -0.176326E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908446E-06 -0.562190E-03 -0.657606E-02 + Hartree pot. SCF incomplete : 0.480168E-06 0.244394E-06 0.118992E-05 + Pulay + GGA : -0.216990E-04 -0.443835E-01 0.182517E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.446180E-04 0.530442E-04 0.553438E-01 + atom # 253 + Hellmann-Feynman : 0.182223E-05 -0.625807E-01 0.201022E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.854244E-08 -0.171199E-03 0.540001E-02 + Hartree pot. SCF incomplete : 0.165181E-07 0.643136E-07 -0.144298E-05 + Pulay + GGA : -0.252138E-05 0.601588E-01 -0.201566E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.691173E-06 -0.259309E-02 -0.451714E-04 + atom # 254 + Hellmann-Feynman : -0.163106E+00 0.622597E-02 0.142296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351116E-03 -0.738501E-04 -0.269624E-02 + Hartree pot. SCF incomplete : -0.481653E-06 0.600828E-07 -0.890075E-06 + Pulay + GGA : 0.157679E+00 -0.543174E-02 -0.143005E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.507678E-02 0.720448E-03 -0.736389E-01 + atom # 255 + Hellmann-Feynman : -0.131330E-04 -0.619600E-01 -0.157600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284701E-08 -0.381272E-05 0.110028E-04 + Hartree pot. SCF incomplete : -0.956784E-07 0.468455E-06 0.521706E-07 + Pulay + GGA : 0.134501E-04 0.618060E-01 0.156693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.218586E-06 -0.157296E-03 -0.896474E-03 + atom # 256 + Hellmann-Feynman : -0.365133E-06 0.376746E-01 -0.191004E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522755E-08 0.243511E-06 -0.143924E-02 + Hartree pot. SCF incomplete : -0.129038E-06 0.180630E-06 0.111558E-05 + Pulay + GGA : 0.265830E-06 -0.350431E-01 0.163898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.223113E-06 0.263195E-02 -0.285444E-01 + atom # 257 + Hellmann-Feynman : -0.368747E-03 -0.300379E-01 -0.659796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366433E-05 -0.363133E-05 -0.208825E-03 + Hartree pot. SCF incomplete : -0.202596E-06 -0.929388E-07 -0.400865E-06 + Pulay + GGA : 0.348171E-03 0.291219E-01 0.638406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : -0.244421E-04 -0.919793E-03 -0.215991E-01 + atom # 258 + Hellmann-Feynman : 0.586278E-06 -0.640849E-01 0.407718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149954E-07 -0.158108E-04 0.546443E-04 + Hartree pot. SCF incomplete : -0.248653E-06 -0.742558E-05 0.125873E-04 + Pulay + GGA : -0.248708E-05 0.640375E-01 -0.410368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.213446E-05 -0.706399E-04 -0.258273E-02 + atom # 259 + Hellmann-Feynman : 0.104859E-04 0.294901E-01 0.453538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700693E-08 0.720063E-05 0.205653E-03 + Hartree pot. SCF incomplete : -0.278400E-06 0.954106E-07 0.695466E-06 + Pulay + GGA : -0.992261E-05 -0.292628E-01 -0.454756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.277885E-06 0.234591E-03 -0.101100E-02 + atom # 260 + Hellmann-Feynman : 0.621357E-01 -0.326118E-01 -0.414994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293502E-05 -0.206068E-05 -0.116944E-03 + Hartree pot. SCF incomplete : -0.211631E-06 -0.235277E-06 0.183384E-05 + Pulay + GGA : -0.620020E-01 0.325155E-01 0.412743E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.136415E-03 -0.985874E-04 -0.236533E-02 + atom # 261 + Hellmann-Feynman : 0.299594E-06 0.198027E-02 0.579835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249416E-07 -0.134501E-04 0.360272E-03 + Hartree pot. SCF incomplete : -0.100345E-05 0.712992E-06 -0.426945E-05 + Pulay + GGA : 0.985216E-07 -0.217996E-02 -0.582955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.580392E-06 -0.212431E-03 -0.276346E-02 + atom # 262 + Hellmann-Feynman : 0.170467E-04 -0.472431E-01 -0.460869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408302E-07 -0.216539E-04 -0.280985E-03 + Hartree pot. SCF incomplete : 0.123015E-07 0.202640E-07 0.138039E-05 + Pulay + GGA : -0.201407E-04 0.472475E-01 0.457745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.304082E-05 -0.172585E-04 -0.340311E-02 + atom # 263 + Hellmann-Feynman : 0.286091E-01 -0.180444E-01 0.193572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524020E-05 -0.187359E-04 -0.170342E-03 + Hartree pot. SCF incomplete : -0.799685E-05 -0.456510E-05 -0.105792E-04 + Pulay + GGA : -0.285303E-01 0.179768E-01 -0.196270E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.655916E-04 -0.909047E-04 -0.287892E-02 + atom # 264 + Hellmann-Feynman : -0.513985E-04 -0.127253E+00 -0.142870E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151262E-06 -0.206512E-03 0.607842E-02 + Hartree pot. SCF incomplete : -0.384863E-07 -0.640354E-08 -0.233895E-05 + Pulay + GGA : -0.180469E-05 0.127904E+00 0.143672E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.530905E-04 0.444423E-03 0.862127E-01 + atom # 265 + Hellmann-Feynman : 0.130924E-04 -0.278788E-01 0.185893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138776E-06 0.463181E-04 0.200548E-02 + Hartree pot. SCF incomplete : -0.764380E-08 -0.713594E-07 0.263111E-05 + Pulay + GGA : -0.780363E-05 0.273050E-01 -0.193853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.514237E-05 -0.527499E-03 -0.595221E-02 + atom # 266 + Hellmann-Feynman : -0.146854E-01 -0.140482E-01 -0.189934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.880537E-04 -0.820954E-03 -0.656710E-02 + Hartree pot. SCF incomplete : -0.505632E-06 -0.392744E-06 0.141436E-05 + Pulay + GGA : 0.142633E-01 0.149644E-01 0.196071E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : -0.334585E-03 0.948838E-04 0.548017E-01 + atom # 267 + Hellmann-Feynman : -0.622547E-02 -0.346819E-02 0.182164E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141598E-03 -0.100426E-03 0.545108E-02 + Hartree pot. SCF incomplete : -0.143594E-06 -0.103255E-06 -0.979430E-06 + Pulay + GGA : 0.726652E-02 0.406787E-02 -0.183109E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.899313E-03 0.499145E-03 -0.400091E-02 + atom # 268 + Hellmann-Feynman : -0.144916E-05 -0.308431E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405965E-07 -0.280050E-03 -0.299248E-02 + Hartree pot. SCF incomplete : -0.305912E-07 0.690104E-06 -0.205875E-05 + Pulay + GGA : 0.116647E-05 0.305644E-01 -0.145024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.353883E-06 -0.558088E-03 -0.642270E-01 + atom # 269 + Hellmann-Feynman : -0.156558E-02 -0.899740E-03 -0.129022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212121E-05 0.157822E-05 0.205999E-04 + Hartree pot. SCF incomplete : 0.270546E-06 0.147924E-06 -0.135711E-05 + Pulay + GGA : 0.163864E-02 0.945161E-03 0.128345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.754480E-04 0.471471E-04 -0.657472E-03 + atom # 270 + Hellmann-Feynman : 0.453956E-01 -0.344892E-01 -0.240251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114025E-04 -0.159296E-04 -0.144395E-02 + Hartree pot. SCF incomplete : -0.451101E-06 -0.227239E-06 0.183958E-05 + Pulay + GGA : -0.429630E-01 0.332386E-01 0.210563E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.242070E-02 -0.126673E-02 -0.311298E-01 + atom # 271 + Hellmann-Feynman : 0.200798E-05 -0.638120E-01 -0.636648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275073E-08 0.348222E-05 -0.221422E-03 + Hartree pot. SCF incomplete : -0.184047E-06 0.175082E-06 -0.323336E-06 + Pulay + GGA : -0.237825E-05 0.626946E-01 0.616174E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.557066E-06 -0.111376E-02 -0.206962E-01 + atom # 272 + Hellmann-Feynman : -0.819130E-01 -0.472283E-01 0.422262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.533405E-05 -0.368205E-05 0.629692E-04 + Hartree pot. SCF incomplete : -0.554503E-06 -0.293947E-06 0.543929E-06 + Pulay + GGA : 0.817745E-01 0.471576E-01 -0.424947E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.144359E-03 -0.746783E-04 -0.262123E-02 + atom # 273 + Hellmann-Feynman : 0.129708E-02 -0.423043E-01 0.461999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.938787E-05 -0.131116E-04 0.186113E-03 + Hartree pot. SCF incomplete : -0.390537E-07 -0.287806E-06 0.105041E-05 + Pulay + GGA : -0.125198E-02 0.422217E-01 -0.463340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.356795E-04 -0.960197E-04 -0.115348E-02 + atom # 274 + Hellmann-Feynman : -0.229481E-04 -0.193670E-01 -0.385145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.445044E-08 0.113276E-04 -0.123502E-03 + Hartree pot. SCF incomplete : 0.136120E-06 -0.245133E-05 0.518193E-05 + Pulay + GGA : 0.216223E-04 0.193827E-01 0.382595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.118523E-05 0.245424E-04 -0.266858E-02 + atom # 275 + Hellmann-Feynman : 0.630482E-02 0.356882E-02 0.623970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443503E-06 0.246421E-05 0.357171E-03 + Hartree pot. SCF incomplete : -0.183733E-06 -0.806509E-07 0.138029E-06 + Pulay + GGA : -0.617015E-02 -0.349310E-02 -0.626946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.134923E-03 0.781091E-04 -0.261903E-02 + atom # 276 + Hellmann-Feynman : 0.583205E-02 -0.284591E-01 -0.418970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.773672E-05 0.101745E-04 -0.232620E-03 + Hartree pot. SCF incomplete : 0.617882E-05 -0.101528E-04 0.214833E-05 + Pulay + GGA : -0.583596E-02 0.284770E-01 0.415669E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : -0.546738E-05 0.179241E-04 -0.353151E-02 + atom # 277 + Hellmann-Feynman : -0.109325E-04 -0.287174E-01 0.121023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284183E-07 0.179076E-04 -0.140771E-03 + Hartree pot. SCF incomplete : 0.877927E-06 0.554284E-05 0.748525E-05 + Pulay + GGA : 0.734656E-05 0.286641E-01 -0.123925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.267959E-05 -0.298776E-04 -0.303563E-02 + atom # 278 + Hellmann-Feynman : -0.786948E-01 -0.455545E-01 -0.144699E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408793E-03 -0.197722E-03 0.558058E-02 + Hartree pot. SCF incomplete : -0.221835E-06 -0.128955E-06 -0.249961E-05 + Pulay + GGA : 0.794124E-01 0.460419E-01 0.145500E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : 0.308662E-03 0.289571E-03 0.856156E-01 + atom # 279 + Hellmann-Feynman : -0.587238E-01 -0.356375E-01 0.236224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.490082E-04 0.226133E-04 0.203865E-02 + Hartree pot. SCF incomplete : 0.424719E-06 -0.134522E-06 0.150841E-05 + Pulay + GGA : 0.588853E-01 0.354587E-01 -0.243649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : 0.112894E-03 -0.156376E-03 -0.538479E-02 + atom # 280 + Hellmann-Feynman : 0.506722E-04 -0.137105E-01 -0.179936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587814E-06 -0.185227E-03 -0.649127E-02 + Hartree pot. SCF incomplete : -0.404399E-06 -0.583488E-06 0.133132E-05 + Pulay + GGA : -0.190332E-04 0.136016E-01 0.186052E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.318225E-04 -0.294714E-03 0.546726E-01 + atom # 281 + Hellmann-Feynman : -0.543239E-01 0.315311E-01 0.201021E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132180E-03 0.575444E-04 0.540006E-02 + Hartree pot. SCF incomplete : 0.505362E-07 -0.123316E-07 -0.144157E-05 + Pulay + GGA : 0.522280E-01 -0.303255E-01 -0.201566E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.222802E-02 0.126313E-02 -0.486929E-04 + atom # 282 + Hellmann-Feynman : -0.267879E-01 0.155389E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207184E-03 0.784459E-04 -0.299216E-02 + Hartree pot. SCF incomplete : 0.589071E-06 -0.382862E-06 -0.205056E-05 + Pulay + GGA : 0.265447E-01 -0.154013E-01 -0.145024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.449787E-03 0.215603E-03 -0.642253E-01 + atom # 283 + Hellmann-Feynman : -0.537031E-01 0.310067E-01 -0.157610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355209E-05 0.296418E-05 0.113938E-04 + Hartree pot. SCF incomplete : 0.358717E-06 -0.297235E-06 0.582943E-07 + Pulay + GGA : 0.535695E-01 -0.309277E-01 0.156704E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.136802E-03 0.816697E-04 -0.894863E-03 + atom # 284 + Hellmann-Feynman : -0.714863E-02 0.566198E-01 -0.240188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194071E-04 -0.195111E-05 -0.144384E-02 + Hartree pot. SCF incomplete : -0.427086E-06 -0.282632E-06 0.185111E-05 + Pulay + GGA : 0.731858E-02 -0.539481E-01 0.210501E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.150117E-03 0.266945E-02 -0.311288E-01 + atom # 285 + Hellmann-Feynman : -0.552383E-01 0.318745E-01 -0.636618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300610E-05 -0.132929E-05 -0.221389E-03 + Hartree pot. SCF incomplete : 0.682164E-07 -0.244788E-06 -0.329456E-06 + Pulay + GGA : 0.542974E-01 -0.313616E-01 0.616144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.937826E-03 0.511391E-03 -0.206957E-01 + atom # 286 + Hellmann-Feynman : -0.555761E-01 0.321438E-01 0.407756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135406E-04 0.779472E-05 0.549655E-04 + Hartree pot. SCF incomplete : -0.664570E-05 0.359494E-05 0.125199E-04 + Pulay + GGA : 0.555279E-01 -0.320995E-01 -0.410402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.683558E-04 0.557250E-04 -0.257821E-02 + atom # 287 + Hellmann-Feynman : -0.359720E-01 0.223253E-01 0.461983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159733E-04 -0.123979E-05 0.186317E-03 + Hartree pot. SCF incomplete : -0.288523E-06 0.114496E-06 0.104490E-05 + Pulay + GGA : 0.359180E-01 -0.222366E-01 -0.463325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.702528E-04 0.875576E-04 -0.115445E-02 + atom # 288 + Hellmann-Feynman : -0.168066E-01 0.972388E-02 -0.385166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103503E-04 -0.606627E-05 -0.123493E-03 + Hartree pot. SCF incomplete : -0.209766E-05 0.140815E-05 0.519722E-05 + Pulay + GGA : 0.168151E-01 -0.971924E-02 0.382615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.167612E-04 -0.160821E-07 -0.266900E-02 + atom # 289 + Hellmann-Feynman : 0.174338E-02 -0.102899E-02 0.579845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145651E-04 0.779584E-05 0.359594E-03 + Hartree pot. SCF incomplete : 0.142756E-06 -0.121243E-05 -0.431271E-05 + Pulay + GGA : -0.193620E-02 0.117678E-02 -0.582982E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.207247E-03 0.154379E-03 -0.278213E-02 + atom # 290 + Hellmann-Feynman : -0.217514E-01 0.193619E-01 -0.419002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560186E-05 -0.136395E-04 -0.232529E-03 + Hartree pot. SCF incomplete : -0.593972E-05 0.103183E-04 0.220218E-05 + Pulay + GGA : 0.217460E-01 -0.193468E-01 0.415699E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : -0.581259E-05 0.118628E-04 -0.353289E-02 + atom # 291 + Hellmann-Feynman : -0.249138E-01 0.143068E-01 0.120997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150153E-04 -0.965715E-05 -0.140895E-03 + Hartree pot. SCF incomplete : 0.526922E-05 -0.207412E-05 0.756231E-05 + Pulay + GGA : 0.248544E-01 -0.142490E-01 -0.123915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.391250E-04 0.460776E-04 -0.305138E-02 + atom # 292 + Hellmann-Feynman : -0.110112E+00 0.635316E-01 -0.142872E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213250E-03 0.163982E-03 0.607114E-02 + Hartree pot. SCF incomplete : -0.362944E-07 -0.567371E-07 -0.235541E-05 + Pulay + GGA : 0.110598E+00 -0.638389E-01 0.143673E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.272993E-03 -0.143391E-03 0.861797E-01 + atom # 293 + Hellmann-Feynman : -0.600403E-01 -0.332570E-01 0.236206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922151E-05 -0.502152E-04 0.203795E-02 + Hartree pot. SCF incomplete : 0.766347E-07 0.414391E-06 0.144514E-05 + Pulay + GGA : 0.599605E-01 0.334968E-01 -0.243615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.889111E-04 0.190060E-03 -0.536959E-02 + atom # 294 + Hellmann-Feynman : -0.115841E-01 0.649623E-02 -0.179933E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175640E-03 0.118338E-03 -0.649097E-02 + Hartree pot. SCF incomplete : -0.690852E-06 -0.466123E-07 0.131616E-05 + Pulay + GGA : 0.115328E-01 -0.647850E-02 0.186051E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.227598E-03 0.136027E-03 0.546956E-01 + atom # 295 + Hellmann-Feynman : -0.198275E-01 -0.438189E-02 0.192348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.830023E-04 0.180760E-03 0.532558E-02 + Hartree pot. SCF incomplete : 0.685194E-07 -0.158856E-06 -0.111451E-05 + Pulay + GGA : 0.197600E-01 0.405814E-02 -0.193191E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.150481E-03 -0.143146E-03 -0.310951E-02 + atom # 296 + Hellmann-Feynman : -0.762328E-01 -0.144193E+00 0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147151E-03 0.279522E-03 -0.269644E-02 + Hartree pot. SCF incomplete : -0.192326E-06 -0.436416E-06 -0.889891E-06 + Pulay + GGA : 0.742060E-01 0.139092E+00 -0.143004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.187985E-02 -0.482132E-02 -0.736400E-01 + atom # 297 + Hellmann-Feynman : -0.154865E-01 0.666772E-01 -0.114499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113247E-04 0.651136E-05 0.138937E-04 + Hartree pot. SCF incomplete : -0.526156E-07 0.237114E-06 0.228348E-06 + Pulay + GGA : 0.155106E-01 -0.665793E-01 0.113849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.126855E-04 0.104579E-03 -0.635849E-03 + atom # 298 + Hellmann-Feynman : 0.326380E-01 -0.188487E-01 -0.190999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166921E-06 -0.122914E-06 -0.143909E-02 + Hartree pot. SCF incomplete : 0.790608E-07 -0.202918E-06 0.113055E-05 + Pulay + GGA : -0.303225E-01 0.174671E-01 0.163891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.231581E-02 -0.138189E-02 -0.285450E-01 + atom # 299 + Hellmann-Feynman : -0.261505E-01 0.146817E-01 -0.659843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498172E-05 -0.666572E-06 -0.208508E-03 + Hartree pot. SCF incomplete : -0.198663E-06 -0.122915E-06 -0.391800E-06 + Pulay + GGA : 0.253739E-01 -0.142860E-01 0.638450E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.781737E-03 0.394935E-03 -0.216024E-01 + atom # 300 + Hellmann-Feynman : -0.293337E-01 0.217302E-01 0.531296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146253E-04 -0.111391E-04 0.859500E-04 + Hartree pot. SCF incomplete : -0.192915E-06 -0.742550E-05 0.122948E-04 + Pulay + GGA : 0.293563E-01 -0.214903E-01 -0.533198E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.778119E-05 0.221410E-03 -0.180358E-02 + atom # 301 + Hellmann-Feynman : 0.255886E-01 -0.147340E-01 0.453507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638680E-05 -0.286786E-05 0.205533E-03 + Hartree pot. SCF incomplete : -0.611123E-07 -0.282353E-06 0.688807E-06 + Pulay + GGA : -0.253919E-01 0.146250E-01 -0.454726E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.203012E-03 -0.112153E-03 -0.101225E-02 + atom # 302 + Hellmann-Feynman : 0.281258E-02 0.701280E-01 -0.414990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213444E-06 0.401438E-05 -0.115659E-03 + Hartree pot. SCF incomplete : -0.256537E-06 -0.197774E-06 0.180714E-05 + Pulay + GGA : -0.283222E-02 -0.699551E-01 0.412739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.196829E-04 0.176765E-03 -0.236476E-02 + atom # 303 + Hellmann-Feynman : 0.600660E-01 0.115494E+00 0.608366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503748E-05 0.901567E-05 0.265314E-03 + Hartree pot. SCF incomplete : -0.999694E-06 0.682606E-06 -0.442540E-05 + Pulay + GGA : -0.598245E-01 -0.114813E+00 -0.611077E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.245558E-03 0.690820E-03 -0.245057E-02 + atom # 304 + Hellmann-Feynman : -0.409612E-01 0.237631E-01 -0.460902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180356E-04 0.958218E-05 -0.280599E-03 + Hartree pot. SCF incomplete : 0.422592E-08 0.761843E-07 0.146383E-05 + Pulay + GGA : 0.409589E-01 -0.237340E-01 0.457791E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : -0.203172E-04 0.387751E-04 -0.339033E-02 + atom # 305 + Hellmann-Feynman : -0.144492E-02 0.338776E-01 0.193595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187009E-04 0.355349E-05 -0.169721E-03 + Hartree pot. SCF incomplete : -0.787519E-05 -0.468734E-05 -0.105296E-04 + Pulay + GGA : 0.141316E-02 -0.337081E-01 -0.196309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.583353E-04 0.168349E-03 -0.289396E-02 + atom # 306 + Hellmann-Feynman : 0.884342E-01 0.724947E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219360E-04 -0.791485E-04 0.635718E-02 + Hartree pot. SCF incomplete : 0.263715E-06 0.164810E-06 -0.229835E-05 + Pulay + GGA : -0.881014E-01 -0.731252E-01 0.142949E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.354989E-03 -0.709523E-03 0.864927E-01 + atom # 307 + Hellmann-Feynman : -0.241527E-01 0.138279E-01 0.185796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362693E-04 -0.220840E-04 0.200422E-02 + Hartree pot. SCF incomplete : -0.702118E-07 0.619297E-07 0.261886E-05 + Pulay + GGA : 0.236312E-01 -0.135010E-01 -0.193757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.485354E-03 0.304821E-03 -0.595414E-02 + atom # 308 + Hellmann-Feynman : -0.193565E-01 -0.598846E-02 -0.189928E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.678739E-03 0.511828E-03 -0.656861E-02 + Hartree pot. SCF incomplete : -0.585524E-06 -0.244529E-06 0.141245E-05 + Pulay + GGA : 0.199585E-01 0.510501E-02 0.196066E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.773599E-04 -0.371868E-03 0.548163E-01 + atom # 309 + Hellmann-Feynman : -0.167040E+00 -0.962575E-01 0.187568E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237417E-03 0.118217E-03 0.538986E-02 + Hartree pot. SCF incomplete : -0.272013E-07 -0.184651E-07 -0.119857E-05 + Pulay + GGA : 0.161313E+00 0.929497E-01 -0.188550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.548953E-02 -0.318955E-02 -0.442540E-02 + atom # 310 + Hellmann-Feynman : -0.109826E+00 -0.901519E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592231E-03 0.357138E-03 -0.197276E-02 + Hartree pot. SCF incomplete : -0.410739E-06 0.102800E-06 -0.255266E-05 + Pulay + GGA : 0.106144E+00 0.860225E-01 -0.144443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.308961E-02 -0.377209E-02 -0.672267E-01 + atom # 311 + Hellmann-Feynman : -0.212307E-01 -0.122602E-01 -0.120070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141855E-04 0.901365E-05 0.396812E-05 + Hartree pot. SCF incomplete : 0.193298E-06 0.861178E-07 -0.131201E-05 + Pulay + GGA : 0.211089E-01 0.121903E-01 0.119269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.107472E-03 -0.608175E-04 -0.797793E-03 + atom # 312 + Hellmann-Feynman : -0.735423E-01 0.118004E-01 -0.157216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.324799E-05 -0.683397E-05 -0.147185E-02 + Hartree pot. SCF incomplete : -0.281608E-07 -0.213063E-06 0.161487E-05 + Pulay + GGA : 0.711305E-01 -0.106370E-01 0.130829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.241513E-02 0.115639E-02 -0.278575E-01 + atom # 313 + Hellmann-Feynman : -0.606344E-01 -0.437278E-01 -0.691709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189384E-05 0.202805E-05 -0.190207E-03 + Hartree pot. SCF incomplete : -0.153146E-06 0.757849E-08 -0.124790E-06 + Pulay + GGA : 0.585909E-01 0.437416E-01 0.665662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.204167E-02 0.157835E-04 -0.262373E-01 + atom # 314 + Hellmann-Feynman : -0.649780E-01 -0.374360E-01 0.562667E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103603E-04 0.601410E-05 0.101869E-03 + Hartree pot. SCF incomplete : -0.225419E-06 -0.894932E-07 0.392285E-06 + Pulay + GGA : 0.653082E-01 0.376287E-01 -0.564149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.340331E-03 0.198684E-03 -0.137980E-02 + atom # 315 + Hellmann-Feynman : -0.525137E-02 0.847059E-02 0.456848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.618562E-05 0.508455E-05 0.214330E-03 + Hartree pot. SCF incomplete : 0.116495E-06 -0.454187E-06 0.129505E-05 + Pulay + GGA : 0.516132E-02 -0.846518E-02 -0.458104E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.961166E-04 0.100361E-04 -0.104020E-02 + atom # 316 + Hellmann-Feynman : -0.773584E-02 -0.626396E-01 -0.457010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504778E-05 0.150371E-05 -0.109660E-03 + Hartree pot. SCF incomplete : 0.393476E-08 -0.217184E-05 0.500578E-05 + Pulay + GGA : 0.782053E-02 0.626721E-01 0.454713E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.897426E-04 0.318178E-04 -0.240186E-02 + atom # 317 + Hellmann-Feynman : 0.100451E+00 0.579923E-01 0.710077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401675E-04 0.232376E-04 0.303187E-03 + Hartree pot. SCF incomplete : -0.269417E-06 -0.166842E-06 -0.221708E-06 + Pulay + GGA : -0.998209E-01 -0.576385E-01 -0.712002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.669537E-03 0.376844E-03 -0.162208E-02 + atom # 318 + Hellmann-Feynman : -0.905765E-02 -0.908381E-01 -0.525816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117865E-04 -0.340193E-05 -0.245632E-03 + Hartree pot. SCF incomplete : 0.617223E-05 -0.101317E-04 0.205674E-05 + Pulay + GGA : 0.924817E-02 0.910264E-01 0.523851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.184899E-03 0.174749E-03 -0.220856E-02 + atom # 319 + Hellmann-Feynman : 0.106165E-01 -0.111270E+00 0.128131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.851287E-05 -0.202614E-04 -0.139709E-03 + Hartree pot. SCF incomplete : 0.624228E-06 0.595171E-05 0.800483E-05 + Pulay + GGA : -0.981684E-02 0.111639E+00 -0.129632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.808798E-03 0.354532E-03 -0.163321E-02 + atom # 320 + Hellmann-Feynman : 0.333129E-01 0.190934E-01 -0.141486E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272450E-04 0.224939E-04 0.667438E-02 + Hartree pot. SCF incomplete : 0.759200E-06 0.462184E-06 -0.260625E-05 + Pulay + GGA : -0.337560E-01 -0.193408E-01 0.142287E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.469594E-03 -0.224395E-03 0.867882E-01 + atom # 321 + Hellmann-Feynman : 0.635522E-01 0.823130E-01 0.243459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512702E-04 0.786269E-04 0.205552E-02 + Hartree pot. SCF incomplete : 0.138724E-06 -0.480433E-06 0.153212E-05 + Pulay + GGA : -0.634899E-01 -0.821907E-01 -0.249980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.113777E-03 0.200480E-03 -0.446468E-02 + atom # 322 + Hellmann-Feynman : 0.678924E-01 0.704727E-01 -0.211345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130083E-02 0.337228E-03 -0.696223E-02 + Hartree pot. SCF incomplete : -0.383837E-06 -0.139764E-06 0.213116E-05 + Pulay + GGA : -0.669872E-01 -0.718755E-01 0.217627E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.395958E-03 -0.106573E-02 0.558616E-01 + atom # 323 + Hellmann-Feynman : -0.138447E-01 -0.147417E-01 0.192335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131548E-03 -0.190372E-03 0.532586E-02 + Hartree pot. SCF incomplete : -0.111519E-06 0.142268E-06 -0.112006E-05 + Pulay + GGA : 0.135320E-01 0.148409E-01 -0.193179E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.181197E-03 -0.910474E-04 -0.311586E-02 + atom # 324 + Hellmann-Feynman : -0.133122E+00 -0.498576E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640971E-03 0.272718E-03 -0.197305E-02 + Hartree pot. SCF incomplete : -0.112449E-06 -0.404751E-06 -0.254307E-05 + Pulay + GGA : 0.127709E+00 0.487275E-01 -0.144443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477210E-02 -0.857805E-03 -0.672247E-01 + atom # 325 + Hellmann-Feynman : 0.500054E-01 -0.467779E-01 -0.114535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.631656E-06 -0.120438E-04 0.135080E-04 + Hartree pot. SCF incomplete : 0.180072E-06 -0.152830E-06 0.216245E-06 + Pulay + GGA : -0.499095E-01 0.467478E-01 0.113884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.954616E-04 -0.423165E-04 -0.637236E-03 + atom # 326 + Hellmann-Feynman : -0.265215E-01 -0.695514E-01 -0.157144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.757567E-05 0.621295E-06 -0.147201E-02 + Hartree pot. SCF incomplete : -0.201030E-06 0.707603E-07 0.159936E-05 + Pulay + GGA : 0.263622E-01 0.668200E-01 0.130759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.167133E-03 -0.273079E-02 -0.278546E-01 + atom # 327 + Hellmann-Feynman : -0.682488E-01 -0.306925E-01 -0.691639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222803E-05 0.126912E-05 -0.190287E-03 + Hartree pot. SCF incomplete : -0.476713E-07 -0.139181E-06 -0.131106E-06 + Pulay + GGA : 0.672629E-01 0.288712E-01 0.665598E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.983717E-03 -0.182015E-02 -0.262314E-01 + atom # 328 + Hellmann-Feynman : 0.414012E-02 -0.363041E-01 0.531320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175273E-04 -0.787725E-05 0.846583E-04 + Hartree pot. SCF incomplete : -0.658928E-05 0.361148E-05 0.122307E-04 + Pulay + GGA : -0.393002E-02 0.362128E-01 -0.533242E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.185980E-03 -0.955555E-04 -0.182467E-02 + atom # 329 + Hellmann-Feynman : 0.474244E-02 -0.874544E-02 0.456834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599026E-06 -0.705606E-05 0.214041E-03 + Hartree pot. SCF incomplete : -0.347733E-06 0.292367E-06 0.126151E-05 + Pulay + GGA : -0.478277E-02 0.866648E-02 -0.458089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.400728E-04 -0.857207E-04 -0.104040E-02 + atom # 330 + Hellmann-Feynman : -0.581825E-01 0.246724E-01 -0.457016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367654E-05 0.368654E-05 -0.109958E-03 + Hartree pot. SCF incomplete : -0.190172E-05 0.114002E-05 0.504226E-05 + Pulay + GGA : 0.582519E-01 -0.246128E-01 0.454718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.711549E-04 0.643960E-04 -0.240293E-02 + atom # 331 + Hellmann-Feynman : 0.130151E+00 -0.574317E-02 0.608334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116535E-04 0.164849E-05 0.265369E-03 + Hartree pot. SCF incomplete : 0.119994E-06 -0.120178E-05 -0.443688E-05 + Pulay + GGA : -0.129470E+00 0.564054E-02 -0.611018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.693487E-03 -0.102178E-03 -0.242221E-02 + atom # 332 + Hellmann-Feynman : -0.832257E-01 0.376591E-01 -0.525814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.870354E-05 -0.932117E-05 -0.246195E-03 + Hartree pot. SCF incomplete : -0.591506E-05 0.102483E-04 0.210570E-05 + Pulay + GGA : 0.834723E-01 -0.375958E-01 0.523834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : 0.232017E-03 0.642314E-04 -0.222412E-02 + atom # 333 + Hellmann-Feynman : -0.911447E-01 0.648545E-01 0.128095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128861E-04 0.165509E-04 -0.140484E-03 + Hartree pot. SCF incomplete : 0.540645E-05 -0.247885E-05 0.799314E-05 + Pulay + GGA : 0.918611E-01 -0.643704E-01 -0.129600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : 0.708930E-03 0.498137E-03 -0.163832E-02 + atom # 334 + Hellmann-Feynman : 0.106951E+00 0.403504E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.855007E-04 0.119108E-03 0.637157E-02 + Hartree pot. SCF incomplete : 0.265774E-06 0.132107E-06 -0.228786E-05 + Pulay + GGA : -0.107326E+00 -0.397191E-01 0.142950E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : -0.459812E-03 0.750452E-03 0.865236E-01 + atom # 335 + Hellmann-Feynman : 0.103189E+00 0.138184E-01 0.243497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.937228E-04 0.749589E-05 0.205557E-02 + Hartree pot. SCF incomplete : -0.362217E-06 0.320371E-06 0.152297E-05 + Pulay + GGA : -0.103055E+00 -0.138037E-01 -0.249999E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.226792E-03 0.224377E-04 -0.444457E-02 + atom # 336 + Hellmann-Feynman : 0.951928E-01 0.233223E-01 -0.211333E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379625E-03 -0.126815E-02 -0.694644E-02 + Hartree pot. SCF incomplete : -0.295640E-06 -0.260473E-06 0.213924E-05 + Pulay + GGA : -0.959023E-01 -0.219012E-01 0.217614E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.108943E-02 0.152731E-03 0.558650E-01 + atom # 337 + Hellmann-Feynman : -0.832359E-01 -0.250778E-01 0.190825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287372E-03 -0.267220E-03 0.523565E-02 + Hartree pot. SCF incomplete : 0.159997E-06 0.282784E-06 -0.144038E-05 + Pulay + GGA : 0.793923E-01 0.249372E-01 -0.191854E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.355610E-02 -0.407520E-03 -0.505951E-02 + atom # 338 + Hellmann-Feynman : -0.157611E+00 -0.240720E-01 0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.716160E-03 -0.196067E-03 -0.118551E-02 + Hartree pot. SCF incomplete : -0.279713E-06 0.259600E-06 -0.277624E-05 + Pulay + GGA : 0.150579E+00 0.234936E-01 -0.145223E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.631557E-02 -0.774178E-03 -0.624498E-01 + atom # 339 + Hellmann-Feynman : -0.333970E-02 -0.670759E-01 -0.168164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616298E-06 0.145099E-04 -0.312834E-05 + Hartree pot. SCF incomplete : -0.144133E-06 0.472844E-07 0.158561E-06 + Pulay + GGA : 0.333576E-02 0.670039E-01 0.167184E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.347290E-05 -0.575080E-04 -0.982210E-03 + atom # 340 + Hellmann-Feynman : -0.570727E-01 0.289713E-02 -0.207442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259567E-04 0.175380E-04 -0.145729E-02 + Hartree pot. SCF incomplete : 0.437465E-06 0.529099E-06 0.116895E-05 + Pulay + GGA : 0.552820E-01 -0.217351E-02 0.177734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.181625E-02 0.741687E-03 -0.311650E-01 + atom # 341 + Hellmann-Feynman : -0.544079E-01 -0.145602E-01 -0.667388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232984E-04 0.113206E-04 -0.209554E-03 + Hartree pot. SCF incomplete : -0.352533E-06 -0.176070E-06 -0.770311E-06 + Pulay + GGA : 0.524076E-01 0.139626E-01 0.643155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.202394E-02 -0.586510E-03 -0.244437E-01 + atom # 342 + Hellmann-Feynman : -0.586027E-02 -0.552017E-01 0.427014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591031E-05 0.717709E-05 0.114004E-03 + Hartree pot. SCF incomplete : 0.697421E-05 0.407492E-05 -0.525362E-05 + Pulay + GGA : 0.603347E-02 0.551068E-01 -0.429299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.186087E-03 -0.836858E-04 -0.217566E-02 + atom # 343 + Hellmann-Feynman : 0.134970E-01 -0.583297E-02 0.444933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140276E-04 0.102948E-04 0.176460E-03 + Hartree pot. SCF incomplete : -0.824108E-06 0.861934E-06 -0.218589E-07 + Pulay + GGA : -0.134645E-01 0.599507E-02 -0.446265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.457597E-04 0.173259E-03 -0.115596E-02 + atom # 344 + Hellmann-Feynman : 0.149486E-01 -0.699377E-01 -0.486848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869174E-05 0.125402E-04 -0.111689E-03 + Hartree pot. SCF incomplete : 0.102467E-05 0.224989E-06 0.612638E-07 + Pulay + GGA : -0.147664E-01 0.698087E-01 0.484664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.191926E-03 -0.116295E-03 -0.229630E-02 + atom # 345 + Hellmann-Feynman : 0.747488E-01 -0.123697E-01 0.768256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129082E-04 -0.131360E-04 0.240811E-03 + Hartree pot. SCF incomplete : -0.167570E-05 -0.844847E-06 -0.439326E-05 + Pulay + GGA : -0.749971E-01 0.125112E-01 -0.771133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.262842E-03 0.127541E-03 -0.264019E-02 + atom # 346 + Hellmann-Feynman : -0.553162E-01 -0.179056E-01 -0.482714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843458E-05 0.200014E-05 -0.220838E-03 + Hartree pot. SCF incomplete : -0.145077E-04 -0.925088E-06 0.178856E-05 + Pulay + GGA : 0.555731E-01 0.181402E-01 0.480441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : 0.250851E-03 0.235641E-03 -0.249128E-02 + atom # 347 + Hellmann-Feynman : 0.102331E-01 -0.334365E-01 0.160911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155672E-04 0.528155E-05 -0.182428E-03 + Hartree pot. SCF incomplete : -0.111460E-05 -0.214734E-05 0.141103E-05 + Pulay + GGA : -0.978130E-02 0.335772E-01 -0.162023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : 0.435120E-03 0.143744E-03 -0.129330E-02 + atom # 348 + Hellmann-Feynman : 0.118005E+00 -0.547877E-01 -0.142424E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338507E-04 -0.150121E-02 0.908422E-02 + Hartree pot. SCF incomplete : 0.547585E-06 -0.211697E-06 -0.141887E-05 + Pulay + GGA : -0.119604E+00 0.573443E-01 0.143192E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.156468E-02 0.105522E-02 0.858023E-01 + atom # 349 + Hellmann-Feynman : 0.204279E+00 0.908076E-02 0.270592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401736E-05 0.252966E-04 0.185418E-02 + Hartree pot. SCF incomplete : -0.165461E-05 0.242257E-06 0.146428E-05 + Pulay + GGA : -0.204008E+00 -0.861451E-02 -0.276281E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.273184E-03 0.491791E-03 -0.383341E-02 + atom # 350 + Hellmann-Feynman : 0.259777E+00 -0.312275E-01 -0.197844E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363300E-03 -0.192729E-02 -0.851122E-02 + Hartree pot. SCF incomplete : -0.467221E-06 -0.534945E-06 0.126673E-05 + Pulay + GGA : -0.260485E+00 0.341369E-01 0.204443E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.344728E-03 0.981608E-03 0.574816E-01 + atom # 351 + Hellmann-Feynman : 0.623957E-02 -0.346384E-02 0.182165E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141548E-03 -0.100408E-03 0.545111E-02 + Hartree pot. SCF incomplete : 0.472036E-06 0.135639E-07 -0.799801E-06 + Pulay + GGA : -0.728144E-02 0.406392E-02 -0.183110E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.899848E-03 0.499688E-03 -0.400007E-02 + atom # 352 + Hellmann-Feynman : -0.857650E-01 0.495914E-01 0.144599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431286E-03 -0.289604E-03 -0.226434E-02 + Hartree pot. SCF incomplete : -0.206609E-06 0.361047E-06 -0.182527E-05 + Pulay + GGA : 0.816982E-01 -0.472417E-01 -0.145206E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.363572E-02 0.206048E-02 -0.629457E-01 + atom # 353 + Hellmann-Feynman : 0.155756E-02 -0.903618E-03 -0.129012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210923E-05 0.158408E-05 0.205927E-04 + Hartree pot. SCF incomplete : -0.128892E-06 0.368940E-06 -0.790326E-06 + Pulay + GGA : -0.163159E-02 0.948368E-03 0.128335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.762678E-04 0.467031E-04 -0.656786E-03 + atom # 354 + Hellmann-Feynman : -0.453742E-01 -0.344996E-01 -0.240261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114002E-04 -0.159313E-04 -0.144394E-02 + Hartree pot. SCF incomplete : 0.522747E-06 -0.607321E-07 0.162909E-05 + Pulay + GGA : 0.429399E-01 0.332486E-01 0.210572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.242238E-02 -0.126696E-02 -0.311304E-01 + atom # 355 + Hellmann-Feynman : 0.293070E-01 -0.169801E-01 -0.663550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838976E-05 -0.459769E-05 -0.215252E-03 + Hartree pot. SCF incomplete : -0.648304E-06 -0.118872E-06 -0.804897E-06 + Pulay + GGA : -0.288405E-01 0.166781E-01 0.638771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.474243E-03 -0.306729E-03 -0.249951E-01 + atom # 356 + Hellmann-Feynman : 0.819184E-01 -0.472288E-01 0.422274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533050E-05 -0.371306E-05 0.629973E-04 + Hartree pot. SCF incomplete : 0.241220E-06 -0.453983E-06 0.776299E-06 + Pulay + GGA : -0.817807E-01 0.471597E-01 -0.424961E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.143312E-03 -0.732704E-04 -0.262347E-02 + atom # 357 + Hellmann-Feynman : -0.127939E-02 -0.423110E-01 0.462007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.938597E-05 -0.131159E-04 0.186130E-03 + Hartree pot. SCF incomplete : 0.153977E-06 -0.874465E-06 -0.676254E-08 + Pulay + GGA : 0.123329E-02 0.422293E-01 -0.463348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.365694E-04 -0.956355E-04 -0.115511E-02 + atom # 358 + Hellmann-Feynman : -0.864736E-02 0.491641E-02 -0.390663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152240E-04 -0.942670E-05 -0.107032E-03 + Hartree pot. SCF incomplete : 0.780989E-06 0.756863E-06 0.104633E-06 + Pulay + GGA : 0.868986E-02 -0.493752E-02 0.388163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.585055E-04 -0.297817E-04 -0.260691E-02 + atom # 359 + Hellmann-Feynman : -0.630683E-02 0.356391E-02 0.623940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420640E-06 0.241893E-05 0.357162E-03 + Hartree pot. SCF incomplete : -0.411340E-07 0.557736E-06 -0.112148E-05 + Pulay + GGA : 0.617105E-02 -0.348829E-02 -0.626916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.136239E-03 0.785973E-04 -0.262055E-02 + atom # 360 + Hellmann-Feynman : -0.581968E-02 -0.284686E-01 -0.418982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778420E-05 0.101620E-04 -0.232598E-03 + Hartree pot. SCF incomplete : -0.813046E-05 -0.118366E-04 0.171098E-05 + Pulay + GGA : 0.582143E-02 0.284881E-01 0.415680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : 0.139656E-05 0.178325E-04 -0.353242E-02 + atom # 361 + Hellmann-Feynman : 0.355782E-01 -0.205290E-01 0.112404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482051E-05 -0.374385E-05 -0.206611E-03 + Hartree pot. SCF incomplete : -0.226197E-05 0.229875E-06 0.886867E-06 + Pulay + GGA : -0.355052E-01 0.205028E-01 -0.115394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.755332E-04 -0.296859E-04 -0.319637E-02 + atom # 362 + Hellmann-Feynman : 0.784693E-01 -0.455567E-01 -0.144699E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408618E-03 -0.197532E-03 0.558082E-02 + Hartree pot. SCF incomplete : -0.161832E-06 -0.128264E-06 -0.171462E-05 + Pulay + GGA : -0.793117E-01 0.460387E-01 0.145500E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : -0.434018E-03 0.284367E-03 0.856338E-01 + atom # 363 + Hellmann-Feynman : 0.587309E-01 -0.356172E-01 0.236245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487508E-04 0.226167E-04 0.203866E-02 + Hartree pot. SCF incomplete : -0.587077E-06 -0.114429E-05 0.206197E-05 + Pulay + GGA : -0.588896E-01 0.354381E-01 -0.243672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : -0.110469E-03 -0.157567E-03 -0.538629E-02 + atom # 364 + Hellmann-Feynman : 0.399880E-01 -0.233524E-01 -0.184365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110327E-02 -0.614356E-03 -0.742202E-02 + Hartree pot. SCF incomplete : -0.372176E-06 -0.209066E-06 0.195439E-05 + Pulay + GGA : -0.413701E-01 0.241443E-01 0.190637E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : -0.279234E-03 0.177370E-03 0.552990E-01 + atom # 365 + Hellmann-Feynman : 0.110737E-04 0.737169E-02 0.182160E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101198E-07 0.144721E-03 0.545122E-02 + Hartree pot. SCF incomplete : 0.262004E-06 0.409444E-06 -0.802745E-06 + Pulay + GGA : -0.113700E-04 -0.857815E-02 -0.183105E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.443892E-07 -0.106133E-02 -0.400282E-02 + atom # 366 + Hellmann-Feynman : 0.267696E-01 0.155292E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207137E-03 0.784656E-04 -0.299210E-02 + Hartree pot. SCF incomplete : -0.523255E-06 -0.310146E-06 -0.183264E-05 + Pulay + GGA : -0.265272E-01 -0.153919E-01 -0.145024E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.448935E-03 0.215530E-03 -0.642259E-01 + atom # 367 + Hellmann-Feynman : -0.790646E-05 0.178130E-02 -0.128938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293983E-08 -0.168659E-05 0.207540E-04 + Hartree pot. SCF incomplete : 0.262624E-06 -0.276941E-06 -0.768039E-06 + Pulay + GGA : 0.689945E-05 -0.186390E-02 0.128261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.741447E-06 -0.845640E-04 -0.656563E-03 + atom # 368 + Hellmann-Feynman : 0.581519E-05 0.455407E-04 -0.235289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431900E-08 0.419780E-07 -0.142962E-02 + Hartree pot. SCF incomplete : 0.264149E-06 0.143723E-06 0.225689E-05 + Pulay + GGA : -0.638786E-05 -0.867544E-04 0.208561E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.312845E-06 -0.410279E-04 -0.281558E-01 + atom # 369 + Hellmann-Feynman : 0.552236E-01 0.318637E-01 -0.636635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301157E-05 -0.133037E-05 -0.221389E-03 + Hartree pot. SCF incomplete : -0.775201E-06 -0.442872E-06 -0.765685E-06 + Pulay + GGA : -0.542843E-01 -0.313512E-01 0.616161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.935526E-03 0.510716E-03 -0.206964E-01 + atom # 370 + Hellmann-Feynman : 0.407582E-05 0.945881E-01 0.422289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117491E-07 0.651980E-05 0.637198E-04 + Hartree pot. SCF incomplete : -0.277995E-06 0.268254E-06 0.715002E-06 + Pulay + GGA : -0.379348E-05 -0.944144E-01 -0.424972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.740977E-08 0.180487E-03 -0.261841E-02 + atom # 371 + Hellmann-Feynman : 0.101761E-04 0.478544E-04 0.358351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.897243E-08 0.349966E-06 0.178366E-03 + Hartree pot. SCF incomplete : -0.110716E-05 -0.617324E-06 0.340863E-05 + Pulay + GGA : -0.829889E-05 -0.413685E-04 -0.359756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.761059E-06 0.621855E-05 -0.122267E-02 + atom # 372 + Hellmann-Feynman : 0.167880E-01 0.974000E-02 -0.385163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103493E-04 -0.606699E-05 -0.123509E-03 + Hartree pot. SCF incomplete : 0.454635E-06 0.271418E-06 0.310337E-05 + Pulay + GGA : -0.167954E-01 -0.973383E-02 0.382616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.173469E-04 0.373881E-06 -0.266763E-02 + atom # 373 + Hellmann-Feynman : -0.135536E-05 -0.728921E-02 0.623886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.478462E-08 -0.582532E-06 0.356273E-03 + Hartree pot. SCF incomplete : 0.455203E-06 -0.316369E-06 -0.113583E-05 + Pulay + GGA : 0.625339E-06 0.717346E-02 -0.626873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.279605E-06 -0.116648E-03 -0.263152E-02 + atom # 374 + Hellmann-Feynman : -0.171371E-04 0.433659E-06 -0.381165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118421E-09 -0.630168E-06 -0.212405E-03 + Hartree pot. SCF incomplete : -0.460014E-06 -0.214304E-06 0.239749E-05 + Pulay + GGA : 0.159897E-04 0.150405E-04 0.377777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.160755E-05 0.146297E-04 -0.359890E-02 + atom # 375 + Hellmann-Feynman : 0.248964E-01 0.143088E-01 0.121033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150372E-04 -0.967811E-05 -0.140883E-03 + Hartree pot. SCF incomplete : 0.190244E-05 0.112160E-05 0.194386E-05 + Pulay + GGA : -0.248472E-01 -0.142546E-01 -0.123944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.360643E-04 0.456349E-04 -0.304942E-02 + atom # 376 + Hellmann-Feynman : -0.110593E-03 0.906842E-01 -0.144701E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.928489E-07 0.513991E-03 0.558190E-02 + Hartree pot. SCF incomplete : -0.180861E-06 -0.425375E-07 -0.173242E-05 + Pulay + GGA : 0.427022E-04 -0.915838E-01 0.145501E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.679790E-04 -0.385637E-03 0.856158E-01 + atom # 377 + Hellmann-Feynman : 0.828241E-06 -0.167724E-03 0.328348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142997E-06 0.278567E-05 0.208224E-02 + Hartree pot. SCF incomplete : -0.104724E-05 -0.622373E-06 0.254146E-06 + Pulay + GGA : 0.183065E-06 0.176895E-03 -0.335326E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.178933E-06 0.113338E-04 -0.489539E-02 + atom # 378 + Hellmann-Feynman : 0.117126E-01 0.650932E-02 -0.179927E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176628E-03 0.118207E-03 -0.649107E-02 + Hartree pot. SCF incomplete : -0.190572E-06 -0.899464E-07 0.964362E-06 + Pulay + GGA : -0.115937E-01 -0.648952E-02 0.186045E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.295351E-03 0.137914E-03 0.546827E-01 + atom # 379 + Hellmann-Feynman : -0.634748E-01 -0.592893E-01 0.190831E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.715269E-04 0.354149E-03 0.523539E-02 + Hartree pot. SCF incomplete : 0.330573E-06 0.954236E-08 -0.144864E-05 + Pulay + GGA : 0.614325E-01 0.560270E-01 -0.191861E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.211346E-02 -0.290819E-02 -0.505950E-02 + atom # 380 + Hellmann-Feynman : -0.181735E-04 -0.988136E-01 0.144600E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165716E-07 0.456877E-03 -0.226413E-02 + Hartree pot. SCF incomplete : 0.213597E-06 -0.350985E-06 -0.182742E-05 + Pulay + GGA : 0.182482E-04 0.941135E-01 -0.145207E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.304908E-06 -0.424357E-02 -0.629388E-01 + atom # 381 + Hellmann-Feynman : -0.598411E-01 0.306776E-01 -0.168149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125545E-04 -0.547983E-05 -0.288421E-05 + Hartree pot. SCF incomplete : -0.364633E-07 -0.142266E-06 0.177737E-06 + Pulay + GGA : 0.597748E-01 -0.306445E-01 0.167172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.537727E-04 0.275237E-04 -0.980169E-03 + atom # 382 + Hellmann-Feynman : -0.525693E-01 -0.220160E-01 -0.240300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.802292E-05 0.178843E-04 -0.144374E-02 + Hartree pot. SCF incomplete : 0.217750E-06 0.484172E-06 0.163972E-05 + Pulay + GGA : 0.503036E-01 0.204702E-01 0.210610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.227351E-02 -0.152735E-02 -0.311319E-01 + atom # 383 + Hellmann-Feynman : -0.132278E-04 0.338985E-01 -0.663599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417933E-08 0.102437E-04 -0.214950E-03 + Hartree pot. SCF incomplete : -0.431358E-06 -0.503299E-06 -0.774917E-06 + Pulay + GGA : 0.130387E-04 -0.333875E-01 0.638817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.624569E-06 0.520749E-03 -0.249980E-01 + atom # 384 + Hellmann-Feynman : -0.507946E-01 0.225530E-01 0.426996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961302E-05 0.285161E-05 0.115424E-03 + Hartree pot. SCF incomplete : 0.695698E-05 0.414053E-05 -0.526283E-05 + Pulay + GGA : 0.507942E-01 -0.223358E-01 -0.429260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.161627E-04 0.224213E-03 -0.215411E-02 + atom # 385 + Hellmann-Feynman : -0.373104E-01 0.200728E-01 0.462006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670027E-05 0.153826E-04 0.186529E-03 + Hartree pot. SCF incomplete : -0.679566E-06 0.608154E-06 0.577938E-08 + Pulay + GGA : 0.372127E-01 -0.200641E-01 -0.463344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.105106E-03 0.247088E-04 -0.115192E-02 + atom # 386 + Hellmann-Feynman : -0.203352E-04 -0.998236E-02 -0.390691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.910562E-08 0.185926E-04 -0.106056E-03 + Hartree pot. SCF incomplete : 0.104765E-05 0.253988E-06 0.934904E-07 + Pulay + GGA : 0.187583E-04 0.100403E-01 0.388195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.538280E-06 0.767604E-04 -0.260241E-02 + atom # 387 + Hellmann-Feynman : 0.266505E-01 0.709570E-01 0.768249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191110E-04 -0.353082E-05 0.240590E-03 + Hartree pot. SCF incomplete : -0.154613E-05 -0.106016E-05 -0.437790E-05 + Pulay + GGA : -0.266495E-01 -0.711700E-01 -0.771156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.196806E-04 -0.217630E-03 -0.267087E-02 + atom # 388 + Hellmann-Feynman : -0.276351E-01 0.928173E-02 -0.418968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133304E-04 0.103260E-05 -0.232613E-03 + Hartree pot. SCF incomplete : -0.143736E-04 -0.100727E-05 0.175244E-05 + Pulay + GGA : 0.276380E-01 -0.924483E-02 0.415673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.191759E-05 0.369228E-04 -0.352598E-02 + atom # 389 + Hellmann-Feynman : -0.333811E-05 0.411430E-01 0.112394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181623E-07 0.549157E-05 -0.206000E-03 + Hartree pot. SCF incomplete : -0.969329E-06 -0.205850E-05 0.911102E-06 + Pulay + GGA : 0.365346E-05 -0.410012E-01 -0.115389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.672138E-06 0.145191E-03 -0.320053E-02 + atom # 390 + Hellmann-Feynman : 0.117993E-01 0.129715E+00 -0.142428E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133197E-02 0.862662E-03 0.911037E-02 + Hartree pot. SCF incomplete : 0.130730E-06 0.552262E-06 -0.144353E-05 + Pulay + GGA : -0.104218E-01 -0.132413E+00 0.143195E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.456228E-04 -0.183401E-02 0.857346E-01 + atom # 391 + Hellmann-Feynman : -0.130455E-02 0.684488E-01 0.236259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395713E-04 0.320423E-04 0.203673E-02 + Hartree pot. SCF incomplete : -0.128331E-05 0.831775E-07 0.204148E-05 + Pulay + GGA : 0.105881E-02 -0.684528E-01 -0.243689E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.207452E-03 0.281475E-04 -0.539074E-02 + atom # 392 + Hellmann-Feynman : 0.991425E-04 0.458609E-01 -0.184373E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465945E-06 0.128275E-02 -0.742137E-02 + Hartree pot. SCF incomplete : -0.368830E-06 -0.217055E-06 0.191894E-05 + Pulay + GGA : -0.643608E-04 -0.474901E-01 0.190648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.348788E-04 -0.346641E-03 0.553248E-01 + atom # 393 + Hellmann-Feynman : -0.443481E-01 -0.146958E+00 0.198037E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.973877E-04 0.256341E-03 0.488245E-02 + Hartree pot. SCF incomplete : 0.163110E-06 -0.214853E-06 -0.180165E-05 + Pulay + GGA : 0.420979E-01 0.140711E+00 -0.198942E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.215259E-02 -0.599005E-02 -0.417901E-02 + atom # 394 + Hellmann-Feynman : -0.996971E-01 -0.124323E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223773E-03 0.656564E-03 -0.118563E-02 + Hartree pot. SCF incomplete : 0.883330E-07 -0.367776E-06 -0.276304E-05 + Pulay + GGA : 0.956820E-01 0.118515E+00 -0.145222E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.379127E-02 -0.515159E-02 -0.624567E-01 + atom # 395 + Hellmann-Feynman : 0.571074E-01 -0.483520E-01 -0.713163E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264525E-04 0.303696E-05 -0.687643E-05 + Hartree pot. SCF incomplete : -0.597175E-07 0.228482E-06 -0.482275E-06 + Pulay + GGA : -0.569838E-01 0.483329E-01 0.706076E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.970584E-04 -0.158496E-04 -0.716052E-03 + atom # 396 + Hellmann-Feynman : -0.259690E-01 -0.508260E-01 -0.207428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219210E-05 -0.312430E-04 -0.145713E-02 + Hartree pot. SCF incomplete : 0.658199E-06 0.108905E-06 0.116690E-05 + Pulay + GGA : 0.257410E-01 0.488523E-01 0.177719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.225120E-03 -0.200491E-02 -0.311645E-01 + atom # 397 + Hellmann-Feynman : -0.397846E-01 -0.398553E-01 -0.667442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206463E-05 -0.249762E-04 -0.209018E-03 + Hartree pot. SCF incomplete : -0.334508E-06 -0.224645E-06 -0.769507E-06 + Pulay + GGA : 0.382947E-01 0.383762E-01 0.643206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149229E-02 -0.150429E-02 -0.244464E-01 + atom # 398 + Hellmann-Feynman : 0.916354E-01 -0.188793E-01 0.495014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247674E-06 0.742952E-05 0.114958E-03 + Hartree pot. SCF incomplete : 0.151744E-06 -0.382670E-06 0.470380E-06 + Pulay + GGA : -0.913332E-01 0.190868E-01 -0.496396E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.302531E-03 0.214496E-03 -0.126625E-02 + atom # 399 + Hellmann-Feynman : 0.173731E-02 0.146646E-01 0.444928E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155919E-04 0.823193E-05 0.176698E-03 + Hartree pot. SCF incomplete : 0.292676E-06 -0.114618E-05 -0.323525E-07 + Pulay + GGA : -0.158016E-02 -0.147155E-01 -0.446261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.173036E-03 -0.437601E-04 -0.115618E-02 + atom # 400 + Hellmann-Feynman : -0.531832E-01 0.479773E-01 -0.486795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152410E-04 0.238932E-05 -0.110501E-03 + Hartree pot. SCF incomplete : 0.711749E-06 0.779000E-06 0.426827E-07 + Pulay + GGA : 0.531631E-01 -0.477500E-01 0.484613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.417463E-05 0.230371E-03 -0.229313E-02 + atom # 401 + Hellmann-Feynman : -0.607965E-01 0.740683E-01 0.796398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220502E-04 0.145918E-04 0.337249E-03 + Hartree pot. SCF incomplete : 0.187780E-06 0.530053E-06 -0.118778E-05 + Pulay + GGA : 0.613756E-01 -0.738486E-01 -0.797380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : 0.601354E-03 0.234780E-03 -0.645995E-03 + atom # 402 + Hellmann-Feynman : -0.430839E-01 -0.388367E-01 -0.482786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.721675E-05 0.651288E-05 -0.219995E-03 + Hartree pot. SCF incomplete : -0.818469E-05 -0.120626E-04 0.176194E-05 + Pulay + GGA : 0.434175E-01 0.389617E-01 0.480547E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.332708E-03 0.119455E-03 -0.245748E-02 + atom # 403 + Hellmann-Feynman : -0.238740E-01 0.257020E-01 0.160889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139123E-05 -0.148764E-04 -0.179902E-03 + Hartree pot. SCF incomplete : -0.242051E-05 0.136058E-06 0.142131E-05 + Pulay + GGA : 0.242214E-01 -0.253618E-01 -0.161995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.343605E-03 0.325466E-03 -0.128526E-02 + atom # 404 + Hellmann-Feynman : 0.239078E+00 0.374603E+00 -0.145453E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.463146E-03 0.207946E-02 0.467786E-02 + Hartree pot. SCF incomplete : -0.226292E-06 0.125945E-06 -0.123143E-05 + Pulay + GGA : -0.244843E+00 -0.385118E+00 0.146219E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.622844E-02 -0.843589E-02 0.812494E-01 + atom # 405 + Hellmann-Feynman : 0.110035E+00 0.172350E+00 0.270546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205586E-04 -0.100986E-04 0.185122E-02 + Hartree pot. SCF incomplete : -0.603647E-06 -0.152919E-05 0.146665E-05 + Pulay + GGA : -0.109494E+00 -0.172313E+00 -0.276264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.561049E-03 0.252378E-04 -0.386611E-02 + atom # 406 + Hellmann-Feynman : 0.103113E+00 0.240246E+00 -0.197857E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152133E-02 0.130627E-02 -0.854981E-02 + Hartree pot. SCF incomplete : -0.694965E-06 -0.157277E-06 0.125410E-05 + Pulay + GGA : -0.100873E+00 -0.242356E+00 0.204456E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.717448E-03 -0.803538E-03 0.574466E-01 + atom # 407 + Hellmann-Feynman : -0.149609E+00 0.352797E-01 0.198029E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287155E-03 -0.722261E-04 0.488256E-02 + Hartree pot. SCF incomplete : -0.102389E-06 0.249726E-06 -0.180397E-05 + Pulay + GGA : 0.143077E+00 -0.341116E-01 -0.198935E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.624508E-02 0.109609E-02 -0.417945E-02 + atom # 408 + Hellmann-Feynman : -0.111589E+00 -0.643349E-01 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604076E-03 0.307807E-03 -0.968671E-03 + Hartree pot. SCF incomplete : -0.576162E-06 -0.338278E-06 -0.322772E-05 + Pulay + GGA : 0.106080E+00 0.611480E-01 -0.144726E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.490620E-02 -0.287944E-02 -0.611156E-01 + atom # 409 + Hellmann-Feynman : -0.133164E-01 0.736104E-01 -0.712818E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114038E-04 -0.234302E-04 -0.709271E-05 + Hartree pot. SCF incomplete : 0.201054E-06 -0.177352E-06 -0.471322E-06 + Pulay + GGA : 0.133625E-01 -0.734951E-01 0.705721E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.349563E-04 0.916536E-04 -0.717300E-03 + atom # 410 + Hellmann-Feynman : -0.119765E+00 -0.691818E-01 -0.210869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127923E-05 -0.741484E-06 -0.147646E-02 + Hartree pot. SCF incomplete : 0.683173E-06 0.390270E-06 0.116962E-05 + Pulay + GGA : 0.116084E+00 0.670139E-01 0.179636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.368138E-02 -0.216825E-02 -0.327083E-01 + atom # 411 + Hellmann-Feynman : -0.298092E-02 -0.177896E-02 -0.666113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166771E-04 -0.926373E-05 -0.205883E-03 + Hartree pot. SCF incomplete : -0.495787E-06 -0.286343E-06 -0.606880E-06 + Pulay + GGA : 0.196952E-02 0.116582E-02 0.638870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.102857E-02 -0.622690E-03 -0.274497E-01 + atom # 412 + Hellmann-Feynman : 0.294450E-01 0.888338E-01 0.495045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568970E-05 -0.304418E-05 0.114315E-03 + Hartree pot. SCF incomplete : -0.268381E-06 0.209082E-06 0.470040E-06 + Pulay + GGA : -0.291192E-01 -0.886771E-01 -0.496441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.331207E-03 0.153880E-03 -0.128186E-02 + atom # 413 + Hellmann-Feynman : 0.367913E-02 0.210067E-02 0.448801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307944E-05 0.229304E-05 0.207148E-03 + Hartree pot. SCF incomplete : -0.106564E-05 -0.636743E-06 0.360202E-05 + Pulay + GGA : -0.361501E-02 -0.206380E-02 -0.450077E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.661334E-04 0.385297E-04 -0.106470E-02 + atom # 414 + Hellmann-Feynman : 0.396182E-01 0.229202E-01 -0.505195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890283E-05 0.559135E-05 -0.126095E-03 + Hartree pot. SCF incomplete : -0.258142E-07 -0.117416E-07 0.314410E-05 + Pulay + GGA : -0.395559E-01 -0.228835E-01 0.503223E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.711066E-04 0.422660E-04 -0.209522E-02 + atom # 415 + Hellmann-Feynman : 0.337220E-01 -0.898048E-01 0.796465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224570E-04 0.123526E-04 0.335195E-03 + Hartree pot. SCF incomplete : 0.555206E-06 -0.109176E-06 -0.118986E-05 + Pulay + GGA : -0.332469E-01 0.901759E-01 -0.797423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : 0.498108E-03 0.383394E-03 -0.623687E-03 + atom # 416 + Hellmann-Feynman : -0.161909E-01 -0.932149E-02 -0.487793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148290E-04 0.851928E-05 -0.233613E-03 + Hartree pot. SCF incomplete : -0.674453E-06 -0.310317E-06 0.209387E-05 + Pulay + GGA : 0.169568E-01 0.974502E-02 0.486358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.780123E-03 0.431745E-03 -0.166689E-02 + atom # 417 + Hellmann-Feynman : 0.613330E-01 0.354351E-01 0.787060E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205674E-04 0.125541E-04 -0.165301E-03 + Hartree pot. SCF incomplete : 0.162371E-05 0.974740E-06 0.252904E-05 + Pulay + GGA : -0.601723E-01 -0.347957E-01 -0.782909E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.118291E-02 0.652903E-03 0.252359E-03 + atom # 418 + Hellmann-Feynman : 0.443972E+00 0.195615E-01 -0.145446E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150536E-02 -0.136939E-02 0.469469E-02 + Hartree pot. SCF incomplete : -0.977401E-08 -0.237944E-06 -0.120342E-05 + Pulay + GGA : -0.455841E+00 -0.192091E-01 0.146213E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.103639E-01 -0.101717E-02 0.813520E-01 + atom # 419 + Hellmann-Feynman : 0.969194E-01 0.558172E-01 0.355271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.951286E-04 0.550750E-04 0.204119E-02 + Hartree pot. SCF incomplete : -0.108541E-05 -0.649368E-06 -0.695324E-06 + Pulay + GGA : -0.979354E-01 -0.563985E-01 -0.361879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.921989E-03 -0.526938E-03 -0.456711E-02 + atom # 420 + Hellmann-Feynman : 0.798816E+00 0.460905E+00 -0.120635E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.380349E-04 0.426535E-04 -0.478683E-02 + Hartree pot. SCF incomplete : -0.680604E-06 -0.394557E-06 0.119166E-05 + Pulay + GGA : -0.803946E+00 -0.463900E+00 0.126057E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.509304E-02 -0.295276E-02 0.494357E-01 + atom # 421 + Hellmann-Feynman : -0.146254E+00 0.845487E-01 0.195928E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327963E-03 -0.208112E-03 0.485710E-02 + Hartree pot. SCF incomplete : -0.151633E-06 0.148580E-06 -0.133670E-05 + Pulay + GGA : 0.139925E+00 -0.808973E-01 -0.197049E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.600190E-02 0.344350E-02 -0.635155E-02 + atom # 422 + Hellmann-Feynman : -0.892478E-01 0.515895E-01 0.146376E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470807E-03 -0.312661E-03 0.623186E-03 + Hartree pot. SCF incomplete : -0.233704E-07 0.315531E-06 -0.331462E-05 + Pulay + GGA : 0.853703E-01 -0.493526E-01 -0.146944E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.340671E-02 0.192456E-02 -0.562087E-01 + atom # 423 + Hellmann-Feynman : 0.110949E-01 -0.636503E-02 -0.510706E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262437E-04 0.156288E-04 -0.134140E-04 + Hartree pot. SCF incomplete : -0.271186E-06 -0.477845E-06 0.505564E-06 + Pulay + GGA : -0.111003E-01 0.637033E-02 0.503968E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.319837E-04 0.204436E-04 -0.686738E-03 + atom # 424 + Hellmann-Feynman : -0.733993E-01 0.293555E-01 -0.185491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191433E-04 -0.593164E-05 -0.147373E-02 + Hartree pot. SCF incomplete : 0.494517E-06 0.293114E-06 0.624120E-06 + Pulay + GGA : 0.699899E-01 -0.287942E-01 0.154204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.342805E-02 0.555732E-03 -0.327604E-01 + atom # 425 + Hellmann-Feynman : -0.787963E-01 0.453954E-01 -0.726058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243345E-07 0.311540E-06 -0.215609E-03 + Hartree pot. SCF incomplete : -0.170453E-07 -0.296223E-06 -0.226522E-05 + Pulay + GGA : 0.758001E-01 -0.436981E-01 0.697072E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.299615E-02 0.169734E-02 -0.292044E-01 + atom # 426 + Hellmann-Feynman : 0.822057E-01 -0.475124E-01 0.512837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.860741E-05 0.493083E-05 0.125361E-03 + Hartree pot. SCF incomplete : 0.127632E-05 0.393142E-06 -0.253057E-07 + Pulay + GGA : -0.817925E-01 0.472747E-01 -0.514183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.405784E-03 -0.232406E-03 -0.122039E-02 + atom # 427 + Hellmann-Feynman : -0.313848E-01 0.160452E-01 0.490770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236171E-05 0.748335E-05 0.208947E-03 + Hartree pot. SCF incomplete : -0.114739E-06 0.505921E-06 -0.336824E-07 + Pulay + GGA : 0.314017E-01 -0.161012E-01 -0.491999E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.190875E-04 -0.480109E-04 -0.102014E-02 + atom # 428 + Hellmann-Feynman : -0.363526E-01 0.208981E-01 -0.526607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985484E-05 0.582958E-05 -0.132714E-03 + Hartree pot. SCF incomplete : -0.145903E-05 -0.151887E-06 0.200984E-05 + Pulay + GGA : 0.363974E-01 -0.209211E-01 0.524463E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.334350E-04 -0.173168E-04 -0.227485E-02 + atom # 429 + Hellmann-Feynman : -0.403872E-01 0.232012E-01 0.816303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169969E-05 0.570931E-06 0.255575E-03 + Hartree pot. SCF incomplete : -0.345549E-06 0.305362E-06 -0.223217E-05 + Pulay + GGA : 0.400786E-01 -0.230222E-01 -0.816258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.310640E-03 0.179924E-03 0.297905E-03 + atom # 430 + Hellmann-Feynman : 0.606618E-01 -0.136637E-01 -0.498100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186824E-04 -0.182451E-04 -0.230379E-03 + Hartree pot. SCF incomplete : -0.443030E-05 -0.658167E-06 0.678839E-06 + Pulay + GGA : -0.601036E-01 0.136827E-01 0.497036E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.572416E-03 0.284760E-07 -0.129430E-02 + atom # 431 + Hellmann-Feynman : -0.396260E-01 0.228521E-01 0.133415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274393E-04 -0.163406E-04 -0.153913E-03 + Hartree pot. SCF incomplete : -0.106067E-05 0.255627E-06 0.114457E-05 + Pulay + GGA : 0.399294E-01 -0.230270E-01 -0.132064E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : 0.329849E-03 -0.190987E-03 0.119743E-02 + atom # 432 + Hellmann-Feynman : 0.999140E+00 -0.576489E+00 -0.136418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.528398E-02 -0.300780E-02 0.598444E-02 + Hartree pot. SCF incomplete : -0.864439E-06 0.369163E-06 -0.149852E-05 + Pulay + GGA : -0.101020E+01 0.582884E+00 0.137187E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.577640E-02 0.338782E-02 0.828522E-01 + atom # 433 + Hellmann-Feynman : -0.263066E+00 -0.784279E-01 0.255381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.966232E-04 -0.163841E-03 0.203523E-02 + Hartree pot. SCF incomplete : 0.278083E-06 0.666730E-06 0.163847E-05 + Pulay + GGA : 0.261379E+00 0.786598E-01 -0.260478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.178355E-02 0.686674E-04 -0.306029E-02 + atom # 434 + Hellmann-Feynman : 0.945169E-01 -0.547389E-01 -0.247057E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121769E-02 -0.691569E-03 -0.128598E-01 + Hartree pot. SCF incomplete : -0.112093E-07 -0.424551E-06 -0.515256E-06 + Pulay + GGA : -0.100971E+00 0.584398E-01 0.252322E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.523681E-02 0.300888E-02 0.397935E-01 + atom # 435 + Hellmann-Feynman : -0.197940E-01 0.848430E-01 0.190825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.359012E-03 -0.143485E-03 0.523538E-02 + Hartree pot. SCF incomplete : -0.554554E-07 0.206023E-06 -0.995355E-06 + Pulay + GGA : 0.179914E-01 -0.814473E-01 -0.191854E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.144362E-02 0.325242E-02 -0.506118E-02 + atom # 436 + Hellmann-Feynman : -0.579289E-01 0.148620E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.492374E-03 -0.583023E-03 -0.118554E-02 + Hartree pot. SCF incomplete : -0.108304E-06 0.416855E-06 -0.290472E-05 + Pulay + GGA : 0.549116E-01 -0.142240E+00 -0.145221E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.252501E-02 0.579726E-02 -0.624554E-01 + atom # 437 + Hellmann-Feynman : 0.564391E-01 0.364060E-01 -0.168230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118791E-04 -0.699075E-05 -0.311848E-05 + Hartree pot. SCF incomplete : -0.584857E-06 -0.805735E-07 0.965724E-06 + Pulay + GGA : -0.563757E-01 -0.363632E-01 0.167251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.509694E-04 0.356705E-04 -0.980750E-03 + atom # 438 + Hellmann-Feynman : -0.121642E-01 0.697364E-02 -0.160755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279723E-04 0.160675E-04 -0.145993E-02 + Hartree pot. SCF incomplete : 0.281473E-06 0.228585E-06 0.391571E-06 + Pulay + GGA : 0.116406E-01 -0.671608E-02 0.133848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.551230E-03 0.273853E-03 -0.283666E-01 + atom # 439 + Hellmann-Feynman : -0.146357E-01 0.543435E-01 -0.667388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212455E-04 0.149424E-04 -0.209553E-03 + Hartree pot. SCF incomplete : -0.204369E-06 -0.220598E-06 -0.166268E-05 + Pulay + GGA : 0.141256E-01 -0.523591E-01 0.643153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.531505E-03 0.199911E-02 -0.244460E-01 + atom # 440 + Hellmann-Feynman : 0.448449E-01 0.326828E-01 0.426998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.370528E-05 -0.971568E-05 0.114252E-03 + Hartree pot. SCF incomplete : 0.103436E-05 0.967769E-06 -0.371806E-06 + Pulay + GGA : -0.446709E-01 -0.327786E-01 -0.429283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.171285E-03 -0.104531E-03 -0.217167E-02 + atom # 441 + Hellmann-Feynman : 0.309428E-01 -0.179072E-01 0.505284E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123706E-04 -0.724200E-05 0.198820E-03 + Hartree pot. SCF incomplete : -0.103348E-05 -0.509634E-06 0.152985E-05 + Pulay + GGA : -0.309715E-01 0.179296E-01 -0.506654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.173643E-04 0.145847E-04 -0.117034E-02 + atom # 442 + Hellmann-Feynman : 0.680585E-01 0.219525E-01 -0.486741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660579E-05 -0.145430E-04 -0.111620E-03 + Hartree pot. SCF incomplete : -0.502983E-06 -0.347168E-06 0.190585E-05 + Pulay + GGA : -0.678520E-01 -0.220385E-01 0.484549E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.199358E-03 -0.100936E-03 -0.230192E-02 + atom # 443 + Hellmann-Feynman : 0.481343E-01 -0.585388E-01 0.768263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.579441E-05 0.181868E-04 0.241542E-03 + Hartree pot. SCF incomplete : 0.952923E-07 -0.686850E-06 -0.211728E-05 + Pulay + GGA : -0.483655E-01 0.586995E-01 -0.771152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.225311E-03 0.178238E-03 -0.264982E-02 + atom # 444 + Hellmann-Feynman : -0.125511E-01 0.718854E-02 -0.498820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137739E-04 0.645282E-05 -0.218773E-03 + Hartree pot. SCF incomplete : -0.445202E-06 -0.329264E-06 0.156524E-05 + Pulay + GGA : 0.127309E-01 -0.727146E-02 0.496334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : 0.165619E-03 -0.767968E-04 -0.270319E-02 + atom # 445 + Hellmann-Feynman : 0.341114E-01 0.780065E-02 0.160949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143917E-04 0.872447E-05 -0.181447E-03 + Hartree pot. SCF incomplete : 0.118425E-05 0.723620E-06 0.129949E-05 + Pulay + GGA : -0.339892E-01 -0.822470E-02 -0.162069E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : 0.108976E-03 -0.414603E-03 -0.130042E-02 + atom # 446 + Hellmann-Feynman : 0.106256E+00 -0.751452E-01 -0.142422E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135174E-02 0.783436E-03 0.908131E-02 + Hartree pot. SCF incomplete : 0.102082E-06 -0.956338E-06 -0.708132E-06 + Pulay + GGA : -0.109277E+00 0.752349E-01 0.143189E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.166982E-02 0.872251E-03 0.858023E-01 + atom # 447 + Hellmann-Feynman : 0.157273E+00 -0.909149E-01 0.218657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232096E-03 0.134501E-03 0.174553E-02 + Hartree pot. SCF incomplete : -0.126172E-05 -0.530795E-06 -0.716674E-06 + Pulay + GGA : -0.157629E+00 0.911190E-01 -0.224187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.589095E-03 0.338114E-03 -0.378512E-02 + atom # 448 + Hellmann-Feynman : 0.156814E+00 -0.209423E+00 -0.197881E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186432E-02 0.664152E-03 -0.851554E-02 + Hartree pot. SCF incomplete : -0.398387E-07 0.938994E-07 0.429227E-06 + Pulay + GGA : -0.159721E+00 0.208585E+00 0.204481E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.104314E-02 -0.173899E-03 0.574869E-01 + atom # 449 + Hellmann-Feynman : 0.543229E-01 0.315282E-01 0.201022E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132153E-03 0.575379E-04 0.540006E-02 + Hartree pot. SCF incomplete : 0.376191E-06 0.226072E-06 -0.907095E-06 + Pulay + GGA : -0.522285E-01 -0.303228E-01 -0.201566E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.222689E-02 0.126312E-02 -0.485133E-04 + atom # 450 + Hellmann-Feynman : -0.868745E-01 0.138344E+00 0.142294E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204038E-03 -0.328759E-03 -0.269629E-02 + Hartree pot. SCF incomplete : -0.711647E-07 0.365586E-06 -0.894892E-06 + Pulay + GGA : 0.834737E-01 -0.134038E+00 -0.143003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.319680E-02 0.397788E-02 -0.736463E-01 + atom # 451 + Hellmann-Feynman : 0.537130E-01 0.310267E-01 -0.157594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355289E-05 0.296185E-05 0.113886E-04 + Hartree pot. SCF incomplete : -0.102512E-05 -0.595380E-06 0.120557E-05 + Pulay + GGA : -0.535784E-01 -0.309474E-01 0.156686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.137151E-03 0.817392E-04 -0.894976E-03 + atom # 452 + Hellmann-Feynman : 0.714970E-02 0.566073E-01 -0.240197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194071E-04 -0.195748E-05 -0.144384E-02 + Hartree pot. SCF incomplete : 0.656108E-06 0.815344E-07 0.120289E-05 + Pulay + GGA : -0.732243E-02 -0.539361E-01 0.210511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.152672E-03 0.266930E-02 -0.311288E-01 + atom # 453 + Hellmann-Feynman : 0.257924E-01 0.152973E-01 -0.659752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135049E-05 0.533117E-05 -0.208622E-03 + Hartree pot. SCF incomplete : -0.312784E-06 -0.179205E-06 -0.172924E-05 + Pulay + GGA : -0.250362E-01 -0.148695E-01 0.638363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.757233E-03 0.432987E-03 -0.215996E-01 + atom # 454 + Hellmann-Feynman : 0.556017E-01 0.321566E-01 0.407798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135209E-04 0.779002E-05 0.549740E-04 + Hartree pot. SCF incomplete : -0.208739E-05 -0.121178E-05 0.327182E-06 + Pulay + GGA : -0.555427E-01 -0.321069E-01 -0.410429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.704795E-04 0.562899E-04 -0.257554E-02 + atom # 455 + Hellmann-Feynman : 0.359814E-01 0.223242E-01 0.461961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159654E-04 -0.123835E-05 0.186312E-03 + Hartree pot. SCF incomplete : 0.184193E-06 -0.362435E-06 0.377258E-06 + Pulay + GGA : -0.359288E-01 -0.222355E-01 -0.463302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.687140E-04 0.870565E-04 -0.115463E-02 + atom # 456 + Hellmann-Feynman : 0.592735E-01 -0.374513E-01 -0.414928E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287063E-05 -0.219871E-05 -0.116656E-03 + Hartree pot. SCF incomplete : -0.983885E-06 -0.923052E-06 0.155812E-05 + Pulay + GGA : -0.591174E-01 0.373977E-01 0.412677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.158001E-03 -0.567065E-04 -0.236669E-02 + atom # 457 + Hellmann-Feynman : -0.174115E-02 -0.102643E-02 0.579798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145815E-04 0.781553E-05 0.359570E-03 + Hartree pot. SCF incomplete : -0.191566E-05 -0.110992E-05 -0.318904E-05 + Pulay + GGA : 0.193654E-02 0.117346E-02 -0.582940E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.208053E-03 0.153740E-03 -0.278560E-02 + atom # 458 + Hellmann-Feynman : 0.217685E-01 0.193758E-01 -0.419003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559800E-05 -0.136941E-04 -0.232530E-03 + Hartree pot. SCF incomplete : -0.304232E-05 -0.347666E-05 0.106201E-05 + Pulay + GGA : -0.217545E-01 -0.193423E-01 0.415702E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : 0.531455E-05 0.164169E-04 -0.353272E-02 + atom # 459 + Hellmann-Feynman : 0.300164E-01 -0.155853E-01 0.193563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134397E-04 0.122098E-04 -0.169317E-03 + Hartree pot. SCF incomplete : -0.551095E-06 -0.134750E-05 0.108209E-05 + Pulay + GGA : -0.298871E-01 0.155990E-01 -0.196295E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.142280E-03 0.246470E-04 -0.290012E-02 + atom # 460 + Hellmann-Feynman : 0.109897E+00 0.634636E-01 -0.142871E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212932E-03 0.163625E-03 0.607154E-02 + Hartree pot. SCF incomplete : -0.244266E-06 -0.159469E-06 -0.104615E-05 + Pulay + GGA : -0.110487E+00 -0.637684E-01 0.143673E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.377079E-03 -0.141260E-03 0.862100E-01 + atom # 461 + Hellmann-Feynman : 0.600299E-01 -0.332658E-01 0.236250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.899919E-05 -0.502294E-04 0.203790E-02 + Hartree pot. SCF incomplete : 0.238350E-06 -0.104457E-06 0.156948E-05 + Pulay + GGA : -0.599474E-01 0.335070E-01 -0.243666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.916838E-04 0.190847E-03 -0.537590E-02 + atom # 462 + Hellmann-Feynman : 0.477015E-02 0.195240E-01 -0.189913E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773874E-03 0.357492E-03 -0.657275E-02 + Hartree pot. SCF incomplete : -0.173666E-06 0.194431E-07 0.673975E-06 + Pulay + GGA : -0.578093E-02 -0.196153E-01 0.196051E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.237078E-03 0.266289E-03 0.548162E-01 + atom # 463 + Hellmann-Feynman : 0.634744E-01 -0.592942E-01 0.190830E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714912E-04 0.354192E-03 0.523535E-02 + Hartree pot. SCF incomplete : 0.149502E-06 -0.146854E-06 -0.998021E-06 + Pulay + GGA : -0.614316E-01 0.560321E-01 -0.191860E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.211444E-02 -0.290810E-02 -0.506024E-02 + atom # 464 + Hellmann-Feynman : 0.762328E-01 -0.144213E+00 0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147204E-03 0.279556E-03 -0.269634E-02 + Hartree pot. SCF incomplete : 0.276127E-06 -0.244372E-06 -0.909707E-06 + Pulay + GGA : -0.742052E-01 0.139112E+00 -0.143004E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.188064E-02 -0.482217E-02 -0.736399E-01 + atom # 465 + Hellmann-Feynman : 0.598313E-01 0.306806E-01 -0.168150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125494E-04 -0.547153E-05 -0.289085E-05 + Hartree pot. SCF incomplete : -0.387703E-06 -0.480933E-06 0.980571E-06 + Pulay + GGA : -0.597648E-01 -0.306475E-01 0.167172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.535602E-04 0.271685E-04 -0.979613E-03 + atom # 466 + Hellmann-Feynman : 0.525619E-01 -0.220328E-01 -0.240300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801424E-05 0.178887E-04 -0.144374E-02 + Hartree pot. SCF incomplete : 0.389837E-06 0.515379E-06 0.119950E-05 + Pulay + GGA : -0.502996E-01 0.204868E-01 0.210612E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.227066E-02 -0.152757E-02 -0.311313E-01 + atom # 467 + Hellmann-Feynman : 0.261506E-01 0.146847E-01 -0.659836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497139E-05 -0.666655E-06 -0.208517E-03 + Hartree pot. SCF incomplete : -0.307493E-06 -0.186527E-06 -0.174609E-05 + Pulay + GGA : -0.253729E-01 -0.142886E-01 0.638444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.782378E-03 0.395294E-03 -0.216025E-01 + atom # 468 + Hellmann-Feynman : 0.507667E-01 0.225384E-01 0.426986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.963171E-05 0.284277E-05 0.115452E-03 + Hartree pot. SCF incomplete : 0.136265E-05 0.410777E-06 -0.384821E-06 + Pulay + GGA : -0.507764E-01 -0.223166E-01 -0.429257E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.179543E-04 0.225081E-03 -0.215572E-02 + atom # 469 + Hellmann-Feynman : 0.373193E-01 0.200616E-01 0.461978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.669659E-05 0.153752E-04 0.186530E-03 + Hartree pot. SCF incomplete : -0.259328E-06 0.358953E-06 0.406060E-06 + Pulay + GGA : -0.372204E-01 -0.200526E-01 -0.463317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.105267E-03 0.247116E-04 -0.115230E-02 + atom # 470 + Hellmann-Feynman : -0.284520E-02 0.701164E-01 -0.414972E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210822E-06 0.401096E-05 -0.115672E-03 + Hartree pot. SCF incomplete : -0.134297E-05 -0.391438E-06 0.158440E-05 + Pulay + GGA : 0.286619E-02 -0.699431E-01 0.412723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.194364E-04 0.176971E-03 -0.236319E-02 + atom # 471 + Hellmann-Feynman : -0.266335E-01 0.709611E-01 0.768242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191235E-04 -0.351863E-05 0.240566E-03 + Hartree pot. SCF incomplete : -0.572322E-06 0.421066E-06 -0.207233E-05 + Pulay + GGA : 0.266350E-01 -0.711756E-01 -0.771151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.200830E-04 -0.217576E-03 -0.267070E-02 + atom # 472 + Hellmann-Feynman : 0.276520E-01 0.927470E-02 -0.418960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133409E-04 0.104517E-05 -0.232641E-03 + Hartree pot. SCF incomplete : -0.449050E-05 -0.887804E-06 0.110359E-05 + Pulay + GGA : -0.276349E-01 -0.923817E-02 0.415666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.715116E-06 0.366849E-04 -0.352557E-02 + atom # 473 + Hellmann-Feynman : 0.145697E-02 0.338465E-01 0.193577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186718E-04 0.355971E-05 -0.169725E-03 + Hartree pot. SCF incomplete : -0.143339E-05 0.199866E-06 0.110831E-05 + Pulay + GGA : -0.141561E-02 -0.336827E-01 -0.196305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.585932E-04 0.167598E-03 -0.289573E-02 + atom # 474 + Hellmann-Feynman : -0.120336E-01 0.129576E+00 -0.142429E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133178E-02 0.860966E-03 0.911025E-02 + Hartree pot. SCF incomplete : -0.800271E-06 0.563789E-06 -0.730098E-06 + Pulay + GGA : 0.105507E-01 -0.132238E+00 0.143195E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.151921E-03 -0.180039E-02 0.857657E-01 + atom # 475 + Hellmann-Feynman : 0.131214E-02 0.684466E-01 0.236286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398017E-04 0.320579E-04 0.203665E-02 + Hartree pot. SCF incomplete : 0.164229E-07 0.277332E-06 0.159718E-05 + Pulay + GGA : -0.106317E-02 -0.684503E-01 -0.243717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.209193E-03 0.287020E-04 -0.539230E-02 + atom # 476 + Hellmann-Feynman : 0.194690E-01 -0.597624E-02 -0.189923E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679965E-03 0.511337E-03 -0.656872E-02 + Hartree pot. SCF incomplete : -0.590732E-07 -0.177120E-06 0.692844E-06 + Pulay + GGA : -0.199978E-01 0.509306E-02 0.196060E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.151084E-03 -0.372021E-03 0.548019E-01 + atom # 477 + Hellmann-Feynman : 0.556846E-06 -0.168713E+00 0.195937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110382E-07 0.359457E-03 0.485694E-02 + Hartree pot. SCF incomplete : 0.614476E-07 -0.209087E-06 -0.134408E-05 + Pulay + GGA : -0.576095E-06 0.161401E+00 -0.197058E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.532365E-07 -0.695265E-02 -0.634931E-02 + atom # 478 + Hellmann-Feynman : 0.996499E-01 -0.124329E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223744E-03 0.656556E-03 -0.118563E-02 + Hartree pot. SCF incomplete : 0.299172E-06 -0.298960E-06 -0.290440E-05 + Pulay + GGA : -0.956360E-01 0.118521E+00 -0.145221E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.379041E-02 -0.515190E-02 -0.624563E-01 + atom # 479 + Hellmann-Feynman : 0.186630E-04 0.128738E-01 -0.511455E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131139E-07 -0.292539E-04 -0.132450E-04 + Hartree pot. SCF incomplete : -0.551176E-06 0.474815E-08 0.520114E-06 + Pulay + GGA : -0.186099E-04 -0.128816E-01 0.504722E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.484977E-06 -0.370750E-04 -0.685986E-03 + atom # 480 + Hellmann-Feynman : -0.933319E-05 -0.140054E-01 -0.160841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.797223E-09 -0.322271E-04 -0.145970E-02 + Hartree pot. SCF incomplete : 0.340121E-06 0.123800E-06 0.387606E-06 + Pulay + GGA : 0.881660E-05 0.133601E-01 0.133930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.175671E-06 -0.677426E-03 -0.283696E-01 + atom # 481 + Hellmann-Feynman : 0.397696E-01 -0.398483E-01 -0.667428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205766E-05 -0.249791E-04 -0.209017E-03 + Hartree pot. SCF incomplete : -0.304612E-06 -0.652239E-07 -0.166664E-05 + Pulay + GGA : -0.382797E-01 0.383691E-01 0.643192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149172E-02 -0.150424E-02 -0.244463E-01 + atom # 482 + Hellmann-Feynman : -0.695719E-05 0.949805E-01 0.512851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140224E-07 -0.835327E-05 0.126409E-03 + Hartree pot. SCF incomplete : 0.101604E-05 0.916294E-06 -0.394541E-07 + Pulay + GGA : 0.534798E-05 -0.944972E-01 -0.514176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.607190E-06 0.475867E-03 -0.119894E-02 + atom # 483 + Hellmann-Feynman : -0.717715E-05 0.357817E-01 0.505220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165097E-07 0.153746E-04 0.199209E-03 + Hartree pot. SCF incomplete : -0.933422E-06 -0.662343E-06 0.151431E-05 + Pulay + GGA : 0.891181E-05 -0.358136E-01 -0.506587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.784731E-06 -0.171081E-04 -0.116652E-02 + atom # 484 + Hellmann-Feynman : 0.531612E-01 0.479962E-01 -0.486774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152468E-04 0.238933E-05 -0.110509E-03 + Hartree pot. SCF incomplete : -0.553433E-06 -0.250222E-06 0.188429E-05 + Pulay + GGA : -0.531418E-01 -0.477673E-01 0.484591E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.352369E-05 0.231042E-03 -0.229169E-02 + atom # 485 + Hellmann-Feynman : -0.300843E-05 -0.465250E-01 0.816172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314729E-07 0.304290E-05 0.257087E-03 + Hartree pot. SCF incomplete : 0.637014E-07 -0.469862E-06 -0.223508E-05 + Pulay + GGA : 0.308029E-05 0.461788E-01 -0.816132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : 0.167041E-06 -0.343700E-03 0.295051E-03 + atom # 486 + Hellmann-Feynman : -0.186136E-04 -0.144080E-01 -0.498868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227049E-08 -0.140011E-04 -0.217876E-03 + Hartree pot. SCF incomplete : -0.529584E-06 -0.166732E-06 0.157248E-05 + Pulay + GGA : 0.175764E-04 0.146374E-01 0.496410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.156454E-05 0.215205E-03 -0.267515E-02 + atom # 487 + Hellmann-Feynman : 0.238606E-01 0.257199E-01 0.160887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139563E-05 -0.148682E-04 -0.179885E-03 + Hartree pot. SCF incomplete : 0.117617E-05 0.679184E-06 0.130054E-05 + Pulay + GGA : -0.242092E-01 -0.253797E-01 -0.161994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.346056E-03 0.325962E-03 -0.128518E-02 + atom # 488 + Hellmann-Feynman : -0.370299E-03 0.115431E+01 -0.136403E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392294E-05 0.622881E-02 0.601366E-02 + Hartree pot. SCF incomplete : -0.105533E-06 -0.910991E-06 -0.147662E-05 + Pulay + GGA : 0.429300E-03 -0.116716E+01 0.137170E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.549730E-04 -0.662641E-02 0.827505E-01 + atom # 489 + Hellmann-Feynman : 0.195452E-04 0.181646E+00 0.218794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.936352E-07 -0.267461E-03 0.174803E-02 + Hartree pot. SCF incomplete : -0.109800E-05 -0.828619E-06 -0.704489E-06 + Pulay + GGA : -0.144540E-04 -0.181976E+00 -0.224389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.389960E-05 -0.598229E-03 -0.384790E-02 + atom # 490 + Hellmann-Feynman : -0.102868E+00 0.240253E+00 -0.197849E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152182E-02 0.130586E-02 -0.855033E-02 + Hartree pot. SCF incomplete : 0.421217E-07 -0.894524E-07 0.414047E-06 + Pulay + GGA : 0.100702E+00 -0.242362E+00 0.204449E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.643672E-03 -0.803224E-03 0.574472E-01 + atom # 491 + Hellmann-Feynman : -0.108837E+00 -0.626655E-01 0.197145E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113414E-03 0.464816E-04 0.457725E-02 + Hartree pot. SCF incomplete : 0.163263E-06 0.958158E-07 -0.161374E-05 + Pulay + GGA : 0.106437E+00 0.612760E-01 -0.198234E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.228704E-02 -0.134298E-02 -0.630643E-02 + atom # 492 + Hellmann-Feynman : -0.273357E-04 -0.102976E+00 0.146374E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698861E-08 0.502649E-03 0.622932E-03 + Hartree pot. SCF incomplete : 0.253667E-06 -0.193024E-06 -0.328430E-05 + Pulay + GGA : 0.264156E-04 0.984925E-01 -0.146943E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.659417E-06 -0.398111E-02 -0.562149E-01 + atom # 493 + Hellmann-Feynman : -0.140563E+00 -0.811674E-01 -0.153064E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317314E-04 -0.175521E-04 -0.445826E-04 + Hartree pot. SCF incomplete : -0.624035E-06 -0.357475E-06 0.392532E-06 + Pulay + GGA : 0.140473E+00 0.811145E-01 0.144756E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.122269E-03 -0.707688E-04 -0.874986E-03 + atom # 494 + Hellmann-Feynman : -0.112970E-01 -0.782961E-01 -0.185397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146590E-04 -0.136611E-04 -0.147354E-02 + Hartree pot. SCF incomplete : 0.510725E-06 0.296797E-06 0.614022E-06 + Pulay + GGA : 0.101131E-01 0.749977E-01 0.154113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.119806E-02 -0.331178E-02 -0.327565E-01 + atom # 495 + Hellmann-Feynman : -0.795319E-05 -0.909639E-01 -0.726098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924436E-09 0.496807E-06 -0.215289E-03 + Hartree pot. SCF incomplete : -0.262133E-06 0.131418E-06 -0.223721E-05 + Pulay + GGA : 0.741777E-05 0.874786E-01 0.697110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.798472E-06 -0.348471E-02 -0.292064E-01 + atom # 496 + Hellmann-Feynman : -0.577958E-02 -0.331742E-02 0.536968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777762E-05 -0.364947E-05 0.120872E-03 + Hartree pot. SCF incomplete : -0.199955E-05 -0.116170E-05 0.386166E-06 + Pulay + GGA : 0.591856E-02 0.339083E-02 -0.538203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.129196E-03 0.685987E-04 -0.111418E-02 + atom # 497 + Hellmann-Feynman : -0.183063E-02 -0.352245E-01 0.490748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.732831E-05 -0.347304E-06 0.209244E-03 + Hartree pot. SCF incomplete : 0.400101E-06 -0.316519E-06 -0.912181E-07 + Pulay + GGA : 0.178962E-02 0.352668E-01 -0.491974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.332827E-04 0.416052E-04 -0.101689E-02 + atom # 498 + Hellmann-Feynman : -0.448011E-05 -0.418491E-01 -0.526636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277389E-08 -0.104853E-04 -0.132494E-03 + Hartree pot. SCF incomplete : -0.830352E-06 -0.116302E-05 0.196810E-05 + Pulay + GGA : 0.498233E-05 0.418969E-01 0.524495E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.330908E-06 0.361276E-04 -0.227184E-02 + atom # 499 + Hellmann-Feynman : -0.177548E+00 -0.102584E+00 0.687100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720902E-05 0.754812E-05 0.354519E-03 + Hartree pot. SCF incomplete : -0.173508E-05 -0.100975E-05 -0.312171E-05 + Pulay + GGA : 0.178058E+00 0.102842E+00 -0.684713E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : 0.515359E-03 0.265226E-03 0.273825E-02 + atom # 500 + Hellmann-Feynman : 0.184926E-01 0.593724E-01 -0.498124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603130E-05 0.267939E-04 -0.229475E-03 + Hartree pot. SCF incomplete : -0.280800E-05 -0.351326E-05 0.617706E-06 + Pulay + GGA : -0.181857E-01 -0.589210E-01 0.497078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.298076E-03 0.474643E-03 -0.127483E-02 + atom # 501 + Hellmann-Feynman : -0.135089E-05 -0.456587E-01 0.133356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823785E-08 0.346489E-04 -0.152620E-03 + Hartree pot. SCF incomplete : -0.334921E-06 -0.104732E-05 0.115259E-05 + Pulay + GGA : 0.681507E-06 0.459669E-01 -0.131995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.101254E-05 0.341815E-03 0.120959E-02 + atom # 502 + Hellmann-Feynman : 0.460667E+01 0.265963E+01 -0.527753E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977124E-02 -0.560673E-02 0.169918E-01 + Hartree pot. SCF incomplete : -0.431481E-06 -0.263237E-06 -0.278611E-05 + Pulay + GGA : -0.458832E+01 -0.264891E+01 0.535033E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.858065E-02 0.511672E-02 0.897930E-01 + atom # 503 + Hellmann-Feynman : -0.199511E+00 -0.188714E+00 0.255247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190451E-03 0.235390E-05 0.203923E-02 + Hartree pot. SCF incomplete : 0.735541E-06 -0.119479E-06 0.162366E-05 + Pulay + GGA : 0.198901E+00 0.187135E+00 -0.260386E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.798997E-03 -0.157755E-02 -0.309778E-02 + atom # 504 + Hellmann-Feynman : 0.122295E-03 0.109071E+00 -0.247100E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600827E-06 0.147073E-02 -0.128912E-01 + Hartree pot. SCF incomplete : -0.389668E-06 0.208671E-06 -0.523822E-06 + Pulay + GGA : -0.868076E-04 -0.116607E+00 0.252365E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.344964E-04 -0.606557E-02 0.397577E-01 + atom # 505 + Hellmann-Feynman : -0.481382E-03 0.257731E-03 -0.680825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.876211E-06 0.552937E-04 0.117898E-01 + Hartree pot. SCF incomplete : 0.529191E-07 0.323612E-07 -0.171342E-06 + Pulay + GGA : 0.491796E-03 -0.260843E-03 0.685294E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.959053E-05 0.522138E-04 0.564824E-01 + atom # 506 + Hellmann-Feynman : -0.194044E-03 -0.229888E-03 0.991412E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105656E-04 0.179657E-04 -0.529633E+00 + Hartree pot. SCF incomplete : -0.622926E-08 -0.295053E-08 -0.112907E-05 + Pulay + GGA : 0.178165E-03 0.240840E-03 -0.936763E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.531977E-05 0.289145E-04 0.168589E-01 + atom # 507 + Hellmann-Feynman : -0.306467E-05 -0.302016E-04 0.139270E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400964E-05 -0.311764E-04 -0.395994E-01 + Hartree pot. SCF incomplete : 0.320818E-07 0.172205E-07 0.224482E-05 + Pulay + GGA : 0.118688E-04 0.136280E-03 -0.137215E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.128459E-04 0.749194E-04 -0.190517E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.7139E-06 + | Change of sum of eigenvalues : 0.9302E-03 eV + | Change of total energy : 0.4435E-07 eV + | Change of forces : 0.3960E-06 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.812236 -8947.43619 + 2 2.00000 -328.804505 -8947.22581 + 3 2.00000 -328.804505 -8947.22581 + 4 2.00000 -328.804505 -8947.22581 + 5 2.00000 -328.804450 -8947.22433 + 6 2.00000 -328.804450 -8947.22433 + 7 2.00000 -328.804450 -8947.22433 + 8 2.00000 -328.804447 -8947.22423 + 9 2.00000 -328.804447 -8947.22423 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0.913182 24.84895 + 10038 0.00000 0.913184 24.84901 + 10039 0.00000 0.913216 24.84989 + 10040 0.00000 0.913220 24.84998 + 10041 0.00000 0.913880 24.86795 + 10042 0.00000 0.916806 24.94756 + 10043 0.00000 0.916807 24.94760 + 10044 0.00000 0.917194 24.95813 + 10045 0.00000 0.917214 24.95866 + 10046 0.00000 0.917221 24.95887 + 10047 0.00000 0.918241 24.98660 + 10048 0.00000 0.918524 24.99430 + 10049 0.00000 0.918555 24.99515 + 10050 0.00000 0.918559 24.99526 + 10051 0.00000 0.918659 24.99798 + 10052 0.00000 0.918661 24.99805 + 10053 0.00000 0.919222 25.01330 + 10054 0.00000 0.919318 25.01591 + 10055 0.00000 0.919343 25.01658 + 10056 0.00000 0.919344 25.01662 + 10057 0.00000 0.919350 25.01679 + 10058 0.00000 0.919351 25.01683 + 10059 0.00000 0.920651 25.05218 + 10060 0.00000 0.920815 25.05666 + 10061 0.00000 0.920821 25.05680 + 10062 0.00000 0.921492 25.07508 + 10063 0.00000 0.921498 25.07525 + 10064 0.00000 0.921650 25.07938 + 10065 0.00000 0.921813 25.08380 + 10066 0.00000 0.923388 25.12666 + 10067 0.00000 0.923392 25.12677 + 10068 0.00000 0.925239 25.17704 + 10069 0.00000 0.925242 25.17713 + 10070 0.00000 0.928028 25.25293 + 10071 0.00000 0.928033 25.25306 + 10072 0.00000 0.929302 25.28759 + 10073 0.00000 0.929633 25.29661 + 10074 0.00000 0.929634 25.29662 + 10075 0.00000 0.929648 25.29700 + 10076 0.00000 0.930303 25.31483 + 10077 0.00000 0.930630 25.32374 + 10078 0.00000 0.930633 25.32381 + 10079 0.00000 0.930647 25.32419 + 10080 0.00000 0.930690 25.32535 + 10081 0.00000 0.930690 25.32537 + 10082 0.00000 0.931264 25.34098 + 10083 0.00000 0.931994 25.36084 + 10084 0.00000 0.932221 25.36703 + 10085 0.00000 0.932221 25.36703 + 10086 0.00000 0.932949 25.38683 + 10087 0.00000 0.932951 25.38690 + 10088 0.00000 0.933868 25.41184 + 10089 0.00000 0.933868 25.41184 + 10090 0.00000 0.934895 25.43977 + 10091 0.00000 0.936161 25.47424 + 10092 0.00000 0.936309 25.47828 + 10093 0.00000 0.936313 25.47839 + 10094 0.00000 0.936706 25.48906 + 10095 0.00000 0.937347 25.50652 + 10096 0.00000 0.937350 25.50659 + 10097 0.00000 0.938519 25.53841 + 10098 0.00000 0.939012 25.55182 + 10099 0.00000 0.939013 25.55186 + 10100 0.00000 0.939061 25.55314 + 10101 0.00000 0.939089 25.55392 + 10102 0.00000 0.939089 25.55392 + 10103 0.00000 0.939483 25.56463 + 10104 0.00000 0.939485 25.56467 + 10105 0.00000 0.939497 25.56501 + 10106 0.00000 0.939571 25.56702 + 10107 0.00000 0.939572 25.56706 + 10108 0.00000 0.939838 25.57430 + 10109 0.00000 0.939840 25.57435 + 10110 0.00000 0.939861 25.57493 + 10111 0.00000 0.939937 25.57700 + 10112 0.00000 0.939944 25.57718 + 10113 0.00000 0.939946 25.57724 + 10114 0.00000 0.940130 25.58223 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99931893 eV (relative to internal zero) + | Occupation number: 1.99958699 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145791 eV (relative to internal zero) + | Occupation number: 0.68289359 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02786102 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786399 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97434657 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33889365 eV + | Potential vacuum level, "lower" slab surface: -0.18002609 eV + | Work function ("upper" slab surface) : 4.63545291 eV + | Work function ("lower" slab surface) : 4.79432048 eV + | VBM (reference: upper vacuum level) : 4.66042528 eV + | CBM (reference: upper vacuum level) : 4.63256426 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.889 s 555.918 s + | Charge density & force component update : 450.431 s 450.455 s + | Density mixing : 0.065 s 0.020 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 26.733 s 26.734 s + | Hartree pot. SCF incomplete forces : 18.142 s 18.143 s + | Integration : 25.947 s 25.948 s + | Solution of K.-S. eqns. : 34.348 s 34.357 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.710 MB (on task 439) + | Maximum: 128.995 MB (on task 263) + | Average: 122.040 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 44.371 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.847 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.137 s + | Time get_set_sparse_local_matrix_scalapack: 1.303914 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.360 s + | Time get_set_sparse_local_matrix_scalapack: 1.345459 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7413915918595819 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488702.31955228 Ha -13298266.72337890 eV + | XC energy correction : -34227.82286977 Ha -931386.44870710 eV + | XC potential correction : 44477.70774670 Ha 1210300.00717405 eV + | Free-atom electrostatic energy: -362305.67269631 Ha -9858838.96627033 eV + | Hartree energy correction : 949.48043779 Ha 25836.67726796 eV + | vdW energy correction : -5.74139159 Ha -156.23121417 eV + | Entropy correction : -0.00017263 Ha -0.00469750 eV + | --------------------------- + | Total energy : -839814.36832545 Ha -22852511.68512849 eV + | Total energy, T -> 0 : -839814.36849808 Ha -22852511.68982599 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36867071 Ha -22852511.69452349 eV + + Derived energy quantities: + | Kinetic energy : 852310.01738501 Ha 23192535.59626523 eV + | Electrostatic energy : -1657890.82144911 Ha -45113504.60147245 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286140 Ha -2.25477334 eV + | Sum of eigenvalues per atom : -26229.32292580 eV + | Total energy (T->0) per atom : -45073.98755390 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98756316 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.251848E-05 0.125769E+00 0.197148E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.644523E-08 -0.149755E-03 0.457713E-02 + Hartree pot. SCF incomplete : -0.652894E-07 -0.160064E-06 -0.158001E-05 + Pulay + GGA : 0.328604E-05 -0.123001E+00 -0.198236E+01 + Van der Waals : 0.389260E-04 -0.519496E-04 0.584516E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.396218E-04 0.256634E-02 0.521480E-01 + atom # 2 + Hellmann-Feynman : 0.892083E-01 0.515984E-01 0.146376E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470763E-03 -0.312644E-03 0.623380E-03 + Hartree pot. SCF incomplete : 0.216269E-06 0.141933E-06 -0.341695E-05 + Pulay + GGA : -0.853323E-01 -0.493612E-01 -0.146945E+02 + Van der Waals : -0.623206E-05 0.401412E-04 0.885891E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.339926E-02 0.196489E-02 0.323807E-01 + atom # 3 + Hellmann-Feynman : -0.156641E-04 0.162304E+00 -0.152950E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622290E-08 0.372656E-04 -0.447569E-04 + Hartree pot. SCF incomplete : 0.179782E-06 -0.135132E-06 0.391221E-06 + Pulay + GGA : 0.152870E-04 -0.162196E+00 0.144627E-01 + Van der Waals : -0.300012E-06 -0.128912E-03 0.122892E-03 + ---------------------------------------------------------------- + Total forces( 3) : -0.491119E-06 0.156396E-04 -0.753701E-03 + atom # 4 + Hellmann-Feynman : -0.155628E-04 -0.111745E-04 -0.167338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.738433E-09 -0.907728E-07 -0.145888E-02 + Hartree pot. SCF incomplete : 0.361876E-07 0.214786E-07 0.472201E-06 + Pulay + GGA : 0.150215E-04 -0.307290E-04 0.140715E+00 + Van der Waals : -0.111610E-06 -0.549767E-06 -0.339413E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.616052E-06 -0.425226E-04 -0.314753E-01 + atom # 5 + Hellmann-Feynman : 0.787890E-01 0.454010E-01 -0.726045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292887E-07 0.308363E-06 -0.215600E-03 + Hartree pot. SCF incomplete : 0.113948E-06 0.839482E-07 -0.255439E-05 + Pulay + GGA : -0.757933E-01 -0.437032E-01 0.697059E+00 + Van der Waals : 0.154697E-04 0.854094E-05 -0.347310E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.301124E-02 0.170670E-02 -0.295521E-01 + atom # 6 + Hellmann-Feynman : -0.710687E-05 0.664048E-02 0.536910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265669E-07 0.934654E-05 0.120606E-03 + Hartree pot. SCF incomplete : 0.260556E-06 0.948886E-06 0.477043E-06 + Pulay + GGA : 0.722623E-05 -0.679470E-02 -0.538149E+00 + Van der Waals : -0.734863E-06 -0.286662E-04 -0.359289E-03 + ---------------------------------------------------------------- + Total forces( 6) : -0.381505E-06 -0.172588E-03 -0.147727E-02 + atom # 7 + Hellmann-Feynman : -0.219412E-04 -0.653800E-04 0.556477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539858E-08 0.518521E-06 0.241265E-03 + Hartree pot. SCF incomplete : -0.674977E-07 -0.712567E-07 -0.542489E-06 + Pulay + GGA : 0.218382E-04 0.659437E-04 -0.557662E+00 + Van der Waals : -0.161192E-06 0.289775E-05 -0.203021E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.337055E-06 0.390868E-05 -0.114769E-02 + atom # 8 + Hellmann-Feynman : 0.363378E-01 0.208934E-01 -0.526592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.986619E-05 0.582924E-05 -0.132689E-03 + Hartree pot. SCF incomplete : 0.217366E-05 0.124985E-05 0.303408E-05 + Pulay + GGA : -0.363841E-01 -0.209179E-01 0.524446E+00 + Van der Waals : -0.453433E-04 -0.230049E-04 0.482790E-03 + ---------------------------------------------------------------- + Total forces( 8) : -0.795513E-04 -0.403729E-04 -0.179347E-02 + atom # 9 + Hellmann-Feynman : -0.171826E-04 0.204793E+00 0.687129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.792582E-08 -0.693890E-05 0.353692E-03 + Hartree pot. SCF incomplete : 0.992954E-06 0.971339E-06 -0.194212E-05 + Pulay + GGA : 0.166632E-04 -0.205362E+00 -0.684769E+00 + Van der Waals : 0.513679E-06 -0.227416E-03 0.429918E-03 + ---------------------------------------------------------------- + Total forces( 9) : 0.995147E-06 -0.802476E-03 0.314229E-02 + atom # 10 + Hellmann-Feynman : -0.649702E-05 -0.394224E-04 -0.417152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777712E-08 0.353737E-06 -0.237419E-03 + Hartree pot. SCF incomplete : -0.587213E-07 -0.208832E-07 0.115740E-05 + Pulay + GGA : 0.638981E-05 0.262502E-04 0.416762E+00 + Van der Waals : -0.500945E-06 0.138814E-04 0.257367E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.674662E-06 0.104213E-05 -0.368806E-03 + atom # 11 + Hellmann-Feynman : 0.396286E-01 0.228537E-01 0.133419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.274443E-04 -0.163570E-04 -0.153889E-03 + Hartree pot. SCF incomplete : 0.208456E-05 0.120964E-05 0.153880E-05 + Pulay + GGA : -0.399360E-01 -0.230277E-01 -0.132071E+00 + Van der Waals : -0.871486E-04 -0.450280E-04 0.156543E-03 + ---------------------------------------------------------------- + Total forces( 11) : -0.419882E-03 -0.234142E-03 0.135234E-02 + atom # 12 + Hellmann-Feynman : 0.257539E-03 -0.531905E+01 -0.527591E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195477E-05 0.112892E-01 0.169846E-01 + Hartree pot. SCF incomplete : 0.164723E-06 0.119625E-06 -0.288062E-05 + Pulay + GGA : -0.383676E-03 0.529781E+01 0.534875E+01 + Van der Waals : 0.126163E-03 -0.163234E-03 -0.864188E-01 + ---------------------------------------------------------------- + Total forces( 12) : 0.214527E-05 -0.101110E-01 0.339761E-02 + atom # 13 + Hellmann-Feynman : -0.731036E-04 -0.337633E-03 0.599586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134140E-06 0.176021E-05 0.163113E-02 + Hartree pot. SCF incomplete : 0.143934E-06 0.662431E-07 0.389644E-05 + Pulay + GGA : 0.750126E-04 0.311509E-03 -0.600860E+00 + Van der Waals : -0.528295E-06 0.461147E-04 0.225245E-02 + ---------------------------------------------------------------- + Total forces( 13) : 0.139041E-05 0.218171E-04 0.261352E-02 + atom # 14 + Hellmann-Feynman : -0.944886E-01 -0.548673E-01 -0.247074E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121696E-02 -0.690468E-03 -0.128599E-01 + Hartree pot. SCF incomplete : 0.209711E-06 0.125395E-06 -0.217220E-06 + Pulay + GGA : 0.100996E+00 0.585590E-01 0.252340E+01 + Van der Waals : -0.316690E-02 -0.178013E-02 -0.424691E-01 + ---------------------------------------------------------------- + Total forces( 14) : 0.212364E-02 0.122126E-02 -0.267000E-02 + atom # 15 + Hellmann-Feynman : -0.105195E+00 0.112164E+00 0.198037E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189816E-03 -0.240939E-03 0.488234E-02 + Hartree pot. SCF incomplete : -0.497004E-06 0.237544E-06 -0.186766E-05 + Pulay + GGA : 0.100915E+00 -0.107094E+00 -0.198943E+01 + Van der Waals : 0.364310E-04 -0.371230E-04 0.585257E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.405425E-02 0.479172E-02 0.543465E-01 + atom # 16 + Hellmann-Feynman : -0.724662E-05 0.128913E+00 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374658E-07 -0.737739E-03 -0.968396E-03 + Hartree pot. SCF incomplete : -0.355952E-08 0.100184E-05 -0.367162E-05 + Pulay + GGA : 0.656429E-05 -0.122546E+00 -0.144726E+02 + Van der Waals : -0.397464E-04 0.910507E-04 0.885399E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.403948E-04 0.572115E-02 0.274269E-01 + atom # 17 + Hellmann-Feynman : -0.703563E-01 -0.252318E-01 -0.713425E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149661E-04 0.225000E-04 -0.702055E-05 + Hartree pot. SCF incomplete : -0.129935E-06 0.922913E-07 0.755457E-06 + Pulay + GGA : 0.702801E-01 0.251368E-01 0.706324E-01 + Van der Waals : 0.397740E-04 0.105496E-04 0.779133E-04 + ---------------------------------------------------------------- + Total forces( 17) : -0.215805E-04 -0.618357E-04 -0.638493E-03 + atom # 18 + Hellmann-Feynman : -0.621418E-01 0.488721E-01 -0.185472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449817E-05 0.193748E-04 -0.147370E-02 + Hartree pot. SCF incomplete : 0.817400E-07 -0.672190E-07 0.645752E-06 + Pulay + GGA : 0.599128E-01 -0.462639E-01 0.154186E+00 + Van der Waals : 0.175628E-06 0.417407E-05 -0.339812E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.223324E-02 0.263160E-02 -0.361573E-01 + atom # 19 + Hellmann-Feynman : -0.882067E-05 0.347921E-02 -0.666128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881985E-08 0.197816E-04 -0.206099E-03 + Hartree pot. SCF incomplete : 0.293914E-06 0.156766E-06 -0.169678E-05 + Pulay + GGA : 0.826811E-05 -0.234297E-02 0.638884E+00 + Van der Waals : -0.136108E-06 0.408595E-04 -0.348665E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.403571E-06 0.119703E-02 -0.277999E-01 + atom # 20 + Hellmann-Feynman : -0.620998E-01 -0.698349E-01 0.495019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530416E-05 -0.360495E-05 0.114167E-03 + Hartree pot. SCF incomplete : -0.131577E-05 -0.881556E-06 0.294183E-06 + Pulay + GGA : 0.621296E-01 0.694933E-01 -0.496410E+00 + Van der Waals : 0.766896E-04 0.415001E-04 -0.385520E-03 + ---------------------------------------------------------------- + Total forces( 20) : 0.110490E-03 -0.304601E-03 -0.166224E-02 + atom # 21 + Hellmann-Feynman : -0.296257E-01 0.191459E-01 0.490771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485189E-05 -0.552751E-05 0.208661E-03 + Hartree pot. SCF incomplete : 0.143938E-06 -0.400331E-06 -0.259473E-06 + Pulay + GGA : 0.296827E-01 -0.191272E-01 -0.492001E+00 + Van der Waals : 0.422921E-04 -0.396984E-04 -0.178798E-03 + ---------------------------------------------------------------- + Total forces( 21) : 0.945829E-04 -0.268994E-04 -0.119966E-02 + atom # 22 + Hellmann-Feynman : -0.122971E-05 -0.456885E-01 -0.505151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.816221E-08 -0.105939E-04 -0.126489E-03 + Hartree pot. SCF incomplete : 0.106575E-06 0.747591E-06 0.218650E-05 + Pulay + GGA : 0.911176E-06 0.456218E-01 0.503175E+00 + Van der Waals : 0.148665E-06 -0.105170E-04 0.472593E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.714572E-07 -0.870825E-04 -0.162815E-02 + atom # 23 + Hellmann-Feynman : 0.945702E-01 0.155672E-01 0.796398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119311E-06 -0.220052E-04 0.340001E-03 + Hartree pot. SCF incomplete : 0.691583E-06 0.230876E-06 -0.172804E-05 + Pulay + GGA : -0.946542E-01 -0.161243E-01 -0.797390E+00 + Van der Waals : 0.161279E-04 -0.198130E-03 0.556475E-03 + ---------------------------------------------------------------- + Total forces( 23) : -0.670751E-04 -0.776952E-03 -0.966166E-04 + atom # 24 + Hellmann-Feynman : 0.421107E-01 -0.457180E-01 -0.498077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248379E-04 -0.793507E-05 -0.230276E-03 + Hartree pot. SCF incomplete : -0.117984E-05 0.145901E-05 0.101225E-05 + Pulay + GGA : -0.418532E-01 0.452445E-01 0.497018E+00 + Van der Waals : 0.281412E-05 -0.931914E-05 0.313557E-03 + ---------------------------------------------------------------- + Total forces( 24) : 0.283950E-03 -0.489223E-03 -0.974320E-03 + atom # 25 + Hellmann-Feynman : 0.102240E-04 -0.707833E-01 0.787804E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229540E-07 -0.236855E-04 -0.166313E-03 + Hartree pot. SCF incomplete : -0.932633E-06 -0.701614E-06 0.239980E-05 + Pulay + GGA : -0.874781E-05 0.694905E-01 -0.783689E-01 + Van der Waals : -0.629630E-06 -0.888706E-05 0.302747E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.108977E-06 -0.132615E-02 0.550323E-03 + atom # 26 + Hellmann-Feynman : 0.205136E+00 -0.394193E+00 -0.145457E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197325E-02 -0.609249E-03 0.469578E-02 + Hartree pot. SCF incomplete : 0.123680E-06 -0.449752E-06 -0.267762E-06 + Pulay + GGA : -0.211402E+00 0.404357E+00 0.146223E+02 + Van der Waals : 0.274126E-02 -0.670831E-02 -0.829532E-01 + ---------------------------------------------------------------- + Total forces( 26) : -0.155070E-02 0.284563E-02 -0.164104E-02 + atom # 27 + Hellmann-Feynman : -0.638563E-01 0.266696E+00 0.255354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943235E-04 0.168301E-03 0.204550E-02 + Hartree pot. SCF incomplete : 0.324935E-06 -0.611369E-06 0.281348E-05 + Pulay + GGA : 0.627798E-01 -0.265348E+00 -0.260465E+00 + Van der Waals : 0.186325E-03 -0.424400E-03 0.289812E-02 + ---------------------------------------------------------------- + Total forces( 27) : -0.795564E-03 0.109089E-02 -0.164949E-03 + atom # 28 + Hellmann-Feynman : 0.555576E-04 -0.922555E+00 -0.120654E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152941E-05 -0.373762E-04 -0.478782E-02 + Hartree pot. SCF incomplete : 0.206229E-06 0.354802E-06 0.322844E-06 + Pulay + GGA : -0.322553E-04 0.928519E+00 0.126083E+01 + Van der Waals : -0.263998E-04 -0.117138E-02 -0.540117E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.136184E-05 0.475613E-02 -0.451177E-02 + atom # 29 + Hellmann-Feynman : 0.598325E-02 0.196260E-01 0.192340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214445E-03 -0.468211E-04 0.532570E-02 + Hartree pot. SCF incomplete : -0.381076E-06 0.143373E-06 -0.473458E-06 + Pulay + GGA : -0.622690E-02 -0.194098E-01 -0.193184E+01 + Van der Waals : 0.343458E-04 -0.355079E-04 0.586032E-01 + ---------------------------------------------------------------- + Total forces( 29) : 0.475756E-05 0.133973E-03 0.554869E-01 + atom # 30 + Hellmann-Feynman : -0.234067E-01 0.140306E+00 0.143792E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488091E-04 -0.752800E-03 -0.197245E-02 + Hartree pot. SCF incomplete : 0.532250E-06 0.271064E-07 -0.268933E-05 + Pulay + GGA : 0.216708E-01 -0.135052E+00 -0.144444E+02 + Van der Waals : -0.466960E-04 0.913671E-04 0.884759E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.173324E-02 0.459253E-02 0.212524E-01 + atom # 31 + Hellmann-Feynman : 0.654693E-01 -0.199229E-01 -0.114547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103977E-04 0.770142E-05 0.139053E-04 + Hartree pot. SCF incomplete : 0.173172E-06 -0.125881E-07 0.139623E-05 + Pulay + GGA : -0.653963E-01 0.198549E-01 0.113898E+00 + Van der Waals : -0.352573E-04 0.207492E-04 0.561882E-04 + ---------------------------------------------------------------- + Total forces( 31) : 0.483738E-04 -0.395372E-04 -0.577973E-03 + atom # 32 + Hellmann-Feynman : -0.310177E-01 0.480401E-01 -0.207364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281660E-04 0.135565E-04 -0.145728E-02 + Hartree pot. SCF incomplete : -0.441145E-07 -0.151879E-06 0.675802E-06 + Pulay + GGA : 0.294594E-01 -0.469143E-01 0.177656E+00 + Van der Waals : 0.688996E-06 0.845568E-05 -0.341146E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.158577E-02 0.114761E-02 -0.345753E-01 + atom # 33 + Hellmann-Feynman : -0.756015E-02 0.743691E-01 -0.691618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348460E-06 -0.200890E-05 -0.190265E-03 + Hartree pot. SCF incomplete : 0.449892E-06 0.566753E-07 -0.176100E-05 + Pulay + GGA : 0.861857E-02 -0.726519E-01 0.665575E+00 + Van der Waals : -0.319344E-05 0.285559E-05 -0.327244E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.105603E-02 0.171813E-02 -0.265623E-01 + atom # 34 + Hellmann-Feynman : 0.334666E-01 0.146158E-01 0.531319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287109E-05 0.189012E-04 0.858169E-04 + Hartree pot. SCF incomplete : 0.923331E-06 -0.425611E-06 0.165613E-06 + Pulay + GGA : -0.332856E-01 -0.147294E-01 -0.533215E+00 + Van der Waals : 0.963254E-04 -0.790287E-05 -0.421576E-03 + ---------------------------------------------------------------- + Total forces( 34) : 0.275394E-03 -0.103029E-03 -0.223145E-02 + atom # 35 + Hellmann-Feynman : 0.118009E-01 -0.874716E-02 0.444914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163560E-05 -0.168577E-04 0.176272E-03 + Hartree pot. SCF incomplete : -0.479364E-06 0.292820E-06 0.126227E-06 + Pulay + GGA : -0.119243E-01 0.864340E-02 -0.446247E+00 + Van der Waals : 0.733759E-04 0.278084E-04 -0.133454E-03 + ---------------------------------------------------------------- + Total forces( 35) : -0.521672E-04 -0.925157E-04 -0.129053E-02 + atom # 36 + Hellmann-Feynman : -0.503800E-01 0.379930E-01 -0.456957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152248E-05 -0.513175E-05 -0.109811E-03 + Hartree pot. SCF incomplete : 0.598253E-06 -0.266702E-06 0.184382E-05 + Pulay + GGA : 0.503623E-01 -0.380691E-01 0.454661E+00 + Van der Waals : 0.661912E-04 -0.211268E-04 0.382235E-03 + ---------------------------------------------------------------- + Total forces( 36) : 0.475709E-04 -0.102626E-03 -0.202120E-02 + atom # 37 + Hellmann-Feynman : 0.700494E-01 -0.109763E+00 0.608213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.601044E-05 -0.940275E-05 0.265917E-03 + Hartree pot. SCF incomplete : 0.138222E-05 0.410663E-06 -0.207042E-05 + Pulay + GGA : -0.695973E-01 0.109267E+00 -0.610920E+00 + Van der Waals : -0.452164E-04 0.125106E-03 0.279710E-03 + ---------------------------------------------------------------- + Total forces( 37) : 0.414328E-03 -0.380028E-03 -0.216326E-02 + atom # 38 + Hellmann-Feynman : -0.121239E-01 0.568280E-01 -0.482736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131658E-05 -0.992543E-05 -0.220380E-03 + Hartree pot. SCF incomplete : 0.760125E-06 -0.168444E-05 0.139388E-05 + Pulay + GGA : 0.120493E-01 -0.571222E-01 0.480477E+00 + Van der Waals : 0.164899E-03 -0.702538E-04 0.246314E-03 + ---------------------------------------------------------------- + Total forces( 38) : 0.923876E-04 -0.376154E-03 -0.223204E-02 + atom # 39 + Hellmann-Feynman : -0.101592E+00 0.463769E-01 0.128159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217407E-04 0.365159E-05 -0.138192E-03 + Hartree pot. SCF incomplete : -0.960194E-06 -0.593299E-06 0.237297E-05 + Pulay + GGA : 0.101534E+00 -0.472117E-01 -0.129665E+00 + Van der Waals : 0.156377E-03 -0.105962E-03 0.238355E-03 + ---------------------------------------------------------------- + Total forces( 39) : 0.757885E-04 -0.937646E-03 -0.140291E-02 + atom # 40 + Hellmann-Feynman : 0.185190E-01 -0.113081E+00 -0.142149E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114637E-03 0.762705E-04 0.637316E-02 + Hartree pot. SCF incomplete : -0.307641E-06 -0.157517E-06 -0.833910E-06 + Pulay + GGA : -0.192622E-01 0.113071E+00 0.142950E+02 + Van der Waals : 0.642013E-05 0.359880E-03 -0.884428E-01 + ---------------------------------------------------------------- + Total forces( 40) : -0.851757E-03 0.425420E-03 -0.192329E-02 + atom # 41 + Hellmann-Feynman : 0.942600E-01 -0.181463E+00 0.270408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175728E-04 -0.159443E-04 0.185310E-02 + Hartree pot. SCF incomplete : -0.743701E-07 0.958092E-06 0.175438E-05 + Pulay + GGA : -0.945292E-01 0.181037E+00 -0.276104E+00 + Van der Waals : -0.464648E-04 0.242093E-03 0.248152E-02 + ---------------------------------------------------------------- + Total forces( 41) : -0.333308E-03 -0.198791E-03 -0.135958E-02 + atom # 42 + Hellmann-Feynman : 0.274038E-01 -0.942775E-01 -0.211335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.929364E-03 0.988594E-03 -0.694902E-02 + Hartree pot. SCF incomplete : 0.100260E-06 0.163925E-06 0.807047E-06 + Pulay + GGA : -0.290048E-01 0.942217E-01 0.217618E+01 + Van der Waals : 0.418655E-04 0.194103E-03 -0.579735E-01 + ---------------------------------------------------------------- + Total forces( 42) : -0.629683E-03 0.112710E-02 -0.209459E-02 + atom # 43 + Hellmann-Feynman : 0.198369E-01 -0.438964E-02 0.192349E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829835E-04 0.180765E-03 0.532557E-02 + Hartree pot. SCF incomplete : -0.821944E-07 -0.406128E-06 -0.484295E-06 + Pulay + GGA : -0.197678E-01 0.406657E-02 -0.193193E+01 + Van der Waals : 0.255367E-04 -0.193447E-04 0.586044E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.177511E-03 -0.162048E-03 0.554947E-01 + atom # 44 + Hellmann-Feynman : 0.520293E-01 0.301490E-01 0.142793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203842E-03 -0.158464E-03 -0.299058E-02 + Hartree pot. SCF incomplete : -0.156621E-06 -0.868182E-07 -0.764621E-06 + Pulay + GGA : -0.502992E-01 -0.291507E-01 -0.143467E+02 + Van der Waals : -0.188481E-04 0.338270E-04 0.884388E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.150719E-02 0.873590E-03 0.180631E-01 + atom # 45 + Hellmann-Feynman : 0.154743E-01 0.666798E-01 -0.114501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113258E-04 0.650585E-05 0.138918E-04 + Hartree pot. SCF incomplete : 0.879303E-07 0.149786E-06 0.141500E-05 + Pulay + GGA : -0.154981E-01 -0.665814E-01 0.113850E+00 + Van der Waals : 0.121256E-05 -0.397050E-04 0.565445E-04 + ---------------------------------------------------------------- + Total forces( 45) : -0.111299E-04 0.652621E-04 -0.579168E-03 + atom # 46 + Hellmann-Feynman : -0.326457E-01 -0.188528E-01 -0.191022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164652E-06 -0.127323E-06 -0.143909E-02 + Hartree pot. SCF incomplete : 0.487204E-07 0.116551E-07 0.112425E-06 + Pulay + GGA : 0.303285E-01 0.174713E-01 0.163915E+00 + Van der Waals : 0.447901E-05 0.321247E-05 -0.342595E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.231283E-02 -0.137847E-02 -0.319721E-01 + atom # 47 + Hellmann-Feynman : 0.155254E-01 0.893496E-02 -0.782312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.504604E-05 -0.250501E-05 -0.171302E-03 + Hartree pot. SCF incomplete : 0.516429E-06 0.296134E-06 -0.168489E-05 + Pulay + GGA : -0.143455E-01 -0.828446E-02 0.755023E+00 + Van der Waals : -0.946357E-05 -0.592554E-05 -0.303923E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.116591E-02 0.642369E-03 -0.277666E-01 + atom # 48 + Hellmann-Feynman : 0.293300E-01 0.217143E-01 0.531309E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146143E-04 -0.111163E-04 0.859883E-04 + Hartree pot. SCF incomplete : 0.137074E-06 0.979210E-06 0.171711E-06 + Pulay + GGA : -0.293538E-01 -0.214850E-01 -0.533199E+00 + Van der Waals : 0.470173E-04 0.827824E-04 -0.427606E-03 + ---------------------------------------------------------------- + Total forces( 48) : 0.379568E-04 0.302027E-03 -0.223099E-02 + atom # 49 + Hellmann-Feynman : -0.255876E-01 -0.147463E-01 0.453473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.639981E-05 -0.285857E-05 0.205528E-03 + Hartree pot. SCF incomplete : -0.251406E-06 -0.134142E-06 0.363369E-06 + Pulay + GGA : 0.253913E-01 0.146364E-01 -0.454691E+00 + Van der Waals : 0.118304E-03 0.672004E-04 -0.206609E-03 + ---------------------------------------------------------------- + Total forces( 49) : -0.846644E-04 -0.457644E-04 -0.121875E-02 + atom # 50 + Hellmann-Feynman : 0.101588E+00 0.586830E-01 -0.465931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881599E-05 -0.458904E-05 -0.104952E-03 + Hartree pot. SCF incomplete : 0.201934E-05 0.113891E-05 0.319215E-05 + Pulay + GGA : -0.101478E+00 -0.586145E-01 0.463609E+00 + Van der Waals : -0.158544E-04 -0.946237E-05 0.500175E-03 + ---------------------------------------------------------------- + Total forces( 50) : 0.872441E-04 0.555660E-04 -0.192392E-02 + atom # 51 + Hellmann-Feynman : -0.600823E-01 0.115488E+00 0.608319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.495654E-05 0.902406E-05 0.265368E-03 + Hartree pot. SCF incomplete : 0.104327E-05 0.969534E-06 -0.201933E-05 + Pulay + GGA : 0.598390E-01 -0.114806E+00 -0.611040E+00 + Van der Waals : 0.110558E-03 -0.119567E-03 0.284460E-03 + ---------------------------------------------------------------- + Total forces( 51) : -0.136721E-03 0.572734E-03 -0.217278E-02 + atom # 52 + Hellmann-Feynman : 0.409518E-01 0.237411E-01 -0.460914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180341E-04 0.957264E-05 -0.280598E-03 + Hartree pot. SCF incomplete : -0.879574E-07 -0.674898E-07 0.159319E-05 + Pulay + GGA : -0.409508E-01 -0.237107E-01 0.457798E+00 + Van der Waals : 0.101923E-03 0.458181E-04 0.132677E-03 + ---------------------------------------------------------------- + Total forces( 52) : 0.120883E-03 0.857094E-04 -0.326165E-02 + atom # 53 + Hellmann-Feynman : 0.318221E-01 0.184256E-01 0.156356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281047E-05 -0.293139E-05 -0.145844E-03 + Hartree pot. SCF incomplete : 0.245064E-05 0.140077E-05 0.121137E-05 + Pulay + GGA : -0.315778E-01 -0.182529E-01 -0.158313E+00 + Van der Waals : 0.308560E-04 0.295058E-05 -0.106564E-03 + ---------------------------------------------------------------- + Total forces( 53) : 0.274811E-03 0.174133E-03 -0.220799E-02 + atom # 54 + Hellmann-Feynman : -0.885849E-01 0.724470E-01 -0.142147E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222698E-04 -0.793915E-04 0.635824E-02 + Hartree pot. SCF incomplete : -0.295484E-06 -0.183874E-06 -0.818443E-06 + Pulay + GGA : 0.881763E-01 -0.730699E-01 0.142948E+02 + Van der Waals : 0.352615E-03 -0.212094E-03 -0.884532E-01 + ---------------------------------------------------------------- + Total forces( 54) : -0.785603E-04 -0.914593E-03 -0.192091E-02 + atom # 55 + Hellmann-Feynman : 0.241432E-01 0.138094E-01 0.185821E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.364587E-04 -0.220184E-04 0.200408E-02 + Hartree pot. SCF incomplete : 0.182383E-06 0.100847E-06 0.315406E-05 + Pulay + GGA : -0.236186E-01 -0.134860E-01 -0.193784E+00 + Van der Waals : 0.376407E-04 0.118509E-04 0.289241E-02 + ---------------------------------------------------------------- + Total forces( 55) : 0.525963E-03 0.313318E-03 -0.306304E-02 + atom # 56 + Hellmann-Feynman : -0.389283E-01 -0.226900E-01 -0.176307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503888E-03 0.301260E-03 -0.657775E-02 + Hartree pot. SCF incomplete : 0.169493E-06 0.110348E-06 0.406135E-06 + Pulay + GGA : 0.384242E-01 0.223586E-01 0.182501E+01 + Van der Waals : 0.155576E-03 0.145423E-03 -0.581779E-01 + ---------------------------------------------------------------- + Total forces( 56) : 0.155529E-03 0.115478E-03 -0.282294E-02 + atom # 57 + Hellmann-Feynman : 0.443527E-01 -0.146958E+00 0.198038E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.974392E-04 0.256325E-03 0.488242E-02 + Hartree pot. SCF incomplete : -0.532114E-07 -0.550789E-06 -0.187696E-05 + Pulay + GGA : -0.421014E-01 0.140712E+00 -0.198944E+01 + Van der Waals : 0.261491E-04 -0.186635E-04 0.585280E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.217995E-02 -0.600839E-02 0.543481E-01 + atom # 58 + Hellmann-Feynman : 0.109802E+00 -0.901675E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592256E-03 0.357185E-03 -0.197255E-02 + Hartree pot. SCF incomplete : 0.294018E-06 0.438333E-06 -0.268152E-05 + Pulay + GGA : -0.106121E+00 0.860372E-01 -0.144444E+02 + Van der Waals : 0.188243E-04 -0.182844E-04 0.884765E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.310830E-02 -0.379104E-02 0.212502E-01 + atom # 59 + Hellmann-Feynman : -0.570997E-01 -0.483308E-01 -0.713156E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264478E-04 0.303760E-05 -0.686777E-05 + Hartree pot. SCF incomplete : -0.961293E-08 -0.151616E-06 0.775335E-06 + Pulay + GGA : 0.569770E-01 0.483122E-01 0.706044E-01 + Van der Waals : 0.304262E-04 0.307489E-04 0.761378E-04 + ---------------------------------------------------------------- + Total forces( 59) : -0.657649E-04 0.150130E-04 -0.641121E-03 + atom # 60 + Hellmann-Feynman : 0.259585E-01 -0.508281E-01 -0.207442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220524E-05 -0.312384E-04 -0.145713E-02 + Hartree pot. SCF incomplete : -0.164953E-06 0.283745E-07 0.672592E-06 + Pulay + GGA : -0.257316E-01 0.488548E-01 0.177733E+00 + Van der Waals : 0.748970E-05 -0.268947E-05 -0.341239E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.232006E-03 -0.200720E-02 -0.345778E-01 + atom # 61 + Hellmann-Feynman : 0.606332E-01 -0.437169E-01 -0.691693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189170E-05 0.203141E-05 -0.190206E-03 + Hartree pot. SCF incomplete : 0.281843E-06 0.350311E-06 -0.174669E-05 + Pulay + GGA : -0.585895E-01 0.437306E-01 0.665647E+00 + Van der Waals : 0.486608E-06 -0.325367E-05 -0.326707E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.204248E-02 0.128357E-04 -0.265643E-01 + atom # 62 + Hellmann-Feynman : -0.916079E-01 -0.188417E-01 0.495013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247368E-06 0.744620E-05 0.115002E-03 + Hartree pot. SCF incomplete : -0.144818E-05 -0.683327E-06 0.284669E-06 + Pulay + GGA : 0.913059E-01 0.190489E-01 -0.496397E+00 + Van der Waals : 0.822693E-04 0.462855E-04 -0.393996E-03 + ---------------------------------------------------------------- + Total forces( 62) : -0.221403E-03 0.260306E-03 -0.166310E-02 + atom # 63 + Hellmann-Feynman : -0.173626E-02 0.146539E-01 0.444915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155849E-04 0.823249E-05 0.176692E-03 + Hartree pot. SCF incomplete : -0.130499E-07 -0.550647E-06 0.137891E-06 + Pulay + GGA : 0.157807E-02 -0.147049E-01 -0.446249E+00 + Van der Waals : 0.642030E-04 0.497163E-04 -0.135878E-03 + ---------------------------------------------------------------- + Total forces( 63) : -0.109588E-03 0.633316E-05 -0.129311E-02 + atom # 64 + Hellmann-Feynman : 0.772281E-02 -0.626054E-01 -0.456986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.503404E-05 0.150874E-05 -0.109666E-03 + Hartree pot. SCF incomplete : 0.692629E-07 0.651880E-06 0.189119E-05 + Pulay + GGA : -0.780928E-02 0.626352E-01 0.454694E+00 + Van der Waals : 0.215922E-04 0.676046E-04 0.379768E-03 + ---------------------------------------------------------------- + Total forces( 64) : -0.698367E-04 0.995294E-04 -0.202041E-02 + atom # 65 + Hellmann-Feynman : 0.607884E-01 0.740440E-01 0.796418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220658E-04 0.146248E-04 0.337267E-03 + Hartree pot. SCF incomplete : 0.557576E-06 0.492767E-06 -0.171664E-05 + Pulay + GGA : -0.613673E-01 -0.738227E-01 -0.797398E+00 + Van der Waals : -0.123720E-03 0.127643E-03 0.548412E-03 + ---------------------------------------------------------------- + Total forces( 65) : -0.724157E-03 0.364110E-03 -0.963098E-04 + atom # 66 + Hellmann-Feynman : 0.430816E-01 -0.388637E-01 -0.482773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.722668E-05 0.653333E-05 -0.219979E-03 + Hartree pot. SCF incomplete : -0.112568E-05 0.147301E-05 0.141976E-05 + Pulay + GGA : -0.434059E-01 0.389731E-01 0.480532E+00 + Van der Waals : 0.359489E-04 0.169947E-03 0.229036E-03 + ---------------------------------------------------------------- + Total forces( 66) : -0.296729E-03 0.287356E-03 -0.223110E-02 + atom # 67 + Hellmann-Feynman : -0.106025E-01 -0.111217E+00 0.128175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.856337E-05 -0.202478E-04 -0.139677E-03 + Hartree pot. SCF incomplete : -0.983191E-06 -0.512378E-06 0.237840E-05 + Pulay + GGA : 0.980235E-02 0.111595E+00 -0.129672E+00 + Van der Waals : 0.147458E-04 0.198254E-03 0.234521E-03 + ---------------------------------------------------------------- + Total forces( 67) : -0.794897E-03 0.555359E-03 -0.140003E-02 + atom # 68 + Hellmann-Feynman : -0.239048E+00 0.374265E+00 -0.145450E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465571E-03 0.207537E-02 0.467458E-02 + Hartree pot. SCF incomplete : -0.315150E-06 0.313206E-06 -0.260842E-06 + Pulay + GGA : 0.244651E+00 -0.384666E+00 0.146217E+02 + Van der Waals : -0.442102E-02 0.559519E-02 -0.830070E-01 + ---------------------------------------------------------------- + Total forces( 68) : 0.164699E-02 -0.273075E-02 -0.162638E-02 + atom # 69 + Hellmann-Feynman : -0.110053E+00 0.172348E+00 0.270577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206790E-04 -0.100269E-04 0.185113E-02 + Hartree pot. SCF incomplete : 0.780083E-06 -0.534744E-06 0.175612E-05 + Pulay + GGA : 0.109510E+00 -0.172308E+00 -0.276297E+00 + Van der Waals : 0.208572E-03 -0.185052E-03 0.250632E-02 + ---------------------------------------------------------------- + Total forces( 69) : -0.354223E-03 -0.156151E-03 -0.136040E-02 + atom # 70 + Hellmann-Feynman : -0.678603E-01 0.705612E-01 -0.211329E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130332E-02 0.336851E-03 -0.696221E-02 + Hartree pot. SCF incomplete : 0.202370E-06 -0.173231E-08 0.807751E-06 + Pulay + GGA : 0.670279E-01 -0.719627E-01 0.217610E+01 + Van der Waals : 0.159442E-03 0.122626E-04 -0.579514E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.630474E-03 -0.105232E-02 -0.210292E-02 + atom # 71 + Hellmann-Feynman : 0.108830E+00 -0.626644E-01 0.197146E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113427E-03 0.464814E-04 0.457727E-02 + Hartree pot. SCF incomplete : -0.164402E-06 0.222369E-07 -0.158183E-05 + Pulay + GGA : -0.106428E+00 0.612756E-01 -0.198234E+01 + Van der Waals : 0.144651E-04 -0.958796E-05 0.584519E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.230240E-02 -0.135196E-02 0.521452E-01 + atom # 72 + Hellmann-Feynman : 0.111577E+00 -0.643364E-01 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.604040E-03 0.307829E-03 -0.968466E-03 + Hartree pot. SCF incomplete : 0.863107E-06 -0.511282E-06 -0.367278E-05 + Pulay + GGA : -0.106067E+00 0.611494E-01 -0.144726E+02 + Van der Waals : 0.224788E-04 -0.130563E-04 0.885401E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.492893E-02 -0.289281E-02 0.274254E-01 + atom # 73 + Hellmann-Feynman : 0.140570E+00 -0.811902E-01 -0.153022E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.317431E-04 -0.175518E-04 -0.445834E-04 + Hartree pot. SCF incomplete : -0.341366E-07 0.216134E-06 0.410360E-06 + Pulay + GGA : -0.140480E+00 0.811367E-01 0.144707E-01 + Van der Waals : -0.110832E-03 0.653084E-04 0.121597E-03 + ---------------------------------------------------------------- + Total forces( 73) : 0.112776E-04 -0.551270E-05 -0.754059E-03 + atom # 74 + Hellmann-Feynman : 0.112856E-01 -0.783021E-01 -0.185403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146536E-04 -0.136640E-04 -0.147355E-02 + Hartree pot. SCF incomplete : -0.344458E-07 0.115971E-06 0.633754E-06 + Pulay + GGA : -0.101028E-01 0.750034E-01 0.154119E+00 + Van der Waals : 0.415693E-05 -0.245064E-05 -0.339845E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.120155E-02 -0.331476E-02 -0.361553E-01 + atom # 75 + Hellmann-Feynman : 0.297147E-02 -0.178290E-02 -0.666123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166747E-04 -0.925900E-05 -0.205863E-03 + Hartree pot. SCF incomplete : 0.270263E-06 0.164077E-06 -0.169959E-05 + Pulay + GGA : -0.196048E-02 0.116978E-02 0.638880E+00 + Van der Waals : 0.351884E-04 -0.206740E-04 -0.348513E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.106312E-02 -0.642893E-03 -0.277992E-01 + atom # 76 + Hellmann-Feynman : 0.579681E-02 -0.333464E-02 0.536968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.777076E-05 -0.365570E-05 0.120877E-03 + Hartree pot. SCF incomplete : 0.940923E-06 -0.294297E-06 0.472697E-06 + Pulay + GGA : -0.593539E-02 0.340691E-02 -0.538203E+00 + Van der Waals : -0.268024E-04 0.262745E-04 -0.361541E-03 + ---------------------------------------------------------------- + Total forces( 76) : -0.156665E-03 0.945987E-04 -0.147586E-02 + atom # 77 + Hellmann-Feynman : 0.182718E-02 -0.352289E-01 0.490748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733748E-05 -0.345357E-06 0.209224E-03 + Hartree pot. SCF incomplete : -0.286361E-06 0.317460E-06 -0.266274E-06 + Pulay + GGA : -0.178633E-02 0.352704E-01 -0.491973E+00 + Van der Waals : -0.116143E-04 0.582235E-04 -0.182781E-03 + ---------------------------------------------------------------- + Total forces( 77) : 0.216085E-04 0.997436E-04 -0.119866E-02 + atom # 78 + Hellmann-Feynman : -0.396214E-01 0.229204E-01 -0.505191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890371E-05 0.560177E-05 -0.126079E-03 + Hartree pot. SCF incomplete : 0.670958E-06 -0.263823E-06 0.213020E-05 + Pulay + GGA : 0.395574E-01 -0.228841E-01 0.503219E+00 + Van der Waals : -0.734761E-05 0.788340E-05 0.468899E-03 + ---------------------------------------------------------------- + Total forces( 78) : -0.795874E-04 0.495257E-04 -0.162739E-02 + atom # 79 + Hellmann-Feynman : 0.177526E+00 -0.102592E+00 0.687096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719063E-05 0.753223E-05 0.354533E-03 + Hartree pot. SCF incomplete : 0.136542E-05 0.379283E-06 -0.197293E-05 + Pulay + GGA : -0.178037E+00 0.102850E+00 -0.684711E+00 + Van der Waals : -0.189805E-03 0.156168E-03 0.414530E-03 + ---------------------------------------------------------------- + Total forces( 79) : -0.705938E-03 0.422335E-03 0.315263E-02 + atom # 80 + Hellmann-Feynman : -0.185160E-01 0.593705E-01 -0.498130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605553E-05 0.267996E-04 -0.229470E-03 + Hartree pot. SCF incomplete : 0.715051E-06 -0.172148E-05 0.960518E-06 + Pulay + GGA : 0.182086E-01 -0.589212E-01 0.497085E+00 + Van der Waals : 0.229108E-05 0.286924E-04 0.304348E-03 + ---------------------------------------------------------------- + Total forces( 80) : -0.298368E-03 0.503052E-03 -0.969483E-03 + atom # 81 + Hellmann-Feynman : -0.613258E-01 0.354427E-01 0.787187E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205842E-04 0.125646E-04 -0.165277E-03 + Hartree pot. SCF incomplete : -0.106846E-05 -0.436371E-06 0.240830E-05 + Pulay + GGA : 0.601616E-01 -0.348015E-01 -0.783029E-01 + Van der Waals : 0.982117E-05 0.304695E-04 0.300292E-03 + ---------------------------------------------------------------- + Total forces( 81) : -0.117606E-02 0.683840E-03 0.553235E-03 + atom # 82 + Hellmann-Feynman : -0.460694E+01 0.266009E+01 -0.527688E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.976841E-02 -0.560282E-02 0.169873E-01 + Hartree pot. SCF incomplete : 0.180551E-06 0.929812E-07 -0.288681E-05 + Pulay + GGA : 0.458857E+01 -0.264950E+01 0.534977E+01 + Van der Waals : -0.189542E-03 0.115749E-03 -0.864829E-01 + ---------------------------------------------------------------- + Total forces( 82) : -0.879385E-02 0.510308E-02 0.339145E-02 + atom # 83 + Hellmann-Feynman : 0.199491E+00 -0.188761E+00 0.255263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190399E-03 0.242535E-05 0.203932E-02 + Hartree pot. SCF incomplete : -0.387559E-06 0.574640E-06 0.280071E-05 + Pulay + GGA : -0.198878E+00 0.187180E+00 -0.260401E+00 + Van der Waals : -0.248512E-03 0.385774E-03 0.291844E-02 + ---------------------------------------------------------------- + Total forces( 83) : 0.553593E-03 -0.119173E-02 -0.177719E-03 + atom # 84 + Hellmann-Feynman : -0.798660E+00 0.460878E+00 -0.120623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353437E-04 0.429424E-04 -0.478671E-02 + Hartree pot. SCF incomplete : 0.416201E-06 0.727244E-08 0.331712E-06 + Pulay + GGA : 0.803852E+00 -0.463883E+00 0.126048E+01 + Van der Waals : -0.103858E-02 0.615027E-03 -0.540065E-01 + ---------------------------------------------------------------- + Total forces( 84) : 0.411827E-02 -0.234712E-02 -0.454435E-02 + atom # 85 + Hellmann-Feynman : 0.146247E+00 0.845436E-01 0.195926E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328009E-03 -0.208151E-03 0.485711E-02 + Hartree pot. SCF incomplete : 0.405633E-08 -0.123085E-07 -0.125465E-05 + Pulay + GGA : -0.139918E+00 -0.808922E-01 -0.197047E+01 + Van der Waals : 0.283436E-04 -0.296605E-04 0.584894E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.602973E-02 0.341362E-02 0.521374E-01 + atom # 86 + Hellmann-Feynman : 0.157610E+00 -0.240665E-01 0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.716172E-03 -0.196101E-03 -0.118547E-02 + Hartree pot. SCF incomplete : 0.304658E-06 0.574483E-07 -0.254551E-05 + Pulay + GGA : -0.150579E+00 0.234882E-01 -0.145223E+02 + Van der Waals : 0.304665E-04 0.307249E-04 0.885191E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.634551E-02 -0.743657E-03 0.260701E-01 + atom # 87 + Hellmann-Feynman : -0.110546E-01 -0.636584E-02 -0.510568E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262515E-04 0.156157E-04 -0.134183E-04 + Hartree pot. SCF incomplete : 0.216804E-06 0.130454E-06 0.167168E-07 + Pulay + GGA : 0.110606E-01 0.637112E-02 0.503836E-01 + Van der Waals : -0.392782E-04 -0.231399E-04 0.787957E-04 + ---------------------------------------------------------------- + Total forces( 87) : -0.677655E-05 -0.211660E-05 -0.607834E-03 + atom # 88 + Hellmann-Feynman : 0.733648E-01 0.293333E-01 -0.185484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191429E-04 -0.592631E-05 -0.147374E-02 + Hartree pot. SCF incomplete : -0.355441E-06 -0.384111E-08 0.694102E-06 + Pulay + GGA : -0.699568E-01 -0.287712E-01 0.154196E+00 + Van der Waals : 0.344614E-05 -0.317132E-05 -0.339761E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.343021E-02 0.553049E-03 -0.361579E-01 + atom # 89 + Hellmann-Feynman : 0.544090E-01 -0.145517E-01 -0.667380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232975E-04 0.113214E-04 -0.209532E-03 + Hartree pot. SCF incomplete : 0.270243E-06 0.341597E-06 -0.105418E-05 + Pulay + GGA : -0.524091E-01 0.139542E-01 0.643145E+00 + Van der Waals : -0.280857E-06 -0.897994E-05 -0.329398E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.202319E-02 -0.594796E-03 -0.247746E-01 + atom # 90 + Hellmann-Feynman : -0.821938E-01 -0.475000E-01 0.512831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.863235E-05 0.492042E-05 0.125316E-03 + Hartree pot. SCF incomplete : -0.242151E-05 -0.142648E-05 -0.473202E-06 + Pulay + GGA : 0.817792E-01 0.472649E-01 -0.514173E+00 + Van der Waals : 0.231661E-05 0.539518E-05 -0.423081E-03 + ---------------------------------------------------------------- + Total forces( 90) : -0.406050E-03 -0.226227E-03 -0.164030E-02 + atom # 91 + Hellmann-Feynman : 0.313901E-01 0.160303E-01 0.490765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237736E-05 0.748586E-05 0.208928E-03 + Hartree pot. SCF incomplete : 0.272790E-06 -0.431335E-06 0.747410E-06 + Pulay + GGA : -0.314072E-01 -0.160853E-01 -0.491993E+00 + Van der Waals : -0.550662E-04 -0.153717E-04 -0.180620E-03 + ---------------------------------------------------------------- + Total forces( 91) : -0.742267E-04 -0.633245E-04 -0.119890E-02 + atom # 92 + Hellmann-Feynman : -0.149504E-01 -0.699143E-01 -0.486840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869219E-05 0.125611E-04 -0.111649E-03 + Hartree pot. SCF incomplete : -0.104534E-05 -0.478202E-07 0.702528E-06 + Pulay + GGA : 0.147683E-01 0.697850E-01 0.484652E+00 + Van der Waals : -0.350693E-04 0.186581E-04 0.409158E-03 + ---------------------------------------------------------------- + Total forces( 92) : -0.226966E-03 -0.981698E-04 -0.188891E-02 + atom # 93 + Hellmann-Feynman : 0.403975E-01 0.232108E-01 0.816285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165402E-05 0.522614E-06 0.255600E-03 + Hartree pot. SCF incomplete : 0.121466E-06 0.790011E-07 -0.343376E-05 + Pulay + GGA : -0.400877E-01 -0.230311E-01 -0.816234E+00 + Van der Waals : -0.227578E-03 -0.128951E-03 0.485285E-03 + ---------------------------------------------------------------- + Total forces( 93) : 0.840230E-04 0.514102E-04 0.787771E-03 + atom # 94 + Hellmann-Feynman : -0.606852E-01 -0.136632E-01 -0.498094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186602E-04 -0.182817E-04 -0.230358E-03 + Hartree pot. SCF incomplete : 0.438237E-05 0.107122E-05 0.131127E-05 + Pulay + GGA : 0.601237E-01 0.136828E-01 0.497030E+00 + Van der Waals : -0.588559E-05 0.923191E-05 0.316826E-03 + ---------------------------------------------------------------- + Total forces( 94) : -0.581678E-03 0.116775E-04 -0.976069E-03 + atom # 95 + Hellmann-Feynman : -0.102168E-01 -0.334144E-01 0.160914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155158E-04 0.524541E-05 -0.182397E-03 + Hartree pot. SCF incomplete : 0.999062E-06 -0.128854E-06 0.173510E-05 + Pulay + GGA : 0.976337E-02 0.335531E-01 -0.162025E+00 + Van der Waals : -0.112618E-03 -0.737234E-04 0.231617E-03 + ---------------------------------------------------------------- + Total forces( 95) : -0.549530E-03 0.701115E-04 -0.106071E-02 + atom # 96 + Hellmann-Feynman : -0.999724E+00 -0.576403E+00 -0.136420E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.528915E-02 -0.300626E-02 0.598682E-02 + Hartree pot. SCF incomplete : 0.842702E-06 0.474583E-06 -0.185944E-05 + Pulay + GGA : 0.101082E+01 0.582751E+00 0.137187E+02 + Van der Waals : -0.983233E-02 -0.561595E-02 -0.792560E-01 + ---------------------------------------------------------------- + Total forces( 96) : -0.402504E-02 -0.227356E-02 0.345097E-02 + atom # 97 + Hellmann-Feynman : 0.263086E+00 -0.784291E-01 0.255412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.963210E-04 -0.164054E-03 0.203555E-02 + Hartree pot. SCF incomplete : -0.100985E-06 -0.472628E-06 0.197821E-05 + Pulay + GGA : -0.261396E+00 0.786647E-01 -0.260510E+00 + Van der Waals : -0.455011E-03 0.732081E-04 0.289768E-02 + ---------------------------------------------------------------- + Total forces( 97) : 0.133127E-02 0.144248E-03 -0.163557E-03 + atom # 98 + Hellmann-Feynman : -0.259579E+00 -0.313589E-01 -0.197855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.363462E-03 -0.192676E-02 -0.851209E-02 + Hartree pot. SCF incomplete : 0.424171E-06 0.545659E-06 0.180179E-05 + Pulay + GGA : 0.260365E+00 0.342760E-01 0.204455E+01 + Van der Waals : -0.335019E-03 -0.357853E-03 -0.571574E-01 + ---------------------------------------------------------------- + Total forces( 98) : 0.878717E-04 0.632978E-03 0.335876E-03 + atom # 99 + Hellmann-Feynman : 0.105184E+00 0.112175E+00 0.198035E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189886E-03 -0.240942E-03 0.488231E-02 + Hartree pot. SCF incomplete : 0.286051E-07 0.250752E-06 -0.205943E-05 + Pulay + GGA : -0.100903E+00 -0.107106E+00 -0.198941E+01 + Van der Waals : 0.413758E-04 -0.373228E-04 0.585269E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.413216E-02 0.479138E-02 0.543478E-01 + atom # 100 + Hellmann-Feynman : 0.579058E-01 0.148654E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492401E-03 -0.583044E-03 -0.118549E-02 + Hartree pot. SCF incomplete : 0.196567E-06 0.239398E-06 -0.253126E-05 + Pulay + GGA : -0.548903E-01 -0.142273E+00 -0.145221E+02 + Van der Waals : 0.399853E-05 0.748239E-04 0.885184E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.252731E-02 0.587263E-02 0.260634E-01 + atom # 101 + Hellmann-Feynman : 0.703552E-01 -0.252231E-01 -0.713304E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149578E-04 0.225071E-04 -0.700692E-05 + Hartree pot. SCF incomplete : 0.365773E-06 0.906526E-07 -0.248186E-07 + Pulay + GGA : -0.702788E-01 0.251278E-01 0.706194E-01 + Van der Waals : -0.400138E-04 0.105497E-04 0.778349E-04 + ---------------------------------------------------------------- + Total forces( 101) : 0.217653E-04 -0.621247E-04 -0.640218E-03 + atom # 102 + Hellmann-Feynman : 0.620942E-01 0.488601E-01 -0.185457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.449806E-05 0.193748E-04 -0.147370E-02 + Hartree pot. SCF incomplete : -0.179143E-06 -0.286141E-06 0.696788E-06 + Pulay + GGA : -0.598670E-01 -0.462525E-01 0.154171E+00 + Van der Waals : -0.510633E-06 0.410503E-05 -0.339790E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.223097E-02 0.263079E-02 -0.361565E-01 + atom # 103 + Hellmann-Feynman : 0.146419E-01 0.543571E-01 -0.667395E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212474E-04 0.149421E-04 -0.209542E-03 + Hartree pot. SCF incomplete : 0.422728E-06 0.776885E-07 -0.103204E-05 + Pulay + GGA : -0.141332E-01 -0.523726E-01 0.643159E+00 + Van der Waals : -0.742599E-05 0.388043E-05 -0.330097E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.522972E-03 0.200345E-02 -0.247771E-01 + atom # 104 + Hellmann-Feynman : 0.621119E-01 -0.698332E-01 0.495019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531481E-05 -0.358462E-05 0.114135E-03 + Hartree pot. SCF incomplete : 0.175092E-05 -0.589070E-06 0.306406E-06 + Pulay + GGA : -0.621435E-01 0.694899E-01 -0.496408E+00 + Van der Waals : -0.764132E-04 0.423040E-04 -0.386709E-03 + ---------------------------------------------------------------- + Total forces( 104) : -0.111590E-03 -0.305187E-03 -0.166198E-02 + atom # 105 + Hellmann-Feynman : 0.296099E-01 0.191589E-01 0.490765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484036E-05 -0.552092E-05 0.208651E-03 + Hartree pot. SCF incomplete : -0.235249E-06 0.454940E-06 0.718530E-06 + Pulay + GGA : -0.296667E-01 -0.191410E-01 -0.491995E+00 + Van der Waals : -0.426529E-04 -0.396857E-04 -0.178771E-03 + ---------------------------------------------------------------- + Total forces( 105) : -0.948753E-04 -0.267939E-04 -0.119874E-02 + atom # 106 + Hellmann-Feynman : -0.680312E-01 0.219653E-01 -0.486754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.662326E-05 -0.145566E-04 -0.111614E-03 + Hartree pot. SCF incomplete : -0.578470E-06 -0.878441E-06 0.672062E-06 + Pulay + GGA : 0.678256E-01 -0.220504E-01 0.484562E+00 + Van der Waals : -0.441113E-05 -0.392360E-04 0.411858E-03 + ---------------------------------------------------------------- + Total forces( 106) : -0.203931E-03 -0.139798E-03 -0.189068E-02 + atom # 107 + Hellmann-Feynman : -0.945847E-01 0.155748E-01 0.796391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779590E-07 -0.220276E-04 0.340051E-03 + Hartree pot. SCF incomplete : -0.614611E-06 -0.457158E-06 -0.368925E-06 + Pulay + GGA : 0.946679E-01 -0.161306E-01 -0.797384E+00 + Van der Waals : -0.175442E-04 -0.199212E-03 0.554293E-03 + ---------------------------------------------------------------- + Total forces( 107) : 0.650030E-04 -0.777484E-03 -0.993458E-04 + atom # 108 + Hellmann-Feynman : -0.421350E-01 -0.457207E-01 -0.498066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248636E-04 -0.794735E-05 -0.230257E-03 + Hartree pot. SCF incomplete : 0.312641E-05 0.328245E-05 0.132613E-05 + Pulay + GGA : 0.418757E-01 0.452455E-01 0.497006E+00 + Van der Waals : -0.520432E-05 -0.913807E-05 0.313453E-03 + ---------------------------------------------------------------- + Total forces( 108) : -0.286253E-03 -0.489011E-03 -0.975833E-03 + atom # 109 + Hellmann-Feynman : -0.340716E-01 0.782244E-02 0.160956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143850E-04 0.871028E-05 -0.181382E-03 + Hartree pot. SCF incomplete : 0.235466E-06 0.101044E-05 0.175178E-05 + Pulay + GGA : 0.339446E-01 -0.824648E-02 -0.162081E+00 + Van der Waals : -0.116049E-03 -0.663724E-04 0.233567E-03 + ---------------------------------------------------------------- + Total forces( 109) : -0.228356E-03 -0.480691E-03 -0.107130E-02 + atom # 110 + Hellmann-Feynman : -0.205105E+00 -0.394446E+00 -0.145459E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197263E-02 -0.612324E-03 0.469800E-02 + Hartree pot. SCF incomplete : 0.256272E-06 -0.388282E-06 -0.883861E-06 + Pulay + GGA : 0.211281E+00 0.404725E+00 0.146224E+02 + Van der Waals : -0.265077E-02 -0.682264E-02 -0.828610E-01 + ---------------------------------------------------------------- + Total forces( 110) : 0.155279E-02 0.284423E-02 -0.163511E-02 + atom # 111 + Hellmann-Feynman : 0.638154E-01 0.266706E+00 0.255364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946476E-04 0.168195E-03 0.204568E-02 + Hartree pot. SCF incomplete : -0.475754E-06 0.124410E-06 0.199395E-05 + Pulay + GGA : -0.627316E-01 -0.265359E+00 -0.260474E+00 + Van der Waals : -0.190779E-03 -0.426650E-03 0.289569E-02 + ---------------------------------------------------------------- + Total forces( 111) : 0.797926E-03 0.108884E-02 -0.166150E-03 + atom # 112 + Hellmann-Feynman : -0.156699E+00 -0.209394E+00 -0.197898E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186401E-02 0.663122E-03 -0.851581E-02 + Hartree pot. SCF incomplete : 0.687057E-06 0.912099E-07 0.183654E-05 + Pulay + GGA : 0.159690E+00 0.208556E+00 0.204499E+01 + Van der Waals : -0.516032E-03 -0.505013E-04 -0.571654E-01 + ---------------------------------------------------------------- + Total forces( 112) : 0.611404E-03 -0.224933E-03 0.328577E-03 + atom # 113 + Hellmann-Feynman : -0.856601E-05 0.193032E+00 0.187565E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209818E-07 -0.292750E-03 0.538987E-02 + Hartree pot. SCF incomplete : -0.368040E-06 -0.108436E-07 -0.105397E-05 + Pulay + GGA : 0.783869E-05 -0.186423E+00 -0.188546E+01 + Van der Waals : 0.387541E-04 -0.447116E-04 0.585926E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.376377E-04 0.627182E-02 0.541653E-01 + atom # 114 + Hellmann-Feynman : 0.234313E-01 0.140323E+00 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487971E-04 -0.752805E-03 -0.197265E-02 + Hartree pot. SCF incomplete : -0.515870E-06 0.162521E-06 -0.271793E-05 + Pulay + GGA : -0.216964E-01 -0.135069E+00 -0.144444E+02 + Van der Waals : -0.334985E-04 0.912047E-04 0.884745E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.165208E-02 0.459258E-02 0.212507E-01 + atom # 115 + Hellmann-Feynman : 0.229676E-05 0.244356E-01 -0.120056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441442E-08 -0.153778E-04 0.400991E-05 + Hartree pot. SCF incomplete : 0.140801E-06 0.319261E-06 -0.103546E-06 + Pulay + GGA : -0.222644E-05 -0.242959E-01 0.119257E+00 + Van der Waals : 0.699509E-08 -0.337229E-04 0.142420E-03 + ---------------------------------------------------------------- + Total forces( 115) : 0.222528E-06 0.910010E-04 -0.652949E-03 + atom # 116 + Hellmann-Feynman : -0.262527E-04 0.138346E+00 -0.210819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360760E-08 0.140749E-05 -0.147652E-02 + Hartree pot. SCF incomplete : -0.259817E-06 -0.532589E-06 0.133148E-05 + Pulay + GGA : 0.253123E-04 -0.134139E+00 0.179586E+00 + Van der Waals : -0.212897E-06 0.105214E-04 -0.340024E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.140947E-05 0.421850E-02 -0.361087E-01 + atom # 117 + Hellmann-Feynman : 0.757525E-02 0.743876E-01 -0.691618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356869E-06 -0.200291E-05 -0.190265E-03 + Hartree pot. SCF incomplete : 0.428605E-06 0.263387E-06 -0.878412E-06 + Pulay + GGA : -0.863473E-02 -0.726700E-01 0.665574E+00 + Van der Waals : 0.289734E-05 0.295003E-05 -0.327183E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.105651E-02 0.171884E-02 -0.265623E-01 + atom # 118 + Hellmann-Feynman : -0.881368E-05 0.749201E-01 0.562690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.480164E-08 -0.115360E-04 0.101866E-03 + Hartree pot. SCF incomplete : 0.504355E-06 0.162918E-05 0.300981E-06 + Pulay + GGA : 0.767577E-05 -0.752847E-01 -0.564170E+00 + Van der Waals : 0.270752E-07 0.149274E-04 -0.451457E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.601676E-06 -0.359634E-03 -0.182932E-02 + atom # 119 + Hellmann-Feynman : -0.657549E-05 -0.424682E-02 0.448801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393391E-08 -0.320609E-05 0.207321E-03 + Hartree pot. SCF incomplete : 0.132898E-05 0.699653E-06 0.290680E-05 + Pulay + GGA : 0.475662E-05 0.417959E-02 -0.450077E+00 + Van der Waals : -0.195864E-06 -0.274533E-04 -0.250210E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.689684E-06 -0.971947E-04 -0.131606E-02 + atom # 120 + Hellmann-Feynman : 0.503841E-01 0.379954E-01 -0.456968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153581E-05 -0.511103E-05 -0.109798E-03 + Hartree pot. SCF incomplete : 0.135604E-05 0.797786E-06 0.403472E-05 + Pulay + GGA : -0.503700E-01 -0.380743E-01 0.454669E+00 + Van der Waals : -0.660842E-04 -0.211804E-04 0.382193E-03 + ---------------------------------------------------------------- + Total forces( 120) : -0.491256E-04 -0.104398E-03 -0.202224E-02 + atom # 121 + Hellmann-Feynman : 0.106148E-04 -0.115988E+00 0.709959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672962E-08 -0.441529E-04 0.305870E-03 + Hartree pot. SCF incomplete : -0.543686E-06 -0.382632E-06 -0.666486E-06 + Pulay + GGA : -0.938680E-05 0.115314E+00 -0.711887E+00 + Van der Waals : -0.782717E-07 0.135329E-03 0.301070E-03 + ---------------------------------------------------------------- + Total forces( 121) : 0.599271E-06 -0.583164E-03 -0.132227E-02 + atom # 122 + Hellmann-Feynman : -0.959371E-05 0.186250E-01 -0.487787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231400E-07 -0.172214E-04 -0.233249E-03 + Hartree pot. SCF incomplete : 0.604718E-06 0.392087E-06 0.993232E-06 + Pulay + GGA : 0.950961E-05 -0.194742E-01 0.486358E+00 + Van der Waals : -0.366686E-06 -0.346549E-04 0.285118E-03 + ---------------------------------------------------------------- + Total forces( 122) : 0.130795E-06 -0.900702E-03 -0.137589E-02 + atom # 123 + Hellmann-Feynman : 0.101653E+00 0.463880E-01 0.128140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217493E-04 0.365131E-05 -0.138139E-03 + Hartree pot. SCF incomplete : -0.632248E-05 -0.368074E-05 0.781127E-05 + Pulay + GGA : -0.101589E+00 -0.472199E-01 -0.129651E+00 + Van der Waals : -0.156488E-03 -0.106222E-03 0.238017E-03 + ---------------------------------------------------------------- + Total forces( 123) : -0.778177E-04 -0.938115E-03 -0.140330E-02 + atom # 124 + Hellmann-Feynman : -0.400062E-04 -0.387106E-01 -0.141487E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588480E-06 0.725413E-04 0.668109E-02 + Hartree pot. SCF incomplete : 0.225388E-06 -0.829838E-06 -0.157615E-05 + Pulay + GGA : 0.216101E-04 0.391942E-01 0.142288E+02 + Van der Waals : 0.193174E-04 0.361239E-03 -0.882867E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.558185E-06 0.916623E-03 -0.150792E-02 + atom # 125 + Hellmann-Feynman : 0.226566E-04 -0.111848E+00 0.355130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138252E-06 -0.112127E-03 0.204682E-02 + Hartree pot. SCF incomplete : 0.882810E-06 0.696771E-06 -0.382210E-06 + Pulay + GGA : -0.193460E-04 0.113104E+00 -0.361756E+00 + Van der Waals : -0.348432E-05 0.220381E-03 0.240503E-02 + ---------------------------------------------------------------- + Total forces( 125) : 0.570834E-06 0.136527E-02 -0.217467E-02 + atom # 126 + Hellmann-Feynman : -0.272515E-01 -0.942112E-01 -0.211345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927829E-03 0.988298E-03 -0.694899E-02 + Hartree pot. SCF incomplete : 0.571089E-06 0.203414E-06 0.155815E-05 + Pulay + GGA : 0.289354E-01 0.941541E-01 0.217629E+01 + Van der Waals : -0.127431E-03 0.195619E-03 -0.579811E-01 + ---------------------------------------------------------------- + Total forces( 126) : 0.629204E-03 0.112702E-02 -0.209486E-02 + atom # 127 + Hellmann-Feynman : 0.226822E-01 0.132504E-01 0.193307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551585E-05 -0.156753E-04 0.553527E-02 + Hartree pot. SCF incomplete : -0.230271E-06 -0.144696E-06 -0.189877E-06 + Pulay + GGA : -0.217701E-01 -0.127267E-01 -0.193981E+01 + Van der Waals : 0.195578E-04 -0.331475E-04 0.586361E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.936894E-03 0.474754E-03 0.574284E-01 + atom # 128 + Hellmann-Feynman : 0.141579E-04 0.232036E+00 0.142011E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590795E-08 -0.225017E-03 -0.345423E-02 + Hartree pot. SCF incomplete : -0.246941E-07 0.356892E-06 -0.383637E-06 + Pulay + GGA : -0.139277E-04 -0.224769E+00 -0.142707E+02 + Van der Waals : -0.408757E-04 0.508851E-04 0.884224E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.406761E-04 0.709331E-02 0.154150E-01 + atom # 129 + Hellmann-Feynman : -0.179143E+00 -0.103427E+00 -0.119989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263580E-04 -0.144330E-04 0.150058E-04 + Hartree pot. SCF incomplete : 0.661279E-06 0.379966E-06 -0.629160E-06 + Pulay + GGA : 0.178964E+00 0.103322E+00 0.119210E+00 + Van der Waals : 0.132143E-03 0.777676E-04 0.781183E-04 + ---------------------------------------------------------------- + Total forces( 129) : -0.732146E-04 -0.413905E-04 -0.686747E-03 + atom # 130 + Hellmann-Feynman : 0.469166E-01 0.577792E-01 -0.157213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433656E-05 0.622539E-05 -0.147194E-02 + Hartree pot. SCF incomplete : -0.488236E-06 -0.166575E-06 0.857087E-06 + Pulay + GGA : -0.446703E-01 -0.563366E-01 0.130827E+00 + Van der Waals : -0.244731E-06 -0.196412E-06 -0.342023E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.224123E-02 0.144848E-02 -0.312775E-01 + atom # 131 + Hellmann-Feynman : 0.996366E-05 -0.361619E-01 -0.749379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246759E-08 0.356004E-05 -0.196886E-03 + Hartree pot. SCF incomplete : 0.399117E-06 0.491815E-06 -0.858236E-06 + Pulay + GGA : -0.919700E-05 0.364158E-01 0.725205E+00 + Van der Waals : -0.397529E-07 0.181000E-05 -0.314029E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.112356E-05 0.259723E-03 -0.246856E-01 + atom # 132 + Hellmann-Feynman : -0.811674E-01 -0.468396E-01 0.517418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.853431E-05 -0.402540E-05 0.121346E-03 + Hartree pot. SCF incomplete : -0.257214E-05 -0.148881E-05 -0.522336E-06 + Pulay + GGA : 0.809992E-01 0.467473E-01 -0.518964E+00 + Van der Waals : 0.100622E-03 0.582139E-04 -0.330898E-03 + ---------------------------------------------------------------- + Total forces( 132) : -0.787323E-04 -0.395899E-04 -0.175601E-02 + atom # 133 + Hellmann-Feynman : 0.990428E-02 0.359765E-03 0.456804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.693756E-05 0.386576E-05 0.214455E-03 + Hartree pot. SCF incomplete : 0.154125E-06 -0.536772E-06 0.108273E-05 + Pulay + GGA : -0.985587E-02 -0.280586E-03 -0.458059E+00 + Van der Waals : -0.115169E-04 -0.811443E-07 -0.220044E-03 + ---------------------------------------------------------------- + Total forces( 133) : 0.439875E-04 0.824270E-04 -0.125955E-02 + atom # 134 + Hellmann-Feynman : 0.935520E-05 -0.126210E+00 -0.433791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168346E-07 0.595257E-05 -0.960303E-04 + Hartree pot. SCF incomplete : -0.928170E-06 -0.129086E-06 0.158220E-05 + Pulay + GGA : -0.970804E-05 0.125938E+00 0.431929E+00 + Van der Waals : 0.333082E-06 0.152926E-03 0.387004E-03 + ---------------------------------------------------------------- + Total forces( 134) : -0.931095E-06 -0.113034E-03 -0.156922E-02 + atom # 135 + Hellmann-Feynman : -0.181368E-01 -0.105040E-01 0.669926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207805E-04 -0.105376E-04 0.313825E-03 + Hartree pot. SCF incomplete : 0.125931E-06 0.662548E-07 -0.313987E-05 + Pulay + GGA : 0.180734E-01 0.104838E-01 -0.671045E+00 + Van der Waals : 0.902995E-05 0.495421E-05 0.253997E-03 + ---------------------------------------------------------------- + Total forces( 135) : -0.750369E-04 -0.257459E-04 -0.553864E-03 + atom # 136 + Hellmann-Feynman : -0.742517E-01 0.533505E-01 -0.525776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315565E-05 0.122159E-04 -0.244649E-03 + Hartree pot. SCF incomplete : 0.442063E-05 0.890002E-06 0.147416E-05 + Pulay + GGA : 0.742960E-01 -0.535800E-01 0.523809E+00 + Van der Waals : 0.130772E-03 -0.728956E-04 0.265360E-03 + ---------------------------------------------------------------- + Total forces( 136) : 0.182582E-03 -0.289297E-03 -0.194422E-02 + atom # 137 + Hellmann-Feynman : 0.142382E-04 -0.184874E+00 0.167709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356453E-07 -0.190531E-04 -0.150643E-03 + Hartree pot. SCF incomplete : 0.982930E-06 0.258897E-06 0.104457E-05 + Pulay + GGA : -0.149175E-04 0.184436E+00 -0.168430E+00 + Van der Waals : 0.191611E-06 0.149520E-03 -0.856730E-05 + ---------------------------------------------------------------- + Total forces( 137) : 0.459573E-06 -0.307032E-03 -0.879570E-03 + atom # 138 + Hellmann-Feynman : -0.138886E-01 -0.815697E-02 -0.143642E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101814E-03 0.997009E-04 0.544499E-02 + Hartree pot. SCF incomplete : 0.478413E-06 0.277702E-06 -0.147324E-05 + Pulay + GGA : 0.136885E-01 0.803701E-02 0.144454E+02 + Van der Waals : 0.991069E-04 0.401403E-04 -0.886150E-01 + ---------------------------------------------------------------- + Total forces( 138) : 0.131525E-05 0.201617E-04 -0.204918E-02 + atom # 139 + Hellmann-Feynman : 0.396303E-01 -0.962695E-01 0.243424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418651E-04 -0.822342E-04 0.205637E-02 + Hartree pot. SCF incomplete : 0.425957E-07 -0.504969E-06 0.200530E-05 + Pulay + GGA : -0.395545E-01 0.961969E-01 -0.249943E+00 + Van der Waals : 0.115664E-04 0.912654E-04 0.280824E-02 + ---------------------------------------------------------------- + Total forces( 139) : 0.129247E-03 -0.640822E-04 -0.165214E-02 + atom # 140 + Hellmann-Feynman : 0.672007E-04 -0.604604E-01 -0.187040E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678092E-06 0.160092E-04 -0.640878E-02 + Hartree pot. SCF incomplete : 0.313166E-06 0.422370E-06 0.148623E-05 + Pulay + GGA : -0.224814E-04 0.602731E-01 0.193259E+01 + Van der Waals : -0.440385E-04 0.219331E-03 -0.580347E-01 + ---------------------------------------------------------------- + Total forces( 140) : 0.167201E-05 0.484929E-04 -0.224868E-02 + atom # 141 + Hellmann-Feynman : 0.167016E+00 -0.962537E-01 0.187567E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237489E-03 0.118234E-03 0.538985E-02 + Hartree pot. SCF incomplete : -0.202585E-06 -0.304773E-06 -0.107331E-05 + Pulay + GGA : -0.161290E+00 0.929465E-01 -0.188548E+01 + Van der Waals : 0.197061E-04 -0.119455E-04 0.585924E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.550798E-02 -0.320124E-02 0.541671E-01 + atom # 142 + Hellmann-Feynman : 0.200687E+00 -0.115805E+00 0.142010E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159631E-03 0.510035E-04 -0.345446E-02 + Hartree pot. SCF incomplete : 0.303730E-06 -0.198938E-06 -0.379819E-06 + Pulay + GGA : -0.194401E+00 0.112168E+00 -0.142705E+02 + Van der Waals : -0.154474E-04 0.869987E-05 0.884231E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.611147E-02 -0.357771E-02 0.154074E-01 + atom # 143 + Hellmann-Feynman : 0.212193E-01 -0.122522E-01 -0.120070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141692E-04 0.902468E-05 0.394753E-05 + Hartree pot. SCF incomplete : 0.367741E-06 -0.354960E-07 -0.118427E-06 + Pulay + GGA : -0.210985E-01 0.121821E-01 0.119269E+00 + Van der Waals : -0.299091E-04 0.177880E-04 0.143189E-03 + ---------------------------------------------------------------- + Total forces( 143) : 0.770709E-04 -0.433901E-04 -0.654178E-03 + atom # 144 + Hellmann-Feynman : 0.735268E-01 0.117862E-01 -0.157205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.324931E-05 -0.683621E-05 -0.147186E-02 + Hartree pot. SCF incomplete : -0.369057E-06 -0.360890E-06 0.852615E-06 + Pulay + GGA : -0.711142E-01 -0.106229E-01 0.130819E+00 + Van der Waals : -0.893110E-06 0.191867E-06 -0.342137E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.241451E-02 0.115620E-02 -0.312785E-01 + atom # 145 + Hellmann-Feynman : -0.313651E-01 0.180948E-01 -0.749404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274623E-05 -0.116820E-05 -0.196882E-03 + Hartree pot. SCF incomplete : 0.624432E-06 0.903313E-07 -0.841316E-06 + Pulay + GGA : 0.316107E-01 -0.182662E-01 0.725232E+00 + Van der Waals : 0.625453E-06 -0.113507E-05 -0.313522E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.249596E-03 -0.173626E-03 -0.246834E-01 + atom # 146 + Hellmann-Feynman : 0.649539E-01 -0.374358E-01 0.562669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103770E-04 0.601026E-05 0.101889E-03 + Hartree pot. SCF incomplete : 0.168696E-05 -0.407855E-06 0.333847E-06 + Pulay + GGA : -0.652866E-01 0.376289E-01 -0.564151E+00 + Van der Waals : 0.220637E-04 -0.645638E-05 -0.456526E-03 + ---------------------------------------------------------------- + Total forces( 146) : -0.319311E-03 0.192258E-03 -0.183636E-02 + atom # 147 + Hellmann-Feynman : 0.527833E-02 0.847085E-02 0.456828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617991E-05 0.508029E-05 0.214344E-03 + Hartree pot. SCF incomplete : -0.388047E-06 0.383819E-06 0.105954E-05 + Pulay + GGA : -0.518859E-02 -0.846610E-02 -0.458085E+00 + Van der Waals : -0.456208E-05 -0.827076E-05 -0.219662E-03 + ---------------------------------------------------------------- + Total forces( 147) : 0.909696E-04 0.194245E-05 -0.126093E-02 + atom # 148 + Hellmann-Feynman : -0.109353E+00 0.631845E-01 -0.433821E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.481665E-05 -0.279455E-05 -0.958581E-04 + Hartree pot. SCF incomplete : -0.567291E-06 -0.734099E-06 0.156883E-05 + Pulay + GGA : 0.109115E+00 -0.630450E-01 0.431956E+00 + Van der Waals : 0.132595E-03 -0.733903E-04 0.388319E-03 + ---------------------------------------------------------------- + Total forces( 148) : -0.100715E-03 0.625842E-04 -0.157121E-02 + atom # 149 + Hellmann-Feynman : -0.100465E+00 0.580102E-01 0.710064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.401557E-04 0.232094E-04 0.303335E-03 + Hartree pot. SCF incomplete : -0.598163E-06 -0.265537E-06 -0.652898E-06 + Pulay + GGA : 0.998330E-01 -0.576527E-01 -0.711991E+00 + Van der Waals : 0.139330E-03 -0.588374E-04 0.298081E-03 + ---------------------------------------------------------------- + Total forces( 149) : -0.533509E-03 0.321586E-03 -0.132646E-02 + atom # 150 + Hellmann-Feynman : 0.904524E-02 -0.908730E-01 -0.525817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118014E-04 -0.339460E-05 -0.245649E-03 + Hartree pot. SCF incomplete : 0.301689E-05 0.340470E-05 0.148964E-05 + Pulay + GGA : -0.924948E-02 0.910458E-01 0.523854E+00 + Van der Waals : 0.164727E-04 0.145058E-03 0.263138E-03 + ---------------------------------------------------------------- + Total forces( 150) : -0.172953E-03 0.317831E-03 -0.194427E-02 + atom # 151 + Hellmann-Feynman : -0.160141E+00 0.925797E-01 0.167732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166798E-04 0.939825E-05 -0.151275E-03 + Hartree pot. SCF incomplete : 0.605906E-06 0.782769E-06 0.103637E-05 + Pulay + GGA : 0.159734E+00 -0.923546E-01 -0.168459E+00 + Van der Waals : 0.138213E-03 -0.614739E-04 -0.432060E-05 + ---------------------------------------------------------------- + Total forces( 151) : -0.284103E-03 0.173834E-03 -0.881689E-03 + atom # 152 + Hellmann-Feynman : -0.333122E-01 0.190429E-01 -0.141485E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274718E-04 0.216607E-04 0.667556E-02 + Hartree pot. SCF incomplete : -0.608029E-06 0.608831E-06 -0.158152E-05 + Pulay + GGA : 0.336947E-01 -0.192761E-01 0.142286E+02 + Van der Waals : 0.359139E-03 -0.206727E-03 -0.883260E-01 + ---------------------------------------------------------------- + Total forces( 152) : 0.768587E-03 -0.417575E-03 -0.150446E-02 + atom # 153 + Hellmann-Feynman : -0.635484E-01 0.823358E-01 0.243507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.515102E-04 0.787008E-04 0.205558E-02 + Hartree pot. SCF incomplete : -0.426393E-06 0.279400E-06 0.201561E-05 + Pulay + GGA : 0.634885E-01 -0.822126E-01 -0.250034E+00 + Van der Waals : 0.975730E-04 -0.353713E-04 0.281962E-02 + ---------------------------------------------------------------- + Total forces( 153) : -0.143074E-04 0.166817E-03 -0.164933E-02 + atom # 154 + Hellmann-Feynman : -0.522287E-01 0.300191E-01 -0.187045E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405444E-05 0.143593E-04 -0.640782E-02 + Hartree pot. SCF incomplete : 0.536072E-06 0.645635E-07 0.150688E-05 + Pulay + GGA : 0.521206E-01 -0.299475E-01 0.193264E+01 + Van der Waals : 0.115959E-03 -0.697442E-04 -0.580246E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.124956E-04 0.162954E-04 -0.224212E-02 + atom # 155 + Hellmann-Feynman : 0.149617E+00 0.352602E-01 0.198028E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287206E-03 -0.722323E-04 0.488250E-02 + Hartree pot. SCF incomplete : 0.239231E-06 -0.799889E-07 -0.206148E-05 + Pulay + GGA : -0.143084E+00 -0.340920E-01 -0.198934E+01 + Van der Waals : 0.288169E-04 -0.150611E-04 0.585263E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.627474E-02 0.108090E-02 0.543460E-01 + atom # 156 + Hellmann-Feynman : 0.133150E+00 -0.498172E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641022E-03 0.272728E-03 -0.197306E-02 + Hartree pot. SCF incomplete : -0.113152E-06 -0.529535E-06 -0.272518E-05 + Pulay + GGA : -0.127736E+00 0.486879E-01 -0.144443E+02 + Van der Waals : 0.251067E-04 -0.727721E-05 0.884763E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.479762E-02 -0.864439E-03 0.212517E-01 + atom # 157 + Hellmann-Feynman : 0.133078E-01 0.735855E-01 -0.712712E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114088E-04 -0.234293E-04 -0.711013E-05 + Hartree pot. SCF incomplete : 0.250923E-06 0.276722E-06 -0.145971E-07 + Pulay + GGA : -0.133537E-01 -0.734707E-01 0.705619E-01 + Van der Waals : -0.107288E-04 -0.401304E-04 0.774522E-04 + ---------------------------------------------------------------- + Total forces( 157) : -0.449893E-04 0.515087E-04 -0.639029E-03 + atom # 158 + Hellmann-Feynman : 0.119739E+00 -0.691981E-01 -0.210838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127653E-05 -0.737052E-06 -0.147646E-02 + Hartree pot. SCF incomplete : -0.589940E-06 0.556973E-07 0.132803E-05 + Pulay + GGA : -0.116059E+00 0.670304E-01 0.179606E+00 + Van der Waals : 0.819601E-05 -0.540986E-05 -0.340132E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.368815E-02 -0.217378E-02 -0.361089E-01 + atom # 159 + Hellmann-Feynman : 0.682624E-01 -0.306929E-01 -0.691620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223105E-05 0.126221E-05 -0.190267E-03 + Hartree pot. SCF incomplete : 0.437917E-06 0.224602E-06 -0.883002E-06 + Pulay + GGA : -0.672762E-01 0.288719E-01 0.665579E+00 + Van der Waals : 0.288710E-05 0.968890E-06 -0.326158E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.987260E-03 -0.181861E-02 -0.265586E-01 + atom # 160 + Hellmann-Feynman : -0.294587E-01 0.887999E-01 0.495041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.571830E-05 -0.303928E-05 0.114334E-03 + Hartree pot. SCF incomplete : 0.420899E-06 0.180706E-05 0.277746E-06 + Pulay + GGA : 0.291316E-01 -0.886453E-01 -0.496439E+00 + Van der Waals : 0.294284E-05 -0.829850E-04 -0.384059E-03 + ---------------------------------------------------------------- + Total forces( 160) : -0.329522E-03 0.703731E-04 -0.166749E-02 + atom # 161 + Hellmann-Feynman : -0.367924E-02 0.209320E-02 0.448789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308805E-05 0.228041E-05 0.207133E-03 + Hartree pot. SCF incomplete : 0.124394E-05 0.808800E-06 0.290066E-05 + Pulay + GGA : 0.361555E-02 -0.205717E-02 -0.450062E+00 + Van der Waals : -0.208932E-04 0.137500E-04 -0.252585E-03 + ---------------------------------------------------------------- + Total forces( 161) : -0.864325E-04 0.528598E-04 -0.131598E-02 + atom # 162 + Hellmann-Feynman : 0.581503E-01 0.246640E-01 -0.457002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366119E-05 0.367618E-05 -0.109948E-03 + Hartree pot. SCF incomplete : 0.135675E-05 0.833408E-06 0.405054E-05 + Pulay + GGA : -0.582197E-01 -0.246042E-01 0.454705E+00 + Van der Waals : -0.456951E-04 -0.480108E-04 0.381272E-03 + ---------------------------------------------------------------- + Total forces( 162) : -0.117404E-03 0.163082E-04 -0.202162E-02 + atom # 163 + Hellmann-Feynman : -0.337089E-01 -0.898050E-01 0.796477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225006E-04 0.123725E-04 0.335262E-03 + Hartree pot. SCF incomplete : -0.716575E-06 -0.312188E-06 -0.368803E-06 + Pulay + GGA : 0.332324E-01 0.901747E-01 -0.797436E+00 + Van der Waals : -0.167515E-03 0.925957E-04 0.544438E-03 + ---------------------------------------------------------------- + Total forces( 163) : -0.667170E-03 0.474404E-03 -0.799207E-04 + atom # 164 + Hellmann-Feynman : 0.161704E-01 -0.931955E-02 -0.487788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148599E-04 0.853976E-05 -0.233605E-03 + Hartree pot. SCF incomplete : 0.687251E-06 0.270918E-06 0.990748E-06 + Pulay + GGA : -0.169365E-01 0.974264E-02 0.486355E+00 + Van der Waals : -0.178366E-04 0.318277E-04 0.286194E-03 + ---------------------------------------------------------------- + Total forces( 164) : -0.798133E-03 0.463731E-03 -0.137938E-02 + atom # 165 + Hellmann-Feynman : 0.911454E-01 0.648587E-01 0.128115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128443E-04 0.165842E-04 -0.140469E-03 + Hartree pot. SCF incomplete : -0.623873E-05 -0.369701E-05 0.780654E-05 + Pulay + GGA : -0.918626E-01 -0.643752E-01 -0.129619E+00 + Van der Waals : -0.158871E-03 -0.756088E-04 0.239679E-03 + ---------------------------------------------------------------- + Total forces( 165) : -0.869459E-03 0.420759E-03 -0.139651E-02 + atom # 166 + Hellmann-Feynman : -0.443871E+00 0.198578E-01 -0.145445E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150301E-02 -0.136731E-02 0.469378E-02 + Hartree pot. SCF incomplete : -0.212350E-06 0.421398E-06 -0.860814E-06 + Pulay + GGA : 0.455618E+00 -0.195578E-01 0.146212E+02 + Van der Waals : -0.705740E-02 0.102596E-02 -0.830061E-01 + ---------------------------------------------------------------- + Total forces( 166) : 0.318577E-02 -0.409292E-04 -0.161437E-02 + atom # 167 + Hellmann-Feynman : -0.969134E-01 0.558399E-01 0.355317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.955022E-04 0.551426E-04 0.204139E-02 + Hartree pot. SCF incomplete : 0.104000E-05 0.421732E-06 -0.397302E-06 + Pulay + GGA : 0.979296E-01 -0.564181E-01 -0.361927E+00 + Van der Waals : 0.223627E-03 -0.108040E-03 0.241888E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.114537E-02 -0.630668E-03 -0.215008E-02 + atom # 168 + Hellmann-Feynman : -0.951214E-01 0.233457E-01 -0.211328E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381600E-03 -0.126864E-02 -0.694642E-02 + Hartree pot. SCF incomplete : 0.449650E-06 0.398618E-06 0.155511E-05 + Pulay + GGA : 0.959087E-01 -0.219157E-01 0.217609E+01 + Van der Waals : 0.676224E-04 -0.148008E-03 -0.579532E-01 + ---------------------------------------------------------------- + Total forces( 168) : 0.123704E-02 0.137388E-04 -0.209116E-02 + atom # 169 + Hellmann-Feynman : 0.832554E-01 -0.250731E-01 0.190822E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287410E-03 -0.267208E-03 0.523566E-02 + Hartree pot. SCF incomplete : -0.787175E-08 0.127780E-06 -0.137565E-05 + Pulay + GGA : -0.794115E-01 0.249328E-01 -0.191852E+01 + Van der Waals : 0.312961E-04 -0.113484E-04 0.585732E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.358777E-02 -0.418751E-03 0.535131E-01 + atom # 170 + Hellmann-Feynman : 0.163135E+00 0.620640E-02 0.142296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351188E-03 -0.738241E-04 -0.269597E-02 + Hartree pot. SCF incomplete : 0.331559E-06 -0.813770E-07 -0.119135E-05 + Pulay + GGA : -0.157707E+00 -0.541255E-02 -0.143005E+02 + Van der Waals : -0.525488E-05 0.158691E-04 0.884561E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.507223E-02 0.735813E-03 0.148172E-01 + atom # 171 + Hellmann-Feynman : 0.332341E-02 -0.670668E-01 -0.168154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594506E-06 0.145137E-04 -0.314779E-05 + Hartree pot. SCF incomplete : 0.154536E-06 0.258258E-06 -0.246391E-06 + Pulay + GGA : -0.331955E-02 0.669943E-01 0.167175E+00 + Van der Waals : -0.259609E-04 -0.219992E-04 0.156389E-03 + ---------------------------------------------------------------- + Total forces( 171) : -0.225438E-04 -0.796862E-04 -0.825214E-03 + atom # 172 + Hellmann-Feynman : 0.571105E-01 0.288708E-02 -0.207442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259446E-04 0.175409E-04 -0.145729E-02 + Hartree pot. SCF incomplete : -0.442025E-06 0.969521E-07 0.134560E-05 + Pulay + GGA : -0.553193E-01 -0.216302E-02 0.177733E+00 + Van der Waals : 0.680239E-05 -0.521471E-05 -0.341126E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.182347E-02 0.736491E-03 -0.345765E-01 + atom # 173 + Hellmann-Feynman : 0.387410E-03 -0.300389E-01 -0.659779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.365954E-05 -0.362958E-05 -0.208809E-03 + Hartree pot. SCF incomplete : 0.158771E-06 0.111369E-06 -0.531280E-06 + Pulay + GGA : -0.367002E-03 0.291234E-01 0.638389E+00 + Van der Waals : -0.728157E-06 -0.254275E-04 -0.329002E-03 + ---------------------------------------------------------------- + Total forces( 173) : 0.234983E-04 -0.944528E-03 -0.219288E-01 + atom # 174 + Hellmann-Feynman : 0.586226E-02 -0.551860E-01 0.427017E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.595908E-05 0.717250E-05 0.113962E-03 + Hartree pot. SCF incomplete : -0.592814E-05 0.208123E-05 -0.572375E-05 + Pulay + GGA : -0.603652E-02 0.550938E-01 -0.429297E+00 + Van der Waals : -0.781784E-04 -0.279859E-04 -0.361174E-03 + ---------------------------------------------------------------- + Total forces( 174) : -0.264322E-03 -0.110878E-03 -0.253334E-02 + atom # 175 + Hellmann-Feynman : -0.134655E-01 -0.582372E-02 0.444920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140172E-04 0.102976E-04 0.176460E-03 + Hartree pot. SCF incomplete : 0.967296E-06 -0.182656E-06 0.401314E-06 + Pulay + GGA : 0.134327E-01 0.598739E-02 -0.446253E+00 + Van der Waals : -0.115281E-04 -0.775629E-04 -0.133514E-03 + ---------------------------------------------------------------- + Total forces( 175) : -0.573931E-04 0.962281E-04 -0.129024E-02 + atom # 176 + Hellmann-Feynman : -0.621450E-01 -0.325923E-01 -0.414994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.293356E-05 -0.206098E-05 -0.116930E-03 + Hartree pot. SCF incomplete : -0.378853E-06 0.100144E-05 0.293636E-05 + Pulay + GGA : 0.620115E-01 0.324946E-01 0.412741E+00 + Van der Waals : 0.142445E-04 -0.299519E-04 0.377022E-03 + ---------------------------------------------------------------- + Total forces( 176) : -0.122569E-03 -0.128758E-03 -0.198976E-02 + atom # 177 + Hellmann-Feynman : -0.747475E-01 -0.123742E-01 0.768266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129322E-04 -0.131709E-04 0.240779E-03 + Hartree pot. SCF incomplete : 0.197781E-05 -0.110683E-05 -0.579454E-05 + Pulay + GGA : 0.749957E-01 0.125173E-01 -0.771143E+00 + Van der Waals : -0.425889E-04 -0.502080E-04 0.253516E-03 + ---------------------------------------------------------------- + Total forces( 177) : 0.220535E-03 0.786505E-04 -0.238829E-02 + atom # 178 + Hellmann-Feynman : 0.553017E-01 -0.178978E-01 -0.482696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.847697E-05 0.197340E-05 -0.220791E-03 + Hartree pot. SCF incomplete : 0.145631E-04 0.847000E-06 0.212888E-05 + Pulay + GGA : -0.555586E-01 0.181314E-01 0.480421E+00 + Van der Waals : -0.136932E-03 -0.108841E-03 0.251751E-03 + ---------------------------------------------------------------- + Total forces( 178) : -0.387717E-03 0.127582E-03 -0.224202E-02 + atom # 179 + Hellmann-Feynman : -0.286082E-01 -0.180446E-01 0.193554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.524719E-05 -0.187694E-04 -0.170340E-03 + Hartree pot. SCF incomplete : 0.696940E-05 -0.345116E-05 -0.100406E-04 + Pulay + GGA : 0.285285E-01 0.179773E-01 -0.196254E+00 + Van der Waals : 0.117865E-04 -0.562847E-04 -0.497294E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.557312E-04 -0.145727E-03 -0.293081E-02 + atom # 180 + Hellmann-Feynman : -0.118307E+00 -0.547766E-01 -0.142425E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356498E-04 -0.150185E-02 0.908369E-02 + Hartree pot. SCF incomplete : -0.710118E-06 0.158672E-06 -0.204571E-05 + Pulay + GGA : 0.119828E+00 0.573501E-01 0.143192E+02 + Van der Waals : -0.567987E-03 -0.209418E-03 -0.877635E-01 + ---------------------------------------------------------------- + Total forces( 180) : 0.916677E-03 0.862337E-03 -0.198716E-02 + atom # 181 + Hellmann-Feynman : -0.204215E+00 0.909855E-02 0.270532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417812E-05 0.251699E-04 0.185397E-02 + Hartree pot. SCF incomplete : 0.140759E-05 -0.764166E-06 0.159177E-05 + Pulay + GGA : 0.203947E+00 -0.862800E-02 -0.276219E+00 + Van der Waals : 0.236244E-03 -0.840056E-04 0.247876E-02 + ---------------------------------------------------------------- + Total forces( 181) : -0.345485E-04 0.410945E-03 -0.135309E-02 + atom # 182 + Hellmann-Feynman : 0.148232E-01 -0.140440E-01 -0.189936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.861958E-04 -0.820888E-03 -0.656723E-02 + Hartree pot. SCF incomplete : 0.251150E-06 0.262227E-06 0.151262E-05 + Pulay + GGA : -0.143262E-01 0.149681E-01 0.196073E+01 + Van der Waals : 0.101771E-03 -0.725680E-04 -0.582677E-01 + ---------------------------------------------------------------- + Total forces( 182) : 0.512830E-03 0.308965E-04 -0.346477E-02 + atom # 183 + Hellmann-Feynman : 0.198039E-01 0.848553E-01 0.190824E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359002E-03 -0.143470E-03 0.523543E-02 + Hartree pot. SCF incomplete : 0.118105E-06 -0.746573E-07 -0.137860E-05 + Pulay + GGA : -0.180011E-01 -0.814586E-01 -0.191853E+01 + Van der Waals : 0.459712E-04 -0.368040E-04 0.585746E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.148993E-02 0.321630E-02 0.535135E-01 + atom # 184 + Hellmann-Feynman : 0.857812E-01 0.496211E-01 0.144599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431274E-03 -0.289617E-03 -0.226421E-02 + Hartree pot. SCF incomplete : 0.252728E-06 0.146539E-06 -0.166449E-05 + Pulay + GGA : -0.817143E-01 -0.472708E-01 -0.145206E+02 + Van der Waals : 0.418880E-05 0.440738E-04 0.884631E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.364013E-02 0.210481E-02 0.255187E-01 + atom # 185 + Hellmann-Feynman : -0.564397E-01 0.363950E-01 -0.168220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118941E-04 -0.697687E-05 -0.313127E-05 + Hartree pot. SCF incomplete : 0.281633E-06 0.890078E-08 -0.270544E-06 + Pulay + GGA : 0.563768E-01 -0.363530E-01 0.167242E+00 + Van der Waals : -0.316919E-04 -0.117266E-04 0.155922E-03 + ---------------------------------------------------------------- + Total forces( 185) : -0.823880E-04 0.232817E-04 -0.825249E-03 + atom # 186 + Hellmann-Feynman : 0.121718E-01 0.698770E-02 -0.160727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279688E-04 0.160649E-04 -0.145993E-02 + Hartree pot. SCF incomplete : -0.235805E-06 -0.130465E-06 0.710116E-06 + Pulay + GGA : -0.116493E-01 -0.672957E-02 0.133820E+00 + Van der Waals : 0.439974E-05 0.229623E-05 -0.340702E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.554693E-03 0.276362E-03 -0.317728E-01 + atom # 187 + Hellmann-Feynman : -0.292966E-01 -0.169594E-01 -0.663539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839624E-05 -0.460030E-05 -0.215236E-03 + Hartree pot. SCF incomplete : 0.298025E-06 0.181455E-06 -0.283705E-06 + Pulay + GGA : 0.288299E-01 0.166581E-01 0.638759E+00 + Van der Waals : 0.112680E-04 0.608296E-05 -0.330523E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.463511E-03 -0.299672E-03 -0.253262E-01 + atom # 188 + Hellmann-Feynman : -0.448544E-01 0.326942E-01 0.427013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369202E-05 -0.971824E-05 0.114241E-03 + Hartree pot. SCF incomplete : -0.122586E-05 -0.618069E-05 -0.574634E-05 + Pulay + GGA : 0.446792E-01 -0.327818E-01 -0.429291E+00 + Van der Waals : -0.645885E-04 -0.554864E-04 -0.363379E-03 + ---------------------------------------------------------------- + Total forces( 188) : -0.237349E-03 -0.159025E-03 -0.253292E-02 + atom # 189 + Hellmann-Feynman : -0.309191E-01 -0.178868E-01 0.505293E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123694E-04 -0.722790E-05 0.198830E-03 + Hartree pot. SCF incomplete : 0.100106E-05 0.575840E-06 0.238666E-05 + Pulay + GGA : 0.309478E-01 0.179075E-01 -0.506665E+00 + Van der Waals : -0.633154E-04 -0.367402E-04 -0.235407E-03 + ---------------------------------------------------------------- + Total forces( 189) : -0.459877E-04 -0.226588E-04 -0.140606E-02 + atom # 190 + Hellmann-Feynman : 0.861586E-02 0.491952E-02 -0.390673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152246E-04 -0.943300E-05 -0.107027E-03 + Hartree pot. SCF incomplete : 0.140324E-06 0.755207E-07 -0.119370E-05 + Pulay + GGA : -0.866052E-02 -0.493917E-02 0.388175E+00 + Van der Waals : -0.744757E-04 -0.437635E-04 0.338715E-03 + ---------------------------------------------------------------- + Total forces( 190) : -0.134224E-03 -0.727710E-04 -0.226832E-02 + atom # 191 + Hellmann-Feynman : -0.481224E-01 -0.585481E-01 0.768281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.578939E-05 0.182473E-04 0.241500E-03 + Hartree pot. SCF incomplete : 0.441316E-07 0.223667E-05 -0.577136E-05 + Pulay + GGA : 0.483551E-01 0.587037E-01 -0.771165E+00 + Van der Waals : -0.564235E-04 -0.509512E-05 0.254193E-03 + ---------------------------------------------------------------- + Total forces( 191) : 0.170453E-03 0.170919E-03 -0.239357E-02 + atom # 192 + Hellmann-Feynman : 0.125369E-01 0.719984E-02 -0.498812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137616E-04 0.643579E-05 -0.218763E-03 + Hartree pot. SCF incomplete : 0.400602E-06 0.140331E-06 0.106670E-05 + Pulay + GGA : -0.127182E-01 -0.728281E-02 0.496330E+00 + Van der Waals : -0.151239E-03 -0.915359E-04 0.290631E-03 + ---------------------------------------------------------------- + Total forces( 192) : -0.318431E-03 -0.167929E-03 -0.240979E-02 + atom # 193 + Hellmann-Feynman : -0.355982E-01 -0.205373E-01 0.112375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485924E-05 -0.370795E-05 -0.206613E-03 + Hartree pot. SCF incomplete : 0.896309E-06 0.464287E-06 0.160637E-05 + Pulay + GGA : 0.355259E-01 0.205099E-01 -0.115367E+00 + Van der Waals : 0.193570E-04 0.121106E-04 0.656783E-04 + ---------------------------------------------------------------- + Total forces( 193) : -0.568980E-04 -0.185178E-04 -0.313122E-02 + atom # 194 + Hellmann-Feynman : -0.106628E+00 -0.752816E-01 -0.142422E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135474E-02 0.781483E-03 0.908094E-02 + Hartree pot. SCF incomplete : -0.204648E-06 -0.689817E-06 -0.203929E-05 + Pulay + GGA : 0.109603E+00 0.754048E-01 0.143189E+02 + Van der Waals : -0.440158E-03 -0.499924E-03 -0.877235E-01 + ---------------------------------------------------------------- + Total forces( 194) : 0.118001E-02 0.404009E-03 -0.198097E-02 + atom # 195 + Hellmann-Feynman : -0.157219E+00 -0.909122E-01 0.218613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231981E-03 0.134470E-03 0.174546E-02 + Hartree pot. SCF incomplete : 0.152016E-05 0.884724E-06 -0.169680E-05 + Pulay + GGA : 0.157578E+00 0.911166E-01 -0.224143E+00 + Van der Waals : 0.634741E-04 0.397116E-04 0.258400E-02 + ---------------------------------------------------------------- + Total forces( 195) : 0.656865E-03 0.379412E-03 -0.120208E-02 + atom # 196 + Hellmann-Feynman : -0.398555E-01 -0.233959E-01 -0.184372E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110250E-02 -0.614443E-03 -0.742181E-02 + Hartree pot. SCF incomplete : -0.356252E-07 -0.316825E-07 0.306422E-05 + Pulay + GGA : 0.413116E-01 0.241917E-01 0.190646E+01 + Van der Waals : 0.149961E-03 0.130461E-03 -0.583562E-01 + ---------------------------------------------------------------- + Total forces( 196) : 0.503519E-03 0.311776E-03 -0.304185E-02 + atom # 197 + Hellmann-Feynman : -0.597303E-02 0.196188E-01 0.192338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214493E-03 -0.468308E-04 0.532574E-02 + Hartree pot. SCF incomplete : -0.874291E-08 -0.924666E-07 -0.102934E-05 + Pulay + GGA : 0.621736E-02 -0.194033E-01 -0.193182E+01 + Van der Waals : 0.441107E-04 -0.355150E-04 0.586057E-01 + ---------------------------------------------------------------- + Total forces( 197) : 0.739465E-04 0.133025E-03 0.554891E-01 + atom # 198 + Hellmann-Feynman : 0.868548E-01 0.138368E+00 0.142294E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204049E-03 -0.328771E-03 -0.269612E-02 + Hartree pot. SCF incomplete : 0.739110E-07 0.334901E-06 -0.120322E-05 + Pulay + GGA : -0.834554E-01 -0.134060E+00 -0.143003E+02 + Van der Waals : -0.265957E-04 0.513817E-04 0.884540E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.316885E-02 0.403018E-02 0.148074E-01 + atom # 199 + Hellmann-Feynman : -0.654820E-01 -0.199130E-01 -0.114554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103858E-04 0.770342E-05 0.139009E-04 + Hartree pot. SCF incomplete : 0.117024E-06 -0.227406E-07 0.313577E-06 + Pulay + GGA : 0.654084E-01 0.198446E-01 0.113905E+00 + Van der Waals : 0.351250E-04 0.209819E-04 0.562503E-04 + ---------------------------------------------------------------- + Total forces( 199) : -0.487106E-04 -0.396873E-04 -0.578475E-03 + atom # 200 + Hellmann-Feynman : 0.310218E-01 0.480863E-01 -0.207349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281594E-04 0.135578E-04 -0.145728E-02 + Hartree pot. SCF incomplete : -0.151971E-06 -0.442411E-06 0.134724E-05 + Pulay + GGA : -0.294644E-01 -0.469589E-01 0.177642E+00 + Van der Waals : -0.965668E-06 0.843498E-05 -0.341092E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.158442E-02 0.114894E-02 -0.345740E-01 + atom # 201 + Hellmann-Feynman : -0.257809E-01 0.153137E-01 -0.659743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135138E-05 0.532871E-05 -0.208606E-03 + Hartree pot. SCF incomplete : 0.152530E-06 0.770402E-07 -0.534610E-06 + Pulay + GGA : 0.250245E-01 -0.148852E-01 0.638352E+00 + Van der Waals : -0.229271E-04 0.128287E-04 -0.329638E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.780516E-03 0.446710E-03 -0.219294E-01 + atom # 202 + Hellmann-Feynman : -0.334752E-01 0.146074E-01 0.531300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285464E-05 0.189225E-04 0.858049E-04 + Hartree pot. SCF incomplete : 0.756447E-05 0.428596E-05 0.124570E-04 + Pulay + GGA : 0.332831E-01 -0.147270E-01 -0.533210E+00 + Van der Waals : -0.969692E-04 -0.825534E-05 -0.421995E-03 + ---------------------------------------------------------------- + Total forces( 202) : -0.278677E-03 -0.104675E-03 -0.223309E-02 + atom # 203 + Hellmann-Feynman : -0.117852E-01 -0.873113E-02 0.444915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163869E-05 -0.168551E-04 0.176277E-03 + Hartree pot. SCF incomplete : 0.324743E-06 0.934210E-06 0.380522E-06 + Pulay + GGA : 0.119086E-01 0.862665E-02 -0.446249E+00 + Van der Waals : -0.735226E-04 0.277919E-04 -0.133394E-03 + ---------------------------------------------------------------- + Total forces( 203) : 0.518083E-04 -0.926055E-04 -0.129136E-02 + atom # 204 + Hellmann-Feynman : -0.592854E-01 -0.374485E-01 -0.414949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287209E-05 -0.218830E-05 -0.116660E-03 + Hartree pot. SCF incomplete : 0.737209E-06 -0.775737E-06 0.288847E-05 + Pulay + GGA : 0.591298E-01 0.373946E-01 0.412696E+00 + Van der Waals : -0.195135E-04 0.239720E-04 0.376850E-03 + ---------------------------------------------------------------- + Total forces( 204) : -0.177207E-03 -0.328940E-04 -0.198996E-02 + atom # 205 + Hellmann-Feynman : -0.700687E-01 -0.109771E+00 0.608230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594787E-05 -0.947936E-05 0.265846E-03 + Hartree pot. SCF incomplete : 0.516603E-06 0.300740E-06 -0.322090E-05 + Pulay + GGA : 0.696137E-01 0.109279E+00 -0.610932E+00 + Van der Waals : 0.449402E-04 0.126721E-03 0.276850E-03 + ---------------------------------------------------------------- + Total forces( 205) : -0.415558E-03 -0.373789E-03 -0.216236E-02 + atom # 206 + Hellmann-Feynman : 0.121018E-01 0.567994E-01 -0.482734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128913E-05 -0.989098E-05 -0.220380E-03 + Hartree pot. SCF incomplete : 0.814292E-05 0.121385E-04 0.215347E-05 + Pulay + GGA : -0.120412E-01 -0.571119E-01 0.480473E+00 + Van der Waals : -0.165255E-03 -0.685419E-04 0.246281E-03 + ---------------------------------------------------------------- + Total forces( 206) : -0.978799E-04 -0.378778E-03 -0.223235E-02 + atom # 207 + Hellmann-Feynman : -0.300357E-01 -0.156127E-01 0.193562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134623E-04 0.122309E-04 -0.169308E-03 + Hartree pot. SCF incomplete : 0.587543E-06 0.764460E-05 -0.101412E-04 + Pulay + GGA : 0.299047E-01 0.156151E-01 -0.196283E+00 + Van der Waals : -0.305998E-04 0.300758E-04 -0.385210E-04 + ---------------------------------------------------------------- + Total forces( 207) : -0.174550E-03 0.522656E-04 -0.293844E-02 + atom # 208 + Hellmann-Feynman : -0.187050E-01 -0.113082E+00 -0.142150E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113751E-03 0.759248E-04 0.637228E-02 + Hartree pot. SCF incomplete : 0.459040E-06 -0.157531E-06 -0.220888E-05 + Pulay + GGA : 0.193993E-01 0.113078E+00 0.142951E+02 + Van der Waals : 0.428840E-04 0.352027E-03 -0.884092E-01 + ---------------------------------------------------------------- + Total forces( 208) : 0.851382E-03 0.424334E-03 -0.192273E-02 + atom # 209 + Hellmann-Feynman : -0.942200E-01 -0.181399E+00 0.270318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.173935E-04 -0.158295E-04 0.185297E-02 + Hartree pot. SCF incomplete : 0.653464E-07 0.158743E-05 0.159404E-05 + Pulay + GGA : 0.944954E-01 0.180973E+00 -0.276010E+00 + Van der Waals : 0.441216E-04 0.242860E-03 0.247708E-02 + ---------------------------------------------------------------- + Total forces( 209) : 0.336933E-03 -0.197698E-03 -0.136014E-02 + atom # 210 + Hellmann-Feynman : -0.463050E-02 0.195516E-01 -0.189920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.772744E-03 0.357810E-03 -0.657278E-02 + Hartree pot. SCF incomplete : 0.341800E-06 0.103111E-06 0.150006E-05 + Pulay + GGA : 0.572406E-02 -0.196469E-01 0.196060E+01 + Van der Waals : -0.447354E-04 0.193615E-03 -0.582982E-01 + ---------------------------------------------------------------- + Total forces( 210) : 0.276426E-03 0.456278E-03 -0.346282E-02 + atom # 211 + Hellmann-Feynman : -0.226879E-01 0.132780E-01 0.193307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.557524E-05 -0.156359E-04 0.553530E-02 + Hartree pot. SCF incomplete : -0.276141E-06 0.158928E-06 -0.643631E-06 + Pulay + GGA : 0.217764E-01 -0.127540E-01 -0.193982E+01 + Van der Waals : 0.584406E-04 -0.327910E-04 0.586376E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.858881E-03 0.475761E-03 0.574301E-01 + atom # 212 + Hellmann-Feynman : -0.520485E-01 0.301567E-01 0.142794E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203864E-03 -0.158487E-03 -0.299044E-02 + Hartree pot. SCF incomplete : -0.478702E-07 -0.253085E-06 -0.721670E-06 + Pulay + GGA : 0.503183E-01 -0.291579E-01 -0.143468E+02 + Van der Waals : -0.598819E-04 0.344673E-04 0.884365E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.158627E-02 0.874495E-03 0.180614E-01 + atom # 213 + Hellmann-Feynman : 0.179144E+00 -0.103457E+00 -0.119999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263730E-04 -0.144390E-04 0.150038E-04 + Hartree pot. SCF incomplete : -0.249875E-06 0.302929E-06 -0.119431E-05 + Pulay + GGA : -0.178965E+00 0.103353E+00 0.119221E+00 + Van der Waals : -0.132133E-03 0.773709E-04 0.781415E-04 + ---------------------------------------------------------------- + Total forces( 213) : 0.733513E-04 -0.410801E-04 -0.685859E-03 + atom # 214 + Hellmann-Feynman : -0.469209E-01 0.578002E-01 -0.157208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433308E-05 0.622046E-05 -0.147193E-02 + Hartree pot. SCF incomplete : -0.215184E-06 -0.296412E-06 0.152502E-05 + Pulay + GGA : 0.446736E-01 -0.563574E-01 0.130821E+00 + Van der Waals : -0.167554E-06 -0.187771E-06 -0.341984E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.224332E-02 0.144853E-02 -0.312772E-01 + atom # 215 + Hellmann-Feynman : -0.155186E-01 0.894373E-02 -0.782316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503645E-05 -0.250636E-05 -0.171289E-03 + Hartree pot. SCF incomplete : 0.234269E-07 0.140570E-06 -0.189939E-06 + Pulay + GGA : 0.143400E-01 -0.829256E-02 0.755024E+00 + Van der Waals : 0.911023E-05 -0.591477E-05 -0.303713E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.116449E-02 0.642896E-03 -0.277668E-01 + atom # 216 + Hellmann-Feynman : 0.811961E-01 -0.468545E-01 0.517442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.852605E-05 -0.404361E-05 0.121332E-03 + Hartree pot. SCF incomplete : -0.579694E-05 0.199432E-05 -0.561166E-05 + Pulay + GGA : -0.810198E-01 0.467587E-01 -0.518982E+00 + Van der Waals : -0.100550E-03 0.579825E-04 -0.330922E-03 + ---------------------------------------------------------------- + Total forces( 216) : 0.784791E-04 -0.398712E-04 -0.175509E-02 + atom # 217 + Hellmann-Feynman : -0.988832E-02 0.358468E-03 0.456820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694647E-05 0.386801E-05 0.214472E-03 + Hartree pot. SCF incomplete : 0.105890E-05 -0.548649E-06 0.564237E-06 + Pulay + GGA : 0.983903E-02 -0.280380E-03 -0.458076E+00 + Van der Waals : 0.112634E-04 0.985417E-07 -0.220103E-03 + ---------------------------------------------------------------- + Total forces( 217) : -0.439161E-04 0.815062E-04 -0.126052E-02 + atom # 218 + Hellmann-Feynman : -0.101588E+00 0.586894E-01 -0.465954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881096E-05 -0.459680E-05 -0.104926E-03 + Hartree pot. SCF incomplete : -0.441141E-06 0.116969E-05 0.335960E-05 + Pulay + GGA : 0.101476E+00 -0.586207E-01 0.463629E+00 + Van der Waals : 0.159213E-04 -0.932615E-05 0.500232E-03 + ---------------------------------------------------------------- + Total forces( 218) : -0.878637E-04 0.559299E-04 -0.192690E-02 + atom # 219 + Hellmann-Feynman : 0.181089E-01 -0.105008E-01 0.669948E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207113E-04 -0.105386E-04 0.313692E-03 + Hartree pot. SCF incomplete : 0.198257E-05 -0.108859E-05 -0.573365E-05 + Pulay + GGA : -0.180435E-01 0.104815E-01 -0.671059E+00 + Van der Waals : -0.966713E-05 0.458827E-05 0.253361E-03 + ---------------------------------------------------------------- + Total forces( 219) : 0.784729E-04 -0.263565E-04 -0.549441E-03 + atom # 220 + Hellmann-Feynman : 0.742022E-01 0.533614E-01 -0.525771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.313314E-05 0.122221E-04 -0.244661E-03 + Hartree pot. SCF incomplete : 0.145105E-04 0.721247E-06 0.195611E-05 + Pulay + GGA : -0.742709E-01 -0.535910E-01 0.523805E+00 + Van der Waals : -0.131367E-03 -0.731041E-04 0.265362E-03 + ---------------------------------------------------------------- + Total forces( 220) : -0.188703E-03 -0.289740E-03 -0.194308E-02 + atom # 221 + Hellmann-Feynman : -0.318380E-01 0.184353E-01 0.156334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283816E-05 -0.294824E-05 -0.145902E-03 + Hartree pot. SCF incomplete : 0.683401E-05 -0.335005E-05 -0.103727E-04 + Pulay + GGA : 0.315793E-01 -0.182557E-01 -0.158274E+00 + Van der Waals : -0.315285E-04 0.332234E-05 -0.106371E-03 + ---------------------------------------------------------------- + Total forces( 221) : -0.280578E-03 0.176638E-03 -0.220273E-02 + atom # 222 + Hellmann-Feynman : 0.137704E-01 -0.815450E-02 -0.143643E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102713E-03 0.994574E-04 0.544469E-02 + Hartree pot. SCF incomplete : 0.147032E-06 0.321841E-06 -0.227620E-05 + Pulay + GGA : -0.136062E-01 0.803411E-02 0.144454E+02 + Van der Waals : -0.614389E-04 0.411096E-04 -0.886000E-01 + ---------------------------------------------------------------- + Total forces( 222) : 0.196203E-06 0.204971E-04 -0.205086E-02 + atom # 223 + Hellmann-Feynman : -0.395763E-01 -0.962552E-01 0.243396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.421206E-04 -0.822335E-04 0.205635E-02 + Hartree pot. SCF incomplete : 0.118257E-05 -0.489403E-06 0.234335E-05 + Pulay + GGA : 0.395094E-01 0.961873E-01 -0.249913E+00 + Van der Waals : -0.149589E-04 0.933882E-04 0.280628E-02 + ---------------------------------------------------------------- + Total forces( 223) : -0.122805E-03 -0.572750E-04 -0.165227E-02 + atom # 224 + Hellmann-Feynman : 0.390795E-01 -0.227050E-01 -0.176313E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502539E-03 0.301476E-03 -0.657790E-02 + Hartree pot. SCF incomplete : 0.460820E-06 0.286526E-06 0.119621E-05 + Pulay + GGA : -0.384910E-01 0.223777E-01 0.182508E+01 + Van der Waals : -0.240447E-03 0.145076E-03 -0.581960E-01 + ---------------------------------------------------------------- + Total forces( 224) : -0.154050E-03 0.119523E-03 -0.282707E-02 + atom # 225 + Hellmann-Feynman : 0.213323E-04 -0.260467E-01 0.193310E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421065E-08 -0.252107E-04 0.553553E-02 + Hartree pot. SCF incomplete : 0.258218E-08 -0.316940E-06 -0.633212E-06 + Pulay + GGA : -0.201890E-04 0.249905E-01 -0.193984E+01 + Van der Waals : 0.393040E-04 -0.348153E-06 0.586361E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.404541E-04 -0.108206E-02 0.574313E-01 + atom # 226 + Hellmann-Feynman : -0.200633E+00 -0.115790E+00 0.142010E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159603E-03 0.509947E-04 -0.345451E-02 + Hartree pot. SCF incomplete : -0.485975E-06 -0.281144E-06 -0.505103E-06 + Pulay + GGA : 0.194349E+00 0.112154E+00 -0.142705E+02 + Van der Waals : -0.645781E-04 0.969545E-05 0.884222E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.618935E-02 -0.357601E-02 0.154062E-01 + atom # 227 + Hellmann-Feynman : -0.264296E-04 0.206893E+00 -0.120010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265853E-08 0.310499E-04 0.152602E-04 + Hartree pot. SCF incomplete : 0.128145E-06 -0.387100E-06 -0.121453E-05 + Pulay + GGA : 0.260231E-04 -0.206685E+00 0.119232E+00 + Van der Waals : -0.335755E-06 -0.153355E-03 0.791249E-04 + ---------------------------------------------------------------- + Total forces( 227) : -0.611388E-06 0.850761E-04 -0.684320E-03 + atom # 228 + Hellmann-Feynman : 0.151525E-04 -0.121719E-04 -0.309362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343743E-09 0.319320E-07 -0.144310E-02 + Hartree pot. SCF incomplete : -0.397489E-06 -0.227861E-06 0.187487E-05 + Pulay + GGA : -0.139008E-04 -0.314578E-04 0.278636E+00 + Van der Waals : -0.182027E-06 0.128027E-06 -0.342797E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.671913E-06 -0.436976E-04 -0.355954E-01 + atom # 229 + Hellmann-Feynman : 0.313865E-01 0.180951E-01 -0.749404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275687E-05 -0.117321E-05 -0.196889E-03 + Hartree pot. SCF incomplete : -0.135968E-06 -0.101579E-06 -0.242096E-06 + Pulay + GGA : -0.316299E-01 -0.182665E-01 0.725232E+00 + Van der Waals : -0.869095E-06 -0.121979E-05 -0.313577E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.247202E-03 -0.173913E-03 -0.246820E-01 + atom # 230 + Hellmann-Feynman : 0.186644E-05 0.937298E-01 0.517515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893445E-08 0.918006E-05 0.120598E-03 + Hartree pot. SCF incomplete : -0.122953E-05 -0.597033E-05 -0.559501E-05 + Pulay + GGA : -0.187290E-05 -0.935231E-01 -0.519061E+00 + Van der Waals : -0.166402E-06 -0.110215E-03 -0.327714E-03 + ---------------------------------------------------------------- + Total forces( 230) : -0.141132E-05 0.997239E-04 -0.175788E-02 + atom # 231 + Hellmann-Feynman : -0.157255E-05 -0.191222E-05 0.493688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.694275E-08 0.623817E-06 0.233376E-03 + Hartree pot. SCF incomplete : 0.903677E-06 0.518679E-06 0.272909E-05 + Pulay + GGA : 0.705694E-06 0.209895E-05 -0.494792E+00 + Van der Waals : -0.933223E-07 0.136323E-05 -0.223216E-03 + ---------------------------------------------------------------- + Total forces( 231) : -0.634406E-07 0.269246E-05 -0.109099E-02 + atom # 232 + Hellmann-Feynman : 0.109349E+00 0.631721E-01 -0.433819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.481720E-05 -0.280800E-05 -0.958547E-04 + Hartree pot. SCF incomplete : 0.384904E-06 0.221925E-06 -0.398385E-06 + Pulay + GGA : -0.109112E+00 -0.630331E-01 0.431955E+00 + Van der Waals : -0.132432E-03 -0.736367E-04 0.388330E-03 + ---------------------------------------------------------------- + Total forces( 232) : 0.100155E-03 0.628304E-04 -0.157204E-02 + atom # 233 + Hellmann-Feynman : -0.118658E-04 0.209389E-01 0.670014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356973E-07 0.262248E-04 0.313515E-03 + Hartree pot. SCF incomplete : 0.565663E-07 0.222107E-05 -0.573653E-05 + Pulay + GGA : 0.127927E-04 -0.208701E-01 -0.671119E+00 + Van der Waals : -0.587906E-06 0.430596E-06 0.247866E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.359881E-06 0.976126E-04 -0.550174E-03 + atom # 234 + Hellmann-Feynman : -0.110216E-04 -0.111708E-04 -0.563180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123124E-07 -0.320181E-06 -0.235815E-03 + Hartree pot. SCF incomplete : 0.613288E-06 0.292273E-06 0.149400E-05 + Pulay + GGA : 0.865292E-05 0.150294E-04 0.561327E+00 + Van der Waals : 0.119584E-06 0.517520E-05 0.303433E-03 + ---------------------------------------------------------------- + Total forces( 234) : -0.164810E-05 0.900592E-05 -0.178364E-02 + atom # 235 + Hellmann-Feynman : 0.160141E+00 0.925627E-01 0.167684E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166527E-04 0.941715E-05 -0.151354E-03 + Hartree pot. SCF incomplete : 0.946790E-06 0.533093E-06 0.128779E-05 + Pulay + GGA : -0.159740E+00 -0.923396E-01 -0.168409E+00 + Van der Waals : -0.138914E-03 -0.624076E-04 -0.497761E-05 + ---------------------------------------------------------------- + Total forces( 235) : 0.279261E-03 0.170674E-03 -0.880202E-03 + atom # 236 + Hellmann-Feynman : -0.580606E-04 0.159285E-01 -0.143642E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661635E-06 -0.775906E-04 0.544784E-02 + Hartree pot. SCF incomplete : 0.377609E-06 -0.184329E-07 -0.227972E-05 + Pulay + GGA : 0.401697E-04 -0.157260E-01 0.144453E+02 + Van der Waals : 0.195494E-04 -0.101877E-03 -0.886168E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.137453E-05 0.229704E-04 -0.205502E-02 + atom # 237 + Hellmann-Feynman : 0.251614E-04 -0.422389E-04 0.213530E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220280E-06 0.183576E-05 0.194748E-02 + Hartree pot. SCF incomplete : 0.117800E-05 0.698391E-06 -0.114630E-05 + Pulay + GGA : -0.171934E-04 0.480733E-04 -0.219625E+00 + Van der Waals : -0.959055E-06 0.377985E-05 0.300563E-02 + ---------------------------------------------------------------- + Total forces( 237) : 0.796663E-05 0.121484E-04 -0.114260E-02 + atom # 238 + Hellmann-Feynman : 0.523685E-01 0.300233E-01 -0.187045E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272760E-05 0.143799E-04 -0.640791E-02 + Hartree pot. SCF incomplete : 0.342775E-06 0.188811E-06 0.226084E-05 + Pulay + GGA : -0.521697E-01 -0.299516E-01 0.193264E+01 + Van der Waals : -0.204389E-03 -0.710269E-04 -0.580347E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.799902E-05 0.152852E-04 -0.224745E-02 + atom # 239 + Hellmann-Feynman : 0.138549E-01 -0.147351E-01 0.192335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131594E-03 -0.190395E-03 0.532588E-02 + Hartree pot. SCF incomplete : -0.910228E-07 0.455981E-07 -0.102613E-05 + Pulay + GGA : -0.135421E-01 0.148347E-01 -0.193179E+01 + Van der Waals : 0.307106E-04 -0.130935E-04 0.586035E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.211820E-03 -0.103799E-03 0.554872E-01 + atom # 240 + Hellmann-Feynman : -0.246016E-05 -0.599762E-01 0.142793E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.889452E-08 0.194414E-03 -0.299026E-02 + Hartree pot. SCF incomplete : -0.246223E-06 0.779652E-07 -0.711194E-06 + Pulay + GGA : 0.238588E-05 0.579757E-01 -0.143467E+02 + Van der Waals : -0.388125E-04 -0.623292E-06 0.884387E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.391419E-04 -0.180666E-02 0.180606E-01 + atom # 241 + Hellmann-Feynman : -0.500114E-01 -0.467899E-01 -0.114544E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646930E-06 -0.120446E-04 0.134894E-04 + Hartree pot. SCF incomplete : 0.248478E-07 0.120011E-06 0.321856E-06 + Pulay + GGA : 0.499150E-01 0.467594E-01 0.113893E+00 + Van der Waals : 0.340208E-04 0.209465E-04 0.576565E-04 + ---------------------------------------------------------------- + Total forces( 241) : -0.616340E-04 -0.214798E-04 -0.579022E-03 + atom # 242 + Hellmann-Feynman : 0.265416E-01 -0.695459E-01 -0.157127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.757456E-05 0.620894E-06 -0.147201E-02 + Hartree pot. SCF incomplete : -0.352518E-06 -0.344205E-07 0.150421E-05 + Pulay + GGA : -0.263813E-01 0.668149E-01 0.130743E+00 + Van der Waals : -0.912784E-06 0.126777E-06 -0.342128E-02 + ---------------------------------------------------------------- + Total forces( 242) : 0.166662E-03 -0.273021E-02 -0.312758E-01 + atom # 243 + Hellmann-Feynman : 0.117932E-04 -0.178789E-01 -0.782300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661843E-08 0.639661E-05 -0.171504E-03 + Hartree pot. SCF incomplete : 0.126642E-06 -0.596684E-07 -0.207358E-06 + Pulay + GGA : -0.109200E-04 0.164909E-01 0.755013E+00 + Van der Waals : -0.115814E-06 0.114384E-04 -0.304090E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.877391E-06 -0.137022E-02 -0.277632E-01 + atom # 244 + Hellmann-Feynman : -0.414084E-02 -0.362982E-01 0.531312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175216E-04 -0.789185E-05 0.846538E-04 + Hartree pot. SCF incomplete : 0.747656E-05 0.440930E-05 0.124538E-04 + Pulay + GGA : 0.392814E-02 0.362062E-01 -0.533233E+00 + Van der Waals : -0.503895E-04 -0.801228E-04 -0.417237E-03 + ---------------------------------------------------------------- + Total forces( 244) : -0.238097E-03 -0.175640E-03 -0.224171E-02 + atom # 245 + Hellmann-Feynman : -0.472044E-02 -0.875378E-02 0.456830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.596700E-06 -0.706064E-05 0.214057E-03 + Hartree pot. SCF incomplete : 0.388233E-07 0.115982E-05 0.552681E-06 + Pulay + GGA : 0.476125E-02 0.867420E-02 -0.458086E+00 + Van der Waals : 0.527027E-05 0.962948E-05 -0.218142E-03 + ---------------------------------------------------------------- + Total forces( 245) : 0.455205E-04 -0.758523E-04 -0.125932E-02 + atom # 246 + Hellmann-Feynman : 0.712450E-05 -0.117339E+00 -0.465970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197505E-08 0.967640E-05 -0.105941E-03 + Hartree pot. SCF incomplete : 0.829035E-06 -0.941666E-06 0.333179E-05 + Pulay + GGA : -0.794526E-05 0.117213E+00 0.463644E+00 + Van der Waals : 0.234893E-06 0.198959E-04 0.503650E-03 + ---------------------------------------------------------------- + Total forces( 246) : 0.241189E-06 -0.977024E-04 -0.192517E-02 + atom # 247 + Hellmann-Feynman : -0.130169E+00 -0.574118E-02 0.608310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116270E-04 0.164741E-05 0.265400E-03 + Hartree pot. SCF incomplete : 0.469965E-06 0.347723E-06 -0.320284E-05 + Pulay + GGA : 0.129487E+00 0.563591E-02 -0.611000E+00 + Van der Waals : 0.133496E-03 -0.376095E-04 0.268482E-03 + ---------------------------------------------------------------- + Total forces( 247) : -0.559622E-03 -0.140878E-03 -0.215940E-02 + atom # 248 + Hellmann-Feynman : 0.832371E-01 0.376398E-01 -0.525808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.871028E-05 -0.933028E-05 -0.246184E-03 + Hartree pot. SCF incomplete : 0.800223E-05 0.120971E-04 0.198753E-05 + Pulay + GGA : -0.834877E-01 -0.375784E-01 0.523828E+00 + Van der Waals : -0.118515E-03 -0.680075E-04 0.273512E-03 + ---------------------------------------------------------------- + Total forces( 248) : -0.352402E-03 -0.388409E-05 -0.195060E-02 + atom # 249 + Hellmann-Feynman : 0.166335E-05 -0.367553E-01 0.156311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180939E-08 0.358220E-05 -0.146858E-03 + Hartree pot. SCF incomplete : 0.589379E-06 0.752607E-05 -0.105119E-04 + Pulay + GGA : -0.389672E-05 0.364562E-01 -0.158257E+00 + Van der Waals : -0.483755E-06 -0.245265E-04 -0.104273E-03 + ---------------------------------------------------------------- + Total forces( 249) : -0.212594E-05 -0.312455E-03 -0.220806E-02 + atom # 250 + Hellmann-Feynman : -0.107080E+00 0.403429E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.848314E-04 0.118924E-03 0.637168E-02 + Hartree pot. SCF incomplete : 0.109652E-06 0.485464E-06 -0.219577E-05 + Pulay + GGA : 0.107391E+00 -0.396976E-01 0.142949E+02 + Van der Waals : 0.369184E-03 -0.200106E-03 -0.884530E-01 + ---------------------------------------------------------------- + Total forces( 250) : 0.764796E-03 0.564531E-03 -0.192196E-02 + atom # 251 + Hellmann-Feynman : -0.103169E+00 0.138421E-01 0.243516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940320E-04 0.745707E-05 0.205559E-02 + Hartree pot. SCF incomplete : 0.179268E-06 0.125500E-05 0.236034E-05 + Pulay + GGA : 0.103044E+00 -0.138252E-01 -0.250022E+00 + Van der Waals : 0.752043E-04 -0.640856E-04 0.280950E-02 + ---------------------------------------------------------------- + Total forces( 251) : -0.143669E-03 -0.384560E-04 -0.163836E-02 + atom # 252 + Hellmann-Feynman : 0.649283E-04 0.449985E-01 -0.176326E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908446E-06 -0.562190E-03 -0.657606E-02 + Hartree pot. SCF incomplete : 0.480168E-06 0.244394E-06 0.118992E-05 + Pulay + GGA : -0.216990E-04 -0.443835E-01 0.182517E+01 + Van der Waals : -0.445307E-04 -0.217213E-03 -0.581642E-01 + ---------------------------------------------------------------- + Total forces( 252) : 0.872476E-07 -0.164169E-03 -0.282030E-02 + atom # 253 + Hellmann-Feynman : 0.182223E-05 -0.625807E-01 0.201022E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.854244E-08 -0.171199E-03 0.540001E-02 + Hartree pot. SCF incomplete : 0.165181E-07 0.643136E-07 -0.144298E-05 + Pulay + GGA : -0.252138E-05 0.601588E-01 -0.201566E+01 + Van der Waals : 0.401552E-04 -0.455568E-05 0.586189E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.394641E-04 -0.259765E-02 0.585737E-01 + atom # 254 + Hellmann-Feynman : -0.163106E+00 0.622597E-02 0.142296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351116E-03 -0.738501E-04 -0.269624E-02 + Hartree pot. SCF incomplete : -0.481653E-06 0.600828E-07 -0.890075E-06 + Pulay + GGA : 0.157679E+00 -0.543174E-02 -0.143005E+02 + Van der Waals : -0.694991E-04 0.169553E-04 0.884566E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.514627E-02 0.737403E-03 0.148177E-01 + atom # 255 + Hellmann-Feynman : -0.131330E-04 -0.619600E-01 -0.157600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284701E-08 -0.381272E-05 0.110028E-04 + Hartree pot. SCF incomplete : -0.956784E-07 0.468455E-06 0.521706E-07 + Pulay + GGA : 0.134501E-04 0.618060E-01 0.156693E+00 + Van der Waals : 0.116328E-07 0.106408E-04 0.121950E-03 + ---------------------------------------------------------------- + Total forces( 255) : 0.230218E-06 -0.146655E-03 -0.774523E-03 + atom # 256 + Hellmann-Feynman : -0.365133E-06 0.376746E-01 -0.191004E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522755E-08 0.243511E-06 -0.143924E-02 + Hartree pot. SCF incomplete : -0.129038E-06 0.180630E-06 0.111558E-05 + Pulay + GGA : 0.265830E-06 -0.350431E-01 0.163898E+00 + Van der Waals : 0.177084E-08 -0.497671E-05 -0.342614E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.221343E-06 0.262697E-02 -0.319705E-01 + atom # 257 + Hellmann-Feynman : -0.368747E-03 -0.300379E-01 -0.659796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366433E-05 -0.363133E-05 -0.208825E-03 + Hartree pot. SCF incomplete : -0.202596E-06 -0.929388E-07 -0.400865E-06 + Pulay + GGA : 0.348171E-03 0.291219E-01 0.638406E+00 + Van der Waals : 0.520865E-06 -0.254227E-04 -0.328977E-03 + ---------------------------------------------------------------- + Total forces( 257) : -0.239212E-04 -0.945216E-03 -0.219281E-01 + atom # 258 + Hellmann-Feynman : 0.586278E-06 -0.640849E-01 0.407718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149954E-07 -0.158108E-04 0.546443E-04 + Hartree pot. SCF incomplete : -0.248653E-06 -0.742558E-05 0.125873E-04 + Pulay + GGA : -0.248708E-05 0.640375E-01 -0.410368E+00 + Van der Waals : -0.874739E-07 -0.131030E-04 -0.344328E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.222193E-05 -0.837429E-04 -0.292705E-02 + atom # 259 + Hellmann-Feynman : 0.104859E-04 0.294901E-01 0.453538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.700693E-08 0.720063E-05 0.205653E-03 + Hartree pot. SCF incomplete : -0.278400E-06 0.954106E-07 0.695466E-06 + Pulay + GGA : -0.992261E-05 -0.292628E-01 -0.454756E+00 + Van der Waals : -0.128007E-06 -0.135107E-03 -0.203893E-03 + ---------------------------------------------------------------- + Total forces( 259) : 0.149878E-06 0.994837E-04 -0.121489E-02 + atom # 260 + Hellmann-Feynman : 0.621357E-01 -0.326118E-01 -0.414994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293502E-05 -0.206068E-05 -0.116944E-03 + Hartree pot. SCF incomplete : -0.211631E-06 -0.235277E-06 0.183384E-05 + Pulay + GGA : -0.620020E-01 0.325155E-01 0.412743E+00 + Van der Waals : -0.139404E-04 -0.300932E-04 0.377053E-03 + ---------------------------------------------------------------- + Total forces( 260) : 0.122475E-03 -0.128681E-03 -0.198828E-02 + atom # 261 + Hellmann-Feynman : 0.299594E-06 0.198027E-02 0.579835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249416E-07 -0.134501E-04 0.360272E-03 + Hartree pot. SCF incomplete : -0.100345E-05 0.712992E-06 -0.426945E-05 + Pulay + GGA : 0.985216E-07 -0.217996E-02 -0.582955E+00 + Van der Waals : 0.588806E-06 -0.649128E-04 0.236673E-03 + ---------------------------------------------------------------- + Total forces( 261) : 0.841401E-08 -0.277344E-03 -0.252679E-02 + atom # 262 + Hellmann-Feynman : 0.170467E-04 -0.472431E-01 -0.460869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408302E-07 -0.216539E-04 -0.280985E-03 + Hartree pot. SCF incomplete : 0.123015E-07 0.202640E-07 0.138039E-05 + Pulay + GGA : -0.201407E-04 0.472475E-01 0.457745E+00 + Van der Waals : 0.633019E-07 -0.115039E-03 0.140050E-03 + ---------------------------------------------------------------- + Total forces( 262) : -0.297752E-05 -0.132298E-03 -0.326306E-02 + atom # 263 + Hellmann-Feynman : 0.286091E-01 -0.180444E-01 0.193572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524020E-05 -0.187359E-04 -0.170342E-03 + Hartree pot. SCF incomplete : -0.799685E-05 -0.456510E-05 -0.105792E-04 + Pulay + GGA : -0.285303E-01 0.179768E-01 -0.196270E+00 + Van der Waals : -0.120194E-04 -0.560969E-04 -0.496606E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.535721E-04 -0.147002E-03 -0.292858E-02 + atom # 264 + Hellmann-Feynman : -0.513985E-04 -0.127253E+00 -0.142870E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151262E-06 -0.206512E-03 0.607842E-02 + Hartree pot. SCF incomplete : -0.384863E-07 -0.640354E-08 -0.233895E-05 + Pulay + GGA : -0.180469E-05 0.127904E+00 0.143672E+02 + Van der Waals : 0.518885E-04 -0.981287E-04 -0.885696E-01 + ---------------------------------------------------------------- + Total forces( 264) : -0.120197E-05 0.346295E-03 -0.235691E-02 + atom # 265 + Hellmann-Feynman : 0.130924E-04 -0.278788E-01 0.185893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138776E-06 0.463181E-04 0.200548E-02 + Hartree pot. SCF incomplete : -0.764380E-08 -0.713594E-07 0.263111E-05 + Pulay + GGA : -0.780363E-05 0.273050E-01 -0.193853E+00 + Van der Waals : -0.142508E-05 -0.505921E-04 0.288744E-02 + ---------------------------------------------------------------- + Total forces( 265) : 0.371729E-05 -0.578091E-03 -0.306477E-02 + atom # 266 + Hellmann-Feynman : -0.146854E-01 -0.140482E-01 -0.189934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.880537E-04 -0.820954E-03 -0.656710E-02 + Hartree pot. SCF incomplete : -0.505632E-06 -0.392744E-06 0.141436E-05 + Pulay + GGA : 0.142633E-01 0.149644E-01 0.196071E+01 + Van der Waals : -0.180469E-03 -0.615821E-04 -0.582642E-01 + ---------------------------------------------------------------- + Total forces( 266) : -0.515054E-03 0.333017E-04 -0.346258E-02 + atom # 267 + Hellmann-Feynman : -0.622547E-02 -0.346819E-02 0.182164E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141598E-03 -0.100426E-03 0.545108E-02 + Hartree pot. SCF incomplete : -0.143594E-06 -0.103255E-06 -0.979430E-06 + Pulay + GGA : 0.726652E-02 0.406787E-02 -0.183109E+01 + Van der Waals : 0.428895E-04 -0.211911E-04 0.586165E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.942202E-03 0.477954E-03 0.546156E-01 + atom # 268 + Hellmann-Feynman : -0.144916E-05 -0.308431E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405965E-07 -0.280050E-03 -0.299248E-02 + Hartree pot. SCF incomplete : -0.305912E-07 0.690104E-06 -0.205875E-05 + Pulay + GGA : 0.116647E-05 0.305644E-01 -0.145024E+02 + Van der Waals : -0.358080E-04 0.322472E-04 0.884378E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.361619E-04 -0.525841E-03 0.242109E-01 + atom # 269 + Hellmann-Feynman : -0.156558E-02 -0.899740E-03 -0.129022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212121E-05 0.157822E-05 0.205999E-04 + Hartree pot. SCF incomplete : 0.270546E-06 0.147924E-06 -0.135711E-05 + Pulay + GGA : 0.163864E-02 0.945161E-03 0.128345E+00 + Van der Waals : -0.212335E-04 -0.128686E-04 0.565368E-04 + ---------------------------------------------------------------- + Total forces( 269) : 0.542144E-04 0.342785E-04 -0.600935E-03 + atom # 270 + Hellmann-Feynman : 0.453956E-01 -0.344892E-01 -0.240251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114025E-04 -0.159296E-04 -0.144395E-02 + Hartree pot. SCF incomplete : -0.451101E-06 -0.227239E-06 0.183958E-05 + Pulay + GGA : -0.429630E-01 0.332386E-01 0.210563E+00 + Van der Waals : -0.563319E-05 -0.724462E-05 -0.342583E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.241507E-02 -0.127398E-02 -0.345556E-01 + atom # 271 + Hellmann-Feynman : 0.200798E-05 -0.638120E-01 -0.636648E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.275073E-08 0.348222E-05 -0.221422E-03 + Hartree pot. SCF incomplete : -0.184047E-06 0.175082E-06 -0.323336E-06 + Pulay + GGA : -0.237825E-05 0.626946E-01 0.616174E+00 + Van der Waals : -0.122282E-06 -0.983171E-05 -0.273394E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.679349E-06 -0.112360E-02 -0.209696E-01 + atom # 272 + Hellmann-Feynman : -0.819130E-01 -0.472283E-01 0.422262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.533405E-05 -0.368205E-05 0.629692E-04 + Hartree pot. SCF incomplete : -0.554503E-06 -0.293947E-06 0.543929E-06 + Pulay + GGA : 0.817745E-01 0.471576E-01 -0.424947E+00 + Van der Waals : 0.327880E-04 0.184042E-04 -0.378205E-03 + ---------------------------------------------------------------- + Total forces( 272) : -0.111571E-03 -0.562740E-04 -0.299943E-02 + atom # 273 + Hellmann-Feynman : 0.129708E-02 -0.423043E-01 0.461999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.938787E-05 -0.131116E-04 0.186113E-03 + Hartree pot. SCF incomplete : -0.390537E-07 -0.287806E-06 0.105041E-05 + Pulay + GGA : -0.125198E-02 0.422217E-01 -0.463340E+00 + Van der Waals : -0.396147E-04 -0.143775E-04 -0.223346E-03 + ---------------------------------------------------------------- + Total forces( 273) : -0.393527E-05 -0.110397E-03 -0.137683E-02 + atom # 274 + Hellmann-Feynman : -0.229481E-04 -0.193670E-01 -0.385145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.445044E-08 0.113276E-04 -0.123502E-03 + Hartree pot. SCF incomplete : 0.136120E-06 -0.245133E-05 0.518193E-05 + Pulay + GGA : 0.216223E-04 0.193827E-01 0.382595E+00 + Van der Waals : 0.673229E-07 -0.734322E-04 0.321136E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.111790E-05 -0.488899E-04 -0.234745E-02 + atom # 275 + Hellmann-Feynman : 0.630482E-02 0.356882E-02 0.623970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443503E-06 0.246421E-05 0.357171E-03 + Hartree pot. SCF incomplete : -0.183733E-06 -0.806509E-07 0.138029E-06 + Pulay + GGA : -0.617015E-02 -0.349310E-02 -0.626946E+00 + Van der Waals : -0.173116E-04 0.246565E-05 0.274441E-03 + ---------------------------------------------------------------- + Total forces( 275) : 0.117612E-03 0.805748E-04 -0.234459E-02 + atom # 276 + Hellmann-Feynman : 0.583205E-02 -0.284591E-01 -0.418970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.773672E-05 0.101745E-04 -0.232620E-03 + Hartree pot. SCF incomplete : 0.617882E-05 -0.101528E-04 0.214833E-05 + Pulay + GGA : -0.583596E-02 0.284770E-01 0.415669E+00 + Van der Waals : -0.439757E-04 -0.498614E-04 0.145230E-03 + ---------------------------------------------------------------- + Total forces( 276) : -0.494430E-04 -0.319372E-04 -0.338628E-02 + atom # 277 + Hellmann-Feynman : -0.109325E-04 -0.287174E-01 0.121023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284183E-07 0.179076E-04 -0.140771E-03 + Hartree pot. SCF incomplete : 0.877927E-06 0.554284E-05 0.748525E-05 + Pulay + GGA : 0.734656E-05 0.286641E-01 -0.123925E+00 + Van der Waals : 0.147172E-07 -0.450262E-05 0.708840E-04 + ---------------------------------------------------------------- + Total forces( 277) : -0.266488E-05 -0.343802E-04 -0.296475E-02 + atom # 278 + Hellmann-Feynman : -0.786948E-01 -0.455545E-01 -0.144699E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408793E-03 -0.197722E-03 0.558058E-02 + Hartree pot. SCF incomplete : -0.221835E-06 -0.128955E-06 -0.249961E-05 + Pulay + GGA : 0.794124E-01 0.460419E-01 0.145500E+02 + Van der Waals : 0.262632E-03 0.714358E-04 -0.885073E-01 + ---------------------------------------------------------------- + Total forces( 278) : 0.571294E-03 0.361007E-03 -0.289173E-02 + atom # 279 + Hellmann-Feynman : -0.587238E-01 -0.356375E-01 0.236224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.490082E-04 0.226133E-04 0.203865E-02 + Hartree pot. SCF incomplete : 0.424719E-06 -0.134522E-06 0.150841E-05 + Pulay + GGA : 0.588853E-01 0.354587E-01 -0.243649E+00 + Van der Waals : 0.109735E-03 0.483462E-04 0.268808E-02 + ---------------------------------------------------------------- + Total forces( 279) : 0.222630E-03 -0.108030E-03 -0.269672E-02 + atom # 280 + Hellmann-Feynman : 0.506722E-04 -0.137105E-01 -0.179936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587814E-06 -0.185227E-03 -0.649127E-02 + Hartree pot. SCF incomplete : -0.404399E-06 -0.583488E-06 0.133132E-05 + Pulay + GGA : -0.190332E-04 0.136016E-01 0.186052E+01 + Van der Waals : -0.324281E-04 0.169654E-03 -0.582006E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.605589E-06 -0.125060E-03 -0.352797E-02 + atom # 281 + Hellmann-Feynman : -0.543239E-01 0.315311E-01 0.201021E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132180E-03 0.575444E-04 0.540006E-02 + Hartree pot. SCF incomplete : 0.505362E-07 -0.123316E-07 -0.144157E-05 + Pulay + GGA : 0.522280E-01 -0.303255E-01 -0.201566E+01 + Van der Waals : 0.571032E-04 -0.319192E-04 0.586215E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.217092E-02 0.123121E-02 0.585728E-01 + atom # 282 + Hellmann-Feynman : -0.267879E-01 0.155389E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207184E-03 0.784459E-04 -0.299216E-02 + Hartree pot. SCF incomplete : 0.589071E-06 -0.382862E-06 -0.205056E-05 + Pulay + GGA : 0.265447E-01 -0.154013E-01 -0.145024E+02 + Van der Waals : -0.257862E-04 0.150048E-04 0.884364E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.475573E-03 0.230607E-03 0.242112E-01 + atom # 283 + Hellmann-Feynman : -0.537031E-01 0.310067E-01 -0.157610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355209E-05 0.296418E-05 0.113938E-04 + Hartree pot. SCF incomplete : 0.358717E-06 -0.297235E-06 0.582943E-07 + Pulay + GGA : 0.535695E-01 -0.309277E-01 0.156704E+00 + Van der Waals : 0.814932E-05 -0.565526E-05 0.120752E-03 + ---------------------------------------------------------------- + Total forces( 283) : -0.128653E-03 0.760144E-04 -0.774111E-03 + atom # 284 + Hellmann-Feynman : -0.714863E-02 0.566198E-01 -0.240188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194071E-04 -0.195111E-05 -0.144384E-02 + Hartree pot. SCF incomplete : -0.427086E-06 -0.282632E-06 0.185111E-05 + Pulay + GGA : 0.731858E-02 -0.539481E-01 0.210501E+00 + Van der Waals : -0.926662E-05 -0.163704E-05 -0.342591E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.140851E-03 0.266782E-02 -0.345547E-01 + atom # 285 + Hellmann-Feynman : -0.552383E-01 0.318745E-01 -0.636618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300610E-05 -0.132929E-05 -0.221389E-03 + Hartree pot. SCF incomplete : 0.682164E-07 -0.244788E-06 -0.329456E-06 + Pulay + GGA : 0.542974E-01 -0.313616E-01 0.616144E+00 + Van der Waals : -0.845684E-05 0.418615E-05 -0.273548E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.946283E-03 0.515577E-03 -0.209692E-01 + atom # 286 + Hellmann-Feynman : -0.555761E-01 0.321438E-01 0.407756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135406E-04 0.779472E-05 0.549655E-04 + Hartree pot. SCF incomplete : -0.664570E-05 0.359494E-05 0.125199E-04 + Pulay + GGA : 0.555279E-01 -0.320995E-01 -0.410402E+00 + Van der Waals : -0.122121E-04 0.529691E-06 -0.346376E-03 + ---------------------------------------------------------------- + Total forces( 286) : -0.805679E-04 0.562547E-04 -0.292458E-02 + atom # 287 + Hellmann-Feynman : -0.359720E-01 0.223253E-01 0.461983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159733E-04 -0.123979E-05 0.186317E-03 + Hartree pot. SCF incomplete : -0.288523E-06 0.114496E-06 0.104490E-05 + Pulay + GGA : 0.359180E-01 -0.222366E-01 -0.463325E+00 + Van der Waals : -0.320068E-04 -0.288310E-04 -0.223997E-03 + ---------------------------------------------------------------- + Total forces( 287) : -0.102260E-03 0.587266E-04 -0.137845E-02 + atom # 288 + Hellmann-Feynman : -0.168066E-01 0.972388E-02 -0.385166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103503E-04 -0.606627E-05 -0.123493E-03 + Hartree pot. SCF incomplete : -0.209766E-05 0.140815E-05 0.519722E-05 + Pulay + GGA : 0.168151E-01 -0.971924E-02 0.382615E+00 + Van der Waals : -0.629585E-04 0.318569E-04 0.320798E-03 + ---------------------------------------------------------------- + Total forces( 288) : -0.461973E-04 0.318408E-04 -0.234820E-02 + atom # 289 + Hellmann-Feynman : 0.174338E-02 -0.102899E-02 0.579845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145651E-04 0.779584E-05 0.359594E-03 + Hartree pot. SCF incomplete : 0.142756E-06 -0.121243E-05 -0.431271E-05 + Pulay + GGA : -0.193620E-02 0.117678E-02 -0.582982E+00 + Van der Waals : -0.521466E-04 0.147136E-04 0.245747E-03 + ---------------------------------------------------------------- + Total forces( 289) : -0.259393E-03 0.169092E-03 -0.253638E-02 + atom # 290 + Hellmann-Feynman : -0.217514E-01 0.193619E-01 -0.419002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560186E-05 -0.136395E-04 -0.232529E-03 + Hartree pot. SCF incomplete : -0.593972E-05 0.103183E-04 0.220218E-05 + Pulay + GGA : 0.217460E-01 -0.193468E-01 0.415699E+00 + Van der Waals : -0.609454E-04 -0.174410E-04 0.147002E-03 + ---------------------------------------------------------------- + Total forces( 290) : -0.667580E-04 -0.557814E-05 -0.338589E-02 + atom # 291 + Hellmann-Feynman : -0.249138E-01 0.143068E-01 0.120997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150153E-04 -0.965715E-05 -0.140895E-03 + Hartree pot. SCF incomplete : 0.526922E-05 -0.207412E-05 0.756231E-05 + Pulay + GGA : 0.248544E-01 -0.142490E-01 -0.123915E+00 + Van der Waals : -0.577580E-05 -0.269761E-05 0.820626E-04 + ---------------------------------------------------------------- + Total forces( 291) : -0.449008E-04 0.433800E-04 -0.296932E-02 + atom # 292 + Hellmann-Feynman : -0.110112E+00 0.635316E-01 -0.142872E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213250E-03 0.163982E-03 0.607114E-02 + Hartree pot. SCF incomplete : -0.362944E-07 -0.567371E-07 -0.235541E-05 + Pulay + GGA : 0.110598E+00 -0.638389E-01 0.143673E+02 + Van der Waals : -0.604869E-05 0.910727E-05 -0.885342E-01 + ---------------------------------------------------------------- + Total forces( 292) : 0.266944E-03 -0.134283E-03 -0.235453E-02 + atom # 293 + Hellmann-Feynman : -0.600403E-01 -0.332570E-01 0.236206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922151E-05 -0.502152E-04 0.203795E-02 + Hartree pot. SCF incomplete : 0.766347E-07 0.414391E-06 0.144514E-05 + Pulay + GGA : 0.599605E-01 0.334968E-01 -0.243615E+00 + Van der Waals : 0.974350E-04 0.809543E-04 0.268172E-02 + ---------------------------------------------------------------- + Total forces( 293) : 0.852395E-05 0.271014E-03 -0.268786E-02 + atom # 294 + Hellmann-Feynman : -0.115841E-01 0.649623E-02 -0.179933E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175640E-03 0.118338E-03 -0.649097E-02 + Hartree pot. SCF incomplete : -0.690852E-06 -0.466123E-07 0.131616E-05 + Pulay + GGA : 0.115328E-01 -0.647850E-02 0.186051E+01 + Van der Waals : 0.993205E-04 -0.356471E-04 -0.582215E-01 + ---------------------------------------------------------------- + Total forces( 294) : -0.128278E-03 0.100380E-03 -0.352593E-02 + atom # 295 + Hellmann-Feynman : -0.198275E-01 -0.438189E-02 0.192348E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.830023E-04 0.180760E-03 0.532558E-02 + Hartree pot. SCF incomplete : 0.685194E-07 -0.158856E-06 -0.111451E-05 + Pulay + GGA : 0.197600E-01 0.405814E-02 -0.193191E+01 + Van der Waals : 0.537044E-04 -0.187665E-04 0.586070E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.967766E-04 -0.161912E-03 0.554975E-01 + atom # 296 + Hellmann-Feynman : -0.762328E-01 -0.144193E+00 0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147151E-03 0.279522E-03 -0.269644E-02 + Hartree pot. SCF incomplete : -0.192326E-06 -0.436416E-06 -0.889891E-06 + Pulay + GGA : 0.742060E-01 0.139092E+00 -0.143004E+02 + Van der Waals : -0.578501E-04 -0.280776E-05 0.884539E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.193770E-02 -0.482412E-02 0.148139E-01 + atom # 297 + Hellmann-Feynman : -0.154865E-01 0.666772E-01 -0.114499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113247E-04 0.651136E-05 0.138937E-04 + Hartree pot. SCF incomplete : -0.526156E-07 0.237114E-06 0.228348E-06 + Pulay + GGA : 0.155106E-01 -0.665793E-01 0.113849E+00 + Van der Waals : -0.153785E-05 -0.397964E-04 0.566368E-04 + ---------------------------------------------------------------- + Total forces( 297) : 0.111477E-04 0.647830E-04 -0.579212E-03 + atom # 298 + Hellmann-Feynman : 0.326380E-01 -0.188487E-01 -0.190999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166921E-06 -0.122914E-06 -0.143909E-02 + Hartree pot. SCF incomplete : 0.790608E-07 -0.202918E-06 0.113055E-05 + Pulay + GGA : -0.303225E-01 0.174671E-01 0.163891E+00 + Van der Waals : -0.456280E-05 0.326811E-05 -0.342529E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.231125E-02 -0.137862E-02 -0.319703E-01 + atom # 299 + Hellmann-Feynman : -0.261505E-01 0.146817E-01 -0.659843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498172E-05 -0.666572E-06 -0.208508E-03 + Hartree pot. SCF incomplete : -0.198663E-06 -0.122915E-06 -0.391800E-06 + Pulay + GGA : 0.253739E-01 -0.142860E-01 0.638450E+00 + Van der Waals : -0.227268E-04 0.135138E-04 -0.330345E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.804464E-03 0.408449E-03 -0.219327E-01 + atom # 300 + Hellmann-Feynman : -0.293337E-01 0.217302E-01 0.531296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146253E-04 -0.111391E-04 0.859500E-04 + Hartree pot. SCF incomplete : -0.192915E-06 -0.742550E-05 0.122948E-04 + Pulay + GGA : 0.293563E-01 -0.214903E-01 -0.533198E+00 + Van der Waals : -0.468153E-04 0.835122E-04 -0.427472E-03 + ---------------------------------------------------------------- + Total forces( 300) : -0.390341E-04 0.304922E-03 -0.223105E-02 + atom # 301 + Hellmann-Feynman : 0.255886E-01 -0.147340E-01 0.453507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638680E-05 -0.286786E-05 0.205533E-03 + Hartree pot. SCF incomplete : -0.611123E-07 -0.282353E-06 0.688807E-06 + Pulay + GGA : -0.253919E-01 0.146250E-01 -0.454726E+00 + Van der Waals : -0.118392E-03 0.671057E-04 -0.206612E-03 + ---------------------------------------------------------------- + Total forces( 301) : 0.846197E-04 -0.450474E-04 -0.121886E-02 + atom # 302 + Hellmann-Feynman : 0.281258E-02 0.701280E-01 -0.414990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213444E-06 0.401438E-05 -0.115659E-03 + Hartree pot. SCF incomplete : -0.256537E-06 -0.197774E-06 0.180714E-05 + Pulay + GGA : -0.283222E-02 -0.699551E-01 0.412739E+00 + Van der Waals : -0.354181E-04 0.166677E-05 0.374870E-03 + ---------------------------------------------------------------- + Total forces( 302) : -0.551010E-04 0.178432E-03 -0.198989E-02 + atom # 303 + Hellmann-Feynman : 0.600660E-01 0.115494E+00 0.608366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.503748E-05 0.901567E-05 0.265314E-03 + Hartree pot. SCF incomplete : -0.999694E-06 0.682606E-06 -0.442540E-05 + Pulay + GGA : -0.598245E-01 -0.114813E+00 -0.611077E+00 + Van der Waals : -0.111763E-03 -0.121382E-03 0.283071E-03 + ---------------------------------------------------------------- + Total forces( 303) : 0.133795E-03 0.569438E-03 -0.216750E-02 + atom # 304 + Hellmann-Feynman : -0.409612E-01 0.237631E-01 -0.460902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180356E-04 0.958218E-05 -0.280599E-03 + Hartree pot. SCF incomplete : 0.422592E-08 0.761843E-07 0.146383E-05 + Pulay + GGA : 0.409589E-01 -0.237340E-01 0.457791E+00 + Van der Waals : -0.101621E-03 0.464080E-04 0.132656E-03 + ---------------------------------------------------------------- + Total forces( 304) : -0.121938E-03 0.851831E-04 -0.325767E-02 + atom # 305 + Hellmann-Feynman : -0.144492E-02 0.338776E-01 0.193595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187009E-04 0.355349E-05 -0.169721E-03 + Hartree pot. SCF incomplete : -0.787519E-05 -0.468734E-05 -0.105296E-04 + Pulay + GGA : 0.141316E-02 -0.337081E-01 -0.196309E+00 + Van der Waals : -0.559802E-04 -0.174247E-04 -0.461764E-04 + ---------------------------------------------------------------- + Total forces( 305) : -0.114316E-03 0.150925E-03 -0.294014E-02 + atom # 306 + Hellmann-Feynman : 0.884342E-01 0.724947E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219360E-04 -0.791485E-04 0.635718E-02 + Hartree pot. SCF incomplete : 0.263715E-06 0.164810E-06 -0.229835E-05 + Pulay + GGA : -0.881014E-01 -0.731252E-01 0.142949E+02 + Van der Waals : -0.276135E-03 -0.202833E-03 -0.884134E-01 + ---------------------------------------------------------------- + Total forces( 306) : 0.788533E-04 -0.912356E-03 -0.192074E-02 + atom # 307 + Hellmann-Feynman : -0.241527E-01 0.138279E-01 0.185796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362693E-04 -0.220840E-04 0.200422E-02 + Hartree pot. SCF incomplete : -0.702118E-07 0.619297E-07 0.261886E-05 + Pulay + GGA : 0.236312E-01 -0.135010E-01 -0.193757E+00 + Van der Waals : -0.377042E-04 0.139323E-04 0.288787E-02 + ---------------------------------------------------------------- + Total forces( 307) : -0.523058E-03 0.318754E-03 -0.306628E-02 + atom # 308 + Hellmann-Feynman : -0.193565E-01 -0.598846E-02 -0.189928E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.678739E-03 0.511828E-03 -0.656861E-02 + Hartree pot. SCF incomplete : -0.585524E-06 -0.244529E-06 0.141245E-05 + Pulay + GGA : 0.199585E-01 0.510501E-02 0.196066E+01 + Van der Waals : -0.171535E-03 -0.578738E-04 -0.582926E-01 + ---------------------------------------------------------------- + Total forces( 308) : -0.248895E-03 -0.429741E-03 -0.347638E-02 + atom # 309 + Hellmann-Feynman : -0.167040E+00 -0.962575E-01 0.187568E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237417E-03 0.118217E-03 0.538986E-02 + Hartree pot. SCF incomplete : -0.272013E-07 -0.184651E-07 -0.119857E-05 + Pulay + GGA : 0.161313E+00 0.929497E-01 -0.188550E+01 + Van der Waals : 0.589697E-04 -0.112701E-04 0.585939E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.543056E-02 -0.320082E-02 0.541685E-01 + atom # 310 + Hellmann-Feynman : -0.109826E+00 -0.901519E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592231E-03 0.357138E-03 -0.197276E-02 + Hartree pot. SCF incomplete : -0.410739E-06 0.102800E-06 -0.255266E-05 + Pulay + GGA : 0.106144E+00 0.860225E-01 -0.144443E+02 + Van der Waals : -0.957149E-04 -0.167404E-04 0.884746E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.318533E-02 -0.378883E-02 0.212479E-01 + atom # 311 + Hellmann-Feynman : -0.212307E-01 -0.122602E-01 -0.120070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141855E-04 0.901365E-05 0.396812E-05 + Hartree pot. SCF incomplete : 0.193298E-06 0.861178E-07 -0.131201E-05 + Pulay + GGA : 0.211089E-01 0.121903E-01 0.119269E+00 + Van der Waals : 0.299177E-04 0.179330E-04 0.143254E-03 + ---------------------------------------------------------------- + Total forces( 311) : -0.775547E-04 -0.428845E-04 -0.654539E-03 + atom # 312 + Hellmann-Feynman : -0.735423E-01 0.118004E-01 -0.157216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.324799E-05 -0.683397E-05 -0.147185E-02 + Hartree pot. SCF incomplete : -0.281608E-07 -0.213063E-06 0.161487E-05 + Pulay + GGA : 0.711305E-01 -0.106370E-01 0.130829E+00 + Van der Waals : 0.677779E-06 0.347352E-06 -0.342093E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.241445E-02 0.115673E-02 -0.312784E-01 + atom # 313 + Hellmann-Feynman : -0.606344E-01 -0.437278E-01 -0.691709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189384E-05 0.202805E-05 -0.190207E-03 + Hartree pot. SCF incomplete : -0.153146E-06 0.757849E-08 -0.124790E-06 + Pulay + GGA : 0.585909E-01 0.437416E-01 0.665662E+00 + Van der Waals : -0.713981E-06 -0.320742E-05 -0.326675E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.204238E-02 0.125761E-04 -0.265640E-01 + atom # 314 + Hellmann-Feynman : -0.649780E-01 -0.374360E-01 0.562667E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103603E-04 0.601410E-05 0.101869E-03 + Hartree pot. SCF incomplete : -0.225419E-06 -0.894932E-07 0.392285E-06 + Pulay + GGA : 0.653082E-01 0.376287E-01 -0.564149E+00 + Van der Waals : -0.220380E-04 -0.632025E-05 -0.456557E-03 + ---------------------------------------------------------------- + Total forces( 314) : 0.318293E-03 0.192364E-03 -0.183636E-02 + atom # 315 + Hellmann-Feynman : -0.525137E-02 0.847059E-02 0.456848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.618562E-05 0.508455E-05 0.214330E-03 + Hartree pot. SCF incomplete : 0.116495E-06 -0.454187E-06 0.129505E-05 + Pulay + GGA : 0.516132E-02 -0.846518E-02 -0.458104E+00 + Van der Waals : 0.419081E-05 -0.835792E-05 -0.219560E-03 + ---------------------------------------------------------------- + Total forces( 315) : -0.919258E-04 0.167814E-05 -0.125976E-02 + atom # 316 + Hellmann-Feynman : -0.773584E-02 -0.626396E-01 -0.457010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504778E-05 0.150371E-05 -0.109660E-03 + Hartree pot. SCF incomplete : 0.393476E-08 -0.217184E-05 0.500578E-05 + Pulay + GGA : 0.782053E-02 0.626721E-01 0.454713E+00 + Van der Waals : -0.212988E-04 0.676286E-04 0.379733E-03 + ---------------------------------------------------------------- + Total forces( 316) : 0.684438E-04 0.994464E-04 -0.202213E-02 + atom # 317 + Hellmann-Feynman : 0.100451E+00 0.579923E-01 0.710077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401675E-04 0.232376E-04 0.303187E-03 + Hartree pot. SCF incomplete : -0.269417E-06 -0.166842E-06 -0.221708E-06 + Pulay + GGA : -0.998209E-01 -0.576385E-01 -0.712002E+00 + Van der Waals : -0.141278E-03 -0.590309E-04 0.298016E-03 + ---------------------------------------------------------------- + Total forces( 317) : 0.528260E-03 0.317813E-03 -0.132406E-02 + atom # 318 + Hellmann-Feynman : -0.905765E-02 -0.908381E-01 -0.525816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117865E-04 -0.340193E-05 -0.245632E-03 + Hartree pot. SCF incomplete : 0.617223E-05 -0.101317E-04 0.205674E-05 + Pulay + GGA : 0.924817E-02 0.910264E-01 0.523851E+00 + Van der Waals : -0.155843E-04 0.145603E-03 0.262898E-03 + ---------------------------------------------------------------- + Total forces( 318) : 0.169315E-03 0.320352E-03 -0.194566E-02 + atom # 319 + Hellmann-Feynman : 0.106165E-01 -0.111270E+00 0.128131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.851287E-05 -0.202614E-04 -0.139709E-03 + Hartree pot. SCF incomplete : 0.624228E-06 0.595171E-05 0.800483E-05 + Pulay + GGA : -0.981684E-02 0.111639E+00 -0.129632E+00 + Van der Waals : -0.141053E-04 0.196939E-03 0.231827E-03 + ---------------------------------------------------------------- + Total forces( 319) : 0.794693E-03 0.551471E-03 -0.140138E-02 + atom # 320 + Hellmann-Feynman : 0.333129E-01 0.190934E-01 -0.141486E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272450E-04 0.224939E-04 0.667438E-02 + Hartree pot. SCF incomplete : 0.759200E-06 0.462184E-06 -0.260625E-05 + Pulay + GGA : -0.337560E-01 -0.193408E-01 0.142287E+02 + Van der Waals : -0.296742E-03 -0.193493E-03 -0.882933E-01 + ---------------------------------------------------------------- + Total forces( 320) : -0.766337E-03 -0.417888E-03 -0.150514E-02 + atom # 321 + Hellmann-Feynman : 0.635522E-01 0.823130E-01 0.243459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512702E-04 0.786269E-04 0.205552E-02 + Hartree pot. SCF incomplete : 0.138724E-06 -0.480433E-06 0.153212E-05 + Pulay + GGA : -0.634899E-01 -0.821907E-01 -0.249980E+00 + Van der Waals : -0.997038E-04 -0.352525E-04 0.281631E-02 + ---------------------------------------------------------------- + Total forces( 321) : 0.140731E-04 0.165227E-03 -0.164837E-02 + atom # 322 + Hellmann-Feynman : 0.678924E-01 0.704727E-01 -0.211345E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130083E-02 0.337228E-03 -0.696223E-02 + Hartree pot. SCF incomplete : -0.383837E-06 -0.139764E-06 0.213116E-05 + Pulay + GGA : -0.669872E-01 -0.718755E-01 0.217627E+01 + Van der Waals : -0.237124E-03 0.996971E-05 -0.579697E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.633082E-03 -0.105576E-02 -0.210802E-02 + atom # 323 + Hellmann-Feynman : -0.138447E-01 -0.147417E-01 0.192335E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131548E-03 -0.190372E-03 0.532586E-02 + Hartree pot. SCF incomplete : -0.111519E-06 0.142268E-06 -0.112006E-05 + Pulay + GGA : 0.135320E-01 0.148409E-01 -0.193179E+01 + Van der Waals : 0.486225E-04 -0.127088E-04 0.586036E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.132574E-03 -0.103756E-03 0.554878E-01 + atom # 324 + Hellmann-Feynman : -0.133122E+00 -0.498576E-01 0.143791E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640971E-03 0.272718E-03 -0.197305E-02 + Hartree pot. SCF incomplete : -0.112449E-06 -0.404751E-06 -0.254307E-05 + Pulay + GGA : 0.127709E+00 0.487275E-01 -0.144443E+02 + Van der Waals : -0.102454E-03 -0.527037E-05 0.884759E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.487456E-02 -0.863075E-03 0.212511E-01 + atom # 325 + Hellmann-Feynman : 0.500054E-01 -0.467779E-01 -0.114535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.631656E-06 -0.120438E-04 0.135080E-04 + Hartree pot. SCF incomplete : 0.180072E-06 -0.152830E-06 0.216245E-06 + Pulay + GGA : -0.499095E-01 0.467478E-01 0.113884E+00 + Van der Waals : -0.340524E-04 0.210059E-04 0.576284E-04 + ---------------------------------------------------------------- + Total forces( 325) : 0.614092E-04 -0.213106E-04 -0.579607E-03 + atom # 326 + Hellmann-Feynman : -0.265215E-01 -0.695514E-01 -0.157144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.757567E-05 0.621295E-06 -0.147201E-02 + Hartree pot. SCF incomplete : -0.201030E-06 0.707603E-07 0.159936E-05 + Pulay + GGA : 0.263622E-01 0.668200E-01 0.130759E+00 + Van der Waals : 0.757681E-06 0.232357E-06 -0.342121E-02 + ---------------------------------------------------------------- + Total forces( 326) : -0.166376E-03 -0.273056E-02 -0.312758E-01 + atom # 327 + Hellmann-Feynman : -0.682488E-01 -0.306925E-01 -0.691639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222803E-05 0.126912E-05 -0.190287E-03 + Hartree pot. SCF incomplete : -0.476713E-07 -0.139181E-06 -0.131106E-06 + Pulay + GGA : 0.672629E-01 0.288712E-01 0.665598E+00 + Van der Waals : -0.308645E-05 0.104293E-05 -0.326111E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.986803E-03 -0.181911E-02 -0.265575E-01 + atom # 328 + Hellmann-Feynman : 0.414012E-02 -0.363041E-01 0.531320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175273E-04 -0.787725E-05 0.846583E-04 + Hartree pot. SCF incomplete : -0.658928E-05 0.361148E-05 0.122307E-04 + Pulay + GGA : -0.393002E-02 0.362128E-01 -0.533242E+00 + Van der Waals : 0.503097E-04 -0.800469E-04 -0.417243E-03 + ---------------------------------------------------------------- + Total forces( 328) : 0.236290E-03 -0.175602E-03 -0.224191E-02 + atom # 329 + Hellmann-Feynman : 0.474244E-02 -0.874544E-02 0.456834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599026E-06 -0.705606E-05 0.214041E-03 + Hartree pot. SCF incomplete : -0.347733E-06 0.292367E-06 0.126151E-05 + Pulay + GGA : -0.478277E-02 0.866648E-02 -0.458089E+00 + Van der Waals : -0.543534E-05 0.974909E-05 -0.218023E-03 + ---------------------------------------------------------------- + Total forces( 329) : -0.455081E-04 -0.759716E-04 -0.125843E-02 + atom # 330 + Hellmann-Feynman : -0.581825E-01 0.246724E-01 -0.457016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.367654E-05 0.368654E-05 -0.109958E-03 + Hartree pot. SCF incomplete : -0.190172E-05 0.114002E-05 0.504226E-05 + Pulay + GGA : 0.582519E-01 -0.246128E-01 0.454718E+00 + Van der Waals : 0.459199E-04 -0.477758E-04 0.381351E-03 + ---------------------------------------------------------------- + Total forces( 330) : 0.117075E-03 0.166202E-04 -0.202157E-02 + atom # 331 + Hellmann-Feynman : 0.130151E+00 -0.574317E-02 0.608334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116535E-04 0.164849E-05 0.265369E-03 + Hartree pot. SCF incomplete : 0.119994E-06 -0.120178E-05 -0.443688E-05 + Pulay + GGA : -0.129470E+00 0.564054E-02 -0.611018E+00 + Van der Waals : -0.134951E-03 -0.376877E-04 0.267376E-03 + ---------------------------------------------------------------- + Total forces( 331) : 0.558536E-03 -0.139866E-03 -0.215483E-02 + atom # 332 + Hellmann-Feynman : -0.832257E-01 0.376591E-01 -0.525814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.870354E-05 -0.932117E-05 -0.246195E-03 + Hartree pot. SCF incomplete : -0.591506E-05 0.102483E-04 0.210570E-05 + Pulay + GGA : 0.834723E-01 -0.375958E-01 0.523834E+00 + Van der Waals : 0.118485E-03 -0.677605E-04 0.272886E-03 + ---------------------------------------------------------------- + Total forces( 332) : 0.350502E-03 -0.352904E-05 -0.195123E-02 + atom # 333 + Hellmann-Feynman : -0.911447E-01 0.648545E-01 0.128095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128861E-04 0.165509E-04 -0.140484E-03 + Hartree pot. SCF incomplete : 0.540645E-05 -0.247885E-05 0.799314E-05 + Pulay + GGA : 0.918611E-01 -0.643704E-01 -0.129600E+00 + Van der Waals : 0.159012E-03 -0.747764E-04 0.239100E-03 + ---------------------------------------------------------------- + Total forces( 333) : 0.867942E-03 0.423361E-03 -0.139922E-02 + atom # 334 + Hellmann-Feynman : 0.106951E+00 0.403504E-01 -0.142148E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.855007E-04 0.119108E-03 0.637157E-02 + Hartree pot. SCF incomplete : 0.265774E-06 0.132107E-06 -0.228786E-05 + Pulay + GGA : -0.107326E+00 -0.397191E-01 0.142950E+02 + Van der Waals : -0.305604E-03 -0.185198E-03 -0.884465E-01 + ---------------------------------------------------------------- + Total forces( 334) : -0.765416E-03 0.565253E-03 -0.192293E-02 + atom # 335 + Hellmann-Feynman : 0.103189E+00 0.138184E-01 0.243497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.937228E-04 0.749589E-05 0.205557E-02 + Hartree pot. SCF incomplete : -0.362217E-06 0.320371E-06 0.152297E-05 + Pulay + GGA : -0.103055E+00 -0.138037E-01 -0.249999E+00 + Van der Waals : -0.789883E-04 -0.656992E-04 0.280653E-02 + ---------------------------------------------------------------- + Total forces( 335) : 0.147804E-03 -0.432616E-04 -0.163804E-02 + atom # 336 + Hellmann-Feynman : 0.951928E-01 0.233223E-01 -0.211333E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379625E-03 -0.126815E-02 -0.694644E-02 + Hartree pot. SCF incomplete : -0.295640E-06 -0.260473E-06 0.213924E-05 + Pulay + GGA : -0.959023E-01 -0.219012E-01 0.217614E+01 + Van der Waals : -0.148840E-03 -0.142937E-03 -0.579577E-01 + ---------------------------------------------------------------- + Total forces( 336) : -0.123827E-02 0.979415E-05 -0.209275E-02 + atom # 337 + Hellmann-Feynman : -0.832359E-01 -0.250778E-01 0.190825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287372E-03 -0.267220E-03 0.523565E-02 + Hartree pot. SCF incomplete : 0.159997E-06 0.282784E-06 -0.144038E-05 + Pulay + GGA : 0.793923E-01 0.249372E-01 -0.191854E+01 + Van der Waals : 0.483224E-04 -0.107015E-04 0.585721E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.350778E-02 -0.418222E-03 0.535126E-01 + atom # 338 + Hellmann-Feynman : -0.157611E+00 -0.240720E-01 0.144610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.716160E-03 -0.196067E-03 -0.118551E-02 + Hartree pot. SCF incomplete : -0.279713E-06 0.259600E-06 -0.277624E-05 + Pulay + GGA : 0.150579E+00 0.234936E-01 -0.145223E+02 + Van der Waals : -0.106525E-03 0.327047E-04 0.885200E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.642209E-02 -0.741473E-03 0.260702E-01 + atom # 339 + Hellmann-Feynman : -0.333970E-02 -0.670759E-01 -0.168164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616298E-06 0.145099E-04 -0.312834E-05 + Hartree pot. SCF incomplete : -0.144133E-06 0.472844E-07 0.158561E-06 + Pulay + GGA : 0.333576E-02 0.670039E-01 0.167184E+00 + Van der Waals : 0.259186E-04 -0.219980E-04 0.156389E-03 + ---------------------------------------------------------------- + Total forces( 339) : 0.224457E-04 -0.795060E-04 -0.825821E-03 + atom # 340 + Hellmann-Feynman : -0.570727E-01 0.289713E-02 -0.207442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259567E-04 0.175380E-04 -0.145729E-02 + Hartree pot. SCF incomplete : 0.437465E-06 0.529099E-06 0.116895E-05 + Pulay + GGA : 0.552820E-01 -0.217351E-02 0.177734E+00 + Van der Waals : -0.689402E-05 -0.505769E-05 -0.341136E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.182314E-02 0.736629E-03 -0.345763E-01 + atom # 341 + Hellmann-Feynman : -0.544079E-01 -0.145602E-01 -0.667388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232984E-04 0.113206E-04 -0.209554E-03 + Hartree pot. SCF incomplete : -0.352533E-06 -0.176070E-06 -0.770311E-06 + Pulay + GGA : 0.524076E-01 0.139626E-01 0.643155E+00 + Van der Waals : -0.365602E-07 -0.896209E-05 -0.329387E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.202398E-02 -0.595472E-03 -0.247731E-01 + atom # 342 + Hellmann-Feynman : -0.586027E-02 -0.552017E-01 0.427014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591031E-05 0.717709E-05 0.114004E-03 + Hartree pot. SCF incomplete : 0.697421E-05 0.407492E-05 -0.525362E-05 + Pulay + GGA : 0.603347E-02 0.551068E-01 -0.429299E+00 + Van der Waals : 0.786483E-04 -0.276554E-04 -0.360075E-03 + ---------------------------------------------------------------- + Total forces( 342) : 0.264735E-03 -0.111341E-03 -0.253573E-02 + atom # 343 + Hellmann-Feynman : 0.134970E-01 -0.583297E-02 0.444933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140276E-04 0.102948E-04 0.176460E-03 + Hartree pot. SCF incomplete : -0.824108E-06 0.861934E-06 -0.218589E-07 + Pulay + GGA : -0.134645E-01 0.599507E-02 -0.446265E+00 + Van der Waals : 0.112435E-04 -0.776344E-04 -0.133503E-03 + ---------------------------------------------------------------- + Total forces( 343) : 0.570032E-04 0.956243E-04 -0.128946E-02 + atom # 344 + Hellmann-Feynman : 0.149486E-01 -0.699377E-01 -0.486848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869174E-05 0.125402E-04 -0.111689E-03 + Hartree pot. SCF incomplete : 0.102467E-05 0.224989E-06 0.612638E-07 + Pulay + GGA : -0.147664E-01 0.698087E-01 0.484664E+00 + Van der Waals : 0.353411E-04 0.186059E-04 0.409082E-03 + ---------------------------------------------------------------- + Total forces( 344) : 0.227267E-03 -0.976891E-04 -0.188722E-02 + atom # 345 + Hellmann-Feynman : 0.747488E-01 -0.123697E-01 0.768256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129082E-04 -0.131360E-04 0.240811E-03 + Hartree pot. SCF incomplete : -0.167570E-05 -0.844847E-06 -0.439326E-05 + Pulay + GGA : -0.749971E-01 0.125112E-01 -0.771133E+00 + Van der Waals : 0.413171E-04 -0.485301E-04 0.253058E-03 + ---------------------------------------------------------------- + Total forces( 345) : -0.221525E-03 0.790113E-04 -0.238714E-02 + atom # 346 + Hellmann-Feynman : -0.553162E-01 -0.179056E-01 -0.482714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843458E-05 0.200014E-05 -0.220838E-03 + Hartree pot. SCF incomplete : -0.145077E-04 -0.925088E-06 0.178856E-05 + Pulay + GGA : 0.555731E-01 0.181402E-01 0.480441E+00 + Van der Waals : 0.137683E-03 -0.107168E-03 0.251236E-03 + ---------------------------------------------------------------- + Total forces( 346) : 0.388533E-03 0.128474E-03 -0.224004E-02 + atom # 347 + Hellmann-Feynman : 0.102331E-01 -0.334365E-01 0.160911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155672E-04 0.528155E-05 -0.182428E-03 + Hartree pot. SCF incomplete : -0.111460E-05 -0.214734E-05 0.141103E-05 + Pulay + GGA : -0.978130E-02 0.335772E-01 -0.162023E+00 + Van der Waals : 0.112271E-03 -0.724509E-04 0.229922E-03 + ---------------------------------------------------------------- + Total forces( 347) : 0.547391E-03 0.712932E-04 -0.106338E-02 + atom # 348 + Hellmann-Feynman : 0.118005E+00 -0.547877E-01 -0.142424E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338507E-04 -0.150121E-02 0.908422E-02 + Hartree pot. SCF incomplete : 0.547585E-06 -0.211697E-06 -0.141887E-05 + Pulay + GGA : -0.119604E+00 0.573443E-01 0.143192E+02 + Van der Waals : 0.646049E-03 -0.193098E-03 -0.877899E-01 + ---------------------------------------------------------------- + Total forces( 348) : -0.918630E-03 0.862121E-03 -0.198762E-02 + atom # 349 + Hellmann-Feynman : 0.204279E+00 0.908076E-02 0.270592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401736E-05 0.252966E-04 0.185418E-02 + Hartree pot. SCF incomplete : -0.165461E-05 0.242257E-06 0.146428E-05 + Pulay + GGA : -0.204008E+00 -0.861451E-02 -0.276281E+00 + Van der Waals : -0.236490E-03 -0.802780E-04 0.247774E-02 + ---------------------------------------------------------------- + Total forces( 349) : 0.366937E-04 0.411513E-03 -0.135567E-02 + atom # 350 + Hellmann-Feynman : 0.259777E+00 -0.312275E-01 -0.197844E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.363300E-03 -0.192729E-02 -0.851122E-02 + Hartree pot. SCF incomplete : -0.467221E-06 -0.534945E-06 0.126673E-05 + Pulay + GGA : -0.260485E+00 0.341369E-01 0.204443E+01 + Van der Waals : 0.261380E-03 -0.346107E-03 -0.571425E-01 + ---------------------------------------------------------------- + Total forces( 350) : -0.833475E-04 0.635501E-03 0.339091E-03 + atom # 351 + Hellmann-Feynman : 0.623957E-02 -0.346384E-02 0.182165E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141548E-03 -0.100408E-03 0.545111E-02 + Hartree pot. SCF incomplete : 0.472036E-06 0.135639E-07 -0.799801E-06 + Pulay + GGA : -0.728144E-02 0.406392E-02 -0.183110E+01 + Van der Waals : 0.377573E-04 -0.210720E-04 0.586153E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.862090E-03 0.478616E-03 0.546152E-01 + atom # 352 + Hellmann-Feynman : -0.857650E-01 0.495914E-01 0.144599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431286E-03 -0.289604E-03 -0.226434E-02 + Hartree pot. SCF incomplete : -0.206609E-06 0.361047E-06 -0.182527E-05 + Pulay + GGA : 0.816982E-01 -0.472417E-01 -0.145206E+02 + Van der Waals : -0.782084E-04 0.453468E-04 0.884651E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.371393E-02 0.210583E-02 0.255194E-01 + atom # 353 + Hellmann-Feynman : 0.155756E-02 -0.903618E-03 -0.129012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210923E-05 0.158408E-05 0.205927E-04 + Hartree pot. SCF incomplete : -0.128892E-06 0.368940E-06 -0.790326E-06 + Pulay + GGA : -0.163159E-02 0.948368E-03 0.128335E+00 + Van der Waals : 0.210911E-04 -0.129110E-04 0.565479E-04 + ---------------------------------------------------------------- + Total forces( 353) : -0.551767E-04 0.337921E-04 -0.600238E-03 + atom # 354 + Hellmann-Feynman : -0.453742E-01 -0.344996E-01 -0.240261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114002E-04 -0.159313E-04 -0.144394E-02 + Hartree pot. SCF incomplete : 0.522747E-06 -0.607321E-07 0.162909E-05 + Pulay + GGA : 0.429399E-01 0.332486E-01 0.210572E+00 + Van der Waals : 0.570580E-05 -0.716608E-05 -0.342607E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.241667E-02 -0.127412E-02 -0.345565E-01 + atom # 355 + Hellmann-Feynman : 0.293070E-01 -0.169801E-01 -0.663550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838976E-05 -0.459769E-05 -0.215252E-03 + Hartree pot. SCF incomplete : -0.648304E-06 -0.118872E-06 -0.804897E-06 + Pulay + GGA : -0.288405E-01 0.166781E-01 0.638771E+00 + Van der Waals : -0.114695E-04 0.599644E-05 -0.330557E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.462774E-03 -0.300733E-03 -0.253257E-01 + atom # 356 + Hellmann-Feynman : 0.819184E-01 -0.472288E-01 0.422274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.533050E-05 -0.371306E-05 0.629973E-04 + Hartree pot. SCF incomplete : 0.241220E-06 -0.453983E-06 0.776299E-06 + Pulay + GGA : -0.817807E-01 0.471597E-01 -0.424961E+00 + Van der Waals : -0.330966E-04 0.182548E-04 -0.378521E-03 + ---------------------------------------------------------------- + Total forces( 356) : 0.110216E-03 -0.550156E-04 -0.300199E-02 + atom # 357 + Hellmann-Feynman : -0.127939E-02 -0.423110E-01 0.462007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.938597E-05 -0.131159E-04 0.186130E-03 + Hartree pot. SCF incomplete : 0.153977E-06 -0.874465E-06 -0.676254E-08 + Pulay + GGA : 0.123329E-02 0.422293E-01 -0.463348E+00 + Van der Waals : 0.393916E-04 -0.143605E-04 -0.223367E-03 + ---------------------------------------------------------------- + Total forces( 357) : 0.282220E-05 -0.109996E-03 -0.137848E-02 + atom # 358 + Hellmann-Feynman : -0.864736E-02 0.491641E-02 -0.390663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152240E-04 -0.942670E-05 -0.107032E-03 + Hartree pot. SCF incomplete : 0.780989E-06 0.756863E-06 0.104633E-06 + Pulay + GGA : 0.868986E-02 -0.493752E-02 0.388163E+00 + Van der Waals : 0.746353E-04 -0.437872E-04 0.338635E-03 + ---------------------------------------------------------------- + Total forces( 358) : 0.133141E-03 -0.735689E-04 -0.226827E-02 + atom # 359 + Hellmann-Feynman : -0.630683E-02 0.356391E-02 0.623940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420640E-06 0.241893E-05 0.357162E-03 + Hartree pot. SCF incomplete : -0.411340E-07 0.557736E-06 -0.112148E-05 + Pulay + GGA : 0.617105E-02 -0.348829E-02 -0.626916E+00 + Van der Waals : 0.179507E-04 0.219505E-05 0.275957E-03 + ---------------------------------------------------------------- + Total forces( 359) : -0.118288E-03 0.807924E-04 -0.234459E-02 + atom # 360 + Hellmann-Feynman : -0.581968E-02 -0.284686E-01 -0.418982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778420E-05 0.101620E-04 -0.232598E-03 + Hartree pot. SCF incomplete : -0.813046E-05 -0.118366E-04 0.171098E-05 + Pulay + GGA : 0.582143E-02 0.284881E-01 0.415680E+00 + Van der Waals : 0.455608E-04 -0.499946E-04 0.145129E-03 + ---------------------------------------------------------------- + Total forces( 360) : 0.469574E-04 -0.321621E-04 -0.338729E-02 + atom # 361 + Hellmann-Feynman : 0.355782E-01 -0.205290E-01 0.112404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482051E-05 -0.374385E-05 -0.206611E-03 + Hartree pot. SCF incomplete : -0.226197E-05 0.229875E-06 0.886867E-06 + Pulay + GGA : -0.355052E-01 0.205028E-01 -0.115394E+00 + Van der Waals : -0.183321E-04 0.114365E-04 0.647776E-04 + ---------------------------------------------------------------- + Total forces( 361) : 0.572012E-04 -0.182494E-04 -0.313159E-02 + atom # 362 + Hellmann-Feynman : 0.784693E-01 -0.455567E-01 -0.144699E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408618E-03 -0.197532E-03 0.558082E-02 + Hartree pot. SCF incomplete : -0.161832E-06 -0.128264E-06 -0.171462E-05 + Pulay + GGA : -0.793117E-01 0.460387E-01 0.145500E+02 + Van der Waals : -0.139591E-03 0.763797E-04 -0.885247E-01 + ---------------------------------------------------------------- + Total forces( 362) : -0.573609E-03 0.360747E-03 -0.289096E-02 + atom # 363 + Hellmann-Feynman : 0.587309E-01 -0.356172E-01 0.236245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487508E-04 0.226167E-04 0.203866E-02 + Hartree pot. SCF incomplete : -0.587077E-06 -0.114429E-05 0.206197E-05 + Pulay + GGA : -0.588896E-01 0.354381E-01 -0.243672E+00 + Van der Waals : -0.107636E-03 0.507240E-04 0.269058E-02 + ---------------------------------------------------------------- + Total forces( 363) : -0.218105E-03 -0.106843E-03 -0.269571E-02 + atom # 364 + Hellmann-Feynman : 0.399880E-01 -0.233524E-01 -0.184365E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110327E-02 -0.614356E-03 -0.742202E-02 + Hartree pot. SCF incomplete : -0.372176E-06 -0.209066E-06 0.195439E-05 + Pulay + GGA : -0.413701E-01 0.241443E-01 0.190637E+01 + Van der Waals : -0.223491E-03 0.135234E-03 -0.583369E-01 + ---------------------------------------------------------------- + Total forces( 364) : -0.502725E-03 0.312604E-03 -0.303787E-02 + atom # 365 + Hellmann-Feynman : 0.110737E-04 0.737169E-02 0.182160E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101198E-07 0.144721E-03 0.545122E-02 + Hartree pot. SCF incomplete : 0.262004E-06 0.409444E-06 -0.802745E-06 + Pulay + GGA : -0.113700E-04 -0.857815E-02 -0.183105E+01 + Van der Waals : 0.404294E-04 -0.252561E-04 0.586175E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.403850E-04 -0.108658E-02 0.546147E-01 + atom # 366 + Hellmann-Feynman : 0.267696E-01 0.155292E-01 0.144412E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207137E-03 0.784656E-04 -0.299210E-02 + Hartree pot. SCF incomplete : -0.523255E-06 -0.310146E-06 -0.183264E-05 + Pulay + GGA : -0.265272E-01 -0.153919E-01 -0.145024E+02 + Van der Waals : -0.457596E-04 0.150443E-04 0.884378E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.403175E-03 0.230574E-03 0.242120E-01 + atom # 367 + Hellmann-Feynman : -0.790646E-05 0.178130E-02 -0.128938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293983E-08 -0.168659E-05 0.207540E-04 + Hartree pot. SCF incomplete : 0.262624E-06 -0.276941E-06 -0.768039E-06 + Pulay + GGA : 0.689945E-05 -0.186390E-02 0.128261E+00 + Van der Waals : -0.971251E-07 0.234946E-04 0.550535E-04 + ---------------------------------------------------------------- + Total forces( 367) : -0.838573E-06 -0.610694E-04 -0.601509E-03 + atom # 368 + Hellmann-Feynman : 0.581519E-05 0.455407E-04 -0.235289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431900E-08 0.419780E-07 -0.142962E-02 + Hartree pot. SCF incomplete : 0.264149E-06 0.143723E-06 0.225689E-05 + Pulay + GGA : -0.638786E-05 -0.867544E-04 0.208561E+00 + Van der Waals : 0.116225E-06 -0.775759E-07 -0.344885E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.196620E-06 -0.411055E-04 -0.316046E-01 + atom # 369 + Hellmann-Feynman : 0.552236E-01 0.318637E-01 -0.636635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301157E-05 -0.133037E-05 -0.221389E-03 + Hartree pot. SCF incomplete : -0.775201E-06 -0.442872E-06 -0.765685E-06 + Pulay + GGA : -0.542843E-01 -0.313512E-01 0.616161E+00 + Van der Waals : 0.816923E-05 0.415620E-05 -0.273652E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.943695E-03 0.514872E-03 -0.209700E-01 + atom # 370 + Hellmann-Feynman : 0.407582E-05 0.945881E-01 0.422289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117491E-07 0.651980E-05 0.637198E-04 + Hartree pot. SCF incomplete : -0.277995E-06 0.268254E-06 0.715002E-06 + Pulay + GGA : -0.379348E-05 -0.944144E-01 -0.424972E+00 + Van der Waals : -0.343563E-06 -0.452872E-04 -0.381321E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.350973E-06 0.135200E-03 -0.299973E-02 + atom # 371 + Hellmann-Feynman : 0.101761E-04 0.478544E-04 0.358351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.897243E-08 0.349966E-06 0.178366E-03 + Hartree pot. SCF incomplete : -0.110716E-05 -0.617324E-06 0.340863E-05 + Pulay + GGA : -0.829889E-05 -0.413685E-04 -0.359756E+00 + Van der Waals : -0.143548E-06 -0.239871E-05 -0.143315E-03 + ---------------------------------------------------------------- + Total forces( 371) : 0.617510E-06 0.381984E-05 -0.136599E-02 + atom # 372 + Hellmann-Feynman : 0.167880E-01 0.974000E-02 -0.385163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103493E-04 -0.606699E-05 -0.123509E-03 + Hartree pot. SCF incomplete : 0.454635E-06 0.271418E-06 0.310337E-05 + Pulay + GGA : -0.167954E-01 -0.973383E-02 0.382616E+00 + Van der Waals : 0.630335E-04 0.317819E-04 0.320670E-03 + ---------------------------------------------------------------- + Total forces( 372) : 0.456865E-04 0.321558E-04 -0.234696E-02 + atom # 373 + Hellmann-Feynman : -0.135536E-05 -0.728921E-02 0.623886E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.478462E-08 -0.582532E-06 0.356273E-03 + Hartree pot. SCF incomplete : 0.455203E-06 -0.316369E-06 -0.113583E-05 + Pulay + GGA : 0.625339E-06 0.717346E-02 -0.626873E+00 + Van der Waals : 0.571494E-06 -0.162211E-05 0.281601E-03 + ---------------------------------------------------------------- + Total forces( 373) : 0.291889E-06 -0.118270E-03 -0.234991E-02 + atom # 374 + Hellmann-Feynman : -0.171371E-04 0.433659E-06 -0.381165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118421E-09 -0.630168E-06 -0.212405E-03 + Hartree pot. SCF incomplete : -0.460014E-06 -0.214304E-06 0.239749E-05 + Pulay + GGA : 0.159897E-04 0.150405E-04 0.377777E+00 + Van der Waals : 0.838725E-08 -0.418391E-05 0.214464E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.159916E-05 0.104458E-04 -0.338444E-02 + atom # 375 + Hellmann-Feynman : 0.248964E-01 0.143088E-01 0.121033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150372E-04 -0.967811E-05 -0.140883E-03 + Hartree pot. SCF incomplete : 0.190244E-05 0.112160E-05 0.194386E-05 + Pulay + GGA : -0.248472E-01 -0.142546E-01 -0.123944E+00 + Van der Waals : 0.586451E-05 -0.273507E-05 0.824641E-04 + ---------------------------------------------------------------- + Total forces( 375) : 0.419289E-04 0.428998E-04 -0.296695E-02 + atom # 376 + Hellmann-Feynman : -0.110593E-03 0.906842E-01 -0.144701E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.928489E-07 0.513991E-03 0.558190E-02 + Hartree pot. SCF incomplete : -0.180861E-06 -0.425375E-07 -0.173242E-05 + Pulay + GGA : 0.427022E-04 -0.915838E-01 0.145501E+02 + Van der Waals : 0.656734E-04 -0.254182E-03 -0.885086E-01 + ---------------------------------------------------------------- + Total forces( 376) : -0.230565E-05 -0.639819E-03 -0.289278E-02 + atom # 377 + Hellmann-Feynman : 0.828241E-06 -0.167724E-03 0.328348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142997E-06 0.278567E-05 0.208224E-02 + Hartree pot. SCF incomplete : -0.104724E-05 -0.622373E-06 0.254146E-06 + Pulay + GGA : 0.183065E-06 0.176895E-03 -0.335326E+00 + Van der Waals : 0.204242E-05 0.759304E-05 0.268832E-02 + ---------------------------------------------------------------- + Total forces( 377) : 0.186348E-05 0.189268E-04 -0.220707E-02 + atom # 378 + Hellmann-Feynman : 0.117126E-01 0.650932E-02 -0.179927E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176628E-03 0.118207E-03 -0.649107E-02 + Hartree pot. SCF incomplete : -0.190572E-06 -0.899464E-07 0.964362E-06 + Pulay + GGA : -0.115937E-01 -0.648952E-02 0.186045E+01 + Van der Waals : -0.166471E-03 -0.364795E-04 -0.582098E-01 + ---------------------------------------------------------------- + Total forces( 378) : 0.128880E-03 0.101435E-03 -0.352706E-02 + atom # 379 + Hellmann-Feynman : -0.634748E-01 -0.592893E-01 0.190831E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.715269E-04 0.354149E-03 0.523539E-02 + Hartree pot. SCF incomplete : 0.330573E-06 0.954236E-08 -0.144864E-05 + Pulay + GGA : 0.614325E-01 0.560270E-01 -0.191861E+01 + Van der Waals : 0.549517E-04 -0.207360E-04 0.585757E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.205851E-02 -0.292893E-02 0.535162E-01 + atom # 380 + Hellmann-Feynman : -0.181735E-04 -0.988136E-01 0.144600E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165716E-07 0.456877E-03 -0.226413E-02 + Hartree pot. SCF incomplete : 0.213597E-06 -0.350985E-06 -0.182742E-05 + Pulay + GGA : 0.182482E-04 0.941135E-01 -0.145207E+02 + Van der Waals : -0.359119E-04 -0.259467E-04 0.884634E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.356070E-04 -0.426951E-02 0.255246E-01 + atom # 381 + Hellmann-Feynman : -0.598411E-01 0.306776E-01 -0.168149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125545E-04 -0.547983E-05 -0.288421E-05 + Hartree pot. SCF incomplete : -0.364633E-07 -0.142266E-06 0.177737E-06 + Pulay + GGA : 0.597748E-01 -0.306445E-01 0.167172E+00 + Van der Waals : -0.697330E-05 0.343099E-04 0.153859E-03 + ---------------------------------------------------------------- + Total forces( 381) : -0.607460E-04 0.618337E-04 -0.826310E-03 + atom # 382 + Hellmann-Feynman : -0.525693E-01 -0.220160E-01 -0.240300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.802292E-05 0.178843E-04 -0.144374E-02 + Hartree pot. SCF incomplete : 0.217750E-06 0.484172E-06 0.163972E-05 + Pulay + GGA : 0.503036E-01 0.204702E-01 0.210610E+00 + Van der Waals : -0.343541E-05 0.878430E-05 -0.342714E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.227694E-02 -0.151857E-02 -0.345590E-01 + atom # 383 + Hellmann-Feynman : -0.132278E-04 0.338985E-01 -0.663599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.417933E-08 0.102437E-04 -0.214950E-03 + Hartree pot. SCF incomplete : -0.431358E-06 -0.503299E-06 -0.774917E-06 + Pulay + GGA : 0.130387E-04 -0.333875E-01 0.638817E+00 + Van der Waals : -0.164027E-06 -0.123134E-04 -0.331239E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.788595E-06 0.508435E-03 -0.253293E-01 + atom # 384 + Hellmann-Feynman : -0.507946E-01 0.225530E-01 0.426996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961302E-05 0.285161E-05 0.115424E-03 + Hartree pot. SCF incomplete : 0.695698E-05 0.414053E-05 -0.526283E-05 + Pulay + GGA : 0.507942E-01 -0.223358E-01 -0.429260E+00 + Van der Waals : 0.102648E-04 0.762759E-04 -0.372076E-03 + ---------------------------------------------------------------- + Total forces( 384) : 0.264275E-04 0.300488E-03 -0.252619E-02 + atom # 385 + Hellmann-Feynman : -0.373104E-01 0.200728E-01 0.462006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670027E-05 0.153826E-04 0.186529E-03 + Hartree pot. SCF incomplete : -0.679566E-06 0.608154E-06 0.577938E-08 + Pulay + GGA : 0.372127E-01 -0.200641E-01 -0.463344E+00 + Van der Waals : 0.606988E-05 0.391102E-04 -0.226244E-03 + ---------------------------------------------------------------- + Total forces( 385) : -0.990363E-04 0.638190E-04 -0.137816E-02 + atom # 386 + Hellmann-Feynman : -0.203352E-04 -0.998236E-02 -0.390691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.910562E-08 0.185926E-04 -0.106056E-03 + Hartree pot. SCF incomplete : 0.104765E-05 0.253988E-06 0.934904E-07 + Pulay + GGA : 0.187583E-04 0.100403E-01 0.388195E+00 + Van der Waals : 0.588505E-07 0.836949E-04 0.336228E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.479429E-06 0.160455E-03 -0.226618E-02 + atom # 387 + Hellmann-Feynman : 0.266505E-01 0.709570E-01 0.768249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191110E-04 -0.353082E-05 0.240590E-03 + Hartree pot. SCF incomplete : -0.154613E-05 -0.106016E-05 -0.437790E-05 + Pulay + GGA : -0.266495E-01 -0.711700E-01 -0.771156E+00 + Van der Waals : -0.337467E-04 0.862305E-05 0.264311E-03 + ---------------------------------------------------------------- + Total forces( 387) : -0.534274E-04 -0.209007E-03 -0.240656E-02 + atom # 388 + Hellmann-Feynman : -0.276351E-01 0.928173E-02 -0.418968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133304E-04 0.103260E-05 -0.232613E-03 + Hartree pot. SCF incomplete : -0.143736E-04 -0.100727E-05 0.175244E-05 + Pulay + GGA : 0.276380E-01 -0.924483E-02 0.415673E+00 + Van der Waals : -0.216474E-04 0.450627E-04 0.142051E-03 + ---------------------------------------------------------------- + Total forces( 388) : -0.197298E-04 0.819856E-04 -0.338393E-02 + atom # 389 + Hellmann-Feynman : -0.333811E-05 0.411430E-01 0.112394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181623E-07 0.549157E-05 -0.206000E-03 + Hartree pot. SCF incomplete : -0.969329E-06 -0.205850E-05 0.911102E-06 + Pulay + GGA : 0.365346E-05 -0.410012E-01 -0.115389E+00 + Van der Waals : -0.890019E-07 -0.602706E-04 0.642370E-04 + ---------------------------------------------------------------- + Total forces( 389) : -0.761140E-06 0.849199E-04 -0.313630E-02 + atom # 390 + Hellmann-Feynman : 0.117993E-01 0.129715E+00 -0.142428E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133197E-02 0.862662E-03 0.911037E-02 + Hartree pot. SCF incomplete : 0.130730E-06 0.552262E-06 -0.144353E-05 + Pulay + GGA : -0.104218E-01 -0.132413E+00 0.143195E+02 + Van der Waals : 0.214138E-03 0.636524E-03 -0.877291E-01 + ---------------------------------------------------------------- + Total forces( 390) : 0.259761E-03 -0.119748E-02 -0.199453E-02 + atom # 391 + Hellmann-Feynman : -0.130455E-02 0.684488E-01 0.236259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395713E-04 0.320423E-04 0.203673E-02 + Hartree pot. SCF incomplete : -0.128331E-05 0.831775E-07 0.204148E-05 + Pulay + GGA : 0.105881E-02 -0.684528E-01 -0.243689E+00 + Van der Waals : -0.963075E-05 -0.138761E-03 0.269993E-02 + ---------------------------------------------------------------- + Total forces( 391) : -0.217083E-03 -0.110614E-03 -0.269081E-02 + atom # 392 + Hellmann-Feynman : 0.991425E-04 0.458609E-01 -0.184373E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465945E-06 0.128275E-02 -0.742137E-02 + Hartree pot. SCF incomplete : -0.368830E-06 -0.217055E-06 0.191894E-05 + Pulay + GGA : -0.643608E-04 -0.474901E-01 0.190648E+01 + Van der Waals : -0.319808E-04 -0.201945E-03 -0.583716E-01 + ---------------------------------------------------------------- + Total forces( 392) : 0.289801E-05 -0.548586E-03 -0.304680E-02 + atom # 393 + Hellmann-Feynman : -0.443481E-01 -0.146958E+00 0.198037E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.973877E-04 0.256341E-03 0.488245E-02 + Hartree pot. SCF incomplete : 0.163110E-06 -0.214853E-06 -0.180165E-05 + Pulay + GGA : 0.420979E-01 0.140711E+00 -0.198942E+01 + Van der Waals : 0.531796E-04 -0.180195E-04 0.585294E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.209941E-02 -0.600807E-02 0.543504E-01 + atom # 394 + Hellmann-Feynman : -0.996971E-01 -0.124323E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223773E-03 0.656564E-03 -0.118563E-02 + Hartree pot. SCF incomplete : 0.883330E-07 -0.367776E-06 -0.276304E-05 + Pulay + GGA : 0.956820E-01 0.118515E+00 -0.145222E+02 + Van der Waals : -0.627178E-04 -0.408241E-04 0.885184E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.385399E-02 -0.519241E-02 0.260617E-01 + atom # 395 + Hellmann-Feynman : 0.571074E-01 -0.483520E-01 -0.713163E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264525E-04 0.303696E-05 -0.687643E-05 + Hartree pot. SCF incomplete : -0.597175E-07 0.228482E-06 -0.482275E-06 + Pulay + GGA : -0.569838E-01 0.483329E-01 0.706076E-01 + Van der Waals : -0.306135E-04 0.306599E-04 0.762517E-04 + ---------------------------------------------------------------- + Total forces( 395) : 0.664449E-04 0.148103E-04 -0.639800E-03 + atom # 396 + Hellmann-Feynman : -0.259690E-01 -0.508260E-01 -0.207428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.219210E-05 -0.312430E-04 -0.145713E-02 + Hartree pot. SCF incomplete : 0.658199E-06 0.108905E-06 0.116690E-05 + Pulay + GGA : 0.257410E-01 0.488523E-01 0.177719E+00 + Van der Waals : -0.748820E-05 -0.259625E-05 -0.341195E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.232608E-03 -0.200751E-02 -0.345765E-01 + atom # 397 + Hellmann-Feynman : -0.397846E-01 -0.398553E-01 -0.667442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206463E-05 -0.249762E-04 -0.209018E-03 + Hartree pot. SCF incomplete : -0.334508E-06 -0.224645E-06 -0.769507E-06 + Pulay + GGA : 0.382947E-01 0.383762E-01 0.643206E+00 + Van der Waals : -0.757102E-05 0.516461E-05 -0.331042E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.149986E-02 -0.149913E-02 -0.247774E-01 + atom # 398 + Hellmann-Feynman : 0.916354E-01 -0.188793E-01 0.495014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247674E-06 0.742952E-05 0.114958E-03 + Hartree pot. SCF incomplete : 0.151744E-06 -0.382670E-06 0.470380E-06 + Pulay + GGA : -0.913332E-01 0.190868E-01 -0.496396E+00 + Van der Waals : -0.825506E-04 0.456640E-04 -0.393429E-03 + ---------------------------------------------------------------- + Total forces( 398) : 0.219980E-03 0.260160E-03 -0.165968E-02 + atom # 399 + Hellmann-Feynman : 0.173731E-02 0.146646E-01 0.444928E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155919E-04 0.823193E-05 0.176698E-03 + Hartree pot. SCF incomplete : 0.292676E-06 -0.114618E-05 -0.323525E-07 + Pulay + GGA : -0.158016E-02 -0.147155E-01 -0.446261E+00 + Van der Waals : -0.644367E-04 0.496297E-04 -0.135774E-03 + ---------------------------------------------------------------- + Total forces( 399) : 0.108599E-03 0.586954E-05 -0.129196E-02 + atom # 400 + Hellmann-Feynman : -0.531832E-01 0.479773E-01 -0.486795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152410E-04 0.238932E-05 -0.110501E-03 + Hartree pot. SCF incomplete : 0.711749E-06 0.779000E-06 0.426827E-07 + Pulay + GGA : 0.531631E-01 -0.477500E-01 0.484613E+00 + Van der Waals : 0.284896E-04 0.228816E-04 0.404847E-03 + ---------------------------------------------------------------- + Total forces( 400) : 0.243150E-04 0.253252E-03 -0.188828E-02 + atom # 401 + Hellmann-Feynman : -0.607965E-01 0.740683E-01 0.796398E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220502E-04 0.145918E-04 0.337249E-03 + Hartree pot. SCF incomplete : 0.187780E-06 0.530053E-06 -0.118778E-05 + Pulay + GGA : 0.613756E-01 -0.738486E-01 -0.797380E+00 + Van der Waals : 0.124479E-03 0.128041E-03 0.547270E-03 + ---------------------------------------------------------------- + Total forces( 401) : 0.725833E-03 0.362821E-03 -0.987246E-04 + atom # 402 + Hellmann-Feynman : -0.430839E-01 -0.388367E-01 -0.482786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.721675E-05 0.651288E-05 -0.219995E-03 + Hartree pot. SCF incomplete : -0.818469E-05 -0.120626E-04 0.176194E-05 + Pulay + GGA : 0.434175E-01 0.389617E-01 0.480547E+00 + Van der Waals : -0.353221E-04 0.170592E-03 0.228971E-03 + ---------------------------------------------------------------- + Total forces( 402) : 0.297386E-03 0.290047E-03 -0.222851E-02 + atom # 403 + Hellmann-Feynman : -0.238740E-01 0.257020E-01 0.160889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139123E-05 -0.148764E-04 -0.179902E-03 + Hartree pot. SCF incomplete : -0.242051E-05 0.136058E-06 0.142131E-05 + Pulay + GGA : 0.242214E-01 -0.253618E-01 -0.161995E+00 + Van der Waals : -0.189420E-04 0.134210E-03 0.211597E-03 + ---------------------------------------------------------------- + Total forces( 403) : 0.324663E-03 0.459676E-03 -0.107366E-02 + atom # 404 + Hellmann-Feynman : 0.239078E+00 0.374603E+00 -0.145453E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.463146E-03 0.207946E-02 0.467786E-02 + Hartree pot. SCF incomplete : -0.226292E-06 0.125945E-06 -0.123143E-05 + Pulay + GGA : -0.244843E+00 -0.385118E+00 0.146219E+02 + Van der Waals : 0.458176E-02 0.570770E-02 -0.828709E-01 + ---------------------------------------------------------------- + Total forces( 404) : -0.164667E-02 -0.272819E-02 -0.162147E-02 + atom # 405 + Hellmann-Feynman : 0.110035E+00 0.172350E+00 0.270546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205586E-04 -0.100986E-04 0.185122E-02 + Hartree pot. SCF incomplete : -0.603647E-06 -0.152919E-05 0.146665E-05 + Pulay + GGA : -0.109494E+00 -0.172313E+00 -0.276264E+00 + Van der Waals : -0.208784E-03 -0.185021E-03 0.250290E-02 + ---------------------------------------------------------------- + Total forces( 405) : 0.352265E-03 -0.159784E-03 -0.136320E-02 + atom # 406 + Hellmann-Feynman : 0.103113E+00 0.240246E+00 -0.197857E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152133E-02 0.130627E-02 -0.854981E-02 + Hartree pot. SCF incomplete : -0.694965E-06 -0.157277E-06 0.125410E-05 + Pulay + GGA : -0.100873E+00 -0.242356E+00 0.204456E+01 + Van der Waals : -0.225811E-03 0.429497E-03 -0.571469E-01 + ---------------------------------------------------------------- + Total forces( 406) : 0.491637E-03 -0.374041E-03 0.299773E-03 + atom # 407 + Hellmann-Feynman : -0.149609E+00 0.352797E-01 0.198029E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287155E-03 -0.722261E-04 0.488256E-02 + Hartree pot. SCF incomplete : -0.102389E-06 0.249726E-06 -0.180397E-05 + Pulay + GGA : 0.143077E+00 -0.341116E-01 -0.198935E+01 + Van der Waals : 0.501358E-04 -0.141634E-04 0.585266E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.619495E-02 0.108192E-02 0.543471E-01 + atom # 408 + Hellmann-Feynman : -0.111589E+00 -0.643349E-01 0.144125E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.604076E-03 0.307807E-03 -0.968671E-03 + Hartree pot. SCF incomplete : -0.576162E-06 -0.338278E-06 -0.322772E-05 + Pulay + GGA : 0.106080E+00 0.611480E-01 -0.144726E+02 + Van der Waals : -0.986119E-04 -0.111171E-04 0.885397E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.500481E-02 -0.289056E-02 0.274241E-01 + atom # 409 + Hellmann-Feynman : -0.133164E-01 0.736104E-01 -0.712818E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114038E-04 -0.234302E-04 -0.709271E-05 + Hartree pot. SCF incomplete : 0.201054E-06 -0.177352E-06 -0.471322E-06 + Pulay + GGA : 0.133625E-01 -0.734951E-01 0.705721E-01 + Van der Waals : 0.103703E-04 -0.400321E-04 0.775513E-04 + ---------------------------------------------------------------- + Total forces( 409) : 0.453266E-04 0.516215E-04 -0.639749E-03 + atom # 410 + Hellmann-Feynman : -0.119765E+00 -0.691818E-01 -0.210869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127923E-05 -0.741484E-06 -0.147646E-02 + Hartree pot. SCF incomplete : 0.683173E-06 0.390270E-06 0.116962E-05 + Pulay + GGA : 0.116084E+00 0.670139E-01 0.179636E+00 + Van der Waals : -0.834203E-05 -0.522641E-05 -0.340107E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.368972E-02 -0.217348E-02 -0.361094E-01 + atom # 411 + Hellmann-Feynman : -0.298092E-02 -0.177896E-02 -0.666113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166771E-04 -0.926373E-05 -0.205883E-03 + Hartree pot. SCF incomplete : -0.495787E-06 -0.286343E-06 -0.606880E-06 + Pulay + GGA : 0.196952E-02 0.116582E-02 0.638870E+00 + Van der Waals : -0.355068E-04 -0.207193E-04 -0.348532E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.106408E-02 -0.643409E-03 -0.277983E-01 + atom # 412 + Hellmann-Feynman : 0.294450E-01 0.888338E-01 0.495045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568970E-05 -0.304418E-05 0.114315E-03 + Hartree pot. SCF incomplete : -0.268381E-06 0.209082E-06 0.470040E-06 + Pulay + GGA : -0.291192E-01 -0.886771E-01 -0.496441E+00 + Van der Waals : -0.337833E-05 -0.832626E-04 -0.384192E-03 + ---------------------------------------------------------------- + Total forces( 412) : 0.327829E-03 0.706176E-04 -0.166605E-02 + atom # 413 + Hellmann-Feynman : 0.367913E-02 0.210067E-02 0.448801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307944E-05 0.229304E-05 0.207148E-03 + Hartree pot. SCF incomplete : -0.106564E-05 -0.636743E-06 0.360202E-05 + Pulay + GGA : -0.361501E-02 -0.206380E-02 -0.450077E+00 + Van der Waals : 0.205435E-04 0.137694E-04 -0.252442E-03 + ---------------------------------------------------------------- + Total forces( 413) : 0.866769E-04 0.522992E-04 -0.131714E-02 + atom # 414 + Hellmann-Feynman : 0.396182E-01 0.229202E-01 -0.505195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.890283E-05 0.559135E-05 -0.126095E-03 + Hartree pot. SCF incomplete : -0.258142E-07 -0.117416E-07 0.314410E-05 + Pulay + GGA : -0.395559E-01 -0.228835E-01 0.503223E+00 + Van der Waals : 0.743675E-05 0.787875E-05 0.468861E-03 + ---------------------------------------------------------------- + Total forces( 414) : 0.785433E-04 0.501448E-04 -0.162636E-02 + atom # 415 + Hellmann-Feynman : 0.337220E-01 -0.898048E-01 0.796465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224570E-04 0.123526E-04 0.335195E-03 + Hartree pot. SCF incomplete : 0.555206E-06 -0.109176E-06 -0.118986E-05 + Pulay + GGA : -0.332469E-01 0.901759E-01 -0.797423E+00 + Van der Waals : 0.167925E-03 0.941032E-04 0.542702E-03 + ---------------------------------------------------------------- + Total forces( 415) : 0.666033E-03 0.477497E-03 -0.809851E-04 + atom # 416 + Hellmann-Feynman : -0.161909E-01 -0.932149E-02 -0.487793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148290E-04 0.851928E-05 -0.233613E-03 + Hartree pot. SCF incomplete : -0.674453E-06 -0.310317E-06 0.209387E-05 + Pulay + GGA : 0.169568E-01 0.974502E-02 0.486358E+00 + Van der Waals : 0.189176E-04 0.309709E-04 0.285640E-03 + ---------------------------------------------------------------- + Total forces( 416) : 0.799041E-03 0.462716E-03 -0.138125E-02 + atom # 417 + Hellmann-Feynman : 0.613330E-01 0.354351E-01 0.787060E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205674E-04 0.125541E-04 -0.165301E-03 + Hartree pot. SCF incomplete : 0.162371E-05 0.974740E-06 0.252904E-05 + Pulay + GGA : -0.601723E-01 -0.347957E-01 -0.782909E-01 + Van der Waals : -0.894391E-05 0.314499E-04 0.299151E-03 + ---------------------------------------------------------------- + Total forces( 417) : 0.117396E-02 0.684353E-03 0.551510E-03 + atom # 418 + Hellmann-Feynman : 0.443972E+00 0.195615E-01 -0.145446E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150536E-02 -0.136939E-02 0.469469E-02 + Hartree pot. SCF incomplete : -0.977401E-08 -0.237944E-06 -0.120342E-05 + Pulay + GGA : -0.455841E+00 -0.192091E-01 0.146213E+02 + Van der Waals : 0.718178E-02 0.973279E-03 -0.829618E-01 + ---------------------------------------------------------------- + Total forces( 418) : -0.318207E-02 -0.438882E-04 -0.160973E-02 + atom # 419 + Hellmann-Feynman : 0.969194E-01 0.558172E-01 0.355271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.951286E-04 0.550750E-04 0.204119E-02 + Hartree pot. SCF incomplete : -0.108541E-05 -0.649368E-06 -0.695324E-06 + Pulay + GGA : -0.979354E-01 -0.563985E-01 -0.361879E+00 + Van der Waals : -0.222771E-03 -0.108163E-03 0.241552E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.114476E-02 -0.635100E-03 -0.215158E-02 + atom # 420 + Hellmann-Feynman : 0.798816E+00 0.460905E+00 -0.120635E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.380349E-04 0.426535E-04 -0.478683E-02 + Hartree pot. SCF incomplete : -0.680604E-06 -0.394557E-06 0.119166E-05 + Pulay + GGA : -0.803946E+00 -0.463900E+00 0.126057E+01 + Van der Waals : 0.975883E-03 0.608700E-03 -0.539804E-01 + ---------------------------------------------------------------- + Total forces( 420) : -0.411716E-02 -0.234406E-02 -0.454472E-02 + atom # 421 + Hellmann-Feynman : -0.146254E+00 0.845487E-01 0.195928E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327963E-03 -0.208112E-03 0.485710E-02 + Hartree pot. SCF incomplete : -0.151633E-06 0.148580E-06 -0.133670E-05 + Pulay + GGA : 0.139925E+00 -0.808973E-01 -0.197049E+01 + Van der Waals : 0.502364E-04 -0.290845E-04 0.584884E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.595166E-02 0.341442E-02 0.521368E-01 + atom # 422 + Hellmann-Feynman : -0.892478E-01 0.515895E-01 0.146376E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470807E-03 -0.312661E-03 0.623186E-03 + Hartree pot. SCF incomplete : -0.233704E-07 0.315531E-06 -0.331462E-05 + Pulay + GGA : 0.853703E-01 -0.493526E-01 -0.146944E+02 + Van der Waals : -0.710754E-04 0.412241E-04 0.885896E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.347778E-02 0.196578E-02 0.323809E-01 + atom # 423 + Hellmann-Feynman : 0.110949E-01 -0.636503E-02 -0.510706E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262437E-04 0.156288E-04 -0.134140E-04 + Hartree pot. SCF incomplete : -0.271186E-06 -0.477845E-06 0.505564E-06 + Pulay + GGA : -0.111003E-01 0.637033E-02 0.503968E-01 + Van der Waals : 0.391072E-04 -0.230573E-04 0.789268E-04 + ---------------------------------------------------------------- + Total forces( 423) : 0.712356E-05 -0.261377E-05 -0.607811E-03 + atom # 424 + Hellmann-Feynman : -0.733993E-01 0.293555E-01 -0.185491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191433E-04 -0.593164E-05 -0.147373E-02 + Hartree pot. SCF incomplete : 0.494517E-06 0.293114E-06 0.624120E-06 + Pulay + GGA : 0.699899E-01 -0.287942E-01 0.154204E+00 + Van der Waals : -0.359841E-05 -0.300669E-05 -0.339772E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.343165E-02 0.552725E-03 -0.361581E-01 + atom # 425 + Hellmann-Feynman : -0.787963E-01 0.453954E-01 -0.726058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243345E-07 0.311540E-06 -0.215609E-03 + Hartree pot. SCF incomplete : -0.170453E-07 -0.296223E-06 -0.226522E-05 + Pulay + GGA : 0.758001E-01 -0.436981E-01 0.697072E+00 + Van der Waals : -0.157134E-04 0.855255E-05 -0.347240E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.301187E-02 0.170590E-02 -0.295517E-01 + atom # 426 + Hellmann-Feynman : 0.822057E-01 -0.475124E-01 0.512837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.860741E-05 0.493083E-05 0.125361E-03 + Hartree pot. SCF incomplete : 0.127632E-05 0.393142E-06 -0.253057E-07 + Pulay + GGA : -0.817925E-01 0.472747E-01 -0.514183E+00 + Van der Waals : -0.240657E-05 0.604852E-05 -0.420881E-03 + ---------------------------------------------------------------- + Total forces( 426) : 0.403378E-03 -0.226357E-03 -0.164127E-02 + atom # 427 + Hellmann-Feynman : -0.313848E-01 0.160452E-01 0.490770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236171E-05 0.748335E-05 0.208947E-03 + Hartree pot. SCF incomplete : -0.114739E-06 0.505921E-06 -0.336824E-07 + Pulay + GGA : 0.314017E-01 -0.161012E-01 -0.491999E+00 + Van der Waals : 0.547720E-04 -0.152006E-04 -0.180596E-03 + ---------------------------------------------------------------- + Total forces( 427) : 0.738595E-04 -0.632115E-04 -0.120074E-02 + atom # 428 + Hellmann-Feynman : -0.363526E-01 0.208981E-01 -0.526607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985484E-05 0.582958E-05 -0.132714E-03 + Hartree pot. SCF incomplete : -0.145903E-05 -0.151887E-06 0.200984E-05 + Pulay + GGA : 0.363974E-01 -0.209211E-01 0.524463E+00 + Van der Waals : 0.454334E-04 -0.229587E-04 0.482776E-03 + ---------------------------------------------------------------- + Total forces( 428) : 0.788683E-04 -0.402755E-04 -0.179207E-02 + atom # 429 + Hellmann-Feynman : -0.403872E-01 0.232012E-01 0.816303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169969E-05 0.570931E-06 0.255575E-03 + Hartree pot. SCF incomplete : -0.345549E-06 0.305362E-06 -0.223217E-05 + Pulay + GGA : 0.400786E-01 -0.230222E-01 -0.816258E+00 + Van der Waals : 0.227543E-03 -0.128200E-03 0.486039E-03 + ---------------------------------------------------------------- + Total forces( 429) : -0.830969E-04 0.517239E-04 0.783944E-03 + atom # 430 + Hellmann-Feynman : 0.606618E-01 -0.136637E-01 -0.498100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186824E-04 -0.182451E-04 -0.230379E-03 + Hartree pot. SCF incomplete : -0.443030E-05 -0.658167E-06 0.678839E-06 + Pulay + GGA : -0.601036E-01 0.136827E-01 0.497036E+00 + Van der Waals : 0.629535E-05 0.117090E-04 0.316858E-03 + ---------------------------------------------------------------- + Total forces( 430) : 0.578712E-03 0.117375E-04 -0.977447E-03 + atom # 431 + Hellmann-Feynman : -0.396260E-01 0.228521E-01 0.133415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274393E-04 -0.163406E-04 -0.153913E-03 + Hartree pot. SCF incomplete : -0.106067E-05 0.255627E-06 0.114457E-05 + Pulay + GGA : 0.399294E-01 -0.230270E-01 -0.132064E+00 + Van der Waals : 0.880616E-04 -0.442579E-04 0.154744E-03 + ---------------------------------------------------------------- + Total forces( 431) : 0.417910E-03 -0.235244E-03 0.135217E-02 + atom # 432 + Hellmann-Feynman : 0.999140E+00 -0.576489E+00 -0.136418E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.528398E-02 -0.300780E-02 0.598444E-02 + Hartree pot. SCF incomplete : -0.864439E-06 0.369163E-06 -0.149852E-05 + Pulay + GGA : -0.101020E+01 0.582884E+00 0.137187E+02 + Van der Waals : 0.979940E-02 -0.566487E-02 -0.794067E-01 + ---------------------------------------------------------------- + Total forces( 432) : 0.402300E-02 -0.227705E-02 0.344552E-02 + atom # 433 + Hellmann-Feynman : -0.263066E+00 -0.784279E-01 0.255381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.966232E-04 -0.163841E-03 0.203523E-02 + Hartree pot. SCF incomplete : 0.278083E-06 0.666730E-06 0.163847E-05 + Pulay + GGA : 0.261379E+00 0.786598E-01 -0.260478E+00 + Van der Waals : 0.457088E-03 0.767037E-04 0.289922E-02 + ---------------------------------------------------------------- + Total forces( 433) : -0.132646E-02 0.145371E-03 -0.161073E-03 + atom # 434 + Hellmann-Feynman : 0.945169E-01 -0.547389E-01 -0.247057E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121769E-02 -0.691569E-03 -0.128598E-01 + Hartree pot. SCF incomplete : -0.112093E-07 -0.424551E-06 -0.515256E-06 + Pulay + GGA : -0.100971E+00 0.584398E-01 0.252322E+01 + Van der Waals : 0.311514E-02 -0.178658E-02 -0.424612E-01 + ---------------------------------------------------------------- + Total forces( 434) : -0.212167E-02 0.122230E-02 -0.266768E-02 + atom # 435 + Hellmann-Feynman : -0.197940E-01 0.848430E-01 0.190825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.359012E-03 -0.143485E-03 0.523538E-02 + Hartree pot. SCF incomplete : -0.554554E-07 0.206023E-06 -0.995355E-06 + Pulay + GGA : 0.179914E-01 -0.814473E-01 -0.191854E+01 + Van der Waals : 0.331843E-04 -0.365298E-04 0.585722E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.141044E-02 0.321589E-02 0.535110E-01 + atom # 436 + Hellmann-Feynman : -0.579289E-01 0.148620E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.492374E-03 -0.583023E-03 -0.118554E-02 + Hartree pot. SCF incomplete : -0.108304E-06 0.416855E-06 -0.290472E-05 + Pulay + GGA : 0.549116E-01 -0.142240E+00 -0.145221E+02 + Van der Waals : -0.814615E-04 0.761462E-04 0.885204E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.260647E-02 0.587341E-02 0.260649E-01 + atom # 437 + Hellmann-Feynman : 0.564391E-01 0.364060E-01 -0.168230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118791E-04 -0.699075E-05 -0.311848E-05 + Hartree pot. SCF incomplete : -0.584857E-06 -0.805735E-07 0.965724E-06 + Pulay + GGA : -0.563757E-01 -0.363632E-01 0.167251E+00 + Van der Waals : 0.315909E-04 -0.118896E-04 0.155865E-03 + ---------------------------------------------------------------- + Total forces( 437) : 0.825603E-04 0.237810E-04 -0.824885E-03 + atom # 438 + Hellmann-Feynman : -0.121642E-01 0.697364E-02 -0.160755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279723E-04 0.160675E-04 -0.145993E-02 + Hartree pot. SCF incomplete : 0.281473E-06 0.228585E-06 0.391571E-06 + Pulay + GGA : 0.116406E-01 -0.671608E-02 0.133848E+00 + Van der Waals : -0.450080E-05 0.242891E-05 -0.340750E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.555731E-03 0.276282E-03 -0.317741E-01 + atom # 439 + Hellmann-Feynman : -0.146357E-01 0.543435E-01 -0.667388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212455E-04 0.149424E-04 -0.209553E-03 + Hartree pot. SCF incomplete : -0.204369E-06 -0.220598E-06 -0.166268E-05 + Pulay + GGA : 0.141256E-01 -0.523591E-01 0.643153E+00 + Van der Waals : 0.714127E-05 0.389288E-05 -0.330139E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.524364E-03 0.200300E-02 -0.247761E-01 + atom # 440 + Hellmann-Feynman : 0.448449E-01 0.326828E-01 0.426998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.370528E-05 -0.971568E-05 0.114252E-03 + Hartree pot. SCF incomplete : 0.103436E-05 0.967769E-06 -0.371806E-06 + Pulay + GGA : -0.446709E-01 -0.327786E-01 -0.429283E+00 + Van der Waals : 0.640304E-04 -0.564340E-04 -0.362376E-03 + ---------------------------------------------------------------- + Total forces( 440) : 0.235315E-03 -0.160965E-03 -0.253405E-02 + atom # 441 + Hellmann-Feynman : 0.309428E-01 -0.179072E-01 0.505284E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123706E-04 -0.724200E-05 0.198820E-03 + Hartree pot. SCF incomplete : -0.103348E-05 -0.509634E-06 0.152985E-05 + Pulay + GGA : -0.309715E-01 0.179296E-01 -0.506654E+00 + Van der Waals : 0.629827E-04 -0.367839E-04 -0.235463E-03 + ---------------------------------------------------------------- + Total forces( 441) : 0.456183E-04 -0.221991E-04 -0.140580E-02 + atom # 442 + Hellmann-Feynman : 0.680585E-01 0.219525E-01 -0.486741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660579E-05 -0.145430E-04 -0.111620E-03 + Hartree pot. SCF incomplete : -0.502983E-06 -0.347168E-06 0.190585E-05 + Pulay + GGA : -0.678520E-01 -0.220385E-01 0.484549E+00 + Van der Waals : 0.447566E-05 -0.394601E-04 0.411648E-03 + ---------------------------------------------------------------- + Total forces( 442) : 0.203833E-03 -0.140396E-03 -0.189028E-02 + atom # 443 + Hellmann-Feynman : 0.481343E-01 -0.585388E-01 0.768263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.579441E-05 0.181868E-04 0.241542E-03 + Hartree pot. SCF incomplete : 0.952923E-07 -0.686850E-06 -0.211728E-05 + Pulay + GGA : -0.483655E-01 0.586995E-01 -0.771152E+00 + Van der Waals : 0.568770E-04 -0.374730E-05 0.256854E-03 + ---------------------------------------------------------------- + Total forces( 443) : -0.168434E-03 0.174491E-03 -0.239297E-02 + atom # 444 + Hellmann-Feynman : -0.125511E-01 0.718854E-02 -0.498820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137739E-04 0.645282E-05 -0.218773E-03 + Hartree pot. SCF incomplete : -0.445202E-06 -0.329264E-06 0.156524E-05 + Pulay + GGA : 0.127309E-01 -0.727146E-02 0.496334E+00 + Van der Waals : 0.152752E-03 -0.914486E-04 0.290685E-03 + ---------------------------------------------------------------- + Total forces( 444) : 0.318371E-03 -0.168245E-03 -0.241250E-02 + atom # 445 + Hellmann-Feynman : 0.341114E-01 0.780065E-02 0.160949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143917E-04 0.872447E-05 -0.181447E-03 + Hartree pot. SCF incomplete : 0.118425E-05 0.723620E-06 0.129949E-05 + Pulay + GGA : -0.339892E-01 -0.822470E-02 -0.162069E+00 + Van der Waals : 0.115928E-03 -0.666347E-04 0.230720E-03 + ---------------------------------------------------------------- + Total forces( 445) : 0.224904E-03 -0.481237E-03 -0.106970E-02 + atom # 446 + Hellmann-Feynman : 0.106256E+00 -0.751452E-01 -0.142422E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135174E-02 0.783436E-03 0.908131E-02 + Hartree pot. SCF incomplete : 0.102082E-06 -0.956338E-06 -0.708132E-06 + Pulay + GGA : -0.109277E+00 0.752349E-01 0.143189E+02 + Van der Waals : 0.486804E-03 -0.468432E-03 -0.877845E-01 + ---------------------------------------------------------------- + Total forces( 446) : -0.118302E-02 0.403818E-03 -0.198221E-02 + atom # 447 + Hellmann-Feynman : 0.157273E+00 -0.909149E-01 0.218657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232096E-03 0.134501E-03 0.174553E-02 + Hartree pot. SCF incomplete : -0.126172E-05 -0.530795E-06 -0.716674E-06 + Pulay + GGA : -0.157629E+00 0.911190E-01 -0.224187E+00 + Van der Waals : -0.632899E-04 0.445373E-04 0.258970E-02 + ---------------------------------------------------------------- + Total forces( 447) : -0.652385E-03 0.382652E-03 -0.119542E-02 + atom # 448 + Hellmann-Feynman : 0.156814E+00 -0.209423E+00 -0.197881E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186432E-02 0.664152E-03 -0.851554E-02 + Hartree pot. SCF incomplete : -0.398387E-07 0.938994E-07 0.429227E-06 + Pulay + GGA : -0.159721E+00 0.208585E+00 0.204481E+01 + Van der Waals : 0.432820E-03 -0.504357E-04 -0.571556E-01 + ---------------------------------------------------------------- + Total forces( 448) : -0.610325E-03 -0.224335E-03 0.331358E-03 + atom # 449 + Hellmann-Feynman : 0.543229E-01 0.315282E-01 0.201022E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132153E-03 0.575379E-04 0.540006E-02 + Hartree pot. SCF incomplete : 0.376191E-06 0.226072E-06 -0.907095E-06 + Pulay + GGA : -0.522285E-01 -0.303228E-01 -0.201566E+01 + Van der Waals : 0.229499E-04 -0.320729E-04 0.586190E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.224984E-02 0.123105E-02 0.585705E-01 + atom # 450 + Hellmann-Feynman : -0.868745E-01 0.138344E+00 0.142294E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204038E-03 -0.328759E-03 -0.269629E-02 + Hartree pot. SCF incomplete : -0.711647E-07 0.365586E-06 -0.894892E-06 + Pulay + GGA : 0.834737E-01 -0.134038E+00 -0.143003E+02 + Van der Waals : -0.493291E-04 0.517628E-04 0.884568E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.324613E-02 0.402964E-02 0.148105E-01 + atom # 451 + Hellmann-Feynman : 0.537130E-01 0.310267E-01 -0.157594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355289E-05 0.296185E-05 0.113886E-04 + Hartree pot. SCF incomplete : -0.102512E-05 -0.595380E-06 0.120557E-05 + Pulay + GGA : -0.535784E-01 -0.309474E-01 0.156686E+00 + Van der Waals : -0.835598E-05 -0.574013E-05 0.120752E-03 + ---------------------------------------------------------------- + Total forces( 451) : 0.128795E-03 0.759991E-04 -0.774224E-03 + atom # 452 + Hellmann-Feynman : 0.714970E-02 0.566073E-01 -0.240197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194071E-04 -0.195748E-05 -0.144384E-02 + Hartree pot. SCF incomplete : 0.656108E-06 0.815344E-07 0.120289E-05 + Pulay + GGA : -0.732243E-02 -0.539361E-01 0.210511E+00 + Van der Waals : 0.929518E-05 -0.159249E-05 -0.342649E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.143376E-03 0.266771E-02 -0.345553E-01 + atom # 453 + Hellmann-Feynman : 0.257924E-01 0.152973E-01 -0.659752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135049E-05 0.533117E-05 -0.208622E-03 + Hartree pot. SCF incomplete : -0.312784E-06 -0.179205E-06 -0.172924E-05 + Pulay + GGA : -0.250362E-01 -0.148695E-01 0.638363E+00 + Van der Waals : 0.227456E-04 0.127613E-04 -0.329819E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.779979E-03 0.445748E-03 -0.219294E-01 + atom # 454 + Hellmann-Feynman : 0.556017E-01 0.321566E-01 0.407798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135209E-04 0.779002E-05 0.549740E-04 + Hartree pot. SCF incomplete : -0.208739E-05 -0.121178E-05 0.327182E-06 + Pulay + GGA : -0.555427E-01 -0.321069E-01 -0.410429E+00 + Van der Waals : 0.121998E-04 0.580473E-06 -0.345834E-03 + ---------------------------------------------------------------- + Total forces( 454) : 0.826793E-04 0.568704E-04 -0.292138E-02 + atom # 455 + Hellmann-Feynman : 0.359814E-01 0.223242E-01 0.461961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159654E-04 -0.123835E-05 0.186312E-03 + Hartree pot. SCF incomplete : 0.184193E-06 -0.362435E-06 0.377258E-06 + Pulay + GGA : -0.359288E-01 -0.222355E-01 -0.463302E+00 + Van der Waals : 0.315777E-04 -0.289690E-04 -0.224020E-03 + ---------------------------------------------------------------- + Total forces( 455) : 0.100292E-03 0.580875E-04 -0.137865E-02 + atom # 456 + Hellmann-Feynman : 0.592735E-01 -0.374513E-01 -0.414928E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287063E-05 -0.219871E-05 -0.116656E-03 + Hartree pot. SCF incomplete : -0.983885E-06 -0.923052E-06 0.155812E-05 + Pulay + GGA : -0.591174E-01 0.373977E-01 0.412677E+00 + Van der Waals : 0.196799E-04 0.238203E-04 0.376719E-03 + ---------------------------------------------------------------- + Total forces( 456) : 0.177681E-03 -0.328862E-04 -0.198997E-02 + atom # 457 + Hellmann-Feynman : -0.174115E-02 -0.102643E-02 0.579798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145815E-04 0.781553E-05 0.359570E-03 + Hartree pot. SCF incomplete : -0.191566E-05 -0.110992E-05 -0.318904E-05 + Pulay + GGA : 0.193654E-02 0.117346E-02 -0.582940E+00 + Van der Waals : 0.523459E-04 0.149016E-04 0.247040E-03 + ---------------------------------------------------------------- + Total forces( 457) : 0.260399E-03 0.168641E-03 -0.253856E-02 + atom # 458 + Hellmann-Feynman : 0.217685E-01 0.193758E-01 -0.419003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559800E-05 -0.136941E-04 -0.232530E-03 + Hartree pot. SCF incomplete : -0.304232E-05 -0.347666E-05 0.106201E-05 + Pulay + GGA : -0.217545E-01 -0.193423E-01 0.415702E+00 + Van der Waals : 0.621151E-04 -0.181863E-04 0.147065E-03 + ---------------------------------------------------------------- + Total forces( 458) : 0.674296E-04 -0.176941E-05 -0.338566E-02 + atom # 459 + Hellmann-Feynman : 0.300164E-01 -0.155853E-01 0.193563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134397E-04 0.122098E-04 -0.169317E-03 + Hartree pot. SCF incomplete : -0.551095E-06 -0.134750E-05 0.108209E-05 + Pulay + GGA : -0.298871E-01 0.155990E-01 -0.196295E+00 + Van der Waals : 0.306033E-04 0.304057E-04 -0.385821E-04 + ---------------------------------------------------------------- + Total forces( 459) : 0.172883E-03 0.550527E-04 -0.293871E-02 + atom # 460 + Hellmann-Feynman : 0.109897E+00 0.634636E-01 -0.142871E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.212932E-03 0.163625E-03 0.607154E-02 + Hartree pot. SCF incomplete : -0.244266E-06 -0.159469E-06 -0.104615E-05 + Pulay + GGA : -0.110487E+00 -0.637684E-01 0.143673E+02 + Van der Waals : 0.105938E-03 0.657814E-05 -0.885666E-01 + ---------------------------------------------------------------- + Total forces( 460) : -0.271141E-03 -0.134682E-03 -0.235658E-02 + atom # 461 + Hellmann-Feynman : 0.600299E-01 -0.332658E-01 0.236250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.899919E-05 -0.502294E-04 0.203790E-02 + Hartree pot. SCF incomplete : 0.238350E-06 -0.104457E-06 0.156948E-05 + Pulay + GGA : -0.599474E-01 0.335070E-01 -0.243666E+00 + Van der Waals : -0.944291E-04 0.801722E-04 0.268701E-02 + ---------------------------------------------------------------- + Total forces( 461) : -0.274535E-05 0.271020E-03 -0.268889E-02 + atom # 462 + Hellmann-Feynman : 0.477015E-02 0.195240E-01 -0.189913E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773874E-03 0.357492E-03 -0.657275E-02 + Hartree pot. SCF incomplete : -0.173666E-06 0.194431E-07 0.673975E-06 + Pulay + GGA : -0.578093E-02 -0.196153E-01 0.196051E+01 + Van der Waals : -0.372016E-04 0.189850E-03 -0.582778E-01 + ---------------------------------------------------------------- + Total forces( 462) : -0.274280E-03 0.456139E-03 -0.346162E-02 + atom # 463 + Hellmann-Feynman : 0.634744E-01 -0.592942E-01 0.190830E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714912E-04 0.354192E-03 0.523535E-02 + Hartree pot. SCF incomplete : 0.149502E-06 -0.146854E-06 -0.998021E-06 + Pulay + GGA : -0.614316E-01 0.560321E-01 -0.191860E+01 + Van der Waals : 0.252317E-04 -0.209534E-04 0.585744E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.213967E-02 -0.292905E-02 0.535141E-01 + atom # 464 + Hellmann-Feynman : 0.762328E-01 -0.144213E+00 0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147204E-03 0.279556E-03 -0.269634E-02 + Hartree pot. SCF incomplete : 0.276127E-06 -0.244372E-06 -0.909707E-06 + Pulay + GGA : -0.742052E-01 0.139112E+00 -0.143004E+02 + Van der Waals : -0.162161E-04 -0.347304E-05 0.884563E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.186442E-02 -0.482564E-02 0.148164E-01 + atom # 465 + Hellmann-Feynman : 0.598313E-01 0.306806E-01 -0.168150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125494E-04 -0.547153E-05 -0.289085E-05 + Hartree pot. SCF incomplete : -0.387703E-06 -0.480933E-06 0.980571E-06 + Pulay + GGA : -0.597648E-01 -0.306475E-01 0.167172E+00 + Van der Waals : 0.679052E-05 0.343204E-04 0.153804E-03 + ---------------------------------------------------------------- + Total forces( 465) : 0.603507E-04 0.614889E-04 -0.825809E-03 + atom # 466 + Hellmann-Feynman : 0.525619E-01 -0.220328E-01 -0.240300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801424E-05 0.178887E-04 -0.144374E-02 + Hartree pot. SCF incomplete : 0.389837E-06 0.515379E-06 0.119950E-05 + Pulay + GGA : -0.502996E-01 0.204868E-01 0.210612E+00 + Van der Waals : 0.359060E-05 0.876596E-05 -0.342748E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.227425E-02 -0.151880E-02 -0.345588E-01 + atom # 467 + Hellmann-Feynman : 0.261506E-01 0.146847E-01 -0.659836E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497139E-05 -0.666655E-06 -0.208517E-03 + Hartree pot. SCF incomplete : -0.307493E-06 -0.186527E-06 -0.174609E-05 + Pulay + GGA : -0.253729E-01 -0.142886E-01 0.638444E+00 + Van der Waals : 0.225606E-04 0.135815E-04 -0.330463E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.804939E-03 0.408876E-03 -0.219330E-01 + atom # 468 + Hellmann-Feynman : 0.507667E-01 0.225384E-01 0.426986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.963171E-05 0.284277E-05 0.115452E-03 + Hartree pot. SCF incomplete : 0.136265E-05 0.410777E-06 -0.384821E-06 + Pulay + GGA : -0.507764E-01 -0.223166E-01 -0.429257E+00 + Van der Waals : -0.111284E-04 0.760526E-04 -0.372778E-03 + ---------------------------------------------------------------- + Total forces( 468) : -0.290828E-04 0.301134E-03 -0.252850E-02 + atom # 469 + Hellmann-Feynman : 0.373193E-01 0.200616E-01 0.461978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.669659E-05 0.153752E-04 0.186530E-03 + Hartree pot. SCF incomplete : -0.259328E-06 0.358953E-06 0.406060E-06 + Pulay + GGA : -0.372204E-01 -0.200526E-01 -0.463317E+00 + Van der Waals : -0.650649E-05 0.389761E-04 -0.226314E-03 + ---------------------------------------------------------------- + Total forces( 469) : 0.987603E-04 0.636877E-04 -0.137861E-02 + atom # 470 + Hellmann-Feynman : -0.284520E-02 0.701164E-01 -0.414972E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210822E-06 0.401096E-05 -0.115672E-03 + Hartree pot. SCF incomplete : -0.134297E-05 -0.391438E-06 0.158440E-05 + Pulay + GGA : 0.286619E-02 -0.699431E-01 0.412723E+00 + Van der Waals : 0.354031E-04 0.159225E-05 0.374868E-03 + ---------------------------------------------------------------- + Total forces( 470) : 0.548396E-04 0.178563E-03 -0.198833E-02 + atom # 471 + Hellmann-Feynman : -0.266335E-01 0.709611E-01 0.768242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191235E-04 -0.351863E-05 0.240566E-03 + Hartree pot. SCF incomplete : -0.572322E-06 0.421066E-06 -0.207233E-05 + Pulay + GGA : 0.266350E-01 -0.711756E-01 -0.771151E+00 + Van der Waals : 0.347227E-04 0.100067E-04 0.265076E-03 + ---------------------------------------------------------------- + Total forces( 471) : 0.548057E-04 -0.207569E-03 -0.240562E-02 + atom # 472 + Hellmann-Feynman : 0.276520E-01 0.927470E-02 -0.418960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133409E-04 0.104517E-05 -0.232641E-03 + Hartree pot. SCF incomplete : -0.449050E-05 -0.887804E-06 0.110359E-05 + Pulay + GGA : -0.276349E-01 -0.923817E-02 0.415666E+00 + Van der Waals : 0.218564E-04 0.444306E-04 0.142210E-03 + ---------------------------------------------------------------- + Total forces( 472) : 0.211412E-04 0.811156E-04 -0.338336E-02 + atom # 473 + Hellmann-Feynman : 0.145697E-02 0.338465E-01 0.193577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186718E-04 0.355971E-05 -0.169725E-03 + Hartree pot. SCF incomplete : -0.143339E-05 0.199866E-06 0.110831E-05 + Pulay + GGA : -0.141561E-02 -0.336827E-01 -0.196305E+00 + Van der Waals : 0.559842E-04 -0.180705E-04 -0.457308E-04 + ---------------------------------------------------------------- + Total forces( 473) : 0.114577E-03 0.149527E-03 -0.294146E-02 + atom # 474 + Hellmann-Feynman : -0.120336E-01 0.129576E+00 -0.142429E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133178E-02 0.860966E-03 0.911025E-02 + Hartree pot. SCF incomplete : -0.800271E-06 0.563789E-06 -0.730098E-06 + Pulay + GGA : 0.105507E-01 -0.132238E+00 0.143195E+02 + Van der Waals : -0.110632E-03 0.601799E-03 -0.877638E-01 + ---------------------------------------------------------------- + Total forces( 474) : -0.262553E-03 -0.119860E-02 -0.199813E-02 + atom # 475 + Hellmann-Feynman : 0.131214E-02 0.684466E-01 0.236286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.398017E-04 0.320579E-04 0.203665E-02 + Hartree pot. SCF incomplete : 0.164229E-07 0.277332E-06 0.159718E-05 + Pulay + GGA : -0.106317E-02 -0.684503E-01 -0.243717E+00 + Van der Waals : 0.120522E-04 -0.138844E-03 0.270273E-02 + ---------------------------------------------------------------- + Total forces( 475) : 0.221245E-03 -0.110142E-03 -0.268957E-02 + atom # 476 + Hellmann-Feynman : 0.194690E-01 -0.597624E-02 -0.189923E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679965E-03 0.511337E-03 -0.656872E-02 + Hartree pot. SCF incomplete : -0.590732E-07 -0.177120E-06 0.692844E-06 + Pulay + GGA : -0.199978E-01 0.509306E-02 0.196060E+01 + Van der Waals : 0.958593E-04 -0.573481E-04 -0.582736E-01 + ---------------------------------------------------------------- + Total forces( 476) : 0.246943E-03 -0.429369E-03 -0.347167E-02 + atom # 477 + Hellmann-Feynman : 0.556846E-06 -0.168713E+00 0.195937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110382E-07 0.359457E-03 0.485694E-02 + Hartree pot. SCF incomplete : 0.614476E-07 -0.209087E-06 -0.134408E-05 + Pulay + GGA : -0.576095E-06 0.161401E+00 -0.197058E+01 + Van der Waals : 0.397912E-04 -0.102155E-04 0.584915E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.398445E-04 -0.696286E-02 0.521421E-01 + atom # 478 + Hellmann-Feynman : 0.996499E-01 -0.124329E+00 0.144609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223744E-03 0.656556E-03 -0.118563E-02 + Hartree pot. SCF incomplete : 0.299172E-06 -0.298960E-06 -0.290440E-05 + Pulay + GGA : -0.956360E-01 0.118521E+00 -0.145221E+02 + Van der Waals : -0.111875E-04 -0.417073E-04 0.885193E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.377922E-02 -0.519361E-02 0.260630E-01 + atom # 479 + Hellmann-Feynman : 0.186630E-04 0.128738E-01 -0.511455E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131139E-07 -0.292539E-04 -0.132450E-04 + Hartree pot. SCF incomplete : -0.551176E-06 0.474815E-08 0.520114E-06 + Pulay + GGA : -0.186099E-04 -0.128816E-01 0.504722E-01 + Van der Waals : -0.290632E-07 0.466506E-04 0.754416E-04 + ---------------------------------------------------------------- + Total forces( 479) : -0.514040E-06 0.957560E-05 -0.610544E-03 + atom # 480 + Hellmann-Feynman : -0.933319E-05 -0.140054E-01 -0.160841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.797223E-09 -0.322271E-04 -0.145970E-02 + Hartree pot. SCF incomplete : 0.340121E-06 0.123800E-06 0.387606E-06 + Pulay + GGA : 0.881660E-05 0.133601E-01 0.133930E+00 + Van der Waals : 0.489336E-07 -0.344482E-05 -0.340777E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.126737E-06 -0.680871E-03 -0.317774E-01 + atom # 481 + Hellmann-Feynman : 0.397696E-01 -0.398483E-01 -0.667428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205766E-05 -0.249791E-04 -0.209017E-03 + Hartree pot. SCF incomplete : -0.304612E-06 -0.652239E-07 -0.166664E-05 + Pulay + GGA : -0.382797E-01 0.383691E-01 0.643192E+00 + Van der Waals : 0.730135E-05 0.518861E-05 -0.331063E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.149902E-02 -0.149905E-02 -0.247774E-01 + atom # 482 + Hellmann-Feynman : -0.695719E-05 0.949805E-01 0.512851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140224E-07 -0.835327E-05 0.126409E-03 + Hartree pot. SCF incomplete : 0.101604E-05 0.916294E-06 -0.394541E-07 + Pulay + GGA : 0.534798E-05 -0.944972E-01 -0.514176E+00 + Van der Waals : -0.147874E-06 0.599773E-06 -0.434367E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.755064E-06 0.476467E-03 -0.163330E-02 + atom # 483 + Hellmann-Feynman : -0.717715E-05 0.357817E-01 0.505220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165097E-07 0.153746E-04 0.199209E-03 + Hartree pot. SCF incomplete : -0.933422E-06 -0.662343E-06 0.151431E-05 + Pulay + GGA : 0.891181E-05 -0.358136E-01 -0.506587E+00 + Van der Waals : -0.192563E-06 0.735592E-04 -0.238856E-03 + ---------------------------------------------------------------- + Total forces( 483) : 0.592168E-06 0.564511E-04 -0.140538E-02 + atom # 484 + Hellmann-Feynman : 0.531612E-01 0.479962E-01 -0.486774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152468E-04 0.238933E-05 -0.110509E-03 + Hartree pot. SCF incomplete : -0.553433E-06 -0.250222E-06 0.188429E-05 + Pulay + GGA : -0.531418E-01 -0.477673E-01 0.484591E+00 + Van der Waals : -0.285123E-04 0.228102E-04 0.404876E-03 + ---------------------------------------------------------------- + Total forces( 484) : -0.249886E-04 0.253852E-03 -0.188681E-02 + atom # 485 + Hellmann-Feynman : -0.300843E-05 -0.465250E-01 0.816172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314729E-07 0.304290E-05 0.257087E-03 + Hartree pot. SCF incomplete : 0.637014E-07 -0.469862E-06 -0.223508E-05 + Pulay + GGA : 0.308029E-05 0.461788E-01 -0.816132E+00 + Van der Waals : 0.235352E-05 0.274815E-03 0.477642E-03 + ---------------------------------------------------------------- + Total forces( 485) : 0.252056E-05 -0.688847E-04 0.772693E-03 + atom # 486 + Hellmann-Feynman : -0.186136E-04 -0.144080E-01 -0.498868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227049E-08 -0.140011E-04 -0.217876E-03 + Hartree pot. SCF incomplete : -0.529584E-06 -0.166732E-06 0.157248E-05 + Pulay + GGA : 0.175764E-04 0.146374E-01 0.496410E+00 + Van der Waals : -0.582272E-06 0.165440E-03 0.270612E-03 + ---------------------------------------------------------------- + Total forces( 486) : -0.214681E-05 0.380644E-03 -0.240454E-02 + atom # 487 + Hellmann-Feynman : 0.238606E-01 0.257199E-01 0.160887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139563E-05 -0.148682E-04 -0.179885E-03 + Hartree pot. SCF incomplete : 0.117617E-05 0.679184E-06 0.130054E-05 + Pulay + GGA : -0.242092E-01 -0.253797E-01 -0.161994E+00 + Van der Waals : 0.195967E-04 0.134864E-03 0.213568E-03 + ---------------------------------------------------------------- + Total forces( 487) : -0.326460E-03 0.460826E-03 -0.107161E-02 + atom # 488 + Hellmann-Feynman : -0.370299E-03 0.115431E+01 -0.136403E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392294E-05 0.622881E-02 0.601366E-02 + Hartree pot. SCF incomplete : -0.105533E-06 -0.910991E-06 -0.147662E-05 + Pulay + GGA : 0.429300E-03 -0.116716E+01 0.137170E+02 + Van der Waals : -0.589353E-04 0.112988E-01 -0.792624E-01 + ---------------------------------------------------------------- + Total forces( 488) : -0.396230E-05 0.467243E-02 0.348806E-02 + atom # 489 + Hellmann-Feynman : 0.195452E-04 0.181646E+00 0.218794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.936352E-07 -0.267461E-03 0.174803E-02 + Hartree pot. SCF incomplete : -0.109800E-05 -0.828619E-06 -0.704489E-06 + Pulay + GGA : -0.144540E-04 -0.181976E+00 -0.224389E+00 + Van der Waals : 0.902840E-06 -0.125885E-03 0.263820E-02 + ---------------------------------------------------------------- + Total forces( 489) : 0.480244E-05 -0.724115E-03 -0.120970E-02 + atom # 490 + Hellmann-Feynman : -0.102868E+00 0.240253E+00 -0.197849E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152182E-02 0.130586E-02 -0.855033E-02 + Hartree pot. SCF incomplete : 0.421217E-07 -0.894524E-07 0.414047E-06 + Pulay + GGA : 0.100702E+00 -0.242362E+00 0.204449E+01 + Van der Waals : 0.153904E-03 0.428254E-03 -0.571489E-01 + ---------------------------------------------------------------- + Total forces( 490) : -0.489768E-03 -0.374969E-03 0.298393E-03 + atom # 491 + Hellmann-Feynman : -0.108837E+00 -0.626655E-01 0.197145E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113414E-03 0.464816E-04 0.457725E-02 + Hartree pot. SCF incomplete : 0.163263E-06 0.958158E-07 -0.161374E-05 + Pulay + GGA : 0.106437E+00 0.612760E-01 -0.198234E+01 + Van der Waals : 0.642745E-04 -0.907335E-05 0.584521E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.222277E-02 -0.135205E-02 0.521457E-01 + atom # 492 + Hellmann-Feynman : -0.273357E-04 -0.102976E+00 0.146374E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698861E-08 0.502649E-03 0.622932E-03 + Hartree pot. SCF incomplete : 0.253667E-06 -0.193024E-06 -0.328430E-05 + Pulay + GGA : 0.264156E-04 0.984925E-01 -0.146943E+02 + Van der Waals : -0.377162E-04 -0.146864E-04 0.885891E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.383756E-04 -0.399579E-02 0.323742E-01 + atom # 493 + Hellmann-Feynman : -0.140563E+00 -0.811674E-01 -0.153064E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.317314E-04 -0.175521E-04 -0.445826E-04 + Hartree pot. SCF incomplete : -0.624035E-06 -0.357475E-06 0.392532E-06 + Pulay + GGA : 0.140473E+00 0.811145E-01 0.144756E-01 + Van der Waals : 0.110836E-03 0.656652E-04 0.121603E-03 + ---------------------------------------------------------------- + Total forces( 493) : -0.114337E-04 -0.510356E-05 -0.753384E-03 + atom # 494 + Hellmann-Feynman : -0.112970E-01 -0.782961E-01 -0.185397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146590E-04 -0.136611E-04 -0.147354E-02 + Hartree pot. SCF incomplete : 0.510725E-06 0.296797E-06 0.614022E-06 + Pulay + GGA : 0.101131E-01 0.749977E-01 0.154113E+00 + Van der Waals : -0.419946E-05 -0.236179E-05 -0.339831E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.120226E-02 -0.331414E-02 -0.361548E-01 + atom # 495 + Hellmann-Feynman : -0.795319E-05 -0.909639E-01 -0.726098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924436E-09 0.496807E-06 -0.215289E-03 + Hartree pot. SCF incomplete : -0.262133E-06 0.131418E-06 -0.223721E-05 + Pulay + GGA : 0.741777E-05 0.874786E-01 0.697110E+00 + Van der Waals : -0.126726E-06 -0.183436E-04 -0.348354E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.925198E-06 -0.350305E-02 -0.295547E-01 + atom # 496 + Hellmann-Feynman : -0.577958E-02 -0.331742E-02 0.536968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.777762E-05 -0.364947E-05 0.120872E-03 + Hartree pot. SCF incomplete : -0.199955E-05 -0.116170E-05 0.386166E-06 + Pulay + GGA : 0.591856E-02 0.339083E-02 -0.538203E+00 + Van der Waals : 0.267571E-04 0.261777E-04 -0.361694E-03 + ---------------------------------------------------------------- + Total forces( 496) : 0.155954E-03 0.947765E-04 -0.147588E-02 + atom # 497 + Hellmann-Feynman : -0.183063E-02 -0.352245E-01 0.490748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.732831E-05 -0.347304E-06 0.209244E-03 + Hartree pot. SCF incomplete : 0.400101E-06 -0.316519E-06 -0.912181E-07 + Pulay + GGA : 0.178962E-02 0.352668E-01 -0.491974E+00 + Van der Waals : 0.113938E-04 0.581886E-04 -0.182732E-03 + ---------------------------------------------------------------- + Total forces( 497) : -0.218889E-04 0.997938E-04 -0.119962E-02 + atom # 498 + Hellmann-Feynman : -0.448011E-05 -0.418491E-01 -0.526636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277389E-08 -0.104853E-04 -0.132494E-03 + Hartree pot. SCF incomplete : -0.830352E-06 -0.116302E-05 0.196810E-05 + Pulay + GGA : 0.498233E-05 0.418969E-01 0.524495E+00 + Van der Waals : 0.885232E-07 0.586061E-04 0.479905E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.242385E-06 0.947337E-04 -0.179193E-02 + atom # 499 + Hellmann-Feynman : -0.177548E+00 -0.102584E+00 0.687100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720902E-05 0.754812E-05 0.354519E-03 + Hartree pot. SCF incomplete : -0.173508E-05 -0.100975E-05 -0.312171E-05 + Pulay + GGA : 0.178058E+00 0.102842E+00 -0.684713E+00 + Van der Waals : 0.192039E-03 0.157713E-03 0.414653E-03 + ---------------------------------------------------------------- + Total forces( 499) : 0.707398E-03 0.422938E-03 0.315291E-02 + atom # 500 + Hellmann-Feynman : 0.184926E-01 0.593724E-01 -0.498124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603130E-05 0.267939E-04 -0.229475E-03 + Hartree pot. SCF incomplete : -0.280800E-05 -0.351326E-05 0.617706E-06 + Pulay + GGA : -0.181857E-01 -0.589210E-01 0.497078E+00 + Van der Waals : -0.236154E-05 0.279561E-04 0.304370E-03 + ---------------------------------------------------------------- + Total forces( 500) : 0.295714E-03 0.502599E-03 -0.970456E-03 + atom # 501 + Hellmann-Feynman : -0.135089E-05 -0.456587E-01 0.133356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823785E-08 0.346489E-04 -0.152620E-03 + Hartree pot. SCF incomplete : -0.334921E-06 -0.104732E-05 0.115259E-05 + Pulay + GGA : 0.681507E-06 0.459669E-01 -0.131995E+00 + Van der Waals : 0.291048E-06 0.143021E-03 0.142713E-03 + ---------------------------------------------------------------- + Total forces( 501) : -0.721494E-06 0.484836E-03 0.135230E-02 + atom # 502 + Hellmann-Feynman : 0.460667E+01 0.265963E+01 -0.527753E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977124E-02 -0.560673E-02 0.169918E-01 + Hartree pot. SCF incomplete : -0.431481E-06 -0.263237E-06 -0.278611E-05 + Pulay + GGA : -0.458832E+01 -0.264891E+01 0.535033E+01 + Van der Waals : 0.189649E-03 -0.299805E-04 -0.864121E-01 + ---------------------------------------------------------------- + Total forces( 502) : 0.877030E-02 0.508674E-02 0.338093E-02 + atom # 503 + Hellmann-Feynman : -0.199511E+00 -0.188714E+00 0.255247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190451E-03 0.235390E-05 0.203923E-02 + Hartree pot. SCF incomplete : 0.735541E-06 -0.119479E-06 0.162366E-05 + Pulay + GGA : 0.198901E+00 0.187135E+00 -0.260386E+00 + Van der Waals : 0.251261E-03 0.387942E-03 0.291856E-02 + ---------------------------------------------------------------- + Total forces( 503) : -0.547736E-03 -0.118961E-02 -0.179218E-03 + atom # 504 + Hellmann-Feynman : 0.122295E-03 0.109071E+00 -0.247100E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600827E-06 0.147073E-02 -0.128912E-01 + Hartree pot. SCF incomplete : -0.389668E-06 0.208671E-06 -0.523822E-06 + Pulay + GGA : -0.868076E-04 -0.116607E+00 0.252365E+01 + Van der Waals : -0.313295E-04 0.366363E-02 -0.424397E-01 + ---------------------------------------------------------------- + Total forces( 504) : 0.316691E-05 -0.240194E-02 -0.268199E-02 + atom # 505 + Hellmann-Feynman : -0.481382E-03 0.257731E-03 -0.680825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.876211E-06 0.552937E-04 0.117898E-01 + Hartree pot. SCF incomplete : 0.529191E-07 0.323612E-07 -0.171342E-06 + Pulay + GGA : 0.491796E-03 -0.260843E-03 0.685294E+01 + Van der Waals : 0.649343E-05 0.543372E-05 -0.944063E-01 + ---------------------------------------------------------------- + Total forces( 505) : 0.160840E-04 0.576475E-04 -0.379239E-01 + atom # 506 + Hellmann-Feynman : -0.194044E-03 -0.229888E-03 0.991412E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105656E-04 0.179657E-04 -0.529633E+00 + Hartree pot. SCF incomplete : -0.622926E-08 -0.295053E-08 -0.112907E-05 + Pulay + GGA : 0.178165E-03 0.240840E-03 -0.936763E+01 + Van der Waals : 0.171919E-06 -0.140500E-07 -0.138438E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.514785E-05 0.289005E-04 0.301510E-02 + atom # 507 + Hellmann-Feynman : -0.306467E-05 -0.302016E-04 0.139270E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400964E-05 -0.311764E-04 -0.395994E-01 + Hartree pot. SCF incomplete : 0.320818E-07 0.172205E-07 0.224482E-05 + Pulay + GGA : 0.118688E-04 0.136280E-03 -0.137215E+01 + Van der Waals : -0.840630E-08 -0.191270E-05 -0.278733E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.128375E-04 0.730067E-04 -0.469250E-01 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 93.833 s, Wall clock time: 93.810 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116851285E+08 eV + | Total energy corrected : -0.228525116898260E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525116945235E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.491118897197438E-06 0.156396316534166E-04 -0.753700821766621E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 -0.381504610387778E-06 -0.172587959954897E-03 -0.147726676302769E-02 + | 7 -0.337055488319674E-06 0.390868490474641E-05 -0.114769391416689E-02 + | 8 -0.795513458794666E-04 -0.403729386755931E-04 -0.179347499228106E-02 + | 9 0.995146813612507E-06 -0.802475526146083E-03 0.314228774122206E-02 + | 10 -0.674661531495407E-06 0.104213246739574E-05 -0.368806151102663E-03 + | 11 -0.419881677074130E-03 -0.234141712499320E-03 0.135233878144294E-02 + | 12 0.214527030180904E-05 -0.101110360058943E-01 0.339761462452860E-02 + | 13 0.139041418283668E-05 0.218171080132367E-04 0.261352246474236E-02 + | 14 0.212364211789668E-02 0.122125572348499E-02 -0.266999718262878E-02 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 -0.215804634177756E-04 -0.618357485589566E-04 -0.638492716106761E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 0.110489705742969E-03 -0.304601149079482E-03 -0.166224066710894E-02 + | 21 0.945829334074216E-04 -0.268993873718987E-04 -0.119966117453580E-02 + | 22 -0.714571630592932E-07 -0.870824878834007E-04 -0.162814951802562E-02 + | 23 -0.670750570483133E-04 -0.776951774090383E-03 -0.966166081968880E-04 + | 24 0.283949519452701E-03 -0.489222623525266E-03 -0.974319969241849E-03 + | 25 -0.108976540723179E-06 -0.132615219060624E-02 0.550322759988809E-03 + | 26 -0.155070225361509E-02 0.284563414046894E-02 -0.164104434173813E-02 + | 27 -0.795564090860520E-03 0.109089427769231E-02 -0.164948893444830E-03 + | 28 -0.136183633109864E-05 0.475612615035143E-02 -0.451177400383055E-02 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 0.483738251957311E-04 -0.395371610249100E-04 -0.577972996144419E-03 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 0.275393685860120E-03 -0.103029148378012E-03 -0.223144545659814E-02 + | 35 -0.521672350100275E-04 -0.925156845929267E-04 -0.129053135854969E-02 + | 36 0.475708943067389E-04 -0.102626286396144E-03 -0.202119826148726E-02 + | 37 0.414327677788630E-03 -0.380027831001099E-03 -0.216326262185592E-02 + | 38 0.923876492367746E-04 -0.376153634141053E-03 -0.223203765941397E-02 + | 39 0.757885159905131E-04 -0.937645559963844E-03 -0.140290508218078E-02 + | 40 -0.851757475782744E-03 0.425419874338691E-03 -0.192328597759283E-02 + | 41 -0.333308110352713E-03 -0.198791457770717E-03 -0.135957632305140E-02 + | 42 -0.629683151993787E-03 0.112710193280064E-02 -0.209459244079728E-02 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 -0.111299069129457E-04 0.652620717089395E-04 -0.579168258458984E-03 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 0.379567714693941E-04 0.302027135967062E-03 -0.223099390071639E-02 + | 49 -0.846644151501728E-04 -0.457643907402446E-04 -0.121874858855660E-02 + | 50 0.872441213939314E-04 0.555659851887530E-04 -0.192391628739913E-02 + | 51 -0.136720568018762E-03 0.572734058595196E-03 -0.217277884982226E-02 + | 52 0.120882816525108E-03 0.857093788880296E-04 -0.326165254903814E-02 + | 53 0.274811104153777E-03 0.174133359909419E-03 -0.220799183973596E-02 + | 54 -0.785603476036766E-04 -0.914593220364039E-03 -0.192090999888295E-02 + | 55 0.525963346122292E-03 0.313318446868491E-03 -0.306304431088371E-02 + | 56 0.155528645037776E-03 0.115477802770207E-03 -0.282293552092684E-02 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 -0.657649132268134E-04 0.150129952014668E-04 -0.641121217110001E-03 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 -0.221402828759761E-03 0.260305510900518E-03 -0.166310322566366E-02 + | 63 -0.109588356785512E-03 0.633316252849807E-05 -0.129310999293290E-02 + | 64 -0.698366808875114E-04 0.995294044012921E-04 -0.202040841308549E-02 + | 65 -0.724156726583418E-03 0.364110133717534E-03 -0.963097668824494E-04 + | 66 -0.296729169458078E-03 0.287356161112113E-03 -0.223109815652765E-02 + | 67 -0.794896846572154E-03 0.555358595199477E-03 -0.140002774415155E-02 + | 68 0.164698706400845E-02 -0.273074544157637E-02 -0.162638313815515E-02 + | 69 -0.354223228134592E-03 -0.156151144414100E-03 -0.136040208008699E-02 + | 70 0.630474284212917E-03 -0.105232356951587E-02 -0.210291997050860E-02 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 0.112775664208182E-04 -0.551269868678874E-05 -0.754059109736027E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 -0.156664763513834E-03 0.945987101706505E-04 -0.147586453710288E-02 + | 77 0.216085306365003E-04 0.997435639406903E-04 -0.119865906777607E-02 + | 78 -0.795874001090932E-04 0.495257100355146E-04 -0.162739412619269E-02 + | 79 -0.705937678835981E-03 0.422335432493030E-03 0.315262705556524E-02 + | 80 -0.298368040826576E-03 0.503052426667119E-03 -0.969483462644031E-03 + | 81 -0.117605754301509E-02 0.683840045589304E-03 0.553235238490231E-03 + | 82 -0.879384928500423E-02 0.510307765928892E-02 0.339145150177873E-02 + | 83 0.553593313023101E-03 -0.119172761583206E-02 -0.177718949306915E-03 + | 84 0.411826764598226E-02 -0.234711759813887E-02 -0.454434973309307E-02 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 -0.677655416693067E-05 -0.211659906328372E-05 -0.607833956950624E-03 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 -0.406049876820525E-03 -0.226227492863926E-03 -0.164030225523245E-02 + | 91 -0.742267113016601E-04 -0.633244687338094E-04 -0.119889922742032E-02 + | 92 -0.226965902090465E-03 -0.981698470078244E-04 -0.188890732558376E-02 + | 93 0.840230162214548E-04 0.514102396343486E-04 0.787771116083858E-03 + | 94 -0.581677683569748E-03 0.116774733131440E-04 -0.976068568917634E-03 + | 95 -0.549529501176123E-03 0.701114922081024E-04 -0.106071489891854E-02 + | 96 -0.402503959163308E-02 -0.227356176982206E-02 0.345097410587416E-02 + | 97 0.133126651626832E-02 0.144247558212639E-03 -0.163557480120844E-03 + | 98 0.878716842514818E-04 0.632977707498792E-03 0.335876441175399E-03 + | 99 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 100 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 101 0.217653443192518E-04 -0.621247428638113E-04 -0.640218338577530E-03 + | 102 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 103 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 104 -0.111589773629595E-03 -0.305187468697970E-03 -0.166198084416815E-02 + | 105 -0.948752736454001E-04 -0.267939017388432E-04 -0.119873624969703E-02 + | 106 -0.203930551188959E-03 -0.139797948609453E-03 -0.189067974953983E-02 + | 107 0.650030255095725E-04 -0.777484339317501E-03 -0.993457527933138E-04 + | 108 -0.286253422302457E-03 -0.489011451907848E-03 -0.975833226992749E-03 + | 109 -0.228355920557727E-03 -0.480690758438867E-03 -0.107130375712787E-02 + | 110 0.155278877669589E-02 0.284423130908417E-02 -0.163510673883261E-02 + | 111 0.797926320505697E-03 0.108884269092318E-02 -0.166149805182838E-03 + | 112 0.611403827957660E-03 -0.224932525113601E-03 0.328576794702868E-03 + | 113 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 114 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 115 0.222528317705342E-06 0.910010281392632E-04 -0.652949423371871E-03 + | 116 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 117 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 118 -0.601676326341769E-06 -0.359634002998222E-03 -0.182931615031377E-02 + | 119 -0.689683941937369E-06 -0.971947474826524E-04 -0.131605577018732E-02 + | 120 -0.491256310141769E-04 -0.104397523773184E-03 -0.202224421391354E-02 + | 121 0.599270622725192E-06 -0.583163681181352E-03 -0.132227286663837E-02 + | 122 0.130795216731130E-06 -0.900702274335779E-03 -0.137589265425740E-02 + | 123 -0.778176758201158E-04 -0.938114556382538E-03 -0.140330370164772E-02 + | 124 0.558184830981965E-06 0.916622904549486E-03 -0.150792009787011E-02 + | 125 0.570833695214472E-06 0.136527188411735E-02 -0.217467019588389E-02 + | 126 0.629203735946330E-03 0.112701902892928E-02 -0.209486316872337E-02 + | 127 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 128 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 129 -0.732146327961489E-04 -0.413905136060922E-04 -0.686746931979494E-03 + | 130 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 131 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 132 -0.787323116519101E-04 -0.395898534000097E-04 -0.175601010956333E-02 + | 133 0.439874619887143E-04 0.824269912448552E-04 -0.125954656941758E-02 + | 134 -0.931094555913092E-06 -0.113033734346173E-03 -0.156922278473318E-02 + | 135 -0.750369014001591E-04 -0.257458748990101E-04 -0.553863918948963E-03 + | 136 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0.638190257172726E-04 -0.137816064223440E-02 + | 386 -0.479429134427616E-06 0.160455298249531E-03 -0.226618218760921E-02 + | 387 -0.534273638987113E-04 -0.209006793241006E-03 -0.240656359384666E-02 + | 388 -0.197298439843750E-04 0.819855832140053E-04 -0.338393186416523E-02 + | 389 -0.761140035863898E-06 0.849199303547329E-04 -0.313629582674074E-02 + | 390 0.259760634235625E-03 -0.119748402285709E-02 -0.199453484800057E-02 + | 391 -0.217082797855974E-03 -0.110613657296136E-03 -0.269081182608554E-02 + | 392 0.289800720791308E-05 -0.548585718161017E-03 -0.304679641073640E-02 + | 393 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 394 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 395 0.664448946525806E-04 0.148103227157721E-04 -0.639799802330648E-03 + | 396 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 397 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 398 0.219979916075582E-03 0.260159934623055E-03 -0.165968039912490E-02 + | 399 0.108599268008966E-03 0.586954271280907E-05 -0.129195794774277E-02 + | 400 0.243149569759483E-04 0.253252121168948E-03 -0.188827894507995E-02 + | 401 0.725832889542836E-03 0.362821015595347E-03 -0.987246174971965E-04 + | 402 0.297385796751403E-03 0.290047035781194E-03 -0.222850550889556E-02 + | 403 0.324663343546873E-03 0.459675915965183E-03 -0.107366359423795E-02 + | 404 -0.164667443499772E-02 -0.272818830363744E-02 -0.162146762400167E-02 + | 405 0.352265075544673E-03 -0.159783687264064E-03 -0.136320167393125E-02 + | 406 0.491636883005923E-03 -0.374040731070593E-03 0.299772909230358E-03 + | 407 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 408 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 409 0.453266064068622E-04 0.516214501598909E-04 -0.639748780128789E-03 + | 410 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 411 0.000000000000000E+00 0.000000000000000E+00 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0.000000000000000E+00 0.000000000000000E+00 + | 465 0.603506813484255E-04 0.614889071835586E-04 -0.825809409065152E-03 + | 466 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 467 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 468 -0.290827551749274E-04 0.301133959938174E-03 -0.252850107650718E-02 + | 469 0.987602636199420E-04 0.636876776527985E-04 -0.137861256835177E-02 + | 470 0.548395805909927E-04 0.178563208861405E-03 -0.198832574896295E-02 + | 471 0.548056634176604E-04 -0.207569033625811E-03 -0.240562067081486E-02 + | 472 0.211412347920833E-04 0.811155593434249E-04 -0.338336396310612E-02 + | 473 0.114577441801051E-03 0.149527244363281E-03 -0.294146407778574E-02 + | 474 -0.262553288764069E-03 -0.119859553958573E-02 -0.199812821372778E-02 + | 475 0.221244794533087E-03 -0.110141670116252E-03 -0.268957172047234E-02 + | 476 0.246943023655470E-03 -0.429369042628599E-03 -0.347166949790866E-02 + | 477 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 478 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 479 -0.514039984525140E-06 0.957559964781115E-05 -0.610544327180953E-03 + | 480 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 481 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 482 -0.755064331415001E-06 0.476466753463265E-03 -0.163330447488769E-02 + | 483 0.592168239286438E-06 0.564510507356381E-04 -0.140537889610268E-02 + | 484 -0.249885731260941E-04 0.253852048644509E-03 -0.188680950778972E-02 + | 485 0.252055864280444E-05 -0.688847226311438E-04 0.772692657154112E-03 + | 486 -0.214681059017759E-05 0.380644495741523E-03 -0.240453619323818E-02 + | 487 -0.326459524977418E-03 0.460826098002146E-03 -0.107160833194140E-02 + | 488 -0.396230152255471E-05 0.467242591871654E-02 0.348805769252895E-02 + | 489 0.480244074919668E-05 -0.724114515929009E-03 -0.120969746827614E-02 + | 490 -0.489767788416916E-03 -0.374969482607746E-03 0.298393018312601E-03 + | 491 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 492 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 493 -0.114336909033648E-04 -0.510355659600766E-05 -0.753383626312282E-03 + | 494 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 495 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 496 0.155953540915376E-03 0.947764616751485E-04 -0.147587754570778E-02 + | 497 -0.218889220915380E-04 0.997937719716947E-04 -0.119962463546161E-02 + | 498 -0.242384625136106E-06 0.947337092566905E-04 -0.179193392933476E-02 + | 499 0.707398147891357E-03 0.422938452078534E-03 0.315290570669075E-02 + | 500 0.295714267882013E-03 0.502598726453495E-03 -0.970455939201744E-03 + | 501 -0.721494412188794E-06 0.484836144138113E-03 0.135230294957912E-02 + | 502 0.877029525642334E-02 0.508673754220683E-02 0.338092862898510E-02 + | 503 -0.547736259052499E-03 -0.118960550542625E-02 -0.179217935841729E-03 + | 504 0.316690713068130E-05 -0.240194085949196E-02 -0.268198767287540E-02 + | 505 0.160839615024522E-04 0.576474706690243E-04 -0.379238895895683E-01 + | 506 -0.514784918563798E-05 0.289004793260154E-04 0.301510424392433E-02 + | 507 0.128374879003189E-04 0.730067354366695E-04 -0.469250341965943E-01 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.809645218 Ha -912147.640007335 eV + C Energy : -707.013224548 Ha -19238.808699762 eV + Total XC Energy : -34227.822869766 Ha -931386.448707098 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.255317747 Ha -860675.827899887 eV + C Energy LDA : -1297.429894910 Ha -35304.863732190 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 10335.138 s 10344.787 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.469250E-01 eV/A. + Maximum force component is 0.469250E-01 eV/A. + Present geometry is not yet converged. + + Relaxation step number 7: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -3.99E-03 eV / -1.88E-03 eV = 2.1194 + | Harmonic / expected gain: -2.66E-03 eV / -1.88E-03 eV = 1.4166 + * True gain / number of atoms: -7.86E-06 eV + | Hessian eigenvalues (eV/A^2): 3.02E-01 ... 2.72E+02 + | Use Quasi-Newton step of length |H^-1 F| = 7.59E-02 A. + Finished advancing geometry + | Time : 0.523 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000057 1.46875913 10.37973817 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000242 1.46849942 16.59642322 Cu + atom -0.00000068 0.00000742 12.45385028 Cu + atom 1.27171651 0.73424321 14.52365045 Cu + atom -0.00000803 1.46986718 22.81191187 Cu + atom -0.00000358 0.00006134 18.66562364 Cu + atom 1.27183218 0.73439684 20.73962232 Cu + atom 0.00004694 1.47327868 29.02605309 Cu + atom -0.00000862 0.00018005 24.87486708 Cu + atom 1.27046644 0.73369996 26.93345761 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom 0.00000000 2.93639931 2.07634787 Cu + atom -1.27162906 3.67079608 10.38025447 Cu + atom -1.27149820 2.20229949 6.22904360 Cu 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0.15515145 Cu + atom_frac 0.83331608 0.16668456 0.11641562 Cu + atom_frac 0.94446096 0.22224655 0.13576210 Cu + atom_frac 0.88894141 0.27772008 0.21330419 Cu + atom_frac 0.83332904 0.16667717 0.17449066 Cu + atom_frac 0.94448343 0.22225854 0.19387218 Cu + atom_frac 0.88896237 0.27754908 0.27130488 Cu + atom_frac 0.83347983 0.16654111 0.23265225 Cu + atom_frac 0.94450706 0.22175333 0.25196453 Cu + atom_frac 0.88888889 0.44444444 0.03881295 Cu + atom_frac 0.94444444 0.38888889 0.01940648 Cu + atom_frac 0.88890082 0.44445028 0.09702056 Cu + atom_frac 0.83333333 0.33333333 0.05821943 Cu + atom_frac 0.94444444 0.38888889 0.07762591 Cu + atom_frac 0.88893147 0.44446763 0.15516693 Cu + atom_frac 0.83333386 0.33334662 0.11642331 Cu + atom_frac 0.94446559 0.38890458 0.13577729 Cu + atom_frac 0.88888168 0.44444956 0.21330576 Cu + atom_frac 0.83336002 0.33333563 0.17452386 Cu + atom_frac 0.94446997 0.38887943 0.19392028 Cu + atom_frac 0.88895202 0.44448474 0.27127691 Cu + atom_frac 0.83335824 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0.88889111 0.77778251 0.15513094 Cu + atom_frac 0.83331615 0.66663239 0.11641559 Cu + atom_frac 0.94446113 0.72221633 0.13576205 Cu + atom_frac 0.88889132 0.77778396 0.21324498 Cu + atom_frac 0.83332907 0.66665870 0.17449062 Cu + atom_frac 0.94448369 0.72223666 0.19387214 Cu + atom_frac 0.88944363 0.77888390 0.27150657 Cu + atom_frac 0.83347878 0.66695943 0.23265238 Cu + atom_frac 0.94450581 0.72277480 0.25196436 Cu + atom_frac 0.88888889 0.94444444 0.03881295 Cu + atom_frac 0.94444444 0.88888889 0.01940648 Cu + atom_frac 0.88884629 0.94442307 0.09701368 Cu + atom_frac 0.83333333 0.83333333 0.05821943 Cu + atom_frac 0.94444444 0.88888889 0.07762591 Cu + atom_frac 0.88886999 0.94443708 0.15511758 Cu + atom_frac 0.83330367 0.83330640 0.11640489 Cu + atom_frac 0.94443541 0.88887100 0.13574451 Cu + atom_frac 0.88877859 0.94439804 0.21321029 Cu + atom_frac 0.83330524 0.83332597 0.17446666 Cu + atom_frac 0.94443323 0.88886716 0.19384175 Cu + atom_frac 0.88852900 0.94427207 0.27129090 Cu + atom_frac 0.83318928 0.83331096 0.23255920 Cu + atom_frac 0.94449591 0.88899307 0.25173212 Cu + atom_frac 0.00001513 0.00002186 0.28953657 Cu + atom_frac 0.00001134 0.00002319 0.31734793 O + atom_frac 0.00001421 0.00002529 0.30666355 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 124424.701 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5566 + | Number of centers in hartree multipole : 3560 + | Number of centers in electron density summation: 3060 + | Number of centers in basis integrals : 3193 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3060 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109898312 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165622 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 69.818 + | Standard deviation of batch sizes: 21.674 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 36965.94 kbyte instead of 81561.99 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8189947 + | Numerical average free-atom electrostatic potential : -6.17406958 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032108181 + | Charge integration error : 0.0032108181 + | Normalization factor for density and gradient : 0.9999997810 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032108181 + | Charge integration error : 0.0032108181 + | Normalization factor for density and gradient : 0.9999997810 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2054 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7731876 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9595.114 s, elapsed 12998.348 s + | Time get_set_sparse_local_matrix_scalapack: 1.183643 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.071 s + Finished Gram-Schmidt orthonormalization + | Time : 9.531 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.625 s 77.631 s + | Boundary condition initialization : 2.636 s 2.635 s + | Integration : 39.114 s 38.609 s + | Grid partitioning : 9.634 s 9.633 s + | Preloading free-atom quantities on grid : 7.741 s 7.742 s + | Free-atom superposition energy : 0.527 s 0.527 s + | K.-S. eigenvector reorthonormalization : 9.546 s 9.534 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.399 s + | Time get_set_full_local_matrix_scalapack: 1.914617 s + Time summed over all CPUs for getting density from density matrix: real work 17953.443 s, elapsed 26224.073 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.072 s + Integration grid: deviation in total charge ( - N_e) = 1.637090E-11 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.205 s 56.206 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 124638.541 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : 0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.274984E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148416E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.274640E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143023 eV/Angstrom + | Dipole correction potential jump : -0.15302426 eV + Time summed over all CPUs for potential: real work 4264.542 s, elapsed 18194.753 s + | RMS charge density error from multipole expansion : 0.425729E-01 + | Average real-space part of the electrostatic potential : -0.24842842 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.059 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11660.275 s, elapsed 14338.877 s + | Time get_set_full_local_matrix_scalapack: 1.604421 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.067 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1186E-03, 0.2197E+02 + Finished singularity check of overlap matrix + | Time : 12.399 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time : 12.204 s + Finished transformation to standard eigenproblem + | Time : 6.859 s + Finished solving standard eigenproblem + | Time : 21.668 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97804355 eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.811374 -8947.41273 + 2 2.00000 -328.804872 -8947.23580 + 3 2.00000 -328.804872 -8947.23580 + 4 2.00000 -328.804872 -8947.23580 + 5 2.00000 -328.804812 -8947.23417 + 6 2.00000 -328.804812 -8947.23416 + 7 2.00000 -328.804812 -8947.23416 + 8 2.00000 -328.804790 -8947.23357 + 9 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25.08315 + 10066 0.00000 0.923137 25.11985 + 10067 0.00000 0.923143 25.11999 + 10068 0.00000 0.925173 25.17525 + 10069 0.00000 0.925176 25.17532 + 10070 0.00000 0.927908 25.24965 + 10071 0.00000 0.927912 25.24977 + 10072 0.00000 0.929237 25.28582 + 10073 0.00000 0.929529 25.29378 + 10074 0.00000 0.929529 25.29378 + 10075 0.00000 0.929567 25.29481 + 10076 0.00000 0.930215 25.31243 + 10077 0.00000 0.930569 25.32208 + 10078 0.00000 0.930572 25.32216 + 10079 0.00000 0.930596 25.32280 + 10080 0.00000 0.930617 25.32338 + 10081 0.00000 0.930618 25.32340 + 10082 0.00000 0.931187 25.33889 + 10083 0.00000 0.931947 25.35957 + 10084 0.00000 0.932098 25.36368 + 10085 0.00000 0.932098 25.36368 + 10086 0.00000 0.932835 25.38372 + 10087 0.00000 0.932837 25.38378 + 10088 0.00000 0.933761 25.40894 + 10089 0.00000 0.933761 25.40894 + 10090 0.00000 0.934822 25.43780 + 10091 0.00000 0.936146 25.47382 + 10092 0.00000 0.936308 25.47824 + 10093 0.00000 0.936313 25.47836 + 10094 0.00000 0.936556 25.48498 + 10095 0.00000 0.937308 25.50544 + 10096 0.00000 0.937311 25.50552 + 10097 0.00000 0.938447 25.53643 + 10098 0.00000 0.938878 25.54817 + 10099 0.00000 0.938879 25.54820 + 10100 0.00000 0.938929 25.54956 + 10101 0.00000 0.938971 25.55071 + 10102 0.00000 0.938972 25.55072 + 10103 0.00000 0.939357 25.56121 + 10104 0.00000 0.939358 25.56124 + 10105 0.00000 0.939368 25.56152 + 10106 0.00000 0.939445 25.56360 + 10107 0.00000 0.939447 25.56365 + 10108 0.00000 0.939752 25.57195 + 10109 0.00000 0.939754 25.57201 + 10110 0.00000 0.939765 25.57232 + 10111 0.00000 0.939818 25.57374 + 10112 0.00000 0.939839 25.57431 + 10113 0.00000 0.939841 25.57437 + 10114 0.00000 0.940111 25.58173 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99997634 eV (relative to internal zero) + | Occupation number: 1.99807629 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97520174 eV (relative to internal zero) + | Occupation number: 0.68776317 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02477460 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02477896 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33433812 eV + | Potential vacuum level, "lower" slab surface: -0.18131387 eV + | Work function ("upper" slab surface) : 4.64370543 eV + | Work function ("lower" slab surface) : 4.79672968 eV + | VBM (reference: upper vacuum level) : 4.66563822 eV + | CBM (reference: upper vacuum level) : 4.64086362 eV + + Total energy components: + | Sum of eigenvalues : -488704.61536123 Ha -13298329.19551892 eV + | XC energy correction : -34227.87042181 Ha -931387.74266409 eV + | XC potential correction : 44477.77203602 Ha 1210301.75657562 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 951.52565105 Ha 25892.33035229 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017334 Ha -0.00471678 eV + | --------------------------- + | Total energy : -839808.62624542 Ha -22852355.43518104 eV + | Total energy, T -> 0 : -839808.62641876 Ha -22852355.43989782 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62659210 Ha -22852355.44461460 eV + + Derived energy quantities: + | Kinetic energy : 852310.36438150 Ha 23192545.03852004 eV + | Electrostatic energy : -1657891.12020511 Ha -45113512.73103698 eV + | Energy correction for multipole + | error in Hartree potential : -0.08289674 Ha -2.25573507 eV + | Sum of eigenvalues per atom : -26229.44614501 eV + | Total energy (T->0) per atom : -45073.67936863 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937794 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.805598 s + Time summed over all CPUs for getting density from density matrix: real work 18198.964 s, elapsed 20007.640 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1893E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 166.337 s 166.349 s + | Charge density update : 43.792 s 43.795 s + | Density mixing & preconditioning : 0.004 s 0.004 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 35.709 s 35.711 s + | Integration : 28.112 s 28.113 s + | Solution of K.-S. eqns. : 58.552 s 58.561 s + | Total energy evaluation : 0.030 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.896 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 124924.936 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003499835 + | Charge integration error : 0.0003499835 + | Normalization factor for density and gradient : 0.9999999761 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.124334E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148389E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.124301E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00207013 eV/Angstrom + | Dipole correction potential jump : -0.22148863 eV + Time summed over all CPUs for potential: real work 4146.295 s, elapsed 4643.509 s + | RMS charge density error from multipole expansion : 0.425733E-01 + | Average real-space part of the electrostatic potential : -0.24843111 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11845.510 s, elapsed 13152.651 s + | Time get_set_full_local_matrix_scalapack: 2.001564 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.660 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96819497 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00346752 eV (relative to internal zero) + | Occupation number: 1.99999939 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96609467 eV (relative to internal zero) + | Occupation number: 0.76644511 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03737286 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03737398 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488699.36861729 Ha -13298186.42435219 eV + | XC energy correction : -34227.86789452 Ha -931387.67389309 eV + | XC potential correction : 44477.76872535 Ha 1210301.66648745 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 946.27776642 Ha 25749.52814587 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016751 Ha -0.00455831 eV + | --------------------------- + | Total energy : -839808.62816950 Ha -22852355.48753789 eV + | Total energy, T -> 0 : -839808.62833702 Ha -22852355.49209620 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62850453 Ha -22852355.49665450 eV + + Derived energy quantities: + | Kinetic energy : 852310.31201279 Ha 23192543.61349494 eV + | Electrostatic energy : -1657891.07228777 Ha -45113511.42713974 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290328 Ha -2.25591305 eV + | Sum of eigenvalues per atom : -26229.16454507 eV + | Total energy (T->0) per atom : -45073.67947159 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67948058 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.466 s + | Time get_set_full_local_matrix_scalapack: 1.720713 s + Time summed over all CPUs for getting density from density matrix: real work 18202.769 s, elapsed 20003.684 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8874E-02 + | Change of sum of eigenvalues : 0.1428E+03 eV + | Change of total energy : -0.5236E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.266 s 121.234 s + | Charge density update : 43.835 s 43.837 s + | Density mixing & preconditioning : 7.950 s 7.907 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.199 s 9.199 s + | Integration : 25.790 s 25.791 s + | Solution of K.-S. eqns. : 34.355 s 34.358 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 125126.213 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001393751 + | Charge integration error : 0.0001393751 + | Normalization factor for density and gradient : 0.9999999905 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.126509E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148408E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.126507E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142409 eV/Angstrom + | Dipole correction potential jump : -0.15236731 eV + Time summed over all CPUs for potential: real work 4144.842 s, elapsed 4429.855 s + | RMS charge density error from multipole expansion : 0.425733E-01 + | Average real-space part of the electrostatic potential : -0.24843184 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11844.852 s, elapsed 13140.819 s + | Time get_set_full_local_matrix_scalapack: 2.019045 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.585 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97131733 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99888746 eV (relative to internal zero) + | Occupation number: 1.99990341 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96749884 eV (relative to internal zero) + | Occupation number: 0.58918575 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03138862 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03139260 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.26854512 Ha -13298210.91263454 eV + | XC energy correction : -34227.86726386 Ha -931387.65673190 eV + | XC potential correction : 44477.76790123 Ha 1210301.64406223 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 947.17984086 Ha 25774.07484019 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017404 Ha -0.00473580 eV + | --------------------------- + | Total energy : -839808.62621635 Ha -22852355.43438996 eV + | Total energy, T -> 0 : -839808.62639039 Ha -22852355.43912576 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62656443 Ha -22852355.44386156 eV + + Derived energy quantities: + | Kinetic energy : 852310.29840189 Ha 23192543.24312349 eV + | Electrostatic energy : -1657891.05735438 Ha -45113511.02078155 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290296 Ha -2.25590431 eV + | Sum of eigenvalues per atom : -26229.21284543 eV + | Total energy (T->0) per atom : -45073.67936711 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937645 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.292 s + | Time get_set_full_local_matrix_scalapack: 1.886199 s + Time summed over all CPUs for getting density from density matrix: real work 18203.865 s, elapsed 19985.910 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4913E-01 + | Change of sum of eigenvalues : -0.2449E+02 eV + | Change of total energy : 0.5315E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.836 s 120.809 s + | Charge density update : 43.806 s 43.810 s + | Density mixing & preconditioning : 7.965 s 7.925 s + | Hartree multipole update : 0.092 s 0.093 s + | Hartree multipole summation : 8.760 s 8.760 s + | Integration : 25.767 s 25.768 s + | Solution of K.-S. eqns. : 34.375 s 34.384 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 125327.075 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999115997 + | Charge integration error : -0.0000884003 + | Normalization factor for density and gradient : 1.0000000060 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.847804E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148404E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.847711E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00155664 eV/Angstrom + | Dipole correction potential jump : -0.16654888 eV + Time summed over all CPUs for potential: real work 4145.410 s, elapsed 4464.870 s + | RMS charge density error from multipole expansion : 0.425734E-01 + | Average real-space part of the electrostatic potential : -0.24843298 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11845.779 s, elapsed 13130.762 s + | Time get_set_full_local_matrix_scalapack: 2.008558 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.623 s + Finished back-transformation of eigenvectors + | Time : 3.129 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97273796 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99920936 eV (relative to internal zero) + | Occupation number: 1.99981861 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96986206 eV (relative to internal zero) + | Occupation number: 0.68421831 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02934730 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02935078 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.58777268 Ha -13298246.81064295 eV + | XC energy correction : -34227.86647105 Ha -931387.63515832 eV + | XC potential correction : 44477.76685155 Ha 1210301.61549883 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 948.49934053 Ha 25809.98025323 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017292 Ha -0.00470538 eV + | --------------------------- + | Total energy : -839808.62620111 Ha -22852355.43397515 eV + | Total energy, T -> 0 : -839808.62637403 Ha -22852355.43868053 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62654695 Ha -22852355.44338592 eV + + Derived energy quantities: + | Kinetic energy : 852310.29705964 Ha 23192543.20659907 eV + | Electrostatic energy : -1657891.05678970 Ha -45113511.00541590 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290077 Ha -2.25584479 eV + | Sum of eigenvalues per atom : -26229.28365018 eV + | Total energy (T->0) per atom : -45073.67936623 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937551 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.461 s + | Time get_set_full_local_matrix_scalapack: 1.771894 s + Time summed over all CPUs for getting density from density matrix: real work 18202.107 s, elapsed 19994.173 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1066E-01 + | Change of sum of eigenvalues : -0.3590E+02 eV + | Change of total energy : 0.4148E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.986 s 120.956 s + | Charge density update : 43.883 s 43.887 s + | Density mixing & preconditioning : 7.946 s 7.902 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.842 s 8.842 s + | Integration : 25.750 s 25.752 s + | Solution of K.-S. eqns. : 34.405 s 34.414 s + | Total energy evaluation : 0.007 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 125528.089 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000760439 + | Charge integration error : 0.0000760439 + | Normalization factor for density and gradient : 0.9999999948 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.691516E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148402E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.691381E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00149414 eV/Angstrom + | Dipole correction potential jump : -0.15986193 eV + Time summed over all CPUs for potential: real work 4145.325 s, elapsed 4455.079 s + | RMS charge density error from multipole expansion : 0.425736E-01 + | Average real-space part of the electrostatic potential : -0.24843594 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11846.980 s, elapsed 13142.139 s + | Time get_set_full_local_matrix_scalapack: 2.023027 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.576 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97297011 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99918991 eV (relative to internal zero) + | Occupation number: 1.99979113 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96982783 eV (relative to internal zero) + | Occupation number: 0.65676438 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02936208 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02936565 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.60444714 Ha -13298247.26437806 eV + | XC energy correction : -34227.86430704 Ha -931387.57627265 eV + | XC potential correction : 44477.76400433 Ha 1210301.53802217 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 948.51673547 Ha 25810.45359351 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017371 Ha -0.00472686 eV + | --------------------------- + | Total energy : -839808.62616384 Ha -22852355.43296096 eV + | Total energy, T -> 0 : -839808.62633755 Ha -22852355.43768782 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62651126 Ha -22852355.44241468 eV + + Derived energy quantities: + | Kinetic energy : 852310.27043015 Ha 23192542.48197390 eV + | Electrostatic energy : -1657891.03228695 Ha -45113510.33866221 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290176 Ha -2.25587158 eV + | Sum of eigenvalues per atom : -26229.28454512 eV + | Total energy (T->0) per atom : -45073.67936428 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937360 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.469 s + | Time get_set_full_local_matrix_scalapack: 1.701014 s + Time summed over all CPUs for getting density from density matrix: real work 18208.808 s, elapsed 19986.006 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9124E-02 + | Change of sum of eigenvalues : -0.4537E+00 eV + | Change of total energy : 0.1014E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.825 s 120.793 s + | Charge density update : 43.782 s 43.788 s + | Density mixing & preconditioning : 7.957 s 7.909 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.836 s 8.837 s + | Integration : 25.771 s 25.773 s + | Solution of K.-S. eqns. : 34.326 s 34.334 s + | Total energy evaluation : 0.005 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 125728.929 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001634924 + | Charge integration error : 0.0001634924 + | Normalization factor for density and gradient : 0.9999999888 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.130108E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148390E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.130088E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00156714 eV/Angstrom + | Dipole correction potential jump : -0.16767189 eV + Time summed over all CPUs for potential: real work 4145.625 s, elapsed 4452.433 s + | RMS charge density error from multipole expansion : 0.425745E-01 + | Average real-space part of the electrostatic potential : -0.24844608 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11847.411 s, elapsed 13134.480 s + | Time get_set_full_local_matrix_scalapack: 1.969217 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.624 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97313156 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99940982 eV (relative to internal zero) + | Occupation number: 1.99979784 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97033499 eV (relative to internal zero) + | Occupation number: 0.69247703 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02907483 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02907787 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.95470670 Ha -13298256.79542554 eV + | XC energy correction : -34227.85681390 Ha -931387.37237408 eV + | XC potential correction : 44477.75413949 Ha 1210301.26958610 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 948.86932688 Ha 25820.04809395 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017265 Ha -0.00469793 eV + | --------------------------- + | Total energy : -839808.62620369 Ha -22852355.43404550 eV + | Total energy, T -> 0 : -839808.62637634 Ha -22852355.43874342 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62654899 Ha -22852355.44344135 eV + + Derived energy quantities: + | Kinetic energy : 852310.18591075 Ha 23192540.18208401 eV + | Electrostatic energy : -1657890.95530054 Ha -45113508.24375543 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290355 Ha -2.25592025 eV + | Sum of eigenvalues per atom : -26229.30334403 eV + | Total energy (T->0) per atom : -45073.67936636 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937562 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.418 s + | Time get_set_full_local_matrix_scalapack: 1.779712 s + Time summed over all CPUs for getting density from density matrix: real work 18210.180 s, elapsed 19991.428 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5948E-02 + | Change of sum of eigenvalues : -0.9531E+01 eV + | Change of total energy : -0.1085E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.816 s 120.790 s + | Charge density update : 43.823 s 43.828 s + | Density mixing & preconditioning : 7.954 s 7.912 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.803 s 8.804 s + | Integration : 25.753 s 25.756 s + | Solution of K.-S. eqns. : 34.340 s 34.349 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 125929.765 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001712397 + | Charge integration error : 0.0001712397 + | Normalization factor for density and gradient : 0.9999999883 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.935838E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148383E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.935925E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147784 eV/Angstrom + | Dipole correction potential jump : -0.15811746 eV + Time summed over all CPUs for potential: real work 4144.763 s, elapsed 4456.134 s + | RMS charge density error from multipole expansion : 0.425752E-01 + | Average real-space part of the electrostatic potential : -0.24845557 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11847.267 s, elapsed 13151.250 s + | Time get_set_full_local_matrix_scalapack: 1.953535 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.972 s + Finished solving standard eigenproblem + | Time : 21.547 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97398908 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99947700 eV (relative to internal zero) + | Occupation number: 1.99968729 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97090124 eV (relative to internal zero) + | Occupation number: 0.66233799 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857577 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02857905 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.36517111 Ha -13298267.96473055 eV + | XC energy correction : -34227.84991651 Ha -931387.18468633 eV + | XC potential correction : 44477.74505939 Ha 1210301.02250401 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.28202415 Ha 25831.27815810 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017359 Ha -0.00472363 eV + | --------------------------- + | Total energy : -839808.62615354 Ha -22852355.43268071 eV + | Total energy, T -> 0 : -839808.62632713 Ha -22852355.43740434 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62650072 Ha -22852355.44212797 eV + + Derived energy quantities: + | Kinetic energy : 852310.10766822 Ha 23192538.05299645 eV + | Electrostatic energy : -1657890.88390526 Ha -45113506.30099082 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290589 Ha -2.25598404 eV + | Sum of eigenvalues per atom : -26229.32537422 eV + | Total energy (T->0) per atom : -45073.67936372 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937303 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.430 s + | Time get_set_full_local_matrix_scalapack: 1.716020 s + Time summed over all CPUs for getting density from density matrix: real work 18203.833 s, elapsed 19957.706 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8595E-02 + | Change of sum of eigenvalues : -0.1117E+02 eV + | Change of total energy : 0.1365E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.669 s 120.640 s + | Charge density update : 43.705 s 43.708 s + | Density mixing & preconditioning : 7.941 s 7.900 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.811 s 8.811 s + | Integration : 25.787 s 25.789 s + | Solution of K.-S. eqns. : 34.286 s 34.291 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 130130.451 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001639399 + | Charge integration error : 0.0001639399 + | Normalization factor for density and gradient : 0.9999999888 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.110008E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148377E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.110004E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147229 eV/Angstrom + | Dipole correction potential jump : -0.15752353 eV + Time summed over all CPUs for potential: real work 4144.932 s, elapsed 4466.213 s + | RMS charge density error from multipole expansion : 0.425762E-01 + | Average real-space part of the electrostatic potential : -0.24846643 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11846.325 s, elapsed 13131.655 s + | Time get_set_full_local_matrix_scalapack: 2.016969 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.963 s + Finished solving standard eigenproblem + | Time : 21.622 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435820 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99947926 eV (relative to internal zero) + | Occupation number: 1.99961863 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97133076 eV (relative to internal zero) + | Occupation number: 0.66854597 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02814850 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02815203 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.67749253 Ha -13298276.46342885 eV + | XC energy correction : -34227.84203842 Ha -931386.97031283 eV + | XC potential correction : 44477.73468334 Ha 1210300.74015740 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.59684432 Ha 25839.84485069 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017336 Ha -0.00471741 eV + | --------------------------- + | Total energy : -839808.62615276 Ha -22852355.43265953 eV + | Total energy, T -> 0 : -839808.62632612 Ha -22852355.43737694 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649948 Ha -22852355.44209436 eV + + Derived energy quantities: + | Kinetic energy : 852310.02479017 Ha 23192535.79776989 eV + | Electrostatic energy : -1657890.80890451 Ha -45113504.26011659 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290845 Ha -2.25605369 eV + | Sum of eigenvalues per atom : -26229.34213694 eV + | Total energy (T->0) per atom : -45073.67936366 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.888888 s + Time summed over all CPUs for getting density from density matrix: real work 18202.963 s, elapsed 19962.401 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2525E-02 + | Change of sum of eigenvalues : -0.8499E+01 eV + | Change of total energy : 0.2118E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.829 s 120.787 s + | Charge density update : 43.743 s 43.742 s + | Density mixing & preconditioning : 7.951 s 7.908 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.831 s 8.831 s + | Integration : 25.750 s 25.749 s + | Solution of K.-S. eqns. : 34.410 s 34.415 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 130331.288 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000800776 + | Charge integration error : 0.0000800776 + | Normalization factor for density and gradient : 0.9999999945 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.794723E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148380E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.794966E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148061 eV/Angstrom + | Dipole correction potential jump : -0.15841422 eV + Time summed over all CPUs for potential: real work 4144.444 s, elapsed 4456.445 s + | RMS charge density error from multipole expansion : 0.425765E-01 + | Average real-space part of the electrostatic potential : -0.24846880 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11846.441 s, elapsed 13143.916 s + | Time get_set_full_local_matrix_scalapack: 2.014229 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.960 s + Finished solving standard eigenproblem + | Time : 21.587 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97442843 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99945981 eV (relative to internal zero) + | Occupation number: 1.99959983 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97146253 eV (relative to internal zero) + | Occupation number: 0.67489324 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02799728 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02800065 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.74667956 Ha -13298278.34610357 eV + | XC energy correction : -34227.84030545 Ha -931386.92315611 eV + | XC potential correction : 44477.73239832 Ha 1210300.67797891 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.66658269 Ha 25841.74252844 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017309 Ha -0.00471007 eV + | --------------------------- + | Total energy : -839808.62615345 Ha -22852355.43267827 eV + | Total energy, T -> 0 : -839808.62632654 Ha -22852355.43738834 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649963 Ha -22852355.44209842 eV + + Derived energy quantities: + | Kinetic energy : 852310.01027860 Ha 23192535.40288990 eV + | Electrostatic energy : -1657890.79612660 Ha -45113503.91241205 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290873 Ha -2.25606140 eV + | Sum of eigenvalues per atom : -26229.34585030 eV + | Total energy (T->0) per atom : -45073.67936369 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937298 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.877745 s + Time summed over all CPUs for getting density from density matrix: real work 18206.409 s, elapsed 19971.686 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1100E-02 + | Change of sum of eigenvalues : -0.1883E+01 eV + | Change of total energy : -0.1873E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.797 s 120.760 s + | Charge density update : 43.745 s 43.748 s + | Density mixing & preconditioning : 7.950 s 7.904 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.812 s 8.813 s + | Integration : 25.774 s 25.774 s + | Solution of K.-S. eqns. : 34.375 s 34.381 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 130532.096 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000582084 + | Charge integration error : 0.0000582084 + | Normalization factor for density and gradient : 0.9999999960 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.827736E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148383E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.827997E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147594 eV/Angstrom + | Dipole correction potential jump : -0.15791417 eV + Time summed over all CPUs for potential: real work 4143.964 s, elapsed 4455.409 s + | RMS charge density error from multipole expansion : 0.425766E-01 + | Average real-space part of the electrostatic potential : -0.24846905 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.052 s, elapsed 13135.317 s + | Time get_set_full_local_matrix_scalapack: 2.014084 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.939 s + Finished solving standard eigenproblem + | Time : 21.683 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97443961 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99941728 eV (relative to internal zero) + | Occupation number: 1.99958816 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97145042 eV (relative to internal zero) + | Occupation number: 0.67248789 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02796686 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02797025 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.73895493 Ha -13298278.13590577 eV + | XC energy correction : -34227.84014498 Ha -931386.91878946 eV + | XC potential correction : 44477.73218440 Ha 1210300.67215769 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.65891170 Ha 25841.53379018 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017313 Ha -0.00471111 eV + | --------------------------- + | Total energy : -839808.62615327 Ha -22852355.43267330 eV + | Total energy, T -> 0 : -839808.62632640 Ha -22852355.43738441 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649953 Ha -22852355.44209552 eV + + Derived energy quantities: + | Kinetic energy : 852310.01285509 Ha 23192535.47299977 eV + | Electrostatic energy : -1657890.79886338 Ha -45113503.98688361 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290862 Ha -2.25605840 eV + | Sum of eigenvalues per atom : -26229.34543571 eV + | Total energy (T->0) per atom : -45073.67936368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.421 s + | Time get_set_full_local_matrix_scalapack: 1.712002 s + Time summed over all CPUs for getting density from density matrix: real work 18209.241 s, elapsed 19964.517 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1021E-02 + | Change of sum of eigenvalues : 0.2102E+00 eV + | Change of total energy : 0.4967E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.959 s 120.934 s + | Charge density update : 43.752 s 43.755 s + | Density mixing & preconditioning : 7.952 s 7.908 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.809 s 8.809 s + | Integration : 25.755 s 25.759 s + | Solution of K.-S. eqns. : 34.548 s 34.555 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 130733.085 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000668101 + | Charge integration error : 0.0000668101 + | Normalization factor for density and gradient : 0.9999999954 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.552358E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148387E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.552400E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147317 eV/Angstrom + | Dipole correction potential jump : -0.15761830 eV + Time summed over all CPUs for potential: real work 4144.454 s, elapsed 4457.725 s + | RMS charge density error from multipole expansion : 0.425767E-01 + | Average real-space part of the electrostatic potential : -0.24846903 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11847.121 s, elapsed 13127.544 s + | Time get_set_full_local_matrix_scalapack: 2.033909 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.965 s + Finished solving standard eigenproblem + | Time : 21.690 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97441497 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99937914 eV (relative to internal zero) + | Occupation number: 1.99958517 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97140060 eV (relative to internal zero) + | Occupation number: 0.66989151 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02797854 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02798199 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.71191537 Ha -13298277.40012199 eV + | XC energy correction : -34227.84018761 Ha -931386.91994954 eV + | XC potential correction : 44477.73223748 Ha 1210300.67360214 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.63186144 Ha 25840.79771510 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017319 Ha -0.00471271 eV + | --------------------------- + | Total energy : -839808.62615352 Ha -22852355.43268022 eV + | Total energy, T -> 0 : -839808.62632671 Ha -22852355.43739293 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649990 Ha -22852355.44210565 eV + + Derived energy quantities: + | Kinetic energy : 852310.01850406 Ha 23192535.62671620 eV + | Electrostatic energy : -1657890.80446998 Ha -45113504.13944688 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290832 Ha -2.25605014 eV + | Sum of eigenvalues per atom : -26229.34398446 eV + | Total energy (T->0) per atom : -45073.67936369 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937299 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.464 s + | Time get_set_full_local_matrix_scalapack: 1.740571 s + Time summed over all CPUs for getting density from density matrix: real work 18202.441 s, elapsed 19954.273 s + Integration grid: deviation in total charge ( - N_e) = 3.219611E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8687E-03 + | Change of sum of eigenvalues : 0.7358E+00 eV + | Change of total energy : -0.6919E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.969 s 120.930 s + | Charge density update : 43.767 s 43.768 s + | Density mixing & preconditioning : 7.954 s 7.911 s + | Hartree multipole update : 0.099 s 0.100 s + | Hartree multipole summation : 8.830 s 8.831 s + | Integration : 25.744 s 25.745 s + | Solution of K.-S. eqns. : 34.513 s 34.519 s + | Total energy evaluation : 0.009 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 130934.058 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000729141 + | Charge integration error : 0.0000729141 + | Normalization factor for density and gradient : 0.9999999950 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.799082E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148393E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.798751E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147106 eV/Angstrom + | Dipole correction potential jump : -0.15739237 eV + Time summed over all CPUs for potential: real work 4144.246 s, elapsed 4427.145 s + | RMS charge density error from multipole expansion : 0.425767E-01 + | Average real-space part of the electrostatic potential : -0.24846687 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11846.046 s, elapsed 13145.970 s + | Time get_set_full_local_matrix_scalapack: 2.022468 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.950 s + Finished solving standard eigenproblem + | Time : 21.587 s + Finished back-transformation of eigenvectors + | Time : 3.135 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97429143 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99933431 eV (relative to internal zero) + | Occupation number: 1.99960229 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97123786 eV (relative to internal zero) + | Occupation number: 0.66585723 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02809645 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02809997 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.60844550 Ha -13298274.58456338 eV + | XC energy correction : -34227.84182840 Ha -931386.96459770 eV + | XC potential correction : 44477.73439256 Ha 1210300.73224484 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.52787707 Ha 25837.96815632 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017330 Ha -0.00471563 eV + | --------------------------- + | Total energy : -839808.62615373 Ha -22852355.43268586 eV + | Total energy, T -> 0 : -839808.62632702 Ha -22852355.43740148 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62650032 Ha -22852355.44211711 eV + + Derived energy quantities: + | Kinetic energy : 852310.04544871 Ha 23192536.35991735 eV + | Electrostatic energy : -1657890.82977404 Ha -45113504.82800551 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290714 Ha -2.25601799 eV + | Sum of eigenvalues per atom : -26229.33843109 eV + | Total energy (T->0) per atom : -45073.67936371 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937301 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.467 s + | Time get_set_full_local_matrix_scalapack: 1.791261 s + Time summed over all CPUs for getting density from density matrix: real work 18205.560 s, elapsed 19943.660 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1067E-02 + | Change of sum of eigenvalues : 0.2816E+01 eV + | Change of total energy : -0.5642E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.842 s 120.803 s + | Charge density update : 43.793 s 43.794 s + | Density mixing & preconditioning : 7.950 s 7.909 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.755 s 8.754 s + | Integration : 25.778 s 25.778 s + | Solution of K.-S. eqns. : 34.409 s 34.413 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 131134.908 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001209716 + | Charge integration error : 0.0001209716 + | Normalization factor for density and gradient : 0.9999999917 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.946853E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148397E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.946782E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147395 eV/Angstrom + | Dipole correction potential jump : -0.15770112 eV + Time summed over all CPUs for potential: real work 4144.522 s, elapsed 4463.112 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846800 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11845.657 s, elapsed 13148.403 s + | Time get_set_full_local_matrix_scalapack: 2.014776 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.957 s + Finished solving standard eigenproblem + | Time : 21.553 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97431226 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99929644 eV (relative to internal zero) + | Occupation number: 1.99958959 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97127814 eV (relative to internal zero) + | Occupation number: 0.66785810 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02801830 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02802178 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.63353900 Ha -13298275.26739223 eV + | XC energy correction : -34227.84108889 Ha -931386.94447455 eV + | XC potential correction : 44477.73341196 Ha 1210300.70556136 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.55321133 Ha 25838.65753668 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017322 Ha -0.00471355 eV + | --------------------------- + | Total energy : -839808.62615405 Ha -22852355.43269468 eV + | Total energy, T -> 0 : -839808.62632727 Ha -22852355.43740823 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62650049 Ha -22852355.44212179 eV + + Derived energy quantities: + | Kinetic energy : 852310.04794574 Ha 23192536.42786495 eV + | Electrostatic energy : -1657890.83301091 Ha -45113504.91608507 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290657 Ha -2.25600261 eV + | Sum of eigenvalues per atom : -26229.33977789 eV + | Total energy (T->0) per atom : -45073.67936372 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937302 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.823856 s + Time summed over all CPUs for getting density from density matrix: real work 18196.938 s, elapsed 19955.568 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1236E-02 + | Change of sum of eigenvalues : -0.6828E+00 eV + | Change of total energy : -0.8819E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.742 s 120.707 s + | Charge density update : 43.700 s 43.703 s + | Density mixing & preconditioning : 7.953 s 7.910 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.827 s 8.828 s + | Integration : 25.783 s 25.783 s + | Solution of K.-S. eqns. : 34.337 s 34.341 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 131335.665 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000471388 + | Charge integration error : 0.0000471388 + | Normalization factor for density and gradient : 0.9999999968 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.103645E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148402E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.103636E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148123 eV/Angstrom + | Dipole correction potential jump : -0.15848087 eV + Time summed over all CPUs for potential: real work 4145.108 s, elapsed 4463.803 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846601 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11846.225 s, elapsed 13136.073 s + | Time get_set_full_local_matrix_scalapack: 1.953999 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.983 s + Finished solving standard eigenproblem + | Time : 21.591 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97409736 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99921637 eV (relative to internal zero) + | Occupation number: 1.99961821 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97107151 eV (relative to internal zero) + | Occupation number: 0.66870912 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02814486 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02814830 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.49977753 Ha -13298271.62755764 eV + | XC energy correction : -34227.84265238 Ha -931386.98701931 eV + | XC potential correction : 44477.73546314 Ha 1210300.76137688 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.41896290 Ha 25835.00445105 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017320 Ha -0.00471308 eV + | --------------------------- + | Total energy : -839808.62615333 Ha -22852355.43267495 eV + | Total energy, T -> 0 : -839808.62632653 Ha -22852355.43738804 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649973 Ha -22852355.44210111 eV + + Derived energy quantities: + | Kinetic energy : 852310.07604104 Ha 23192537.19237689 eV + | Electrostatic energy : -1657890.85954199 Ha -45113505.63803254 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290534 Ha -2.25596911 eV + | Sum of eigenvalues per atom : -26229.33259873 eV + | Total energy (T->0) per atom : -45073.67936368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937298 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.425 s + | Time get_set_full_local_matrix_scalapack: 1.731978 s + Time summed over all CPUs for getting density from density matrix: real work 18204.605 s, elapsed 19944.683 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1241E-02 + | Change of sum of eigenvalues : 0.3640E+01 eV + | Change of total energy : 0.1973E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.707 s 120.675 s + | Charge density update : 43.692 s 43.694 s + | Density mixing & preconditioning : 7.948 s 7.902 s + | Hartree multipole update : 0.098 s 0.098 s + | Hartree multipole summation : 8.826 s 8.828 s + | Integration : 25.758 s 25.759 s + | Solution of K.-S. eqns. : 34.336 s 34.342 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 131536.390 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000130778 + | Charge integration error : 0.0000130778 + | Normalization factor for density and gradient : 0.9999999991 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.117129E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148402E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.117088E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148179 eV/Angstrom + | Dipole correction potential jump : -0.15854050 eV + Time summed over all CPUs for potential: real work 4144.867 s, elapsed 4443.522 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846670 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11846.614 s, elapsed 13169.438 s + | Time get_set_full_local_matrix_scalapack: 2.006846 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.001 s + Finished solving standard eigenproblem + | Time : 21.575 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97414949 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99922306 eV (relative to internal zero) + | Occupation number: 1.99960878 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97113707 eV (relative to internal zero) + | Occupation number: 0.67009285 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808599 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808942 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.54095497 Ha -13298272.74805276 eV + | XC energy correction : -34227.84218631 Ha -931386.97433689 eV + | XC potential correction : 44477.73484738 Ha 1210300.74462100 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.46029002 Ha 25836.12901931 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017317 Ha -0.00471215 eV + | --------------------------- + | Total energy : -839808.62615334 Ha -22852355.43267528 eV + | Total energy, T -> 0 : -839808.62632651 Ha -22852355.43738743 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649968 Ha -22852355.44209957 eV + + Derived energy quantities: + | Kinetic energy : 852310.07346106 Ha 23192537.12217225 eV + | Electrostatic energy : -1657890.85742810 Ha -45113505.58051064 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290529 Ha -2.25596773 eV + | Sum of eigenvalues per atom : -26229.33480878 eV + | Total energy (T->0) per atom : -45073.67936368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937298 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.433 s + | Time get_set_full_local_matrix_scalapack: 1.712403 s + Time summed over all CPUs for getting density from density matrix: real work 18207.390 s, elapsed 19946.006 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6963E-03 + | Change of sum of eigenvalues : -0.1120E+01 eV + | Change of total energy : -0.3326E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.778 s 120.741 s + | Charge density update : 43.680 s 43.682 s + | Density mixing & preconditioning : 7.950 s 7.904 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.787 s 8.787 s + | Integration : 25.823 s 25.824 s + | Solution of K.-S. eqns. : 34.397 s 34.402 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 131737.181 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000097777 + | Charge integration error : 0.0000097777 + | Normalization factor for density and gradient : 0.9999999993 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.115963E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148404E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.115974E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148910 eV/Angstrom + | Dipole correction potential jump : -0.15932209 eV + Time summed over all CPUs for potential: real work 4144.714 s, elapsed 4455.748 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846624 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11837.104 s, elapsed 13120.807 s + | Time get_set_full_local_matrix_scalapack: 1.984294 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.483 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97409949 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99923201 eV (relative to internal zero) + | Occupation number: 1.99962098 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97111581 eV (relative to internal zero) + | Occupation number: 0.67305728 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02811621 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02811963 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.52671299 Ha -13298272.36050879 eV + | XC energy correction : -34227.84264174 Ha -931386.98672988 eV + | XC potential correction : 44477.73543985 Ha 1210300.76074292 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.44591106 Ha 25835.73774790 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017312 Ha -0.00471081 eV + | --------------------------- + | Total energy : -839808.62615328 Ha -22852355.43267379 eV + | Total energy, T -> 0 : -839808.62632640 Ha -22852355.43738460 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649952 Ha -22852355.44209541 eV + + Derived energy quantities: + | Kinetic energy : 852310.08726938 Ha 23192537.49791566 eV + | Electrostatic energy : -1657890.87078093 Ha -45113505.94385957 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290445 Ha -2.25594493 eV + | Sum of eigenvalues per atom : -26229.33404440 eV + | Total energy (T->0) per atom : -45073.67936368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.481 s + | Time get_set_full_local_matrix_scalapack: 1.704741 s + Time summed over all CPUs for getting density from density matrix: real work 18156.729 s, elapsed 19867.582 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5635E-03 + | Change of sum of eigenvalues : 0.3875E+00 eV + | Change of total energy : 0.1495E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.462 s 120.426 s + | Charge density update : 43.569 s 43.571 s + | Density mixing & preconditioning : 7.951 s 7.905 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.811 s 8.812 s + | Integration : 25.727 s 25.728 s + | Solution of K.-S. eqns. : 34.265 s 34.269 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 131937.654 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000194601 + | Charge integration error : 0.0000194601 + | Normalization factor for density and gradient : 0.9999999987 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.122966E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148405E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.123009E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148355 eV/Angstrom + | Dipole correction potential jump : -0.15872907 eV + Time summed over all CPUs for potential: real work 4143.862 s, elapsed 4423.799 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846683 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11837.407 s, elapsed 13123.870 s + | Time get_set_full_local_matrix_scalapack: 2.010341 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.527 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97416029 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99924921 eV (relative to internal zero) + | Occupation number: 1.99961199 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97115460 eV (relative to internal zero) + | Occupation number: 0.67078690 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02809460 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02809805 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.55411671 Ha -13298273.10620180 eV + | XC energy correction : -34227.84223818 Ha -931386.97574846 eV + | XC potential correction : 44477.73490746 Ha 1210300.74625585 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.47344370 Ha 25836.48694907 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017317 Ha -0.00471232 eV + | --------------------------- + | Total energy : -839808.62615319 Ha -22852355.43267128 eV + | Total energy, T -> 0 : -839808.62632637 Ha -22852355.43738360 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649954 Ha -22852355.44209592 eV + + Derived energy quantities: + | Kinetic energy : 852310.08411963 Ha 23192537.41220672 eV + | Electrostatic energy : -1657890.86803465 Ha -45113505.86912954 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290452 Ha -2.25594677 eV + | Sum of eigenvalues per atom : -26229.33551519 eV + | Total energy (T->0) per atom : -45073.67936368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.824602 s + Time summed over all CPUs for getting density from density matrix: real work 18163.957 s, elapsed 19858.568 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3416E-03 + | Change of sum of eigenvalues : -0.7457E+00 eV + | Change of total energy : 0.2512E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.340 s 120.308 s + | Charge density update : 43.492 s 43.495 s + | Density mixing & preconditioning : 7.934 s 7.891 s + | Hartree multipole update : 0.094 s 0.094 s + | Hartree multipole summation : 8.748 s 8.748 s + | Integration : 25.733 s 25.735 s + | Solution of K.-S. eqns. : 34.288 s 34.293 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 132138.011 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000030127 + | Charge integration error : 0.0000030127 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.109171E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148406E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.109203E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148682 eV/Angstrom + | Dipole correction potential jump : -0.15907909 eV + Time summed over all CPUs for potential: real work 4143.796 s, elapsed 4444.862 s + | RMS charge density error from multipole expansion : 0.425772E-01 + | Average real-space part of the electrostatic potential : -0.24846708 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11837.858 s, elapsed 13114.169 s + | Time get_set_full_local_matrix_scalapack: 2.015717 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.585 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97418365 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99927174 eV (relative to internal zero) + | Occupation number: 1.99961182 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97120052 eV (relative to internal zero) + | Occupation number: 0.67311319 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02807122 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02807463 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58020163 Ha -13298273.81600862 eV + | XC energy correction : -34227.84213995 Ha -931386.97307552 eV + | XC potential correction : 44477.73477426 Ha 1210300.74263140 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.49956351 Ha 25837.19770522 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017312 Ha -0.00471085 eV + | --------------------------- + | Total energy : -839808.62615327 Ha -22852355.43267345 eV + | Total energy, T -> 0 : -839808.62632639 Ha -22852355.43738430 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649951 Ha -22852355.44209515 eV + + Derived energy quantities: + | Kinetic energy : 852310.08739744 Ha 23192537.50140042 eV + | Electrostatic energy : -1657890.87141076 Ha -45113505.96099835 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290424 Ha -2.25593908 eV + | Sum of eigenvalues per atom : -26229.33691520 eV + | Total energy (T->0) per atom : -45073.67936368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.296 s + | Time get_set_full_local_matrix_scalapack: 1.887550 s + Time summed over all CPUs for getting density from density matrix: real work 18155.783 s, elapsed 19896.920 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2875E-03 + | Change of sum of eigenvalues : -0.7098E+00 eV + | Change of total energy : -0.2170E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.541 s 120.503 s + | Charge density update : 43.624 s 43.626 s + | Density mixing & preconditioning : 7.955 s 7.908 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.788 s 8.789 s + | Integration : 25.715 s 25.716 s + | Solution of K.-S. eqns. : 34.319 s 34.323 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 132338.567 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000053765 + | Charge integration error : 0.0000053765 + | Normalization factor for density and gradient : 0.9999999996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.106203E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148407E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.106192E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148624 eV/Angstrom + | Dipole correction potential jump : -0.15901608 eV + Time summed over all CPUs for potential: real work 4144.077 s, elapsed 4454.844 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846685 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.664 s, elapsed 13112.242 s + | Time get_set_full_local_matrix_scalapack: 2.026090 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.889 s + Finished solving standard eigenproblem + | Time : 21.437 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97417240 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99927722 eV (relative to internal zero) + | Occupation number: 1.99961529 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97118468 eV (relative to internal zero) + | Occupation number: 0.67264018 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02809255 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02809595 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.56910634 Ha -13298273.51409058 eV + | XC energy correction : -34227.84237839 Ha -931386.97956365 eV + | XC potential correction : 44477.73508558 Ha 1210300.75110272 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.48839539 Ha 25836.89380535 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017313 Ha -0.00471124 eV + | --------------------------- + | Total energy : -839808.62615322 Ha -22852355.43267209 eV + | Total energy, T -> 0 : -839808.62632636 Ha -22852355.43738333 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649949 Ha -22852355.44209457 eV + + Derived energy quantities: + | Kinetic energy : 852310.09316995 Ha 23192537.65847840 eV + | Electrostatic energy : -1657890.87694479 Ha -45113506.11158684 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290404 Ha -2.25593369 eV + | Sum of eigenvalues per atom : -26229.33631971 eV + | Total energy (T->0) per atom : -45073.67936368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.911010 s + Time summed over all CPUs for getting density from density matrix: real work 18161.244 s, elapsed 19877.400 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2125E-03 + | Change of sum of eigenvalues : 0.3019E+00 eV + | Change of total energy : 0.1359E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.472 s 120.433 s + | Charge density update : 43.589 s 43.591 s + | Density mixing & preconditioning : 7.944 s 7.895 s + | Hartree multipole update : 0.094 s 0.094 s + | Hartree multipole summation : 8.808 s 8.809 s + | Integration : 25.711 s 25.712 s + | Solution of K.-S. eqns. : 34.275 s 34.279 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 132539.050 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000031328 + | Charge integration error : 0.0000031328 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.986960E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148408E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.987095E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148561 eV/Angstrom + | Dipole correction potential jump : -0.15894905 eV + Time summed over all CPUs for potential: real work 4144.621 s, elapsed 4442.239 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846682 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.361 s, elapsed 13122.794 s + | Time get_set_full_local_matrix_scalapack: 2.001867 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.872 s + Finished solving standard eigenproblem + | Time : 21.432 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97417713 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99928074 eV (relative to internal zero) + | Occupation number: 1.99961504 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97118717 eV (relative to internal zero) + | Occupation number: 0.67240960 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02809357 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02809699 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.57029448 Ha -13298273.54642141 eV + | XC energy correction : -34227.84246420 Ha -931386.98189881 eV + | XC potential correction : 44477.73519653 Ha 1210300.75412203 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.48955842 Ha 25836.92545297 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017314 Ha -0.00471148 eV + | --------------------------- + | Total energy : -839808.62615319 Ha -22852355.43267117 eV + | Total energy, T -> 0 : -839808.62632633 Ha -22852355.43738265 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649948 Ha -22852355.44209413 eV + + Derived energy quantities: + | Kinetic energy : 852310.09651466 Ha 23192537.74949257 eV + | Electrostatic energy : -1657890.88020365 Ha -45113506.20026493 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290398 Ha -2.25593209 eV + | Sum of eigenvalues per atom : -26229.33638347 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.845841 s + Time summed over all CPUs for getting density from density matrix: real work 18164.599 s, elapsed 19890.925 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1900E-03 + | Change of sum of eigenvalues : -0.3233E-01 eV + | Change of total energy : 0.9187E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.417 s 120.381 s + | Charge density update : 43.559 s 43.561 s + | Density mixing & preconditioning : 7.952 s 7.906 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.809 s 8.810 s + | Integration : 25.732 s 25.733 s + | Solution of K.-S. eqns. : 34.225 s 34.230 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 132739.483 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000063841 + | Charge integration error : 0.0000063841 + | Normalization factor for density and gradient : 0.9999999996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.113137E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148410E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.113119E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148539 eV/Angstrom + | Dipole correction potential jump : -0.15892574 eV + Time summed over all CPUs for potential: real work 4145.248 s, elapsed 4442.310 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846695 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.668 s, elapsed 13143.092 s + | Time get_set_full_local_matrix_scalapack: 1.948448 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.474 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97419571 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99929418 eV (relative to internal zero) + | Occupation number: 1.99961398 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97120812 eV (relative to internal zero) + | Occupation number: 0.67265356 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808606 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808947 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58145756 Ha -13298273.85018421 eV + | XC energy correction : -34227.84249549 Ha -931386.98275028 eV + | XC potential correction : 44477.73523385 Ha 1210300.75513739 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50071547 Ha 25837.22905181 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017314 Ha -0.00471130 eV + | --------------------------- + | Total energy : -839808.62615319 Ha -22852355.43267123 eV + | Total energy, T -> 0 : -839808.62632633 Ha -22852355.43738253 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649947 Ha -22852355.44209384 eV + + Derived energy quantities: + | Kinetic energy : 852310.10139700 Ha 23192537.88234779 eV + | Electrostatic energy : -1657890.88505470 Ha -45113506.33226874 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592915 eV + | Sum of eigenvalues per atom : -26229.33698261 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937297 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.862332 s + Time summed over all CPUs for getting density from density matrix: real work 18155.939 s, elapsed 19889.560 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1623E-03 + | Change of sum of eigenvalues : -0.3038E+00 eV + | Change of total energy : -0.5702E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.307 s 120.268 s + | Charge density update : 43.558 s 43.560 s + | Density mixing & preconditioning : 7.949 s 7.901 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.784 s 8.785 s + | Integration : 25.771 s 25.772 s + | Solution of K.-S. eqns. : 34.105 s 34.109 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 132939.798 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000025648 + | Charge integration error : 0.0000025648 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.756790E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148411E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.757053E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148411 eV/Angstrom + | Dipole correction potential jump : -0.15878861 eV + Time summed over all CPUs for potential: real work 4145.149 s, elapsed 4457.329 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846698 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11835.956 s, elapsed 13129.022 s + | Time get_set_full_local_matrix_scalapack: 2.004849 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.446 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421264 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930052 eV (relative to internal zero) + | Occupation number: 1.99961178 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122134 eV (relative to internal zero) + | Occupation number: 0.67227072 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02807918 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808259 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58797842 Ha -13298274.02762585 eV + | XC energy correction : -34227.84255875 Ha -931386.98447165 eV + | XC potential correction : 44477.73531488 Ha 1210300.75734247 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50721860 Ha 25837.40601097 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017314 Ha -0.00471150 eV + | --------------------------- + | Total energy : -839808.62615315 Ha -22852355.43266999 eV + | Total energy, T -> 0 : -839808.62632629 Ha -22852355.43738149 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649943 Ha -22852355.44209300 eV + + Derived energy quantities: + | Kinetic energy : 852310.10473252 Ha 23192537.97311186 eV + | Electrostatic energy : -1657890.88832691 Ha -45113506.42131019 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592913 eV + | Sum of eigenvalues per atom : -26229.33733260 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.864265 s + Time summed over all CPUs for getting density from density matrix: real work 18162.097 s, elapsed 19870.525 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1756E-03 + | Change of sum of eigenvalues : -0.1774E+00 eV + | Change of total energy : 0.1235E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.413 s 120.382 s + | Charge density update : 43.539 s 43.540 s + | Density mixing & preconditioning : 7.943 s 7.900 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.813 s 8.814 s + | Integration : 25.744 s 25.746 s + | Solution of K.-S. eqns. : 34.235 s 34.241 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 133140.230 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000020704 + | Charge integration error : 0.0000020704 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.743777E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148412E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.743389E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148391 eV/Angstrom + | Dipole correction potential jump : -0.15876712 eV + Time summed over all CPUs for potential: real work 4144.234 s, elapsed 4436.056 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846691 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.151 s, elapsed 13123.573 s + | Time get_set_full_local_matrix_scalapack: 2.014815 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.905 s + Finished solving standard eigenproblem + | Time : 21.461 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97420689 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99929970 eV (relative to internal zero) + | Occupation number: 1.99961280 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121316 eV (relative to internal zero) + | Occupation number: 0.67202033 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808653 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808995 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58260528 Ha -13298273.88141526 eV + | XC energy correction : -34227.84263949 Ha -931386.98666865 eV + | XC potential correction : 44477.73542032 Ha 1210300.76021160 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50182079 Ha 25837.25912890 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471167 eV + | --------------------------- + | Total energy : -839808.62615312 Ha -22852355.43266934 eV + | Total energy, T -> 0 : -839808.62632627 Ha -22852355.43738101 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649942 Ha -22852355.44209268 eV + + Derived energy quantities: + | Kinetic energy : 852310.10670008 Ha 23192538.02665183 eV + | Electrostatic energy : -1657890.89021371 Ha -45113506.47265252 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290383 Ha -2.25592803 eV + | Sum of eigenvalues per atom : -26229.33704421 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.895636 s + Time summed over all CPUs for getting density from density matrix: real work 18163.406 s, elapsed 19864.122 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8012E-04 + | Change of sum of eigenvalues : 0.1462E+00 eV + | Change of total energy : 0.6494E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.399 s 120.362 s + | Charge density update : 43.554 s 43.556 s + | Density mixing & preconditioning : 7.955 s 7.908 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.772 s 8.772 s + | Integration : 25.733 s 25.735 s + | Solution of K.-S. eqns. : 34.246 s 34.250 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 133340.638 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000022260 + | Charge integration error : 0.0000022260 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.154895E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148413E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.154926E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148285 eV/Angstrom + | Dipole correction potential jump : -0.15865436 eV + Time summed over all CPUs for potential: real work 4143.998 s, elapsed 4436.061 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846698 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.757 s, elapsed 13121.090 s + | Time get_set_full_local_matrix_scalapack: 2.022892 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421707 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930291 eV (relative to internal zero) + | Occupation number: 1.99961135 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121929 eV (relative to internal zero) + | Occupation number: 0.67160217 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808362 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808704 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58592552 Ha -13298273.97176353 eV + | XC energy correction : -34227.84265974 Ha -931386.98721973 eV + | XC potential correction : 44477.73544536 Ha 1210300.76089304 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50513627 Ha 25837.34934771 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017316 Ha -0.00471191 eV + | --------------------------- + | Total energy : -839808.62615309 Ha -22852355.43266843 eV + | Total energy, T -> 0 : -839808.62632625 Ha -22852355.43738034 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649941 Ha -22852355.44209225 eV + + Derived energy quantities: + | Kinetic energy : 852310.10880962 Ha 23192538.08405552 eV + | Electrostatic energy : -1657890.89230297 Ha -45113506.52950423 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290384 Ha -2.25592830 eV + | Sum of eigenvalues per atom : -26229.33722241 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.901454 s + Time summed over all CPUs for getting density from density matrix: real work 18167.209 s, elapsed 19905.163 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5180E-04 + | Change of sum of eigenvalues : -0.9035E-01 eV + | Change of total energy : 0.9092E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.528 s 120.497 s + | Charge density update : 43.641 s 43.644 s + | Density mixing & preconditioning : 7.956 s 7.913 s + | Hartree multipole update : 0.094 s 0.095 s + | Hartree multipole summation : 8.772 s 8.772 s + | Integration : 25.728 s 25.730 s + | Solution of K.-S. eqns. : 34.286 s 34.291 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 133541.185 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999994225 + | Charge integration error : -0.0000005775 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.569256E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148413E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.569002E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148330 eV/Angstrom + | Dipole correction potential jump : -0.15870186 eV + Time summed over all CPUs for potential: real work 4143.957 s, elapsed 4431.751 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846699 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.285 s, elapsed 13116.633 s + | Time get_set_full_local_matrix_scalapack: 2.015152 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.608 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421650 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930454 eV (relative to internal zero) + | Occupation number: 1.99961181 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122106 eV (relative to internal zero) + | Occupation number: 0.67184377 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808348 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808690 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58694380 Ha -13298273.99947233 eV + | XC energy correction : -34227.84266079 Ha -931386.98724834 eV + | XC potential correction : 44477.73544633 Ha 1210300.76091937 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50615462 Ha 25837.37705842 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471176 eV + | --------------------------- + | Total energy : -839808.62615310 Ha -22852355.43266882 eV + | Total energy, T -> 0 : -839808.62632626 Ha -22852355.43738058 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649941 Ha -22852355.44209234 eV + + Derived energy quantities: + | Kinetic energy : 852310.10927301 Ha 23192538.09666494 eV + | Electrostatic energy : -1657890.89276532 Ha -45113506.54208541 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290381 Ha -2.25592758 eV + | Sum of eigenvalues per atom : -26229.33727707 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 1.849530 s + Time summed over all CPUs for getting density from density matrix: real work 18163.005 s, elapsed 19914.533 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6778E-04 + | Change of sum of eigenvalues : -0.2771E-01 eV + | Change of total energy : -0.3833E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.548 s 120.513 s + | Charge density update : 43.637 s 43.640 s + | Density mixing & preconditioning : 7.949 s 7.902 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.763 s 8.764 s + | Integration : 25.719 s 25.721 s + | Solution of K.-S. eqns. : 34.338 s 34.345 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 133741.749 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999986017 + | Charge integration error : -0.0000013983 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.716890E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148413E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.716900E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148331 eV/Angstrom + | Dipole correction potential jump : -0.15870356 eV + Time summed over all CPUs for potential: real work 4143.720 s, elapsed 4442.055 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846699 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.056 s, elapsed 13119.299 s + | Time get_set_full_local_matrix_scalapack: 2.006226 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.877 s + Finished solving standard eigenproblem + | Time : 21.461 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421644 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930529 eV (relative to internal zero) + | Occupation number: 1.99961198 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122102 eV (relative to internal zero) + | Occupation number: 0.67184511 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808427 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808769 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58680331 Ha -13298273.99564950 eV + | XC energy correction : -34227.84268478 Ha -931386.98790094 eV + | XC potential correction : 44477.73547745 Ha 1210300.76176614 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50600701 Ha 25837.37304180 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471178 eV + | --------------------------- + | Total energy : -839808.62615309 Ha -22852355.43266844 eV + | Total energy, T -> 0 : -839808.62632624 Ha -22852355.43738022 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649940 Ha -22852355.44209200 eV + + Derived energy quantities: + | Kinetic energy : 852310.11002699 Ha 23192538.11718179 eV + | Electrostatic energy : -1657890.89349530 Ha -45113506.56194930 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290382 Ha -2.25592763 eV + | Sum of eigenvalues per atom : -26229.33726953 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.848893 s + Time summed over all CPUs for getting density from density matrix: real work 18160.308 s, elapsed 19888.212 s + Integration grid: deviation in total charge ( - N_e) = 3.092282E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2883E-04 + | Change of sum of eigenvalues : 0.3823E-02 eV + | Change of total energy : 0.3738E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.420 s 120.384 s + | Charge density update : 43.597 s 43.600 s + | Density mixing & preconditioning : 7.953 s 7.907 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.783 s 8.784 s + | Integration : 25.725 s 25.727 s + | Solution of K.-S. eqns. : 34.223 s 34.226 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 133942.180 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999986099 + | Charge integration error : -0.0000013901 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.100051E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148413E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.100024E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148344 eV/Angstrom + | Dipole correction potential jump : -0.15871735 eV + Time summed over all CPUs for potential: real work 4144.133 s, elapsed 4455.152 s + | RMS charge density error from multipole expansion : 0.425771E-01 + | Average real-space part of the electrostatic potential : -0.24846702 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11835.161 s, elapsed 13126.164 s + | Time get_set_full_local_matrix_scalapack: 1.954975 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.848 s + Finished solving standard eigenproblem + | Time : 21.464 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421752 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930644 eV (relative to internal zero) + | Occupation number: 1.99961199 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122295 eV (relative to internal zero) + | Occupation number: 0.67193270 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808349 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808691 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58800042 Ha -13298274.02822460 eV + | XC energy correction : -34227.84268812 Ha -931386.98799183 eV + | XC potential correction : 44477.73548131 Ha 1210300.76187125 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50720360 Ha 25837.40560265 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471174 eV + | --------------------------- + | Total energy : -839808.62615309 Ha -22852355.43266847 eV + | Total energy, T -> 0 : -839808.62632624 Ha -22852355.43738020 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649940 Ha -22852355.44209194 eV + + Derived energy quantities: + | Kinetic energy : 852310.11062294 Ha 23192538.13339831 eV + | Electrostatic energy : -1657890.89408791 Ha -45113506.57807494 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290383 Ha -2.25592791 eV + | Sum of eigenvalues per atom : -26229.33733378 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.782894 s + Time summed over all CPUs for getting density from density matrix: real work 18167.054 s, elapsed 19881.451 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2464E-04 + | Change of sum of eigenvalues : -0.3258E-01 eV + | Change of total energy : -0.2217E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.400 s 120.366 s + | Charge density update : 43.543 s 43.545 s + | Density mixing & preconditioning : 7.953 s 7.910 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.832 s 8.832 s + | Integration : 25.738 s 25.740 s + | Solution of K.-S. eqns. : 34.195 s 34.198 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 134142.593 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000006953 + | Charge integration error : 0.0000006953 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.670485E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.669996E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148292 eV/Angstrom + | Dipole correction potential jump : -0.15866107 eV + Time summed over all CPUs for potential: real work 4144.488 s, elapsed 4461.679 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846709 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11836.064 s, elapsed 13128.836 s + | Time get_set_full_local_matrix_scalapack: 2.025984 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.848 s + Finished solving standard eigenproblem + | Time : 21.502 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97422109 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930816 eV (relative to internal zero) + | Occupation number: 1.99961161 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122416 eV (relative to internal zero) + | Occupation number: 0.67168955 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808400 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808742 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58884755 Ha -13298274.05127610 eV + | XC energy correction : -34227.84270182 Ha -931386.98836486 eV + | XC potential correction : 44477.73549765 Ha 1210300.76231574 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50804812 Ha 25837.42858334 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017316 Ha -0.00471191 eV + | --------------------------- + | Total energy : -839808.62615307 Ha -22852355.43266781 eV + | Total energy, T -> 0 : -839808.62632622 Ha -22852355.43737972 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649938 Ha -22852355.44209163 eV + + Derived energy quantities: + | Kinetic energy : 852310.11271048 Ha 23192538.19020315 eV + | Electrostatic energy : -1657890.89616172 Ha -45113506.63450611 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290384 Ha -2.25592839 eV + | Sum of eigenvalues per atom : -26229.33737924 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.865918 s + Time summed over all CPUs for getting density from density matrix: real work 18141.205 s, elapsed 19892.711 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2340E-04 + | Change of sum of eigenvalues : -0.2305E-01 eV + | Change of total energy : 0.6526E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.419 s 120.390 s + | Charge density update : 43.606 s 43.610 s + | Density mixing & preconditioning : 7.961 s 7.917 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.823 s 8.823 s + | Integration : 25.743 s 25.745 s + | Solution of K.-S. eqns. : 34.150 s 34.155 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 134343.033 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998406 + | Charge integration error : -0.0000001594 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.608858E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.608912E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148333 eV/Angstrom + | Dipole correction potential jump : -0.15870570 eV + Time summed over all CPUs for potential: real work 4144.394 s, elapsed 4426.545 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.232 s, elapsed 13123.175 s + | Time get_set_full_local_matrix_scalapack: 1.934531 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.865 s + Finished solving standard eigenproblem + | Time : 21.448 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421910 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930819 eV (relative to internal zero) + | Occupation number: 1.99961203 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122437 eV (relative to internal zero) + | Occupation number: 0.67191719 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808381 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808723 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58885317 Ha -13298274.05142911 eV + | XC energy correction : -34227.84270488 Ha -931386.98844798 eV + | XC potential correction : 44477.73550121 Ha 1210300.76241263 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50805324 Ha 25837.42872244 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471176 eV + | --------------------------- + | Total energy : -839808.62615307 Ha -22852355.43266795 eV + | Total energy, T -> 0 : -839808.62632622 Ha -22852355.43737970 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649938 Ha -22852355.44209146 eV + + Derived energy quantities: + | Kinetic energy : 852310.11326375 Ha 23192538.20525833 eV + | Electrostatic energy : -1657890.89671194 Ha -45113506.64947829 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290383 Ha -2.25592794 eV + | Sum of eigenvalues per atom : -26229.33737954 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.830142 s + Time summed over all CPUs for getting density from density matrix: real work 18146.639 s, elapsed 19897.099 s + Integration grid: deviation in total charge ( - N_e) = 3.310561E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3891E-04 + | Change of sum of eigenvalues : -0.1530E-03 eV + | Change of total energy : -0.1362E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.165 s 120.137 s + | Charge density update : 43.558 s 43.563 s + | Density mixing & preconditioning : 7.955 s 7.910 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.753 s 8.755 s + | Integration : 25.730 s 25.734 s + | Solution of K.-S. eqns. : 34.029 s 34.035 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 134543.217 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999993069 + | Charge integration error : -0.0000006931 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.102890E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.102872E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148337 eV/Angstrom + | Dipole correction potential jump : -0.15870963 eV + Time summed over all CPUs for potential: real work 4143.557 s, elapsed 4465.819 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11831.568 s, elapsed 13124.752 s + | Time get_set_full_local_matrix_scalapack: 2.000211 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.522 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421618 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930621 eV (relative to internal zero) + | Occupation number: 1.99961222 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122155 eV (relative to internal zero) + | Occupation number: 0.67192723 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808466 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808808 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58693988 Ha -13298273.99936572 eV + | XC energy correction : -34227.84272959 Ha -931386.98912031 eV + | XC potential correction : 44477.73553312 Ha 1210300.76328107 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50613274 Ha 25837.37646319 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471173 eV + | --------------------------- + | Total energy : -839808.62615306 Ha -22852355.43266770 eV + | Total energy, T -> 0 : -839808.62632621 Ha -22852355.43737943 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649937 Ha -22852355.44209116 eV + + Derived energy quantities: + | Kinetic energy : 852310.11423810 Ha 23192538.23177184 eV + | Electrostatic energy : -1657890.89766157 Ha -45113506.67531923 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290384 Ha -2.25592836 eV + | Sum of eigenvalues per atom : -26229.33727686 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.850489 s + Time summed over all CPUs for getting density from density matrix: real work 18140.192 s, elapsed 19872.219 s + Integration grid: deviation in total charge ( - N_e) = 3.237801E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1511E-04 + | Change of sum of eigenvalues : 0.5206E-01 eV + | Change of total energy : 0.2439E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.370 s 120.338 s + | Charge density update : 43.526 s 43.527 s + | Density mixing & preconditioning : 7.942 s 7.899 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.830 s 8.830 s + | Integration : 25.735 s 25.738 s + | Solution of K.-S. eqns. : 34.197 s 34.200 s + | Total energy evaluation : 0.005 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 134743.604 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999995942 + | Charge integration error : -0.0000004058 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.531224E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.531207E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148321 eV/Angstrom + | Dipole correction potential jump : -0.15869280 eV + Time summed over all CPUs for potential: real work 4143.538 s, elapsed 4464.864 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846712 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.237 s, elapsed 13119.036 s + | Time get_set_full_local_matrix_scalapack: 1.974839 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.588 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421693 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930525 eV (relative to internal zero) + | Occupation number: 1.99961187 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122166 eV (relative to internal zero) + | Occupation number: 0.67186109 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808359 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808701 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58702389 Ha -13298274.00165189 eV + | XC energy correction : -34227.84272971 Ha -931386.98912356 eV + | XC potential correction : 44477.73553310 Ha 1210300.76328038 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50621690 Ha 25837.37875321 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471176 eV + | --------------------------- + | Total energy : -839808.62615306 Ha -22852355.43266779 eV + | Total energy, T -> 0 : -839808.62632622 Ha -22852355.43737955 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649937 Ha -22852355.44209130 eV + + Derived energy quantities: + | Kinetic energy : 852310.11444021 Ha 23192538.23727151 eV + | Electrostatic energy : -1657890.89786357 Ha -45113506.68081573 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592908 eV + | Sum of eigenvalues per atom : -26229.33728136 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.861325 s + Time summed over all CPUs for getting density from density matrix: real work 18142.257 s, elapsed 19902.327 s + Integration grid: deviation in total charge ( - N_e) = 3.310561E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1395E-04 + | Change of sum of eigenvalues : -0.2286E-02 eV + | Change of total energy : -0.8236E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.484 s 120.443 s + | Charge density update : 43.585 s 43.587 s + | Density mixing & preconditioning : 7.956 s 7.910 s + | Hartree multipole update : 0.091 s 0.092 s + | Hartree multipole summation : 8.828 s 8.828 s + | Integration : 25.725 s 25.724 s + | Solution of K.-S. eqns. : 34.235 s 34.242 s + | Total energy evaluation : 0.005 s 0.011 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 134944.097 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000189 + | Charge integration error : 0.0000000189 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.600617E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.600989E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148344 eV/Angstrom + | Dipole correction potential jump : -0.15871672 eV + Time summed over all CPUs for potential: real work 4144.260 s, elapsed 4454.898 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.225 s, elapsed 13117.877 s + | Time get_set_full_local_matrix_scalapack: 2.010944 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.844 s + Finished solving standard eigenproblem + | Time : 21.521 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421439 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930446 eV (relative to internal zero) + | Occupation number: 1.99961223 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122002 eV (relative to internal zero) + | Occupation number: 0.67195369 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808444 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808786 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58593978 Ha -13298273.97215152 eV + | XC energy correction : -34227.84274521 Ha -931386.98954539 eV + | XC potential correction : 44477.73555320 Ha 1210300.76382737 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50512818 Ha 25837.34912773 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471170 eV + | --------------------------- + | Total energy : -839808.62615306 Ha -22852355.43266774 eV + | Total energy, T -> 0 : -839808.62632621 Ha -22852355.43737944 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649937 Ha -22852355.44209114 eV + + Derived energy quantities: + | Kinetic energy : 852310.11497551 Ha 23192538.25183779 eV + | Electrostatic energy : -1657890.89838336 Ha -45113506.69496014 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290386 Ha -2.25592890 eV + | Sum of eigenvalues per atom : -26229.33722318 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.845917 s + Time summed over all CPUs for getting density from density matrix: real work 18141.771 s, elapsed 19845.538 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9832E-05 + | Change of sum of eigenvalues : 0.2950E-01 eV + | Change of total energy : 0.5069E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.274 s 120.238 s + | Charge density update : 43.463 s 43.466 s + | Density mixing & preconditioning : 7.950 s 7.904 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.813 s 8.814 s + | Integration : 25.722 s 25.723 s + | Solution of K.-S. eqns. : 34.188 s 34.192 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 135144.386 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004321 + | Charge integration error : 0.0000004321 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.104958E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.104916E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148335 eV/Angstrom + | Dipole correction potential jump : -0.15870689 eV + Time summed over all CPUs for potential: real work 4143.972 s, elapsed 4458.245 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11831.921 s, elapsed 13134.359 s + | Time get_set_full_local_matrix_scalapack: 2.010119 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.450 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421530 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930403 eV (relative to internal zero) + | Occupation number: 1.99961195 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122053 eV (relative to internal zero) + | Occupation number: 0.67191242 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808350 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808692 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58624372 Ha -13298273.98042227 eV + | XC energy correction : -34227.84275179 Ha -931386.98972455 eV + | XC potential correction : 44477.73556158 Ha 1210300.76405560 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50543033 Ha 25837.35734956 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471173 eV + | --------------------------- + | Total energy : -839808.62615306 Ha -22852355.43266760 eV + | Total energy, T -> 0 : -839808.62632621 Ha -22852355.43737933 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209106 eV + + Derived energy quantities: + | Kinetic energy : 852310.11538145 Ha 23192538.26288410 eV + | Electrostatic energy : -1657890.89878272 Ha -45113506.70582714 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592909 eV + | Sum of eigenvalues per atom : -26229.33723949 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.975794 s + Time summed over all CPUs for getting density from density matrix: real work 18149.184 s, elapsed 19915.771 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1530E-04 + | Change of sum of eigenvalues : -0.8271E-02 eV + | Change of total energy : 0.1394E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.599 s 120.559 s + | Charge density update : 43.726 s 43.726 s + | Density mixing & preconditioning : 7.960 s 7.913 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.818 s 8.819 s + | Integration : 25.755 s 25.756 s + | Solution of K.-S. eqns. : 34.185 s 34.191 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 135344.995 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004944 + | Charge integration error : 0.0000004944 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.122649E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.122654E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148337 eV/Angstrom + | Dipole correction potential jump : -0.15870996 eV + Time summed over all CPUs for potential: real work 4144.904 s, elapsed 4463.892 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846710 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11831.584 s, elapsed 13123.092 s + | Time get_set_full_local_matrix_scalapack: 1.994070 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.403 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421325 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930307 eV (relative to internal zero) + | Occupation number: 1.99961218 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121833 eV (relative to internal zero) + | Occupation number: 0.67189735 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808474 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808816 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58482298 Ha -13298273.94176193 eV + | XC energy correction : -34227.84277367 Ha -931386.99031989 eV + | XC potential correction : 44477.73558997 Ha 1210300.76482805 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50400309 Ha 25837.31851230 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471174 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266740 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737914 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209088 eV + + Derived energy quantities: + | Kinetic energy : 852310.11611882 Ha 23192538.28294897 eV + | Electrostatic energy : -1657890.89949820 Ha -45113506.72529648 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592896 eV + | Sum of eigenvalues per atom : -26229.33716324 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.343 s + | Time get_set_full_local_matrix_scalapack: 1.834671 s + Time summed over all CPUs for getting density from density matrix: real work 18145.003 s, elapsed 19890.927 s + Integration grid: deviation in total charge ( - N_e) = 3.310561E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5254E-05 + | Change of sum of eigenvalues : 0.3866E-01 eV + | Change of total energy : 0.1964E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.370 s 120.323 s + | Charge density update : 43.604 s 43.605 s + | Density mixing & preconditioning : 7.952 s 7.906 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.846 s 8.847 s + | Integration : 25.734 s 25.733 s + | Solution of K.-S. eqns. : 34.093 s 34.091 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 135545.368 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000002578 + | Charge integration error : 0.0000002578 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.819632E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.819563E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148332 eV/Angstrom + | Dipole correction potential jump : -0.15870364 eV + Time summed over all CPUs for potential: real work 4145.152 s, elapsed 4420.571 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11831.291 s, elapsed 13124.263 s + | Time get_set_full_local_matrix_scalapack: 1.989276 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.862 s + Finished solving standard eigenproblem + | Time : 21.400 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421404 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930303 eV (relative to internal zero) + | Occupation number: 1.99961201 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121894 eV (relative to internal zero) + | Occupation number: 0.67187862 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808409 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808751 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58522151 Ha -13298273.95260645 eV + | XC energy correction : -34227.84276982 Ha -931386.99021504 eV + | XC potential correction : 44477.73558475 Ha 1210300.76468610 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50440298 Ha 25837.32939391 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471175 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266741 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737917 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209092 eV + + Derived energy quantities: + | Kinetic energy : 852310.11623245 Ha 23192538.28604087 eV + | Electrostatic energy : -1657890.89961568 Ha -45113506.72849325 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592909 eV + | Sum of eigenvalues per atom : -26229.33718463 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.874809 s + Time summed over all CPUs for getting density from density matrix: real work 18144.374 s, elapsed 19890.396 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5551E-05 + | Change of sum of eigenvalues : -0.1084E-01 eV + | Change of total energy : -0.1267E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.192 s 120.153 s + | Charge density update : 43.580 s 43.582 s + | Density mixing & preconditioning : 7.950 s 7.904 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.742 s 8.742 s + | Integration : 25.735 s 25.736 s + | Solution of K.-S. eqns. : 34.046 s 34.049 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 135745.571 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001230 + | Charge integration error : 0.0000001230 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.101643E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.101596E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148336 eV/Angstrom + | Dipole correction potential jump : -0.15870796 eV + Time summed over all CPUs for potential: real work 4144.804 s, elapsed 4454.242 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11831.897 s, elapsed 13117.356 s + | Time get_set_full_local_matrix_scalapack: 2.011631 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.482 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421399 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930301 eV (relative to internal zero) + | Occupation number: 1.99961201 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121911 eV (relative to internal zero) + | Occupation number: 0.67190106 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808390 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808732 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58530759 Ha -13298273.95494886 eV + | XC energy correction : -34227.84277051 Ha -931386.99023388 eV + | XC potential correction : 44477.73558557 Ha 1210300.76470829 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50448894 Ha 25837.33173298 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471174 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266740 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737914 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209087 eV + + Derived energy quantities: + | Kinetic energy : 852310.11634124 Ha 23192538.28900115 eV + | Electrostatic energy : -1657890.89972378 Ha -45113506.73143467 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592903 eV + | Sum of eigenvalues per atom : -26229.33718925 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.891309 s + Time summed over all CPUs for getting density from density matrix: real work 18138.584 s, elapsed 19901.361 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2918E-05 + | Change of sum of eigenvalues : -0.2342E-02 eV + | Change of total energy : 0.1267E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.496 s 120.466 s + | Charge density update : 43.644 s 43.646 s + | Density mixing & preconditioning : 7.954 s 7.908 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.807 s 8.808 s + | Integration : 25.737 s 25.741 s + | Solution of K.-S. eqns. : 34.209 s 34.214 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 135946.087 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000906 + | Charge integration error : 0.0000000906 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.119250E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.119242E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148331 eV/Angstrom + | Dipole correction potential jump : -0.15870325 eV + Time summed over all CPUs for potential: real work 4144.743 s, elapsed 4437.938 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11833.316 s, elapsed 13140.765 s + | Time get_set_full_local_matrix_scalapack: 2.012831 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.906 s + Finished solving standard eigenproblem + | Time : 21.431 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421405 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930301 eV (relative to internal zero) + | Occupation number: 1.99961200 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121889 eV (relative to internal zero) + | Occupation number: 0.67187249 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808412 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808754 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58517208 Ha -13298273.95126155 eV + | XC energy correction : -34227.84277349 Ha -931386.99031500 eV + | XC potential correction : 44477.73558942 Ha 1210300.76481300 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50435257 Ha 25837.32802209 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471176 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266740 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737915 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209091 eV + + Derived energy quantities: + | Kinetic energy : 852310.11644656 Ha 23192538.29186722 eV + | Electrostatic energy : -1657890.89982612 Ha -45113506.73421961 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592905 eV + | Sum of eigenvalues per atom : -26229.33718198 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.898679 s + Time summed over all CPUs for getting density from density matrix: real work 18145.225 s, elapsed 19905.466 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3062E-05 + | Change of sum of eigenvalues : 0.3687E-02 eV + | Change of total energy : 0.3168E-08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.485 s 120.461 s + | Charge density update : 43.649 s 43.651 s + | Density mixing & preconditioning : 7.964 s 7.924 s + | Hartree multipole update : 0.100 s 0.100 s + | Hartree multipole summation : 8.790 s 8.791 s + | Integration : 25.773 s 25.775 s + | Solution of K.-S. eqns. : 34.154 s 34.161 s + | Total energy evaluation : 0.008 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 140146.601 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999923 + | Charge integration error : -0.0000000077 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.894900E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.895334E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148334 eV/Angstrom + | Dipole correction potential jump : -0.15870678 eV + Time summed over all CPUs for potential: real work 4143.407 s, elapsed 4458.403 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846711 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.654 s, elapsed 13127.427 s + | Time get_set_full_local_matrix_scalapack: 2.008887 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.886 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421414 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930306 eV (relative to internal zero) + | Occupation number: 1.99961199 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121917 eV (relative to internal zero) + | Occupation number: 0.67189235 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808389 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808731 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58533853 Ha -13298273.95579080 eV + | XC energy correction : -34227.84277362 Ha -931386.99031858 eV + | XC potential correction : 44477.73558953 Ha 1210300.76481594 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50451904 Ha 25837.33255209 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471174 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266728 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737903 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649935 Ha -22852355.44209077 eV + + Derived energy quantities: + | Kinetic energy : 852310.11651120 Ha 23192538.29362604 eV + | Electrostatic energy : -1657890.89989062 Ha -45113506.73597475 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592904 eV + | Sum of eigenvalues per atom : -26229.33719091 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.850309 s + Time summed over all CPUs for getting density from density matrix: real work 18140.400 s, elapsed 19906.808 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3205E-05 + | Change of sum of eigenvalues : -0.4529E-02 eV + | Change of total energy : 0.1140E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.476 s 120.443 s + | Charge density update : 43.587 s 43.591 s + | Density mixing & preconditioning : 7.946 s 7.900 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.817 s 8.817 s + | Integration : 25.741 s 25.743 s + | Solution of K.-S. eqns. : 34.247 s 34.251 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 140347.093 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999155 + | Charge integration error : -0.0000000845 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.878830E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148415E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.878748E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148333 eV/Angstrom + | Dipole correction potential jump : -0.15870566 eV + Time summed over all CPUs for potential: real work 4143.557 s, elapsed 4462.580 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846710 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11833.225 s, elapsed 13124.038 s + | Time get_set_full_local_matrix_scalapack: 2.014633 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.884 s + Finished solving standard eigenproblem + | Time : 21.545 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421403 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930307 eV (relative to internal zero) + | Occupation number: 1.99961202 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121897 eV (relative to internal zero) + | Occupation number: 0.67188266 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808410 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808752 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58521481 Ha -13298273.95242408 eV + | XC energy correction : -34227.84277711 Ha -931386.99041339 eV + | XC potential correction : 44477.73559399 Ha 1210300.76493750 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50439433 Ha 25837.32915857 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471175 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266734 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737910 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209085 eV + + Derived energy quantities: + | Kinetic energy : 852310.11666062 Ha 23192538.29769201 eV + | Electrostatic energy : -1657890.90003656 Ha -45113506.73994596 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592909 eV + | Sum of eigenvalues per atom : -26229.33718427 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.437 s + | Time get_set_full_local_matrix_scalapack: 1.743282 s + Time summed over all CPUs for getting density from density matrix: real work 18157.113 s, elapsed 19913.708 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1679E-05 + | Change of sum of eigenvalues : 0.3367E-02 eV + | Change of total energy : -0.6019E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.548 s 120.516 s + | Charge density update : 43.649 s 43.652 s + | Density mixing & preconditioning : 7.956 s 7.911 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.826 s 8.827 s + | Integration : 25.734 s 25.735 s + | Solution of K.-S. eqns. : 34.244 s 34.250 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 140547.659 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999375 + | Charge integration error : -0.0000000625 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.103296E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148415E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.103335E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148335 eV/Angstrom + | Dipole correction potential jump : -0.15870742 eV + Time summed over all CPUs for potential: real work 4143.323 s, elapsed 4462.232 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846710 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11835.151 s, elapsed 13121.997 s + | Time get_set_full_local_matrix_scalapack: 2.020272 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421392 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930303 eV (relative to internal zero) + | Occupation number: 1.99961203 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121894 eV (relative to internal zero) + | Occupation number: 0.67189108 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808409 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808751 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58517890 Ha -13298273.95144715 eV + | XC energy correction : -34227.84277852 Ha -931386.99045190 eV + | XC potential correction : 44477.73559580 Ha 1210300.76498657 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50435804 Ha 25837.32817104 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471175 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266738 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737913 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209087 eV + + Derived energy quantities: + | Kinetic energy : 852310.11672739 Ha 23192538.29950886 eV + | Electrostatic energy : -1657890.90010192 Ha -45113506.74172433 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592913 eV + | Sum of eigenvalues per atom : -26229.33718234 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.452 s + | Time get_set_full_local_matrix_scalapack: 1.779021 s + Time summed over all CPUs for getting density from density matrix: real work 18154.658 s, elapsed 19894.915 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1203E-05 + | Change of sum of eigenvalues : 0.9769E-03 eV + | Change of total energy : -0.3485E-07 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.636 s 120.604 s + | Charge density & force component update : 43.667 s 43.670 s + | Density mixing : 7.953 s 7.907 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.822 s 8.823 s + | Hartree pot. SCF incomplete forces : 18.142 s 18.143 s + | Integration : 25.730 s 25.732 s + | Solution of K.-S. eqns. : 34.305 s 34.314 s + | Total energy evaluation : 0.005 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.151 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 140748.309 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000230 + | Charge integration error : 0.0000000230 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.966117E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148415E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.965854E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148333 eV/Angstrom + | Dipole correction potential jump : -0.15870508 eV + Time summed over all CPUs for potential: real work 12435.753 s, elapsed 13255.237 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846710 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11835.958 s, elapsed 13121.091 s + | Time get_set_full_local_matrix_scalapack: 1.975079 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.944 s + Finished solving standard eigenproblem + | Time : 21.605 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421391 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930297 eV (relative to internal zero) + | Occupation number: 1.99961202 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121880 eV (relative to internal zero) + | Occupation number: 0.67187736 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808417 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808759 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58510984 Ha -13298273.94956779 eV + | XC energy correction : -34227.84277842 Ha -931386.99044912 eV + | XC potential correction : 44477.73559566 Ha 1210300.76498276 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50428902 Ha 25837.32629293 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471176 eV + | --------------------------- + | Total energy : -839808.62615304 Ha -22852355.43266715 eV + | Total energy, T -> 0 : -839808.62632619 Ha -22852355.43737891 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649935 Ha -22852355.44209067 eV + + Derived energy quantities: + | Kinetic energy : 852310.11672296 Ha 23192538.29938841 eV + | Electrostatic energy : -1657890.90009758 Ha -45113506.74160645 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592918 eV + | Sum of eigenvalues per atom : -26229.33717863 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.454 s + | Time get_set_full_local_matrix_scalapack: 1.707617 s + Time summed over all CPUs for getting density from density matrix: real work 18159.147 s, elapsed 19879.745 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.400 s + | Time get_set_full_local_matrix_scalapack: 1.809625 s + Evaluating density matrix + Finished density matrix calculation + | Time : 79.471 s + | Time get_set_full_local_matrix_scalapack: 3.207739 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.392811E-05 0.126134E+00 0.197025E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303758E-08 -0.146348E-03 0.457857E-02 + Hartree pot. SCF incomplete : -0.318007E-09 0.294197E-07 -0.291319E-05 + Pulay + GGA : 0.485729E-05 -0.123376E+00 -0.198107E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.925830E-06 0.261131E-02 -0.624255E-02 + atom # 2 + Hellmann-Feynman : 0.884590E-01 0.511556E-01 0.146312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.467281E-03 -0.310659E-03 0.609870E-03 + Hartree pot. SCF incomplete : 0.257468E-06 0.148763E-06 0.356175E-05 + Pulay + GGA : -0.846004E-01 -0.489290E-01 -0.146882E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.339150E-02 0.191609E-02 -0.563981E-01 + atom # 3 + Hellmann-Feynman : -0.159232E-04 0.161750E+00 -0.201169E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266198E-08 0.361486E-04 -0.706064E-04 + Hartree pot. SCF incomplete : 0.657600E-10 -0.120350E-06 -0.590588E-06 + Pulay + GGA : 0.162265E-04 -0.161647E+00 0.196160E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.300621E-06 0.139527E-03 -0.572111E-03 + atom # 4 + Hellmann-Feynman : -0.167221E-04 -0.154914E-04 -0.168781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105775E-08 -0.258984E-07 -0.148032E-02 + Hartree pot. SCF incomplete : -0.104461E-09 0.822880E-09 0.170325E-06 + Pulay + GGA : 0.160052E-04 -0.259950E-04 0.141964E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.715978E-06 -0.415114E-04 -0.282971E-01 + atom # 5 + Hellmann-Feynman : 0.788486E-01 0.454290E-01 -0.720176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661511E-06 0.199689E-06 -0.158401E-03 + Hartree pot. SCF incomplete : -0.804734E-07 -0.492751E-07 0.473034E-05 + Pulay + GGA : -0.758477E-01 -0.437261E-01 0.686367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.300017E-02 0.170303E-02 -0.339631E-01 + atom # 6 + Hellmann-Feynman : -0.372813E-05 0.467790E-02 0.538606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189735E-07 0.921906E-05 0.116664E-03 + Hartree pot. SCF incomplete : 0.626651E-09 -0.368852E-06 -0.331497E-05 + Pulay + GGA : 0.428389E-05 -0.489630E-02 -0.538266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.537415E-06 -0.209553E-03 0.453137E-03 + atom # 7 + Hellmann-Feynman : -0.236319E-04 -0.753602E-04 0.557559E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.365222E-08 0.489274E-06 0.239779E-03 + Hartree pot. SCF incomplete : -0.772007E-09 -0.858158E-09 -0.378327E-05 + Pulay + GGA : 0.232226E-04 0.751343E-04 -0.558059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.413663E-06 0.262505E-06 -0.263394E-03 + atom # 8 + Hellmann-Feynman : 0.362287E-01 0.208263E-01 -0.525120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100045E-04 0.589847E-05 -0.135784E-03 + Hartree pot. SCF incomplete : 0.242089E-06 0.138579E-06 -0.190496E-05 + Pulay + GGA : -0.363701E-01 -0.209059E-01 0.524186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.131231E-03 -0.735310E-04 -0.107197E-02 + atom # 9 + Hellmann-Feynman : -0.127357E-04 0.205285E+00 0.681168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286387E-07 -0.152395E-05 0.353132E-03 + Hartree pot. SCF incomplete : 0.117166E-08 -0.390075E-05 0.506018E-05 + Pulay + GGA : 0.122564E-04 -0.204775E+00 -0.680741E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.449425E-06 0.505133E-03 0.785019E-03 + atom # 10 + Hellmann-Feynman : -0.596983E-05 -0.366062E-04 -0.420158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322619E-08 0.146900E-06 -0.245564E-03 + Hartree pot. SCF incomplete : -0.126241E-08 -0.128804E-07 -0.272578E-05 + Pulay + GGA : 0.583813E-05 0.287766E-04 0.421294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.136194E-06 -0.769551E-05 0.887255E-03 + atom # 11 + Hellmann-Feynman : 0.387521E-01 0.223652E-01 0.134133E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254863E-04 -0.152058E-04 -0.158384E-03 + Hartree pot. SCF incomplete : -0.131618E-05 -0.764829E-06 -0.150029E-06 + Pulay + GGA : -0.387464E-01 -0.223534E-01 -0.132420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : -0.210537E-04 -0.411452E-05 0.155375E-02 + atom # 12 + Hellmann-Feynman : 0.307992E-03 -0.534668E+01 -0.532261E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171284E-05 0.114102E-01 0.171532E-01 + Hartree pot. SCF incomplete : 0.237194E-08 0.123293E-04 0.225900E-04 + Pulay + GGA : -0.435625E-03 0.533602E+01 0.537473E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.125918E-03 0.763936E-03 0.692974E-01 + atom # 13 + Hellmann-Feynman : -0.840728E-04 -0.298573E-03 0.575315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151793E-06 0.561938E-06 0.163531E-02 + Hartree pot. SCF incomplete : -0.226275E-08 -0.180691E-07 0.524758E-05 + Pulay + GGA : 0.857604E-04 0.288057E-03 -0.581835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.153356E-05 -0.997180E-05 -0.487977E-02 + atom # 14 + Hellmann-Feynman : -0.821215E-01 -0.477140E-01 -0.249062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136898E-02 -0.779486E-03 -0.127762E-01 + Hartree pot. SCF incomplete : -0.196241E-05 -0.117304E-05 0.241666E-04 + Pulay + GGA : 0.881302E-01 0.511460E-01 0.253722E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.463775E-02 0.265133E-02 0.338413E-01 + atom # 15 + Hellmann-Feynman : -0.104890E+00 0.111804E+00 0.198016E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189710E-03 -0.236969E-03 0.487994E-02 + Hartree pot. SCF incomplete : 0.185740E-06 0.244488E-06 -0.257102E-05 + Pulay + GGA : 0.100606E+00 -0.106773E+00 -0.198924E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.409455E-02 0.479461E-02 -0.420532E-02 + atom # 16 + Hellmann-Feynman : -0.941981E-05 0.125731E+00 0.144092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379200E-07 -0.732809E-03 -0.966594E-03 + Hartree pot. SCF incomplete : -0.374809E-09 0.259782E-06 0.397977E-05 + Pulay + GGA : 0.884990E-05 -0.119449E+00 -0.144695E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.532363E-06 0.554940E-02 -0.612247E-01 + atom # 17 + Hellmann-Feynman : -0.707876E-01 -0.250276E-01 -0.771123E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150311E-04 0.219091E-04 -0.315827E-04 + Hartree pot. SCF incomplete : -0.153670E-06 0.121821E-06 -0.185090E-06 + Pulay + GGA : 0.707377E-01 0.249172E-01 0.766342E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.350201E-04 -0.883515E-04 -0.509827E-03 + atom # 18 + Hellmann-Feynman : -0.621326E-01 0.495722E-01 -0.186294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456889E-05 0.196594E-04 -0.149519E-02 + Hartree pot. SCF incomplete : 0.119561E-07 -0.632176E-06 0.495871E-06 + Pulay + GGA : 0.599035E-01 -0.469643E-01 0.154842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.223360E-02 0.262696E-02 -0.329459E-01 + atom # 19 + Hellmann-Feynman : -0.879939E-05 0.372818E-02 -0.661017E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314554E-08 0.193364E-04 -0.149655E-03 + Hartree pot. SCF incomplete : 0.337301E-10 -0.254151E-06 0.483543E-05 + Pulay + GGA : 0.835558E-05 -0.256809E-02 0.629041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.446926E-06 0.117917E-02 -0.321212E-01 + atom # 20 + Hellmann-Feynman : -0.623782E-01 -0.699313E-01 0.495964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450369E-05 -0.231084E-05 0.111014E-03 + Hartree pot. SCF incomplete : 0.134476E-06 0.334545E-06 -0.311496E-05 + Pulay + GGA : 0.624080E-01 0.694420E-01 -0.496204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : 0.343634E-04 -0.491331E-03 -0.131197E-03 + atom # 21 + Hellmann-Feynman : -0.301349E-01 0.180395E-01 0.491992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.459551E-05 -0.695524E-05 0.206424E-03 + Hartree pot. SCF incomplete : -0.275608E-06 0.122939E-06 -0.343646E-05 + Pulay + GGA : 0.301988E-01 -0.180752E-01 -0.492490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.590033E-04 -0.425571E-04 -0.295294E-03 + atom # 22 + Hellmann-Feynman : 0.213518E-06 -0.463962E-01 -0.503704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141743E-08 -0.109084E-04 -0.129416E-03 + Hartree pot. SCF incomplete : 0.130636E-08 0.584122E-06 -0.228692E-05 + Pulay + GGA : -0.576997E-06 0.461906E-01 0.502777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.363590E-06 -0.215966E-03 -0.105875E-02 + atom # 23 + Hellmann-Feynman : 0.961397E-01 0.203767E-01 0.795125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191713E-05 -0.144727E-04 0.335354E-03 + Hartree pot. SCF incomplete : 0.183134E-05 -0.294406E-05 0.126370E-05 + Pulay + GGA : -0.964178E-01 -0.195943E-01 -0.796833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.278256E-03 0.764949E-03 -0.137133E-02 + atom # 24 + Hellmann-Feynman : 0.415858E-01 -0.462176E-01 -0.501729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229730E-04 -0.672474E-05 -0.237418E-03 + Hartree pot. SCF incomplete : 0.675838E-06 -0.288754E-06 -0.256041E-05 + Pulay + GGA : -0.414620E-01 0.458124E-01 0.501923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.147503E-03 -0.412193E-03 -0.458313E-04 + atom # 25 + Hellmann-Feynman : 0.119465E-04 -0.688346E-01 0.792731E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332054E-08 -0.191857E-04 -0.173197E-03 + Hartree pot. SCF incomplete : 0.560929E-09 -0.948633E-06 0.899917E-06 + Pulay + GGA : -0.123216E-04 0.681560E-01 -0.787086E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.371163E-06 -0.698702E-03 0.392116E-03 + atom # 26 + Hellmann-Feynman : 0.214095E+00 -0.395412E+00 -0.145545E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203330E-02 -0.642527E-03 0.470440E-02 + Hartree pot. SCF incomplete : -0.490105E-07 -0.282432E-05 0.511371E-05 + Pulay + GGA : -0.219388E+00 0.405326E+00 0.146301E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.326036E-02 0.926948E-02 0.803165E-01 + atom # 27 + Hellmann-Feynman : -0.621831E-01 0.269524E+00 0.241305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.927506E-04 0.185073E-03 0.203623E-02 + Hartree pot. SCF incomplete : 0.439484E-06 -0.731825E-06 -0.767015E-06 + Pulay + GGA : 0.610018E-01 -0.266830E+00 -0.248739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.108814E-02 0.287909E-02 -0.539821E-02 + atom # 28 + Hellmann-Feynman : 0.521235E-04 -0.909323E+00 -0.120828E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149787E-05 -0.976670E-04 -0.482369E-02 + Hartree pot. SCF incomplete : 0.220716E-08 -0.332117E-05 0.135412E-04 + Pulay + GGA : -0.295812E-04 0.915643E+00 0.125974E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.240424E-04 0.621875E-02 0.466481E-01 + atom # 29 + Hellmann-Feynman : 0.459110E-02 0.190258E-01 0.192295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215402E-03 -0.479810E-04 0.532013E-02 + Hartree pot. SCF incomplete : -0.912387E-07 -0.206500E-06 -0.174015E-05 + Pulay + GGA : -0.490784E-02 -0.188741E-01 -0.193141E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.101425E-03 0.103509E-03 -0.314670E-02 + atom # 30 + Hellmann-Feynman : -0.234481E-01 0.138823E+00 0.143775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470469E-04 -0.750926E-03 -0.196014E-02 + Hartree pot. SCF incomplete : 0.439506E-08 0.489955E-06 0.388306E-05 + Pulay + GGA : 0.216979E-01 -0.133582E+00 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.170318E-02 0.449049E-02 -0.672934E-01 + atom # 31 + Hellmann-Feynman : 0.637950E-01 -0.202438E-01 -0.120598E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106300E-04 0.802786E-05 -0.115097E-04 + Hartree pot. SCF incomplete : -0.553679E-06 -0.174570E-06 -0.229251E-06 + Pulay + GGA : -0.636978E-01 0.201536E-01 0.120202E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.107263E-03 -0.823635E-04 -0.407815E-03 + atom # 32 + Hellmann-Feynman : -0.295942E-01 0.487144E-01 -0.208315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284104E-04 0.136996E-04 -0.147874E-02 + Hartree pot. SCF incomplete : 0.131189E-06 -0.164367E-06 0.583268E-06 + Pulay + GGA : 0.280751E-01 -0.475771E-01 0.178429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.154744E-02 0.115079E-02 -0.313642E-01 + atom # 33 + Hellmann-Feynman : -0.683890E-02 0.730675E-01 -0.685905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.956477E-07 -0.186744E-05 -0.134908E-03 + Hartree pot. SCF incomplete : 0.104967E-06 -0.296770E-06 0.547472E-05 + Pulay + GGA : 0.791631E-02 -0.713593E-01 0.655205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.107741E-02 0.170602E-02 -0.308300E-01 + atom # 34 + Hellmann-Feynman : 0.329560E-01 0.144666E-01 0.532572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.446503E-05 0.187287E-04 0.863417E-04 + Hartree pot. SCF incomplete : 0.308947E-06 0.299847E-06 -0.288274E-05 + Pulay + GGA : -0.328235E-01 -0.145787E-01 -0.533518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.128272E-03 -0.931249E-04 -0.862484E-03 + atom # 35 + Hellmann-Feynman : 0.120066E-01 -0.822600E-02 0.445316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239543E-05 -0.165242E-04 0.174163E-03 + Hartree pot. SCF incomplete : -0.237197E-06 0.388847E-06 -0.338766E-05 + Pulay + GGA : -0.120008E-01 0.802884E-02 -0.446100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.310347E-05 -0.213300E-03 -0.612772E-03 + atom # 36 + Hellmann-Feynman : -0.509333E-01 0.362298E-01 -0.454859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224243E-05 -0.491903E-05 -0.112035E-03 + Hartree pot. SCF incomplete : 0.146109E-08 0.258577E-06 -0.215179E-05 + Pulay + GGA : 0.509516E-01 -0.364562E-01 0.453583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : 0.160690E-04 -0.231062E-03 -0.139034E-02 + atom # 37 + Hellmann-Feynman : 0.700853E-01 -0.108395E+00 0.607992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180444E-05 -0.913146E-05 0.271450E-03 + Hartree pot. SCF incomplete : 0.168197E-05 0.413965E-06 -0.338260E-05 + Pulay + GGA : -0.698938E-01 0.107993E+00 -0.609372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.194941E-03 -0.411482E-03 -0.111267E-02 + atom # 38 + Hellmann-Feynman : -0.111814E-01 0.564319E-01 -0.484810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412299E-06 -0.839506E-05 -0.223884E-03 + Hartree pot. SCF incomplete : 0.126681E-05 -0.229671E-06 -0.163768E-05 + Pulay + GGA : 0.110335E-01 -0.566946E-01 0.483445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.147043E-03 -0.271322E-03 -0.159076E-02 + atom # 39 + Hellmann-Feynman : -0.101251E+00 0.480299E-01 0.133046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.253697E-04 0.713978E-05 -0.141738E-03 + Hartree pot. SCF incomplete : 0.129129E-05 -0.663694E-06 0.130422E-05 + Pulay + GGA : 0.101073E+00 -0.483690E-01 -0.134272E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.202491E-03 -0.332628E-03 -0.136649E-02 + atom # 40 + Hellmann-Feynman : 0.215765E-01 -0.115213E+00 -0.142003E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107748E-03 0.630995E-04 0.644056E-02 + Hartree pot. SCF incomplete : 0.271121E-06 0.119215E-05 -0.107963E-05 + Pulay + GGA : -0.223355E-01 0.115139E+00 0.142809E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.866453E-03 -0.961667E-05 0.870272E-01 + atom # 41 + Hellmann-Feynman : 0.980549E-01 -0.181322E+00 0.274680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194718E-04 -0.114055E-04 0.186046E-02 + Hartree pot. SCF incomplete : 0.229847E-05 -0.159529E-05 -0.329218E-05 + Pulay + GGA : -0.983994E-01 0.180924E+00 -0.278683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.361713E-03 -0.410997E-03 -0.214626E-02 + atom # 42 + Hellmann-Feynman : 0.271911E-01 -0.919669E-01 -0.211276E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.955885E-03 0.989202E-03 -0.695931E-02 + Hartree pot. SCF incomplete : -0.164799E-06 0.304553E-06 -0.216530E-05 + Pulay + GGA : -0.285014E-01 0.924042E-01 0.217608E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.354585E-03 0.142678E-02 0.563546E-01 + atom # 43 + Hellmann-Feynman : 0.186193E-01 -0.529016E-02 0.192305E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824395E-04 0.182131E-03 0.531998E-02 + Hartree pot. SCF incomplete : -0.224121E-06 0.217745E-07 -0.173805E-05 + Pulay + GGA : -0.186429E-01 0.493652E-02 -0.193151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.586266E-04 -0.171493E-03 -0.313940E-02 + atom # 44 + Hellmann-Feynman : 0.509799E-01 0.295419E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203574E-03 -0.158297E-03 -0.298323E-02 + Hartree pot. SCF incomplete : 0.969472E-07 0.554726E-07 0.391299E-05 + Pulay + GGA : -0.492806E-01 -0.285617E-01 -0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.149591E-02 0.821987E-03 -0.703733E-01 + atom # 45 + Hellmann-Feynman : 0.143611E-01 0.653899E-01 -0.120540E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116944E-04 0.661296E-05 -0.114826E-04 + Hartree pot. SCF incomplete : -0.424814E-06 -0.395295E-06 -0.229156E-06 + Pulay + GGA : -0.143928E-01 -0.652603E-01 0.120144E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.204414E-04 0.135806E-03 -0.407718E-03 + atom # 46 + Hellmann-Feynman : -0.324174E-01 -0.187203E-01 -0.191619E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393180E-06 -0.192703E-06 -0.146064E-02 + Hartree pot. SCF incomplete : -0.152874E-06 -0.887286E-07 0.356382E-06 + Pulay + GGA : 0.300982E-01 0.173382E-01 0.164325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.231967E-02 -0.138243E-02 -0.287535E-01 + atom # 47 + Hellmann-Feynman : 0.141275E-01 0.814127E-02 -0.776435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412936E-05 -0.170953E-05 -0.114606E-03 + Hartree pot. SCF incomplete : -0.460318E-06 -0.267688E-06 0.582887E-05 + Pulay + GGA : -0.130147E-01 -0.752734E-02 0.744354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.110818E-02 0.611951E-03 -0.321905E-01 + atom # 48 + Hellmann-Feynman : 0.289436E-01 0.213516E-01 0.532574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137892E-04 -0.127992E-04 0.865307E-04 + Hartree pot. SCF incomplete : 0.417003E-06 0.106783E-06 -0.288341E-05 + Pulay + GGA : -0.289902E-01 -0.211600E-01 -0.533514E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.324119E-04 0.178852E-03 -0.855833E-03 + atom # 49 + Hellmann-Feynman : -0.252463E-01 -0.145393E-01 0.453997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.696536E-05 -0.327956E-05 0.202846E-03 + Hartree pot. SCF incomplete : -0.383005E-06 -0.224009E-06 -0.322750E-05 + Pulay + GGA : 0.251468E-01 0.144879E-01 -0.454705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.106796E-03 -0.549334E-04 -0.509120E-03 + atom # 50 + Hellmann-Feynman : 0.100488E+00 0.580564E-01 -0.465372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100946E-04 -0.549877E-05 -0.108420E-03 + Hartree pot. SCF incomplete : -0.289909E-07 -0.214317E-07 -0.207941E-05 + Pulay + GGA : -0.100358E+00 -0.579744E-01 0.463929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.119348E-03 0.765071E-04 -0.155305E-02 + atom # 51 + Hellmann-Feynman : -0.588781E-01 0.114831E+00 0.608110E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711765E-05 0.542814E-05 0.270710E-03 + Hartree pot. SCF incomplete : 0.118325E-05 0.126026E-05 -0.338145E-05 + Pulay + GGA : 0.585939E-01 -0.114429E+00 -0.609497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.290195E-03 0.409056E-03 -0.111902E-02 + atom # 52 + Hellmann-Feynman : 0.416474E-01 0.241477E-01 -0.460610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171450E-04 0.902608E-05 -0.277722E-03 + Hartree pot. SCF incomplete : 0.950439E-06 0.554684E-06 -0.236829E-05 + Pulay + GGA : -0.417027E-01 -0.241553E-01 0.458770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.372296E-04 0.196831E-05 -0.212056E-02 + atom # 53 + Hellmann-Feynman : 0.328246E-01 0.190043E-01 0.164659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.742256E-05 -0.568776E-05 -0.141347E-03 + Hartree pot. SCF incomplete : 0.219785E-05 0.127322E-05 -0.951861E-06 + Pulay + GGA : -0.327309E-01 -0.189216E-01 -0.165316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.884508E-04 0.782427E-04 -0.799154E-03 + atom # 54 + Hellmann-Feynman : -0.889192E-01 0.761109E-01 -0.142001E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304338E-04 -0.666442E-04 0.642667E-02 + Hartree pot. SCF incomplete : 0.114421E-05 -0.371574E-06 -0.108843E-05 + Pulay + GGA : 0.884428E-01 -0.767104E-01 0.142807E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.505654E-03 -0.666562E-03 0.870361E-01 + atom # 55 + Hellmann-Feynman : 0.249156E-01 0.142528E-01 0.189627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.383394E-04 -0.223681E-04 0.200365E-02 + Hartree pot. SCF incomplete : 0.194101E-05 0.112027E-05 -0.383042E-05 + Pulay + GGA : -0.249173E-01 -0.142385E-01 -0.196002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.380888E-04 -0.704127E-05 -0.437569E-02 + atom # 56 + Hellmann-Feynman : -0.395263E-01 -0.230287E-01 -0.175965E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.526553E-03 0.314972E-03 -0.659852E-02 + Hartree pot. SCF incomplete : 0.804157E-06 0.471046E-06 0.254964E-06 + Pulay + GGA : 0.386599E-01 0.224840E-01 0.182247E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.338991E-03 -0.229301E-03 0.562220E-01 + atom # 57 + Hellmann-Feynman : 0.441803E-01 -0.146511E+00 0.198017E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940529E-04 0.254205E-03 0.488005E-02 + Hartree pot. SCF incomplete : 0.300532E-06 0.396391E-07 -0.257554E-05 + Pulay + GGA : -0.419645E-01 0.140281E+00 -0.198925E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.212197E-02 -0.597533E-02 -0.420604E-02 + atom # 58 + Hellmann-Feynman : 0.108526E+00 -0.894381E-01 0.143775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.591501E-03 0.354669E-03 -0.196015E-02 + Hartree pot. SCF incomplete : 0.429179E-06 -0.238105E-06 0.388839E-05 + Pulay + GGA : -0.104862E+00 0.853014E-01 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.307313E-02 -0.378228E-02 -0.672960E-01 + atom # 59 + Hellmann-Feynman : -0.571584E-01 -0.488245E-01 -0.770896E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259790E-04 0.343364E-05 -0.315230E-04 + Hartree pot. SCF incomplete : 0.251955E-07 -0.195599E-06 -0.191699E-06 + Pulay + GGA : 0.570338E-01 0.488359E-01 0.766141E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.986073E-04 0.146856E-04 -0.507220E-03 + atom # 60 + Hellmann-Feynman : 0.272337E-01 -0.499182E-01 -0.208400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225366E-05 -0.314271E-04 -0.147859E-02 + Hartree pot. SCF incomplete : -0.791186E-07 0.197631E-06 0.581998E-06 + Pulay + GGA : -0.269770E-01 0.479752E-01 0.178512E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.254289E-03 -0.197424E-02 -0.313658E-01 + atom # 61 + Hellmann-Feynman : 0.598621E-01 -0.424293E-01 -0.685996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223211E-05 0.196991E-05 -0.134747E-03 + Hartree pot. SCF incomplete : -0.201049E-06 0.235961E-06 0.547306E-05 + Pulay + GGA : -0.578175E-01 0.424673E-01 0.655290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.204217E-02 0.402404E-04 -0.308346E-01 + atom # 62 + Hellmann-Feynman : -0.918532E-01 -0.190436E-01 0.495971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467238E-06 0.574771E-05 0.111513E-03 + Hartree pot. SCF incomplete : 0.346006E-06 -0.580197E-07 -0.311549E-05 + Pulay + GGA : 0.914263E-01 0.193288E-01 -0.496199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.426073E-03 0.290894E-03 -0.118977E-03 + atom # 63 + Hellmann-Feynman : -0.119568E-02 0.145933E-01 0.445325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156057E-04 0.729012E-05 0.174511E-03 + Hartree pot. SCF incomplete : 0.220481E-06 -0.398339E-06 -0.339287E-05 + Pulay + GGA : 0.101834E-02 -0.144834E-01 -0.446105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.192725E-03 0.116822E-03 -0.608623E-03 + atom # 64 + Hellmann-Feynman : 0.592494E-02 -0.622145E-01 -0.454893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.509697E-05 0.625328E-06 -0.111811E-03 + Hartree pot. SCF incomplete : 0.230796E-06 -0.140224E-06 -0.215219E-05 + Pulay + GGA : -0.612550E-02 0.623529E-01 0.453620E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.205436E-03 0.138919E-03 -0.138747E-02 + atom # 65 + Hellmann-Feynman : 0.657399E-01 0.729970E-01 0.795149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165839E-04 0.848117E-05 0.332520E-03 + Hartree pot. SCF incomplete : -0.164039E-05 0.306683E-05 0.129747E-05 + Pulay + GGA : -0.652425E-01 -0.736142E-01 -0.796852E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.479201E-03 -0.605629E-03 -0.136861E-02 + atom # 66 + Hellmann-Feynman : 0.432208E-01 -0.378630E-01 -0.484844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681801E-05 0.367782E-05 -0.223849E-03 + Hartree pot. SCF incomplete : 0.430914E-06 0.121061E-05 -0.162342E-05 + Pulay + GGA : -0.435517E-01 0.378962E-01 0.483494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.337199E-03 0.381377E-04 -0.157545E-02 + atom # 67 + Hellmann-Feynman : -0.898217E-02 -0.111758E+00 0.133091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707985E-05 -0.256370E-04 -0.143306E-03 + Hartree pot. SCF incomplete : 0.536074E-07 0.144700E-05 0.130905E-05 + Pulay + GGA : 0.856095E-02 0.111790E+00 -0.134315E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.428243E-03 0.820767E-05 -0.136522E-02 + atom # 68 + Hellmann-Feynman : -0.235516E+00 0.382694E+00 -0.145539E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468338E-03 0.214435E-02 0.468597E-02 + Hartree pot. SCF incomplete : -0.245187E-05 0.140306E-05 0.513833E-05 + Pulay + GGA : 0.241377E+00 -0.392149E+00 0.146296E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.632689E-02 -0.730868E-02 0.803665E-01 + atom # 69 + Hellmann-Feynman : -0.108047E+00 0.175554E+00 0.274944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185236E-04 -0.136337E-04 0.185907E-02 + Hartree pot. SCF incomplete : -0.244693E-06 0.279421E-05 -0.330075E-05 + Pulay + GGA : 0.107509E+00 -0.175607E+00 -0.278984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.556141E-03 -0.639591E-04 -0.218486E-02 + atom # 70 + Hellmann-Feynman : -0.659756E-01 0.692370E-01 -0.211274E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131726E-02 0.359820E-03 -0.697219E-02 + Hartree pot. SCF incomplete : 0.149211E-06 -0.254680E-06 -0.217729E-05 + Pulay + GGA : 0.657431E-01 -0.706555E-01 0.217607E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.108488E-02 -0.105892E-02 0.563487E-01 + atom # 71 + Hellmann-Feynman : 0.109154E+00 -0.628524E-01 0.197024E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110476E-03 0.447923E-04 0.457871E-02 + Hartree pot. SCF incomplete : 0.256838E-07 -0.136558E-07 -0.291437E-05 + Pulay + GGA : -0.106762E+00 0.614699E-01 -0.198106E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.228174E-02 -0.133774E-02 -0.624550E-02 + atom # 72 + Hellmann-Feynman : 0.108827E+00 -0.627537E-01 0.144092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.599819E-03 0.305387E-03 -0.966757E-03 + Hartree pot. SCF incomplete : 0.226127E-06 -0.131645E-06 0.397630E-05 + Pulay + GGA : -0.103391E+00 0.596086E-01 -0.144694E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.483648E-02 -0.283980E-02 -0.612270E-01 + atom # 73 + Hellmann-Feynman : 0.140086E+00 -0.809223E-01 -0.201261E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307587E-04 -0.169435E-04 -0.706576E-04 + Hartree pot. SCF incomplete : -0.107263E-06 0.627235E-07 -0.589829E-06 + Pulay + GGA : -0.139999E+00 0.808716E-01 0.196276E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.118081E-03 -0.676184E-04 -0.569716E-03 + atom # 74 + Hellmann-Feynman : 0.119081E-01 -0.786672E-01 -0.186218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148163E-04 -0.137671E-04 -0.149502E-02 + Hartree pot. SCF incomplete : -0.540552E-06 0.323905E-06 0.498051E-06 + Pulay + GGA : -0.107249E-01 0.753686E-01 0.154769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.119750E-02 -0.331208E-02 -0.329435E-01 + atom # 75 + Hellmann-Feynman : 0.317927E-02 -0.190372E-02 -0.661004E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160747E-04 -0.866442E-05 -0.149300E-03 + Hartree pot. SCF incomplete : -0.217182E-06 0.123692E-06 0.483799E-05 + Pulay + GGA : -0.214942E-02 0.128355E-02 0.629028E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.104572E-02 -0.628713E-03 -0.321208E-01 + atom # 76 + Hellmann-Feynman : 0.408233E-02 -0.233693E-02 0.538673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766639E-05 -0.371792E-05 0.116833E-03 + Hartree pot. SCF incomplete : -0.325026E-06 0.186491E-06 -0.331154E-05 + Pulay + GGA : -0.427609E-02 0.244147E-02 -0.538329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.186419E-03 0.101001E-03 0.457304E-03 + atom # 77 + Hellmann-Feynman : 0.611669E-03 -0.351110E-01 0.491965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.838338E-05 0.511447E-06 0.206898E-03 + Hartree pot. SCF incomplete : -0.293820E-07 -0.302779E-06 -0.343459E-05 + Pulay + GGA : -0.616311E-03 0.351880E-01 -0.492462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.130545E-04 0.772843E-04 -0.293561E-03 + atom # 78 + Hellmann-Feynman : -0.402486E-01 0.232889E-01 -0.503749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.911563E-05 0.565815E-05 -0.129071E-03 + Hartree pot. SCF incomplete : 0.506695E-06 -0.292642E-06 -0.228385E-05 + Pulay + GGA : 0.400627E-01 -0.231814E-01 0.502824E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.194524E-03 0.112930E-03 -0.105575E-02 + atom # 79 + Hellmann-Feynman : 0.177947E+00 -0.102814E+00 0.681155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225809E-05 0.412771E-05 0.354204E-03 + Hartree pot. SCF incomplete : -0.337080E-05 0.193604E-05 0.508997E-05 + Pulay + GGA : -0.177525E+00 0.102546E+00 -0.680717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.416219E-03 -0.261449E-03 0.797439E-03 + atom # 80 + Hellmann-Feynman : -0.192130E-01 0.591623E-01 -0.501767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.600443E-05 0.240934E-04 -0.236939E-03 + Hartree pot. SCF incomplete : 0.797516E-07 0.713981E-06 -0.255459E-05 + Pulay + GGA : 0.189051E-01 -0.588597E-01 0.501968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.301799E-03 0.327343E-03 -0.387218E-04 + atom # 81 + Hellmann-Feynman : -0.596777E-01 0.345041E-01 0.792264E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168128E-04 0.100205E-04 -0.172509E-03 + Hartree pot. SCF incomplete : -0.846058E-06 0.478036E-06 0.900249E-06 + Pulay + GGA : 0.590602E-01 -0.341669E-01 -0.786581E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.635245E-03 0.347656E-03 0.396612E-03 + atom # 82 + Hellmann-Feynman : -0.463079E+01 0.267400E+01 -0.532361E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987597E-02 -0.566461E-02 0.171536E-01 + Hartree pot. SCF incomplete : 0.105924E-04 -0.612971E-05 0.226155E-04 + Pulay + GGA : 0.462160E+01 -0.266871E+01 0.537580E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.697367E-03 -0.384554E-03 0.693687E-01 + atom # 83 + Hellmann-Feynman : 0.202780E+00 -0.188723E+00 0.241302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204468E-03 -0.813989E-05 0.203084E-02 + Hartree pot. SCF incomplete : -0.442132E-06 0.761310E-06 -0.733921E-06 + Pulay + GGA : -0.201060E+00 0.186381E+00 -0.248781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.192362E-02 -0.234926E-02 -0.544932E-02 + atom # 84 + Hellmann-Feynman : -0.787228E+00 0.454274E+00 -0.120805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.865098E-04 0.725488E-04 -0.482102E-02 + Hartree pot. SCF incomplete : -0.288897E-05 0.165133E-05 0.134986E-04 + Pulay + GGA : 0.792731E+00 -0.457445E+00 0.125952E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.541417E-02 -0.309606E-02 0.466615E-01 + atom # 85 + Hellmann-Feynman : 0.146271E+00 0.845552E-01 0.195767E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.324539E-03 -0.206128E-03 0.485806E-02 + Hartree pot. SCF incomplete : -0.786026E-07 -0.442974E-07 -0.218414E-05 + Pulay + GGA : -0.139942E+00 -0.809032E-01 -0.196888E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.600486E-02 0.344583E-02 -0.635498E-02 + atom # 86 + Hellmann-Feynman : 0.154994E+00 -0.237537E-01 0.144572E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711106E-03 -0.195621E-03 -0.118151E-02 + Hartree pot. SCF incomplete : 0.225327E-06 0.695106E-08 0.388907E-05 + Pulay + GGA : -0.148001E+00 0.231992E-01 -0.145186E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.628204E-02 -0.750114E-03 -0.625735E-01 + atom # 87 + Hellmann-Feynman : -0.869315E-02 -0.499528E-02 -0.556216E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259817E-04 0.154905E-04 -0.383603E-04 + Hartree pot. SCF incomplete : 0.630245E-06 0.367449E-06 -0.320762E-06 + Pulay + GGA : 0.863770E-02 0.496564E-02 0.551625E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.288419E-04 -0.137800E-04 -0.497852E-03 + atom # 88 + Hellmann-Feynman : 0.739676E-01 0.289638E-01 -0.186307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193727E-04 -0.591801E-05 -0.149526E-02 + Hartree pot. SCF incomplete : -0.554355E-06 0.305217E-06 0.495415E-06 + Pulay + GGA : -0.705604E-01 -0.284015E-01 0.154854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.342608E-02 0.556677E-03 -0.329472E-01 + atom # 89 + Hellmann-Feynman : 0.537944E-01 -0.144220E-01 -0.661372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232342E-04 0.117416E-04 -0.153760E-03 + Hartree pot. SCF incomplete : -0.266228E-06 0.175817E-06 0.504487E-05 + Pulay + GGA : -0.517904E-01 0.138347E-01 0.632419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.202692E-02 -0.575347E-03 -0.291018E-01 + atom # 90 + Hellmann-Feynman : -0.823003E-01 -0.475582E-01 0.515007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.850997E-05 0.490395E-05 0.122969E-03 + Hartree pot. SCF incomplete : -0.424143E-06 -0.240236E-06 -0.308392E-05 + Pulay + GGA : 0.819371E-01 0.473531E-01 -0.515150E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.355118E-03 -0.200448E-03 -0.230696E-04 + atom # 91 + Hellmann-Feynman : 0.306791E-01 0.170202E-01 0.491988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.370493E-05 0.792076E-05 0.206571E-03 + Hartree pot. SCF incomplete : 0.242688E-06 0.174293E-06 -0.343437E-05 + Pulay + GGA : -0.307471E-01 -0.170536E-01 -0.492487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.714263E-04 -0.253291E-04 -0.295936E-03 + atom # 92 + Hellmann-Feynman : -0.159763E-01 -0.689655E-01 -0.485991E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.847992E-05 0.129940E-04 -0.114211E-03 + Hartree pot. SCF incomplete : 0.180597E-06 0.265089E-06 -0.230897E-05 + Pulay + GGA : 0.156879E-01 0.688464E-01 0.484695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.296647E-03 -0.105894E-03 -0.141197E-02 + atom # 93 + Hellmann-Feynman : 0.402152E-01 0.231073E-01 0.814850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257822E-05 0.139971E-05 0.256507E-03 + Hartree pot. SCF incomplete : -0.278358E-05 -0.160793E-05 0.227872E-05 + Pulay + GGA : -0.392831E-01 -0.225637E-01 -0.815383E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.931895E-03 0.543383E-03 -0.273611E-03 + atom # 94 + Hellmann-Feynman : -0.608643E-01 -0.129555E-01 -0.501736E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168695E-04 -0.171423E-04 -0.237462E-03 + Hartree pot. SCF incomplete : -0.597553E-06 -0.445374E-06 -0.256290E-05 + Pulay + GGA : 0.604379E-01 0.130576E-01 0.501927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.443844E-03 0.844868E-04 -0.491856E-04 + atom # 95 + Hellmann-Feynman : -0.115446E-01 -0.336625E-01 0.164757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164887E-04 0.602391E-05 -0.183436E-03 + Hartree pot. SCF incomplete : -0.235296E-05 -0.118005E-05 -0.251331E-07 + Pulay + GGA : 0.115797E-01 0.338991E-01 -0.165209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.491641E-04 0.241386E-03 -0.635175E-03 + atom # 96 + Hellmann-Feynman : -0.100843E+01 -0.581401E+00 -0.136423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.543037E-02 -0.308978E-02 0.587757E-02 + Hartree pot. SCF incomplete : 0.172630E-05 0.102543E-05 -0.774143E-06 + Pulay + GGA : 0.101926E+01 0.587585E+00 0.137193E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.540913E-02 0.309487E-02 0.828483E-01 + atom # 97 + Hellmann-Feynman : 0.264674E+00 -0.812824E-01 0.241386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111794E-03 -0.171504E-03 0.202704E-02 + Hartree pot. SCF incomplete : -0.875105E-06 -0.213395E-07 -0.761487E-06 + Pulay + GGA : -0.261764E+00 0.809576E-01 -0.248818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.302027E-02 -0.496311E-03 -0.540503E-02 + atom # 98 + Hellmann-Feynman : -0.256659E+00 -0.330625E-01 -0.197664E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436009E-03 -0.199738E-02 -0.848231E-02 + Hartree pot. SCF incomplete : 0.547668E-05 0.131305E-05 -0.365110E-05 + Pulay + GGA : 0.256515E+00 0.355972E-01 0.204426E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.574974E-03 0.538554E-03 0.591404E-01 + atom # 99 + Hellmann-Feynman : 0.104880E+00 0.111818E+00 0.198013E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189782E-03 -0.236977E-03 0.487991E-02 + Hartree pot. SCF incomplete : -0.184824E-06 0.244668E-06 -0.257134E-05 + Pulay + GGA : -0.100596E+00 -0.106787E+00 -0.198922E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.409446E-02 0.479453E-02 -0.420520E-02 + atom # 100 + Hellmann-Feynman : 0.568886E-01 0.146216E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489442E-03 -0.578842E-03 -0.118156E-02 + Hartree pot. SCF incomplete : 0.120415E-06 0.190513E-06 0.388466E-05 + Pulay + GGA : -0.538707E-01 -0.139880E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.252864E-02 0.575653E-02 -0.625803E-01 + atom # 101 + Hellmann-Feynman : 0.707893E-01 -0.250197E-01 -0.771029E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150185E-04 0.219213E-04 -0.315989E-04 + Hartree pot. SCF incomplete : 0.155260E-06 0.120124E-06 -0.187545E-06 + Pulay + GGA : -0.707392E-01 0.249087E-01 0.766257E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.352669E-04 -0.889588E-04 -0.508945E-03 + atom # 102 + Hellmann-Feynman : 0.620818E-01 0.495598E-01 -0.186280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456787E-05 0.196594E-04 -0.149520E-02 + Hartree pot. SCF incomplete : -0.119620E-07 -0.632509E-06 0.495207E-06 + Pulay + GGA : -0.598544E-01 -0.469525E-01 0.154829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.223194E-02 0.262624E-02 -0.329454E-01 + atom # 103 + Hellmann-Feynman : 0.144477E-01 0.537598E-01 -0.661384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213645E-04 0.150550E-04 -0.153800E-03 + Hartree pot. SCF incomplete : 0.213270E-07 -0.321841E-06 0.504598E-05 + Pulay + GGA : -0.139300E-01 -0.517735E-01 0.632429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.539102E-03 0.200108E-02 -0.291044E-01 + atom # 104 + Hellmann-Feynman : 0.623959E-01 -0.699296E-01 0.495967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449936E-05 -0.228253E-05 0.111011E-03 + Hartree pot. SCF incomplete : -0.132077E-06 0.331347E-06 -0.311516E-05 + Pulay + GGA : -0.624273E-01 0.694394E-01 -0.496204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : -0.360171E-04 -0.492138E-03 -0.129418E-03 + atom # 105 + Hellmann-Feynman : 0.301155E-01 0.180539E-01 0.491990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458350E-05 -0.696182E-05 0.206433E-03 + Hartree pot. SCF incomplete : 0.276126E-06 0.122463E-06 -0.343577E-05 + Pulay + GGA : -0.301798E-01 -0.180893E-01 -0.492489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.594360E-04 -0.422094E-04 -0.296553E-03 + atom # 106 + Hellmann-Feynman : -0.677349E-01 0.205994E-01 -0.485880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706446E-05 -0.145880E-04 -0.114296E-03 + Hartree pot. SCF incomplete : 0.316217E-06 0.200189E-07 -0.230384E-05 + Pulay + GGA : 0.674849E-01 -0.207783E-01 0.484581E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.242640E-03 -0.193466E-03 -0.141538E-02 + atom # 107 + Hellmann-Feynman : -0.961506E-01 0.203830E-01 0.795120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193204E-05 -0.145277E-04 0.335336E-03 + Hartree pot. SCF incomplete : -0.183728E-05 -0.294163E-05 0.126091E-05 + Pulay + GGA : 0.964323E-01 -0.195995E-01 -0.796824E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.281813E-03 0.765971E-03 -0.136752E-02 + atom # 108 + Hellmann-Feynman : -0.416060E-01 -0.462153E-01 -0.501716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230133E-04 -0.670995E-05 -0.237412E-03 + Hartree pot. SCF incomplete : -0.678898E-06 -0.291470E-06 -0.256536E-05 + Pulay + GGA : 0.414841E-01 0.458103E-01 0.501911E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.145595E-03 -0.412061E-03 -0.453319E-04 + atom # 109 + Hellmann-Feynman : -0.349627E-01 0.680997E-02 0.164791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150463E-04 0.994491E-05 -0.182619E-03 + Hartree pot. SCF incomplete : -0.220789E-05 -0.142446E-05 -0.397697E-07 + Pulay + GGA : 0.351699E-01 -0.687336E-02 -0.165247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.219994E-03 -0.548682E-04 -0.638563E-03 + atom # 110 + Hellmann-Feynman : -0.214059E+00 -0.395660E+00 -0.145547E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203259E-02 -0.645477E-03 0.470682E-02 + Hartree pot. SCF incomplete : 0.536578E-07 -0.282557E-05 0.512074E-05 + Pulay + GGA : 0.219261E+00 0.405691E+00 0.146302E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.316930E-02 0.938265E-02 0.802296E-01 + atom # 111 + Hellmann-Feynman : 0.621368E-01 0.269538E+00 0.241318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.930833E-04 0.184908E-03 0.203637E-02 + Hartree pot. SCF incomplete : -0.444442E-06 -0.737777E-06 -0.761758E-06 + Pulay + GGA : -0.609478E-01 -0.266839E+00 -0.248749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.109548E-02 0.288341E-02 -0.539606E-02 + atom # 112 + Hellmann-Feynman : -0.156717E+00 -0.206012E+00 -0.197704E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196095E-02 0.636066E-03 -0.848552E-02 + Hartree pot. SCF incomplete : 0.396349E-05 0.402729E-05 -0.365220E-05 + Pulay + GGA : 0.158875E+00 0.204579E+00 0.204465E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.201279E-03 -0.793343E-03 0.591222E-01 + atom # 113 + Hellmann-Feynman : -0.761619E-05 0.191761E+00 0.187554E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244146E-07 -0.293595E-03 0.538570E-02 + Hartree pot. SCF incomplete : 0.579121E-09 -0.219002E-06 -0.162041E-05 + Pulay + GGA : 0.701241E-05 -0.185211E+00 -0.188539E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.627617E-06 0.625631E-02 -0.445865E-02 + atom # 114 + Hellmann-Feynman : 0.234719E-01 0.138842E+00 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470367E-04 -0.750931E-03 -0.196035E-02 + Hartree pot. SCF incomplete : -0.450042E-08 0.490598E-06 0.388387E-05 + Pulay + GGA : -0.217227E-01 -0.133601E+00 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.170215E-02 0.449068E-02 -0.672936E-01 + atom # 115 + Hellmann-Feynman : 0.164478E-05 0.225590E-01 -0.126179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111839E-07 -0.147534E-04 -0.201221E-04 + Hartree pot. SCF incomplete : -0.517586E-10 -0.634019E-06 -0.352534E-06 + Pulay + GGA : -0.212541E-05 -0.224597E-01 0.125629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.469504E-06 0.840036E-04 -0.569961E-03 + atom # 116 + Hellmann-Feynman : -0.283679E-04 0.139432E+00 -0.211652E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311673E-08 0.128616E-05 -0.149803E-02 + Hartree pot. SCF incomplete : 0.189719E-10 -0.158601E-06 0.640674E-06 + Pulay + GGA : 0.268545E-04 -0.135195E+00 0.180229E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.151026E-05 0.423853E-02 -0.329207E-01 + atom # 117 + Hellmann-Feynman : 0.685691E-02 0.730873E-01 -0.685902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.893835E-07 -0.186801E-05 -0.134895E-03 + Hartree pot. SCF incomplete : -0.104167E-06 -0.296080E-06 0.547502E-05 + Pulay + GGA : -0.793459E-02 -0.713784E-01 0.655201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.107770E-02 0.170678E-02 -0.308305E-01 + atom # 118 + Hellmann-Feynman : -0.855647E-05 0.749677E-01 0.565214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149481E-07 -0.110373E-04 0.991810E-04 + Hartree pot. SCF incomplete : -0.116503E-08 0.418446E-06 -0.320178E-05 + Pulay + GGA : 0.757577E-05 -0.754537E-01 -0.565490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.966920E-06 -0.496649E-03 -0.180628E-03 + atom # 119 + Hellmann-Feynman : -0.343027E-05 -0.439353E-02 0.449041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590144E-08 -0.353747E-05 0.204936E-03 + Hartree pot. SCF incomplete : -0.485566E-09 0.263611E-06 -0.342180E-05 + Pulay + GGA : 0.300778E-05 0.427638E-02 -0.449616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.428877E-06 -0.120429E-03 -0.373135E-03 + atom # 120 + Hellmann-Feynman : 0.509440E-01 0.362336E-01 -0.454865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225058E-05 -0.491514E-05 -0.112014E-03 + Hartree pot. SCF incomplete : -0.361898E-08 0.255252E-06 -0.215576E-05 + Pulay + GGA : -0.509621E-01 -0.364598E-01 0.453590E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : -0.158645E-04 -0.230859E-03 -0.138985E-02 + atom # 121 + Hellmann-Feynman : 0.108184E-04 -0.111438E+00 0.706448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129615E-08 -0.402450E-04 0.298062E-03 + Hartree pot. SCF incomplete : -0.139045E-08 -0.155947E-05 0.763591E-07 + Pulay + GGA : -0.979230E-05 0.111877E+00 -0.708770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.102600E-05 0.397439E-03 -0.202399E-02 + atom # 122 + Hellmann-Feynman : -0.796113E-05 0.194541E-01 -0.491109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108866E-07 -0.133774E-04 -0.240584E-03 + Hartree pot. SCF incomplete : -0.306182E-09 0.399262E-06 -0.138856E-05 + Pulay + GGA : 0.760278E-05 -0.202871E-01 0.490535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.347773E-06 -0.845894E-03 -0.815416E-03 + atom # 123 + Hellmann-Feynman : 0.101302E+00 0.480338E-01 0.133034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.253738E-04 0.712351E-05 -0.141703E-03 + Hartree pot. SCF incomplete : -0.128809E-05 -0.662279E-06 0.130266E-05 + Pulay + GGA : -0.101126E+00 -0.483729E-01 -0.134261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.200138E-03 -0.332625E-03 -0.136732E-02 + atom # 124 + Hellmann-Feynman : -0.379257E-04 -0.359596E-01 -0.141430E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.578853E-06 0.546721E-04 0.667064E-02 + Hartree pot. SCF incomplete : 0.258836E-08 0.973890E-06 -0.789812E-06 + Pulay + GGA : 0.180667E-04 0.368214E-01 0.142235E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.204353E-04 0.917426E-03 0.871548E-01 + atom # 125 + Hellmann-Feynman : 0.228168E-04 -0.105846E+00 0.348599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206725E-06 -0.957542E-04 0.203548E-02 + Hartree pot. SCF incomplete : -0.313159E-08 -0.405366E-05 0.186848E-05 + Pulay + GGA : -0.157733E-04 0.108703E+00 -0.355993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.683365E-05 0.275726E-02 -0.535746E-02 + atom # 126 + Hellmann-Feynman : -0.270467E-01 -0.919005E-01 -0.211286E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.954388E-03 0.988916E-03 -0.695927E-02 + Hartree pot. SCF incomplete : 0.169386E-06 0.306941E-06 -0.216474E-05 + Pulay + GGA : 0.284378E-01 0.923357E-01 0.217618E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.436814E-03 0.142441E-02 0.563582E-01 + atom # 127 + Hellmann-Feynman : 0.226400E-01 0.132405E-01 0.193212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.620778E-05 -0.152982E-04 0.552841E-02 + Hartree pot. SCF incomplete : 0.337341E-06 0.195660E-06 -0.130425E-05 + Pulay + GGA : -0.217329E-01 -0.127190E-01 -0.193885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.913682E-03 0.506402E-03 -0.120169E-02 + atom # 128 + Hellmann-Feynman : 0.159787E-04 0.233279E+00 0.141993E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.862108E-08 -0.225658E-03 -0.344710E-02 + Hartree pot. SCF incomplete : 0.457738E-09 0.577069E-06 0.398478E-05 + Pulay + GGA : -0.160690E-04 -0.225954E+00 -0.142689E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.985574E-07 0.710037E-02 -0.730368E-01 + atom # 129 + Hellmann-Feynman : -0.179147E+00 -0.103444E+00 -0.126469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266527E-04 -0.145594E-04 -0.114344E-04 + Hartree pot. SCF incomplete : -0.782374E-07 -0.519156E-07 -0.841727E-06 + Pulay + GGA : 0.179018E+00 0.103368E+00 0.126112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.155740E-03 -0.904064E-04 -0.369295E-03 + atom # 130 + Hellmann-Feynman : 0.470321E-01 0.568774E-01 -0.158318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453567E-05 0.571613E-05 -0.149380E-02 + Hartree pot. SCF incomplete : -0.875584E-07 -0.251279E-07 0.489298E-06 + Pulay + GGA : -0.447762E-01 -0.554755E-01 0.131716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.225123E-02 0.140758E-02 -0.280958E-01 + atom # 131 + Hellmann-Feynman : 0.116005E-04 -0.365586E-01 -0.742232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.761531E-08 0.457338E-05 -0.140136E-03 + Hartree pot. SCF incomplete : 0.330494E-09 0.153633E-06 0.564095E-05 + Pulay + GGA : -0.105248E-04 0.367746E-01 0.713256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.106834E-05 0.220745E-03 -0.291101E-01 + atom # 132 + Hellmann-Feynman : -0.791376E-01 -0.456552E-01 0.518138E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103968E-04 -0.540358E-05 0.115476E-03 + Hartree pot. SCF incomplete : 0.440853E-06 0.244918E-06 -0.313234E-05 + Pulay + GGA : 0.789671E-01 0.455679E-01 -0.518678E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.180502E-03 -0.924548E-04 -0.428211E-03 + atom # 133 + Hellmann-Feynman : 0.902367E-02 0.102728E-02 0.457436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670319E-05 0.385616E-05 0.211379E-03 + Hartree pot. SCF incomplete : -0.147031E-06 0.313037E-06 -0.344644E-05 + Pulay + GGA : -0.898091E-02 -0.102815E-02 -0.457955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.493137E-04 0.329036E-05 -0.311355E-03 + atom # 134 + Hellmann-Feynman : 0.616184E-05 -0.124671E+00 -0.432745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196590E-08 0.531227E-05 -0.100638E-03 + Hartree pot. SCF incomplete : -0.213569E-09 0.762531E-06 -0.197640E-05 + Pulay + GGA : -0.608642E-05 0.124308E+00 0.431891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.732371E-07 -0.356810E-03 -0.956765E-03 + atom # 135 + Hellmann-Feynman : -0.168118E-01 -0.972660E-02 0.666542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237016E-04 -0.125606E-04 0.312875E-03 + Hartree pot. SCF incomplete : 0.962711E-06 0.550805E-06 -0.154514E-05 + Pulay + GGA : 0.168379E-01 0.976118E-02 -0.667591E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.337645E-05 0.225755E-04 -0.737800E-03 + atom # 136 + Hellmann-Feynman : -0.729786E-01 0.548040E-01 -0.528754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.762036E-06 0.111776E-04 -0.252324E-03 + Hartree pot. SCF incomplete : 0.107120E-05 0.677056E-06 -0.207682E-05 + Pulay + GGA : 0.728805E-01 -0.548884E-01 0.527740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.962714E-04 -0.725819E-04 -0.126834E-02 + atom # 137 + Hellmann-Feynman : 0.207080E-04 -0.182524E+00 0.171438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395876E-08 -0.210212E-04 -0.159403E-03 + Hartree pot. SCF incomplete : 0.749628E-09 0.500922E-06 0.857661E-06 + Pulay + GGA : -0.216502E-04 0.182430E+00 -0.171924E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.945377E-06 -0.114597E-03 -0.644274E-03 + atom # 138 + Hellmann-Feynman : -0.126024E-01 -0.741987E-02 -0.143609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110430E-03 0.104426E-03 0.545700E-02 + Hartree pot. SCF incomplete : 0.589823E-06 0.325861E-06 -0.187224E-05 + Pulay + GGA : 0.122452E-01 0.721611E-02 0.144427E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.246180E-03 -0.990101E-04 0.872296E-01 + atom # 139 + Hellmann-Feynman : 0.402368E-01 -0.931017E-01 0.242209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405620E-04 -0.782166E-04 0.205459E-02 + Hartree pot. SCF incomplete : 0.109102E-05 -0.763228E-06 -0.208905E-05 + Pulay + GGA : -0.403370E-01 0.935451E-01 -0.248265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.585825E-04 0.364423E-03 -0.400425E-02 + atom # 140 + Hellmann-Feynman : 0.648615E-04 -0.578092E-01 -0.186849E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705047E-06 0.279383E-04 -0.641593E-02 + Hartree pot. SCF incomplete : 0.305977E-08 -0.172151E-05 -0.146854E-05 + Pulay + GGA : -0.234424E-04 0.579666E-01 0.193120E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.421272E-04 0.183664E-03 0.562881E-01 + atom # 141 + Hellmann-Feynman : 0.165922E+00 -0.956185E-01 0.187558E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238223E-03 0.118622E-03 0.538569E-02 + Hartree pot. SCF incomplete : -0.186369E-06 0.108643E-06 -0.161758E-05 + Pulay + GGA : -0.160248E+00 0.923411E-01 -0.188542E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.543649E-02 -0.315866E-02 -0.445612E-02 + atom # 142 + Hellmann-Feynman : 0.201740E+00 -0.116404E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160197E-03 0.512769E-04 -0.344745E-02 + Hartree pot. SCF incomplete : 0.496676E-06 -0.286221E-06 0.397981E-05 + Pulay + GGA : -0.195403E+00 0.112737E+00 -0.142687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.617645E-02 -0.361595E-02 -0.730464E-01 + atom # 143 + Hellmann-Feynman : 0.196000E-01 -0.113241E-01 -0.126201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136525E-04 0.876547E-05 -0.202649E-04 + Hartree pot. SCF incomplete : -0.545653E-06 0.312472E-06 -0.352259E-06 + Pulay + GGA : -0.195143E-01 0.112744E-01 0.125648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.715236E-04 -0.406668E-04 -0.573158E-03 + atom # 144 + Hellmann-Feynman : 0.728023E-01 0.123490E-01 -0.158319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265677E-05 -0.666131E-05 -0.149374E-02 + Hartree pot. SCF incomplete : -0.659194E-07 -0.627651E-07 0.486938E-06 + Pulay + GGA : -0.704206E-01 -0.111567E-01 0.131716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.238430E-02 0.118558E-02 -0.280958E-01 + atom # 145 + Hellmann-Feynman : -0.317261E-01 0.183083E-01 -0.742258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339342E-05 -0.129583E-05 -0.140092E-03 + Hartree pot. SCF incomplete : 0.133483E-06 -0.805867E-07 0.564049E-05 + Pulay + GGA : 0.319370E-01 -0.184572E-01 0.713285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.214421E-03 -0.150314E-03 -0.291078E-01 + atom # 146 + Hellmann-Feynman : 0.649980E-01 -0.374543E-01 0.565207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964213E-05 0.562302E-05 0.992146E-04 + Hartree pot. SCF incomplete : 0.368642E-06 -0.219527E-06 -0.320551E-05 + Pulay + GGA : -0.654401E-01 0.377118E-01 -0.565480E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.451350E-03 0.262873E-03 -0.176366E-03 + atom # 147 + Hellmann-Feynman : 0.540914E-02 0.739857E-02 0.457465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614897E-05 0.477802E-05 0.211247E-03 + Hartree pot. SCF incomplete : 0.198770E-06 -0.283716E-06 -0.344912E-05 + Pulay + GGA : -0.539362E-02 -0.735647E-02 -0.457986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.218626E-04 0.465887E-04 -0.313304E-03 + atom # 148 + Hellmann-Feynman : -0.108033E+00 0.624274E-01 -0.432783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443047E-05 -0.258111E-05 -0.100426E-03 + Hartree pot. SCF incomplete : 0.672565E-06 -0.389474E-06 -0.197981E-05 + Pulay + GGA : 0.107712E+00 -0.622412E-01 0.431927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.316133E-03 0.183317E-03 -0.958752E-03 + atom # 149 + Hellmann-Feynman : -0.965119E-01 0.557414E-01 0.706550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362202E-04 0.210403E-04 0.295889E-03 + Hartree pot. SCF incomplete : -0.137445E-05 0.788521E-06 0.768396E-07 + Pulay + GGA : 0.968568E-01 -0.559386E-01 -0.708858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.307322E-03 -0.175396E-03 -0.201146E-02 + atom # 150 + Hellmann-Feynman : 0.109273E-01 -0.904802E-01 -0.528791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100187E-04 -0.540739E-05 -0.253190E-03 + Hartree pot. SCF incomplete : 0.111772E-05 0.582418E-06 -0.206926E-05 + Pulay + GGA : -0.110740E-01 0.904653E-01 0.527779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.135566E-03 -0.197260E-04 -0.126746E-02 + atom # 151 + Hellmann-Feynman : -0.158112E+00 0.914468E-01 0.171458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179022E-04 0.100466E-04 -0.159962E-03 + Hartree pot. SCF incomplete : 0.427182E-06 -0.253738E-06 0.839643E-06 + Pulay + GGA : 0.158006E+00 -0.913837E-01 -0.171943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.123368E-03 0.728716E-04 -0.643862E-03 + atom # 152 + Hellmann-Feynman : -0.309394E-01 0.176889E-01 -0.141428E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129072E-04 0.303089E-04 0.666533E-02 + Hartree pot. SCF incomplete : 0.890742E-06 -0.489176E-06 -0.824500E-06 + Pulay + GGA : 0.316371E-01 -0.181120E-01 0.142233E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.711507E-03 -0.393259E-03 0.872046E-01 + atom # 153 + Hellmann-Feynman : -0.604906E-01 0.812788E-01 0.242296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.486538E-04 0.754341E-04 0.205443E-02 + Hartree pot. SCF incomplete : -0.130335E-06 0.132045E-05 -0.209987E-05 + Pulay + GGA : 0.608008E-01 -0.815554E-01 -0.248367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.261462E-03 -0.199794E-03 -0.401918E-02 + atom # 154 + Hellmann-Feynman : -0.499593E-01 0.287162E-01 -0.186852E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147573E-04 0.799880E-05 -0.641441E-02 + Hartree pot. SCF incomplete : -0.151533E-05 0.869345E-06 -0.146266E-05 + Pulay + GGA : 0.501563E-01 -0.288188E-01 0.193122E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.210205E-03 -0.937220E-04 0.562808E-01 + atom # 155 + Hellmann-Feynman : 0.149161E+00 0.351771E-01 0.198005E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.283715E-03 -0.741510E-04 0.488018E-02 + Hartree pot. SCF incomplete : 0.119417E-06 -0.282229E-06 -0.257807E-05 + Pulay + GGA : -0.142660E+00 -0.339857E-01 -0.198914E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.621824E-02 0.111703E-02 -0.420624E-02 + atom # 156 + Hellmann-Feynman : 0.131893E+00 -0.490651E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638503E-03 0.273297E-03 -0.196086E-02 + Hartree pot. SCF incomplete : 0.424579E-06 -0.250271E-06 0.388188E-05 + Pulay + GGA : -0.126483E+00 0.479533E-01 -0.144427E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477192E-02 -0.838681E-03 -0.672946E-01 + atom # 157 + Hellmann-Feynman : 0.137029E-01 0.738696E-01 -0.770405E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108633E-04 -0.231600E-04 -0.317178E-04 + Hartree pot. SCF incomplete : 0.179912E-06 0.759831E-07 -0.186539E-06 + Pulay + GGA : -0.137754E-01 -0.737680E-01 0.765634E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.614712E-04 0.785367E-04 -0.508973E-03 + atom # 158 + Hellmann-Feynman : 0.120678E+00 -0.697544E-01 -0.211687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111902E-05 -0.577968E-06 -0.149792E-02 + Hartree pot. SCF incomplete : -0.138377E-06 0.781918E-07 0.637550E-06 + Pulay + GGA : -0.116972E+00 0.675715E-01 0.180265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.370670E-02 -0.218343E-02 -0.329196E-01 + atom # 159 + Hellmann-Feynman : 0.667873E-01 -0.306554E-01 -0.685914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211604E-05 0.195423E-05 -0.134766E-03 + Hartree pot. SCF incomplete : -0.304653E-06 0.545078E-07 0.547237E-05 + Pulay + GGA : -0.658188E-01 0.288266E-01 0.655216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.966102E-03 -0.182684E-02 -0.308277E-01 + atom # 160 + Hellmann-Feynman : -0.294006E-01 0.891380E-01 0.496005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414294E-05 -0.287131E-05 0.111091E-03 + Hartree pot. SCF incomplete : 0.214462E-06 -0.270298E-06 -0.312260E-05 + Pulay + GGA : 0.289460E-01 -0.889129E-01 -0.496244E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.458534E-03 0.221969E-03 -0.130614E-03 + atom # 161 + Hellmann-Feynman : -0.380874E-02 0.217267E-02 0.449044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328299E-05 0.236994E-05 0.204653E-03 + Hartree pot. SCF incomplete : 0.230088E-06 -0.133886E-06 -0.341644E-05 + Pulay + GGA : 0.370066E-02 -0.210879E-02 -0.449616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.111134E-03 0.661163E-04 -0.370976E-03 + atom # 162 + Hellmann-Feynman : 0.569314E-01 0.260435E-01 -0.454913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298832E-05 0.420980E-05 -0.111997E-03 + Hartree pot. SCF incomplete : 0.231028E-06 -0.133009E-06 -0.215518E-05 + Pulay + GGA : -0.571482E-01 -0.259368E-01 0.453637E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.219576E-03 0.110729E-03 -0.139018E-02 + atom # 163 + Hellmann-Feynman : -0.303418E-01 -0.935741E-01 0.795208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148931E-04 0.109032E-04 0.331251E-03 + Hartree pot. SCF incomplete : -0.349265E-05 -0.110690E-06 0.129839E-05 + Pulay + GGA : 0.311349E-01 0.934331E-01 -0.796894E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.774759E-03 -0.130232E-03 -0.135310E-02 + atom # 164 + Hellmann-Feynman : 0.168885E-01 -0.973845E-02 -0.491103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114318E-04 0.641595E-05 -0.241091E-03 + Hartree pot. SCF incomplete : 0.339433E-06 -0.212192E-06 -0.138446E-05 + Pulay + GGA : -0.176339E-01 0.101591E-01 0.490529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.756511E-03 0.426890E-03 -0.816648E-03 + atom # 165 + Hellmann-Feynman : 0.924256E-01 0.637461E-01 0.133021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179878E-04 0.180574E-04 -0.143773E-03 + Hartree pot. SCF incomplete : -0.122306E-05 -0.779418E-06 0.129966E-05 + Pulay + GGA : -0.926574E-01 -0.634086E-01 -0.134244E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : -0.215063E-03 0.354776E-03 -0.136523E-02 + atom # 166 + Hellmann-Feynman : -0.449378E+00 0.126525E-01 -0.145535E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156138E-02 -0.140331E-02 0.470481E-02 + Hartree pot. SCF incomplete : -0.246532E-05 0.146643E-05 0.519323E-05 + Pulay + GGA : 0.460440E+00 -0.130772E-01 0.146292E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.949793E-02 -0.182646E-02 0.803533E-01 + atom # 167 + Hellmann-Feynman : -0.917010E-01 0.528694E-01 0.348830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.812880E-04 0.471950E-04 0.203187E-02 + Hartree pot. SCF incomplete : -0.354619E-05 0.206198E-05 0.187151E-05 + Pulay + GGA : 0.941438E-01 -0.542715E-01 -0.356238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.235798E-02 -0.135286E-02 -0.537488E-02 + atom # 168 + Hellmann-Feynman : -0.929847E-01 0.223438E-01 -0.211274E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.368955E-03 -0.129189E-02 -0.695676E-02 + Hartree pot. SCF incomplete : 0.299707E-06 -0.649438E-08 -0.216639E-05 + Pulay + GGA : 0.940846E-01 -0.214156E-01 0.217605E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.146919E-02 -0.363662E-03 0.563583E-01 + atom # 169 + Hellmann-Feynman : 0.828488E-01 -0.250177E-01 0.190794E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285348E-03 -0.264969E-03 0.523037E-02 + Hartree pot. SCF incomplete : 0.409659E-07 -0.503408E-07 -0.171918E-05 + Pulay + GGA : -0.790007E-01 0.248906E-01 -0.191824E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.356284E-02 -0.392088E-03 -0.506691E-02 + atom # 170 + Hellmann-Feynman : 0.161480E+00 0.507511E-02 0.142259E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348418E-03 -0.716627E-04 -0.268414E-02 + Hartree pot. SCF incomplete : 0.321067E-06 -0.212429E-06 0.418590E-05 + Pulay + GGA : -0.156093E+00 -0.432484E-02 -0.142970E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.503836E-02 0.678395E-03 -0.737418E-01 + atom # 171 + Hellmann-Feynman : 0.324709E-02 -0.656241E-01 -0.173823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116997E-05 0.141330E-04 -0.278524E-04 + Hartree pot. SCF incomplete : 0.339825E-06 0.429696E-06 -0.609281E-08 + Pulay + GGA : -0.330144E-02 0.655482E-01 0.173037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.551808E-04 -0.613112E-04 -0.813795E-03 + atom # 172 + Hellmann-Feynman : 0.569841E-01 0.131639E-02 -0.208397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261436E-04 0.177688E-04 -0.147878E-02 + Hartree pot. SCF incomplete : -0.207544E-06 -0.314494E-07 0.580719E-06 + Pulay + GGA : -0.552033E-01 -0.632890E-03 0.178511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.180668E-02 0.701239E-03 -0.313649E-01 + atom # 173 + Hellmann-Feynman : 0.583653E-03 -0.305573E-01 -0.653485E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297645E-05 -0.326099E-05 -0.154017E-03 + Hartree pot. SCF incomplete : 0.777060E-07 -0.131427E-06 0.538537E-05 + Pulay + GGA : -0.529626E-03 0.296495E-01 0.627458E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : 0.570811E-04 -0.911207E-03 -0.261760E-01 + atom # 174 + Hellmann-Feynman : 0.489488E-02 -0.540751E-01 0.428198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536557E-05 0.724794E-05 0.113617E-03 + Hartree pot. SCF incomplete : -0.550056E-06 0.637197E-07 -0.298971E-05 + Pulay + GGA : -0.505052E-02 0.540227E-01 -0.429630E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.161549E-03 -0.450377E-04 -0.132124E-02 + atom # 175 + Hellmann-Feynman : -0.131223E-01 -0.625973E-02 0.445344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132716E-04 0.107432E-04 0.174335E-03 + Hartree pot. SCF incomplete : 0.457100E-06 0.933647E-08 -0.338530E-05 + Pulay + GGA : 0.129429E-01 0.635999E-02 -0.446128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.192198E-03 0.111008E-03 -0.612472E-03 + atom # 176 + Hellmann-Feynman : -0.622085E-01 -0.321881E-01 -0.414892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256509E-05 -0.173435E-05 -0.117501E-03 + Hartree pot. SCF incomplete : 0.276618E-06 0.170436E-06 -0.168937E-05 + Pulay + GGA : 0.620395E-01 0.320578E-01 0.413158E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.171242E-03 -0.131852E-03 -0.185300E-02 + atom # 177 + Hellmann-Feynman : -0.745546E-01 -0.114164E-01 0.770297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.847223E-05 -0.154859E-04 0.251930E-03 + Hartree pot. SCF incomplete : 0.228354E-07 -0.428735E-06 -0.410396E-05 + Pulay + GGA : 0.746604E-01 0.115777E-01 -0.771470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.114327E-03 0.145360E-03 -0.924644E-03 + atom # 178 + Hellmann-Feynman : 0.545300E-01 -0.185136E-01 -0.484786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637528E-05 0.314534E-05 -0.224404E-03 + Hartree pot. SCF incomplete : -0.841813E-06 -0.980922E-06 -0.165030E-05 + Pulay + GGA : -0.547002E-01 0.187897E-01 0.483420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : -0.177486E-03 0.278256E-03 -0.159276E-02 + atom # 179 + Hellmann-Feynman : -0.287542E-01 -0.175878E-01 0.201767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284090E-05 -0.201042E-04 -0.161246E-03 + Hartree pot. SCF incomplete : -0.384887E-06 -0.113401E-05 -0.121514E-05 + Pulay + GGA : 0.286785E-01 0.176447E-01 -0.203169E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.732910E-04 0.356986E-04 -0.156503E-02 + atom # 180 + Hellmann-Feynman : -0.122405E+00 -0.575565E-01 -0.142181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211082E-04 -0.152094E-02 0.912660E-02 + Hartree pot. SCF incomplete : 0.292196E-05 0.824662E-06 0.472249E-06 + Pulay + GGA : 0.122585E+00 0.597187E-01 0.142957E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.161383E-03 0.642108E-03 0.867328E-01 + atom # 181 + Hellmann-Feynman : -0.205962E+00 0.570934E-02 0.274827E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964899E-07 0.249471E-04 0.186177E-02 + Hartree pot. SCF incomplete : -0.253396E-05 -0.118226E-05 -0.330724E-05 + Pulay + GGA : 0.205774E+00 -0.519523E-02 -0.278827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.190667E-03 0.537876E-03 -0.214134E-02 + atom # 182 + Hellmann-Feynman : 0.152012E-01 -0.122845E-01 -0.189787E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907789E-04 -0.859868E-03 -0.657899E-02 + Hartree pot. SCF incomplete : 0.540182E-06 -0.788368E-06 -0.200545E-05 + Pulay + GGA : -0.151376E-01 0.137117E-01 0.196102E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.266466E-04 0.566478E-03 0.565665E-01 + atom # 183 + Hellmann-Feynman : 0.196492E-01 0.844636E-01 0.190795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356048E-03 -0.142828E-03 0.523012E-02 + Hartree pot. SCF incomplete : -0.246136E-07 0.615603E-07 -0.171818E-05 + Pulay + GGA : -0.178334E-01 -0.810699E-01 -0.191825E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.145971E-02 0.325092E-02 -0.506811E-02 + atom # 184 + Hellmann-Feynman : 0.833330E-01 0.482043E-01 0.144558E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.428197E-03 -0.287777E-03 -0.225984E-02 + Hartree pot. SCF incomplete : 0.370788E-06 0.214713E-06 0.347499E-05 + Pulay + GGA : -0.793229E-01 -0.458868E-01 -0.145165E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.358225E-02 0.202988E-02 -0.629986E-01 + atom # 185 + Hellmann-Feynman : -0.552283E-01 0.356101E-01 -0.173893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112531E-04 -0.724950E-05 -0.278761E-04 + Hartree pot. SCF incomplete : 0.538001E-06 0.778941E-07 -0.965318E-08 + Pulay + GGA : 0.551342E-01 -0.356153E-01 0.173108E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.823462E-04 -0.123584E-04 -0.812695E-03 + atom # 186 + Hellmann-Feynman : 0.121585E-01 0.696747E-02 -0.161432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280772E-04 0.161851E-04 -0.148163E-02 + Hartree pot. SCF incomplete : -0.448629E-06 -0.258383E-06 0.309730E-06 + Pulay + GGA : -0.116313E-01 -0.670672E-02 0.134301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.554850E-03 0.276680E-03 -0.286122E-01 + atom # 187 + Hellmann-Feynman : -0.298247E-01 -0.172721E-01 -0.658211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922925E-05 -0.483804E-05 -0.161190E-03 + Hartree pot. SCF incomplete : -0.338326E-06 -0.199191E-06 0.481049E-05 + Pulay + GGA : 0.293881E-01 0.169900E-01 0.628829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.446163E-03 -0.287167E-03 -0.295386E-01 + atom # 188 + Hellmann-Feynman : -0.443686E-01 0.313159E-01 0.428185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393113E-05 -0.909820E-05 0.113705E-03 + Hartree pot. SCF incomplete : -0.223579E-06 -0.503653E-06 -0.299222E-05 + Pulay + GGA : 0.442371E-01 -0.314051E-01 -0.429614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.127794E-03 -0.988484E-04 -0.131777E-02 + atom # 189 + Hellmann-Feynman : -0.308560E-01 -0.178531E-01 0.506265E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123028E-04 -0.721710E-05 0.196497E-03 + Hartree pot. SCF incomplete : 0.378970E-06 0.218480E-06 -0.326820E-05 + Pulay + GGA : 0.307956E-01 0.178230E-01 -0.507095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.722690E-04 -0.370724E-04 -0.636667E-03 + atom # 190 + Hellmann-Feynman : 0.786159E-02 0.447224E-02 -0.391131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155494E-04 -0.959657E-05 -0.108070E-03 + Hartree pot. SCF incomplete : -0.119312E-06 -0.782623E-07 -0.195381E-05 + Pulay + GGA : -0.791407E-02 -0.449379E-02 0.389153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.681540E-04 -0.312214E-04 -0.208772E-02 + atom # 191 + Hellmann-Feynman : -0.471690E-01 -0.588813E-01 0.770301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102134E-04 0.163568E-04 0.252440E-03 + Hartree pot. SCF incomplete : -0.354382E-06 0.240433E-06 -0.412149E-05 + Pulay + GGA : 0.473450E-01 0.588996E-01 -0.771473E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.165491E-03 0.349391E-04 -0.922804E-03 + atom # 192 + Hellmann-Feynman : 0.111393E-01 0.638669E-02 -0.501216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144547E-04 0.717747E-05 -0.221985E-03 + Hartree pot. SCF incomplete : -0.144686E-05 -0.829525E-06 -0.207959E-05 + Pulay + GGA : -0.111442E-01 -0.637170E-02 0.499747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.809775E-05 0.213431E-04 -0.169310E-02 + atom # 193 + Hellmann-Feynman : -0.357944E-01 -0.206700E-01 0.119281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102087E-04 -0.651069E-05 -0.197691E-03 + Hartree pot. SCF incomplete : -0.674445E-06 -0.389357E-06 -0.114320E-05 + Pulay + GGA : 0.357866E-01 0.206785E-01 -0.121000E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.187334E-04 0.153108E-05 -0.191694E-02 + atom # 194 + Hellmann-Feynman : -0.111102E+00 -0.774548E-01 -0.142179E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136378E-02 0.803686E-03 0.912425E-02 + Hartree pot. SCF incomplete : 0.216145E-05 0.213921E-05 0.474950E-06 + Pulay + GGA : 0.113060E+00 0.766153E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.596388E-03 -0.336470E-04 0.867007E-01 + atom # 195 + Hellmann-Feynman : -0.159761E+00 -0.923890E-01 0.221799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229386E-03 0.133280E-03 0.175531E-02 + Hartree pot. SCF incomplete : -0.219651E-06 -0.147154E-06 -0.566878E-05 + Pulay + GGA : 0.159523E+00 0.922608E-01 -0.225084E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.846825E-05 0.496126E-05 -0.153601E-02 + atom # 196 + Hellmann-Feynman : -0.387148E-01 -0.227481E-01 -0.184340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112105E-02 -0.624625E-03 -0.743646E-02 + Hartree pot. SCF incomplete : 0.302281E-06 0.170814E-06 -0.219268E-05 + Pulay + GGA : 0.398861E-01 0.233761E-01 0.190773E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.505281E-04 0.357265E-05 0.568975E-01 + atom # 197 + Hellmann-Feynman : -0.458107E-02 0.190185E-01 0.192293E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215453E-03 -0.479967E-04 0.532018E-02 + Hartree pot. SCF incomplete : 0.915118E-07 -0.206513E-06 -0.174139E-05 + Pulay + GGA : 0.489804E-02 -0.188679E-01 -0.193139E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.101612E-03 0.102431E-03 -0.314701E-02 + atom # 198 + Hellmann-Feynman : 0.850509E-01 0.137493E+00 0.142257E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200773E-03 -0.327497E-03 -0.268426E-02 + Hartree pot. SCF incomplete : -0.231330E-07 0.382456E-06 0.418406E-05 + Pulay + GGA : -0.817097E-01 -0.133200E+00 -0.142968E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.314040E-02 0.396499E-02 -0.737505E-01 + atom # 199 + Hellmann-Feynman : -0.638063E-01 -0.202341E-01 -0.120609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106295E-04 0.803218E-05 -0.115193E-04 + Hartree pot. SCF incomplete : 0.554087E-06 -0.175270E-06 -0.230375E-06 + Pulay + GGA : 0.637096E-01 0.201436E-01 0.120213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.106782E-03 -0.826267E-04 -0.407284E-03 + atom # 200 + Hellmann-Feynman : 0.295965E-01 0.487613E-01 -0.208299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284050E-04 0.137014E-04 -0.147875E-02 + Hartree pot. SCF incomplete : -0.131094E-06 -0.164503E-06 0.583330E-06 + Pulay + GGA : -0.280800E-01 -0.476223E-01 0.178414E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.154484E-02 0.115258E-02 -0.313634E-01 + atom # 201 + Hellmann-Feynman : -0.261333E-01 0.157468E-01 -0.653438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157437E-05 0.492784E-05 -0.153911E-03 + Hartree pot. SCF incomplete : -0.751294E-07 0.129608E-06 0.538842E-05 + Pulay + GGA : 0.253990E-01 -0.152903E-01 0.627409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.735946E-03 0.461561E-03 -0.261769E-01 + atom # 202 + Hellmann-Feynman : -0.329451E-01 0.144654E-01 0.532581E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438919E-05 0.186903E-04 0.862792E-04 + Hartree pot. SCF incomplete : -0.312077E-06 0.296794E-06 -0.288806E-05 + Pulay + GGA : 0.328147E-01 -0.145754E-01 -0.533522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.126317E-03 -0.910462E-04 -0.857597E-03 + atom # 203 + Hellmann-Feynman : -0.119920E-01 -0.820799E-02 0.445319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240270E-05 -0.165202E-04 0.174178E-03 + Hartree pot. SCF incomplete : 0.237613E-06 0.388682E-06 -0.338925E-05 + Pulay + GGA : 0.119863E-01 0.801094E-02 -0.446103E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.297450E-05 -0.213176E-03 -0.612779E-03 + atom # 204 + Hellmann-Feynman : -0.589529E-01 -0.376959E-01 -0.414823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249086E-05 -0.205807E-05 -0.117264E-03 + Hartree pot. SCF incomplete : 0.291186E-06 0.149973E-06 -0.168683E-05 + Pulay + GGA : 0.587502E-01 0.376306E-01 0.413091E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.204909E-03 -0.671745E-04 -0.185094E-02 + atom # 205 + Hellmann-Feynman : -0.700944E-01 -0.108400E+00 0.608008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174953E-05 -0.906690E-05 0.271365E-03 + Hartree pot. SCF incomplete : -0.168901E-05 0.420649E-06 -0.338039E-05 + Pulay + GGA : 0.699057E-01 0.107994E+00 -0.609386E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.192173E-03 -0.414545E-03 -0.110983E-02 + atom # 206 + Hellmann-Feynman : 0.111798E-01 0.564342E-01 -0.484807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379212E-06 -0.841063E-05 -0.223891E-03 + Hartree pot. SCF incomplete : -0.127379E-05 -0.233613E-06 -0.164004E-05 + Pulay + GGA : -0.110309E-01 -0.566960E-01 0.483442E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.148011E-03 -0.270463E-03 -0.159034E-02 + atom # 207 + Hellmann-Feynman : -0.296888E-01 -0.159699E-01 0.201774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160890E-04 0.113213E-04 -0.160301E-03 + Hartree pot. SCF incomplete : -0.118181E-05 0.252350E-06 -0.122813E-05 + Pulay + GGA : 0.296796E-01 0.159021E-01 -0.203188E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.264483E-04 -0.561854E-04 -0.157584E-02 + atom # 208 + Hellmann-Feynman : -0.217564E-01 -0.115222E+00 -0.142004E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106923E-03 0.627178E-04 0.643975E-02 + Hartree pot. SCF incomplete : -0.265897E-06 0.118783E-05 -0.107835E-05 + Pulay + GGA : 0.224647E-01 0.115157E+00 0.142810E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.814979E-03 -0.893763E-06 0.869947E-01 + atom # 209 + Hellmann-Feynman : -0.980158E-01 -0.181255E+00 0.274588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192999E-04 -0.113027E-04 0.186036E-02 + Hartree pot. SCF incomplete : -0.229810E-05 -0.159191E-05 -0.329173E-05 + Pulay + GGA : 0.983651E-01 0.180858E+00 -0.278589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.366351E-03 -0.410397E-03 -0.214348E-02 + atom # 210 + Hellmann-Feynman : -0.288627E-02 0.189747E-01 -0.189771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.808285E-03 0.373634E-03 -0.658435E-02 + Hartree pot. SCF incomplete : -0.385707E-06 0.870795E-06 -0.199876E-05 + Pulay + GGA : 0.418764E-02 -0.197020E-01 0.196089E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.492698E-03 -0.352795E-03 0.565936E-01 + atom # 211 + Hellmann-Feynman : -0.226446E-01 0.132682E-01 0.193213E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627545E-05 -0.152594E-04 0.552845E-02 + Hartree pot. SCF incomplete : -0.337929E-06 0.193930E-06 -0.130421E-05 + Pulay + GGA : 0.217377E-01 -0.127460E-01 -0.193885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.913458E-03 0.507091E-03 -0.120157E-02 + atom # 212 + Hellmann-Feynman : -0.510021E-01 0.295536E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203592E-03 -0.158322E-03 -0.298310E-02 + Hartree pot. SCF incomplete : -0.971097E-07 0.557334E-07 0.391386E-05 + Pulay + GGA : 0.493022E-01 -0.285728E-01 -0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.149644E-02 0.822552E-03 -0.703726E-01 + atom # 213 + Hellmann-Feynman : 0.179148E+00 -0.103477E+00 -0.126482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.266659E-04 -0.145723E-04 -0.114232E-04 + Hartree pot. SCF incomplete : 0.786826E-07 -0.511576E-07 -0.839424E-06 + Pulay + GGA : -0.179018E+00 0.103402E+00 0.126125E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.156372E-03 -0.893692E-04 -0.369413E-03 + atom # 214 + Hellmann-Feynman : -0.470403E-01 0.568994E-01 -0.158310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.453331E-05 0.571234E-05 -0.149380E-02 + Hartree pot. SCF incomplete : 0.871519E-07 -0.250626E-07 0.489796E-06 + Pulay + GGA : 0.447831E-01 -0.554973E-01 0.131707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.225264E-02 0.140776E-02 -0.280958E-01 + atom # 215 + Hellmann-Feynman : -0.141181E-01 0.815070E-02 -0.776435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.412420E-05 -0.171488E-05 -0.114591E-03 + Hartree pot. SCF incomplete : 0.460384E-06 -0.267672E-06 0.582863E-05 + Pulay + GGA : 0.130070E-01 -0.753581E-02 0.744353E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.110652E-02 0.612898E-03 -0.321906E-01 + atom # 216 + Hellmann-Feynman : 0.791499E-01 -0.456653E-01 0.518156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103868E-04 -0.541925E-05 0.115487E-03 + Hartree pot. SCF incomplete : -0.432999E-06 0.241045E-06 -0.313020E-05 + Pulay + GGA : -0.789821E-01 0.455794E-01 -0.518697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.177736E-03 -0.910048E-04 -0.428934E-03 + atom # 217 + Hellmann-Feynman : -0.900530E-02 0.102638E-02 0.457451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670851E-05 0.386464E-05 0.211387E-03 + Hartree pot. SCF incomplete : 0.147423E-06 0.310995E-06 -0.344673E-05 + Pulay + GGA : 0.896301E-02 -0.102789E-02 -0.457972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.488574E-04 0.266972E-05 -0.313047E-03 + atom # 218 + Hellmann-Feynman : -0.100481E+00 0.580648E-01 -0.465396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100997E-04 -0.548826E-05 -0.108432E-03 + Hartree pot. SCF incomplete : 0.270848E-07 -0.224522E-07 -0.208536E-05 + Pulay + GGA : 0.100351E+00 -0.579835E-01 0.463955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.119072E-03 0.757604E-04 -0.155153E-02 + atom # 219 + Hellmann-Feynman : 0.167940E-01 -0.972722E-02 0.666557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237053E-04 -0.125772E-04 0.312805E-03 + Hartree pot. SCF incomplete : -0.961944E-06 0.551502E-06 -0.153251E-05 + Pulay + GGA : -0.168171E-01 0.976211E-02 -0.667608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.383205E-06 0.228624E-04 -0.739645E-03 + atom # 220 + Hellmann-Feynman : 0.729717E-01 0.548144E-01 -0.528751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819988E-06 0.111658E-04 -0.252325E-03 + Hartree pot. SCF incomplete : -0.108382E-05 0.676104E-06 -0.207552E-05 + Pulay + GGA : -0.728686E-01 -0.548977E-01 0.527737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.101205E-03 -0.714183E-04 -0.126791E-02 + atom # 221 + Hellmann-Feynman : -0.328129E-01 0.190046E-01 0.164608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.739099E-05 -0.568147E-05 -0.141316E-03 + Hartree pot. SCF incomplete : -0.220453E-05 0.127758E-05 -0.942318E-06 + Pulay + GGA : 0.327208E-01 -0.189228E-01 -0.165269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.868313E-04 0.774005E-04 -0.802736E-03 + atom # 222 + Hellmann-Feynman : 0.124834E-01 -0.741638E-02 -0.143610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111323E-03 0.104180E-03 0.545671E-02 + Hartree pot. SCF incomplete : -0.585891E-06 0.325219E-06 -0.187337E-05 + Pulay + GGA : -0.121641E-01 0.721256E-02 0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.207387E-03 -0.993203E-04 0.872148E-01 + atom # 223 + Hellmann-Feynman : -0.401801E-01 -0.930827E-01 0.242178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408122E-04 -0.780639E-04 0.205457E-02 + Hartree pot. SCF incomplete : -0.109085E-05 -0.751735E-06 -0.208567E-05 + Pulay + GGA : 0.402901E-01 0.935210E-01 -0.248237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.680545E-04 0.359553E-03 -0.400701E-02 + atom # 224 + Hellmann-Feynman : 0.396675E-01 -0.230383E-01 -0.175971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525202E-03 0.315260E-03 -0.659870E-02 + Hartree pot. SCF incomplete : -0.799991E-06 0.475547E-06 0.252122E-06 + Pulay + GGA : -0.387199E-01 0.224928E-01 0.182254E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.421607E-03 -0.229763E-03 0.562372E-01 + atom # 225 + Hellmann-Feynman : 0.217419E-04 -0.260097E-01 0.193216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500299E-09 -0.260730E-04 0.552870E-02 + Hartree pot. SCF incomplete : -0.142172E-08 -0.392959E-06 -0.130551E-05 + Pulay + GGA : -0.205795E-04 0.249585E-01 -0.193888E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.116051E-05 -0.107771E-02 -0.119845E-02 + atom # 226 + Hellmann-Feynman : -0.201680E+00 -0.116388E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160164E-03 0.512681E-04 -0.344752E-02 + Hartree pot. SCF incomplete : -0.496398E-06 -0.286483E-06 0.397742E-05 + Pulay + GGA : 0.195346E+00 0.112722E+00 -0.142687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.617474E-02 -0.361510E-02 -0.730468E-01 + atom # 227 + Hellmann-Feynman : -0.282431E-04 0.206916E+00 -0.126505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387612E-08 0.314055E-04 -0.112522E-04 + Hartree pot. SCF incomplete : -0.125827E-08 0.934766E-07 -0.841408E-06 + Pulay + GGA : 0.287157E-04 -0.206765E+00 0.126146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.467481E-06 0.182609E-03 -0.370221E-03 + atom # 228 + Hellmann-Feynman : 0.140661E-04 -0.110074E-04 -0.311834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.827058E-09 0.945154E-07 -0.146507E-02 + Hartree pot. SCF incomplete : 0.178092E-09 -0.133145E-10 0.741319E-06 + Pulay + GGA : -0.134972E-04 -0.326814E-04 0.280869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.569862E-06 -0.435942E-04 -0.324294E-01 + atom # 229 + Hellmann-Feynman : 0.317520E-01 0.183089E-01 -0.742257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.340273E-05 -0.129628E-05 -0.140105E-03 + Hartree pot. SCF incomplete : -0.132822E-06 -0.807621E-07 0.563931E-05 + Pulay + GGA : -0.319605E-01 -0.184580E-01 0.713285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.212022E-03 -0.150533E-03 -0.291059E-01 + atom # 230 + Hellmann-Feynman : -0.258042E-05 0.913959E-01 0.518249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174674E-07 0.114705E-04 0.114813E-03 + Hartree pot. SCF incomplete : -0.382095E-09 -0.500989E-06 -0.312950E-05 + Pulay + GGA : 0.172314E-05 -0.911998E-01 -0.518794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.875127E-06 0.207093E-03 -0.433226E-03 + atom # 231 + Hellmann-Feynman : -0.174109E-07 0.516522E-05 0.495712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303553E-09 0.594201E-06 0.230495E-03 + Hartree pot. SCF incomplete : 0.178510E-09 -0.471540E-09 -0.368605E-05 + Pulay + GGA : -0.783920E-06 -0.389626E-05 -0.495869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.801456E-06 0.186269E-05 0.690259E-04 + atom # 232 + Hellmann-Feynman : 0.108031E+00 0.624182E-01 -0.432790E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.442343E-05 -0.258849E-05 -0.100455E-03 + Hartree pot. SCF incomplete : -0.671579E-06 -0.389960E-06 -0.197964E-05 + Pulay + GGA : -0.107711E+00 -0.622309E-01 0.431936E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.314776E-03 0.184265E-03 -0.956783E-03 + atom # 233 + Hellmann-Feynman : -0.822263E-05 0.194119E-01 0.666635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172752E-08 0.293126E-04 0.312822E-03 + Hartree pot. SCF incomplete : -0.184161E-08 -0.112932E-05 -0.154853E-05 + Pulay + GGA : 0.957011E-05 -0.194306E-01 -0.667671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.134391E-05 0.947354E-05 -0.724878E-03 + atom # 234 + Hellmann-Feynman : -0.909012E-05 0.163848E-05 -0.569881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132224E-08 -0.502464E-06 -0.254316E-03 + Hartree pot. SCF incomplete : -0.219446E-08 -0.100668E-07 -0.213844E-05 + Pulay + GGA : 0.803439E-05 0.735784E-05 0.568950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.105925E-05 0.848378E-05 -0.118741E-02 + atom # 235 + Hellmann-Feynman : 0.158125E+00 0.914276E-01 0.171409E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178531E-04 0.100018E-04 -0.160028E-03 + Hartree pot. SCF incomplete : -0.429443E-06 -0.255811E-06 0.842714E-06 + Pulay + GGA : -0.158020E+00 -0.913631E-01 -0.171893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.122059E-03 0.742705E-04 -0.643918E-03 + atom # 236 + Hellmann-Feynman : -0.613455E-04 0.144471E-01 -0.143609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.679623E-06 -0.876983E-04 0.545955E-02 + Hartree pot. SCF incomplete : 0.124428E-08 -0.678183E-06 -0.187450E-05 + Pulay + GGA : 0.426580E-04 -0.140675E-01 0.144426E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.193659E-04 0.291276E-03 0.872314E-01 + atom # 237 + Hellmann-Feynman : 0.351456E-04 -0.238094E-04 0.208957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957783E-07 0.120704E-05 0.195218E-02 + Hartree pot. SCF incomplete : 0.723629E-08 -0.108312E-07 -0.218131E-05 + Pulay + GGA : -0.330028E-04 0.450167E-04 -0.214954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.205419E-05 0.224035E-04 -0.404701E-02 + atom # 238 + Hellmann-Feynman : 0.500932E-01 0.287211E-01 -0.186852E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133785E-04 0.799205E-05 -0.641462E-02 + Hartree pot. SCF incomplete : 0.152301E-05 0.865586E-06 -0.146754E-05 + Pulay + GGA : -0.502048E-01 -0.288215E-01 0.193123E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.123378E-03 -0.915579E-04 0.562888E-01 + atom # 239 + Hellmann-Feynman : 0.140232E-01 -0.132191E-01 0.192289E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133102E-03 -0.190622E-03 0.532035E-02 + Hartree pot. SCF incomplete : -0.132907E-06 0.182801E-06 -0.174472E-05 + Pulay + GGA : -0.137304E-01 0.134152E-01 -0.193135E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.159495E-03 0.568716E-05 -0.314660E-02 + atom # 240 + Hellmann-Feynman : -0.422730E-06 -0.587821E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128235E-07 0.194111E-03 -0.298298E-02 + Hartree pot. SCF incomplete : 0.761611E-09 -0.112323E-06 0.391263E-05 + Pulay + GGA : 0.152398E-06 0.568159E-01 -0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.282393E-06 -0.177220E-02 -0.703766E-01 + atom # 241 + Hellmann-Feynman : -0.494518E-01 -0.451987E-01 -0.120603E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761569E-06 -0.123847E-04 -0.119375E-04 + Hartree pot. SCF incomplete : 0.126976E-06 0.562929E-06 -0.229778E-06 + Pulay + GGA : 0.493252E-01 0.451599E-01 0.120205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.125731E-03 -0.505815E-04 -0.410547E-03 + atom # 242 + Hellmann-Feynman : 0.256914E-01 -0.692039E-01 -0.158226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717884E-05 0.114701E-05 -0.149380E-02 + Hartree pot. SCF incomplete : 0.216491E-07 0.875888E-07 0.488388E-06 + Pulay + GGA : -0.255725E-01 0.664850E-01 0.131627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.126099E-03 -0.271771E-02 -0.280923E-01 + atom # 243 + Hellmann-Feynman : 0.135618E-04 -0.162499E-01 -0.776422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813443E-08 0.558198E-05 -0.114740E-03 + Hartree pot. SCF incomplete : 0.225437E-09 0.530879E-06 0.582324E-05 + Pulay + GGA : -0.123598E-04 0.149428E-01 0.744346E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.119416E-05 -0.130099E-02 -0.321848E-01 + atom # 244 + Hellmann-Feynman : -0.400694E-02 -0.357590E-01 0.532612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182579E-04 -0.632491E-05 0.853212E-04 + Hartree pot. SCF incomplete : 0.103566E-06 -0.416311E-06 -0.290061E-05 + Pulay + GGA : 0.383063E-02 0.357155E-01 -0.533558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.157950E-03 -0.502536E-04 -0.863898E-03 + atom # 245 + Hellmann-Feynman : -0.371634E-02 -0.830219E-02 0.457475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395234E-06 -0.691712E-05 0.210936E-03 + Hartree pot. SCF incomplete : 0.344687E-06 -0.283613E-07 -0.344116E-05 + Pulay + GGA : 0.368931E-02 0.827147E-02 -0.458000E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.270803E-04 -0.376720E-04 -0.317036E-03 + atom # 246 + Hellmann-Feynman : 0.995780E-05 -0.116046E+00 -0.465426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323662E-09 0.112961E-04 -0.109241E-03 + Hartree pot. SCF incomplete : 0.350487E-09 0.314268E-07 -0.208180E-05 + Pulay + GGA : -0.988234E-05 0.115900E+00 0.463979E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.754947E-07 -0.135525E-03 -0.155864E-02 + atom # 247 + Hellmann-Feynman : -0.129012E+00 -0.649304E-02 0.608108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962473E-05 0.538863E-05 0.271155E-03 + Hartree pot. SCF incomplete : -0.497805E-06 -0.166768E-05 -0.337731E-05 + Pulay + GGA : 0.128555E+00 0.656082E-02 -0.609475E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.467477E-03 0.715044E-04 -0.109862E-02 + atom # 248 + Hellmann-Feynman : 0.838659E-01 0.358696E-01 -0.528788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945117E-05 -0.681194E-05 -0.253558E-03 + Hartree pot. SCF incomplete : 0.451260E-07 -0.128666E-05 -0.208313E-05 + Pulay + GGA : -0.839130E-01 -0.357293E-01 0.527768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : -0.376569E-04 0.132180E-03 -0.127555E-02 + atom # 249 + Hellmann-Feynman : 0.504575E-05 -0.378868E-01 0.164563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277174E-07 0.891458E-05 -0.142083E-03 + Hartree pot. SCF incomplete : -0.758069E-09 -0.255363E-05 -0.954790E-06 + Pulay + GGA : -0.450903E-05 0.377848E-01 -0.165221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.508248E-06 -0.955956E-04 -0.800849E-03 + atom # 250 + Hellmann-Feynman : -0.110428E+00 0.387419E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698191E-04 0.119176E-03 0.643935E-02 + Hartree pot. SCF incomplete : 0.905103E-06 -0.835931E-06 -0.107859E-05 + Pulay + GGA : 0.110688E+00 -0.380561E-01 0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : 0.330694E-03 0.804112E-03 0.870384E-01 + atom # 251 + Hellmann-Feynman : -0.100710E+00 0.117453E-01 0.242314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896664E-04 0.634193E-05 0.205434E-02 + Hartree pot. SCF incomplete : -0.121073E-05 -0.552156E-06 -0.208911E-05 + Pulay + GGA : 0.101125E+00 -0.118420E-01 -0.248369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.323499E-03 -0.908762E-04 -0.400220E-02 + atom # 252 + Hellmann-Feynman : 0.620923E-04 0.456546E-01 -0.175984E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.878343E-06 -0.589193E-03 -0.659672E-02 + Hartree pot. SCF incomplete : -0.129050E-08 -0.935360E-06 0.239833E-06 + Pulay + GGA : -0.187880E-04 -0.446181E-01 0.182264E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.441814E-04 0.446384E-03 0.562086E-01 + atom # 253 + Hellmann-Feynman : 0.186547E-05 -0.639891E-01 0.201186E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.893316E-08 -0.169107E-03 0.539480E-02 + Hartree pot. SCF incomplete : -0.534504E-09 -0.235557E-06 -0.129056E-05 + Pulay + GGA : -0.260609E-05 0.615683E-01 -0.201726E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.750082E-06 -0.259020E-02 -0.776401E-05 + atom # 254 + Hellmann-Feynman : -0.161447E+00 0.509553E-02 0.142259E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348337E-03 -0.716917E-04 -0.268443E-02 + Hartree pot. SCF incomplete : -0.320222E-06 -0.212917E-06 0.418574E-05 + Pulay + GGA : 0.156062E+00 -0.434471E-02 -0.142970E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.503765E-02 0.678914E-03 -0.737417E-01 + atom # 255 + Hellmann-Feynman : -0.153677E-04 -0.609905E-01 -0.162784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101723E-07 -0.367436E-05 -0.141203E-04 + Hartree pot. SCF incomplete : -0.246164E-09 0.559359E-06 0.937650E-07 + Pulay + GGA : 0.150344E-04 0.607645E-01 0.162040E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.323336E-06 -0.229094E-03 -0.757872E-03 + atom # 256 + Hellmann-Feynman : -0.125565E-06 0.374106E-01 -0.191589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531278E-08 0.566540E-06 -0.146075E-02 + Hartree pot. SCF incomplete : -0.983061E-10 0.175849E-06 0.355294E-06 + Pulay + GGA : -0.353941E-06 -0.347762E-01 0.164299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.474292E-06 0.263521E-02 -0.287507E-01 + atom # 257 + Hellmann-Feynman : -0.562768E-03 -0.305572E-01 -0.653503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298070E-05 -0.326132E-05 -0.154028E-03 + Hartree pot. SCF incomplete : -0.773533E-07 -0.132199E-06 0.538479E-05 + Pulay + GGA : 0.508224E-03 0.296486E-01 0.627476E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : -0.576013E-04 -0.912050E-03 -0.261752E-01 + atom # 258 + Hellmann-Feynman : -0.149665E-05 -0.638439E-01 0.409637E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106875E-07 -0.169849E-04 0.595817E-04 + Hartree pot. SCF incomplete : -0.241383E-08 0.509752E-07 -0.245426E-05 + Pulay + GGA : 0.813600E-06 0.637813E-01 -0.411636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.696156E-06 -0.796118E-04 -0.194123E-02 + atom # 259 + Hellmann-Feynman : 0.101852E-04 0.290787E-01 0.454096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.944633E-08 0.785996E-05 0.203220E-03 + Hartree pot. SCF incomplete : 0.239314E-08 0.441441E-06 -0.321384E-05 + Pulay + GGA : -0.103966E-04 -0.289619E-01 -0.454808E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.218530E-06 0.125093E-03 -0.512597E-03 + atom # 260 + Hellmann-Feynman : 0.621970E-01 -0.322146E-01 -0.414893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257550E-05 -0.173957E-05 -0.117488E-03 + Hartree pot. SCF incomplete : -0.273716E-06 0.171946E-06 -0.168653E-05 + Pulay + GGA : -0.620303E-01 0.320841E-01 0.413158E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.168992E-03 -0.132105E-03 -0.185428E-02 + atom # 261 + Hellmann-Feynman : 0.250035E-05 0.322801E-02 0.578855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472428E-07 -0.176882E-04 0.364729E-03 + Hartree pot. SCF incomplete : -0.281992E-08 -0.219800E-06 -0.168492E-05 + Pulay + GGA : -0.209561E-05 -0.320185E-02 -0.580996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.449165E-06 0.825461E-05 -0.177781E-02 + atom # 262 + Hellmann-Feynman : 0.186260E-04 -0.480736E-01 -0.460568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268433E-08 -0.204827E-04 -0.277755E-03 + Hartree pot. SCF incomplete : -0.226445E-08 -0.110183E-05 -0.237247E-05 + Pulay + GGA : -0.183599E-04 0.481427E-01 0.458724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.266495E-06 0.474484E-04 -0.212404E-02 + atom # 263 + Hellmann-Feynman : 0.287572E-01 -0.175937E-01 0.201782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281917E-05 -0.200821E-04 -0.161226E-03 + Hartree pot. SCF incomplete : 0.381439E-06 -0.113615E-05 -0.121013E-05 + Pulay + GGA : -0.286814E-01 0.176500E-01 -0.203183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.733434E-04 0.350186E-04 -0.156362E-02 + atom # 264 + Hellmann-Feynman : -0.490928E-04 -0.126766E+00 -0.142646E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163632E-06 -0.190876E-03 0.619814E-02 + Hartree pot. SCF incomplete : -0.469210E-08 0.839575E-06 -0.164006E-05 + Pulay + GGA : -0.256979E-05 0.127556E+00 0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.515036E-04 0.599742E-03 0.868359E-01 + atom # 265 + Hellmann-Feynman : 0.158786E-04 -0.288246E-01 0.189722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124021E-06 0.479342E-04 0.200505E-02 + Hartree pot. SCF incomplete : 0.229478E-08 -0.223624E-05 -0.382336E-05 + Pulay + GGA : -0.119497E-04 0.288471E-01 -0.196094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.380720E-05 0.682084E-04 -0.437063E-02 + atom # 266 + Hellmann-Feynman : -0.150759E-01 -0.122889E-01 -0.189784E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.925552E-04 -0.859864E-03 -0.657883E-02 + Hartree pot. SCF incomplete : -0.534772E-06 -0.785902E-06 -0.200126E-05 + Pulay + GGA : 0.150867E-01 0.137045E-01 0.196099E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.102799E-03 0.554953E-03 0.565639E-01 + atom # 267 + Hellmann-Feynman : -0.647826E-02 -0.362370E-02 0.182032E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138396E-03 -0.985912E-04 0.544451E-02 + Hartree pot. SCF incomplete : -0.260678E-07 -0.150255E-07 -0.134696E-05 + Pulay + GGA : 0.754472E-02 0.423801E-02 -0.182991E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.928031E-03 0.515697E-03 -0.414191E-02 + atom # 268 + Hellmann-Feynman : -0.160675E-06 -0.312643E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454474E-07 -0.276666E-03 -0.296312E-02 + Hartree pot. SCF incomplete : 0.268271E-09 0.198966E-06 0.404498E-05 + Pulay + GGA : -0.128015E-06 0.309593E-01 -0.145002E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.333870E-06 -0.581463E-03 -0.643083E-01 + atom # 269 + Hellmann-Feynman : -0.972538E-03 -0.555280E-03 -0.133821E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230035E-05 0.171568E-05 -0.331698E-05 + Hartree pot. SCF incomplete : 0.144827E-06 0.850127E-07 0.310539E-06 + Pulay + GGA : 0.995213E-03 0.571260E-03 0.133148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.251207E-04 0.177807E-04 -0.676057E-03 + atom # 270 + Hellmann-Feynman : 0.453585E-01 -0.354736E-01 -0.240446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114642E-04 -0.156413E-04 -0.146538E-02 + Hartree pot. SCF incomplete : -0.360308E-06 -0.450505E-06 0.687920E-06 + Pulay + GGA : -0.429469E-01 0.342215E-01 0.210549E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.239975E-02 -0.126820E-02 -0.313617E-01 + atom # 271 + Hellmann-Feynman : 0.170956E-05 -0.638975E-01 -0.630852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243149E-08 0.289366E-05 -0.168599E-03 + Hartree pot. SCF incomplete : 0.421633E-09 0.118164E-06 0.512646E-05 + Pulay + GGA : -0.241459E-05 0.628023E-01 0.605840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.707035E-06 -0.109213E-02 -0.251755E-01 + atom # 272 + Hellmann-Feynman : -0.814835E-01 -0.469750E-01 0.424425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.674172E-05 -0.446160E-05 0.657720E-04 + Hartree pot. SCF incomplete : -0.241327E-06 -0.138243E-06 -0.261657E-05 + Pulay + GGA : 0.813667E-01 0.469190E-01 -0.426502E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.123836E-03 -0.606254E-04 -0.201362E-02 + atom # 273 + Hellmann-Feynman : 0.276540E-03 -0.422814E-01 0.461935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962351E-05 -0.131681E-04 0.185018E-03 + Hartree pot. SCF incomplete : 0.645674E-08 0.334472E-06 -0.283480E-05 + Pulay + GGA : -0.271660E-03 0.421741E-01 -0.463019E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.473713E-05 -0.120139E-03 -0.902195E-03 + atom # 274 + Hellmann-Feynman : -0.247835E-04 -0.180074E-01 -0.384887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.835261E-09 0.109331E-04 -0.122251E-03 + Hartree pot. SCF incomplete : -0.307950E-08 0.146958E-06 -0.138876E-05 + Pulay + GGA : 0.246516E-04 0.179894E-01 0.382621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.135773E-06 -0.686658E-05 -0.238894E-02 + atom # 275 + Hellmann-Feynman : 0.774419E-02 0.439081E-02 0.621818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404722E-05 -0.155087E-06 0.358567E-03 + Hartree pot. SCF incomplete : 0.726554E-06 0.424513E-06 -0.161685E-05 + Pulay + GGA : -0.760302E-02 -0.431038E-02 -0.624076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.137842E-03 0.806955E-04 -0.190054E-02 + atom # 276 + Hellmann-Feynman : 0.421979E-02 -0.278675E-01 -0.418990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113744E-04 0.859545E-05 -0.230204E-03 + Hartree pot. SCF incomplete : -0.775275E-06 -0.224349E-06 -0.196602E-05 + Pulay + GGA : -0.411843E-02 0.278952E-01 0.416618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.892116E-04 0.360987E-04 -0.260394E-02 + atom # 277 + Hellmann-Feynman : -0.968133E-05 -0.267315E-01 0.126215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.478985E-09 0.146625E-04 -0.139184E-03 + Hartree pot. SCF incomplete : -0.454099E-08 0.212979E-09 -0.390815E-06 + Pulay + GGA : 0.907971E-05 0.267404E-01 -0.128240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.606637E-06 0.235304E-04 -0.216421E-02 + atom # 278 + Hellmann-Feynman : -0.805956E-01 -0.466324E-01 -0.144530E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391204E-03 -0.187348E-03 0.570826E-02 + Hartree pot. SCF incomplete : 0.209789E-05 0.124037E-05 -0.144239E-05 + Pulay + GGA : 0.809664E-01 0.469119E-01 0.145336E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.183749E-04 0.934121E-04 0.862344E-01 + atom # 279 + Hellmann-Feynman : -0.584114E-01 -0.341206E-01 0.239478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516744E-04 0.212339E-04 0.203808E-02 + Hartree pot. SCF incomplete : 0.289113E-06 -0.166843E-07 -0.244985E-05 + Pulay + GGA : 0.584200E-01 0.341306E-01 -0.245816E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.427186E-04 0.312162E-04 -0.430294E-02 + atom # 280 + Hellmann-Feynman : 0.443002E-04 -0.117530E-01 -0.180022E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593899E-06 -0.196697E-03 -0.649952E-02 + Hartree pot. SCF incomplete : 0.170717E-08 -0.753438E-06 -0.912247E-06 + Pulay + GGA : -0.148435E-04 0.118204E-01 0.186218E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.300523E-04 -0.130074E-03 0.554535E-01 + atom # 281 + Hellmann-Feynman : -0.555449E-01 0.322370E-01 0.201183E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130361E-03 0.565234E-04 0.539484E-02 + Hartree pot. SCF incomplete : -0.207086E-06 0.117114E-06 -0.129275E-05 + Pulay + GGA : 0.534494E-01 -0.310318E-01 -0.201723E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.222604E-02 0.126189E-02 -0.122891E-04 + atom # 282 + Hellmann-Feynman : -0.271415E-01 0.157380E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204288E-03 0.767582E-04 -0.296279E-02 + Hartree pot. SCF incomplete : 0.174825E-06 -0.102716E-06 0.404513E-05 + Pulay + GGA : 0.268766E-01 -0.155879E-01 -0.145003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.469054E-03 0.226756E-03 -0.643066E-01 + atom # 283 + Hellmann-Feynman : -0.528814E-01 0.305241E-01 -0.162782E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346719E-05 0.295371E-05 -0.136983E-04 + Hartree pot. SCF incomplete : 0.478946E-06 -0.281608E-06 0.926778E-07 + Pulay + GGA : 0.526850E-01 -0.304091E-01 0.162039E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.199433E-03 0.117681E-03 -0.756506E-03 + atom # 284 + Hellmann-Feynman : -0.800558E-02 0.570756E-01 -0.240362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192365E-04 -0.206645E-05 -0.146522E-02 + Hartree pot. SCF incomplete : -0.569282E-06 -0.862297E-07 0.691472E-06 + Pulay + GGA : 0.816375E-02 -0.544207E-01 0.210466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.138363E-03 0.265273E-02 -0.313604E-01 + atom # 285 + Hellmann-Feynman : -0.553060E-01 0.319168E-01 -0.630819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229308E-05 -0.662328E-06 -0.168566E-03 + Hartree pot. SCF incomplete : 0.105632E-06 -0.644998E-07 0.512985E-05 + Pulay + GGA : 0.543835E-01 -0.314127E-01 0.605806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.920105E-03 0.503375E-03 -0.251764E-01 + atom # 286 + Hellmann-Feynman : -0.553800E-01 0.320326E-01 0.409680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146917E-04 0.834835E-05 0.597840E-04 + Hartree pot. SCF incomplete : 0.412006E-07 -0.233213E-07 -0.244672E-05 + Pulay + GGA : 0.553187E-01 -0.319810E-01 -0.411676E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.759566E-04 0.599336E-04 -0.193925E-02 + atom # 287 + Hellmann-Feynman : -0.364614E-01 0.214484E-01 0.461898E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161570E-04 -0.145749E-05 0.185080E-03 + Hartree pot. SCF incomplete : 0.291573E-06 -0.162576E-06 -0.284005E-05 + Pulay + GGA : 0.363684E-01 -0.213817E-01 -0.462981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.108854E-03 0.651166E-04 -0.900994E-03 + atom # 288 + Hellmann-Feynman : -0.156395E-01 0.904742E-02 -0.384910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997726E-05 -0.588874E-05 -0.122278E-03 + Hartree pot. SCF incomplete : 0.129619E-06 -0.826738E-07 -0.139094E-05 + Pulay + GGA : 0.156161E-01 -0.902228E-02 0.382647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : -0.132656E-04 0.191741E-04 -0.238701E-02 + atom # 289 + Hellmann-Feynman : 0.284609E-02 -0.166695E-02 0.578838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181379E-04 0.103213E-04 0.363625E-03 + Hartree pot. SCF incomplete : -0.200983E-06 0.119629E-06 -0.170277E-05 + Pulay + GGA : -0.283161E-02 0.168621E-02 -0.580986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.386552E-05 0.296948E-04 -0.178649E-02 + atom # 290 + Hellmann-Feynman : -0.220294E-01 0.176642E-01 -0.419017E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226553E-05 -0.157330E-04 -0.230247E-03 + Hartree pot. SCF incomplete : -0.581597E-06 -0.558537E-06 -0.196242E-05 + Pulay + GGA : 0.220898E-01 -0.175647E-01 0.416640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.621415E-04 0.831258E-04 -0.260959E-02 + atom # 291 + Hellmann-Feynman : -0.231916E-01 0.132995E-01 0.126201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122798E-04 -0.789080E-05 -0.139428E-03 + Hartree pot. SCF incomplete : -0.106410E-07 0.902449E-08 -0.398215E-06 + Pulay + GGA : 0.231893E-01 -0.132798E-01 -0.128238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.990116E-05 0.117968E-04 -0.217755E-02 + atom # 292 + Hellmann-Feynman : -0.109672E+00 0.632768E-01 -0.142647E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199442E-03 0.156628E-03 0.619091E-02 + Hartree pot. SCF incomplete : 0.724735E-06 -0.400150E-06 -0.164647E-05 + Pulay + GGA : 0.110291E+00 -0.636564E-01 0.143453E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.420594E-03 -0.223376E-03 0.868000E-01 + atom # 293 + Hellmann-Feynman : -0.585362E-01 -0.337575E-01 0.239454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114811E-04 -0.515165E-04 0.203743E-02 + Hartree pot. SCF incomplete : 0.141079E-06 0.266130E-06 -0.244520E-05 + Pulay + GGA : 0.585397E-01 0.337674E-01 -0.245784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.780093E-05 -0.414209E-04 -0.429520E-02 + atom # 294 + Hellmann-Feynman : -0.988787E-02 0.548320E-02 -0.180018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185381E-03 0.124016E-03 -0.649936E-02 + Hartree pot. SCF incomplete : -0.644949E-06 0.380412E-06 -0.891657E-06 + Pulay + GGA : 0.999136E-02 -0.555846E-02 0.186216E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.825349E-04 0.491300E-04 0.554715E-01 + atom # 295 + Hellmann-Feynman : -0.186099E-01 -0.528219E-02 0.192304E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.824542E-04 0.182124E-03 0.532000E-02 + Hartree pot. SCF incomplete : 0.224756E-06 0.203888E-07 -0.173853E-05 + Pulay + GGA : 0.186348E-01 0.492786E-02 -0.193150E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.572854E-04 -0.172178E-03 -0.313917E-02 + atom # 296 + Hellmann-Feynman : -0.763609E-01 -0.142196E+00 0.142258E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147651E-03 0.276039E-03 -0.268467E-02 + Hartree pot. SCF incomplete : -0.342664E-06 -0.170612E-06 0.418399E-05 + Pulay + GGA : 0.743184E-01 0.137153E+00 -0.142969E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.189512E-02 -0.476749E-02 -0.737428E-01 + atom # 297 + Hellmann-Feynman : -0.143740E-01 0.653841E-01 -0.120542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116897E-04 0.660507E-05 -0.114855E-04 + Hartree pot. SCF incomplete : 0.425744E-06 -0.396307E-06 -0.228509E-06 + Pulay + GGA : 0.144056E-01 -0.652540E-01 0.120147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.202701E-04 0.136313E-03 -0.406892E-03 + atom # 298 + Hellmann-Feynman : 0.324104E-01 -0.187164E-01 -0.191592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395254E-06 -0.187736E-06 -0.146065E-02 + Hartree pot. SCF incomplete : 0.153234E-06 -0.885309E-07 0.356050E-06 + Pulay + GGA : -0.300922E-01 0.173332E-01 0.164300E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.231876E-02 -0.138346E-02 -0.287522E-01 + atom # 299 + Hellmann-Feynman : -0.266963E-01 0.147851E-01 -0.653558E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452329E-05 0.126347E-06 -0.153780E-03 + Hartree pot. SCF incomplete : -0.151775E-06 -0.523992E-08 0.538558E-05 + Pulay + GGA : 0.259075E-01 -0.144195E-01 0.627526E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.793544E-03 0.365715E-03 -0.261809E-01 + atom # 300 + Hellmann-Feynman : -0.289495E-01 0.213483E-01 0.532588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138005E-04 -0.127503E-04 0.864554E-04 + Hartree pot. SCF incomplete : -0.415940E-06 0.111183E-06 -0.288392E-05 + Pulay + GGA : 0.289945E-01 -0.211607E-01 -0.533525E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.308092E-04 0.174980E-03 -0.853180E-03 + atom # 301 + Hellmann-Feynman : 0.252452E-01 -0.145262E-01 0.454036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.695684E-05 -0.327665E-05 0.202861E-03 + Hartree pot. SCF incomplete : 0.385116E-06 -0.221851E-06 -0.322651E-05 + Pulay + GGA : -0.251464E-01 0.144733E-01 -0.454745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.106137E-03 -0.563556E-04 -0.509507E-03 + atom # 302 + Hellmann-Feynman : 0.318438E-02 0.699689E-01 -0.414877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213131E-06 0.339826E-05 -0.116417E-03 + Hartree pot. SCF incomplete : 0.114788E-07 -0.332421E-06 -0.168736E-05 + Pulay + GGA : -0.321741E-02 -0.697481E-01 0.413145E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.328049E-04 0.223939E-03 -0.184943E-02 + atom # 303 + Hellmann-Feynman : 0.588667E-01 0.114832E+00 0.608152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714471E-05 0.533638E-05 0.270746E-03 + Hartree pot. SCF incomplete : -0.119335E-05 0.125415E-05 -0.337082E-05 + Pulay + GGA : -0.585781E-01 -0.114426E+00 -0.609540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.294489E-03 0.412523E-03 -0.111994E-02 + atom # 304 + Hellmann-Feynman : -0.416554E-01 0.241732E-01 -0.460598E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171175E-04 0.902947E-05 -0.277692E-03 + Hartree pot. SCF incomplete : -0.948584E-06 0.554909E-06 -0.236001E-05 + Pulay + GGA : 0.417068E-01 -0.241811E-01 0.458756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.333259E-04 0.171925E-05 -0.212207E-02 + atom # 305 + Hellmann-Feynman : -0.981842E-03 0.337384E-01 0.201818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188364E-04 0.623668E-05 -0.160903E-03 + Hartree pot. SCF incomplete : -0.797647E-06 0.914089E-06 -0.122068E-05 + Pulay + GGA : 0.106169E-02 -0.336489E-01 -0.203230E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.602175E-04 0.966942E-04 -0.157437E-02 + atom # 306 + Hellmann-Feynman : 0.887728E-01 0.761532E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.301037E-04 -0.664192E-04 0.642572E-02 + Hartree pot. SCF incomplete : -0.114265E-05 -0.366722E-06 -0.108773E-05 + Pulay + GGA : -0.883725E-01 -0.767623E-01 0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.429253E-03 -0.675831E-03 0.869953E-01 + atom # 307 + Hellmann-Feynman : -0.249223E-01 0.142767E-01 0.189594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381542E-04 -0.223014E-04 0.200373E-02 + Hartree pot. SCF incomplete : -0.194522E-05 0.112785E-05 -0.383256E-05 + Pulay + GGA : 0.249272E-01 -0.142656E-01 -0.195965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.410966E-04 -0.100760E-04 -0.437133E-02 + atom # 308 + Hellmann-Feynman : -0.179865E-01 -0.721573E-02 -0.189779E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.709758E-03 0.535765E-03 -0.658036E-02 + Hartree pot. SCF incomplete : -0.934460E-06 -0.522788E-07 -0.198209E-05 + Pulay + GGA : 0.192413E-01 0.644078E-02 0.196096E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.544120E-03 -0.239234E-03 0.565887E-01 + atom # 309 + Hellmann-Feynman : -0.165946E+00 -0.956224E-01 0.187560E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238145E-03 0.118605E-03 0.538571E-02 + Hartree pot. SCF incomplete : 0.186065E-06 0.108222E-06 -0.161698E-05 + Pulay + GGA : 0.160270E+00 0.923445E-01 -0.188544E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.543769E-02 -0.315914E-02 -0.445610E-02 + atom # 310 + Hellmann-Feynman : -0.108554E+00 -0.894205E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591472E-03 0.354618E-03 -0.196036E-02 + Hartree pot. SCF incomplete : -0.428331E-06 -0.238081E-06 0.388641E-05 + Pulay + GGA : 0.104889E+00 0.852844E-01 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.307338E-02 -0.378178E-02 -0.672963E-01 + atom # 311 + Hellmann-Feynman : -0.196117E-01 -0.113311E-01 -0.126205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136662E-04 0.875985E-05 -0.202479E-04 + Hartree pot. SCF incomplete : 0.545160E-06 0.312447E-06 -0.350983E-06 + Pulay + GGA : 0.195263E-01 0.112819E-01 0.125652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.712329E-04 -0.401294E-04 -0.573169E-03 + atom # 312 + Hellmann-Feynman : -0.728203E-01 0.123649E-01 -0.158328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265442E-05 -0.665791E-05 -0.149374E-02 + Hartree pot. SCF incomplete : 0.661369E-07 -0.637678E-07 0.488051E-06 + Pulay + GGA : 0.704384E-01 -0.111718E-01 0.131725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.238440E-02 0.118632E-02 -0.280960E-01 + atom # 313 + Hellmann-Feynman : -0.598641E-01 -0.424408E-01 -0.686010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222422E-05 0.196199E-05 -0.134760E-03 + Hartree pot. SCF incomplete : 0.201879E-06 0.236378E-06 0.547232E-05 + Pulay + GGA : 0.578201E-01 0.424786E-01 0.655305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.204159E-02 0.399634E-04 -0.308337E-01 + atom # 314 + Hellmann-Feynman : -0.650191E-01 -0.374551E-01 0.565210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.963615E-05 0.561295E-05 0.992334E-04 + Hartree pot. SCF incomplete : -0.370730E-06 -0.219599E-06 -0.320689E-05 + Pulay + GGA : 0.654594E-01 0.377128E-01 -0.565483E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.449616E-03 0.263080E-03 -0.177626E-03 + atom # 315 + Hellmann-Feynman : -0.538296E-02 0.739537E-02 0.457489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.615776E-05 0.477173E-05 0.211265E-03 + Hartree pot. SCF incomplete : -0.199462E-06 -0.283710E-06 -0.344754E-05 + Pulay + GGA : 0.536766E-02 -0.735337E-02 -0.458011E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.216629E-04 0.464867E-04 -0.313469E-03 + atom # 316 + Hellmann-Feynman : -0.593735E-02 -0.622577E-01 -0.454914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509326E-05 0.601744E-06 -0.111836E-03 + Hartree pot. SCF incomplete : -0.231277E-06 -0.138161E-06 -0.215665E-05 + Pulay + GGA : 0.613670E-02 0.623960E-01 0.453641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.204203E-03 0.138792E-03 -0.138630E-02 + atom # 317 + Hellmann-Feynman : 0.964998E-01 0.557257E-01 0.706566E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361658E-04 0.210136E-04 0.295869E-03 + Hartree pot. SCF incomplete : 0.136373E-05 0.785144E-06 0.805732E-07 + Pulay + GGA : -0.968401E-01 -0.559226E-01 -0.708876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.302709E-03 -0.175163E-03 -0.201332E-02 + atom # 318 + Hellmann-Feynman : -0.109154E-01 -0.904726E-01 -0.528793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100329E-04 -0.533610E-05 -0.253215E-03 + Hartree pot. SCF incomplete : -0.112170E-05 0.589697E-06 -0.207233E-05 + Pulay + GGA : 0.110615E-01 0.904521E-01 0.527783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.134916E-03 -0.252898E-04 -0.126522E-02 + atom # 319 + Hellmann-Feynman : 0.900246E-02 -0.111801E+00 0.133053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.709624E-05 -0.257009E-04 -0.143416E-03 + Hartree pot. SCF incomplete : -0.531949E-07 0.143712E-05 0.130742E-05 + Pulay + GGA : -0.858370E-02 0.111837E+00 -0.134272E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.425804E-03 0.118434E-04 -0.136091E-02 + atom # 320 + Hellmann-Feynman : 0.309398E-01 0.177380E-01 -0.141429E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126563E-04 0.311213E-04 0.666414E-02 + Hartree pot. SCF incomplete : -0.887494E-06 -0.490941E-06 -0.825075E-06 + Pulay + GGA : -0.317008E-01 -0.181736E-01 0.142234E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.774479E-03 -0.404967E-03 0.871714E-01 + atom # 321 + Hellmann-Feynman : 0.604910E-01 0.812554E-01 0.242242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.483376E-04 0.753399E-04 0.205439E-02 + Hartree pot. SCF incomplete : 0.123930E-06 0.132069E-05 -0.209778E-05 + Pulay + GGA : -0.607948E-01 -0.815318E-01 -0.248313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.255331E-03 -0.199820E-03 -0.401805E-02 + atom # 322 + Hellmann-Feynman : 0.659899E-01 0.691454E-01 -0.211290E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131492E-02 0.360088E-03 -0.697225E-02 + Hartree pot. SCF incomplete : -0.150731E-06 -0.261448E-06 -0.217742E-05 + Pulay + GGA : -0.656820E-01 -0.705601E-01 0.217624E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.100724E-02 -0.105494E-02 0.563646E-01 + atom # 323 + Hellmann-Feynman : -0.140121E-01 -0.132253E-01 0.192289E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133050E-03 -0.190596E-03 0.532033E-02 + Hartree pot. SCF incomplete : 0.131759E-06 0.184293E-06 -0.174402E-05 + Pulay + GGA : 0.137192E-01 0.134209E-01 -0.193136E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.159741E-03 0.526546E-05 -0.314603E-02 + atom # 324 + Hellmann-Feynman : -0.131864E+00 -0.491075E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638446E-03 0.273286E-03 -0.196087E-02 + Hartree pot. SCF incomplete : -0.423754E-06 -0.249743E-06 0.388021E-05 + Pulay + GGA : 0.126454E+00 0.479954E-01 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477179E-02 -0.839121E-03 -0.672948E-01 + atom # 325 + Hellmann-Feynman : 0.494443E-01 -0.451879E-01 -0.120594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748408E-06 -0.123778E-04 -0.119203E-04 + Hartree pot. SCF incomplete : -0.126512E-06 0.562944E-06 -0.229990E-06 + Pulay + GGA : -0.493182E-01 0.451485E-01 0.120195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.125259E-03 -0.512069E-04 -0.411945E-03 + atom # 326 + Hellmann-Feynman : -0.256719E-01 -0.692081E-01 -0.158244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.717921E-05 0.114634E-05 -0.149380E-02 + Hartree pot. SCF incomplete : -0.222759E-07 0.878369E-07 0.490204E-06 + Pulay + GGA : 0.255530E-01 0.664888E-01 0.131645E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.126092E-03 -0.271804E-02 -0.280924E-01 + atom # 327 + Hellmann-Feynman : -0.667704E-01 -0.306564E-01 -0.685931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211360E-05 0.196079E-05 -0.134785E-03 + Hartree pot. SCF incomplete : 0.305009E-06 0.545090E-07 0.547247E-05 + Pulay + GGA : 0.658025E-01 0.288272E-01 0.655234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.965492E-03 -0.182719E-02 -0.308265E-01 + atom # 328 + Hellmann-Feynman : 0.400861E-02 -0.357700E-01 0.532618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182650E-04 -0.632810E-05 0.853067E-04 + Hartree pot. SCF incomplete : -0.105196E-06 -0.417443E-06 -0.289796E-05 + Pulay + GGA : -0.383341E-02 0.357267E-01 -0.533564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.156835E-03 -0.500169E-04 -0.863536E-03 + atom # 329 + Hellmann-Feynman : 0.373675E-02 -0.829391E-02 0.457484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395842E-06 -0.691304E-05 0.210932E-03 + Hartree pot. SCF incomplete : -0.343359E-06 -0.275139E-07 -0.344124E-05 + Pulay + GGA : -0.371045E-02 0.826248E-02 -0.458007E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.263564E-04 -0.383734E-04 -0.315672E-03 + atom # 330 + Hellmann-Feynman : -0.569654E-01 0.260509E-01 -0.454925E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299497E-05 0.421754E-05 -0.112014E-03 + Hartree pot. SCF incomplete : -0.229329E-06 -0.135267E-06 -0.215487E-05 + Pulay + GGA : 0.571816E-01 -0.259444E-01 0.453649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.218979E-03 0.110636E-03 -0.139004E-02 + atom # 331 + Hellmann-Feynman : 0.129001E+00 -0.649473E-02 0.608131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964996E-05 0.544157E-05 0.271179E-03 + Hartree pot. SCF incomplete : 0.489620E-06 -0.166601E-05 -0.337174E-05 + Pulay + GGA : -0.128538E+00 0.656186E-02 -0.609497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.472546E-03 0.709073E-04 -0.109741E-02 + atom # 332 + Hellmann-Feynman : -0.838450E-01 0.358860E-01 -0.528795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943362E-05 -0.682350E-05 -0.253600E-03 + Hartree pot. SCF incomplete : -0.441004E-07 -0.128256E-05 -0.208505E-05 + Pulay + GGA : 0.838902E-01 -0.357459E-01 0.527776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : 0.356789E-04 0.131926E-03 -0.127526E-02 + atom # 333 + Hellmann-Feynman : -0.924214E-01 0.637484E-01 0.132999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180111E-04 0.181104E-04 -0.143870E-03 + Hartree pot. SCF incomplete : 0.122378E-05 -0.776868E-06 0.129729E-05 + Pulay + GGA : 0.926519E-01 -0.634129E-01 -0.134218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : 0.213754E-03 0.352866E-03 -0.136197E-02 + atom # 334 + Hellmann-Feynman : 0.110294E+00 0.387494E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705166E-04 0.119350E-03 0.643916E-02 + Hartree pot. SCF incomplete : -0.904482E-06 -0.838719E-06 -0.108105E-05 + Pulay + GGA : -0.110616E+00 -0.380774E-01 0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : -0.393382E-03 0.790511E-03 0.870325E-01 + atom # 335 + Hellmann-Feynman : 0.100732E+00 0.117183E-01 0.242287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.893675E-04 0.628969E-05 0.205433E-02 + Hartree pot. SCF incomplete : 0.121085E-05 -0.559534E-06 -0.208649E-05 + Pulay + GGA : -0.101138E+00 -0.118121E-01 -0.248341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.315358E-03 -0.881285E-04 -0.400177E-02 + atom # 336 + Hellmann-Feynman : 0.930407E-01 0.223087E-01 -0.211278E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.367033E-03 -0.129148E-02 -0.695672E-02 + Hartree pot. SCF incomplete : -0.295991E-06 -0.130811E-07 -0.216068E-05 + Pulay + GGA : -0.940629E-01 -0.213831E-01 0.217610E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.138954E-02 -0.365875E-03 0.563587E-01 + atom # 337 + Hellmann-Feynman : -0.828298E-01 -0.250237E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285304E-03 -0.264980E-03 0.523036E-02 + Hartree pot. SCF incomplete : -0.412078E-07 -0.507843E-07 -0.171941E-05 + Pulay + GGA : 0.789820E-01 0.248965E-01 -0.191826E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.356253E-02 -0.392303E-03 -0.506630E-02 + atom # 338 + Hellmann-Feynman : -0.154995E+00 -0.237600E-01 0.144572E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711096E-03 -0.195583E-03 -0.118157E-02 + Hartree pot. SCF incomplete : -0.225016E-06 0.671105E-08 0.388866E-05 + Pulay + GGA : 0.148001E+00 0.232059E-01 -0.145186E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.628267E-02 -0.749719E-03 -0.625744E-01 + atom # 339 + Hellmann-Feynman : -0.326567E-02 -0.656351E-01 -0.173830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118096E-05 0.141327E-04 -0.278403E-04 + Hartree pot. SCF incomplete : -0.338812E-06 0.428278E-06 -0.723307E-08 + Pulay + GGA : 0.332015E-02 0.655592E-01 0.173044E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.553221E-04 -0.613450E-04 -0.814093E-03 + atom # 340 + Hellmann-Feynman : -0.569455E-01 0.132877E-02 -0.208400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261552E-04 0.177647E-04 -0.147877E-02 + Hartree pot. SCF incomplete : 0.207908E-06 -0.318144E-07 0.580692E-06 + Pulay + GGA : 0.551652E-01 -0.644991E-03 0.178513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.180626E-02 0.701516E-03 -0.313648E-01 + atom # 341 + Hellmann-Feynman : -0.537928E-01 -0.144335E-01 -0.661381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232343E-04 0.117404E-04 -0.153773E-03 + Hartree pot. SCF incomplete : 0.266374E-06 0.175987E-06 0.504606E-05 + Pulay + GGA : 0.517880E-01 0.138456E-01 0.632429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.202775E-02 -0.576039E-03 -0.291007E-01 + atom # 342 + Hellmann-Feynman : -0.488989E-02 -0.540854E-01 0.428195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537309E-05 0.725826E-05 0.113636E-03 + Hartree pot. SCF incomplete : 0.549447E-06 0.619107E-07 -0.299157E-05 + Pulay + GGA : 0.504344E-02 0.540328E-01 -0.429627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.159475E-03 -0.453319E-04 -0.132091E-02 + atom # 343 + Hellmann-Feynman : 0.131559E-01 -0.626704E-02 0.445356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132756E-04 0.107239E-04 0.174337E-03 + Hartree pot. SCF incomplete : -0.455590E-06 0.827438E-08 -0.338366E-05 + Pulay + GGA : -0.129768E-01 0.636802E-02 -0.446139E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.191899E-03 0.111712E-03 -0.612537E-03 + atom # 344 + Hellmann-Feynman : 0.159718E-01 -0.689924E-01 -0.486002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.847036E-05 0.129879E-04 -0.114216E-03 + Hartree pot. SCF incomplete : -0.178624E-06 0.264603E-06 -0.230798E-05 + Pulay + GGA : -0.156848E-01 0.688729E-01 0.484705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.295372E-03 -0.106229E-03 -0.141329E-02 + atom # 345 + Hellmann-Feynman : 0.745585E-01 -0.114153E-01 0.770288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849953E-05 -0.155007E-04 0.251970E-03 + Hartree pot. SCF incomplete : -0.268775E-07 -0.424569E-06 -0.410670E-05 + Pulay + GGA : -0.746589E-01 0.115755E-01 -0.771458E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.108930E-03 0.144249E-03 -0.922668E-03 + atom # 346 + Hellmann-Feynman : -0.545419E-01 -0.185290E-01 -0.484803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640108E-05 0.316981E-05 -0.224412E-03 + Hartree pot. SCF incomplete : 0.844766E-06 -0.978597E-06 -0.164815E-05 + Pulay + GGA : 0.547083E-01 0.188036E-01 0.483436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : 0.173708E-03 0.276749E-03 -0.159282E-02 + atom # 347 + Hellmann-Feynman : 0.115634E-01 -0.336956E-01 0.164760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165374E-04 0.606286E-05 -0.183497E-03 + Hartree pot. SCF incomplete : 0.234929E-05 -0.117921E-05 -0.298961E-07 + Pulay + GGA : -0.115990E-01 0.339304E-01 -0.165208E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.497661E-04 0.239709E-03 -0.632260E-03 + atom # 348 + Hellmann-Feynman : 0.122106E+00 -0.575708E-01 -0.142181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192747E-04 -0.152034E-02 0.912692E-02 + Hartree pot. SCF incomplete : -0.293251E-05 0.820659E-06 0.466986E-06 + Pulay + GGA : -0.122361E+00 0.597172E-01 0.142957E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.238731E-03 0.626941E-03 0.867604E-01 + atom # 349 + Hellmann-Feynman : 0.206024E+00 0.569557E-02 0.274875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135652E-06 0.250892E-04 0.186187E-02 + Hartree pot. SCF incomplete : 0.253448E-05 -0.118239E-05 -0.331038E-05 + Pulay + GGA : -0.205831E+00 -0.518559E-02 -0.278872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.195474E-03 0.533878E-03 -0.213822E-02 + atom # 350 + Hellmann-Feynman : 0.256855E+00 -0.329300E-01 -0.197653E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435971E-03 -0.199782E-02 -0.848134E-02 + Hartree pot. SCF incomplete : -0.546978E-05 0.131482E-05 -0.365307E-05 + Pulay + GGA : -0.256640E+00 0.354518E-01 0.204414E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.644677E-03 0.525248E-03 0.591247E-01 + atom # 351 + Hellmann-Feynman : 0.649166E-02 -0.362062E-02 0.182034E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138342E-03 -0.985713E-04 0.544454E-02 + Hartree pot. SCF incomplete : 0.251801E-07 -0.156955E-07 -0.134704E-05 + Pulay + GGA : -0.755885E-02 0.423535E-02 -0.182992E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.928827E-03 0.516135E-03 -0.414112E-02 + atom # 352 + Hellmann-Feynman : -0.833158E-01 0.481716E-01 0.144558E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428210E-03 -0.287761E-03 -0.225998E-02 + Hartree pot. SCF incomplete : -0.370572E-06 0.214023E-06 0.347475E-05 + Pulay + GGA : 0.793057E-01 -0.458547E-01 -0.145165E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.358226E-02 0.202933E-02 -0.630000E-01 + atom # 353 + Hellmann-Feynman : 0.960637E-03 -0.559496E-03 -0.133806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229334E-05 0.170131E-05 -0.330381E-05 + Hartree pot. SCF incomplete : -0.147417E-06 0.849557E-07 0.309641E-06 + Pulay + GGA : -0.984016E-03 0.576090E-03 0.133134E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.258195E-04 0.183809E-04 -0.675294E-03 + atom # 354 + Hellmann-Feynman : -0.453349E-01 -0.354848E-01 -0.240458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114623E-04 -0.156429E-04 -0.146538E-02 + Hartree pot. SCF incomplete : 0.360399E-06 -0.451082E-06 0.687873E-06 + Pulay + GGA : 0.429218E-01 0.342323E-01 0.210561E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.240133E-02 -0.126864E-02 -0.313625E-01 + atom # 355 + Hellmann-Feynman : 0.298347E-01 -0.172964E-01 -0.658225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921983E-05 -0.484015E-05 -0.161213E-03 + Hartree pot. SCF incomplete : 0.338643E-06 -0.199866E-06 0.481007E-05 + Pulay + GGA : -0.293988E-01 0.170130E-01 0.628843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.445411E-03 -0.288379E-03 -0.295379E-01 + atom # 356 + Hellmann-Feynman : 0.814858E-01 -0.469738E-01 0.424435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.673495E-05 -0.448253E-05 0.657494E-04 + Hartree pot. SCF incomplete : 0.239750E-06 -0.135523E-06 -0.262080E-05 + Pulay + GGA : -0.813699E-01 0.469189E-01 -0.426511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.122873E-03 -0.595872E-04 -0.201220E-02 + atom # 357 + Hellmann-Feynman : -0.256199E-03 -0.422879E-01 0.461938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961829E-05 -0.131468E-04 0.185007E-03 + Hartree pot. SCF incomplete : -0.584207E-08 0.333810E-06 -0.283580E-05 + Pulay + GGA : 0.250953E-03 0.421805E-01 -0.463021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.436715E-05 -0.120269E-03 -0.901411E-03 + atom # 358 + Hellmann-Feynman : -0.789355E-02 0.447012E-02 -0.391112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155528E-04 -0.959957E-05 -0.108046E-03 + Hartree pot. SCF incomplete : 0.116896E-06 -0.803378E-07 -0.195570E-05 + Pulay + GGA : 0.794536E-02 -0.449157E-02 0.389135E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.674767E-04 -0.311297E-04 -0.208720E-02 + atom # 359 + Hellmann-Feynman : -0.773954E-02 0.438793E-02 0.621784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406563E-05 -0.188720E-06 0.358561E-03 + Hartree pot. SCF incomplete : -0.732759E-06 0.421796E-06 -0.161829E-05 + Pulay + GGA : 0.760087E-02 -0.430719E-02 -0.624042E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.135332E-03 0.809708E-04 -0.190147E-02 + atom # 360 + Hellmann-Feynman : -0.421026E-02 -0.278821E-01 -0.419001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114042E-04 0.856870E-05 -0.230178E-03 + Hartree pot. SCF incomplete : 0.777546E-06 -0.222946E-06 -0.196653E-05 + Pulay + GGA : 0.410378E-02 0.279098E-01 0.416627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.943019E-04 0.359881E-04 -0.260592E-02 + atom # 361 + Hellmann-Feynman : 0.357731E-01 -0.206633E-01 0.119310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102127E-04 -0.655753E-05 -0.197708E-03 + Hartree pot. SCF incomplete : 0.676561E-06 -0.390227E-06 -0.114581E-05 + Pulay + GGA : -0.357678E-01 0.206728E-01 -0.121025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.161873E-04 0.255795E-05 -0.191398E-02 + atom # 362 + Hellmann-Feynman : 0.803734E-01 -0.466361E-01 -0.144530E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391008E-03 -0.187168E-03 0.570844E-02 + Hartree pot. SCF incomplete : -0.210375E-05 0.123960E-05 -0.144217E-05 + Pulay + GGA : -0.808659E-01 0.469104E-01 0.145335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : -0.103584E-03 0.883288E-04 0.862519E-01 + atom # 363 + Hellmann-Feynman : 0.584175E-01 -0.341050E-01 0.239500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514108E-04 0.212407E-04 0.203807E-02 + Hartree pot. SCF incomplete : -0.287981E-06 -0.118497E-07 -0.245131E-05 + Pulay + GGA : -0.584233E-01 0.341127E-01 -0.245838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.454186E-04 0.289006E-04 -0.430239E-02 + atom # 364 + Hellmann-Feynman : 0.388367E-01 -0.227079E-01 -0.184332E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112180E-02 -0.624558E-03 -0.743668E-02 + Hartree pot. SCF incomplete : -0.294540E-06 0.171226E-06 -0.218694E-05 + Pulay + GGA : -0.399374E-01 0.233322E-01 0.190764E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.208638E-04 -0.761596E-07 0.568823E-01 + atom # 365 + Hellmann-Feynman : 0.975443E-05 0.766897E-02 0.182028E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105850E-07 0.141025E-03 0.544469E-02 + Hartree pot. SCF incomplete : -0.794698E-09 0.309560E-07 -0.134974E-05 + Pulay + GGA : -0.950877E-05 -0.890452E-02 -0.182987E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.234288E-06 -0.109450E-02 -0.414398E-02 + atom # 366 + Hellmann-Feynman : 0.271224E-01 0.157267E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204238E-03 0.767811E-04 -0.296274E-02 + Hartree pot. SCF incomplete : -0.175199E-06 -0.103033E-06 0.404501E-05 + Pulay + GGA : -0.268576E-01 -0.155770E-01 -0.145003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.468808E-03 0.226427E-03 -0.643073E-01 + atom # 367 + Hellmann-Feynman : -0.931522E-05 0.109003E-02 -0.133717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.794679E-08 -0.185825E-05 -0.323428E-05 + Hartree pot. SCF incomplete : -0.169562E-08 -0.171872E-06 0.309625E-06 + Pulay + GGA : 0.940488E-05 -0.111466E-02 0.133049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.800189E-07 -0.266612E-04 -0.671268E-03 + atom # 368 + Hellmann-Feynman : 0.620588E-05 0.488900E-04 -0.234290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391283E-08 0.969831E-07 -0.145072E-02 + Hartree pot. SCF incomplete : 0.811070E-10 0.209298E-08 0.909597E-06 + Pulay + GGA : -0.706776E-05 -0.900174E-04 0.207447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.865712E-06 -0.410284E-04 -0.282921E-01 + atom # 369 + Hellmann-Feynman : 0.552882E-01 0.319044E-01 -0.630839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229882E-05 -0.662098E-06 -0.168578E-03 + Hartree pot. SCF incomplete : -0.105116E-06 -0.650946E-07 0.512992E-05 + Pulay + GGA : -0.543677E-01 -0.314013E-01 0.605825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.918085E-03 0.502371E-03 -0.251770E-01 + atom # 370 + Hellmann-Feynman : 0.169578E-05 0.940879E-01 0.424447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241917E-07 0.798150E-05 0.662728E-04 + Hartree pot. SCF incomplete : 0.155309E-08 0.271765E-06 -0.261080E-05 + Pulay + GGA : -0.256865E-05 -0.939364E-01 -0.426519E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.895516E-06 0.159762E-03 -0.200850E-02 + atom # 371 + Hellmann-Feynman : 0.833777E-05 0.562921E-04 0.357628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747615E-08 0.298265E-06 0.177511E-03 + Hartree pot. SCF incomplete : 0.739173E-09 0.431308E-09 -0.229494E-05 + Pulay + GGA : -0.862171E-05 -0.490076E-04 -0.358932E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.275730E-06 0.758319E-05 -0.112873E-02 + atom # 372 + Hellmann-Feynman : 0.156122E-01 0.905952E-02 -0.384913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.999510E-05 -0.590466E-05 -0.122284E-03 + Hartree pot. SCF incomplete : -0.128135E-06 -0.796931E-07 -0.138508E-05 + Pulay + GGA : -0.155903E-01 -0.903453E-02 0.382650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : 0.117526E-04 0.190138E-04 -0.238724E-02 + atom # 373 + Hellmann-Feynman : 0.346406E-05 -0.894560E-02 0.621708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603699E-08 0.473204E-05 0.357531E-03 + Hartree pot. SCF incomplete : -0.244799E-08 -0.843097E-06 -0.162484E-05 + Pulay + GGA : -0.206368E-05 0.881931E-02 -0.623971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.140397E-05 -0.122401E-03 -0.190699E-02 + atom # 374 + Hellmann-Feynman : -0.203915E-04 -0.202823E-04 -0.382703E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378095E-07 -0.670551E-06 -0.214094E-03 + Hartree pot. SCF incomplete : -0.105337E-08 -0.360948E-08 -0.210535E-05 + Pulay + GGA : 0.202528E-04 0.386890E-04 0.380105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.177509E-06 0.177326E-04 -0.281351E-02 + atom # 375 + Hellmann-Feynman : 0.231900E-01 0.133093E-01 0.126228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122841E-04 -0.788937E-05 -0.139378E-03 + Hartree pot. SCF incomplete : 0.204622E-08 0.507908E-08 -0.391125E-06 + Pulay + GGA : -0.231874E-01 -0.132899E-01 -0.128269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.961665E-05 0.115688E-04 -0.218031E-02 + atom # 376 + Hellmann-Feynman : -0.112182E-03 0.928409E-01 -0.144532E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.600626E-07 0.493813E-03 0.570960E-02 + Hartree pot. SCF incomplete : -0.801518E-08 -0.236857E-05 -0.145441E-05 + Pulay + GGA : 0.472986E-04 -0.933388E-01 0.145338E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.648309E-04 -0.645197E-05 0.862306E-01 + atom # 377 + Hellmann-Feynman : -0.258827E-05 -0.164389E-03 0.328005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140769E-06 0.265585E-05 0.207847E-02 + Hartree pot. SCF incomplete : 0.505070E-10 0.182626E-08 -0.171466E-05 + Pulay + GGA : 0.310240E-05 0.174304E-03 -0.334527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : 0.373409E-06 0.125733E-04 -0.444505E-02 + atom # 378 + Hellmann-Feynman : 0.100019E-01 0.550069E-02 -0.180013E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186314E-03 0.123893E-03 -0.649946E-02 + Hartree pot. SCF incomplete : 0.650673E-06 0.380812E-06 -0.897071E-06 + Pulay + GGA : -0.100415E-01 -0.557545E-02 0.186210E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.147321E-03 0.495096E-04 0.554621E-01 + atom # 379 + Hellmann-Feynman : -0.632231E-01 -0.589510E-01 0.190804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706353E-04 0.351238E-03 0.523000E-02 + Hartree pot. SCF incomplete : -0.656326E-07 -0.105832E-07 -0.171713E-05 + Pulay + GGA : 0.611894E-01 0.556794E-01 -0.191834E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.210437E-02 -0.292038E-02 -0.506668E-02 + atom # 380 + Hellmann-Feynman : -0.201115E-04 -0.959748E-01 0.144559E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192328E-07 0.453336E-03 -0.225973E-02 + Hartree pot. SCF incomplete : -0.261348E-09 -0.427660E-06 0.347695E-05 + Pulay + GGA : 0.202261E-04 0.913401E-01 -0.145167E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.133591E-06 -0.418180E-02 -0.629928E-01 + atom # 381 + Hellmann-Feynman : -0.585727E-01 0.300173E-01 -0.173810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124674E-04 -0.472924E-05 -0.276882E-04 + Hartree pot. SCF incomplete : 0.196431E-06 -0.510119E-06 -0.716218E-08 + Pulay + GGA : 0.585328E-01 -0.299314E-01 0.173028E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.271793E-04 0.806328E-04 -0.809493E-03 + atom # 382 + Hellmann-Feynman : -0.533937E-01 -0.214876E-01 -0.240496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778639E-05 0.178895E-04 -0.146513E-02 + Hartree pot. SCF incomplete : -0.210129E-06 0.536784E-06 0.688437E-06 + Pulay + GGA : 0.511374E-01 0.199614E-01 0.210596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.226426E-02 -0.150774E-02 -0.313643E-01 + atom # 383 + Hellmann-Feynman : -0.162791E-04 0.345322E-01 -0.658277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705921E-08 0.114708E-04 -0.160809E-03 + Hartree pot. SCF incomplete : 0.978598E-10 0.389502E-06 0.481177E-05 + Pulay + GGA : 0.156074E-04 -0.340534E-01 0.628890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.678707E-06 0.490658E-03 -0.295424E-01 + atom # 384 + Hellmann-Feynman : -0.493553E-01 0.228218E-01 0.428170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923009E-05 0.200697E-05 0.114753E-03 + Hartree pot. SCF incomplete : 0.319189E-06 0.445002E-06 -0.297974E-05 + Pulay + GGA : 0.493840E-01 -0.226417E-01 -0.429590E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.382785E-04 0.182516E-03 -0.130830E-02 + atom # 385 + Hellmann-Feynman : -0.367959E-01 0.209541E-01 0.461913E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.666775E-05 0.155310E-04 0.185267E-03 + Hartree pot. SCF incomplete : 0.285022E-06 -0.169791E-06 -0.283998E-05 + Pulay + GGA : 0.366971E-01 -0.208963E-01 -0.462995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.105086E-03 0.732428E-04 -0.899258E-03 + atom # 386 + Hellmann-Feynman : -0.194295E-04 -0.912603E-02 -0.391144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.975555E-08 0.187878E-04 -0.107244E-03 + Hartree pot. SCF incomplete : -0.109001E-08 0.133181E-06 -0.195131E-05 + Pulay + GGA : 0.193372E-04 0.919384E-02 0.389169E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.103194E-06 0.867339E-04 -0.208371E-02 + atom # 387 + Hellmann-Feynman : 0.274026E-01 0.702641E-01 0.770269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191964E-04 0.932925E-06 0.251089E-03 + Hartree pot. SCF incomplete : -0.385314E-06 0.185742E-06 -0.412017E-05 + Pulay + GGA : -0.273091E-01 -0.703671E-01 -0.771459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.739142E-04 -0.101903E-03 -0.943472E-03 + atom # 388 + Hellmann-Feynman : -0.263308E-01 0.103768E-01 -0.418981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135267E-04 0.491221E-05 -0.230363E-03 + Hartree pot. SCF incomplete : 0.192579E-06 0.793307E-06 -0.195140E-05 + Pulay + GGA : 0.262937E-01 -0.104487E-01 0.416606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.233727E-04 -0.661887E-04 -0.260795E-02 + atom # 389 + Hellmann-Feynman : -0.663179E-05 0.413403E-01 0.119308E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.347372E-07 0.112394E-04 -0.197410E-03 + Hartree pot. SCF incomplete : -0.481210E-09 0.790474E-06 -0.114620E-05 + Pulay + GGA : 0.624027E-05 -0.412844E-01 -0.121032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.426741E-06 0.679316E-04 -0.192258E-02 + atom # 390 + Hellmann-Feynman : 0.114328E-01 0.134577E+00 -0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135550E-02 0.858664E-03 0.915401E-02 + Hartree pot. SCF incomplete : -0.753749E-06 -0.297664E-05 0.508801E-06 + Pulay + GGA : -0.972238E-02 -0.135900E+00 0.142961E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.354206E-03 -0.467495E-03 0.866936E-01 + atom # 391 + Hellmann-Feynman : -0.123868E-03 0.673662E-01 0.239506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397976E-04 0.351169E-04 0.203613E-02 + Hartree pot. SCF incomplete : -0.151190E-06 -0.250165E-06 -0.244086E-05 + Pulay + GGA : 0.122747E-03 -0.673399E-01 -0.245861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.385254E-04 0.611172E-04 -0.432105E-02 + atom # 392 + Hellmann-Feynman : 0.959586E-04 0.445023E-01 -0.184340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.478083E-06 0.130420E-02 -0.743598E-02 + Hartree pot. SCF incomplete : 0.475913E-08 -0.291318E-06 -0.211549E-05 + Pulay + GGA : -0.654235E-04 -0.458320E-01 0.190774E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.310179E-04 -0.258287E-04 0.569053E-01 + atom # 393 + Hellmann-Feynman : -0.441773E-01 -0.146510E+00 0.198015E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940038E-04 0.254219E-03 0.488010E-02 + Hartree pot. SCF incomplete : -0.298991E-06 0.393409E-07 -0.257618E-05 + Pulay + GGA : 0.419627E-01 0.140281E+00 -0.198923E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.212085E-02 -0.597540E-02 -0.420514E-02 + atom # 394 + Hellmann-Feynman : -0.980971E-01 -0.122217E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221684E-03 0.651884E-03 -0.118157E-02 + Hartree pot. SCF incomplete : -0.105929E-06 -0.198116E-06 0.388629E-05 + Pulay + GGA : 0.941228E-01 0.116429E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.375277E-02 -0.513642E-02 -0.625820E-01 + atom # 395 + Hellmann-Feynman : 0.571674E-01 -0.488457E-01 -0.770915E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259646E-04 0.343634E-05 -0.315080E-04 + Hartree pot. SCF incomplete : -0.245741E-07 -0.196627E-06 -0.187536E-06 + Pulay + GGA : -0.570436E-01 0.488577E-01 0.766146E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.978011E-04 0.152380E-04 -0.508614E-03 + atom # 396 + Hellmann-Feynman : -0.272431E-01 -0.499155E-01 -0.208385E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223977E-05 -0.314312E-04 -0.147859E-02 + Hartree pot. SCF incomplete : 0.789277E-07 0.197395E-06 0.581294E-06 + Pulay + GGA : 0.269860E-01 0.479721E-01 0.178499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.254823E-03 -0.197468E-02 -0.313648E-01 + atom # 397 + Hellmann-Feynman : -0.393707E-01 -0.393712E-01 -0.661434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187351E-05 -0.247347E-04 -0.153215E-03 + Hartree pot. SCF incomplete : 0.285547E-06 0.139574E-06 0.504843E-05 + Pulay + GGA : 0.378846E-01 0.378869E-01 0.632478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.148766E-02 -0.150895E-02 -0.291046E-01 + atom # 398 + Hellmann-Feynman : 0.918785E-01 -0.190820E-01 0.495976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.477465E-06 0.573578E-05 0.111542E-03 + Hartree pot. SCF incomplete : -0.343119E-06 -0.597774E-07 -0.310983E-05 + Pulay + GGA : -0.914530E-01 0.193671E-01 -0.496206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.424609E-03 0.290733E-03 -0.121769E-03 + atom # 399 + Hellmann-Feynman : 0.119689E-02 0.146053E-01 0.445341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155923E-04 0.729025E-05 0.174540E-03 + Hartree pot. SCF incomplete : -0.221212E-06 -0.398550E-06 -0.339169E-05 + Pulay + GGA : -0.101920E-02 -0.144957E-01 -0.446121E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.193055E-03 0.116537E-03 -0.608875E-03 + atom # 400 + Hellmann-Feynman : -0.518681E-01 0.484147E-01 -0.485928E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154795E-04 0.184607E-05 -0.113324E-03 + Hartree pot. SCF incomplete : 0.136142E-06 -0.290817E-06 -0.230718E-05 + Pulay + GGA : 0.519081E-01 -0.481003E-01 0.484640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : 0.556359E-04 0.316028E-03 -0.140404E-02 + atom # 401 + Hellmann-Feynman : -0.657384E-01 0.730251E-01 0.795134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166041E-04 0.843568E-05 0.332485E-03 + Hartree pot. SCF incomplete : 0.163844E-05 0.306449E-05 0.129769E-05 + Pulay + GGA : 0.652429E-01 -0.736423E-01 -0.796838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.477234E-03 -0.605665E-03 -0.137046E-02 + atom # 402 + Hellmann-Feynman : -0.432444E-01 -0.378645E-01 -0.484858E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687268E-05 0.373555E-05 -0.223839E-03 + Hartree pot. SCF incomplete : -0.427309E-06 0.121693E-05 -0.161952E-05 + Pulay + GGA : 0.435704E-01 0.378933E-01 0.483507E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.332480E-03 0.337439E-04 -0.157675E-02 + atom # 403 + Hellmann-Feynman : -0.234506E-01 0.269905E-01 0.164754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166700E-05 -0.168936E-04 -0.181839E-03 + Hartree pot. SCF incomplete : 0.148368E-06 0.262641E-05 -0.318219E-07 + Pulay + GGA : 0.236362E-01 -0.271190E-01 -0.165196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.184111E-03 -0.142735E-03 -0.623792E-03 + atom # 404 + Hellmann-Feynman : 0.235545E+00 0.383043E+00 -0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466044E-03 0.214855E-02 0.468938E-02 + Hartree pot. SCF incomplete : 0.245316E-05 0.140553E-05 0.513548E-05 + Pulay + GGA : -0.241570E+00 -0.392613E+00 0.146297E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.648858E-02 -0.742031E-02 0.802361E-01 + atom # 405 + Hellmann-Feynman : 0.108023E+00 0.175551E+00 0.274905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182700E-04 -0.137739E-04 0.185916E-02 + Hartree pot. SCF incomplete : 0.237717E-06 0.279113E-05 -0.330467E-05 + Pulay + GGA : -0.107480E+00 -0.175603E+00 -0.278944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.561295E-03 -0.632522E-04 -0.218312E-02 + atom # 406 + Hellmann-Feynman : 0.100232E+00 0.238575E+00 -0.197663E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154727E-02 0.140264E-02 -0.852004E-02 + Hartree pot. SCF incomplete : -0.159043E-05 -0.542818E-05 -0.374400E-05 + Pulay + GGA : -0.978699E-01 -0.239685E+00 0.204430E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.813367E-03 0.286970E-03 0.591449E-01 + atom # 407 + Hellmann-Feynman : -0.149153E+00 0.351960E-01 0.198006E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283659E-03 -0.741443E-04 0.488026E-02 + Hartree pot. SCF incomplete : -0.117942E-06 -0.281195E-06 -0.257867E-05 + Pulay + GGA : 0.142652E+00 -0.340044E-01 -0.198915E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.621746E-02 0.111719E-02 -0.420539E-02 + atom # 408 + Hellmann-Feynman : -0.108842E+00 -0.627502E-01 0.144091E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599860E-03 0.305367E-03 -0.966991E-03 + Hartree pot. SCF incomplete : -0.227279E-06 -0.131788E-06 0.397606E-05 + Pulay + GGA : 0.103406E+00 0.596058E-01 -0.144694E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.483606E-02 -0.283915E-02 -0.612278E-01 + atom # 409 + Hellmann-Feynman : -0.137115E-01 0.738932E-01 -0.770513E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108502E-04 -0.231532E-04 -0.316995E-04 + Hartree pot. SCF incomplete : -0.179656E-06 0.750064E-07 -0.188134E-06 + Pulay + GGA : 0.137842E-01 -0.737920E-01 0.765747E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.617289E-04 0.781037E-04 -0.508533E-03 + atom # 410 + Hellmann-Feynman : -0.120705E+00 -0.697359E-01 -0.211718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112101E-05 -0.582670E-06 -0.149791E-02 + Hartree pot. SCF incomplete : 0.139033E-06 0.781882E-07 0.638513E-06 + Pulay + GGA : 0.116998E+00 0.675532E-01 0.180295E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.370787E-02 -0.218321E-02 -0.329203E-01 + atom # 411 + Hellmann-Feynman : -0.319162E-02 -0.190017E-02 -0.660992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160848E-04 -0.866062E-05 -0.149328E-03 + Hartree pot. SCF incomplete : 0.217523E-06 0.123427E-06 0.483938E-05 + Pulay + GGA : 0.216118E-02 0.127923E-02 0.629017E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.104631E-02 -0.629477E-03 -0.321191E-01 + atom # 412 + Hellmann-Feynman : 0.293866E-01 0.891672E-01 0.496008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.411982E-05 -0.286415E-05 0.111085E-03 + Hartree pot. SCF incomplete : -0.215578E-06 -0.270298E-06 -0.311873E-05 + Pulay + GGA : -0.289329E-01 -0.889423E-01 -0.496249E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.457617E-03 0.221810E-03 -0.132892E-03 + atom # 413 + Hellmann-Feynman : 0.380947E-02 0.217831E-02 0.449059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327692E-05 0.237295E-05 0.204654E-03 + Hartree pot. SCF incomplete : -0.228552E-06 -0.133283E-06 -0.342100E-05 + Pulay + GGA : -0.370159E-02 -0.211445E-02 -0.449631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.110929E-03 0.660980E-04 -0.371522E-03 + atom # 414 + Hellmann-Feynman : 0.402459E-01 0.232876E-01 -0.503753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911146E-05 0.566235E-05 -0.129084E-03 + Hartree pot. SCF incomplete : -0.508009E-06 -0.293460E-06 -0.228115E-05 + Pulay + GGA : -0.400609E-01 -0.231798E-01 0.502826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.193618E-03 0.113116E-03 -0.105767E-02 + atom # 415 + Hellmann-Feynman : 0.303650E-01 -0.935683E-01 0.795198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148479E-04 0.109442E-04 0.331187E-03 + Hartree pot. SCF incomplete : 0.348812E-05 -0.105612E-06 0.129844E-05 + Pulay + GGA : -0.311561E-01 0.934257E-01 -0.796882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.772780E-03 -0.131778E-03 -0.135172E-02 + atom # 416 + Hellmann-Feynman : -0.169113E-01 -0.974068E-02 -0.491106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114229E-04 0.638279E-05 -0.241142E-03 + Hartree pot. SCF incomplete : -0.335856E-06 -0.213554E-06 -0.138679E-05 + Pulay + GGA : 0.176552E-01 0.101617E-01 0.490533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.755006E-03 0.427169E-03 -0.815493E-03 + atom # 417 + Hellmann-Feynman : 0.596870E-01 0.344966E-01 0.792166E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168074E-04 0.100255E-04 -0.172547E-03 + Hartree pot. SCF incomplete : 0.844322E-06 0.477907E-06 0.898264E-06 + Pulay + GGA : -0.590718E-01 -0.341604E-01 -0.786459E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.632900E-03 0.346769E-03 0.399034E-03 + atom # 418 + Hellmann-Feynman : 0.449492E+00 0.123488E-01 -0.145536E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156396E-02 -0.140551E-02 0.470570E-02 + Hartree pot. SCF incomplete : 0.247083E-05 0.146113E-05 0.519349E-05 + Pulay + GGA : -0.460681E+00 -0.127189E-01 0.146292E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.962329E-02 -0.177415E-02 0.803105E-01 + atom # 419 + Hellmann-Feynman : 0.917080E-01 0.528460E-01 0.348777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808702E-04 0.470542E-04 0.203170E-02 + Hartree pot. SCF incomplete : 0.353766E-05 0.205272E-05 0.186880E-05 + Pulay + GGA : -0.941473E-01 -0.542464E-01 -0.356184E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.235482E-02 -0.135129E-02 -0.537414E-02 + atom # 420 + Hellmann-Feynman : 0.787367E+00 0.454295E+00 -0.120819E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.892893E-04 0.724143E-04 -0.482099E-02 + Hartree pot. SCF incomplete : 0.288728E-05 0.164775E-05 0.134829E-04 + Pulay + GGA : -0.792812E+00 -0.457457E+00 0.125963E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.535271E-02 -0.308750E-02 0.466357E-01 + atom # 421 + Hellmann-Feynman : -0.146276E+00 0.845593E-01 0.195769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.324491E-03 -0.206084E-03 0.485805E-02 + Hartree pot. SCF incomplete : 0.794735E-07 -0.448481E-07 -0.218391E-05 + Pulay + GGA : 0.139946E+00 -0.809070E-01 -0.196890E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.600520E-02 0.344610E-02 -0.635452E-02 + atom # 422 + Hellmann-Feynman : -0.885034E-01 0.511463E-01 0.146311E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467328E-03 -0.310675E-03 0.609661E-03 + Hartree pot. SCF incomplete : -0.258532E-06 0.148402E-06 0.356103E-05 + Pulay + GGA : 0.846435E-01 -0.489198E-01 -0.146881E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.339285E-02 0.191594E-02 -0.563986E-01 + atom # 423 + Hellmann-Feynman : 0.873658E-02 -0.499799E-02 -0.556340E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259640E-04 0.154906E-04 -0.383482E-04 + Hartree pot. SCF incomplete : -0.629828E-06 0.366991E-06 -0.322329E-06 + Pulay + GGA : -0.868142E-02 0.496820E-02 0.551749E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.285594E-04 -0.139266E-04 -0.497784E-03 + atom # 424 + Hellmann-Feynman : -0.740025E-01 0.289883E-01 -0.186315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193732E-04 -0.592484E-05 -0.149525E-02 + Hartree pot. SCF incomplete : 0.554276E-06 0.305663E-06 0.495605E-06 + Pulay + GGA : 0.705939E-01 -0.284265E-01 0.154862E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.342741E-02 0.556218E-03 -0.329473E-01 + atom # 425 + Hellmann-Feynman : -0.788586E-01 0.454225E-01 -0.720188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.653024E-06 0.208043E-06 -0.158410E-03 + Hartree pot. SCF incomplete : 0.810667E-07 -0.494706E-07 0.473069E-05 + Pulay + GGA : 0.758571E-01 -0.437207E-01 0.686379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.300074E-02 0.170192E-02 -0.339628E-01 + atom # 426 + Hellmann-Feynman : 0.823097E-01 -0.475650E-01 0.515014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.852882E-05 0.491454E-05 0.123022E-03 + Hartree pot. SCF incomplete : 0.424546E-06 -0.240564E-06 -0.308304E-05 + Pulay + GGA : -0.819472E-01 0.473593E-01 -0.515160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.354394E-03 -0.201057E-03 -0.260635E-04 + atom # 427 + Hellmann-Feynman : -0.306755E-01 0.170394E-01 0.491989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369047E-05 0.791585E-05 0.206559E-03 + Hartree pot. SCF incomplete : -0.243200E-06 0.175078E-06 -0.343642E-05 + Pulay + GGA : 0.307437E-01 -0.170724E-01 -0.492488E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.716414E-04 -0.248536E-04 -0.295427E-03 + atom # 428 + Hellmann-Feynman : -0.362437E-01 0.208265E-01 -0.525136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.999606E-05 0.590242E-05 -0.135778E-03 + Hartree pot. SCF incomplete : -0.243605E-06 0.140269E-06 -0.190351E-05 + Pulay + GGA : 0.363840E-01 -0.209064E-01 0.524201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.130097E-03 -0.738816E-04 -0.107263E-02 + atom # 429 + Hellmann-Feynman : -0.401975E-01 0.230948E-01 0.814870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258516E-05 0.143330E-05 0.256409E-03 + Hartree pot. SCF incomplete : 0.278081E-05 -0.161070E-05 0.227176E-05 + Pulay + GGA : 0.392669E-01 -0.225516E-01 -0.815398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.930482E-03 0.543062E-03 -0.269504E-03 + atom # 430 + Hellmann-Feynman : 0.608372E-01 -0.129599E-01 -0.501744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168552E-04 -0.170850E-04 -0.237485E-03 + Hartree pot. SCF incomplete : 0.596172E-06 -0.444765E-06 -0.256434E-05 + Pulay + GGA : -0.604126E-01 0.130584E-01 0.501936E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.442041E-03 0.808975E-04 -0.473991E-04 + atom # 431 + Hellmann-Feynman : -0.387426E-01 0.223617E-01 0.134128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254737E-04 -0.151906E-04 -0.158417E-03 + Hartree pot. SCF incomplete : 0.131736E-05 -0.769422E-06 -0.151794E-06 + Pulay + GGA : 0.387353E-01 -0.223511E-01 -0.132414E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : 0.194743E-04 -0.535885E-05 0.155577E-02 + atom # 432 + Hellmann-Feynman : 0.100780E+01 -0.581468E+00 -0.136421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542525E-02 -0.309147E-02 0.587517E-02 + Hartree pot. SCF incomplete : -0.173302E-05 0.102440E-05 -0.787110E-06 + Pulay + GGA : -0.101860E+01 0.587702E+00 0.137193E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.537791E-02 0.314299E-02 0.829931E-01 + atom # 433 + Hellmann-Feynman : -0.264648E+00 -0.812783E-01 0.241360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112030E-03 -0.171294E-03 0.202676E-02 + Hartree pot. SCF incomplete : 0.876516E-06 -0.163940E-07 -0.756453E-06 + Pulay + GGA : 0.261739E+00 0.809503E-01 -0.248792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.302012E-02 -0.499292E-03 -0.540609E-02 + atom # 434 + Hellmann-Feynman : 0.821428E-01 -0.475708E-01 -0.249046E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136973E-02 -0.780802E-03 -0.127757E-01 + Hartree pot. SCF incomplete : 0.197181E-05 -0.117293E-05 0.241613E-04 + Pulay + GGA : -0.881010E-01 0.510115E-01 0.253706E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.458655E-02 0.265871E-02 0.338412E-01 + atom # 435 + Hellmann-Feynman : -0.196389E-01 0.844507E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356058E-03 -0.142841E-03 0.523007E-02 + Hartree pot. SCF incomplete : 0.246327E-07 0.613771E-07 -0.171781E-05 + Pulay + GGA : 0.178234E-01 -0.810568E-01 -0.191826E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.145939E-02 0.325109E-02 -0.506825E-02 + atom # 436 + Hellmann-Feynman : -0.569131E-01 0.146179E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489416E-03 -0.578819E-03 -0.118161E-02 + Hartree pot. SCF incomplete : -0.120609E-06 0.189830E-06 0.388460E-05 + Pulay + GGA : 0.538932E-01 -0.139845E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.253061E-02 0.575593E-02 -0.625811E-01 + atom # 437 + Hellmann-Feynman : 0.552269E-01 0.356220E-01 -0.173900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112355E-04 -0.726110E-05 -0.278618E-04 + Hartree pot. SCF incomplete : -0.536907E-06 0.788001E-07 -0.917895E-08 + Pulay + GGA : -0.551326E-01 -0.356269E-01 0.173114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.824951E-04 -0.120645E-04 -0.813731E-03 + atom # 438 + Hellmann-Feynman : -0.121506E-01 0.695495E-02 -0.161463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280794E-04 0.161877E-04 -0.148162E-02 + Hartree pot. SCF incomplete : 0.448496E-06 -0.258638E-06 0.309228E-06 + Pulay + GGA : 0.116226E-01 -0.669450E-02 0.134331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.555650E-03 0.276376E-03 -0.286131E-01 + atom # 439 + Hellmann-Feynman : -0.144413E-01 0.537428E-01 -0.661382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213677E-04 0.150476E-04 -0.153823E-03 + Hartree pot. SCF incomplete : -0.205759E-07 -0.322031E-06 0.504593E-05 + Pulay + GGA : 0.139224E-01 -0.517567E-01 0.632427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.540307E-03 0.200079E-02 -0.291031E-01 + atom # 440 + Hellmann-Feynman : 0.443577E-01 0.313188E-01 0.428181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395265E-05 -0.912347E-05 0.113719E-03 + Hartree pot. SCF incomplete : 0.223200E-06 -0.508087E-06 -0.299752E-05 + Pulay + GGA : -0.442270E-01 -0.314055E-01 -0.429608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.127027E-03 -0.962706E-04 -0.131546E-02 + atom # 441 + Hellmann-Feynman : 0.308810E-01 -0.178782E-01 0.506252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123078E-04 -0.722086E-05 0.196478E-03 + Hartree pot. SCF incomplete : -0.379182E-06 0.218645E-06 -0.326714E-05 + Pulay + GGA : -0.308216E-01 0.178480E-01 -0.507081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.712694E-04 -0.372471E-04 -0.635594E-03 + atom # 442 + Hellmann-Feynman : 0.677600E-01 0.205859E-01 -0.485863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705594E-05 -0.145795E-04 -0.114302E-03 + Hartree pot. SCF incomplete : -0.314129E-06 0.189753E-07 -0.230430E-05 + Pulay + GGA : -0.675112E-01 -0.207647E-01 0.484565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.241418E-03 -0.193283E-03 -0.141498E-02 + atom # 443 + Hellmann-Feynman : 0.471895E-01 -0.588745E-01 0.770292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102787E-04 0.163848E-04 0.252522E-03 + Hartree pot. SCF incomplete : 0.351570E-06 0.244162E-06 -0.412516E-05 + Pulay + GGA : -0.473646E-01 0.588900E-01 -0.771463E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.164467E-03 0.321438E-04 -0.923197E-03 + atom # 444 + Hellmann-Feynman : -0.111538E-01 0.637225E-02 -0.501219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144319E-04 0.715784E-05 -0.221997E-03 + Hartree pot. SCF incomplete : 0.144903E-05 -0.830102E-06 -0.208543E-05 + Pulay + GGA : 0.111552E-01 -0.635712E-02 0.499750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.115294E-04 0.214626E-04 -0.169276E-02 + atom # 445 + Hellmann-Feynman : 0.350124E-01 0.678259E-02 0.164786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150789E-04 0.991339E-05 -0.182671E-03 + Hartree pot. SCF incomplete : 0.220520E-05 -0.142603E-05 -0.373842E-07 + Pulay + GGA : -0.352197E-01 -0.684440E-02 -0.165237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.220225E-03 -0.533315E-04 -0.634127E-03 + atom # 446 + Hellmann-Feynman : 0.110732E+00 -0.773169E-01 -0.142179E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136073E-02 0.805649E-03 0.912439E-02 + Hartree pot. SCF incomplete : -0.216925E-05 0.214126E-05 0.470943E-06 + Pulay + GGA : -0.112734E+00 0.764447E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.643166E-03 -0.643756E-04 0.867606E-01 + atom # 447 + Hellmann-Feynman : 0.159816E+00 -0.923979E-01 0.221850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229495E-03 0.133391E-03 0.175546E-02 + Hartree pot. SCF incomplete : 0.225153E-06 -0.141269E-06 -0.565877E-05 + Pulay + GGA : -0.159576E+00 0.922630E-01 -0.225143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.105712E-04 -0.161044E-05 -0.154365E-02 + atom # 448 + Hellmann-Feynman : 0.156823E+00 -0.206040E+00 -0.197687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196120E-02 0.636989E-03 -0.848529E-02 + Hartree pot. SCF incomplete : -0.395673E-05 0.403670E-05 -0.365700E-05 + Pulay + GGA : -0.158902E+00 0.204605E+00 0.204448E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.121575E-03 -0.794118E-03 0.591163E-01 + atom # 449 + Hellmann-Feynman : 0.555448E-01 0.322350E-01 0.201184E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130335E-03 0.565177E-04 0.539484E-02 + Hartree pot. SCF incomplete : 0.206764E-06 0.117621E-06 -0.129222E-05 + Pulay + GGA : -0.534506E-01 -0.310294E-01 -0.201724E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.222474E-02 0.126221E-02 -0.121114E-04 + atom # 450 + Hellmann-Feynman : -0.850704E-01 0.137468E+00 0.142257E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200764E-03 -0.327479E-03 -0.268443E-02 + Hartree pot. SCF incomplete : 0.233913E-07 0.382170E-06 0.418348E-05 + Pulay + GGA : 0.817276E-01 -0.133177E+00 -0.142967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.314196E-02 0.396400E-02 -0.737503E-01 + atom # 451 + Hellmann-Feynman : 0.528896E-01 0.305464E-01 -0.162761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348139E-05 0.295373E-05 -0.137030E-04 + Hartree pot. SCF incomplete : -0.478532E-06 -0.281063E-06 0.920675E-07 + Pulay + GGA : -0.526941E-01 -0.304312E-01 0.162019E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.198503E-03 0.117784E-03 -0.756256E-03 + atom # 452 + Hellmann-Feynman : 0.800983E-02 0.570641E-01 -0.240375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192364E-04 -0.207294E-05 -0.146521E-02 + Hartree pot. SCF incomplete : 0.569444E-06 -0.862183E-07 0.691037E-06 + Pulay + GGA : -0.817001E-02 -0.544096E-01 0.210479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.140378E-03 0.265234E-02 -0.313604E-01 + atom # 453 + Hellmann-Feynman : 0.261446E-01 0.157281E-01 -0.653451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156803E-05 0.493171E-05 -0.153933E-03 + Hartree pot. SCF incomplete : 0.760516E-07 0.129089E-06 0.538837E-05 + Pulay + GGA : -0.254108E-01 -0.152727E-01 0.627423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.735416E-03 0.460447E-03 -0.261765E-01 + atom # 454 + Hellmann-Feynman : 0.553858E-01 0.320353E-01 0.409696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147278E-04 0.836932E-05 0.598712E-04 + Hartree pot. SCF incomplete : -0.350399E-07 -0.220570E-07 -0.243899E-05 + Pulay + GGA : -0.553280E-01 -0.319851E-01 -0.411698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.724833E-04 0.585392E-04 -0.194411E-02 + atom # 455 + Hellmann-Feynman : 0.364714E-01 0.214467E-01 0.461873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161236E-04 -0.146529E-05 0.185074E-03 + Hartree pot. SCF incomplete : -0.293845E-06 -0.163687E-06 -0.283909E-05 + Pulay + GGA : -0.363768E-01 -0.213797E-01 -0.462957E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.110366E-03 0.653753E-04 -0.901597E-03 + atom # 456 + Hellmann-Feynman : 0.589403E-01 -0.376981E-01 -0.414805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251131E-05 -0.206072E-05 -0.117264E-03 + Hartree pot. SCF incomplete : -0.289741E-06 0.148595E-06 -0.168552E-05 + Pulay + GGA : -0.587391E-01 0.376331E-01 0.413072E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.203412E-03 -0.669213E-04 -0.185176E-02 + atom # 457 + Hellmann-Feynman : -0.283893E-02 -0.166479E-02 0.578793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181782E-04 0.103095E-04 0.363577E-03 + Hartree pot. SCF incomplete : 0.199557E-06 0.122385E-06 -0.170432E-05 + Pulay + GGA : 0.282756E-02 0.168380E-02 -0.580941E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.701138E-05 0.294467E-04 -0.178595E-02 + atom # 458 + Hellmann-Feynman : 0.220311E-01 0.176466E-01 -0.419021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.219071E-05 -0.157118E-04 -0.230243E-03 + Hartree pot. SCF incomplete : 0.586582E-06 -0.550922E-06 -0.195763E-05 + Pulay + GGA : -0.220964E-01 -0.175497E-01 0.416643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.668928E-04 0.806746E-04 -0.261024E-02 + atom # 459 + Hellmann-Feynman : 0.296765E-01 -0.159641E-01 0.201805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160717E-04 0.113436E-04 -0.160311E-03 + Hartree pot. SCF incomplete : 0.118113E-05 0.258756E-06 -0.123164E-05 + Pulay + GGA : -0.296682E-01 0.158937E-01 -0.203218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.255231E-04 -0.588528E-04 -0.157406E-02 + atom # 460 + Hellmann-Feynman : 0.109462E+00 0.632099E-01 -0.142647E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199102E-03 0.156262E-03 0.619126E-02 + Hartree pot. SCF incomplete : -0.734556E-06 -0.399229E-06 -0.165259E-05 + Pulay + GGA : -0.110180E+00 -0.635880E-01 0.143453E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.519374E-03 -0.222171E-03 0.868301E-01 + atom # 461 + Hellmann-Feynman : 0.585274E-01 -0.337686E-01 0.239505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113056E-04 -0.515239E-04 0.203738E-02 + Hartree pot. SCF incomplete : -0.137169E-06 0.266074E-06 -0.244946E-05 + Pulay + GGA : -0.585307E-01 0.337788E-01 -0.245840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.779400E-05 -0.410207E-04 -0.430055E-02 + atom # 462 + Hellmann-Feynman : 0.301718E-02 0.189499E-01 -0.189764E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809435E-03 0.373329E-03 -0.658435E-02 + Hartree pot. SCF incomplete : 0.395817E-06 0.867209E-06 -0.199919E-05 + Pulay + GGA : -0.424156E-02 -0.196725E-01 0.196080E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.414544E-03 -0.348447E-03 0.565781E-01 + atom # 463 + Hellmann-Feynman : 0.632216E-01 -0.589553E-01 0.190803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705988E-04 0.351286E-03 0.522996E-02 + Hartree pot. SCF incomplete : 0.655825E-07 -0.103004E-07 -0.171720E-05 + Pulay + GGA : -0.611869E-01 0.556838E-01 -0.191833E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.210533E-02 -0.292027E-02 -0.506749E-02 + atom # 464 + Hellmann-Feynman : 0.763622E-01 -0.142219E+00 0.142258E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147704E-03 0.276077E-03 -0.268456E-02 + Hartree pot. SCF incomplete : 0.342665E-06 -0.170707E-06 0.418406E-05 + Pulay + GGA : -0.743186E-01 0.137175E+00 -0.142969E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.189628E-02 -0.476833E-02 -0.737428E-01 + atom # 465 + Hellmann-Feynman : 0.585612E-01 0.300200E-01 -0.173808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124621E-04 -0.471985E-05 -0.276824E-04 + Hartree pot. SCF incomplete : -0.197040E-06 -0.511076E-06 -0.734018E-08 + Pulay + GGA : -0.585215E-01 -0.299347E-01 0.173026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.271160E-04 0.800804E-04 -0.810038E-03 + atom # 466 + Hellmann-Feynman : 0.533889E-01 -0.215045E-01 -0.240496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.777728E-05 0.178934E-04 -0.146513E-02 + Hartree pot. SCF incomplete : 0.210253E-06 0.536489E-06 0.688165E-06 + Pulay + GGA : -0.511344E-01 0.199783E-01 0.210596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.226243E-02 -0.150782E-02 -0.313637E-01 + atom # 467 + Hellmann-Feynman : 0.266946E-01 0.147868E-01 -0.653555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451216E-05 0.124222E-06 -0.153793E-03 + Hartree pot. SCF incomplete : 0.152367E-06 -0.445268E-08 0.538609E-05 + Pulay + GGA : -0.259051E-01 -0.144210E-01 0.627523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.794129E-03 0.365979E-03 -0.261810E-01 + atom # 468 + Hellmann-Feynman : 0.493456E-01 0.228027E-01 0.428169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924603E-05 0.201185E-05 0.114751E-03 + Hartree pot. SCF incomplete : -0.326586E-06 0.448138E-06 -0.298601E-05 + Pulay + GGA : -0.493737E-01 -0.226237E-01 -0.429588E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.376669E-04 0.181463E-03 -0.130709E-02 + atom # 469 + Hellmann-Feynman : 0.368039E-01 0.209421E-01 0.461885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665603E-05 0.155220E-04 0.185257E-03 + Hartree pot. SCF incomplete : -0.283591E-06 -0.171500E-06 -0.284184E-05 + Pulay + GGA : -0.367061E-01 -0.208834E-01 -0.462967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.104204E-03 0.741011E-04 -0.899334E-03 + atom # 470 + Hellmann-Feynman : -0.322297E-02 0.699539E-01 -0.414856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200963E-06 0.340226E-05 -0.116417E-03 + Hartree pot. SCF incomplete : -0.964455E-08 -0.333719E-06 -0.168518E-05 + Pulay + GGA : 0.325490E-02 -0.697331E-01 0.413125E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.317260E-04 0.223924E-03 -0.184955E-02 + atom # 471 + Hellmann-Feynman : -0.273839E-01 0.702744E-01 0.770271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192222E-04 0.986417E-06 0.251096E-03 + Hartree pot. SCF incomplete : 0.384708E-06 0.187341E-06 -0.411938E-05 + Pulay + GGA : 0.272913E-01 -0.703798E-01 -0.771463E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.729767E-04 -0.104247E-03 -0.945156E-03 + atom # 472 + Hellmann-Feynman : 0.263048E-01 0.103697E-01 -0.418975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134876E-04 0.490990E-05 -0.230377E-03 + Hartree pot. SCF incomplete : -0.181468E-06 0.792247E-06 -0.194918E-05 + Pulay + GGA : -0.262738E-01 -0.104402E-01 0.416600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.173361E-04 -0.648313E-04 -0.260719E-02 + atom # 473 + Hellmann-Feynman : 0.973201E-03 0.337170E-01 0.201834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188591E-04 0.619414E-05 -0.160901E-03 + Hartree pot. SCF incomplete : 0.799726E-06 0.912703E-06 -0.122654E-05 + Pulay + GGA : -0.105617E-02 -0.336258E-01 -0.203245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.633075E-04 0.982796E-04 -0.157343E-02 + atom # 474 + Hellmann-Feynman : -0.116656E-01 0.134438E+00 -0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135525E-02 0.856948E-03 0.915378E-02 + Hartree pot. SCF incomplete : 0.743795E-06 -0.297385E-05 0.506992E-06 + Pulay + GGA : 0.985343E-02 -0.135726E+00 0.142961E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.456159E-03 -0.434053E-03 0.867264E-01 + atom # 475 + Hellmann-Feynman : 0.126403E-03 0.673657E-01 0.239539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400405E-04 0.351491E-04 0.203608E-02 + Hartree pot. SCF incomplete : 0.154765E-06 -0.251044E-06 -0.244130E-05 + Pulay + GGA : -0.122894E-03 -0.673392E-01 -0.245896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.363765E-04 0.613534E-04 -0.432398E-02 + atom # 476 + Hellmann-Feynman : 0.180820E-01 -0.720537E-02 -0.189774E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710916E-03 0.535303E-03 -0.658045E-02 + Hartree pot. SCF incomplete : 0.938842E-06 -0.522348E-07 -0.197939E-05 + Pulay + GGA : -0.192645E-01 0.643070E-02 0.196090E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.470665E-03 -0.239419E-03 0.565726E-01 + atom # 477 + Hellmann-Feynman : 0.768521E-06 -0.168734E+00 0.195781E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138758E-07 0.355376E-03 0.485790E-02 + Hartree pot. SCF incomplete : 0.198744E-09 0.931690E-07 -0.218023E-05 + Pulay + GGA : -0.199887E-06 0.161423E+00 -0.196901E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.582708E-06 -0.695562E-02 -0.635172E-02 + atom # 478 + Hellmann-Feynman : 0.980469E-01 -0.122223E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221648E-03 0.651877E-03 -0.118156E-02 + Hartree pot. SCF incomplete : 0.105033E-06 -0.198290E-06 0.388657E-05 + Pulay + GGA : -0.940735E-01 0.116435E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.375186E-02 -0.513678E-02 -0.625818E-01 + atom # 479 + Hellmann-Feynman : 0.173128E-04 0.101596E-01 -0.557200E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164804E-08 -0.288848E-04 -0.383650E-04 + Hartree pot. SCF incomplete : -0.793198E-09 -0.725027E-06 -0.327013E-06 + Pulay + GGA : -0.169845E-04 -0.100973E-01 0.552650E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.329138E-06 0.327112E-04 -0.493737E-03 + atom # 480 + Hellmann-Feynman : -0.744630E-05 -0.139759E-01 -0.161568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125458E-09 -0.322860E-04 -0.148145E-02 + Hartree pot. SCF incomplete : 0.262184E-09 0.518263E-06 0.305633E-06 + Pulay + GGA : 0.699662E-05 0.133261E-01 0.134432E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.449546E-06 -0.681603E-03 -0.286175E-01 + atom # 481 + Hellmann-Feynman : 0.393515E-01 -0.393642E-01 -0.661422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187165E-05 -0.247316E-04 -0.153216E-03 + Hartree pot. SCF incomplete : -0.285592E-06 0.138766E-06 0.504858E-05 + Pulay + GGA : -0.378665E-01 0.378797E-01 0.632466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.148660E-02 -0.150908E-02 -0.291048E-01 + atom # 482 + Hellmann-Feynman : -0.299553E-05 0.951080E-01 0.515036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106441E-07 -0.863173E-05 0.123700E-03 + Hartree pot. SCF incomplete : 0.114830E-10 0.486664E-06 -0.307597E-05 + Pulay + GGA : 0.278330E-05 -0.946851E-01 -0.515164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.222866E-06 0.414749E-03 -0.674251E-05 + atom # 483 + Hellmann-Feynman : -0.935701E-05 0.357354E-01 0.506172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.586802E-08 0.152346E-04 0.196824E-03 + Hartree pot. SCF incomplete : 0.203036E-08 -0.433379E-06 -0.327321E-05 + Pulay + GGA : 0.862857E-05 -0.356636E-01 -0.506997E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.732278E-06 0.866157E-04 -0.632030E-03 + atom # 484 + Hellmann-Feynman : 0.518416E-01 0.484317E-01 -0.485897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154756E-04 0.185971E-05 -0.113298E-03 + Hartree pot. SCF incomplete : -0.137274E-06 -0.289153E-06 -0.230525E-05 + Pulay + GGA : -0.518826E-01 -0.481176E-01 0.484608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : -0.565828E-04 0.315695E-03 -0.140444E-02 + atom # 485 + Hellmann-Feynman : -0.100487E-05 -0.463367E-01 0.814777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608975E-07 0.815519E-06 0.257114E-03 + Hartree pot. SCF incomplete : 0.165755E-08 0.320442E-05 0.228928E-05 + Pulay + GGA : -0.127319E-05 0.452704E-01 -0.815318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.221550E-05 -0.106229E-02 -0.282136E-03 + atom # 486 + Hellmann-Feynman : -0.212142E-04 -0.128013E-01 -0.501256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429165E-07 -0.155116E-04 -0.221626E-03 + Hartree pot. SCF incomplete : -0.206267E-08 0.166663E-05 -0.206469E-05 + Pulay + GGA : 0.214983E-04 0.128266E-01 0.499803E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.239063E-06 0.115170E-04 -0.167703E-02 + atom # 487 + Hellmann-Feynman : 0.234306E-01 0.270144E-01 0.164753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164114E-05 -0.168404E-04 -0.181756E-03 + Hartree pot. SCF incomplete : -0.151406E-06 0.262777E-05 -0.298157E-07 + Pulay + GGA : -0.236176E-01 -0.271447E-01 -0.165199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.185518E-03 -0.144455E-03 -0.627526E-03 + atom # 488 + Hellmann-Feynman : -0.369555E-03 0.116424E+01 -0.136403E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397938E-05 0.638539E-02 0.590497E-02 + Hartree pot. SCF incomplete : -0.282687E-08 -0.212739E-05 -0.100391E-05 + Pulay + GGA : 0.431066E-03 -0.117676E+01 0.137174E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.575287E-04 -0.613338E-02 0.829668E-01 + atom # 489 + Hellmann-Feynman : 0.187866E-04 0.184547E+00 0.222048E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211862E-07 -0.265032E-03 0.175768E-02 + Hartree pot. SCF incomplete : 0.311952E-08 0.268334E-06 -0.566965E-05 + Pulay + GGA : -0.187066E-04 -0.184212E+00 -0.225413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.619586E-07 0.702877E-04 -0.161267E-02 + atom # 490 + Hellmann-Feynman : -0.999933E-01 0.238578E+00 -0.197656E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154779E-02 0.140223E-02 -0.852066E-02 + Hartree pot. SCF incomplete : 0.159995E-05 -0.543092E-05 -0.374530E-05 + Pulay + GGA : 0.976977E-01 -0.239686E+00 0.204424E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.746270E-03 0.288378E-03 0.591487E-01 + atom # 491 + Hellmann-Feynman : -0.109163E+00 -0.628527E-01 0.197023E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110469E-03 0.447919E-04 0.457870E-02 + Hartree pot. SCF incomplete : -0.255122E-07 -0.136228E-07 -0.291448E-05 + Pulay + GGA : 0.106772E+00 0.614696E-01 -0.198105E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.228065E-02 -0.133837E-02 -0.624519E-02 + atom # 492 + Hellmann-Feynman : -0.299321E-04 -0.102125E+00 0.146309E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100260E-07 0.498625E-03 0.609395E-03 + Hartree pot. SCF incomplete : -0.584916E-09 -0.299192E-06 0.355781E-05 + Pulay + GGA : 0.289840E-04 0.976610E-01 -0.146879E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.938594E-06 -0.396564E-02 -0.564061E-01 + atom # 493 + Hellmann-Feynman : -0.140079E+00 -0.809000E-01 -0.201294E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.307522E-04 -0.169409E-04 -0.706379E-04 + Hartree pot. SCF incomplete : 0.107463E-06 0.629047E-07 -0.589253E-06 + Pulay + GGA : 0.139992E+00 0.808490E-01 0.196297E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.118521E-03 -0.679128E-04 -0.570855E-03 + atom # 494 + Hellmann-Feynman : -0.119189E-01 -0.786593E-01 -0.186212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148228E-04 -0.137642E-04 -0.149503E-02 + Hartree pot. SCF incomplete : 0.540464E-06 0.323871E-06 0.497664E-06 + Pulay + GGA : 0.107351E-01 0.753612E-01 0.154764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.119807E-02 -0.331155E-02 -0.329431E-01 + atom # 495 + Hellmann-Feynman : -0.105215E-04 -0.910220E-01 -0.720240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.340966E-08 0.147026E-05 -0.158039E-03 + Hartree pot. SCF incomplete : -0.306956E-09 0.950702E-07 0.472588E-05 + Pulay + GGA : 0.939175E-05 0.875351E-01 0.686428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.112665E-05 -0.348537E-02 -0.339659E-01 + atom # 496 + Hellmann-Feynman : -0.406456E-02 -0.232333E-02 0.538672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.767310E-05 -0.371220E-05 0.116824E-03 + Hartree pot. SCF incomplete : 0.328597E-06 0.187326E-06 -0.331121E-05 + Pulay + GGA : 0.425697E-02 0.242767E-02 -0.538328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.185067E-03 0.100812E-03 0.457642E-03 + atom # 497 + Hellmann-Feynman : -0.616809E-03 -0.351077E-01 0.491965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836977E-05 0.509324E-06 0.206890E-03 + Hartree pot. SCF incomplete : 0.297694E-07 -0.301343E-06 -0.343589E-05 + Pulay + GGA : 0.621216E-03 0.351846E-01 -0.492461E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.128062E-04 0.770987E-04 -0.292988E-03 + atom # 498 + Hellmann-Feynman : -0.916820E-05 -0.417113E-01 -0.525174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513153E-08 -0.107447E-04 -0.135800E-03 + Hartree pot. SCF incomplete : 0.360966E-09 -0.281729E-06 -0.190834E-05 + Pulay + GGA : 0.804853E-05 0.418723E-01 0.524243E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.111417E-05 0.149986E-03 -0.106854E-02 + atom # 499 + Hellmann-Feynman : -0.177969E+00 -0.102808E+00 0.681159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229979E-05 0.415766E-05 0.354218E-03 + Hartree pot. SCF incomplete : 0.337084E-05 0.193822E-05 0.509096E-05 + Pulay + GGA : 0.177546E+00 0.102539E+00 -0.680722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.417664E-03 -0.263535E-03 0.796973E-03 + atom # 500 + Hellmann-Feynman : 0.191810E-01 0.591567E-01 -0.501764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.601279E-05 0.240411E-04 -0.236954E-03 + Hartree pot. SCF incomplete : -0.811630E-07 0.717357E-06 -0.255462E-05 + Pulay + GGA : -0.188749E-01 -0.588534E-01 0.501966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.299971E-03 0.328051E-03 -0.374159E-04 + atom # 501 + Hellmann-Feynman : -0.161845E-06 -0.446352E-01 0.134080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343681E-08 0.313962E-04 -0.157524E-03 + Hartree pot. SCF incomplete : -0.253032E-08 0.148981E-05 -0.149317E-06 + Pulay + GGA : -0.851099E-06 0.446038E-01 -0.132354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.101891E-05 0.145428E-05 0.156794E-02 + atom # 502 + Hellmann-Feynman : 0.463055E+01 0.267350E+01 -0.532438E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987855E-02 -0.566808E-02 0.171578E-01 + Hartree pot. SCF incomplete : -0.106011E-04 -0.613899E-05 0.226293E-04 + Pulay + GGA : -0.462137E+01 -0.266807E+01 0.537648E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.712361E-03 -0.248024E-03 0.692862E-01 + atom # 503 + Hellmann-Feynman : -0.202801E+00 -0.188668E+00 0.241291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204489E-03 -0.814066E-05 0.203073E-02 + Hartree pot. SCF incomplete : 0.450069E-06 0.764554E-06 -0.727744E-06 + Pulay + GGA : 0.201081E+00 0.186323E+00 -0.248772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.192399E-02 -0.235191E-02 -0.545096E-02 + atom # 504 + Hellmann-Feynman : 0.134785E-03 0.947950E-01 -0.249072E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.737085E-06 0.164647E-02 -0.128077E-01 + Hartree pot. SCF incomplete : 0.732899E-08 0.228808E-05 0.241827E-04 + Pulay + GGA : -0.102661E-03 -0.101749E+00 0.253733E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.313935E-04 -0.530577E-02 0.338225E-01 + atom # 505 + Hellmann-Feynman : -0.609134E-03 0.699631E-03 -0.684534E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162453E-05 0.542963E-04 0.900109E-02 + Hartree pot. SCF incomplete : 0.317241E-07 0.330512E-07 -0.851928E-04 + Pulay + GGA : 0.613141E-03 -0.689932E-03 0.697009E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.241438E-05 0.640281E-04 0.133664E+00 + atom # 506 + Hellmann-Feynman : -0.243333E-03 -0.245875E-03 0.990424E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134925E-04 0.210532E-04 -0.527914E+00 + Hartree pot. SCF incomplete : -0.163729E-06 -0.407840E-07 -0.491408E-04 + Pulay + GGA : 0.225015E-03 0.264153E-03 -0.936231E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.498877E-05 0.392910E-04 0.139659E-01 + atom # 507 + Hellmann-Feynman : -0.677442E-05 -0.614781E-04 0.136631E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489653E-05 -0.329869E-04 -0.413352E-01 + Hartree pot. SCF incomplete : 0.503036E-07 0.202839E-07 0.729678E-04 + Pulay + GGA : 0.155179E-04 0.146760E-03 -0.137322E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.136904E-04 0.523150E-04 -0.481689E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1278E-05 + | Change of sum of eigenvalues : 0.1879E-02 eV + | Change of total energy : 0.2217E-06 eV + | Change of forces : 0.3474E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.716 s 555.719 s + | Charge density & force component update : 450.995 s 451.016 s + | Density mixing : 0.065 s 0.022 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 26.332 s 26.334 s + | Hartree pot. SCF incomplete forces : 18.111 s 18.112 s + | Integration : 25.728 s 25.730 s + | Solution of K.-S. eqns. : 34.316 s 34.322 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 141704.077 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000055 + | Charge integration error : 0.0000000055 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.126539E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148415E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.126527E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148337 eV/Angstrom + | Dipole correction potential jump : -0.15870943 eV + Time summed over all CPUs for potential: real work 12436.373 s, elapsed 13262.699 s + | RMS charge density error from multipole expansion : 0.425770E-01 + | Average real-space part of the electrostatic potential : -0.24846710 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11832.256 s, elapsed 13124.477 s + | Time get_set_full_local_matrix_scalapack: 2.013079 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.895 s + Finished solving standard eigenproblem + | Time : 21.502 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97421394 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930288 eV (relative to internal zero) + | Occupation number: 1.99961200 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121907 eV (relative to internal zero) + | Occupation number: 0.67190230 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808382 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808724 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.58525169 Ha -13298273.95342774 eV + | XC energy correction : -34227.84277868 Ha -931386.99045622 eV + | XC potential correction : 44477.73559598 Ha 1210300.76499159 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50443080 Ha 25837.33015086 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017315 Ha -0.00471174 eV + | --------------------------- + | Total energy : -839808.62615305 Ha -22852355.43266745 eV + | Total energy, T -> 0 : -839808.62632620 Ha -22852355.43737919 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62649936 Ha -22852355.44209092 eV + + Derived energy quantities: + | Kinetic energy : 852310.11673913 Ha 23192538.29982830 eV + | Electrostatic energy : -1657890.90011350 Ha -45113506.74203952 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592919 eV + | Sum of eigenvalues per atom : -26229.33718625 eV + | Total energy (T->0) per atom : -45073.67936367 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937296 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.386 s + | Time get_set_full_local_matrix_scalapack: 1.840462 s + Time summed over all CPUs for getting density from density matrix: real work 18147.046 s, elapsed 19897.032 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.442 s + | Time get_set_full_local_matrix_scalapack: 1.724841 s + Evaluating density matrix + Finished density matrix calculation + | Time : 79.185 s + | Time get_set_full_local_matrix_scalapack: 2.858759 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.392836E-05 0.126134E+00 0.197025E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304495E-08 -0.146349E-03 0.457858E-02 + Hartree pot. SCF incomplete : -0.352620E-09 -0.613567E-07 -0.111946E-05 + Pulay + GGA : 0.478276E-05 -0.123376E+00 -0.198107E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.851008E-06 0.261137E-02 -0.624318E-02 + atom # 2 + Hellmann-Feynman : 0.884591E-01 0.511557E-01 0.146312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.467281E-03 -0.310659E-03 0.609865E-03 + Hartree pot. SCF incomplete : 0.134730E-06 0.768857E-07 -0.915981E-06 + Pulay + GGA : -0.846005E-01 -0.489290E-01 -0.146882E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.339147E-02 0.191607E-02 -0.563988E-01 + atom # 3 + Hellmann-Feynman : -0.159231E-04 0.161750E+00 -0.201247E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265830E-08 0.361486E-04 -0.706070E-04 + Hartree pot. SCF incomplete : -0.124756E-09 -0.221075E-06 0.162331E-05 + Pulay + GGA : 0.161765E-04 -0.161647E+00 0.196210E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.250599E-06 0.139444E-03 -0.572667E-03 + atom # 4 + Hellmann-Feynman : -0.167221E-04 -0.154893E-04 -0.168787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106331E-08 -0.258903E-07 -0.148032E-02 + Hartree pot. SCF incomplete : 0.330297E-10 -0.134936E-09 0.140579E-05 + Pulay + GGA : 0.160446E-04 -0.259746E-04 0.141968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.676350E-06 -0.414900E-04 -0.282976E-01 + atom # 5 + Hellmann-Feynman : 0.788486E-01 0.454289E-01 -0.720179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661535E-06 0.199674E-06 -0.158402E-03 + Hartree pot. SCF incomplete : -0.185353E-06 -0.109804E-06 0.527085E-05 + Pulay + GGA : -0.758476E-01 -0.437261E-01 0.686369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.300012E-02 0.170298E-02 -0.339633E-01 + atom # 6 + Hellmann-Feynman : -0.372670E-05 0.467740E-02 0.538597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189792E-07 0.921902E-05 0.116664E-03 + Hartree pot. SCF incomplete : 0.186224E-09 -0.392995E-06 -0.808702E-06 + Pulay + GGA : 0.429559E-05 -0.489593E-02 -0.538260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.550089E-06 -0.209699E-03 0.452313E-03 + atom # 7 + Hellmann-Feynman : -0.236313E-04 -0.753590E-04 0.557546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366362E-08 0.489274E-06 0.239779E-03 + Hartree pot. SCF incomplete : -0.821505E-09 -0.111137E-08 0.609647E-06 + Pulay + GGA : 0.232372E-04 0.751388E-04 -0.558051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.398552E-06 0.267895E-06 -0.264077E-03 + atom # 8 + Hellmann-Feynman : 0.362290E-01 0.208265E-01 -0.525130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100045E-04 0.589844E-05 -0.135784E-03 + Hartree pot. SCF incomplete : 0.167955E-06 0.940587E-07 0.130284E-05 + Pulay + GGA : -0.363703E-01 -0.209060E-01 0.524192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.131182E-03 -0.735191E-04 -0.107271E-02 + atom # 9 + Hellmann-Feynman : -0.127329E-04 0.205283E+00 0.681170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286302E-07 -0.152384E-05 0.353132E-03 + Hartree pot. SCF incomplete : 0.112359E-09 -0.305307E-05 0.393513E-05 + Pulay + GGA : 0.122728E-04 -0.204773E+00 -0.680742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.431285E-06 0.504946E-03 0.784737E-03 + atom # 10 + Hellmann-Feynman : -0.597170E-05 -0.366078E-04 -0.420164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323580E-08 0.146912E-06 -0.245565E-03 + Hartree pot. SCF incomplete : -0.391716E-09 -0.123731E-07 -0.102912E-05 + Pulay + GGA : 0.582301E-05 0.287829E-04 0.421297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.152320E-06 -0.769030E-05 0.886658E-03 + atom # 11 + Hellmann-Feynman : 0.387513E-01 0.223648E-01 0.134130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254863E-04 -0.152058E-04 -0.158384E-03 + Hartree pot. SCF incomplete : -0.102431E-05 -0.595711E-06 0.331366E-06 + Pulay + GGA : -0.387459E-01 -0.223531E-01 -0.132419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : -0.211748E-04 -0.415751E-05 0.155332E-02 + atom # 12 + Hellmann-Feynman : 0.307987E-03 -0.534667E+01 -0.532258E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171285E-05 0.114101E-01 0.171532E-01 + Hartree pot. SCF incomplete : 0.367157E-08 0.102509E-04 0.828074E-05 + Pulay + GGA : -0.435581E-03 0.533602E+01 0.537472E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.125877E-03 0.764259E-03 0.692991E-01 + atom # 13 + Hellmann-Feynman : -0.840758E-04 -0.298596E-03 0.575329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151783E-06 0.561939E-06 0.163531E-02 + Hartree pot. SCF incomplete : -0.888445E-09 -0.899910E-08 -0.537500E-06 + Pulay + GGA : 0.857809E-04 0.288046E-03 -0.581843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.155240E-05 -0.999673E-05 -0.487971E-02 + atom # 14 + Hellmann-Feynman : -0.821212E-01 -0.477139E-01 -0.249062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136898E-02 -0.779487E-03 -0.127762E-01 + Hartree pot. SCF incomplete : -0.251683E-05 -0.147835E-05 0.214112E-04 + Pulay + GGA : 0.881303E-01 0.511461E-01 0.253721E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.463760E-02 0.265125E-02 0.338412E-01 + atom # 15 + Hellmann-Feynman : -0.104890E+00 0.111804E+00 0.198015E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189710E-03 -0.236969E-03 0.487994E-02 + Hartree pot. SCF incomplete : 0.788487E-07 0.216858E-06 -0.159209E-05 + Pulay + GGA : 0.100605E+00 -0.106773E+00 -0.198923E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.409449E-02 0.479465E-02 -0.420617E-02 + atom # 16 + Hellmann-Feynman : -0.942024E-05 0.125732E+00 0.144092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379211E-07 -0.732809E-03 -0.966600E-03 + Hartree pot. SCF incomplete : 0.193962E-09 0.208301E-06 -0.137779E-05 + Pulay + GGA : 0.878710E-05 -0.119449E+00 -0.144695E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.595029E-06 0.554949E-02 -0.612262E-01 + atom # 17 + Hellmann-Feynman : -0.707881E-01 -0.250275E-01 -0.771198E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150312E-04 0.219091E-04 -0.315833E-04 + Hartree pot. SCF incomplete : -0.299410E-07 0.677170E-07 0.218381E-05 + Pulay + GGA : 0.707380E-01 0.249172E-01 0.766390E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.350820E-04 -0.883695E-04 -0.510151E-03 + atom # 18 + Hellmann-Feynman : -0.621326E-01 0.495717E-01 -0.186299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456887E-05 0.196593E-04 -0.149519E-02 + Hartree pot. SCF incomplete : 0.676252E-07 -0.567756E-06 0.190466E-05 + Pulay + GGA : 0.599035E-01 -0.469638E-01 0.154846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.223353E-02 0.262699E-02 -0.329462E-01 + atom # 19 + Hellmann-Feynman : -0.879883E-05 0.372805E-02 -0.661020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315053E-08 0.193365E-04 -0.149655E-03 + Hartree pot. SCF incomplete : 0.419516E-10 -0.196591E-06 0.605532E-05 + Pulay + GGA : 0.836965E-05 -0.256801E-02 0.629043E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.432287E-06 0.117918E-02 -0.321209E-01 + atom # 20 + Hellmann-Feynman : -0.623785E-01 -0.699314E-01 0.495956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450374E-05 -0.231089E-05 0.111014E-03 + Hartree pot. SCF incomplete : 0.136463E-06 0.380983E-06 -0.480857E-06 + Pulay + GGA : 0.624082E-01 0.694420E-01 -0.496198E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : 0.343216E-04 -0.491275E-03 -0.131836E-03 + atom # 21 + Hellmann-Feynman : -0.301352E-01 0.180394E-01 0.491979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.459555E-05 -0.695522E-05 0.206424E-03 + Hartree pot. SCF incomplete : -0.676881E-07 0.207431E-06 0.819295E-06 + Pulay + GGA : 0.301990E-01 -0.180752E-01 -0.492482E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.591449E-04 -0.425514E-04 -0.296077E-03 + atom # 22 + Hellmann-Feynman : 0.215442E-06 -0.463960E-01 -0.503715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141797E-08 -0.109084E-04 -0.129416E-03 + Hartree pot. SCF incomplete : 0.478907E-09 0.585469E-06 0.135217E-05 + Pulay + GGA : -0.606653E-06 0.461904E-01 0.502784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.392150E-06 -0.215935E-03 -0.105925E-02 + atom # 23 + Hellmann-Feynman : 0.961414E-01 0.203744E-01 0.795127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191735E-05 -0.144725E-04 0.335353E-03 + Hartree pot. SCF incomplete : 0.132221E-05 -0.207027E-05 0.386557E-06 + Pulay + GGA : -0.964188E-01 -0.195930E-01 -0.796834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.278046E-03 0.764842E-03 -0.137147E-02 + atom # 24 + Hellmann-Feynman : 0.415860E-01 -0.462175E-01 -0.501735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229730E-04 -0.672481E-05 -0.237418E-03 + Hartree pot. SCF incomplete : 0.652341E-06 -0.328878E-06 -0.816489E-06 + Pulay + GGA : -0.414620E-01 0.458124E-01 0.501927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.147581E-03 -0.412134E-03 -0.465017E-04 + atom # 25 + Hellmann-Feynman : 0.119472E-04 -0.688349E-01 0.792715E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332821E-08 -0.191856E-04 -0.173197E-03 + Hartree pot. SCF incomplete : 0.326423E-09 -0.726843E-06 0.119375E-05 + Pulay + GGA : -0.123112E-04 0.681562E-01 -0.787077E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.360346E-06 -0.698626E-03 0.391735E-03 + atom # 26 + Hellmann-Feynman : 0.214097E+00 -0.395414E+00 -0.145545E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203330E-02 -0.642530E-03 0.470439E-02 + Hartree pot. SCF incomplete : -0.610651E-06 -0.223729E-05 0.204883E-05 + Pulay + GGA : -0.219390E+00 0.405328E+00 0.146301E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.326006E-02 0.926932E-02 0.803158E-01 + atom # 27 + Hellmann-Feynman : -0.621825E-01 0.269526E+00 0.241305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.927511E-04 0.185072E-03 0.203623E-02 + Hartree pot. SCF incomplete : 0.227040E-06 -0.110862E-05 -0.118249E-05 + Pulay + GGA : 0.610015E-01 -0.266830E+00 -0.248738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.108801E-02 0.287914E-02 -0.539860E-02 + atom # 28 + Hellmann-Feynman : 0.521254E-04 -0.909333E+00 -0.120827E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149785E-05 -0.976726E-04 -0.482368E-02 + Hartree pot. SCF incomplete : 0.154973E-08 -0.696254E-08 0.720068E-05 + Pulay + GGA : -0.296002E-04 0.915649E+00 0.125973E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.240246E-04 0.621830E-02 0.466486E-01 + atom # 29 + Hellmann-Feynman : 0.459143E-02 0.190252E-01 0.192294E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215402E-03 -0.479809E-04 0.532013E-02 + Hartree pot. SCF incomplete : -0.351602E-06 -0.110398E-06 -0.583635E-06 + Pulay + GGA : -0.490796E-02 -0.188737E-01 -0.193141E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.101481E-03 0.103462E-03 -0.314734E-02 + atom # 30 + Hellmann-Feynman : -0.234480E-01 0.138824E+00 0.143775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470469E-04 -0.750926E-03 -0.196015E-02 + Hartree pot. SCF incomplete : 0.188681E-06 -0.210225E-06 -0.116340E-05 + Pulay + GGA : 0.216976E-01 -0.133582E+00 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.170312E-02 0.449063E-02 -0.672948E-01 + atom # 31 + Hellmann-Feynman : 0.637942E-01 -0.202443E-01 -0.120606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106300E-04 0.802787E-05 -0.115103E-04 + Hartree pot. SCF incomplete : -0.159928E-06 -0.143392E-07 0.201586E-05 + Pulay + GGA : -0.636974E-01 0.201539E-01 0.120207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.107213E-03 -0.823834E-04 -0.408224E-03 + atom # 32 + Hellmann-Feynman : -0.295939E-01 0.487141E-01 -0.208320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284105E-04 0.136996E-04 -0.147874E-02 + Hartree pot. SCF incomplete : -0.107842E-06 -0.250184E-06 0.191767E-05 + Pulay + GGA : 0.280750E-01 -0.475769E-01 0.178433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.154745E-02 0.115066E-02 -0.313646E-01 + atom # 33 + Hellmann-Feynman : -0.683888E-02 0.730669E-01 -0.685908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.956451E-07 -0.186741E-05 -0.134908E-03 + Hartree pot. SCF incomplete : 0.138155E-06 -0.131101E-06 0.628873E-05 + Pulay + GGA : 0.791627E-02 -0.713589E-01 0.655206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.107744E-02 0.170593E-02 -0.308299E-01 + atom # 34 + Hellmann-Feynman : 0.329561E-01 0.144666E-01 0.532564E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.446502E-05 0.187287E-04 0.863419E-04 + Hartree pot. SCF incomplete : 0.318454E-06 0.316107E-06 -0.263269E-06 + Pulay + GGA : -0.328236E-01 -0.145788E-01 -0.533513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : 0.128327E-03 -0.931191E-04 -0.863170E-03 + atom # 35 + Hellmann-Feynman : 0.120061E-01 -0.822561E-02 0.445303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239540E-05 -0.165243E-04 0.174163E-03 + Hartree pot. SCF incomplete : -0.106788E-06 0.221305E-06 0.105398E-05 + Pulay + GGA : -0.120006E-01 0.802866E-02 -0.446091E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.301041E-05 -0.213255E-03 -0.613562E-03 + atom # 36 + Hellmann-Feynman : -0.509335E-01 0.362299E-01 -0.454870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224240E-05 -0.491911E-05 -0.112035E-03 + Hartree pot. SCF incomplete : 0.787855E-07 0.254011E-06 0.998141E-06 + Pulay + GGA : 0.509517E-01 -0.364563E-01 0.453590E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : 0.160723E-04 -0.231060E-03 -0.139125E-02 + atom # 37 + Hellmann-Feynman : 0.700863E-01 -0.108396E+00 0.607991E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180447E-05 -0.913143E-05 0.271450E-03 + Hartree pot. SCF incomplete : 0.116972E-05 0.813583E-06 -0.361949E-05 + Pulay + GGA : -0.698943E-01 0.107993E+00 -0.609372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.195012E-03 -0.411337E-03 -0.111325E-02 + atom # 38 + Hellmann-Feynman : -0.111804E-01 0.564313E-01 -0.484816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412349E-06 -0.839506E-05 -0.223884E-03 + Hartree pot. SCF incomplete : 0.818145E-06 0.310124E-07 -0.631452E-07 + Pulay + GGA : 0.110329E-01 -0.566942E-01 0.483448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.147032E-03 -0.271273E-03 -0.159133E-02 + atom # 39 + Hellmann-Feynman : -0.101250E+00 0.480290E-01 0.133044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.253697E-04 0.713979E-05 -0.141738E-03 + Hartree pot. SCF incomplete : 0.843313E-06 -0.429151E-06 0.144728E-05 + Pulay + GGA : 0.101072E+00 -0.483684E-01 -0.134271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.202372E-03 -0.332665E-03 -0.136691E-02 + atom # 40 + Hellmann-Feynman : 0.215775E-01 -0.115213E+00 -0.142003E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107746E-03 0.630981E-04 0.644055E-02 + Hartree pot. SCF incomplete : -0.231315E-06 0.124666E-05 -0.455486E-05 + Pulay + GGA : -0.223359E-01 0.115139E+00 0.142809E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.866422E-03 -0.966835E-05 0.870262E-01 + atom # 41 + Hellmann-Feynman : 0.980568E-01 -0.181323E+00 0.274678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194720E-04 -0.114052E-04 0.186046E-02 + Hartree pot. SCF incomplete : 0.140354E-05 -0.107283E-05 -0.336166E-05 + Pulay + GGA : -0.984004E-01 0.180925E+00 -0.278682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.361680E-03 -0.410900E-03 -0.214699E-02 + atom # 42 + Hellmann-Feynman : 0.271906E-01 -0.919667E-01 -0.211276E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.955886E-03 0.989199E-03 -0.695931E-02 + Hartree pot. SCF incomplete : 0.104132E-06 0.726379E-07 -0.128108E-05 + Pulay + GGA : -0.285012E-01 0.924041E-01 0.217608E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.354643E-03 0.142667E-02 0.563538E-01 + atom # 43 + Hellmann-Feynman : 0.186190E-01 -0.528961E-02 0.192305E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824394E-04 0.182130E-03 0.531998E-02 + Hartree pot. SCF incomplete : -0.271119E-06 -0.249858E-06 -0.581158E-06 + Pulay + GGA : -0.186426E-01 0.493622E-02 -0.193151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.585653E-04 -0.171508E-03 -0.314004E-02 + atom # 44 + Hellmann-Feynman : 0.509796E-01 0.295417E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203574E-03 -0.158297E-03 -0.298323E-02 + Hartree pot. SCF incomplete : -0.149104E-06 -0.872317E-07 -0.768477E-06 + Pulay + GGA : -0.492802E-01 -0.285615E-01 -0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.149575E-02 0.821910E-03 -0.703742E-01 + atom # 45 + Hellmann-Feynman : 0.143603E-01 0.653894E-01 -0.120548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116945E-04 0.661296E-05 -0.114832E-04 + Hartree pot. SCF incomplete : -0.902214E-07 -0.133103E-06 0.201593E-05 + Pulay + GGA : -0.143924E-01 -0.652601E-01 0.120149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.204654E-04 0.135797E-03 -0.408115E-03 + atom # 46 + Hellmann-Feynman : -0.324177E-01 -0.187206E-01 -0.191624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393170E-06 -0.192697E-06 -0.146064E-02 + Hartree pot. SCF incomplete : -0.136935E-06 -0.785769E-07 0.148528E-05 + Pulay + GGA : 0.300985E-01 0.173383E-01 0.164329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.231975E-02 -0.138255E-02 -0.287542E-01 + atom # 47 + Hellmann-Feynman : 0.141264E-01 0.814062E-02 -0.776437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412931E-05 -0.170948E-05 -0.114606E-03 + Hartree pot. SCF incomplete : -0.265000E-06 -0.154234E-06 0.612793E-05 + Pulay + GGA : -0.130140E-01 -0.752694E-02 0.744355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.110797E-02 0.611818E-03 -0.321904E-01 + atom # 48 + Hellmann-Feynman : 0.289436E-01 0.213516E-01 0.532565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137893E-04 -0.127992E-04 0.865309E-04 + Hartree pot. SCF incomplete : 0.433920E-06 0.111076E-06 -0.264357E-06 + Pulay + GGA : -0.289903E-01 -0.211600E-01 -0.533508E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.324005E-04 0.178890E-03 -0.856525E-03 + atom # 49 + Hellmann-Feynman : -0.252472E-01 -0.145398E-01 0.453983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.696528E-05 -0.327951E-05 0.202846E-03 + Hartree pot. SCF incomplete : -0.114341E-06 -0.666456E-07 0.100614E-05 + Pulay + GGA : 0.251474E-01 0.144882E-01 -0.454697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.106882E-03 -0.550278E-04 -0.510113E-03 + atom # 50 + Hellmann-Feynman : 0.100488E+00 0.580565E-01 -0.465383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100947E-04 -0.549878E-05 -0.108420E-03 + Hartree pot. SCF incomplete : -0.557920E-07 -0.346246E-07 0.133249E-05 + Pulay + GGA : -0.100358E+00 -0.579744E-01 0.463936E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.119321E-03 0.765331E-04 -0.155386E-02 + atom # 51 + Hellmann-Feynman : -0.588782E-01 0.114833E+00 0.608110E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711760E-05 0.542817E-05 0.270710E-03 + Hartree pot. SCF incomplete : 0.127751E-05 0.606713E-06 -0.362489E-05 + Pulay + GGA : 0.585939E-01 -0.114430E+00 -0.609496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.290059E-03 0.408993E-03 -0.111961E-02 + atom # 52 + Hellmann-Feynman : 0.416475E-01 0.241477E-01 -0.460616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171450E-04 0.902608E-05 -0.277722E-03 + Hartree pot. SCF incomplete : 0.864478E-06 0.501984E-06 -0.827463E-06 + Pulay + GGA : -0.417028E-01 -0.241554E-01 0.458774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.372213E-04 0.189270E-05 -0.212122E-02 + atom # 53 + Hellmann-Feynman : 0.328269E-01 0.190056E-01 0.164656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.742273E-05 -0.568786E-05 -0.141347E-03 + Hartree pot. SCF incomplete : 0.148264E-05 0.862799E-06 -0.612750E-06 + Pulay + GGA : -0.327323E-01 -0.189224E-01 -0.165314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.887001E-04 0.783951E-04 -0.800068E-03 + atom # 54 + Hellmann-Feynman : -0.889192E-01 0.761120E-01 -0.142001E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304342E-04 -0.666420E-04 0.642666E-02 + Hartree pot. SCF incomplete : 0.950461E-06 -0.813834E-06 -0.456495E-05 + Pulay + GGA : 0.884430E-01 -0.767111E-01 0.142807E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.505697E-03 -0.666531E-03 0.870351E-01 + atom # 55 + Hellmann-Feynman : 0.249169E-01 0.142535E-01 0.189626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.383393E-04 -0.223681E-04 0.200365E-02 + Hartree pot. SCF incomplete : 0.138943E-05 0.804633E-06 -0.393448E-05 + Pulay + GGA : -0.249180E-01 -0.142389E-01 -0.196002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.380447E-04 -0.698271E-05 -0.437607E-02 + atom # 56 + Hellmann-Feynman : -0.395259E-01 -0.230285E-01 -0.175965E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.526552E-03 0.314972E-03 -0.659852E-02 + Hartree pot. SCF incomplete : 0.506737E-06 0.295303E-06 0.183251E-07 + Pulay + GGA : 0.386597E-01 0.224839E-01 0.182247E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.339073E-03 -0.229312E-03 0.562211E-01 + atom # 57 + Hellmann-Feynman : 0.441806E-01 -0.146510E+00 0.198016E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940531E-04 0.254204E-03 0.488005E-02 + Hartree pot. SCF incomplete : 0.225687E-06 -0.393767E-07 -0.159304E-05 + Pulay + GGA : -0.419647E-01 0.140281E+00 -0.198925E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.212205E-02 -0.597527E-02 -0.420691E-02 + atom # 58 + Hellmann-Feynman : 0.108527E+00 -0.894386E-01 0.143775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.591501E-03 0.354669E-03 -0.196015E-02 + Hartree pot. SCF incomplete : -0.862646E-07 0.271201E-06 -0.116077E-05 + Pulay + GGA : -0.104862E+00 0.853014E-01 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.307328E-02 -0.378230E-02 -0.672973E-01 + atom # 59 + Hellmann-Feynman : -0.571586E-01 -0.488249E-01 -0.770971E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259791E-04 0.343370E-05 -0.315236E-04 + Hartree pot. SCF incomplete : 0.431908E-07 -0.608635E-07 0.217968E-05 + Pulay + GGA : 0.570338E-01 0.488362E-01 0.766189E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.986874E-04 0.146433E-04 -0.507522E-03 + atom # 60 + Hellmann-Feynman : 0.272336E-01 -0.499178E-01 -0.208405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225365E-05 -0.314272E-04 -0.147859E-02 + Hartree pot. SCF incomplete : -0.271978E-06 0.340574E-07 0.191622E-05 + Pulay + GGA : -0.269769E-01 0.479750E-01 0.178516E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.254142E-03 -0.197420E-02 -0.313662E-01 + atom # 61 + Hellmann-Feynman : 0.598616E-01 -0.424289E-01 -0.685998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223208E-05 0.196990E-05 -0.134748E-03 + Hartree pot. SCF incomplete : -0.413809E-07 0.183400E-06 0.628686E-05 + Pulay + GGA : -0.578172E-01 0.424671E-01 0.655292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.204207E-02 0.403021E-04 -0.308345E-01 + atom # 62 + Hellmann-Feynman : -0.918534E-01 -0.190438E-01 0.495963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467226E-06 0.574778E-05 0.111513E-03 + Hartree pot. SCF incomplete : 0.392961E-06 -0.763143E-07 -0.481950E-06 + Pulay + GGA : 0.914264E-01 0.193289E-01 -0.496193E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.426060E-03 0.290818E-03 -0.119656E-03 + atom # 63 + Hellmann-Feynman : -0.119559E-02 0.145927E-01 0.445311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156057E-04 0.729015E-05 0.174511E-03 + Hartree pot. SCF incomplete : 0.141661E-06 -0.201798E-06 0.105239E-05 + Pulay + GGA : 0.101831E-02 -0.144830E-01 -0.446096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.192750E-03 0.116732E-03 -0.609379E-03 + atom # 64 + Hellmann-Feynman : 0.592487E-02 -0.622147E-01 -0.454904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.509699E-05 0.625396E-06 -0.111811E-03 + Hartree pot. SCF incomplete : 0.263499E-06 -0.674738E-07 0.997586E-06 + Pulay + GGA : -0.612546E-02 0.623530E-01 0.453626E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.205424E-03 0.138850E-03 -0.138839E-02 + atom # 65 + Hellmann-Feynman : 0.657388E-01 0.729996E-01 0.795151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165839E-04 0.848088E-05 0.332520E-03 + Hartree pot. SCF incomplete : -0.113914E-05 0.218577E-05 0.408504E-06 + Pulay + GGA : -0.652419E-01 -0.736157E-01 -0.796853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.479206E-03 -0.605401E-03 -0.136874E-02 + atom # 66 + Hellmann-Feynman : 0.432209E-01 -0.378618E-01 -0.484850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681802E-05 0.367778E-05 -0.223849E-03 + Hartree pot. SCF incomplete : 0.433308E-06 0.692587E-06 -0.504938E-07 + Pulay + GGA : -0.435516E-01 0.378956E-01 0.483498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.337163E-03 0.381280E-04 -0.157600E-02 + atom # 67 + Hellmann-Feynman : -0.898234E-02 -0.111757E+00 0.133090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707985E-05 -0.256371E-04 -0.143305E-03 + Hartree pot. SCF incomplete : 0.367213E-07 0.942068E-06 0.144968E-05 + Pulay + GGA : 0.856114E-02 0.111790E+00 -0.134314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : -0.428245E-03 0.831598E-05 -0.136562E-02 + atom # 68 + Hellmann-Feynman : -0.235516E+00 0.382698E+00 -0.145539E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468336E-03 0.214435E-02 0.468596E-02 + Hartree pot. SCF incomplete : -0.223358E-05 0.600328E-06 0.204082E-05 + Pulay + GGA : 0.241377E+00 -0.392151E+00 0.146296E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.632693E-02 -0.730834E-02 0.803657E-01 + atom # 69 + Hellmann-Feynman : -0.108047E+00 0.175556E+00 0.274942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185236E-04 -0.136341E-04 0.185907E-02 + Hartree pot. SCF incomplete : -0.230223E-06 0.175826E-05 -0.337629E-05 + Pulay + GGA : 0.107509E+00 -0.175608E+00 -0.278983E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.556088E-03 -0.639780E-04 -0.218559E-02 + atom # 70 + Hellmann-Feynman : -0.659757E-01 0.692365E-01 -0.211275E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131726E-02 0.359822E-03 -0.697218E-02 + Hartree pot. SCF incomplete : 0.930513E-07 0.816773E-07 -0.128077E-05 + Pulay + GGA : 0.657431E-01 -0.706553E-01 0.217607E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.108475E-02 -0.105893E-02 0.563480E-01 + atom # 71 + Hellmann-Feynman : 0.109154E+00 -0.628524E-01 0.197023E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110476E-03 0.447924E-04 0.457871E-02 + Hartree pot. SCF incomplete : -0.528549E-07 0.310728E-07 -0.112062E-05 + Pulay + GGA : -0.106762E+00 0.614698E-01 -0.198106E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.228176E-02 -0.133775E-02 -0.624611E-02 + atom # 72 + Hellmann-Feynman : 0.108828E+00 -0.627540E-01 0.144092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.599819E-03 0.305387E-03 -0.966763E-03 + Hartree pot. SCF incomplete : 0.181953E-06 -0.104560E-06 -0.137946E-05 + Pulay + GGA : -0.103391E+00 0.596089E-01 -0.144694E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.483653E-02 -0.283981E-02 -0.612285E-01 + atom # 73 + Hellmann-Feynman : 0.140086E+00 -0.809223E-01 -0.201338E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307587E-04 -0.169435E-04 -0.706582E-04 + Hartree pot. SCF incomplete : -0.193556E-06 0.111117E-06 0.162277E-05 + Pulay + GGA : -0.139999E+00 0.808716E-01 0.196326E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.118009E-03 -0.675671E-04 -0.570275E-03 + atom # 74 + Hellmann-Feynman : 0.119076E-01 -0.786670E-01 -0.186223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148163E-04 -0.137670E-04 -0.149502E-02 + Hartree pot. SCF incomplete : -0.456900E-06 0.339893E-06 0.190689E-05 + Pulay + GGA : -0.107244E-01 0.753684E-01 0.154772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.119756E-02 -0.331203E-02 -0.329439E-01 + atom # 75 + Hellmann-Feynman : 0.317917E-02 -0.190366E-02 -0.661007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160747E-04 -0.866443E-05 -0.149300E-03 + Hartree pot. SCF incomplete : -0.167229E-06 0.951057E-07 0.605583E-05 + Pulay + GGA : -0.214936E-02 0.128352E-02 0.629030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.104572E-02 -0.628706E-03 -0.321205E-01 + atom # 76 + Hellmann-Feynman : 0.408189E-02 -0.233668E-02 0.538664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766635E-05 -0.371790E-05 0.116833E-03 + Hartree pot. SCF incomplete : -0.342928E-06 0.197014E-06 -0.807102E-06 + Pulay + GGA : -0.427576E-02 0.244127E-02 -0.538324E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.186541E-03 0.101071E-03 0.456492E-03 + atom # 77 + Hellmann-Feynman : 0.611365E-03 -0.351112E-01 0.491952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.838338E-05 0.511404E-06 0.206898E-03 + Hartree pot. SCF incomplete : 0.146654E-06 -0.163666E-06 0.820886E-06 + Pulay + GGA : -0.616110E-03 0.351882E-01 -0.492454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.129814E-04 0.774074E-04 -0.294353E-03 + atom # 78 + Hellmann-Feynman : -0.402484E-01 0.232888E-01 -0.503759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.911566E-05 0.565815E-05 -0.129071E-03 + Hartree pot. SCF incomplete : 0.507547E-06 -0.293968E-06 0.135365E-05 + Pulay + GGA : 0.400625E-01 -0.231813E-01 0.502831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.194491E-03 0.112879E-03 -0.105626E-02 + atom # 79 + Hellmann-Feynman : 0.177944E+00 -0.102812E+00 0.681157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225799E-05 0.412766E-05 0.354203E-03 + Hartree pot. SCF incomplete : -0.264021E-05 0.152136E-05 0.394700E-05 + Pulay + GGA : -0.177523E+00 0.102545E+00 -0.680718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.416059E-03 -0.261348E-03 0.797163E-03 + atom # 80 + Hellmann-Feynman : -0.192128E-01 0.591623E-01 -0.501773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.600436E-05 0.240934E-04 -0.236939E-03 + Hartree pot. SCF incomplete : 0.361084E-07 0.720587E-06 -0.812824E-06 + Pulay + GGA : 0.189050E-01 -0.588597E-01 0.501972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.301720E-03 0.327405E-03 -0.393922E-04 + atom # 81 + Hellmann-Feynman : -0.596780E-01 0.345043E-01 0.792248E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168127E-04 0.100205E-04 -0.172509E-03 + Hartree pot. SCF incomplete : -0.645370E-06 0.364523E-06 0.119896E-05 + Pulay + GGA : 0.590603E-01 -0.341670E-01 -0.786572E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : -0.635200E-03 0.347632E-03 0.396217E-03 + atom # 82 + Hellmann-Feynman : -0.463079E+01 0.267400E+01 -0.532358E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987595E-02 -0.566460E-02 0.171536E-01 + Hartree pot. SCF incomplete : 0.881239E-05 -0.510140E-05 0.830789E-05 + Pulay + GGA : 0.462160E+01 -0.266871E+01 0.537578E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.697624E-03 -0.384705E-03 0.693705E-01 + atom # 83 + Hellmann-Feynman : 0.202781E+00 -0.188723E+00 0.241302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204468E-03 -0.813932E-05 0.203084E-02 + Hartree pot. SCF incomplete : -0.864641E-06 0.758318E-06 -0.115038E-05 + Pulay + GGA : -0.201061E+00 0.186381E+00 -0.248781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.192372E-02 -0.234917E-02 -0.544968E-02 + atom # 84 + Hellmann-Feynman : -0.787236E+00 0.454279E+00 -0.120804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.865146E-04 0.725515E-04 -0.482101E-02 + Hartree pot. SCF incomplete : -0.231794E-07 -0.494929E-08 0.719477E-05 + Pulay + GGA : 0.792736E+00 -0.457447E+00 0.125951E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.541376E-02 -0.309583E-02 0.466620E-01 + atom # 85 + Hellmann-Feynman : 0.146271E+00 0.845551E-01 0.195767E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.324539E-03 -0.206128E-03 0.485806E-02 + Hartree pot. SCF incomplete : -0.289369E-07 -0.159082E-07 -0.734236E-06 + Pulay + GGA : -0.139942E+00 -0.809031E-01 -0.196888E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.600489E-02 0.344583E-02 -0.635557E-02 + atom # 86 + Hellmann-Feynman : 0.154995E+00 -0.237529E-01 0.144572E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711106E-03 -0.195622E-03 -0.118152E-02 + Hartree pot. SCF incomplete : -0.109557E-06 -0.281447E-06 -0.910491E-06 + Pulay + GGA : -0.148001E+00 0.231988E-01 -0.145186E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.628213E-02 -0.750001E-03 -0.625745E-01 + atom # 87 + Hellmann-Feynman : -0.869259E-02 -0.499495E-02 -0.556291E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259817E-04 0.154905E-04 -0.383609E-04 + Hartree pot. SCF incomplete : 0.177852E-06 0.104520E-06 0.218949E-05 + Pulay + GGA : 0.863752E-02 0.496551E-02 0.551672E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.289132E-04 -0.138378E-04 -0.498076E-03 + atom # 88 + Hellmann-Feynman : 0.739672E-01 0.289641E-01 -0.186312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193726E-04 -0.591799E-05 -0.149526E-02 + Hartree pot. SCF incomplete : -0.525657E-06 0.224450E-06 0.190427E-05 + Pulay + GGA : -0.705599E-01 -0.284018E-01 0.154858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.342609E-02 0.556585E-03 -0.329476E-01 + atom # 89 + Hellmann-Feynman : 0.537943E-01 -0.144215E-01 -0.661375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232342E-04 0.117416E-04 -0.153760E-03 + Hartree pot. SCF incomplete : -0.368982E-06 0.130970E-06 0.577445E-05 + Pulay + GGA : -0.517903E-01 0.138343E-01 0.632421E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.202685E-02 -0.575300E-03 -0.291018E-01 + atom # 90 + Hellmann-Feynman : -0.823008E-01 -0.475585E-01 0.514999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.850997E-05 0.490394E-05 0.122969E-03 + Hartree pot. SCF incomplete : -0.287543E-06 -0.164515E-06 -0.542114E-06 + Pulay + GGA : 0.819374E-01 0.473533E-01 -0.515145E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.355158E-03 -0.200472E-03 -0.237448E-04 + atom # 91 + Hellmann-Feynman : 0.306791E-01 0.170206E-01 0.491974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.370488E-05 0.792080E-05 0.206571E-03 + Hartree pot. SCF incomplete : 0.213047E-06 -0.465930E-07 0.821772E-06 + Pulay + GGA : -0.307471E-01 -0.170539E-01 -0.492478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.714930E-04 -0.254617E-04 -0.296730E-03 + atom # 92 + Hellmann-Feynman : -0.159762E-01 -0.689652E-01 -0.486001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.847995E-05 0.129940E-04 -0.114211E-03 + Hartree pot. SCF incomplete : 0.148921E-06 0.156913E-06 0.972360E-06 + Pulay + GGA : 0.156879E-01 0.688462E-01 0.484701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.296682E-03 -0.105860E-03 -0.141284E-02 + atom # 93 + Hellmann-Feynman : 0.402133E-01 0.231062E-01 0.814852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257842E-05 0.139982E-05 0.256507E-03 + Hartree pot. SCF incomplete : -0.195559E-05 -0.112942E-05 0.141229E-05 + Pulay + GGA : -0.392821E-01 -0.225631E-01 -0.815384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.931808E-03 0.543346E-03 -0.273802E-03 + atom # 94 + Hellmann-Feynman : -0.608643E-01 -0.129557E-01 -0.501742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168696E-04 -0.171423E-04 -0.237463E-03 + Hartree pot. SCF incomplete : -0.616117E-06 -0.405104E-06 -0.820321E-06 + Pulay + GGA : 0.604379E-01 0.130576E-01 0.501931E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.443879E-03 0.844094E-04 -0.498545E-04 + atom # 95 + Hellmann-Feynman : -0.115472E-01 -0.336639E-01 0.164755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164888E-04 0.602396E-05 -0.183436E-03 + Hartree pot. SCF incomplete : -0.135448E-05 -0.679965E-06 0.432250E-06 + Pulay + GGA : 0.115811E-01 0.338999E-01 -0.165208E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.490174E-04 0.241282E-03 -0.635675E-03 + atom # 96 + Hellmann-Feynman : -0.100842E+01 -0.581396E+00 -0.136423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.543037E-02 -0.308978E-02 0.587756E-02 + Hartree pot. SCF incomplete : -0.144017E-05 -0.810605E-06 -0.109134E-05 + Pulay + GGA : 0.101926E+01 0.587582E+00 0.137193E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.540971E-02 0.309521E-02 0.828469E-01 + atom # 97 + Hellmann-Feynman : 0.264674E+00 -0.812835E-01 0.241386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111794E-03 -0.171504E-03 0.202704E-02 + Hartree pot. SCF incomplete : -0.108157E-05 0.355563E-06 -0.118570E-05 + Pulay + GGA : -0.261765E+00 0.809582E-01 -0.248817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.302026E-02 -0.496439E-03 -0.540541E-02 + atom # 98 + Hellmann-Feynman : -0.256660E+00 -0.330625E-01 -0.197664E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436013E-03 -0.199738E-02 -0.848230E-02 + Hartree pot. SCF incomplete : 0.567861E-05 0.133965E-05 -0.427447E-05 + Pulay + GGA : 0.256515E+00 0.355971E-01 0.204426E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.574894E-03 0.538589E-03 0.591399E-01 + atom # 99 + Hellmann-Feynman : 0.104879E+00 0.111818E+00 0.198013E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189781E-03 -0.236977E-03 0.487991E-02 + Hartree pot. SCF incomplete : -0.784456E-07 0.217255E-06 -0.159225E-05 + Pulay + GGA : -0.100595E+00 -0.106787E+00 -0.198921E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.409434E-02 0.479456E-02 -0.420606E-02 + atom # 100 + Hellmann-Feynman : 0.568898E-01 0.146216E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489442E-03 -0.578842E-03 -0.118156E-02 + Hartree pot. SCF incomplete : -0.297185E-06 0.443264E-07 -0.913232E-06 + Pulay + GGA : -0.538712E-01 -0.139881E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.252880E-02 0.575658E-02 -0.625813E-01 + atom # 101 + Hellmann-Feynman : 0.707897E-01 -0.250196E-01 -0.771104E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150186E-04 0.219214E-04 -0.315995E-04 + Hartree pot. SCF incomplete : 0.314196E-07 0.671164E-07 0.218297E-05 + Pulay + GGA : -0.707394E-01 0.249086E-01 0.766305E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.353230E-04 -0.889735E-04 -0.509258E-03 + atom # 102 + Hellmann-Feynman : 0.620818E-01 0.495592E-01 -0.186285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456788E-05 0.196593E-04 -0.149520E-02 + Hartree pot. SCF incomplete : -0.680398E-07 -0.568119E-06 0.190461E-05 + Pulay + GGA : -0.598545E-01 -0.469520E-01 0.154833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.223188E-02 0.262630E-02 -0.329457E-01 + atom # 103 + Hellmann-Feynman : 0.144480E-01 0.537595E-01 -0.661387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213645E-04 0.150550E-04 -0.153801E-03 + Hartree pot. SCF incomplete : -0.690048E-07 -0.389164E-06 0.577440E-05 + Pulay + GGA : -0.139302E-01 -0.517732E-01 0.632431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.539124E-03 0.200097E-02 -0.291043E-01 + atom # 104 + Hellmann-Feynman : 0.623961E-01 -0.699296E-01 0.495958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449941E-05 -0.228257E-05 0.111011E-03 + Hartree pot. SCF incomplete : -0.135494E-06 0.379754E-06 -0.481715E-06 + Pulay + GGA : -0.624275E-01 0.694394E-01 -0.496199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : -0.359699E-04 -0.492064E-03 -0.130183E-03 + atom # 105 + Hellmann-Feynman : 0.301158E-01 0.180538E-01 0.491977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458355E-05 -0.696180E-05 0.206433E-03 + Hartree pot. SCF incomplete : 0.679683E-07 0.207599E-06 0.819416E-06 + Pulay + GGA : -0.301800E-01 -0.180892E-01 -0.492481E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.595814E-04 -0.422024E-04 -0.297347E-03 + atom # 106 + Hellmann-Feynman : -0.677346E-01 0.205993E-01 -0.485891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706445E-05 -0.145880E-04 -0.114296E-03 + Hartree pot. SCF incomplete : 0.209661E-06 0.452889E-07 0.974523E-06 + Pulay + GGA : 0.674847E-01 -0.207783E-01 0.484588E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.242632E-03 -0.193484E-03 -0.141622E-02 + atom # 107 + Hellmann-Feynman : -0.961522E-01 0.203807E-01 0.795122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193226E-05 -0.145275E-04 0.335336E-03 + Hartree pot. SCF incomplete : -0.132612E-05 -0.206911E-05 0.384327E-06 + Pulay + GGA : 0.964332E-01 -0.195983E-01 -0.796825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.281609E-03 0.765858E-03 -0.136769E-02 + atom # 108 + Hellmann-Feynman : -0.416062E-01 -0.462152E-01 -0.501722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230133E-04 -0.671001E-05 -0.237412E-03 + Hartree pot. SCF incomplete : -0.654495E-06 -0.329691E-06 -0.819315E-06 + Pulay + GGA : 0.414842E-01 0.458102E-01 0.501915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.145679E-03 -0.412031E-03 -0.460023E-04 + atom # 109 + Hellmann-Feynman : -0.349652E-01 0.680850E-02 0.164788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150464E-04 0.994498E-05 -0.182619E-03 + Hartree pot. SCF incomplete : -0.127244E-05 -0.821774E-06 0.424220E-06 + Pulay + GGA : 0.351713E-01 -0.687257E-02 -0.165245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.219833E-03 -0.549518E-04 -0.639051E-03 + atom # 110 + Hellmann-Feynman : -0.214062E+00 -0.395663E+00 -0.145547E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203259E-02 -0.645479E-03 0.470681E-02 + Hartree pot. SCF incomplete : 0.614120E-06 -0.224208E-05 0.205391E-05 + Pulay + GGA : 0.219263E+00 0.405693E+00 0.146302E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.316903E-02 0.938252E-02 0.802288E-01 + atom # 111 + Hellmann-Feynman : 0.621362E-01 0.269539E+00 0.241317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.930838E-04 0.184908E-03 0.203637E-02 + Hartree pot. SCF incomplete : -0.230127E-06 -0.111164E-05 -0.118016E-05 + Pulay + GGA : -0.609476E-01 -0.266840E+00 -0.248749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.109535E-02 0.288346E-02 -0.539643E-02 + atom # 112 + Hellmann-Feynman : -0.156717E+00 -0.206013E+00 -0.197704E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196095E-02 0.636063E-03 -0.848552E-02 + Hartree pot. SCF incomplete : 0.405488E-05 0.421199E-05 -0.427734E-05 + Pulay + GGA : 0.158876E+00 0.204579E+00 0.204465E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.201358E-03 -0.793284E-03 0.591217E-01 + atom # 113 + Hellmann-Feynman : -0.761524E-05 0.191760E+00 0.187554E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244089E-07 -0.293595E-03 0.538570E-02 + Hartree pot. SCF incomplete : -0.167036E-11 0.182643E-07 -0.102045E-05 + Pulay + GGA : 0.704257E-05 -0.185210E+00 -0.188538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.597075E-06 0.625624E-02 -0.445959E-02 + atom # 114 + Hellmann-Feynman : 0.234718E-01 0.138843E+00 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470367E-04 -0.750931E-03 -0.196035E-02 + Hartree pot. SCF incomplete : -0.188687E-06 -0.210025E-06 -0.116295E-05 + Pulay + GGA : -0.217225E-01 -0.133601E+00 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.170209E-02 0.449083E-02 -0.672950E-01 + atom # 115 + Hellmann-Feynman : 0.164480E-05 0.225583E-01 -0.126186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111840E-07 -0.147534E-04 -0.201227E-04 + Hartree pot. SCF incomplete : 0.400779E-09 -0.437835E-06 0.187443E-05 + Pulay + GGA : -0.204370E-05 -0.224592E-01 0.125634E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.387312E-06 0.838957E-04 -0.570361E-03 + atom # 116 + Hellmann-Feynman : -0.283674E-04 0.139432E+00 -0.211658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310460E-08 0.128622E-05 -0.149803E-02 + Hartree pot. SCF incomplete : -0.124179E-09 -0.161971E-06 0.209580E-05 + Pulay + GGA : 0.268758E-04 -0.135195E+00 0.180233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.148859E-05 0.423846E-02 -0.329210E-01 + atom # 117 + Hellmann-Feynman : 0.685689E-02 0.730867E-01 -0.685904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.893611E-07 -0.186799E-05 -0.134896E-03 + Hartree pot. SCF incomplete : -0.137388E-06 -0.130874E-06 0.628919E-05 + Pulay + GGA : -0.793454E-02 -0.713780E-01 0.655202E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.107770E-02 0.170668E-02 -0.308304E-01 + atom # 118 + Hellmann-Feynman : -0.855752E-05 0.749679E-01 0.565205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149655E-07 -0.110374E-04 0.991812E-04 + Hartree pot. SCF incomplete : -0.827227E-09 0.256108E-06 -0.104589E-05 + Pulay + GGA : 0.763549E-05 -0.754537E-01 -0.565485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.907884E-06 -0.496599E-03 -0.181692E-03 + atom # 119 + Hellmann-Feynman : -0.342962E-05 -0.439334E-02 0.449028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588752E-08 -0.353749E-05 0.204936E-03 + Hartree pot. SCF incomplete : -0.775917E-09 0.135112E-06 0.709455E-06 + Pulay + GGA : 0.301293E-05 0.427627E-02 -0.449607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.423351E-06 -0.120479E-03 -0.374112E-03 + atom # 120 + Hellmann-Feynman : 0.509442E-01 0.362337E-01 -0.454876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225055E-05 -0.491520E-05 -0.112013E-03 + Hartree pot. SCF incomplete : -0.798271E-07 0.252407E-06 0.996969E-06 + Pulay + GGA : -0.509622E-01 -0.364599E-01 0.453596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : -0.158275E-04 -0.230868E-03 -0.139078E-02 + atom # 121 + Hellmann-Feynman : 0.108161E-04 -0.111440E+00 0.706449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130350E-08 -0.402448E-04 0.298062E-03 + Hartree pot. SCF incomplete : -0.126408E-08 -0.767074E-06 -0.890476E-06 + Pulay + GGA : -0.968554E-05 0.111878E+00 -0.708771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.113058E-05 0.397407E-03 -0.202446E-02 + atom # 122 + Hellmann-Feynman : -0.796183E-05 0.194546E-01 -0.491114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108830E-07 -0.133775E-04 -0.240584E-03 + Hartree pot. SCF incomplete : 0.518631E-10 0.292068E-06 0.281272E-07 + Pulay + GGA : 0.758485E-05 -0.202873E-01 0.490538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.366045E-06 -0.845744E-03 -0.815974E-03 + atom # 123 + Hellmann-Feynman : 0.101301E+00 0.480329E-01 0.133033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.253738E-04 0.712354E-05 -0.141703E-03 + Hartree pot. SCF incomplete : -0.841801E-06 -0.428174E-06 0.144592E-05 + Pulay + GGA : -0.101125E+00 -0.483723E-01 -0.134260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.199995E-03 -0.332675E-03 -0.136775E-02 + atom # 124 + Hellmann-Feynman : -0.379213E-04 -0.359608E-01 -0.141430E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.578855E-06 0.546709E-04 0.667064E-02 + Hartree pot. SCF incomplete : 0.111149E-08 0.962644E-06 -0.459595E-05 + Pulay + GGA : 0.180602E-04 0.368224E-01 0.142235E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.204389E-04 0.917296E-03 0.871537E-01 + atom # 125 + Hellmann-Feynman : 0.228154E-04 -0.105847E+00 0.348598E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206716E-06 -0.957541E-04 0.203548E-02 + Hartree pot. SCF incomplete : -0.238376E-08 -0.343471E-05 0.137144E-05 + Pulay + GGA : -0.157562E-04 0.108703E+00 -0.355993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.685016E-05 0.275731E-02 -0.535784E-02 + atom # 126 + Hellmann-Feynman : -0.270463E-01 -0.919002E-01 -0.211286E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.954390E-03 0.988913E-03 -0.695927E-02 + Hartree pot. SCF incomplete : -0.101137E-06 0.743903E-07 -0.128062E-05 + Pulay + GGA : 0.284376E-01 0.923356E-01 0.217618E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.436881E-03 0.142432E-02 0.563574E-01 + atom # 127 + Hellmann-Feynman : 0.226404E-01 0.132407E-01 0.193212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.620763E-05 -0.152983E-04 0.552841E-02 + Hartree pot. SCF incomplete : 0.322952E-06 0.187979E-06 -0.275234E-06 + Pulay + GGA : -0.217332E-01 -0.127192E-01 -0.193885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.913738E-03 0.506420E-03 -0.120240E-02 + atom # 128 + Hellmann-Feynman : 0.159789E-04 0.233281E+00 0.141993E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.862105E-08 -0.225658E-03 -0.344710E-02 + Hartree pot. SCF incomplete : 0.821881E-10 0.383238E-06 -0.624648E-06 + Pulay + GGA : -0.160768E-04 -0.225955E+00 -0.142689E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.106428E-06 0.710073E-02 -0.730378E-01 + atom # 129 + Hellmann-Feynman : -0.179148E+00 -0.103445E+00 -0.126477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266527E-04 -0.145594E-04 -0.114349E-04 + Hartree pot. SCF incomplete : 0.481974E-07 0.237086E-07 0.139860E-05 + Pulay + GGA : 0.179018E+00 0.103369E+00 0.126117E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.155831E-03 -0.904497E-04 -0.369773E-03 + atom # 130 + Hellmann-Feynman : 0.470319E-01 0.568770E-01 -0.158324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453573E-05 0.571617E-05 -0.149380E-02 + Hartree pot. SCF incomplete : -0.528058E-07 0.906788E-07 0.195590E-05 + Pulay + GGA : -0.447761E-01 -0.554753E-01 0.131720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.225124E-02 0.140756E-02 -0.280962E-01 + atom # 131 + Hellmann-Feynman : 0.115999E-04 -0.365583E-01 -0.742234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.762107E-08 0.457335E-05 -0.140136E-03 + Hartree pot. SCF incomplete : 0.526600E-09 0.284911E-06 0.602816E-05 + Pulay + GGA : -0.105438E-04 0.367742E-01 0.713258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.104897E-05 0.220800E-03 -0.291101E-01 + atom # 132 + Hellmann-Feynman : -0.791372E-01 -0.456550E-01 0.518129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103968E-04 -0.540358E-05 0.115476E-03 + Hartree pot. SCF incomplete : 0.124680E-06 0.683364E-07 -0.459973E-06 + Pulay + GGA : 0.789670E-01 0.455678E-01 -0.518673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.180505E-03 -0.924785E-04 -0.428978E-03 + atom # 133 + Hellmann-Feynman : 0.902333E-02 0.102752E-02 0.457422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670321E-05 0.385609E-05 0.211379E-03 + Hartree pot. SCF incomplete : 0.445640E-07 0.205639E-06 0.981853E-06 + Pulay + GGA : -0.898071E-02 -0.102818E-02 -0.457946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.493702E-04 0.340275E-05 -0.312185E-03 + atom # 134 + Hellmann-Feynman : 0.615972E-05 -0.124670E+00 -0.432756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196721E-08 0.531226E-05 -0.100638E-03 + Hartree pot. SCF incomplete : 0.353705E-09 0.639269E-06 0.139685E-05 + Pulay + GGA : -0.609662E-05 0.124308E+00 0.431898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.614863E-07 -0.356622E-03 -0.957445E-03 + atom # 135 + Hellmann-Feynman : -0.168109E-01 -0.972607E-02 0.666541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237016E-04 -0.125606E-04 0.312875E-03 + Hartree pot. SCF incomplete : 0.658452E-06 0.374469E-06 -0.154002E-05 + Pulay + GGA : 0.168374E-01 0.976088E-02 -0.667591E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.344002E-05 0.226172E-04 -0.738149E-03 + atom # 136 + Hellmann-Feynman : -0.729777E-01 0.548048E-01 -0.528760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761940E-06 0.111776E-04 -0.252324E-03 + Hartree pot. SCF incomplete : 0.774969E-06 0.262974E-06 -0.466113E-06 + Pulay + GGA : 0.728801E-01 -0.548888E-01 0.527744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.960452E-04 -0.725667E-04 -0.126906E-02 + atom # 137 + Hellmann-Feynman : 0.207094E-04 -0.182524E+00 0.171436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395016E-08 -0.210213E-04 -0.159403E-03 + Hartree pot. SCF incomplete : 0.551312E-09 0.444708E-06 0.147108E-05 + Pulay + GGA : -0.216520E-04 0.182430E+00 -0.171922E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.946012E-06 -0.114462E-03 -0.644667E-03 + atom # 138 + Hellmann-Feynman : -0.126011E-01 -0.741918E-02 -0.143609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110431E-03 0.104427E-03 0.545700E-02 + Hartree pot. SCF incomplete : 0.212312E-06 0.118400E-06 -0.443424E-05 + Pulay + GGA : 0.122444E-01 0.721571E-02 0.144427E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.246024E-03 -0.989171E-04 0.872281E-01 + atom # 139 + Hellmann-Feynman : 0.402378E-01 -0.931024E-01 0.242208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405619E-04 -0.782163E-04 0.205459E-02 + Hartree pot. SCF incomplete : 0.642507E-06 -0.520132E-06 -0.275593E-05 + Pulay + GGA : -0.403375E-01 0.935454E-01 -0.248265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.584878E-04 0.364291E-03 -0.400477E-02 + atom # 140 + Hellmann-Feynman : 0.648644E-04 -0.578107E-01 -0.186850E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705040E-06 0.279379E-04 -0.641592E-02 + Hartree pot. SCF incomplete : 0.190279E-08 -0.109218E-05 -0.111362E-05 + Pulay + GGA : -0.234406E-04 0.579675E-01 0.193120E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.421307E-04 0.183602E-03 0.562870E-01 + atom # 141 + Hellmann-Feynman : 0.165922E+00 -0.956180E-01 0.187558E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238223E-03 0.118622E-03 0.538569E-02 + Hartree pot. SCF incomplete : 0.172962E-07 -0.938184E-08 -0.101829E-05 + Pulay + GGA : -0.160247E+00 0.923407E-01 -0.188542E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.543642E-02 -0.315861E-02 -0.445708E-02 + atom # 142 + Hellmann-Feynman : 0.201741E+00 -0.116405E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160197E-03 0.512768E-04 -0.344745E-02 + Hartree pot. SCF incomplete : 0.330937E-06 -0.189524E-06 -0.626711E-06 + Pulay + GGA : -0.195404E+00 0.112737E+00 -0.142687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.617677E-02 -0.361614E-02 -0.730475E-01 + atom # 143 + Hellmann-Feynman : 0.195994E-01 -0.113238E-01 -0.126208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136525E-04 0.876549E-05 -0.202655E-04 + Hartree pot. SCF incomplete : -0.376687E-06 0.217247E-06 0.187379E-05 + Pulay + GGA : -0.195139E-01 0.112742E-01 0.125653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.714410E-04 -0.406294E-04 -0.573577E-03 + atom # 144 + Hellmann-Feynman : 0.728018E-01 0.123490E-01 -0.158325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265679E-05 -0.666136E-05 -0.149374E-02 + Hartree pot. SCF incomplete : 0.520998E-07 -0.888491E-07 0.195436E-05 + Pulay + GGA : -0.704202E-01 -0.111567E-01 0.131720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.238432E-02 0.118561E-02 -0.280962E-01 + atom # 145 + Hellmann-Feynman : -0.317258E-01 0.183081E-01 -0.742260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339338E-05 -0.129581E-05 -0.140092E-03 + Hartree pot. SCF incomplete : 0.247222E-06 -0.142895E-06 0.602717E-05 + Pulay + GGA : 0.319366E-01 -0.184570E-01 0.713287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.214440E-03 -0.150373E-03 -0.291079E-01 + atom # 146 + Hellmann-Feynman : 0.649982E-01 -0.374544E-01 0.565198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964219E-05 0.562304E-05 0.992147E-04 + Hartree pot. SCF incomplete : 0.226878E-06 -0.134201E-06 -0.104943E-05 + Pulay + GGA : -0.654401E-01 0.377118E-01 -0.565474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.451320E-03 0.262844E-03 -0.177413E-03 + atom # 147 + Hellmann-Feynman : 0.540918E-02 0.739815E-02 0.457451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614891E-05 0.477806E-05 0.211247E-03 + Hartree pot. SCF incomplete : 0.200433E-06 -0.635501E-07 0.981373E-06 + Pulay + GGA : -0.539361E-02 -0.735624E-02 -0.457978E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.219233E-04 0.466242E-04 -0.314136E-03 + atom # 148 + Hellmann-Feynman : -0.108032E+00 0.624270E-01 -0.432794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443046E-05 -0.258112E-05 -0.100426E-03 + Hartree pot. SCF incomplete : 0.562628E-06 -0.324364E-06 0.139506E-05 + Pulay + GGA : 0.107711E+00 -0.622409E-01 0.431933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.315973E-03 0.183210E-03 -0.959424E-03 + atom # 149 + Hellmann-Feynman : -0.965139E-01 0.557425E-01 0.706552E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362201E-04 0.210402E-04 0.295889E-03 + Hartree pot. SCF incomplete : -0.679314E-06 0.391434E-06 -0.894071E-06 + Pulay + GGA : 0.968581E-01 -0.559393E-01 -0.708859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.307291E-03 -0.175379E-03 -0.201191E-02 + atom # 150 + Hellmann-Feynman : 0.109284E-01 -0.904798E-01 -0.528797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100186E-04 -0.540744E-05 -0.253190E-03 + Hartree pot. SCF incomplete : 0.613986E-06 0.534426E-06 -0.458995E-06 + Pulay + GGA : -0.110745E-01 0.904651E-01 0.527783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.135482E-03 -0.194938E-04 -0.126818E-02 + atom # 151 + Hellmann-Feynman : -0.158112E+00 0.914465E-01 0.171456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179022E-04 0.100466E-04 -0.159962E-03 + Hartree pot. SCF incomplete : 0.376960E-06 -0.222133E-06 0.145887E-05 + Pulay + GGA : 0.158006E+00 -0.913835E-01 -0.171942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.123259E-03 0.728115E-04 -0.644265E-03 + atom # 152 + Hellmann-Feynman : -0.309404E-01 0.176894E-01 -0.141428E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129062E-04 0.303096E-04 0.666533E-02 + Hartree pot. SCF incomplete : 0.864373E-06 -0.480736E-06 -0.461634E-05 + Pulay + GGA : 0.316380E-01 -0.181125E-01 0.142233E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.711403E-03 -0.393194E-03 0.872034E-01 + atom # 153 + Hellmann-Feynman : -0.604906E-01 0.812801E-01 0.242295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.486536E-04 0.754338E-04 0.205443E-02 + Hartree pot. SCF incomplete : -0.144441E-06 0.816893E-06 -0.275864E-05 + Pulay + GGA : 0.608009E-01 -0.815560E-01 -0.248367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.261418E-03 -0.199668E-03 -0.401970E-02 + atom # 154 + Hellmann-Feynman : -0.499607E-01 0.287170E-01 -0.186853E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147569E-04 0.799903E-05 -0.641441E-02 + Hartree pot. SCF incomplete : -0.951693E-06 0.549290E-06 -0.111452E-05 + Pulay + GGA : 0.501571E-01 -0.288193E-01 0.193122E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.210163E-03 -0.936931E-04 0.562797E-01 + atom # 155 + Hellmann-Feynman : 0.149161E+00 0.351766E-01 0.198005E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.283715E-03 -0.741507E-04 0.488018E-02 + Hartree pot. SCF incomplete : 0.148766E-06 -0.176771E-06 -0.159585E-05 + Pulay + GGA : -0.142659E+00 -0.339854E-01 -0.198914E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.621821E-02 0.111690E-02 -0.420708E-02 + atom # 156 + Hellmann-Feynman : 0.131894E+00 -0.490658E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638503E-03 0.273297E-03 -0.196087E-02 + Hartree pot. SCF incomplete : -0.275742E-06 -0.590456E-07 -0.116405E-05 + Pulay + GGA : -0.126483E+00 0.479537E-01 -0.144427E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477200E-02 -0.838825E-03 -0.672960E-01 + atom # 157 + Hellmann-Feynman : 0.137032E-01 0.738699E-01 -0.770480E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108632E-04 -0.231600E-04 -0.317185E-04 + Hartree pot. SCF incomplete : 0.738445E-07 -0.655923E-08 0.218329E-05 + Pulay + GGA : -0.137756E-01 -0.737682E-01 0.765682E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.614507E-04 0.785959E-04 -0.509268E-03 + atom # 158 + Hellmann-Feynman : 0.120677E+00 -0.697543E-01 -0.211692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111906E-05 -0.577999E-06 -0.149792E-02 + Hartree pot. SCF incomplete : -0.140493E-06 0.796698E-07 0.209456E-05 + Pulay + GGA : -0.116972E+00 0.675714E-01 0.180268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.370663E-02 -0.218340E-02 -0.329199E-01 + atom # 159 + Hellmann-Feynman : 0.667867E-01 -0.306551E-01 -0.685916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211602E-05 0.195420E-05 -0.134766E-03 + Hartree pot. SCF incomplete : -0.178315E-06 -0.557934E-07 0.628722E-05 + Pulay + GGA : -0.658184E-01 0.288264E-01 0.655217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.966009E-03 -0.182682E-02 -0.308276E-01 + atom # 160 + Hellmann-Feynman : -0.294005E-01 0.891382E-01 0.495997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414301E-05 -0.287133E-05 0.111091E-03 + Hartree pot. SCF incomplete : 0.258491E-06 -0.301639E-06 -0.487023E-06 + Pulay + GGA : 0.289460E-01 -0.889131E-01 -0.496239E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.458455E-03 0.222009E-03 -0.131297E-03 + atom # 161 + Hellmann-Feynman : -0.380858E-02 0.217257E-02 0.449030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328302E-05 0.236995E-05 0.204653E-03 + Hartree pot. SCF incomplete : 0.119749E-06 -0.693901E-07 0.713625E-06 + Pulay + GGA : 0.370057E-02 -0.210873E-02 -0.449607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.111178E-03 0.661456E-04 -0.371949E-03 + atom # 162 + Hellmann-Feynman : 0.569315E-01 0.260436E-01 -0.454924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298839E-05 0.420981E-05 -0.111997E-03 + Hartree pot. SCF incomplete : 0.186883E-06 -0.196931E-06 0.996967E-06 + Pulay + GGA : -0.571483E-01 -0.259369E-01 0.453644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.219538E-03 0.110739E-03 -0.139109E-02 + atom # 163 + Hellmann-Feynman : -0.303446E-01 -0.935745E-01 0.795210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148928E-04 0.109033E-04 0.331251E-03 + Hartree pot. SCF incomplete : -0.247154E-05 -0.102827E-06 0.409289E-06 + Pulay + GGA : 0.311365E-01 0.934333E-01 -0.796895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.774567E-03 -0.130353E-03 -0.135324E-02 + atom # 164 + Hellmann-Feynman : 0.168889E-01 -0.973869E-02 -0.491108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114319E-04 0.641600E-05 -0.241091E-03 + Hartree pot. SCF incomplete : 0.249484E-06 -0.153290E-06 0.285528E-07 + Pulay + GGA : -0.176341E-01 0.101592E-01 0.490532E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.756385E-03 0.426793E-03 -0.817218E-03 + atom # 165 + Hellmann-Feynman : 0.924242E-01 0.637455E-01 0.133020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179878E-04 0.180574E-04 -0.143773E-03 + Hartree pot. SCF incomplete : -0.797840E-06 -0.509380E-06 0.144377E-05 + Pulay + GGA : -0.926566E-01 -0.634084E-01 -0.134243E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : -0.215159E-03 0.354716E-03 -0.136563E-02 + atom # 166 + Hellmann-Feynman : -0.449381E+00 0.126514E-01 -0.145535E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156138E-02 -0.140331E-02 0.470480E-02 + Hartree pot. SCF incomplete : -0.165620E-05 0.165495E-05 0.208608E-05 + Pulay + GGA : 0.460442E+00 -0.130763E-01 0.146292E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.949765E-02 -0.182664E-02 0.803525E-01 + atom # 167 + Hellmann-Feynman : -0.917019E-01 0.528699E-01 0.348829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.812879E-04 0.471950E-04 0.203187E-02 + Hartree pot. SCF incomplete : -0.300103E-05 0.173852E-05 0.136923E-05 + Pulay + GGA : 0.941442E-01 -0.542717E-01 -0.356238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.235802E-02 -0.135287E-02 -0.537524E-02 + atom # 168 + Hellmann-Feynman : -0.929843E-01 0.223441E-01 -0.211274E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.368952E-03 -0.129189E-02 -0.695676E-02 + Hartree pot. SCF incomplete : -0.153746E-07 -0.122886E-06 -0.127200E-05 + Pulay + GGA : 0.940845E-01 -0.214156E-01 0.217606E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.146915E-02 -0.363552E-03 0.563575E-01 + atom # 169 + Hellmann-Feynman : 0.828484E-01 -0.250176E-01 0.190794E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285348E-03 -0.264969E-03 0.523037E-02 + Hartree pot. SCF incomplete : 0.138957E-06 -0.830880E-08 -0.767801E-06 + Pulay + GGA : -0.790003E-01 0.248906E-01 -0.191823E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.356285E-02 -0.391988E-03 -0.506779E-02 + atom # 170 + Hellmann-Feynman : 0.161481E+00 0.507472E-02 0.142259E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348417E-03 -0.716626E-04 -0.268414E-02 + Hartree pot. SCF incomplete : 0.211681E-06 -0.150768E-06 -0.778839E-06 + Pulay + GGA : -0.156094E+00 -0.432458E-02 -0.142970E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.503863E-02 0.678325E-03 -0.737428E-01 + atom # 171 + Hellmann-Feynman : 0.324768E-02 -0.656235E-01 -0.173830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117002E-05 0.141331E-04 -0.278529E-04 + Hartree pot. SCF incomplete : 0.107254E-06 0.123605E-06 0.209216E-05 + Pulay + GGA : -0.330176E-02 0.655479E-01 0.173042E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.551370E-04 -0.613805E-04 -0.814324E-03 + atom # 172 + Hellmann-Feynman : 0.569837E-01 0.131625E-02 -0.208403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261437E-04 0.177689E-04 -0.147878E-02 + Hartree pot. SCF incomplete : -0.161904E-06 0.217911E-06 0.191631E-05 + Pulay + GGA : -0.552031E-01 -0.632942E-03 0.178514E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.180658E-02 0.701294E-03 -0.313653E-01 + atom # 173 + Hellmann-Feynman : 0.583889E-03 -0.305574E-01 -0.653487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297645E-05 -0.326095E-05 -0.154017E-03 + Hartree pot. SCF incomplete : 0.162801E-06 -0.193117E-06 0.577381E-05 + Pulay + GGA : -0.529856E-03 0.296495E-01 0.627460E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : 0.571724E-04 -0.911272E-03 -0.261760E-01 + atom # 174 + Hellmann-Feynman : 0.489429E-02 -0.540746E-01 0.428189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536560E-05 0.724792E-05 0.113617E-03 + Hartree pot. SCF incomplete : -0.336987E-06 -0.144385E-06 -0.482648E-06 + Pulay + GGA : -0.505016E-02 0.540225E-01 -0.429625E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : -0.161572E-03 -0.450765E-04 -0.132210E-02 + atom # 175 + Hellmann-Feynman : -0.131217E-01 -0.625949E-02 0.445331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132716E-04 0.107432E-04 0.174335E-03 + Hartree pot. SCF incomplete : 0.245974E-06 -0.207139E-07 0.105694E-05 + Pulay + GGA : 0.129426E-01 0.635983E-02 -0.446119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.192136E-03 0.111060E-03 -0.613244E-03 + atom # 176 + Hellmann-Feynman : -0.622082E-01 -0.321875E-01 -0.414902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256511E-05 -0.173440E-05 -0.117501E-03 + Hartree pot. SCF incomplete : 0.278225E-06 -0.439876E-07 0.173211E-05 + Pulay + GGA : 0.620393E-01 0.320575E-01 0.413164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.171177E-03 -0.131846E-03 -0.185368E-02 + atom # 177 + Hellmann-Feynman : -0.745553E-01 -0.114164E-01 0.770296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.847214E-05 -0.154860E-04 0.251930E-03 + Hartree pot. SCF incomplete : 0.238481E-06 -0.290725E-06 -0.397972E-05 + Pulay + GGA : 0.746609E-01 0.115777E-01 -0.771469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.114323E-03 0.145450E-03 -0.925217E-03 + atom # 178 + Hellmann-Feynman : 0.545289E-01 -0.185142E-01 -0.484792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637525E-05 0.314536E-05 -0.224404E-03 + Hartree pot. SCF incomplete : -0.387381E-06 -0.723939E-06 -0.686943E-07 + Pulay + GGA : -0.546997E-01 0.187900E-01 0.483423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : -0.177488E-03 0.278219E-03 -0.159333E-02 + atom # 179 + Hellmann-Feynman : -0.287552E-01 -0.175882E-01 0.201763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284097E-05 -0.201041E-04 -0.161246E-03 + Hartree pot. SCF incomplete : 0.678191E-07 -0.964173E-06 -0.459560E-06 + Pulay + GGA : 0.286790E-01 0.176450E-01 -0.203167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.732866E-04 0.356688E-04 -0.156558E-02 + atom # 180 + Hellmann-Feynman : -0.122406E+00 -0.575567E-01 -0.142181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211085E-04 -0.152094E-02 0.912660E-02 + Hartree pot. SCF incomplete : 0.287226E-05 0.920070E-06 -0.374990E-05 + Pulay + GGA : 0.122586E+00 0.597189E-01 0.142957E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.161269E-03 0.642147E-03 0.867322E-01 + atom # 181 + Hellmann-Feynman : -0.205964E+00 0.570825E-02 0.274825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961976E-07 0.249472E-04 0.186177E-02 + Hartree pot. SCF incomplete : -0.163347E-05 -0.669490E-06 -0.337294E-05 + Pulay + GGA : 0.205775E+00 -0.519469E-02 -0.278825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.190626E-03 0.537828E-03 -0.214207E-02 + atom # 182 + Hellmann-Feynman : 0.152032E-01 -0.122842E-01 -0.189787E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907784E-04 -0.859868E-03 -0.657899E-02 + Hartree pot. SCF incomplete : -0.235975E-07 -0.872451E-06 -0.881704E-06 + Pulay + GGA : -0.151389E-01 0.137114E-01 0.196102E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.264897E-04 0.566525E-03 0.565657E-01 + atom # 183 + Hellmann-Feynman : 0.196491E-01 0.844632E-01 0.190795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356048E-03 -0.142828E-03 0.523012E-02 + Hartree pot. SCF incomplete : 0.614493E-07 0.124635E-06 -0.767065E-06 + Pulay + GGA : -0.178333E-01 -0.810695E-01 -0.191824E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.145980E-02 0.325091E-02 -0.506898E-02 + atom # 184 + Hellmann-Feynman : 0.833336E-01 0.482047E-01 0.144558E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.428197E-03 -0.287777E-03 -0.225984E-02 + Hartree pot. SCF incomplete : 0.187730E-06 0.107989E-06 -0.149128E-05 + Pulay + GGA : -0.793233E-01 -0.458871E-01 -0.145165E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.358231E-02 0.202993E-02 -0.630000E-01 + atom # 185 + Hellmann-Feynman : -0.552275E-01 0.356103E-01 -0.173900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112531E-04 -0.724955E-05 -0.278766E-04 + Hartree pot. SCF incomplete : 0.159510E-06 0.299888E-07 0.209109E-05 + Pulay + GGA : 0.551338E-01 -0.356154E-01 0.173113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.823626E-04 -0.123292E-04 -0.813228E-03 + atom # 186 + Hellmann-Feynman : 0.121581E-01 0.696728E-02 -0.161437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280772E-04 0.161851E-04 -0.148163E-02 + Hartree pot. SCF incomplete : -0.363885E-06 -0.210706E-06 0.135858E-05 + Pulay + GGA : -0.116310E-01 -0.670658E-02 0.134305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.554835E-03 0.276675E-03 -0.286128E-01 + atom # 187 + Hellmann-Feynman : -0.298252E-01 -0.172724E-01 -0.658214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922916E-05 -0.483799E-05 -0.161191E-03 + Hartree pot. SCF incomplete : -0.200242E-06 -0.118890E-06 0.554956E-05 + Pulay + GGA : 0.293884E-01 0.169901E-01 0.628831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.446237E-03 -0.287200E-03 -0.295386E-01 + atom # 188 + Hellmann-Feynman : -0.443685E-01 0.313151E-01 0.428176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393109E-05 -0.909820E-05 0.113705E-03 + Hartree pot. SCF incomplete : -0.295058E-06 -0.218678E-06 -0.481971E-06 + Pulay + GGA : 0.442370E-01 -0.314047E-01 -0.429608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : -0.127861E-03 -0.988517E-04 -0.131865E-02 + atom # 189 + Hellmann-Feynman : -0.308553E-01 -0.178527E-01 0.506252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123028E-04 -0.721712E-05 0.196497E-03 + Hartree pot. SCF incomplete : 0.137861E-06 0.789999E-07 0.830029E-06 + Pulay + GGA : 0.307953E-01 0.178228E-01 -0.507087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.722471E-04 -0.370589E-04 -0.637665E-03 + atom # 190 + Hellmann-Feynman : 0.786183E-02 0.447238E-02 -0.391141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155494E-04 -0.959659E-05 -0.108070E-03 + Hartree pot. SCF incomplete : -0.168486E-06 -0.103573E-06 0.132126E-05 + Pulay + GGA : -0.791427E-02 -0.449389E-02 0.389159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : -0.681541E-04 -0.312161E-04 -0.208857E-02 + atom # 191 + Hellmann-Feynman : -0.471693E-01 -0.588819E-01 0.770300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102136E-04 0.163568E-04 0.252440E-03 + Hartree pot. SCF incomplete : -0.129723E-06 0.353307E-06 -0.399036E-05 + Pulay + GGA : 0.473452E-01 0.589001E-01 -0.771472E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.165540E-03 0.349168E-04 -0.923384E-03 + atom # 192 + Hellmann-Feynman : 0.111383E-01 0.638612E-02 -0.501222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144546E-04 0.717744E-05 -0.221985E-03 + Hartree pot. SCF incomplete : -0.962133E-06 -0.553241E-06 -0.403403E-06 + Pulay + GGA : -0.111437E-01 -0.637141E-02 0.499751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.807862E-05 0.213281E-04 -0.169372E-02 + atom # 193 + Hellmann-Feynman : -0.357947E-01 -0.206702E-01 0.119278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102087E-04 -0.651073E-05 -0.197691E-03 + Hartree pot. SCF incomplete : -0.449462E-06 -0.259373E-06 -0.398443E-06 + Pulay + GGA : 0.357866E-01 0.206785E-01 -0.120997E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.186783E-04 0.156523E-05 -0.191758E-02 + atom # 194 + Hellmann-Feynman : -0.111103E+00 -0.774556E-01 -0.142179E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136378E-02 0.803687E-03 0.912425E-02 + Hartree pot. SCF incomplete : 0.222532E-05 0.204592E-05 -0.374561E-05 + Pulay + GGA : 0.113061E+00 0.766162E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.596361E-03 -0.337532E-04 0.867001E-01 + atom # 195 + Hellmann-Feynman : -0.159759E+00 -0.923878E-01 0.221793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229386E-03 0.133280E-03 0.175531E-02 + Hartree pot. SCF incomplete : -0.830195E-06 -0.500183E-06 -0.404683E-05 + Pulay + GGA : 0.159522E+00 0.922601E-01 -0.225081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.826132E-05 0.508559E-05 -0.153669E-02 + atom # 196 + Hellmann-Feynman : -0.387137E-01 -0.227474E-01 -0.184340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112105E-02 -0.624625E-03 -0.743646E-02 + Hartree pot. SCF incomplete : -0.212941E-06 -0.127421E-06 -0.149164E-05 + Pulay + GGA : 0.398855E-01 0.233757E-01 0.190774E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : 0.505408E-04 0.359582E-05 0.568966E-01 + atom # 197 + Hellmann-Feynman : -0.458139E-02 0.190179E-01 0.192292E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215452E-03 -0.479966E-04 0.532018E-02 + Hartree pot. SCF incomplete : 0.350970E-06 -0.110476E-06 -0.584297E-06 + Pulay + GGA : 0.489816E-02 -0.188674E-01 -0.193139E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.101663E-03 0.102374E-03 -0.314765E-02 + atom # 198 + Hellmann-Feynman : 0.850512E-01 0.137494E+00 0.142257E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200773E-03 -0.327497E-03 -0.268426E-02 + Hartree pot. SCF incomplete : -0.242452E-07 0.257846E-06 -0.780052E-06 + Pulay + GGA : -0.817099E-01 -0.133201E+00 -0.142968E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.314048E-02 0.396527E-02 -0.737515E-01 + atom # 199 + Hellmann-Feynman : -0.638054E-01 -0.202345E-01 -0.120616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106295E-04 0.803220E-05 -0.115198E-04 + Hartree pot. SCF incomplete : 0.160127E-06 -0.148808E-07 0.201539E-05 + Pulay + GGA : 0.637091E-01 0.201439E-01 0.120218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.106762E-03 -0.826329E-04 -0.407693E-03 + atom # 200 + Hellmann-Feynman : 0.295962E-01 0.487611E-01 -0.208304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284051E-04 0.137014E-04 -0.147875E-02 + Hartree pot. SCF incomplete : 0.107717E-06 -0.250442E-06 0.191812E-05 + Pulay + GGA : -0.280799E-01 -0.476222E-01 0.178417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.154490E-02 0.115239E-02 -0.313638E-01 + atom # 201 + Hellmann-Feynman : -0.261332E-01 0.157470E-01 -0.653440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157431E-05 0.492780E-05 -0.153912E-03 + Hartree pot. SCF incomplete : -0.841926E-07 0.233586E-06 0.577728E-05 + Pulay + GGA : 0.253989E-01 -0.152905E-01 0.627411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.735972E-03 0.461680E-03 -0.261770E-01 + atom # 202 + Hellmann-Feynman : -0.329452E-01 0.144654E-01 0.532572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438919E-05 0.186903E-04 0.862793E-04 + Hartree pot. SCF incomplete : -0.320770E-06 0.313962E-06 -0.266741E-06 + Pulay + GGA : 0.328147E-01 -0.145755E-01 -0.533517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : -0.126358E-03 -0.910357E-04 -0.858260E-03 + atom # 203 + Hellmann-Feynman : -0.119914E-01 -0.820759E-02 0.445306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240268E-05 -0.165202E-04 0.174178E-03 + Hartree pot. SCF incomplete : 0.106779E-06 0.220896E-06 0.105276E-05 + Pulay + GGA : 0.119861E-01 0.801077E-02 -0.446094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.286783E-05 -0.213119E-03 -0.613552E-03 + atom # 204 + Hellmann-Feynman : -0.589523E-01 -0.376959E-01 -0.414834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249093E-05 -0.205809E-05 -0.117264E-03 + Hartree pot. SCF incomplete : 0.107683E-06 0.259406E-06 0.173117E-05 + Pulay + GGA : 0.587498E-01 0.376306E-01 0.413098E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.204860E-03 -0.671336E-04 -0.185161E-02 + atom # 205 + Hellmann-Feynman : -0.700955E-01 -0.108401E+00 0.608007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174958E-05 -0.906687E-05 0.271365E-03 + Hartree pot. SCF incomplete : -0.117542E-05 0.817840E-06 -0.361918E-05 + Pulay + GGA : 0.699062E-01 0.107995E+00 -0.609385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.192181E-03 -0.414399E-03 -0.111045E-02 + atom # 206 + Hellmann-Feynman : 0.111788E-01 0.564336E-01 -0.484812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379250E-06 -0.841064E-05 -0.223891E-03 + Hartree pot. SCF incomplete : -0.823714E-06 0.279521E-07 -0.640743E-07 + Pulay + GGA : -0.110303E-01 -0.566956E-01 0.483445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.147982E-03 -0.270404E-03 -0.159090E-02 + atom # 207 + Hellmann-Feynman : -0.296897E-01 -0.159705E-01 0.201771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160890E-04 0.113214E-04 -0.160301E-03 + Hartree pot. SCF incomplete : -0.805019E-06 0.555395E-06 -0.467292E-06 + Pulay + GGA : 0.296801E-01 0.159025E-01 -0.203186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.264908E-04 -0.561420E-04 -0.157637E-02 + atom # 208 + Hellmann-Feynman : -0.217574E-01 -0.115223E+00 -0.142004E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106921E-03 0.627164E-04 0.643974E-02 + Hartree pot. SCF incomplete : 0.234716E-06 0.124413E-05 -0.455350E-05 + Pulay + GGA : 0.224652E-01 0.115158E+00 0.142810E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.814970E-03 -0.949793E-06 0.869938E-01 + atom # 209 + Hellmann-Feynman : -0.980177E-01 -0.181256E+00 0.274586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193001E-04 -0.113025E-04 0.186036E-02 + Hartree pot. SCF incomplete : -0.140275E-05 -0.107197E-05 -0.336173E-05 + Pulay + GGA : 0.983661E-01 0.180859E+00 -0.278587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.366349E-03 -0.410342E-03 -0.214421E-02 + atom # 210 + Hellmann-Feynman : -0.288488E-02 0.189763E-01 -0.189771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.808285E-03 0.373635E-03 -0.658435E-02 + Hartree pot. SCF incomplete : -0.751761E-06 0.416189E-06 -0.868134E-06 + Pulay + GGA : 0.418674E-02 -0.197031E-01 0.196089E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.492819E-03 -0.352697E-03 0.565928E-01 + atom # 211 + Hellmann-Feynman : -0.226449E-01 0.132684E-01 0.193212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627531E-05 -0.152595E-04 0.552845E-02 + Hartree pot. SCF incomplete : -0.323458E-06 0.187312E-06 -0.275561E-06 + Pulay + GGA : 0.217380E-01 -0.127463E-01 -0.193885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.913503E-03 0.507101E-03 -0.120228E-02 + atom # 212 + Hellmann-Feynman : -0.510018E-01 0.295535E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203592E-03 -0.158322E-03 -0.298310E-02 + Hartree pot. SCF incomplete : 0.149178E-06 -0.864293E-07 -0.767903E-06 + Pulay + GGA : 0.493018E-01 -0.285726E-01 -0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.149628E-02 0.822463E-03 -0.703736E-01 + atom # 213 + Hellmann-Feynman : 0.179149E+00 -0.103477E+00 -0.126490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.266659E-04 -0.145723E-04 -0.114238E-04 + Hartree pot. SCF incomplete : -0.480945E-07 0.242736E-07 0.139997E-05 + Pulay + GGA : -0.179019E+00 0.103402E+00 0.126130E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.156464E-03 -0.894010E-04 -0.369934E-03 + atom # 214 + Hellmann-Feynman : -0.470401E-01 0.568990E-01 -0.158316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.453334E-05 0.571238E-05 -0.149380E-02 + Hartree pot. SCF incomplete : 0.526239E-07 0.909962E-07 0.195612E-05 + Pulay + GGA : 0.447829E-01 -0.554972E-01 0.131711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.225264E-02 0.140767E-02 -0.280963E-01 + atom # 215 + Hellmann-Feynman : -0.141169E-01 0.815005E-02 -0.776437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.412415E-05 -0.171485E-05 -0.114591E-03 + Hartree pot. SCF incomplete : 0.265084E-06 -0.153926E-06 0.612820E-05 + Pulay + GGA : 0.130063E-01 -0.753540E-02 0.744354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.110630E-02 0.612782E-03 -0.321906E-01 + atom # 216 + Hellmann-Feynman : 0.791495E-01 -0.456651E-01 0.518147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103868E-04 -0.541926E-05 0.115487E-03 + Hartree pot. SCF incomplete : -0.121256E-06 0.669874E-07 -0.460054E-06 + Pulay + GGA : -0.789820E-01 0.455794E-01 -0.518691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.177756E-03 -0.910153E-04 -0.429676E-03 + atom # 217 + Hellmann-Feynman : -0.900497E-02 0.102662E-02 0.457437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670851E-05 0.386458E-05 0.211387E-03 + Hartree pot. SCF incomplete : -0.441126E-07 0.204754E-06 0.981124E-06 + Pulay + GGA : 0.896278E-02 -0.102798E-02 -0.457963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.489356E-04 0.271215E-05 -0.313878E-03 + atom # 218 + Hellmann-Feynman : -0.100481E+00 0.580648E-01 -0.465407E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100997E-04 -0.548826E-05 -0.108432E-03 + Hartree pot. SCF incomplete : 0.544428E-07 -0.353565E-07 0.132854E-05 + Pulay + GGA : 0.100352E+00 -0.579835E-01 0.463962E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.119037E-03 0.757527E-04 -0.155233E-02 + atom # 219 + Hellmann-Feynman : 0.167931E-01 -0.972670E-02 0.666556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237054E-04 -0.125772E-04 0.312805E-03 + Hartree pot. SCF incomplete : -0.657567E-06 0.374695E-06 -0.153102E-05 + Pulay + GGA : -0.168166E-01 0.976181E-02 -0.667607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.455855E-06 0.229097E-04 -0.739973E-03 + atom # 220 + Hellmann-Feynman : 0.729707E-01 0.548152E-01 -0.528756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819888E-06 0.111657E-04 -0.252325E-03 + Hartree pot. SCF incomplete : -0.782460E-06 0.262613E-06 -0.464058E-06 + Pulay + GGA : -0.728681E-01 -0.548982E-01 0.527741E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.100978E-03 -0.714844E-04 -0.126862E-02 + atom # 221 + Hellmann-Feynman : -0.328152E-01 0.190060E-01 0.164605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.739116E-05 -0.568157E-05 -0.141316E-03 + Hartree pot. SCF incomplete : -0.148785E-05 0.865605E-06 -0.606713E-06 + Pulay + GGA : 0.327222E-01 -0.189236E-01 -0.165267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.870848E-04 0.775300E-04 -0.803650E-03 + atom # 222 + Hellmann-Feynman : 0.124822E-01 -0.741569E-02 -0.143610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111325E-03 0.104181E-03 0.545670E-02 + Hartree pot. SCF incomplete : -0.210019E-06 0.118072E-06 -0.443594E-05 + Pulay + GGA : -0.121634E-01 0.721216E-02 0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.207228E-03 -0.992291E-04 0.872133E-01 + atom # 223 + Hellmann-Feynman : -0.401812E-01 -0.930834E-01 0.242177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408121E-04 -0.780636E-04 0.205457E-02 + Hartree pot. SCF incomplete : -0.641726E-06 -0.511612E-06 -0.275344E-05 + Pulay + GGA : 0.402906E-01 0.935214E-01 -0.248237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.679658E-04 0.359413E-03 -0.400753E-02 + atom # 224 + Hellmann-Feynman : 0.396671E-01 -0.230381E-01 -0.175971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525202E-03 0.315260E-03 -0.659870E-02 + Hartree pot. SCF incomplete : -0.503642E-06 0.298322E-06 0.148430E-07 + Pulay + GGA : -0.387198E-01 0.224927E-01 0.182254E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.421672E-03 -0.229799E-03 0.562363E-01 + atom # 225 + Hellmann-Feynman : 0.217394E-04 -0.260102E-01 0.193215E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494283E-09 -0.260728E-04 0.552871E-02 + Hartree pot. SCF incomplete : -0.655697E-09 -0.375195E-06 -0.275049E-06 + Pulay + GGA : -0.205832E-04 0.249588E-01 -0.193888E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.115506E-05 -0.107776E-02 -0.119915E-02 + atom # 226 + Hellmann-Feynman : -0.201682E+00 -0.116389E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160164E-03 0.512681E-04 -0.344752E-02 + Hartree pot. SCF incomplete : -0.330450E-06 -0.189663E-06 -0.627227E-06 + Pulay + GGA : 0.195347E+00 0.112723E+00 -0.142687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.617505E-02 -0.361529E-02 -0.730478E-01 + atom # 227 + Hellmann-Feynman : -0.282441E-04 0.206917E+00 -0.126512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387546E-08 0.314054E-04 -0.112527E-04 + Hartree pot. SCF incomplete : -0.791910E-09 -0.530437E-07 0.139926E-05 + Pulay + GGA : 0.287289E-04 -0.206765E+00 0.126151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.480043E-06 0.182699E-03 -0.370733E-03 + atom # 228 + Hellmann-Feynman : 0.140656E-04 -0.110125E-04 -0.311840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808751E-09 0.945183E-07 -0.146507E-02 + Hartree pot. SCF incomplete : 0.188545E-09 0.193752E-08 0.185005E-05 + Pulay + GGA : -0.134956E-04 -0.326607E-04 0.280873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.570971E-06 -0.435767E-04 -0.324300E-01 + atom # 229 + Hellmann-Feynman : 0.317517E-01 0.183087E-01 -0.742259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.340268E-05 -0.129626E-05 -0.140105E-03 + Hartree pot. SCF incomplete : -0.247003E-06 -0.143128E-06 0.602652E-05 + Pulay + GGA : -0.319601E-01 -0.184578E-01 0.713287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.212078E-03 -0.150582E-03 -0.291060E-01 + atom # 230 + Hellmann-Feynman : -0.258330E-05 0.913955E-01 0.518240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174731E-07 0.114705E-04 0.114814E-03 + Hartree pot. SCF incomplete : 0.227148E-09 -0.140170E-06 -0.460296E-06 + Pulay + GGA : 0.172668E-05 -0.911997E-01 -0.518788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.873859E-06 0.207107E-03 -0.433986E-03 + atom # 231 + Hellmann-Feynman : -0.172132E-07 0.516173E-05 0.495698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300561E-09 0.594212E-06 0.230495E-03 + Hartree pot. SCF incomplete : 0.548923E-10 0.282196E-09 0.717161E-06 + Pulay + GGA : -0.787630E-06 -0.389251E-05 -0.495861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.805089E-06 0.186371E-05 0.681306E-04 + atom # 232 + Hellmann-Feynman : 0.108030E+00 0.624178E-01 -0.432800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.442340E-05 -0.258850E-05 -0.100455E-03 + Hartree pot. SCF incomplete : -0.561789E-06 -0.324626E-06 0.139606E-05 + Pulay + GGA : -0.107711E+00 -0.622307E-01 0.431942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.314603E-03 0.184162E-03 -0.957555E-03 + atom # 233 + Hellmann-Feynman : -0.822237E-05 0.194108E-01 0.666634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171410E-08 0.293127E-04 0.312822E-03 + Hartree pot. SCF incomplete : -0.198853E-08 -0.770253E-06 -0.154330E-05 + Pulay + GGA : 0.957008E-05 -0.194300E-01 -0.667671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.134401E-05 0.938760E-05 -0.725222E-03 + atom # 234 + Hellmann-Feynman : -0.909222E-05 0.162603E-05 -0.569888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132921E-08 -0.502456E-06 -0.254316E-03 + Hartree pot. SCF incomplete : -0.123971E-08 -0.523507E-08 -0.243292E-06 + Pulay + GGA : 0.803853E-05 0.735436E-05 0.568955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.105626E-05 0.847270E-05 -0.118828E-02 + atom # 235 + Hellmann-Feynman : 0.158124E+00 0.914273E-01 0.171406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178531E-04 0.100018E-04 -0.160028E-03 + Hartree pot. SCF incomplete : -0.380035E-06 -0.223537E-06 0.146083E-05 + Pulay + GGA : -0.158020E+00 -0.913629E-01 -0.171892E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.121945E-03 0.742091E-04 -0.644319E-03 + atom # 236 + Hellmann-Feynman : -0.613433E-04 0.144457E-01 -0.143609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.679621E-06 -0.877005E-04 0.545954E-02 + Hartree pot. SCF incomplete : 0.385293E-09 -0.248633E-06 -0.443431E-05 + Pulay + GGA : 0.426509E-04 -0.140667E-01 0.144426E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.193716E-04 0.291103E-03 0.872299E-01 + atom # 237 + Hellmann-Feynman : 0.351523E-04 -0.238180E-04 0.208957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957768E-07 0.120705E-05 0.195218E-02 + Hartree pot. SCF incomplete : 0.455995E-08 -0.728710E-08 -0.280074E-05 + Pulay + GGA : -0.330176E-04 0.450053E-04 -0.214954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.204345E-05 0.223871E-04 -0.404779E-02 + atom # 238 + Hellmann-Feynman : 0.500946E-01 0.287218E-01 -0.186853E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133781E-04 0.799228E-05 -0.641462E-02 + Hartree pot. SCF incomplete : 0.957383E-06 0.545522E-06 -0.111758E-05 + Pulay + GGA : -0.502056E-01 -0.288219E-01 0.193123E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.123339E-03 -0.915288E-04 0.562877E-01 + atom # 239 + Hellmann-Feynman : 0.140225E-01 -0.132191E-01 0.192288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133102E-03 -0.190621E-03 0.532035E-02 + Hartree pot. SCF incomplete : 0.800063E-07 0.359829E-06 -0.584964E-06 + Pulay + GGA : -0.137300E-01 0.134151E-01 -0.193135E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.159499E-03 0.577029E-05 -0.314725E-02 + atom # 240 + Hellmann-Feynman : -0.422319E-06 -0.587817E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128181E-07 0.194111E-03 -0.298298E-02 + Hartree pot. SCF incomplete : 0.446117E-09 0.171579E-06 -0.769435E-06 + Pulay + GGA : 0.169513E-06 0.568154E-01 -0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.265178E-06 -0.177204E-02 -0.703776E-01 + atom # 241 + Hellmann-Feynman : -0.494518E-01 -0.451977E-01 -0.120611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761583E-06 -0.123848E-04 -0.119380E-04 + Hartree pot. SCF incomplete : 0.687480E-07 0.142072E-06 0.201445E-05 + Pulay + GGA : 0.493252E-01 0.451594E-01 0.120210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.125728E-03 -0.505450E-04 -0.410987E-03 + atom # 242 + Hellmann-Feynman : 0.256912E-01 -0.692036E-01 -0.158232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717889E-05 0.114702E-05 -0.149380E-02 + Hartree pot. SCF incomplete : 0.104458E-06 0.324271E-11 0.195584E-05 + Pulay + GGA : -0.255724E-01 0.664848E-01 0.131631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.126069E-03 -0.271767E-02 -0.280927E-01 + atom # 243 + Hellmann-Feynman : 0.135617E-04 -0.162486E-01 -0.776424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.812648E-08 0.558191E-05 -0.114741E-03 + Hartree pot. SCF incomplete : 0.513643E-09 0.305217E-06 0.612507E-05 + Pulay + GGA : -0.123794E-04 0.149419E-01 0.744348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.117470E-05 -0.130076E-02 -0.321848E-01 + atom # 244 + Hellmann-Feynman : -0.400698E-02 -0.357591E-01 0.532603E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182579E-04 -0.632491E-05 0.853213E-04 + Hartree pot. SCF incomplete : 0.113694E-06 -0.432309E-06 -0.276371E-06 + Pulay + GGA : 0.383065E-02 0.357155E-01 -0.533553E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.157963E-03 -0.502904E-04 -0.864545E-03 + atom # 245 + Hellmann-Feynman : -0.371596E-02 -0.830203E-02 0.457462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395272E-06 -0.691711E-05 0.210937E-03 + Hartree pot. SCF incomplete : 0.155919E-06 -0.139556E-06 0.986461E-06 + Pulay + GGA : 0.368915E-02 0.827133E-02 -0.457991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.270477E-04 -0.377572E-04 -0.317854E-03 + atom # 246 + Hellmann-Feynman : 0.995760E-05 -0.116047E+00 -0.465437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323338E-09 0.112962E-04 -0.109240E-03 + Hartree pot. SCF incomplete : 0.439427E-09 0.612232E-07 0.133090E-05 + Pulay + GGA : -0.988693E-05 0.115900E+00 0.463985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.707880E-07 -0.135493E-03 -0.155946E-02 + atom # 247 + Hellmann-Feynman : -0.129013E+00 -0.649365E-02 0.608108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962471E-05 0.538858E-05 0.271156E-03 + Hartree pot. SCF incomplete : 0.113542E-06 -0.141682E-05 -0.361816E-05 + Pulay + GGA : 0.128555E+00 0.656109E-02 -0.609474E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.467334E-03 0.714174E-04 -0.109922E-02 + atom # 248 + Hellmann-Feynman : 0.838661E-01 0.358684E-01 -0.528794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945116E-05 -0.681181E-05 -0.253558E-03 + Hartree pot. SCF incomplete : -0.162316E-06 -0.815636E-06 -0.469961E-06 + Pulay + GGA : -0.839132E-01 -0.357288E-01 0.527771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : -0.377877E-04 0.131991E-03 -0.127623E-02 + atom # 249 + Hellmann-Feynman : 0.504601E-05 -0.378895E-01 0.164560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277176E-07 0.891477E-05 -0.142083E-03 + Hartree pot. SCF incomplete : -0.989117E-09 -0.172737E-05 -0.614217E-06 + Pulay + GGA : -0.451214E-05 0.377864E-01 -0.165219E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.505155E-06 -0.958755E-04 -0.801762E-03 + atom # 250 + Hellmann-Feynman : -0.110429E+00 0.387414E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698170E-04 0.119175E-03 0.643935E-02 + Hartree pot. SCF incomplete : 0.119219E-05 -0.433961E-06 -0.455583E-05 + Pulay + GGA : 0.110688E+00 -0.380560E-01 0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : 0.330641E-03 0.804123E-03 0.870374E-01 + atom # 251 + Hellmann-Feynman : -0.100711E+00 0.117447E-01 0.242314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896661E-04 0.634191E-05 0.205434E-02 + Hartree pot. SCF incomplete : -0.776825E-06 -0.284112E-06 -0.274984E-05 + Pulay + GGA : 0.101125E+00 -0.118417E-01 -0.248368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.323352E-03 -0.908806E-04 -0.400271E-02 + atom # 252 + Hellmann-Feynman : 0.620946E-04 0.456541E-01 -0.175984E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.878326E-06 -0.589193E-03 -0.659672E-02 + Hartree pot. SCF incomplete : -0.196923E-08 -0.587783E-06 0.344607E-08 + Pulay + GGA : -0.188202E-04 -0.446179E-01 0.182264E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.441507E-04 0.446453E-03 0.562077E-01 + atom # 253 + Hellmann-Feynman : 0.186493E-05 -0.639892E-01 0.201185E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.894004E-08 -0.169107E-03 0.539480E-02 + Hartree pot. SCF incomplete : -0.571745E-09 -0.282000E-06 -0.241159E-06 + Pulay + GGA : -0.260311E-05 0.615684E-01 -0.201725E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.747694E-06 -0.259016E-02 -0.843781E-05 + atom # 254 + Hellmann-Feynman : -0.161448E+00 0.509513E-02 0.142259E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348337E-03 -0.716916E-04 -0.268444E-02 + Hartree pot. SCF incomplete : -0.211461E-06 -0.150898E-06 -0.779129E-06 + Pulay + GGA : 0.156062E+00 -0.434443E-02 -0.142970E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.503791E-02 0.678858E-03 -0.737427E-01 + atom # 255 + Hellmann-Feynman : -0.153679E-04 -0.609896E-01 -0.162791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101786E-07 -0.367440E-05 -0.141208E-04 + Hartree pot. SCF incomplete : -0.309407E-09 0.244448E-06 0.208942E-05 + Pulay + GGA : 0.150268E-04 0.607640E-01 0.162044E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.331181E-06 -0.229025E-03 -0.758342E-03 + atom # 256 + Hellmann-Feynman : -0.125760E-06 0.374111E-01 -0.191595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530349E-08 0.566502E-06 -0.146075E-02 + Hartree pot. SCF incomplete : -0.899245E-10 0.157294E-06 0.148524E-05 + Pulay + GGA : -0.301374E-06 -0.347765E-01 0.164303E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.421920E-06 0.263525E-02 -0.287513E-01 + atom # 257 + Hellmann-Feynman : -0.563004E-03 -0.305573E-01 -0.653505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298070E-05 -0.326126E-05 -0.154029E-03 + Hartree pot. SCF incomplete : -0.162133E-06 -0.193284E-06 0.577392E-05 + Pulay + GGA : 0.508474E-03 0.296486E-01 0.627478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : -0.576728E-04 -0.912123E-03 -0.261753E-01 + atom # 258 + Hellmann-Feynman : -0.149850E-05 -0.638434E-01 0.409629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106795E-07 -0.169850E-04 0.595818E-04 + Hartree pot. SCF incomplete : -0.163877E-08 -0.182172E-06 0.975940E-07 + Pulay + GGA : 0.815022E-06 0.637809E-01 -0.411631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.695796E-06 -0.796192E-04 -0.194180E-02 + atom # 259 + Hellmann-Feynman : 0.101873E-04 0.290798E-01 0.454082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943969E-08 0.785988E-05 0.203220E-03 + Hartree pot. SCF incomplete : 0.174438E-08 0.127916E-06 0.101550E-05 + Pulay + GGA : -0.103109E-04 -0.289626E-01 -0.454800E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.131287E-06 0.125125E-03 -0.513598E-03 + atom # 260 + Hellmann-Feynman : 0.621968E-01 -0.322141E-01 -0.414904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257553E-05 -0.173964E-05 -0.117488E-03 + Hartree pot. SCF incomplete : -0.276576E-06 -0.425861E-07 0.173347E-05 + Pulay + GGA : -0.620301E-01 0.320838E-01 0.413165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.168921E-03 -0.132104E-03 -0.185496E-02 + atom # 261 + Hellmann-Feynman : 0.249753E-05 0.322827E-02 0.578856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472252E-07 -0.176881E-04 0.364729E-03 + Hartree pot. SCF incomplete : -0.212743E-08 -0.381674E-06 -0.212351E-05 + Pulay + GGA : -0.208739E-05 -0.320201E-02 -0.580997E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.455243E-06 0.819099E-05 -0.177807E-02 + atom # 262 + Hellmann-Feynman : 0.186229E-04 -0.480738E-01 -0.460574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268026E-08 -0.204828E-04 -0.277755E-03 + Hartree pot. SCF incomplete : -0.900044E-09 -0.100045E-05 -0.833732E-06 + Pulay + GGA : -0.184727E-04 0.481427E-01 0.458728E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.151969E-06 0.474087E-04 -0.212470E-02 + atom # 263 + Hellmann-Feynman : 0.287582E-01 -0.175942E-01 0.201778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281924E-05 -0.200821E-04 -0.161226E-03 + Hartree pot. SCF incomplete : -0.697433E-07 -0.965023E-06 -0.454882E-06 + Pulay + GGA : -0.286820E-01 0.176502E-01 -0.203181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.733337E-04 0.349653E-04 -0.156415E-02 + atom # 264 + Hellmann-Feynman : -0.490962E-04 -0.126766E+00 -0.142646E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163629E-06 -0.190875E-03 0.619813E-02 + Hartree pot. SCF incomplete : -0.296978E-08 0.348003E-06 -0.473982E-05 + Pulay + GGA : -0.256180E-05 0.127556E+00 0.143452E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.514973E-04 0.599772E-03 0.868346E-01 + atom # 265 + Hellmann-Feynman : 0.158821E-04 -0.288261E-01 0.189721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124019E-06 0.479342E-04 0.200505E-02 + Hartree pot. SCF incomplete : 0.888855E-09 -0.160331E-05 -0.392750E-05 + Pulay + GGA : -0.119690E-04 0.288479E-01 -0.196093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.378995E-05 0.681604E-04 -0.437102E-02 + atom # 266 + Hellmann-Feynman : -0.150780E-01 -0.122885E-01 -0.189785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.925547E-04 -0.859864E-03 -0.657883E-02 + Hartree pot. SCF incomplete : 0.281672E-07 -0.869974E-06 -0.880213E-06 + Pulay + GGA : 0.150880E-01 0.137042E-01 0.196099E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.102655E-03 0.554998E-03 0.565631E-01 + atom # 267 + Hellmann-Feynman : -0.647807E-02 -0.362359E-02 0.182032E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138396E-03 -0.985911E-04 0.544451E-02 + Hartree pot. SCF incomplete : -0.131884E-06 -0.770114E-07 -0.582069E-06 + Pulay + GGA : 0.754466E-02 0.423795E-02 -0.182991E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.928063E-03 0.515697E-03 -0.414263E-02 + atom # 268 + Hellmann-Feynman : -0.160634E-06 -0.312635E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454344E-07 -0.276665E-03 -0.296312E-02 + Hartree pot. SCF incomplete : 0.129089E-09 0.162729E-06 -0.104669E-05 + Pulay + GGA : -0.129614E-06 0.309587E-01 -0.145002E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.335554E-06 -0.581350E-03 -0.643095E-01 + atom # 269 + Hellmann-Feynman : -0.972396E-03 -0.555199E-03 -0.133828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230037E-05 0.171570E-05 -0.331755E-05 + Hartree pot. SCF incomplete : 0.667351E-07 0.395485E-07 0.233727E-05 + Pulay + GGA : 0.995149E-03 0.571211E-03 0.133153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.251201E-04 0.177677E-04 -0.676466E-03 + atom # 270 + Hellmann-Feynman : 0.453582E-01 -0.354737E-01 -0.240451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114641E-04 -0.156413E-04 -0.146538E-02 + Hartree pot. SCF incomplete : -0.288492E-06 -0.435421E-06 0.193163E-05 + Pulay + GGA : -0.429467E-01 0.342215E-01 0.210552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.239973E-02 -0.126830E-02 -0.313621E-01 + atom # 271 + Hellmann-Feynman : 0.170965E-05 -0.638971E-01 -0.630854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243109E-08 0.289370E-05 -0.168599E-03 + Hartree pot. SCF incomplete : 0.923939E-10 0.119368E-06 0.563922E-05 + Pulay + GGA : -0.240232E-05 0.628020E-01 0.605841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.695010E-06 -0.109207E-02 -0.251755E-01 + atom # 272 + Hellmann-Feynman : -0.814839E-01 -0.469752E-01 0.424417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.674173E-05 -0.446158E-05 0.657721E-04 + Hartree pot. SCF incomplete : -0.210031E-06 -0.121484E-06 -0.212603E-06 + Pulay + GGA : 0.813670E-01 0.469192E-01 -0.426497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.123886E-03 -0.606367E-04 -0.201434E-02 + atom # 273 + Hellmann-Feynman : 0.276714E-03 -0.422808E-01 0.461921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962355E-05 -0.131681E-04 0.185018E-03 + Hartree pot. SCF incomplete : -0.731912E-07 0.630432E-07 0.134312E-05 + Pulay + GGA : -0.271769E-03 0.421736E-01 -0.463011E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.475117E-05 -0.120225E-03 -0.903046E-03 + atom # 274 + Hellmann-Feynman : -0.247875E-04 -0.180071E-01 -0.384897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843309E-09 0.109331E-04 -0.122251E-03 + Hartree pot. SCF incomplete : -0.125235E-08 -0.934445E-07 0.169636E-05 + Pulay + GGA : 0.246385E-04 0.179893E-01 0.382628E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.151081E-06 -0.691427E-05 -0.238972E-02 + atom # 275 + Hellmann-Feynman : 0.774537E-02 0.439151E-02 0.621818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404736E-05 -0.155159E-06 0.358567E-03 + Hartree pot. SCF incomplete : 0.395745E-06 0.229196E-06 -0.183824E-05 + Pulay + GGA : -0.760377E-02 -0.431085E-02 -0.624076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.137951E-03 0.807310E-04 -0.190083E-02 + atom # 276 + Hellmann-Feynman : 0.421909E-02 -0.278670E-01 -0.418995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113743E-04 0.859539E-05 -0.230204E-03 + Hartree pot. SCF incomplete : -0.471940E-06 -0.407571E-06 -0.573366E-06 + Pulay + GGA : -0.411810E-02 0.278949E-01 0.416622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.891366E-04 0.360749E-04 -0.260458E-02 + atom # 277 + Hellmann-Feynman : -0.968388E-05 -0.267311E-01 0.126212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489248E-09 0.146624E-04 -0.139184E-03 + Hartree pot. SCF incomplete : -0.303232E-08 -0.261699E-06 0.513464E-06 + Pulay + GGA : 0.906754E-05 0.267402E-01 -0.128238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : -0.619862E-06 0.235097E-04 -0.216459E-02 + atom # 278 + Hellmann-Feynman : -0.805929E-01 -0.466308E-01 -0.144530E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391203E-03 -0.187348E-03 0.570826E-02 + Hartree pot. SCF incomplete : 0.107153E-05 0.641742E-06 -0.414433E-05 + Pulay + GGA : 0.809648E-01 0.469110E-01 0.145336E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.181532E-04 0.935483E-04 0.862327E-01 + atom # 279 + Hellmann-Feynman : -0.584108E-01 -0.341202E-01 0.239477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516745E-04 0.212338E-04 0.203808E-02 + Hartree pot. SCF incomplete : 0.165032E-06 -0.157475E-06 -0.314588E-05 + Pulay + GGA : 0.584196E-01 0.341303E-01 -0.245816E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.427546E-04 0.312138E-04 -0.430351E-02 + atom # 280 + Hellmann-Feynman : 0.443021E-04 -0.117531E-01 -0.180023E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593909E-06 -0.196697E-03 -0.649951E-02 + Hartree pot. SCF incomplete : 0.125077E-08 -0.786212E-06 -0.102129E-05 + Pulay + GGA : -0.148431E-04 0.118205E-01 0.186218E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.300542E-04 -0.130060E-03 0.554523E-01 + atom # 281 + Hellmann-Feynman : -0.555449E-01 0.322371E-01 0.201182E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130361E-03 0.565235E-04 0.539484E-02 + Hartree pot. SCF incomplete : -0.246082E-06 0.141017E-06 -0.242578E-06 + Pulay + GGA : 0.534495E-01 -0.310319E-01 -0.201723E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.222601E-02 0.126186E-02 -0.129436E-04 + atom # 282 + Hellmann-Feynman : -0.271408E-01 0.157376E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204287E-03 0.767580E-04 -0.296280E-02 + Hartree pot. SCF incomplete : 0.142774E-06 -0.831301E-07 -0.104768E-05 + Pulay + GGA : 0.268760E-01 -0.155876E-01 -0.145003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.468957E-03 0.226697E-03 -0.643078E-01 + atom # 283 + Hellmann-Feynman : -0.528806E-01 0.305237E-01 -0.162789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346722E-05 0.295374E-05 -0.136988E-04 + Hartree pot. SCF incomplete : 0.210533E-06 -0.124730E-06 0.209107E-05 + Pulay + GGA : 0.526845E-01 -0.304088E-01 0.162044E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.199368E-03 0.117651E-03 -0.757009E-03 + atom # 284 + Hellmann-Feynman : -0.800585E-02 0.570754E-01 -0.240367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192365E-04 -0.206639E-05 -0.146522E-02 + Hartree pot. SCF incomplete : -0.519906E-06 -0.332098E-07 0.193380E-05 + Pulay + GGA : 0.816391E-02 -0.544206E-01 0.210470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.138309E-03 0.265272E-02 -0.313608E-01 + atom # 285 + Hellmann-Feynman : -0.553056E-01 0.319167E-01 -0.630822E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229313E-05 -0.662342E-06 -0.168567E-03 + Hartree pot. SCF incomplete : 0.105727E-06 -0.643320E-07 0.564124E-05 + Pulay + GGA : 0.543832E-01 -0.314126E-01 0.605808E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.920061E-03 0.503362E-03 -0.251765E-01 + atom # 286 + Hellmann-Feynman : -0.553795E-01 0.320324E-01 0.409671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146917E-04 0.834839E-05 0.597841E-04 + Hartree pot. SCF incomplete : -0.158104E-06 0.916921E-07 0.100439E-06 + Pulay + GGA : 0.553184E-01 -0.319809E-01 -0.411671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.759667E-04 0.599453E-04 -0.193983E-02 + atom # 287 + Hellmann-Feynman : -0.364608E-01 0.214483E-01 0.461884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161570E-04 -0.145752E-05 0.185080E-03 + Hartree pot. SCF incomplete : 0.183450E-07 -0.935260E-07 0.134069E-05 + Pulay + GGA : 0.363679E-01 -0.213815E-01 -0.462972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.108969E-03 0.651806E-04 -0.901858E-03 + atom # 288 + Hellmann-Feynman : -0.156393E-01 0.904728E-02 -0.384920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997723E-05 -0.588874E-05 -0.122278E-03 + Hartree pot. SCF incomplete : -0.796449E-07 0.403661E-07 0.169343E-05 + Pulay + GGA : 0.156160E-01 -0.902223E-02 0.382653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : -0.133311E-04 0.192021E-04 -0.238780E-02 + atom # 289 + Hellmann-Feynman : 0.284630E-02 -0.166708E-02 0.578839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181378E-04 0.103212E-04 0.363625E-03 + Hartree pot. SCF incomplete : -0.336104E-06 0.197156E-06 -0.213671E-05 + Pulay + GGA : -0.283175E-02 0.168629E-02 -0.580987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.392892E-05 0.297325E-04 -0.178674E-02 + atom # 290 + Hellmann-Feynman : -0.220293E-01 0.176633E-01 -0.419022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226552E-05 -0.157329E-04 -0.230246E-03 + Hartree pot. SCF incomplete : -0.587374E-06 -0.206573E-06 -0.570532E-06 + Pulay + GGA : 0.220897E-01 -0.175643E-01 0.416643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.620629E-04 0.830959E-04 -0.261022E-02 + atom # 291 + Hellmann-Feynman : -0.231913E-01 0.132993E-01 0.126197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122797E-04 -0.789077E-05 -0.139428E-03 + Hartree pot. SCF incomplete : -0.234558E-06 0.136898E-06 0.508522E-06 + Pulay + GGA : 0.231891E-01 -0.132797E-01 -0.128237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.988548E-05 0.118062E-04 -0.217794E-02 + atom # 292 + Hellmann-Feynman : -0.109671E+00 0.632765E-01 -0.142647E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199441E-03 0.156627E-03 0.619091E-02 + Hartree pot. SCF incomplete : 0.298089E-06 -0.167871E-06 -0.474429E-05 + Pulay + GGA : 0.110291E+00 -0.636563E-01 0.143453E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.420621E-03 -0.223392E-03 0.867988E-01 + atom # 293 + Hellmann-Feynman : -0.585355E-01 -0.337572E-01 0.239454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114812E-04 -0.515165E-04 0.203743E-02 + Hartree pot. SCF incomplete : -0.454049E-07 0.222994E-06 -0.314697E-05 + Pulay + GGA : 0.585392E-01 0.337671E-01 -0.245784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.781588E-05 -0.414488E-04 -0.429577E-02 + atom # 294 + Hellmann-Feynman : -0.988793E-02 0.548325E-02 -0.180019E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185381E-03 0.124016E-03 -0.649936E-02 + Hartree pot. SCF incomplete : -0.673162E-06 0.391249E-06 -0.100235E-05 + Pulay + GGA : 0.999147E-02 -0.555853E-02 0.186216E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.825145E-04 0.491226E-04 0.554703E-01 + atom # 295 + Hellmann-Feynman : -0.186096E-01 -0.528163E-02 0.192303E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.824541E-04 0.182123E-03 0.532000E-02 + Hartree pot. SCF incomplete : 0.271224E-06 -0.250622E-06 -0.581036E-06 + Pulay + GGA : 0.186345E-01 0.492754E-02 -0.193149E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.571900E-04 -0.172219E-03 -0.313983E-02 + atom # 296 + Hellmann-Feynman : -0.763618E-01 -0.142197E+00 0.142258E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147651E-03 0.276039E-03 -0.268468E-02 + Hartree pot. SCF incomplete : -0.236112E-06 -0.108799E-06 -0.780259E-06 + Pulay + GGA : 0.743191E-01 0.137154E+00 -0.142969E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.189531E-02 -0.476769E-02 -0.737438E-01 + atom # 297 + Hellmann-Feynman : -0.143732E-01 0.653836E-01 -0.120550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116897E-04 0.660506E-05 -0.114860E-04 + Hartree pot. SCF incomplete : 0.903978E-07 -0.133674E-06 0.201686E-05 + Pulay + GGA : 0.144051E-01 -0.652537E-01 0.120152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.202940E-04 0.136299E-03 -0.407292E-03 + atom # 298 + Hellmann-Feynman : 0.324108E-01 -0.187166E-01 -0.191598E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395245E-06 -0.187744E-06 -0.146065E-02 + Hartree pot. SCF incomplete : 0.137431E-06 -0.785749E-07 0.148523E-05 + Pulay + GGA : -0.300924E-01 0.173334E-01 0.164304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.231885E-02 -0.138351E-02 -0.287528E-01 + atom # 299 + Hellmann-Feynman : -0.266965E-01 0.147849E-01 -0.653560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452325E-05 0.126315E-06 -0.153780E-03 + Hartree pot. SCF incomplete : -0.246292E-06 -0.477890E-07 0.577497E-05 + Pulay + GGA : 0.259076E-01 -0.144192E-01 0.627527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.793646E-03 0.365716E-03 -0.261810E-01 + atom # 300 + Hellmann-Feynman : -0.289496E-01 0.213484E-01 0.532579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138005E-04 -0.127503E-04 0.864555E-04 + Hartree pot. SCF incomplete : -0.432026E-06 0.114401E-06 -0.265119E-06 + Pulay + GGA : 0.289946E-01 -0.211608E-01 -0.533520E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.307926E-04 0.174994E-03 -0.853832E-03 + atom # 301 + Hellmann-Feynman : 0.252461E-01 -0.145267E-01 0.454022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.695675E-05 -0.327661E-05 0.202861E-03 + Hartree pot. SCF incomplete : 0.115839E-06 -0.649814E-07 0.100650E-05 + Pulay + GGA : -0.251470E-01 0.144737E-01 -0.454737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.106227E-03 -0.563780E-04 -0.510501E-03 + atom # 302 + Hellmann-Feynman : 0.318473E-02 0.699685E-01 -0.414887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213108E-06 0.339831E-05 -0.116417E-03 + Hartree pot. SCF incomplete : -0.173882E-06 -0.225521E-06 0.173153E-05 + Pulay + GGA : -0.321761E-02 -0.697477E-01 0.413152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.328342E-04 0.223887E-03 -0.185012E-02 + atom # 303 + Hellmann-Feynman : 0.588667E-01 0.114833E+00 0.608152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714466E-05 0.533640E-05 0.270746E-03 + Hartree pot. SCF incomplete : -0.128567E-05 0.603651E-06 -0.361774E-05 + Pulay + GGA : -0.585782E-01 -0.114427E+00 -0.609539E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.294370E-03 0.412447E-03 -0.112053E-02 + atom # 304 + Hellmann-Feynman : -0.416556E-01 0.241733E-01 -0.460604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171176E-04 0.902947E-05 -0.277692E-03 + Hartree pot. SCF incomplete : -0.863703E-06 0.502599E-06 -0.822797E-06 + Pulay + GGA : 0.417068E-01 -0.241811E-01 0.458759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.332909E-04 0.172492E-05 -0.212273E-02 + atom # 305 + Hellmann-Feynman : -0.981744E-03 0.337395E-01 0.201815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188365E-04 0.623662E-05 -0.160903E-03 + Hartree pot. SCF incomplete : -0.874808E-06 0.433684E-06 -0.461070E-06 + Pulay + GGA : 0.106163E-02 -0.336495E-01 -0.203228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.601711E-04 0.967131E-04 -0.157491E-02 + atom # 306 + Hellmann-Feynman : 0.887728E-01 0.761544E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.301042E-04 -0.664170E-04 0.642571E-02 + Hartree pot. SCF incomplete : -0.948379E-06 -0.808919E-06 -0.456367E-05 + Pulay + GGA : -0.883727E-01 -0.767629E-01 0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.429289E-03 -0.675780E-03 0.869943E-01 + atom # 307 + Hellmann-Feynman : -0.249235E-01 0.142775E-01 0.189593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381541E-04 -0.223013E-04 0.200373E-02 + Hartree pot. SCF incomplete : -0.139377E-05 0.810033E-06 -0.393436E-05 + Pulay + GGA : 0.249278E-01 -0.142660E-01 -0.195965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.410682E-04 -0.100512E-04 -0.437172E-02 + atom # 308 + Hellmann-Feynman : -0.179872E-01 -0.721769E-02 -0.189779E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.709758E-03 0.535764E-03 -0.658036E-02 + Hartree pot. SCF incomplete : -0.727834E-06 0.473044E-06 -0.857069E-06 + Pulay + GGA : 0.192418E-01 0.644196E-02 0.196096E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.544096E-03 -0.239487E-03 0.565879E-01 + atom # 309 + Hellmann-Feynman : -0.165945E+00 -0.956219E-01 0.187559E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238144E-03 0.118605E-03 0.538571E-02 + Hartree pot. SCF incomplete : -0.177580E-07 -0.967050E-08 -0.101833E-05 + Pulay + GGA : 0.160269E+00 0.923442E-01 -0.188543E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.543763E-02 -0.315911E-02 -0.445703E-02 + atom # 310 + Hellmann-Feynman : -0.108555E+00 -0.894211E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591472E-03 0.354618E-03 -0.196037E-02 + Hartree pot. SCF incomplete : 0.864165E-07 0.271656E-06 -0.116150E-05 + Pulay + GGA : 0.104890E+00 0.852844E-01 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.307353E-02 -0.378179E-02 -0.672977E-01 + atom # 311 + Hellmann-Feynman : -0.196111E-01 -0.113308E-01 -0.126212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136662E-04 0.875985E-05 -0.202485E-04 + Hartree pot. SCF incomplete : 0.376488E-06 0.216527E-06 0.187454E-05 + Pulay + GGA : 0.195259E-01 0.112817E-01 0.125657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.711615E-04 -0.400712E-04 -0.573591E-03 + atom # 312 + Hellmann-Feynman : -0.728198E-01 0.123649E-01 -0.158334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265445E-05 -0.665798E-05 -0.149374E-02 + Hartree pot. SCF incomplete : -0.514927E-07 -0.889004E-07 0.195486E-05 + Pulay + GGA : 0.704382E-01 -0.111718E-01 0.131729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.238430E-02 0.118635E-02 -0.280964E-01 + atom # 313 + Hellmann-Feynman : -0.598636E-01 -0.424405E-01 -0.686012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222418E-05 0.196200E-05 -0.134761E-03 + Hartree pot. SCF incomplete : 0.420514E-07 0.183254E-06 0.628628E-05 + Pulay + GGA : 0.578198E-01 0.424784E-01 0.655307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.204151E-02 0.400473E-04 -0.308336E-01 + atom # 314 + Hellmann-Feynman : -0.650193E-01 -0.374552E-01 0.565201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.963623E-05 0.561300E-05 0.992335E-04 + Hartree pot. SCF incomplete : -0.228889E-06 -0.134195E-06 -0.105107E-05 + Pulay + GGA : 0.654594E-01 0.377128E-01 -0.565478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.449574E-03 0.263052E-03 -0.178684E-03 + atom # 315 + Hellmann-Feynman : -0.538301E-02 0.739495E-02 0.457476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.615772E-05 0.477177E-05 0.211265E-03 + Hartree pot. SCF incomplete : -0.200280E-06 -0.630671E-07 0.981867E-06 + Pulay + GGA : 0.536766E-02 -0.735315E-02 -0.458002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.217127E-04 0.465059E-04 -0.314285E-03 + atom # 316 + Hellmann-Feynman : -0.593729E-02 -0.622579E-01 -0.454924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509328E-05 0.601805E-06 -0.111835E-03 + Hartree pot. SCF incomplete : -0.263340E-06 -0.667823E-07 0.995229E-06 + Pulay + GGA : 0.613665E-02 0.623961E-01 0.453648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.204198E-03 0.138739E-03 -0.138721E-02 + atom # 317 + Hellmann-Feynman : 0.965019E-01 0.557268E-01 0.706568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361657E-04 0.210135E-04 0.295869E-03 + Hartree pot. SCF incomplete : 0.671678E-06 0.387789E-06 -0.890035E-06 + Pulay + GGA : -0.968414E-01 -0.559234E-01 -0.708877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.302687E-03 -0.175171E-03 -0.201380E-02 + atom # 318 + Hellmann-Feynman : -0.109166E-01 -0.904722E-01 -0.528799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100328E-04 -0.533615E-05 -0.253215E-03 + Hartree pot. SCF incomplete : -0.616622E-06 0.539514E-06 -0.460248E-06 + Pulay + GGA : 0.110621E-01 0.904519E-01 0.527787E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.134858E-03 -0.250636E-04 -0.126593E-02 + atom # 319 + Hellmann-Feynman : 0.900264E-02 -0.111799E+00 0.133051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.709624E-05 -0.257009E-04 -0.143416E-03 + Hartree pot. SCF incomplete : -0.367373E-07 0.936182E-06 0.144871E-05 + Pulay + GGA : -0.858391E-02 0.111836E+00 -0.134271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : 0.425790E-03 0.119621E-04 -0.136131E-02 + atom # 320 + Hellmann-Feynman : 0.309408E-01 0.177386E-01 -0.141429E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126552E-04 0.311219E-04 0.666414E-02 + Hartree pot. SCF incomplete : -0.860813E-06 -0.480941E-06 -0.461723E-05 + Pulay + GGA : -0.317016E-01 -0.181741E-01 0.142234E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.774374E-03 -0.404885E-03 0.871703E-01 + atom # 321 + Hellmann-Feynman : 0.604911E-01 0.812566E-01 0.242242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.483374E-04 0.753397E-04 0.205439E-02 + Hartree pot. SCF incomplete : 0.141076E-06 0.816035E-06 -0.275829E-05 + Pulay + GGA : -0.607948E-01 -0.815325E-01 -0.248312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.255245E-03 -0.199678E-03 -0.401858E-02 + atom # 322 + Hellmann-Feynman : 0.659899E-01 0.691449E-01 -0.211290E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131492E-02 0.360090E-03 -0.697224E-02 + Hartree pot. SCF incomplete : -0.933493E-07 0.780302E-07 -0.128020E-05 + Pulay + GGA : -0.656820E-01 -0.705600E-01 0.217624E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.100712E-02 -0.105494E-02 0.563638E-01 + atom # 323 + Hellmann-Feynman : -0.140115E-01 -0.132253E-01 0.192289E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133050E-03 -0.190595E-03 0.532033E-02 + Hartree pot. SCF incomplete : -0.808147E-07 0.360289E-06 -0.584481E-06 + Pulay + GGA : 0.137188E-01 0.134208E-01 -0.193135E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.159720E-03 0.534567E-05 -0.314668E-02 + atom # 324 + Hellmann-Feynman : -0.131865E+00 -0.491082E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638446E-03 0.273286E-03 -0.196087E-02 + Hartree pot. SCF incomplete : 0.276428E-06 -0.588686E-07 -0.116473E-05 + Pulay + GGA : 0.126454E+00 0.479958E-01 -0.144428E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477184E-02 -0.839234E-03 -0.672962E-01 + atom # 325 + Hellmann-Feynman : 0.494443E-01 -0.451869E-01 -0.120602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748408E-06 -0.123779E-04 -0.119209E-04 + Hartree pot. SCF incomplete : -0.687719E-07 0.142328E-06 0.201401E-05 + Pulay + GGA : -0.493182E-01 0.451480E-01 0.120199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.125260E-03 -0.511658E-04 -0.412361E-03 + atom # 326 + Hellmann-Feynman : -0.256717E-01 -0.692077E-01 -0.158249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.717926E-05 0.114637E-05 -0.149380E-02 + Hartree pot. SCF incomplete : -0.103978E-06 0.390295E-09 0.195669E-05 + Pulay + GGA : 0.255529E-01 0.664885E-01 0.131648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.126069E-03 -0.271810E-02 -0.280929E-01 + atom # 327 + Hellmann-Feynman : -0.667698E-01 -0.306561E-01 -0.685934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211359E-05 0.196077E-05 -0.134785E-03 + Hartree pot. SCF incomplete : 0.177857E-06 -0.556395E-07 0.628696E-05 + Pulay + GGA : 0.658021E-01 0.288271E-01 0.655236E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.965401E-03 -0.182717E-02 -0.308264E-01 + atom # 328 + Hellmann-Feynman : 0.400865E-02 -0.357701E-01 0.532610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182650E-04 -0.632809E-05 0.853068E-04 + Hartree pot. SCF incomplete : -0.115105E-06 -0.433103E-06 -0.274143E-06 + Pulay + GGA : -0.383342E-02 0.357268E-01 -0.533559E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.156845E-03 -0.500523E-04 -0.864223E-03 + atom # 329 + Hellmann-Feynman : 0.373637E-02 -0.829374E-02 0.457470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395878E-06 -0.691302E-05 0.210932E-03 + Hartree pot. SCF incomplete : -0.154920E-06 -0.139810E-06 0.986202E-06 + Pulay + GGA : -0.371028E-02 0.826230E-02 -0.457998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.263336E-04 -0.384910E-04 -0.316495E-03 + atom # 330 + Hellmann-Feynman : -0.569655E-01 0.260511E-01 -0.454936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299504E-05 0.421754E-05 -0.112014E-03 + Hartree pot. SCF incomplete : -0.186517E-06 -0.197757E-06 0.996653E-06 + Pulay + GGA : 0.571817E-01 -0.259445E-01 0.453656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.218940E-03 0.110647E-03 -0.139097E-02 + atom # 331 + Hellmann-Feynman : 0.129002E+00 -0.649534E-02 0.608131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964995E-05 0.544151E-05 0.271179E-03 + Hartree pot. SCF incomplete : -0.119148E-06 -0.141563E-05 -0.361530E-05 + Pulay + GGA : -0.128539E+00 0.656215E-02 -0.609496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.472430E-03 0.708391E-04 -0.109802E-02 + atom # 332 + Hellmann-Feynman : -0.838453E-01 0.358847E-01 -0.528801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943362E-05 -0.682339E-05 -0.253600E-03 + Hartree pot. SCF incomplete : 0.163003E-06 -0.813920E-06 -0.471429E-06 + Pulay + GGA : 0.838904E-01 -0.357453E-01 0.527779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : 0.358330E-04 0.131737E-03 -0.127598E-02 + atom # 333 + Hellmann-Feynman : -0.924201E-01 0.637478E-01 0.132997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180112E-04 0.181104E-04 -0.143869E-03 + Hartree pot. SCF incomplete : 0.798164E-06 -0.508102E-06 0.144317E-05 + Pulay + GGA : 0.926511E-01 -0.634126E-01 -0.134217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : 0.213846E-03 0.352804E-03 -0.136236E-02 + atom # 334 + Hellmann-Feynman : 0.110295E+00 0.387489E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705145E-04 0.119349E-03 0.643916E-02 + Hartree pot. SCF incomplete : -0.118913E-05 -0.435525E-06 -0.455551E-05 + Pulay + GGA : -0.110616E+00 -0.380773E-01 0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : -0.393337E-03 0.790515E-03 0.870315E-01 + atom # 335 + Hellmann-Feynman : 0.100733E+00 0.117177E-01 0.242287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.893671E-04 0.628965E-05 0.205433E-02 + Hartree pot. SCF incomplete : 0.777481E-06 -0.289226E-06 -0.274820E-05 + Pulay + GGA : -0.101139E+00 -0.118119E-01 -0.248341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.315248E-03 -0.881655E-04 -0.400229E-02 + atom # 336 + Hellmann-Feynman : 0.930403E-01 0.223090E-01 -0.211279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.367030E-03 -0.129148E-02 -0.695672E-02 + Hartree pot. SCF incomplete : 0.202616E-07 -0.125211E-06 -0.126761E-05 + Pulay + GGA : -0.940628E-01 -0.213831E-01 0.217610E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.138950E-02 -0.365771E-03 0.563579E-01 + atom # 337 + Hellmann-Feynman : -0.828293E-01 -0.250236E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285304E-03 -0.264980E-03 0.523036E-02 + Hartree pot. SCF incomplete : -0.139430E-06 -0.849206E-08 -0.768246E-06 + Pulay + GGA : 0.789816E-01 0.248964E-01 -0.191826E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.356252E-02 -0.392218E-03 -0.506718E-02 + atom # 338 + Hellmann-Feynman : -0.154995E+00 -0.237593E-01 0.144572E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711096E-03 -0.195583E-03 -0.118158E-02 + Hartree pot. SCF incomplete : 0.109659E-06 -0.281665E-06 -0.910846E-06 + Pulay + GGA : 0.148001E+00 0.232055E-01 -0.145186E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.628278E-02 -0.749619E-03 -0.625754E-01 + atom # 339 + Hellmann-Feynman : -0.326626E-02 -0.656345E-01 -0.173838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118098E-05 0.141327E-04 -0.278408E-04 + Hartree pot. SCF incomplete : -0.106325E-06 0.122679E-06 0.209180E-05 + Pulay + GGA : 0.332047E-02 0.655589E-01 0.173049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.552850E-04 -0.613863E-04 -0.814615E-03 + atom # 340 + Hellmann-Feynman : -0.569452E-01 0.132863E-02 -0.208405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261553E-04 0.177648E-04 -0.147877E-02 + Hartree pot. SCF incomplete : 0.162071E-06 0.217208E-06 0.191636E-05 + Pulay + GGA : 0.551650E-01 -0.645013E-03 0.178517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.180616E-02 0.701602E-03 -0.313651E-01 + atom # 341 + Hellmann-Feynman : -0.537927E-01 -0.144330E-01 -0.661383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232343E-04 0.117403E-04 -0.153773E-03 + Hartree pot. SCF incomplete : 0.368901E-06 0.130920E-06 0.577438E-05 + Pulay + GGA : 0.517879E-01 0.138452E-01 0.632430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.202765E-02 -0.575938E-03 -0.291006E-01 + atom # 342 + Hellmann-Feynman : -0.488930E-02 -0.540850E-01 0.428187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537311E-05 0.725824E-05 0.113636E-03 + Hartree pot. SCF incomplete : 0.337519E-06 -0.146449E-06 -0.484071E-06 + Pulay + GGA : 0.504311E-02 0.540325E-01 -0.429621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : 0.159525E-03 -0.453664E-04 -0.132176E-02 + atom # 343 + Hellmann-Feynman : 0.131553E-01 -0.626680E-02 0.445342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132756E-04 0.107240E-04 0.174338E-03 + Hartree pot. SCF incomplete : -0.244570E-06 -0.211976E-07 0.105821E-05 + Pulay + GGA : -0.129765E-01 0.636784E-02 -0.446131E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.191829E-03 0.111743E-03 -0.613313E-03 + atom # 344 + Hellmann-Feynman : 0.159718E-01 -0.689920E-01 -0.486012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.847039E-05 0.129879E-04 -0.114216E-03 + Hartree pot. SCF incomplete : -0.147690E-06 0.157860E-06 0.973785E-06 + Pulay + GGA : -0.156847E-01 0.688727E-01 0.484711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.295398E-03 -0.106182E-03 -0.141414E-02 + atom # 345 + Hellmann-Feynman : 0.745593E-01 -0.114153E-01 0.770286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849945E-05 -0.155008E-04 0.251970E-03 + Hartree pot. SCF incomplete : -0.241268E-06 -0.287418E-06 -0.398255E-05 + Pulay + GGA : -0.746594E-01 0.115754E-01 -0.771458E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.108936E-03 0.144344E-03 -0.923262E-03 + atom # 346 + Hellmann-Feynman : -0.545408E-01 -0.185296E-01 -0.484808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640106E-05 0.316984E-05 -0.224412E-03 + Hartree pot. SCF incomplete : 0.389171E-06 -0.721564E-06 -0.679153E-07 + Pulay + GGA : 0.547078E-01 0.188039E-01 0.483439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : 0.173699E-03 0.276744E-03 -0.159339E-02 + atom # 347 + Hellmann-Feynman : 0.115659E-01 -0.336970E-01 0.164757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165375E-04 0.606290E-05 -0.183497E-03 + Hartree pot. SCF incomplete : 0.135275E-05 -0.678985E-06 0.428224E-06 + Pulay + GGA : -0.116004E-01 0.339312E-01 -0.165207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.496236E-04 0.239590E-03 -0.632767E-03 + atom # 348 + Hellmann-Feynman : 0.122107E+00 -0.575710E-01 -0.142181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192750E-04 -0.152035E-02 0.912692E-02 + Hartree pot. SCF incomplete : -0.287873E-05 0.918363E-06 -0.375322E-05 + Pulay + GGA : -0.122362E+00 0.597174E-01 0.142957E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.238605E-03 0.626986E-03 0.867598E-01 + atom # 349 + Hellmann-Feynman : 0.206026E+00 0.569447E-02 0.274873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135952E-06 0.250893E-04 0.186187E-02 + Hartree pot. SCF incomplete : 0.163373E-05 -0.670217E-06 -0.337388E-05 + Pulay + GGA : -0.205832E+00 -0.518503E-02 -0.278870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.195442E-03 0.533865E-03 -0.213896E-02 + atom # 350 + Hellmann-Feynman : 0.256855E+00 -0.329299E-01 -0.197653E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435974E-03 -0.199782E-02 -0.848133E-02 + Hartree pot. SCF incomplete : -0.567524E-05 0.134071E-05 -0.427317E-05 + Pulay + GGA : -0.256641E+00 0.354517E-01 0.204414E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.644580E-03 0.525272E-03 0.591241E-01 + atom # 351 + Hellmann-Feynman : 0.649146E-02 -0.362051E-02 0.182033E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138342E-03 -0.985712E-04 0.544454E-02 + Hartree pot. SCF incomplete : 0.131210E-06 -0.774206E-07 -0.582516E-06 + Pulay + GGA : -0.755875E-02 0.423531E-02 -0.182992E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.928817E-03 0.516146E-03 -0.414186E-02 + atom # 352 + Hellmann-Feynman : -0.833164E-01 0.481720E-01 0.144558E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428209E-03 -0.287760E-03 -0.225999E-02 + Hartree pot. SCF incomplete : -0.187484E-06 0.107823E-06 -0.149135E-05 + Pulay + GGA : 0.793060E-01 -0.458549E-01 -0.145165E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.358231E-02 0.202935E-02 -0.630015E-01 + atom # 353 + Hellmann-Feynman : 0.960492E-03 -0.559416E-03 -0.133813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229335E-05 0.170131E-05 -0.330440E-05 + Hartree pot. SCF incomplete : -0.677534E-07 0.402432E-07 0.233652E-05 + Pulay + GGA : -0.983953E-03 0.576081E-03 0.133139E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.258226E-04 0.184058E-04 -0.675695E-03 + atom # 354 + Hellmann-Feynman : -0.453346E-01 -0.354850E-01 -0.240464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114622E-04 -0.156429E-04 -0.146538E-02 + Hartree pot. SCF incomplete : 0.288696E-06 -0.435540E-06 0.193173E-05 + Pulay + GGA : 0.429216E-01 0.342323E-01 0.210564E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.240127E-02 -0.126870E-02 -0.313628E-01 + atom # 355 + Hellmann-Feynman : 0.298352E-01 -0.172967E-01 -0.658227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921974E-05 -0.484009E-05 -0.161213E-03 + Hartree pot. SCF incomplete : 0.200656E-06 -0.119584E-06 0.554926E-05 + Pulay + GGA : -0.293991E-01 0.170132E-01 0.628845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.445481E-03 -0.288421E-03 -0.295379E-01 + atom # 356 + Hellmann-Feynman : 0.814862E-01 -0.469740E-01 0.424427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.673493E-05 -0.448253E-05 0.657495E-04 + Hartree pot. SCF incomplete : 0.209311E-06 -0.120485E-06 -0.214395E-06 + Pulay + GGA : -0.813703E-01 0.469190E-01 -0.426505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.122913E-03 -0.596075E-04 -0.201293E-02 + atom # 357 + Hellmann-Feynman : -0.256372E-03 -0.422873E-01 0.461924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961832E-05 -0.131468E-04 0.185007E-03 + Hartree pot. SCF incomplete : 0.736373E-07 0.623463E-07 0.134343E-05 + Pulay + GGA : 0.251062E-03 0.421801E-01 -0.463013E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.438182E-05 -0.120359E-03 -0.902271E-03 + atom # 358 + Hellmann-Feynman : -0.789380E-02 0.447025E-02 -0.391122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155528E-04 -0.959960E-05 -0.108046E-03 + Hartree pot. SCF incomplete : 0.167269E-06 -0.105162E-06 0.131891E-05 + Pulay + GGA : 0.794556E-02 -0.449168E-02 0.389141E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : 0.674786E-04 -0.311312E-04 -0.208804E-02 + atom # 359 + Hellmann-Feynman : -0.774073E-02 0.438862E-02 0.621784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406578E-05 -0.188800E-06 0.358561E-03 + Hartree pot. SCF incomplete : -0.399219E-06 0.227268E-06 -0.183879E-05 + Pulay + GGA : 0.760163E-02 -0.430763E-02 -0.624043E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.135428E-03 0.810291E-04 -0.190178E-02 + atom # 360 + Hellmann-Feynman : -0.420955E-02 -0.278817E-01 -0.419006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114041E-04 0.856865E-05 -0.230178E-03 + Hartree pot. SCF incomplete : 0.472617E-06 -0.407746E-06 -0.573780E-06 + Pulay + GGA : 0.410347E-02 0.279095E-01 0.416631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.942065E-04 0.359359E-04 -0.260655E-02 + atom # 361 + Hellmann-Feynman : 0.357733E-01 -0.206634E-01 0.119306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102127E-04 -0.655758E-05 -0.197708E-03 + Hartree pot. SCF incomplete : 0.451260E-06 -0.260295E-06 -0.400225E-06 + Pulay + GGA : -0.357678E-01 0.206728E-01 -0.121023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.161372E-04 0.259134E-05 -0.191461E-02 + atom # 362 + Hellmann-Feynman : 0.803706E-01 -0.466345E-01 -0.144530E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391007E-03 -0.187167E-03 0.570844E-02 + Hartree pot. SCF incomplete : -0.107618E-05 0.639986E-06 -0.414426E-05 + Pulay + GGA : -0.808644E-01 0.469096E-01 0.145335E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : -0.103827E-03 0.884931E-04 0.862503E-01 + atom # 363 + Hellmann-Feynman : 0.584170E-01 -0.341045E-01 0.239500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514109E-04 0.212406E-04 0.203807E-02 + Hartree pot. SCF incomplete : -0.163998E-06 -0.154353E-06 -0.314694E-05 + Pulay + GGA : -0.584228E-01 0.341123E-01 -0.245837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.454484E-04 0.288218E-04 -0.430294E-02 + atom # 364 + Hellmann-Feynman : 0.388356E-01 -0.227072E-01 -0.184333E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112180E-02 -0.624558E-03 -0.743667E-02 + Hartree pot. SCF incomplete : 0.219495E-06 -0.127358E-06 -0.148637E-05 + Pulay + GGA : -0.399367E-01 0.233318E-01 0.190765E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.208419E-04 -0.774547E-07 0.568813E-01 + atom # 365 + Hellmann-Feynman : 0.975388E-05 0.766874E-02 0.182028E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105942E-07 0.141024E-03 0.544469E-02 + Hartree pot. SCF incomplete : -0.462209E-09 0.153468E-06 -0.584041E-06 + Pulay + GGA : -0.949602E-05 -0.890440E-02 -0.182987E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.246795E-06 -0.109448E-02 -0.414471E-02 + atom # 366 + Hellmann-Feynman : 0.271217E-01 0.157263E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204238E-03 0.767809E-04 -0.296275E-02 + Hartree pot. SCF incomplete : -0.142630E-06 -0.835152E-07 -0.104773E-05 + Pulay + GGA : -0.268570E-01 -0.155767E-01 -0.145003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.468739E-03 0.226353E-03 -0.643085E-01 + atom # 367 + Hellmann-Feynman : -0.931813E-05 0.108987E-02 -0.133724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.795117E-08 -0.185827E-05 -0.323485E-05 + Hartree pot. SCF incomplete : -0.108679E-08 -0.805474E-07 0.233850E-05 + Pulay + GGA : 0.940688E-05 -0.111460E-02 0.133053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.797132E-07 -0.266701E-04 -0.671679E-03 + atom # 368 + Hellmann-Feynman : 0.620568E-05 0.488933E-04 -0.234295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391232E-08 0.969946E-07 -0.145072E-02 + Hartree pot. SCF incomplete : -0.271010E-09 0.739427E-09 0.206712E-05 + Pulay + GGA : -0.707003E-05 -0.900037E-04 0.207451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.868525E-06 -0.410126E-04 -0.282927E-01 + atom # 369 + Hellmann-Feynman : 0.552879E-01 0.319042E-01 -0.630841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229886E-05 -0.662102E-06 -0.168578E-03 + Hartree pot. SCF incomplete : -0.105966E-06 -0.644174E-07 0.564174E-05 + Pulay + GGA : -0.543674E-01 -0.314012E-01 0.605827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.918029E-03 0.502340E-03 -0.251771E-01 + atom # 370 + Hellmann-Feynman : 0.169710E-05 0.940884E-01 0.424438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241910E-07 0.798149E-05 0.662729E-04 + Hartree pot. SCF incomplete : 0.101890E-08 0.237214E-06 -0.209021E-06 + Pulay + GGA : -0.255943E-05 -0.939368E-01 -0.426514E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.885509E-06 0.159814E-03 -0.200923E-02 + atom # 371 + Hellmann-Feynman : 0.833861E-05 0.562847E-04 0.357615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.745612E-08 0.298247E-06 0.177511E-03 + Hartree pot. SCF incomplete : 0.203642E-09 0.330957E-08 0.162591E-05 + Pulay + GGA : -0.862617E-05 -0.490190E-04 -0.358923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.279901E-06 0.756717E-05 -0.112955E-02 + atom # 372 + Hellmann-Feynman : 0.156119E-01 0.905939E-02 -0.384923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.999511E-05 -0.590466E-05 -0.122284E-03 + Hartree pot. SCF incomplete : 0.807349E-07 0.421002E-07 0.169598E-05 + Pulay + GGA : -0.155902E-01 -0.903448E-02 0.382656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : 0.118194E-04 0.190481E-04 -0.238803E-02 + atom # 373 + Hellmann-Feynman : 0.346297E-05 -0.894697E-02 0.621708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603820E-08 0.473220E-05 0.357531E-03 + Hartree pot. SCF incomplete : -0.241465E-08 -0.459757E-06 -0.184589E-05 + Pulay + GGA : -0.206372E-05 0.882020E-02 -0.623971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.140288E-05 -0.122495E-03 -0.190731E-02 + atom # 374 + Hellmann-Feynman : -0.203920E-04 -0.202824E-04 -0.382708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378126E-07 -0.670538E-06 -0.214094E-03 + Hartree pot. SCF incomplete : -0.695590E-09 -0.362307E-08 -0.321757E-06 + Pulay + GGA : 0.202521E-04 0.386883E-04 0.380109E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.178444E-06 0.177317E-04 -0.281397E-02 + atom # 375 + Hellmann-Feynman : 0.231897E-01 0.133091E-01 0.126225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122841E-04 -0.788933E-05 -0.139378E-03 + Hartree pot. SCF incomplete : 0.229687E-06 0.135481E-06 0.512473E-06 + Pulay + GGA : -0.231872E-01 -0.132898E-01 -0.128267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.960131E-05 0.115568E-04 -0.218069E-02 + atom # 376 + Hellmann-Feynman : -0.112189E-03 0.928377E-01 -0.144532E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.600512E-07 0.493813E-03 0.570960E-02 + Hartree pot. SCF incomplete : -0.494089E-08 -0.120162E-05 -0.415154E-05 + Pulay + GGA : 0.473193E-04 -0.933370E-01 0.145338E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.648145E-04 -0.672525E-05 0.862290E-01 + atom # 377 + Hellmann-Feynman : -0.258846E-05 -0.164367E-03 0.328005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140766E-06 0.265585E-05 0.207847E-02 + Hartree pot. SCF incomplete : 0.887155E-10 -0.558283E-08 -0.264619E-05 + Pulay + GGA : 0.310674E-05 0.174307E-03 -0.334526E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : 0.377602E-06 0.125896E-04 -0.444568E-02 + atom # 378 + Hellmann-Feynman : 0.100020E-01 0.550074E-02 -0.180014E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186314E-03 0.123893E-03 -0.649946E-02 + Hartree pot. SCF incomplete : 0.677699E-06 0.390587E-06 -0.100668E-05 + Pulay + GGA : -0.100416E-01 -0.557553E-02 0.186210E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.147319E-03 0.494965E-04 0.554609E-01 + atom # 379 + Hellmann-Feynman : -0.632227E-01 -0.589506E-01 0.190804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706352E-04 0.351238E-03 0.523001E-02 + Hartree pot. SCF incomplete : -0.771259E-07 -0.115209E-06 -0.766367E-06 + Pulay + GGA : 0.611891E-01 0.556791E-01 -0.191833E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.210428E-02 -0.292042E-02 -0.506757E-02 + atom # 380 + Hellmann-Feynman : -0.201119E-04 -0.959755E-01 0.144559E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192304E-07 0.453335E-03 -0.225973E-02 + Hartree pot. SCF incomplete : -0.457863E-10 -0.217448E-06 -0.148906E-05 + Pulay + GGA : 0.202092E-04 0.913405E-01 -0.145167E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.116459E-06 -0.418190E-02 -0.629942E-01 + atom # 381 + Hellmann-Feynman : -0.585725E-01 0.300165E-01 -0.173817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124675E-04 -0.472922E-05 -0.276887E-04 + Hartree pot. SCF incomplete : 0.499848E-07 -0.156912E-06 0.209357E-05 + Pulay + GGA : 0.585327E-01 -0.299310E-01 0.173032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : -0.272439E-04 0.806389E-04 -0.810023E-03 + atom # 382 + Hellmann-Feynman : -0.533936E-01 -0.214872E-01 -0.240501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778640E-05 0.178894E-04 -0.146513E-02 + Hartree pot. SCF incomplete : -0.231815E-06 0.467243E-06 0.193225E-05 + Pulay + GGA : 0.511374E-01 0.199611E-01 0.210599E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.226429E-02 -0.150773E-02 -0.313646E-01 + atom # 383 + Hellmann-Feynman : -0.162786E-04 0.345327E-01 -0.658279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706422E-08 0.114707E-04 -0.160809E-03 + Hartree pot. SCF incomplete : 0.301218E-09 0.230539E-06 0.554888E-05 + Pulay + GGA : 0.155845E-04 -0.340537E-01 0.628892E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.700814E-06 0.490760E-03 -0.295425E-01 + atom # 384 + Hellmann-Feynman : -0.493547E-01 0.228221E-01 0.428161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923006E-05 0.200700E-05 0.114753E-03 + Hartree pot. SCF incomplete : 0.353618E-07 0.365685E-06 -0.476717E-06 + Pulay + GGA : 0.493837E-01 -0.226419E-01 -0.429584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.382608E-04 0.182564E-03 -0.130912E-02 + atom # 385 + Hellmann-Feynman : -0.367954E-01 0.209537E-01 0.461900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.666775E-05 0.155311E-04 0.185267E-03 + Hartree pot. SCF incomplete : 0.902449E-07 0.325392E-07 0.134109E-05 + Pulay + GGA : 0.366969E-01 -0.208960E-01 -0.462987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.105127E-03 0.732424E-04 -0.900131E-03 + atom # 386 + Hellmann-Feynman : -0.194288E-04 -0.912632E-02 -0.391154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.975740E-08 0.187879E-04 -0.107244E-03 + Hartree pot. SCF incomplete : -0.120373E-08 0.191671E-06 0.132032E-05 + Pulay + GGA : 0.193627E-04 0.919408E-02 0.389175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.770904E-07 0.867442E-04 -0.208456E-02 + atom # 387 + Hellmann-Feynman : 0.274030E-01 0.702647E-01 0.770267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191965E-04 0.933081E-06 0.251089E-03 + Hartree pot. SCF incomplete : -0.374188E-06 -0.688181E-07 -0.399530E-05 + Pulay + GGA : -0.273094E-01 -0.703675E-01 -0.771459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.739920E-04 -0.101944E-03 -0.944046E-03 + atom # 388 + Hellmann-Feynman : -0.263301E-01 0.103772E-01 -0.418987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135266E-04 0.491217E-05 -0.230363E-03 + Hartree pot. SCF incomplete : -0.118401E-06 0.615390E-06 -0.561982E-06 + Pulay + GGA : 0.262933E-01 -0.104488E-01 0.416609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.233865E-04 -0.660911E-04 -0.260858E-02 + atom # 389 + Hellmann-Feynman : -0.663127E-05 0.413406E-01 0.119304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.347355E-07 0.112395E-04 -0.197409E-03 + Hartree pot. SCF incomplete : -0.640719E-09 0.529624E-06 -0.398407E-06 + Pulay + GGA : 0.630732E-05 -0.412845E-01 -0.121030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.359330E-06 0.678972E-04 -0.192322E-02 + atom # 390 + Hellmann-Feynman : 0.114332E-01 0.134578E+00 -0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135550E-02 0.858666E-03 0.915401E-02 + Hartree pot. SCF incomplete : -0.652165E-06 -0.296374E-05 -0.373494E-05 + Pulay + GGA : -0.972275E-02 -0.135901E+00 0.142961E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.354302E-03 -0.467421E-03 0.866930E-01 + atom # 391 + Hellmann-Feynman : -0.123762E-03 0.673655E-01 0.239506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397975E-04 0.351170E-04 0.203613E-02 + Hartree pot. SCF incomplete : -0.213999E-06 -0.659520E-07 -0.314069E-05 + Pulay + GGA : 0.122714E-03 -0.673394E-01 -0.245861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.385352E-04 0.611303E-04 -0.432161E-02 + atom # 392 + Hellmann-Feynman : 0.959623E-04 0.445010E-01 -0.184340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.478069E-06 0.130420E-02 -0.743598E-02 + Hartree pot. SCF incomplete : 0.348881E-08 0.297166E-06 -0.143518E-05 + Pulay + GGA : -0.654830E-04 -0.458313E-01 0.190774E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.309609E-04 -0.258643E-04 0.569044E-01 + atom # 393 + Hellmann-Feynman : -0.441777E-01 -0.146510E+00 0.198015E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940041E-04 0.254219E-03 0.488010E-02 + Hartree pot. SCF incomplete : -0.224710E-06 -0.398651E-07 -0.159324E-05 + Pulay + GGA : 0.419629E-01 0.140280E+00 -0.198923E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.212094E-02 -0.597534E-02 -0.420599E-02 + atom # 394 + Hellmann-Feynman : -0.980969E-01 -0.122218E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221683E-03 0.651884E-03 -0.118157E-02 + Hartree pot. SCF incomplete : -0.187343E-06 0.236529E-06 -0.911732E-06 + Pulay + GGA : 0.941227E-01 0.116430E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.375272E-02 -0.513658E-02 -0.625830E-01 + atom # 395 + Hellmann-Feynman : 0.571676E-01 -0.488461E-01 -0.770990E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259646E-04 0.343638E-05 -0.315086E-04 + Hartree pot. SCF incomplete : -0.429552E-07 -0.613636E-07 0.218177E-05 + Pulay + GGA : -0.570437E-01 0.488579E-01 0.766195E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.978705E-04 0.152044E-04 -0.508839E-03 + atom # 396 + Hellmann-Feynman : -0.272431E-01 -0.499152E-01 -0.208391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223975E-05 -0.314313E-04 -0.147859E-02 + Hartree pot. SCF incomplete : 0.271272E-06 0.341001E-07 0.191586E-05 + Pulay + GGA : 0.269858E-01 0.479719E-01 0.178502E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.254701E-03 -0.197467E-02 -0.313651E-01 + atom # 397 + Hellmann-Feynman : -0.393702E-01 -0.393714E-01 -0.661437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187356E-05 -0.247347E-04 -0.153215E-03 + Hartree pot. SCF incomplete : 0.299081E-06 0.252697E-06 0.577435E-05 + Pulay + GGA : 0.378843E-01 0.378870E-01 0.632480E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.148753E-02 -0.150891E-02 -0.291045E-01 + atom # 398 + Hellmann-Feynman : 0.918786E-01 -0.190822E-01 0.495967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.477453E-06 0.573585E-05 0.111542E-03 + Hartree pot. SCF incomplete : -0.391065E-06 -0.777695E-07 -0.478933E-06 + Pulay + GGA : -0.914532E-01 0.193672E-01 -0.496201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.424586E-03 0.290653E-03 -0.122428E-03 + atom # 399 + Hellmann-Feynman : 0.119680E-02 0.146047E-01 0.445327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155924E-04 0.729030E-05 0.174540E-03 + Hartree pot. SCF incomplete : -0.141376E-06 -0.202282E-06 0.105260E-05 + Pulay + GGA : -0.101919E-02 -0.144953E-01 -0.446112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.193062E-03 0.116436E-03 -0.609662E-03 + atom # 400 + Hellmann-Feynman : -0.518678E-01 0.484145E-01 -0.485939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154795E-04 0.184607E-05 -0.113324E-03 + Hartree pot. SCF incomplete : 0.622848E-07 -0.209464E-06 0.972353E-06 + Pulay + GGA : 0.519079E-01 -0.481002E-01 0.484646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : 0.556740E-04 0.316026E-03 -0.140488E-02 + atom # 401 + Hellmann-Feynman : -0.657373E-01 0.730277E-01 0.795136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166040E-04 0.843540E-05 0.332485E-03 + Hartree pot. SCF incomplete : 0.113813E-05 0.218458E-05 0.408341E-06 + Pulay + GGA : 0.652423E-01 -0.736437E-01 -0.796839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.477244E-03 -0.605440E-03 -0.137060E-02 + atom # 402 + Hellmann-Feynman : -0.432444E-01 -0.378634E-01 -0.484864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687271E-05 0.373550E-05 -0.223839E-03 + Hartree pot. SCF incomplete : -0.430488E-06 0.696985E-06 -0.477272E-07 + Pulay + GGA : 0.435704E-01 0.378927E-01 0.483510E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.332424E-03 0.337388E-04 -0.157729E-02 + atom # 403 + Hellmann-Feynman : -0.234505E-01 0.269934E-01 0.164752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166702E-05 -0.168937E-04 -0.181839E-03 + Hartree pot. SCF incomplete : 0.853690E-07 0.151245E-05 0.430444E-06 + Pulay + GGA : 0.236362E-01 -0.271206E-01 -0.165195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : 0.184068E-03 -0.142561E-03 -0.624300E-03 + atom # 404 + Hellmann-Feynman : 0.235546E+00 0.383046E+00 -0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466042E-03 0.214855E-02 0.468937E-02 + Hartree pot. SCF incomplete : 0.223194E-05 0.598148E-06 0.203723E-05 + Pulay + GGA : -0.241571E+00 -0.392615E+00 0.146297E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.648860E-02 -0.741999E-02 0.802353E-01 + atom # 405 + Hellmann-Feynman : 0.108023E+00 0.175553E+00 0.274903E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182699E-04 -0.137742E-04 0.185916E-02 + Hartree pot. SCF incomplete : 0.226007E-06 0.175658E-05 -0.337919E-05 + Pulay + GGA : -0.107480E+00 -0.175604E+00 -0.278943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.561230E-03 -0.632758E-04 -0.218384E-02 + atom # 406 + Hellmann-Feynman : 0.100233E+00 0.238575E+00 -0.197663E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154727E-02 0.140264E-02 -0.852004E-02 + Hartree pot. SCF incomplete : -0.167319E-05 -0.560370E-05 -0.433610E-05 + Pulay + GGA : -0.978703E-01 -0.239685E+00 0.204430E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.813362E-03 0.286884E-03 0.591443E-01 + atom # 407 + Hellmann-Feynman : -0.149153E+00 0.351954E-01 0.198006E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283659E-03 -0.741440E-04 0.488026E-02 + Hartree pot. SCF incomplete : -0.148311E-06 -0.176208E-06 -0.159614E-05 + Pulay + GGA : 0.142652E+00 -0.340040E-01 -0.198914E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.621744E-02 0.111711E-02 -0.420624E-02 + atom # 408 + Hellmann-Feynman : -0.108842E+00 -0.627505E-01 0.144091E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599859E-03 0.305367E-03 -0.966997E-03 + Hartree pot. SCF incomplete : -0.182421E-06 -0.104932E-06 -0.137955E-05 + Pulay + GGA : 0.103406E+00 0.596061E-01 -0.144694E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.483613E-02 -0.283920E-02 -0.612293E-01 + atom # 409 + Hellmann-Feynman : -0.137118E-01 0.738935E-01 -0.770588E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108502E-04 -0.231533E-04 -0.317001E-04 + Hartree pot. SCF incomplete : -0.734103E-07 -0.675203E-08 0.218248E-05 + Pulay + GGA : 0.137844E-01 -0.737922E-01 0.765795E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.617036E-04 0.781665E-04 -0.508824E-03 + atom # 410 + Hellmann-Feynman : -0.120704E+00 -0.697358E-01 -0.211724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112106E-05 -0.582702E-06 -0.149791E-02 + Hartree pot. SCF incomplete : 0.139619E-06 0.800091E-07 0.209496E-05 + Pulay + GGA : 0.116998E+00 0.675531E-01 0.180299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.370781E-02 -0.218317E-02 -0.329206E-01 + atom # 411 + Hellmann-Feynman : -0.319151E-02 -0.190011E-02 -0.660995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160849E-04 -0.866063E-05 -0.149329E-03 + Hartree pot. SCF incomplete : 0.167366E-06 0.953859E-07 0.605741E-05 + Pulay + GGA : 0.216112E-02 0.127922E-02 0.629019E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.104631E-02 -0.629453E-03 -0.321188E-01 + atom # 412 + Hellmann-Feynman : 0.293865E-01 0.891675E-01 0.495999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.411988E-05 -0.286418E-05 0.111085E-03 + Hartree pot. SCF incomplete : -0.258707E-06 -0.300336E-06 -0.484128E-06 + Pulay + GGA : -0.289329E-01 -0.889425E-01 -0.496243E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.457534E-03 0.221832E-03 -0.133528E-03 + atom # 413 + Hellmann-Feynman : 0.380931E-02 0.217821E-02 0.449045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327694E-05 0.237297E-05 0.204654E-03 + Hartree pot. SCF incomplete : -0.119210E-06 -0.695614E-07 0.711016E-06 + Pulay + GGA : -0.370148E-02 -0.211439E-02 -0.449623E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.110983E-03 0.661296E-04 -0.372504E-03 + atom # 414 + Hellmann-Feynman : 0.402457E-01 0.232875E-01 -0.503763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911150E-05 0.566234E-05 -0.129084E-03 + Hartree pot. SCF incomplete : -0.508876E-06 -0.294048E-06 0.135423E-05 + Pulay + GGA : -0.400607E-01 -0.231797E-01 0.502833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.193605E-03 0.113102E-03 -0.105818E-02 + atom # 415 + Hellmann-Feynman : 0.303679E-01 -0.935686E-01 0.795199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148476E-04 0.109443E-04 0.331187E-03 + Hartree pot. SCF incomplete : 0.246810E-05 -0.986500E-07 0.408949E-06 + Pulay + GGA : -0.311578E-01 0.934259E-01 -0.796883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.772586E-03 -0.131900E-03 -0.135185E-02 + atom # 416 + Hellmann-Feynman : -0.169117E-01 -0.974092E-02 -0.491111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114229E-04 0.638283E-05 -0.241142E-03 + Hartree pot. SCF incomplete : -0.247292E-06 -0.154747E-06 0.275385E-07 + Pulay + GGA : 0.176554E-01 0.101618E-01 0.490536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.754888E-03 0.427077E-03 -0.816058E-03 + atom # 417 + Hellmann-Feynman : 0.596873E-01 0.344968E-01 0.792150E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168073E-04 0.100255E-04 -0.172547E-03 + Hartree pot. SCF incomplete : 0.644767E-06 0.364831E-06 0.119619E-05 + Pulay + GGA : -0.590719E-01 -0.341605E-01 -0.786450E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : 0.632891E-03 0.346724E-03 0.398671E-03 + atom # 418 + Hellmann-Feynman : 0.449495E+00 0.123476E-01 -0.145536E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156396E-02 -0.140551E-02 0.470569E-02 + Hartree pot. SCF incomplete : 0.165162E-05 0.165093E-05 0.208373E-05 + Pulay + GGA : -0.460684E+00 -0.127181E-01 0.146292E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.962303E-02 -0.177433E-02 0.803097E-01 + atom # 419 + Hellmann-Feynman : 0.917089E-01 0.528465E-01 0.348776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808701E-04 0.470542E-04 0.203170E-02 + Hartree pot. SCF incomplete : 0.299479E-05 0.173204E-05 0.136716E-05 + Pulay + GGA : -0.941477E-01 -0.542466E-01 -0.356184E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.235488E-02 -0.135132E-02 -0.537453E-02 + atom # 420 + Hellmann-Feynman : 0.787375E+00 0.454300E+00 -0.120817E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.892941E-04 0.724170E-04 -0.482099E-02 + Hartree pot. SCF incomplete : 0.241261E-07 -0.708584E-08 0.718599E-05 + Pulay + GGA : -0.792816E+00 -0.457459E+00 0.125962E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.535231E-02 -0.308728E-02 0.466362E-01 + atom # 421 + Hellmann-Feynman : -0.146276E+00 0.845592E-01 0.195769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.324491E-03 -0.206084E-03 0.485805E-02 + Hartree pot. SCF incomplete : 0.294904E-07 -0.159235E-07 -0.734075E-06 + Pulay + GGA : 0.139946E+00 -0.809070E-01 -0.196890E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.600521E-02 0.344610E-02 -0.635511E-02 + atom # 422 + Hellmann-Feynman : -0.885036E-01 0.511464E-01 0.146311E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467328E-03 -0.310675E-03 0.609656E-03 + Hartree pot. SCF incomplete : -0.135002E-06 0.765924E-07 -0.916031E-06 + Pulay + GGA : 0.846436E-01 -0.489198E-01 -0.146881E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.339284E-02 0.191593E-02 -0.563993E-01 + atom # 423 + Hellmann-Feynman : 0.873601E-02 -0.499766E-02 -0.556415E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259640E-04 0.154907E-04 -0.383488E-04 + Hartree pot. SCF incomplete : -0.177463E-06 0.104063E-06 0.218827E-05 + Pulay + GGA : -0.868123E-02 0.496809E-02 0.551797E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.286375E-04 -0.139697E-04 -0.497991E-03 + atom # 424 + Hellmann-Feynman : -0.740020E-01 0.289886E-01 -0.186320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193732E-04 -0.592481E-05 -0.149525E-02 + Hartree pot. SCF incomplete : 0.525157E-06 0.224602E-06 0.190483E-05 + Pulay + GGA : 0.705935E-01 -0.284267E-01 0.154866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.342738E-02 0.556206E-03 -0.329476E-01 + atom # 425 + Hellmann-Feynman : -0.788586E-01 0.454225E-01 -0.720191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.653055E-06 0.208031E-06 -0.158410E-03 + Hartree pot. SCF incomplete : 0.185780E-06 -0.109908E-06 0.527041E-05 + Pulay + GGA : 0.758571E-01 -0.437207E-01 0.686381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.300068E-02 0.170187E-02 -0.339630E-01 + atom # 426 + Hellmann-Feynman : 0.823102E-01 -0.475653E-01 0.515005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.852882E-05 0.491453E-05 0.123022E-03 + Hartree pot. SCF incomplete : 0.287646E-06 -0.165645E-06 -0.541667E-06 + Pulay + GGA : -0.819475E-01 0.473594E-01 -0.515155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.354424E-03 -0.201085E-03 -0.267410E-04 + atom # 427 + Hellmann-Feynman : -0.306755E-01 0.170398E-01 0.491976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369045E-05 0.791589E-05 0.206559E-03 + Hartree pot. SCF incomplete : -0.213231E-06 -0.464239E-07 0.821021E-06 + Pulay + GGA : 0.307438E-01 -0.170727E-01 -0.492480E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.717101E-04 -0.250044E-04 -0.296219E-03 + atom # 428 + Hellmann-Feynman : -0.362440E-01 0.208267E-01 -0.525146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.999600E-05 0.590240E-05 -0.135778E-03 + Hartree pot. SCF incomplete : -0.168947E-06 0.950500E-07 0.130215E-05 + Pulay + GGA : 0.363842E-01 -0.209066E-01 0.524207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.130040E-03 -0.738738E-04 -0.107334E-02 + atom # 429 + Hellmann-Feynman : -0.401957E-01 0.230937E-01 0.814872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258536E-05 0.143343E-05 0.256409E-03 + Hartree pot. SCF incomplete : 0.195328E-05 -0.113167E-05 0.140954E-05 + Pulay + GGA : 0.392659E-01 -0.225510E-01 -0.815399E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.930399E-03 0.543013E-03 -0.269679E-03 + atom # 430 + Hellmann-Feynman : 0.608372E-01 -0.129601E-01 -0.501750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168553E-04 -0.170850E-04 -0.237485E-03 + Hartree pot. SCF incomplete : 0.614819E-06 -0.404456E-06 -0.820529E-06 + Pulay + GGA : -0.604126E-01 0.130585E-01 0.501940E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.442073E-03 0.809267E-04 -0.480642E-04 + atom # 431 + Hellmann-Feynman : -0.387418E-01 0.223612E-01 0.134126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254737E-04 -0.151906E-04 -0.158417E-03 + Hartree pot. SCF incomplete : 0.102399E-05 -0.598560E-06 0.329589E-06 + Pulay + GGA : 0.387348E-01 -0.223508E-01 -0.132413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : 0.194882E-04 -0.539031E-05 0.155532E-02 + atom # 432 + Hellmann-Feynman : 0.100779E+01 -0.581463E+00 -0.136421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542526E-02 -0.309147E-02 0.587517E-02 + Hartree pot. SCF incomplete : 0.143279E-05 -0.808138E-06 -0.110221E-05 + Pulay + GGA : -0.101860E+01 0.587699E+00 0.137193E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.537849E-02 0.314333E-02 0.829917E-01 + atom # 433 + Hellmann-Feynman : -0.264649E+00 -0.812794E-01 0.241360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112030E-03 -0.171294E-03 0.202676E-02 + Hartree pot. SCF incomplete : 0.108275E-05 0.359446E-06 -0.118519E-05 + Pulay + GGA : 0.261740E+00 0.809509E-01 -0.248792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.302009E-02 -0.499439E-03 -0.540647E-02 + atom # 434 + Hellmann-Feynman : 0.821425E-01 -0.475707E-01 -0.249046E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136973E-02 -0.780803E-03 -0.127757E-01 + Hartree pot. SCF incomplete : 0.252470E-05 -0.148035E-05 0.214070E-04 + Pulay + GGA : -0.881011E-01 0.510116E-01 0.253705E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.458643E-02 0.265862E-02 0.338410E-01 + atom # 435 + Hellmann-Feynman : -0.196387E-01 0.844502E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356058E-03 -0.142841E-03 0.523007E-02 + Hartree pot. SCF incomplete : -0.612816E-07 0.124710E-06 -0.766590E-06 + Pulay + GGA : 0.178233E-01 -0.810565E-01 -0.191826E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.145947E-02 0.325104E-02 -0.506911E-02 + atom # 436 + Hellmann-Feynman : -0.569142E-01 0.146180E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489416E-03 -0.578818E-03 -0.118161E-02 + Hartree pot. SCF incomplete : 0.297162E-06 0.441589E-07 -0.913529E-06 + Pulay + GGA : 0.538938E-01 -0.139845E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.253074E-02 0.575598E-02 -0.625821E-01 + atom # 437 + Hellmann-Feynman : 0.552261E-01 0.356222E-01 -0.173908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112355E-04 -0.726113E-05 -0.278623E-04 + Hartree pot. SCF incomplete : -0.159599E-06 0.305775E-07 0.209171E-05 + Pulay + GGA : -0.551322E-01 -0.356270E-01 0.173119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.825197E-04 -0.120157E-04 -0.814246E-03 + atom # 438 + Hellmann-Feynman : -0.121502E-01 0.695476E-02 -0.161468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280795E-04 0.161878E-04 -0.148162E-02 + Hartree pot. SCF incomplete : 0.363874E-06 -0.211186E-06 0.135861E-05 + Pulay + GGA : 0.116223E-01 -0.669433E-02 0.134335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.555636E-03 0.276399E-03 -0.286137E-01 + atom # 439 + Hellmann-Feynman : -0.144417E-01 0.537425E-01 -0.661384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213677E-04 0.150476E-04 -0.153824E-03 + Hartree pot. SCF incomplete : 0.697364E-07 -0.389395E-06 0.577411E-05 + Pulay + GGA : 0.139226E-01 -0.517565E-01 0.632429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.540317E-03 0.200065E-02 -0.291030E-01 + atom # 440 + Hellmann-Feynman : 0.443577E-01 0.313181E-01 0.428172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395261E-05 -0.912346E-05 0.113720E-03 + Hartree pot. SCF incomplete : 0.294741E-06 -0.220591E-06 -0.485015E-06 + Pulay + GGA : -0.442269E-01 -0.314050E-01 -0.429602E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : 0.127079E-03 -0.962789E-04 -0.131629E-02 + atom # 441 + Hellmann-Feynman : 0.308803E-01 -0.178779E-01 0.506239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123078E-04 -0.722087E-05 0.196479E-03 + Hartree pot. SCF incomplete : -0.137749E-06 0.794504E-07 0.831372E-06 + Pulay + GGA : -0.308213E-01 0.178478E-01 -0.507073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.712419E-04 -0.372379E-04 -0.636604E-03 + atom # 442 + Hellmann-Feynman : 0.677597E-01 0.205858E-01 -0.485873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705591E-05 -0.145795E-04 -0.114302E-03 + Hartree pot. SCF incomplete : -0.208565E-06 0.438176E-07 0.973965E-06 + Pulay + GGA : -0.675111E-01 -0.207646E-01 0.484571E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.241413E-03 -0.193320E-03 -0.141584E-02 + atom # 443 + Hellmann-Feynman : 0.471899E-01 -0.588751E-01 0.770290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102789E-04 0.163848E-04 0.252523E-03 + Hartree pot. SCF incomplete : 0.126105E-06 0.355198E-06 -0.399185E-05 + Pulay + GGA : -0.473648E-01 0.588905E-01 -0.771462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.164538E-03 0.321109E-04 -0.923777E-03 + atom # 444 + Hellmann-Feynman : -0.111528E-01 0.637168E-02 -0.501225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144319E-04 0.715782E-05 -0.221997E-03 + Hartree pot. SCF incomplete : 0.963851E-06 -0.553859E-06 -0.407362E-06 + Pulay + GGA : 0.111547E-01 -0.635683E-02 0.499754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.115089E-04 0.214550E-04 -0.169337E-02 + atom # 445 + Hellmann-Feynman : 0.350149E-01 0.678111E-02 0.164783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150790E-04 0.991348E-05 -0.182671E-03 + Hartree pot. SCF incomplete : 0.127044E-05 -0.821893E-06 0.424498E-06 + Pulay + GGA : -0.352211E-01 -0.684365E-02 -0.165236E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.220044E-03 -0.534488E-04 -0.634624E-03 + atom # 446 + Hellmann-Feynman : 0.110733E+00 -0.773177E-01 -0.142179E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136074E-02 0.805650E-03 0.912439E-02 + Hartree pot. SCF incomplete : -0.223043E-05 0.204521E-05 -0.374947E-05 + Pulay + GGA : -0.112735E+00 0.764455E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.643133E-03 -0.644693E-04 0.867600E-01 + atom # 447 + Hellmann-Feynman : 0.159814E+00 -0.923966E-01 0.221844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229495E-03 0.133391E-03 0.175546E-02 + Hartree pot. SCF incomplete : 0.833598E-06 -0.496620E-06 -0.404286E-05 + Pulay + GGA : -0.159575E+00 0.922622E-01 -0.225140E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.103598E-04 -0.148356E-05 -0.154434E-02 + atom # 448 + Hellmann-Feynman : 0.156824E+00 -0.206041E+00 -0.197687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196120E-02 0.636986E-03 -0.848528E-02 + Hartree pot. SCF incomplete : -0.404980E-05 0.421791E-05 -0.428071E-05 + Pulay + GGA : -0.158902E+00 0.204606E+00 0.204448E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.121650E-03 -0.794077E-03 0.591157E-01 + atom # 449 + Hellmann-Feynman : 0.555449E-01 0.322350E-01 0.201183E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130335E-03 0.565177E-04 0.539484E-02 + Hartree pot. SCF incomplete : 0.246447E-06 0.141494E-06 -0.242405E-06 + Pulay + GGA : -0.534508E-01 -0.310295E-01 -0.201724E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.222465E-02 0.126220E-02 -0.127232E-04 + atom # 450 + Hellmann-Feynman : -0.850706E-01 0.137469E+00 0.142257E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200764E-03 -0.327478E-03 -0.268444E-02 + Hartree pot. SCF incomplete : 0.241679E-07 0.257770E-06 -0.780303E-06 + Pulay + GGA : 0.817278E-01 -0.133177E+00 -0.142967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.314204E-02 0.396428E-02 -0.737513E-01 + atom # 451 + Hellmann-Feynman : 0.528888E-01 0.305459E-01 -0.162768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348145E-05 0.295376E-05 -0.137036E-04 + Hartree pot. SCF incomplete : -0.210727E-06 -0.124680E-06 0.209099E-05 + Pulay + GGA : -0.526936E-01 -0.304310E-01 0.162023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.198488E-03 0.117754E-03 -0.756774E-03 + atom # 452 + Hellmann-Feynman : 0.801010E-02 0.570639E-01 -0.240380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192364E-04 -0.207288E-05 -0.146521E-02 + Hartree pot. SCF incomplete : 0.519942E-06 -0.331398E-07 0.193348E-05 + Pulay + GGA : -0.817012E-02 -0.544095E-01 0.210482E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.140271E-03 0.265232E-02 -0.313607E-01 + atom # 453 + Hellmann-Feynman : 0.261445E-01 0.157283E-01 -0.653453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156798E-05 0.493170E-05 -0.153933E-03 + Hartree pot. SCF incomplete : 0.845729E-07 0.233373E-06 0.577618E-05 + Pulay + GGA : -0.254107E-01 -0.152729E-01 0.627425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.735448E-03 0.460556E-03 -0.261766E-01 + atom # 454 + Hellmann-Feynman : 0.553853E-01 0.320351E-01 0.409688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147278E-04 0.836936E-05 0.598713E-04 + Hartree pot. SCF incomplete : 0.163265E-06 0.929614E-07 0.105314E-06 + Pulay + GGA : -0.553277E-01 -0.319850E-01 -0.411693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.724970E-04 0.585415E-04 -0.194468E-02 + atom # 455 + Hellmann-Feynman : 0.364708E-01 0.214465E-01 0.461859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161236E-04 -0.146530E-05 0.185074E-03 + Hartree pot. SCF incomplete : -0.192925E-07 -0.939850E-07 0.134097E-05 + Pulay + GGA : -0.363764E-01 -0.213796E-01 -0.462948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.110427E-03 0.653537E-04 -0.902491E-03 + atom # 456 + Hellmann-Feynman : 0.589397E-01 -0.376982E-01 -0.414815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251138E-05 -0.206073E-05 -0.117264E-03 + Hartree pot. SCF incomplete : -0.107557E-06 0.258475E-06 0.173302E-05 + Pulay + GGA : -0.587388E-01 0.376331E-01 0.413078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.203376E-03 -0.668704E-04 -0.185245E-02 + atom # 457 + Hellmann-Feynman : -0.283914E-02 -0.166490E-02 0.578794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181782E-04 0.103095E-04 0.363577E-03 + Hartree pot. SCF incomplete : 0.334785E-06 0.198098E-06 -0.213697E-05 + Pulay + GGA : 0.282770E-02 0.168387E-02 -0.580941E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.706988E-05 0.294714E-04 -0.178619E-02 + atom # 458 + Hellmann-Feynman : 0.220311E-01 0.176458E-01 -0.419027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.219070E-05 -0.157117E-04 -0.230243E-03 + Hartree pot. SCF incomplete : 0.591236E-06 -0.201130E-06 -0.567740E-06 + Pulay + GGA : -0.220963E-01 -0.175493E-01 0.416647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.668213E-04 0.806341E-04 -0.261087E-02 + atom # 459 + Hellmann-Feynman : 0.296773E-01 -0.159647E-01 0.201802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160716E-04 0.113436E-04 -0.160310E-03 + Hartree pot. SCF incomplete : 0.803366E-06 0.559452E-06 -0.470908E-06 + Pulay + GGA : -0.296687E-01 0.158940E-01 -0.203216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.255624E-04 -0.588053E-04 -0.157460E-02 + atom # 460 + Hellmann-Feynman : 0.109462E+00 0.632096E-01 -0.142646E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199101E-03 0.156262E-03 0.619126E-02 + Hartree pot. SCF incomplete : -0.304371E-06 -0.165999E-06 -0.474889E-05 + Pulay + GGA : -0.110180E+00 -0.635878E-01 0.143453E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.519409E-03 -0.222179E-03 0.868289E-01 + atom # 461 + Hellmann-Feynman : 0.585267E-01 -0.337683E-01 0.239505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113058E-04 -0.515239E-04 0.203738E-02 + Hartree pot. SCF incomplete : 0.476057E-07 0.223538E-06 -0.315009E-05 + Pulay + GGA : -0.585302E-01 0.337786E-01 -0.245840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.778546E-05 -0.410388E-04 -0.430112E-02 + atom # 462 + Hellmann-Feynman : 0.301581E-02 0.189515E-01 -0.189764E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809435E-03 0.373329E-03 -0.658435E-02 + Hartree pot. SCF incomplete : 0.759499E-06 0.412814E-06 -0.869083E-06 + Pulay + GGA : -0.424066E-02 -0.196736E-01 0.196081E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.414664E-03 -0.348343E-03 0.565773E-01 + atom # 463 + Hellmann-Feynman : 0.632212E-01 -0.589550E-01 0.190803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705987E-04 0.351285E-03 0.522996E-02 + Hartree pot. SCF incomplete : 0.772390E-07 -0.115152E-06 -0.766300E-06 + Pulay + GGA : -0.611867E-01 0.556835E-01 -0.191832E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.210526E-02 -0.292031E-02 -0.506835E-02 + atom # 464 + Hellmann-Feynman : 0.763632E-01 -0.142220E+00 0.142258E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147704E-03 0.276077E-03 -0.268456E-02 + Hartree pot. SCF incomplete : 0.236059E-06 -0.108846E-06 -0.780043E-06 + Pulay + GGA : -0.743192E-01 0.137175E+00 -0.142969E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.189646E-02 -0.476853E-02 -0.737438E-01 + atom # 465 + Hellmann-Feynman : 0.585611E-01 0.300192E-01 -0.173815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124622E-04 -0.471984E-05 -0.276829E-04 + Hartree pot. SCF incomplete : -0.505430E-07 -0.157925E-06 0.209243E-05 + Pulay + GGA : -0.585214E-01 -0.299342E-01 0.173031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : 0.271634E-04 0.800765E-04 -0.810558E-03 + atom # 466 + Hellmann-Feynman : 0.533888E-01 -0.215042E-01 -0.240501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.777730E-05 0.178933E-04 -0.146513E-02 + Hartree pot. SCF incomplete : 0.231920E-06 0.467523E-06 0.193212E-05 + Pulay + GGA : -0.511344E-01 0.199781E-01 0.210600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.226244E-02 -0.150776E-02 -0.313640E-01 + atom # 467 + Hellmann-Feynman : 0.266947E-01 0.147866E-01 -0.653557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451212E-05 0.124204E-06 -0.153794E-03 + Hartree pot. SCF incomplete : 0.246616E-06 -0.467385E-07 0.577559E-05 + Pulay + GGA : -0.259052E-01 -0.144208E-01 0.627524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.794223E-03 0.365948E-03 -0.261811E-01 + atom # 468 + Hellmann-Feynman : 0.493450E-01 0.228030E-01 0.428160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924601E-05 0.201188E-05 0.114751E-03 + Hartree pot. SCF incomplete : -0.390250E-07 0.365725E-06 -0.479468E-06 + Pulay + GGA : -0.493733E-01 -0.226238E-01 -0.429582E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.376526E-04 0.181503E-03 -0.130795E-02 + atom # 469 + Hellmann-Feynman : 0.368035E-01 0.209417E-01 0.461871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665604E-05 0.155220E-04 0.185257E-03 + Hartree pot. SCF incomplete : -0.888493E-07 0.310051E-07 0.134013E-05 + Pulay + GGA : -0.367058E-01 -0.208831E-01 -0.462958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.104259E-03 0.741832E-04 -0.900207E-03 + atom # 470 + Hellmann-Feynman : -0.322332E-02 0.699535E-01 -0.414866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200933E-06 0.340232E-05 -0.116417E-03 + Hartree pot. SCF incomplete : 0.174708E-06 -0.226750E-06 0.173345E-05 + Pulay + GGA : 0.325511E-02 -0.697328E-01 0.413131E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.317703E-04 0.223860E-03 -0.185023E-02 + atom # 471 + Hellmann-Feynman : -0.273842E-01 0.702750E-01 0.770270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192223E-04 0.986578E-06 0.251096E-03 + Hartree pot. SCF incomplete : 0.372913E-06 -0.674863E-07 -0.399384E-05 + Pulay + GGA : 0.272916E-01 -0.703802E-01 -0.771462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.730540E-04 -0.104263E-03 -0.945726E-03 + atom # 472 + Hellmann-Feynman : 0.263041E-01 0.103701E-01 -0.418980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134875E-04 0.490987E-05 -0.230377E-03 + Hartree pot. SCF incomplete : 0.125225E-06 0.614767E-06 -0.560907E-06 + Pulay + GGA : -0.262734E-01 -0.104403E-01 0.416603E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.173374E-04 -0.646662E-04 -0.260782E-02 + atom # 473 + Hellmann-Feynman : 0.973103E-03 0.337181E-01 0.201831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188592E-04 0.619407E-05 -0.160901E-03 + Hartree pot. SCF incomplete : 0.877171E-06 0.432570E-06 -0.466921E-06 + Pulay + GGA : -0.105609E-02 -0.336265E-01 -0.203243E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.632538E-04 0.982619E-04 -0.157398E-02 + atom # 474 + Hellmann-Feynman : -0.116660E-01 0.134439E+00 -0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135525E-02 0.856950E-03 0.915378E-02 + Hartree pot. SCF incomplete : 0.645076E-06 -0.296145E-05 -0.373688E-05 + Pulay + GGA : 0.985382E-02 -0.135727E+00 0.142961E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.456238E-03 -0.433993E-03 0.867258E-01 + atom # 475 + Hellmann-Feynman : 0.126300E-03 0.673649E-01 0.239538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400405E-04 0.351492E-04 0.203608E-02 + Hartree pot. SCF incomplete : 0.216562E-06 -0.662874E-07 -0.314093E-05 + Pulay + GGA : -0.122872E-03 -0.673387E-01 -0.245896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.363961E-04 0.613377E-04 -0.432453E-02 + atom # 476 + Hellmann-Feynman : 0.180827E-01 -0.720732E-02 -0.189775E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710916E-03 0.535302E-03 -0.658044E-02 + Hartree pot. SCF incomplete : 0.731232E-06 0.474163E-06 -0.855735E-06 + Pulay + GGA : -0.192649E-01 0.643196E-02 0.196090E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.470623E-03 -0.239591E-03 0.565718E-01 + atom # 477 + Hellmann-Feynman : 0.768086E-06 -0.168733E+00 0.195780E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138666E-07 0.355376E-03 0.485790E-02 + Hartree pot. SCF incomplete : 0.347484E-09 0.342400E-07 -0.730745E-06 + Pulay + GGA : -0.277083E-06 0.161422E+00 -0.196901E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.505216E-06 -0.695564E-02 -0.635230E-02 + atom # 478 + Hellmann-Feynman : 0.980467E-01 -0.122224E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221648E-03 0.651877E-03 -0.118156E-02 + Hartree pot. SCF incomplete : 0.187023E-06 0.236514E-06 -0.911821E-06 + Pulay + GGA : -0.940734E-01 0.116435E+00 -0.145184E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.375184E-02 -0.513691E-02 -0.625828E-01 + atom # 479 + Hellmann-Feynman : 0.173108E-04 0.101589E-01 -0.557275E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164161E-08 -0.288848E-04 -0.383656E-04 + Hartree pot. SCF incomplete : -0.213586E-09 -0.203047E-06 0.218611E-05 + Pulay + GGA : -0.170162E-04 -0.100970E-01 0.552697E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.296034E-06 0.328086E-04 -0.493952E-03 + atom # 480 + Hellmann-Feynman : -0.744620E-05 -0.139755E-01 -0.161574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133457E-09 -0.322860E-04 -0.148145E-02 + Hartree pot. SCF incomplete : 0.500712E-09 0.422027E-06 0.135578E-05 + Pulay + GGA : 0.698530E-05 0.133258E-01 0.134436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.460526E-06 -0.681616E-03 -0.286181E-01 + atom # 481 + Hellmann-Feynman : 0.393510E-01 -0.393643E-01 -0.661425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187171E-05 -0.247315E-04 -0.153217E-03 + Hartree pot. SCF incomplete : -0.299403E-06 0.252893E-06 0.577446E-05 + Pulay + GGA : -0.378661E-01 0.378798E-01 0.632468E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.148647E-02 -0.150904E-02 -0.291047E-01 + atom # 482 + Hellmann-Feynman : -0.299466E-05 0.951085E-01 0.515028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106413E-07 -0.863173E-05 0.123700E-03 + Hartree pot. SCF incomplete : -0.591426E-09 0.333932E-06 -0.537913E-06 + Pulay + GGA : 0.276563E-05 -0.946854E-01 -0.515158E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.240265E-06 0.414791E-03 -0.742123E-05 + atom # 483 + Hellmann-Feynman : -0.935356E-05 0.357347E-01 0.506158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.585951E-08 0.152346E-04 0.196825E-03 + Hartree pot. SCF incomplete : 0.826590E-09 -0.157090E-06 0.827873E-06 + Pulay + GGA : 0.855725E-05 -0.356631E-01 -0.506989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.801344E-06 0.865845E-04 -0.633021E-03 + atom # 484 + Hellmann-Feynman : 0.518414E-01 0.484315E-01 -0.485908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154756E-04 0.185973E-05 -0.113298E-03 + Hartree pot. SCF incomplete : -0.625789E-07 -0.207855E-06 0.972860E-06 + Pulay + GGA : -0.518825E-01 -0.481174E-01 0.484615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : -0.566406E-04 0.315717E-03 -0.140528E-02 + atom # 485 + Hellmann-Feynman : -0.100247E-05 -0.463345E-01 0.814779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609040E-07 0.815286E-06 0.257114E-03 + Hartree pot. SCF incomplete : 0.699383E-09 0.225106E-05 0.141326E-05 + Pulay + GGA : -0.127762E-05 0.452693E-01 -0.815319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.221848E-05 -0.106220E-02 -0.282338E-03 + atom # 486 + Hellmann-Feynman : -0.212137E-04 -0.128001E-01 -0.501262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429166E-07 -0.155115E-04 -0.221626E-03 + Hartree pot. SCF incomplete : -0.221868E-08 0.111253E-05 -0.390718E-06 + Pulay + GGA : 0.214703E-04 0.128260E-01 0.499807E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.211477E-06 0.115342E-04 -0.167765E-02 + atom # 487 + Hellmann-Feynman : 0.234305E-01 0.270173E-01 0.164751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164116E-05 -0.168405E-04 -0.181756E-03 + Hartree pot. SCF incomplete : -0.858933E-07 0.151258E-05 0.432419E-06 + Pulay + GGA : -0.236176E-01 -0.271463E-01 -0.165198E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : -0.185495E-03 -0.144273E-03 -0.628028E-03 + atom # 488 + Hellmann-Feynman : -0.369562E-03 0.116423E+01 -0.136403E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397938E-05 0.638540E-02 0.590497E-02 + Hartree pot. SCF incomplete : -0.230782E-09 0.157030E-05 -0.124381E-05 + Pulay + GGA : 0.431098E-03 -0.117675E+01 0.137174E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.575567E-04 -0.613407E-02 0.829654E-01 + atom # 489 + Hellmann-Feynman : 0.187906E-04 0.184544E+00 0.222042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211845E-07 -0.265032E-03 0.175768E-02 + Hartree pot. SCF incomplete : 0.167867E-08 0.972257E-06 -0.404115E-05 + Pulay + GGA : -0.186956E-04 -0.184210E+00 -0.225409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.754963E-07 0.700425E-04 -0.161335E-02 + atom # 490 + Hellmann-Feynman : -0.999938E-01 0.238578E+00 -0.197656E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154778E-02 0.140224E-02 -0.852066E-02 + Hartree pot. SCF incomplete : 0.167964E-05 -0.560581E-05 -0.433723E-05 + Pulay + GGA : 0.976980E-01 -0.239686E+00 0.204423E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.746257E-03 0.288274E-03 0.591481E-01 + atom # 491 + Hellmann-Feynman : -0.109163E+00 -0.628527E-01 0.197023E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110469E-03 0.447920E-04 0.457870E-02 + Hartree pot. SCF incomplete : 0.531477E-07 0.311228E-07 -0.112102E-05 + Pulay + GGA : 0.106772E+00 0.614695E-01 -0.198105E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.228069E-02 -0.133839E-02 -0.624583E-02 + atom # 492 + Hellmann-Feynman : -0.299324E-04 -0.102125E+00 0.146309E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100361E-07 0.498625E-03 0.609391E-03 + Hartree pot. SCF incomplete : -0.434062E-09 -0.155907E-06 -0.917365E-06 + Pulay + GGA : 0.289846E-04 0.976611E-01 -0.146879E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.938156E-06 -0.396559E-02 -0.564067E-01 + atom # 493 + Hellmann-Feynman : -0.140079E+00 -0.809000E-01 -0.201371E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.307522E-04 -0.169409E-04 -0.706384E-04 + Hartree pot. SCF incomplete : 0.193444E-06 0.111687E-06 0.162328E-05 + Pulay + GGA : 0.139992E+00 0.808489E-01 0.196347E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.118442E-03 -0.678614E-04 -0.571404E-03 + atom # 494 + Hellmann-Feynman : -0.119185E-01 -0.786591E-01 -0.186217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148228E-04 -0.137642E-04 -0.149503E-02 + Hartree pot. SCF incomplete : 0.456975E-06 0.340072E-06 0.190628E-05 + Pulay + GGA : 0.107347E-01 0.753610E-01 0.154767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.119815E-02 -0.331149E-02 -0.329434E-01 + atom # 495 + Hellmann-Feynman : -0.105222E-04 -0.910220E-01 -0.720243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.341490E-08 0.147031E-05 -0.158040E-03 + Hartree pot. SCF incomplete : -0.976375E-10 0.215197E-06 0.526692E-05 + Pulay + GGA : 0.941377E-05 0.875350E-01 0.686430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.110507E-05 -0.348527E-02 -0.339661E-01 + atom # 496 + Hellmann-Feynman : -0.406412E-02 -0.232308E-02 0.538663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.767307E-05 -0.371218E-05 0.116824E-03 + Hartree pot. SCF incomplete : 0.345324E-06 0.197991E-06 -0.806277E-06 + Pulay + GGA : 0.425663E-02 0.242748E-02 -0.538322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.185184E-03 0.100883E-03 0.456831E-03 + atom # 497 + Hellmann-Feynman : -0.616505E-03 -0.351080E-01 0.491951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836976E-05 0.509259E-06 0.206890E-03 + Hartree pot. SCF incomplete : -0.146609E-06 -0.162716E-06 0.820987E-06 + Pulay + GGA : 0.621009E-03 0.351848E-01 -0.492453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.127278E-04 0.772174E-04 -0.293790E-03 + atom # 498 + Hellmann-Feynman : -0.916916E-05 -0.417117E-01 -0.525184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512869E-08 -0.107446E-04 -0.135800E-03 + Hartree pot. SCF incomplete : 0.625635E-09 -0.195432E-06 0.129915E-05 + Pulay + GGA : 0.799488E-05 0.418726E-01 0.524249E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.116853E-05 0.149959E-03 -0.106930E-02 + atom # 499 + Hellmann-Feynman : -0.177967E+00 -0.102807E+00 0.681161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229969E-05 0.415760E-05 0.354217E-03 + Hartree pot. SCF incomplete : 0.263921E-05 0.152302E-05 0.394804E-05 + Pulay + GGA : 0.177544E+00 0.102538E+00 -0.680723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.417499E-03 -0.263440E-03 0.796696E-03 + atom # 500 + Hellmann-Feynman : 0.191808E-01 0.591568E-01 -0.501770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.601271E-05 0.240411E-04 -0.236954E-03 + Hartree pot. SCF incomplete : -0.369836E-07 0.721386E-06 -0.811852E-06 + Pulay + GGA : -0.188749E-01 -0.588534E-01 0.501970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.299901E-03 0.328107E-03 -0.380734E-04 + atom # 501 + Hellmann-Feynman : -0.163773E-06 -0.446343E-01 0.134078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343451E-08 0.313962E-04 -0.157524E-03 + Hartree pot. SCF incomplete : -0.176037E-08 0.116446E-05 0.332426E-06 + Pulay + GGA : -0.836455E-06 0.446032E-01 -0.132353E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.100542E-05 0.150962E-05 0.156750E-02 + atom # 502 + Hellmann-Feynman : 0.463054E+01 0.267350E+01 -0.532435E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987853E-02 -0.566807E-02 0.171578E-01 + Hartree pot. SCF incomplete : -0.881403E-05 -0.510692E-05 0.831753E-05 + Pulay + GGA : -0.462137E+01 -0.266807E+01 0.537647E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.712632E-03 -0.248149E-03 0.692880E-01 + atom # 503 + Hellmann-Feynman : -0.202802E+00 -0.188668E+00 0.241291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204489E-03 -0.814008E-05 0.203073E-02 + Hartree pot. SCF incomplete : 0.869929E-06 0.759338E-06 -0.114836E-05 + Pulay + GGA : 0.201082E+00 0.186323E+00 -0.248772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.192409E-02 -0.235180E-02 -0.545133E-02 + atom # 504 + Hellmann-Feynman : 0.134797E-03 0.947947E-01 -0.249072E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.737074E-06 0.164647E-02 -0.128077E-01 + Hartree pot. SCF incomplete : 0.256688E-08 0.291780E-05 0.213951E-04 + Pulay + GGA : -0.102707E-03 -0.101750E+00 0.253732E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.313548E-04 -0.530562E-02 0.338224E-01 + atom # 505 + Hellmann-Feynman : -0.609087E-03 0.699736E-03 -0.684548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162448E-05 0.542964E-04 0.900089E-02 + Hartree pot. SCF incomplete : 0.132650E-07 -0.550703E-08 -0.312211E-04 + Pulay + GGA : 0.613093E-03 -0.689985E-03 0.697016E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : 0.239491E-05 0.640424E-04 0.133655E+00 + atom # 506 + Hellmann-Feynman : -0.243427E-03 -0.245889E-03 0.990420E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134925E-04 0.210532E-04 -0.527914E+00 + Hartree pot. SCF incomplete : -0.102706E-06 -0.313279E-07 -0.127420E-04 + Pulay + GGA : 0.225040E-03 0.264157E-03 -0.936231E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.499702E-05 0.392899E-04 0.139658E-01 + atom # 507 + Hellmann-Feynman : -0.673786E-05 -0.614527E-04 0.136635E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489662E-05 -0.329869E-04 -0.413351E-01 + Hartree pot. 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10095 0.00000 0.937499 25.51065 + 10096 0.00000 0.937502 25.51072 + 10097 0.00000 0.938612 25.54092 + 10098 0.00000 0.939047 25.55276 + 10099 0.00000 0.939048 25.55280 + 10100 0.00000 0.939089 25.55392 + 10101 0.00000 0.939132 25.55508 + 10102 0.00000 0.939132 25.55508 + 10103 0.00000 0.939525 25.56578 + 10104 0.00000 0.939527 25.56582 + 10105 0.00000 0.939539 25.56615 + 10106 0.00000 0.939607 25.56800 + 10107 0.00000 0.939609 25.56805 + 10108 0.00000 0.939916 25.57642 + 10109 0.00000 0.939918 25.57648 + 10110 0.00000 0.939935 25.57694 + 10111 0.00000 0.939984 25.57828 + 10112 0.00000 0.940004 25.57881 + 10113 0.00000 0.940006 25.57887 + 10114 0.00000 0.940196 25.58402 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99930288 eV (relative to internal zero) + | Occupation number: 1.99961200 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121907 eV (relative to internal zero) + | Occupation number: 0.67190230 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02808382 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02808724 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97421394 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33881161 eV + | Potential vacuum level, "lower" slab surface: -0.18010218 eV + | Work function ("upper" slab surface) : 4.63540232 eV + | Work function ("lower" slab surface) : 4.79411175 eV + | VBM (reference: upper vacuum level) : 4.66049127 eV + | CBM (reference: upper vacuum level) : 4.63240745 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 554.462 s 554.483 s + | Charge density & force component update : 449.834 s 449.846 s + | Density mixing : 0.065 s 0.020 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 26.297 s 26.299 s + | Hartree pot. SCF incomplete forces : 18.093 s 18.094 s + | Integration : 25.737 s 25.738 s + | Solution of K.-S. eqns. : 34.228 s 34.233 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.733 MB (on task 439) + | Maximum: 128.994 MB (on task 263) + | Average: 122.056 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.916 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.129 s + | Time get_set_sparse_local_matrix_scalapack: 1.309454 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.270 s + | Time get_set_sparse_local_matrix_scalapack: 1.485574 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7423047846743174 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488702.58525169 Ha -13298273.95342774 eV + | XC energy correction : -34227.84277868 Ha -931386.99045622 eV + | XC potential correction : 44477.73559598 Ha 1210300.76499159 eV + | Free-atom electrostatic energy: -362305.43814946 Ha -9858832.58392593 eV + | Hartree energy correction : 949.50443080 Ha 25837.33015086 eV + | vdW energy correction : -5.74230478 Ha -156.25606341 eV + | Entropy correction : -0.00017315 Ha -0.00471174 eV + | --------------------------- + | Total energy : -839814.36845784 Ha -22852511.68873086 eV + | Total energy, T -> 0 : -839814.36863099 Ha -22852511.69344260 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36880414 Ha -22852511.69815434 eV + + Derived energy quantities: + | Kinetic energy : 852310.11673913 Ha 23192538.29982830 eV + | Electrostatic energy : -1657890.90011350 Ha -45113506.74203952 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290387 Ha -2.25592919 eV + | Sum of eigenvalues per atom : -26229.33718625 eV + | Total energy (T->0) per atom : -45073.98756103 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98757032 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.392836E-05 0.126134E+00 0.197025E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304495E-08 -0.146349E-03 0.457858E-02 + Hartree pot. SCF incomplete : -0.352620E-09 -0.613567E-07 -0.111946E-05 + Pulay + GGA : 0.478276E-05 -0.123376E+00 -0.198107E+01 + Van der Waals : 0.389269E-04 -0.516457E-04 0.584542E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.397780E-04 0.255972E-02 0.522110E-01 + atom # 2 + Hellmann-Feynman : 0.884591E-01 0.511557E-01 0.146312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.467281E-03 -0.310659E-03 0.609865E-03 + Hartree pot. SCF incomplete : 0.134730E-06 0.768857E-07 -0.915981E-06 + Pulay + GGA : -0.846005E-01 -0.489290E-01 -0.146882E+02 + Van der Waals : -0.652619E-05 0.399571E-04 0.885903E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.338495E-02 0.195603E-02 0.321915E-01 + atom # 3 + Hellmann-Feynman : -0.159231E-04 0.161750E+00 -0.201247E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265830E-08 0.361486E-04 -0.706070E-04 + Hartree pot. SCF incomplete : -0.124756E-09 -0.221075E-06 0.162331E-05 + Pulay + GGA : 0.161765E-04 -0.161647E+00 0.196210E-01 + Van der Waals : -0.273178E-06 -0.128496E-03 0.163913E-03 + ---------------------------------------------------------------- + Total forces( 3) : -0.225791E-07 0.109482E-04 -0.408755E-03 + atom # 4 + Hellmann-Feynman : -0.167221E-04 -0.154893E-04 -0.168787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106331E-08 -0.258903E-07 -0.148032E-02 + Hartree pot. SCF incomplete : 0.330297E-10 -0.134936E-09 0.140579E-05 + Pulay + GGA : 0.160446E-04 -0.259746E-04 0.141968E+00 + Van der Waals : -0.104476E-06 -0.583909E-06 -0.335385E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.780826E-06 -0.420739E-04 -0.316515E-01 + atom # 5 + Hellmann-Feynman : 0.788486E-01 0.454289E-01 -0.720179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.661535E-06 0.199674E-06 -0.158402E-03 + Hartree pot. SCF incomplete : -0.185353E-06 -0.109804E-06 0.527085E-05 + Pulay + GGA : -0.758476E-01 -0.437261E-01 0.686369E+00 + Van der Waals : 0.157829E-04 0.886070E-05 -0.397220E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.301590E-02 0.171184E-02 -0.343605E-01 + atom # 6 + Hellmann-Feynman : -0.372670E-05 0.467740E-02 0.538597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189792E-07 0.921902E-05 0.116664E-03 + Hartree pot. SCF incomplete : 0.186224E-09 -0.392995E-06 -0.808702E-06 + Pulay + GGA : 0.429559E-05 -0.489593E-02 -0.538260E+00 + Van der Waals : 0.765682E-07 -0.275542E-04 -0.357432E-03 + ---------------------------------------------------------------- + Total forces( 6) : 0.626657E-06 -0.237253E-03 0.948817E-04 + atom # 7 + Hellmann-Feynman : -0.236313E-04 -0.753590E-04 0.557546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366362E-08 0.489274E-06 0.239779E-03 + Hartree pot. SCF incomplete : -0.821505E-09 -0.111137E-08 0.609647E-06 + Pulay + GGA : 0.232372E-04 0.751388E-04 -0.558051E+00 + Van der Waals : -0.142670E-06 0.310699E-05 -0.206347E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.541222E-06 0.337488E-05 -0.470425E-03 + atom # 8 + Hellmann-Feynman : 0.362290E-01 0.208265E-01 -0.525130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100045E-04 0.589844E-05 -0.135784E-03 + Hartree pot. SCF incomplete : 0.167955E-06 0.940587E-07 0.130284E-05 + Pulay + GGA : -0.363703E-01 -0.209060E-01 0.524192E+00 + Van der Waals : -0.476836E-04 -0.239917E-04 0.484241E-03 + ---------------------------------------------------------------- + Total forces( 8) : -0.178866E-03 -0.975108E-04 -0.588474E-03 + atom # 9 + Hellmann-Feynman : -0.127329E-04 0.205283E+00 0.681170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286302E-07 -0.152384E-05 0.353132E-03 + Hartree pot. SCF incomplete : 0.112359E-09 -0.305307E-05 0.393513E-05 + Pulay + GGA : 0.122728E-04 -0.204773E+00 -0.680742E+00 + Van der Waals : -0.123153E-05 -0.185374E-03 0.362137E-03 + ---------------------------------------------------------------- + Total forces( 9) : -0.166281E-05 0.319572E-03 0.114687E-02 + atom # 10 + Hellmann-Feynman : -0.597170E-05 -0.366078E-04 -0.420164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323580E-08 0.146912E-06 -0.245565E-03 + Hartree pot. SCF incomplete : -0.391716E-09 -0.123731E-07 -0.102912E-05 + Pulay + GGA : 0.582301E-05 0.287829E-04 0.421297E+00 + Van der Waals : -0.187529E-05 0.963201E-05 0.267928E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.202761E-05 0.194171E-05 0.115459E-02 + atom # 11 + Hellmann-Feynman : 0.387513E-01 0.223648E-01 0.134130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254863E-04 -0.152058E-04 -0.158384E-03 + Hartree pot. SCF incomplete : -0.102431E-05 -0.595711E-06 0.331366E-06 + Pulay + GGA : -0.387459E-01 -0.223531E-01 -0.132419E+00 + Van der Waals : -0.681561E-04 -0.367282E-04 0.144168E-03 + ---------------------------------------------------------------- + Total forces( 11) : -0.893309E-04 -0.408857E-04 0.169749E-02 + atom # 12 + Hellmann-Feynman : 0.307987E-03 -0.534667E+01 -0.532258E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171285E-05 0.114101E-01 0.171532E-01 + Hartree pot. SCF incomplete : 0.367157E-08 0.102509E-04 0.828074E-05 + Pulay + GGA : -0.435581E-03 0.533602E+01 0.537472E+01 + Van der Waals : 0.127750E-03 -0.190407E-03 -0.863300E-01 + ---------------------------------------------------------------- + Total forces( 12) : 0.187243E-05 0.573852E-03 -0.170308E-01 + atom # 13 + Hellmann-Feynman : -0.840758E-04 -0.298596E-03 0.575329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151783E-06 0.561939E-06 0.163531E-02 + Hartree pot. SCF incomplete : -0.888445E-09 -0.899910E-08 -0.537500E-06 + Pulay + GGA : 0.857809E-04 0.288046E-03 -0.581843E+00 + Van der Waals : -0.390234E-06 0.355650E-04 0.206340E-02 + ---------------------------------------------------------------- + Total forces( 13) : 0.116216E-05 0.255683E-04 -0.281631E-02 + atom # 14 + Hellmann-Feynman : -0.821212E-01 -0.477139E-01 -0.249062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136898E-02 -0.779487E-03 -0.127762E-01 + Hartree pot. SCF incomplete : -0.251683E-05 -0.147835E-05 0.214112E-04 + Pulay + GGA : 0.881303E-01 0.511461E-01 0.253721E+01 + Van der Waals : -0.317252E-02 -0.178763E-02 -0.427035E-01 + ---------------------------------------------------------------- + Total forces( 14) : 0.146508E-02 0.863627E-03 -0.886235E-02 + atom # 15 + Hellmann-Feynman : -0.104890E+00 0.111804E+00 0.198015E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189710E-03 -0.236969E-03 0.487994E-02 + Hartree pot. SCF incomplete : 0.788487E-07 0.216858E-06 -0.159209E-05 + Pulay + GGA : 0.100605E+00 -0.106773E+00 -0.198923E+01 + Van der Waals : 0.366320E-04 -0.368796E-04 0.585275E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.405786E-02 0.475777E-02 0.543213E-01 + atom # 16 + Hellmann-Feynman : -0.942024E-05 0.125732E+00 0.144092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379211E-07 -0.732809E-03 -0.966600E-03 + Hartree pot. SCF incomplete : 0.193962E-09 0.208301E-06 -0.137779E-05 + Pulay + GGA : 0.878710E-05 -0.119449E+00 -0.144695E+02 + Van der Waals : -0.397288E-04 0.904504E-04 0.885416E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.403239E-04 0.563994E-02 0.273154E-01 + atom # 17 + Hellmann-Feynman : -0.707881E-01 -0.250275E-01 -0.771198E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150312E-04 0.219091E-04 -0.315833E-04 + Hartree pot. SCF incomplete : -0.299410E-07 0.677170E-07 0.218381E-05 + Pulay + GGA : 0.707380E-01 0.249172E-01 0.766390E-01 + Van der Waals : 0.410781E-04 0.904804E-05 0.115678E-03 + ---------------------------------------------------------------- + Total forces( 17) : 0.599612E-05 -0.793214E-04 -0.394473E-03 + atom # 18 + Hellmann-Feynman : -0.621326E-01 0.495717E-01 -0.186299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456887E-05 0.196593E-04 -0.149519E-02 + Hartree pot. SCF incomplete : 0.676252E-07 -0.567756E-06 0.190466E-05 + Pulay + GGA : 0.599035E-01 -0.469638E-01 0.154846E+00 + Van der Waals : 0.299354E-06 0.411793E-05 -0.335817E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.223323E-02 0.263111E-02 -0.363044E-01 + atom # 19 + Hellmann-Feynman : -0.879883E-05 0.372805E-02 -0.661020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315053E-08 0.193365E-04 -0.149655E-03 + Hartree pot. SCF incomplete : 0.419516E-10 -0.196591E-06 0.605532E-05 + Pulay + GGA : 0.836965E-05 -0.256801E-02 0.629043E+00 + Van der Waals : -0.160797E-06 0.415825E-04 -0.397422E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.593084E-06 0.122077E-02 -0.325183E-01 + atom # 20 + Hellmann-Feynman : -0.623785E-01 -0.699314E-01 0.495956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450374E-05 -0.231089E-05 0.111014E-03 + Hartree pot. SCF incomplete : 0.136463E-06 0.380983E-06 -0.480857E-06 + Pulay + GGA : 0.624082E-01 0.694420E-01 -0.496198E+00 + Van der Waals : 0.673410E-04 0.407014E-04 -0.390576E-03 + ---------------------------------------------------------------- + Total forces( 20) : 0.101663E-03 -0.450573E-03 -0.522412E-03 + atom # 21 + Hellmann-Feynman : -0.301352E-01 0.180394E-01 0.491979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.459555E-05 -0.695522E-05 0.206424E-03 + Hartree pot. SCF incomplete : -0.676881E-07 0.207431E-06 0.819295E-06 + Pulay + GGA : 0.301990E-01 -0.180752E-01 -0.492482E+00 + Van der Waals : 0.421341E-04 -0.404743E-04 -0.179386E-03 + ---------------------------------------------------------------- + Total forces( 21) : 0.101279E-03 -0.830257E-04 -0.475463E-03 + atom # 22 + Hellmann-Feynman : 0.215442E-06 -0.463960E-01 -0.503715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141797E-08 -0.109084E-04 -0.129416E-03 + Hartree pot. SCF incomplete : 0.478907E-09 0.585469E-06 0.135217E-05 + Pulay + GGA : -0.606653E-06 0.461904E-01 0.502784E+00 + Van der Waals : 0.867335E-07 -0.157968E-04 0.472585E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.305416E-06 -0.231732E-03 -0.586663E-03 + atom # 23 + Hellmann-Feynman : 0.961414E-01 0.203744E-01 0.795127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191735E-05 -0.144725E-04 0.335353E-03 + Hartree pot. SCF incomplete : 0.132221E-05 -0.207027E-05 0.386557E-06 + Pulay + GGA : -0.964188E-01 -0.195930E-01 -0.796834E+00 + Van der Waals : -0.101649E-04 -0.147223E-03 0.516675E-03 + ---------------------------------------------------------------- + Total forces( 23) : -0.288210E-03 0.617619E-03 -0.854796E-03 + atom # 24 + Hellmann-Feynman : 0.415860E-01 -0.462175E-01 -0.501735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229730E-04 -0.672481E-05 -0.237418E-03 + Hartree pot. SCF incomplete : 0.652341E-06 -0.328878E-06 -0.816489E-06 + Pulay + GGA : -0.414620E-01 0.458124E-01 0.501927E+00 + Van der Waals : -0.107222E-04 0.259720E-05 0.316029E-03 + ---------------------------------------------------------------- + Total forces( 24) : 0.136859E-03 -0.409536E-03 0.269527E-03 + atom # 25 + Hellmann-Feynman : 0.119472E-04 -0.688349E-01 0.792715E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332821E-08 -0.191856E-04 -0.173197E-03 + Hartree pot. SCF incomplete : 0.326423E-09 -0.726843E-06 0.119375E-05 + Pulay + GGA : -0.123112E-04 0.681562E-01 -0.787077E-01 + Van der Waals : -0.449587E-06 0.196963E-04 0.284607E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.809933E-06 -0.678930E-03 0.676342E-03 + atom # 26 + Hellmann-Feynman : 0.214097E+00 -0.395414E+00 -0.145545E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203330E-02 -0.642530E-03 0.470439E-02 + Hartree pot. SCF incomplete : -0.610651E-06 -0.223729E-05 0.204883E-05 + Pulay + GGA : -0.219390E+00 0.405328E+00 0.146301E+02 + Van der Waals : 0.273184E-02 -0.681371E-02 -0.829537E-01 + ---------------------------------------------------------------- + Total forces( 26) : -0.528222E-03 0.245561E-02 -0.263797E-02 + atom # 27 + Hellmann-Feynman : -0.621825E-01 0.269526E+00 0.241305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.927511E-04 0.185072E-03 0.203623E-02 + Hartree pot. SCF incomplete : 0.227040E-06 -0.110862E-05 -0.118249E-05 + Pulay + GGA : 0.610015E-01 -0.266830E+00 -0.248738E+00 + Van der Waals : 0.150415E-03 -0.359394E-03 0.280846E-02 + ---------------------------------------------------------------- + Total forces( 27) : -0.937592E-03 0.251975E-02 -0.259014E-02 + atom # 28 + Hellmann-Feynman : 0.521254E-04 -0.909333E+00 -0.120827E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149785E-05 -0.976726E-04 -0.482368E-02 + Hartree pot. SCF incomplete : 0.154973E-08 -0.696254E-08 0.720068E-05 + Pulay + GGA : -0.296002E-04 0.915649E+00 0.125973E+01 + Van der Waals : -0.272390E-04 -0.114072E-02 -0.541325E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.321441E-05 0.507758E-02 -0.748393E-02 + atom # 29 + Hellmann-Feynman : 0.459143E-02 0.190252E-01 0.192294E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215402E-03 -0.479809E-04 0.532013E-02 + Hartree pot. SCF incomplete : -0.351602E-06 -0.110398E-06 -0.583635E-06 + Pulay + GGA : -0.490796E-02 -0.188737E-01 -0.193141E+01 + Van der Waals : 0.344844E-04 -0.354354E-04 0.586048E-01 + ---------------------------------------------------------------- + Total forces( 29) : -0.669968E-04 0.680269E-04 0.554574E-01 + atom # 30 + Hellmann-Feynman : -0.234480E-01 0.138824E+00 0.143775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.470469E-04 -0.750926E-03 -0.196015E-02 + Hartree pot. SCF incomplete : 0.188681E-06 -0.210225E-06 -0.116340E-05 + Pulay + GGA : 0.216976E-01 -0.133582E+00 -0.144428E+02 + Van der Waals : -0.465878E-04 0.909409E-04 0.884780E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.174971E-02 0.458157E-02 0.211833E-01 + atom # 31 + Hellmann-Feynman : 0.637942E-01 -0.202443E-01 -0.120606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106300E-04 0.802787E-05 -0.115103E-04 + Hartree pot. SCF incomplete : -0.159928E-06 -0.143392E-07 0.201586E-05 + Pulay + GGA : -0.636974E-01 0.201539E-01 0.120207E+00 + Van der Waals : -0.322200E-04 0.204470E-04 0.960467E-04 + ---------------------------------------------------------------- + Total forces( 31) : 0.749927E-04 -0.619364E-04 -0.312177E-03 + atom # 32 + Hellmann-Feynman : -0.295939E-01 0.487141E-01 -0.208320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284105E-04 0.136996E-04 -0.147874E-02 + Hartree pot. SCF incomplete : -0.107842E-06 -0.250184E-06 0.191767E-05 + Pulay + GGA : 0.280750E-01 -0.475769E-01 0.178433E+00 + Van der Waals : 0.916826E-06 0.841242E-05 -0.337200E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.154653E-02 0.115907E-02 -0.347366E-01 + atom # 33 + Hellmann-Feynman : -0.683888E-02 0.730669E-01 -0.685908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.956451E-07 -0.186741E-05 -0.134908E-03 + Hartree pot. SCF incomplete : 0.138155E-06 -0.131101E-06 0.628873E-05 + Pulay + GGA : 0.791627E-02 -0.713589E-01 0.655206E+00 + Van der Waals : -0.289374E-05 0.434661E-05 -0.374270E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.107454E-02 0.171027E-02 -0.312042E-01 + atom # 34 + Hellmann-Feynman : 0.329561E-01 0.144666E-01 0.532564E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.446502E-05 0.187287E-04 0.863419E-04 + Hartree pot. SCF incomplete : 0.318454E-06 0.316107E-06 -0.263269E-06 + Pulay + GGA : -0.328236E-01 -0.145788E-01 -0.533513E+00 + Van der Waals : 0.756701E-04 -0.172144E-04 -0.430970E-03 + ---------------------------------------------------------------- + Total forces( 34) : 0.203997E-03 -0.110333E-03 -0.129414E-02 + atom # 35 + Hellmann-Feynman : 0.120061E-01 -0.822561E-02 0.445303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239540E-05 -0.165243E-04 0.174163E-03 + Hartree pot. SCF incomplete : -0.106788E-06 0.221305E-06 0.105398E-05 + Pulay + GGA : -0.120006E-01 0.802866E-02 -0.446091E+00 + Van der Waals : 0.741481E-04 0.217634E-04 -0.137669E-03 + ---------------------------------------------------------------- + Total forces( 35) : 0.771585E-04 -0.191492E-03 -0.751231E-03 + atom # 36 + Hellmann-Feynman : -0.509335E-01 0.362299E-01 -0.454870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224240E-05 -0.491911E-05 -0.112035E-03 + Hartree pot. SCF incomplete : 0.787855E-07 0.254011E-06 0.998141E-06 + Pulay + GGA : 0.509517E-01 -0.364563E-01 0.453590E+00 + Van der Waals : 0.624110E-04 -0.293499E-04 0.380862E-03 + ---------------------------------------------------------------- + Total forces( 36) : 0.784833E-04 -0.260410E-03 -0.101039E-02 + atom # 37 + Hellmann-Feynman : 0.700863E-01 -0.108396E+00 0.607991E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180447E-05 -0.913143E-05 0.271450E-03 + Hartree pot. SCF incomplete : 0.116972E-05 0.813583E-06 -0.361949E-05 + Pulay + GGA : -0.698943E-01 0.107993E+00 -0.609372E+00 + Van der Waals : -0.865758E-04 0.121310E-03 0.304641E-03 + ---------------------------------------------------------------- + Total forces( 37) : 0.108437E-03 -0.290027E-03 -0.808613E-03 + atom # 38 + Hellmann-Feynman : -0.111804E-01 0.564313E-01 -0.484816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412349E-06 -0.839506E-05 -0.223884E-03 + Hartree pot. SCF incomplete : 0.818145E-06 0.310124E-07 -0.631452E-07 + Pulay + GGA : 0.110329E-01 -0.566942E-01 0.483448E+00 + Van der Waals : 0.132400E-03 -0.614838E-04 0.235857E-03 + ---------------------------------------------------------------- + Total forces( 38) : -0.146320E-04 -0.332757E-03 -0.135547E-02 + atom # 39 + Hellmann-Feynman : -0.101250E+00 0.480290E-01 0.133044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.253697E-04 0.713979E-05 -0.141738E-03 + Hartree pot. SCF incomplete : 0.843313E-06 -0.429151E-06 0.144728E-05 + Pulay + GGA : 0.101072E+00 -0.483684E-01 -0.134271E+00 + Van der Waals : 0.127914E-03 -0.961326E-04 0.211335E-03 + ---------------------------------------------------------------- + Total forces( 39) : -0.744581E-04 -0.428798E-03 -0.115557E-02 + atom # 40 + Hellmann-Feynman : 0.215775E-01 -0.115213E+00 -0.142003E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107746E-03 0.630981E-04 0.644055E-02 + Hartree pot. SCF incomplete : -0.231315E-06 0.124666E-05 -0.455486E-05 + Pulay + GGA : -0.223359E-01 0.115139E+00 0.142809E+02 + Van der Waals : -0.136081E-06 0.327006E-03 -0.884463E-01 + ---------------------------------------------------------------- + Total forces( 40) : -0.866558E-03 0.317338E-03 -0.142005E-02 + atom # 41 + Hellmann-Feynman : 0.980568E-01 -0.181323E+00 0.274678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194720E-04 -0.114052E-04 0.186046E-02 + Hartree pot. SCF incomplete : 0.140354E-05 -0.107283E-05 -0.336166E-05 + Pulay + GGA : -0.984004E-01 0.180925E+00 -0.278682E+00 + Van der Waals : -0.924439E-04 0.252956E-03 0.252290E-02 + ---------------------------------------------------------------- + Total forces( 41) : -0.454123E-03 -0.157943E-03 0.375909E-03 + atom # 42 + Hellmann-Feynman : 0.271906E-01 -0.919667E-01 -0.211276E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.955886E-03 0.989199E-03 -0.695931E-02 + Hartree pot. SCF incomplete : 0.104132E-06 0.726379E-07 -0.128108E-05 + Pulay + GGA : -0.285012E-01 0.924041E-01 0.217608E+01 + Van der Waals : 0.342573E-04 0.213642E-03 -0.579530E-01 + ---------------------------------------------------------------- + Total forces( 42) : -0.320386E-03 0.164032E-02 -0.159925E-02 + atom # 43 + Hellmann-Feynman : 0.186190E-01 -0.528961E-02 0.192305E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824394E-04 0.182130E-03 0.531998E-02 + Hartree pot. SCF incomplete : -0.271119E-06 -0.249858E-06 -0.581158E-06 + Pulay + GGA : -0.186426E-01 0.493622E-02 -0.193151E+01 + Van der Waals : 0.256566E-04 -0.192487E-04 0.586059E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.842218E-04 -0.190757E-03 0.554659E-01 + atom # 44 + Hellmann-Feynman : 0.509796E-01 0.295417E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203574E-03 -0.158297E-03 -0.298323E-02 + Hartree pot. SCF incomplete : -0.149104E-06 -0.872317E-07 -0.768477E-06 + Pulay + GGA : -0.492802E-01 -0.285615E-01 -0.143452E+02 + Van der Waals : -0.188232E-04 0.338316E-04 0.884407E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.147693E-02 0.855742E-03 0.180665E-01 + atom # 45 + Hellmann-Feynman : 0.143603E-01 0.653894E-01 -0.120548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116945E-04 0.661296E-05 -0.114832E-04 + Hartree pot. SCF incomplete : -0.902214E-07 -0.133103E-06 0.201593E-05 + Pulay + GGA : -0.143924E-01 -0.652601E-01 0.120149E+00 + Van der Waals : 0.243405E-05 -0.369208E-04 0.962960E-04 + ---------------------------------------------------------------- + Total forces( 45) : -0.180313E-04 0.988759E-04 -0.311819E-03 + atom # 46 + Hellmann-Feynman : -0.324177E-01 -0.187206E-01 -0.191624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393170E-06 -0.192697E-06 -0.146064E-02 + Hartree pot. SCF incomplete : -0.136935E-06 -0.785769E-07 0.148528E-05 + Pulay + GGA : 0.300985E-01 0.173383E-01 0.164329E+00 + Van der Waals : 0.461966E-05 0.332566E-05 -0.338664E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.231513E-02 -0.137922E-02 -0.321408E-01 + atom # 47 + Hellmann-Feynman : 0.141264E-01 0.814062E-02 -0.776437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412931E-05 -0.170948E-05 -0.114606E-03 + Hartree pot. SCF incomplete : -0.265000E-06 -0.154234E-06 0.612793E-05 + Pulay + GGA : -0.130140E-01 -0.752694E-02 0.744355E+00 + Van der Waals : -0.916424E-05 -0.565301E-05 -0.353076E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.109881E-02 0.606165E-03 -0.325435E-01 + atom # 48 + Hellmann-Feynman : 0.289436E-01 0.213516E-01 0.532565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137893E-04 -0.127992E-04 0.865309E-04 + Hartree pot. SCF incomplete : 0.433920E-06 0.111076E-06 -0.264357E-06 + Pulay + GGA : -0.289903E-01 -0.211600E-01 -0.533508E+00 + Van der Waals : 0.311908E-04 0.688067E-04 -0.436663E-03 + ---------------------------------------------------------------- + Total forces( 48) : -0.120969E-05 0.247696E-03 -0.129319E-02 + atom # 49 + Hellmann-Feynman : -0.252472E-01 -0.145398E-01 0.453983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.696528E-05 -0.327951E-05 0.202846E-03 + Hartree pot. SCF incomplete : -0.114341E-06 -0.666456E-07 0.100614E-05 + Pulay + GGA : 0.251474E-01 0.144882E-01 -0.454697E+00 + Van der Waals : 0.117119E-03 0.664065E-04 -0.211452E-03 + ---------------------------------------------------------------- + Total forces( 49) : 0.102372E-04 0.113786E-04 -0.721565E-03 + atom # 50 + Hellmann-Feynman : 0.100488E+00 0.580565E-01 -0.465383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100947E-04 -0.549878E-05 -0.108420E-03 + Hartree pot. SCF incomplete : -0.557920E-07 -0.346246E-07 0.133249E-05 + Pulay + GGA : -0.100358E+00 -0.579744E-01 0.463936E+00 + Van der Waals : -0.237823E-04 -0.143405E-04 0.494776E-03 + ---------------------------------------------------------------- + Total forces( 50) : 0.955389E-04 0.621926E-04 -0.105908E-02 + atom # 51 + Hellmann-Feynman : -0.588782E-01 0.114833E+00 0.608110E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711760E-05 0.542817E-05 0.270710E-03 + Hartree pot. SCF incomplete : 0.127751E-05 0.606713E-06 -0.362489E-05 + Pulay + GGA : 0.585939E-01 -0.114430E+00 -0.609496E+00 + Van der Waals : 0.754246E-04 -0.148427E-03 0.308361E-03 + ---------------------------------------------------------------- + Total forces( 51) : -0.214635E-03 0.260566E-03 -0.811250E-03 + atom # 52 + Hellmann-Feynman : 0.416475E-01 0.241477E-01 -0.460616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171450E-04 0.902608E-05 -0.277722E-03 + Hartree pot. SCF incomplete : 0.864478E-06 0.501984E-06 -0.827463E-06 + Pulay + GGA : -0.417028E-01 -0.241554E-01 0.458774E+00 + Van der Waals : 0.709673E-04 0.276069E-04 0.138521E-03 + ---------------------------------------------------------------- + Total forces( 52) : 0.337460E-04 0.294996E-04 -0.198270E-02 + atom # 53 + Hellmann-Feynman : 0.328269E-01 0.190056E-01 0.164656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.742273E-05 -0.568786E-05 -0.141347E-03 + Hartree pot. SCF incomplete : 0.148264E-05 0.862799E-06 -0.612750E-06 + Pulay + GGA : -0.327323E-01 -0.189224E-01 -0.165314E+00 + Van der Waals : -0.159683E-04 -0.197057E-04 -0.957267E-04 + ---------------------------------------------------------------- + Total forces( 53) : 0.727318E-04 0.586894E-04 -0.895795E-03 + atom # 54 + Hellmann-Feynman : -0.889192E-01 0.761120E-01 -0.142001E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304342E-04 -0.666420E-04 0.642666E-02 + Hartree pot. SCF incomplete : 0.950461E-06 -0.813834E-06 -0.456495E-05 + Pulay + GGA : 0.884430E-01 -0.767111E-01 0.142807E+02 + Van der Waals : 0.322473E-03 -0.204414E-03 -0.884554E-01 + ---------------------------------------------------------------- + Total forces( 54) : -0.183225E-03 -0.870945E-03 -0.142031E-02 + atom # 55 + Hellmann-Feynman : 0.249169E-01 0.142535E-01 0.189626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.383393E-04 -0.223681E-04 0.200365E-02 + Hartree pot. SCF incomplete : 0.138943E-05 0.804633E-06 -0.393448E-05 + Pulay + GGA : -0.249180E-01 -0.142389E-01 -0.196002E+00 + Van der Waals : -0.639538E-05 -0.769065E-05 0.293016E-02 + ---------------------------------------------------------------- + Total forces( 55) : -0.444401E-04 -0.146734E-04 -0.144590E-02 + atom # 56 + Hellmann-Feynman : -0.395259E-01 -0.230285E-01 -0.175965E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.526552E-03 0.314972E-03 -0.659852E-02 + Hartree pot. SCF incomplete : 0.506737E-06 0.295303E-06 0.183251E-07 + Pulay + GGA : 0.386597E-01 0.224839E-01 0.182247E+01 + Van der Waals : 0.130203E-03 0.133360E-03 -0.581367E-01 + ---------------------------------------------------------------- + Total forces( 56) : -0.208870E-03 -0.959515E-04 -0.191559E-02 + atom # 57 + Hellmann-Feynman : 0.441806E-01 -0.146510E+00 0.198016E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940531E-04 0.254204E-03 0.488005E-02 + Hartree pot. SCF incomplete : 0.225687E-06 -0.393767E-07 -0.159304E-05 + Pulay + GGA : -0.419647E-01 0.140281E+00 -0.198925E+01 + Van der Waals : 0.264490E-04 -0.186031E-04 0.585298E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.214850E-02 -0.599387E-02 0.543229E-01 + atom # 58 + Hellmann-Feynman : 0.108527E+00 -0.894386E-01 0.143775E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.591501E-03 0.354669E-03 -0.196015E-02 + Hartree pot. SCF incomplete : -0.862646E-07 0.271201E-06 -0.116077E-05 + Pulay + GGA : -0.104862E+00 0.853014E-01 -0.144428E+02 + Van der Waals : 0.185143E-04 -0.179853E-04 0.884786E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.309179E-02 -0.380028E-02 0.211812E-01 + atom # 59 + Hellmann-Feynman : -0.571586E-01 -0.488249E-01 -0.770971E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259791E-04 0.343370E-05 -0.315236E-04 + Hartree pot. SCF incomplete : 0.431908E-07 -0.608635E-07 0.217968E-05 + Pulay + GGA : 0.570338E-01 0.488362E-01 0.766189E-01 + Van der Waals : 0.298250E-04 0.326525E-04 0.113919E-03 + ---------------------------------------------------------------- + Total forces( 59) : -0.688624E-04 0.472958E-04 -0.393604E-03 + atom # 60 + Hellmann-Feynman : 0.272336E-01 -0.499178E-01 -0.208405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225365E-05 -0.314272E-04 -0.147859E-02 + Hartree pot. SCF incomplete : -0.271978E-06 0.340574E-07 0.191622E-05 + Pulay + GGA : -0.269769E-01 0.479750E-01 0.178516E+00 + Van der Waals : 0.753147E-05 -0.248681E-05 -0.337290E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.261674E-03 -0.197669E-02 -0.347391E-01 + atom # 61 + Hellmann-Feynman : 0.598616E-01 -0.424289E-01 -0.685998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223208E-05 0.196990E-05 -0.134748E-03 + Hartree pot. SCF incomplete : -0.413809E-07 0.183400E-06 0.628686E-05 + Pulay + GGA : -0.578172E-01 0.424671E-01 0.655292E+00 + Van der Waals : 0.186727E-05 -0.371970E-05 -0.373676E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.204394E-02 0.365824E-04 -0.312082E-01 + atom # 62 + Hellmann-Feynman : -0.918534E-01 -0.190438E-01 0.495963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467226E-06 0.574778E-05 0.111513E-03 + Hartree pot. SCF incomplete : 0.392961E-06 -0.763143E-07 -0.481950E-06 + Pulay + GGA : 0.914264E-01 0.193289E-01 -0.496193E+00 + Van der Waals : 0.735755E-04 0.407696E-04 -0.397607E-03 + ---------------------------------------------------------------- + Total forces( 62) : -0.352484E-03 0.331587E-03 -0.517262E-03 + atom # 63 + Hellmann-Feynman : -0.119559E-02 0.145927E-01 0.445311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156057E-04 0.729015E-05 0.174511E-03 + Hartree pot. SCF incomplete : 0.141661E-06 -0.201798E-06 0.105239E-05 + Pulay + GGA : 0.101831E-02 -0.144830E-01 -0.446096E+00 + Van der Waals : 0.594998E-04 0.533820E-04 -0.140358E-03 + ---------------------------------------------------------------- + Total forces( 63) : -0.133250E-03 0.170114E-03 -0.749737E-03 + atom # 64 + Hellmann-Feynman : 0.592487E-02 -0.622147E-01 -0.454904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.509699E-05 0.625396E-06 -0.111811E-03 + Hartree pot. SCF incomplete : 0.263499E-06 -0.674738E-07 0.997586E-06 + Pulay + GGA : -0.612546E-02 0.623530E-01 0.453626E+00 + Van der Waals : 0.123894E-04 0.681200E-04 0.377812E-03 + ---------------------------------------------------------------- + Total forces( 64) : -0.193035E-03 0.206970E-03 -0.101057E-02 + atom # 65 + Hellmann-Feynman : 0.657388E-01 0.729996E-01 0.795151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165839E-04 0.848088E-05 0.332520E-03 + Hartree pot. SCF incomplete : -0.113914E-05 0.218577E-05 0.408504E-06 + Pulay + GGA : -0.652419E-01 -0.736157E-01 -0.796853E+00 + Van der Waals : -0.102155E-03 0.673315E-04 0.508305E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.377052E-03 -0.538070E-03 -0.860439E-03 + atom # 66 + Hellmann-Feynman : 0.432209E-01 -0.378618E-01 -0.484850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681802E-05 0.367778E-05 -0.223849E-03 + Hartree pot. SCF incomplete : 0.433308E-06 0.692587E-06 -0.504938E-07 + Pulay + GGA : -0.435516E-01 0.378956E-01 0.483498E+00 + Van der Waals : 0.244275E-04 0.141183E-03 0.226059E-03 + ---------------------------------------------------------------- + Total forces( 66) : -0.312736E-03 0.179311E-03 -0.134994E-02 + atom # 67 + Hellmann-Feynman : -0.898234E-02 -0.111757E+00 0.133090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707985E-05 -0.256371E-04 -0.143305E-03 + Hartree pot. SCF incomplete : 0.367213E-07 0.942068E-06 0.144968E-05 + Pulay + GGA : 0.856114E-02 0.111790E+00 -0.134314E+00 + Van der Waals : 0.136815E-05 0.164937E-03 0.212497E-03 + ---------------------------------------------------------------- + Total forces( 67) : -0.426877E-03 0.173253E-03 -0.115313E-02 + atom # 68 + Hellmann-Feynman : -0.235516E+00 0.382698E+00 -0.145539E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468336E-03 0.214435E-02 0.468596E-02 + Hartree pot. SCF incomplete : -0.223358E-05 0.600328E-06 0.204082E-05 + Pulay + GGA : 0.241377E+00 -0.392151E+00 0.146296E+02 + Van der Waals : -0.451766E-02 0.563752E-02 -0.830048E-01 + ---------------------------------------------------------------- + Total forces( 68) : 0.180927E-02 -0.167082E-02 -0.263911E-02 + atom # 69 + Hellmann-Feynman : -0.108047E+00 0.175556E+00 0.274942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185236E-04 -0.136341E-04 0.185907E-02 + Hartree pot. SCF incomplete : -0.230223E-06 0.175826E-05 -0.337629E-05 + Pulay + GGA : 0.107509E+00 -0.175608E+00 -0.278983E+00 + Van der Waals : 0.184452E-03 -0.229363E-03 0.254314E-02 + ---------------------------------------------------------------- + Total forces( 69) : -0.371636E-03 -0.293341E-03 0.357555E-03 + atom # 70 + Hellmann-Feynman : -0.659757E-01 0.692365E-01 -0.211275E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131726E-02 0.359822E-03 -0.697218E-02 + Hartree pot. SCF incomplete : 0.930513E-07 0.816773E-07 -0.128077E-05 + Pulay + GGA : 0.657431E-01 -0.706553E-01 0.217607E+01 + Van der Waals : 0.167566E-03 -0.850058E-06 -0.579395E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.125232E-02 -0.105978E-02 -0.159151E-02 + atom # 71 + Hellmann-Feynman : 0.109154E+00 -0.628524E-01 0.197023E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110476E-03 0.447924E-04 0.457871E-02 + Hartree pot. SCF incomplete : -0.528549E-07 0.310728E-07 -0.112062E-05 + Pulay + GGA : -0.106762E+00 0.614698E-01 -0.198106E+01 + Van der Waals : 0.147285E-04 -0.973392E-05 0.584545E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.229649E-02 -0.134749E-02 0.522084E-01 + atom # 72 + Hellmann-Feynman : 0.108828E+00 -0.627540E-01 0.144092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.599819E-03 0.305387E-03 -0.966763E-03 + Hartree pot. SCF incomplete : 0.181953E-06 -0.104560E-06 -0.137946E-05 + Pulay + GGA : -0.103391E+00 0.596089E-01 -0.144694E+02 + Van der Waals : 0.219662E-04 -0.127577E-04 0.885419E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.485850E-02 -0.285257E-02 0.273134E-01 + atom # 73 + Hellmann-Feynman : 0.140086E+00 -0.809223E-01 -0.201338E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307587E-04 -0.169435E-04 -0.706582E-04 + Hartree pot. SCF incomplete : -0.193556E-06 0.111117E-06 0.162277E-05 + Pulay + GGA : -0.139999E+00 0.808716E-01 0.196326E-01 + Van der Waals : -0.110417E-03 0.650759E-04 0.162591E-03 + ---------------------------------------------------------------- + Total forces( 73) : 0.759200E-05 -0.249121E-05 -0.407684E-03 + atom # 74 + Hellmann-Feynman : 0.119076E-01 -0.786670E-01 -0.186223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148163E-04 -0.137670E-04 -0.149502E-02 + Hartree pot. SCF incomplete : -0.456900E-06 0.339893E-06 0.190689E-05 + Pulay + GGA : -0.107244E-01 0.753684E-01 0.154772E+00 + Van der Waals : 0.414978E-05 -0.235102E-05 -0.335851E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.120171E-02 -0.331438E-02 -0.363024E-01 + atom # 75 + Hellmann-Feynman : 0.317917E-02 -0.190366E-02 -0.661007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160747E-04 -0.866443E-05 -0.149300E-03 + Hartree pot. SCF incomplete : -0.167229E-06 0.951057E-07 0.605583E-05 + Pulay + GGA : -0.214936E-02 0.128352E-02 0.629030E+00 + Van der Waals : 0.356620E-04 -0.209632E-04 -0.397228E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.108138E-02 -0.649669E-03 -0.325177E-01 + atom # 76 + Hellmann-Feynman : 0.408189E-02 -0.233668E-02 0.538664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766635E-05 -0.371790E-05 0.116833E-03 + Hartree pot. SCF incomplete : -0.342928E-06 0.197014E-06 -0.807102E-06 + Pulay + GGA : -0.427576E-02 0.244127E-02 -0.538324E+00 + Van der Waals : -0.270074E-04 0.237973E-04 -0.357149E-03 + ---------------------------------------------------------------- + Total forces( 76) : -0.213549E-03 0.124869E-03 0.993426E-04 + atom # 77 + Hellmann-Feynman : 0.611365E-03 -0.351112E-01 0.491952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.838338E-05 0.511404E-06 0.206898E-03 + Hartree pot. SCF incomplete : 0.146654E-06 -0.163666E-06 0.820886E-06 + Pulay + GGA : -0.616110E-03 0.351882E-01 -0.492454E+00 + Van der Waals : -0.122186E-04 0.587401E-04 -0.183859E-03 + ---------------------------------------------------------------- + Total forces( 77) : -0.252000E-04 0.136147E-03 -0.478212E-03 + atom # 78 + Hellmann-Feynman : -0.402484E-01 0.232888E-01 -0.503759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.911566E-05 0.565815E-05 -0.129071E-03 + Hartree pot. SCF incomplete : 0.507547E-06 -0.293968E-06 0.135365E-05 + Pulay + GGA : 0.400625E-01 -0.231813E-01 0.502831E+00 + Van der Waals : -0.119060E-04 0.109441E-04 0.467935E-03 + ---------------------------------------------------------------- + Total forces( 78) : -0.206397E-03 0.123823E-03 -0.588322E-03 + atom # 79 + Hellmann-Feynman : 0.177944E+00 -0.102812E+00 0.681157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225799E-05 0.412766E-05 0.354203E-03 + Hartree pot. SCF incomplete : -0.264021E-05 0.152136E-05 0.394700E-05 + Pulay + GGA : -0.177523E+00 0.102545E+00 -0.680718E+00 + Van der Waals : -0.157496E-03 0.127035E-03 0.348365E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.258563E-03 -0.134313E-03 0.114553E-02 + atom # 80 + Hellmann-Feynman : -0.192128E-01 0.591623E-01 -0.501773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.600436E-05 0.240934E-04 -0.236939E-03 + Hartree pot. SCF incomplete : 0.361084E-07 0.720587E-06 -0.812824E-06 + Pulay + GGA : 0.189050E-01 -0.588597E-01 0.501972E+00 + Van der Waals : 0.329069E-05 0.801668E-05 0.312052E-03 + ---------------------------------------------------------------- + Total forces( 80) : -0.298430E-03 0.335422E-03 0.272660E-03 + atom # 81 + Hellmann-Feynman : -0.596780E-01 0.345043E-01 0.792248E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168127E-04 0.100205E-04 -0.172509E-03 + Hartree pot. SCF incomplete : -0.645370E-06 0.364523E-06 0.119896E-05 + Pulay + GGA : 0.590603E-01 -0.341670E-01 -0.786572E-01 + Van der Waals : 0.268387E-04 0.940541E-05 0.279927E-03 + ---------------------------------------------------------------- + Total forces( 81) : -0.608361E-03 0.357037E-03 0.676144E-03 + atom # 82 + Hellmann-Feynman : -0.463079E+01 0.267400E+01 -0.532358E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.987595E-02 -0.566460E-02 0.171536E-01 + Hartree pot. SCF incomplete : 0.881239E-05 -0.510140E-05 0.830789E-05 + Pulay + GGA : 0.462160E+01 -0.266871E+01 0.537578E+01 + Van der Waals : -0.217389E-03 0.133024E-03 -0.863953E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.480236E-03 -0.251681E-03 -0.170248E-01 + atom # 83 + Hellmann-Feynman : 0.202781E+00 -0.188723E+00 0.241302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204468E-03 -0.813932E-05 0.203084E-02 + Hartree pot. SCF incomplete : -0.864641E-06 0.758318E-06 -0.115038E-05 + Pulay + GGA : -0.201061E+00 0.186381E+00 -0.248781E+00 + Van der Waals : -0.218199E-03 0.315404E-03 0.283170E-02 + ---------------------------------------------------------------- + Total forces( 83) : 0.170552E-02 -0.203376E-02 -0.261799E-02 + atom # 84 + Hellmann-Feynman : -0.787236E+00 0.454279E+00 -0.120804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.865146E-04 0.725515E-04 -0.482101E-02 + Hartree pot. SCF incomplete : -0.231794E-07 -0.494929E-08 0.719477E-05 + Pulay + GGA : 0.792736E+00 -0.457447E+00 0.125951E+01 + Van der Waals : -0.101688E-02 0.592306E-03 -0.541347E-01 + ---------------------------------------------------------------- + Total forces( 84) : 0.439688E-02 -0.250352E-02 -0.747272E-02 + atom # 85 + Hellmann-Feynman : 0.146271E+00 0.845551E-01 0.195767E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.324539E-03 -0.206128E-03 0.485806E-02 + Hartree pot. SCF incomplete : -0.289369E-07 -0.159082E-07 -0.734236E-06 + Pulay + GGA : -0.139942E+00 -0.809031E-01 -0.196888E+01 + Van der Waals : 0.282604E-04 -0.297071E-04 0.584916E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.603315E-02 0.341612E-02 0.521360E-01 + atom # 86 + Hellmann-Feynman : 0.154995E+00 -0.237529E-01 0.144572E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711106E-03 -0.195622E-03 -0.118152E-02 + Hartree pot. SCF incomplete : -0.109557E-06 -0.281447E-06 -0.910491E-06 + Pulay + GGA : -0.148001E+00 0.231988E-01 -0.145186E+02 + Van der Waals : 0.298351E-04 0.305997E-04 0.885208E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.631197E-02 -0.719401E-03 0.259463E-01 + atom # 87 + Hellmann-Feynman : -0.869259E-02 -0.499495E-02 -0.556291E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259817E-04 0.154905E-04 -0.383609E-04 + Hartree pot. SCF incomplete : 0.177852E-06 0.104520E-06 0.218949E-05 + Pulay + GGA : 0.863752E-02 0.496551E-02 0.551672E-01 + Van der Waals : -0.440877E-04 -0.259696E-04 0.116933E-03 + ---------------------------------------------------------------- + Total forces( 87) : -0.730009E-04 -0.398074E-04 -0.381143E-03 + atom # 88 + Hellmann-Feynman : 0.739672E-01 0.289641E-01 -0.186312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193726E-04 -0.591799E-05 -0.149526E-02 + Hartree pot. SCF incomplete : -0.525657E-06 0.224450E-06 0.190427E-05 + Pulay + GGA : -0.705599E-01 -0.284018E-01 0.154858E+00 + Van der Waals : 0.333980E-05 -0.324594E-05 -0.335773E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.342943E-02 0.553339E-03 -0.363053E-01 + atom # 89 + Hellmann-Feynman : 0.537943E-01 -0.144215E-01 -0.661375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232342E-04 0.117416E-04 -0.153760E-03 + Hartree pot. SCF incomplete : -0.368982E-06 0.130970E-06 0.577445E-05 + Pulay + GGA : -0.517903E-01 0.138343E-01 0.632421E+00 + Van der Waals : 0.722286E-07 -0.933450E-05 -0.376895E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.202692E-02 -0.584634E-03 -0.294787E-01 + atom # 90 + Hellmann-Feynman : -0.823008E-01 -0.475585E-01 0.514999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.850997E-05 0.490394E-05 0.122969E-03 + Hartree pot. SCF incomplete : -0.287543E-06 -0.164515E-06 -0.542114E-06 + Pulay + GGA : 0.819374E-01 0.473533E-01 -0.515145E+00 + Van der Waals : 0.160164E-04 0.140782E-04 -0.430454E-03 + ---------------------------------------------------------------- + Total forces( 90) : -0.339142E-03 -0.186394E-03 -0.454199E-03 + atom # 91 + Hellmann-Feynman : 0.306791E-01 0.170206E-01 0.491974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.370488E-05 0.792080E-05 0.206571E-03 + Hartree pot. SCF incomplete : 0.213047E-06 -0.465930E-07 0.821772E-06 + Pulay + GGA : -0.307471E-01 -0.170539E-01 -0.492478E+00 + Van der Waals : -0.556628E-04 -0.147204E-04 -0.181400E-03 + ---------------------------------------------------------------- + Total forces( 91) : -0.127156E-03 -0.401821E-04 -0.478130E-03 + atom # 92 + Hellmann-Feynman : -0.159762E-01 -0.689652E-01 -0.486001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.847995E-05 0.129940E-04 -0.114211E-03 + Hartree pot. SCF incomplete : 0.148921E-06 0.156913E-06 0.972360E-06 + Pulay + GGA : 0.156879E-01 0.688462E-01 0.484701E+00 + Van der Waals : -0.316981E-04 0.231369E-04 0.405595E-03 + ---------------------------------------------------------------- + Total forces( 92) : -0.328380E-03 -0.827230E-04 -0.100725E-02 + atom # 93 + Hellmann-Feynman : 0.402133E-01 0.231062E-01 0.814852E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257842E-05 0.139982E-05 0.256507E-03 + Hartree pot. SCF incomplete : -0.195559E-05 -0.112942E-05 0.141229E-05 + Pulay + GGA : -0.392821E-01 -0.225631E-01 -0.815384E+00 + Van der Waals : -0.178239E-03 -0.986123E-04 0.449573E-03 + ---------------------------------------------------------------- + Total forces( 93) : 0.753569E-03 0.444733E-03 0.175771E-03 + atom # 94 + Hellmann-Feynman : -0.608643E-01 -0.129557E-01 -0.501742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168696E-04 -0.171423E-04 -0.237463E-03 + Hartree pot. SCF incomplete : -0.616117E-06 -0.405104E-06 -0.820321E-06 + Pulay + GGA : 0.604379E-01 0.130576E-01 0.501931E+00 + Van der Waals : 0.105495E-04 0.144889E-04 0.320497E-03 + ---------------------------------------------------------------- + Total forces( 94) : -0.433329E-03 0.988983E-04 0.270643E-03 + atom # 95 + Hellmann-Feynman : -0.115472E-01 -0.336639E-01 0.164755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164888E-04 0.602396E-05 -0.183436E-03 + Hartree pot. SCF incomplete : -0.135448E-05 -0.679965E-06 0.432250E-06 + Pulay + GGA : 0.115811E-01 0.338999E-01 -0.165208E+00 + Van der Waals : -0.603163E-04 -0.476815E-04 0.215308E-03 + ---------------------------------------------------------------- + Total forces( 95) : -0.112989E-04 0.193601E-03 -0.420366E-03 + atom # 96 + Hellmann-Feynman : -0.100842E+01 -0.581396E+00 -0.136423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.543037E-02 -0.308978E-02 0.587756E-02 + Hartree pot. SCF incomplete : -0.144017E-05 -0.810605E-06 -0.109134E-05 + Pulay + GGA : 0.101926E+01 0.587582E+00 0.137193E+02 + Van der Waals : -0.981793E-02 -0.560373E-02 -0.792690E-01 + ---------------------------------------------------------------- + Total forces( 96) : -0.440822E-02 -0.250853E-02 0.357782E-02 + atom # 97 + Hellmann-Feynman : 0.264674E+00 -0.812835E-01 0.241386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111794E-03 -0.171504E-03 0.202704E-02 + Hartree pot. SCF incomplete : -0.108157E-05 0.355563E-06 -0.118570E-05 + Pulay + GGA : -0.261765E+00 0.809582E-01 -0.248817E+00 + Van der Waals : -0.382348E-03 0.671469E-04 0.281059E-02 + ---------------------------------------------------------------- + Total forces( 97) : 0.263791E-02 -0.429292E-03 -0.259482E-02 + atom # 98 + Hellmann-Feynman : -0.256660E+00 -0.330625E-01 -0.197664E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.436013E-03 -0.199738E-02 -0.848230E-02 + Hartree pot. SCF incomplete : 0.567861E-05 0.133965E-05 -0.427447E-05 + Pulay + GGA : 0.256515E+00 0.355971E-01 0.204426E+01 + Van der Waals : -0.325418E-03 -0.334494E-03 -0.571140E-01 + ---------------------------------------------------------------- + Total forces( 98) : -0.900312E-03 0.204095E-03 0.202582E-02 + atom # 99 + Hellmann-Feynman : 0.104879E+00 0.111818E+00 0.198013E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189781E-03 -0.236977E-03 0.487991E-02 + Hartree pot. SCF incomplete : -0.784456E-07 0.217255E-06 -0.159225E-05 + Pulay + GGA : -0.100595E+00 -0.106787E+00 -0.198921E+01 + Van der Waals : 0.411727E-04 -0.370808E-04 0.585287E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.413552E-02 0.475748E-02 0.543226E-01 + atom # 100 + Hellmann-Feynman : 0.568898E-01 0.146216E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489442E-03 -0.578842E-03 -0.118156E-02 + Hartree pot. SCF incomplete : -0.297185E-06 0.443264E-07 -0.913232E-06 + Pulay + GGA : -0.538712E-01 -0.139881E+00 -0.145184E+02 + Van der Waals : 0.358304E-05 0.743392E-04 0.885201E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.253238E-02 0.583092E-02 0.259388E-01 + atom # 101 + Hellmann-Feynman : 0.707897E-01 -0.250196E-01 -0.771104E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150186E-04 0.219214E-04 -0.315995E-04 + Hartree pot. SCF incomplete : 0.314196E-07 0.671164E-07 0.218297E-05 + Pulay + GGA : -0.707394E-01 0.249086E-01 0.766305E-01 + Van der Waals : -0.413058E-04 0.903358E-05 0.115688E-03 + ---------------------------------------------------------------- + Total forces( 101) : -0.598278E-05 -0.799399E-04 -0.393570E-03 + atom # 102 + Hellmann-Feynman : 0.620818E-01 0.495592E-01 -0.186285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456788E-05 0.196593E-04 -0.149520E-02 + Hartree pot. SCF incomplete : -0.680398E-07 -0.568119E-06 0.190461E-05 + Pulay + GGA : -0.598545E-01 -0.469520E-01 0.154833E+00 + Van der Waals : -0.616147E-06 0.405129E-05 -0.335795E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.223126E-02 0.263035E-02 -0.363037E-01 + atom # 103 + Hellmann-Feynman : 0.144480E-01 0.537595E-01 -0.661387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213645E-04 0.150550E-04 -0.153801E-03 + Hartree pot. SCF incomplete : -0.690048E-07 -0.389164E-06 0.577440E-05 + Pulay + GGA : -0.139302E-01 -0.517732E-01 0.632431E+00 + Van der Waals : -0.770519E-05 0.448507E-05 -0.377644E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.531419E-03 0.200545E-02 -0.294820E-01 + atom # 104 + Hellmann-Feynman : 0.623961E-01 -0.699296E-01 0.495958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.449941E-05 -0.228257E-05 0.111011E-03 + Hartree pot. SCF incomplete : -0.135494E-06 0.379754E-06 -0.481715E-06 + Pulay + GGA : -0.624275E-01 0.694394E-01 -0.496199E+00 + Van der Waals : -0.674390E-04 0.405694E-04 -0.390527E-03 + ---------------------------------------------------------------- + Total forces( 104) : -0.103409E-03 -0.451495E-03 -0.520710E-03 + atom # 105 + Hellmann-Feynman : 0.301158E-01 0.180538E-01 0.491977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458355E-05 -0.696180E-05 0.206433E-03 + Hartree pot. SCF incomplete : 0.679683E-07 0.207599E-06 0.819416E-06 + Pulay + GGA : -0.301800E-01 -0.180892E-01 -0.492481E+00 + Van der Waals : -0.425112E-04 -0.404536E-04 -0.179427E-03 + ---------------------------------------------------------------- + Total forces( 105) : -0.102093E-03 -0.826560E-04 -0.476774E-03 + atom # 106 + Hellmann-Feynman : -0.677346E-01 0.205993E-01 -0.485891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706445E-05 -0.145880E-04 -0.114296E-03 + Hartree pot. SCF incomplete : 0.209661E-06 0.452889E-07 0.974523E-06 + Pulay + GGA : 0.674847E-01 -0.207783E-01 0.484588E+00 + Van der Waals : 0.805608E-06 -0.382511E-04 0.408672E-03 + ---------------------------------------------------------------- + Total forces( 106) : -0.241826E-03 -0.231736E-03 -0.100755E-02 + atom # 107 + Hellmann-Feynman : -0.961522E-01 0.203807E-01 0.795122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193226E-05 -0.145275E-04 0.335336E-03 + Hartree pot. SCF incomplete : -0.132612E-05 -0.206911E-05 0.384327E-06 + Pulay + GGA : 0.964332E-01 -0.195983E-01 -0.796825E+00 + Van der Waals : 0.955981E-05 -0.147340E-03 0.516228E-03 + ---------------------------------------------------------------- + Total forces( 107) : 0.291168E-03 0.618518E-03 -0.851458E-03 + atom # 108 + Hellmann-Feynman : -0.416062E-01 -0.462152E-01 -0.501722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230133E-04 -0.671001E-05 -0.237412E-03 + Hartree pot. SCF incomplete : -0.654495E-06 -0.329691E-06 -0.819315E-06 + Pulay + GGA : 0.414842E-01 0.458102E-01 0.501915E+00 + Van der Waals : 0.109171E-04 0.483668E-05 0.314932E-03 + ---------------------------------------------------------------- + Total forces( 108) : -0.134762E-03 -0.407194E-03 0.268930E-03 + atom # 109 + Hellmann-Feynman : -0.349652E-01 0.680850E-02 0.164788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150464E-04 0.994498E-05 -0.182619E-03 + Hartree pot. SCF incomplete : -0.127244E-05 -0.821774E-06 0.424220E-06 + Pulay + GGA : 0.351713E-01 -0.687257E-02 -0.165245E+00 + Van der Waals : -0.686165E-04 -0.318929E-04 0.216689E-03 + ---------------------------------------------------------------- + Total forces( 109) : 0.151217E-03 -0.868447E-04 -0.422362E-03 + atom # 110 + Hellmann-Feynman : -0.214062E+00 -0.395663E+00 -0.145547E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203259E-02 -0.645479E-03 0.470681E-02 + Hartree pot. SCF incomplete : 0.614120E-06 -0.224208E-05 0.205391E-05 + Pulay + GGA : 0.219263E+00 0.405693E+00 0.146302E+02 + Van der Waals : -0.263878E-02 -0.692855E-02 -0.828609E-01 + ---------------------------------------------------------------- + Total forces( 110) : 0.530251E-03 0.245398E-02 -0.263210E-02 + atom # 111 + Hellmann-Feynman : 0.621362E-01 0.269539E+00 0.241317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.930838E-04 0.184908E-03 0.203637E-02 + Hartree pot. SCF incomplete : -0.230127E-06 -0.111164E-05 -0.118016E-05 + Pulay + GGA : -0.609476E-01 -0.266840E+00 -0.248749E+00 + Van der Waals : -0.154922E-03 -0.360306E-03 0.280589E-02 + ---------------------------------------------------------------- + Total forces( 111) : 0.940430E-03 0.252315E-02 -0.259055E-02 + atom # 112 + Hellmann-Feynman : -0.156717E+00 -0.206013E+00 -0.197704E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196095E-02 0.636063E-03 -0.848552E-02 + Hartree pot. SCF incomplete : 0.405488E-05 0.421199E-05 -0.427734E-05 + Pulay + GGA : 0.158876E+00 0.204579E+00 0.204465E+01 + Van der Waals : -0.489252E-03 -0.576607E-04 -0.571181E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.287894E-03 -0.850944E-03 0.200361E-02 + atom # 113 + Hellmann-Feynman : -0.761524E-05 0.191760E+00 0.187554E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244089E-07 -0.293595E-03 0.538570E-02 + Hartree pot. SCF incomplete : -0.167036E-11 0.182643E-07 -0.102045E-05 + Pulay + GGA : 0.704257E-05 -0.185210E+00 -0.188538E+01 + Van der Waals : 0.387531E-04 -0.447650E-04 0.585941E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.381560E-04 0.621147E-02 0.541345E-01 + atom # 114 + Hellmann-Feynman : 0.234718E-01 0.138843E+00 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.470367E-04 -0.750931E-03 -0.196035E-02 + Hartree pot. SCF incomplete : -0.188687E-06 -0.210025E-06 -0.116295E-05 + Pulay + GGA : -0.217225E-01 -0.133601E+00 -0.144428E+02 + Van der Waals : -0.335677E-04 0.907772E-04 0.884766E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.166852E-02 0.458160E-02 0.211816E-01 + atom # 115 + Hellmann-Feynman : 0.164480E-05 0.225583E-01 -0.126186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111840E-07 -0.147534E-04 -0.201227E-04 + Hartree pot. SCF incomplete : 0.400779E-09 -0.437835E-06 0.187443E-05 + Pulay + GGA : -0.204370E-05 -0.224592E-01 0.125634E+00 + Van der Waals : 0.770591E-08 -0.331240E-04 0.178990E-03 + ---------------------------------------------------------------- + Total forces( 115) : -0.379606E-06 0.507718E-04 -0.391372E-03 + atom # 116 + Hellmann-Feynman : -0.283674E-04 0.139432E+00 -0.211658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.310460E-08 0.128622E-05 -0.149803E-02 + Hartree pot. SCF incomplete : -0.124179E-09 -0.161971E-06 0.209580E-05 + Pulay + GGA : 0.268758E-04 -0.135195E+00 0.180233E+00 + Van der Waals : -0.220935E-06 0.104051E-04 -0.336060E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.170952E-05 0.424886E-02 -0.362816E-01 + atom # 117 + Hellmann-Feynman : 0.685689E-02 0.730867E-01 -0.685904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.893611E-07 -0.186799E-05 -0.134896E-03 + Hartree pot. SCF incomplete : -0.137388E-06 -0.130874E-06 0.628919E-05 + Pulay + GGA : -0.793454E-02 -0.713780E-01 0.655202E+00 + Van der Waals : 0.251926E-05 0.441376E-05 -0.374199E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.107518E-02 0.171109E-02 -0.312046E-01 + atom # 118 + Hellmann-Feynman : -0.855752E-05 0.749679E-01 0.565205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149655E-07 -0.110374E-04 0.991812E-04 + Hartree pot. SCF incomplete : -0.827227E-09 0.256108E-06 -0.104589E-05 + Pulay + GGA : 0.763549E-05 -0.754537E-01 -0.565485E+00 + Van der Waals : -0.962015E-07 0.685792E-06 -0.459642E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.100409E-05 -0.495914E-03 -0.641334E-03 + atom # 119 + Hellmann-Feynman : -0.342962E-05 -0.439334E-02 0.449028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588752E-08 -0.353749E-05 0.204936E-03 + Hartree pot. SCF incomplete : -0.775917E-09 0.135112E-06 0.709455E-06 + Pulay + GGA : 0.301293E-05 0.427627E-02 -0.449607E+00 + Van der Waals : -0.187380E-06 -0.318600E-04 -0.251754E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.610730E-06 -0.152339E-03 -0.625866E-03 + atom # 120 + Hellmann-Feynman : 0.509442E-01 0.362337E-01 -0.454876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225055E-05 -0.491520E-05 -0.112013E-03 + Hartree pot. SCF incomplete : -0.798271E-07 0.252407E-06 0.996969E-06 + Pulay + GGA : -0.509622E-01 -0.364599E-01 0.453596E+00 + Van der Waals : -0.623741E-04 -0.293062E-04 0.380797E-03 + ---------------------------------------------------------------- + Total forces( 120) : -0.782016E-04 -0.260175E-03 -0.100998E-02 + atom # 121 + Hellmann-Feynman : 0.108161E-04 -0.111440E+00 0.706449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130350E-08 -0.402448E-04 0.298062E-03 + Hartree pot. SCF incomplete : -0.126408E-08 -0.767074E-06 -0.890476E-06 + Pulay + GGA : -0.968554E-05 0.111878E+00 -0.708771E+00 + Van der Waals : -0.186647E-06 0.152194E-03 0.286224E-03 + ---------------------------------------------------------------- + Total forces( 121) : 0.943931E-06 0.549601E-03 -0.173823E-02 + atom # 122 + Hellmann-Feynman : -0.796183E-05 0.194546E-01 -0.491114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108830E-07 -0.133775E-04 -0.240584E-03 + Hartree pot. SCF incomplete : 0.518631E-10 0.292068E-06 0.281272E-07 + Pulay + GGA : 0.758485E-05 -0.202873E-01 0.490538E+00 + Van der Waals : 0.241005E-06 -0.371873E-04 0.273208E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.125040E-06 -0.882931E-03 -0.542766E-03 + atom # 123 + Hellmann-Feynman : 0.101301E+00 0.480329E-01 0.133033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.253738E-04 0.712354E-05 -0.141703E-03 + Hartree pot. SCF incomplete : -0.841801E-06 -0.428174E-06 0.144592E-05 + Pulay + GGA : -0.101125E+00 -0.483723E-01 -0.134260E+00 + Van der Waals : -0.128178E-03 -0.963986E-04 0.211153E-03 + ---------------------------------------------------------------- + Total forces( 123) : 0.718177E-04 -0.429073E-03 -0.115659E-02 + atom # 124 + Hellmann-Feynman : -0.379213E-04 -0.359608E-01 -0.141430E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.578855E-06 0.546709E-04 0.667064E-02 + Hartree pot. SCF incomplete : 0.111149E-08 0.962644E-06 -0.459595E-05 + Pulay + GGA : 0.180602E-04 0.368224E-01 0.142235E+02 + Van der Waals : 0.205461E-04 0.284758E-03 -0.882827E-01 + ---------------------------------------------------------------- + Total forces( 124) : 0.107232E-06 0.120205E-02 -0.112902E-02 + atom # 125 + Hellmann-Feynman : 0.228154E-04 -0.105847E+00 0.348598E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206716E-06 -0.957541E-04 0.203548E-02 + Hartree pot. SCF incomplete : -0.238376E-08 -0.343471E-05 0.137144E-05 + Pulay + GGA : -0.157562E-04 0.108703E+00 -0.355993E+00 + Van der Waals : -0.134992E-05 0.279697E-03 0.237349E-02 + ---------------------------------------------------------------- + Total forces( 125) : 0.550024E-05 0.303701E-02 -0.298435E-02 + atom # 126 + Hellmann-Feynman : -0.270463E-01 -0.919002E-01 -0.211286E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.954390E-03 0.988913E-03 -0.695927E-02 + Hartree pot. SCF incomplete : -0.101137E-06 0.743903E-07 -0.128062E-05 + Pulay + GGA : 0.284376E-01 0.923356E-01 0.217618E+01 + Van der Waals : -0.118896E-03 0.215349E-03 -0.579616E-01 + ---------------------------------------------------------------- + Total forces( 126) : 0.317985E-03 0.163966E-02 -0.160419E-02 + atom # 127 + Hellmann-Feynman : 0.226404E-01 0.132407E-01 0.193212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.620763E-05 -0.152983E-04 0.552841E-02 + Hartree pot. SCF incomplete : 0.322952E-06 0.187979E-06 -0.275234E-06 + Pulay + GGA : -0.217332E-01 -0.127192E-01 -0.193885E+01 + Van der Waals : 0.195364E-04 -0.331583E-04 0.586379E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.933275E-03 0.473261E-03 0.574355E-01 + atom # 128 + Hellmann-Feynman : 0.159789E-04 0.233281E+00 0.141993E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.862105E-08 -0.225658E-03 -0.344710E-02 + Hartree pot. SCF incomplete : 0.821881E-10 0.383238E-06 -0.624648E-06 + Pulay + GGA : -0.160768E-04 -0.225955E+00 -0.142689E+02 + Van der Waals : -0.408547E-04 0.507876E-04 0.884243E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.409612E-04 0.715152E-02 0.153864E-01 + atom # 129 + Hellmann-Feynman : -0.179148E+00 -0.103445E+00 -0.126477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266527E-04 -0.145594E-04 -0.114349E-04 + Hartree pot. SCF incomplete : 0.481974E-07 0.237086E-07 0.139860E-05 + Pulay + GGA : 0.179018E+00 0.103369E+00 0.126117E+00 + Van der Waals : 0.134402E-03 0.791895E-04 0.122523E-03 + ---------------------------------------------------------------- + Total forces( 129) : -0.214284E-04 -0.112602E-04 -0.247250E-03 + atom # 130 + Hellmann-Feynman : 0.470319E-01 0.568770E-01 -0.158324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453573E-05 0.571617E-05 -0.149380E-02 + Hartree pot. SCF incomplete : -0.528058E-07 0.906788E-07 0.195590E-05 + Pulay + GGA : -0.447761E-01 -0.554753E-01 0.131720E+00 + Van der Waals : -0.194562E-06 -0.148886E-06 -0.338046E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.225104E-02 0.140741E-02 -0.314767E-01 + atom # 131 + Hellmann-Feynman : 0.115999E-04 -0.365583E-01 -0.742234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.762107E-08 0.457335E-05 -0.140136E-03 + Hartree pot. SCF incomplete : 0.526600E-09 0.284911E-06 0.602816E-05 + Pulay + GGA : -0.105438E-04 0.367742E-01 0.713258E+00 + Van der Waals : -0.645245E-07 0.201648E-05 -0.363717E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.984450E-06 0.222817E-03 -0.294738E-01 + atom # 132 + Hellmann-Feynman : -0.791372E-01 -0.456550E-01 0.518129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103968E-04 -0.540358E-05 0.115476E-03 + Hartree pot. SCF incomplete : 0.124680E-06 0.683364E-07 -0.459973E-06 + Pulay + GGA : 0.789670E-01 0.455678E-01 -0.518673E+00 + Van der Waals : 0.878155E-04 0.506672E-04 -0.344517E-03 + ---------------------------------------------------------------- + Total forces( 132) : -0.926898E-04 -0.418112E-04 -0.773495E-03 + atom # 133 + Hellmann-Feynman : 0.902333E-02 0.102752E-02 0.457422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670321E-05 0.385609E-05 0.211379E-03 + Hartree pot. SCF incomplete : 0.445640E-07 0.205639E-06 0.981853E-06 + Pulay + GGA : -0.898071E-02 -0.102818E-02 -0.457946E+00 + Van der Waals : -0.127502E-04 -0.608767E-05 -0.223310E-03 + ---------------------------------------------------------------- + Total forces( 133) : 0.366200E-04 -0.268491E-05 -0.535494E-03 + atom # 134 + Hellmann-Feynman : 0.615972E-05 -0.124670E+00 -0.432756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196721E-08 0.531226E-05 -0.100638E-03 + Hartree pot. SCF incomplete : 0.353705E-09 0.639269E-06 0.139685E-05 + Pulay + GGA : -0.609662E-05 0.124308E+00 0.431898E+00 + Van der Waals : 0.346011E-06 0.142507E-03 0.380781E-03 + ---------------------------------------------------------------- + Total forces( 134) : 0.407497E-06 -0.214115E-03 -0.576663E-03 + atom # 135 + Hellmann-Feynman : -0.168109E-01 -0.972607E-02 0.666541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237016E-04 -0.125606E-04 0.312875E-03 + Hartree pot. SCF incomplete : 0.658452E-06 0.374469E-06 -0.154002E-05 + Pulay + GGA : 0.168374E-01 0.976088E-02 -0.667591E+00 + Van der Waals : -0.165810E-04 -0.110034E-04 0.256262E-03 + ---------------------------------------------------------------- + Total forces( 135) : -0.131410E-04 0.116138E-04 -0.481887E-03 + atom # 136 + Hellmann-Feynman : -0.729777E-01 0.548048E-01 -0.528760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761940E-06 0.111776E-04 -0.252324E-03 + Hartree pot. SCF incomplete : 0.774969E-06 0.262974E-06 -0.466113E-06 + Pulay + GGA : 0.728801E-01 -0.548888E-01 0.527744E+00 + Van der Waals : 0.102368E-03 -0.860648E-04 0.258416E-03 + ---------------------------------------------------------------- + Total forces( 136) : 0.632269E-05 -0.158632E-03 -0.101065E-02 + atom # 137 + Hellmann-Feynman : 0.207094E-04 -0.182524E+00 0.171436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395016E-08 -0.210213E-04 -0.159403E-03 + Hartree pot. SCF incomplete : 0.551312E-09 0.444708E-06 0.147108E-05 + Pulay + GGA : -0.216520E-04 0.182430E+00 -0.171922E+00 + Van der Waals : 0.714763E-07 0.139964E-03 -0.260979E-04 + ---------------------------------------------------------------- + Total forces( 137) : -0.874536E-06 0.255027E-04 -0.670765E-03 + atom # 138 + Hellmann-Feynman : -0.126011E-01 -0.741918E-02 -0.143609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110431E-03 0.104427E-03 0.545700E-02 + Hartree pot. SCF incomplete : 0.212312E-06 0.118400E-06 -0.443424E-05 + Pulay + GGA : 0.122444E-01 0.721571E-02 0.144427E+02 + Van der Waals : 0.876981E-04 0.309779E-04 -0.886024E-01 + ---------------------------------------------------------------- + Total forces( 138) : -0.158326E-03 -0.679391E-04 -0.137432E-02 + atom # 139 + Hellmann-Feynman : 0.402378E-01 -0.931024E-01 0.242208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405619E-04 -0.782163E-04 0.205459E-02 + Hartree pot. SCF incomplete : 0.642507E-06 -0.520132E-06 -0.275593E-05 + Pulay + GGA : -0.403375E-01 0.935454E-01 -0.248265E+00 + Van der Waals : -0.104444E-04 0.954858E-04 0.282524E-02 + ---------------------------------------------------------------- + Total forces( 139) : -0.689321E-04 0.459777E-03 -0.117953E-02 + atom # 140 + Hellmann-Feynman : 0.648644E-04 -0.578107E-01 -0.186850E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705040E-06 0.279379E-04 -0.641592E-02 + Hartree pot. SCF incomplete : 0.190279E-08 -0.109218E-05 -0.111362E-05 + Pulay + GGA : -0.234406E-04 0.579675E-01 0.193120E+01 + Van der Waals : -0.439686E-04 0.225813E-03 -0.579999E-01 + ---------------------------------------------------------------- + Total forces( 140) : -0.183782E-05 0.409415E-03 -0.171298E-02 + atom # 141 + Hellmann-Feynman : 0.165922E+00 -0.956180E-01 0.187558E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238223E-03 0.118622E-03 0.538569E-02 + Hartree pot. SCF incomplete : 0.172962E-07 -0.938184E-08 -0.101829E-05 + Pulay + GGA : -0.160247E+00 0.923407E-01 -0.188542E+01 + Van der Waals : 0.196407E-04 -0.119200E-04 0.585940E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.545606E-02 -0.317053E-02 0.541369E-01 + atom # 142 + Hellmann-Feynman : 0.201741E+00 -0.116405E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160197E-03 0.512768E-04 -0.344745E-02 + Hartree pot. SCF incomplete : 0.330937E-06 -0.189524E-06 -0.626711E-06 + Pulay + GGA : -0.195404E+00 0.112737E+00 -0.142687E+02 + Van der Waals : -0.155139E-04 0.875834E-05 0.884249E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.616126E-02 -0.360738E-02 0.153775E-01 + atom # 143 + Hellmann-Feynman : 0.195994E-01 -0.113238E-01 -0.126208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136525E-04 0.876549E-05 -0.202655E-04 + Hartree pot. SCF incomplete : -0.376687E-06 0.217247E-06 0.187379E-05 + Pulay + GGA : -0.195139E-01 0.112742E-01 0.125653E+00 + Van der Waals : -0.293323E-04 0.175634E-04 0.179740E-03 + ---------------------------------------------------------------- + Total forces( 143) : 0.421086E-04 -0.230659E-04 -0.393838E-03 + atom # 144 + Hellmann-Feynman : 0.728018E-01 0.123490E-01 -0.158325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265679E-05 -0.666136E-05 -0.149374E-02 + Hartree pot. SCF incomplete : 0.520998E-07 -0.888491E-07 0.195436E-05 + Pulay + GGA : -0.704202E-01 -0.111567E-01 0.131720E+00 + Van der Waals : -0.783903E-06 0.200616E-06 -0.338159E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.238354E-02 0.118581E-02 -0.314778E-01 + atom # 145 + Hellmann-Feynman : -0.317258E-01 0.183081E-01 -0.742260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.339338E-05 -0.129581E-05 -0.140092E-03 + Hartree pot. SCF incomplete : 0.247222E-06 -0.142895E-06 0.602717E-05 + Pulay + GGA : 0.319366E-01 -0.184570E-01 0.713287E+00 + Van der Waals : 0.798720E-06 -0.110013E-05 -0.363106E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.215239E-03 -0.151473E-03 -0.294710E-01 + atom # 146 + Hellmann-Feynman : 0.649982E-01 -0.374544E-01 0.565198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964219E-05 0.562304E-05 0.992147E-04 + Hartree pot. SCF incomplete : 0.226878E-06 -0.134201E-06 -0.104943E-05 + Pulay + GGA : -0.654401E-01 0.377118E-01 -0.565474E+00 + Van der Waals : 0.101724E-04 -0.633292E-06 -0.463912E-03 + ---------------------------------------------------------------- + Total forces( 146) : -0.441148E-03 0.262210E-03 -0.641325E-03 + atom # 147 + Hellmann-Feynman : 0.540918E-02 0.739815E-02 0.457451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614891E-05 0.477806E-05 0.211247E-03 + Hartree pot. SCF incomplete : 0.200433E-06 -0.635501E-07 0.981373E-06 + Pulay + GGA : -0.539361E-02 -0.735624E-02 -0.457978E+00 + Van der Waals : -0.102796E-04 -0.642647E-05 -0.223276E-03 + ---------------------------------------------------------------- + Total forces( 147) : 0.116436E-04 0.401977E-04 -0.537411E-03 + atom # 148 + Hellmann-Feynman : -0.108032E+00 0.624270E-01 -0.432794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.443046E-05 -0.258112E-05 -0.100426E-03 + Hartree pot. SCF incomplete : 0.562628E-06 -0.324364E-06 0.139506E-05 + Pulay + GGA : 0.107711E+00 -0.622409E-01 0.431933E+00 + Van der Waals : 0.123811E-03 -0.686306E-04 0.381385E-03 + ---------------------------------------------------------------- + Total forces( 148) : -0.192161E-03 0.114579E-03 -0.578039E-03 + atom # 149 + Hellmann-Feynman : -0.965139E-01 0.557425E-01 0.706552E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362201E-04 0.210402E-04 0.295889E-03 + Hartree pot. SCF incomplete : -0.679314E-06 0.391434E-06 -0.894071E-06 + Pulay + GGA : 0.968581E-01 -0.559393E-01 -0.708859E+00 + Van der Waals : 0.144616E-03 -0.761525E-04 0.279571E-03 + ---------------------------------------------------------------- + Total forces( 149) : 0.451906E-03 -0.251532E-03 -0.173234E-02 + atom # 150 + Hellmann-Feynman : 0.109284E-01 -0.904798E-01 -0.528797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100186E-04 -0.540744E-05 -0.253190E-03 + Hartree pot. SCF incomplete : 0.613986E-06 0.534426E-06 -0.458995E-06 + Pulay + GGA : -0.110745E-01 0.904651E-01 0.527783E+00 + Van der Waals : -0.925619E-05 0.127381E-03 0.256557E-03 + ---------------------------------------------------------------- + Total forces( 150) : -0.144739E-03 0.107888E-03 -0.101162E-02 + atom # 151 + Hellmann-Feynman : -0.158112E+00 0.914465E-01 0.171456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179022E-04 0.100466E-04 -0.159962E-03 + Hartree pot. SCF incomplete : 0.376960E-06 -0.222133E-06 0.145887E-05 + Pulay + GGA : 0.158006E+00 -0.913835E-01 -0.171942E+00 + Van der Waals : 0.127272E-03 -0.615316E-04 -0.260212E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.401252E-05 0.112798E-04 -0.670286E-03 + atom # 152 + Hellmann-Feynman : -0.309404E-01 0.176894E-01 -0.141428E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129062E-04 0.303096E-04 0.666533E-02 + Hartree pot. SCF incomplete : 0.864373E-06 -0.480736E-06 -0.461634E-05 + Pulay + GGA : 0.316380E-01 -0.181125E-01 0.142233E+02 + Van der Waals : 0.295971E-03 -0.169926E-03 -0.883222E-01 + ---------------------------------------------------------------- + Total forces( 152) : 0.100737E-02 -0.563119E-03 -0.111872E-02 + atom # 153 + Hellmann-Feynman : -0.604906E-01 0.812801E-01 0.242295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.486536E-04 0.754338E-04 0.205443E-02 + Hartree pot. SCF incomplete : -0.144441E-06 0.816893E-06 -0.275864E-05 + Pulay + GGA : 0.608009E-01 -0.815560E-01 -0.248367E+00 + Van der Waals : 0.821030E-04 -0.625970E-04 0.283566E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.343521E-03 -0.262265E-03 -0.118405E-02 + atom # 154 + Hellmann-Feynman : -0.499607E-01 0.287170E-01 -0.186853E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147569E-04 0.799903E-05 -0.641441E-02 + Hartree pot. SCF incomplete : -0.951693E-06 0.549290E-06 -0.111452E-05 + Pulay + GGA : 0.501571E-01 -0.288193E-01 0.193122E+01 + Van der Waals : 0.118766E-03 -0.719571E-04 -0.579852E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.328929E-03 -0.165650E-03 -0.170560E-02 + atom # 155 + Hellmann-Feynman : 0.149161E+00 0.351766E-01 0.198005E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.283715E-03 -0.741507E-04 0.488018E-02 + Hartree pot. SCF incomplete : 0.148766E-06 -0.176771E-06 -0.159585E-05 + Pulay + GGA : -0.142659E+00 -0.339854E-01 -0.198914E+01 + Van der Waals : 0.289090E-04 -0.153393E-04 0.585281E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.624712E-02 0.110156E-02 0.543210E-01 + atom # 156 + Hellmann-Feynman : 0.131894E+00 -0.490658E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638503E-03 0.273297E-03 -0.196087E-02 + Hartree pot. SCF incomplete : -0.275742E-06 -0.590456E-07 -0.116405E-05 + Pulay + GGA : -0.126483E+00 0.479537E-01 -0.144427E+02 + Van der Waals : 0.247089E-04 -0.714580E-05 0.884784E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.479671E-02 -0.845971E-03 0.211824E-01 + atom # 157 + Hellmann-Feynman : 0.137032E-01 0.738699E-01 -0.770480E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108632E-04 -0.231600E-04 -0.317185E-04 + Hartree pot. SCF incomplete : 0.738445E-07 -0.655923E-08 0.218329E-05 + Pulay + GGA : -0.137756E-01 -0.737682E-01 0.765682E-01 + Van der Waals : -0.126216E-04 -0.405204E-04 0.115321E-03 + ---------------------------------------------------------------- + Total forces( 157) : -0.740723E-04 0.380755E-04 -0.393947E-03 + atom # 158 + Hellmann-Feynman : 0.120677E+00 -0.697543E-01 -0.211692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111906E-05 -0.577999E-06 -0.149792E-02 + Hartree pot. SCF incomplete : -0.140493E-06 0.796698E-07 0.209456E-05 + Pulay + GGA : -0.116972E+00 0.675714E-01 0.180268E+00 + Van der Waals : 0.808905E-05 -0.534410E-05 -0.336175E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.371472E-02 -0.218874E-02 -0.362816E-01 + atom # 159 + Hellmann-Feynman : 0.667867E-01 -0.306551E-01 -0.685916E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211602E-05 0.195420E-05 -0.134766E-03 + Hartree pot. SCF incomplete : -0.178315E-06 -0.557934E-07 0.628722E-05 + Pulay + GGA : -0.658184E-01 0.288264E-01 0.655217E+00 + Van der Waals : 0.403874E-05 0.195586E-07 -0.373076E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.970048E-03 -0.182680E-02 -0.312007E-01 + atom # 160 + Hellmann-Feynman : -0.294005E-01 0.891382E-01 0.495997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414301E-05 -0.287133E-05 0.111091E-03 + Hartree pot. SCF incomplete : 0.258491E-06 -0.301639E-06 -0.487023E-06 + Pulay + GGA : 0.289460E-01 -0.889131E-01 -0.496239E+00 + Van der Waals : 0.506872E-05 -0.737587E-04 -0.390559E-03 + ---------------------------------------------------------------- + Total forces( 160) : -0.453386E-03 0.148250E-03 -0.521856E-03 + atom # 161 + Hellmann-Feynman : -0.380858E-02 0.217257E-02 0.449030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328302E-05 0.236995E-05 0.204653E-03 + Hartree pot. SCF incomplete : 0.119749E-06 -0.693901E-07 0.713625E-06 + Pulay + GGA : 0.370057E-02 -0.210873E-02 -0.449607E+00 + Van der Waals : -0.246663E-04 0.161190E-04 -0.254644E-03 + ---------------------------------------------------------------- + Total forces( 161) : -0.135845E-03 0.822647E-04 -0.626593E-03 + atom # 162 + Hellmann-Feynman : 0.569315E-01 0.260436E-01 -0.454924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298839E-05 0.420981E-05 -0.111997E-03 + Hartree pot. SCF incomplete : 0.186883E-06 -0.196931E-06 0.996967E-06 + Pulay + GGA : -0.571483E-01 -0.259369E-01 0.453644E+00 + Van der Waals : -0.508992E-04 -0.402914E-04 0.378818E-03 + ---------------------------------------------------------------- + Total forces( 162) : -0.270437E-03 0.704476E-04 -0.101227E-02 + atom # 163 + Hellmann-Feynman : -0.303446E-01 -0.935745E-01 0.795210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148928E-04 0.109033E-04 0.331251E-03 + Hartree pot. SCF incomplete : -0.247154E-05 -0.102827E-06 0.409289E-06 + Pulay + GGA : 0.311365E-01 0.934333E-01 -0.796895E+00 + Van der Waals : -0.111729E-03 0.910954E-04 0.507198E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.662838E-03 -0.392579E-04 -0.846039E-03 + atom # 164 + Hellmann-Feynman : 0.168889E-01 -0.973869E-02 -0.491108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114319E-04 0.641600E-05 -0.241091E-03 + Hartree pot. SCF incomplete : 0.249484E-06 -0.153290E-06 0.285528E-07 + Pulay + GGA : -0.176341E-01 0.101592E-01 0.490532E+00 + Van der Waals : -0.235689E-04 0.307966E-04 0.275829E-03 + ---------------------------------------------------------------- + Total forces( 164) : -0.779954E-03 0.457590E-03 -0.541388E-03 + atom # 165 + Hellmann-Feynman : 0.924242E-01 0.637455E-01 0.133020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179878E-04 0.180574E-04 -0.143773E-03 + Hartree pot. SCF incomplete : -0.797840E-06 -0.509380E-06 0.144377E-05 + Pulay + GGA : -0.926566E-01 -0.634084E-01 -0.134243E+00 + Van der Waals : -0.139413E-03 -0.577134E-04 0.211305E-03 + ---------------------------------------------------------------- + Total forces( 165) : -0.354571E-03 0.297003E-03 -0.115433E-02 + atom # 166 + Hellmann-Feynman : -0.449381E+00 0.126514E-01 -0.145535E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156138E-02 -0.140331E-02 0.470480E-02 + Hartree pot. SCF incomplete : -0.165620E-05 0.165495E-05 0.208608E-05 + Pulay + GGA : 0.460442E+00 -0.130763E-01 0.146292E+02 + Van der Waals : -0.714302E-02 0.109121E-02 -0.830053E-01 + ---------------------------------------------------------------- + Total forces( 166) : 0.235463E-02 -0.735438E-03 -0.265276E-02 + atom # 167 + Hellmann-Feynman : -0.917019E-01 0.528699E-01 0.348829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.812879E-04 0.471950E-04 0.203187E-02 + Hartree pot. SCF incomplete : -0.300103E-05 0.173852E-05 0.136923E-05 + Pulay + GGA : 0.941442E-01 -0.542717E-01 -0.356238E+00 + Van der Waals : 0.265667E-03 -0.138230E-03 0.239471E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.262369E-02 -0.149110E-02 -0.298053E-02 + atom # 168 + Hellmann-Feynman : -0.929843E-01 0.223441E-01 -0.211274E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.368952E-03 -0.129189E-02 -0.695676E-02 + Hartree pot. SCF incomplete : -0.153746E-07 -0.122886E-06 -0.127200E-05 + Pulay + GGA : 0.940845E-01 -0.214156E-01 0.217606E+01 + Van der Waals : 0.843502E-04 -0.150979E-03 -0.579382E-01 + ---------------------------------------------------------------- + Total forces( 168) : 0.155350E-02 -0.514530E-03 -0.158063E-02 + atom # 169 + Hellmann-Feynman : 0.828484E-01 -0.250176E-01 0.190794E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285348E-03 -0.264969E-03 0.523037E-02 + Hartree pot. SCF incomplete : 0.138957E-06 -0.830880E-08 -0.767801E-06 + Pulay + GGA : -0.790003E-01 0.248906E-01 -0.191823E+01 + Van der Waals : 0.314563E-04 -0.115310E-04 0.585747E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.359431E-02 -0.403519E-03 0.535069E-01 + atom # 170 + Hellmann-Feynman : 0.161481E+00 0.507472E-02 0.142259E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348417E-03 -0.716626E-04 -0.268414E-02 + Hartree pot. SCF incomplete : 0.211681E-06 -0.150768E-06 -0.778839E-06 + Pulay + GGA : -0.156094E+00 -0.432458E-02 -0.142970E+02 + Van der Waals : -0.552924E-05 0.157046E-04 0.884583E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.503310E-02 0.694030E-03 0.147155E-01 + atom # 171 + Hellmann-Feynman : 0.324768E-02 -0.656235E-01 -0.173830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117002E-05 0.141331E-04 -0.278529E-04 + Hartree pot. SCF incomplete : 0.107254E-06 0.123605E-06 0.209216E-05 + Pulay + GGA : -0.330176E-02 0.655479E-01 0.173042E+00 + Van der Waals : -0.286850E-04 -0.236460E-04 0.196181E-03 + ---------------------------------------------------------------- + Total forces( 171) : -0.838220E-04 -0.850266E-04 -0.618143E-03 + atom # 172 + Hellmann-Feynman : 0.569837E-01 0.131625E-02 -0.208403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261437E-04 0.177689E-04 -0.147878E-02 + Hartree pot. SCF incomplete : -0.161904E-06 0.217911E-06 0.191631E-05 + Pulay + GGA : -0.552031E-01 -0.632942E-03 0.178514E+00 + Van der Waals : 0.664533E-05 -0.537062E-05 -0.337183E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.181323E-02 0.695924E-03 -0.347371E-01 + atom # 173 + Hellmann-Feynman : 0.583889E-03 -0.305574E-01 -0.653487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297645E-05 -0.326095E-05 -0.154017E-03 + Hartree pot. SCF incomplete : 0.162801E-06 -0.193117E-06 0.577381E-05 + Pulay + GGA : -0.529856E-03 0.296495E-01 0.627460E+00 + Van der Waals : -0.788097E-07 -0.264348E-04 -0.374674E-03 + ---------------------------------------------------------------- + Total forces( 173) : 0.570936E-04 -0.937706E-03 -0.265507E-01 + atom # 174 + Hellmann-Feynman : 0.489429E-02 -0.540746E-01 0.428189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536560E-05 0.724792E-05 0.113617E-03 + Hartree pot. SCF incomplete : -0.336987E-06 -0.144385E-06 -0.482648E-06 + Pulay + GGA : -0.505016E-02 0.540225E-01 -0.429625E+00 + Van der Waals : -0.616416E-04 -0.148676E-04 -0.371312E-03 + ---------------------------------------------------------------- + Total forces( 174) : -0.223213E-03 -0.599441E-04 -0.169342E-02 + atom # 175 + Hellmann-Feynman : -0.131217E-01 -0.625949E-02 0.445331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132716E-04 0.107432E-04 0.174335E-03 + Hartree pot. SCF incomplete : 0.245974E-06 -0.207139E-07 0.105694E-05 + Pulay + GGA : 0.129426E-01 0.635983E-02 -0.446119E+00 + Van der Waals : -0.169780E-04 -0.751652E-04 -0.138080E-03 + ---------------------------------------------------------------- + Total forces( 175) : -0.209114E-03 0.358945E-04 -0.751324E-03 + atom # 176 + Hellmann-Feynman : -0.622082E-01 -0.321875E-01 -0.414902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256511E-05 -0.173440E-05 -0.117501E-03 + Hartree pot. SCF incomplete : 0.278225E-06 -0.439876E-07 0.173211E-05 + Pulay + GGA : 0.620393E-01 0.320575E-01 0.413164E+00 + Van der Waals : 0.158124E-04 -0.214867E-04 0.366243E-03 + ---------------------------------------------------------------- + Total forces( 176) : -0.155364E-03 -0.153333E-03 -0.148743E-02 + atom # 177 + Hellmann-Feynman : -0.745553E-01 -0.114164E-01 0.770296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.847214E-05 -0.154860E-04 0.251930E-03 + Hartree pot. SCF incomplete : 0.238481E-06 -0.290725E-06 -0.397972E-05 + Pulay + GGA : 0.746609E-01 0.115777E-01 -0.771469E+00 + Van der Waals : -0.999316E-05 -0.250857E-04 0.285403E-03 + ---------------------------------------------------------------- + Total forces( 177) : 0.104330E-03 0.120364E-03 -0.639815E-03 + atom # 178 + Hellmann-Feynman : 0.545289E-01 -0.185142E-01 -0.484792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637525E-05 0.314536E-05 -0.224404E-03 + Hartree pot. SCF incomplete : -0.387381E-06 -0.723939E-06 -0.686943E-07 + Pulay + GGA : -0.546997E-01 0.187900E-01 0.483423E+00 + Van der Waals : -0.116334E-03 -0.832723E-04 0.241322E-03 + ---------------------------------------------------------------- + Total forces( 178) : -0.293822E-03 0.194947E-03 -0.135201E-02 + atom # 179 + Hellmann-Feynman : -0.287552E-01 -0.175882E-01 0.201763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284097E-05 -0.201041E-04 -0.161246E-03 + Hartree pot. SCF incomplete : 0.678191E-07 -0.964173E-06 -0.459560E-06 + Pulay + GGA : 0.286790E-01 0.176450E-01 -0.203167E+00 + Van der Waals : 0.306858E-04 -0.186634E-04 -0.445943E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.426008E-04 0.170054E-04 -0.161018E-02 + atom # 180 + Hellmann-Feynman : -0.122406E+00 -0.575567E-01 -0.142181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211085E-04 -0.152094E-02 0.912660E-02 + Hartree pot. SCF incomplete : 0.287226E-05 0.920070E-06 -0.374990E-05 + Pulay + GGA : 0.122586E+00 0.597189E-01 0.142957E+02 + Van der Waals : -0.591680E-03 -0.203202E-03 -0.877703E-01 + ---------------------------------------------------------------- + Total forces( 180) : -0.430412E-03 0.438944E-03 -0.103807E-02 + atom # 181 + Hellmann-Feynman : -0.205964E+00 0.570825E-02 0.274825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961976E-07 0.249472E-04 0.186177E-02 + Hartree pot. SCF incomplete : -0.163347E-05 -0.669490E-06 -0.337294E-05 + Pulay + GGA : 0.205775E+00 -0.519469E-02 -0.278825E+00 + Van der Waals : 0.272938E-03 -0.432024E-04 0.252467E-02 + ---------------------------------------------------------------- + Total forces( 181) : 0.823126E-04 0.494626E-03 0.382603E-03 + atom # 182 + Hellmann-Feynman : 0.152032E-01 -0.122842E-01 -0.189787E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907784E-04 -0.859868E-03 -0.657899E-02 + Hartree pot. SCF incomplete : -0.235975E-07 -0.872451E-06 -0.881704E-06 + Pulay + GGA : -0.151389E-01 0.137114E-01 0.196102E+01 + Van der Waals : 0.952384E-04 -0.403912E-04 -0.582102E-01 + ---------------------------------------------------------------- + Total forces( 182) : 0.687487E-04 0.526133E-03 -0.164451E-02 + atom # 183 + Hellmann-Feynman : 0.196491E-01 0.844632E-01 0.190795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356048E-03 -0.142828E-03 0.523012E-02 + Hartree pot. SCF incomplete : 0.614493E-07 0.124635E-06 -0.767065E-06 + Pulay + GGA : -0.178333E-01 -0.810695E-01 -0.191824E+01 + Van der Waals : 0.458900E-04 -0.365583E-04 0.585761E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.150569E-02 0.321436E-02 0.535071E-01 + atom # 184 + Hellmann-Feynman : 0.833336E-01 0.482047E-01 0.144558E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.428197E-03 -0.287777E-03 -0.225984E-02 + Hartree pot. SCF incomplete : 0.187730E-06 0.107989E-06 -0.149128E-05 + Pulay + GGA : -0.793233E-01 -0.458871E-01 -0.145165E+02 + Van der Waals : 0.372028E-05 0.438102E-04 0.884653E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.358603E-02 0.207374E-02 0.254653E-01 + atom # 185 + Hellmann-Feynman : -0.552275E-01 0.356103E-01 -0.173900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112531E-04 -0.724955E-05 -0.278766E-04 + Hartree pot. SCF incomplete : 0.159510E-06 0.299888E-07 0.209109E-05 + Pulay + GGA : 0.551338E-01 -0.356154E-01 0.173113E+00 + Van der Waals : -0.344039E-04 -0.133705E-04 0.195753E-03 + ---------------------------------------------------------------- + Total forces( 185) : -0.116767E-03 -0.256997E-04 -0.617475E-03 + atom # 186 + Hellmann-Feynman : 0.121581E-01 0.696728E-02 -0.161437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280772E-04 0.161851E-04 -0.148163E-02 + Hartree pot. SCF incomplete : -0.363885E-06 -0.210706E-06 0.135858E-05 + Pulay + GGA : -0.116310E-01 -0.670658E-02 0.134305E+00 + Van der Waals : 0.415477E-05 0.216263E-05 -0.336762E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.558990E-03 0.278838E-03 -0.319805E-01 + atom # 187 + Hellmann-Feynman : -0.298252E-01 -0.172724E-01 -0.658214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.922916E-05 -0.483799E-05 -0.161191E-03 + Hartree pot. SCF incomplete : -0.200242E-06 -0.118890E-06 0.554956E-05 + Pulay + GGA : 0.293884E-01 0.169901E-01 0.628831E+00 + Van der Waals : 0.116945E-04 0.641790E-05 -0.374055E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.434543E-03 -0.280782E-03 -0.299127E-01 + atom # 188 + Hellmann-Feynman : -0.443685E-01 0.313151E-01 0.428176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393109E-05 -0.909820E-05 0.113705E-03 + Hartree pot. SCF incomplete : -0.295058E-06 -0.218678E-06 -0.481971E-06 + Pulay + GGA : 0.442370E-01 -0.314047E-01 -0.429608E+00 + Van der Waals : -0.458126E-04 -0.463365E-04 -0.370333E-03 + ---------------------------------------------------------------- + Total forces( 188) : -0.173673E-03 -0.145188E-03 -0.168898E-02 + atom # 189 + Hellmann-Feynman : -0.308553E-01 -0.178527E-01 0.506252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123028E-04 -0.721712E-05 0.196497E-03 + Hartree pot. SCF incomplete : 0.137861E-06 0.789999E-07 0.830029E-06 + Pulay + GGA : 0.307953E-01 0.178228E-01 -0.507087E+00 + Van der Waals : -0.642227E-04 -0.372383E-04 -0.238241E-03 + ---------------------------------------------------------------- + Total forces( 189) : -0.136470E-03 -0.742972E-04 -0.875907E-03 + atom # 190 + Hellmann-Feynman : 0.786183E-02 0.447238E-02 -0.391141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155494E-04 -0.959659E-05 -0.108070E-03 + Hartree pot. SCF incomplete : -0.168486E-06 -0.103573E-06 0.132126E-05 + Pulay + GGA : -0.791427E-02 -0.449389E-02 0.389159E+00 + Van der Waals : -0.662563E-04 -0.389125E-04 0.332112E-03 + ---------------------------------------------------------------- + Total forces( 190) : -0.134410E-03 -0.701285E-04 -0.175646E-02 + atom # 191 + Hellmann-Feynman : -0.471693E-01 -0.588819E-01 0.770300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102136E-04 0.163568E-04 0.252440E-03 + Hartree pot. SCF incomplete : -0.129723E-06 0.353307E-06 -0.399036E-05 + Pulay + GGA : 0.473452E-01 0.589001E-01 -0.771472E+00 + Van der Waals : -0.231039E-04 0.843629E-05 0.282916E-03 + ---------------------------------------------------------------- + Total forces( 191) : 0.142436E-03 0.433531E-04 -0.640469E-03 + atom # 192 + Hellmann-Feynman : 0.111383E-01 0.638612E-02 -0.501222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144546E-04 0.717744E-05 -0.221985E-03 + Hartree pot. SCF incomplete : -0.962133E-06 -0.553241E-06 -0.403403E-06 + Pulay + GGA : -0.111437E-01 -0.637141E-02 0.499751E+00 + Van der Waals : -0.114325E-03 -0.671693E-04 0.288319E-03 + ---------------------------------------------------------------- + Total forces( 192) : -0.106247E-03 -0.458412E-04 -0.140540E-02 + atom # 193 + Hellmann-Feynman : -0.357947E-01 -0.206702E-01 0.119278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102087E-04 -0.651073E-05 -0.197691E-03 + Hartree pot. SCF incomplete : -0.449462E-06 -0.259373E-06 -0.398443E-06 + Pulay + GGA : 0.357866E-01 0.206785E-01 -0.120997E+00 + Van der Waals : 0.536137E-04 0.320433E-04 0.679209E-04 + ---------------------------------------------------------------- + Total forces( 193) : 0.349354E-04 0.336085E-04 -0.184966E-02 + atom # 194 + Hellmann-Feynman : -0.111103E+00 -0.774556E-01 -0.142179E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136378E-02 0.803687E-03 0.912425E-02 + Hartree pot. SCF incomplete : 0.222532E-05 0.204592E-05 -0.374561E-05 + Pulay + GGA : 0.113061E+00 0.766162E-01 0.142955E+02 + Van der Waals : -0.449801E-03 -0.521440E-03 -0.877311E-01 + ---------------------------------------------------------------- + Total forces( 194) : 0.146560E-03 -0.555194E-03 -0.103095E-02 + atom # 195 + Hellmann-Feynman : -0.159759E+00 -0.923878E-01 0.221793E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229386E-03 0.133280E-03 0.175531E-02 + Hartree pot. SCF incomplete : -0.830195E-06 -0.500183E-06 -0.404683E-05 + Pulay + GGA : 0.159522E+00 0.922601E-01 -0.225081E+00 + Van der Waals : 0.951351E-04 0.538808E-04 0.264463E-02 + ---------------------------------------------------------------- + Total forces( 195) : 0.868737E-04 0.589664E-04 0.110795E-02 + atom # 196 + Hellmann-Feynman : -0.387137E-01 -0.227474E-01 -0.184340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112105E-02 -0.624625E-03 -0.743646E-02 + Hartree pot. SCF incomplete : -0.212941E-06 -0.127421E-06 -0.149164E-05 + Pulay + GGA : 0.398855E-01 0.233757E-01 0.190774E+01 + Van der Waals : 0.160876E-03 0.132797E-03 -0.582872E-01 + ---------------------------------------------------------------- + Total forces( 196) : 0.211416E-03 0.136393E-03 -0.139058E-02 + atom # 197 + Hellmann-Feynman : -0.458139E-02 0.190179E-01 0.192292E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215452E-03 -0.479966E-04 0.532018E-02 + Hartree pot. SCF incomplete : 0.350970E-06 -0.110476E-06 -0.584297E-06 + Pulay + GGA : 0.489816E-02 -0.188674E-01 -0.193139E+01 + Van der Waals : 0.439696E-04 -0.354437E-04 0.586072E-01 + ---------------------------------------------------------------- + Total forces( 197) : 0.145632E-03 0.669307E-04 0.554595E-01 + atom # 198 + Hellmann-Feynman : 0.850512E-01 0.137494E+00 0.142257E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200773E-03 -0.327497E-03 -0.268426E-02 + Hartree pot. SCF incomplete : -0.242452E-07 0.257846E-06 -0.780052E-06 + Pulay + GGA : -0.817099E-01 -0.133201E+00 -0.142968E+02 + Van der Waals : -0.268607E-04 0.512117E-04 0.884562E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.311362E-02 0.401648E-02 0.147048E-01 + atom # 199 + Hellmann-Feynman : -0.638054E-01 -0.202345E-01 -0.120616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106295E-04 0.803220E-05 -0.115198E-04 + Hartree pot. SCF incomplete : 0.160127E-06 -0.148808E-07 0.201539E-05 + Pulay + GGA : 0.637091E-01 0.201439E-01 0.120218E+00 + Van der Waals : 0.321453E-04 0.207261E-04 0.961760E-04 + ---------------------------------------------------------------- + Total forces( 199) : -0.746163E-04 -0.619068E-04 -0.311517E-03 + atom # 200 + Hellmann-Feynman : 0.295962E-01 0.487611E-01 -0.208304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284051E-04 0.137014E-04 -0.147875E-02 + Hartree pot. SCF incomplete : 0.107717E-06 -0.250442E-06 0.191812E-05 + Pulay + GGA : -0.280799E-01 -0.476222E-01 0.178417E+00 + Van der Waals : -0.116267E-05 0.837850E-05 -0.337148E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.154374E-02 0.116077E-02 -0.347352E-01 + atom # 201 + Hellmann-Feynman : -0.261332E-01 0.157470E-01 -0.653440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157431E-05 0.492780E-05 -0.153912E-03 + Hartree pot. SCF incomplete : -0.841926E-07 0.233586E-06 0.577728E-05 + Pulay + GGA : 0.253989E-01 -0.152905E-01 0.627411E+00 + Van der Waals : -0.234570E-04 0.139872E-04 -0.375470E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.759429E-03 0.475667E-03 -0.265524E-01 + atom # 202 + Hellmann-Feynman : -0.329452E-01 0.144654E-01 0.532572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438919E-05 0.186903E-04 0.862793E-04 + Hartree pot. SCF incomplete : -0.320770E-06 0.313962E-06 -0.266741E-06 + Pulay + GGA : 0.328147E-01 -0.145755E-01 -0.533517E+00 + Van der Waals : -0.759141E-04 -0.171485E-04 -0.430848E-03 + ---------------------------------------------------------------- + Total forces( 202) : -0.202272E-03 -0.108184E-03 -0.128911E-02 + atom # 203 + Hellmann-Feynman : -0.119914E-01 -0.820759E-02 0.445306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240268E-05 -0.165202E-04 0.174178E-03 + Hartree pot. SCF incomplete : 0.106779E-06 0.220896E-06 0.105276E-05 + Pulay + GGA : 0.119861E-01 0.801077E-02 -0.446094E+00 + Van der Waals : -0.743237E-04 0.217533E-04 -0.137688E-03 + ---------------------------------------------------------------- + Total forces( 203) : -0.771915E-04 -0.191366E-03 -0.751240E-03 + atom # 204 + Hellmann-Feynman : -0.589523E-01 -0.376959E-01 -0.414834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249093E-05 -0.205809E-05 -0.117264E-03 + Hartree pot. SCF incomplete : 0.107683E-06 0.259406E-06 0.173117E-05 + Pulay + GGA : 0.587498E-01 0.376306E-01 0.413098E+00 + Van der Waals : -0.118053E-04 0.212372E-04 0.366504E-03 + ---------------------------------------------------------------- + Total forces( 204) : -0.216665E-03 -0.458963E-04 -0.148511E-02 + atom # 205 + Hellmann-Feynman : -0.700955E-01 -0.108401E+00 0.608007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174958E-05 -0.906687E-05 0.271365E-03 + Hartree pot. SCF incomplete : -0.117542E-05 0.817840E-06 -0.361918E-05 + Pulay + GGA : 0.699062E-01 0.107995E+00 -0.609385E+00 + Van der Waals : 0.864049E-04 0.121519E-03 0.303391E-03 + ---------------------------------------------------------------- + Total forces( 205) : -0.105776E-03 -0.292880E-03 -0.807056E-03 + atom # 206 + Hellmann-Feynman : 0.111788E-01 0.564336E-01 -0.484812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.379250E-06 -0.841064E-05 -0.223891E-03 + Hartree pot. SCF incomplete : -0.823714E-06 0.279521E-07 -0.640743E-07 + Pulay + GGA : -0.110303E-01 -0.566956E-01 0.483445E+00 + Van der Waals : -0.132330E-03 -0.619225E-04 0.235921E-03 + ---------------------------------------------------------------- + Total forces( 206) : 0.156525E-04 -0.332327E-03 -0.135498E-02 + atom # 207 + Hellmann-Feynman : -0.296897E-01 -0.159705E-01 0.201771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160890E-04 0.113214E-04 -0.160301E-03 + Hartree pot. SCF incomplete : -0.805019E-06 0.555395E-06 -0.467292E-06 + Pulay + GGA : 0.296801E-01 0.159025E-01 -0.203186E+00 + Van der Waals : 0.794538E-05 0.304736E-04 -0.390051E-04 + ---------------------------------------------------------------- + Total forces( 207) : -0.185454E-04 -0.256684E-04 -0.161538E-02 + atom # 208 + Hellmann-Feynman : -0.217574E-01 -0.115223E+00 -0.142004E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106921E-03 0.627164E-04 0.643974E-02 + Hartree pot. SCF incomplete : 0.234716E-06 0.124413E-05 -0.455350E-05 + Pulay + GGA : 0.224652E-01 0.115158E+00 0.142810E+02 + Van der Waals : 0.502858E-04 0.318414E-03 -0.884127E-01 + ---------------------------------------------------------------- + Total forces( 208) : 0.865256E-03 0.317464E-03 -0.141897E-02 + atom # 209 + Hellmann-Feynman : -0.980177E-01 -0.181256E+00 0.274586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193001E-04 -0.113025E-04 0.186036E-02 + Hartree pot. SCF incomplete : -0.140275E-05 -0.107197E-05 -0.336173E-05 + Pulay + GGA : 0.983661E-01 0.180859E+00 -0.278587E+00 + Van der Waals : 0.898233E-04 0.254469E-03 0.251742E-02 + ---------------------------------------------------------------- + Total forces( 209) : 0.456172E-03 -0.155873E-03 0.373206E-03 + atom # 210 + Hellmann-Feynman : -0.288488E-02 0.189763E-01 -0.189771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.808285E-03 0.373635E-03 -0.658435E-02 + Hartree pot. SCF incomplete : -0.751761E-06 0.416189E-06 -0.868134E-06 + Pulay + GGA : 0.418674E-02 -0.197031E-01 0.196089E+01 + Van der Waals : -0.180109E-04 0.171835E-03 -0.582302E-01 + ---------------------------------------------------------------- + Total forces( 210) : 0.474808E-03 -0.180862E-03 -0.163739E-02 + atom # 211 + Hellmann-Feynman : -0.226449E-01 0.132684E-01 0.193212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627531E-05 -0.152595E-04 0.552845E-02 + Hartree pot. SCF incomplete : -0.323458E-06 0.187312E-06 -0.275561E-06 + Pulay + GGA : 0.217380E-01 -0.127463E-01 -0.193885E+01 + Van der Waals : 0.584591E-04 -0.328028E-04 0.586393E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.855044E-03 0.474298E-03 0.574371E-01 + atom # 212 + Hellmann-Feynman : -0.510018E-01 0.295535E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203592E-03 -0.158322E-03 -0.298310E-02 + Hartree pot. SCF incomplete : 0.149178E-06 -0.864293E-07 -0.767903E-06 + Pulay + GGA : 0.493018E-01 -0.285726E-01 -0.143452E+02 + Van der Waals : -0.598611E-04 0.344721E-04 0.884384E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.155614E-02 0.856935E-03 0.180648E-01 + atom # 213 + Hellmann-Feynman : 0.179149E+00 -0.103477E+00 -0.126490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.266659E-04 -0.145723E-04 -0.114238E-04 + Hartree pot. SCF incomplete : -0.480945E-07 0.242736E-07 0.139997E-05 + Pulay + GGA : -0.179019E+00 0.103402E+00 0.126130E+00 + Van der Waals : -0.134337E-03 0.787991E-04 0.122480E-03 + ---------------------------------------------------------------- + Total forces( 213) : 0.221261E-04 -0.106018E-04 -0.247454E-03 + atom # 214 + Hellmann-Feynman : -0.470401E-01 0.568990E-01 -0.158316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.453334E-05 0.571238E-05 -0.149380E-02 + Hartree pot. SCF incomplete : 0.526239E-07 0.909962E-07 0.195612E-05 + Pulay + GGA : 0.447829E-01 -0.554972E-01 0.131711E+00 + Van der Waals : -0.205364E-06 -0.126320E-06 -0.338009E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.225285E-02 0.140754E-02 -0.314763E-01 + atom # 215 + Hellmann-Feynman : -0.141169E-01 0.815005E-02 -0.776437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.412415E-05 -0.171485E-05 -0.114591E-03 + Hartree pot. SCF incomplete : 0.265084E-06 -0.153926E-06 0.612820E-05 + Pulay + GGA : 0.130063E-01 -0.753540E-02 0.744354E+00 + Van der Waals : 0.878474E-05 -0.557465E-05 -0.352825E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.109752E-02 0.607208E-03 -0.325434E-01 + atom # 216 + Hellmann-Feynman : 0.791495E-01 -0.456651E-01 0.518147E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103868E-04 -0.541926E-05 0.115487E-03 + Hartree pot. SCF incomplete : -0.121256E-06 0.669874E-07 -0.460054E-06 + Pulay + GGA : -0.789820E-01 0.455794E-01 -0.518691E+00 + Van der Waals : -0.879612E-04 0.505065E-04 -0.344706E-03 + ---------------------------------------------------------------- + Total forces( 216) : 0.897944E-04 -0.405088E-04 -0.774383E-03 + atom # 217 + Hellmann-Feynman : -0.900497E-02 0.102662E-02 0.457437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670851E-05 0.386458E-05 0.211387E-03 + Hartree pot. SCF incomplete : -0.441126E-07 0.204754E-06 0.981124E-06 + Pulay + GGA : 0.896278E-02 -0.102798E-02 -0.457963E+00 + Van der Waals : 0.125111E-04 -0.587172E-05 -0.223346E-03 + ---------------------------------------------------------------- + Total forces( 217) : -0.364245E-04 -0.315957E-05 -0.537224E-03 + atom # 218 + Hellmann-Feynman : -0.100481E+00 0.580648E-01 -0.465407E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100997E-04 -0.548826E-05 -0.108432E-03 + Hartree pot. SCF incomplete : 0.544428E-07 -0.353565E-07 0.132854E-05 + Pulay + GGA : 0.100352E+00 -0.579835E-01 0.463962E+00 + Van der Waals : 0.238400E-04 -0.141760E-04 0.494817E-03 + ---------------------------------------------------------------- + Total forces( 218) : -0.951967E-04 0.615767E-04 -0.105751E-02 + atom # 219 + Hellmann-Feynman : 0.167931E-01 -0.972670E-02 0.666556E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237054E-04 -0.125772E-04 0.312805E-03 + Hartree pot. SCF incomplete : -0.657567E-06 0.374695E-06 -0.153102E-05 + Pulay + GGA : -0.168166E-01 0.976181E-02 -0.667607E+00 + Van der Waals : 0.159295E-04 -0.109537E-04 0.255478E-03 + ---------------------------------------------------------------- + Total forces( 219) : 0.154737E-04 0.119560E-04 -0.484495E-03 + atom # 220 + Hellmann-Feynman : 0.729707E-01 0.548152E-01 -0.528756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819888E-06 0.111657E-04 -0.252325E-03 + Hartree pot. SCF incomplete : -0.782460E-06 0.262613E-06 -0.464058E-06 + Pulay + GGA : -0.728681E-01 -0.548982E-01 0.527741E+00 + Van der Waals : -0.102230E-03 -0.861715E-04 0.258417E-03 + ---------------------------------------------------------------- + Total forces( 220) : -0.125269E-05 -0.157656E-03 -0.101020E-02 + atom # 221 + Hellmann-Feynman : -0.328152E-01 0.190060E-01 0.164605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.739116E-05 -0.568157E-05 -0.141316E-03 + Hartree pot. SCF incomplete : -0.148785E-05 0.865605E-06 -0.606713E-06 + Pulay + GGA : 0.327222E-01 -0.189236E-01 -0.165267E+00 + Van der Waals : 0.157174E-04 -0.196525E-04 -0.963338E-04 + ---------------------------------------------------------------- + Total forces( 221) : -0.713674E-04 0.578775E-04 -0.899984E-03 + atom # 222 + Hellmann-Feynman : 0.124822E-01 -0.741569E-02 -0.143610E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111325E-03 0.104181E-03 0.545670E-02 + Hartree pot. SCF incomplete : -0.210019E-06 0.118072E-06 -0.443594E-05 + Pulay + GGA : -0.121634E-01 0.721216E-02 0.144428E+02 + Van der Waals : -0.488040E-04 0.314459E-04 -0.885870E-01 + ---------------------------------------------------------------- + Total forces( 222) : 0.158424E-03 -0.677833E-04 -0.137369E-02 + atom # 223 + Hellmann-Feynman : -0.401812E-01 -0.930834E-01 0.242177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408121E-04 -0.780636E-04 0.205457E-02 + Hartree pot. SCF incomplete : -0.641726E-06 -0.511612E-06 -0.275344E-05 + Pulay + GGA : 0.402906E-01 0.935214E-01 -0.248237E+00 + Van der Waals : 0.797002E-05 0.956823E-04 0.282344E-02 + ---------------------------------------------------------------- + Total forces( 223) : 0.759358E-04 0.455096E-03 -0.118409E-02 + atom # 224 + Hellmann-Feynman : 0.396671E-01 -0.230381E-01 -0.175971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525202E-03 0.315260E-03 -0.659870E-02 + Hartree pot. SCF incomplete : -0.503642E-06 0.298322E-06 0.148430E-07 + Pulay + GGA : -0.387198E-01 0.224927E-01 0.182254E+01 + Van der Waals : -0.214927E-03 0.132576E-03 -0.581540E-01 + ---------------------------------------------------------------- + Total forces( 224) : 0.206745E-03 -0.972226E-04 -0.191769E-02 + atom # 225 + Hellmann-Feynman : 0.217394E-04 -0.260102E-01 0.193215E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494283E-09 -0.260728E-04 0.552871E-02 + Hartree pot. SCF incomplete : -0.655697E-09 -0.375195E-06 -0.275049E-06 + Pulay + GGA : -0.205832E-04 0.249588E-01 -0.193888E+01 + Van der Waals : 0.393019E-04 -0.333657E-06 0.586379E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.404570E-04 -0.107809E-02 0.574388E-01 + atom # 226 + Hellmann-Feynman : -0.201682E+00 -0.116389E+00 0.141991E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160164E-03 0.512681E-04 -0.344752E-02 + Hartree pot. SCF incomplete : -0.330450E-06 -0.189663E-06 -0.627227E-06 + Pulay + GGA : 0.195347E+00 0.112723E+00 -0.142687E+02 + Van der Waals : -0.644700E-04 0.975373E-05 0.884240E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.623952E-02 -0.360553E-02 0.153762E-01 + atom # 227 + Hellmann-Feynman : -0.282441E-04 0.206917E+00 -0.126512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387546E-08 0.314054E-04 -0.112527E-04 + Hartree pot. SCF incomplete : -0.791910E-09 -0.530437E-07 0.139926E-05 + Pulay + GGA : 0.287289E-04 -0.206765E+00 0.126151E+00 + Van der Waals : -0.320013E-06 -0.155872E-03 0.123492E-03 + ---------------------------------------------------------------- + Total forces( 227) : 0.160031E-06 0.268272E-04 -0.247242E-03 + atom # 228 + Hellmann-Feynman : 0.140656E-04 -0.110125E-04 -0.311840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808751E-09 0.945183E-07 -0.146507E-02 + Hartree pot. SCF incomplete : 0.188545E-09 0.193752E-08 0.185005E-05 + Pulay + GGA : -0.134956E-04 -0.326607E-04 0.280873E+00 + Van der Waals : -0.163203E-06 0.148238E-06 -0.338787E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.407768E-06 -0.434285E-04 -0.358179E-01 + atom # 229 + Hellmann-Feynman : 0.317517E-01 0.183087E-01 -0.742259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.340268E-05 -0.129626E-05 -0.140105E-03 + Hartree pot. SCF incomplete : -0.247003E-06 -0.143128E-06 0.602652E-05 + Pulay + GGA : -0.319601E-01 -0.184578E-01 0.713287E+00 + Van der Waals : -0.108069E-05 -0.117843E-05 -0.363160E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.213159E-03 -0.151760E-03 -0.294691E-01 + atom # 230 + Hellmann-Feynman : -0.258330E-05 0.913955E-01 0.518240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174731E-07 0.114705E-04 0.114814E-03 + Hartree pot. SCF incomplete : 0.227148E-09 -0.140170E-06 -0.460296E-06 + Pulay + GGA : 0.172668E-05 -0.911997E-01 -0.518788E+00 + Van der Waals : -0.205016E-06 -0.965451E-04 -0.341881E-03 + ---------------------------------------------------------------- + Total forces( 230) : -0.107888E-05 0.110562E-03 -0.775866E-03 + atom # 231 + Hellmann-Feynman : -0.172132E-07 0.516173E-05 0.495698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300561E-09 0.594212E-06 0.230495E-03 + Hartree pot. SCF incomplete : 0.548923E-10 0.282196E-09 0.717161E-06 + Pulay + GGA : -0.787630E-06 -0.389251E-05 -0.495861E+00 + Van der Waals : -0.120586E-06 0.138489E-05 -0.224999E-03 + ---------------------------------------------------------------- + Total forces( 231) : -0.925675E-06 0.324860E-05 -0.156868E-03 + atom # 232 + Hellmann-Feynman : 0.108030E+00 0.624178E-01 -0.432800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.442340E-05 -0.258850E-05 -0.100455E-03 + Hartree pot. SCF incomplete : -0.561789E-06 -0.324626E-06 0.139606E-05 + Pulay + GGA : -0.107711E+00 -0.622307E-01 0.431942E+00 + Van der Waals : -0.123694E-03 -0.688960E-04 0.381417E-03 + ---------------------------------------------------------------- + Total forces( 232) : 0.190910E-03 0.115266E-03 -0.576138E-03 + atom # 233 + Hellmann-Feynman : -0.822237E-05 0.194108E-01 0.666634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171410E-08 0.293127E-04 0.312822E-03 + Hartree pot. SCF incomplete : -0.198853E-08 -0.770253E-06 -0.154330E-05 + Pulay + GGA : 0.957008E-05 -0.194300E-01 -0.667671E+00 + Van der Waals : -0.364580E-06 0.182057E-04 0.246132E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.979429E-06 0.275933E-04 -0.479089E-03 + atom # 234 + Hellmann-Feynman : -0.909222E-05 0.162603E-05 -0.569888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132921E-08 -0.502456E-06 -0.254316E-03 + Hartree pot. SCF incomplete : -0.123971E-08 -0.523507E-08 -0.243292E-06 + Pulay + GGA : 0.803853E-05 0.735436E-05 0.568955E+00 + Van der Waals : 0.184262E-07 0.486256E-05 0.300879E-03 + ---------------------------------------------------------------- + Total forces( 234) : -0.103783E-05 0.133353E-04 -0.887396E-03 + atom # 235 + Hellmann-Feynman : 0.158124E+00 0.914273E-01 0.171406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178531E-04 0.100018E-04 -0.160028E-03 + Hartree pot. SCF incomplete : -0.380035E-06 -0.223537E-06 0.146083E-05 + Pulay + GGA : -0.158020E+00 -0.913629E-01 -0.171892E+00 + Van der Waals : -0.127724E-03 -0.619072E-04 -0.263362E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.577868E-05 0.123019E-04 -0.670655E-03 + atom # 236 + Hellmann-Feynman : -0.613433E-04 0.144457E-01 -0.143609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.679621E-06 -0.877005E-04 0.545954E-02 + Hartree pot. SCF incomplete : 0.385293E-09 -0.248633E-06 -0.443431E-05 + Pulay + GGA : 0.426509E-04 -0.140667E-01 0.144426E+02 + Van der Waals : 0.198830E-04 -0.878907E-04 -0.886042E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.511382E-06 0.203212E-03 -0.137433E-02 + atom # 237 + Hellmann-Feynman : 0.351523E-04 -0.238180E-04 0.208957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957768E-07 0.120705E-05 0.195218E-02 + Hartree pot. SCF incomplete : 0.455995E-08 -0.728710E-08 -0.280074E-05 + Pulay + GGA : -0.330176E-04 0.450053E-04 -0.214954E+00 + Van der Waals : -0.131579E-05 -0.624763E-05 0.303323E-02 + ---------------------------------------------------------------- + Total forces( 237) : 0.727666E-06 0.161395E-04 -0.101456E-02 + atom # 238 + Hellmann-Feynman : 0.500946E-01 0.287218E-01 -0.186853E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133781E-04 0.799228E-05 -0.641462E-02 + Hartree pot. SCF incomplete : 0.957383E-06 0.545522E-06 -0.111758E-05 + Pulay + GGA : -0.502056E-01 -0.288219E-01 0.193123E+01 + Van der Waals : -0.206696E-03 -0.718938E-04 -0.579950E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.330036E-03 -0.163423E-03 -0.170725E-02 + atom # 239 + Hellmann-Feynman : 0.140225E-01 -0.132191E-01 0.192288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133102E-03 -0.190621E-03 0.532035E-02 + Hartree pot. SCF incomplete : 0.800063E-07 0.359829E-06 -0.584964E-06 + Pulay + GGA : -0.137300E-01 0.134151E-01 -0.193135E+01 + Van der Waals : 0.306845E-04 -0.132306E-04 0.586050E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.190183E-03 -0.746028E-05 0.554577E-01 + atom # 240 + Hellmann-Feynman : -0.422319E-06 -0.587817E-01 0.142778E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128181E-07 0.194111E-03 -0.298298E-02 + Hartree pot. SCF incomplete : 0.446117E-09 0.171579E-06 -0.769435E-06 + Pulay + GGA : 0.169513E-06 0.568154E-01 -0.143452E+02 + Van der Waals : -0.387896E-04 -0.637475E-06 0.884406E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.390548E-04 -0.177268E-02 0.180630E-01 + atom # 241 + Hellmann-Feynman : -0.494518E-01 -0.451977E-01 -0.120611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761583E-06 -0.123848E-04 -0.119380E-04 + Hartree pot. SCF incomplete : 0.687480E-07 0.142072E-06 0.201445E-05 + Pulay + GGA : 0.493252E-01 0.451594E-01 0.120210E+00 + Van der Waals : 0.323694E-04 0.185165E-04 0.976820E-04 + ---------------------------------------------------------------- + Total forces( 241) : -0.933588E-04 -0.320286E-04 -0.313305E-03 + atom # 242 + Hellmann-Feynman : 0.256912E-01 -0.692036E-01 -0.158232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717889E-05 0.114702E-05 -0.149380E-02 + Hartree pot. SCF incomplete : 0.104458E-06 0.324271E-11 0.195584E-05 + Pulay + GGA : -0.255724E-01 0.664848E-01 0.131631E+00 + Van der Waals : -0.893005E-06 0.196358E-07 -0.338149E-02 + ---------------------------------------------------------------- + Total forces( 242) : 0.125176E-03 -0.271765E-02 -0.314742E-01 + atom # 243 + Hellmann-Feynman : 0.135617E-04 -0.162486E-01 -0.776424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.812648E-08 0.558191E-05 -0.114741E-03 + Hartree pot. SCF incomplete : 0.513643E-09 0.305217E-06 0.612507E-05 + Pulay + GGA : -0.123794E-04 0.149419E-01 0.744348E+00 + Van der Waals : -0.137399E-06 0.109805E-04 -0.353037E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.103730E-05 -0.128978E-02 -0.325379E-01 + atom # 244 + Hellmann-Feynman : -0.400698E-02 -0.357591E-01 0.532603E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182579E-04 -0.632491E-05 0.853213E-04 + Hartree pot. SCF incomplete : 0.113694E-06 -0.432309E-06 -0.276371E-06 + Pulay + GGA : 0.383065E-02 0.357155E-01 -0.533553E+00 + Van der Waals : -0.469993E-04 -0.577651E-04 -0.428326E-03 + ---------------------------------------------------------------- + Total forces( 244) : -0.204962E-03 -0.108055E-03 -0.129287E-02 + atom # 245 + Hellmann-Feynman : -0.371596E-02 -0.830203E-02 0.457462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395272E-06 -0.691711E-05 0.210937E-03 + Hartree pot. SCF incomplete : 0.155919E-06 -0.139556E-06 0.986461E-06 + Pulay + GGA : 0.368915E-02 0.827133E-02 -0.457991E+00 + Van der Waals : 0.958361E-06 0.139286E-04 -0.221969E-03 + ---------------------------------------------------------------- + Total forces( 245) : -0.260894E-04 -0.238285E-04 -0.539823E-03 + atom # 246 + Hellmann-Feynman : 0.995760E-05 -0.116047E+00 -0.465437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323338E-09 0.112962E-04 -0.109240E-03 + Hartree pot. SCF incomplete : 0.439427E-09 0.612232E-07 0.133090E-05 + Pulay + GGA : -0.988693E-05 0.115900E+00 0.463985E+00 + Van der Waals : 0.213429E-06 0.294790E-04 0.496996E-03 + ---------------------------------------------------------------- + Total forces( 246) : 0.284217E-06 -0.106014E-03 -0.106246E-02 + atom # 247 + Hellmann-Feynman : -0.129013E+00 -0.649365E-02 0.608108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962471E-05 0.538858E-05 0.271156E-03 + Hartree pot. SCF incomplete : 0.113542E-06 -0.141682E-05 -0.361816E-05 + Pulay + GGA : 0.128555E+00 0.656109E-02 -0.609474E+00 + Van der Waals : 0.146620E-03 0.109751E-04 0.297767E-03 + ---------------------------------------------------------------- + Total forces( 247) : -0.320714E-03 0.823925E-04 -0.801450E-03 + atom # 248 + Hellmann-Feynman : 0.838661E-01 0.358684E-01 -0.528794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945116E-05 -0.681181E-05 -0.253558E-03 + Hartree pot. SCF incomplete : -0.162316E-06 -0.815636E-06 -0.469961E-06 + Pulay + GGA : -0.839132E-01 -0.357288E-01 0.527771E+00 + Van der Waals : -0.115535E-03 -0.402753E-04 0.263794E-03 + ---------------------------------------------------------------- + Total forces( 248) : -0.153323E-03 0.917156E-04 -0.101243E-02 + atom # 249 + Hellmann-Feynman : 0.504601E-05 -0.378895E-01 0.164560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277176E-07 0.891477E-05 -0.142083E-03 + Hartree pot. SCF incomplete : -0.989117E-09 -0.172737E-05 -0.614217E-06 + Pulay + GGA : -0.451214E-05 0.377864E-01 -0.165219E+00 + Van der Waals : -0.180177E-06 0.266334E-04 -0.101544E-03 + ---------------------------------------------------------------- + Total forces( 249) : 0.324978E-06 -0.692421E-04 -0.903306E-03 + atom # 250 + Hellmann-Feynman : -0.110429E+00 0.387414E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698170E-04 0.119175E-03 0.643935E-02 + Hartree pot. SCF incomplete : 0.119219E-05 -0.433961E-06 -0.455583E-05 + Pulay + GGA : 0.110688E+00 -0.380560E-01 0.142808E+02 + Van der Waals : 0.345805E-03 -0.176476E-03 -0.884565E-01 + ---------------------------------------------------------------- + Total forces( 250) : 0.676446E-03 0.627647E-03 -0.141907E-02 + atom # 251 + Hellmann-Feynman : -0.100711E+00 0.117447E-01 0.242314E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896661E-04 0.634191E-05 0.205434E-02 + Hartree pot. SCF incomplete : -0.776825E-06 -0.284112E-06 -0.274984E-05 + Pulay + GGA : 0.101125E+00 -0.118417E-01 -0.248368E+00 + Van der Waals : 0.855676E-04 -0.383578E-04 0.283381E-02 + ---------------------------------------------------------------- + Total forces( 251) : 0.408920E-03 -0.129238E-03 -0.116890E-02 + atom # 252 + Hellmann-Feynman : 0.620946E-04 0.456541E-01 -0.175984E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.878326E-06 -0.589193E-03 -0.659672E-02 + Hartree pot. SCF incomplete : -0.196923E-08 -0.587783E-06 0.344607E-08 + Pulay + GGA : -0.188202E-04 -0.446179E-01 0.182264E+01 + Van der Waals : -0.441557E-04 -0.185753E-03 -0.581222E-01 + ---------------------------------------------------------------- + Total forces( 252) : -0.500594E-08 0.260699E-03 -0.191445E-02 + atom # 253 + Hellmann-Feynman : 0.186493E-05 -0.639892E-01 0.201185E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.894004E-08 -0.169107E-03 0.539480E-02 + Hartree pot. SCF incomplete : -0.571745E-09 -0.282000E-06 -0.241159E-06 + Pulay + GGA : -0.260311E-05 0.615684E-01 -0.201725E+01 + Van der Waals : 0.401479E-04 -0.450501E-05 0.586201E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.394002E-04 -0.259466E-02 0.586116E-01 + atom # 254 + Hellmann-Feynman : -0.161448E+00 0.509513E-02 0.142259E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348337E-03 -0.716916E-04 -0.268444E-02 + Hartree pot. SCF incomplete : -0.211461E-06 -0.150898E-06 -0.779129E-06 + Pulay + GGA : 0.156062E+00 -0.434443E-02 -0.142970E+02 + Van der Waals : -0.692056E-04 0.167800E-04 0.884588E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.510712E-02 0.695638E-03 0.147161E-01 + atom # 255 + Hellmann-Feynman : -0.153679E-04 -0.609896E-01 -0.162791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101786E-07 -0.367440E-05 -0.141208E-04 + Hartree pot. SCF incomplete : -0.309407E-09 0.244448E-06 0.208942E-05 + Pulay + GGA : 0.150268E-04 0.607640E-01 0.162044E+00 + Van der Waals : -0.105973E-07 0.601383E-05 0.161874E-03 + ---------------------------------------------------------------- + Total forces( 255) : -0.341778E-06 -0.223012E-03 -0.596468E-03 + atom # 256 + Hellmann-Feynman : -0.125760E-06 0.374111E-01 -0.191595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530349E-08 0.566502E-06 -0.146075E-02 + Hartree pot. SCF incomplete : -0.899245E-10 0.157294E-06 0.148524E-05 + Pulay + GGA : -0.301374E-06 -0.347765E-01 0.164303E+00 + Van der Waals : 0.453375E-08 -0.514532E-05 -0.338684E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.417386E-06 0.263010E-02 -0.321381E-01 + atom # 257 + Hellmann-Feynman : -0.563004E-03 -0.305573E-01 -0.653505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298070E-05 -0.326126E-05 -0.154029E-03 + Hartree pot. SCF incomplete : -0.162133E-06 -0.193284E-06 0.577392E-05 + Pulay + GGA : 0.508474E-03 0.296486E-01 0.627478E+00 + Van der Waals : -0.152305E-06 -0.263998E-04 -0.374707E-03 + ---------------------------------------------------------------- + Total forces( 257) : -0.578251E-04 -0.938523E-03 -0.265500E-01 + atom # 258 + Hellmann-Feynman : -0.149850E-05 -0.638434E-01 0.409629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106795E-07 -0.169850E-04 0.595818E-04 + Hartree pot. SCF incomplete : -0.163877E-08 -0.182172E-06 0.975940E-07 + Pulay + GGA : 0.815022E-06 0.637809E-01 -0.411631E+00 + Van der Waals : 0.226195E-07 0.206066E-05 -0.362310E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.673176E-06 -0.775586E-04 -0.230411E-02 + atom # 259 + Hellmann-Feynman : 0.101873E-04 0.290798E-01 0.454082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943969E-08 0.785988E-05 0.203220E-03 + Hartree pot. SCF incomplete : 0.174438E-08 0.127916E-06 0.101550E-05 + Pulay + GGA : -0.103109E-04 -0.289626E-01 -0.454800E+00 + Van der Waals : -0.116894E-06 -0.133570E-03 -0.209038E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.248181E-06 -0.844477E-05 -0.722636E-03 + atom # 260 + Hellmann-Feynman : 0.621968E-01 -0.322141E-01 -0.414904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257553E-05 -0.173964E-05 -0.117488E-03 + Hartree pot. SCF incomplete : -0.276576E-06 -0.425861E-07 0.173347E-05 + Pulay + GGA : -0.620301E-01 0.320838E-01 0.413165E+00 + Van der Waals : -0.155906E-04 -0.215767E-04 0.366143E-03 + ---------------------------------------------------------------- + Total forces( 260) : 0.153330E-03 -0.153680E-03 -0.148881E-02 + atom # 261 + Hellmann-Feynman : 0.249753E-05 0.322827E-02 0.578856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472252E-07 -0.176881E-04 0.364729E-03 + Hartree pot. SCF incomplete : -0.212743E-08 -0.381674E-06 -0.212351E-05 + Pulay + GGA : -0.208739E-05 -0.320201E-02 -0.580997E+00 + Van der Waals : -0.207954E-06 -0.359771E-04 0.249523E-03 + ---------------------------------------------------------------- + Total forces( 261) : 0.247289E-06 -0.277861E-04 -0.152854E-02 + atom # 262 + Hellmann-Feynman : 0.186229E-04 -0.480738E-01 -0.460574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268026E-08 -0.204828E-04 -0.277755E-03 + Hartree pot. SCF incomplete : -0.900044E-09 -0.100045E-05 -0.833732E-06 + Pulay + GGA : -0.184727E-04 0.481427E-01 0.458728E+00 + Van der Waals : -0.734897E-08 -0.806975E-04 0.143913E-03 + ---------------------------------------------------------------- + Total forces( 262) : 0.144620E-06 -0.332887E-04 -0.198079E-02 + atom # 263 + Hellmann-Feynman : 0.287582E-01 -0.175942E-01 0.201778E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281924E-05 -0.200821E-04 -0.161226E-03 + Hartree pot. SCF incomplete : -0.697433E-07 -0.965023E-06 -0.454882E-06 + Pulay + GGA : -0.286820E-01 0.176502E-01 -0.203181E+00 + Van der Waals : -0.294729E-04 -0.186255E-04 -0.448717E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.438608E-04 0.163398E-04 -0.160902E-02 + atom # 264 + Hellmann-Feynman : -0.490962E-04 -0.126766E+00 -0.142646E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163629E-06 -0.190875E-03 0.619813E-02 + Hartree pot. SCF incomplete : -0.296978E-08 0.348003E-06 -0.473982E-05 + Pulay + GGA : -0.256180E-05 0.127556E+00 0.143452E+02 + Van der Waals : 0.508225E-04 -0.963252E-04 -0.885801E-01 + ---------------------------------------------------------------- + Total forces( 264) : -0.674796E-06 0.503447E-03 -0.174543E-02 + atom # 265 + Hellmann-Feynman : 0.158821E-04 -0.288261E-01 0.189721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124019E-06 0.479342E-04 0.200505E-02 + Hartree pot. SCF incomplete : 0.888855E-09 -0.160331E-05 -0.392750E-05 + Pulay + GGA : -0.119690E-04 0.288479E-01 -0.196093E+00 + Van der Waals : -0.798429E-06 0.853947E-05 0.292998E-02 + ---------------------------------------------------------------- + Total forces( 265) : 0.299152E-05 0.766998E-04 -0.144104E-02 + atom # 266 + Hellmann-Feynman : -0.150780E-01 -0.122885E-01 -0.189785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.925547E-04 -0.859864E-03 -0.657883E-02 + Hartree pot. SCF incomplete : 0.281672E-07 -0.869974E-06 -0.880213E-06 + Pulay + GGA : 0.150880E-01 0.137042E-01 0.196099E+01 + Van der Waals : -0.174334E-03 -0.323579E-04 -0.582045E-01 + ---------------------------------------------------------------- + Total forces( 266) : -0.716786E-04 0.522640E-03 -0.164142E-02 + atom # 267 + Hellmann-Feynman : -0.647807E-02 -0.362359E-02 0.182032E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138396E-03 -0.985911E-04 0.544451E-02 + Hartree pot. SCF incomplete : -0.131884E-06 -0.770114E-07 -0.582069E-06 + Pulay + GGA : 0.754466E-02 0.423795E-02 -0.182991E+01 + Van der Waals : 0.431302E-04 -0.210357E-04 0.586172E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.971193E-03 0.494661E-03 0.544745E-01 + atom # 268 + Hellmann-Feynman : -0.160634E-06 -0.312635E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454344E-07 -0.276665E-03 -0.296312E-02 + Hartree pot. SCF incomplete : 0.129089E-09 0.162729E-06 -0.104669E-05 + Pulay + GGA : -0.129614E-06 0.309587E-01 -0.145002E+02 + Van der Waals : -0.358118E-04 0.320600E-04 0.884407E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.361474E-04 -0.549290E-03 0.241312E-01 + atom # 269 + Hellmann-Feynman : -0.972396E-03 -0.555199E-03 -0.133828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.230037E-05 0.171570E-05 -0.331755E-05 + Hartree pot. SCF incomplete : 0.667351E-07 0.395485E-07 0.233727E-05 + Pulay + GGA : 0.995149E-03 0.571211E-03 0.133153E+00 + Van der Waals : -0.240664E-04 -0.145331E-04 0.923520E-04 + ---------------------------------------------------------------- + Total forces( 269) : 0.105366E-05 0.323460E-05 -0.584114E-03 + atom # 270 + Hellmann-Feynman : 0.453582E-01 -0.354737E-01 -0.240451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114641E-04 -0.156413E-04 -0.146538E-02 + Hartree pot. SCF incomplete : -0.288492E-06 -0.435421E-06 0.193163E-05 + Pulay + GGA : -0.429467E-01 0.342215E-01 0.210552E+00 + Van der Waals : -0.572116E-05 -0.747403E-05 -0.338713E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.239401E-02 -0.127578E-02 -0.347492E-01 + atom # 271 + Hellmann-Feynman : 0.170965E-05 -0.638971E-01 -0.630854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243109E-08 0.289370E-05 -0.168599E-03 + Hartree pot. SCF incomplete : 0.923939E-10 0.119368E-06 0.563922E-05 + Pulay + GGA : -0.240232E-05 0.628020E-01 0.605841E+00 + Van der Waals : -0.125137E-06 -0.968631E-05 -0.315035E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.820148E-06 -0.110176E-02 -0.254906E-01 + atom # 272 + Hellmann-Feynman : -0.814839E-01 -0.469752E-01 0.424417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.674173E-05 -0.446158E-05 0.657721E-04 + Hartree pot. SCF incomplete : -0.210031E-06 -0.121484E-06 -0.212603E-06 + Pulay + GGA : 0.813670E-01 0.469192E-01 -0.426497E+00 + Van der Waals : 0.416387E-04 0.244927E-04 -0.391132E-03 + ---------------------------------------------------------------- + Total forces( 272) : -0.822470E-04 -0.361440E-04 -0.240547E-02 + atom # 273 + Hellmann-Feynman : 0.276714E-03 -0.422808E-01 0.461921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.962355E-05 -0.131681E-04 0.185018E-03 + Hartree pot. SCF incomplete : -0.731912E-07 0.630432E-07 0.134312E-05 + Pulay + GGA : -0.271769E-03 0.421736E-01 -0.463011E+00 + Van der Waals : -0.385680E-04 -0.126589E-04 -0.231962E-03 + ---------------------------------------------------------------- + Total forces( 273) : -0.433192E-04 -0.132884E-03 -0.113501E-02 + atom # 274 + Hellmann-Feynman : -0.247875E-04 -0.180071E-01 -0.384897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843309E-09 0.109331E-04 -0.122251E-03 + Hartree pot. SCF incomplete : -0.125235E-08 -0.934445E-07 0.169636E-05 + Pulay + GGA : 0.246385E-04 0.179893E-01 0.382628E+00 + Van der Waals : 0.104642E-06 -0.699487E-04 0.308570E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.464395E-07 -0.768629E-04 -0.208116E-02 + atom # 275 + Hellmann-Feynman : 0.774537E-02 0.439151E-02 0.621818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404736E-05 -0.155159E-06 0.358567E-03 + Hartree pot. SCF incomplete : 0.395745E-06 0.229196E-06 -0.183824E-05 + Pulay + GGA : -0.760377E-02 -0.431085E-02 -0.624076E+00 + Van der Waals : -0.425609E-05 0.589751E-05 0.280236E-03 + ---------------------------------------------------------------- + Total forces( 275) : 0.133695E-03 0.866285E-04 -0.162059E-02 + atom # 276 + Hellmann-Feynman : 0.421909E-02 -0.278670E-01 -0.418995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113743E-04 0.859539E-05 -0.230204E-03 + Hartree pot. SCF incomplete : -0.471940E-06 -0.407571E-06 -0.573366E-06 + Pulay + GGA : -0.411810E-02 0.278949E-01 0.416622E+00 + Van der Waals : -0.273886E-04 -0.336609E-04 0.145089E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.617481E-04 0.241402E-05 -0.245949E-02 + atom # 277 + Hellmann-Feynman : -0.968388E-05 -0.267311E-01 0.126212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489248E-09 0.146624E-04 -0.139184E-03 + Hartree pot. SCF incomplete : -0.303232E-08 -0.261699E-06 0.513464E-06 + Pulay + GGA : 0.906754E-05 0.267402E-01 -0.128238E+00 + Van der Waals : 0.396745E-07 0.306197E-05 0.725546E-04 + ---------------------------------------------------------------- + Total forces( 277) : -0.580188E-06 0.265717E-04 -0.209204E-02 + atom # 278 + Hellmann-Feynman : -0.805929E-01 -0.466308E-01 -0.144530E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391203E-03 -0.187348E-03 0.570826E-02 + Hartree pot. SCF incomplete : 0.107153E-05 0.641742E-06 -0.414433E-05 + Pulay + GGA : 0.809648E-01 0.469110E-01 0.145336E+02 + Van der Waals : 0.261913E-03 0.718917E-04 -0.885181E-01 + ---------------------------------------------------------------- + Total forces( 278) : 0.243759E-03 0.165440E-03 -0.228535E-02 + atom # 279 + Hellmann-Feynman : -0.584108E-01 -0.341202E-01 0.239477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516745E-04 0.212338E-04 0.203808E-02 + Hartree pot. SCF incomplete : 0.165032E-06 -0.157475E-06 -0.314588E-05 + Pulay + GGA : 0.584196E-01 0.341303E-01 -0.245816E+00 + Van der Waals : 0.120006E-03 0.605971E-04 0.272071E-02 + ---------------------------------------------------------------- + Total forces( 279) : 0.772511E-04 0.918109E-04 -0.158280E-02 + atom # 280 + Hellmann-Feynman : 0.443021E-04 -0.117531E-01 -0.180023E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593909E-06 -0.196697E-03 -0.649951E-02 + Hartree pot. SCF incomplete : 0.125077E-08 -0.786212E-06 -0.102129E-05 + Pulay + GGA : -0.148431E-04 0.118205E-01 0.186218E+01 + Van der Waals : -0.341243E-04 0.180315E-03 -0.581541E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.407012E-05 0.502552E-04 -0.270179E-02 + atom # 281 + Hellmann-Feynman : -0.555449E-01 0.322371E-01 0.201182E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130361E-03 0.565235E-04 0.539484E-02 + Hartree pot. SCF incomplete : -0.246082E-06 0.141017E-06 -0.242578E-06 + Pulay + GGA : 0.534495E-01 -0.310319E-01 -0.201723E+01 + Van der Waals : 0.571305E-04 -0.319367E-04 0.586227E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.216888E-02 0.122993E-02 0.586097E-01 + atom # 282 + Hellmann-Feynman : -0.271408E-01 0.157376E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204287E-03 0.767580E-04 -0.296280E-02 + Hartree pot. SCF incomplete : 0.142774E-06 -0.831301E-07 -0.104768E-05 + Pulay + GGA : 0.268760E-01 -0.155876E-01 -0.145003E+02 + Van der Waals : -0.259528E-04 0.150989E-04 0.884393E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.494909E-03 0.241796E-03 0.241315E-01 + atom # 283 + Hellmann-Feynman : -0.528806E-01 0.305237E-01 -0.162789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346722E-05 0.295374E-05 -0.136988E-04 + Hartree pot. SCF incomplete : 0.210533E-06 -0.124730E-06 0.209107E-05 + Pulay + GGA : 0.526845E-01 -0.304088E-01 0.162044E+00 + Van der Waals : 0.423232E-05 -0.336284E-05 0.160405E-03 + ---------------------------------------------------------------- + Total forces( 283) : -0.195135E-03 0.114288E-03 -0.596604E-03 + atom # 284 + Hellmann-Feynman : -0.800585E-02 0.570754E-01 -0.240367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192365E-04 -0.206639E-05 -0.146522E-02 + Hartree pot. SCF incomplete : -0.519906E-06 -0.332098E-07 0.193380E-05 + Pulay + GGA : 0.816391E-02 -0.544206E-01 0.210470E+00 + Van der Waals : -0.947670E-05 -0.158444E-05 -0.338718E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.128833E-03 0.265113E-02 -0.347479E-01 + atom # 285 + Hellmann-Feynman : -0.553056E-01 0.319167E-01 -0.630822E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229313E-05 -0.662342E-06 -0.168567E-03 + Hartree pot. SCF incomplete : 0.105727E-06 -0.643320E-07 0.564124E-05 + Pulay + GGA : 0.543832E-01 -0.314126E-01 0.605808E+00 + Van der Waals : -0.839055E-05 0.432405E-05 -0.315245E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.928451E-03 0.507686E-03 -0.254917E-01 + atom # 286 + Hellmann-Feynman : -0.553795E-01 0.320324E-01 0.409671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146917E-04 0.834839E-05 0.597841E-04 + Hartree pot. SCF incomplete : -0.158104E-06 0.916921E-07 0.100439E-06 + Pulay + GGA : 0.553184E-01 -0.319809E-01 -0.411671E+00 + Van der Waals : 0.158030E-06 -0.806870E-05 -0.360707E-03 + ---------------------------------------------------------------- + Total forces( 286) : -0.758087E-04 0.518766E-04 -0.230054E-02 + atom # 287 + Hellmann-Feynman : -0.364608E-01 0.214483E-01 0.461884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161570E-04 -0.145752E-05 0.185080E-03 + Hartree pot. SCF incomplete : 0.183450E-07 -0.935260E-07 0.134069E-05 + Pulay + GGA : 0.363679E-01 -0.213815E-01 -0.462972E+00 + Van der Waals : -0.299809E-04 -0.290295E-04 -0.232536E-03 + ---------------------------------------------------------------- + Total forces( 287) : -0.138950E-03 0.361512E-04 -0.113439E-02 + atom # 288 + Hellmann-Feynman : -0.156393E-01 0.904728E-02 -0.384920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997723E-05 -0.588874E-05 -0.122278E-03 + Hartree pot. SCF incomplete : -0.796449E-07 0.403661E-07 0.169343E-05 + Pulay + GGA : 0.156160E-01 -0.902223E-02 0.382653E+00 + Van der Waals : -0.599185E-04 0.302238E-04 0.308509E-03 + ---------------------------------------------------------------- + Total forces( 288) : -0.732496E-04 0.494259E-04 -0.207929E-02 + atom # 289 + Hellmann-Feynman : 0.284630E-02 -0.166708E-02 0.578839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181378E-04 0.103212E-04 0.363625E-03 + Hartree pot. SCF incomplete : -0.336104E-06 0.197156E-06 -0.213671E-05 + Pulay + GGA : -0.283175E-02 0.168629E-02 -0.580987E+00 + Van der Waals : -0.257111E-04 0.117449E-04 0.253236E-03 + ---------------------------------------------------------------- + Total forces( 289) : -0.296400E-04 0.414774E-04 -0.153351E-02 + atom # 290 + Hellmann-Feynman : -0.220293E-01 0.176633E-01 -0.419022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.226552E-05 -0.157329E-04 -0.230246E-03 + Hartree pot. SCF incomplete : -0.587374E-06 -0.206573E-06 -0.570532E-06 + Pulay + GGA : 0.220897E-01 -0.175643E-01 0.416643E+00 + Van der Waals : -0.417139E-04 -0.721038E-05 0.146989E-03 + ---------------------------------------------------------------- + Total forces( 290) : 0.203490E-04 0.758855E-04 -0.246323E-02 + atom # 291 + Hellmann-Feynman : -0.231913E-01 0.132993E-01 0.126197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122797E-04 -0.789077E-05 -0.139428E-03 + Hartree pot. SCF incomplete : -0.234558E-06 0.136898E-06 0.508522E-06 + Pulay + GGA : 0.231891E-01 -0.132797E-01 -0.128237E+00 + Van der Waals : 0.162102E-06 -0.721277E-05 0.806223E-04 + ---------------------------------------------------------------- + Total forces( 291) : 0.100476E-04 0.459344E-05 -0.209732E-02 + atom # 292 + Hellmann-Feynman : -0.109671E+00 0.632765E-01 -0.142647E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199441E-03 0.156627E-03 0.619091E-02 + Hartree pot. SCF incomplete : 0.298089E-06 -0.167871E-06 -0.474429E-05 + Pulay + GGA : 0.110291E+00 -0.636563E-01 0.143453E+02 + Van der Waals : -0.746375E-05 0.727021E-05 -0.885451E-01 + ---------------------------------------------------------------- + Total forces( 292) : 0.413157E-03 -0.216121E-03 -0.174635E-02 + atom # 293 + Hellmann-Feynman : -0.585355E-01 -0.337572E-01 0.239454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114812E-04 -0.515165E-04 0.203743E-02 + Hartree pot. SCF incomplete : -0.454049E-07 0.222994E-06 -0.314697E-05 + Pulay + GGA : 0.585392E-01 0.337671E-01 -0.245784E+00 + Van der Waals : 0.118614E-03 0.771275E-04 0.271585E-02 + ---------------------------------------------------------------- + Total forces( 293) : 0.110798E-03 0.356788E-04 -0.157991E-02 + atom # 294 + Hellmann-Feynman : -0.988793E-02 0.548325E-02 -0.180019E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185381E-03 0.124016E-03 -0.649936E-02 + Hartree pot. SCF incomplete : -0.673162E-06 0.391249E-06 -0.100235E-05 + Pulay + GGA : 0.999147E-02 -0.555853E-02 0.186216E+01 + Van der Waals : 0.110019E-03 -0.400503E-04 -0.581714E-01 + ---------------------------------------------------------------- + Total forces( 294) : 0.275040E-04 0.907237E-05 -0.270108E-02 + atom # 295 + Hellmann-Feynman : -0.186096E-01 -0.528163E-02 0.192303E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.824541E-04 0.182123E-03 0.532000E-02 + Hartree pot. SCF incomplete : 0.271224E-06 -0.250622E-06 -0.581036E-06 + Pulay + GGA : 0.186345E-01 0.492754E-02 -0.193149E+01 + Van der Waals : 0.535780E-04 -0.186736E-04 0.586085E-01 + ---------------------------------------------------------------- + Total forces( 295) : -0.361195E-05 -0.190892E-03 0.554687E-01 + atom # 296 + Hellmann-Feynman : -0.763618E-01 -0.142197E+00 0.142258E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147651E-03 0.276039E-03 -0.268468E-02 + Hartree pot. SCF incomplete : -0.236112E-06 -0.108799E-06 -0.780259E-06 + Pulay + GGA : 0.743191E-01 0.137154E+00 -0.142969E+02 + Van der Waals : -0.578388E-04 -0.247891E-05 0.884562E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.195315E-02 -0.477017E-02 0.147124E-01 + atom # 297 + Hellmann-Feynman : -0.143732E-01 0.653836E-01 -0.120550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116897E-04 0.660506E-05 -0.114860E-04 + Hartree pot. SCF incomplete : 0.903978E-07 -0.133674E-06 0.201686E-05 + Pulay + GGA : 0.144051E-01 -0.652537E-01 0.120152E+00 + Van der Waals : -0.273028E-05 -0.369904E-04 0.964236E-04 + ---------------------------------------------------------------- + Total forces( 297) : 0.175637E-04 0.993091E-04 -0.310868E-03 + atom # 298 + Hellmann-Feynman : 0.324108E-01 -0.187166E-01 -0.191598E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395245E-06 -0.187744E-06 -0.146065E-02 + Hartree pot. SCF incomplete : 0.137431E-06 -0.785749E-07 0.148523E-05 + Pulay + GGA : -0.300924E-01 0.173334E-01 0.164304E+00 + Van der Waals : -0.469643E-05 0.337360E-05 -0.338598E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.231416E-02 -0.138014E-02 -0.321388E-01 + atom # 299 + Hellmann-Feynman : -0.266965E-01 0.147849E-01 -0.653560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452325E-05 0.126315E-06 -0.153780E-03 + Hartree pot. SCF incomplete : -0.246292E-06 -0.477890E-07 0.577497E-05 + Pulay + GGA : 0.259076E-01 -0.144192E-01 0.627527E+00 + Van der Waals : -0.239164E-04 0.135075E-04 -0.376121E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.817562E-03 0.379223E-03 -0.265571E-01 + atom # 300 + Hellmann-Feynman : -0.289496E-01 0.213484E-01 0.532579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138005E-04 -0.127503E-04 0.864555E-04 + Hartree pot. SCF incomplete : -0.432026E-06 0.114401E-06 -0.265119E-06 + Pulay + GGA : 0.289946E-01 -0.211608E-01 -0.533520E+00 + Van der Waals : -0.312718E-04 0.688481E-04 -0.436592E-03 + ---------------------------------------------------------------- + Total forces( 300) : -0.479217E-06 0.243842E-03 -0.129042E-02 + atom # 301 + Hellmann-Feynman : 0.252461E-01 -0.145267E-01 0.454022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.695675E-05 -0.327661E-05 0.202861E-03 + Hartree pot. SCF incomplete : 0.115839E-06 -0.649814E-07 0.100650E-05 + Pulay + GGA : -0.251470E-01 0.144737E-01 -0.454737E+00 + Van der Waals : -0.117252E-03 0.663233E-04 -0.211529E-03 + ---------------------------------------------------------------- + Total forces( 301) : -0.110245E-04 0.994534E-05 -0.722030E-03 + atom # 302 + Hellmann-Feynman : 0.318473E-02 0.699685E-01 -0.414887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213108E-06 0.339831E-05 -0.116417E-03 + Hartree pot. SCF incomplete : -0.173882E-06 -0.225521E-06 0.173153E-05 + Pulay + GGA : -0.321761E-02 -0.697477E-01 0.413152E+00 + Van der Waals : -0.298821E-04 -0.429846E-05 0.363457E-03 + ---------------------------------------------------------------- + Total forces( 302) : -0.627163E-04 0.219589E-03 -0.148666E-02 + atom # 303 + Hellmann-Feynman : 0.588667E-01 0.114833E+00 0.608152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.714466E-05 0.533640E-05 0.270746E-03 + Hartree pot. SCF incomplete : -0.128567E-05 0.603651E-06 -0.361774E-05 + Pulay + GGA : -0.585782E-01 -0.114427E+00 -0.609539E+00 + Van der Waals : -0.759320E-04 -0.148588E-03 0.306829E-03 + ---------------------------------------------------------------- + Total forces( 303) : 0.218438E-03 0.263859E-03 -0.813706E-03 + atom # 304 + Hellmann-Feynman : -0.416556E-01 0.241733E-01 -0.460604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171176E-04 0.902947E-05 -0.277692E-03 + Hartree pot. SCF incomplete : -0.863703E-06 0.502599E-06 -0.822797E-06 + Pulay + GGA : 0.417068E-01 -0.241811E-01 0.458759E+00 + Van der Waals : -0.709835E-04 0.276682E-04 0.138322E-03 + ---------------------------------------------------------------- + Total forces( 304) : -0.376926E-04 0.293931E-04 -0.198441E-02 + atom # 305 + Hellmann-Feynman : -0.981744E-03 0.337395E-01 0.201815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188365E-04 0.623662E-05 -0.160903E-03 + Hartree pot. SCF incomplete : -0.874808E-06 0.433684E-06 -0.461070E-06 + Pulay + GGA : 0.106163E-02 -0.336495E-01 -0.203228E+00 + Van der Waals : -0.356337E-04 -0.430533E-04 -0.367039E-04 + ---------------------------------------------------------------- + Total forces( 305) : 0.245374E-04 0.536598E-04 -0.161162E-02 + atom # 306 + Hellmann-Feynman : 0.887728E-01 0.761544E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.301042E-04 -0.664170E-04 0.642571E-02 + Hartree pot. SCF incomplete : -0.948379E-06 -0.808919E-06 -0.456367E-05 + Pulay + GGA : -0.883727E-01 -0.767629E-01 0.142808E+02 + Van der Waals : -0.245608E-03 -0.195435E-03 -0.884156E-01 + ---------------------------------------------------------------- + Total forces( 306) : 0.183681E-03 -0.871215E-03 -0.142129E-02 + atom # 307 + Hellmann-Feynman : -0.249235E-01 0.142775E-01 0.189593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.381541E-04 -0.223013E-04 0.200373E-02 + Hartree pot. SCF incomplete : -0.139377E-05 0.810033E-06 -0.393436E-05 + Pulay + GGA : 0.249278E-01 -0.142660E-01 -0.195965E+00 + Van der Waals : 0.545018E-05 -0.756029E-05 0.292598E-02 + ---------------------------------------------------------------- + Total forces( 307) : 0.465184E-04 -0.176115E-04 -0.144574E-02 + atom # 308 + Hellmann-Feynman : -0.179872E-01 -0.721769E-02 -0.189779E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.709758E-03 0.535764E-03 -0.658036E-02 + Hartree pot. SCF incomplete : -0.727834E-06 0.473044E-06 -0.857069E-06 + Pulay + GGA : 0.192418E-01 0.644196E-02 0.196096E+01 + Van der Waals : -0.136747E-03 -0.644011E-04 -0.582298E-01 + ---------------------------------------------------------------- + Total forces( 308) : 0.407349E-03 -0.303888E-03 -0.164192E-02 + atom # 309 + Hellmann-Feynman : -0.165945E+00 -0.956219E-01 0.187559E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238144E-03 0.118605E-03 0.538571E-02 + Hartree pot. SCF incomplete : -0.177580E-07 -0.967050E-08 -0.101833E-05 + Pulay + GGA : 0.160269E+00 0.923442E-01 -0.188543E+01 + Van der Waals : 0.590280E-04 -0.112469E-04 0.585955E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.537860E-02 -0.317036E-02 0.541384E-01 + atom # 310 + Hellmann-Feynman : -0.108555E+00 -0.894211E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591472E-03 0.354618E-03 -0.196037E-02 + Hartree pot. SCF incomplete : 0.864165E-07 0.271656E-06 -0.116150E-05 + Pulay + GGA : 0.104890E+00 0.852844E-01 -0.144428E+02 + Van der Waals : -0.953817E-04 -0.164500E-04 0.884767E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.316891E-02 -0.379824E-02 0.211790E-01 + atom # 311 + Hellmann-Feynman : -0.196111E-01 -0.113308E-01 -0.126212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136662E-04 0.875985E-05 -0.202485E-04 + Hartree pot. SCF incomplete : 0.376488E-06 0.216527E-06 0.187454E-05 + Pulay + GGA : 0.195259E-01 0.112817E-01 0.125657E+00 + Van der Waals : 0.294192E-04 0.176204E-04 0.179787E-03 + ---------------------------------------------------------------- + Total forces( 311) : -0.417423E-04 -0.224507E-04 -0.393804E-03 + atom # 312 + Hellmann-Feynman : -0.728198E-01 0.123649E-01 -0.158334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265445E-05 -0.665798E-05 -0.149374E-02 + Hartree pot. SCF incomplete : -0.514927E-07 -0.889004E-07 0.195486E-05 + Pulay + GGA : 0.704382E-01 -0.111718E-01 0.131729E+00 + Van der Waals : 0.560409E-06 0.363033E-06 -0.338113E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.238374E-02 0.118672E-02 -0.314775E-01 + atom # 313 + Hellmann-Feynman : -0.598636E-01 -0.424405E-01 -0.686012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222418E-05 0.196200E-05 -0.134761E-03 + Hartree pot. SCF incomplete : 0.420514E-07 0.183254E-06 0.628628E-05 + Pulay + GGA : 0.578198E-01 0.424784E-01 0.655307E+00 + Van der Waals : -0.215687E-05 -0.369938E-05 -0.373560E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.204367E-02 0.363479E-04 -0.312071E-01 + atom # 314 + Hellmann-Feynman : -0.650193E-01 -0.374552E-01 0.565201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.963623E-05 0.561300E-05 0.992335E-04 + Hartree pot. SCF incomplete : -0.228889E-06 -0.134195E-06 -0.105107E-05 + Pulay + GGA : 0.654594E-01 0.377128E-01 -0.565478E+00 + Van der Waals : -0.101423E-04 -0.524296E-06 -0.464013E-03 + ---------------------------------------------------------------- + Total forces( 314) : 0.439432E-03 0.262528E-03 -0.642697E-03 + atom # 315 + Hellmann-Feynman : -0.538301E-02 0.739495E-02 0.457476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.615772E-05 0.477177E-05 0.211265E-03 + Hartree pot. SCF incomplete : -0.200280E-06 -0.630671E-07 0.981867E-06 + Pulay + GGA : 0.536766E-02 -0.735315E-02 -0.458002E+00 + Van der Waals : 0.996020E-05 -0.655257E-05 -0.223263E-03 + ---------------------------------------------------------------- + Total forces( 315) : -0.117525E-04 0.399533E-04 -0.537548E-03 + atom # 316 + Hellmann-Feynman : -0.593729E-02 -0.622579E-01 -0.454924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509328E-05 0.601805E-06 -0.111835E-03 + Hartree pot. SCF incomplete : -0.263340E-06 -0.667823E-07 0.995229E-06 + Pulay + GGA : 0.613665E-02 0.623961E-01 0.453648E+00 + Van der Waals : -0.120797E-04 0.681224E-04 0.377826E-03 + ---------------------------------------------------------------- + Total forces( 316) : 0.192119E-03 0.206862E-03 -0.100939E-02 + atom # 317 + Hellmann-Feynman : 0.965019E-01 0.557268E-01 0.706568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361657E-04 0.210135E-04 0.295869E-03 + Hartree pot. SCF incomplete : 0.671678E-06 0.387789E-06 -0.890035E-06 + Pulay + GGA : -0.968414E-01 -0.559234E-01 -0.708877E+00 + Van der Waals : -0.144829E-03 -0.757809E-04 0.278725E-03 + ---------------------------------------------------------------- + Total forces( 317) : -0.447516E-03 -0.250952E-03 -0.173508E-02 + atom # 318 + Hellmann-Feynman : -0.109166E-01 -0.904722E-01 -0.528799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100328E-04 -0.533615E-05 -0.253215E-03 + Hartree pot. SCF incomplete : -0.616622E-06 0.539514E-06 -0.460248E-06 + Pulay + GGA : 0.110621E-01 0.904519E-01 0.527787E+00 + Van der Waals : 0.977694E-05 0.127175E-03 0.256319E-03 + ---------------------------------------------------------------- + Total forces( 318) : 0.144635E-03 0.102112E-03 -0.100961E-02 + atom # 319 + Hellmann-Feynman : 0.900264E-02 -0.111799E+00 0.133051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.709624E-05 -0.257009E-04 -0.143416E-03 + Hartree pot. SCF incomplete : -0.367373E-07 0.936182E-06 0.144871E-05 + Pulay + GGA : -0.858391E-02 0.111836E+00 -0.134271E+00 + Van der Waals : -0.104823E-05 0.164628E-03 0.211873E-03 + ---------------------------------------------------------------- + Total forces( 319) : 0.424742E-03 0.176590E-03 -0.114943E-02 + atom # 320 + Hellmann-Feynman : 0.309408E-01 0.177386E-01 -0.141429E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126552E-04 0.311219E-04 0.666414E-02 + Hartree pot. SCF incomplete : -0.860813E-06 -0.480941E-06 -0.461723E-05 + Pulay + GGA : -0.317016E-01 -0.181741E-01 0.142234E+02 + Van der Waals : -0.232264E-03 -0.156923E-03 -0.882894E-01 + ---------------------------------------------------------------- + Total forces( 320) : -0.100664E-02 -0.561808E-03 -0.111917E-02 + atom # 321 + Hellmann-Feynman : 0.604911E-01 0.812566E-01 0.242242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.483374E-04 0.753397E-04 0.205439E-02 + Hartree pot. SCF incomplete : 0.141076E-06 0.816035E-06 -0.275829E-05 + Pulay + GGA : -0.607948E-01 -0.815325E-01 -0.248312E+00 + Van der Waals : -0.843663E-04 -0.627898E-04 0.283205E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.339611E-03 -0.262467E-03 -0.118653E-02 + atom # 322 + Hellmann-Feynman : 0.659899E-01 0.691449E-01 -0.211290E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131492E-02 0.360090E-03 -0.697224E-02 + Hartree pot. SCF incomplete : -0.933493E-07 0.780302E-07 -0.128020E-05 + Pulay + GGA : -0.656820E-01 -0.705600E-01 0.217624E+01 + Van der Waals : -0.245190E-03 -0.758345E-06 -0.579564E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.125231E-02 -0.105570E-02 -0.159265E-02 + atom # 323 + Hellmann-Feynman : -0.140115E-01 -0.132253E-01 0.192289E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133050E-03 -0.190595E-03 0.532033E-02 + Hartree pot. SCF incomplete : -0.808147E-07 0.360289E-06 -0.584481E-06 + Pulay + GGA : 0.137188E-01 0.134208E-01 -0.193135E+01 + Van der Waals : 0.486408E-04 -0.128488E-04 0.586051E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.111079E-03 -0.750317E-05 0.554585E-01 + atom # 324 + Hellmann-Feynman : -0.131865E+00 -0.491082E-01 0.143774E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638446E-03 0.273286E-03 -0.196087E-02 + Hartree pot. SCF incomplete : 0.276428E-06 -0.588686E-07 -0.116473E-05 + Pulay + GGA : 0.126454E+00 0.479958E-01 -0.144428E+02 + Van der Waals : -0.102034E-03 -0.514921E-05 0.884780E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.487387E-02 -0.844384E-03 0.211818E-01 + atom # 325 + Hellmann-Feynman : 0.494443E-01 -0.451869E-01 -0.120602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748408E-06 -0.123779E-04 -0.119209E-04 + Hartree pot. SCF incomplete : -0.687719E-07 0.142328E-06 0.201401E-05 + Pulay + GGA : -0.493182E-01 0.451480E-01 0.120199E+00 + Van der Waals : -0.324522E-04 0.185335E-04 0.976458E-04 + ---------------------------------------------------------------- + Total forces( 325) : 0.928079E-04 -0.326323E-04 -0.314715E-03 + atom # 326 + Hellmann-Feynman : -0.256717E-01 -0.692077E-01 -0.158249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.717926E-05 0.114637E-05 -0.149380E-02 + Hartree pot. SCF incomplete : -0.103978E-06 0.390295E-09 0.195669E-05 + Pulay + GGA : 0.255529E-01 0.664885E-01 0.131648E+00 + Van der Waals : 0.742533E-06 0.106563E-06 -0.338139E-02 + ---------------------------------------------------------------- + Total forces( 326) : -0.125326E-03 -0.271799E-02 -0.314743E-01 + atom # 327 + Hellmann-Feynman : -0.667698E-01 -0.306561E-01 -0.685934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211359E-05 0.196077E-05 -0.134785E-03 + Hartree pot. SCF incomplete : 0.177857E-06 -0.556395E-07 0.628696E-05 + Pulay + GGA : 0.658021E-01 0.288271E-01 0.655236E+00 + Van der Waals : -0.429181E-05 0.970409E-07 -0.373061E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.969693E-03 -0.182707E-02 -0.311995E-01 + atom # 328 + Hellmann-Feynman : 0.400865E-02 -0.357701E-01 0.532610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182650E-04 -0.632809E-05 0.853068E-04 + Hartree pot. SCF incomplete : -0.115105E-06 -0.433103E-06 -0.274143E-06 + Pulay + GGA : -0.383342E-02 0.357268E-01 -0.533559E+00 + Van der Waals : 0.468098E-04 -0.576192E-04 -0.428437E-03 + ---------------------------------------------------------------- + Total forces( 328) : 0.203655E-03 -0.107671E-03 -0.129266E-02 + atom # 329 + Hellmann-Feynman : 0.373637E-02 -0.829374E-02 0.457470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395878E-06 -0.691302E-05 0.210932E-03 + Hartree pot. SCF incomplete : -0.154920E-06 -0.139810E-06 0.986202E-06 + Pulay + GGA : -0.371028E-02 0.826230E-02 -0.457998E+00 + Van der Waals : -0.114638E-05 0.140262E-04 -0.221847E-03 + ---------------------------------------------------------------- + Total forces( 329) : 0.251872E-04 -0.244648E-04 -0.538342E-03 + atom # 330 + Hellmann-Feynman : -0.569655E-01 0.260511E-01 -0.454936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299504E-05 0.421754E-05 -0.112014E-03 + Hartree pot. SCF incomplete : -0.186517E-06 -0.197757E-06 0.996653E-06 + Pulay + GGA : 0.571817E-01 -0.259445E-01 0.453656E+00 + Van der Waals : 0.510320E-04 -0.400709E-04 0.378820E-03 + ---------------------------------------------------------------- + Total forces( 330) : 0.269972E-03 0.705763E-04 -0.101215E-02 + atom # 331 + Hellmann-Feynman : 0.129002E+00 -0.649534E-02 0.608131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964995E-05 0.544151E-05 0.271179E-03 + Hartree pot. SCF incomplete : -0.119148E-06 -0.141563E-05 -0.361530E-05 + Pulay + GGA : -0.128539E+00 0.656215E-02 -0.609496E+00 + Van der Waals : -0.145971E-03 0.110226E-04 0.298306E-03 + ---------------------------------------------------------------- + Total forces( 331) : 0.326459E-03 0.818617E-04 -0.799713E-03 + atom # 332 + Hellmann-Feynman : -0.838453E-01 0.358847E-01 -0.528801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943362E-05 -0.682339E-05 -0.253600E-03 + Hartree pot. SCF incomplete : 0.163003E-06 -0.813920E-06 -0.471429E-06 + Pulay + GGA : 0.838904E-01 -0.357453E-01 0.527779E+00 + Van der Waals : 0.115520E-03 -0.400230E-04 0.263546E-03 + ---------------------------------------------------------------- + Total forces( 332) : 0.151353E-03 0.917141E-04 -0.101244E-02 + atom # 333 + Hellmann-Feynman : -0.924201E-01 0.637478E-01 0.132997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180112E-04 0.181104E-04 -0.143869E-03 + Hartree pot. SCF incomplete : 0.798164E-06 -0.508102E-06 0.144317E-05 + Pulay + GGA : 0.926511E-01 -0.634126E-01 -0.134217E+00 + Van der Waals : 0.140175E-03 -0.559515E-04 0.211676E-03 + ---------------------------------------------------------------- + Total forces( 333) : 0.354021E-03 0.296853E-03 -0.115068E-02 + atom # 334 + Hellmann-Feynman : 0.110295E+00 0.387489E-01 -0.142002E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705145E-04 0.119349E-03 0.643916E-02 + Hartree pot. SCF incomplete : -0.118913E-05 -0.435525E-06 -0.455551E-05 + Pulay + GGA : -0.110616E+00 -0.380773E-01 0.142808E+02 + Van der Waals : -0.282270E-03 -0.162690E-03 -0.884496E-01 + ---------------------------------------------------------------- + Total forces( 334) : -0.675607E-03 0.627825E-03 -0.141810E-02 + atom # 335 + Hellmann-Feynman : 0.100733E+00 0.117177E-01 0.242287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.893671E-04 0.628965E-05 0.205433E-02 + Hartree pot. SCF incomplete : 0.777481E-06 -0.289226E-06 -0.274820E-05 + Pulay + GGA : -0.101139E+00 -0.118119E-01 -0.248341E+00 + Van der Waals : -0.875687E-04 -0.372373E-04 0.283211E-02 + ---------------------------------------------------------------- + Total forces( 335) : -0.402816E-03 -0.125403E-03 -0.117018E-02 + atom # 336 + Hellmann-Feynman : 0.930403E-01 0.223090E-01 -0.211279E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.367030E-03 -0.129148E-02 -0.695672E-02 + Hartree pot. SCF incomplete : 0.202616E-07 -0.125211E-06 -0.126761E-05 + Pulay + GGA : -0.940628E-01 -0.213831E-01 0.217610E+01 + Van der Waals : -0.163443E-03 -0.146532E-03 -0.579474E-01 + ---------------------------------------------------------------- + Total forces( 336) : -0.155294E-02 -0.512303E-03 -0.158954E-02 + atom # 337 + Hellmann-Feynman : -0.828293E-01 -0.250236E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285304E-03 -0.264980E-03 0.523036E-02 + Hartree pot. SCF incomplete : -0.139430E-06 -0.849206E-08 -0.768246E-06 + Pulay + GGA : 0.789816E-01 0.248964E-01 -0.191826E+01 + Van der Waals : 0.481431E-04 -0.108924E-04 0.585737E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.351438E-02 -0.403110E-03 0.535065E-01 + atom # 338 + Hellmann-Feynman : -0.154995E+00 -0.237593E-01 0.144572E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711096E-03 -0.195583E-03 -0.118158E-02 + Hartree pot. SCF incomplete : 0.109659E-06 -0.281665E-06 -0.910846E-06 + Pulay + GGA : 0.148001E+00 0.232055E-01 -0.145186E+02 + Van der Waals : -0.105904E-03 0.325599E-04 0.885217E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.638869E-02 -0.717059E-03 0.259463E-01 + atom # 339 + Hellmann-Feynman : -0.326626E-02 -0.656345E-01 -0.173838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118098E-05 0.141327E-04 -0.278408E-04 + Hartree pot. SCF incomplete : -0.106325E-06 0.122679E-06 0.209180E-05 + Pulay + GGA : 0.332047E-02 0.655589E-01 0.173049E+00 + Van der Waals : 0.286527E-04 -0.235626E-04 0.196219E-03 + ---------------------------------------------------------------- + Total forces( 339) : 0.839377E-04 -0.849489E-04 -0.618396E-03 + atom # 340 + Hellmann-Feynman : -0.569452E-01 0.132863E-02 -0.208405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261553E-04 0.177648E-04 -0.147877E-02 + Hartree pot. SCF incomplete : 0.162071E-06 0.217208E-06 0.191636E-05 + Pulay + GGA : 0.551650E-01 -0.645013E-03 0.178517E+00 + Van der Waals : -0.671682E-05 -0.521032E-05 -0.337191E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.181287E-02 0.696391E-03 -0.347370E-01 + atom # 341 + Hellmann-Feynman : -0.537927E-01 -0.144330E-01 -0.661383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232343E-04 0.117403E-04 -0.153773E-03 + Hartree pot. SCF incomplete : 0.368901E-06 0.130920E-06 0.577438E-05 + Pulay + GGA : 0.517879E-01 0.138452E-01 0.632430E+00 + Van der Waals : -0.459058E-06 -0.930865E-05 -0.376921E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.202811E-02 -0.585247E-03 -0.294776E-01 + atom # 342 + Hellmann-Feynman : -0.488930E-02 -0.540850E-01 0.428187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537311E-05 0.725824E-05 0.113636E-03 + Hartree pot. SCF incomplete : 0.337519E-06 -0.146449E-06 -0.484071E-06 + Pulay + GGA : 0.504311E-02 0.540325E-01 -0.429621E+00 + Van der Waals : 0.612300E-04 -0.147669E-04 -0.371496E-03 + ---------------------------------------------------------------- + Total forces( 342) : 0.220755E-03 -0.601333E-04 -0.169325E-02 + atom # 343 + Hellmann-Feynman : 0.131553E-01 -0.626680E-02 0.445342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132756E-04 0.107240E-04 0.174338E-03 + Hartree pot. SCF incomplete : -0.244570E-06 -0.211976E-07 0.105821E-05 + Pulay + GGA : -0.129765E-01 0.636784E-02 -0.446131E+00 + Van der Waals : 0.166349E-04 -0.751369E-04 -0.138067E-03 + ---------------------------------------------------------------- + Total forces( 343) : 0.208464E-03 0.366062E-04 -0.751379E-03 + atom # 344 + Hellmann-Feynman : 0.159718E-01 -0.689920E-01 -0.486012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.847039E-05 0.129879E-04 -0.114216E-03 + Hartree pot. SCF incomplete : -0.147690E-06 0.157860E-06 0.973785E-06 + Pulay + GGA : -0.156847E-01 0.688727E-01 0.484711E+00 + Van der Waals : 0.319533E-04 0.231907E-04 0.405477E-03 + ---------------------------------------------------------------- + Total forces( 344) : 0.327351E-03 -0.829917E-04 -0.100866E-02 + atom # 345 + Hellmann-Feynman : 0.745593E-01 -0.114153E-01 0.770286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849945E-05 -0.155008E-04 0.251970E-03 + Hartree pot. SCF incomplete : -0.241268E-06 -0.287418E-06 -0.398255E-05 + Pulay + GGA : -0.746594E-01 0.115754E-01 -0.771458E+00 + Van der Waals : 0.115002E-04 -0.257833E-04 0.285632E-03 + ---------------------------------------------------------------- + Total forces( 345) : -0.974361E-04 0.118560E-03 -0.637630E-03 + atom # 346 + Hellmann-Feynman : -0.545408E-01 -0.185296E-01 -0.484808E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640106E-05 0.316984E-05 -0.224412E-03 + Hartree pot. SCF incomplete : 0.389171E-06 -0.721564E-06 -0.679153E-07 + Pulay + GGA : 0.547078E-01 0.188039E-01 0.483439E+00 + Van der Waals : 0.118391E-03 -0.827074E-04 0.242149E-03 + ---------------------------------------------------------------- + Total forces( 346) : 0.292090E-03 0.194037E-03 -0.135124E-02 + atom # 347 + Hellmann-Feynman : 0.115659E-01 -0.336970E-01 0.164757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165375E-04 0.606290E-05 -0.183497E-03 + Hartree pot. SCF incomplete : 0.135275E-05 -0.678985E-06 0.428224E-06 + Pulay + GGA : -0.116004E-01 0.339312E-01 -0.165207E+00 + Van der Waals : 0.624688E-04 -0.480797E-04 0.214773E-03 + ---------------------------------------------------------------- + Total forces( 347) : 0.128452E-04 0.191511E-03 -0.417994E-03 + atom # 348 + Hellmann-Feynman : 0.122107E+00 -0.575710E-01 -0.142181E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192750E-04 -0.152035E-02 0.912692E-02 + Hartree pot. SCF incomplete : -0.287873E-05 0.918363E-06 -0.375322E-05 + Pulay + GGA : -0.122362E+00 0.597174E-01 0.142957E+02 + Van der Waals : 0.668794E-03 -0.187548E-03 -0.877958E-01 + ---------------------------------------------------------------- + Total forces( 348) : 0.430189E-03 0.439438E-03 -0.103598E-02 + atom # 349 + Hellmann-Feynman : 0.206026E+00 0.569447E-02 0.274873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135952E-06 0.250893E-04 0.186187E-02 + Hartree pot. SCF incomplete : 0.163373E-05 -0.670217E-06 -0.337388E-05 + Pulay + GGA : -0.205832E+00 -0.518503E-02 -0.278870E+00 + Van der Waals : -0.271351E-03 -0.415106E-04 0.252249E-02 + ---------------------------------------------------------------- + Total forces( 349) : -0.759090E-04 0.492354E-03 0.383527E-03 + atom # 350 + Hellmann-Feynman : 0.256855E+00 -0.329299E-01 -0.197653E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435974E-03 -0.199782E-02 -0.848133E-02 + Hartree pot. SCF incomplete : -0.567524E-05 0.134071E-05 -0.427317E-05 + Pulay + GGA : -0.256641E+00 0.354517E-01 0.204414E+01 + Van der Waals : 0.252712E-03 -0.325345E-03 -0.571020E-01 + ---------------------------------------------------------------- + Total forces( 350) : 0.897292E-03 0.199927E-03 0.202212E-02 + atom # 351 + Hellmann-Feynman : 0.649146E-02 -0.362051E-02 0.182033E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138342E-03 -0.985712E-04 0.544454E-02 + Hartree pot. SCF incomplete : 0.131210E-06 -0.774206E-07 -0.582516E-06 + Pulay + GGA : -0.755875E-02 0.423531E-02 -0.182992E+01 + Van der Waals : 0.374910E-04 -0.209214E-04 0.586159E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.891326E-03 0.495225E-03 0.544741E-01 + atom # 352 + Hellmann-Feynman : -0.833164E-01 0.481720E-01 0.144558E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428209E-03 -0.287760E-03 -0.225999E-02 + Hartree pot. SCF incomplete : -0.187484E-06 0.107823E-06 -0.149135E-05 + Pulay + GGA : 0.793060E-01 -0.458549E-01 -0.145165E+02 + Van der Waals : -0.777534E-04 0.450640E-04 0.884672E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.366006E-02 0.207442E-02 0.254657E-01 + atom # 353 + Hellmann-Feynman : 0.960492E-03 -0.559416E-03 -0.133813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229335E-05 0.170131E-05 -0.330440E-05 + Hartree pot. SCF incomplete : -0.677534E-07 0.402432E-07 0.233652E-05 + Pulay + GGA : -0.983953E-03 0.576081E-03 0.133139E+00 + Van der Waals : 0.239594E-04 -0.145782E-04 0.923999E-04 + ---------------------------------------------------------------- + Total forces( 353) : -0.186322E-05 0.382766E-05 -0.583296E-03 + atom # 354 + Hellmann-Feynman : -0.453346E-01 -0.354850E-01 -0.240464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114622E-04 -0.156429E-04 -0.146538E-02 + Hartree pot. SCF incomplete : 0.288696E-06 -0.435540E-06 0.193173E-05 + Pulay + GGA : 0.429216E-01 0.342323E-01 0.210564E+00 + Van der Waals : 0.580859E-05 -0.738776E-05 -0.338735E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.239547E-02 -0.127608E-02 -0.347502E-01 + atom # 355 + Hellmann-Feynman : 0.298352E-01 -0.172967E-01 -0.658227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921974E-05 -0.484009E-05 -0.161213E-03 + Hartree pot. SCF incomplete : 0.200656E-06 -0.119584E-06 0.554926E-05 + Pulay + GGA : -0.293991E-01 0.170132E-01 0.628845E+00 + Van der Waals : -0.119250E-04 0.632554E-05 -0.374087E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.433556E-03 -0.282095E-03 -0.299120E-01 + atom # 356 + Hellmann-Feynman : 0.814862E-01 -0.469740E-01 0.424427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.673493E-05 -0.448253E-05 0.657495E-04 + Hartree pot. SCF incomplete : 0.209311E-06 -0.120485E-06 -0.214395E-06 + Pulay + GGA : -0.813703E-01 0.469190E-01 -0.426505E+00 + Van der Waals : -0.417501E-04 0.242500E-04 -0.391181E-03 + ---------------------------------------------------------------- + Total forces( 356) : 0.811634E-04 -0.353575E-04 -0.240411E-02 + atom # 357 + Hellmann-Feynman : -0.256372E-03 -0.422873E-01 0.461924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.961832E-05 -0.131468E-04 0.185007E-03 + Hartree pot. SCF incomplete : 0.736373E-07 0.623463E-07 0.134343E-05 + Pulay + GGA : 0.251062E-03 0.421801E-01 -0.463013E+00 + Van der Waals : 0.384100E-04 -0.126732E-04 -0.231912E-03 + ---------------------------------------------------------------- + Total forces( 357) : 0.427918E-04 -0.133033E-03 -0.113418E-02 + atom # 358 + Hellmann-Feynman : -0.789380E-02 0.447025E-02 -0.391122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155528E-04 -0.959960E-05 -0.108046E-03 + Hartree pot. SCF incomplete : 0.167269E-06 -0.105162E-06 0.131891E-05 + Pulay + GGA : 0.794556E-02 -0.449168E-02 0.389141E+00 + Van der Waals : 0.664731E-04 -0.389103E-04 0.332025E-03 + ---------------------------------------------------------------- + Total forces( 358) : 0.133952E-03 -0.700415E-04 -0.175602E-02 + atom # 359 + Hellmann-Feynman : -0.774073E-02 0.438862E-02 0.621784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406578E-05 -0.188800E-06 0.358561E-03 + Hartree pot. SCF incomplete : -0.399219E-06 0.227268E-06 -0.183879E-05 + Pulay + GGA : 0.760163E-02 -0.430763E-02 -0.624043E+00 + Van der Waals : 0.494360E-05 0.638095E-05 0.280995E-03 + ---------------------------------------------------------------- + Total forces( 359) : -0.130485E-03 0.874101E-04 -0.162079E-02 + atom # 360 + Hellmann-Feynman : -0.420955E-02 -0.278817E-01 -0.419006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114041E-04 0.856865E-05 -0.230178E-03 + Hartree pot. SCF incomplete : 0.472617E-06 -0.407746E-06 -0.573780E-06 + Pulay + GGA : 0.410347E-02 0.279095E-01 0.416631E+00 + Van der Waals : 0.273177E-04 -0.336091E-04 0.144810E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.668888E-04 0.232678E-05 -0.246174E-02 + atom # 361 + Hellmann-Feynman : 0.357733E-01 -0.206634E-01 0.119306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102127E-04 -0.655758E-05 -0.197708E-03 + Hartree pot. SCF incomplete : 0.451260E-06 -0.260295E-06 -0.400225E-06 + Pulay + GGA : -0.357678E-01 0.206728E-01 -0.121023E+00 + Van der Waals : -0.527396E-04 0.308875E-04 0.681278E-04 + ---------------------------------------------------------------- + Total forces( 361) : -0.366024E-04 0.334789E-04 -0.184648E-02 + atom # 362 + Hellmann-Feynman : 0.803706E-01 -0.466345E-01 -0.144530E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.391007E-03 -0.187167E-03 0.570844E-02 + Hartree pot. SCF incomplete : -0.107618E-05 0.639986E-06 -0.414426E-05 + Pulay + GGA : -0.808644E-01 0.469096E-01 0.145335E+02 + Van der Waals : -0.140645E-03 0.768606E-04 -0.885355E-01 + ---------------------------------------------------------------- + Total forces( 362) : -0.244472E-03 0.165354E-03 -0.228524E-02 + atom # 363 + Hellmann-Feynman : 0.584170E-01 -0.341045E-01 0.239500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514109E-04 0.212406E-04 0.203807E-02 + Hartree pot. SCF incomplete : -0.163998E-06 -0.154353E-06 -0.314694E-05 + Pulay + GGA : -0.584228E-01 0.341123E-01 -0.245837E+00 + Van der Waals : -0.117106E-03 0.622304E-04 0.272152E-02 + ---------------------------------------------------------------- + Total forces( 363) : -0.716580E-04 0.910522E-04 -0.158141E-02 + atom # 364 + Hellmann-Feynman : 0.388356E-01 -0.227072E-01 -0.184333E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112180E-02 -0.624558E-03 -0.743667E-02 + Hartree pot. SCF incomplete : 0.219495E-06 -0.127358E-06 -0.148637E-05 + Pulay + GGA : -0.399367E-01 0.233318E-01 0.190765E+01 + Van der Waals : -0.231762E-03 0.139949E-03 -0.582682E-01 + ---------------------------------------------------------------- + Total forces( 364) : -0.210920E-03 0.139871E-03 -0.138688E-02 + atom # 365 + Hellmann-Feynman : 0.975388E-05 0.766874E-02 0.182028E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105942E-07 0.141024E-03 0.544469E-02 + Hartree pot. SCF incomplete : -0.462209E-09 0.153468E-06 -0.584041E-06 + Pulay + GGA : -0.949602E-05 -0.890440E-02 -0.182987E+01 + Van der Waals : 0.404125E-04 -0.255502E-04 0.586181E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.406593E-04 -0.112003E-02 0.544734E-01 + atom # 366 + Hellmann-Feynman : 0.271217E-01 0.157263E-01 0.144389E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204238E-03 0.767809E-04 -0.296275E-02 + Hartree pot. SCF incomplete : -0.142630E-06 -0.835152E-07 -0.104773E-05 + Pulay + GGA : -0.268570E-01 -0.155767E-01 -0.145003E+02 + Van der Waals : -0.456173E-04 0.151287E-04 0.884406E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.423122E-03 0.241482E-03 0.241322E-01 + atom # 367 + Hellmann-Feynman : -0.931813E-05 0.108987E-02 -0.133724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.795117E-08 -0.185827E-05 -0.323485E-05 + Hartree pot. SCF incomplete : -0.108679E-08 -0.805474E-07 0.233850E-05 + Pulay + GGA : 0.940688E-05 -0.111460E-02 0.133053E+00 + Van der Waals : -0.656219E-07 0.267087E-04 0.907092E-04 + ---------------------------------------------------------------- + Total forces( 367) : 0.140913E-07 0.386053E-07 -0.580969E-03 + atom # 368 + Hellmann-Feynman : 0.620568E-05 0.488933E-04 -0.234295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391232E-08 0.969946E-07 -0.145072E-02 + Hartree pot. SCF incomplete : -0.271010E-09 0.739427E-09 0.206712E-05 + Pulay + GGA : -0.707003E-05 -0.900037E-04 0.207451E+00 + Van der Waals : 0.113158E-06 -0.586850E-07 -0.341055E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.755367E-06 -0.410713E-04 -0.317033E-01 + atom # 369 + Hellmann-Feynman : 0.552879E-01 0.319042E-01 -0.630841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229886E-05 -0.662102E-06 -0.168578E-03 + Hartree pot. SCF incomplete : -0.105966E-06 -0.644174E-07 0.564174E-05 + Pulay + GGA : -0.543674E-01 -0.314012E-01 0.605827E+00 + Van der Waals : 0.804404E-05 0.427153E-05 -0.315345E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.926073E-03 0.506612E-03 -0.254924E-01 + atom # 370 + Hellmann-Feynman : 0.169710E-05 0.940884E-01 0.424438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241910E-07 0.798149E-05 0.662729E-04 + Hartree pot. SCF incomplete : 0.101890E-08 0.237214E-06 -0.209021E-06 + Pulay + GGA : -0.255943E-05 -0.939368E-01 -0.426514E+00 + Van der Waals : -0.315568E-06 -0.576832E-04 -0.392370E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.120108E-05 0.102131E-03 -0.240160E-02 + atom # 371 + Hellmann-Feynman : 0.833861E-05 0.562847E-04 0.357615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.745612E-08 0.298247E-06 0.177511E-03 + Hartree pot. SCF incomplete : 0.203642E-09 0.330957E-08 0.162591E-05 + Pulay + GGA : -0.862617E-05 -0.490190E-04 -0.358923E+00 + Van der Waals : -0.143463E-06 -0.260346E-05 -0.155318E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.423364E-06 0.496371E-05 -0.128487E-02 + atom # 372 + Hellmann-Feynman : 0.156119E-01 0.905939E-02 -0.384923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.999511E-05 -0.590466E-05 -0.122284E-03 + Hartree pot. SCF incomplete : 0.807349E-07 0.421002E-07 0.169598E-05 + Pulay + GGA : -0.155902E-01 -0.903448E-02 0.382656E+00 + Van der Waals : 0.600146E-04 0.301966E-04 0.308386E-03 + ---------------------------------------------------------------- + Total forces( 372) : 0.718340E-04 0.492447E-04 -0.207964E-02 + atom # 373 + Hellmann-Feynman : 0.346297E-05 -0.894697E-02 0.621708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603820E-08 0.473220E-05 0.357531E-03 + Hartree pot. SCF incomplete : -0.241465E-08 -0.459757E-06 -0.184589E-05 + Pulay + GGA : -0.206372E-05 0.882020E-02 -0.623971E+00 + Van der Waals : 0.638061E-06 -0.462947E-05 0.291368E-03 + ---------------------------------------------------------------- + Total forces( 373) : 0.204094E-05 -0.127124E-03 -0.161594E-02 + atom # 374 + Hellmann-Feynman : -0.203920E-04 -0.202824E-04 -0.382708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378126E-07 -0.670538E-06 -0.214094E-03 + Hartree pot. SCF incomplete : -0.695590E-09 -0.362307E-08 -0.321757E-06 + Pulay + GGA : 0.202521E-04 0.386883E-04 0.380109E+00 + Van der Waals : 0.143862E-06 -0.970990E-06 0.210889E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.345813E-07 0.167607E-04 -0.260308E-02 + atom # 375 + Hellmann-Feynman : 0.231897E-01 0.133091E-01 0.126225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122841E-04 -0.788933E-05 -0.139378E-03 + Hartree pot. SCF incomplete : 0.229687E-06 0.135481E-06 0.512473E-06 + Pulay + GGA : -0.231872E-01 -0.132898E-01 -0.128267E+00 + Van der Waals : 0.137486E-06 -0.715746E-05 0.808270E-04 + ---------------------------------------------------------------- + Total forces( 375) : -0.946382E-05 0.439935E-05 -0.209986E-02 + atom # 376 + Hellmann-Feynman : -0.112189E-03 0.928377E-01 -0.144532E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.600512E-07 0.493813E-03 0.570960E-02 + Hartree pot. SCF incomplete : -0.494089E-08 -0.120162E-05 -0.415154E-05 + Pulay + GGA : 0.473193E-04 -0.933370E-01 0.145338E+02 + Van der Waals : 0.647656E-04 -0.256144E-03 -0.885185E-01 + ---------------------------------------------------------------- + Total forces( 376) : -0.489361E-07 -0.262869E-03 -0.228945E-02 + atom # 377 + Hellmann-Feynman : -0.258846E-05 -0.164367E-03 0.328005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140766E-06 0.265585E-05 0.207847E-02 + Hartree pot. SCF incomplete : 0.887155E-10 -0.558283E-08 -0.264619E-05 + Pulay + GGA : 0.310674E-05 0.174307E-03 -0.334526E+00 + Van der Waals : 0.159140E-05 0.825951E-05 0.271052E-02 + ---------------------------------------------------------------- + Total forces( 377) : 0.196900E-05 0.208491E-04 -0.173516E-02 + atom # 378 + Hellmann-Feynman : 0.100020E-01 0.550074E-02 -0.180014E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186314E-03 0.123893E-03 -0.649946E-02 + Hartree pot. SCF incomplete : 0.677699E-06 0.390587E-06 -0.100668E-05 + Pulay + GGA : -0.100416E-01 -0.557553E-02 0.186210E+01 + Van der Waals : -0.177420E-03 -0.410395E-04 -0.581600E-01 + ---------------------------------------------------------------- + Total forces( 378) : -0.301009E-04 0.845698E-05 -0.269911E-02 + atom # 379 + Hellmann-Feynman : -0.632227E-01 -0.589506E-01 0.190804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706352E-04 0.351238E-03 0.523001E-02 + Hartree pot. SCF incomplete : -0.771259E-07 -0.115209E-06 -0.766367E-06 + Pulay + GGA : 0.611891E-01 0.556791E-01 -0.191833E+01 + Van der Waals : 0.546869E-04 -0.207853E-04 0.585772E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.204959E-02 -0.294121E-02 0.535096E-01 + atom # 380 + Hellmann-Feynman : -0.201119E-04 -0.959755E-01 0.144559E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192304E-07 0.453335E-03 -0.225973E-02 + Hartree pot. SCF incomplete : -0.457863E-10 -0.217448E-06 -0.148906E-05 + Pulay + GGA : 0.202092E-04 0.913405E-01 -0.145167E+02 + Van der Waals : -0.359350E-04 -0.254056E-04 0.884655E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.358186E-04 -0.420731E-02 0.254713E-01 + atom # 381 + Hellmann-Feynman : -0.585725E-01 0.300165E-01 -0.173817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124675E-04 -0.472922E-05 -0.276887E-04 + Hartree pot. SCF incomplete : 0.499848E-07 -0.156912E-06 0.209357E-05 + Pulay + GGA : 0.585327E-01 -0.299310E-01 0.173032E+00 + Van der Waals : -0.704763E-05 0.375314E-04 0.193334E-03 + ---------------------------------------------------------------- + Total forces( 381) : -0.342915E-04 0.118170E-03 -0.616689E-03 + atom # 382 + Hellmann-Feynman : -0.533936E-01 -0.214872E-01 -0.240501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778640E-05 0.178894E-04 -0.146513E-02 + Hartree pot. SCF incomplete : -0.231815E-06 0.467243E-06 0.193225E-05 + Pulay + GGA : 0.511374E-01 0.199611E-01 0.210599E+00 + Van der Waals : -0.357345E-05 0.897847E-05 -0.338830E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.226787E-02 -0.149876E-02 -0.347529E-01 + atom # 383 + Hellmann-Feynman : -0.162786E-04 0.345327E-01 -0.658279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706422E-08 0.114707E-04 -0.160809E-03 + Hartree pot. SCF incomplete : 0.301218E-09 0.230539E-06 0.554888E-05 + Pulay + GGA : 0.155845E-04 -0.340537E-01 0.628892E+00 + Van der Waals : -0.194218E-06 -0.127733E-04 -0.374874E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.895032E-06 0.477987E-03 -0.299173E-01 + atom # 384 + Hellmann-Feynman : -0.493547E-01 0.228221E-01 0.428161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923006E-05 0.200700E-05 0.114753E-03 + Hartree pot. SCF incomplete : 0.353618E-07 0.365685E-06 -0.476717E-06 + Pulay + GGA : 0.493837E-01 -0.226419E-01 -0.429584E+00 + Van der Waals : 0.113793E-04 0.552818E-04 -0.381395E-03 + ---------------------------------------------------------------- + Total forces( 384) : 0.496401E-04 0.237846E-03 -0.169051E-02 + atom # 385 + Hellmann-Feynman : -0.367954E-01 0.209537E-01 0.461900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.666775E-05 0.155311E-04 0.185267E-03 + Hartree pot. SCF incomplete : 0.902449E-07 0.325392E-07 0.134109E-05 + Pulay + GGA : 0.366969E-01 -0.208960E-01 -0.462987E+00 + Van der Waals : 0.713427E-05 0.371828E-04 -0.234750E-03 + ---------------------------------------------------------------- + Total forces( 385) : -0.979924E-04 0.110425E-03 -0.113488E-02 + atom # 386 + Hellmann-Feynman : -0.194288E-04 -0.912632E-02 -0.391154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.975740E-08 0.187879E-04 -0.107244E-03 + Hartree pot. SCF incomplete : -0.120373E-08 0.191671E-06 0.132032E-05 + Pulay + GGA : 0.193627E-04 0.919408E-02 0.389175E+00 + Van der Waals : 0.460541E-07 0.730158E-04 0.327437E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.310363E-07 0.159760E-03 -0.175712E-02 + atom # 387 + Hellmann-Feynman : 0.274030E-01 0.702647E-01 0.770267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.191965E-04 0.933081E-06 0.251089E-03 + Hartree pot. SCF incomplete : -0.374188E-06 -0.688181E-07 -0.399530E-05 + Pulay + GGA : -0.273094E-01 -0.703675E-01 -0.771459E+00 + Van der Waals : -0.262628E-04 -0.204493E-04 0.296502E-03 + ---------------------------------------------------------------- + Total forces( 387) : 0.477291E-04 -0.122393E-03 -0.647544E-03 + atom # 388 + Hellmann-Feynman : -0.263301E-01 0.103772E-01 -0.418987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135266E-04 0.491217E-05 -0.230363E-03 + Hartree pot. SCF incomplete : -0.118401E-06 0.615390E-06 -0.561982E-06 + Pulay + GGA : 0.262933E-01 -0.104488E-01 0.416609E+00 + Van der Waals : -0.192988E-04 0.192852E-04 0.141917E-03 + ---------------------------------------------------------------- + Total forces( 388) : -0.426853E-04 -0.468059E-04 -0.246666E-02 + atom # 389 + Hellmann-Feynman : -0.663127E-05 0.413406E-01 0.119304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.347355E-07 0.112395E-04 -0.197409E-03 + Hartree pot. SCF incomplete : -0.640719E-09 0.529624E-06 -0.398407E-06 + Pulay + GGA : 0.630732E-05 -0.412845E-01 -0.121030E+00 + Van der Waals : 0.158561E-07 -0.899888E-04 0.754252E-04 + ---------------------------------------------------------------- + Total forces( 389) : -0.343474E-06 -0.220916E-04 -0.184779E-02 + atom # 390 + Hellmann-Feynman : 0.114332E-01 0.134578E+00 -0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135550E-02 0.858666E-03 0.915401E-02 + Hartree pot. SCF incomplete : -0.652165E-06 -0.296374E-05 -0.373494E-05 + Pulay + GGA : -0.972275E-02 -0.135901E+00 0.142961E+02 + Van der Waals : 0.227426E-03 0.653182E-03 -0.877342E-01 + ---------------------------------------------------------------- + Total forces( 390) : 0.581728E-03 0.185762E-03 -0.104119E-02 + atom # 391 + Hellmann-Feynman : -0.123762E-03 0.673655E-01 0.239506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397975E-04 0.351170E-04 0.203613E-02 + Hartree pot. SCF incomplete : -0.213999E-06 -0.659520E-07 -0.314069E-05 + Pulay + GGA : 0.122714E-03 -0.673394E-01 -0.245861E+00 + Van der Waals : 0.903649E-05 -0.144806E-03 0.272808E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.475717E-04 -0.836762E-04 -0.159353E-02 + atom # 392 + Hellmann-Feynman : 0.959623E-04 0.445010E-01 -0.184340E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.478069E-06 0.130420E-02 -0.743598E-02 + Hartree pot. SCF incomplete : 0.348881E-08 0.297166E-06 -0.143518E-05 + Pulay + GGA : -0.654830E-04 -0.458313E-01 0.190774E+01 + Van der Waals : -0.321536E-04 -0.202298E-03 -0.583125E-01 + ---------------------------------------------------------------- + Total forces( 392) : -0.119275E-05 -0.228162E-03 -0.140811E-02 + atom # 393 + Hellmann-Feynman : -0.441777E-01 -0.146510E+00 0.198015E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940041E-04 0.254219E-03 0.488010E-02 + Hartree pot. SCF incomplete : -0.224710E-06 -0.398651E-07 -0.159324E-05 + Pulay + GGA : 0.419629E-01 0.140280E+00 -0.198923E+01 + Van der Waals : 0.528633E-04 -0.179662E-04 0.585312E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.206807E-02 -0.599331E-02 0.543252E-01 + atom # 394 + Hellmann-Feynman : -0.980969E-01 -0.122218E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221683E-03 0.651884E-03 -0.118157E-02 + Hartree pot. SCF incomplete : -0.187343E-06 0.236529E-06 -0.911732E-06 + Pulay + GGA : 0.941227E-01 0.116430E+00 -0.145184E+02 + Van der Waals : -0.625235E-04 -0.402113E-04 0.885201E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.381525E-02 -0.517679E-02 0.259371E-01 + atom # 395 + Hellmann-Feynman : 0.571676E-01 -0.488461E-01 -0.770990E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259646E-04 0.343638E-05 -0.315086E-04 + Hartree pot. SCF incomplete : -0.429552E-07 -0.613636E-07 0.218177E-05 + Pulay + GGA : -0.570437E-01 0.488579E-01 0.766195E-01 + Van der Waals : -0.300583E-04 0.325416E-04 0.113944E-03 + ---------------------------------------------------------------- + Total forces( 395) : 0.678122E-04 0.477461E-04 -0.394895E-03 + atom # 396 + Hellmann-Feynman : -0.272431E-01 -0.499152E-01 -0.208391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223975E-05 -0.314313E-04 -0.147859E-02 + Hartree pot. SCF incomplete : 0.271272E-06 0.341001E-07 0.191586E-05 + Pulay + GGA : 0.269858E-01 0.479719E-01 0.178502E+00 + Van der Waals : -0.752073E-05 -0.239671E-05 -0.337248E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.262221E-03 -0.197707E-02 -0.347376E-01 + atom # 397 + Hellmann-Feynman : -0.393702E-01 -0.393714E-01 -0.661437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187356E-05 -0.247347E-04 -0.153215E-03 + Hartree pot. SCF incomplete : 0.299081E-06 0.252697E-06 0.577435E-05 + Pulay + GGA : 0.378843E-01 0.378870E-01 0.632480E+00 + Van der Waals : -0.811665E-05 0.504927E-05 -0.378619E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.149565E-02 -0.150386E-02 -0.294832E-01 + atom # 398 + Hellmann-Feynman : 0.918786E-01 -0.190822E-01 0.495967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.477453E-06 0.573585E-05 0.111542E-03 + Hartree pot. SCF incomplete : -0.391065E-06 -0.777695E-07 -0.478933E-06 + Pulay + GGA : -0.914532E-01 0.193672E-01 -0.496201E+00 + Van der Waals : -0.737804E-04 0.403695E-04 -0.397848E-03 + ---------------------------------------------------------------- + Total forces( 398) : 0.350806E-03 0.331023E-03 -0.520277E-03 + atom # 399 + Hellmann-Feynman : 0.119680E-02 0.146047E-01 0.445327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155924E-04 0.729030E-05 0.174540E-03 + Hartree pot. SCF incomplete : -0.141376E-06 -0.202282E-06 0.105260E-05 + Pulay + GGA : -0.101919E-02 -0.144953E-01 -0.446112E+00 + Van der Waals : -0.597476E-04 0.532492E-04 -0.140400E-03 + ---------------------------------------------------------------- + Total forces( 399) : 0.133315E-03 0.169685E-03 -0.750062E-03 + atom # 400 + Hellmann-Feynman : -0.518678E-01 0.484145E-01 -0.485939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154795E-04 0.184607E-05 -0.113324E-03 + Hartree pot. SCF incomplete : 0.622848E-07 -0.209464E-06 0.972353E-06 + Pulay + GGA : 0.519079E-01 -0.481002E-01 0.484646E+00 + Van der Waals : 0.313761E-04 0.188598E-04 0.401908E-03 + ---------------------------------------------------------------- + Total forces( 400) : 0.870501E-04 0.334885E-03 -0.100298E-02 + atom # 401 + Hellmann-Feynman : -0.657373E-01 0.730277E-01 0.795136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166040E-04 0.843540E-05 0.332485E-03 + Hartree pot. SCF incomplete : 0.113813E-05 0.218458E-05 0.408341E-06 + Pulay + GGA : 0.652423E-01 -0.736437E-01 -0.796839E+00 + Van der Waals : 0.102614E-03 0.687339E-04 0.507194E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.374630E-03 -0.536706E-03 -0.863409E-03 + atom # 402 + Hellmann-Feynman : -0.432444E-01 -0.378634E-01 -0.484864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687271E-05 0.373550E-05 -0.223839E-03 + Hartree pot. SCF incomplete : -0.430488E-06 0.696985E-06 -0.477272E-07 + Pulay + GGA : 0.435704E-01 0.378927E-01 0.483510E+00 + Van der Waals : -0.241511E-04 0.141051E-03 0.225703E-03 + ---------------------------------------------------------------- + Total forces( 402) : 0.308273E-03 0.174790E-03 -0.135159E-02 + atom # 403 + Hellmann-Feynman : -0.234505E-01 0.269934E-01 0.164752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166702E-05 -0.168937E-04 -0.181839E-03 + Hartree pot. SCF incomplete : 0.853690E-07 0.151245E-05 0.430444E-06 + Pulay + GGA : 0.236362E-01 -0.271206E-01 -0.165195E+00 + Van der Waals : -0.209356E-04 0.793260E-04 0.204835E-03 + ---------------------------------------------------------------- + Total forces( 403) : 0.163132E-03 -0.632353E-04 -0.419465E-03 + atom # 404 + Hellmann-Feynman : 0.235546E+00 0.383046E+00 -0.145542E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466042E-03 0.214855E-02 0.468937E-02 + Hartree pot. SCF incomplete : 0.223194E-05 0.598148E-06 0.203723E-05 + Pulay + GGA : -0.241571E+00 -0.392615E+00 0.146297E+02 + Van der Waals : 0.467889E-02 0.575046E-02 -0.828681E-01 + ---------------------------------------------------------------- + Total forces( 404) : -0.180971E-02 -0.166953E-02 -0.263282E-02 + atom # 405 + Hellmann-Feynman : 0.108023E+00 0.175553E+00 0.274903E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182699E-04 -0.137742E-04 0.185916E-02 + Hartree pot. SCF incomplete : 0.226007E-06 0.175658E-05 -0.337919E-05 + Pulay + GGA : -0.107480E+00 -0.175604E+00 -0.278943E+00 + Van der Waals : -0.184213E-03 -0.228811E-03 0.253867E-02 + ---------------------------------------------------------------- + Total forces( 405) : 0.377016E-03 -0.292087E-03 0.354825E-03 + atom # 406 + Hellmann-Feynman : 0.100233E+00 0.238575E+00 -0.197663E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154727E-02 0.140264E-02 -0.852004E-02 + Hartree pot. SCF incomplete : -0.167319E-05 -0.560370E-05 -0.433610E-05 + Pulay + GGA : -0.978703E-01 -0.239685E+00 0.204430E+01 + Van der Waals : -0.201625E-03 0.415340E-03 -0.571183E-01 + ---------------------------------------------------------------- + Total forces( 406) : 0.611737E-03 0.702224E-03 0.202600E-02 + atom # 407 + Hellmann-Feynman : -0.149153E+00 0.351954E-01 0.198006E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283659E-03 -0.741440E-04 0.488026E-02 + Hartree pot. SCF incomplete : -0.148311E-06 -0.176208E-06 -0.159614E-05 + Pulay + GGA : 0.142652E+00 -0.340040E-01 -0.198914E+01 + Van der Waals : 0.500265E-04 -0.144518E-04 0.585284E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.616742E-02 0.110266E-02 0.543221E-01 + atom # 408 + Hellmann-Feynman : -0.108842E+00 -0.627505E-01 0.144091E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599859E-03 0.305367E-03 -0.966997E-03 + Hartree pot. SCF incomplete : -0.182421E-06 -0.104932E-06 -0.137955E-05 + Pulay + GGA : 0.103406E+00 0.596061E-01 -0.144694E+02 + Van der Waals : -0.980995E-04 -0.108388E-04 0.885414E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.493423E-02 -0.285004E-02 0.273121E-01 + atom # 409 + Hellmann-Feynman : -0.137118E-01 0.738935E-01 -0.770588E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108502E-04 -0.231533E-04 -0.317001E-04 + Hartree pot. SCF incomplete : -0.734103E-07 -0.675203E-08 0.218248E-05 + Pulay + GGA : 0.137844E-01 -0.737922E-01 0.765795E-01 + Van der Waals : 0.123588E-04 -0.404653E-04 0.115408E-03 + ---------------------------------------------------------------- + Total forces( 409) : 0.740624E-04 0.377011E-04 -0.393416E-03 + atom # 410 + Hellmann-Feynman : -0.120704E+00 -0.697358E-01 -0.211724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112106E-05 -0.582702E-06 -0.149791E-02 + Hartree pot. SCF incomplete : 0.139619E-06 0.800091E-07 0.209496E-05 + Pulay + GGA : 0.116998E+00 0.675531E-01 0.180299E+00 + Van der Waals : -0.822638E-05 -0.516338E-05 -0.336152E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.371604E-02 -0.218834E-02 -0.362821E-01 + atom # 411 + Hellmann-Feynman : -0.319151E-02 -0.190011E-02 -0.660995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160849E-04 -0.866063E-05 -0.149329E-03 + Hartree pot. SCF incomplete : 0.167366E-06 0.953859E-07 0.605741E-05 + Pulay + GGA : 0.216112E-02 0.127922E-02 0.629019E+00 + Van der Waals : -0.360264E-04 -0.209956E-04 -0.397179E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.108234E-02 -0.650448E-03 -0.325160E-01 + atom # 412 + Hellmann-Feynman : 0.293865E-01 0.891675E-01 0.495999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.411988E-05 -0.286418E-05 0.111085E-03 + Hartree pot. SCF incomplete : -0.258707E-06 -0.300336E-06 -0.484128E-06 + Pulay + GGA : -0.289329E-01 -0.889425E-01 -0.496243E+00 + Van der Waals : -0.466032E-05 -0.734664E-04 -0.389499E-03 + ---------------------------------------------------------------- + Total forces( 412) : 0.452874E-03 0.148366E-03 -0.523027E-03 + atom # 413 + Hellmann-Feynman : 0.380931E-02 0.217821E-02 0.449045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.327694E-05 0.237297E-05 0.204654E-03 + Hartree pot. SCF incomplete : -0.119210E-06 -0.695614E-07 0.711016E-06 + Pulay + GGA : -0.370148E-02 -0.211439E-02 -0.449623E+00 + Van der Waals : 0.242622E-04 0.161528E-04 -0.254540E-03 + ---------------------------------------------------------------- + Total forces( 413) : 0.135245E-03 0.822824E-04 -0.627045E-03 + atom # 414 + Hellmann-Feynman : 0.402457E-01 0.232875E-01 -0.503763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.911150E-05 0.566234E-05 -0.129084E-03 + Hartree pot. SCF incomplete : -0.508876E-06 -0.294048E-06 0.135423E-05 + Pulay + GGA : -0.400607E-01 -0.231797E-01 0.502833E+00 + Van der Waals : 0.120425E-04 0.108566E-04 0.467814E-03 + ---------------------------------------------------------------- + Total forces( 414) : 0.205648E-03 0.123959E-03 -0.590367E-03 + atom # 415 + Hellmann-Feynman : 0.303679E-01 -0.935686E-01 0.795199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148476E-04 0.109443E-04 0.331187E-03 + Hartree pot. SCF incomplete : 0.246810E-05 -0.986500E-07 0.408949E-06 + Pulay + GGA : -0.311578E-01 0.934259E-01 -0.796883E+00 + Van der Waals : 0.112129E-03 0.928943E-04 0.505877E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.660457E-03 -0.390059E-04 -0.845974E-03 + atom # 416 + Hellmann-Feynman : -0.169117E-01 -0.974092E-02 -0.491111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114229E-04 0.638283E-05 -0.241142E-03 + Hartree pot. SCF incomplete : -0.247292E-06 -0.154747E-06 0.275385E-07 + Pulay + GGA : 0.176554E-01 0.101618E-01 0.490536E+00 + Van der Waals : 0.247046E-04 0.317947E-04 0.275300E-03 + ---------------------------------------------------------------- + Total forces( 416) : 0.779593E-03 0.458871E-03 -0.540758E-03 + atom # 417 + Hellmann-Feynman : 0.596873E-01 0.344968E-01 0.792150E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168073E-04 0.100255E-04 -0.172547E-03 + Hartree pot. SCF incomplete : 0.644767E-06 0.364831E-06 0.119619E-05 + Pulay + GGA : -0.590719E-01 -0.341605E-01 -0.786450E-01 + Van der Waals : -0.263254E-04 0.132900E-04 0.279781E-03 + ---------------------------------------------------------------- + Total forces( 417) : 0.606565E-03 0.360014E-03 0.678452E-03 + atom # 418 + Hellmann-Feynman : 0.449495E+00 0.123476E-01 -0.145536E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156396E-02 -0.140551E-02 0.470569E-02 + Hartree pot. SCF incomplete : 0.165162E-05 0.165093E-05 0.208373E-05 + Pulay + GGA : -0.460684E+00 -0.127181E-01 0.146292E+02 + Van der Waals : 0.726851E-02 0.103593E-02 -0.829611E-01 + ---------------------------------------------------------------- + Total forces( 418) : -0.235452E-02 -0.738405E-03 -0.265146E-02 + atom # 419 + Hellmann-Feynman : 0.917089E-01 0.528465E-01 0.348776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808701E-04 0.470542E-04 0.203170E-02 + Hartree pot. SCF incomplete : 0.299479E-05 0.173204E-05 0.136716E-05 + Pulay + GGA : -0.941477E-01 -0.542466E-01 -0.356184E+00 + Van der Waals : -0.265972E-03 -0.135537E-03 0.239189E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.262085E-02 -0.148686E-02 -0.298264E-02 + atom # 420 + Hellmann-Feynman : 0.787375E+00 0.454300E+00 -0.120817E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.892941E-04 0.724170E-04 -0.482099E-02 + Hartree pot. SCF incomplete : 0.241261E-07 -0.708584E-08 0.718599E-05 + Pulay + GGA : -0.792816E+00 -0.457459E+00 0.125962E+01 + Van der Waals : 0.952700E-03 0.585322E-03 -0.541089E-01 + ---------------------------------------------------------------- + Total forces( 420) : -0.439961E-02 -0.250196E-02 -0.747269E-02 + atom # 421 + Hellmann-Feynman : -0.146276E+00 0.845592E-01 0.195769E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.324491E-03 -0.206084E-03 0.485805E-02 + Hartree pot. SCF incomplete : 0.294904E-07 -0.159235E-07 -0.734075E-06 + Pulay + GGA : 0.139946E+00 -0.809070E-01 -0.196890E+01 + Van der Waals : 0.503081E-04 -0.291356E-04 0.584906E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.595490E-02 0.341697E-02 0.521355E-01 + atom # 422 + Hellmann-Feynman : -0.885036E-01 0.511464E-01 0.146311E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467328E-03 -0.310675E-03 0.609656E-03 + Hartree pot. SCF incomplete : -0.135002E-06 0.765924E-07 -0.916031E-06 + Pulay + GGA : 0.846436E-01 -0.489198E-01 -0.146881E+02 + Van der Waals : -0.707650E-04 0.410289E-04 0.885907E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.346360E-02 0.195696E-02 0.321915E-01 + atom # 423 + Hellmann-Feynman : 0.873601E-02 -0.499766E-02 -0.556415E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259640E-04 0.154907E-04 -0.383488E-04 + Hartree pot. SCF incomplete : -0.177463E-06 0.104063E-06 0.218827E-05 + Pulay + GGA : -0.868123E-02 0.496809E-02 0.551797E-01 + Van der Waals : 0.439203E-04 -0.259099E-04 0.117047E-03 + ---------------------------------------------------------------- + Total forces( 423) : 0.725577E-04 -0.398796E-04 -0.380944E-03 + atom # 424 + Hellmann-Feynman : -0.740020E-01 0.289886E-01 -0.186320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193732E-04 -0.592481E-05 -0.149525E-02 + Hartree pot. SCF incomplete : 0.525157E-06 0.224602E-06 0.190483E-05 + Pulay + GGA : 0.705935E-01 -0.284267E-01 0.154866E+00 + Van der Waals : -0.350002E-05 -0.307578E-05 -0.335781E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.343088E-02 0.553130E-03 -0.363055E-01 + atom # 425 + Hellmann-Feynman : -0.788586E-01 0.454225E-01 -0.720191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.653055E-06 0.208031E-06 -0.158410E-03 + Hartree pot. SCF incomplete : 0.185780E-06 -0.109908E-06 0.527041E-05 + Pulay + GGA : 0.758571E-01 -0.437207E-01 0.686381E+00 + Van der Waals : -0.161005E-04 0.884162E-05 -0.397125E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.301678E-02 0.171071E-02 -0.343601E-01 + atom # 426 + Hellmann-Feynman : 0.823102E-01 -0.475653E-01 0.515005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.852882E-05 0.491453E-05 0.123022E-03 + Hartree pot. SCF incomplete : 0.287646E-06 -0.165645E-06 -0.541667E-06 + Pulay + GGA : -0.819475E-01 0.473594E-01 -0.515155E+00 + Van der Waals : -0.160866E-04 0.131255E-04 -0.429621E-03 + ---------------------------------------------------------------- + Total forces( 426) : 0.338337E-03 -0.187960E-03 -0.456362E-03 + atom # 427 + Hellmann-Feynman : -0.306755E-01 0.170398E-01 0.491976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369045E-05 0.791589E-05 0.206559E-03 + Hartree pot. SCF incomplete : -0.213231E-06 -0.464239E-07 0.821021E-06 + Pulay + GGA : 0.307438E-01 -0.170727E-01 -0.492480E+00 + Van der Waals : 0.553813E-04 -0.145307E-04 -0.181432E-03 + ---------------------------------------------------------------- + Total forces( 427) : 0.127091E-03 -0.395351E-04 -0.477650E-03 + atom # 428 + Hellmann-Feynman : -0.362440E-01 0.208267E-01 -0.525146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.999600E-05 0.590240E-05 -0.135778E-03 + Hartree pot. SCF incomplete : -0.168947E-06 0.950500E-07 0.130215E-05 + Pulay + GGA : 0.363842E-01 -0.209066E-01 0.524207E+00 + Van der Waals : 0.478457E-04 -0.238538E-04 0.484231E-03 + ---------------------------------------------------------------- + Total forces( 428) : 0.177886E-03 -0.977276E-04 -0.589110E-03 + atom # 429 + Hellmann-Feynman : -0.401957E-01 0.230937E-01 0.814872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258536E-05 0.143343E-05 0.256409E-03 + Hartree pot. SCF incomplete : 0.195328E-05 -0.113167E-05 0.140954E-05 + Pulay + GGA : 0.392659E-01 -0.225510E-01 -0.815399E+00 + Van der Waals : 0.178190E-03 -0.994850E-04 0.448277E-03 + ---------------------------------------------------------------- + Total forces( 429) : -0.752209E-03 0.443528E-03 0.178597E-03 + atom # 430 + Hellmann-Feynman : 0.608372E-01 -0.129601E-01 -0.501750E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168553E-04 -0.170850E-04 -0.237485E-03 + Hartree pot. SCF incomplete : 0.614819E-06 -0.404456E-06 -0.820529E-06 + Pulay + GGA : -0.604126E-01 0.130585E-01 0.501940E+00 + Van der Waals : -0.996040E-05 0.152538E-04 0.322632E-03 + ---------------------------------------------------------------- + Total forces( 430) : 0.432113E-03 0.961805E-04 0.274568E-03 + atom # 431 + Hellmann-Feynman : -0.387418E-01 0.223612E-01 0.134126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254737E-04 -0.151906E-04 -0.158417E-03 + Hartree pot. SCF incomplete : 0.102399E-05 -0.598560E-06 0.329589E-06 + Pulay + GGA : 0.387348E-01 -0.223508E-01 -0.132413E+00 + Van der Waals : 0.652432E-04 -0.372826E-04 0.143635E-03 + ---------------------------------------------------------------- + Total forces( 431) : 0.847314E-04 -0.426729E-04 0.169896E-02 + atom # 432 + Hellmann-Feynman : 0.100779E+01 -0.581463E+00 -0.136421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542526E-02 -0.309147E-02 0.587517E-02 + Hartree pot. SCF incomplete : 0.143279E-05 -0.808138E-06 -0.110221E-05 + Pulay + GGA : -0.101860E+01 0.587699E+00 0.137193E+02 + Van der Waals : 0.978541E-02 -0.565440E-02 -0.794201E-01 + ---------------------------------------------------------------- + Total forces( 432) : 0.440691E-02 -0.251107E-02 0.357161E-02 + atom # 433 + Hellmann-Feynman : -0.264649E+00 -0.812794E-01 0.241360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112030E-03 -0.171294E-03 0.202676E-02 + Hartree pot. SCF incomplete : 0.108275E-05 0.359446E-06 -0.118519E-05 + Pulay + GGA : 0.261740E+00 0.809509E-01 -0.248792E+00 + Van der Waals : 0.381604E-03 0.703595E-04 0.281120E-02 + ---------------------------------------------------------------- + Total forces( 433) : -0.263849E-02 -0.429079E-03 -0.259527E-02 + atom # 434 + Hellmann-Feynman : 0.821425E-01 -0.475707E-01 -0.249046E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136973E-02 -0.780803E-03 -0.127757E-01 + Hartree pot. SCF incomplete : 0.252470E-05 -0.148035E-05 0.214070E-04 + Pulay + GGA : -0.881011E-01 0.510116E-01 0.253705E+01 + Van der Waals : 0.311988E-02 -0.179494E-02 -0.426952E-01 + ---------------------------------------------------------------- + Total forces( 434) : -0.146655E-02 0.863674E-03 -0.885414E-02 + atom # 435 + Hellmann-Feynman : -0.196387E-01 0.844502E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356058E-03 -0.142841E-03 0.523007E-02 + Hartree pot. SCF incomplete : -0.612816E-07 0.124710E-06 -0.766590E-06 + Pulay + GGA : 0.178233E-01 -0.810565E-01 -0.191826E+01 + Van der Waals : 0.332523E-04 -0.362879E-04 0.585737E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.142622E-02 0.321475E-02 0.535046E-01 + atom # 436 + Hellmann-Feynman : -0.569142E-01 0.146180E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489416E-03 -0.578818E-03 -0.118161E-02 + Hartree pot. SCF incomplete : 0.297162E-06 0.441589E-07 -0.913529E-06 + Pulay + GGA : 0.538938E-01 -0.139845E+00 -0.145184E+02 + Van der Waals : -0.810386E-04 0.756528E-04 0.885220E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.261178E-02 0.583163E-02 0.259400E-01 + atom # 437 + Hellmann-Feynman : 0.552261E-01 0.356222E-01 -0.173908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112355E-04 -0.726113E-05 -0.278623E-04 + Hartree pot. SCF incomplete : -0.159599E-06 0.305775E-07 0.209171E-05 + Pulay + GGA : -0.551322E-01 -0.356270E-01 0.173119E+00 + Van der Waals : 0.342773E-04 -0.135104E-04 0.195654E-03 + ---------------------------------------------------------------- + Total forces( 437) : 0.116797E-03 -0.255261E-04 -0.618592E-03 + atom # 438 + Hellmann-Feynman : -0.121502E-01 0.695476E-02 -0.161468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280795E-04 0.161878E-04 -0.148162E-02 + Hartree pot. SCF incomplete : 0.363874E-06 -0.211186E-06 0.135861E-05 + Pulay + GGA : 0.116223E-01 -0.669433E-02 0.134335E+00 + Van der Waals : -0.426582E-05 0.228164E-05 -0.336804E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.559902E-03 0.278681E-03 -0.319818E-01 + atom # 439 + Hellmann-Feynman : -0.144417E-01 0.537425E-01 -0.661384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213677E-04 0.150476E-04 -0.153824E-03 + Hartree pot. SCF incomplete : 0.697364E-07 -0.389395E-06 0.577411E-05 + Pulay + GGA : 0.139226E-01 -0.517565E-01 0.632429E+00 + Van der Waals : 0.730792E-05 0.449750E-05 -0.377671E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.533010E-03 0.200515E-02 -0.294807E-01 + atom # 440 + Hellmann-Feynman : 0.443577E-01 0.313181E-01 0.428172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395261E-05 -0.912346E-05 0.113720E-03 + Hartree pot. SCF incomplete : 0.294741E-06 -0.220591E-06 -0.485015E-06 + Pulay + GGA : -0.442269E-01 -0.314050E-01 -0.429602E+00 + Van der Waals : 0.454694E-04 -0.462621E-04 -0.370382E-03 + ---------------------------------------------------------------- + Total forces( 440) : 0.172549E-03 -0.142541E-03 -0.168667E-02 + atom # 441 + Hellmann-Feynman : 0.308803E-01 -0.178779E-01 0.506239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123078E-04 -0.722087E-05 0.196479E-03 + Hartree pot. SCF incomplete : -0.137749E-06 0.794504E-07 0.831372E-06 + Pulay + GGA : -0.308213E-01 0.178478E-01 -0.507073E+00 + Van der Waals : 0.638392E-04 -0.372467E-04 -0.238316E-03 + ---------------------------------------------------------------- + Total forces( 441) : 0.135081E-03 -0.744846E-04 -0.874919E-03 + atom # 442 + Hellmann-Feynman : 0.677597E-01 0.205858E-01 -0.485873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705591E-05 -0.145795E-04 -0.114302E-03 + Hartree pot. SCF incomplete : -0.208565E-06 0.438176E-07 0.973965E-06 + Pulay + GGA : -0.675111E-01 -0.207646E-01 0.484571E+00 + Van der Waals : -0.728819E-06 -0.383634E-04 0.408608E-03 + ---------------------------------------------------------------- + Total forces( 442) : 0.240684E-03 -0.231684E-03 -0.100723E-02 + atom # 443 + Hellmann-Feynman : 0.471899E-01 -0.588751E-01 0.770290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102789E-04 0.163848E-04 0.252523E-03 + Hartree pot. SCF incomplete : 0.126105E-06 0.355198E-06 -0.399185E-05 + Pulay + GGA : -0.473648E-01 0.588905E-01 -0.771462E+00 + Van der Waals : 0.230737E-04 0.848580E-05 0.284576E-03 + ---------------------------------------------------------------- + Total forces( 443) : -0.141464E-03 0.405967E-04 -0.639201E-03 + atom # 444 + Hellmann-Feynman : -0.111528E-01 0.637168E-02 -0.501225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144319E-04 0.715782E-05 -0.221997E-03 + Hartree pot. SCF incomplete : 0.963851E-06 -0.553859E-06 -0.407362E-06 + Pulay + GGA : 0.111547E-01 -0.635683E-02 0.499754E+00 + Van der Waals : 0.114972E-03 -0.689254E-04 0.289315E-03 + ---------------------------------------------------------------- + Total forces( 444) : 0.103464E-03 -0.474705E-04 -0.140406E-02 + atom # 445 + Hellmann-Feynman : 0.350149E-01 0.678111E-02 0.164783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150790E-04 0.991348E-05 -0.182671E-03 + Hartree pot. SCF incomplete : 0.127044E-05 -0.821893E-06 0.424498E-06 + Pulay + GGA : -0.352211E-01 -0.684365E-02 -0.165236E+00 + Van der Waals : 0.686362E-04 -0.338759E-04 0.217017E-03 + ---------------------------------------------------------------- + Total forces( 445) : -0.151408E-03 -0.873247E-04 -0.417607E-03 + atom # 446 + Hellmann-Feynman : 0.110733E+00 -0.773177E-01 -0.142179E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136074E-02 0.805650E-03 0.912439E-02 + Hartree pot. SCF incomplete : -0.223043E-05 0.204521E-05 -0.374947E-05 + Pulay + GGA : -0.112735E+00 0.764455E-01 0.142955E+02 + Van der Waals : 0.495609E-03 -0.489858E-03 -0.877921E-01 + ---------------------------------------------------------------- + Total forces( 446) : -0.147524E-03 -0.554328E-03 -0.103208E-02 + atom # 447 + Hellmann-Feynman : 0.159814E+00 -0.923966E-01 0.221844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229495E-03 0.133391E-03 0.175546E-02 + Hartree pot. SCF incomplete : 0.833598E-06 -0.496620E-06 -0.404286E-05 + Pulay + GGA : -0.159575E+00 0.922622E-01 -0.225140E+00 + Van der Waals : -0.956093E-04 0.553428E-04 0.265022E-02 + ---------------------------------------------------------------- + Total forces( 447) : -0.852495E-04 0.538592E-04 0.110589E-02 + atom # 448 + Hellmann-Feynman : 0.156824E+00 -0.206041E+00 -0.197687E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196120E-02 0.636986E-03 -0.848528E-02 + Hartree pot. SCF incomplete : -0.404980E-05 0.421791E-05 -0.428071E-05 + Pulay + GGA : -0.158902E+00 0.204606E+00 0.204448E+01 + Van der Waals : 0.406065E-03 -0.585155E-04 -0.571098E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.284414E-03 -0.852592E-03 0.200596E-02 + atom # 449 + Hellmann-Feynman : 0.555449E-01 0.322350E-01 0.201183E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130335E-03 0.565177E-04 0.539484E-02 + Hartree pot. SCF incomplete : 0.246447E-06 0.141494E-06 -0.242405E-06 + Pulay + GGA : -0.534508E-01 -0.310295E-01 -0.201724E+01 + Van der Waals : 0.229057E-04 -0.320914E-04 0.586202E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.224755E-02 0.123011E-02 0.586075E-01 + atom # 450 + Hellmann-Feynman : -0.850706E-01 0.137469E+00 0.142257E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200764E-03 -0.327478E-03 -0.268444E-02 + Hartree pot. SCF incomplete : 0.241679E-07 0.257770E-06 -0.780303E-06 + Pulay + GGA : 0.817278E-01 -0.133177E+00 -0.142967E+02 + Van der Waals : -0.490438E-04 0.515861E-04 0.884590E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.319109E-02 0.401586E-02 0.147078E-01 + atom # 451 + Hellmann-Feynman : 0.528888E-01 0.305459E-01 -0.162768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348145E-05 0.295376E-05 -0.137036E-04 + Hartree pot. SCF incomplete : -0.210727E-06 -0.124680E-06 0.209099E-05 + Pulay + GGA : -0.526936E-01 -0.304310E-01 0.162023E+00 + Van der Waals : -0.447958E-05 -0.351778E-05 0.160395E-03 + ---------------------------------------------------------------- + Total forces( 451) : 0.194009E-03 0.114236E-03 -0.596379E-03 + atom # 452 + Hellmann-Feynman : 0.801010E-02 0.570639E-01 -0.240380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192364E-04 -0.207288E-05 -0.146521E-02 + Hartree pot. SCF incomplete : 0.519942E-06 -0.331398E-07 0.193348E-05 + Pulay + GGA : -0.817012E-02 -0.544095E-01 0.210482E+00 + Van der Waals : 0.950823E-05 -0.155730E-05 -0.338774E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.130763E-03 0.265076E-02 -0.347485E-01 + atom # 453 + Hellmann-Feynman : 0.261445E-01 0.157283E-01 -0.653453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156798E-05 0.493170E-05 -0.153933E-03 + Hartree pot. SCF incomplete : 0.845729E-07 0.233373E-06 0.577618E-05 + Pulay + GGA : -0.254107E-01 -0.152729E-01 0.627425E+00 + Van der Waals : 0.232448E-04 0.138922E-04 -0.375613E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.758693E-03 0.474449E-03 -0.265522E-01 + atom # 454 + Hellmann-Feynman : 0.553853E-01 0.320351E-01 0.409688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147278E-04 0.836936E-05 0.598713E-04 + Hartree pot. SCF incomplete : 0.163265E-06 0.929614E-07 0.105314E-06 + Pulay + GGA : -0.553277E-01 -0.319850E-01 -0.411693E+00 + Van der Waals : -0.485718E-06 -0.834840E-05 -0.360830E-03 + ---------------------------------------------------------------- + Total forces( 454) : 0.720113E-04 0.501931E-04 -0.230551E-02 + atom # 455 + Hellmann-Feynman : 0.364708E-01 0.214465E-01 0.461859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161236E-04 -0.146530E-05 0.185074E-03 + Hartree pot. SCF incomplete : -0.192925E-07 -0.939850E-07 0.134097E-05 + Pulay + GGA : -0.363764E-01 -0.213796E-01 -0.462948E+00 + Van der Waals : 0.295956E-04 -0.292363E-04 -0.232606E-03 + ---------------------------------------------------------------- + Total forces( 455) : 0.140022E-03 0.361174E-04 -0.113510E-02 + atom # 456 + Hellmann-Feynman : 0.589397E-01 -0.376982E-01 -0.414815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251138E-05 -0.206073E-05 -0.117264E-03 + Hartree pot. SCF incomplete : -0.107557E-06 0.258475E-06 0.173302E-05 + Pulay + GGA : -0.587388E-01 0.376331E-01 0.413078E+00 + Van der Waals : 0.120191E-04 0.210539E-04 0.366516E-03 + ---------------------------------------------------------------- + Total forces( 456) : 0.215395E-03 -0.458165E-04 -0.148594E-02 + atom # 457 + Hellmann-Feynman : -0.283914E-02 -0.166490E-02 0.578794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181782E-04 0.103095E-04 0.363577E-03 + Hartree pot. SCF incomplete : 0.334785E-06 0.198098E-06 -0.213697E-05 + Pulay + GGA : 0.282770E-02 0.168387E-02 -0.580941E+00 + Van der Waals : 0.261970E-04 0.119840E-04 0.254636E-03 + ---------------------------------------------------------------- + Total forces( 457) : 0.332669E-04 0.414554E-04 -0.153155E-02 + atom # 458 + Hellmann-Feynman : 0.220311E-01 0.176458E-01 -0.419027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.219070E-05 -0.157117E-04 -0.230243E-03 + Hartree pot. SCF incomplete : 0.591236E-06 -0.201130E-06 -0.567740E-06 + Pulay + GGA : -0.220963E-01 -0.175493E-01 0.416647E+00 + Van der Waals : 0.418504E-04 -0.728270E-05 0.146982E-03 + ---------------------------------------------------------------- + Total forces( 458) : -0.249708E-04 0.733514E-04 -0.246389E-02 + atom # 459 + Hellmann-Feynman : 0.296773E-01 -0.159647E-01 0.201802E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160716E-04 0.113436E-04 -0.160310E-03 + Hartree pot. SCF incomplete : 0.803366E-06 0.559452E-06 -0.470908E-06 + Pulay + GGA : -0.296687E-01 0.158940E-01 -0.203216E+00 + Van der Waals : -0.779098E-05 0.302909E-04 -0.386004E-04 + ---------------------------------------------------------------- + Total forces( 459) : 0.177714E-04 -0.285144E-04 -0.161321E-02 + atom # 460 + Hellmann-Feynman : 0.109462E+00 0.632096E-01 -0.142646E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199101E-03 0.156262E-03 0.619126E-02 + Hartree pot. SCF incomplete : -0.304371E-06 -0.165999E-06 -0.474889E-05 + Pulay + GGA : -0.110180E+00 -0.635878E-01 0.143453E+02 + Van der Waals : 0.106111E-03 0.502574E-05 -0.885771E-01 + ---------------------------------------------------------------- + Total forces( 460) : -0.413298E-03 -0.217153E-03 -0.174821E-02 + atom # 461 + Hellmann-Feynman : 0.585267E-01 -0.337683E-01 0.239505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113058E-04 -0.515239E-04 0.203738E-02 + Hartree pot. SCF incomplete : 0.476057E-07 0.223538E-06 -0.315009E-05 + Pulay + GGA : -0.585302E-01 0.337786E-01 -0.245840E+00 + Van der Waals : -0.116878E-03 0.767668E-04 0.272103E-02 + ---------------------------------------------------------------- + Total forces( 461) : -0.109093E-03 0.357280E-04 -0.158009E-02 + atom # 462 + Hellmann-Feynman : 0.301581E-02 0.189515E-01 -0.189764E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809435E-03 0.373329E-03 -0.658435E-02 + Hartree pot. SCF incomplete : 0.759499E-06 0.412814E-06 -0.869083E-06 + Pulay + GGA : -0.424066E-02 -0.196736E-01 0.196081E+01 + Van der Waals : -0.645169E-04 0.167753E-03 -0.582093E-01 + ---------------------------------------------------------------- + Total forces( 462) : -0.479181E-03 -0.180590E-03 -0.163195E-02 + atom # 463 + Hellmann-Feynman : 0.632212E-01 -0.589550E-01 0.190803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705987E-04 0.351285E-03 0.522996E-02 + Hartree pot. SCF incomplete : 0.772390E-07 -0.115152E-06 -0.766300E-06 + Pulay + GGA : -0.611867E-01 0.556835E-01 -0.191832E+01 + Van der Waals : 0.254700E-04 -0.210000E-04 0.585759E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.213073E-02 -0.294131E-02 0.535076E-01 + atom # 464 + Hellmann-Feynman : 0.763632E-01 -0.142220E+00 0.142258E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147704E-03 0.276077E-03 -0.268456E-02 + Hartree pot. SCF incomplete : 0.236059E-06 -0.108846E-06 -0.780043E-06 + Pulay + GGA : -0.743192E-01 0.137175E+00 -0.142969E+02 + Van der Waals : -0.162227E-04 -0.314540E-05 0.884585E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.188024E-02 -0.477168E-02 0.147147E-01 + atom # 465 + Hellmann-Feynman : 0.585611E-01 0.300192E-01 -0.173815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124622E-04 -0.471984E-05 -0.276829E-04 + Hartree pot. SCF incomplete : -0.505430E-07 -0.157925E-06 0.209243E-05 + Pulay + GGA : -0.585214E-01 -0.299342E-01 0.173031E+00 + Van der Waals : 0.681835E-05 0.375212E-04 0.193253E-03 + ---------------------------------------------------------------- + Total forces( 465) : 0.339817E-04 0.117598E-03 -0.617305E-03 + atom # 466 + Hellmann-Feynman : 0.533888E-01 -0.215042E-01 -0.240501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.777730E-05 0.178933E-04 -0.146513E-02 + Hartree pot. SCF incomplete : 0.231920E-06 0.467523E-06 0.193212E-05 + Pulay + GGA : -0.511344E-01 0.199781E-01 0.210600E+00 + Van der Waals : 0.373119E-05 0.896296E-05 -0.338864E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.226617E-02 -0.149880E-02 -0.347527E-01 + atom # 467 + Hellmann-Feynman : 0.266947E-01 0.147866E-01 -0.653557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.451212E-05 0.124204E-06 -0.153794E-03 + Hartree pot. SCF incomplete : 0.246616E-06 -0.467385E-07 0.577559E-05 + Pulay + GGA : -0.259052E-01 -0.144208E-01 0.627524E+00 + Van der Waals : 0.236668E-04 0.135789E-04 -0.376278E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.817890E-03 0.379527E-03 -0.265573E-01 + atom # 468 + Hellmann-Feynman : 0.493450E-01 0.228030E-01 0.428160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924601E-05 0.201188E-05 0.114751E-03 + Hartree pot. SCF incomplete : -0.390250E-07 0.365725E-06 -0.479468E-06 + Pulay + GGA : -0.493733E-01 -0.226238E-01 -0.429582E+00 + Van der Waals : -0.117820E-04 0.551283E-04 -0.381347E-03 + ---------------------------------------------------------------- + Total forces( 468) : -0.494345E-04 0.236632E-03 -0.168930E-02 + atom # 469 + Hellmann-Feynman : 0.368035E-01 0.209417E-01 0.461871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665604E-05 0.155220E-04 0.185257E-03 + Hartree pot. SCF incomplete : -0.888493E-07 0.310051E-07 0.134013E-05 + Pulay + GGA : -0.367058E-01 -0.208831E-01 -0.462958E+00 + Van der Waals : -0.759216E-05 0.370919E-04 -0.234829E-03 + ---------------------------------------------------------------- + Total forces( 469) : 0.966665E-04 0.111275E-03 -0.113504E-02 + atom # 470 + Hellmann-Feynman : -0.322332E-02 0.699535E-01 -0.414866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200933E-06 0.340232E-05 -0.116417E-03 + Hartree pot. SCF incomplete : 0.174708E-06 -0.226750E-06 0.173345E-05 + Pulay + GGA : 0.325511E-02 -0.697328E-01 0.413131E+00 + Van der Waals : 0.298953E-04 -0.437415E-05 0.363477E-03 + ---------------------------------------------------------------- + Total forces( 470) : 0.616656E-04 0.219486E-03 -0.148675E-02 + atom # 471 + Hellmann-Feynman : -0.273842E-01 0.702750E-01 0.770270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192223E-04 0.986578E-06 0.251096E-03 + Hartree pot. SCF incomplete : 0.372913E-06 -0.674863E-07 -0.399384E-05 + Pulay + GGA : 0.272916E-01 -0.703802E-01 -0.771462E+00 + Van der Waals : 0.268190E-04 -0.202496E-04 0.297250E-03 + ---------------------------------------------------------------- + Total forces( 471) : -0.462350E-04 -0.124513E-03 -0.648476E-03 + atom # 472 + Hellmann-Feynman : 0.263041E-01 0.103701E-01 -0.418980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134875E-04 0.490987E-05 -0.230377E-03 + Hartree pot. SCF incomplete : 0.125225E-06 0.614767E-06 -0.560907E-06 + Pulay + GGA : -0.262734E-01 -0.104403E-01 0.416603E+00 + Van der Waals : 0.191691E-04 0.192898E-04 0.142102E-03 + ---------------------------------------------------------------- + Total forces( 472) : 0.365065E-04 -0.453763E-04 -0.246572E-02 + atom # 473 + Hellmann-Feynman : 0.973103E-03 0.337181E-01 0.201831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188592E-04 0.619407E-05 -0.160901E-03 + Hartree pot. SCF incomplete : 0.877171E-06 0.432570E-06 -0.466921E-06 + Pulay + GGA : -0.105609E-02 -0.336265E-01 -0.203243E+00 + Van der Waals : 0.354092E-04 -0.428362E-04 -0.361301E-04 + ---------------------------------------------------------------- + Total forces( 473) : -0.278446E-04 0.554257E-04 -0.161011E-02 + atom # 474 + Hellmann-Feynman : -0.116660E-01 0.134439E+00 -0.142185E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135525E-02 0.856950E-03 0.915378E-02 + Hartree pot. SCF incomplete : 0.645076E-06 -0.296145E-05 -0.373688E-05 + Pulay + GGA : 0.985382E-02 -0.135727E+00 0.142961E+02 + Van der Waals : -0.125515E-03 0.618170E-03 -0.877689E-01 + ---------------------------------------------------------------- + Total forces( 474) : -0.581754E-03 0.184177E-03 -0.104312E-02 + atom # 475 + Hellmann-Feynman : 0.126300E-03 0.673649E-01 0.239538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400405E-04 0.351492E-04 0.203608E-02 + Hartree pot. SCF incomplete : 0.216562E-06 -0.662874E-07 -0.314093E-05 + Pulay + GGA : -0.122872E-03 -0.673387E-01 -0.245896E+00 + Van der Waals : -0.647743E-05 -0.144852E-03 0.273073E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.428736E-04 -0.835143E-04 -0.159381E-02 + atom # 476 + Hellmann-Feynman : 0.180827E-01 -0.720732E-02 -0.189775E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710916E-03 0.535302E-03 -0.658044E-02 + Hartree pot. SCF incomplete : 0.731232E-06 0.474163E-06 -0.855735E-06 + Pulay + GGA : -0.192649E-01 0.643196E-02 0.196090E+01 + Van der Waals : 0.610478E-04 -0.637566E-04 -0.582117E-01 + ---------------------------------------------------------------- + Total forces( 476) : -0.409575E-03 -0.303348E-03 -0.163983E-02 + atom # 477 + Hellmann-Feynman : 0.768086E-06 -0.168733E+00 0.195780E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138666E-07 0.355376E-03 0.485790E-02 + Hartree pot. SCF incomplete : 0.347484E-09 0.342400E-07 -0.730745E-06 + Pulay + GGA : -0.277083E-06 0.161422E+00 -0.196901E+01 + Van der Waals : 0.397813E-04 -0.101162E-04 0.584936E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.402865E-04 -0.696575E-02 0.521413E-01 + atom # 478 + Hellmann-Feynman : 0.980467E-01 -0.122224E+00 0.144570E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221648E-03 0.651877E-03 -0.118156E-02 + Hartree pot. SCF incomplete : 0.187023E-06 0.236514E-06 -0.911821E-06 + Pulay + GGA : -0.940734E-01 0.116435E+00 -0.145184E+02 + Van der Waals : -0.114072E-04 -0.410850E-04 0.885210E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.374043E-02 -0.517800E-02 0.259383E-01 + atom # 479 + Hellmann-Feynman : 0.173108E-04 0.101589E-01 -0.557275E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164161E-08 -0.288848E-04 -0.383656E-04 + Hartree pot. SCF incomplete : -0.213586E-09 -0.203047E-06 0.218611E-05 + Pulay + GGA : -0.170162E-04 -0.100970E-01 0.552697E-01 + Van der Waals : -0.225744E-07 0.523185E-04 0.113345E-03 + ---------------------------------------------------------------- + Total forces( 479) : 0.273459E-06 0.851271E-04 -0.380607E-03 + atom # 480 + Hellmann-Feynman : -0.744620E-05 -0.139755E-01 -0.161574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133457E-09 -0.322860E-04 -0.148145E-02 + Hartree pot. SCF incomplete : 0.500712E-09 0.422027E-06 0.135578E-05 + Pulay + GGA : 0.698530E-05 0.133258E-01 0.134436E+00 + Van der Waals : 0.511232E-07 -0.317698E-05 -0.336824E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.409403E-06 -0.684793E-03 -0.319864E-01 + atom # 481 + Hellmann-Feynman : 0.393510E-01 -0.393643E-01 -0.661425E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187171E-05 -0.247315E-04 -0.153217E-03 + Hartree pot. SCF incomplete : -0.299403E-06 0.252893E-06 0.577446E-05 + Pulay + GGA : -0.378661E-01 0.378798E-01 0.632468E+00 + Van der Waals : 0.778131E-05 0.506509E-05 -0.378657E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.149425E-02 -0.150398E-02 -0.294834E-01 + atom # 482 + Hellmann-Feynman : -0.299466E-05 0.951085E-01 0.515028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106413E-07 -0.863173E-05 0.123700E-03 + Hartree pot. SCF incomplete : -0.591426E-09 0.333932E-06 -0.537913E-06 + Pulay + GGA : 0.276563E-05 -0.946854E-01 -0.515158E+00 + Van der Waals : -0.200034E-06 -0.114760E-04 -0.439895E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.440299E-06 0.403315E-03 -0.447316E-03 + atom # 483 + Hellmann-Feynman : -0.935356E-05 0.357347E-01 0.506158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.585951E-08 0.152346E-04 0.196825E-03 + Hartree pot. SCF incomplete : 0.826590E-09 -0.157090E-06 0.827873E-06 + Pulay + GGA : 0.855725E-05 -0.356631E-01 -0.506989E+00 + Van der Waals : -0.194502E-06 0.745036E-04 -0.241802E-03 + ---------------------------------------------------------------- + Total forces( 483) : -0.995847E-06 0.161088E-03 -0.874823E-03 + atom # 484 + Hellmann-Feynman : 0.518414E-01 0.484315E-01 -0.485908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154756E-04 0.185973E-05 -0.113298E-03 + Hartree pot. SCF incomplete : -0.625789E-07 -0.207855E-06 0.972860E-06 + Pulay + GGA : -0.518825E-01 -0.481174E-01 0.484615E+00 + Van der Waals : -0.313563E-04 0.188395E-04 0.401795E-03 + ---------------------------------------------------------------- + Total forces( 484) : -0.879968E-04 0.334557E-03 -0.100348E-02 + atom # 485 + Hellmann-Feynman : -0.100247E-05 -0.463345E-01 0.814779E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609040E-07 0.815286E-06 0.257114E-03 + Hartree pot. SCF incomplete : 0.699383E-09 0.225106E-05 0.141326E-05 + Pulay + GGA : -0.127762E-05 0.452693E-01 -0.815319E+00 + Van der Waals : 0.598341E-06 0.207227E-03 0.443127E-03 + ---------------------------------------------------------------- + Total forces( 485) : -0.162014E-05 -0.854970E-03 0.160790E-03 + atom # 486 + Hellmann-Feynman : -0.212137E-04 -0.128001E-01 -0.501262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429166E-07 -0.155115E-04 -0.221626E-03 + Hartree pot. SCF incomplete : -0.221868E-08 0.111253E-05 -0.390718E-06 + Pulay + GGA : 0.214703E-04 0.128260E-01 0.499807E+00 + Van der Waals : 0.245401E-06 0.127902E-03 0.276912E-03 + ---------------------------------------------------------------- + Total forces( 486) : 0.456879E-06 0.139436E-03 -0.140074E-02 + atom # 487 + Hellmann-Feynman : 0.234305E-01 0.270173E-01 0.164751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164116E-05 -0.168405E-04 -0.181756E-03 + Hartree pot. SCF incomplete : -0.858933E-07 0.151258E-05 0.432419E-06 + Pulay + GGA : -0.236176E-01 -0.271463E-01 -0.165198E+00 + Van der Waals : 0.215893E-04 0.796299E-04 0.205049E-03 + ---------------------------------------------------------------- + Total forces( 487) : -0.163905E-03 -0.646430E-04 -0.422979E-03 + atom # 488 + Hellmann-Feynman : -0.369562E-03 0.116423E+01 -0.136403E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397938E-05 0.638540E-02 0.590497E-02 + Hartree pot. SCF incomplete : -0.230782E-09 0.157030E-05 -0.124381E-05 + Pulay + GGA : 0.431098E-03 -0.117675E+01 0.137174E+02 + Van der Waals : -0.605498E-04 0.112817E-01 -0.792746E-01 + ---------------------------------------------------------------- + Total forces( 488) : -0.299316E-05 0.514764E-02 0.369073E-02 + atom # 489 + Hellmann-Feynman : 0.187906E-04 0.184544E+00 0.222042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211845E-07 -0.265032E-03 0.175768E-02 + Hartree pot. SCF incomplete : 0.167867E-08 0.972257E-06 -0.404115E-05 + Pulay + GGA : -0.186956E-04 -0.184210E+00 -0.225409E+00 + Van der Waals : 0.109547E-05 -0.154635E-03 0.269384E-02 + ---------------------------------------------------------------- + Total forces( 489) : 0.117096E-05 -0.845925E-04 0.108050E-02 + atom # 490 + Hellmann-Feynman : -0.999938E-01 0.238578E+00 -0.197656E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154778E-02 0.140224E-02 -0.852066E-02 + Hartree pot. SCF incomplete : 0.167964E-05 -0.560581E-05 -0.433723E-05 + Pulay + GGA : 0.976980E-01 -0.239686E+00 0.204423E+01 + Van der Waals : 0.128945E-03 0.412839E-03 -0.571213E-01 + ---------------------------------------------------------------- + Total forces( 490) : -0.617312E-03 0.701114E-03 0.202687E-02 + atom # 491 + Hellmann-Feynman : -0.109163E+00 -0.628527E-01 0.197023E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110469E-03 0.447920E-04 0.457870E-02 + Hartree pot. SCF incomplete : 0.531477E-07 0.311228E-07 -0.112102E-05 + Pulay + GGA : 0.106772E+00 0.614695E-01 -0.198105E+01 + Van der Waals : 0.640021E-04 -0.922577E-05 0.584548E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.221669E-02 -0.134762E-02 0.522089E-01 + atom # 492 + Hellmann-Feynman : -0.299324E-04 -0.102125E+00 0.146309E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100361E-07 0.498625E-03 0.609391E-03 + Hartree pot. SCF incomplete : -0.434062E-09 -0.155907E-06 -0.917365E-06 + Pulay + GGA : 0.289846E-04 0.976611E-01 -0.146879E+02 + Van der Waals : -0.377176E-04 -0.143444E-04 0.885903E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.386558E-04 -0.397994E-02 0.321836E-01 + atom # 493 + Hellmann-Feynman : -0.140079E+00 -0.809000E-01 -0.201371E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.307522E-04 -0.169409E-04 -0.706384E-04 + Hartree pot. SCF incomplete : 0.193444E-06 0.111687E-06 0.162328E-05 + Pulay + GGA : 0.139992E+00 0.808489E-01 0.196347E-01 + Van der Waals : 0.110395E-03 0.654134E-04 0.162538E-03 + ---------------------------------------------------------------- + Total forces( 493) : -0.804720E-05 -0.244807E-05 -0.408865E-03 + atom # 494 + Hellmann-Feynman : -0.119185E-01 -0.786591E-01 -0.186217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148228E-04 -0.137642E-04 -0.149503E-02 + Hartree pot. SCF incomplete : 0.456975E-06 0.340072E-06 0.190628E-05 + Pulay + GGA : 0.107347E-01 0.753610E-01 0.154767E+00 + Van der Waals : -0.418368E-05 -0.226579E-05 -0.335838E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.120234E-02 -0.331375E-02 -0.363018E-01 + atom # 495 + Hellmann-Feynman : -0.105222E-04 -0.910220E-01 -0.720243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.341490E-08 0.147031E-05 -0.158040E-03 + Hartree pot. SCF incomplete : -0.976375E-10 0.215197E-06 0.526692E-05 + Pulay + GGA : 0.941377E-05 0.875350E-01 0.686430E+00 + Van der Waals : -0.166410E-06 -0.187351E-04 -0.398264E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.127148E-05 -0.350401E-02 -0.343644E-01 + atom # 496 + Hellmann-Feynman : -0.406412E-02 -0.232308E-02 0.538663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.767307E-05 -0.371218E-05 0.116824E-03 + Hartree pot. SCF incomplete : 0.345324E-06 0.197991E-06 -0.806277E-06 + Pulay + GGA : 0.425663E-02 0.242748E-02 -0.538322E+00 + Van der Waals : 0.262328E-04 0.242580E-04 -0.356009E-03 + ---------------------------------------------------------------- + Total forces( 496) : 0.211417E-03 0.125141E-03 0.100822E-03 + atom # 497 + Hellmann-Feynman : -0.616505E-03 -0.351080E-01 0.491951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836976E-05 0.509259E-06 0.206890E-03 + Hartree pot. SCF incomplete : -0.146609E-06 -0.162716E-06 0.820987E-06 + Pulay + GGA : 0.621009E-03 0.351848E-01 -0.492453E+00 + Van der Waals : 0.120480E-04 0.587050E-04 -0.183866E-03 + ---------------------------------------------------------------- + Total forces( 497) : 0.247757E-04 0.135922E-03 -0.477657E-03 + atom # 498 + Hellmann-Feynman : -0.916916E-05 -0.417117E-01 -0.525184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.512869E-08 -0.107446E-04 -0.135800E-03 + Hartree pot. SCF incomplete : 0.625635E-09 -0.195432E-06 0.129915E-05 + Pulay + GGA : 0.799488E-05 0.418726E-01 0.524249E+00 + Van der Waals : 0.169761E-06 0.605833E-04 0.482566E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.998767E-06 0.210542E-03 -0.586734E-03 + atom # 499 + Hellmann-Feynman : -0.177967E+00 -0.102807E+00 0.681161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229969E-05 0.415760E-05 0.354217E-03 + Hartree pot. SCF incomplete : 0.263921E-05 0.152302E-05 0.394804E-05 + Pulay + GGA : 0.177544E+00 0.102538E+00 -0.680723E+00 + Van der Waals : 0.157634E-03 0.128780E-03 0.347274E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.259865E-03 -0.134660E-03 0.114397E-02 + atom # 500 + Hellmann-Feynman : 0.191808E-01 0.591568E-01 -0.501770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.601271E-05 0.240411E-04 -0.236954E-03 + Hartree pot. SCF incomplete : -0.369836E-07 0.721386E-06 -0.811852E-06 + Pulay + GGA : -0.188749E-01 -0.588534E-01 0.501970E+00 + Van der Waals : -0.352062E-05 0.906782E-05 0.311748E-03 + ---------------------------------------------------------------- + Total forces( 500) : 0.296380E-03 0.337175E-03 0.273675E-03 + atom # 501 + Hellmann-Feynman : -0.163773E-06 -0.446343E-01 0.134078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.343451E-08 0.313962E-04 -0.157524E-03 + Hartree pot. SCF incomplete : -0.176037E-08 0.116446E-05 0.332426E-06 + Pulay + GGA : -0.836455E-06 0.446032E-01 -0.132353E+00 + Van der Waals : -0.335685E-06 0.109549E-03 0.131910E-03 + ---------------------------------------------------------------- + Total forces( 501) : -0.134111E-05 0.111059E-03 0.169941E-02 + atom # 502 + Hellmann-Feynman : 0.463054E+01 0.267350E+01 -0.532435E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987853E-02 -0.566807E-02 0.171578E-01 + Hartree pot. SCF incomplete : -0.881403E-05 -0.510692E-05 0.831753E-05 + Pulay + GGA : -0.462137E+01 -0.266807E+01 0.537647E+01 + Van der Waals : 0.216311E-03 -0.153393E-04 -0.863264E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.496322E-03 -0.263489E-03 -0.170384E-01 + atom # 503 + Hellmann-Feynman : -0.202802E+00 -0.188668E+00 0.241291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204489E-03 -0.814008E-05 0.203073E-02 + Hartree pot. SCF incomplete : 0.869929E-06 0.759338E-06 -0.114836E-05 + Pulay + GGA : 0.201082E+00 0.186323E+00 -0.248772E+00 + Van der Waals : 0.219947E-03 0.317616E-03 0.283121E-02 + ---------------------------------------------------------------- + Total forces( 503) : -0.170414E-02 -0.203418E-02 -0.262011E-02 + atom # 504 + Hellmann-Feynman : 0.134797E-03 0.947947E-01 -0.249072E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.737074E-06 0.164647E-02 -0.128077E-01 + Hartree pot. SCF incomplete : 0.256688E-08 0.291780E-05 0.213951E-04 + Pulay + GGA : -0.102707E-03 -0.101750E+00 0.253732E+01 + Van der Waals : -0.333189E-04 0.365991E-02 -0.426858E-01 + ---------------------------------------------------------------- + Total forces( 504) : -0.196404E-05 -0.164571E-02 -0.886338E-02 + atom # 505 + Hellmann-Feynman : -0.609087E-03 0.699736E-03 -0.684548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162448E-05 0.542964E-04 0.900089E-02 + Hartree pot. SCF incomplete : 0.132650E-07 -0.550703E-08 -0.312211E-04 + Pulay + GGA : 0.613093E-03 -0.689985E-03 0.697016E+01 + Van der Waals : 0.633860E-05 0.730521E-05 -0.947966E-01 + ---------------------------------------------------------------- + Total forces( 505) : 0.873351E-05 0.713476E-04 0.388583E-01 + atom # 506 + Hellmann-Feynman : -0.243427E-03 -0.245889E-03 0.990420E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134925E-04 0.210532E-04 -0.527914E+00 + Hartree pot. SCF incomplete : -0.102706E-06 -0.313279E-07 -0.127420E-04 + Pulay + GGA : 0.225040E-03 0.264157E-03 -0.936231E+01 + Van der Waals : 0.206345E-06 0.432992E-07 -0.138807E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.479067E-05 0.393332E-04 0.850222E-04 + atom # 507 + Hellmann-Feynman : -0.673786E-05 -0.614527E-04 0.136635E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489662E-05 -0.329869E-04 -0.413351E-01 + Hartree pot. SCF incomplete : 0.284074E-07 0.456138E-08 0.374142E-04 + Pulay + GGA : 0.155079E-04 0.146755E-03 -0.137322E+01 + Van der Waals : -0.772838E-07 -0.155955E-05 -0.279398E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.136177E-04 0.507602E-04 -0.761107E-01 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 93.981 s, Wall clock time: 93.956 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116887309E+08 eV + | Total energy corrected : -0.228525116934426E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525116981543E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.225791471253257E-07 0.109482343439591E-04 -0.408754724872678E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 0.626657394762334E-06 -0.237253226930330E-03 0.948817346778472E-04 + | 7 -0.541221608596085E-06 0.337488415821303E-05 -0.470424643844598E-03 + | 8 -0.178865536948756E-03 -0.975108303596917E-04 -0.588473673571351E-03 + | 9 -0.166281339539707E-05 0.319571543835242E-03 0.114687437347575E-02 + | 10 -0.202760669745940E-05 0.194170849166620E-05 0.115458687309301E-02 + | 11 -0.893309170588138E-04 -0.408857241252808E-04 0.169748920628735E-02 + | 12 0.187243284057068E-05 0.573851840341875E-03 -0.170308378351837E-01 + | 13 0.116216288040483E-05 0.255682978185509E-04 -0.281631384144197E-02 + | 14 0.146507656925403E-02 0.863627365493988E-03 -0.886235466750646E-02 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 0.599611767476037E-05 -0.793214194528494E-04 -0.394473284876463E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 0.101662628806777E-03 -0.450573199995179E-03 -0.522412173830264E-03 + | 21 0.101278947480578E-03 -0.830256933940103E-04 -0.475462804444797E-03 + | 22 -0.305416145162718E-06 -0.231732103696378E-03 -0.586663055753113E-03 + | 23 -0.288210436847282E-03 0.617618922433875E-03 -0.854795821295903E-03 + | 24 0.136859221473916E-03 -0.409536354691646E-03 0.269527495971707E-03 + | 25 -0.809932664976329E-06 -0.678929812528905E-03 0.676341619186296E-03 + | 26 -0.528221892008477E-03 0.245561260069885E-02 -0.263796848433823E-02 + | 27 -0.937592091152173E-03 0.251974570084985E-02 -0.259014415924002E-02 + | 28 -0.321440794760866E-05 0.507757727795520E-02 -0.748392939179804E-02 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 0.749926614200933E-04 -0.619363904979889E-04 -0.312177308174222E-03 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 0.203996577130272E-03 -0.110333497083581E-03 -0.129413970560537E-02 + | 35 0.771584957713393E-04 -0.191491545808109E-03 -0.751231121864204E-03 + | 36 0.784833209096685E-04 -0.260409606243056E-03 -0.101038821237420E-02 + | 37 0.108436648484547E-03 -0.290026956347681E-03 -0.808613265823138E-03 + | 38 -0.146319625202945E-04 -0.332757079022899E-03 -0.135547341545568E-02 + | 39 -0.744581336243139E-04 -0.428797878121983E-03 -0.115557168403048E-02 + | 40 -0.866558466613157E-03 0.317337592566662E-03 -0.142004501366394E-02 + | 41 -0.454123475776412E-03 -0.157943491521437E-03 0.375909318913566E-03 + | 42 -0.320385859903084E-03 0.164031700356841E-02 -0.159925170905364E-02 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 -0.180313030731555E-04 0.988758829892213E-04 -0.311818903552341E-03 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 -0.120969104313695E-05 0.247696356007951E-03 -0.129318794241335E-02 + | 49 0.102371635367087E-04 0.113786240057412E-04 -0.721564985659591E-03 + | 50 0.955388539383410E-04 0.621926190046546E-04 -0.105908448449640E-02 + | 51 -0.214634845731737E-03 0.260565952316941E-03 -0.811249706701705E-03 + | 52 0.337459609329844E-04 0.294995918556834E-04 -0.198270344980031E-02 + | 53 0.727317866703692E-04 0.586894204764055E-04 -0.895795072158798E-03 + | 54 -0.183224692030813E-03 -0.870945035231673E-03 -0.142030572308889E-02 + | 55 -0.444400903477175E-04 -0.146733620130252E-04 -0.144590135610804E-02 + | 56 -0.208870269449268E-03 -0.959514575494454E-04 -0.191558506537443E-02 + | 57 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0.000000000000000E+00 0.000000000000000E+00 + | 478 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 479 0.273459490995188E-06 0.851270662422014E-04 -0.380607285695677E-03 + | 480 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 481 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 482 -0.440299166153519E-06 0.403314757611782E-03 -0.447315878259932E-03 + | 483 -0.995846600520830E-06 0.161088076196924E-03 -0.874822826473585E-03 + | 484 -0.879968271069587E-04 0.334556948551799E-03 -0.100348081564128E-02 + | 485 -0.162013576184073E-05 -0.854970099593435E-03 0.160789658022391E-03 + | 486 0.456878777884989E-06 0.139435788582953E-03 -0.140073710989835E-02 + | 487 -0.163905392236353E-03 -0.646430213412604E-04 -0.422978653136739E-03 + | 488 -0.299315697476977E-05 0.514764417010116E-02 0.369072735596185E-02 + | 489 0.117096432480236E-05 -0.845924876613327E-04 0.108049792159703E-02 + | 490 -0.617311973171516E-03 0.701113755484812E-03 0.202686873535284E-02 + | 491 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 492 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 493 -0.804720368053449E-05 -0.244807072132624E-05 -0.408865201680326E-03 + | 494 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 495 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 496 0.211416787517854E-03 0.125141337915110E-03 0.100822397852534E-03 + | 497 0.247757372006743E-04 0.135922404977732E-03 -0.477656783397173E-03 + | 498 -0.998766820636046E-06 0.210542078651232E-03 -0.586733908652206E-03 + | 499 -0.259864526327189E-03 -0.134660115976661E-03 0.114397087004857E-02 + | 500 0.296380018838759E-03 0.337174992129963E-03 0.273674885520576E-03 + | 501 -0.134110758233602E-05 0.111058680275150E-03 0.169940890820244E-02 + | 502 -0.496321649557283E-03 -0.263488517520600E-03 -0.170384212531991E-01 + | 503 -0.170414473347043E-02 -0.203418391536428E-02 -0.262011265845757E-02 + | 504 -0.196403625480440E-05 -0.164571065544352E-02 -0.886337727344619E-02 + | 505 0.873351206280277E-05 0.713475947081823E-04 0.388583418068756E-01 + | 506 -0.479067108254234E-05 0.393332386753117E-04 0.850221952143758E-04 + | 507 0.136177430881913E-04 0.507602251987956E-04 -0.761106854674192E-01 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.824891038 Ha -912148.054867206 eV + C Energy : -707.017887642 Ha -19238.935589014 eV + Total XC Energy : -34227.842778680 Ha -931386.990456220 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.276616534 Ha -860676.407469377 eV + C Energy LDA : -1297.431603438 Ha -35304.910223596 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 6202.286 s 6207.897 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.761107E-01 eV/A. + Maximum force component is 0.761107E-01 eV/A. + Present geometry is not yet converged. + + Relaxation step number 8: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -3.63E-03 eV / -1.39E-03 eV = 2.6138 + | Harmonic / expected gain: -1.99E-03 eV / -1.39E-03 eV = 1.4345 + * True gain / number of atoms: -7.16E-06 eV + | Hessian eigenvalues (eV/A^2): 2.09E-01 ... 2.72E+02 + | Use Quasi-Newton step of length |H^-1 F| = 8.11E-02 A. + Finished advancing geometry + | Time : 0.551 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000078 1.46874649 10.37857904 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000334 1.46835315 16.59331262 Cu + atom -0.00000112 0.00001388 12.45174816 Cu + atom 1.27163544 0.73420712 14.52082874 Cu + atom -0.00000900 1.46958358 22.80995777 Cu + atom -0.00000531 0.00008282 18.66281600 Cu + atom 1.27163180 0.73431309 20.73712552 Cu + atom 0.00004846 1.47386203 29.02124516 Cu + atom -0.00000801 0.00022717 24.87339613 Cu + atom 1.27094603 0.73402592 26.93052999 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 Cu + atom -1.27161776 3.67077749 10.37910246 Cu + atom -1.27149820 2.20229949 6.22904360 Cu + atom -0.00000000 2.93639931 8.30539147 Cu + atom -1.27158482 3.67075576 16.59514087 Cu + atom -1.27164808 2.20265619 12.45232575 Cu + atom -0.00000247 2.93678124 14.52175487 Cu + atom -1.27090006 3.67166821 22.81274126 Cu + atom -1.27133054 2.20244933 18.66331435 Cu + atom -0.00000691 2.93691235 20.73707135 Cu + atom -1.27025202 3.67159925 29.02380632 Cu + atom -1.27109572 2.20453793 24.87912756 Cu + atom -0.00000333 2.92907858 26.95088611 Cu + atom -2.54299640 5.87279863 4.15269573 Cu + atom -1.27149820 5.13869880 2.07634787 Cu + atom -2.54281856 5.87284523 10.37939475 Cu + atom -2.54299640 4.40459897 6.22904360 Cu + atom -1.27149820 5.13869880 8.30539147 Cu + atom -2.54285009 5.87347447 16.59683570 Cu + atom -2.54319948 4.40474659 12.45304879 Cu + atom -1.27166638 5.13913798 14.52339182 Cu + atom -2.54251981 5.87195111 22.81668906 Cu + atom -2.54308836 4.40520426 18.66577893 Cu + atom -1.27161574 5.13957293 20.73968121 Cu + atom -2.54310644 5.87193462 29.01996495 Cu + atom -2.54226637 4.40208710 24.88765840 Cu + atom -1.27098355 5.13619114 26.94742731 Cu + atom -3.81449460 8.07509811 4.15269573 Cu + atom -2.54299640 7.34099828 2.07634787 Cu + atom -3.81436494 8.07523049 10.37939509 Cu + atom -3.81449460 6.60689846 6.22904360 Cu + atom -2.54299640 7.34099828 8.30539147 Cu + atom -3.81387667 8.07496122 16.59683219 Cu + atom -3.81471181 6.60678610 12.45359317 Cu + atom -2.54265189 7.34122218 14.52305496 Cu + atom -3.81515501 8.07622040 22.81668296 Cu + atom -3.81424276 6.60712682 18.66826196 Cu + atom -2.54265733 7.34132724 20.74318907 Cu + atom -3.81548403 8.07576379 29.01995276 Cu + atom -3.81487909 6.60690949 24.88491088 Cu + atom -2.54425727 7.34052201 26.94653073 Cu + atom -5.08599280 10.27739760 4.15269573 Cu + atom -3.81449460 9.54329777 2.07634787 Cu + atom -5.08581179 10.27715692 10.37910103 Cu + atom -5.08599280 8.80919794 6.22904360 Cu + atom -3.81449460 9.54329777 8.30539147 Cu + atom -5.08585595 10.27727187 16.59513450 Cu + atom -5.08597678 8.80896978 12.45304661 Cu + atom -3.81421835 9.54297252 14.52338871 Cu + atom -5.08484274 10.27761515 22.81272663 Cu + atom -5.08558431 8.80894243 18.66577207 Cu + atom -3.81390777 9.54296115 20.73967152 Cu + atom -5.08460422 10.27823775 29.02372762 Cu + atom -5.08800675 8.81143054 24.88764531 Cu + atom -3.81662353 9.54537215 26.94739247 Cu + atom -6.35749100 12.47969708 4.15269573 Cu + atom -5.08599280 11.74559726 2.07634787 Cu + atom -6.35701880 12.47942592 10.37857851 Cu + atom -6.35749100 11.01149743 6.22904360 Cu + atom -5.08599280 11.74559726 8.30539147 Cu + atom -6.35740489 12.47969681 16.59331004 Cu + atom -6.35726774 11.01121105 12.45232265 Cu + atom -5.08568583 11.74544632 14.52175136 Cu + atom -6.35646099 12.47928460 22.80994814 Cu + atom -6.35734864 11.01169665 18.66330777 Cu + atom -5.08566608 11.74553952 20.73705962 Cu + atom -6.35280136 12.47723204 29.02126336 Cu + atom -6.35555110 11.01107091 24.87911179 Cu + atom -5.09256523 11.74962727 26.95085722 Cu + atom 2.54299640 1.46819966 4.15269573 Cu + atom 3.81449460 0.73409983 2.07634787 Cu + atom 2.54335273 1.46840692 10.37901991 Cu + atom 2.54299640 -0.00000000 6.22904360 Cu + atom 3.81449460 0.73409983 8.30539147 Cu + atom 2.54275396 1.46811218 16.59443225 Cu + atom 2.54336721 -0.00002961 12.45232423 Cu + atom 3.81456286 0.73386770 14.52248492 Cu + atom 2.54300704 1.46840150 22.81229703 Cu + atom 2.54296470 -0.00010097 18.66331032 Cu + atom 3.81433723 0.73383443 20.73877710 Cu + atom 2.53049271 1.46119857 29.04646751 Cu + atom 2.54452567 -0.00112967 24.87911557 Cu + atom 3.80694474 0.73394004 26.95435753 Cu + atom 1.27149820 3.67049914 4.15269573 Cu + atom 2.54299640 2.93639931 2.07634787 Cu + atom 1.27161624 3.67077747 10.37910240 Cu + atom 1.27149820 2.20229949 6.22904360 Cu + atom 2.54299640 2.93639931 8.30539147 Cu + atom 1.27157796 3.67075600 16.59514105 Cu + atom 1.27164551 2.20265626 12.45232549 Cu + atom 2.54280505 2.93661527 14.52248687 Cu + atom 1.27088000 3.67166951 22.81274406 Cu + atom 1.27132014 2.20245002 18.66331384 Cu + atom 2.54256712 2.93660200 20.73878242 Cu + atom 1.27033158 3.67158541 29.02384605 Cu + atom 1.27107867 2.20454162 24.87912948 Cu + atom 2.53885820 2.93032366 26.95438596 Cu + atom 0.00000000 5.87279863 4.15269573 Cu + atom 1.27149820 5.13869880 2.07634787 Cu + atom -0.00000072 5.87305226 10.37902067 Cu + atom -0.00000000 4.40459897 6.22904360 Cu + atom 1.27149820 5.13869880 8.30539147 Cu + atom -0.00000332 5.87331507 16.59659245 Cu + atom -0.00000122 4.40516017 12.45328495 Cu + atom 1.27166165 5.13913807 14.52339191 Cu + atom -0.00001033 5.87212553 22.81612515 Cu + atom -0.00000526 4.40543180 18.66481143 Cu + atom 1.27160135 5.13957313 20.73968282 Cu + atom 0.00003450 5.87368425 29.02065651 Cu + atom -0.00001029 4.40255025 24.88691296 Cu + atom 1.27096429 5.13618747 26.94744291 Cu + atom -1.27149820 8.07509811 4.15269573 Cu + atom -0.00000000 7.34099828 2.07634787 Cu + atom -1.27184233 8.07489959 10.37939083 Cu + atom -1.27149820 6.60689846 6.22904360 Cu + atom -0.00000000 7.34099828 8.30539147 Cu + atom -1.27143663 8.07518094 16.59596235 Cu + atom -1.27142413 6.60703015 12.45344239 Cu + atom -0.00000162 7.34068770 14.52352253 Cu + atom -1.27168377 8.07518148 22.81734574 Cu + atom -1.27159422 6.60794264 18.66654843 Cu + atom -0.00000634 7.34097248 20.74245002 Cu + atom -1.27178889 8.07515440 29.01732846 Cu + atom -1.27164393 6.60563370 24.88588643 Cu + atom -0.00001108 7.34009763 26.94575263 Cu + atom -2.54299640 10.27739760 4.15269573 Cu + atom -1.27149820 9.54329777 2.07634787 Cu + atom -2.54277672 10.27727144 10.37902032 Cu + atom -2.54299640 8.80919794 6.22904360 Cu + atom -1.27149820 9.54329777 8.30539147 Cu + atom -2.54258972 10.27721124 16.59658786 Cu + atom -2.54285466 8.80921568 12.45344224 Cu + atom -1.27178832 9.54348958 14.52352211 Cu + atom -2.54374785 10.27801375 22.81611009 Cu + atom -2.54220745 8.80871551 18.66654340 Cu + atom -1.27163811 9.54350842 20.74244365 Cu + atom -2.54239878 10.27731593 29.02061548 Cu + atom -2.54436653 8.81005487 24.88587360 Cu + atom -1.27249990 9.54411390 26.94573702 Cu + atom -3.81449460 12.47969708 4.15269573 Cu + atom -2.54299640 11.74559726 2.07634787 Cu + atom -3.81419499 12.47966210 10.37910254 Cu + atom -3.81449460 11.01149743 6.22904360 Cu + atom -2.54299640 11.74559726 8.30539147 Cu + atom -3.81427535 12.47971629 16.59513719 Cu + atom -3.81401888 11.01123591 12.45328349 Cu + atom -2.54255509 11.74555920 14.52339013 Cu + atom -3.81395364 12.47886874 22.81272929 Cu + atom -3.81384375 11.01120325 18.66480357 Cu + atom -2.54230029 11.74545609 20.73967161 Cu + atom -3.81430432 12.47846648 29.02373150 Cu + atom -3.81647786 11.01286728 24.88689223 Cu + atom -2.54565147 11.74676577 26.94739699 Cu + atom 5.08599280 1.46819966 4.15269573 Cu + atom 6.35749100 0.73409983 2.07634787 Cu + atom 5.08625647 1.46827713 10.37894279 Cu + atom 5.08599280 -0.00000000 6.22904360 Cu + atom 6.35749100 0.73409983 8.30539147 Cu + atom 5.08603332 1.46783282 16.59598692 Cu + atom 5.08621021 0.00012025 12.45304834 Cu + atom 6.35747614 0.73377656 14.52390314 Cu + atom 5.08455843 1.46785148 22.81656060 Cu + atom 5.08648679 -0.00010344 18.66577471 Cu + atom 6.35695300 0.73391248 20.74263408 Cu + atom 5.08234275 1.46802738 29.02222415 Cu + atom 5.08323811 0.00096618 24.88765156 Cu + atom 6.35554875 0.73453307 26.94694141 Cu + atom 3.81449460 3.67049914 4.15269573 Cu + atom 5.08599280 2.93639931 2.07634787 Cu + atom 3.81469280 3.67068988 10.37894266 Cu + atom 3.81449460 2.20229949 6.22904360 Cu + atom 5.08599280 2.93639931 8.30539147 Cu + atom 3.81415129 3.67079575 16.59598937 Cu + atom 3.81481853 2.20250006 12.45333364 Cu + atom 5.08596444 2.93641006 14.52399155 Cu + atom 3.81330243 3.66972893 22.81656679 Cu + atom 3.81442423 2.20234472 18.66483330 Cu + atom 5.08484198 2.93587578 20.74166793 Cu + atom 3.81233161 3.66773966 29.02224622 Cu + atom 3.81150820 2.20081818 24.88730735 Cu + atom 5.08336508 2.93513578 26.94697639 Cu + atom 2.54299640 5.87279863 4.15269573 Cu + atom 3.81449460 5.13869880 2.07634787 Cu + atom 2.54281708 5.87284535 10.37939453 Cu + atom 2.54299640 4.40459897 6.22904360 Cu + atom 3.81449460 5.13869880 8.30539147 Cu + atom 2.54284338 5.87347454 16.59683701 Cu + atom 2.54319715 4.40474683 12.45304844 Cu + atom 3.81418328 5.13888747 14.52390447 Cu + atom 2.54249760 5.87195068 22.81669629 Cu + atom 2.54307729 4.40520467 18.66578012 Cu + atom 3.81393993 5.13853548 20.74264017 Cu + atom 2.54317836 5.87192991 29.01998911 Cu + atom 2.54224373 4.40208786 24.88767106 Cu + atom 3.81368016 5.13717694 26.94696051 Cu + atom 1.27149820 8.07509811 4.15269573 Cu + atom 2.54299640 7.34099828 2.07634787 Cu + atom 1.27184193 8.07489958 10.37939097 Cu + atom 1.27149820 6.60689846 6.22904360 Cu + atom 2.54299640 7.34099828 8.30539147 Cu + atom 1.27143163 8.07518094 16.59596349 Cu + atom 1.27142275 6.60703012 12.45344216 Cu + atom 2.54264810 7.34122215 14.52305559 Cu + atom 1.27166383 8.07518112 22.81735127 Cu + atom 1.27158480 6.60794283 18.66654958 Cu + atom 2.54264323 7.34132696 20.74319389 Cu + atom 1.27185382 8.07515326 29.01733946 Cu + atom 1.27162082 6.60563229 24.88589460 Cu + atom 2.54423610 7.34051985 26.94654647 Cu + atom -0.00000000 10.27739760 4.15269573 Cu + atom 1.27149820 9.54329777 2.07634787 Cu + atom -0.00000041 10.27779553 10.37939170 Cu + atom -0.00000000 8.80919794 6.22904360 Cu + atom 1.27149820 9.54329777 8.30539147 Cu + atom -0.00000278 10.27737278 16.59596422 Cu + atom -0.00000045 8.80921008 12.45375157 Cu + atom 1.27178486 9.54348951 14.52352291 Cu + atom -0.00001041 10.27778774 22.81734319 Cu + atom -0.00000438 8.80927706 18.66640930 Cu + atom 1.27162488 9.54350826 20.74244734 Cu + atom 0.00003152 10.27801558 29.01732418 Cu + atom -0.00001113 8.80942435 24.88513686 Cu + atom 1.27247781 9.54411327 26.94574481 Cu + atom -1.27149820 12.47969708 4.15269573 Cu + atom -0.00000000 11.74559726 2.07634787 Cu + atom -1.27154791 12.47951969 10.37939557 Cu + atom -1.27149820 11.01149743 6.22904360 Cu + atom -0.00000000 11.74559726 8.30539147 Cu + atom -1.27103096 12.47930385 16.59683423 Cu + atom -1.27143253 11.01138572 12.45344302 Cu + atom -0.00000185 11.74522309 14.52305648 Cu + atom -1.27264823 12.47998430 22.81668391 Cu + atom -1.27061881 11.01117671 18.66654441 Cu + atom -0.00000737 11.74533580 20.74318675 Cu + atom -1.27234581 12.48061606 29.01995692 Cu + atom -1.27273553 11.01259194 24.88587523 Cu + atom -0.00001237 11.74728645 26.94652928 Cu + atom 7.62898920 1.46819966 4.15269573 Cu + atom 8.90048741 0.73409983 2.07634787 Cu + atom 7.62898836 1.46800103 10.37925718 Cu + atom 7.62898920 -0.00000000 6.22904360 Cu + atom 8.90048741 0.73409983 8.30539147 Cu + atom 7.62898543 1.46761429 16.59735067 Cu + atom 7.62898845 0.00026224 12.45359504 Cu + atom 8.90049751 0.73377634 14.52390347 Cu + atom 7.62897727 1.46848244 22.81605548 Cu + atom 7.62898399 -0.00021078 18.66826219 Cu + atom 8.90100950 0.73391182 20.74263485 Cu + atom 7.62903050 1.46804438 29.01839665 Cu + atom 7.62897629 0.00066434 24.88491128 Cu + atom 8.90240643 0.73453082 26.94693768 Cu + atom 6.35749100 3.67049914 4.15269573 Cu + atom 7.62898920 2.93639931 2.07634787 Cu + atom 6.35758972 3.67055708 10.37968045 Cu + atom 6.35749100 2.20229949 6.22904360 Cu + atom 7.62898920 2.93639931 8.30539147 Cu + atom 6.35698062 3.67025832 16.59745024 Cu + atom 6.35764674 2.20225524 12.45406295 Cu + atom 7.62898631 2.93634856 14.52489091 Cu + atom 6.35710454 3.67047350 22.81533124 Cu + atom 6.35719895 2.20200011 18.66759033 Cu + atom 7.62898026 2.93629491 20.74152236 Cu + atom 6.35658468 3.67017996 29.01570438 Cu + atom 6.35637079 2.20232387 24.88487292 Cu + atom 7.62898112 2.93600620 26.94479287 Cu + atom 5.08599280 5.87279863 4.15269573 Cu + atom 6.35749100 5.13869880 2.07634787 Cu + atom 5.08581932 5.87289860 10.37925587 Cu + atom 5.08599280 4.40459897 6.22904360 Cu + atom 6.35749100 5.13869880 8.30539147 Cu + atom 5.08543665 5.87316680 16.59735289 Cu + atom 5.08602061 4.40477655 12.45406279 Cu + atom 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0.33328601 0.23258513 Cu + atom_frac 0.94443903 0.38877377 0.25185818 Cu + atom_frac 0.88888889 0.61111111 0.03881295 Cu + atom_frac 0.94444444 0.55555556 0.01940648 Cu + atom_frac 0.88888311 0.61109097 0.09700624 Cu + atom_frac 0.83333333 0.50000000 0.05821943 Cu + atom_frac 0.94444444 0.55555556 0.07762591 Cu + atom_frac 0.88892221 0.61112778 0.15511350 Cu + atom_frac 0.83333813 0.49999294 0.11640123 Cu + atom_frac 0.94447175 0.55557154 0.13574688 Cu + atom_frac 0.88893598 0.61123840 0.21325376 Cu + atom_frac 0.83336519 0.50003946 0.17447566 Cu + atom_frac 0.94447362 0.55561252 0.19386994 Cu + atom_frac 0.88893170 0.61138588 0.27125458 Cu + atom_frac 0.83335661 0.50009743 0.23258516 Cu + atom_frac 0.94443889 0.55569335 0.25185814 Cu + atom_frac 0.88888889 0.77777778 0.03881295 Cu + atom_frac 0.94444444 0.72222222 0.01940648 Cu + atom_frac 0.88887333 0.77774673 0.09700695 Cu + atom_frac 0.83333333 0.66666667 0.05821943 Cu + atom_frac 0.94444444 0.72222222 0.07762591 Cu + atom_frac 0.88890106 0.77780257 0.15509896 Cu + atom_frac 0.83331961 0.66663938 0.11639441 Cu + atom_frac 0.94446496 0.72222946 0.13573362 Cu + atom_frac 0.88889415 0.77778973 0.21321389 Cu + atom_frac 0.83333892 0.66667860 0.17444986 Cu + atom_frac 0.94447939 0.72225724 0.19383386 Cu + atom_frac 0.88944621 0.77888898 0.27148050 Cu + atom_frac 0.83347058 0.66694292 0.23260782 Cu + atom_frac 0.94448364 0.72274925 0.25192725 Cu + atom_frac 0.88888889 0.94444444 0.03881295 Cu + atom_frac 0.94444444 0.88888889 0.01940648 Cu + atom_frac 0.88884760 0.94442392 0.09700284 Cu + atom_frac 0.83333333 0.83333333 0.05821943 Cu + atom_frac 0.94444444 0.88888889 0.07762591 Cu + atom_frac 0.88888280 0.94444442 0.15508851 Cu + atom_frac 0.83330774 0.83331167 0.11638499 Cu + atom_frac 0.94443925 0.88887881 0.13571814 Cu + atom_frac 0.88880456 0.94441319 0.21319201 Cu + atom_frac 0.83333086 0.83334842 0.17443565 Cu + atom_frac 0.94444290 0.88888671 0.19381841 Cu + atom_frac 0.88849210 0.94425662 0.27124607 Cu + atom_frac 0.83318859 0.83330104 0.23253140 Cu + atom_frac 0.94447704 0.88895523 0.25170471 Cu + atom_frac 0.00001919 0.00002839 0.28942383 Cu + atom_frac 0.00001527 0.00003079 0.31724521 O + atom_frac 0.00001852 0.00003293 0.30656049 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 142754.320 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5539 + | Number of centers in hartree multipole : 3541 + | Number of centers in electron density summation: 3047 + | Number of centers in basis integrals : 3177 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3047 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109904566 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165694 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 69.787 + | Standard deviation of batch sizes: 21.633 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 36770.34 kbyte instead of 80746.63 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8189785 + | Numerical average free-atom electrostatic potential : -6.17406956 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031958046 + | Charge integration error : 0.0031958046 + | Normalization factor for density and gradient : 0.9999997820 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031958046 + | Charge integration error : 0.0031958046 + | Normalization factor for density and gradient : 0.9999997820 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2067 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7818028 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9595.269 s, elapsed 12979.221 s + | Time get_set_sparse_local_matrix_scalapack: 1.178790 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.076 s + Finished Gram-Schmidt orthonormalization + | Time : 9.497 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.565 s 77.571 s + | Boundary condition initialization : 2.686 s 2.680 s + | Integration : 39.109 s 38.598 s + | Grid partitioning : 9.612 s 9.610 s + | Preloading free-atom quantities on grid : 7.673 s 7.674 s + | Free-atom superposition energy : 0.523 s 0.523 s + | K.-S. eigenvector reorthonormalization : 9.543 s 9.500 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.457 s + | Time get_set_full_local_matrix_scalapack: 1.840119 s + Time summed over all CPUs for getting density from density matrix: real work 17939.166 s, elapsed 26130.232 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = -5.456968E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.004 s 56.006 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 143007.900 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : -0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.420503E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148119E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.420602E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.01154796 eV/Angstrom + | Dipole correction potential jump : -1.23554516 eV + Time summed over all CPUs for potential: real work 4261.962 s, elapsed 18144.085 s + | RMS charge density error from multipole expansion : 0.436154E-01 + | Average real-space part of the electrostatic potential : -0.24502441 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.058 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11659.258 s, elapsed 14279.713 s + | Time get_set_full_local_matrix_scalapack: 1.606144 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap 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24.63511 + 10005 0.00000 0.905470 24.63908 + 10006 0.00000 0.905601 24.64265 + 10007 0.00000 0.905877 24.65016 + 10008 0.00000 0.906066 24.65531 + 10009 0.00000 0.906087 24.65589 + 10010 0.00000 0.906527 24.66785 + 10011 0.00000 0.906710 24.67283 + 10012 0.00000 0.906989 24.68044 + 10013 0.00000 0.907132 24.68433 + 10014 0.00000 0.907245 24.68740 + 10015 0.00000 0.907334 24.68981 + 10016 0.00000 0.907339 24.68996 + 10017 0.00000 0.907573 24.69631 + 10018 0.00000 0.907592 24.69685 + 10019 0.00000 0.907650 24.69842 + 10020 0.00000 0.907659 24.69865 + 10021 0.00000 0.907855 24.70400 + 10022 0.00000 0.908080 24.71011 + 10023 0.00000 0.908630 24.72507 + 10024 0.00000 0.909242 24.74174 + 10025 0.00000 0.909274 24.74262 + 10026 0.00000 0.909923 24.76028 + 10027 0.00000 0.910086 24.76469 + 10028 0.00000 0.910091 24.76483 + 10029 0.00000 0.910430 24.77405 + 10030 0.00000 0.910579 24.77812 + 10031 0.00000 0.911133 24.79319 + 10032 0.00000 0.911287 24.79739 + 10033 0.00000 0.912019 24.81730 + 10034 0.00000 0.912194 24.82206 + 10035 0.00000 0.912320 24.82548 + 10036 0.00000 0.913111 24.84702 + 10037 0.00000 0.913117 24.84717 + 10038 0.00000 0.913465 24.85666 + 10039 0.00000 0.913710 24.86332 + 10040 0.00000 0.913780 24.86522 + 10041 0.00000 0.913896 24.86837 + 10042 0.00000 0.914331 24.88020 + 10043 0.00000 0.914986 24.89804 + 10044 0.00000 0.915155 24.90263 + 10045 0.00000 0.915275 24.90590 + 10046 0.00000 0.915281 24.90606 + 10047 0.00000 0.915909 24.92316 + 10048 0.00000 0.916032 24.92650 + 10049 0.00000 0.916279 24.93323 + 10050 0.00000 0.916504 24.93935 + 10051 0.00000 0.916537 24.94024 + 10052 0.00000 0.916828 24.94816 + 10053 0.00000 0.917463 24.96543 + 10054 0.00000 0.917561 24.96810 + 10055 0.00000 0.918908 25.00475 + 10056 0.00000 0.920628 25.05157 + 10057 0.00000 0.920794 25.05608 + 10058 0.00000 0.921415 25.07297 + 10059 0.00000 0.921898 25.08611 + 10060 0.00000 0.922007 25.08908 + 10061 0.00000 0.922418 25.10028 + 10062 0.00000 0.922852 25.11208 + 10063 0.00000 0.923128 25.11958 + 10064 0.00000 0.923558 25.13130 + 10065 0.00000 0.924649 25.16097 + 10066 0.00000 0.924657 25.16120 + 10067 0.00000 0.925824 25.19294 + 10068 0.00000 0.925992 25.19754 + 10069 0.00000 0.926582 25.21357 + 10070 0.00000 0.926767 25.21860 + 10071 0.00000 0.927373 25.23510 + 10072 0.00000 0.927469 25.23772 + 10073 0.00000 0.927645 25.24250 + 10074 0.00000 0.927778 25.24612 + 10075 0.00000 0.927918 25.24992 + 10076 0.00000 0.927955 25.25093 + 10077 0.00000 0.927970 25.25135 + 10078 0.00000 0.927974 25.25145 + 10079 0.00000 0.927985 25.25175 + 10080 0.00000 0.928001 25.25220 + 10081 0.00000 0.928213 25.25796 + 10082 0.00000 0.928421 25.26362 + 10083 0.00000 0.928655 25.26999 + 10084 0.00000 0.928914 25.27702 + 10085 0.00000 0.929155 25.28359 + 10086 0.00000 0.930253 25.31348 + 10087 0.00000 0.930535 25.32114 + 10088 0.00000 0.930733 25.32654 + 10089 0.00000 0.931023 25.33443 + 10090 0.00000 0.931439 25.34574 + 10091 0.00000 0.931498 25.34735 + 10092 0.00000 0.931754 25.35432 + 10093 0.00000 0.931776 25.35492 + 10094 0.00000 0.932154 25.36519 + 10095 0.00000 0.932156 25.36526 + 10096 0.00000 0.932164 25.36549 + 10097 0.00000 0.932171 25.36568 + 10098 0.00000 0.932178 25.36586 + 10099 0.00000 0.932192 25.36625 + 10100 0.00000 0.932323 25.36979 + 10101 0.00000 0.932884 25.38506 + 10102 0.00000 0.933111 25.39125 + 10103 0.00000 0.933731 25.40810 + 10104 0.00000 0.936230 25.47610 + 10105 0.00000 0.936416 25.48117 + 10106 0.00000 0.936560 25.48511 + 10107 0.00000 0.937912 25.52188 + 10108 0.00000 0.937920 25.52209 + 10109 0.00000 0.938234 25.53064 + 10110 0.00000 0.938281 25.53193 + 10111 0.00000 0.938837 25.54707 + 10112 0.00000 0.938886 25.54840 + 10113 0.00000 0.938984 25.55106 + 10114 0.00000 0.939090 25.55394 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90771778 eV (relative to internal zero) + | Occupation number: 1.00415931 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.90339510 eV (relative to internal zero) + | Occupation number: 0.54444403 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00432268 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00648514 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.83568218 eV + | Potential vacuum level, "lower" slab surface: 0.39986297 eV + | Work function ("upper" slab surface) : 4.07199873 eV + | Work function ("lower" slab surface) : 5.30754389 eV + | VBM (reference: upper vacuum level) : 4.07203559 eV + | CBM (reference: upper vacuum level) : 4.06771291 eV + + Total energy components: + | Sum of eigenvalues : -488680.36695044 Ha -13297669.36268955 eV + | XC energy correction : -34229.93604613 Ha -931443.95116173 eV + | XC potential correction : 44480.49459601 Ha 1210375.84120233 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 925.11618338 Ha 25173.69217320 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00029187 Ha -0.00794212 eV + | --------------------------- + | Total energy : -839809.85341461 Ha -22852388.82815366 eV + | Total energy, T -> 0 : -839809.85370648 Ha -22852388.83609578 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.85399835 Ha -22852388.84403791 eV + + Derived energy quantities: + | Kinetic energy : 852328.70939565 Ha 23193044.23175373 eV + | Electrostatic energy : -1657908.62676413 Ha -45113989.10874566 eV + | Energy correction for multipole + | error in Hartree potential : -0.08169185 Ha -2.22294841 eV + | Sum of eigenvalues per atom : -26228.14469958 eV + | Total energy (T->0) per atom : -45073.74523885 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74525451 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.276 s + | Time get_set_full_local_matrix_scalapack: 1.960523 s + Time summed over all CPUs for getting density from density matrix: real work 18184.566 s, elapsed 19985.251 s + Integration grid: deviation in total charge ( - N_e) = 1.364242E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1889E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 165.944 s 165.956 s + | Charge density update : 43.841 s 43.844 s + | Density mixing & preconditioning : 0.004 s 0.004 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 35.613 s 35.615 s + | Integration : 27.996 s 27.998 s + | Solution of K.-S. eqns. : 58.325 s 58.331 s + | Total energy evaluation : 0.030 s 0.001 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.967 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 143253.905 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9988265994 + | Charge integration error : -0.0011734006 + | Normalization factor for density and gradient : 1.0000000800 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.412899E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148162E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.412650E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.04469557 eV/Angstrom + | Dipole correction potential jump : 4.78209143 eV + Time summed over all CPUs for potential: real work 4138.165 s, elapsed 4359.566 s + | RMS charge density error from multipole expansion : 0.435456E-01 + | Average real-space part of the electrostatic potential : -0.24526755 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11855.410 s, elapsed 12711.440 s + | Time get_set_full_local_matrix_scalapack: 1.956914 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.543 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.46916504 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.47040335 eV (relative to internal zero) + | Occupation number: 1.13901749 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.46880935 eV (relative to internal zero) + | Occupation number: 0.95988269 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00159399 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00390515 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488807.55543342 Ha -13301130.33740394 eV + | XC energy correction : -34229.73193471 Ha -931438.39700720 eV + | XC potential correction : 44480.22770512 Ha 1210368.57873166 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 1043.57507515 Ha 28397.12262459 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00041011 Ha -0.01115959 eV + | --------------------------- + | Total energy : -839818.64578529 Ha -22852628.08073280 eV + | Total energy, T -> 0 : -839818.64619540 Ha -22852628.09189239 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839818.64660550 Ha -22852628.10305198 eV + + Derived energy quantities: + | Kinetic energy : 852317.84095448 Ha 23192748.48642230 eV + | Electrostatic energy : -1657906.75480507 Ha -45113938.17014790 eV + | Energy correction for multipole + | error in Hartree potential : -0.08160672 Ha -2.22063181 eV + | Sum of eigenvalues per atom : -26234.97107969 eV + | Total energy (T->0) per atom : -45074.21714377 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45074.21716578 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.916741 s + Time summed over all CPUs for getting density from density matrix: real work 18186.420 s, elapsed 19953.840 s + Integration grid: deviation in total charge ( - N_e) = 1.491571E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1167E+01 + | Change of sum of eigenvalues : -0.3461E+04 eV + | Change of total energy : -0.2393E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.656 s 119.620 s + | Charge density update : 43.739 s 43.741 s + | Density mixing & preconditioning : 7.904 s 7.858 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.623 s 8.623 s + | Integration : 24.929 s 24.931 s + | Solution of K.-S. eqns. : 34.323 s 34.326 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 143453.574 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0025623203 + | Charge integration error : 0.0025623203 + | Normalization factor for density and gradient : 0.9999998252 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.435195E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148278E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.434298E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02470089 eV/Angstrom + | Dipole correction potential jump : 2.64281034 eV + Time summed over all CPUs for potential: real work 4137.427 s, elapsed 4361.269 s + | RMS charge density error from multipole expansion : 0.435517E-01 + | Average real-space part of the electrostatic potential : -0.24538842 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11857.200 s, elapsed 12698.664 s + | Time get_set_full_local_matrix_scalapack: 1.946420 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.976 s + Finished solving standard eigenproblem + | Time : 21.655 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96780713 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96888292 eV (relative to internal zero) + | Occupation number: 1.12092402 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96440684 eV (relative to internal zero) + | Occupation number: 0.63060679 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00447608 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488744.79793446 Ha -13299422.61896929 eV + | XC energy correction : -34229.64269598 Ha -931435.96869782 eV + | XC potential correction : 44480.11109657 Ha 1210365.40565142 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 987.74490788 Ha 26877.90647621 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00019823 Ha -0.00539405 eV + | --------------------------- + | Total energy : -839811.74582342 Ha -22852440.32321739 eV + | Total energy, T -> 0 : -839811.74602165 Ha -22852440.32861144 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839811.74621988 Ha -22852440.33400548 eV + + Derived energy quantities: + | Kinetic energy : 852323.77534783 Ha 23192909.96948129 eV + | Electrostatic energy : -1657905.87847527 Ha -45113914.32400086 eV + | Energy correction for multipole + | error in Hartree potential : -0.08154365 Ha -2.21891564 eV + | Sum of eigenvalues per atom : -26231.60279876 eV + | Total energy (T->0) per atom : -45073.84680199 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.84681263 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.934450 s + Time summed over all CPUs for getting density from density matrix: real work 18183.723 s, elapsed 19941.492 s + Integration grid: deviation in total charge ( - N_e) = 1.346052E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6387E+01 + | Change of sum of eigenvalues : 0.1708E+04 eV + | Change of total energy : 0.1878E+03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.742 s 119.708 s + | Charge density update : 43.734 s 43.736 s + | Density mixing & preconditioning : 7.911 s 7.866 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.625 s 8.625 s + | Integration : 24.904 s 24.905 s + | Solution of K.-S. eqns. : 34.427 s 34.433 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 143653.333 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9996315919 + | Charge integration error : -0.0003684081 + | Normalization factor for density and gradient : 1.0000000251 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.282408E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148278E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.282880E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.01208341 eV/Angstrom + | Dipole correction potential jump : 1.29283418 eV + Time summed over all CPUs for potential: real work 4137.211 s, elapsed 4363.896 s + | RMS charge density error from multipole expansion : 0.435306E-01 + | Average real-space part of the electrostatic potential : -0.24538341 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11856.770 s, elapsed 12696.088 s + | Time get_set_full_local_matrix_scalapack: 1.973597 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.946 s + Finished solving standard eigenproblem + | Time : 21.707 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.05298285 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.05410820 eV (relative to internal zero) + | Occupation number: 1.12644810 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.04977585 eV (relative to internal zero) + | Occupation number: 0.65016099 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00433235 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00454401 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488761.49898853 Ha -13299877.07777312 eV + | XC energy correction : -34229.62731616 Ha -931435.55019177 eV + | XC potential correction : 44480.09095303 Ha 1210364.85751787 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 1006.45871289 Ha 27387.13501992 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017696 Ha -0.00481538 eV + | --------------------------- + | Total energy : -839809.73783620 Ha -22852385.68310500 eV + | Total energy, T -> 0 : -839809.73801316 Ha -22852385.68792038 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.73819012 Ha -22852385.69273576 eV + + Derived energy quantities: + | Kinetic energy : 852325.61683131 Ha 23192960.07879648 eV + | Electrostatic energy : -1657905.72735135 Ha -45113910.21170971 eV + | Energy correction for multipole + | error in Hartree potential : -0.08151822 Ha -2.21822370 eV + | Sum of eigenvalues per atom : -26232.49916721 eV + | Total energy (T->0) per atom : -45073.73902943 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.73903893 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.922081 s + Time summed over all CPUs for getting density from density matrix: real work 18187.135 s, elapsed 19930.759 s + Integration grid: deviation in total charge ( - N_e) = 1.564331E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2147E+01 + | Change of sum of eigenvalues : -0.4545E+03 eV + | Change of total energy : 0.5464E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.746 s 119.707 s + | Charge density update : 43.704 s 43.707 s + | Density mixing & preconditioning : 7.901 s 7.853 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.630 s 8.631 s + | Integration : 24.899 s 24.900 s + | Solution of K.-S. eqns. : 34.467 s 34.471 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 143853.091 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9913170917 + | Charge integration error : -0.0086829083 + | Normalization factor for density and gradient : 1.0000005923 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.196548E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148076E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.197471E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00977934 eV/Angstrom + | Dipole correction potential jump : 1.04631604 eV + Time summed over all CPUs for potential: real work 4137.226 s, elapsed 4360.628 s + | RMS charge density error from multipole expansion : 0.434414E-01 + | Average real-space part of the electrostatic potential : -0.24539235 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11856.407 s, elapsed 12695.179 s + | Time get_set_full_local_matrix_scalapack: 1.997505 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.949 s + Finished solving standard eigenproblem + | Time : 21.628 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.05652580 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.05985169 eV (relative to internal zero) + | Occupation number: 1.36189630 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.05633969 eV (relative to internal zero) + | Occupation number: 0.97900220 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00351200 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488748.12871879 Ha -13299513.25422255 eV + | XC energy correction : -34229.61498225 Ha -931435.21456897 eV + | XC potential correction : 44480.07496426 Ha 1210364.42244120 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 993.42201964 Ha 27032.38854716 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00029497 Ha -0.00802655 eV + | --------------------------- + | Total energy : -839809.40791458 Ha -22852376.70548106 eV + | Total energy, T -> 0 : -839809.40820955 Ha -22852376.71350762 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.40850452 Ha -22852376.72153417 eV + + Derived energy quantities: + | Kinetic energy : 852326.12138045 Ha 23192973.80827710 eV + | Electrostatic energy : -1657905.91431278 Ha -45113915.29918920 eV + | Energy correction for multipole + | error in Hartree potential : -0.08197237 Ha -2.23058160 eV + | Sum of eigenvalues per atom : -26231.78156651 eV + | Total energy (T->0) per atom : -45073.72132842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72134425 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.954162 s + Time summed over all CPUs for getting density from density matrix: real work 18192.488 s, elapsed 19979.403 s + Integration grid: deviation in total charge ( - N_e) = 1.527951E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1383E+01 + | Change of sum of eigenvalues : 0.3638E+03 eV + | Change of total energy : 0.8978E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.862 s 119.824 s + | Charge density update : 43.834 s 43.836 s + | Density mixing & preconditioning : 7.897 s 7.850 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.648 s 8.649 s + | Integration : 24.898 s 24.899 s + | Solution of K.-S. eqns. : 34.435 s 34.443 s + | Total energy evaluation : 0.004 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 144052.965 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9685253287 + | Charge integration error : -0.0314746713 + | Normalization factor for density and gradient : 1.0000021471 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.322574E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147655E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.322929E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00465231 eV/Angstrom + | Dipole correction potential jump : 0.49776225 eV + Time summed over all CPUs for potential: real work 4138.492 s, elapsed 4362.638 s + | RMS charge density error from multipole expansion : 0.431287E-01 + | Average real-space part of the electrostatic potential : -0.24543320 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11856.562 s, elapsed 12686.927 s + | Time get_set_full_local_matrix_scalapack: 1.982016 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.956 s + Finished solving standard eigenproblem + | Time : 21.540 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98295691 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98827662 eV (relative to internal zero) + | Occupation number: 1.54814153 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96919647 eV (relative to internal zero) + | Occupation number: 0.05165235 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01908015 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02520734 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488686.45265245 Ha -13297834.96306690 eV + | XC energy correction : -34229.54196744 Ha -931433.22773482 eV + | XC potential correction : 44479.97981348 Ha 1210361.83325692 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 932.24330197 Ha 25367.63093740 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011303 Ha -0.00307573 eV + | --------------------------- + | Total energy : -839808.93270187 Ha -22852363.77428530 eV + | Total energy, T -> 0 : -839808.93281490 Ha -22852363.77736103 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.93292794 Ha -22852363.78043677 eV + + Derived energy quantities: + | Kinetic energy : 852326.81582279 Ha 23192992.70501462 eV + | Electrostatic energy : -1657906.20655723 Ha -45113923.25156510 eV + | Energy correction for multipole + | error in Hartree potential : -0.08350287 Ha -2.27222863 eV + | Sum of eigenvalues per atom : -26228.47132755 eV + | Total energy (T->0) per atom : -45073.69581334 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69581940 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.921876 s + Time summed over all CPUs for getting density from density matrix: real work 18187.461 s, elapsed 19940.170 s + Integration grid: deviation in total charge ( - N_e) = 1.891749E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1211E+01 + | Change of sum of eigenvalues : 0.1678E+04 eV + | Change of total energy : 0.1293E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.611 s 119.574 s + | Charge density update : 43.722 s 43.724 s + | Density mixing & preconditioning : 7.896 s 7.850 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.646 s 8.647 s + | Integration : 24.881 s 24.883 s + | Solution of K.-S. eqns. : 34.325 s 34.329 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 144252.589 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9697248120 + | Charge integration error : -0.0302751880 + | Normalization factor for density and gradient : 1.0000020653 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.321855E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147464E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.322035E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00190952 eV/Angstrom + | Dipole correction potential jump : -0.20430447 eV + Time summed over all CPUs for potential: real work 4138.566 s, elapsed 4356.520 s + | RMS charge density error from multipole expansion : 0.428332E-01 + | Average real-space part of the electrostatic potential : -0.24555589 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11856.244 s, elapsed 12694.581 s + | Time get_set_full_local_matrix_scalapack: 1.942309 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.946 s + Finished solving standard eigenproblem + | Time : 21.569 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.89874457 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90081032 eV (relative to internal zero) + | Occupation number: 1.22982194 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89371910 eV (relative to internal zero) + | Occupation number: 0.47726504 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00709122 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488646.14257418 Ha -13296738.07002793 eV + | XC energy correction : -34229.37068413 Ha -931428.56687881 eV + | XC potential correction : 44479.75579787 Ha 1210355.73748182 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 892.18621976 Ha 24277.62227159 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018824 Ha -0.00512235 eV + | --------------------------- + | Total energy : -839808.73243812 Ha -22852358.32483123 eV + | Total energy, T -> 0 : -839808.73262636 Ha -22852358.32995358 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.73281460 Ha -22852358.33507594 eV + + Derived energy quantities: + | Kinetic energy : 852325.94156363 Ha 23192968.91521258 eV + | Electrostatic energy : -1657905.30331762 Ha -45113898.67316500 eV + | Energy correction for multipole + | error in Hartree potential : -0.08480858 Ha -2.30775880 eV + | Sum of eigenvalues per atom : -26226.30783043 eV + | Total energy (T->0) per atom : -45073.68506894 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68507905 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.909775 s + Time summed over all CPUs for getting density from density matrix: real work 18191.121 s, elapsed 19973.481 s + Integration grid: deviation in total charge ( - N_e) = 2.110028E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8248E+00 + | Change of sum of eigenvalues : 0.1097E+04 eV + | Change of total energy : 0.5449E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.624 s 119.586 s + | Charge density update : 43.770 s 43.772 s + | Density mixing & preconditioning : 7.899 s 7.853 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.617 s 8.617 s + | Integration : 24.896 s 24.897 s + | Solution of K.-S. eqns. : 34.302 s 34.305 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 144452.225 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9902717503 + | Charge integration error : -0.0097282497 + | Normalization factor for density and gradient : 1.0000006636 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.263723E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147278E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.263448E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00207039 eV/Angstrom + | Dipole correction potential jump : 0.22151605 eV + Time summed over all CPUs for potential: real work 4137.542 s, elapsed 4364.338 s + | RMS charge density error from multipole expansion : 0.426723E-01 + | Average real-space part of the electrostatic potential : -0.24578408 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11856.718 s, elapsed 12689.776 s + | Time get_set_full_local_matrix_scalapack: 1.954190 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.009 s + Finished solving standard eigenproblem + | Time : 21.650 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.83973483 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.83997450 eV (relative to internal zero) + | Occupation number: 1.02703932 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.83708124 eV (relative to internal zero) + | Occupation number: 0.70745694 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00289326 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00600103 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488627.55370008 Ha -13296232.24102726 eV + | XC energy correction : -34229.12787213 Ha -931421.95962821 eV + | XC potential correction : 44479.43791025 Ha 1210347.08731960 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 873.57287755 Ha 23771.12745972 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00036114 Ha -0.00982707 eV + | --------------------------- + | Total energy : -839808.83198185 Ha -22852361.03355405 eV + | Total energy, T -> 0 : -839808.83234299 Ha -22852361.04338112 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.83270413 Ha -22852361.05320819 eV + + Derived energy quantities: + | Kinetic energy : 852323.08380524 Ha 23192891.15165016 eV + | Electrostatic energy : -1657902.78791496 Ha -45113830.22557600 eV + | Energy correction for multipole + | error in Hartree potential : -0.08537368 Ha -2.32313611 eV + | Sum of eigenvalues per atom : -26225.31014009 eV + | Total energy (T->0) per atom : -45073.69042087 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69044025 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.946158 s + Time summed over all CPUs for getting density from density matrix: real work 18190.717 s, elapsed 19946.902 s + Integration grid: deviation in total charge ( - N_e) = 1.946319E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5211E+00 + | Change of sum of eigenvalues : 0.5058E+03 eV + | Change of total energy : -0.2709E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.805 s 119.767 s + | Charge density update : 43.757 s 43.760 s + | Density mixing & preconditioning : 7.900 s 7.854 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.648 s 8.648 s + | Integration : 24.887 s 24.888 s + | Solution of K.-S. eqns. : 34.473 s 34.476 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 144652.040 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0022059230 + | Charge integration error : 0.0022059230 + | Normalization factor for density and gradient : 0.9999998495 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.247602E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147219E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.247028E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00107473 eV/Angstrom + | Dipole correction potential jump : -0.11498829 eV + Time summed over all CPUs for potential: real work 4137.529 s, elapsed 4363.515 s + | RMS charge density error from multipole expansion : 0.425933E-01 + | Average real-space part of the electrostatic potential : -0.24593949 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11857.177 s, elapsed 12686.257 s + | Time get_set_full_local_matrix_scalapack: 1.932184 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.974 s + Finished solving standard eigenproblem + | Time : 21.689 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.89922232 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90395580 eV (relative to internal zero) + | Occupation number: 1.49676962 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.88341668 eV (relative to internal zero) + | Occupation number: 0.02540064 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02053912 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02148288 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488643.54962836 Ha -13296667.51238217 eV + | XC energy correction : -34228.93563441 Ha -931416.72857366 eV + | XC potential correction : 44479.18586726 Ha 1210340.22888104 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 889.77090040 Ha 24211.89808767 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011799 Ha -0.00321055 eV + | --------------------------- + | Total energy : -839808.68969254 Ha -22852357.16166503 eV + | Total energy, T -> 0 : -839808.68981053 Ha -22852357.16487557 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.68992852 Ha -22852357.16808612 eV + + Derived energy quantities: + | Kinetic energy : 852320.56520146 Ha 23192822.61695430 eV + | Electrostatic energy : -1657900.31925960 Ha -45113763.05004566 eV + | Energy correction for multipole + | error in Hartree potential : -0.08528217 Ha -2.32064593 eV + | Sum of eigenvalues per atom : -26226.16866348 eV + | Total energy (T->0) per atom : -45073.68277096 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68277729 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.264 s + | Time get_set_full_local_matrix_scalapack: 1.927505 s + Time summed over all CPUs for getting density from density matrix: real work 18188.892 s, elapsed 19920.705 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6193E+00 + | Change of sum of eigenvalues : -0.4353E+03 eV + | Change of total energy : 0.3872E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.642 s 119.612 s + | Charge density update : 43.667 s 43.672 s + | Density mixing & preconditioning : 7.887 s 7.843 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.634 s 8.635 s + | Integration : 24.880 s 24.881 s + | Solution of K.-S. eqns. : 34.435 s 34.440 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 144851.701 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0007586424 + | Charge integration error : 0.0007586424 + | Normalization factor for density and gradient : 0.9999999482 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.248376E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147116E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.245670E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00427562 eV/Angstrom + | Dipole correction potential jump : -0.45745936 eV + Time summed over all CPUs for potential: real work 4137.444 s, elapsed 4360.167 s + | RMS charge density error from multipole expansion : 0.425344E-01 + | Average real-space part of the electrostatic potential : -0.24604901 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11857.527 s, elapsed 12687.833 s + | Time get_set_full_local_matrix_scalapack: 1.974439 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.956 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.129 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92307105 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92316298 eV (relative to internal zero) + | Occupation number: 1.01037247 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91940617 eV (relative to internal zero) + | Occupation number: 0.60425491 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00375680 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00745066 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488667.16523314 Ha -13297310.12568396 eV + | XC energy correction : -34228.79616666 Ha -931412.93346313 eV + | XC potential correction : 44479.00291598 Ha 1210335.25052343 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 913.44933861 Ha 24856.22117413 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015277 Ha -0.00415696 eV + | --------------------------- + | Total energy : -839808.67034264 Ha -22852356.63512743 eV + | Total energy, T -> 0 : -839808.67049541 Ha -22852356.63928439 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67064817 Ha -22852356.64344135 eV + + Derived energy quantities: + | Kinetic energy : 852318.65449573 Ha 23192770.62400607 eV + | Electrostatic energy : -1657898.52867172 Ha -45113714.32567037 eV + | Energy correction for multipole + | error in Hartree potential : -0.08524117 Ha -2.31953022 eV + | Sum of eigenvalues per atom : -26227.43614533 eV + | Total energy (T->0) per atom : -45073.68173429 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68174249 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.987070 s + Time summed over all CPUs for getting density from density matrix: real work 18192.622 s, elapsed 19971.159 s + Integration grid: deviation in total charge ( - N_e) = 2.128218E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3497E+00 + | Change of sum of eigenvalues : -0.6426E+03 eV + | Change of total energy : 0.5265E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.764 s 119.736 s + | Charge density update : 43.840 s 43.844 s + | Density mixing & preconditioning : 7.901 s 7.856 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.623 s 8.624 s + | Integration : 24.882 s 24.884 s + | Solution of K.-S. eqns. : 34.380 s 34.387 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 145051.485 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0046442087 + | Charge integration error : 0.0046442087 + | Normalization factor for density and gradient : 0.9999996832 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.178453E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147023E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.178085E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00268023 eV/Angstrom + | Dipole correction potential jump : -0.28676487 eV + Time summed over all CPUs for potential: real work 4138.020 s, elapsed 4359.769 s + | RMS charge density error from multipole expansion : 0.425115E-01 + | Average real-space part of the electrostatic potential : -0.24614732 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11857.364 s, elapsed 12679.165 s + | Time get_set_full_local_matrix_scalapack: 1.937906 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.943 s + Finished solving standard eigenproblem + | Time : 21.581 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93061704 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93187713 eV (relative to internal zero) + | Occupation number: 1.14143734 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92626779 eV (relative to internal zero) + | Occupation number: 0.53850413 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00560934 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00873697 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488673.35610219 Ha -13297478.58780205 eV + | XC energy correction : -34228.69029096 Ha -931410.05243886 eV + | XC potential correction : 44478.86406302 Ha 1210331.47214208 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 919.68555363 Ha 25025.91721895 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00019055 Ha -0.00518518 eV + | --------------------------- + | Total energy : -839808.65797394 Ha -22852356.29855778 eV + | Total energy, T -> 0 : -839808.65816449 Ha -22852356.30374297 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65835504 Ha -22852356.30892815 eV + + Derived energy quantities: + | Kinetic energy : 852317.07456112 Ha 23192727.63179769 eV + | Electrostatic energy : -1657897.04224409 Ha -45113673.87791661 eV + | Energy correction for multipole + | error in Hartree potential : -0.08513404 Ha -2.31661500 eV + | Sum of eigenvalues per atom : -26227.76841776 eV + | Total energy (T->0) per atom : -45073.68107247 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68108270 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.345 s + | Time get_set_full_local_matrix_scalapack: 1.867475 s + Time summed over all CPUs for getting density from density matrix: real work 18185.403 s, elapsed 19953.157 s + Integration grid: deviation in total charge ( - N_e) = 2.182787E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3027E+00 + | Change of sum of eigenvalues : -0.1685E+03 eV + | Change of total energy : 0.3366E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.620 s 119.590 s + | Charge density update : 43.756 s 43.759 s + | Density mixing & preconditioning : 7.908 s 7.865 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.643 s 8.645 s + | Integration : 24.865 s 24.867 s + | Solution of K.-S. eqns. : 34.307 s 34.312 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 145251.123 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0030814077 + | Charge integration error : 0.0030814077 + | Normalization factor for density and gradient : 0.9999997898 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.388075E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147035E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.388090E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144104 eV/Angstrom + | Dipole correction potential jump : -0.15418059 eV + Time summed over all CPUs for potential: real work 4138.074 s, elapsed 4361.564 s + | RMS charge density error from multipole expansion : 0.425203E-01 + | Average real-space part of the electrostatic potential : -0.24616640 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11857.377 s, elapsed 12689.636 s + | Time get_set_full_local_matrix_scalapack: 1.959983 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.962 s + Finished solving standard eigenproblem + | Time : 21.556 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92955690 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93085027 eV (relative to internal zero) + | Occupation number: 1.14513158 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92928810 eV (relative to internal zero) + | Occupation number: 0.96967718 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00156216 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00995451 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488667.79367609 Ha -13297327.22648683 eV + | XC energy correction : -34228.69009172 Ha -931410.04701727 eV + | XC potential correction : 44478.86368104 Ha 1210331.46174783 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 914.12367242 Ha 24874.57073071 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012419 Ha -0.00337949 eV + | --------------------------- + | Total energy : -839808.65761180 Ha -22852356.28870346 eV + | Total energy, T -> 0 : -839808.65773599 Ha -22852356.29208295 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65786019 Ha -22852356.29546244 eV + + Derived energy quantities: + | Kinetic energy : 852316.95918088 Ha 23192724.49214166 eV + | Electrostatic energy : -1657896.92670095 Ha -45113670.73382786 eV + | Energy correction for multipole + | error in Hartree potential : -0.08506990 Ha -2.31486967 eV + | Sum of eigenvalues per atom : -26227.46987473 eV + | Total energy (T->0) per atom : -45073.68104947 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68105614 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.909581 s + Time summed over all CPUs for getting density from density matrix: real work 18191.716 s, elapsed 19981.677 s + Integration grid: deviation in total charge ( - N_e) = 2.200977E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2944E+00 + | Change of sum of eigenvalues : 0.1514E+03 eV + | Change of total energy : 0.9854E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.674 s 119.640 s + | Charge density update : 43.787 s 43.790 s + | Density mixing & preconditioning : 7.903 s 7.859 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.626 s 8.627 s + | Integration : 24.886 s 24.887 s + | Solution of K.-S. eqns. : 34.332 s 34.338 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 145450.813 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0142091428 + | Charge integration error : 0.0142091428 + | Normalization factor for density and gradient : 0.9999990307 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.160012E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146878E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.159931E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00614653 eV/Angstrom + | Dipole correction potential jump : -0.65763318 eV + Time summed over all CPUs for potential: real work 4137.178 s, elapsed 4361.854 s + | RMS charge density error from multipole expansion : 0.424420E-01 + | Average real-space part of the electrostatic potential : -0.24655604 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11857.130 s, elapsed 12684.575 s + | Time get_set_full_local_matrix_scalapack: 1.922427 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.975 s + Finished solving standard eigenproblem + | Time : 21.719 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92357687 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92770086 eV (relative to internal zero) + | Occupation number: 1.44025522 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92051573 eV (relative to internal zero) + | Occupation number: 0.66508006 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00718513 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488671.54275120 Ha -13297429.24401117 eV + | XC energy correction : -34228.33397840 Ha -931400.35668061 eV + | XC potential correction : 44478.39595980 Ha 1210318.73440523 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 917.95871541 Ha 24978.92756021 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017397 Ha -0.00473395 eV + | --------------------------- + | Total energy : -839808.68325183 Ha -22852356.98640424 eV + | Total energy, T -> 0 : -839808.68342580 Ha -22852356.99113819 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.68359977 Ha -22852356.99587213 eV + + Derived energy quantities: + | Kinetic energy : 852311.68264975 Ha 23192580.91042440 eV + | Electrostatic energy : -1657892.03192318 Ha -45113537.54014803 eV + | Energy correction for multipole + | error in Hartree potential : -0.08483033 Ha -2.30835077 eV + | Sum of eigenvalues per atom : -26227.67109272 eV + | Total energy (T->0) per atom : -45073.68242828 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68243762 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.929686 s + Time summed over all CPUs for getting density from density matrix: real work 18191.022 s, elapsed 19943.267 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2851E+00 + | Change of sum of eigenvalues : -0.1020E+03 eV + | Change of total energy : -0.6977E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.737 s 119.703 s + | Charge density update : 43.725 s 43.727 s + | Density mixing & preconditioning : 7.907 s 7.860 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.628 s 8.628 s + | Integration : 24.877 s 24.878 s + | Solution of K.-S. eqns. : 34.463 s 34.467 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 145650.566 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0189117674 + | Charge integration error : 0.0189117674 + | Normalization factor for density and gradient : 0.9999987099 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.268973E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146579E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.269198E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00061302 eV/Angstrom + | Dipole correction potential jump : -0.06558816 eV + Time summed over all CPUs for potential: real work 4136.842 s, elapsed 4362.823 s + | RMS charge density error from multipole expansion : 0.424207E-01 + | Average real-space part of the electrostatic potential : -0.24692416 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11858.625 s, elapsed 12683.217 s + | Time get_set_full_local_matrix_scalapack: 1.985202 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.976 s + Finished solving standard eigenproblem + | Time : 21.718 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92904821 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93390896 eV (relative to internal zero) + | Occupation number: 1.50817722 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.90815030 eV (relative to internal zero) + | Occupation number: 0.00312253 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02575865 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02872142 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488664.17397779 Ha -13297228.72948464 eV + | XC energy correction : -34228.02088209 Ha -931391.83689650 eV + | XC potential correction : 44477.98497632 Ha 1210307.55097592 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 910.71051013 Ha 24781.69385946 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011285 Ha -0.00307083 eV + | --------------------------- + | Total energy : -839808.66057086 Ha -22852356.36922367 eV + | Total energy, T -> 0 : -839808.66068371 Ha -22852356.37229449 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.66079656 Ha -22852356.37536532 eV + + Derived energy quantities: + | Kinetic energy : 852306.96387773 Ha 23192452.50610453 eV + | Electrostatic energy : -1657887.60356650 Ha -45113417.03843169 eV + | Energy correction for multipole + | error in Hartree potential : -0.08453607 Ha -2.30034350 eV + | Sum of eigenvalues per atom : -26227.27560056 eV + | Total energy (T->0) per atom : -45073.68120768 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68121374 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.902719 s + Time summed over all CPUs for getting density from density matrix: real work 18190.335 s, elapsed 19930.662 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2664E+00 + | Change of sum of eigenvalues : 0.2005E+03 eV + | Change of total energy : 0.6172E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.808 s 119.772 s + | Charge density update : 43.696 s 43.698 s + | Density mixing & preconditioning : 7.931 s 7.884 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.628 s 8.629 s + | Integration : 24.873 s 24.875 s + | Solution of K.-S. eqns. : 34.538 s 34.545 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 145850.388 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0082780647 + | Charge integration error : 0.0082780647 + | Normalization factor for density and gradient : 0.9999994353 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.454410E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146496E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.454353E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00038305 eV/Angstrom + | Dipole correction potential jump : -0.04098320 eV + Time summed over all CPUs for potential: real work 4136.923 s, elapsed 4362.090 s + | RMS charge density error from multipole expansion : 0.424198E-01 + | Average real-space part of the electrostatic potential : -0.24706794 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11858.049 s, elapsed 12692.379 s + | Time get_set_full_local_matrix_scalapack: 1.926887 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.994 s + Finished solving standard eigenproblem + | Time : 21.608 s + Finished back-transformation of eigenvectors + | Time : 3.130 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95219684 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95752449 eV (relative to internal zero) + | Occupation number: 1.54881585 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93207344 eV (relative to internal zero) + | Occupation number: 0.00442889 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02545105 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02703260 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488679.50452311 Ha -13297645.89484785 eV + | XC energy correction : -34227.91902164 Ha -931389.06513265 eV + | XC potential correction : 44477.85107381 Ha 1210303.90730324 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 926.07663986 Ha 25199.82752378 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011190 Ha -0.00304505 eV + | --------------------------- + | Total energy : -839808.65702851 Ha -22852356.27283139 eV + | Total energy, T -> 0 : -839808.65714041 Ha -22852356.27587644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65725232 Ha -22852356.27892148 eV + + Derived energy quantities: + | Kinetic energy : 852305.48216397 Ha 23192412.18662171 eV + | Electrostatic energy : -1657886.22017084 Ha -45113379.39432045 eV + | Energy correction for multipole + | error in Hartree potential : -0.08433920 Ha -2.29498630 eV + | Sum of eigenvalues per atom : -26228.09841193 eV + | Total energy (T->0) per atom : -45073.68101751 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68102351 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.909545 s + Time summed over all CPUs for getting density from density matrix: real work 18192.705 s, elapsed 20004.645 s + Integration grid: deviation in total charge ( - N_e) = 2.219167E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2254E+00 + | Change of sum of eigenvalues : -0.4172E+03 eV + | Change of total energy : 0.9639E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.799 s 119.764 s + | Charge density update : 43.835 s 43.837 s + | Density mixing & preconditioning : 7.899 s 7.853 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.627 s 8.628 s + | Integration : 24.892 s 24.893 s + | Solution of K.-S. eqns. : 34.407 s 34.411 s + | Total energy evaluation : 0.004 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 150050.203 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0113229058 + | Charge integration error : 0.0113229058 + | Normalization factor for density and gradient : 0.9999992276 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.339428E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146385E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.339630E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00223448 eV/Angstrom + | Dipole correction potential jump : -0.23907245 eV + Time summed over all CPUs for potential: real work 4136.546 s, elapsed 4362.568 s + | RMS charge density error from multipole expansion : 0.424244E-01 + | Average real-space part of the electrostatic potential : -0.24722639 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11858.432 s, elapsed 12685.760 s + | Time get_set_full_local_matrix_scalapack: 1.909582 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.020 s + Finished solving standard eigenproblem + | Time : 21.598 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94008870 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97038863 eV (relative to internal zero) + | Occupation number: 1.99998173 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93994305 eV (relative to internal zero) + | Occupation number: 0.98356663 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03044557 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488682.58252265 Ha -13297729.65147674 eV + | XC energy correction : -34227.81288445 Ha -931386.17699272 eV + | XC potential correction : 44477.71138618 Ha 1210300.10620934 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 929.21452619 Ha 25285.21375524 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014776 Ha -0.00402069 eV + | --------------------------- + | Total energy : -839808.63069216 Ha -22852355.55618277 eV + | Total energy, T -> 0 : -839808.63083991 Ha -22852355.56020346 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63098767 Ha -22852355.56422416 eV + + Derived energy quantities: + | Kinetic energy : 852303.85852105 Ha 23192368.00504994 eV + | Electrostatic energy : -1657884.67632876 Ha -45113337.38424000 eV + | Energy correction for multipole + | error in Hartree potential : -0.08411141 Ha -2.28878794 eV + | Sum of eigenvalues per atom : -26228.26361238 eV + | Total energy (T->0) per atom : -45073.67960592 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67961385 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.887355 s + Time summed over all CPUs for getting density from density matrix: real work 18191.860 s, elapsed 19987.717 s + Integration grid: deviation in total charge ( - N_e) = 2.219167E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2138E+00 + | Change of sum of eigenvalues : -0.8376E+02 eV + | Change of total energy : 0.7166E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.751 s 119.713 s + | Charge density update : 43.812 s 43.814 s + | Density mixing & preconditioning : 7.895 s 7.848 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.651 s 8.651 s + | Integration : 24.879 s 24.880 s + | Solution of K.-S. eqns. : 34.374 s 34.376 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 150249.964 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0057271564 + | Charge integration error : 0.0057271564 + | Normalization factor for density and gradient : 0.9999996093 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.105778E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146286E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.105549E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00203756 eV/Angstrom + | Dipole correction potential jump : -0.21800404 eV + Time summed over all CPUs for potential: real work 4137.747 s, elapsed 4363.193 s + | RMS charge density error from multipole expansion : 0.424302E-01 + | Average real-space part of the electrostatic potential : -0.24728181 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11857.825 s, elapsed 12703.571 s + | Time get_set_full_local_matrix_scalapack: 1.931463 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.997 s + Finished solving standard eigenproblem + | Time : 21.589 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95366981 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97998105 eV (relative to internal zero) + | Occupation number: 1.99980154 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95179615 eV (relative to internal zero) + | Occupation number: 0.79102832 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02818490 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488691.40354528 Ha -13297969.68371535 eV + | XC energy correction : -34227.79421670 Ha -931385.66901743 eV + | XC potential correction : 44477.68659711 Ha 1210299.43166455 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 938.04283303 Ha 25525.44420713 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016007 Ha -0.00435563 eV + | --------------------------- + | Total energy : -839808.62952927 Ha -22852355.52453901 eV + | Total energy, T -> 0 : -839808.62968934 Ha -22852355.52889464 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62984940 Ha -22852355.53325028 eV + + Derived energy quantities: + | Kinetic energy : 852303.55435313 Ha 23192359.72821964 eV + | Electrostatic energy : -1657884.38966570 Ha -45113329.58374122 eV + | Energy correction for multipole + | error in Hartree potential : -0.08395011 Ha -2.28439877 eV + | Sum of eigenvalues per atom : -26228.73704875 eV + | Total energy (T->0) per atom : -45073.67954417 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67955276 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.917098 s + Time summed over all CPUs for getting density from density matrix: real work 18199.503 s, elapsed 20006.505 s + Integration grid: deviation in total charge ( - N_e) = 2.419256E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9911E-01 + | Change of sum of eigenvalues : -0.2400E+03 eV + | Change of total energy : 0.3164E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.779 s 119.747 s + | Charge density update : 43.870 s 43.873 s + | Density mixing & preconditioning : 7.853 s 7.808 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.630 s 8.631 s + | Integration : 24.914 s 24.915 s + | Solution of K.-S. eqns. : 34.366 s 34.372 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 150449.768 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0108698942 + | Charge integration error : 0.0108698942 + | Normalization factor for density and gradient : 0.9999992585 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.344267E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146225E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.344778E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00207556 eV/Angstrom + | Dipole correction potential jump : -0.22206903 eV + Time summed over all CPUs for potential: real work 4138.078 s, elapsed 4356.674 s + | RMS charge density error from multipole expansion : 0.424400E-01 + | Average real-space part of the electrostatic potential : -0.24738742 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.589 s, elapsed 12689.026 s + | Time get_set_full_local_matrix_scalapack: 1.948048 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.018 s + Finished solving standard eigenproblem + | Time : 21.671 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.96060003 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98623782 eV (relative to internal zero) + | Occupation number: 1.99971186 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95667693 eV (relative to internal zero) + | Occupation number: 0.57902514 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02956089 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02956294 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488697.22626937 Ha -13298128.12809925 eV + | XC energy correction : -34227.74804016 Ha -931384.41248998 eV + | XC potential correction : 44477.62548698 Ha 1210297.76877335 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 943.88290151 Ha 25684.36055604 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017583 Ha -0.00478466 eV + | --------------------------- + | Total energy : -839808.62711847 Ha -22852355.45893775 eV + | Total energy, T -> 0 : -839808.62729430 Ha -22852355.46372241 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62747013 Ha -22852355.46850708 eV + + Derived energy quantities: + | Kinetic energy : 852302.74384473 Ha 23192337.67316396 eV + | Electrostatic energy : -1657883.62292304 Ha -45113308.71961173 eV + | Energy correction for multipole + | error in Hartree potential : -0.08371690 Ha -2.27805266 eV + | Sum of eigenvalues per atom : -26229.04956233 eV + | Total energy (T->0) per atom : -45073.67941563 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67942506 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.921607 s + Time summed over all CPUs for getting density from density matrix: real work 18197.668 s, elapsed 19958.835 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9209E-01 + | Change of sum of eigenvalues : -0.1584E+03 eV + | Change of total energy : 0.6560E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.773 s 119.743 s + | Charge density update : 43.764 s 43.767 s + | Density mixing & preconditioning : 7.824 s 7.778 s + | Hartree multipole update : 0.097 s 0.098 s + | Hartree multipole summation : 8.631 s 8.631 s + | Integration : 24.892 s 24.894 s + | Solution of K.-S. eqns. : 34.510 s 34.516 s + | Total energy evaluation : 0.007 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 150649.565 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0096902984 + | Charge integration error : 0.0096902984 + | Normalization factor for density and gradient : 0.9999993390 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.206048E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146159E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.206467E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00062497 eV/Angstrom + | Dipole correction potential jump : -0.06686739 eV + Time summed over all CPUs for potential: real work 4136.607 s, elapsed 4357.315 s + | RMS charge density error from multipole expansion : 0.424508E-01 + | Average real-space part of the electrostatic potential : -0.24746919 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11858.474 s, elapsed 12687.122 s + | Time get_set_full_local_matrix_scalapack: 1.972156 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.999 s + Finished solving standard eigenproblem + | Time : 21.644 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97904935 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98189695 eV (relative to internal zero) + | Occupation number: 1.31283964 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95798595 eV (relative to internal zero) + | Occupation number: 0.00289366 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02391100 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02419162 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488698.43722553 Ha -13298161.07989299 eV + | XC energy correction : -34227.74096046 Ha -931384.21984146 eV + | XC potential correction : 44477.61560090 Ha 1210297.49975918 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 945.08779890 Ha 25717.14748220 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007299 Ha -0.00198621 eV + | --------------------------- + | Total energy : -839808.63598363 Ha -22852355.70017097 eV + | Total energy, T -> 0 : -839808.63605662 Ha -22852355.70215717 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63612961 Ha -22852355.70414338 eV + + Derived energy quantities: + | Kinetic energy : 852302.55668177 Ha 23192332.58020081 eV + | Electrostatic energy : -1657883.45170494 Ha -45113304.06053033 eV + | Energy correction for multipole + | error in Hartree potential : -0.08358885 Ha -2.27456833 eV + | Sum of eigenvalues per atom : -26229.11455600 eV + | Total energy (T->0) per atom : -45073.67988591 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67988983 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.915037 s + Time summed over all CPUs for getting density from density matrix: real work 18196.373 s, elapsed 19964.814 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7083E-01 + | Change of sum of eigenvalues : -0.3295E+02 eV + | Change of total energy : -0.2412E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.751 s 119.717 s + | Charge density update : 43.750 s 43.753 s + | Density mixing & preconditioning : 7.898 s 7.852 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.624 s 8.625 s + | Integration : 24.881 s 24.882 s + | Solution of K.-S. eqns. : 34.459 s 34.464 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 150849.330 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0165015189 + | Charge integration error : 0.0165015189 + | Normalization factor for density and gradient : 0.9999988743 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.122695E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146035E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.122365E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00301595 eV/Angstrom + | Dipole correction potential jump : -0.32268423 eV + Time summed over all CPUs for potential: real work 4136.635 s, elapsed 4358.175 s + | RMS charge density error from multipole expansion : 0.424685E-01 + | Average real-space part of the electrostatic potential : -0.24762241 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.627 s, elapsed 12679.717 s + | Time get_set_full_local_matrix_scalapack: 1.904092 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.979 s + Finished solving standard eigenproblem + | Time : 21.744 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96167771 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00062117 eV (relative to internal zero) + | Occupation number: 1.99999996 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95987212 eV (relative to internal zero) + | Occupation number: 0.79845349 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.04074906 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.04084580 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488698.74196496 Ha -13298169.37227473 eV + | XC energy correction : -34227.70641635 Ha -931383.27984829 eV + | XC potential correction : 44477.56916129 Ha 1210296.23607324 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 945.40658096 Ha 25725.82198334 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016520 Ha -0.00449532 eV + | --------------------------- + | Total energy : -839808.63383649 Ha -22852355.64174434 eV + | Total energy, T -> 0 : -839808.63400169 Ha -22852355.64623966 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63416689 Ha -22852355.65073499 eV + + Derived energy quantities: + | Kinetic energy : 852301.99416340 Ha 23192317.27329697 eV + | Electrostatic energy : -1657882.92158354 Ha -45113289.63519303 eV + | Energy correction for multipole + | error in Hartree potential : -0.08338281 Ha -2.26896173 eV + | Sum of eigenvalues per atom : -26229.13091178 eV + | Total energy (T->0) per atom : -45073.67977562 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67978449 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.917412 s + Time summed over all CPUs for getting density from density matrix: real work 18194.269 s, elapsed 19957.181 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1215E+00 + | Change of sum of eigenvalues : -0.8292E+01 eV + | Change of total energy : 0.5843E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.646 s 119.614 s + | Charge density update : 43.747 s 43.750 s + | Density mixing & preconditioning : 7.791 s 7.748 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.619 s 8.620 s + | Integration : 24.867 s 24.868 s + | Solution of K.-S. eqns. : 34.480 s 34.484 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 151048.993 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0064683612 + | Charge integration error : 0.0064683612 + | Normalization factor for density and gradient : 0.9999995587 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.553882E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146004E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.553641E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00255913 eV/Angstrom + | Dipole correction potential jump : -0.27380783 eV + Time summed over all CPUs for potential: real work 4136.809 s, elapsed 4362.164 s + | RMS charge density error from multipole expansion : 0.424776E-01 + | Average real-space part of the electrostatic potential : -0.24768212 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.100 s, elapsed 12681.658 s + | Time get_set_full_local_matrix_scalapack: 1.945947 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.990 s + Finished solving standard eigenproblem + | Time : 21.636 s + Finished back-transformation of eigenvectors + | Time : 3.131 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96396595 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00149776 eV (relative to internal zero) + | Occupation number: 1.99999989 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96224183 eV (relative to internal zero) + | Occupation number: 0.80736448 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03925592 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03925620 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488699.98888697 Ha -13298203.30274919 eV + | XC energy correction : -34227.69856399 Ha -931383.06617489 eV + | XC potential correction : 44477.55842509 Ha 1210295.94392641 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 946.66035795 Ha 25759.93899103 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016360 Ha -0.00445171 eV + | --------------------------- + | Total energy : -839808.62986536 Ha -22852355.53368455 eV + | Total energy, T -> 0 : -839808.63002896 Ha -22852355.53813626 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63019256 Ha -22852355.54258796 eV + + Derived energy quantities: + | Kinetic energy : 852301.91578834 Ha 23192315.14060323 eV + | Electrostatic energy : -1657882.84708971 Ha -45113287.60811288 eV + | Energy correction for multipole + | error in Hartree potential : -0.08331436 Ha -2.26709898 eV + | Sum of eigenvalues per atom : -26229.19783580 eV + | Total energy (T->0) per atom : -45073.67956240 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67957118 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.990676 s + Time summed over all CPUs for getting density from density matrix: real work 18199.687 s, elapsed 19965.694 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1109E+00 + | Change of sum of eigenvalues : -0.3393E+02 eV + | Change of total energy : 0.1081E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.812 s 119.777 s + | Charge density update : 43.833 s 43.835 s + | Density mixing & preconditioning : 7.876 s 7.830 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.631 s 8.631 s + | Integration : 24.871 s 24.873 s + | Solution of K.-S. eqns. : 34.453 s 34.462 s + | Total energy evaluation : 0.004 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 151248.821 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0127370068 + | Charge integration error : 0.0127370068 + | Normalization factor for density and gradient : 0.9999991311 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.519295E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.145964E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.511756E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00177455 eV/Angstrom + | Dipole correction potential jump : -0.18986363 eV + Time summed over all CPUs for potential: real work 4137.503 s, elapsed 4361.488 s + | RMS charge density error from multipole expansion : 0.424957E-01 + | Average real-space part of the electrostatic potential : -0.24779277 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.442 s, elapsed 12680.258 s + | Time get_set_full_local_matrix_scalapack: 1.948151 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.005 s + Finished solving standard eigenproblem + | Time : 21.637 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.96693821 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99572905 eV (relative to internal zero) + | Occupation number: 1.99995332 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96458617 eV (relative to internal zero) + | Occupation number: 0.73941362 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03114288 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03129754 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.23868686 Ha -13298237.31153431 eV + | XC energy correction : -34227.68772366 Ha -931382.77119453 eV + | XC potential correction : 44477.54334059 Ha 1210295.53345631 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 947.91794476 Ha 25794.15966923 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017018 Ha -0.00463089 eV + | --------------------------- + | Total energy : -839808.62632260 Ha -22852355.43728121 eV + | Total energy, T -> 0 : -839808.62649279 Ha -22852355.44191210 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62666297 Ha -22852355.44654299 eV + + Derived energy quantities: + | Kinetic energy : 852301.81332444 Ha 23192312.35241854 eV + | Electrostatic energy : -1657882.75192338 Ha -45113285.01850522 eV + | Energy correction for multipole + | error in Hartree potential : -0.08316696 Ha -2.26308818 eV + | Sum of eigenvalues per atom : -26229.26491427 eV + | Total energy (T->0) per atom : -45073.67937261 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67938174 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.870299 s + Time summed over all CPUs for getting density from density matrix: real work 18190.885 s, elapsed 20003.072 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8757E-01 + | Change of sum of eigenvalues : -0.3401E+02 eV + | Change of total energy : 0.9640E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.850 s 119.813 s + | Charge density update : 43.839 s 43.842 s + | Density mixing & preconditioning : 7.895 s 7.849 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.649 s 8.650 s + | Integration : 24.868 s 24.870 s + | Solution of K.-S. eqns. : 34.450 s 34.459 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 151448.684 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0229124937 + | Charge integration error : 0.0229124937 + | Normalization factor for density and gradient : 0.9999984370 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.390900E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.145917E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.390690E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00252575 eV/Angstrom + | Dipole correction potential jump : -0.27023644 eV + Time summed over all CPUs for potential: real work 4137.544 s, elapsed 4356.713 s + | RMS charge density error from multipole expansion : 0.425291E-01 + | Average real-space part of the electrostatic potential : -0.24798873 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.029 s, elapsed 12682.522 s + | Time get_set_full_local_matrix_scalapack: 1.975887 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.012 s + Finished solving standard eigenproblem + | Time : 21.673 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97169498 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01025710 eV (relative to internal zero) + | Occupation number: 1.99999995 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97006812 eV (relative to internal zero) + | Occupation number: 0.81803486 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.04018898 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.04020070 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.86381800 Ha -13298308.74498732 eV + | XC energy correction : -34227.69873114 Ha -931383.07072332 eV + | XC potential correction : 44477.55591941 Ha 1210295.87574324 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 950.53584422 Ha 25865.39633817 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016434 Ha -0.00447185 eV + | --------------------------- + | Total energy : -839808.63198295 Ha -22852355.59130713 eV + | Total energy, T -> 0 : -839808.63214729 Ha -22852355.59577899 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63231163 Ha -22852355.60025084 eV + + Derived energy quantities: + | Kinetic energy : 852302.38059530 Ha 23192327.78864408 eV + | Electrostatic energy : -1657883.31384711 Ha -45113300.30922789 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293324 Ha -2.25672832 eV + | Sum of eigenvalues per atom : -26229.40580865 eV + | Total energy (T->0) per atom : -45073.67967609 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67968491 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.309 s + | Time get_set_full_local_matrix_scalapack: 1.910011 s + Time summed over all CPUs for getting density from density matrix: real work 18202.031 s, elapsed 19991.835 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5371E-01 + | Change of sum of eigenvalues : -0.7143E+02 eV + | Change of total energy : -0.1540E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.882 s 119.843 s + | Charge density update : 43.836 s 43.837 s + | Density mixing & preconditioning : 7.908 s 7.862 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.616 s 8.617 s + | Integration : 24.873 s 24.874 s + | Solution of K.-S. eqns. : 34.507 s 34.511 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 151648.576 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0115663529 + | Charge integration error : 0.0115663529 + | Normalization factor for density and gradient : 0.9999992110 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.555540E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.145965E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.560373E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00183405 eV/Angstrom + | Dipole correction potential jump : -0.19622988 eV + Time summed over all CPUs for potential: real work 4137.284 s, elapsed 4359.610 s + | RMS charge density error from multipole expansion : 0.425496E-01 + | Average real-space part of the electrostatic potential : -0.24809749 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11862.133 s, elapsed 12679.655 s + | Time get_set_full_local_matrix_scalapack: 1.968747 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.018 s + Finished solving standard eigenproblem + | Time : 21.644 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97505810 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00595453 eV (relative to internal zero) + | Occupation number: 1.99998754 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97323765 eV (relative to internal zero) + | Occupation number: 0.79683129 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03271688 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.45716841 Ha -13298352.10225790 eV + | XC energy correction : -34227.69647162 Ha -931383.00923858 eV + | XC potential correction : 44477.55203114 Ha 1210295.76993804 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 952.13570348 Ha 25908.93072364 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016579 Ha -0.00451150 eV + | --------------------------- + | Total energy : -839808.62710285 Ha -22852355.45851270 eV + | Total energy, T -> 0 : -839808.62726864 Ha -22852355.46302419 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62743444 Ha -22852355.46753569 eV + + Derived energy quantities: + | Kinetic energy : 852302.65050412 Ha 23192335.13323686 eV + | Electrostatic energy : -1657883.58113535 Ha -45113307.58251099 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281644 Ha -2.25355000 eV + | Sum of eigenvalues per atom : -26229.49132595 eV + | Total energy (T->0) per atom : -45073.67941425 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67942315 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.301 s + | Time get_set_full_local_matrix_scalapack: 1.935846 s + Time summed over all CPUs for getting density from density matrix: real work 18191.587 s, elapsed 19977.440 s + Integration grid: deviation in total charge ( - N_e) = 2.364686E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9724E-01 + | Change of sum of eigenvalues : -0.4336E+02 eV + | Change of total energy : 0.1328E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.849 s 119.808 s + | Charge density update : 43.827 s 43.828 s + | Density mixing & preconditioning : 7.902 s 7.856 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.628 s 8.628 s + | Integration : 24.869 s 24.870 s + | Solution of K.-S. eqns. : 34.481 s 34.484 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 151848.428 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0048582300 + | Charge integration error : 0.0048582300 + | Normalization factor for density and gradient : 0.9999996686 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.421973E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146072E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.421426E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00212491 eV/Angstrom + | Dipole correction potential jump : -0.22734942 eV + Time summed over all CPUs for potential: real work 4139.417 s, elapsed 4362.838 s + | RMS charge density error from multipole expansion : 0.425579E-01 + | Average real-space part of the electrostatic potential : -0.24813706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.341 s, elapsed 12675.213 s + | Time get_set_full_local_matrix_scalapack: 1.938462 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.006 s + Finished solving standard eigenproblem + | Time : 21.762 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97585141 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01017585 eV (relative to internal zero) + | Occupation number: 1.99999879 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97445328 eV (relative to internal zero) + | Occupation number: 0.84325989 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03572257 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.75631826 Ha -13298360.24253941 eV + | XC energy correction : -34227.71670132 Ha -931383.55971658 eV + | XC potential correction : 44477.57802811 Ha 1210296.47735158 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 952.42750304 Ha 25916.87099367 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016239 Ha -0.00441884 eV + | --------------------------- + | Total energy : -839808.62868586 Ha -22852355.50158864 eV + | Total energy, T -> 0 : -839808.62884825 Ha -22852355.50600749 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62901064 Ha -22852355.51042633 eV + + Derived energy quantities: + | Kinetic energy : 852303.25811674 Ha 23192351.66721735 eV + | Electrostatic energy : -1657884.17010128 Ha -45113323.60908941 eV + | Energy correction for multipole + | error in Hartree potential : -0.08278158 Ha -2.25260130 eV + | Sum of eigenvalues per atom : -26229.50738173 eV + | Total energy (T->0) per atom : -45073.67949903 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67950774 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.945678 s + Time summed over all CPUs for getting density from density matrix: real work 18198.248 s, elapsed 19976.476 s + Integration grid: deviation in total charge ( - N_e) = 3.219611E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5716E-01 + | Change of sum of eigenvalues : -0.8140E+01 eV + | Change of total energy : -0.4308E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.719 s 119.686 s + | Charge density update : 43.818 s 43.821 s + | Density mixing & preconditioning : 7.718 s 7.678 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.631 s 8.631 s + | Integration : 24.859 s 24.860 s + | Solution of K.-S. eqns. : 34.550 s 34.554 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 152048.163 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0073598088 + | Charge integration error : 0.0073598088 + | Normalization factor for density and gradient : 0.9999994979 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.481330E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146262E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.481118E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00202473 eV/Angstrom + | Dipole correction potential jump : -0.21663111 eV + Time summed over all CPUs for potential: real work 4137.214 s, elapsed 4356.747 s + | RMS charge density error from multipole expansion : 0.425695E-01 + | Average real-space part of the electrostatic potential : -0.24818096 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.603 s, elapsed 12693.441 s + | Time get_set_full_local_matrix_scalapack: 1.950384 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.964 s + Finished solving standard eigenproblem + | Time : 21.663 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435194 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00663647 eV (relative to internal zero) + | Occupation number: 1.99999502 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97274208 eV (relative to internal zero) + | Occupation number: 0.81990385 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03389439 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.30084091 Ha -13298320.63698560 eV + | XC energy correction : -34227.76275773 Ha -931384.81297525 eV + | XC potential correction : 44477.63762744 Ha 1210298.09913198 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 950.95928545 Ha 25876.91876027 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016322 Ha -0.00444147 eV + | --------------------------- + | Total energy : -839808.62788318 Ha -22852355.47974651 eV + | Total energy, T -> 0 : -839808.62804640 Ha -22852355.48418798 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62820962 Ha -22852355.48862946 eV + + Derived energy quantities: + | Kinetic energy : 852304.40805187 Ha 23192382.95854423 eV + | Electrostatic energy : -1657885.27317732 Ha -45113353.62531548 eV + | Energy correction for multipole + | error in Hartree potential : -0.08275263 Ha -2.25181369 eV + | Sum of eigenvalues per atom : -26229.42926427 eV + | Total energy (T->0) per atom : -45073.67945599 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946475 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.919808 s + Time summed over all CPUs for getting density from density matrix: real work 18199.188 s, elapsed 19986.238 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7051E-01 + | Change of sum of eigenvalues : 0.3961E+02 eV + | Change of total energy : 0.2184E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.829 s 119.794 s + | Charge density update : 43.831 s 43.834 s + | Density mixing & preconditioning : 7.908 s 7.863 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.616 s 8.617 s + | Integration : 24.894 s 24.895 s + | Solution of K.-S. eqns. : 34.432 s 34.441 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 152248.005 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0010487184 + | Charge integration error : 0.0010487184 + | Normalization factor for density and gradient : 0.9999999285 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.227375E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146274E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.227859E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00170263 eV/Angstrom + | Dipole correction potential jump : -0.18216882 eV + Time summed over all CPUs for potential: real work 4138.151 s, elapsed 4366.506 s + | RMS charge density error from multipole expansion : 0.425706E-01 + | Average real-space part of the electrostatic potential : -0.24818600 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.459 s, elapsed 12690.495 s + | Time get_set_full_local_matrix_scalapack: 1.976310 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.642 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97413527 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00233279 eV (relative to internal zero) + | Occupation number: 1.99993329 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207283 eV (relative to internal zero) + | Occupation number: 0.77053753 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03025995 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03026338 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.97123398 Ha -13298311.66792473 eV + | XC energy correction : -34227.76764645 Ha -931384.94600408 eV + | XC potential correction : 44477.64395178 Ha 1210298.27122596 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 950.62980033 Ha 25867.95301401 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016738 Ha -0.00455467 eV + | --------------------------- + | Total energy : -839808.62632575 Ha -22852355.43736674 eV + | Total energy, T -> 0 : -839808.62649313 Ha -22852355.44192141 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62666051 Ha -22852355.44647607 eV + + Derived energy quantities: + | Kinetic energy : 852304.53274911 Ha 23192386.35172898 eV + | Electrostatic energy : -1657885.39142842 Ha -45113356.84309164 eV + | Energy correction for multipole + | error in Hartree potential : -0.08275172 Ha -2.25178879 eV + | Sum of eigenvalues per atom : -26229.41157382 eV + | Total energy (T->0) per atom : -45073.67937263 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67938161 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.898416 s + Time summed over all CPUs for getting density from density matrix: real work 18199.672 s, elapsed 19960.133 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5976E-01 + | Change of sum of eigenvalues : 0.8969E+01 eV + | Change of total energy : 0.4238E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.803 s 119.768 s + | Charge density update : 43.784 s 43.787 s + | Density mixing & preconditioning : 7.908 s 7.864 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.653 s 8.653 s + | Integration : 24.888 s 24.890 s + | Solution of K.-S. eqns. : 34.428 s 34.434 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 152447.825 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0116437031 + | Charge integration error : 0.0116437031 + | Normalization factor for density and gradient : 0.9999992057 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.221398E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146343E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.220676E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00153931 eV/Angstrom + | Dipole correction potential jump : -0.16469423 eV + Time summed over all CPUs for potential: real work 4138.223 s, elapsed 4360.438 s + | RMS charge density error from multipole expansion : 0.425837E-01 + | Average real-space part of the electrostatic potential : -0.24827898 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.213 s, elapsed 12678.304 s + | Time get_set_full_local_matrix_scalapack: 1.966519 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.993 s + Finished solving standard eigenproblem + | Time : 21.798 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97356765 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00094345 eV (relative to internal zero) + | Occupation number: 1.99989184 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97099668 eV (relative to internal zero) + | Occupation number: 0.71616479 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02994677 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02994745 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.33980185 Ha -13298294.48578218 eV + | XC energy correction : -34227.79515592 Ha -931385.69457492 eV + | XC potential correction : 44477.67889734 Ha 1210299.22214305 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.99148676 Ha 25850.58361808 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017284 Ha -0.00470317 eV + | --------------------------- + | Total energy : -839808.62577110 Ha -22852355.42227388 eV + | Total energy, T -> 0 : -839808.62594393 Ha -22852355.42697705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62611677 Ha -22852355.43168021 eV + + Derived energy quantities: + | Kinetic energy : 852305.57033273 Ha 23192414.58581579 eV + | Electrostatic energy : -1657886.40094791 Ha -45113384.31351475 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271255 Ha -2.25072298 eV + | Sum of eigenvalues per atom : -26229.37768399 eV + | Total energy (T->0) per atom : -45073.67934315 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67935243 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.921809 s + Time summed over all CPUs for getting density from density matrix: real work 18204.161 s, elapsed 19988.381 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4064E-01 + | Change of sum of eigenvalues : 0.1718E+02 eV + | Change of total energy : 0.1509E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.970 s 119.930 s + | Charge density update : 43.825 s 43.827 s + | Density mixing & preconditioning : 7.903 s 7.855 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.624 s 8.624 s + | Integration : 24.864 s 24.866 s + | Solution of K.-S. eqns. : 34.613 s 34.617 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 152647.804 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0112462897 + | Charge integration error : 0.0112462897 + | Normalization factor for density and gradient : 0.9999992328 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.250646E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146449E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.250414E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00122221 eV/Angstrom + | Dipole correction potential jump : -0.13076726 eV + Time summed over all CPUs for potential: real work 4138.377 s, elapsed 4363.377 s + | RMS charge density error from multipole expansion : 0.426006E-01 + | Average real-space part of the electrostatic potential : -0.24838456 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.271 s, elapsed 12682.842 s + | Time get_set_full_local_matrix_scalapack: 1.953502 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.011 s + Finished solving standard eigenproblem + | Time : 21.623 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97699440 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00138661 eV (relative to internal zero) + | Occupation number: 1.99943854 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97344991 eV (relative to internal zero) + | Occupation number: 0.61618377 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02793670 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.74536690 Ha -13298332.73315318 eV + | XC energy correction : -34227.80342276 Ha -931385.91952722 eV + | XC potential correction : 44477.68866825 Ha 1210299.48802296 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 951.39593105 Ha 25888.80049166 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017562 Ha -0.00477881 eV + | --------------------------- + | Total energy : -839808.62538779 Ha -22852355.41184369 eV + | Total energy, T -> 0 : -839808.62556341 Ha -22852355.41662250 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62573903 Ha -22852355.42140131 eV + + Derived energy quantities: + | Kinetic energy : 852306.28660734 Ha 23192434.07663941 eV + | Electrostatic energy : -1657887.10857237 Ha -45113403.56895588 eV + | Energy correction for multipole + | error in Hartree potential : -0.08266632 Ha -2.24946498 eV + | Sum of eigenvalues per atom : -26229.45312259 eV + | Total energy (T->0) per atom : -45073.67932273 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67933215 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.950463 s + Time summed over all CPUs for getting density from density matrix: real work 18206.232 s, elapsed 19978.552 s + Integration grid: deviation in total charge ( - N_e) = 2.437446E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2975E-01 + | Change of sum of eigenvalues : -0.3825E+02 eV + | Change of total energy : 0.1043E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.809 s 119.776 s + | Charge density update : 43.824 s 43.826 s + | Density mixing & preconditioning : 7.905 s 7.860 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.630 s 8.630 s + | Integration : 24.873 s 24.875 s + | Solution of K.-S. eqns. : 34.439 s 34.442 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 152847.631 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016729107 + | Charge integration error : 0.0016729107 + | Normalization factor for density and gradient : 0.9999998859 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.351599E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146463E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.351375E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00168948 eV/Angstrom + | Dipole correction potential jump : -0.18076130 eV + Time summed over all CPUs for potential: real work 4137.468 s, elapsed 4357.980 s + | RMS charge density error from multipole expansion : 0.426037E-01 + | Average real-space part of the electrostatic potential : -0.24840928 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11861.335 s, elapsed 12685.051 s + | Time get_set_full_local_matrix_scalapack: 1.926041 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.003 s + Finished solving standard eigenproblem + | Time : 21.637 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97375104 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00347248 eV (relative to internal zero) + | Occupation number: 1.99997369 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97166684 eV (relative to internal zero) + | Occupation number: 0.76818477 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03180564 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.52229063 Ha -13298299.45155458 eV + | XC energy correction : -34227.78815156 Ha -931385.50397673 eV + | XC potential correction : 44477.66851170 Ha 1210298.93953546 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 950.17693620 Ha 25855.62995409 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016927 Ha -0.00460606 eV + | --------------------------- + | Total energy : -839808.62619172 Ha -22852355.43371966 eV + | Total energy, T -> 0 : -839808.62636099 Ha -22852355.43832572 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62653026 Ha -22852355.44293178 eV + + Derived energy quantities: + | Kinetic energy : 852306.11780323 Ha 23192429.48324606 eV + | Electrostatic energy : -1657886.95584339 Ha -45113399.41298899 eV + | Energy correction for multipole + | error in Hartree potential : -0.08266372 Ha -2.24939439 eV + | Sum of eigenvalues per atom : -26229.38747841 eV + | Total energy (T->0) per atom : -45073.67936553 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67937462 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.301 s + | Time get_set_full_local_matrix_scalapack: 1.924141 s + Time summed over all CPUs for getting density from density matrix: real work 18203.383 s, elapsed 19986.993 s + Integration grid: deviation in total charge ( - N_e) = 2.655725E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1751E-01 + | Change of sum of eigenvalues : 0.3328E+02 eV + | Change of total energy : -0.2188E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.806 s 119.766 s + | Charge density update : 43.833 s 43.836 s + | Density mixing & preconditioning : 7.918 s 7.870 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.619 s 8.620 s + | Integration : 24.877 s 24.878 s + | Solution of K.-S. eqns. : 34.418 s 34.422 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 153047.443 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0052356659 + | Charge integration error : 0.0052356659 + | Normalization factor for density and gradient : 0.9999996428 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.965412E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.146641E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.965289E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00166295 eV/Angstrom + | Dipole correction potential jump : -0.17792375 eV + Time summed over all CPUs for potential: real work 4137.677 s, elapsed 4355.993 s + | RMS charge density error from multipole expansion : 0.426107E-01 + | Average real-space part of the electrostatic potential : -0.24845771 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.148 s, elapsed 12682.805 s + | Time get_set_full_local_matrix_scalapack: 1.927144 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.969 s + Finished solving standard eigenproblem + | Time : 21.755 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97733210 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00408657 eV (relative to internal zero) + | Occupation number: 1.99984546 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97560384 eV (relative to internal zero) + | Occupation number: 0.80691103 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02848272 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.53841872 Ha -13298354.31319135 eV + | XC energy correction : -34227.79687757 Ha -931385.74142344 eV + | XC potential correction : 44477.67937152 Ha 1210299.23504611 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 952.19120685 Ha 25910.44104713 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016752 Ha -0.00455853 eV + | --------------------------- + | Total energy : -839808.62591536 Ha -22852355.42619945 eV + | Total energy, T -> 0 : -839808.62608288 Ha -22852355.43075798 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62625040 Ha -22852355.43531651 eV + + Derived energy quantities: + | Kinetic energy : 852306.72368023 Ha 23192445.96999803 eV + | Electrostatic energy : -1657887.55271802 Ha -45113415.65477405 eV + | Energy correction for multipole + | error in Hartree potential : -0.08266106 Ha -2.24932178 eV + | Sum of eigenvalues per atom : -26229.49568677 eV + | Total energy (T->0) per atom : -45073.67935061 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67935960 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.296 s + | Time get_set_full_local_matrix_scalapack: 1.918998 s + Time summed over all CPUs for getting density from density matrix: real work 18210.044 s, elapsed 20004.643 s + Integration grid: deviation in total charge ( - N_e) = 2.764864E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3794E-01 + | Change of sum of eigenvalues : -0.5486E+02 eV + | Change of total energy : 0.7520E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.893 s 119.859 s + | Charge density update : 43.854 s 43.856 s + | Density mixing & preconditioning : 7.902 s 7.860 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.616 s 8.616 s + | Integration : 24.873 s 24.874 s + | Solution of K.-S. eqns. : 34.506 s 34.511 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 153247.352 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0033827007 + | Charge integration error : 0.0033827007 + | Normalization factor for density and gradient : 0.9999997692 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.794453E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146769E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.794283E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00116698 eV/Angstrom + | Dipole correction potential jump : -0.12485779 eV + Time summed over all CPUs for potential: real work 4147.767 s, elapsed 4358.459 s + | RMS charge density error from multipole expansion : 0.426136E-01 + | Average real-space part of the electrostatic potential : -0.24848906 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11875.985 s, elapsed 12745.493 s + | Time get_set_full_local_matrix_scalapack: 1.965921 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.978 s + Finished solving standard eigenproblem + | Time : 21.737 s + Finished back-transformation of eigenvectors + | Time : 3.127 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97917434 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00425887 eV (relative to internal zero) + | Occupation number: 1.99961108 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97522256 eV (relative to internal zero) + | Occupation number: 0.57625278 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02903631 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.63947411 Ha -13298357.06304846 eV + | XC energy correction : -34227.80102865 Ha -931385.85438009 eV + | XC potential correction : 44477.68442219 Ha 1210299.37248184 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 952.29190923 Ha 25913.18129843 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017442 Ha -0.00474634 eV + | --------------------------- + | Total energy : -839808.62536877 Ha -22852355.41132619 eV + | Total energy, T -> 0 : -839808.62554320 Ha -22852355.41607253 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62571762 Ha -22852355.42081887 eV + + Derived energy quantities: + | Kinetic energy : 852307.14116183 Ha 23192457.33025023 eV + | Electrostatic energy : -1657887.96550195 Ha -45113426.88719632 eV + | Energy correction for multipole + | error in Hartree potential : -0.08267296 Ha -2.24964581 eV + | Sum of eigenvalues per atom : -26229.50111055 eV + | Total energy (T->0) per atom : -45073.67932164 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67933100 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.935194 s + Time summed over all CPUs for getting density from density matrix: real work 18201.756 s, elapsed 20007.776 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3073E-01 + | Change of sum of eigenvalues : -0.2750E+01 eV + | Change of total energy : 0.1487E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.703 s 120.680 s + | Charge density update : 43.960 s 43.962 s + | Density mixing & preconditioning : 7.893 s 7.848 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.703 s 8.714 s + | Integration : 25.078 s 25.066 s + | Solution of K.-S. eqns. : 34.698 s 34.765 s + | Total energy evaluation : 0.161 s 0.054 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 153448.100 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9987130913 + | Charge integration error : -0.0012869087 + | Normalization factor for density and gradient : 1.0000000878 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.411096E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146823E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.410807E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143387 eV/Angstrom + | Dipole correction potential jump : -0.15341344 eV + Time summed over all CPUs for potential: real work 4138.364 s, elapsed 4359.838 s + | RMS charge density error from multipole expansion : 0.426115E-01 + | Average real-space part of the electrostatic potential : -0.24847899 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.461 s, elapsed 12685.051 s + | Time get_set_full_local_matrix_scalapack: 1.970690 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.964 s + Finished solving standard eigenproblem + | Time : 21.756 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97859784 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00374776 eV (relative to internal zero) + | Occupation number: 1.99962451 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97595642 eV (relative to internal zero) + | Occupation number: 0.70873650 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02779134 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.98026657 Ha -13298366.33648301 eV + | XC energy correction : -34227.80178332 Ha -931385.87491565 eV + | XC potential correction : 44477.68546164 Ha 1210299.40076664 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 952.63247550 Ha 25922.44857789 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017267 Ha -0.00469867 eV + | --------------------------- + | Total energy : -839808.62531019 Ha -22852355.40973203 eV + | Total energy, T -> 0 : -839808.62548286 Ha -22852355.41443070 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62565554 Ha -22852355.41912938 eV + + Derived energy quantities: + | Kinetic energy : 852307.17924442 Ha 23192458.36653046 eV + | Electrostatic energy : -1657888.00277130 Ha -45113427.90134684 eV + | Energy correction for multipole + | error in Hartree potential : -0.08268526 Ha -2.24998052 eV + | Sum of eigenvalues per atom : -26229.51940135 eV + | Total energy (T->0) per atom : -45073.67931840 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932767 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.884091 s + Time summed over all CPUs for getting density from density matrix: real work 18208.834 s, elapsed 19986.083 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1536E-01 + | Change of sum of eigenvalues : -0.9273E+01 eV + | Change of total energy : 0.1594E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.058 s 120.026 s + | Charge density update : 43.832 s 43.835 s + | Density mixing & preconditioning : 7.975 s 7.930 s + | Hartree multipole update : 0.112 s 0.115 s + | Hartree multipole summation : 8.674 s 8.675 s + | Integration : 24.878 s 24.879 s + | Solution of K.-S. eqns. : 34.535 s 34.540 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 153648.173 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006260040 + | Charge integration error : 0.0006260040 + | Normalization factor for density and gradient : 0.9999999573 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.258404E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147064E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.258343E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00133827 eV/Angstrom + | Dipole correction potential jump : -0.14318538 eV + Time summed over all CPUs for potential: real work 4138.772 s, elapsed 4355.686 s + | RMS charge density error from multipole expansion : 0.426126E-01 + | Average real-space part of the electrostatic potential : -0.24848741 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.816 s, elapsed 12681.969 s + | Time get_set_full_local_matrix_scalapack: 1.966129 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.997 s + Finished solving standard eigenproblem + | Time : 21.612 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97832825 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00324601 eV (relative to internal zero) + | Occupation number: 1.99957476 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97511087 eV (relative to internal zero) + | Occupation number: 0.64910528 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02813514 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.48396308 Ha -13298352.83137787 eV + | XC energy correction : -34227.81787056 Ha -931386.31267174 eV + | XC potential correction : 44477.70620837 Ha 1210299.96531392 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 952.13158444 Ha 25908.81863872 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017447 Ha -0.00474766 eV + | --------------------------- + | Total energy : -839808.62523827 Ha -22852355.40777488 eV + | Total energy, T -> 0 : -839808.62541274 Ha -22852355.41252254 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62558721 Ha -22852355.41727020 eV + + Derived energy quantities: + | Kinetic energy : 852307.77799445 Ha 23192474.65934774 eV + | Electrostatic energy : -1657888.58536216 Ha -45113443.75445087 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271071 Ha -2.25067298 eV + | Sum of eigenvalues per atom : -26229.49276406 eV + | Total energy (T->0) per atom : -45073.67931464 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932400 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.309 s + | Time get_set_full_local_matrix_scalapack: 1.913100 s + Time summed over all CPUs for getting density from density matrix: real work 18206.422 s, elapsed 19978.782 s + Integration grid: deviation in total charge ( - N_e) = 3.310561E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1261E-01 + | Change of sum of eigenvalues : 0.1351E+02 eV + | Change of total energy : 0.1957E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.839 s 119.806 s + | Charge density update : 43.811 s 43.814 s + | Density mixing & preconditioning : 7.907 s 7.864 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.614 s 8.615 s + | Integration : 24.872 s 24.873 s + | Solution of K.-S. eqns. : 34.495 s 34.499 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 153848.029 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003485192 + | Charge integration error : 0.0003485192 + | Normalization factor for density and gradient : 0.9999999762 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.134192E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147197E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.133751E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00136341 eV/Angstrom + | Dipole correction potential jump : -0.14587504 eV + Time summed over all CPUs for potential: real work 4137.895 s, elapsed 4362.389 s + | RMS charge density error from multipole expansion : 0.426136E-01 + | Average real-space part of the electrostatic potential : -0.24849247 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.063 s, elapsed 12690.252 s + | Time get_set_full_local_matrix_scalapack: 1.987315 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.672 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97833577 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00295325 eV (relative to internal zero) + | Occupation number: 1.99950127 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97527705 eV (relative to internal zero) + | Occupation number: 0.66532824 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02767620 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.46413552 Ha -13298352.29184252 eV + | XC energy correction : -34227.82709594 Ha -931386.56370727 eV + | XC potential correction : 44477.71810616 Ha 1210300.28906945 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 952.10908525 Ha 25908.20640464 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017394 Ha -0.00473316 eV + | --------------------------- + | Total energy : -839808.62523749 Ha -22852355.40775361 eV + | Total energy, T -> 0 : -839808.62541143 Ha -22852355.41248677 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62558537 Ha -22852355.41721993 eV + + Derived energy quantities: + | Kinetic energy : 852308.10612250 Ha 23192483.58816625 eV + | Electrostatic energy : -1657888.90426404 Ha -45113452.43221259 eV + | Energy correction for multipole + | error in Hartree potential : -0.08272083 Ha -2.25094820 eV + | Sum of eigenvalues per atom : -26229.49169989 eV + | Total energy (T->0) per atom : -45073.67931457 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932391 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.911464 s + Time summed over all CPUs for getting density from density matrix: real work 18208.035 s, elapsed 20020.644 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8476E-02 + | Change of sum of eigenvalues : 0.5395E+00 eV + | Change of total energy : 0.2127E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.939 s 119.902 s + | Charge density update : 43.890 s 43.892 s + | Density mixing & preconditioning : 7.908 s 7.862 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.630 s 8.631 s + | Integration : 24.887 s 24.889 s + | Solution of K.-S. eqns. : 34.482 s 34.487 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 154047.981 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002558708 + | Charge integration error : 0.0002558708 + | Normalization factor for density and gradient : 0.9999999825 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.861511E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147472E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.858916E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00125191 eV/Angstrom + | Dipole correction potential jump : -0.13394473 eV + Time summed over all CPUs for potential: real work 4137.533 s, elapsed 4356.739 s + | RMS charge density error from multipole expansion : 0.426134E-01 + | Average real-space part of the electrostatic potential : -0.24849744 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11861.017 s, elapsed 12685.336 s + | Time get_set_full_local_matrix_scalapack: 1.995200 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.001 s + Finished solving standard eigenproblem + | Time : 21.722 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97890616 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00296678 eV (relative to internal zero) + | Occupation number: 1.99933273 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97524057 eV (relative to internal zero) + | Occupation number: 0.60418407 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02772621 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.32715268 Ha -13298348.56434989 eV + | XC energy correction : -34227.84465362 Ha -931387.04147595 eV + | XC potential correction : 44477.74075127 Ha 1210300.90527408 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 951.96694120 Ha 25904.33846834 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017469 Ha -0.00475369 eV + | --------------------------- + | Total energy : -839808.62531127 Ha -22852355.40976133 eV + | Total energy, T -> 0 : -839808.62548596 Ha -22852355.41451502 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62566066 Ha -22852355.41926871 eV + + Derived energy quantities: + | Kinetic energy : 852308.75931723 Ha 23192501.36249920 eV + | Electrostatic energy : -1657889.53997488 Ha -45113469.73078457 eV + | Energy correction for multipole + | error in Hartree potential : -0.08275112 Ha -2.25177252 eV + | Sum of eigenvalues per atom : -26229.48434783 eV + | Total energy (T->0) per atom : -45073.67931857 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932795 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.300 s + | Time get_set_full_local_matrix_scalapack: 1.921393 s + Time summed over all CPUs for getting density from density matrix: real work 18202.403 s, elapsed 20003.093 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8225E-02 + | Change of sum of eigenvalues : 0.3727E+01 eV + | Change of total energy : -0.2008E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.964 s 119.927 s + | Charge density update : 43.859 s 43.861 s + | Density mixing & preconditioning : 7.905 s 7.858 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.616 s 8.617 s + | Integration : 24.878 s 24.879 s + | Solution of K.-S. eqns. : 34.564 s 34.568 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 154247.956 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9982982496 + | Charge integration error : -0.0017017504 + | Normalization factor for density and gradient : 1.0000001161 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.607301E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147724E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.606948E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00134860 eV/Angstrom + | Dipole correction potential jump : -0.14428978 eV + Time summed over all CPUs for potential: real work 4137.710 s, elapsed 4359.476 s + | RMS charge density error from multipole expansion : 0.426088E-01 + | Average real-space part of the electrostatic potential : -0.24848672 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.938 s, elapsed 12687.155 s + | Time get_set_full_local_matrix_scalapack: 1.992314 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.013 s + Finished solving standard eigenproblem + | Time : 21.729 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97752036 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00208713 eV (relative to internal zero) + | Occupation number: 1.99948775 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97411837 eV (relative to internal zero) + | Occupation number: 0.63043596 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02796876 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.65167583 Ha -13298330.18368965 eV + | XC energy correction : -34227.85165052 Ha -931387.23187116 eV + | XC potential correction : 44477.74974533 Ha 1210301.15001508 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 951.28953222 Ha 25885.90523203 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017444 Ha -0.00474673 eV + | --------------------------- + | Total energy : -839808.62524623 Ha -22852355.40799160 eV + | Total energy, T -> 0 : -839808.62542067 Ha -22852355.41273833 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62559511 Ha -22852355.41748507 eV + + Derived energy quantities: + | Kinetic energy : 852309.14359610 Ha 23192511.81925922 eV + | Electrostatic energy : -1657889.91719182 Ha -45113479.99537966 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279772 Ha -2.25304070 eV + | Sum of eigenvalues per atom : -26229.44809406 eV + | Total energy (T->0) per atom : -45073.67931507 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932443 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.923748 s + Time summed over all CPUs for getting density from density matrix: real work 18207.423 s, elapsed 19988.016 s + Integration grid: deviation in total charge ( - N_e) = 3.165042E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1302E-01 + | Change of sum of eigenvalues : 0.1838E+02 eV + | Change of total energy : 0.1770E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.967 s 119.933 s + | Charge density update : 43.824 s 43.826 s + | Density mixing & preconditioning : 7.906 s 7.862 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.622 s 8.623 s + | Integration : 24.882 s 24.883 s + | Solution of K.-S. eqns. : 34.592 s 34.597 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 154447.935 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9987082220 + | Charge integration error : -0.0012917780 + | Normalization factor for density and gradient : 1.0000000881 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.977057E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147891E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.977071E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00138113 eV/Angstrom + | Dipole correction potential jump : -0.14777078 eV + Time summed over all CPUs for potential: real work 4137.879 s, elapsed 4362.341 s + | RMS charge density error from multipole expansion : 0.426041E-01 + | Average real-space part of the electrostatic potential : -0.24847695 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.577 s, elapsed 12674.291 s + | Time get_set_full_local_matrix_scalapack: 1.989341 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.021 s + Finished solving standard eigenproblem + | Time : 21.640 s + Finished back-transformation of eigenvectors + | Time : 3.157 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97607523 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00119979 eV (relative to internal zero) + | Occupation number: 1.99961935 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97262782 eV (relative to internal zero) + | Occupation number: 0.62587735 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857198 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.83855414 Ha -13298308.05752267 eV + | XC energy correction : -34227.85230350 Ha -931387.24963975 eV + | XC potential correction : 44477.75052088 Ha 1210301.17111863 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 950.47629376 Ha 25863.77588756 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017445 Ha -0.00474710 eV + | --------------------------- + | Total energy : -839808.62524044 Ha -22852355.40783414 eV + | Total energy, T -> 0 : -839808.62541490 Ha -22852355.41258124 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62558935 Ha -22852355.41732834 eV + + Derived energy quantities: + | Kinetic energy : 852309.32742530 Ha 23192516.82150617 eV + | Electrostatic energy : -1657890.10036224 Ha -45113484.97970057 eV + | Energy correction for multipole + | error in Hartree potential : -0.08284017 Ha -2.25419577 eV + | Sum of eigenvalues per atom : -26229.40445271 eV + | Total energy (T->0) per atom : -45073.67931476 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932412 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.995114 s + Time summed over all CPUs for getting density from density matrix: real work 18202.255 s, elapsed 19956.811 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8348E-02 + | Change of sum of eigenvalues : 0.2213E+02 eV + | Change of total energy : 0.1575E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.025 s 119.995 s + | Charge density update : 43.837 s 43.840 s + | Density mixing & preconditioning : 7.912 s 7.869 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.627 s 8.628 s + | Integration : 24.857 s 24.858 s + | Solution of K.-S. eqns. : 34.653 s 34.659 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 154647.981 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9971882286 + | Charge integration error : -0.0028117714 + | Normalization factor for density and gradient : 1.0000001918 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.647950E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148137E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.648002E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146549 eV/Angstrom + | Dipole correction potential jump : -0.15679668 eV + Time summed over all CPUs for potential: real work 4138.029 s, elapsed 4361.016 s + | RMS charge density error from multipole expansion : 0.425961E-01 + | Average real-space part of the electrostatic potential : -0.24845262 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.874 s, elapsed 12684.953 s + | Time get_set_full_local_matrix_scalapack: 1.982665 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.978 s + Finished solving standard eigenproblem + | Time : 21.653 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97495912 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00008019 eV (relative to internal zero) + | Occupation number: 1.99961864 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97169491 eV (relative to internal zero) + | Occupation number: 0.64434748 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02838528 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02838548 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.34149779 Ha -13298294.53193108 eV + | XC energy correction : -34227.85875573 Ha -931387.42521386 eV + | XC potential correction : 44477.75894270 Ha 1210301.40028813 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.97729323 Ha 25850.19739230 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017415 Ha -0.00473895 eV + | --------------------------- + | Total energy : -839808.62521502 Ha -22852355.40714241 eV + | Total energy, T -> 0 : -839808.62538918 Ha -22852355.41188136 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62556333 Ha -22852355.41662031 eV + + Derived energy quantities: + | Kinetic energy : 852309.65554646 Ha 23192525.75013721 eV + | Electrostatic energy : -1657890.42200575 Ha -45113493.73206576 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290051 Ha -2.25583760 eV + | Sum of eigenvalues per atom : -26229.37777501 eV + | Total energy (T->0) per atom : -45073.67931338 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932272 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.350 s + | Time get_set_full_local_matrix_scalapack: 1.887867 s + Time summed over all CPUs for getting density from density matrix: real work 18203.619 s, elapsed 19983.865 s + Integration grid: deviation in total charge ( - N_e) = 3.146852E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7239E-02 + | Change of sum of eigenvalues : 0.1353E+02 eV + | Change of total energy : 0.6917E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.909 s 119.870 s + | Charge density update : 43.840 s 43.843 s + | Density mixing & preconditioning : 7.910 s 7.863 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.625 s 8.625 s + | Integration : 24.878 s 24.879 s + | Solution of K.-S. eqns. : 34.508 s 34.518 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 154847.902 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9995493901 + | Charge integration error : -0.0004506099 + | Normalization factor for density and gradient : 1.0000000307 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.772000E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148186E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.774841E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147857 eV/Angstrom + | Dipole correction potential jump : -0.15819586 eV + Time summed over all CPUs for potential: real work 4138.064 s, elapsed 4361.398 s + | RMS charge density error from multipole expansion : 0.425947E-01 + | Average real-space part of the electrostatic potential : -0.24844913 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.404 s, elapsed 12686.713 s + | Time get_set_full_local_matrix_scalapack: 1.979979 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.031 s + Finished solving standard eigenproblem + | Time : 21.949 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97501077 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99998006 eV (relative to internal zero) + | Occupation number: 1.99958631 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97184880 eV (relative to internal zero) + | Occupation number: 0.65475293 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02813125 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02815456 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.41511718 Ha -13298296.53521674 eV + | XC energy correction : -34227.85961654 Ha -931387.44863768 eV + | XC potential correction : 44477.76005814 Ha 1210301.43064076 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 950.05066152 Ha 25852.19384503 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017394 Ha -0.00473315 eV + | --------------------------- + | Total energy : -839808.62521150 Ha -22852355.40704652 eV + | Total energy, T -> 0 : -839808.62538544 Ha -22852355.41177968 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555938 Ha -22852355.41651283 eV + + Derived energy quantities: + | Kinetic energy : 852309.71729937 Ha 23192527.43051941 eV + | Electrostatic energy : -1657890.48289433 Ha -45113495.38892826 eV + | Energy correction for multipole + | error in Hartree potential : -0.08291116 Ha -2.25612747 eV + | Sum of eigenvalues per atom : -26229.38172627 eV + | Total energy (T->0) per atom : -45073.67931317 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932251 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.304 s + | Time get_set_full_local_matrix_scalapack: 1.920357 s + Time summed over all CPUs for getting density from density matrix: real work 18202.176 s, elapsed 19977.618 s + Integration grid: deviation in total charge ( - N_e) = 3.237801E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3972E-02 + | Change of sum of eigenvalues : -0.2003E+01 eV + | Change of total energy : 0.9589E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.178 s 120.140 s + | Charge density update : 43.811 s 43.814 s + | Density mixing & preconditioning : 7.911 s 7.864 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.626 s 8.626 s + | Integration : 24.881 s 24.883 s + | Solution of K.-S. eqns. : 34.807 s 34.812 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 155048.093 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9992962258 + | Charge integration error : -0.0007037742 + | Normalization factor for density and gradient : 1.0000000480 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.185467E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148280E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.186119E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00152063 eV/Angstrom + | Dipole correction potential jump : -0.16269654 eV + Time summed over all CPUs for potential: real work 4137.994 s, elapsed 4361.940 s + | RMS charge density error from multipole expansion : 0.425917E-01 + | Average real-space part of the electrostatic potential : -0.24844501 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.107 s, elapsed 12677.273 s + | Time get_set_full_local_matrix_scalapack: 1.958437 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.684 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97435180 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99979306 eV (relative to internal zero) + | Occupation number: 1.99967925 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97133702 eV (relative to internal zero) + | Occupation number: 0.66984962 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845604 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02846627 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.15805936 Ha -13298289.54031752 eV + | XC energy correction : -34227.85769003 Ha -931387.39621458 eV + | XC potential correction : 44477.75750233 Ha 1210301.36109359 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.79423448 Ha 25845.21611037 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017358 Ha -0.00472331 eV + | --------------------------- + | Total energy : -839808.62521001 Ha -22852355.40700603 eV + | Total energy, T -> 0 : -839808.62538359 Ha -22852355.41172934 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555717 Ha -22852355.41645265 eV + + Derived energy quantities: + | Kinetic energy : 852309.78991620 Ha 23192529.40652382 eV + | Electrostatic energy : -1657890.55743618 Ha -45113497.41731527 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293488 Ha -2.25677281 eV + | Sum of eigenvalues per atom : -26229.36792962 eV + | Total energy (T->0) per atom : -45073.67931308 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932239 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.962717 s + Time summed over all CPUs for getting density from density matrix: real work 18205.418 s, elapsed 19949.034 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3242E-02 + | Change of sum of eigenvalues : 0.6995E+01 eV + | Change of total energy : 0.4049E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.808 s 119.772 s + | Charge density update : 43.780 s 43.782 s + | Density mixing & preconditioning : 7.915 s 7.868 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.627 s 8.628 s + | Integration : 24.862 s 24.863 s + | Solution of K.-S. eqns. : 34.474 s 34.479 s + | Total energy evaluation : 0.016 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 155247.911 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0010943190 + | Charge integration error : 0.0010943190 + | Normalization factor for density and gradient : 0.9999999253 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.212435E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148379E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.212639E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147859 eV/Angstrom + | Dipole correction potential jump : -0.15819825 eV + Time summed over all CPUs for potential: real work 4137.410 s, elapsed 4362.066 s + | RMS charge density error from multipole expansion : 0.425934E-01 + | Average real-space part of the electrostatic potential : -0.24845555 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.975 s, elapsed 12685.162 s + | Time get_set_full_local_matrix_scalapack: 1.972966 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.778 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.97504704 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99978714 eV (relative to internal zero) + | Occupation number: 1.99953261 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97193081 eV (relative to internal zero) + | Occupation number: 0.65942943 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02785633 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.44067197 Ha -13298297.23059805 eV + | XC energy correction : -34227.86522432 Ha -931387.60123317 eV + | XC potential correction : 44477.76717388 Ha 1210301.62426989 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 950.07471048 Ha 25852.84825055 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017387 Ha -0.00473133 eV + | --------------------------- + | Total energy : -839808.62520937 Ha -22852355.40698869 eV + | Total energy, T -> 0 : -839808.62538325 Ha -22852355.41172002 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555712 Ha -22852355.41645134 eV + + Derived energy quantities: + | Kinetic energy : 852310.08344156 Ha 23192537.39375547 eV + | Electrostatic energy : -1657890.84342662 Ha -45113505.19951100 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293791 Ha -2.25685528 eV + | Sum of eigenvalues per atom : -26229.38309783 eV + | Total energy (T->0) per atom : -45073.67931306 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932239 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.954372 s + Time summed over all CPUs for getting density from density matrix: real work 18206.077 s, elapsed 19978.577 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2683E-02 + | Change of sum of eigenvalues : -0.7690E+01 eV + | Change of total energy : 0.1734E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.044 s 120.011 s + | Charge density update : 43.837 s 43.840 s + | Density mixing & preconditioning : 7.919 s 7.876 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.629 s 8.629 s + | Integration : 24.878 s 24.880 s + | Solution of K.-S. eqns. : 34.605 s 34.645 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240614, Time : 155447.972 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997577538 + | Charge integration error : -0.0002422462 + | Normalization factor for density and gradient : 1.0000000165 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.153977E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.154147E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146807 eV/Angstrom + | Dipole correction potential jump : -0.15707205 eV + Time summed over all CPUs for potential: real work 4137.440 s, elapsed 4360.837 s + | RMS charge density error from multipole expansion : 0.425920E-01 + | Average real-space part of the electrostatic potential : -0.24845389 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.997 s, elapsed 12680.377 s + | Time get_set_full_local_matrix_scalapack: 1.979397 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.998 s + Finished solving standard eigenproblem + | Time : 21.818 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97459927 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99970868 eV (relative to internal zero) + | Occupation number: 1.99961624 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97132733 eV (relative to internal zero) + | Occupation number: 0.64356320 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02838135 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.15140163 Ha -13298289.35915153 eV + | XC energy correction : -34227.86458993 Ha -931387.58397049 eV + | XC potential correction : 44477.76633011 Ha 1210301.60130966 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.78564832 Ha 25844.98246893 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017421 Ha -0.00474045 eV + | --------------------------- + | Total energy : -839808.62521057 Ha -22852355.40702134 eV + | Total energy, T -> 0 : -839808.62538478 Ha -22852355.41176179 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555899 Ha -22852355.41650224 eV + + Derived energy quantities: + | Kinetic energy : 852310.11694860 Ha 23192538.30552838 eV + | Electrostatic energy : -1657890.87756925 Ha -45113506.12857922 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294732 Ha -2.25711150 eV + | Sum of eigenvalues per atom : -26229.36757229 eV + | Total energy (T->0) per atom : -45073.67931314 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932249 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.881506 s + Time summed over all CPUs for getting density from density matrix: real work 18211.423 s, elapsed 19991.554 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2675E-02 + | Change of sum of eigenvalues : 0.7871E+01 eV + | Change of total energy : -0.3265E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.046 s 120.009 s + | Charge density update : 43.836 s 43.838 s + | Density mixing & preconditioning : 7.918 s 7.872 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.625 s 8.625 s + | Integration : 24.869 s 24.870 s + | Solution of K.-S. eqns. : 34.651 s 34.656 s + | Total energy evaluation : 0.004 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240614, Time : 155648.029 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9996995456 + | Charge integration error : -0.0003004544 + | Normalization factor for density and gradient : 1.0000000205 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.639787E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148443E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.697592E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145690 eV/Angstrom + | Dipole correction potential jump : -0.15587774 eV + Time summed over all CPUs for potential: real work 4138.460 s, elapsed 4364.044 s + | RMS charge density error from multipole expansion : 0.425910E-01 + | Average real-space part of the electrostatic potential : -0.24845162 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11862.032 s, elapsed 12684.193 s + | Time get_set_full_local_matrix_scalapack: 1.972210 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.010 s + Finished solving standard eigenproblem + | Time : 21.654 s + Finished back-transformation of eigenvectors + | Time : 3.133 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97468444 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99970057 eV (relative to internal zero) + | Occupation number: 1.99959655 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97136808 eV (relative to internal zero) + | Occupation number: 0.63906650 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02833249 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.17591404 Ha -13298290.02616796 eV + | XC energy correction : -34227.86556642 Ha -931387.61054212 eV + | XC potential correction : 44477.76760229 Ha 1210301.63592760 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.80986149 Ha 25845.64134277 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017429 Ha -0.00474278 eV + | --------------------------- + | Total energy : -839808.62521411 Ha -22852355.40711761 eV + | Total energy, T -> 0 : -839808.62538841 Ha -22852355.41186039 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62556270 Ha -22852355.41660317 eV + + Derived energy quantities: + | Kinetic energy : 852310.16586070 Ha 23192539.63649422 eV + | Electrostatic energy : -1657890.92550839 Ha -45113507.43306971 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295219 Ha -2.25724407 eV + | Sum of eigenvalues per atom : -26229.36888791 eV + | Total energy (T->0) per atom : -45073.67931333 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932269 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.988539 s + Time summed over all CPUs for getting density from density matrix: real work 18210.217 s, elapsed 20001.845 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3095E-02 + | Change of sum of eigenvalues : -0.6670E+00 eV + | Change of total energy : -0.9627E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.018 s 119.985 s + | Charge density update : 43.921 s 43.923 s + | Density mixing & preconditioning : 7.915 s 7.871 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.652 s 8.653 s + | Integration : 24.876 s 24.877 s + | Solution of K.-S. eqns. : 34.515 s 34.519 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240614, Time : 155848.066 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9995477417 + | Charge integration error : -0.0004522583 + | Normalization factor for density and gradient : 1.0000000309 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.732410E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148453E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.733111E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148247 eV/Angstrom + | Dipole correction potential jump : -0.15861334 eV + Time summed over all CPUs for potential: real work 4137.461 s, elapsed 4357.099 s + | RMS charge density error from multipole expansion : 0.425900E-01 + | Average real-space part of the electrostatic potential : -0.24844840 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.227 s, elapsed 12673.876 s + | Time get_set_full_local_matrix_scalapack: 1.960155 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.001 s + Finished solving standard eigenproblem + | Time : 21.639 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97445191 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99960146 eV (relative to internal zero) + | Occupation number: 1.99962443 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97125735 eV (relative to internal zero) + | Occupation number: 0.65142855 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02834411 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.11429464 Ha -13298288.34941877 eV + | XC energy correction : -34227.86478916 Ha -931387.58939191 eV + | XC potential correction : 44477.76660913 Ha 1210301.60890237 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.74846631 Ha 25843.97069505 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017405 Ha -0.00473603 eV + | --------------------------- + | Total energy : -839808.62520579 Ha -22852355.40689117 eV + | Total energy, T -> 0 : -839808.62537984 Ha -22852355.41162719 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555388 Ha -22852355.41636322 eV + + Derived energy quantities: + | Kinetic energy : 852310.15222031 Ha 23192539.26532034 eV + | Electrostatic energy : -1657890.91263694 Ha -45113507.08281960 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295614 Ha -2.25735139 eV + | Sum of eigenvalues per atom : -26229.36558071 eV + | Total energy (T->0) per atom : -45073.67931287 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932222 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.328 s + | Time get_set_full_local_matrix_scalapack: 1.909976 s + Time summed over all CPUs for getting density from density matrix: real work 18205.364 s, elapsed 19953.336 s + Integration grid: deviation in total charge ( - N_e) = 3.219611E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3952E-02 + | Change of sum of eigenvalues : 0.1677E+01 eV + | Change of total energy : 0.2264E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.776 s 119.738 s + | Charge density update : 43.776 s 43.779 s + | Density mixing & preconditioning : 7.914 s 7.865 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.642 s 8.643 s + | Integration : 24.855 s 24.856 s + | Solution of K.-S. eqns. : 34.449 s 34.453 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240614, Time : 160047.854 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998643749 + | Charge integration error : -0.0001356251 + | Normalization factor for density and gradient : 1.0000000093 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.144706E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148478E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.145097E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146322 eV/Angstrom + | Dipole correction potential jump : -0.15655330 eV + Time summed over all CPUs for potential: real work 4138.101 s, elapsed 4364.626 s + | RMS charge density error from multipole expansion : 0.425898E-01 + | Average real-space part of the electrostatic potential : -0.24844838 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11861.139 s, elapsed 12687.684 s + | Time get_set_full_local_matrix_scalapack: 1.987310 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.020 s + Finished solving standard eigenproblem + | Time : 21.609 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97450154 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99956276 eV (relative to internal zero) + | Occupation number: 1.99960618 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97122982 eV (relative to internal zero) + | Occupation number: 0.64358533 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02833294 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.08734568 Ha -13298287.61610032 eV + | XC energy correction : -34227.86664455 Ha -931387.63987954 eV + | XC potential correction : 44477.76901547 Ha 1210301.67438210 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.72096285 Ha 25843.22228794 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017421 Ha -0.00474038 eV + | --------------------------- + | Total energy : -839808.62520934 Ha -22852355.40698772 eV + | Total energy, T -> 0 : -839808.62538354 Ha -22852355.41172810 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555775 Ha -22852355.41646848 eV + + Derived energy quantities: + | Kinetic energy : 852310.21690503 Ha 23192541.02548110 eV + | Electrostatic energy : -1657890.97546982 Ha -45113508.79258928 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295702 Ha -2.25737541 eV + | Sum of eigenvalues per atom : -26229.36413432 eV + | Total energy (T->0) per atom : -45073.67931307 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932242 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.938206 s + Time summed over all CPUs for getting density from density matrix: real work 18205.906 s, elapsed 20019.068 s + Integration grid: deviation in total charge ( - N_e) = 3.110472E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1989E-02 + | Change of sum of eigenvalues : 0.7333E+00 eV + | Change of total energy : -0.9655E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.933 s 119.897 s + | Charge density update : 43.900 s 43.902 s + | Density mixing & preconditioning : 7.914 s 7.867 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.632 s 8.633 s + | Integration : 24.883 s 24.884 s + | Solution of K.-S. eqns. : 34.465 s 34.469 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240614, Time : 160247.802 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000879125 + | Charge integration error : 0.0000879125 + | Normalization factor for density and gradient : 0.9999999940 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.198265E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148479E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.198382E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146349 eV/Angstrom + | Dipole correction potential jump : -0.15658200 eV + Time summed over all CPUs for potential: real work 4137.861 s, elapsed 4356.161 s + | RMS charge density error from multipole expansion : 0.425899E-01 + | Average real-space part of the electrostatic potential : -0.24844882 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.369 s, elapsed 12682.248 s + | Time get_set_full_local_matrix_scalapack: 1.968263 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.008 s + Finished solving standard eigenproblem + | Time : 21.696 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97449374 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99956442 eV (relative to internal zero) + | Occupation number: 1.99960817 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121545 eV (relative to internal zero) + | Occupation number: 0.64291972 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02834896 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.08115408 Ha -13298287.44761827 eV + | XC energy correction : -34227.86650787 Ha -931387.63616028 eV + | XC potential correction : 44477.76883221 Ha 1210301.66939526 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.71481739 Ha 25843.05506136 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017421 Ha -0.00474056 eV + | --------------------------- + | Total energy : -839808.62520978 Ha -22852355.40699984 eV + | Total energy, T -> 0 : -839808.62538400 Ha -22852355.41174040 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555821 Ha -22852355.41648096 eV + + Derived energy quantities: + | Kinetic energy : 852310.21463720 Ha 23192540.96377024 eV + | Electrostatic energy : -1657890.97333911 Ha -45113508.73460981 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295716 Ha -2.25737928 eV + | Sum of eigenvalues per atom : -26229.36380201 eV + | Total energy (T->0) per atom : -45073.67931310 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932245 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.933021 s + Time summed over all CPUs for getting density from density matrix: real work 18205.561 s, elapsed 19981.424 s + Integration grid: deviation in total charge ( - N_e) = 3.092282E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3144E-02 + | Change of sum of eigenvalues : 0.1685E+00 eV + | Change of total energy : -0.1212E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.873 s 119.837 s + | Charge density update : 43.806 s 43.809 s + | Density mixing & preconditioning : 7.912 s 7.864 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.616 s 8.616 s + | Integration : 24.873 s 24.874 s + | Solution of K.-S. eqns. : 34.527 s 34.532 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240614, Time : 160447.681 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001074512 + | Charge integration error : 0.0001074512 + | Normalization factor for density and gradient : 0.9999999927 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.123570E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148493E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.123363E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146793 eV/Angstrom + | Dipole correction potential jump : -0.15705741 eV + Time summed over all CPUs for potential: real work 4137.481 s, elapsed 4358.879 s + | RMS charge density error from multipole expansion : 0.425900E-01 + | Average real-space part of the electrostatic potential : -0.24844956 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11861.844 s, elapsed 12684.614 s + | Time get_set_full_local_matrix_scalapack: 1.978404 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.989 s + Finished solving standard eigenproblem + | Time : 21.791 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97445821 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99952818 eV (relative to internal zero) + | Occupation number: 1.99960803 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121289 eV (relative to internal zero) + | Occupation number: 0.64626515 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02831529 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.06927064 Ha -13298287.12425360 eV + | XC energy correction : -34227.86671550 Ha -931387.64181034 eV + | XC potential correction : 44477.76908868 Ha 1210301.67637425 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.70288656 Ha 25842.73040701 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017415 Ha -0.00473895 eV + | --------------------------- + | Total energy : -839808.62520834 Ha -22852355.40696059 eV + | Total energy, T -> 0 : -839808.62538250 Ha -22852355.41169953 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555665 Ha -22852355.41643848 eV + + Derived energy quantities: + | Kinetic energy : 852310.22867228 Ha 23192541.34568421 eV + | Electrostatic energy : -1657890.98716511 Ha -45113509.11083446 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295768 Ha -2.25739340 eV + | Sum of eigenvalues per atom : -26229.36316421 eV + | Total energy (T->0) per atom : -45073.67931302 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932236 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.300 s + | Time get_set_full_local_matrix_scalapack: 1.932883 s + Time summed over all CPUs for getting density from density matrix: real work 18211.013 s, elapsed 20012.013 s + Integration grid: deviation in total charge ( - N_e) = 3.110472E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3218E-02 + | Change of sum of eigenvalues : 0.3234E+00 eV + | Change of total energy : 0.3925E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.055 s 120.026 s + | Charge density update : 43.891 s 43.894 s + | Density mixing & preconditioning : 7.912 s 7.873 s + | Hartree multipole update : 0.092 s 0.093 s + | Hartree multipole summation : 8.621 s 8.621 s + | Integration : 24.876 s 24.878 s + | Solution of K.-S. eqns. : 34.609 s 34.615 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240614, Time : 160647.756 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002778157 + | Charge integration error : 0.0002778157 + | Normalization factor for density and gradient : 0.9999999810 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.418875E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148497E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.422146E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147747 eV/Angstrom + | Dipole correction potential jump : -0.15807869 eV + Time summed over all CPUs for potential: real work 4137.437 s, elapsed 4363.033 s + | RMS charge density error from multipole expansion : 0.425904E-01 + | Average real-space part of the electrostatic potential : -0.24845117 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.640 s, elapsed 12678.323 s + | Time get_set_full_local_matrix_scalapack: 1.990624 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.022 s + Finished solving standard eigenproblem + | Time : 21.705 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97446153 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99954874 eV (relative to internal zero) + | Occupation number: 1.99961164 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97128075 eV (relative to internal zero) + | Occupation number: 0.65283220 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02826799 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.10562365 Ha -13298288.11346912 eV + | XC energy correction : -34227.86624921 Ha -931387.62912188 eV + | XC potential correction : 44477.76847229 Ha 1210301.65960140 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.73939291 Ha 25843.72379526 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017402 Ha -0.00473541 eV + | --------------------------- + | Total energy : -839808.62520510 Ha -22852355.40687224 eV + | Total energy, T -> 0 : -839808.62537912 Ha -22852355.41160764 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555314 Ha -22852355.41634304 eV + + Derived energy quantities: + | Kinetic energy : 852310.20869115 Ha 23192540.80197014 eV + | Electrostatic energy : -1657890.96764703 Ha -45113508.57972049 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295389 Ha -2.25729025 eV + | Sum of eigenvalues per atom : -26229.36511532 eV + | Total energy (T->0) per atom : -45073.67931284 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932218 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.920940 s + Time summed over all CPUs for getting density from density matrix: real work 18207.355 s, elapsed 19962.230 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2861E-02 + | Change of sum of eigenvalues : -0.9892E+00 eV + | Change of total energy : 0.8836E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.937 s 119.903 s + | Charge density update : 43.798 s 43.801 s + | Density mixing & preconditioning : 7.909 s 7.864 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.629 s 8.629 s + | Integration : 24.865 s 24.866 s + | Solution of K.-S. eqns. : 34.577 s 34.586 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240614, Time : 160847.728 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001399117 + | Charge integration error : 0.0001399117 + | Normalization factor for density and gradient : 0.9999999905 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.380324E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148505E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.380218E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148468 eV/Angstrom + | Dipole correction potential jump : -0.15884925 eV + Time summed over all CPUs for potential: real work 4138.018 s, elapsed 4361.835 s + | RMS charge density error from multipole expansion : 0.425901E-01 + | Average real-space part of the electrostatic potential : -0.24845164 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.674 s, elapsed 12689.292 s + | Time get_set_full_local_matrix_scalapack: 1.983484 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.010 s + Finished solving standard eigenproblem + | Time : 21.632 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434067 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99956409 eV (relative to internal zero) + | Occupation number: 1.99963909 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97119452 eV (relative to internal zero) + | Occupation number: 0.65636889 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02836957 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.07204257 Ha -13298287.19968171 eV + | XC energy correction : -34227.86546243 Ha -931387.60771232 eV + | XC potential correction : 44477.76744472 Ha 1210301.63163973 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.70605414 Ha 25842.81660116 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473420 eV + | --------------------------- + | Total energy : -839808.62520358 Ha -22852355.40683104 eV + | Total energy, T -> 0 : -839808.62537756 Ha -22852355.41156523 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555154 Ha -22852355.41629943 eV + + Derived energy quantities: + | Kinetic energy : 852310.18761976 Ha 23192540.22858836 eV + | Electrostatic energy : -1657890.94736091 Ha -45113508.02770709 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295098 Ha -2.25721114 eV + | Sum of eigenvalues per atom : -26229.36331298 eV + | Total energy (T->0) per atom : -45073.67931275 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932209 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.982145 s + Time summed over all CPUs for getting density from density matrix: real work 18205.456 s, elapsed 19959.513 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1758E-02 + | Change of sum of eigenvalues : 0.9138E+00 eV + | Change of total energy : 0.4120E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.000 s 119.950 s + | Charge density update : 43.855 s 43.856 s + | Density mixing & preconditioning : 7.933 s 7.872 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.664 s 8.665 s + | Integration : 24.898 s 24.901 s + | Solution of K.-S. eqns. : 34.482 s 34.487 s + | Total energy evaluation : 0.008 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240614, Time : 161047.738 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999355177 + | Charge integration error : -0.0000644823 + | Normalization factor for density and gradient : 1.0000000044 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.511338E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148520E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.509284E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148629 eV/Angstrom + | Dipole correction potential jump : -0.15902230 eV + Time summed over all CPUs for potential: real work 4139.203 s, elapsed 4364.162 s + | RMS charge density error from multipole expansion : 0.425897E-01 + | Average real-space part of the electrostatic potential : -0.24845145 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.191 s, elapsed 12679.126 s + | Time get_set_full_local_matrix_scalapack: 1.995914 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.006 s + Finished solving standard eigenproblem + | Time : 21.655 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97434159 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99955804 eV (relative to internal zero) + | Occupation number: 1.99963773 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97121491 eV (relative to internal zero) + | Occupation number: 0.65836004 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02834312 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.07748839 Ha -13298287.34786977 eV + | XC energy correction : -34227.86630881 Ha -931387.63074373 eV + | XC potential correction : 44477.76854060 Ha 1210301.66146018 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.71125057 Ha 25842.95800312 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017392 Ha -0.00473271 eV + | --------------------------- + | Total energy : -839808.62520347 Ha -22852355.40682812 eV + | Total energy, T -> 0 : -839808.62537740 Ha -22852355.41156083 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555132 Ha -22852355.41629354 eV + + Derived energy quantities: + | Kinetic energy : 852310.21998344 Ha 23192541.10924893 eV + | Electrostatic energy : -1657890.97887810 Ha -45113508.88533331 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294955 Ha -2.25717204 eV + | Sum of eigenvalues per atom : -26229.36360527 eV + | Total energy (T->0) per atom : -45073.67931274 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932208 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.958131 s + Time summed over all CPUs for getting density from density matrix: real work 18203.136 s, elapsed 19938.594 s + Integration grid: deviation in total charge ( - N_e) = 3.055902E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8799E-03 + | Change of sum of eigenvalues : -0.1482E+00 eV + | Change of total energy : 0.2921E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.842 s 119.807 s + | Charge density update : 43.753 s 43.755 s + | Density mixing & preconditioning : 7.921 s 7.871 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.645 s 8.646 s + | Integration : 24.869 s 24.870 s + | Solution of K.-S. eqns. : 34.507 s 34.512 s + | Total energy evaluation : 0.007 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240614, Time : 161247.596 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999069757 + | Charge integration error : -0.0000930243 + | Normalization factor for density and gradient : 1.0000000063 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.784776E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148525E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.784863E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148274 eV/Angstrom + | Dipole correction potential jump : -0.15864243 eV + Time summed over all CPUs for potential: real work 4138.394 s, elapsed 4363.365 s + | RMS charge density error from multipole expansion : 0.425894E-01 + | Average real-space part of the electrostatic potential : -0.24845123 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11859.872 s, elapsed 12680.622 s + | Time get_set_full_local_matrix_scalapack: 1.973169 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.011 s + Finished solving standard eigenproblem + | Time : 21.652 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97436600 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99958759 eV (relative to internal zero) + | Occupation number: 1.99963873 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97123322 eV (relative to internal zero) + | Occupation number: 0.65773542 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02835437 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02835991 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.08061955 Ha -13298287.43307298 eV + | XC energy correction : -34227.86689440 Ha -931387.64667834 eV + | XC potential correction : 44477.76930101 Ha 1210301.68215219 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.71420720 Ha 25843.03845719 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017395 Ha -0.00473341 eV + | --------------------------- + | Total energy : -839808.62520317 Ha -22852355.40681984 eV + | Total energy, T -> 0 : -839808.62537712 Ha -22852355.41155326 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555107 Ha -22852355.41628667 eV + + Derived energy quantities: + | Kinetic energy : 852310.24161972 Ha 23192541.69800216 eV + | Electrostatic energy : -1657890.99992849 Ha -45113509.45814367 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294838 Ha -2.25714038 eV + | Sum of eigenvalues per atom : -26229.36377332 eV + | Total energy (T->0) per atom : -45073.67931273 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 1.901562 s + Time summed over all CPUs for getting density from density matrix: real work 18211.489 s, elapsed 19996.246 s + Integration grid: deviation in total charge ( - N_e) = 3.237801E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8045E-03 + | Change of sum of eigenvalues : -0.8520E-01 eV + | Change of total energy : 0.8271E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.892 s 119.853 s + | Charge density update : 43.838 s 43.841 s + | Density mixing & preconditioning : 7.923 s 7.875 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.632 s 8.633 s + | Integration : 24.868 s 24.870 s + | Solution of K.-S. eqns. : 34.490 s 34.494 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240614, Time : 161447.496 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999946814 + | Charge integration error : -0.0000053186 + | Normalization factor for density and gradient : 1.0000000004 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.745556E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148521E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.744947E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147676 eV/Angstrom + | Dipole correction potential jump : -0.15800266 eV + Time summed over all CPUs for potential: real work 4137.749 s, elapsed 4364.302 s + | RMS charge density error from multipole expansion : 0.425894E-01 + | Average real-space part of the electrostatic potential : -0.24845217 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.421 s, elapsed 12686.302 s + | Time get_set_full_local_matrix_scalapack: 1.990230 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.989 s + Finished solving standard eigenproblem + | Time : 21.690 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97460095 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99971234 eV (relative to internal zero) + | Occupation number: 1.99961665 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97148062 eV (relative to internal zero) + | Occupation number: 0.65900870 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02823172 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02824131 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.20916827 Ha -13298290.93106176 eV + | XC energy correction : -34227.86753644 Ha -931387.66414925 eV + | XC potential correction : 44477.77012996 Ha 1210301.70470883 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.84256907 Ha 25846.53136149 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017393 Ha -0.00473286 eV + | --------------------------- + | Total energy : -839808.62520312 Ha -22852355.40681860 eV + | Total energy, T -> 0 : -839808.62537705 Ha -22852355.41155146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555098 Ha -22852355.41628432 eV + + Derived energy quantities: + | Kinetic energy : 852310.26075073 Ha 23192542.21858328 eV + | Electrostatic energy : -1657891.01841741 Ha -45113509.96125261 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294347 Ha -2.25700662 eV + | Sum of eigenvalues per atom : -26229.37067271 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.908240 s + Time summed over all CPUs for getting density from density matrix: real work 18209.062 s, elapsed 20009.887 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6484E-03 + | Change of sum of eigenvalues : -0.3498E+01 eV + | Change of total energy : 0.1245E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.956 s 119.924 s + | Charge density update : 43.855 s 43.858 s + | Density mixing & preconditioning : 7.922 s 7.879 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.631 s 8.632 s + | Integration : 24.880 s 24.882 s + | Solution of K.-S. eqns. : 34.527 s 34.532 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240614, Time : 161647.466 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999225334 + | Charge integration error : -0.0000774666 + | Normalization factor for density and gradient : 1.0000000053 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.114175E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148518E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.113779E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147174 eV/Angstrom + | Dipole correction potential jump : -0.15746551 eV + Time summed over all CPUs for potential: real work 4137.892 s, elapsed 4362.869 s + | RMS charge density error from multipole expansion : 0.425890E-01 + | Average real-space part of the electrostatic potential : -0.24845221 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11865.112 s, elapsed 12686.617 s + | Time get_set_full_local_matrix_scalapack: 1.992846 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.005 s + Finished solving standard eigenproblem + | Time : 21.746 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97459838 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99976574 eV (relative to internal zero) + | Occupation number: 1.99962802 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97144455 eV (relative to internal zero) + | Occupation number: 0.65558361 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02832119 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02832687 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.19929611 Ha -13298290.66242646 eV + | XC energy correction : -34227.86724452 Ha -931387.65620557 eV + | XC potential correction : 44477.76974503 Ha 1210301.69423451 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.83279027 Ha 25846.26526673 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017402 Ha -0.00473541 eV + | --------------------------- + | Total energy : -839808.62520276 Ha -22852355.40680870 eV + | Total energy, T -> 0 : -839808.62537678 Ha -22852355.41154411 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555081 Ha -22852355.41627952 eV + + Derived energy quantities: + | Kinetic energy : 852310.26383723 Ha 23192542.30257138 eV + | Electrostatic energy : -1657891.02179547 Ha -45113510.05317451 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294282 Ha -2.25698888 eV + | Sum of eigenvalues per atom : -26229.37014285 eV + | Total energy (T->0) per atom : -45073.67931271 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.304 s + | Time get_set_full_local_matrix_scalapack: 1.893240 s + Time summed over all CPUs for getting density from density matrix: real work 18205.526 s, elapsed 20010.712 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5019E-03 + | Change of sum of eigenvalues : 0.2686E+00 eV + | Change of total energy : 0.9896E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.020 s 119.987 s + | Charge density update : 43.852 s 43.854 s + | Density mixing & preconditioning : 7.920 s 7.877 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.629 s 8.629 s + | Integration : 24.880 s 24.882 s + | Solution of K.-S. eqns. : 34.595 s 34.599 s + | Total energy evaluation : 0.005 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240614, Time : 161847.501 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999806571 + | Charge integration error : -0.0000193429 + | Normalization factor for density and gradient : 1.0000000013 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.610036E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148515E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.612607E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147018 eV/Angstrom + | Dipole correction potential jump : -0.15729849 eV + Time summed over all CPUs for potential: real work 4140.508 s, elapsed 4363.654 s + | RMS charge density error from multipole expansion : 0.425890E-01 + | Average real-space part of the electrostatic potential : -0.24845241 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11861.397 s, elapsed 12688.619 s + | Time get_set_full_local_matrix_scalapack: 1.976135 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.972 s + Finished solving standard eigenproblem + | Time : 21.644 s + Finished back-transformation of eigenvectors + | Time : 3.130 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97463041 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99977831 eV (relative to internal zero) + | Occupation number: 1.99962410 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97147828 eV (relative to internal zero) + | Occupation number: 0.65575699 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02830003 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02830818 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.21761943 Ha -13298291.16102942 eV + | XC energy correction : -34227.86713341 Ha -931387.65318218 eV + | XC potential correction : 44477.76959899 Ha 1210301.69026049 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.85114852 Ha 25846.76482011 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017402 Ha -0.00473542 eV + | --------------------------- + | Total energy : -839808.62520277 Ha -22852355.40680891 eV + | Total energy, T -> 0 : -839808.62537679 Ha -22852355.41154433 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555082 Ha -22852355.41627976 eV + + Derived energy quantities: + | Kinetic energy : 852310.26231802 Ha 23192542.26123152 eV + | Electrostatic energy : -1657891.02038738 Ha -45113510.01485823 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294210 Ha -2.25696945 eV + | Sum of eigenvalues per atom : -26229.37112629 eV + | Total energy (T->0) per atom : -45073.67931271 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.294 s + | Time get_set_full_local_matrix_scalapack: 1.931396 s + Time summed over all CPUs for getting density from density matrix: real work 18211.940 s, elapsed 19989.370 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3170E-03 + | Change of sum of eigenvalues : -0.4986E+00 eV + | Change of total energy : -0.2059E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.890 s 119.856 s + | Charge density update : 43.840 s 43.843 s + | Density mixing & preconditioning : 7.905 s 7.861 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.633 s 8.634 s + | Integration : 24.885 s 24.886 s + | Solution of K.-S. eqns. : 34.471 s 34.478 s + | Total energy evaluation : 0.018 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240614, Time : 162047.407 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999733292 + | Charge integration error : -0.0000266708 + | Normalization factor for density and gradient : 1.0000000018 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.177832E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148509E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.178331E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147094 eV/Angstrom + | Dipole correction potential jump : -0.15738001 eV + Time summed over all CPUs for potential: real work 4137.861 s, elapsed 4360.565 s + | RMS charge density error from multipole expansion : 0.425889E-01 + | Average real-space part of the electrostatic potential : -0.24845295 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11860.577 s, elapsed 12685.619 s + | Time get_set_full_local_matrix_scalapack: 1.973849 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.932 s + Finished solving standard eigenproblem + | Time : 21.465 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97464177 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99980092 eV (relative to internal zero) + | Occupation number: 1.99962637 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97150586 eV (relative to internal zero) + | Occupation number: 0.65741551 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02829506 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02830086 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.23175651 Ha -13298291.54571906 eV + | XC energy correction : -34227.86678849 Ha -931387.64379633 eV + | XC potential correction : 44477.76914542 Ha 1210301.67791822 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.86539416 Ha 25847.15246386 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017399 Ha -0.00473456 eV + | --------------------------- + | Total energy : -839808.62520285 Ha -22852355.40681121 eV + | Total energy, T -> 0 : -839808.62537684 Ha -22852355.41154577 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555084 Ha -22852355.41628033 eV + + Derived energy quantities: + | Kinetic energy : 852310.25691187 Ha 23192542.11412256 eV + | Electrostatic energy : -1657891.01532623 Ha -45113509.87713744 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293999 Ha -2.25691186 eV + | Sum of eigenvalues per atom : -26229.37188505 eV + | Total energy (T->0) per atom : -45073.67931271 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.338 s + | Time get_set_full_local_matrix_scalapack: 1.871028 s + Time summed over all CPUs for getting density from density matrix: real work 18174.580 s, elapsed 19915.047 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3058E-03 + | Change of sum of eigenvalues : -0.3847E+00 eV + | Change of total energy : -0.2300E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.472 s 119.436 s + | Charge density update : 43.674 s 43.676 s + | Density mixing & preconditioning : 7.920 s 7.874 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.625 s 8.625 s + | Integration : 24.879 s 24.880 s + | Solution of K.-S. eqns. : 34.233 s 34.240 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240614, Time : 162246.893 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999257301 + | Charge integration error : -0.0000742699 + | Normalization factor for density and gradient : 1.0000000051 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.255067E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148495E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.254863E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146600 eV/Angstrom + | Dipole correction potential jump : -0.15685065 eV + Time summed over all CPUs for potential: real work 4138.244 s, elapsed 4360.064 s + | RMS charge density error from multipole expansion : 0.425888E-01 + | Average real-space part of the electrostatic potential : -0.24845314 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11852.362 s, elapsed 12684.743 s + | Time get_set_full_local_matrix_scalapack: 1.965277 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.910 s + Finished solving standard eigenproblem + | Time : 21.416 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97470519 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99983333 eV (relative to internal zero) + | Occupation number: 1.99962008 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97154898 eV (relative to internal zero) + | Occupation number: 0.65534044 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828434 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828900 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.25853833 Ha -13298292.27448954 eV + | XC energy correction : -34227.86657378 Ha -931387.63795390 eV + | XC potential correction : 44477.76886691 Ha 1210301.67033963 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.89223980 Ha 25847.88297087 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017404 Ha -0.00473585 eV + | --------------------------- + | Total energy : -839808.62520284 Ha -22852355.40681084 eV + | Total energy, T -> 0 : -839808.62537688 Ha -22852355.41154669 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555092 Ha -22852355.41628254 eV + + Derived energy quantities: + | Kinetic energy : 852310.25104862 Ha 23192541.95457540 eV + | Electrostatic energy : -1657891.00967767 Ha -45113509.72343235 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293855 Ha -2.25687280 eV + | Sum of eigenvalues per atom : -26229.37332246 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.273 s + | Time get_set_full_local_matrix_scalapack: 1.949913 s + Time summed over all CPUs for getting density from density matrix: real work 18172.929 s, elapsed 19949.283 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2746E-03 + | Change of sum of eigenvalues : -0.7288E+00 eV + | Change of total energy : 0.3675E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.573 s 119.537 s + | Charge density update : 43.756 s 43.759 s + | Density mixing & preconditioning : 7.917 s 7.870 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.623 s 8.623 s + | Integration : 24.877 s 24.879 s + | Solution of K.-S. eqns. : 34.262 s 34.265 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240614, Time : 162446.475 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000391035 + | Charge integration error : 0.0000391035 + | Normalization factor for density and gradient : 0.9999999973 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.447295E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148486E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.447333E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146837 eV/Angstrom + | Dipole correction potential jump : -0.15710475 eV + Time summed over all CPUs for potential: real work 4137.935 s, elapsed 4353.373 s + | RMS charge density error from multipole expansion : 0.425889E-01 + | Average real-space part of the electrostatic potential : -0.24845378 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11852.531 s, elapsed 12684.079 s + | Time get_set_full_local_matrix_scalapack: 1.975048 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.463 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97471317 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99985660 eV (relative to internal zero) + | Occupation number: 1.99962319 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97157037 eV (relative to internal zero) + | Occupation number: 0.65671063 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828623 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02829125 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27290935 Ha -13298292.66554482 eV + | XC energy correction : -34227.86622395 Ha -931387.62843441 eV + | XC potential correction : 44477.76840860 Ha 1210301.65786826 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.90671922 Ha 25848.27697595 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017400 Ha -0.00473488 eV + | --------------------------- + | Total energy : -839808.62520292 Ha -22852355.40681292 eV + | Total energy, T -> 0 : -839808.62537692 Ha -22852355.41154780 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555092 Ha -22852355.41628268 eV + + Derived energy quantities: + | Kinetic energy : 852310.24007100 Ha 23192541.65585940 eV + | Electrostatic energy : -1657890.99904997 Ha -45113509.43423791 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293637 Ha -2.25681344 eV + | Sum of eigenvalues per atom : -26229.37409378 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.926931 s + Time summed over all CPUs for getting density from density matrix: real work 18170.234 s, elapsed 19945.228 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3910E-03 + | Change of sum of eigenvalues : -0.3911E+00 eV + | Change of total energy : -0.2075E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.622 s 119.589 s + | Charge density update : 43.723 s 43.726 s + | Density mixing & preconditioning : 7.920 s 7.879 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.610 s 8.611 s + | Integration : 24.875 s 24.877 s + | Solution of K.-S. eqns. : 34.351 s 34.355 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240614, Time : 162646.110 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000229438 + | Charge integration error : 0.0000229438 + | Normalization factor for density and gradient : 0.9999999984 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.665502E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148478E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.665021E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146749 eV/Angstrom + | Dipole correction potential jump : -0.15701075 eV + Time summed over all CPUs for potential: real work 4137.156 s, elapsed 4357.377 s + | RMS charge density error from multipole expansion : 0.425889E-01 + | Average real-space part of the electrostatic potential : -0.24845415 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11853.525 s, elapsed 12676.268 s + | Time get_set_full_local_matrix_scalapack: 1.977479 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.573 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97473466 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99987657 eV (relative to internal zero) + | Occupation number: 1.99962289 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158821 eV (relative to internal zero) + | Occupation number: 0.65633739 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828837 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02829367 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.28445559 Ha -13298292.97973397 eV + | XC energy correction : -34227.86611075 Ha -931387.62535402 eV + | XC potential correction : 44477.76826019 Ha 1210301.65382996 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91830064 Ha 25848.59212241 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017401 Ha -0.00473510 eV + | --------------------------- + | Total energy : -839808.62520294 Ha -22852355.40681352 eV + | Total energy, T -> 0 : -839808.62537695 Ha -22852355.41154862 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555096 Ha -22852355.41628372 eV + + Derived energy quantities: + | Kinetic energy : 852310.23510221 Ha 23192541.52065152 eV + | Electrostatic energy : -1657890.99419440 Ha -45113509.30211102 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293503 Ha -2.25677690 eV + | Sum of eigenvalues per atom : -26229.37471348 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.904670 s + Time summed over all CPUs for getting density from density matrix: real work 18170.302 s, elapsed 19945.100 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1881E-03 + | Change of sum of eigenvalues : -0.3142E+00 eV + | Change of total energy : -0.6051E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.537 s 119.504 s + | Charge density update : 43.704 s 43.706 s + | Density mixing & preconditioning : 7.915 s 7.872 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.618 s 8.618 s + | Integration : 24.860 s 24.861 s + | Solution of K.-S. eqns. : 34.299 s 34.303 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240614, Time : 162845.664 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000451190 + | Charge integration error : 0.0000451190 + | Normalization factor for density and gradient : 0.9999999969 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.243764E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148474E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.243864E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146875 eV/Angstrom + | Dipole correction potential jump : -0.15714550 eV + Time summed over all CPUs for potential: real work 4137.141 s, elapsed 4360.493 s + | RMS charge density error from multipole expansion : 0.425889E-01 + | Average real-space part of the electrostatic potential : -0.24845452 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11852.234 s, elapsed 12675.280 s + | Time get_set_full_local_matrix_scalapack: 1.994272 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.872 s + Finished solving standard eigenproblem + | Time : 21.503 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97473403 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99988045 eV (relative to internal zero) + | Occupation number: 1.99962380 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97159880 eV (relative to internal zero) + | Occupation number: 0.65748387 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828165 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828620 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.28797038 Ha -13298293.07537628 eV + | XC energy correction : -34227.86608510 Ha -931387.62465616 eV + | XC potential correction : 44477.76822536 Ha 1210301.65288214 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.92182452 Ha 25848.68801185 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017399 Ha -0.00473439 eV + | --------------------------- + | Total energy : -839808.62520304 Ha -22852355.40681637 eV + | Total energy, T -> 0 : -839808.62537703 Ha -22852355.41155076 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555101 Ha -22852355.41628515 eV + + Derived energy quantities: + | Kinetic energy : 852310.23193251 Ha 23192541.43439958 eV + | Electrostatic energy : -1657890.99105045 Ha -45113509.21655979 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293399 Ha -2.25674877 eV + | Sum of eigenvalues per atom : -26229.37490212 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.276 s + | Time get_set_full_local_matrix_scalapack: 1.918577 s + Time summed over all CPUs for getting density from density matrix: real work 18169.760 s, elapsed 19924.003 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1801E-03 + | Change of sum of eigenvalues : -0.9564E-01 eV + | Change of total energy : -0.2845E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.465 s 119.429 s + | Charge density update : 43.677 s 43.679 s + | Density mixing & preconditioning : 7.918 s 7.872 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.624 s 8.625 s + | Integration : 24.858 s 24.859 s + | Solution of K.-S. eqns. : 34.235 s 34.242 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240614, Time : 163045.144 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999870310 + | Charge integration error : -0.0000129690 + | Normalization factor for density and gradient : 1.0000000009 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.695742E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148469E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.695666E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146681 eV/Angstrom + | Dipole correction potential jump : -0.15693746 eV + Time summed over all CPUs for potential: real work 4137.818 s, elapsed 4363.044 s + | RMS charge density error from multipole expansion : 0.425888E-01 + | Average real-space part of the electrostatic potential : -0.24845448 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11853.176 s, elapsed 12674.183 s + | Time get_set_full_local_matrix_scalapack: 2.005569 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.873 s + Finished solving standard eigenproblem + | Time : 21.433 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97475740 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99988268 eV (relative to internal zero) + | Occupation number: 1.99961950 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97161661 eV (relative to internal zero) + | Occupation number: 0.65691649 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02826607 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02826939 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.29529920 Ha -13298293.27480369 eV + | XC energy correction : -34227.86626625 Ha -931387.62958556 eV + | XC potential correction : 44477.76846215 Ha 1210301.65932562 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.92909775 Ha 25848.88592673 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017400 Ha -0.00473476 eV + | --------------------------- + | Total energy : -839808.62520298 Ha -22852355.40681479 eV + | Total energy, T -> 0 : -839808.62537698 Ha -22852355.41154956 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555098 Ha -22852355.41628432 eV + + Derived energy quantities: + | Kinetic energy : 852310.23528365 Ha 23192541.52558876 eV + | Electrostatic energy : -1657890.99422038 Ha -45113509.30281799 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293397 Ha -2.25674816 eV + | Sum of eigenvalues per atom : -26229.37529547 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.332 s + | Time get_set_full_local_matrix_scalapack: 1.857032 s + Time summed over all CPUs for getting density from density matrix: real work 18171.726 s, elapsed 19922.177 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1969E-03 + | Change of sum of eigenvalues : -0.1994E+00 eV + | Change of total energy : 0.1571E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.472 s 119.433 s + | Charge density update : 43.670 s 43.673 s + | Density mixing & preconditioning : 7.917 s 7.869 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.629 s 8.629 s + | Integration : 24.856 s 24.858 s + | Solution of K.-S. eqns. : 34.258 s 34.263 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240614, Time : 163244.627 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999702903 + | Charge integration error : -0.0000297097 + | Normalization factor for density and gradient : 1.0000000020 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.490249E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148465E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.490388E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146558 eV/Angstrom + | Dipole correction potential jump : -0.15680632 eV + Time summed over all CPUs for potential: real work 4138.476 s, elapsed 4361.581 s + | RMS charge density error from multipole expansion : 0.425886E-01 + | Average real-space part of the electrostatic potential : -0.24845437 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11852.228 s, elapsed 12679.588 s + | Time get_set_full_local_matrix_scalapack: 1.983339 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.934 s + Finished solving standard eigenproblem + | Time : 21.455 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97475670 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99988785 eV (relative to internal zero) + | Occupation number: 1.99962070 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97160684 eV (relative to internal zero) + | Occupation number: 0.65598995 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828101 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828413 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.29146818 Ha -13298293.17055610 eV + | XC energy correction : -34227.86636111 Ha -931387.63216684 eV + | XC potential correction : 44477.76858409 Ha 1210301.66264382 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.92523973 Ha 25848.78094465 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017402 Ha -0.00473526 eV + | --------------------------- + | Total energy : -839808.62520290 Ha -22852355.40681238 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154763 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555093 Ha -22852355.41628289 eV + + Derived energy quantities: + | Kinetic energy : 852310.24059829 Ha 23192541.67020752 eV + | Electrostatic energy : -1657890.99944007 Ha -45113509.44485306 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293414 Ha -2.25675264 eV + | Sum of eigenvalues per atom : -26229.37508985 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.281 s + | Time get_set_full_local_matrix_scalapack: 1.908506 s + Time summed over all CPUs for getting density from density matrix: real work 18169.245 s, elapsed 19910.885 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1578E-03 + | Change of sum of eigenvalues : 0.1042E+00 eV + | Change of total energy : 0.2417E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.501 s 119.465 s + | Charge density update : 43.649 s 43.652 s + | Density mixing & preconditioning : 7.918 s 7.872 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.626 s 8.627 s + | Integration : 24.867 s 24.868 s + | Solution of K.-S. eqns. : 34.284 s 34.293 s + | Total energy evaluation : 0.018 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240614, Time : 163444.141 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000222267 + | Charge integration error : 0.0000222267 + | Normalization factor for density and gradient : 0.9999999985 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.267869E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148461E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.265606E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146674 eV/Angstrom + | Dipole correction potential jump : -0.15693058 eV + Time summed over all CPUs for potential: real work 4137.802 s, elapsed 4356.011 s + | RMS charge density error from multipole expansion : 0.425884E-01 + | Average real-space part of the electrostatic potential : -0.24845451 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11851.789 s, elapsed 12680.948 s + | Time get_set_full_local_matrix_scalapack: 1.994484 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.885 s + Finished solving standard eigenproblem + | Time : 21.419 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97476004 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99988594 eV (relative to internal zero) + | Occupation number: 1.99961963 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97161659 eV (relative to internal zero) + | Occupation number: 0.65664482 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02826935 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02827262 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.29747231 Ha -13298293.33393687 eV + | XC energy correction : -34227.86638987 Ha -931387.63294948 eV + | XC potential correction : 44477.76861928 Ha 1210301.66360127 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.93123745 Ha 25848.94415072 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017400 Ha -0.00473473 eV + | --------------------------- + | Total energy : -839808.62520289 Ha -22852355.40681226 eV + | Total energy, T -> 0 : -839808.62537689 Ha -22852355.41154699 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628173 eV + + Derived energy quantities: + | Kinetic energy : 852310.24160346 Ha 23192541.69755969 eV + | Electrostatic energy : -1657891.00041648 Ha -45113509.47142246 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293396 Ha -2.25674797 eV + | Sum of eigenvalues per atom : -26229.37541210 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.904148 s + Time summed over all CPUs for getting density from density matrix: real work 18169.206 s, elapsed 19947.355 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2099E-03 + | Change of sum of eigenvalues : -0.1634E+00 eV + | Change of total energy : 0.1140E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.165 s 120.130 s + | Charge density update : 43.712 s 43.714 s + | Density mixing & preconditioning : 7.915 s 7.869 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.615 s 8.615 s + | Integration : 24.869 s 24.871 s + | Solution of K.-S. eqns. : 34.914 s 34.920 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240614, Time : 163644.317 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000135097 + | Charge integration error : 0.0000135097 + | Normalization factor for density and gradient : 0.9999999991 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.199668E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148458E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.199817E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146773 eV/Angstrom + | Dipole correction potential jump : -0.15703587 eV + Time summed over all CPUs for potential: real work 4136.638 s, elapsed 4356.659 s + | RMS charge density error from multipole expansion : 0.425884E-01 + | Average real-space part of the electrostatic potential : -0.24845459 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11851.304 s, elapsed 12673.153 s + | Time get_set_full_local_matrix_scalapack: 1.966521 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.568 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97473552 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99987782 eV (relative to internal zero) + | Occupation number: 1.99962297 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97159313 eV (relative to internal zero) + | Occupation number: 0.65675256 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828469 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828837 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.28553900 Ha -13298293.00921497 eV + | XC energy correction : -34227.86630600 Ha -931387.63066706 eV + | XC potential correction : 44477.76850876 Ha 1210301.66059379 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91933078 Ha 25848.62015375 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017399 Ha -0.00473461 eV + | --------------------------- + | Total energy : -839808.62520290 Ha -22852355.40681240 eV + | Total energy, T -> 0 : -839808.62537689 Ha -22852355.41154701 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555088 Ha -22852355.41628162 eV + + Derived energy quantities: + | Kinetic energy : 852310.23968131 Ha 23192541.64525533 eV + | Electrostatic energy : -1657890.99857821 Ha -45113509.42140067 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293398 Ha -2.25674834 eV + | Sum of eigenvalues per atom : -26229.37477163 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.268 s + | Time get_set_full_local_matrix_scalapack: 1.928609 s + Time summed over all CPUs for getting density from density matrix: real work 18170.469 s, elapsed 19945.626 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9957E-04 + | Change of sum of eigenvalues : 0.3247E+00 eV + | Change of total energy : -0.1330E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.547 s 119.513 s + | Charge density update : 43.723 s 43.726 s + | Density mixing & preconditioning : 7.921 s 7.878 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.616 s 8.616 s + | Integration : 24.854 s 24.856 s + | Solution of K.-S. eqns. : 34.289 s 34.296 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240614, Time : 163843.881 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000151410 + | Charge integration error : 0.0000151410 + | Normalization factor for density and gradient : 0.9999999990 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.385729E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148455E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.385594E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146804 eV/Angstrom + | Dipole correction potential jump : -0.15706956 eV + Time summed over all CPUs for potential: real work 4136.844 s, elapsed 4363.942 s + | RMS charge density error from multipole expansion : 0.425884E-01 + | Average real-space part of the electrostatic potential : -0.24845460 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11852.293 s, elapsed 12683.387 s + | Time get_set_full_local_matrix_scalapack: 1.974544 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.971 s + Finished solving standard eigenproblem + | Time : 21.516 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97473388 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986894 eV (relative to internal zero) + | Occupation number: 1.99962149 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97159316 eV (relative to internal zero) + | Occupation number: 0.65692381 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827578 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02827937 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.28449702 Ha -13298292.98086127 eV + | XC energy correction : -34227.86630620 Ha -931387.63067254 eV + | XC potential correction : 44477.76850967 Ha 1210301.66061856 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91828807 Ha 25848.59178030 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017399 Ha -0.00473449 eV + | --------------------------- + | Total energy : -839808.62520291 Ha -22852355.40681285 eV + | Total energy, T -> 0 : -839808.62537690 Ha -22852355.41154734 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628182 eV + + Derived energy quantities: + | Kinetic energy : 852310.23775723 Ha 23192541.59289834 eV + | Electrostatic energy : -1657890.99665394 Ha -45113509.36903866 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293416 Ha -2.25675340 eV + | Sum of eigenvalues per atom : -26229.37471570 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.276 s + | Time get_set_full_local_matrix_scalapack: 1.905928 s + Time summed over all CPUs for getting density from density matrix: real work 18170.069 s, elapsed 19926.015 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5115E-04 + | Change of sum of eigenvalues : 0.2835E-01 eV + | Change of total energy : -0.4562E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.540 s 119.503 s + | Charge density update : 43.667 s 43.670 s + | Density mixing & preconditioning : 7.919 s 7.871 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.631 s 8.631 s + | Integration : 24.874 s 24.875 s + | Solution of K.-S. eqns. : 34.300 s 34.310 s + | Total energy evaluation : 0.004 s 0.008 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240614, Time : 164043.434 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000111541 + | Charge integration error : 0.0000111541 + | Normalization factor for density and gradient : 0.9999999992 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.804838E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148454E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.799906E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146874 eV/Angstrom + | Dipole correction potential jump : -0.15714372 eV + Time summed over all CPUs for potential: real work 4137.051 s, elapsed 4354.255 s + | RMS charge density error from multipole expansion : 0.425884E-01 + | Average real-space part of the electrostatic potential : -0.24845460 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11850.524 s, elapsed 12679.746 s + | Time get_set_full_local_matrix_scalapack: 1.970881 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.899 s + Finished solving standard eigenproblem + | Time : 21.455 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472675 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986577 eV (relative to internal zero) + | Occupation number: 1.99962230 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158841 eV (relative to internal zero) + | Occupation number: 0.65716749 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827735 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828101 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.28151497 Ha -13298292.89971559 eV + | XC energy correction : -34227.86631164 Ha -931387.63082052 eV + | XC potential correction : 44477.76851656 Ha 1210301.66080623 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91530455 Ha 25848.51059460 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473432 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681319 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154751 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628184 eV + + Derived energy quantities: + | Kinetic energy : 852310.23761036 Ha 23192541.58890181 eV + | Electrostatic energy : -1657890.99650165 Ha -45113509.36489447 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293427 Ha -2.25675634 eV + | Sum of eigenvalues per atom : -26229.37455565 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.918430 s + Time summed over all CPUs for getting density from density matrix: real work 18168.742 s, elapsed 19906.027 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4410E-04 + | Change of sum of eigenvalues : 0.8115E-01 eV + | Change of total energy : -0.3358E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.375 s 119.338 s + | Charge density update : 43.670 s 43.673 s + | Density mixing & preconditioning : 7.920 s 7.874 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.635 s 8.635 s + | Integration : 24.867 s 24.868 s + | Solution of K.-S. eqns. : 34.142 s 34.146 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240614, Time : 164242.821 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000026762 + | Charge integration error : 0.0000026762 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.500471E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148454E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.500495E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146870 eV/Angstrom + | Dipole correction potential jump : -0.15713988 eV + Time summed over all CPUs for potential: real work 4137.963 s, elapsed 4353.845 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845457 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11852.010 s, elapsed 12674.672 s + | Time get_set_full_local_matrix_scalapack: 1.980272 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.447 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472473 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986211 eV (relative to internal zero) + | Occupation number: 1.99962197 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158580 eV (relative to internal zero) + | Occupation number: 0.65710616 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827632 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02827998 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27971650 Ha -13298292.85077681 eV + | XC energy correction : -34227.86632746 Ha -931387.63125104 eV + | XC potential correction : 44477.76853746 Ha 1210301.66137486 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91350102 Ha 25848.46151792 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473437 eV + | --------------------------- + | Total energy : -839808.62520292 Ha -22852355.40681298 eV + | Total energy, T -> 0 : -839808.62537690 Ha -22852355.41154735 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628172 eV + + Derived energy quantities: + | Kinetic energy : 852310.23760962 Ha 23192541.58888174 eV + | Electrostatic energy : -1657890.99648508 Ha -45113509.36444367 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293442 Ha -2.25676042 eV + | Sum of eigenvalues per atom : -26229.37445913 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.305 s + | Time get_set_full_local_matrix_scalapack: 1.884856 s + Time summed over all CPUs for getting density from density matrix: real work 18171.655 s, elapsed 19917.837 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3081E-04 + | Change of sum of eigenvalues : 0.4894E-01 eV + | Change of total energy : 0.2091E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.484 s 119.448 s + | Charge density update : 43.662 s 43.666 s + | Density mixing & preconditioning : 7.914 s 7.868 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.611 s 8.612 s + | Integration : 24.857 s 24.858 s + | Solution of K.-S. eqns. : 34.298 s 34.305 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240614, Time : 164442.316 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000035974 + | Charge integration error : 0.0000035974 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.366595E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148453E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.366584E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146892 eV/Angstrom + | Dipole correction potential jump : -0.15716399 eV + Time summed over all CPUs for potential: real work 4137.189 s, elapsed 4357.285 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845458 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11851.507 s, elapsed 12686.939 s + | Time get_set_full_local_matrix_scalapack: 1.959393 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.926 s + Finished solving standard eigenproblem + | Time : 21.485 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472098 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986081 eV (relative to internal zero) + | Occupation number: 1.99962247 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158238 eV (relative to internal zero) + | Occupation number: 0.65714032 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827843 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828223 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27800961 Ha -13298292.80432987 eV + | XC energy correction : -34227.86632107 Ha -931387.63107712 eV + | XC potential correction : 44477.76852886 Ha 1210301.66114068 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91179633 Ha 25848.41513114 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473435 eV + | --------------------------- + | Total energy : -839808.62520292 Ha -22852355.40681309 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154743 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628179 eV + + Derived energy quantities: + | Kinetic energy : 852310.23753715 Ha 23192541.58690980 eV + | Electrostatic energy : -1657890.99641901 Ha -45113509.36264576 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293439 Ha -2.25675968 eV + | Sum of eigenvalues per atom : -26229.37436751 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.911151 s + Time summed over all CPUs for getting density from density matrix: real work 18165.878 s, elapsed 19915.203 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2343E-04 + | Change of sum of eigenvalues : 0.4645E-01 eV + | Change of total energy : -0.1077E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.506 s 119.479 s + | Charge density update : 43.662 s 43.668 s + | Density mixing & preconditioning : 7.917 s 7.874 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.617 s 8.618 s + | Integration : 24.880 s 24.882 s + | Solution of K.-S. eqns. : 34.283 s 34.292 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240614, Time : 164641.841 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000013908 + | Charge integration error : 0.0000013908 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.522754E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148451E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.523009E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146880 eV/Angstrom + | Dipole correction potential jump : -0.15715089 eV + Time summed over all CPUs for potential: real work 4136.949 s, elapsed 4360.220 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845462 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11849.789 s, elapsed 12683.309 s + | Time get_set_full_local_matrix_scalapack: 1.961998 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.529 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472242 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986055 eV (relative to internal zero) + | Occupation number: 1.99962212 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158301 eV (relative to internal zero) + | Occupation number: 0.65705754 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827754 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828139 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27851471 Ha -13298292.81807446 eV + | XC energy correction : -34227.86629777 Ha -931387.63044318 eV + | XC potential correction : 44477.76849854 Ha 1210301.66031577 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91230846 Ha 25848.42906681 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017399 Ha -0.00473439 eV + | --------------------------- + | Total energy : -839808.62520292 Ha -22852355.40681296 eV + | Total energy, T -> 0 : -839808.62537690 Ha -22852355.41154735 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628174 eV + + Derived energy quantities: + | Kinetic energy : 852310.23655231 Ha 23192541.56011080 eV + | Electrostatic energy : -1657890.99545746 Ha -45113509.33648058 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293428 Ha -2.25675668 eV + | Sum of eigenvalues per atom : -26229.37439462 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.900208 s + Time summed over all CPUs for getting density from density matrix: real work 18157.442 s, elapsed 19901.301 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1855E-04 + | Change of sum of eigenvalues : -0.1374E-01 eV + | Change of total energy : 0.1235E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.373 s 119.351 s + | Charge density update : 43.617 s 43.624 s + | Density mixing & preconditioning : 7.911 s 7.868 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.623 s 8.624 s + | Integration : 24.872 s 24.876 s + | Solution of K.-S. eqns. : 34.212 s 34.218 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240614, Time : 164841.243 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000016276 + | Charge integration error : 0.0000016276 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.840013E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148450E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.839545E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146891 eV/Angstrom + | Dipole correction potential jump : -0.15716251 eV + Time summed over all CPUs for potential: real work 4137.237 s, elapsed 4360.950 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845463 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11849.516 s, elapsed 12676.646 s + | Time get_set_full_local_matrix_scalapack: 1.979709 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.992 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472192 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986118 eV (relative to internal zero) + | Occupation number: 1.99962235 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158299 eV (relative to internal zero) + | Occupation number: 0.65710648 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827819 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828204 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27857532 Ha -13298292.81972352 eV + | XC energy correction : -34227.86628740 Ha -931387.63016098 eV + | XC potential correction : 44477.76848490 Ha 1210301.65994459 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91237233 Ha 25848.43080477 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473435 eV + | --------------------------- + | Total energy : -839808.62520292 Ha -22852355.40681304 eV + | Total energy, T -> 0 : -839808.62537690 Ha -22852355.41154739 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628174 eV + + Derived energy quantities: + | Kinetic energy : 852310.23631847 Ha 23192541.55374762 eV + | Electrostatic energy : -1657890.99523399 Ha -45113509.33039968 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293422 Ha -2.25675504 eV + | Sum of eigenvalues per atom : -26229.37439788 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932205 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.934293 s + Time summed over all CPUs for getting density from density matrix: real work 18156.074 s, elapsed 19920.771 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1712E-04 + | Change of sum of eigenvalues : -0.1649E-02 eV + | Change of total energy : -0.7286E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.905 s 119.872 s + | Charge density update : 43.681 s 43.684 s + | Density mixing & preconditioning : 7.893 s 7.846 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.624 s 8.624 s + | Integration : 24.860 s 24.863 s + | Solution of K.-S. eqns. : 34.703 s 34.712 s + | Total energy evaluation : 0.004 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240614, Time : 165041.167 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000021943 + | Charge integration error : 0.0000021943 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.200485E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148449E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.200362E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146897 eV/Angstrom + | Dipole correction potential jump : -0.15716883 eV + Time summed over all CPUs for potential: real work 4137.172 s, elapsed 4362.498 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845464 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.118 s, elapsed 12670.741 s + | Time get_set_full_local_matrix_scalapack: 1.988328 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.885 s + Finished solving standard eigenproblem + | Time : 21.497 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472150 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986129 eV (relative to internal zero) + | Occupation number: 1.99962246 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158290 eV (relative to internal zero) + | Occupation number: 0.65713994 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827839 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828219 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27844973 Ha -13298292.81630614 eV + | XC energy correction : -34227.86627512 Ha -931387.62982696 eV + | XC potential correction : 44477.76846896 Ha 1210301.65951072 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91225040 Ha 25848.42748695 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473433 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681333 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154766 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555090 Ha -22852355.41628199 eV + + Derived energy quantities: + | Kinetic energy : 852310.23580537 Ha 23192541.53978568 eV + | Electrostatic energy : -1657890.99473318 Ha -45113509.31677205 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293415 Ha -2.25675311 eV + | Sum of eigenvalues per atom : -26229.37439114 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.300 s + | Time get_set_full_local_matrix_scalapack: 1.941931 s + Time summed over all CPUs for getting density from density matrix: real work 18157.417 s, elapsed 19937.117 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1071E-04 + | Change of sum of eigenvalues : 0.3417E-02 eV + | Change of total energy : -0.2914E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.485 s 119.440 s + | Charge density update : 43.751 s 43.752 s + | Density mixing & preconditioning : 7.917 s 7.869 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.631 s 8.631 s + | Integration : 24.851 s 24.850 s + | Solution of K.-S. eqns. : 34.192 s 34.191 s + | Total energy evaluation : 0.004 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240614, Time : 165240.654 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000022750 + | Charge integration error : 0.0000022750 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.208922E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148447E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.208832E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146890 eV/Angstrom + | Dipole correction potential jump : -0.15716119 eV + Time summed over all CPUs for potential: real work 4137.926 s, elapsed 4362.071 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845463 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.947 s, elapsed 12672.435 s + | Time get_set_full_local_matrix_scalapack: 1.978956 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.879 s + Finished solving standard eigenproblem + | Time : 21.384 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472297 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986060 eV (relative to internal zero) + | Occupation number: 1.99962202 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158400 eV (relative to internal zero) + | Occupation number: 0.65710259 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827660 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828040 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27892615 Ha -13298292.82927035 eV + | XC energy correction : -34227.86627919 Ha -931387.62993771 eV + | XC potential correction : 44477.76847463 Ha 1210301.65966525 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91272522 Ha 25848.44040743 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473436 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681328 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154764 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555090 Ha -22852355.41628199 eV + + Derived energy quantities: + | Kinetic energy : 852310.23533450 Ha 23192541.52697256 eV + | Electrostatic energy : -1657890.99425824 Ha -45113509.30384813 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293413 Ha -2.25675252 eV + | Sum of eigenvalues per atom : -26229.37441671 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.912810 s + Time summed over all CPUs for getting density from density matrix: real work 18155.143 s, elapsed 19898.509 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9969E-05 + | Change of sum of eigenvalues : -0.1296E-01 eV + | Change of total energy : 0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.243 s 119.206 s + | Charge density update : 43.631 s 43.633 s + | Density mixing & preconditioning : 7.915 s 7.871 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.630 s 8.630 s + | Integration : 24.853 s 24.854 s + | Solution of K.-S. eqns. : 34.073 s 34.078 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240614, Time : 165439.910 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000013461 + | Charge integration error : 0.0000013461 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.327396E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148446E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.328281E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146896 eV/Angstrom + | Dipole correction potential jump : -0.15716743 eV + Time summed over all CPUs for potential: real work 4137.839 s, elapsed 4355.204 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845464 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.627 s, elapsed 12677.134 s + | Time get_set_full_local_matrix_scalapack: 1.971447 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.903 s + Finished solving standard eigenproblem + | Time : 21.493 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472217 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986076 eV (relative to internal zero) + | Occupation number: 1.99962221 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158325 eV (relative to internal zero) + | Occupation number: 0.65710671 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827752 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828136 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27858340 Ha -13298292.81994361 eV + | XC energy correction : -34227.86627876 Ha -931387.62992590 eV + | XC potential correction : 44477.76847410 Ha 1210301.65965058 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91238258 Ha 25848.43108363 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473435 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681321 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154756 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628192 eV + + Derived energy quantities: + | Kinetic energy : 852310.23523013 Ha 23192541.52413252 eV + | Electrostatic energy : -1657890.99415430 Ha -45113509.30101983 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293410 Ha -2.25675172 eV + | Sum of eigenvalues per atom : -26229.37439831 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.912368 s + Time summed over all CPUs for getting density from density matrix: real work 18162.628 s, elapsed 19927.493 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1459E-04 + | Change of sum of eigenvalues : 0.9327E-02 eV + | Change of total energy : 0.7286E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.396 s 119.359 s + | Charge density update : 43.680 s 43.683 s + | Density mixing & preconditioning : 7.916 s 7.869 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.614 s 8.614 s + | Integration : 24.862 s 24.864 s + | Solution of K.-S. eqns. : 34.184 s 34.189 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240614, Time : 165639.319 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000010647 + | Charge integration error : 0.0000010647 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.124636E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148446E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.124313E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146901 eV/Angstrom + | Dipole correction potential jump : -0.15717324 eV + Time summed over all CPUs for potential: real work 4137.216 s, elapsed 4358.835 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845464 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11849.725 s, elapsed 12684.073 s + | Time get_set_full_local_matrix_scalapack: 1.994519 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.914 s + Finished solving standard eigenproblem + | Time : 21.563 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472251 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986096 eV (relative to internal zero) + | Occupation number: 1.99962219 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158382 eV (relative to internal zero) + | Occupation number: 0.65713118 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827714 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828101 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27897491 Ha -13298292.83059710 eV + | XC energy correction : -34227.86627687 Ha -931387.62987457 eV + | XC potential correction : 44477.76847166 Ha 1210301.65958443 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91277462 Ha 25848.44175176 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473434 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681338 eV + | Total energy, T -> 0 : -839808.62537692 Ha -22852355.41154772 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555090 Ha -22852355.41628206 eV + + Derived energy quantities: + | Kinetic energy : 852310.23508947 Ha 23192541.52030486 eV + | Electrostatic energy : -1657890.99401553 Ha -45113509.29724367 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293408 Ha -2.25675108 eV + | Sum of eigenvalues per atom : -26229.37441932 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.890387 s + Time summed over all CPUs for getting density from density matrix: real work 18155.635 s, elapsed 19950.806 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8863E-05 + | Change of sum of eigenvalues : -0.1065E-01 eV + | Change of total energy : -0.1742E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.554 s 119.518 s + | Charge density update : 43.723 s 43.725 s + | Density mixing & preconditioning : 7.915 s 7.868 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.621 s 8.622 s + | Integration : 24.875 s 24.876 s + | Solution of K.-S. eqns. : 34.281 s 34.287 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240614, Time : 165838.884 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000472 + | Charge integration error : 0.0000000472 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.416559E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148445E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.417031E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146900 eV/Angstrom + | Dipole correction potential jump : -0.15717213 eV + Time summed over all CPUs for potential: real work 4137.017 s, elapsed 4362.553 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845464 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.529 s, elapsed 12676.735 s + | Time get_set_full_local_matrix_scalapack: 1.989188 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.480 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472218 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986114 eV (relative to internal zero) + | Occupation number: 1.99962229 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158333 eV (relative to internal zero) + | Occupation number: 0.65711500 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827781 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828166 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27879214 Ha -13298292.82562375 eV + | XC energy correction : -34227.86627130 Ha -931387.62972285 eV + | XC potential correction : 44477.76846444 Ha 1210301.65938794 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91259351 Ha 25848.43682335 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473435 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681322 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154756 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628192 eV + + Derived energy quantities: + | Kinetic energy : 852310.23489486 Ha 23192541.51500925 eV + | Electrostatic energy : -1657890.99382649 Ha -45113509.29209962 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293405 Ha -2.25675040 eV + | Sum of eigenvalues per atom : -26229.37440951 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.909098 s + Time summed over all CPUs for getting density from density matrix: real work 18157.747 s, elapsed 19937.683 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6060E-05 + | Change of sum of eigenvalues : 0.4973E-02 eV + | Change of total energy : 0.1711E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.457 s 119.424 s + | Charge density update : 43.699 s 43.701 s + | Density mixing & preconditioning : 7.906 s 7.863 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.629 s 8.629 s + | Integration : 24.861 s 24.863 s + | Solution of K.-S. eqns. : 34.211 s 34.215 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240614, Time : 170038.357 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000645 + | Charge integration error : 0.0000000645 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.128960E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148445E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.129015E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146904 eV/Angstrom + | Dipole correction potential jump : -0.15717661 eV + Time summed over all CPUs for potential: real work 4137.155 s, elapsed 4362.348 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845464 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.812 s, elapsed 12677.754 s + | Time get_set_full_local_matrix_scalapack: 1.961563 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.874 s + Finished solving standard eigenproblem + | Time : 21.612 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472221 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986145 eV (relative to internal zero) + | Occupation number: 1.99962234 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158360 eV (relative to internal zero) + | Occupation number: 0.65713939 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827784 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828168 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27898126 Ha -13298292.83076971 eV + | XC energy correction : -34227.86626739 Ha -931387.62961657 eV + | XC potential correction : 44477.76845937 Ha 1210301.65924987 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91278378 Ha 25848.44200103 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473434 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681328 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154762 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555090 Ha -22852355.41628196 eV + + Derived energy quantities: + | Kinetic energy : 852310.23478853 Ha 23192541.51211600 eV + | Electrostatic energy : -1657890.99372407 Ha -45113509.28931271 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293404 Ha -2.25674994 eV + | Sum of eigenvalues per atom : -26229.37441966 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.967792 s + Time summed over all CPUs for getting density from density matrix: real work 18158.993 s, elapsed 19934.153 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5174E-05 + | Change of sum of eigenvalues : -0.5146E-02 eV + | Change of total energy : -0.6969E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.587 s 119.547 s + | Charge density update : 43.764 s 43.760 s + | Density mixing & preconditioning : 7.922 s 7.877 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.631 s 8.631 s + | Integration : 24.863 s 24.865 s + | Solution of K.-S. eqns. : 34.267 s 34.272 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 77 + + Date : 20240614, Time : 170237.949 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999987737 + | Charge integration error : -0.0000012263 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.108625E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148444E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.108674E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146897 eV/Angstrom + | Dipole correction potential jump : -0.15716888 eV + Time summed over all CPUs for potential: real work 4137.826 s, elapsed 4354.684 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845463 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11847.668 s, elapsed 12672.123 s + | Time get_set_full_local_matrix_scalapack: 1.972027 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.873 s + Finished solving standard eigenproblem + | Time : 21.463 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472327 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986191 eV (relative to internal zero) + | Occupation number: 1.99962222 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158441 eV (relative to internal zero) + | Occupation number: 0.65711412 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827750 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828129 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27945562 Ha -13298292.84367774 eV + | XC energy correction : -34227.86626257 Ha -931387.62948539 eV + | XC potential correction : 44477.76845332 Ha 1210301.65908537 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91325937 Ha 25848.45494237 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473436 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681329 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154765 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555090 Ha -22852355.41628201 eV + + Derived energy quantities: + | Kinetic energy : 852310.23454102 Ha 23192541.50538085 eV + | Electrostatic energy : -1657890.99348138 Ha -45113509.28270876 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293403 Ha -2.25674972 eV + | Sum of eigenvalues per atom : -26229.37444512 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.906826 s + Time summed over all CPUs for getting density from density matrix: real work 18155.167 s, elapsed 19905.198 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5446E-05 + | Change of sum of eigenvalues : -0.1291E-01 eV + | Change of total energy : -0.6336E-08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 77 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.295 s 119.256 s + | Charge density update : 43.632 s 43.633 s + | Density mixing & preconditioning : 7.914 s 7.873 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.613 s 8.613 s + | Integration : 24.854 s 24.854 s + | Solution of K.-S. eqns. : 34.139 s 34.142 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 78 + + Date : 20240614, Time : 170437.255 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999995384 + | Charge integration error : -0.0000004616 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.740597E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148443E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.740672E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146899 eV/Angstrom + | Dipole correction potential jump : -0.15717101 eV + Time summed over all CPUs for potential: real work 4138.132 s, elapsed 4358.473 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845463 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.711 s, elapsed 12671.910 s + | Time get_set_full_local_matrix_scalapack: 1.978154 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.471 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472313 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986216 eV (relative to internal zero) + | Occupation number: 1.99962230 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158435 eV (relative to internal zero) + | Occupation number: 0.65712133 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827781 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828160 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27948446 Ha -13298292.84446247 eV + | XC energy correction : -34227.86625951 Ha -931387.62940216 eV + | XC potential correction : 44477.76844940 Ha 1210301.65897870 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91328906 Ha 25848.45575036 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473436 eV + | --------------------------- + | Total energy : -839808.62520294 Ha -22852355.40681347 eV + | Total energy, T -> 0 : -839808.62537692 Ha -22852355.41154783 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555090 Ha -22852355.41628218 eV + + Derived energy quantities: + | Kinetic energy : 852310.23447785 Ha 23192541.50366184 eV + | Electrostatic energy : -1657890.99342127 Ha -45113509.28107316 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293402 Ha -2.25674952 eV + | Sum of eigenvalues per atom : -26229.37444667 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.272 s + | Time get_set_full_local_matrix_scalapack: 1.915079 s + Time summed over all CPUs for getting density from density matrix: real work 18163.003 s, elapsed 19952.075 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5780E-05 + | Change of sum of eigenvalues : -0.7847E-03 eV + | Change of total energy : -0.1806E-06 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 78 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.435 s 119.409 s + | Charge density & force component update : 43.726 s 43.728 s + | Density mixing : 7.917 s 7.870 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.621 s 8.621 s + | Hartree pot. SCF incomplete forces : 18.093 s 18.094 s + | Integration : 24.852 s 24.853 s + | Solution of K.-S. eqns. : 34.178 s 34.184 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.177 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 79 + + Date : 20240614, Time : 170636.713 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999996313 + | Charge integration error : -0.0000003687 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.101945E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148443E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.101921E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146895 eV/Angstrom + | Dipole correction potential jump : -0.15716656 eV + Time summed over all CPUs for potential: real work 12415.993 s, elapsed 13161.674 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845462 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.560 s, elapsed 12681.670 s + | Time get_set_full_local_matrix_scalapack: 1.966512 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.460 s + Finished back-transformation of eigenvectors + | Time : 3.104 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472302 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986191 eV (relative to internal zero) + | Occupation number: 1.99962227 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158391 eV (relative to internal zero) + | Occupation number: 0.65708797 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827799 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828182 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27931617 Ha -13298292.83988331 eV + | XC energy correction : -34227.86625864 Ha -931387.62937843 eV + | XC potential correction : 44477.76844837 Ha 1210301.65895056 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91312096 Ha 25848.45117592 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017399 Ha -0.00473438 eV + | --------------------------- + | Total energy : -839808.62520292 Ha -22852355.40681316 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154754 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555089 Ha -22852355.41628192 eV + + Derived energy quantities: + | Kinetic energy : 852310.23442701 Ha 23192541.50227838 eV + | Electrostatic energy : -1657890.99337129 Ha -45113509.27971312 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293403 Ha -2.25674965 eV + | Sum of eigenvalues per atom : -26229.37443764 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.866556 s + Time summed over all CPUs for getting density from density matrix: real work 18164.429 s, elapsed 19931.069 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.341 s + | Time get_set_full_local_matrix_scalapack: 1.880079 s + Evaluating density matrix + Finished density matrix calculation + | Time : 78.021 s + | Time get_set_full_local_matrix_scalapack: 3.187950 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.522970E-05 0.125735E+00 0.196812E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268139E-08 -0.141346E-03 0.458396E-02 + Hartree pot. SCF incomplete : -0.460354E-08 -0.171396E-05 -0.619900E-05 + Pulay + GGA : 0.616875E-05 -0.122955E+00 -0.197887E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.931764E-06 0.263663E-02 -0.617215E-02 + atom # 2 + Hellmann-Feynman : 0.865740E-01 0.500497E-01 0.146238E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.463506E-03 -0.308506E-03 0.581329E-03 + Hartree pot. SCF incomplete : -0.617904E-06 -0.772004E-07 0.172847E-04 + Pulay + GGA : -0.827621E-01 -0.478508E-01 -0.146810E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.334776E-02 0.189032E-02 -0.565901E-01 + atom # 3 + Hellmann-Feynman : -0.157842E-04 0.160579E+00 -0.263064E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.440893E-08 0.359113E-04 -0.980360E-04 + Hartree pot. SCF incomplete : -0.421074E-07 -0.562204E-06 -0.106081E-04 + Pulay + GGA : 0.160241E-04 -0.160509E+00 0.262252E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.202247E-06 0.105928E-03 -0.189857E-03 + atom # 4 + Hellmann-Feynman : -0.180300E-04 -0.252432E-04 -0.171844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123896E-08 0.389938E-07 -0.150281E-02 + Hartree pot. SCF incomplete : -0.157820E-07 -0.125552E-07 0.254449E-05 + Pulay + GGA : 0.174821E-04 -0.159675E-04 0.144728E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.562416E-06 -0.411843E-04 -0.286161E-01 + atom # 5 + Hellmann-Feynman : 0.790519E-01 0.455341E-01 -0.713275E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649281E-06 0.484982E-06 -0.988065E-04 + Hartree pot. SCF incomplete : -0.192913E-06 0.491877E-06 0.198499E-05 + Pulay + GGA : -0.760896E-01 -0.438514E-01 0.674470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.296145E-02 0.168360E-02 -0.389019E-01 + atom # 6 + Hellmann-Feynman : -0.364161E-05 0.340423E-02 0.538528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187302E-08 0.105615E-04 0.112103E-03 + Hartree pot. SCF incomplete : 0.244416E-07 0.814045E-06 -0.660717E-05 + Pulay + GGA : 0.271653E-05 -0.353878E-02 -0.537228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.902518E-06 -0.123174E-03 0.140530E-02 + atom # 7 + Hellmann-Feynman : -0.257034E-04 -0.932741E-04 0.558555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758861E-08 0.420194E-06 0.238333E-03 + Hartree pot. SCF incomplete : 0.149433E-07 0.209275E-07 -0.241202E-05 + Pulay + GGA : 0.253654E-04 0.937489E-04 -0.558285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.330664E-06 0.915914E-06 0.505986E-03 + atom # 8 + Hellmann-Feynman : 0.354124E-01 0.203474E-01 -0.524985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104000E-04 0.612300E-05 -0.141383E-03 + Hartree pot. SCF incomplete : 0.254738E-06 0.179254E-06 -0.311650E-05 + Pulay + GGA : -0.355471E-01 -0.204234E-01 0.525199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.124066E-03 -0.697108E-04 0.699244E-04 + atom # 9 + Hellmann-Feynman : -0.137305E-04 0.205366E+00 0.673914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.434794E-08 0.877118E-06 0.353767E-03 + Hartree pot. SCF incomplete : 0.410070E-07 0.638601E-05 -0.666259E-05 + Pulay + GGA : 0.165918E-04 -0.204082E+00 -0.676843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.290673E-05 0.129130E-02 -0.258170E-02 + atom # 10 + Hellmann-Feynman : -0.665095E-05 -0.315586E-04 -0.425918E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386212E-07 -0.192598E-06 -0.253931E-03 + Hartree pot. SCF incomplete : 0.253999E-07 -0.120570E-05 0.526543E-05 + Pulay + GGA : 0.870602E-05 0.384600E-04 0.427160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.204185E-05 0.550309E-05 0.993070E-03 + atom # 11 + Hellmann-Feynman : 0.382592E-01 0.220978E-01 0.132949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248746E-04 -0.150074E-04 -0.160282E-03 + Hartree pot. SCF incomplete : -0.313250E-05 -0.432283E-05 -0.737409E-05 + Pulay + GGA : -0.378880E-01 -0.218640E-01 -0.132639E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.343163E-03 0.214464E-03 0.141716E-03 + atom # 12 + Hellmann-Feynman : 0.356568E-03 -0.534397E+01 -0.532825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153373E-05 0.118165E-01 0.171370E-01 + Hartree pot. SCF incomplete : 0.188391E-08 -0.150078E-04 -0.534876E-06 + Pulay + GGA : -0.487286E-03 0.534312E+01 0.537028E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.129182E-03 0.109464E-01 0.591651E-01 + atom # 13 + Hellmann-Feynman : -0.910578E-04 -0.296444E-03 0.560072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132225E-06 -0.118421E-06 0.162086E-02 + Hartree pot. SCF incomplete : -0.951337E-08 0.133313E-06 -0.115549E-05 + Pulay + GGA : 0.918767E-04 0.288460E-03 -0.570991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.677203E-06 -0.796915E-05 -0.929879E-02 + atom # 14 + Hellmann-Feynman : -0.730680E-01 -0.425131E-01 -0.249989E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130537E-02 -0.743568E-03 -0.128795E-01 + Hartree pot. SCF incomplete : 0.369344E-05 0.653645E-05 -0.463043E-05 + Pulay + GGA : 0.778559E-01 0.452417E-01 0.254481E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.348618E-02 0.199157E-02 0.320299E-01 + atom # 15 + Hellmann-Feynman : -0.103791E+00 0.111458E+00 0.197961E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189746E-03 -0.234260E-03 0.488166E-02 + Hartree pot. SCF incomplete : -0.641302E-06 0.236091E-05 -0.195235E-05 + Pulay + GGA : 0.995519E-01 -0.106466E+00 -0.198875E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.404958E-02 0.475999E-02 -0.426050E-02 + atom # 16 + Hellmann-Feynman : -0.112318E-04 0.122080E+00 0.144053E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.424695E-07 -0.726275E-03 -0.966062E-03 + Hartree pot. SCF incomplete : 0.685388E-08 0.151844E-05 0.126229E-04 + Pulay + GGA : 0.106814E-04 -0.115892E+00 -0.144657E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.501051E-06 0.546301E-02 -0.614342E-01 + atom # 17 + Hellmann-Feynman : -0.717593E-01 -0.246349E-01 -0.845628E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141996E-04 0.211965E-04 -0.577749E-04 + Hartree pot. SCF incomplete : -0.777479E-07 -0.882116E-06 -0.964227E-05 + Pulay + GGA : 0.717433E-01 0.245384E-01 0.844049E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.189372E-05 -0.762026E-04 -0.225323E-03 + atom # 18 + Hellmann-Feynman : -0.619711E-01 0.504931E-01 -0.186576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456005E-05 0.199477E-04 -0.151795E-02 + Hartree pot. SCF incomplete : -0.800006E-06 -0.857590E-06 0.179080E-05 + Pulay + GGA : 0.597407E-01 -0.478702E-01 0.154980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.223578E-02 0.264202E-02 -0.331124E-01 + atom # 19 + Hellmann-Feynman : -0.102887E-04 0.487329E-02 -0.655527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522389E-08 0.194183E-04 -0.901808E-04 + Hartree pot. SCF incomplete : 0.338001E-07 0.559356E-06 0.118400E-05 + Pulay + GGA : 0.100124E-04 -0.372302E-02 0.618624E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.247709E-06 0.117025E-02 -0.369922E-01 + atom # 20 + Hellmann-Feynman : -0.618581E-01 -0.690366E-01 0.496839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429162E-05 0.110647E-06 0.108846E-03 + Hartree pot. SCF incomplete : 0.459202E-06 0.883773E-06 -0.102252E-04 + Pulay + GGA : 0.618186E-01 0.686777E-01 -0.496244E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.347110E-04 -0.357880E-03 0.693702E-03 + atom # 21 + Hellmann-Feynman : -0.305923E-01 0.168750E-01 0.493121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462351E-05 -0.723403E-05 0.204299E-03 + Hartree pot. SCF incomplete : -0.104063E-05 -0.701298E-06 -0.127005E-05 + Pulay + GGA : 0.306216E-01 -0.169503E-01 -0.492878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.236595E-04 -0.831890E-04 0.445820E-03 + atom # 22 + Hellmann-Feynman : 0.140734E-07 -0.468625E-01 -0.503440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418158E-08 -0.102684E-04 -0.134301E-03 + Hartree pot. SCF incomplete : 0.705051E-08 -0.277161E-06 -0.308191E-05 + Pulay + GGA : -0.866437E-06 0.466347E-01 0.503454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.849495E-06 -0.238344E-03 -0.123601E-03 + atom # 23 + Hellmann-Feynman : 0.954368E-01 0.252381E-01 0.793081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170080E-05 -0.115028E-04 0.339263E-03 + Hartree pot. SCF incomplete : 0.881231E-05 0.104544E-05 -0.103684E-04 + Pulay + GGA : -0.957731E-01 -0.235296E-01 -0.795700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.325799E-03 0.169799E-02 -0.228988E-02 + atom # 24 + Hellmann-Feynman : 0.413657E-01 -0.456109E-01 -0.506902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224553E-04 -0.407062E-05 -0.244115E-03 + Hartree pot. SCF incomplete : 0.613190E-06 -0.387833E-05 -0.214051E-05 + Pulay + GGA : -0.414638E-01 0.455410E-01 0.507419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.750476E-04 -0.778527E-04 0.271310E-03 + atom # 25 + Hellmann-Feynman : 0.141838E-04 -0.660820E-01 0.792599E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169623E-08 -0.153949E-04 -0.175985E-03 + Hartree pot. SCF incomplete : -0.238578E-07 0.474790E-05 0.366714E-05 + Pulay + GGA : -0.136245E-04 0.664440E-01 -0.797157E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.533656E-06 0.351345E-03 -0.628082E-03 + atom # 26 + Hellmann-Feynman : 0.209657E+00 -0.389364E+00 -0.145668E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202399E-02 -0.688001E-03 0.462794E-02 + Hartree pot. SCF incomplete : -0.597088E-05 0.792076E-05 -0.500936E-05 + Pulay + GGA : -0.213850E+00 0.397881E+00 0.146422E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.217511E-02 0.783698E-02 0.800630E-01 + atom # 27 + Hellmann-Feynman : -0.644722E-01 0.273469E+00 0.233315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997436E-04 0.192301E-03 0.203660E-02 + Hartree pot. SCF incomplete : 0.250029E-05 0.303204E-05 -0.246369E-05 + Pulay + GGA : 0.636536E-01 -0.270965E+00 -0.242427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.716320E-03 0.269987E-02 -0.707753E-02 + atom # 28 + Hellmann-Feynman : 0.498683E-04 -0.902792E+00 -0.120910E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150548E-05 -0.355838E-04 -0.480430E-02 + Hartree pot. SCF incomplete : -0.611311E-08 0.179012E-04 -0.935743E-05 + Pulay + GGA : -0.258747E-04 0.907104E+00 0.126047E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.254929E-04 0.429440E-02 0.465476E-01 + atom # 29 + Hellmann-Feynman : 0.324152E-02 0.187162E-01 0.192127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217345E-03 -0.476310E-04 0.531960E-02 + Hartree pot. SCF incomplete : -0.116996E-05 0.465656E-06 -0.424200E-06 + Pulay + GGA : -0.359857E-02 -0.185948E-01 -0.192978E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.140873E-03 0.742715E-04 -0.318762E-02 + atom # 30 + Hellmann-Feynman : -0.242934E-01 0.137264E+00 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.453566E-04 -0.751682E-03 -0.195879E-02 + Hartree pot. SCF incomplete : 0.974607E-06 -0.158497E-05 0.674936E-05 + Pulay + GGA : 0.225073E-01 -0.132033E+00 -0.144402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.173980E-02 0.447782E-02 -0.674121E-01 + atom # 31 + Hellmann-Feynman : 0.620790E-01 -0.211660E-01 -0.127307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100148E-04 0.724740E-05 -0.381537E-04 + Hartree pot. SCF incomplete : 0.146084E-06 -0.163267E-06 -0.867477E-05 + Pulay + GGA : -0.619755E-01 0.210982E-01 0.127182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.113674E-03 -0.606419E-04 -0.171789E-03 + atom # 32 + Hellmann-Feynman : -0.279661E-01 0.491699E-01 -0.209024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279651E-04 0.136438E-04 -0.150145E-02 + Hartree pot. SCF incomplete : 0.836320E-06 0.175631E-06 0.203059E-05 + Pulay + GGA : 0.265132E-01 -0.480238E-01 0.178917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.148006E-02 0.115988E-02 -0.316061E-01 + atom # 33 + Hellmann-Feynman : -0.597976E-02 0.708680E-01 -0.679731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199846E-06 -0.183491E-05 -0.774440E-04 + Hartree pot. SCF incomplete : -0.138076E-07 -0.187990E-07 0.253749E-05 + Pulay + GGA : 0.710490E-02 -0.692325E-01 0.644271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.112492E-02 0.163364E-02 -0.355350E-01 + atom # 34 + Hellmann-Feynman : 0.324205E-01 0.157160E-01 0.534691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.506807E-05 0.184635E-04 0.865074E-04 + Hartree pot. SCF incomplete : 0.169188E-05 0.345631E-06 -0.112432E-04 + Pulay + GGA : -0.324778E-01 -0.157603E-01 -0.534560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.605954E-04 -0.254473E-04 0.205452E-03 + atom # 35 + Hellmann-Feynman : 0.127172E-01 -0.754096E-02 0.446473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334725E-05 -0.161803E-04 0.172175E-03 + Hartree pot. SCF incomplete : 0.244595E-06 -0.740860E-06 -0.495937E-06 + Pulay + GGA : -0.126129E-01 0.736114E-02 -0.446570E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.101135E-03 -0.196750E-03 0.754952E-04 + atom # 36 + Hellmann-Feynman : -0.510393E-01 0.353262E-01 -0.453456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328317E-05 -0.435258E-05 -0.116315E-03 + Hartree pot. SCF incomplete : -0.979801E-06 -0.105816E-05 -0.922672E-07 + Pulay + GGA : 0.510512E-01 -0.355522E-01 0.453288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : 0.760393E-05 -0.231414E-03 -0.284323E-03 + atom # 37 + Hellmann-Feynman : 0.695434E-01 -0.106341E+00 0.605646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216205E-05 -0.607992E-05 0.271690E-03 + Hartree pot. SCF incomplete : -0.138272E-04 0.127537E-04 0.187059E-04 + Pulay + GGA : -0.697186E-01 0.106196E+00 -0.606150E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.186885E-03 -0.138862E-03 -0.213150E-03 + atom # 38 + Hellmann-Feynman : -0.100267E-01 0.567780E-01 -0.486390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.618219E-07 -0.757213E-05 -0.226720E-03 + Hartree pot. SCF incomplete : -0.977091E-06 0.113431E-05 0.704202E-05 + Pulay + GGA : 0.978353E-02 -0.568083E-01 0.485932E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.244057E-03 -0.367287E-04 -0.677562E-03 + atom # 39 + Hellmann-Feynman : -0.102242E+00 0.495323E-01 0.138741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254410E-04 0.803002E-05 -0.140500E-03 + Hartree pot. SCF incomplete : 0.993135E-06 0.243363E-05 0.264016E-05 + Pulay + GGA : 0.101945E+00 -0.491049E-01 -0.139779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.321983E-03 0.437847E-03 -0.117612E-02 + atom # 40 + Hellmann-Feynman : 0.239033E-01 -0.114061E+00 -0.141880E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.883184E-04 0.269542E-04 0.646263E-02 + Hartree pot. SCF incomplete : -0.964505E-05 0.251312E-05 0.133790E-04 + Pulay + GGA : -0.241583E-01 0.113766E+00 0.142691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.352930E-03 -0.265071E-03 0.875873E-01 + atom # 41 + Hellmann-Feynman : 0.986578E-01 -0.180102E+00 0.274733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206661E-04 -0.161660E-05 0.185886E-02 + Hartree pot. SCF incomplete : -0.105668E-04 0.295813E-04 -0.252103E-05 + Pulay + GGA : -0.988430E-01 0.179875E+00 -0.278262E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.216409E-03 -0.198937E-03 -0.167229E-02 + atom # 42 + Hellmann-Feynman : 0.268724E-01 -0.911180E-01 -0.211210E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978976E-03 0.952932E-03 -0.696456E-02 + Hartree pot. SCF incomplete : 0.266093E-04 -0.308257E-05 0.919849E-05 + Pulay + GGA : -0.278159E-01 0.912971E-01 0.217586E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.620301E-04 0.112890E-02 0.567988E-01 + atom # 43 + Hellmann-Feynman : 0.176700E-01 -0.630631E-02 0.192139E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836918E-04 0.183589E-03 0.531940E-02 + Hartree pot. SCF incomplete : -0.454678E-06 -0.118722E-05 -0.474024E-06 + Pulay + GGA : -0.177394E-01 0.593264E-02 -0.192989E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.138249E-04 -0.191263E-03 -0.317907E-02 + atom # 44 + Hellmann-Feynman : 0.494887E-01 0.286870E-01 0.142768E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203200E-03 -0.158085E-03 -0.298116E-02 + Hartree pot. SCF incomplete : -0.147354E-05 -0.117132E-05 0.794717E-05 + Pulay + GGA : -0.478198E-01 -0.277242E-01 -0.143442E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.146417E-02 0.803578E-03 -0.703969E-01 + atom # 45 + Hellmann-Feynman : 0.127120E-01 0.643590E-01 -0.127229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107547E-04 0.644462E-05 -0.381350E-04 + Hartree pot. SCF incomplete : 0.114874E-06 0.785454E-06 -0.936942E-05 + Pulay + GGA : -0.127214E-01 -0.642358E-01 0.127105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.148119E-05 0.130458E-03 -0.171685E-03 + atom # 46 + Hellmann-Feynman : -0.318903E-01 -0.184119E-01 -0.192640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433680E-06 -0.155180E-06 -0.148349E-02 + Hartree pot. SCF incomplete : -0.407772E-06 -0.155230E-06 0.237437E-05 + Pulay + GGA : 0.295901E-01 0.170396E-01 0.165139E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.230106E-02 -0.137260E-02 -0.289820E-01 + atom # 47 + Hellmann-Feynman : 0.128585E-01 0.742089E-02 -0.770365E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336856E-05 -0.103392E-05 -0.578351E-04 + Hartree pot. SCF incomplete : 0.187752E-06 0.854716E-07 0.475618E-05 + Pulay + GGA : -0.117595E-01 -0.681108E-02 0.733433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.109581E-02 0.608854E-03 -0.369847E-01 + atom # 48 + Hellmann-Feynman : 0.297575E-01 0.202716E-01 0.534705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134883E-04 -0.135022E-04 0.866336E-04 + Hartree pot. SCF incomplete : 0.628617E-06 -0.207250E-06 -0.119325E-04 + Pulay + GGA : -0.298439E-01 -0.202749E-01 -0.534569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.722506E-04 -0.170251E-04 0.210756E-03 + atom # 49 + Hellmann-Feynman : -0.248690E-01 -0.143089E-01 0.454958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788669E-05 -0.393113E-05 0.201472E-03 + Hartree pot. SCF incomplete : 0.320726E-07 -0.360149E-06 0.345480E-06 + Pulay + GGA : 0.248714E-01 0.143167E-01 -0.455068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.553439E-05 0.354420E-05 0.911515E-04 + atom # 50 + Hellmann-Feynman : 0.997634E-01 0.576450E-01 -0.465279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110739E-04 -0.624813E-05 -0.113253E-03 + Hartree pot. SCF incomplete : -0.215846E-06 -0.192696E-06 -0.424374E-06 + Pulay + GGA : -0.996801E-01 -0.575891E-01 0.464844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.720431E-04 0.495087E-04 -0.548546E-03 + atom # 51 + Hellmann-Feynman : -0.573677E-01 0.113350E+00 0.605789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458124E-05 0.464996E-05 0.271245E-03 + Hartree pot. SCF incomplete : 0.678076E-06 -0.225481E-04 0.158419E-04 + Pulay + GGA : 0.571435E-01 -0.113399E+00 -0.606288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.228055E-03 -0.666426E-04 -0.212055E-03 + atom # 52 + Hellmann-Feynman : 0.425072E-01 0.246423E-01 -0.460103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163176E-04 0.844804E-05 -0.279716E-03 + Hartree pot. SCF incomplete : 0.376095E-06 0.325898E-06 0.116276E-04 + Pulay + GGA : -0.426880E-01 -0.247228E-01 0.459835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.164062E-03 -0.717005E-04 -0.536313E-03 + atom # 53 + Hellmann-Feynman : 0.337443E-01 0.195307E-01 0.170965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711510E-05 -0.546940E-05 -0.141961E-03 + Hartree pot. SCF incomplete : -0.179915E-05 0.539870E-06 -0.105473E-04 + Pulay + GGA : -0.338816E-01 -0.195897E-01 -0.170700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.146208E-03 -0.639536E-04 0.112047E-03 + atom # 54 + Hellmann-Feynman : -0.867563E-01 0.775236E-01 -0.141878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517173E-04 -0.317223E-04 0.644884E-02 + Hartree pot. SCF incomplete : -0.694634E-07 -0.542874E-05 0.129618E-04 + Pulay + GGA : 0.863374E-01 -0.775828E-01 0.142689E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.470672E-03 -0.963732E-04 0.875935E-01 + atom # 55 + Hellmann-Feynman : 0.255810E-01 0.146443E-01 0.193741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391474E-04 -0.223334E-04 0.200517E-02 + Hartree pot. SCF incomplete : 0.322717E-07 0.758209E-07 -0.403281E-06 + Pulay + GGA : -0.261076E-01 -0.149368E-01 -0.198589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.565697E-03 -0.314730E-03 -0.284321E-02 + atom # 56 + Hellmann-Feynman : -0.405087E-01 -0.235857E-01 -0.175556E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554838E-03 0.331492E-03 -0.661873E-02 + Hartree pot. SCF incomplete : -0.101028E-04 -0.103142E-04 -0.249490E-04 + Pulay + GGA : 0.394101E-01 0.229045E-01 0.181951E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.553895E-03 -0.359944E-03 0.573046E-01 + atom # 57 + Hellmann-Feynman : 0.444113E-01 -0.145384E+00 0.197962E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.916843E-04 0.252810E-03 0.488174E-02 + Hartree pot. SCF incomplete : 0.141575E-05 -0.171339E-05 -0.214768E-05 + Pulay + GGA : -0.422077E-01 0.139215E+00 -0.198876E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.211327E-02 -0.591812E-02 -0.426179E-02 + atom # 58 + Hellmann-Feynman : 0.106785E+00 -0.893608E-01 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592977E-03 0.353535E-03 -0.195875E-02 + Hartree pot. SCF incomplete : -0.841503E-06 0.161922E-05 0.666152E-05 + Pulay + GGA : -0.103146E+00 0.851987E-01 -0.144402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.304525E-02 -0.380697E-02 -0.674144E-01 + atom # 59 + Hellmann-Feynman : -0.573333E-01 -0.498756E-01 -0.845331E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249382E-04 0.306805E-05 -0.576080E-04 + Hartree pot. SCF incomplete : 0.562223E-07 0.789447E-06 -0.104312E-04 + Pulay + GGA : 0.572380E-01 0.499099E-01 0.843790E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.702564E-04 0.381674E-04 -0.222116E-03 + atom # 60 + Hellmann-Feynman : 0.284089E-01 -0.487229E-01 -0.209127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213235E-05 -0.309253E-04 -0.150137E-02 + Hartree pot. SCF incomplete : 0.895623E-06 0.305942E-06 0.204321E-05 + Pulay + GGA : -0.281139E-01 0.468319E-01 0.179018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.293811E-03 -0.192162E-02 -0.316083E-01 + atom # 61 + Hellmann-Feynman : 0.583775E-01 -0.405608E-01 -0.679843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244585E-05 0.225836E-05 -0.772423E-04 + Hartree pot. SCF incomplete : 0.330535E-06 -0.227578E-06 0.292499E-05 + Pulay + GGA : -0.563756E-01 0.406828E-01 0.644375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.199985E-02 0.123993E-03 -0.355423E-01 + atom # 62 + Hellmann-Feynman : -0.908480E-01 -0.190405E-01 0.496859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242282E-05 0.408710E-05 0.109279E-03 + Hartree pot. SCF incomplete : -0.804531E-06 -0.297307E-06 -0.106831E-04 + Pulay + GGA : 0.905068E-01 0.191979E-01 -0.496256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.339575E-03 0.161195E-03 0.701857E-03 + atom # 63 + Hellmann-Feynman : -0.266613E-03 0.148907E-01 0.446487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157016E-04 0.606583E-05 0.172431E-03 + Hartree pot. SCF incomplete : -0.354707E-06 0.737126E-06 -0.455792E-06 + Pulay + GGA : 0.151683E-03 -0.147014E-01 -0.446578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.130986E-03 0.196061E-03 0.806034E-04 + atom # 64 + Hellmann-Feynman : 0.509974E-02 -0.618657E-01 -0.453495E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496063E-05 -0.793027E-06 -0.116175E-03 + Hartree pot. SCF incomplete : -0.546126E-06 0.496245E-06 -0.610781E-06 + Pulay + GGA : -0.530411E-02 0.620007E-01 0.453331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.209878E-03 0.134712E-03 -0.280547E-03 + atom # 65 + Hellmann-Feynman : 0.696042E-01 0.699580E-01 0.793123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121818E-04 0.995379E-05 0.336736E-03 + Hartree pot. SCF incomplete : 0.434807E-05 0.739826E-05 -0.132637E-04 + Pulay + GGA : -0.683219E-01 -0.710762E-01 -0.795730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.127446E-02 -0.110078E-02 -0.228341E-02 + atom # 66 + Hellmann-Feynman : 0.440948E-01 -0.370403E-01 -0.486417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598813E-05 0.355328E-05 -0.226744E-03 + Hartree pot. SCF incomplete : 0.185599E-05 -0.107528E-06 0.764739E-05 + Pulay + GGA : -0.442661E-01 0.368625E-01 0.485962E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.175366E-03 -0.174294E-03 -0.673749E-03 + atom # 67 + Hellmann-Feynman : -0.814944E-02 -0.113366E+00 0.138810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627687E-05 -0.262964E-04 -0.141529E-03 + Hartree pot. SCF incomplete : -0.771952E-06 -0.781984E-06 -0.224189E-05 + Pulay + GGA : 0.835060E-02 0.112914E+00 -0.139844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.194110E-03 -0.479150E-03 -0.117807E-02 + atom # 68 + Hellmann-Feynman : -0.232494E+00 0.375843E+00 -0.145662E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426391E-03 0.215882E-02 0.460907E-02 + Hartree pot. SCF incomplete : 0.854128E-05 -0.559455E-05 -0.150166E-05 + Pulay + GGA : 0.237700E+00 -0.383651E+00 0.146417E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.564028E-02 -0.565450E-02 0.801021E-01 + atom # 69 + Hellmann-Feynman : -0.106669E+00 0.175494E+00 0.275026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107135E-04 -0.193902E-04 0.185773E-02 + Hartree pot. SCF incomplete : 0.128714E-04 -0.285060E-04 -0.172558E-05 + Pulay + GGA : 0.106370E+00 -0.175486E+00 -0.278569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.296080E-03 -0.402697E-04 -0.168663E-02 + atom # 70 + Hellmann-Feynman : -0.653488E-01 0.685380E-01 -0.211211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129763E-02 0.398926E-03 -0.697686E-02 + Hartree pot. SCF incomplete : 0.122100E-05 0.185637E-04 0.117566E-04 + Pulay + GGA : 0.650853E-01 -0.695195E-01 0.217588E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.103538E-02 -0.563987E-03 0.568046E-01 + atom # 71 + Hellmann-Feynman : 0.108815E+00 -0.626516E-01 0.196810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106148E-03 0.423124E-04 0.458411E-02 + Hartree pot. SCF incomplete : -0.152194E-05 0.470750E-06 -0.677260E-05 + Pulay + GGA : -0.106404E+00 0.612596E-01 -0.197885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.230318E-02 -0.134922E-02 -0.617574E-02 + atom # 72 + Hellmann-Feynman : 0.105679E+00 -0.609461E-01 0.144052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594207E-03 0.302140E-03 -0.966331E-03 + Hartree pot. SCF incomplete : 0.608505E-06 -0.768063E-06 0.128188E-04 + Pulay + GGA : -0.100323E+00 0.578476E-01 -0.144657E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.476161E-02 -0.279709E-02 -0.614370E-01 + atom # 73 + Hellmann-Feynman : 0.139070E+00 -0.803535E-01 -0.263131E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.305357E-04 -0.167804E-04 -0.981288E-04 + Hartree pot. SCF incomplete : -0.114407E-06 0.189723E-06 -0.110529E-04 + Pulay + GGA : -0.139011E+00 0.803183E-01 0.262329E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.890939E-04 -0.517855E-04 -0.189315E-03 + atom # 74 + Hellmann-Feynman : 0.128013E-01 -0.790183E-01 -0.186476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150141E-04 -0.138021E-04 -0.151775E-02 + Hartree pot. SCF incomplete : -0.888123E-06 0.293414E-06 0.130477E-05 + Pulay + GGA : -0.116052E-01 0.757099E-01 0.154883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.121029E-02 -0.332184E-02 -0.331093E-01 + atom # 75 + Hellmann-Feynman : 0.415320E-02 -0.246583E-02 -0.655514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159249E-04 -0.830782E-05 -0.898072E-04 + Hartree pot. SCF incomplete : 0.594681E-06 -0.100130E-06 0.170599E-05 + Pulay + GGA : -0.313531E-02 0.185599E-02 0.618610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.103441E-02 -0.618248E-03 -0.369921E-01 + atom # 76 + Hellmann-Feynman : 0.296329E-02 -0.168426E-02 0.538613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879899E-05 -0.468015E-05 0.112220E-03 + Hartree pot. SCF incomplete : -0.617843E-06 -0.370609E-06 -0.723207E-05 + Pulay + GGA : -0.308218E-02 0.175589E-02 -0.537315E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.110707E-03 0.665769E-04 0.140275E-02 + atom # 77 + Hellmann-Feynman : -0.621347E-03 -0.349136E-01 0.493087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.857814E-05 0.487565E-06 0.204543E-03 + Hartree pot. SCF incomplete : -0.879186E-06 -0.228539E-06 -0.127086E-05 + Pulay + GGA : 0.563529E-03 0.349816E-01 -0.492838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.672756E-04 0.682559E-04 0.452754E-03 + atom # 78 + Hellmann-Feynman : -0.406775E-01 0.235405E-01 -0.503486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.850307E-05 0.519366E-05 -0.134053E-03 + Hartree pot. SCF incomplete : 0.290027E-06 0.355900E-06 -0.341515E-05 + Pulay + GGA : 0.404709E-01 -0.234201E-01 0.503506E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.214849E-03 0.125872E-03 -0.117838E-03 + atom # 79 + Hellmann-Feynman : 0.178042E+00 -0.102841E+00 0.673934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.759142E-07 0.242004E-05 0.355087E-03 + Hartree pot. SCF incomplete : 0.973688E-06 -0.423448E-05 -0.100990E-04 + Pulay + GGA : -0.176938E+00 0.102198E+00 -0.676851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.110541E-02 -0.644940E-03 -0.257139E-02 + atom # 80 + Hellmann-Feynman : -0.188004E-01 0.586608E-01 -0.506937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.793231E-05 0.217833E-04 -0.243554E-03 + Hartree pot. SCF incomplete : -0.103475E-05 0.370101E-05 -0.166434E-05 + Pulay + GGA : 0.186744E-01 -0.587115E-01 0.507454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.119079E-03 -0.251959E-04 0.271789E-03 + atom # 81 + Hellmann-Feynman : -0.573215E-01 0.331709E-01 0.792326E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135844E-04 0.778661E-05 -0.175176E-03 + Hartree pot. SCF incomplete : 0.187124E-05 -0.468191E-05 -0.139534E-05 + Pulay + GGA : 0.576229E-01 -0.333398E-01 -0.796741E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.289674E-03 -0.165777E-03 -0.618111E-03 + atom # 82 + Hellmann-Feynman : -0.462845E+01 0.267266E+01 -0.532942E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102301E-01 -0.587084E-02 0.171403E-01 + Hartree pot. SCF incomplete : -0.760680E-05 0.777888E-05 0.589588E-06 + Pulay + GGA : 0.462778E+01 -0.267229E+01 0.537151E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.954277E-02 -0.549414E-02 0.592290E-01 + atom # 83 + Hellmann-Feynman : 0.205092E+00 -0.192627E+00 0.233321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214547E-03 -0.551444E-05 0.203157E-02 + Hartree pot. SCF incomplete : -0.411619E-05 -0.405538E-05 -0.204743E-05 + Pulay + GGA : -0.203345E+00 0.190698E+00 -0.242457E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.195712E-02 -0.193873E-02 -0.710637E-02 + atom # 84 + Hellmann-Feynman : -0.781538E+00 0.451025E+00 -0.120893E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.332016E-04 0.422985E-04 -0.480158E-02 + Hartree pot. SCF incomplete : 0.610543E-05 -0.140588E-04 -0.620952E-05 + Pulay + GGA : 0.785301E+00 -0.453182E+00 0.126031E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.373569E-02 -0.212945E-02 0.465765E-01 + atom # 85 + Hellmann-Feynman : 0.146091E+00 0.844480E-01 0.195469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319354E-03 -0.203124E-03 0.485939E-02 + Hartree pot. SCF incomplete : 0.108499E-05 0.431883E-06 -0.411902E-05 + Pulay + GGA : -0.139765E+00 -0.807968E-01 -0.196593E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.600800E-02 0.344845E-02 -0.638241E-02 + atom # 86 + Hellmann-Feynman : 0.152154E+00 -0.229662E-01 0.144520E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705668E-03 -0.196938E-03 -0.119023E-02 + Hartree pot. SCF incomplete : -0.756892E-06 0.140617E-05 0.106277E-04 + Pulay + GGA : -0.145220E+00 0.224500E-01 -0.145136E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.622747E-02 -0.711709E-03 -0.627515E-01 + atom # 87 + Hellmann-Feynman : -0.658414E-02 -0.377233E-02 -0.622249E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263534E-04 0.157533E-04 -0.654708E-04 + Hartree pot. SCF incomplete : -0.283900E-06 -0.232547E-06 -0.100506E-04 + Pulay + GGA : 0.648818E-02 0.371889E-02 0.620576E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.698941E-04 -0.379182E-04 -0.242897E-03 + atom # 88 + Hellmann-Feynman : 0.746942E-01 0.283460E-01 -0.186586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195569E-04 -0.596979E-05 -0.151791E-02 + Hartree pot. SCF incomplete : -0.234307E-06 0.899570E-06 0.160504E-05 + Pulay + GGA : -0.712735E-01 -0.277900E-01 0.154989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.343999E-02 0.550928E-03 -0.331138E-01 + atom # 89 + Hellmann-Feynman : 0.535894E-01 -0.143405E-01 -0.655658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241784E-04 0.124162E-04 -0.928393E-04 + Hartree pot. SCF incomplete : 0.219126E-06 0.868939E-06 0.256663E-05 + Pulay + GGA : -0.516789E-01 0.136907E-01 0.621654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.193485E-02 -0.636555E-03 -0.340943E-01 + atom # 90 + Hellmann-Feynman : -0.819684E-01 -0.473598E-01 0.516262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897646E-05 0.528452E-05 0.120778E-03 + Hartree pot. SCF incomplete : 0.546785E-06 0.897080E-06 -0.871509E-05 + Pulay + GGA : 0.818586E-01 0.473001E-01 -0.515524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.100295E-03 -0.535403E-04 0.850244E-03 + atom # 91 + Hellmann-Feynman : 0.298840E-01 0.179910E-01 0.493117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389906E-05 0.802910E-05 0.204388E-03 + Hartree pot. SCF incomplete : -0.913885E-07 0.125805E-05 -0.125244E-05 + Pulay + GGA : -0.299705E-01 -0.179730E-01 -0.492872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.905118E-04 0.273325E-04 0.448481E-03 + atom # 92 + Hellmann-Feynman : -0.169901E-01 -0.682620E-01 -0.485457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.781588E-05 0.125566E-04 -0.118369E-03 + Hartree pot. SCF incomplete : -0.723107E-07 -0.551582E-06 -0.324722E-05 + Pulay + GGA : 0.167841E-01 0.682094E-01 0.485149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.213880E-03 -0.406117E-04 -0.429183E-03 + atom # 93 + Hellmann-Feynman : 0.428049E-01 0.245640E-01 0.812287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120840E-05 -0.831631E-06 0.261544E-03 + Hartree pot. SCF incomplete : 0.433283E-05 0.969662E-05 -0.627024E-05 + Pulay + GGA : -0.417374E-01 -0.239510E-01 -0.814201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.107057E-02 0.621874E-03 -0.165876E-02 + atom # 94 + Hellmann-Feynman : -0.602588E-01 -0.130628E-01 -0.506914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144234E-04 -0.179979E-04 -0.244079E-03 + Hartree pot. SCF incomplete : -0.117232E-05 0.501072E-07 0.156442E-05 + Pulay + GGA : 0.602320E-01 0.131966E-01 0.507426E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.423351E-04 0.115835E-03 0.269182E-03 + atom # 95 + Hellmann-Feynman : -0.104514E-01 -0.335307E-01 0.169453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157187E-04 0.362151E-05 -0.181073E-03 + Hartree pot. SCF incomplete : 0.264926E-06 0.406346E-05 -0.480190E-05 + Pulay + GGA : 0.109653E-01 0.337627E-01 -0.169739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.529846E-03 0.239701E-03 -0.471772E-03 + atom # 96 + Hellmann-Feynman : -0.101390E+01 -0.584532E+00 -0.136742E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.543973E-02 -0.309565E-02 0.580882E-02 + Hartree pot. SCF incomplete : 0.147244E-05 0.435652E-05 0.201026E-06 + Pulay + GGA : 0.102683E+01 0.591899E+00 0.137480E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.749160E-02 0.427618E-02 0.796737E-01 + atom # 97 + Hellmann-Feynman : 0.269225E+00 -0.813154E-01 0.233395E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114822E-03 -0.181945E-03 0.202758E-02 + Hartree pot. SCF incomplete : 0.315478E-05 -0.632404E-08 -0.323504E-05 + Pulay + GGA : -0.266661E+00 0.807773E-01 -0.242505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.268160E-02 -0.720145E-03 -0.708590E-02 + atom # 98 + Hellmann-Feynman : -0.251237E+00 -0.339368E-01 -0.197929E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559169E-03 -0.198694E-02 -0.844450E-02 + Hartree pot. SCF incomplete : 0.929348E-06 0.127914E-04 -0.449094E-05 + Pulay + GGA : 0.250957E+00 0.358968E-01 0.204616E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.838352E-03 -0.141374E-04 0.584142E-01 + atom # 99 + Hellmann-Feynman : 0.103780E+00 0.111474E+00 0.197959E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189816E-03 -0.234270E-03 0.488162E-02 + Hartree pot. SCF incomplete : 0.647462E-06 0.238043E-05 -0.193808E-05 + Pulay + GGA : -0.995415E-01 -0.106482E+00 -0.198873E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.404942E-02 0.475992E-02 -0.426037E-02 + atom # 100 + Hellmann-Feynman : 0.561773E-01 0.143341E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487853E-03 -0.573416E-03 -0.119020E-02 + Hartree pot. SCF incomplete : 0.589951E-06 -0.908931E-06 0.104477E-04 + Pulay + GGA : -0.531545E-01 -0.137077E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.253549E-02 0.568972E-02 -0.627598E-01 + atom # 101 + Hellmann-Feynman : 0.717598E-01 -0.246290E-01 -0.845530E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141874E-04 0.211906E-04 -0.577800E-04 + Hartree pot. SCF incomplete : 0.109090E-06 -0.841227E-06 -0.963555E-05 + Pulay + GGA : -0.717442E-01 0.245330E-01 0.843954E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.152376E-05 -0.755933E-04 -0.225032E-03 + atom # 102 + Hellmann-Feynman : 0.619180E-01 0.504808E-01 -0.186563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455950E-05 0.199474E-04 -0.151795E-02 + Hartree pot. SCF incomplete : 0.798462E-06 -0.858856E-06 0.182497E-05 + Pulay + GGA : -0.596895E-01 -0.478587E-01 0.154967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.223389E-02 0.264124E-02 -0.331120E-01 + atom # 103 + Hellmann-Feynman : 0.144191E-01 0.535452E-01 -0.655675E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221536E-04 0.159523E-04 -0.929640E-04 + Hartree pot. SCF incomplete : 0.230452E-06 0.654004E-07 0.269474E-05 + Pulay + GGA : -0.140043E-01 -0.516037E-01 0.621668E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.437191E-03 0.195756E-02 -0.340971E-01 + atom # 104 + Hellmann-Feynman : 0.618751E-01 -0.690385E-01 0.496843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429367E-05 0.855948E-07 0.108862E-03 + Hartree pot. SCF incomplete : -0.465721E-06 0.894776E-06 -0.102323E-04 + Pulay + GGA : -0.618367E-01 0.686796E-01 -0.496248E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.335577E-04 -0.357864E-03 0.693354E-03 + atom # 105 + Hellmann-Feynman : 0.305717E-01 0.168909E-01 0.493119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461372E-05 -0.723075E-05 0.204295E-03 + Hartree pot. SCF incomplete : 0.101149E-05 -0.723917E-06 -0.125183E-05 + Pulay + GGA : -0.306014E-01 -0.169661E-01 -0.492876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.240072E-04 -0.831817E-04 0.446081E-03 + atom # 106 + Hellmann-Feynman : -0.676514E-01 0.193660E-01 -0.485325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689970E-05 -0.137162E-04 -0.118387E-03 + Hartree pot. SCF incomplete : -0.921945E-08 0.769105E-07 -0.210508E-05 + Pulay + GGA : 0.674996E-01 -0.195074E-01 0.485015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.144914E-03 -0.155024E-03 -0.430205E-03 + atom # 107 + Hellmann-Feynman : -0.954456E-01 0.252465E-01 0.793080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167100E-05 -0.115279E-04 0.339333E-03 + Hartree pot. SCF incomplete : -0.869425E-05 0.100698E-05 -0.103185E-04 + Pulay + GGA : 0.957851E-01 -0.235385E-01 -0.795701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.329160E-03 0.169749E-02 -0.229188E-02 + atom # 108 + Hellmann-Feynman : -0.413849E-01 -0.456078E-01 -0.506888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224515E-04 -0.401968E-05 -0.244140E-03 + Hartree pot. SCF incomplete : -0.633253E-06 -0.383702E-05 -0.217022E-05 + Pulay + GGA : 0.414816E-01 0.455346E-01 0.507410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.735910E-04 -0.810438E-04 0.275786E-03 + atom # 109 + Hellmann-Feynman : -0.343175E-01 0.767606E-02 0.169471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123561E-04 0.108311E-04 -0.180492E-03 + Hartree pot. SCF incomplete : 0.596217E-05 0.472643E-05 0.185897E-05 + Pulay + GGA : 0.347609E-01 -0.733628E-02 -0.169764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.461622E-03 0.355334E-03 -0.471941E-03 + atom # 110 + Hellmann-Feynman : -0.209610E+00 -0.389617E+00 -0.145670E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202319E-02 -0.690904E-03 0.463064E-02 + Hartree pot. SCF incomplete : 0.579726E-05 0.777073E-05 -0.505103E-05 + Pulay + GGA : 0.213707E+00 0.398251E+00 0.146423E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.207991E-02 0.795115E-02 0.799722E-01 + atom # 111 + Hellmann-Feynman : 0.644193E-01 0.273486E+00 0.233336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100087E-03 0.192175E-03 0.203675E-02 + Hartree pot. SCF incomplete : -0.254079E-05 0.302806E-05 -0.245698E-05 + Pulay + GGA : -0.635943E-01 -0.270980E+00 -0.242444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.722361E-03 0.270099E-02 -0.707427E-02 + atom # 112 + Hellmann-Feynman : -0.154767E+00 -0.200859E+00 -0.197971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201302E-02 0.522966E-03 -0.844866E-02 + Hartree pot. SCF incomplete : 0.444783E-05 -0.474047E-05 0.796669E-06 + Pulay + GGA : 0.156351E+00 0.199611E+00 0.204656E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.425456E-03 -0.729583E-03 0.584018E-01 + atom # 113 + Hellmann-Feynman : -0.697200E-05 0.189567E+00 0.187469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241840E-07 -0.296896E-03 0.538395E-02 + Hartree pot. SCF incomplete : 0.588575E-08 -0.280637E-06 0.203029E-05 + Pulay + GGA : 0.620205E-05 -0.183097E+00 -0.188459E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.788249E-06 0.617269E-02 -0.451652E-02 + atom # 114 + Hellmann-Feynman : 0.243159E-01 0.137284E+00 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453430E-04 -0.751689E-03 -0.195899E-02 + Hartree pot. SCF incomplete : -0.991068E-06 -0.158736E-05 0.676117E-05 + Pulay + GGA : -0.225313E-01 -0.132052E+00 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.173825E-02 0.447805E-02 -0.674123E-01 + atom # 115 + Hellmann-Feynman : 0.127612E-05 0.213617E-01 -0.133450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.551480E-08 -0.141772E-04 -0.460165E-04 + Hartree pot. SCF incomplete : 0.584155E-08 -0.345136E-06 -0.931919E-05 + Pulay + GGA : -0.729278E-06 -0.213322E-01 0.133264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.558197E-06 0.149736E-04 -0.241406E-03 + atom # 116 + Hellmann-Feynman : -0.299265E-04 0.140334E+00 -0.211537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369845E-08 0.120736E-05 -0.152007E-02 + Hartree pot. SCF incomplete : -0.121129E-07 0.179067E-06 0.204600E-05 + Pulay + GGA : 0.284429E-04 -0.136078E+00 0.179983E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.149204E-05 0.425681E-02 -0.330723E-01 + atom # 117 + Hellmann-Feynman : 0.599800E-02 0.708891E-01 -0.679727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192131E-06 -0.183283E-05 -0.774414E-04 + Hartree pot. SCF incomplete : 0.131742E-07 -0.408818E-07 0.252164E-05 + Pulay + GGA : -0.712399E-02 -0.692529E-01 0.644267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.112579E-02 0.163441E-02 -0.355353E-01 + atom # 118 + Hellmann-Feynman : -0.112019E-04 0.755602E-01 0.566851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161351E-07 -0.104391E-04 0.956860E-04 + Hartree pot. SCF incomplete : -0.153731E-07 -0.833756E-06 -0.994276E-05 + Pulay + GGA : 0.117794E-04 -0.758605E-01 -0.566197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.545945E-06 -0.311592E-03 0.739671E-03 + atom # 119 + Hellmann-Feynman : -0.582817E-05 -0.419894E-02 0.449615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134431E-07 -0.388508E-05 0.202249E-03 + Hartree pot. SCF incomplete : 0.319896E-07 0.721069E-09 0.693172E-06 + Pulay + GGA : 0.579379E-05 0.408749E-02 -0.449407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.158315E-07 -0.115334E-03 0.411739E-03 + atom # 120 + Hellmann-Feynman : 0.510496E-01 0.353300E-01 -0.453463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328134E-05 -0.435784E-05 -0.116324E-03 + Hartree pot. SCF incomplete : 0.100328E-05 -0.103489E-05 -0.101163E-06 + Pulay + GGA : -0.510623E-01 -0.355551E-01 0.453295E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : -0.846293E-05 -0.230441E-03 -0.284742E-03 + atom # 121 + Hellmann-Feynman : 0.134214E-04 -0.108483E+00 0.704501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103129E-07 -0.412551E-04 0.303828E-03 + Hartree pot. SCF incomplete : 0.140191E-06 -0.437944E-05 -0.146601E-04 + Pulay + GGA : -0.126288E-04 0.109741E+00 -0.707010E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.943010E-06 0.121288E-02 -0.222003E-02 + atom # 122 + Hellmann-Feynman : -0.107950E-04 0.202987E-01 -0.495528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197813E-07 -0.107217E-04 -0.247773E-03 + Hartree pot. SCF incomplete : 0.517466E-07 -0.196113E-05 -0.233096E-05 + Pulay + GGA : 0.951992E-05 -0.205533E-01 0.495348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.120353E-05 -0.267352E-03 -0.430231E-03 + atom # 123 + Hellmann-Feynman : 0.102299E+00 0.495349E-01 0.138728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254471E-04 0.801114E-05 -0.140493E-03 + Hartree pot. SCF incomplete : -0.102676E-05 0.238051E-05 0.256685E-05 + Pulay + GGA : -0.102000E+00 -0.491069E-01 -0.139764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.322537E-03 0.438373E-03 -0.117452E-02 + atom # 124 + Hellmann-Feynman : -0.349145E-04 -0.343598E-01 -0.141375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566373E-06 0.323658E-04 0.666975E-02 + Hartree pot. SCF incomplete : -0.185955E-06 0.215670E-05 -0.130705E-04 + Pulay + GGA : 0.137750E-04 0.348815E-01 0.142183E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.218918E-04 0.556163E-03 0.874107E-01 + atom # 125 + Hellmann-Feynman : 0.248283E-04 -0.102696E+00 0.349016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127592E-06 -0.927531E-04 0.204302E-02 + Hartree pot. SCF incomplete : 0.471815E-07 -0.670928E-05 -0.117605E-05 + Pulay + GGA : -0.233697E-04 0.105520E+00 -0.356409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.137820E-05 0.272439E-02 -0.535123E-02 + atom # 126 + Hellmann-Feynman : -0.267284E-01 -0.910516E-01 -0.211220E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977479E-03 0.952619E-03 -0.696461E-02 + Hartree pot. SCF incomplete : -0.266651E-04 -0.312881E-05 0.889901E-05 + Pulay + GGA : 0.277503E-01 0.912289E-01 0.217597E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.177916E-04 0.112681E-02 0.568082E-01 + atom # 127 + Hellmann-Feynman : 0.218650E-01 0.127979E-01 0.193085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670691E-05 -0.150491E-04 0.552617E-02 + Hartree pot. SCF incomplete : 0.192622E-05 0.149619E-05 0.797431E-06 + Pulay + GGA : -0.209997E-01 -0.123010E-01 -0.193754E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.873849E-03 0.483365E-03 -0.116242E-02 + atom # 128 + Hellmann-Feynman : 0.170136E-04 0.236187E+00 0.141947E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106311E-07 -0.225388E-03 -0.345740E-02 + Hartree pot. SCF incomplete : -0.454211E-08 0.383893E-05 0.600701E-05 + Pulay + GGA : -0.166577E-04 -0.228755E+00 -0.142644E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.340732E-06 0.720988E-02 -0.731739E-01 + atom # 129 + Hellmann-Feynman : -0.178562E+00 -0.103115E+00 -0.133532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.276366E-04 -0.151356E-04 -0.386300E-04 + Hartree pot. SCF incomplete : 0.689377E-06 0.693472E-06 -0.113591E-04 + Pulay + GGA : 0.178497E+00 0.103077E+00 0.133594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.912115E-04 -0.517028E-04 0.118004E-04 + atom # 130 + Hellmann-Feynman : 0.474865E-01 0.552632E-01 -0.158754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444298E-05 0.509241E-05 -0.151579E-02 + Hartree pot. SCF incomplete : -0.124787E-06 -0.717917E-06 0.247112E-05 + Pulay + GGA : -0.452272E-01 -0.539358E-01 0.131985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.225476E-02 0.133183E-02 -0.282829E-01 + atom # 131 + Hellmann-Feynman : 0.117654E-04 -0.365853E-01 -0.735260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.952126E-08 0.428879E-05 -0.838391E-04 + Hartree pot. SCF incomplete : 0.736681E-08 0.205662E-05 0.362627E-05 + Pulay + GGA : -0.101628E-04 0.368048E-01 0.701536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.160043E-05 0.225864E-03 -0.338040E-01 + atom # 132 + Hellmann-Feynman : -0.781938E-01 -0.450902E-01 0.518228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118310E-04 -0.645642E-05 0.110236E-03 + Hartree pot. SCF incomplete : 0.814923E-06 -0.487506E-06 -0.984988E-05 + Pulay + GGA : 0.780551E-01 0.450239E-01 -0.517962E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.149692E-03 -0.731984E-04 0.367022E-03 + atom # 133 + Hellmann-Feynman : 0.811306E-02 0.225641E-02 0.458392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554130E-05 0.449165E-05 0.207504E-03 + Hartree pot. SCF incomplete : -0.658620E-06 -0.691513E-06 -0.906027E-06 + Pulay + GGA : -0.808493E-02 -0.231933E-02 -0.458143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.330144E-04 -0.591242E-04 0.455896E-03 + atom # 134 + Hellmann-Feynman : 0.471145E-05 -0.123120E+00 -0.432470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.746076E-08 0.488259E-05 -0.107563E-03 + Hartree pot. SCF incomplete : 0.502504E-08 -0.690252E-06 0.190128E-05 + Pulay + GGA : -0.549283E-05 0.122801E+00 0.432492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.783821E-06 -0.315434E-03 -0.840986E-04 + atom # 135 + Hellmann-Feynman : -0.164657E-01 -0.949535E-02 0.663057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224170E-04 -0.118694E-04 0.315765E-03 + Hartree pot. SCF incomplete : 0.214647E-04 0.453032E-05 -0.174611E-04 + Pulay + GGA : 0.165514E-01 0.956984E-02 -0.664599E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.847281E-04 0.671482E-04 -0.124347E-02 + atom # 136 + Hellmann-Feynman : -0.731839E-01 0.572170E-01 -0.532082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110155E-06 0.109748E-04 -0.260308E-03 + Hartree pot. SCF incomplete : -0.548603E-05 0.178527E-06 0.360732E-05 + Pulay + GGA : 0.729216E-01 -0.570620E-01 0.531781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.267873E-03 0.166146E-03 -0.558048E-03 + atom # 137 + Hellmann-Feynman : 0.214777E-04 -0.179792E+00 0.176000E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138388E-07 -0.222692E-04 -0.160070E-03 + Hartree pot. SCF incomplete : -0.528198E-07 -0.205057E-05 0.998897E-05 + Pulay + GGA : -0.211787E-04 0.180051E+00 -0.176767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.232394E-06 0.234199E-03 -0.917303E-03 + atom # 138 + Hellmann-Feynman : -0.108665E-01 -0.642445E-02 -0.143522E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115506E-03 0.107327E-03 0.548264E-02 + Hartree pot. SCF incomplete : -0.203774E-05 -0.534660E-05 -0.329399E-06 + Pulay + GGA : 0.104823E-01 0.621478E-02 0.144346E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.270771E-03 -0.107683E-03 0.878498E-01 + atom # 139 + Hellmann-Feynman : 0.402473E-01 -0.914205E-01 0.242352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436046E-04 -0.744151E-04 0.205817E-02 + Hartree pot. SCF incomplete : -0.336991E-04 0.824535E-06 -0.270978E-06 + Pulay + GGA : -0.404657E-01 0.921195E-01 -0.248155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.208507E-03 0.625458E-03 -0.374545E-02 + atom # 140 + Hellmann-Feynman : 0.598940E-04 -0.561838E-01 -0.186608E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687500E-06 0.301453E-04 -0.643624E-02 + Hartree pot. SCF incomplete : -0.215476E-07 0.200475E-05 0.813167E-05 + Pulay + GGA : -0.171838E-04 0.564741E-01 0.192931E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.433762E-04 0.322435E-03 0.568047E-01 + atom # 141 + Hellmann-Feynman : 0.164026E+00 -0.945199E-01 0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241094E-03 0.120228E-03 0.538391E-02 + Hartree pot. SCF incomplete : -0.260032E-06 0.423502E-07 0.191663E-05 + Pulay + GGA : -0.158420E+00 0.912831E-01 -0.188464E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.536459E-02 -0.311650E-02 -0.451330E-02 + atom # 142 + Hellmann-Feynman : 0.204226E+00 -0.117824E+00 0.141944E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159960E-03 0.510901E-04 -0.345791E-02 + Hartree pot. SCF incomplete : 0.305952E-05 -0.213075E-05 0.657646E-05 + Pulay + GGA : -0.197799E+00 0.114105E+00 -0.142642E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.627025E-02 -0.367005E-02 -0.731858E-01 + atom # 143 + Hellmann-Feynman : 0.185779E-01 -0.107424E-01 -0.133476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130908E-04 0.850969E-05 -0.460948E-04 + Hartree pot. SCF incomplete : -0.419330E-06 0.727433E-06 -0.102380E-04 + Pulay + GGA : -0.185534E-01 0.107273E-01 0.133290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.110035E-04 -0.579115E-05 -0.242499E-03 + atom # 144 + Hellmann-Feynman : 0.716345E-01 0.135631E-01 -0.158764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211432E-05 -0.618064E-05 -0.151567E-02 + Hartree pot. SCF incomplete : -0.572254E-06 0.288550E-06 0.271385E-05 + Pulay + GGA : -0.693153E-01 -0.123296E-01 0.131994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.232074E-02 0.122762E-02 -0.282832E-01 + atom # 145 + Hellmann-Feynman : -0.317777E-01 0.183444E-01 -0.735291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293011E-05 -0.755005E-06 -0.837859E-04 + Hartree pot. SCF incomplete : 0.203186E-05 -0.145101E-05 0.365430E-05 + Pulay + GGA : 0.319881E-01 -0.184895E-01 0.701569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.215404E-03 -0.147352E-03 -0.338025E-01 + atom # 146 + Hellmann-Feynman : 0.655183E-01 -0.377499E-01 0.566864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.878734E-05 0.507110E-05 0.958586E-04 + Hartree pot. SCF incomplete : -0.434007E-07 0.519897E-06 -0.964429E-05 + Pulay + GGA : -0.658012E-01 0.379190E-01 -0.566207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.291792E-03 0.174755E-03 0.743170E-03 + atom # 147 + Hellmann-Feynman : 0.601214E-02 0.602913E-02 0.458429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627789E-05 0.325951E-05 0.207465E-03 + Hartree pot. SCF incomplete : -0.384937E-06 -0.181782E-06 -0.256558E-06 + Pulay + GGA : -0.605950E-02 -0.596587E-02 -0.458180E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.414682E-04 0.663422E-04 0.456395E-03 + atom # 148 + Hellmann-Feynman : -0.106708E+00 0.616697E-01 -0.432509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428555E-05 -0.257414E-05 -0.107423E-03 + Hartree pot. SCF incomplete : -0.113867E-05 0.980539E-06 0.651747E-06 + Pulay + GGA : 0.106422E+00 -0.615005E-01 0.432532E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.282592E-03 0.167614E-03 -0.834303E-04 + atom # 149 + Hellmann-Feynman : -0.939432E-01 0.542426E-01 0.704598E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371663E-04 0.213452E-04 0.301793E-03 + Hartree pot. SCF incomplete : -0.477376E-05 0.750817E-05 -0.106499E-04 + Pulay + GGA : 0.950204E-01 -0.548493E-01 -0.707093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.103529E-02 -0.577807E-03 -0.220367E-02 + atom # 150 + Hellmann-Feynman : 0.129103E-01 -0.918418E-01 -0.532130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.974360E-05 -0.625191E-05 -0.261083E-03 + Hartree pot. SCF incomplete : -0.181670E-05 -0.228864E-05 0.723389E-05 + Pulay + GGA : -0.129320E-01 0.915600E-01 0.531829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.137953E-04 -0.290358E-03 -0.554293E-03 + atom # 151 + Hellmann-Feynman : -0.155742E+00 0.901338E-01 0.176034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187398E-04 0.103641E-04 -0.160425E-03 + Hartree pot. SCF incomplete : -0.333905E-05 -0.597832E-05 0.274095E-05 + Pulay + GGA : 0.155950E+00 -0.902335E-01 -0.176786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.186317E-03 -0.953374E-04 -0.909792E-03 + atom # 152 + Hellmann-Feynman : -0.295065E-01 0.169139E-01 -0.141374E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670501E-05 0.418216E-04 0.666517E-02 + Hartree pot. SCF incomplete : -0.766754E-05 -0.706201E-05 -0.297907E-05 + Pulay + GGA : 0.299211E-01 -0.171636E-01 0.142182E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.400148E-03 -0.214913E-03 0.874557E-01 + atom # 153 + Hellmann-Feynman : -0.590469E-01 0.804737E-01 0.242449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440757E-04 0.762965E-04 0.205824E-02 + Hartree pot. SCF incomplete : -0.123388E-04 -0.304373E-04 -0.132427E-05 + Pulay + GGA : 0.595292E-01 -0.809764E-01 -0.248254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.425951E-03 -0.456866E-03 -0.374865E-02 + atom # 154 + Hellmann-Feynman : -0.485701E-01 0.278891E-01 -0.186609E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159684E-04 0.720643E-05 -0.643456E-02 + Hartree pot. SCF incomplete : 0.921369E-05 -0.238370E-05 0.213315E-05 + Pulay + GGA : 0.488826E-01 -0.280651E-01 0.192931E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.337701E-03 -0.171159E-03 0.567945E-01 + atom # 155 + Hellmann-Feynman : 0.148314E+00 0.344056E-01 0.197949E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281372E-03 -0.755542E-04 0.488188E-02 + Hartree pot. SCF incomplete : 0.205025E-05 -0.870310E-06 -0.178875E-05 + Pulay + GGA : -0.141870E+00 -0.332328E-01 -0.198863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.616508E-02 0.109637E-02 -0.426197E-02 + atom # 156 + Hellmann-Feynman : 0.130977E+00 -0.475891E-01 0.143746E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638287E-03 0.275114E-03 -0.195969E-02 + Hartree pot. SCF incomplete : -0.175389E-05 -0.344279E-06 0.660919E-05 + Pulay + GGA : -0.125557E+00 0.465121E-01 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477970E-02 -0.802233E-03 -0.674137E-01 + atom # 157 + Hellmann-Feynman : 0.145226E-01 0.745253E-01 -0.844793E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106678E-04 -0.219877E-04 -0.578867E-04 + Hartree pot. SCF incomplete : -0.100175E-06 0.174057E-08 -0.964102E-05 + Pulay + GGA : -0.146009E-01 -0.744606E-01 0.843241E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.676782E-04 0.427142E-04 -0.222720E-03 + atom # 158 + Hellmann-Feynman : 0.121448E+00 -0.702151E-01 -0.211574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.993481E-06 -0.438304E-06 -0.151991E-02 + Hartree pot. SCF incomplete : 0.314143E-06 0.492279E-07 0.189179E-05 + Pulay + GGA : -0.117727E+00 0.680229E-01 0.180022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.372261E-02 -0.219263E-02 -0.330707E-01 + atom # 159 + Hellmann-Feynman : 0.644591E-01 -0.302880E-01 -0.679742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223390E-05 0.243287E-05 -0.773547E-04 + Hartree pot. SCF incomplete : -0.190703E-06 -0.233119E-06 0.275427E-05 + Pulay + GGA : -0.635803E-01 0.284597E-01 0.644282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.876423E-03 -0.182615E-02 -0.355342E-01 + atom # 160 + Hellmann-Feynman : -0.289021E-01 0.882822E-01 0.496894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198345E-05 -0.384324E-05 0.109015E-03 + Hartree pot. SCF incomplete : 0.361347E-06 0.137076E-06 -0.952823E-05 + Pulay + GGA : 0.285997E-01 -0.880612E-01 -0.496297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.303985E-03 0.217251E-03 0.696226E-03 + atom # 161 + Hellmann-Feynman : -0.364777E-02 0.207849E-02 0.449627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346250E-05 0.243590E-05 0.202017E-03 + Hartree pot. SCF incomplete : 0.167956E-06 0.706425E-07 0.123262E-05 + Pulay + GGA : 0.354188E-02 -0.201538E-02 -0.449417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.109186E-03 0.656185E-04 0.413295E-03 + atom # 162 + Hellmann-Feynman : 0.562295E-01 0.265970E-01 -0.453519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184863E-05 0.483331E-05 -0.116328E-03 + Hartree pot. SCF incomplete : -0.407574E-06 0.857594E-06 -0.205438E-05 + Pulay + GGA : -0.564441E-01 -0.264831E-01 0.453354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.216842E-03 0.119638E-03 -0.283427E-03 + atom # 163 + Hellmann-Feynman : -0.257810E-01 -0.954080E-01 0.793172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140102E-04 0.626141E-05 0.335589E-03 + Hartree pot. SCF incomplete : -0.157184E-06 -0.112018E-04 -0.678527E-05 + Pulay + GGA : 0.274079E-01 0.948560E-01 -0.795782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.161272E-02 -0.556909E-03 -0.228147E-02 + atom # 164 + Hellmann-Feynman : 0.176297E-01 -0.101795E-01 -0.495523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.899005E-05 0.488023E-05 -0.248197E-03 + Hartree pot. SCF incomplete : -0.403489E-06 0.222771E-05 0.250857E-05 + Pulay + GGA : -0.178687E-01 0.103137E-01 0.495335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.248434E-03 0.141314E-03 -0.433852E-03 + atom # 165 + Hellmann-Feynman : 0.942678E-01 0.638624E-01 0.138726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189663E-04 0.176218E-04 -0.142138E-03 + Hartree pot. SCF incomplete : -0.207411E-05 -0.380823E-05 -0.263594E-05 + Pulay + GGA : -0.937611E-01 -0.638001E-01 -0.139749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.523634E-03 0.761640E-04 -0.116708E-02 + atom # 166 + Hellmann-Feynman : -0.441875E+00 0.134515E-01 -0.145660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159520E-02 -0.137329E-02 0.462698E-02 + Hartree pot. SCF incomplete : -0.776602E-06 -0.378921E-05 0.669308E-05 + Pulay + GGA : 0.451208E+00 -0.141326E-01 0.146414E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.773678E-02 -0.205823E-02 0.800750E-01 + atom # 167 + Hellmann-Feynman : -0.889601E-01 0.512781E-01 0.349239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788471E-04 0.457690E-04 0.204005E-02 + Hartree pot. SCF incomplete : -0.102406E-05 0.649424E-05 -0.324554E-05 + Pulay + GGA : 0.913785E-01 -0.526750E-01 -0.356654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.233855E-02 -0.134465E-02 -0.537827E-02 + atom # 168 + Hellmann-Feynman : -0.920860E-01 0.221537E-01 -0.211208E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325357E-03 -0.129367E-02 -0.696114E-02 + Hartree pot. SCF incomplete : -0.534025E-05 -0.149034E-04 -0.308743E-05 + Pulay + GGA : 0.927842E-01 -0.214233E-01 0.217585E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.101818E-02 -0.578183E-03 0.568045E-01 + atom # 169 + Hellmann-Feynman : 0.822029E-01 -0.235408E-01 0.190794E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285131E-03 -0.262148E-03 0.522865E-02 + Hartree pot. SCF incomplete : 0.236894E-07 0.384846E-06 -0.125311E-05 + Pulay + GGA : -0.783768E-01 0.235124E-01 -0.191820E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.354098E-02 -0.290159E-03 -0.502733E-02 + atom # 170 + Hellmann-Feynman : 0.160973E+00 0.409595E-02 0.142213E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348580E-03 -0.715151E-04 -0.269078E-02 + Hartree pot. SCF incomplete : 0.186439E-05 -0.560741E-06 0.719375E-05 + Pulay + GGA : -0.155594E+00 -0.336788E-02 -0.142924E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.503265E-02 0.655989E-03 -0.738504E-01 + atom # 171 + Hellmann-Feynman : 0.279906E-02 -0.650416E-01 -0.180631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141917E-05 0.135831E-04 -0.557678E-04 + Hartree pot. SCF incomplete : 0.214581E-06 0.110265E-05 -0.837202E-05 + Pulay + GGA : -0.288930E-02 0.649780E-01 0.180214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.914422E-04 -0.489031E-04 -0.481540E-03 + atom # 172 + Hellmann-Feynman : 0.565580E-01 -0.320184E-03 -0.209123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258230E-04 0.175165E-04 -0.150134E-02 + Hartree pot. SCF incomplete : 0.138198E-06 -0.570446E-06 0.227195E-05 + Pulay + GGA : -0.548023E-01 0.943069E-03 0.179015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.178170E-02 0.639831E-03 -0.316067E-01 + atom # 173 + Hellmann-Feynman : 0.337568E-03 -0.312677E-01 -0.647088E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236174E-05 -0.152271E-05 -0.934168E-04 + Hartree pot. SCF incomplete : 0.404167E-06 0.211581E-06 0.409200E-05 + Pulay + GGA : -0.311453E-03 0.302302E-01 0.615952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : 0.288815E-04 -0.103885E-02 -0.312253E-01 + atom # 174 + Hellmann-Feynman : 0.471397E-02 -0.527059E-01 0.430647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.529394E-05 0.654812E-05 0.114242E-03 + Hartree pot. SCF incomplete : -0.334815E-06 0.694898E-06 -0.837855E-05 + Pulay + GGA : -0.470543E-02 0.527482E-01 -0.430897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.290561E-05 0.495615E-04 -0.144534E-03 + atom # 175 + Hellmann-Feynman : -0.128904E-01 -0.720929E-02 0.446515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123997E-04 0.114404E-04 0.172558E-03 + Hartree pot. SCF incomplete : -0.643700E-06 0.305933E-06 -0.473016E-07 + Pulay + GGA : 0.126746E-01 0.721696E-02 -0.446613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.228911E-03 0.194222E-04 0.739164E-04 + atom # 176 + Hellmann-Feynman : -0.610232E-01 -0.318470E-01 -0.414713E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213403E-05 -0.175999E-05 -0.118585E-03 + Hartree pot. SCF incomplete : -0.389533E-07 -0.268542E-06 -0.371956E-05 + Pulay + GGA : 0.609133E-01 0.317775E-01 0.413848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.112035E-03 -0.714908E-04 -0.987350E-03 + atom # 177 + Hellmann-Feynman : -0.742241E-01 -0.113239E-01 0.769696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111057E-04 -0.165707E-04 0.254211E-03 + Hartree pot. SCF incomplete : -0.465602E-05 0.978750E-05 -0.581742E-05 + Pulay + GGA : 0.741495E-01 0.114553E-01 -0.769710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.681296E-04 0.124546E-03 0.233488E-03 + atom # 178 + Hellmann-Feynman : 0.542591E-01 -0.196992E-01 -0.486350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.599432E-05 0.255953E-05 -0.227006E-03 + Hartree pot. SCF incomplete : 0.458284E-06 -0.114255E-05 0.265907E-05 + Pulay + GGA : -0.541754E-01 0.199414E-01 0.485896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.781961E-04 0.243617E-03 -0.678977E-03 + atom # 179 + Hellmann-Feynman : -0.285420E-01 -0.171167E-01 0.209692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247542E-05 -0.208539E-04 -0.156381E-03 + Hartree pot. SCF incomplete : 0.188774E-05 -0.319837E-05 -0.848709E-05 + Pulay + GGA : 0.284958E-01 0.173479E-01 -0.209677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.418556E-04 0.207093E-03 -0.149571E-03 + atom # 180 + Hellmann-Feynman : -0.123902E+00 -0.608375E-01 -0.142048E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539468E-04 -0.155637E-02 0.913802E-02 + Hartree pot. SCF incomplete : -0.460708E-06 0.394840E-05 0.172464E-05 + Pulay + GGA : 0.123238E+00 0.623814E-01 0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.718630E-03 -0.854987E-05 0.875109E-01 + atom # 181 + Hellmann-Feynman : -0.205129E+00 0.455400E-02 0.274889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.916069E-05 0.209489E-04 0.186074E-02 + Hartree pot. SCF incomplete : -0.469226E-05 -0.822315E-06 -0.557315E-05 + Pulay + GGA : 0.205041E+00 -0.427310E-02 -0.278419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.832545E-04 0.301032E-03 -0.167477E-02 + atom # 182 + Hellmann-Feynman : 0.175187E-01 -0.116303E-01 -0.189697E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102620E-03 -0.886166E-03 -0.659815E-02 + Hartree pot. SCF incomplete : -0.216044E-05 0.622770E-05 0.415886E-05 + Pulay + GGA : -0.178336E-01 0.132548E-01 0.196192E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.419742E-03 0.744565E-03 0.583528E-01 + atom # 183 + Hellmann-Feynman : 0.206025E-01 0.831614E-01 0.190795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353504E-03 -0.144079E-03 0.522835E-02 + Hartree pot. SCF incomplete : 0.587571E-06 0.483903E-07 -0.168300E-05 + Pulay + GGA : -0.187132E-01 -0.798349E-01 -0.191821E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.153643E-02 0.318250E-02 -0.502827E-02 + atom # 184 + Hellmann-Feynman : 0.812946E-01 0.470187E-01 0.144507E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426546E-03 -0.286757E-03 -0.225844E-02 + Hartree pot. SCF incomplete : -0.614001E-07 0.311249E-06 0.873036E-05 + Pulay + GGA : -0.773246E-01 -0.447248E-01 -0.145117E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.354335E-02 0.200746E-02 -0.632011E-01 + atom # 185 + Hellmann-Feynman : -0.549512E-01 0.349349E-01 -0.180715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105549E-04 -0.708736E-05 -0.557781E-04 + Hartree pot. SCF incomplete : 0.119329E-05 -0.125005E-05 -0.889159E-05 + Pulay + GGA : 0.548484E-01 -0.349777E-01 0.180300E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.910722E-04 -0.511489E-04 -0.479762E-03 + atom # 186 + Hellmann-Feynman : 0.121443E-01 0.694172E-02 -0.161152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.277073E-04 0.160410E-04 -0.150487E-02 + Hartree pot. SCF incomplete : -0.862857E-06 -0.919916E-06 0.228860E-05 + Pulay + GGA : -0.116210E-01 -0.668335E-02 0.133874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.550159E-03 0.273492E-03 -0.287807E-01 + atom # 187 + Hellmann-Feynman : -0.305283E-01 -0.176846E-01 -0.653292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.980900E-05 -0.487300E-05 -0.988994E-04 + Hartree pot. SCF incomplete : 0.306503E-06 0.174010E-06 0.379434E-05 + Pulay + GGA : 0.300356E-01 0.173728E-01 0.618703E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.502163E-03 -0.316471E-03 -0.346839E-01 + atom # 188 + Hellmann-Feynman : -0.432668E-01 0.304909E-01 0.430641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318386E-05 -0.841230E-05 0.114589E-03 + Hartree pot. SCF incomplete : -0.541499E-07 -0.212234E-06 -0.113333E-04 + Pulay + GGA : 0.433024E-01 -0.304896E-01 -0.430890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.387346E-04 -0.729200E-05 -0.145519E-03 + atom # 189 + Hellmann-Feynman : -0.311763E-01 -0.180440E-01 0.507739E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120048E-04 -0.702127E-05 0.194439E-03 + Hartree pot. SCF incomplete : -0.836409E-06 -0.468056E-06 -0.241650E-06 + Pulay + GGA : 0.310797E-01 0.179940E-01 -0.507845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.109399E-03 -0.574678E-04 0.884154E-04 + atom # 190 + Hellmann-Feynman : 0.788854E-02 0.446279E-02 -0.391052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158566E-04 -0.967513E-05 -0.109121E-03 + Hartree pot. SCF incomplete : -0.492726E-06 -0.170116E-06 -0.183852E-05 + Pulay + GGA : -0.787022E-02 -0.444295E-02 0.390056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.196669E-05 0.999539E-05 -0.110745E-02 + atom # 191 + Hellmann-Feynman : -0.468848E-01 -0.586368E-01 0.769728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100772E-04 0.193711E-04 0.254663E-03 + Hartree pot. SCF incomplete : -0.173156E-06 -0.175232E-04 -0.215108E-04 + Pulay + GGA : 0.469611E-01 0.585311E-01 -0.769720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.660638E-04 -0.103887E-03 0.240933E-03 + atom # 192 + Hellmann-Feynman : 0.103149E-01 0.590392E-02 -0.503272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135519E-04 0.700883E-05 -0.224534E-03 + Hartree pot. SCF incomplete : -0.558214E-06 -0.219129E-05 0.199761E-05 + Pulay + GGA : -0.100796E-01 -0.575584E-02 0.502853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.248307E-03 0.152894E-03 -0.642060E-03 + atom # 193 + Hellmann-Feynman : -0.364976E-01 -0.211171E-01 0.126250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125696E-04 -0.763775E-05 -0.193689E-03 + Hartree pot. SCF incomplete : -0.570202E-05 0.441231E-05 0.752462E-06 + Pulay + GGA : 0.365339E-01 0.211397E-01 -0.126485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.179621E-04 0.194055E-04 -0.427433E-03 + atom # 194 + Hellmann-Feynman : -0.114717E+00 -0.771107E-01 -0.142046E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141069E-02 0.792709E-03 0.913608E-02 + Hartree pot. SCF incomplete : -0.273964E-07 0.428539E-05 0.668209E-05 + Pulay + GGA : 0.115728E+00 0.758317E-01 0.142829E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.399929E-03 -0.481998E-03 0.874711E-01 + atom # 195 + Hellmann-Feynman : -0.160070E+00 -0.925466E-01 0.221109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236311E-03 0.137207E-03 0.175735E-02 + Hartree pot. SCF incomplete : -0.424530E-06 -0.627005E-05 -0.107865E-05 + Pulay + GGA : 0.159310E+00 0.921346E-01 -0.223895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.524395E-03 -0.281061E-03 -0.102960E-02 + atom # 196 + Hellmann-Feynman : -0.389425E-01 -0.228785E-01 -0.184207E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114649E-02 -0.639203E-03 -0.745281E-02 + Hartree pot. SCF incomplete : -0.404490E-05 -0.594177E-05 0.423454E-05 + Pulay + GGA : 0.396922E-01 0.232738E-01 0.190793E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.400870E-03 -0.249898E-03 0.584162E-01 + atom # 197 + Hellmann-Feynman : -0.323130E-02 0.187106E-01 0.192125E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217396E-03 -0.476509E-04 0.531965E-02 + Hartree pot. SCF incomplete : 0.115977E-05 0.465693E-06 -0.417937E-06 + Pulay + GGA : 0.358857E-02 -0.185901E-01 -0.192976E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.141035E-03 0.732789E-04 -0.318804E-02 + atom # 198 + Hellmann-Feynman : 0.839550E-01 0.137525E+00 0.142210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200712E-03 -0.327770E-03 -0.269079E-02 + Hartree pot. SCF incomplete : 0.364813E-06 0.213696E-05 0.659411E-05 + Pulay + GGA : -0.806365E-01 -0.133229E+00 -0.142921E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.311808E-02 0.397033E-02 -0.738610E-01 + atom # 199 + Hellmann-Feynman : -0.620892E-01 -0.211538E-01 -0.127316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100014E-04 0.726071E-05 -0.381423E-04 + Hartree pot. SCF incomplete : -0.136357E-06 -0.155378E-06 -0.863505E-05 + Pulay + GGA : 0.619857E-01 0.210853E-01 0.127190E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.113637E-03 -0.613620E-04 -0.173167E-03 + atom # 200 + Hellmann-Feynman : 0.279691E-01 0.492181E-01 -0.209007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279602E-04 0.136463E-04 -0.150145E-02 + Hartree pot. SCF incomplete : -0.848134E-06 0.184870E-06 0.202330E-05 + Pulay + GGA : -0.265170E-01 -0.480702E-01 0.178901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.147919E-02 0.116173E-02 -0.316053E-01 + atom # 201 + Hellmann-Feynman : -0.268728E-01 0.158986E-01 -0.647032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641709E-06 0.393823E-05 -0.932308E-04 + Hartree pot. SCF incomplete : -0.191922E-07 0.557991E-06 0.408028E-05 + Pulay + GGA : 0.260089E-01 -0.153972E-01 0.615895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.864561E-03 0.505907E-03 -0.312267E-01 + atom # 202 + Hellmann-Feynman : -0.324039E-01 0.157190E-01 0.534701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505363E-05 0.184776E-04 0.865238E-04 + Hartree pot. SCF incomplete : -0.168071E-05 0.331608E-06 -0.113255E-04 + Pulay + GGA : 0.324596E-01 -0.157634E-01 -0.534572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.590514E-04 -0.256064E-04 0.203566E-03 + atom # 203 + Hellmann-Feynman : -0.127029E-01 -0.752236E-02 0.446475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335789E-05 -0.161730E-04 0.172175E-03 + Hartree pot. SCF incomplete : -0.262302E-06 -0.726047E-06 -0.522095E-06 + Pulay + GGA : 0.125977E-01 0.734245E-02 -0.446571E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.102122E-03 -0.196808E-03 0.759153E-04 + atom # 204 + Hellmann-Feynman : -0.580504E-01 -0.368263E-01 -0.414626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243713E-05 -0.161825E-05 -0.118394E-03 + Hartree pot. SCF incomplete : -0.277109E-06 -0.536595E-06 -0.106608E-05 + Pulay + GGA : 0.579300E-01 0.367826E-01 0.413757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.123128E-03 -0.458292E-04 -0.988330E-03 + atom # 205 + Hellmann-Feynman : -0.695519E-01 -0.106348E+00 0.605668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.212429E-05 -0.607388E-05 0.271676E-03 + Hartree pot. SCF incomplete : 0.136668E-04 0.127248E-04 0.188959E-04 + Pulay + GGA : 0.697308E-01 0.106203E+00 -0.606172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.190481E-03 -0.138366E-03 -0.213323E-03 + atom # 206 + Hellmann-Feynman : 0.100242E-01 0.567775E-01 -0.486386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.815488E-07 -0.759497E-05 -0.226735E-03 + Hartree pot. SCF incomplete : 0.936428E-06 0.116306E-05 0.707071E-05 + Pulay + GGA : -0.978103E-02 -0.568070E-01 0.485928E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.244023E-03 -0.359124E-04 -0.677667E-03 + atom # 207 + Hellmann-Feynman : -0.291542E-01 -0.160008E-01 0.209716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170228E-04 0.116547E-04 -0.155756E-03 + Hartree pot. SCF incomplete : 0.105134E-06 -0.125691E-05 -0.105116E-04 + Pulay + GGA : 0.293150E-01 0.158712E-01 -0.209702E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.143921E-03 -0.119198E-03 -0.152366E-03 + atom # 208 + Hellmann-Feynman : -0.240802E-01 -0.114073E+00 -0.141880E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874901E-04 0.265543E-04 0.646188E-02 + Hartree pot. SCF incomplete : 0.953670E-05 0.255588E-05 0.133961E-04 + Pulay + GGA : 0.242850E-01 0.113789E+00 0.142691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.301815E-03 -0.254755E-03 0.875534E-01 + atom # 209 + Hellmann-Feynman : -0.986262E-01 -0.180032E+00 0.274644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204241E-04 -0.147616E-05 0.185872E-02 + Hartree pot. SCF incomplete : 0.105066E-04 0.297571E-04 -0.255087E-05 + Pulay + GGA : 0.988167E-01 0.179804E+00 -0.278170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.221455E-03 -0.199963E-03 -0.166930E-02 + atom # 210 + Hellmann-Feynman : -0.113748E-02 0.206005E-01 -0.189676E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.836826E-03 0.376571E-03 -0.660364E-02 + Hartree pot. SCF incomplete : 0.579691E-06 0.202959E-04 -0.223906E-04 + Pulay + GGA : 0.241926E-02 -0.217800E-01 0.196175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.445536E-03 -0.782642E-03 0.583656E-01 + atom # 211 + Hellmann-Feynman : -0.218678E-01 0.128251E-01 0.193085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.677542E-05 -0.150123E-04 0.552622E-02 + Hartree pot. SCF incomplete : -0.190424E-05 0.149338E-05 0.779226E-06 + Pulay + GGA : 0.210031E-01 -0.123274E-01 -0.193754E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.873307E-03 0.484157E-03 -0.116234E-02 + atom # 212 + Hellmann-Feynman : -0.495140E-01 0.287039E-01 0.142768E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203220E-03 -0.158114E-03 -0.298103E-02 + Hartree pot. SCF incomplete : 0.149165E-05 -0.117349E-05 0.795536E-05 + Pulay + GGA : 0.478445E-01 -0.277407E-01 -0.143443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.146473E-02 0.803956E-03 -0.703963E-01 + atom # 213 + Hellmann-Feynman : 0.178562E+00 -0.103151E+00 -0.133545E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.276579E-04 -0.151484E-04 -0.386146E-04 + Hartree pot. SCF incomplete : -0.668760E-06 0.702754E-06 -0.113593E-04 + Pulay + GGA : -0.178499E+00 0.103114E+00 0.133607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.899791E-04 -0.515605E-04 0.113496E-04 + atom # 214 + Hellmann-Feynman : -0.474951E-01 0.552875E-01 -0.158745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444135E-05 0.508856E-05 -0.151579E-02 + Hartree pot. SCF incomplete : 0.120845E-06 -0.747207E-06 0.248553E-05 + Pulay + GGA : 0.452337E-01 -0.539605E-01 0.131975E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.225686E-02 0.133126E-02 -0.282828E-01 + atom # 215 + Hellmann-Feynman : -0.128496E-01 0.743174E-02 -0.770364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335811E-05 -0.104110E-05 -0.578228E-04 + Hartree pot. SCF incomplete : -0.200950E-06 0.879739E-07 0.477778E-05 + Pulay + GGA : 0.117523E-01 -0.682128E-02 0.733433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.109405E-02 0.609510E-03 -0.369846E-01 + atom # 216 + Hellmann-Feynman : 0.782081E-01 -0.451009E-01 0.518244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118235E-04 -0.646190E-05 0.110230E-03 + Hartree pot. SCF incomplete : -0.800197E-06 -0.463248E-06 -0.989378E-05 + Pulay + GGA : -0.780722E-01 0.450340E-01 -0.517977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.146946E-03 -0.737978E-04 0.366937E-03 + atom # 217 + Hellmann-Feynman : -0.809338E-02 0.225604E-02 0.458406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554081E-05 0.449270E-05 0.207486E-03 + Hartree pot. SCF incomplete : 0.637739E-06 -0.728191E-06 -0.871937E-06 + Pulay + GGA : 0.806534E-02 -0.231858E-02 -0.458155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.329357E-04 -0.587749E-04 0.458149E-03 + atom # 218 + Hellmann-Feynman : -0.997542E-01 0.576534E-01 -0.465304E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110859E-04 -0.623179E-05 -0.113257E-03 + Hartree pot. SCF incomplete : 0.214006E-06 -0.224620E-06 -0.394398E-06 + Pulay + GGA : 0.996697E-01 -0.575969E-01 0.464869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.732036E-04 0.500821E-04 -0.548637E-03 + atom # 219 + Hellmann-Feynman : 0.164485E-01 -0.949723E-02 0.663075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224084E-04 -0.118768E-04 0.315710E-03 + Hartree pot. SCF incomplete : -0.214317E-04 0.436318E-05 -0.174270E-04 + Pulay + GGA : -0.165301E-01 0.957155E-02 -0.664618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.805533E-04 0.668093E-04 -0.124484E-02 + atom # 220 + Hellmann-Feynman : 0.731786E-01 0.572296E-01 -0.532080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133761E-06 0.109827E-04 -0.260325E-03 + Hartree pot. SCF incomplete : 0.547896E-05 0.108717E-06 0.361026E-05 + Pulay + GGA : -0.729180E-01 -0.570746E-01 0.531778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.266181E-03 0.166106E-03 -0.558704E-03 + atom # 221 + Hellmann-Feynman : -0.337244E-01 0.195291E-01 0.170908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.712021E-05 -0.547408E-05 -0.142039E-03 + Hartree pot. SCF incomplete : 0.179875E-05 0.644988E-06 -0.104686E-04 + Pulay + GGA : 0.338625E-01 -0.195894E-01 -0.170643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.147017E-03 -0.651834E-04 0.112919E-03 + atom # 222 + Hellmann-Feynman : 0.107475E-01 -0.642534E-02 -0.143523E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116427E-03 0.107032E-03 0.548240E-02 + Hartree pot. SCF incomplete : 0.183128E-05 -0.530680E-05 -0.370240E-06 + Pulay + GGA : -0.104030E-01 0.621606E-02 0.144347E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.229896E-03 -0.107558E-03 0.878321E-01 + atom # 223 + Hellmann-Feynman : -0.401921E-01 -0.914045E-01 0.242325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438259E-04 -0.743445E-04 0.205811E-02 + Hartree pot. SCF incomplete : 0.336494E-04 0.512263E-06 -0.462056E-06 + Pulay + GGA : 0.404157E-01 0.921033E-01 -0.248126E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.213387E-03 0.625031E-03 -0.374313E-02 + atom # 224 + Hellmann-Feynman : 0.406518E-01 -0.235938E-01 -0.175562E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.553492E-03 0.331736E-03 -0.661892E-02 + Hartree pot. SCF incomplete : 0.100760E-04 -0.104413E-04 -0.250091E-04 + Pulay + GGA : -0.394736E-01 0.229139E-01 0.181958E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.634856E-03 -0.358611E-03 0.573206E-01 + atom # 225 + Hellmann-Feynman : 0.222158E-04 -0.251230E-01 0.193089E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326999E-08 -0.267201E-04 0.552653E-02 + Hartree pot. SCF incomplete : -0.470467E-08 -0.233664E-05 0.333313E-06 + Pulay + GGA : -0.210452E-04 0.241208E-01 -0.193757E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.116260E-05 -0.103133E-02 -0.115800E-02 + atom # 226 + Hellmann-Feynman : -0.204163E+00 -0.117808E+00 0.141944E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159923E-03 0.510818E-04 -0.345800E-02 + Hartree pot. SCF incomplete : -0.305836E-05 -0.212126E-05 0.656656E-05 + Pulay + GGA : 0.197737E+00 0.114090E+00 -0.142642E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.626860E-02 -0.366917E-02 -0.731863E-01 + atom # 227 + Hellmann-Feynman : -0.300589E-04 0.206252E+00 -0.133579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.635714E-08 0.326165E-04 -0.383505E-04 + Hartree pot. SCF incomplete : 0.595159E-08 -0.290218E-06 -0.116633E-04 + Pulay + GGA : 0.301268E-04 -0.206178E+00 0.133639E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.674707E-07 0.106665E-03 0.105442E-04 + atom # 228 + Hellmann-Feynman : 0.135558E-04 -0.182736E-04 -0.313193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164888E-08 0.153320E-06 -0.148693E-02 + Hartree pot. SCF incomplete : 0.208222E-08 0.169331E-06 0.602816E-05 + Pulay + GGA : -0.130877E-04 -0.261324E-04 0.281969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.471854E-06 -0.440833E-04 -0.327055E-01 + atom # 229 + Hellmann-Feynman : 0.318048E-01 0.183445E-01 -0.735289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294329E-05 -0.756910E-06 -0.837959E-04 + Hartree pot. SCF incomplete : -0.204389E-05 -0.144768E-05 0.364678E-05 + Pulay + GGA : -0.320132E-01 -0.184897E-01 0.701569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.213310E-03 -0.147388E-03 -0.338004E-01 + atom # 230 + Hellmann-Feynman : 0.477459E-07 0.903193E-01 0.518349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430587E-08 0.130759E-04 0.110019E-03 + Hartree pot. SCF incomplete : -0.765197E-08 -0.432695E-06 -0.700805E-05 + Pulay + GGA : -0.394737E-06 -0.901549E-01 -0.518087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.358949E-06 0.177004E-03 0.364833E-03 + atom # 231 + Hellmann-Feynman : -0.201551E-05 0.146590E-04 0.497987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131940E-07 0.480288E-06 0.226054E-03 + Hartree pot. SCF incomplete : -0.752723E-08 0.776070E-07 -0.405302E-06 + Pulay + GGA : 0.257404E-05 -0.116140E-04 -0.497393E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.537813E-06 0.360291E-05 0.820415E-03 + atom # 232 + Hellmann-Feynman : 0.106706E+00 0.616621E-01 -0.432515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427922E-05 -0.256634E-05 -0.107427E-03 + Hartree pot. SCF incomplete : 0.115632E-05 0.961489E-06 0.644667E-06 + Pulay + GGA : -0.106422E+00 -0.614930E-01 0.432537E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.281594E-03 0.167516E-03 -0.847334E-04 + atom # 233 + Hellmann-Feynman : -0.919407E-05 0.189645E-01 0.663116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131839E-07 0.273049E-04 0.315526E-03 + Hartree pot. SCF incomplete : -0.949099E-07 -0.124359E-04 -0.935533E-06 + Pulay + GGA : 0.120818E-04 -0.190476E-01 -0.664659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.277967E-05 -0.682458E-04 -0.122765E-02 + atom # 234 + Hellmann-Feynman : -0.111157E-04 0.408350E-05 -0.576469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.609521E-08 -0.647304E-06 -0.266991E-03 + Hartree pot. SCF incomplete : 0.760121E-09 0.228653E-05 -0.351866E-05 + Pulay + GGA : 0.985432E-05 0.285251E-05 0.576021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.126675E-05 0.857523E-05 -0.718282E-03 + atom # 235 + Hellmann-Feynman : 0.155760E+00 0.901161E-01 0.175984E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186930E-04 0.103307E-04 -0.160478E-03 + Hartree pot. SCF incomplete : 0.329624E-05 -0.600585E-05 0.268727E-05 + Pulay + GGA : -0.155967E+00 -0.902152E-01 -0.176736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.184629E-03 -0.947300E-04 -0.909742E-03 + atom # 236 + Hellmann-Feynman : -0.598416E-04 0.124421E-01 -0.143521E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706247E-06 -0.937723E-04 0.548472E-02 + Hartree pot. SCF incomplete : -0.850016E-08 -0.257001E-05 -0.498486E-05 + Pulay + GGA : 0.407769E-04 -0.120288E-01 0.144345E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.197794E-04 0.316943E-03 0.878551E-01 + atom # 237 + Hellmann-Feynman : 0.318617E-04 -0.531711E-04 0.203767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120737E-06 0.831727E-06 0.195092E-02 + Hartree pot. SCF incomplete : 0.249461E-07 0.612986E-05 0.110280E-05 + Pulay + GGA : -0.297220E-04 0.796620E-04 -0.209981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.204397E-05 0.334525E-04 -0.426185E-02 + atom # 238 + Hellmann-Feynman : 0.487028E-01 0.278939E-01 -0.186609E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146150E-04 0.718835E-05 -0.643478E-02 + Hartree pot. SCF incomplete : -0.924078E-05 -0.234673E-05 0.213960E-05 + Pulay + GGA : -0.489329E-01 -0.280687E-01 0.192933E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.254012E-03 -0.170021E-03 0.568048E-01 + atom # 239 + Hellmann-Feynman : 0.144263E-01 -0.118845E-01 0.192119E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133800E-03 -0.192445E-03 0.531988E-02 + Hartree pot. SCF incomplete : 0.118341E-05 0.698006E-06 -0.747703E-06 + Pulay + GGA : -0.141398E-01 0.121313E-01 -0.192970E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.153931E-03 0.550285E-04 -0.318744E-02 + atom # 240 + Hellmann-Feynman : 0.121413E-05 -0.570833E-01 0.142768E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144847E-07 0.193691E-03 -0.298104E-02 + Hartree pot. SCF incomplete : 0.875277E-08 0.184537E-05 0.748878E-05 + Pulay + GGA : -0.112400E-05 0.551509E-01 -0.143442E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.843954E-07 -0.173688E-02 -0.704015E-01 + atom # 241 + Hellmann-Feynman : -0.493850E-01 -0.432725E-01 -0.127315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426409E-06 -0.113859E-04 -0.385403E-04 + Hartree pot. SCF incomplete : -0.195402E-06 0.119835E-06 -0.863203E-05 + Pulay + GGA : 0.492751E-01 0.432181E-01 0.127188E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.109609E-03 -0.656316E-04 -0.174223E-03 + atom # 242 + Hellmann-Feynman : 0.240479E-01 -0.687983E-01 -0.158645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.654126E-05 0.148019E-05 -0.151571E-02 + Hartree pot. SCF incomplete : -0.487712E-06 0.710530E-06 0.294010E-05 + Pulay + GGA : -0.239964E-01 0.661129E-01 0.131879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.575245E-04 -0.268320E-02 -0.282788E-01 + atom # 243 + Hellmann-Feynman : 0.148820E-04 -0.147570E-01 -0.770349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255320E-08 0.502156E-05 -0.580556E-04 + Hartree pot. SCF incomplete : -0.378239E-08 -0.484955E-06 0.474142E-05 + Pulay + GGA : -0.136377E-04 0.134698E-01 0.733422E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.123790E-05 -0.128262E-02 -0.369800E-01 + atom # 244 + Hellmann-Feynman : -0.267557E-02 -0.359193E-01 0.534731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185268E-04 -0.564029E-05 0.857962E-04 + Hartree pot. SCF incomplete : 0.787825E-06 -0.982829E-06 -0.741884E-05 + Pulay + GGA : 0.264685E-02 0.360063E-01 -0.534605E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.940947E-05 0.804229E-04 0.204539E-03 + atom # 245 + Hellmann-Feynman : -0.222361E-02 -0.810269E-02 0.458444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886815E-06 -0.626553E-05 0.207316E-03 + Hartree pot. SCF incomplete : -0.202546E-06 0.745410E-06 0.394610E-06 + Pulay + GGA : 0.214836E-02 0.811704E-02 -0.458198E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.745664E-04 0.883326E-05 0.454406E-03 + atom # 246 + Hellmann-Feynman : 0.119520E-04 -0.115185E+00 -0.465340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117119E-07 0.125497E-04 -0.113886E-03 + Hartree pot. SCF incomplete : -0.473212E-07 0.566799E-06 -0.292210E-05 + Pulay + GGA : -0.133994E-04 0.115093E+00 0.464906E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.148299E-05 -0.784520E-04 -0.550654E-03 + atom # 247 + Hellmann-Feynman : -0.126957E+00 -0.705977E-02 0.605833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.734805E-05 0.375539E-05 0.271749E-03 + Hartree pot. SCF incomplete : -0.154521E-05 -0.546837E-05 -0.862044E-05 + Pulay + GGA : 0.126937E+00 0.730977E-02 -0.606298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.285169E-04 0.248288E-03 -0.201535E-03 + atom # 248 + Hellmann-Feynman : 0.860351E-01 0.348497E-01 -0.532102E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100609E-04 -0.610895E-05 -0.261355E-03 + Hartree pot. SCF incomplete : 0.128155E-05 0.461889E-05 -0.115844E-05 + Pulay + GGA : -0.857935E-01 -0.346832E-01 0.531806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.252914E-03 0.164955E-03 -0.558307E-03 + atom # 249 + Hellmann-Feynman : 0.657859E-05 -0.389667E-01 0.170835E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294023E-07 0.848971E-05 -0.142797E-03 + Hartree pot. SCF incomplete : 0.298601E-07 0.683828E-05 -0.915166E-05 + Pulay + GGA : -0.550661E-05 0.391286E-01 -0.170556E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.107244E-05 0.177202E-03 0.127374E-03 + atom # 250 + Hellmann-Feynman : -0.110591E+00 0.361203E-01 -0.141879E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287209E-04 0.120100E-03 0.646142E-02 + Hartree pot. SCF incomplete : 0.619748E-05 0.691712E-05 0.753262E-05 + Pulay + GGA : 0.110416E+00 -0.357674E-01 0.142690E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.139672E-03 0.479935E-03 0.876013E-01 + atom # 251 + Hellmann-Feynman : -0.992752E-01 0.109594E-01 0.242453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.882029E-04 0.179056E-05 0.205828E-02 + Hartree pot. SCF incomplete : 0.397551E-05 -0.455973E-05 -0.409199E-05 + Pulay + GGA : 0.999984E-01 -0.110642E-01 -0.248262E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.639027E-03 -0.107617E-03 -0.375457E-02 + atom # 252 + Hellmann-Feynman : 0.593489E-04 0.467875E-01 -0.175581E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.870107E-06 -0.621777E-03 -0.661704E-02 + Hartree pot. SCF incomplete : 0.357336E-08 -0.109787E-04 0.159124E-05 + Pulay + GGA : -0.169580E-04 -0.454615E-01 0.181972E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.432646E-04 0.693209E-03 0.572921E-01 + atom # 253 + Hellmann-Feynman : 0.199067E-05 -0.645748E-01 0.201130E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.906594E-08 -0.167967E-03 0.539307E-02 + Hartree pot. SCF incomplete : -0.294592E-08 -0.112354E-05 -0.434820E-06 + Pulay + GGA : -0.275540E-05 0.621928E-01 -0.201669E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.776743E-06 -0.255111E-02 0.121685E-05 + atom # 254 + Hellmann-Feynman : -0.160938E+00 0.411702E-02 0.142212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348491E-03 -0.715490E-04 -0.269109E-02 + Hartree pot. SCF incomplete : -0.185518E-05 -0.560796E-06 0.717202E-05 + Pulay + GGA : 0.155559E+00 -0.338839E-02 -0.142924E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.503199E-02 0.656530E-03 -0.738503E-01 + atom # 255 + Hellmann-Feynman : -0.184036E-04 -0.607098E-01 -0.168152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527578E-08 -0.423929E-05 -0.421593E-04 + Hartree pot. SCF incomplete : 0.142451E-07 0.473415E-06 -0.816398E-05 + Pulay + GGA : 0.181963E-04 0.605176E-01 0.167723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.187778E-06 -0.195962E-03 -0.480119E-03 + atom # 256 + Hellmann-Feynman : -0.467838E-06 0.367921E-01 -0.192603E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.558705E-08 0.693693E-06 -0.148345E-02 + Hartree pot. SCF incomplete : 0.166329E-07 0.311603E-06 0.271557E-05 + Pulay + GGA : -0.108689E-06 -0.341797E-01 0.165105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.554307E-06 0.261341E-02 -0.289781E-01 + atom # 257 + Hellmann-Feynman : -0.315845E-03 -0.312679E-01 -0.647106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236597E-05 -0.152798E-05 -0.934265E-04 + Hartree pot. SCF incomplete : -0.417077E-06 0.212686E-06 0.410074E-05 + Pulay + GGA : 0.289040E-03 0.302295E-01 0.615970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : -0.295879E-04 -0.103976E-02 -0.312251E-01 + atom # 258 + Hellmann-Feynman : -0.356116E-06 -0.631415E-01 0.413004E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424636E-08 -0.175516E-04 0.631436E-04 + Hartree pot. SCF incomplete : 0.648074E-09 0.133603E-05 -0.659225E-05 + Pulay + GGA : 0.274666E-06 0.631511E-01 -0.413696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.850484E-07 -0.661530E-05 -0.635729E-03 + atom # 259 + Hellmann-Feynman : 0.978770E-05 0.286324E-01 0.455080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.978326E-08 0.900690E-05 0.202048E-03 + Hartree pot. SCF incomplete : 0.162762E-07 0.150297E-06 0.935289E-06 + Pulay + GGA : -0.103834E-04 -0.286320E-01 -0.455197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.589190E-06 0.954755E-05 0.862365E-04 + atom # 260 + Hellmann-Feynman : 0.610123E-01 -0.318752E-01 -0.414716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214168E-05 -0.176901E-05 -0.118599E-03 + Hartree pot. SCF incomplete : 0.602737E-07 -0.259993E-06 -0.371890E-05 + Pulay + GGA : -0.609038E-01 0.318059E-01 0.413851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.110699E-03 -0.712752E-04 -0.987078E-03 + atom # 261 + Hellmann-Feynman : -0.308961E-06 0.339925E-02 0.578183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302097E-08 -0.177535E-04 0.371812E-03 + Hartree pot. SCF incomplete : 0.129234E-07 0.890810E-05 -0.518637E-05 + Pulay + GGA : 0.312506E-05 -0.307848E-02 -0.579276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.283205E-05 0.311933E-03 -0.726138E-03 + atom # 262 + Hellmann-Feynman : 0.220887E-04 -0.490994E-01 -0.460036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.580186E-08 -0.195626E-04 -0.279419E-03 + Hartree pot. SCF incomplete : -0.127490E-07 -0.141716E-05 0.586173E-05 + Pulay + GGA : -0.230118E-04 0.493205E-01 0.459772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.930031E-06 0.200069E-03 -0.538109E-03 + atom # 263 + Hellmann-Feynman : 0.285475E-01 -0.171245E-01 0.209706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244705E-05 -0.208579E-04 -0.156383E-03 + Hartree pot. SCF incomplete : -0.189445E-05 -0.321941E-05 -0.849248E-05 + Pulay + GGA : -0.285018E-01 0.173562E-01 -0.209693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.413737E-04 0.207696E-03 -0.151239E-03 + atom # 264 + Hellmann-Feynman : -0.441245E-04 -0.130049E+00 -0.142438E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178737E-06 -0.196111E-03 0.629357E-02 + Hartree pot. SCF incomplete : 0.144003E-06 -0.121957E-04 0.515955E-05 + Pulay + GGA : -0.521753E-05 0.130717E+00 0.143253E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.490193E-04 0.459456E-03 0.877302E-01 + atom # 265 + Hellmann-Feynman : 0.124170E-04 -0.296311E-01 0.193873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114779E-06 0.485939E-04 0.200662E-02 + Hartree pot. SCF incomplete : 0.445796E-07 -0.355133E-06 -0.496186E-05 + Pulay + GGA : -0.116752E-04 0.302454E-01 -0.198723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.671640E-06 0.662478E-03 -0.284860E-02 + atom # 266 + Hellmann-Feynman : -0.173998E-01 -0.116404E-01 -0.189694E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104349E-03 -0.886213E-03 -0.659796E-02 + Hartree pot. SCF incomplete : 0.227341E-05 0.618362E-05 0.425552E-05 + Pulay + GGA : 0.177896E-01 0.132581E-01 0.196188E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.496479E-03 0.737695E-03 0.583453E-01 + atom # 267 + Hellmann-Feynman : -0.698624E-02 -0.392746E-02 0.181934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137253E-03 -0.979553E-04 0.544303E-02 + Hartree pot. SCF incomplete : 0.137642E-05 0.126703E-05 0.189084E-05 + Pulay + GGA : 0.804038E-02 0.453422E-02 -0.182902E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.918263E-03 0.510067E-03 -0.423808E-02 + atom # 268 + Hellmann-Feynman : 0.949001E-06 -0.316592E-01 0.144332E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.526252E-07 -0.274474E-03 -0.295720E-02 + Hartree pot. SCF incomplete : 0.146885E-08 0.194695E-05 0.442438E-05 + Pulay + GGA : -0.119226E-05 0.313264E-01 -0.144948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.294414E-06 -0.605359E-03 -0.645104E-01 + atom # 269 + Hellmann-Feynman : 0.215190E-03 0.133962E-03 -0.139960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273742E-05 0.204318E-05 -0.304540E-04 + Hartree pot. SCF incomplete : -0.590803E-06 -0.121502E-05 -0.103228E-04 + Pulay + GGA : -0.251150E-03 -0.151686E-03 0.139440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.338140E-04 -0.168958E-04 -0.561129E-03 + atom # 270 + Hellmann-Feynman : 0.449116E-01 -0.355334E-01 -0.240467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114232E-04 -0.156472E-04 -0.148855E-02 + Hartree pot. SCF incomplete : -0.242026E-06 -0.112303E-06 0.315474E-05 + Pulay + GGA : -0.425210E-01 0.343117E-01 0.210392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.237897E-02 -0.123753E-02 -0.315602E-01 + atom # 271 + Hellmann-Feynman : 0.119834E-05 -0.631864E-01 -0.625080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.854837E-08 0.270642E-05 -0.107255E-03 + Hartree pot. SCF incomplete : -0.176639E-07 0.147205E-05 0.343964E-05 + Pulay + GGA : -0.193134E-05 0.620693E-01 0.594876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.759212E-06 -0.111293E-02 -0.303077E-01 + atom # 272 + Hellmann-Feynman : -0.813656E-01 -0.469003E-01 0.428202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.824496E-05 -0.519669E-05 0.689416E-04 + Hartree pot. SCF incomplete : -0.388792E-07 0.290639E-06 -0.890810E-05 + Pulay + GGA : 0.813213E-01 0.468849E-01 -0.428996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.525146E-04 -0.203601E-04 -0.734143E-03 + atom # 273 + Hellmann-Feynman : -0.274553E-05 -0.425837E-01 0.463310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.944020E-05 -0.134362E-04 0.185211E-03 + Hartree pot. SCF incomplete : -0.336976E-07 -0.248787E-06 0.494757E-06 + Pulay + GGA : -0.182491E-04 0.425124E-01 -0.463839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.304685E-04 -0.849853E-04 -0.342374E-03 + atom # 274 + Hellmann-Feynman : -0.257864E-04 -0.171975E-01 -0.384379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118807E-08 0.105307E-04 -0.121870E-03 + Hartree pot. SCF incomplete : 0.161008E-08 -0.193082E-05 -0.194836E-05 + Pulay + GGA : 0.257727E-04 0.172119E-01 0.383024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.133049E-07 0.230050E-04 -0.147911E-02 + atom # 275 + Hellmann-Feynman : 0.829234E-02 0.471299E-02 0.620732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493723E-05 -0.730007E-06 0.365222E-03 + Hartree pot. SCF incomplete : 0.858315E-05 0.948356E-06 -0.773205E-05 + Pulay + GGA : -0.824526E-02 -0.467574E-02 -0.622235E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.507245E-04 0.374694E-04 -0.114512E-02 + atom # 276 + Hellmann-Feynman : 0.348660E-02 -0.273335E-01 -0.418650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128650E-04 0.737276E-05 -0.229650E-03 + Hartree pot. SCF incomplete : 0.141963E-05 -0.321575E-05 -0.145534E-05 + Pulay + GGA : -0.333603E-02 0.274226E-01 0.417776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.139124E-03 0.932187E-04 -0.110587E-02 + atom # 277 + Hellmann-Feynman : -0.809607E-05 -0.247017E-01 0.131715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813516E-08 0.129923E-04 -0.134719E-03 + Hartree pot. SCF incomplete : -0.945615E-08 0.379359E-05 0.160075E-05 + Pulay + GGA : 0.987148E-05 0.247698E-01 -0.132622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.175781E-05 0.848634E-04 -0.104022E-02 + atom # 278 + Hellmann-Feynman : -0.812634E-01 -0.470333E-01 -0.144310E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397830E-03 -0.191022E-03 0.582144E-02 + Hartree pot. SCF incomplete : -0.481140E-05 0.884319E-05 -0.635639E-05 + Pulay + GGA : 0.812059E-01 0.470426E-01 0.145126E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.460176E-03 -0.172931E-03 0.874083E-01 + atom # 279 + Hellmann-Feynman : -0.592356E-01 -0.350067E-01 0.244160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497196E-04 0.221881E-04 0.204066E-02 + Hartree pot. SCF incomplete : 0.320516E-05 0.483876E-05 -0.444639E-05 + Pulay + GGA : 0.590090E-01 0.351630E-01 -0.249339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.273139E-03 0.183405E-03 -0.314299E-02 + atom # 280 + Hellmann-Feynman : 0.380967E-04 -0.114444E-01 -0.179940E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538434E-06 -0.209142E-03 -0.651963E-02 + Hartree pot. SCF incomplete : 0.144788E-06 0.152757E-04 -0.312729E-05 + Pulay + GGA : -0.630000E-05 0.116618E-01 0.186280E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.324799E-04 0.235507E-04 0.568748E-01 + atom # 281 + Hellmann-Feynman : -0.560579E-01 0.325398E-01 0.201127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129368E-03 0.559874E-04 0.539309E-02 + Hartree pot. SCF incomplete : -0.633651E-06 0.548634E-06 -0.423646E-06 + Pulay + GGA : 0.539949E-01 -0.313538E-01 -0.201666E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.219296E-02 0.124252E-02 -0.422242E-05 + atom # 282 + Hellmann-Feynman : -0.274646E-01 0.159145E-01 0.144333E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202425E-03 0.756587E-04 -0.295682E-02 + Hartree pot. SCF incomplete : 0.113574E-05 -0.570710E-06 0.475703E-05 + Pulay + GGA : 0.271761E-01 -0.157517E-01 -0.144948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.489854E-03 0.237819E-03 -0.645093E-01 + atom # 283 + Hellmann-Feynman : -0.526552E-01 0.303851E-01 -0.168151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407697E-05 0.329442E-05 -0.417839E-04 + Hartree pot. SCF incomplete : 0.676175E-06 -0.525529E-06 -0.878193E-05 + Pulay + GGA : 0.524880E-01 -0.302861E-01 0.167723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.170563E-03 0.101766E-03 -0.478318E-03 + atom # 284 + Hellmann-Feynman : -0.826733E-02 0.567199E-01 -0.240358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192827E-04 -0.192959E-05 -0.148853E-02 + Hartree pot. SCF incomplete : 0.465688E-06 -0.168123E-06 0.274690E-05 + Pulay + GGA : 0.844132E-02 -0.540984E-01 0.210285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.155177E-03 0.261931E-02 -0.315586E-01 + atom # 285 + Hellmann-Feynman : -0.546881E-01 0.315665E-01 -0.625044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185242E-05 -0.147790E-06 -0.107129E-03 + Hartree pot. SCF incomplete : 0.101427E-05 -0.650002E-06 0.348949E-05 + Pulay + GGA : 0.537444E-01 -0.310471E-01 0.594839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.940798E-03 0.518584E-03 -0.303086E-01 + atom # 286 + Hellmann-Feynman : -0.547829E-01 0.316922E-01 0.413073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152604E-04 0.859223E-05 0.634236E-04 + Hartree pot. SCF incomplete : 0.174719E-05 -0.403960E-06 -0.110428E-04 + Pulay + GGA : 0.547844E-01 -0.316749E-01 -0.413766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.120111E-04 0.254893E-04 -0.640400E-03 + atom # 287 + Hellmann-Feynman : -0.368592E-01 0.213758E-01 0.463259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163397E-04 -0.114239E-05 0.185210E-03 + Hartree pot. SCF incomplete : -0.264644E-06 -0.354759E-08 0.403811E-07 + Pulay + GGA : 0.367811E-01 -0.213458E-01 -0.463785E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.946710E-04 0.287884E-04 -0.340926E-03 + atom # 288 + Hellmann-Feynman : -0.149387E-01 0.863750E-02 -0.384410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.956270E-05 -0.566181E-05 -0.121880E-03 + Hartree pot. SCF incomplete : -0.209515E-05 0.293756E-06 -0.277631E-07 + Pulay + GGA : 0.149435E-01 -0.862818E-02 0.383052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.122433E-04 0.395482E-05 -0.148048E-02 + atom # 289 + Hellmann-Feynman : 0.304889E-02 -0.179483E-02 0.578120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179957E-04 0.107484E-04 0.370482E-03 + Hartree pot. SCF incomplete : -0.131550E-04 0.115483E-04 0.193292E-04 + Pulay + GGA : -0.275868E-02 0.162976E-02 -0.579235E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.259059E-03 -0.142774E-03 -0.725208E-03 + atom # 290 + Hellmann-Feynman : -0.219148E-01 0.167587E-01 -0.418700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318398E-06 -0.160323E-04 -0.229770E-03 + Hartree pot. SCF incomplete : -0.148792E-05 0.157843E-05 0.690747E-05 + Pulay + GGA : 0.220573E-01 -0.166567E-01 0.417814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.141262E-03 0.875575E-04 -0.110919E-02 + atom # 291 + Hellmann-Feynman : -0.214424E-01 0.122560E-01 0.131701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107715E-04 -0.699787E-05 -0.134974E-03 + Hartree pot. SCF incomplete : 0.126130E-05 0.310909E-05 0.183618E-05 + Pulay + GGA : 0.214972E-01 -0.122737E-01 -0.132614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.668458E-04 -0.215170E-04 -0.104599E-02 + atom # 292 + Hellmann-Feynman : -0.112515E+00 0.649177E-01 -0.142440E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204025E-03 0.159356E-03 0.628674E-02 + Hartree pot. SCF incomplete : -0.851679E-05 0.193499E-05 0.117607E-04 + Pulay + GGA : 0.113039E+00 -0.652365E-01 0.143254E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.311158E-03 -0.157434E-03 0.876910E-01 + atom # 293 + Hellmann-Feynman : -0.596550E-01 -0.340832E-01 0.244110E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.949192E-05 -0.501911E-04 0.204042E-02 + Hartree pot. SCF incomplete : -0.102731E-04 0.307581E-04 -0.206825E-05 + Pulay + GGA : 0.596757E-01 0.337943E-01 -0.249291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : 0.895576E-06 -0.308302E-03 -0.314240E-02 + atom # 294 + Hellmann-Feynman : -0.962692E-02 0.527060E-02 -0.179939E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196227E-03 0.130478E-03 -0.651925E-02 + Hartree pot. SCF incomplete : 0.237976E-04 -0.279047E-05 0.118644E-04 + Pulay + GGA : 0.984483E-02 -0.543460E-02 0.186278E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.454804E-04 -0.363146E-04 0.568828E-01 + atom # 295 + Hellmann-Feynman : -0.176603E-01 -0.629811E-02 0.192138E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837055E-04 0.183580E-03 0.531942E-02 + Hartree pot. SCF incomplete : 0.450930E-06 -0.119725E-05 -0.473924E-06 + Pulay + GGA : 0.177314E-01 0.592391E-02 -0.192988E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.121704E-04 -0.191822E-03 -0.317876E-02 + atom # 296 + Hellmann-Feynman : -0.769301E-01 -0.141262E+00 0.142211E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147870E-03 0.276091E-03 -0.269129E-02 + Hartree pot. SCF incomplete : -0.129866E-05 -0.151547E-05 0.732669E-05 + Pulay + GGA : 0.748725E-01 0.136237E+00 -0.142923E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.191104E-02 -0.475099E-02 -0.738514E-01 + atom # 297 + Hellmann-Feynman : -0.127269E-01 0.643520E-01 -0.127232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107583E-04 0.643502E-05 -0.381286E-04 + Hartree pot. SCF incomplete : -0.101040E-06 0.778171E-06 -0.936072E-05 + Pulay + GGA : 0.127368E-01 -0.642285E-01 0.127108E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.964548E-06 0.130731E-03 -0.172098E-03 + atom # 298 + Hellmann-Feynman : 0.318835E-01 -0.184076E-01 -0.192613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436085E-06 -0.150227E-06 -0.148350E-02 + Hartree pot. SCF incomplete : 0.415295E-06 -0.162304E-06 0.236105E-05 + Pulay + GGA : -0.295845E-01 0.170350E-01 0.165114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.229986E-02 -0.137295E-02 -0.289806E-01 + atom # 299 + Hellmann-Feynman : -0.271857E-01 0.153703E-01 -0.647177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298329E-05 0.194455E-06 -0.931246E-04 + Hartree pot. SCF incomplete : -0.359697E-06 -0.372887E-06 0.461608E-05 + Pulay + GGA : 0.262953E-01 -0.149097E-01 0.616034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.893729E-03 0.460373E-03 -0.312310E-01 + atom # 300 + Hellmann-Feynman : -0.297626E-01 0.202645E-01 0.534719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134956E-04 -0.135221E-04 0.865997E-04 + Hartree pot. SCF incomplete : -0.666514E-06 -0.226248E-06 -0.119906E-04 + Pulay + GGA : 0.298478E-01 -0.202668E-01 -0.534583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.710438E-04 -0.160565E-04 0.210966E-03 + atom # 301 + Hellmann-Feynman : 0.248658E-01 -0.142939E-01 0.454997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.787708E-05 -0.393778E-05 0.201463E-03 + Hartree pot. SCF incomplete : -0.271070E-07 -0.339405E-06 0.336023E-06 + Pulay + GGA : -0.248690E-01 0.143031E-01 -0.455107E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.466983E-05 0.487127E-05 0.921439E-04 + atom # 302 + Hellmann-Feynman : 0.288496E-02 0.687546E-01 -0.414691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183991E-06 0.288949E-05 -0.117712E-03 + Hartree pot. SCF incomplete : -0.517608E-06 -0.198612E-06 -0.489155E-06 + Pulay + GGA : -0.289292E-02 -0.686128E-01 0.413825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.866226E-05 0.144501E-03 -0.983942E-03 + atom # 303 + Hellmann-Feynman : 0.573594E-01 0.113352E+00 0.605832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463197E-05 0.462433E-05 0.271252E-03 + Hartree pot. SCF incomplete : -0.771063E-06 -0.224739E-04 0.158734E-04 + Pulay + GGA : -0.571309E-01 -0.113400E+00 -0.606335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.232430E-03 -0.657663E-04 -0.215804E-03 + atom # 304 + Hellmann-Feynman : -0.425158E-01 0.246724E-01 -0.460096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163272E-04 0.846706E-05 -0.279713E-03 + Hartree pot. SCF incomplete : -0.382949E-06 0.306921E-06 0.116535E-04 + Pulay + GGA : 0.426961E-01 -0.247524E-01 0.459827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.163583E-03 -0.713003E-04 -0.537178E-03 + atom # 305 + Hellmann-Feynman : -0.685452E-03 0.332729E-01 0.209770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194023E-04 0.706613E-05 -0.156158E-03 + Hartree pot. SCF incomplete : -0.188675E-05 0.531756E-06 -0.996085E-05 + Pulay + GGA : 0.904440E-03 -0.333135E-01 -0.209770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.197699E-03 -0.329694E-04 -0.165480E-03 + atom # 306 + Hellmann-Feynman : 0.866166E-01 0.775582E-01 -0.141878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514153E-04 -0.315377E-04 0.644792E-02 + Hartree pot. SCF incomplete : 0.638384E-07 -0.543413E-05 0.127656E-04 + Pulay + GGA : -0.862749E-01 -0.776257E-01 0.142689E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.393195E-03 -0.104539E-03 0.875562E-01 + atom # 307 + Hellmann-Feynman : -0.255985E-01 0.146684E-01 0.193710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388920E-04 -0.223115E-04 0.200525E-02 + Hartree pot. SCF incomplete : 0.871009E-08 0.108764E-06 -0.410511E-06 + Pulay + GGA : 0.261322E-01 -0.149614E-01 -0.198558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.572608E-03 -0.315211E-03 -0.284323E-02 + atom # 308 + Hellmann-Feynman : -0.185414E-01 -0.955354E-02 -0.189680E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.726357E-03 0.558986E-03 -0.659927E-02 + Hartree pot. SCF incomplete : -0.974920E-05 -0.110390E-04 -0.251059E-04 + Pulay + GGA : 0.201718E-01 0.902082E-02 0.196180E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.894299E-03 0.152235E-04 0.583671E-01 + atom # 309 + Hellmann-Feynman : -0.164048E+00 -0.945239E-01 0.187476E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241013E-03 0.120211E-03 0.538394E-02 + Hartree pot. SCF incomplete : 0.261110E-06 0.511163E-07 0.191104E-05 + Pulay + GGA : 0.158441E+00 0.912868E-01 -0.188466E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.536546E-02 -0.311680E-02 -0.451318E-02 + atom # 310 + Hellmann-Feynman : -0.106816E+00 -0.893423E-01 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592945E-03 0.353479E-03 -0.195897E-02 + Hartree pot. SCF incomplete : 0.830816E-06 0.161672E-05 0.664912E-05 + Pulay + GGA : 0.103176E+00 0.851808E-01 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.304562E-02 -0.380640E-02 -0.674147E-01 + atom # 311 + Hellmann-Feynman : -0.185887E-01 -0.107483E-01 -0.133481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131163E-04 0.850519E-05 -0.460820E-04 + Hartree pot. SCF incomplete : 0.441836E-06 0.725942E-06 -0.102477E-04 + Pulay + GGA : 0.185635E-01 0.107330E-01 0.133294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.116703E-04 -0.606974E-05 -0.243429E-03 + atom # 312 + Hellmann-Feynman : -0.716525E-01 0.135784E-01 -0.158773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211206E-05 -0.617691E-05 -0.151567E-02 + Hartree pot. SCF incomplete : 0.563306E-06 0.296329E-06 0.270836E-05 + Pulay + GGA : 0.693326E-01 -0.123440E-01 0.132003E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.232145E-02 0.122846E-02 -0.282834E-01 + atom # 313 + Hellmann-Feynman : -0.583799E-01 -0.405716E-01 -0.679857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244096E-05 0.225740E-05 -0.772547E-04 + Hartree pot. SCF incomplete : -0.345504E-06 -0.243486E-06 0.293228E-05 + Pulay + GGA : 0.563781E-01 0.406932E-01 0.644391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.199961E-02 0.123602E-03 -0.355411E-01 + atom # 314 + Hellmann-Feynman : -0.655400E-01 -0.377474E-01 0.566863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875518E-05 0.507908E-05 0.958196E-04 + Hartree pot. SCF incomplete : 0.638646E-07 0.522599E-06 -0.962431E-05 + Pulay + GGA : 0.658230E-01 0.379158E-01 -0.566205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.291856E-03 0.174002E-03 0.743768E-03 + atom # 315 + Hellmann-Feynman : -0.598352E-02 0.602552E-02 0.458451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627704E-05 0.325049E-05 0.207461E-03 + Hartree pot. SCF incomplete : 0.421385E-06 -0.170107E-06 -0.256988E-06 + Pulay + GGA : 0.603100E-02 -0.596163E-02 -0.458202E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.416204E-04 0.669701E-04 0.455995E-03 + atom # 316 + Hellmann-Feynman : -0.511160E-02 -0.619091E-01 -0.453516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496273E-05 -0.804920E-06 -0.116202E-03 + Hartree pot. SCF incomplete : 0.561164E-06 0.510059E-06 -0.637814E-06 + Pulay + GGA : 0.531522E-02 0.620443E-01 0.453353E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.209146E-03 0.134911E-03 -0.279458E-03 + atom # 317 + Hellmann-Feynman : 0.939364E-01 0.542257E-01 0.704612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371500E-04 0.213272E-04 0.301732E-03 + Hartree pot. SCF incomplete : 0.485847E-05 0.739744E-05 -0.105706E-04 + Pulay + GGA : -0.950100E-01 -0.548325E-01 -0.707108E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.103157E-02 -0.578075E-03 -0.220516E-02 + atom # 318 + Hellmann-Feynman : -0.128947E-01 -0.918369E-01 -0.532134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.975175E-05 -0.630123E-05 -0.261089E-03 + Hartree pot. SCF incomplete : 0.181691E-05 -0.225671E-05 0.727610E-05 + Pulay + GGA : 0.129167E-01 0.915570E-01 0.531830E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.140063E-04 -0.288480E-03 -0.557645E-03 + atom # 319 + Hellmann-Feynman : 0.817563E-02 -0.113410E+00 0.138774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.628524E-05 -0.263440E-04 -0.141553E-03 + Hartree pot. SCF incomplete : 0.780381E-06 -0.768159E-06 -0.224973E-05 + Pulay + GGA : -0.837677E-02 0.112959E+00 -0.139810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.194067E-03 -0.477362E-03 -0.118007E-02 + atom # 320 + Hellmann-Feynman : 0.295094E-01 0.169618E-01 -0.141375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.699417E-05 0.426783E-04 0.666405E-02 + Hartree pot. SCF incomplete : 0.749891E-05 -0.685378E-05 -0.285809E-05 + Pulay + GGA : -0.299906E-01 -0.172247E-01 0.142182E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.466675E-03 -0.227151E-03 0.874236E-01 + atom # 321 + Hellmann-Feynman : 0.590435E-01 0.804463E-01 0.242394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.437357E-04 0.762001E-04 0.205821E-02 + Hartree pot. SCF incomplete : 0.123643E-04 -0.301725E-04 -0.154696E-05 + Pulay + GGA : -0.595197E-01 -0.809491E-01 -0.248199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.420039E-03 -0.456764E-03 -0.374796E-02 + atom # 322 + Hellmann-Feynman : 0.653532E-01 0.684420E-01 -0.211227E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129528E-02 0.399205E-03 -0.697694E-02 + Hartree pot. SCF incomplete : -0.100387E-05 0.186784E-04 0.116220E-04 + Pulay + GGA : -0.650169E-01 -0.694226E-01 0.217605E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.959930E-03 -0.562793E-03 0.568206E-01 + atom # 323 + Hellmann-Feynman : -0.144139E-01 -0.118905E-01 0.192120E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133745E-03 -0.192418E-03 0.531985E-02 + Hartree pot. SCF incomplete : -0.116771E-05 0.700797E-06 -0.733311E-06 + Pulay + GGA : 0.141272E-01 0.121369E-01 -0.192971E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.154140E-03 0.547320E-04 -0.318675E-02 + atom # 324 + Hellmann-Feynman : -0.130947E+00 -0.476333E-01 0.143746E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638224E-03 0.275100E-03 -0.195970E-02 + Hartree pot. SCF incomplete : 0.175428E-05 -0.334070E-06 0.658905E-05 + Pulay + GGA : 0.125528E+00 0.465556E-01 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477938E-02 -0.802970E-03 -0.674138E-01 + atom # 325 + Hellmann-Feynman : 0.493769E-01 -0.432638E-01 -0.127307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.416781E-06 -0.113816E-04 -0.385588E-04 + Hartree pot. SCF incomplete : 0.214136E-06 0.135970E-06 -0.862095E-05 + Pulay + GGA : -0.492676E-01 0.432098E-01 0.127181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.109110E-03 -0.652082E-04 -0.173342E-03 + atom # 326 + Hellmann-Feynman : -0.240274E-01 -0.688013E-01 -0.158664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.654126E-05 0.147884E-05 -0.151570E-02 + Hartree pot. SCF incomplete : 0.479021E-06 0.710090E-06 0.294483E-05 + Pulay + GGA : 0.239761E-01 0.661155E-01 0.131897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.573254E-04 -0.268361E-02 -0.282791E-01 + atom # 327 + Hellmann-Feynman : -0.644423E-01 -0.302891E-01 -0.679760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222110E-05 0.244159E-05 -0.773704E-04 + Hartree pot. SCF incomplete : 0.150257E-06 -0.249724E-06 0.275827E-05 + Pulay + GGA : 0.635644E-01 0.284600E-01 0.644301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.875540E-03 -0.182687E-02 -0.355331E-01 + atom # 328 + Hellmann-Feynman : 0.267754E-02 -0.359324E-01 0.534739E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185432E-04 -0.565031E-05 0.857784E-04 + Hartree pot. SCF incomplete : -0.790583E-06 -0.967429E-06 -0.740907E-05 + Pulay + GGA : -0.264974E-02 0.360196E-01 -0.534613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.846838E-05 0.805266E-04 0.204294E-03 + atom # 329 + Hellmann-Feynman : 0.224361E-02 -0.809289E-02 0.458454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896082E-06 -0.626277E-05 0.207331E-03 + Hartree pot. SCF incomplete : 0.209233E-06 0.769904E-06 0.364849E-06 + Pulay + GGA : -0.217005E-02 0.810720E-02 -0.458208E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.728660E-04 0.881850E-05 0.453656E-03 + atom # 330 + Hellmann-Feynman : -0.562650E-01 0.266029E-01 -0.453532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184369E-05 0.483376E-05 -0.116346E-03 + Hartree pot. SCF incomplete : 0.444942E-06 0.871051E-06 -0.208047E-05 + Pulay + GGA : 0.564785E-01 -0.264889E-01 0.453368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.215759E-03 0.119696E-03 -0.282446E-03 + atom # 331 + Hellmann-Feynman : 0.126944E+00 -0.705952E-02 0.605856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.741156E-05 0.379930E-05 0.271827E-03 + Hartree pot. SCF incomplete : 0.154022E-05 -0.541396E-05 -0.864192E-05 + Pulay + GGA : -0.126923E+00 0.730900E-02 -0.606324E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.297905E-04 0.247872E-03 -0.204763E-03 + atom # 332 + Hellmann-Feynman : -0.860139E-01 0.348712E-01 -0.532109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100758E-04 -0.609369E-05 -0.261385E-03 + Hartree pot. SCF incomplete : -0.125046E-05 0.462150E-05 -0.111451E-05 + Pulay + GGA : 0.857719E-01 -0.347052E-01 0.531814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.253324E-03 0.164598E-03 -0.557415E-03 + atom # 333 + Hellmann-Feynman : -0.942591E-01 0.638640E-01 0.138706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189584E-04 0.176853E-04 -0.142194E-03 + Hartree pot. SCF incomplete : 0.205137E-05 -0.377000E-05 -0.268781E-05 + Pulay + GGA : 0.937509E-01 -0.638044E-01 -0.139729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.525166E-03 0.735627E-04 -0.116766E-02 + atom # 334 + Hellmann-Feynman : 0.110449E+00 0.361345E-01 -0.141879E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294433E-04 0.120268E-03 0.646130E-02 + Hartree pot. SCF incomplete : -0.610480E-05 0.703508E-05 0.740279E-05 + Pulay + GGA : -0.110336E+00 -0.357951E-01 0.142690E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.776711E-04 0.466700E-03 0.875942E-01 + atom # 335 + Hellmann-Feynman : 0.992937E-01 0.109356E-01 0.242427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879473E-04 0.180250E-05 0.205828E-02 + Hartree pot. SCF incomplete : -0.392121E-05 -0.457034E-05 -0.414866E-05 + Pulay + GGA : -0.100013E+00 -0.110409E-01 -0.248235E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.635636E-03 -0.108100E-03 -0.375371E-02 + atom # 336 + Hellmann-Feynman : 0.921379E-01 0.221133E-01 -0.211214E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323457E-03 -0.129322E-02 -0.696119E-02 + Hartree pot. SCF incomplete : 0.529291E-05 -0.147208E-04 -0.295491E-05 + Pulay + GGA : -0.927625E-01 -0.213854E-01 0.217592E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.942849E-03 -0.580111E-03 0.568149E-01 + atom # 337 + Hellmann-Feynman : -0.821840E-01 -0.235471E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285084E-03 -0.262160E-03 0.522865E-02 + Hartree pot. SCF incomplete : -0.153867E-07 0.388291E-06 -0.126364E-05 + Pulay + GGA : 0.783581E-01 0.235184E-01 -0.191822E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.354085E-02 -0.290413E-03 -0.502665E-02 + atom # 338 + Hellmann-Feynman : -0.152154E+00 -0.229719E-01 0.144520E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705660E-03 -0.196896E-03 -0.119031E-02 + Hartree pot. SCF incomplete : 0.743843E-06 0.140322E-05 0.106207E-04 + Pulay + GGA : 0.145220E+00 0.224561E-01 -0.145136E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.622829E-02 -0.711321E-03 -0.627525E-01 + atom # 339 + Hellmann-Feynman : -0.281713E-02 -0.650531E-01 -0.180639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143599E-05 0.135817E-04 -0.557603E-04 + Hartree pot. SCF incomplete : -0.178117E-06 0.106901E-05 -0.840071E-05 + Pulay + GGA : 0.290717E-02 0.649893E-01 0.180223E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.912973E-04 -0.491475E-04 -0.480497E-03 + atom # 340 + Hellmann-Feynman : -0.565180E-01 -0.307342E-03 -0.209126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258336E-04 0.175120E-04 -0.150133E-02 + Hartree pot. SCF incomplete : -0.123712E-06 -0.577767E-06 0.228125E-05 + Pulay + GGA : 0.547626E-01 0.930464E-03 0.179018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.178133E-02 0.640056E-03 -0.316065E-01 + atom # 341 + Hellmann-Feynman : -0.535876E-01 -0.143517E-01 -0.655667E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241819E-04 0.124202E-04 -0.928571E-04 + Hartree pot. SCF incomplete : -0.234414E-06 0.879772E-06 0.258019E-05 + Pulay + GGA : 0.516761E-01 0.137009E-01 0.621665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.193593E-02 -0.637455E-03 -0.340929E-01 + atom # 342 + Hellmann-Feynman : -0.470875E-02 -0.527166E-01 0.430644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.529080E-05 0.655114E-05 0.114248E-03 + Hartree pot. SCF incomplete : 0.328037E-06 0.663880E-06 -0.836824E-05 + Pulay + GGA : 0.469928E-02 0.527589E-01 -0.430895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.385174E-05 0.495429E-04 -0.145036E-03 + atom # 343 + Hellmann-Feynman : 0.129263E-01 -0.721528E-02 0.446528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124108E-04 0.114398E-04 0.172573E-03 + Hartree pot. SCF incomplete : 0.620099E-06 0.301683E-06 -0.547037E-07 + Pulay + GGA : -0.127110E-01 0.722271E-02 -0.446627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.228394E-03 0.191702E-04 0.737394E-04 + atom # 344 + Hellmann-Feynman : 0.169865E-01 -0.682907E-01 -0.485467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.781663E-05 0.125497E-04 -0.118392E-03 + Hartree pot. SCF incomplete : 0.745463E-08 -0.576132E-06 -0.323766E-05 + Pulay + GGA : -0.167819E-01 0.682380E-01 0.485161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.212456E-03 -0.406834E-04 -0.427396E-03 + atom # 345 + Hellmann-Feynman : 0.742325E-01 -0.113211E-01 0.769683E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110464E-04 -0.166072E-04 0.254284E-03 + Hartree pot. SCF incomplete : 0.460555E-05 0.982182E-05 -0.581803E-05 + Pulay + GGA : -0.741575E-01 0.114539E-01 -0.769697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.685819E-04 0.125971E-03 0.234348E-03 + atom # 346 + Hellmann-Feynman : -0.542712E-01 -0.197143E-01 -0.486370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603100E-05 0.257593E-05 -0.227008E-03 + Hartree pot. SCF incomplete : -0.480352E-06 -0.115360E-05 0.265883E-05 + Pulay + GGA : 0.541832E-01 0.199559E-01 0.485914E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.824768E-04 0.242989E-03 -0.679799E-03 + atom # 347 + Hellmann-Feynman : 0.104755E-01 -0.335676E-01 0.169455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156994E-04 0.360265E-05 -0.181131E-03 + Hartree pot. SCF incomplete : -0.251117E-06 0.406483E-05 -0.478269E-05 + Pulay + GGA : -0.109918E-01 0.338011E-01 -0.169737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.532237E-03 0.241191E-03 -0.467647E-03 + atom # 348 + Hellmann-Feynman : 0.123599E+00 -0.608569E-01 -0.142047E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520575E-04 -0.155580E-02 0.913819E-02 + Hartree pot. SCF incomplete : 0.416124E-06 0.400214E-05 0.167383E-05 + Pulay + GGA : -0.123008E+00 0.623859E-01 0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.644084E-03 -0.228110E-04 0.875362E-01 + atom # 349 + Hellmann-Feynman : 0.205191E+00 0.453887E-02 0.274935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933577E-05 0.210256E-04 0.186082E-02 + Hartree pot. SCF incomplete : 0.468327E-05 -0.881017E-06 -0.558803E-05 + Pulay + GGA : -0.205103E+00 -0.425836E-02 -0.278461E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.825261E-04 0.300653E-03 -0.167148E-02 + atom # 350 + Hellmann-Feynman : 0.251432E+00 -0.338085E-01 -0.197920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.559178E-03 -0.198739E-02 -0.844353E-02 + Hartree pot. SCF incomplete : -0.100896E-05 0.128041E-04 -0.450694E-05 + Pulay + GGA : -0.251086E+00 0.357597E-01 0.204605E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.904204E-03 -0.234147E-04 0.584042E-01 + atom # 351 + Hellmann-Feynman : 0.700067E-02 -0.392525E-02 0.181935E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137194E-03 -0.979349E-04 0.544307E-02 + Hartree pot. SCF incomplete : -0.136430E-05 0.127460E-05 0.188028E-05 + Pulay + GGA : -0.805433E-02 0.453250E-02 -0.182903E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.917827E-03 0.510597E-03 -0.423728E-02 + atom # 352 + Hellmann-Feynman : -0.812762E-01 0.469848E-01 0.144507E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426560E-03 -0.286741E-03 -0.225860E-02 + Hartree pot. SCF incomplete : 0.649293E-07 0.303814E-06 0.872712E-05 + Pulay + GGA : 0.773062E-01 -0.446914E-01 -0.145116E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.354340E-02 0.200694E-02 -0.632022E-01 + atom # 353 + Hellmann-Feynman : -0.228673E-03 0.130304E-03 -0.139943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273533E-05 0.203434E-05 -0.304274E-04 + Hartree pot. SCF incomplete : 0.538694E-06 -0.121235E-05 -0.103317E-04 + Pulay + GGA : 0.264240E-03 -0.147519E-03 0.139423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.333701E-04 -0.163928E-04 -0.560996E-03 + atom # 354 + Hellmann-Feynman : -0.448868E-01 -0.355445E-01 -0.240482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114220E-04 -0.156486E-04 -0.148855E-02 + Hartree pot. SCF incomplete : 0.241221E-06 -0.128769E-06 0.314438E-05 + Pulay + GGA : 0.424949E-01 0.343223E-01 0.210406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.238024E-02 -0.123795E-02 -0.315611E-01 + atom # 355 + Hellmann-Feynman : 0.305397E-01 -0.177110E-01 -0.653305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980730E-05 -0.487783E-05 -0.989256E-04 + Hartree pot. SCF incomplete : -0.340825E-06 0.178995E-06 0.377678E-05 + Pulay + GGA : -0.300485E-01 0.173982E-01 0.618717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.500641E-03 -0.317546E-03 -0.346830E-01 + atom # 356 + Hellmann-Feynman : 0.813703E-01 -0.469006E-01 0.428215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824924E-05 -0.519648E-05 0.689413E-04 + Hartree pot. SCF incomplete : 0.141028E-07 0.317504E-06 -0.890382E-05 + Pulay + GGA : -0.813275E-01 0.468839E-01 -0.429009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.510305E-04 -0.215680E-04 -0.734717E-03 + atom # 357 + Hellmann-Feynman : 0.233692E-04 -0.425906E-01 0.463313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943537E-05 -0.134197E-04 0.185205E-03 + Hartree pot. SCF incomplete : 0.317830E-07 -0.273057E-06 0.481627E-06 + Pulay + GGA : -0.341018E-05 0.425190E-01 -0.463840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.294262E-04 -0.852633E-04 -0.341077E-03 + atom # 358 + Hellmann-Feynman : -0.792245E-02 0.445861E-02 -0.391035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158561E-04 -0.968458E-05 -0.109138E-03 + Hartree pot. SCF incomplete : 0.458592E-06 -0.181354E-06 -0.183846E-05 + Pulay + GGA : 0.790359E-02 -0.443859E-02 0.390038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.254519E-05 0.101628E-04 -0.110784E-02 + atom # 359 + Hellmann-Feynman : -0.828218E-02 0.471333E-02 0.620696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497226E-05 -0.735454E-06 0.365223E-03 + Hartree pot. SCF incomplete : -0.858066E-05 0.918530E-06 -0.767826E-05 + Pulay + GGA : 0.823873E-02 -0.467656E-02 -0.622199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.470567E-04 0.369476E-04 -0.114481E-02 + atom # 360 + Hellmann-Feynman : -0.347116E-02 -0.273477E-01 -0.418665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128828E-04 0.736623E-05 -0.229690E-03 + Hartree pot. SCF incomplete : -0.140657E-05 -0.320872E-05 -0.145863E-05 + Pulay + GGA : 0.332007E-02 0.274367E-01 0.417789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.139606E-03 0.932211E-04 -0.110640E-02 + atom # 361 + Hellmann-Feynman : 0.364787E-01 -0.211066E-01 0.126281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125952E-04 -0.764807E-05 -0.193663E-03 + Hartree pot. SCF incomplete : 0.572957E-05 0.443546E-05 0.796264E-06 + Pulay + GGA : -0.365158E-01 0.211302E-01 -0.126515E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.187588E-04 0.203473E-04 -0.426972E-03 + atom # 362 + Hellmann-Feynman : 0.810447E-01 -0.470385E-01 -0.144310E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397632E-03 -0.190855E-03 0.582159E-02 + Hartree pot. SCF incomplete : 0.506018E-05 0.873954E-05 -0.627330E-05 + Pulay + GGA : -0.811040E-01 0.470429E-01 0.145126E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.343351E-03 -0.177637E-03 0.874251E-01 + atom # 363 + Hellmann-Feynman : 0.592367E-01 -0.349872E-01 0.244175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494500E-04 0.221965E-04 0.204060E-02 + Hartree pot. SCF incomplete : -0.322213E-05 0.485932E-05 -0.432383E-05 + Pulay + GGA : -0.590112E-01 0.351413E-01 -0.249354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.271755E-03 0.181184E-03 -0.314201E-02 + atom # 364 + Hellmann-Feynman : 0.390610E-01 -0.228345E-01 -0.184199E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114729E-02 -0.639064E-03 -0.745297E-02 + Hartree pot. SCF incomplete : 0.404749E-05 -0.594306E-05 0.433364E-05 + Pulay + GGA : -0.397456E-01 0.232214E-01 0.190784E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.466759E-03 -0.258106E-03 0.583970E-01 + atom # 365 + Hellmann-Feynman : 0.918420E-05 0.826361E-02 0.181929E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128874E-07 0.139716E-03 0.544326E-02 + Hartree pot. SCF incomplete : -0.118314E-08 -0.138960E-05 0.196096E-05 + Pulay + GGA : -0.879291E-05 -0.948422E-02 -0.182898E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.377213E-06 -0.108228E-02 -0.424054E-02 + atom # 366 + Hellmann-Feynman : 0.274451E-01 0.159011E-01 0.144333E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202368E-03 0.756864E-04 -0.295677E-02 + Hartree pot. SCF incomplete : -0.111938E-05 -0.566795E-06 0.476014E-05 + Pulay + GGA : -0.271572E-01 -0.157385E-01 -0.144948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.489164E-03 0.237742E-03 -0.645099E-01 + atom # 367 + Hellmann-Feynman : -0.923009E-05 -0.294091E-03 -0.139830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148753E-08 -0.237293E-05 -0.304530E-04 + Hartree pot. SCF incomplete : 0.114964E-08 0.454778E-06 -0.107314E-04 + Pulay + GGA : 0.970114E-05 0.338267E-03 0.139314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.470715E-06 0.422579E-04 -0.557796E-03 + atom # 368 + Hellmann-Feynman : 0.691277E-05 0.559508E-04 -0.232711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361748E-08 0.161127E-06 -0.147407E-02 + Hartree pot. SCF incomplete : -0.295674E-09 -0.221632E-06 0.484579E-05 + Pulay + GGA : -0.756581E-05 -0.969354E-04 0.205744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.656952E-06 -0.410451E-04 -0.284371E-01 + atom # 369 + Hellmann-Feynman : 0.546681E-01 0.315536E-01 -0.625064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186112E-05 -0.143300E-06 -0.107144E-03 + Hartree pot. SCF incomplete : -0.100126E-05 -0.644138E-06 0.348715E-05 + Pulay + GGA : -0.537274E-01 -0.310350E-01 0.594859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.937871E-03 0.517815E-03 -0.303091E-01 + atom # 370 + Hellmann-Feynman : 0.154361E-05 0.939468E-01 0.428243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145043E-07 0.953389E-05 0.695161E-04 + Hartree pot. SCF incomplete : 0.127933E-07 0.961200E-06 -0.101679E-04 + Pulay + GGA : -0.209144E-05 -0.938775E-01 -0.429038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.549546E-06 0.797526E-04 -0.735130E-03 + atom # 371 + Hellmann-Feynman : 0.805955E-05 0.683982E-04 0.358937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334700E-08 0.282586E-06 0.177904E-03 + Hartree pot. SCF incomplete : 0.302733E-08 -0.429606E-06 0.677410E-06 + Pulay + GGA : -0.841767E-05 -0.599272E-04 -0.359785E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.351745E-06 0.832401E-05 -0.669381E-03 + atom # 372 + Hellmann-Feynman : 0.149113E-01 0.865067E-02 -0.384411E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.956773E-05 -0.566659E-05 -0.121865E-03 + Hartree pot. SCF incomplete : 0.208623E-05 0.289860E-06 -0.855841E-08 + Pulay + GGA : -0.149166E-01 -0.864147E-02 0.383052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.128204E-04 0.381805E-05 -0.148033E-02 + atom # 373 + Hellmann-Feynman : 0.397854E-05 -0.959342E-02 0.620647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.761990E-08 0.604203E-05 0.364403E-03 + Hartree pot. SCF incomplete : -0.347087E-07 -0.377131E-05 -0.146132E-04 + Pulay + GGA : -0.275530E-05 0.954755E-02 -0.622156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.119615E-05 -0.435985E-04 -0.115990E-02 + atom # 374 + Hellmann-Feynman : -0.174666E-04 -0.245461E-04 -0.382489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869940E-08 -0.468787E-06 -0.214614E-03 + Hartree pot. SCF incomplete : 0.287214E-07 -0.180066E-05 -0.364021E-05 + Pulay + GGA : 0.172353E-04 0.364952E-04 0.381238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.211270E-06 0.967964E-05 -0.146928E-02 + atom # 375 + Hellmann-Feynman : 0.214453E-01 0.122660E-01 0.131728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107756E-04 -0.700404E-05 -0.134950E-03 + Hartree pot. SCF incomplete : -0.128130E-05 0.311740E-05 0.177988E-05 + Pulay + GGA : -0.214993E-01 -0.122834E-01 -0.132641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.660353E-04 -0.213440E-04 -0.104628E-02 + atom # 376 + Hellmann-Feynman : -0.113850E-03 0.936042E-01 -0.144312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401047E-07 0.501545E-03 0.582352E-02 + Hartree pot. SCF incomplete : 0.436014E-07 -0.924431E-06 -0.134101E-04 + Pulay + GGA : 0.506310E-04 -0.935979E-01 0.145128E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.631350E-04 0.506889E-03 0.874050E-01 + atom # 377 + Hellmann-Feynman : -0.516806E-05 -0.148375E-03 0.330500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145188E-06 0.277526E-05 0.207956E-02 + Hartree pot. SCF incomplete : -0.519338E-07 -0.587932E-05 -0.313344E-05 + Pulay + GGA : 0.537739E-05 0.159584E-03 -0.336487E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : 0.122067E-07 0.810518E-05 -0.391028E-02 + atom # 378 + Hellmann-Feynman : 0.973673E-02 0.528767E-02 -0.179934E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197157E-03 0.130350E-03 -0.651932E-02 + Hartree pot. SCF incomplete : -0.236254E-04 -0.301567E-05 0.119091E-04 + Pulay + GGA : -0.989240E-02 -0.545094E-02 0.186272E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.178633E-04 -0.359334E-04 0.568742E-01 + atom # 379 + Hellmann-Feynman : -0.616352E-01 -0.591241E-01 0.190806E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683125E-04 0.349621E-03 0.522827E-02 + Hartree pot. SCF incomplete : 0.478379E-06 -0.511121E-07 -0.205674E-05 + Pulay + GGA : 0.596965E-01 0.558225E-01 -0.191831E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.200657E-02 -0.295209E-02 -0.502715E-02 + atom # 380 + Hellmann-Feynman : -0.213303E-04 -0.936020E-01 0.144509E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214285E-07 0.451432E-03 -0.225826E-02 + Hartree pot. SCF incomplete : -0.427151E-08 -0.982238E-07 0.854891E-05 + Pulay + GGA : 0.214460E-04 0.890141E-01 -0.145118E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.132894E-06 -0.413659E-02 -0.631945E-01 + atom # 381 + Hellmann-Feynman : -0.578719E-01 0.301090E-01 -0.180606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120043E-04 -0.419122E-05 -0.556284E-04 + Hartree pot. SCF incomplete : 0.115397E-05 -0.193873E-06 -0.990457E-05 + Pulay + GGA : 0.578611E-01 -0.299991E-01 0.180195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.235467E-05 0.105424E-03 -0.476551E-03 + atom # 382 + Hellmann-Feynman : -0.532138E-01 -0.210606E-01 -0.240517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.787153E-05 0.179535E-04 -0.148843E-02 + Hartree pot. SCF incomplete : -0.149348E-06 -0.319495E-06 0.259940E-05 + Pulay + GGA : 0.509945E-01 0.195378E-01 0.210440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.222728E-02 -0.150520E-02 -0.315635E-01 + atom # 383 + Hellmann-Feynman : -0.177877E-04 0.353712E-01 -0.653367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590251E-08 0.124015E-04 -0.985511E-04 + Hartree pot. SCF incomplete : 0.151859E-07 -0.442479E-06 0.433689E-05 + Pulay + GGA : 0.166892E-04 -0.348238E-01 0.618774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.108927E-05 0.559334E-03 -0.346873E-01 + atom # 384 + Hellmann-Feynman : -0.481003E-01 0.222823E-01 0.430623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.837911E-05 0.198716E-05 0.115163E-03 + Hartree pot. SCF incomplete : 0.134142E-05 -0.162428E-06 -0.100793E-04 + Pulay + GGA : 0.481308E-01 -0.222929E-01 -0.430865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.402865E-04 -0.882813E-05 -0.137189E-03 + atom # 385 + Hellmann-Feynman : -0.369253E-01 0.213565E-01 0.463273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705136E-05 0.154048E-04 0.185300E-03 + Hartree pot. SCF incomplete : -0.341341E-06 -0.517635E-06 -0.573084E-06 + Pulay + GGA : 0.368698E-01 -0.212923E-01 -0.463795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.629114E-04 0.790891E-04 -0.336319E-03 + atom # 386 + Hellmann-Feynman : -0.215216E-04 -0.917556E-02 -0.391067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103304E-07 0.188740E-04 -0.108597E-03 + Hartree pot. SCF incomplete : -0.298162E-07 -0.339063E-07 0.118947E-06 + Pulay + GGA : 0.211094E-04 0.916474E-02 0.390073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.452350E-06 0.801517E-05 -0.110234E-02 + atom # 387 + Hellmann-Feynman : 0.273082E-01 0.698901E-01 0.769706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214479E-04 -0.720376E-06 0.253169E-03 + Hartree pot. SCF incomplete : 0.216413E-04 0.477658E-05 -0.184180E-04 + Pulay + GGA : -0.271686E-01 -0.698453E-01 -0.769721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.139856E-03 0.489153E-04 0.219788E-03 + atom # 388 + Hellmann-Feynman : -0.254965E-01 0.107310E-01 -0.418654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130633E-04 0.651832E-05 -0.230124E-03 + Hartree pot. SCF incomplete : -0.446468E-05 -0.688198E-06 0.356760E-05 + Pulay + GGA : 0.254963E-01 -0.108665E-01 0.417772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.837898E-05 -0.129628E-03 -0.110858E-02 + atom # 389 + Hellmann-Feynman : -0.203170E-05 0.421648E-01 0.126256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178454E-08 0.138786E-04 -0.193345E-03 + Hartree pot. SCF incomplete : 0.324747E-07 -0.281717E-05 0.107784E-04 + Pulay + GGA : 0.195287E-05 -0.421642E-01 -0.126519E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.481408E-07 0.116521E-04 -0.446151E-03 + atom # 390 + Hellmann-Feynman : 0.931630E-02 0.137549E+00 -0.142050E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137024E-02 0.905189E-03 0.916634E-02 + Hartree pot. SCF incomplete : -0.244226E-05 -0.545494E-05 0.497808E-06 + Pulay + GGA : -0.769718E-02 -0.137822E+00 0.142833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.246442E-03 0.627192E-03 0.874757E-01 + atom # 391 + Hellmann-Feynman : -0.388774E-03 0.684619E-01 0.244174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401739E-04 0.329762E-04 0.203876E-02 + Hartree pot. SCF incomplete : -0.333313E-04 -0.111286E-05 -0.250023E-06 + Pulay + GGA : 0.644353E-03 -0.683225E-01 -0.249362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.262421E-03 0.171283E-03 -0.314974E-02 + atom # 392 + Hellmann-Feynman : 0.938083E-04 0.447436E-01 -0.184204E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472305E-06 0.133311E-02 -0.745195E-02 + Hartree pot. SCF incomplete : -0.592059E-07 0.381723E-05 0.699191E-05 + Pulay + GGA : -0.647079E-04 -0.456031E-01 0.190792E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.295135E-04 0.477401E-03 0.584337E-01 + atom # 393 + Hellmann-Feynman : -0.444109E-01 -0.145384E+00 0.197960E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.916353E-04 0.252825E-03 0.488179E-02 + Hartree pot. SCF incomplete : -0.141463E-05 -0.171727E-05 -0.215602E-05 + Pulay + GGA : 0.422084E-01 0.139215E+00 -0.198874E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.211227E-02 -0.591827E-02 -0.426085E-02 + atom # 394 + Hellmann-Feynman : -0.959701E-01 -0.120150E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217854E-03 0.647798E-03 -0.119025E-02 + Hartree pot. SCF incomplete : 0.113439E-05 -0.156895E-06 0.108879E-04 + Pulay + GGA : 0.920599E-01 0.114394E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.369126E-02 -0.510863E-02 -0.627618E-01 + atom # 395 + Hellmann-Feynman : 0.573396E-01 -0.498990E-01 -0.845360E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249413E-04 0.307944E-05 -0.576045E-04 + Hartree pot. SCF incomplete : -0.600359E-07 0.799149E-06 -0.104013E-04 + Pulay + GGA : -0.572445E-01 0.499328E-01 0.843819E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.701280E-04 0.377418E-04 -0.222089E-03 + atom # 396 + Hellmann-Feynman : -0.284191E-01 -0.487208E-01 -0.209112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211872E-05 -0.309294E-04 -0.150136E-02 + Hartree pot. SCF incomplete : -0.887852E-06 0.305773E-06 0.203809E-05 + Pulay + GGA : 0.281239E-01 0.468294E-01 0.179004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.294039E-03 -0.192204E-02 -0.316072E-01 + atom # 397 + Hellmann-Feynman : -0.392070E-01 -0.392135E-01 -0.655729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202511E-05 -0.254705E-04 -0.922825E-04 + Hartree pot. SCF incomplete : 0.237735E-06 -0.922412E-06 0.330049E-05 + Pulay + GGA : 0.377106E-01 0.378469E-01 0.621720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149812E-02 -0.139297E-02 -0.340978E-01 + atom # 398 + Hellmann-Feynman : 0.908740E-01 -0.190820E-01 0.496863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242616E-05 0.407866E-05 0.109261E-03 + Hartree pot. SCF incomplete : 0.791519E-06 -0.256801E-06 -0.106946E-04 + Pulay + GGA : -0.905339E-01 0.192395E-01 -0.496261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.338423E-03 0.161311E-03 0.701242E-03 + atom # 399 + Hellmann-Feynman : 0.269580E-03 0.149031E-01 0.446502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157017E-04 0.606112E-05 0.172458E-03 + Hartree pot. SCF incomplete : 0.353344E-06 0.756174E-06 -0.431471E-06 + Pulay + GGA : -0.155030E-03 -0.147134E-01 -0.446594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.130606E-03 0.196499E-03 0.793603E-04 + atom # 400 + Hellmann-Feynman : -0.507848E-01 0.489579E-01 -0.485367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146574E-04 0.128142E-05 -0.117660E-03 + Hartree pot. SCF incomplete : -0.849884E-06 0.105747E-05 -0.173339E-05 + Pulay + GGA : 0.508408E-01 -0.487493E-01 0.485064E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : 0.698242E-04 0.210940E-03 -0.421575E-03 + atom # 401 + Hellmann-Feynman : -0.695956E-01 0.699865E-01 0.793107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122372E-04 0.989877E-05 0.336691E-03 + Hartree pot. SCF incomplete : -0.429020E-05 0.739414E-05 -0.132914E-04 + Pulay + GGA : 0.683153E-01 -0.711065E-01 -0.795711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.127232E-02 -0.110264E-02 -0.228098E-02 + atom # 402 + Hellmann-Feynman : -0.441186E-01 -0.370421E-01 -0.486434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599286E-05 0.353337E-05 -0.226765E-03 + Hartree pot. SCF incomplete : -0.184217E-05 -0.115324E-06 0.766657E-05 + Pulay + GGA : 0.442887E-01 0.368653E-01 0.485978E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.174201E-03 -0.173320E-03 -0.675098E-03 + atom # 403 + Hellmann-Feynman : -0.238793E-01 0.260097E-01 0.169448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354307E-05 -0.152480E-04 -0.179565E-03 + Hartree pot. SCF incomplete : -0.404660E-05 -0.559752E-05 0.454922E-05 + Pulay + GGA : 0.238289E-01 -0.265523E-01 -0.169746E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.580220E-04 -0.563470E-03 -0.472169E-03 + atom # 404 + Hellmann-Feynman : 0.232525E+00 0.376201E+00 -0.145665E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424156E-03 0.216316E-02 0.461275E-02 + Hartree pot. SCF incomplete : -0.852985E-05 -0.556906E-05 -0.158643E-05 + Pulay + GGA : -0.237895E+00 -0.384127E+00 0.146418E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.580304E-02 -0.576824E-02 0.799688E-01 + atom # 405 + Hellmann-Feynman : 0.106642E+00 0.175491E+00 0.274987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104818E-04 -0.195265E-04 0.185777E-02 + Hartree pot. SCF incomplete : -0.127985E-04 -0.287715E-04 -0.160657E-05 + Pulay + GGA : -0.106341E+00 -0.175483E+00 -0.278529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.298451E-03 -0.401527E-04 -0.168548E-02 + atom # 406 + Hellmann-Feynman : 0.967312E-01 0.234316E+00 -0.197929E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147670E-02 0.150472E-02 -0.848294E-02 + Hartree pot. SCF incomplete : 0.973851E-05 -0.402692E-05 -0.204961E-05 + Pulay + GGA : -0.948058E-01 -0.235024E+00 0.204623E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.458393E-03 0.792812E-03 0.584507E-01 + atom # 407 + Hellmann-Feynman : -0.148306E+00 0.344234E-01 0.197949E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281314E-03 -0.755488E-04 0.488196E-02 + Hartree pot. SCF incomplete : -0.204460E-05 -0.871010E-06 -0.179679E-05 + Pulay + GGA : 0.141862E+00 -0.332505E-01 -0.198863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.616433E-02 0.109646E-02 -0.426118E-02 + atom # 408 + Hellmann-Feynman : -0.105694E+00 -0.609420E-01 0.144052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594256E-03 0.302120E-03 -0.966579E-03 + Hartree pot. SCF incomplete : -0.610556E-06 -0.752483E-06 0.128251E-04 + Pulay + GGA : 0.100340E+00 0.578440E-01 -0.144657E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.476120E-02 -0.279665E-02 -0.614378E-01 + atom # 409 + Hellmann-Feynman : -0.145330E-01 0.745470E-01 -0.844902E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106460E-04 -0.219957E-04 -0.578412E-04 + Hartree pot. SCF incomplete : 0.803177E-07 0.195093E-07 -0.962899E-05 + Pulay + GGA : 0.146106E-01 -0.744823E-01 0.843341E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.670426E-04 0.427687E-04 -0.223555E-03 + atom # 410 + Hellmann-Feynman : -0.121477E+00 -0.701960E-01 -0.211606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.994598E-06 -0.443080E-06 -0.151990E-02 + Hartree pot. SCF incomplete : -0.324635E-06 0.563070E-07 0.188175E-05 + Pulay + GGA : 0.117754E+00 0.680038E-01 0.180053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.372370E-02 -0.219259E-02 -0.330713E-01 + atom # 411 + Hellmann-Feynman : -0.416590E-02 -0.246178E-02 -0.655500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159296E-04 -0.830694E-05 -0.898297E-04 + Hartree pot. SCF incomplete : -0.561817E-06 -0.110526E-06 0.170512E-05 + Pulay + GGA : 0.314694E-02 0.185111E-02 0.618597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.103545E-02 -0.619081E-03 -0.369906E-01 + atom # 412 + Hellmann-Feynman : 0.288881E-01 0.883118E-01 0.496895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196416E-05 -0.383744E-05 0.108996E-03 + Hartree pot. SCF incomplete : -0.376090E-06 0.117668E-06 -0.952759E-05 + Pulay + GGA : -0.285869E-01 -0.880913E-01 -0.496299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.302790E-03 0.216769E-03 0.696158E-03 + atom # 413 + Hellmann-Feynman : 0.364668E-02 0.208531E-02 0.449641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346230E-05 0.244663E-05 0.202015E-03 + Hartree pot. SCF incomplete : -0.167045E-06 0.473800E-07 0.125289E-05 + Pulay + GGA : -0.354162E-02 -0.202269E-02 -0.449430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.108356E-03 0.651116E-04 0.414528E-03 + atom # 414 + Hellmann-Feynman : 0.406721E-01 0.235384E-01 -0.503490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849899E-05 0.519189E-05 -0.134082E-03 + Hartree pot. SCF incomplete : -0.269822E-06 0.293805E-06 -0.341848E-05 + Pulay + GGA : -0.404664E-01 -0.234174E-01 0.503511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.213928E-03 0.126426E-03 -0.117332E-03 + atom # 415 + Hellmann-Feynman : 0.258118E-01 -0.954005E-01 0.793161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139679E-04 0.633102E-05 0.335507E-03 + Hartree pot. SCF incomplete : 0.206103E-06 -0.112114E-04 -0.676472E-05 + Pulay + GGA : -0.274359E-01 0.948456E-01 -0.795769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.160994E-02 -0.559783E-03 -0.227947E-02 + atom # 416 + Hellmann-Feynman : -0.176527E-01 -0.101783E-01 -0.495530E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.900652E-05 0.491305E-05 -0.248243E-03 + Hartree pot. SCF incomplete : 0.385642E-06 0.223596E-05 0.249345E-05 + Pulay + GGA : 0.178890E-01 0.103107E-01 0.495340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.245708E-03 0.139578E-03 -0.435500E-03 + atom # 417 + Hellmann-Feynman : 0.573343E-01 0.331660E-01 0.792238E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135885E-04 0.787500E-05 -0.175202E-03 + Hartree pot. SCF incomplete : -0.188082E-05 -0.471190E-05 -0.133174E-05 + Pulay + GGA : -0.576360E-01 -0.333412E-01 -0.796662E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.290056E-03 -0.172037E-03 -0.618995E-03 + atom # 418 + Hellmann-Feynman : 0.442000E+00 0.131346E-01 -0.145661E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159793E-02 -0.137569E-02 0.462792E-02 + Hartree pot. SCF incomplete : 0.498852E-06 -0.359513E-05 0.659084E-05 + Pulay + GGA : -0.451464E+00 -0.137569E-01 0.146415E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.786577E-02 -0.200159E-02 0.800312E-01 + atom # 419 + Hellmann-Feynman : 0.889638E-01 0.512591E-01 0.349190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.783638E-04 0.457172E-04 0.203992E-02 + Hartree pot. SCF incomplete : 0.964620E-06 0.646402E-05 -0.322526E-05 + Pulay + GGA : -0.913774E-01 -0.526590E-01 -0.356604E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.233435E-02 -0.134765E-02 -0.537670E-02 + atom # 420 + Hellmann-Feynman : 0.781665E+00 0.451040E+00 -0.120908E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360414E-04 0.421845E-04 -0.480146E-02 + Hartree pot. SCF incomplete : -0.617196E-05 -0.140804E-04 -0.646077E-05 + Pulay + GGA : -0.785368E+00 -0.453189E+00 0.126044E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.367317E-02 -0.212076E-02 0.465528E-01 + atom # 421 + Hellmann-Feynman : -0.146095E+00 0.844517E-01 0.195471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319307E-03 -0.203079E-03 0.485939E-02 + Hartree pot. SCF incomplete : -0.108466E-05 0.419386E-06 -0.411675E-05 + Pulay + GGA : 0.139768E+00 -0.808004E-01 -0.196594E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.600828E-02 0.344863E-02 -0.638199E-02 + atom # 422 + Hellmann-Feynman : -0.866227E-01 0.500406E-01 0.146238E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463557E-03 -0.308526E-03 0.581106E-03 + Hartree pot. SCF incomplete : 0.622535E-06 -0.829800E-07 0.173060E-04 + Pulay + GGA : 0.828091E-01 -0.478419E-01 -0.146809E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.334936E-02 0.189014E-02 -0.565907E-01 + atom # 423 + Hellmann-Feynman : 0.662815E-02 -0.377711E-02 -0.622399E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263404E-04 0.157435E-04 -0.654575E-04 + Hartree pot. SCF incomplete : 0.280663E-06 -0.250494E-06 -0.100459E-04 + Pulay + GGA : -0.653230E-02 0.372408E-02 0.620729E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.697956E-04 -0.375359E-04 -0.242526E-03 + atom # 424 + Hellmann-Feynman : -0.747290E-01 0.283722E-01 -0.186593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195576E-04 -0.597678E-05 -0.151791E-02 + Hartree pot. SCF incomplete : 0.218619E-06 0.945024E-06 0.158775E-05 + Pulay + GGA : 0.713070E-01 -0.278167E-01 0.154996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.344137E-02 0.550476E-03 -0.331138E-01 + atom # 425 + Hellmann-Feynman : -0.790644E-01 0.455266E-01 -0.713287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640580E-06 0.488716E-06 -0.988117E-04 + Hartree pot. SCF incomplete : 0.222719E-06 0.482210E-06 0.202133E-05 + Pulay + GGA : 0.761011E-01 -0.438450E-01 0.674482E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.296245E-02 0.168252E-02 -0.389016E-01 + atom # 426 + Hellmann-Feynman : 0.819791E-01 -0.473684E-01 0.516265E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.900199E-05 0.526726E-05 0.120771E-03 + Hartree pot. SCF incomplete : -0.561027E-06 0.921416E-06 -0.869326E-05 + Pulay + GGA : -0.818704E-01 0.473102E-01 -0.515527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.990929E-04 -0.519956E-04 0.849748E-03 + atom # 427 + Hellmann-Feynman : -0.298810E-01 0.180131E-01 0.493120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388241E-05 0.803039E-05 0.204391E-03 + Hartree pot. SCF incomplete : 0.815342E-07 0.125077E-05 -0.125830E-05 + Pulay + GGA : 0.299667E-01 -0.179953E-01 -0.492875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.896113E-04 0.270877E-04 0.448891E-03 + atom # 428 + Hellmann-Feynman : -0.354301E-01 0.203468E-01 -0.525003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104045E-04 0.612825E-05 -0.141400E-03 + Hartree pot. SCF incomplete : -0.212778E-06 0.170172E-06 -0.311985E-05 + Pulay + GGA : 0.355641E-01 -0.204229E-01 0.525218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.123427E-03 -0.697323E-04 0.702212E-04 + atom # 429 + Hellmann-Feynman : -0.427821E-01 0.245502E-01 0.812308E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118868E-05 -0.823961E-06 0.261440E-03 + Hartree pot. SCF incomplete : -0.435560E-05 0.960103E-05 -0.628250E-05 + Pulay + GGA : 0.417179E-01 -0.239347E-01 -0.814216E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.106738E-02 0.624310E-03 -0.165333E-02 + atom # 430 + Hellmann-Feynman : 0.602334E-01 -0.130665E-01 -0.506921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144324E-04 -0.179834E-04 -0.244032E-03 + Hartree pot. SCF incomplete : 0.118436E-05 0.581815E-07 0.157745E-05 + Pulay + GGA : -0.602085E-01 0.131996E-01 0.507428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.405646E-04 0.115236E-03 0.264525E-03 + atom # 431 + Hellmann-Feynman : -0.382456E-01 0.220924E-01 0.132943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248098E-04 -0.150398E-04 -0.160304E-03 + Hartree pot. SCF incomplete : 0.312373E-05 -0.429789E-05 -0.740828E-05 + Pulay + GGA : 0.378783E-01 -0.218569E-01 -0.132635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.339416E-03 0.216163E-03 0.141187E-03 + atom # 432 + Hellmann-Feynman : 0.101323E+01 -0.584579E+00 -0.136741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543463E-02 -0.309743E-02 0.580645E-02 + Hartree pot. SCF incomplete : -0.156833E-05 0.454114E-05 0.415763E-06 + Pulay + GGA : -0.102612E+01 0.592000E+00 0.137481E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.746027E-02 0.432809E-02 0.798164E-01 + atom # 433 + Hellmann-Feynman : -0.269201E+00 -0.813103E-01 0.233369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115169E-03 -0.181714E-03 0.202727E-02 + Hartree pot. SCF incomplete : -0.318308E-05 0.413341E-08 -0.318138E-05 + Pulay + GGA : 0.266642E+00 0.807688E-01 -0.242475E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.267759E-02 -0.723193E-03 -0.708224E-02 + atom # 434 + Hellmann-Feynman : 0.730883E-01 -0.423555E-01 -0.249972E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130616E-02 -0.745089E-03 -0.128787E-01 + Hartree pot. SCF incomplete : -0.370904E-05 0.662527E-05 -0.483244E-05 + Pulay + GGA : -0.778282E-01 0.450941E-01 0.254464E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.343737E-02 0.200011E-02 0.320293E-01 + atom # 435 + Hellmann-Feynman : -0.205922E-01 0.831478E-01 0.190797E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353515E-03 -0.144093E-03 0.522830E-02 + Hartree pot. SCF incomplete : -0.601297E-06 0.332135E-07 -0.170602E-05 + Pulay + GGA : 0.187033E-01 -0.798217E-01 -0.191822E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.153603E-02 0.318203E-02 -0.502832E-02 + atom # 436 + Hellmann-Feynman : -0.562040E-01 0.143303E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487825E-03 -0.573394E-03 -0.119026E-02 + Hartree pot. SCF incomplete : -0.601956E-06 -0.899860E-06 0.104512E-04 + Pulay + GGA : 0.531794E-01 -0.137040E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.253740E-02 0.568868E-02 -0.627607E-01 + atom # 437 + Hellmann-Feynman : 0.549499E-01 0.349474E-01 -0.180722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105346E-04 -0.709554E-05 -0.557734E-04 + Hartree pot. SCF incomplete : -0.117020E-05 -0.128037E-05 -0.889223E-05 + Pulay + GGA : -0.548479E-01 -0.349897E-01 0.180307E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.902713E-04 -0.506986E-04 -0.479745E-03 + atom # 438 + Hellmann-Feynman : -0.121358E-01 0.692923E-02 -0.161185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277094E-04 0.160432E-04 -0.150486E-02 + Hartree pot. SCF incomplete : 0.863263E-06 -0.929197E-06 0.224492E-05 + Pulay + GGA : 0.116114E-01 -0.667107E-02 0.133906E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.551244E-03 0.273271E-03 -0.287816E-01 + atom # 439 + Hellmann-Feynman : -0.144138E-01 0.535273E-01 -0.655672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221631E-04 0.159495E-04 -0.929887E-04 + Hartree pot. SCF incomplete : -0.210763E-06 0.614052E-07 0.269708E-05 + Pulay + GGA : 0.139975E-01 -0.515866E-01 0.621666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.438629E-03 0.195666E-02 -0.340957E-01 + atom # 440 + Hellmann-Feynman : 0.432567E-01 0.304967E-01 0.430638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320957E-05 -0.839626E-05 0.114600E-03 + Hartree pot. SCF incomplete : 0.846014E-07 -0.205329E-06 -0.113008E-04 + Pulay + GGA : -0.432929E-01 -0.304961E-01 -0.430887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.393525E-04 -0.801666E-05 -0.146076E-03 + atom # 441 + Hellmann-Feynman : 0.312022E-01 -0.180706E-01 0.507727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120007E-04 -0.703541E-05 0.194436E-03 + Hartree pot. SCF incomplete : 0.865286E-06 -0.482944E-06 -0.251341E-06 + Pulay + GGA : -0.311056E-01 0.180209E-01 -0.507831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.109527E-03 -0.573027E-04 0.899157E-04 + atom # 442 + Hellmann-Feynman : 0.676778E-01 0.193498E-01 -0.485306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688186E-05 -0.137169E-04 -0.118399E-03 + Hartree pot. SCF incomplete : 0.296860E-07 0.996977E-07 -0.215521E-05 + Pulay + GGA : -0.675275E-01 -0.194909E-01 0.484996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.143409E-03 -0.154714E-03 -0.430443E-03 + atom # 443 + Hellmann-Feynman : 0.469055E-01 -0.586300E-01 0.769716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101198E-04 0.193680E-04 0.254698E-03 + Hartree pot. SCF incomplete : -0.360540E-07 -0.174530E-04 -0.215594E-04 + Pulay + GGA : -0.469779E-01 0.585241E-01 -0.769708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.622661E-04 -0.103930E-03 0.240556E-03 + atom # 444 + Hellmann-Feynman : -0.103302E-01 0.589045E-02 -0.503277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135529E-04 0.696733E-05 -0.224537E-03 + Hartree pot. SCF incomplete : 0.573055E-06 -0.219392E-05 0.199270E-05 + Pulay + GGA : 0.100925E-01 -0.573948E-02 0.502856E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.250688E-03 0.155745E-03 -0.644240E-03 + atom # 445 + Hellmann-Feynman : 0.343761E-01 0.765055E-02 0.169468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123701E-04 0.108027E-04 -0.180475E-03 + Hartree pot. SCF incomplete : -0.596682E-05 0.473329E-05 0.177824E-05 + Pulay + GGA : -0.348180E-01 -0.730841E-02 -0.169763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.460224E-03 0.357668E-03 -0.474362E-03 + atom # 446 + Hellmann-Feynman : 0.114341E+00 -0.769730E-01 -0.142046E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140754E-02 0.794711E-03 0.913596E-02 + Hartree pot. SCF incomplete : -0.251427E-07 0.440754E-05 0.687750E-05 + Pulay + GGA : -0.115393E+00 0.756602E-01 0.142829E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.355437E-03 -0.513657E-03 0.875324E-01 + atom # 447 + Hellmann-Feynman : 0.160122E+00 -0.925602E-01 0.221159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236431E-03 0.137241E-03 0.175749E-02 + Hartree pot. SCF incomplete : 0.451325E-06 -0.625666E-05 -0.949937E-06 + Pulay + GGA : -0.159360E+00 0.921473E-01 -0.223951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.525949E-03 -0.281981E-03 -0.103520E-02 + atom # 448 + Hellmann-Feynman : 0.154876E+00 -0.200885E+00 -0.197954E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201324E-02 0.523824E-03 -0.844841E-02 + Hartree pot. SCF incomplete : -0.460032E-05 -0.475895E-05 0.851106E-06 + Pulay + GGA : -0.156381E+00 0.199636E+00 0.204639E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.503018E-03 -0.729270E-03 0.583957E-01 + atom # 449 + Hellmann-Feynman : 0.560582E-01 0.325368E-01 0.201127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129341E-03 0.559827E-04 0.539308E-02 + Hartree pot. SCF incomplete : 0.641918E-06 0.532839E-06 -0.434847E-06 + Pulay + GGA : -0.539964E-01 -0.313507E-01 -0.201667E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.219178E-02 0.124263E-02 -0.413351E-05 + atom # 450 + Hellmann-Feynman : -0.839744E-01 0.137499E+00 0.142209E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200704E-03 -0.327748E-03 -0.269099E-02 + Hartree pot. SCF incomplete : -0.368175E-06 0.212654E-05 0.662563E-05 + Pulay + GGA : 0.806541E-01 -0.133203E+00 -0.142921E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.311999E-02 0.397024E-02 -0.738609E-01 + atom # 451 + Hellmann-Feynman : 0.526614E-01 0.304089E-01 -0.168129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407666E-05 0.329735E-05 -0.417920E-04 + Hartree pot. SCF incomplete : -0.694055E-06 -0.522685E-06 -0.878219E-05 + Pulay + GGA : -0.524941E-01 -0.303098E-01 0.167700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.170773E-03 0.101867E-03 -0.479255E-03 + atom # 452 + Hellmann-Feynman : 0.827156E-02 0.567075E-01 -0.240371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192829E-04 -0.193645E-05 -0.148852E-02 + Hartree pot. SCF incomplete : -0.445591E-06 -0.176489E-06 0.276180E-05 + Pulay + GGA : -0.844704E-02 -0.540864E-01 0.210298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.156642E-03 0.261900E-02 -0.315588E-01 + atom # 453 + Hellmann-Feynman : 0.268847E-01 0.158779E-01 -0.647047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.636705E-06 0.393483E-05 -0.932538E-04 + Hartree pot. SCF incomplete : 0.474821E-08 0.612605E-06 0.408121E-05 + Pulay + GGA : -0.260220E-01 -0.153764E-01 0.615910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.863370E-03 0.506009E-03 -0.312262E-01 + atom # 454 + Hellmann-Feynman : 0.547896E-01 0.316945E-01 0.413090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152585E-04 0.857047E-05 0.634314E-04 + Hartree pot. SCF incomplete : -0.176349E-05 -0.398235E-06 -0.110041E-04 + Pulay + GGA : -0.547918E-01 -0.316761E-01 -0.413782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.112639E-04 0.265406E-04 -0.639976E-03 + atom # 455 + Hellmann-Feynman : 0.368703E-01 0.213728E-01 0.463233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163133E-04 -0.116112E-05 0.185201E-03 + Hartree pot. SCF incomplete : 0.246148E-06 0.382433E-07 0.626111E-07 + Pulay + GGA : -0.367926E-01 -0.213421E-01 -0.463759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.943028E-04 0.295558E-04 -0.340711E-03 + atom # 456 + Hellmann-Feynman : 0.580358E-01 -0.368287E-01 -0.414604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244914E-05 -0.160500E-05 -0.118378E-03 + Hartree pot. SCF incomplete : 0.258721E-06 -0.523626E-06 -0.109401E-05 + Pulay + GGA : -0.579165E-01 0.367848E-01 0.413736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.122049E-03 -0.461002E-04 -0.987663E-03 + atom # 457 + Hellmann-Feynman : -0.303904E-02 -0.179051E-02 0.578078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180502E-04 0.107567E-04 0.370464E-03 + Hartree pot. SCF incomplete : 0.131744E-04 0.115554E-04 0.193319E-04 + Pulay + GGA : 0.275169E-02 0.162415E-02 -0.579195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.256126E-03 -0.144046E-03 -0.727169E-03 + atom # 458 + Hellmann-Feynman : 0.219215E-01 0.167401E-01 -0.418704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288480E-06 -0.160391E-04 -0.229793E-03 + Hartree pot. SCF incomplete : 0.143361E-05 0.160783E-05 0.688756E-05 + Pulay + GGA : -0.220649E-01 -0.166381E-01 0.417818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.142272E-03 0.875122E-04 -0.110922E-02 + atom # 459 + Hellmann-Feynman : 0.291467E-01 -0.159945E-01 0.209745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170265E-04 0.116484E-04 -0.155731E-03 + Hartree pot. SCF incomplete : -0.673747E-07 -0.121543E-05 -0.105110E-04 + Pulay + GGA : -0.293066E-01 0.158642E-01 -0.209733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.142963E-03 -0.119857E-03 -0.153981E-03 + atom # 460 + Hellmann-Feynman : 0.112310E+00 0.648509E-01 -0.142440E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203700E-03 0.158964E-03 0.628695E-02 + Hartree pot. SCF incomplete : 0.873628E-05 0.196026E-05 0.120194E-04 + Pulay + GGA : -0.112930E+00 -0.651671E-01 0.143254E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.407073E-03 -0.155278E-03 0.877249E-01 + atom # 461 + Hellmann-Feynman : 0.596375E-01 -0.340968E-01 0.244160E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.928537E-05 -0.501882E-04 0.204035E-02 + Hartree pot. SCF incomplete : 0.103523E-04 0.308156E-04 -0.192220E-05 + Pulay + GGA : -0.596582E-01 0.338079E-01 -0.249345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : -0.107906E-05 -0.308313E-03 -0.314681E-02 + atom # 462 + Hellmann-Feynman : 0.126314E-02 0.205720E-01 -0.189668E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.837961E-03 0.376235E-03 -0.660359E-02 + Hartree pot. SCF incomplete : -0.631235E-06 0.203155E-04 -0.222782E-04 + Pulay + GGA : -0.246714E-02 -0.217472E-01 0.196166E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.366663E-03 -0.778717E-03 0.583476E-01 + atom # 463 + Hellmann-Feynman : 0.616319E-01 -0.591277E-01 0.190805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.682727E-04 0.349673E-03 0.522822E-02 + Hartree pot. SCF incomplete : -0.489661E-06 -0.506610E-07 -0.208741E-05 + Pulay + GGA : -0.596922E-01 0.558262E-01 -0.191830E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.200746E-02 -0.295185E-02 -0.502796E-02 + atom # 464 + Hellmann-Feynman : 0.769327E-01 -0.141287E+00 0.142211E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147928E-03 0.276134E-03 -0.269118E-02 + Hartree pot. SCF incomplete : 0.128927E-05 -0.152360E-05 0.731380E-05 + Pulay + GGA : -0.748743E-01 0.136260E+00 -0.142923E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.191172E-02 -0.475197E-02 -0.738514E-01 + atom # 465 + Hellmann-Feynman : 0.578589E-01 0.301102E-01 -0.180605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119963E-04 -0.418840E-05 -0.556264E-04 + Hartree pot. SCF incomplete : -0.118151E-05 -0.155565E-06 -0.991872E-05 + Pulay + GGA : -0.578481E-01 -0.300001E-01 0.180195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.238904E-05 0.105714E-03 -0.476358E-03 + atom # 466 + Hellmann-Feynman : 0.532085E-01 -0.210779E-01 -0.240516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.786221E-05 0.179567E-04 -0.148842E-02 + Hartree pot. SCF incomplete : 0.144377E-06 -0.341267E-06 0.260968E-05 + Pulay + GGA : -0.509914E-01 0.195552E-01 0.210439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.222512E-02 -0.150512E-02 -0.315628E-01 + atom # 467 + Hellmann-Feynman : 0.271838E-01 0.153722E-01 -0.647173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297132E-05 0.196353E-06 -0.931300E-04 + Hartree pot. SCF incomplete : 0.348464E-06 -0.357100E-06 0.460051E-05 + Pulay + GGA : -0.262937E-01 -0.149116E-01 0.616030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.893509E-03 0.460377E-03 -0.312312E-01 + atom # 468 + Hellmann-Feynman : 0.480905E-01 0.222612E-01 0.430623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839927E-05 0.199145E-05 0.115149E-03 + Hartree pot. SCF incomplete : -0.131331E-05 -0.144116E-06 -0.100768E-04 + Pulay + GGA : -0.481216E-01 -0.222722E-01 -0.430865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.407439E-04 -0.921030E-05 -0.137337E-03 + atom # 469 + Hellmann-Feynman : 0.369343E-01 0.213444E-01 0.463244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.703186E-05 0.154023E-04 0.185289E-03 + Hartree pot. SCF incomplete : 0.355151E-06 -0.543142E-06 -0.568318E-06 + Pulay + GGA : -0.368783E-01 -0.212807E-01 -0.463764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.633715E-04 0.785828E-04 -0.336074E-03 + atom # 470 + Hellmann-Feynman : -0.292691E-02 0.687375E-01 -0.414666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195276E-06 0.288225E-05 -0.117695E-03 + Hartree pot. SCF incomplete : 0.537297E-06 -0.216612E-06 -0.491355E-06 + Pulay + GGA : 0.293414E-02 -0.685953E-01 0.413800E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.795782E-05 0.144881E-03 -0.984191E-03 + atom # 471 + Hellmann-Feynman : -0.272863E-01 0.698978E-01 0.769709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214745E-04 -0.717269E-06 0.253142E-03 + Hartree pot. SCF incomplete : -0.216050E-04 0.471793E-05 -0.186171E-04 + Pulay + GGA : 0.271496E-01 -0.698528E-01 -0.769722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.136846E-03 0.489801E-04 0.220780E-03 + atom # 472 + Hellmann-Feynman : 0.254736E-01 0.107237E-01 -0.418644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130630E-04 0.653313E-05 -0.230121E-03 + Hartree pot. SCF incomplete : 0.447594E-05 -0.723026E-06 0.354889E-05 + Pulay + GGA : -0.254744E-01 -0.108604E-01 0.417763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.932620E-05 -0.130862E-03 -0.110850E-02 + atom # 473 + Hellmann-Feynman : 0.678326E-03 0.332534E-01 0.209786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193924E-04 0.707237E-05 -0.156153E-03 + Hartree pot. SCF incomplete : 0.189943E-05 0.564733E-06 -0.988561E-05 + Pulay + GGA : -0.895920E-03 -0.332950E-01 -0.209786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.196302E-03 -0.339037E-04 -0.165169E-03 + atom # 474 + Hellmann-Feynman : -0.955283E-02 0.137408E+00 -0.142050E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136993E-02 0.903423E-03 0.916600E-02 + Hartree pot. SCF incomplete : 0.264832E-05 -0.540742E-05 0.608741E-06 + Pulay + GGA : 0.783498E-02 -0.137644E+00 0.142834E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.345271E-03 0.661917E-03 0.875095E-01 + atom # 475 + Hellmann-Feynman : 0.384439E-03 0.684617E-01 0.244207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404096E-04 0.330066E-04 0.203869E-02 + Hartree pot. SCF incomplete : 0.332707E-04 -0.138173E-05 -0.372323E-06 + Pulay + GGA : -0.640178E-03 -0.683226E-01 -0.249396E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.262878E-03 0.170718E-03 -0.315124E-02 + atom # 476 + Hellmann-Feynman : 0.186287E-01 -0.954351E-02 -0.189676E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.727546E-03 0.558576E-03 -0.659938E-02 + Hartree pot. SCF incomplete : 0.999794E-05 -0.110684E-04 -0.247978E-04 + Pulay + GGA : -0.201882E-01 0.901086E-02 0.196173E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.822023E-03 0.148643E-04 0.583520E-01 + atom # 477 + Hellmann-Feynman : 0.154751E-05 -0.168515E+00 0.195486E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158828E-07 0.349303E-03 0.485915E-02 + Hartree pot. SCF incomplete : 0.147720E-08 -0.133090E-05 -0.463853E-05 + Pulay + GGA : -0.108218E-05 0.161209E+00 -0.196609E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.482688E-06 -0.695842E-02 -0.637801E-02 + atom # 478 + Hellmann-Feynman : 0.959171E-01 -0.120157E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217815E-03 0.647790E-03 -0.119023E-02 + Hartree pot. SCF incomplete : -0.112530E-05 -0.145937E-06 0.108947E-04 + Pulay + GGA : -0.920076E-01 0.114400E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.369053E-02 -0.510896E-02 -0.627616E-01 + atom # 479 + Hellmann-Feynman : 0.171758E-04 0.773710E-02 -0.623377E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843152E-08 -0.293415E-04 -0.653793E-04 + Hartree pot. SCF incomplete : -0.216800E-07 0.530961E-06 -0.109826E-04 + Pulay + GGA : -0.174089E-04 -0.762792E-02 0.621764E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.246372E-06 0.803629E-04 -0.237698E-03 + atom # 480 + Hellmann-Feynman : -0.671928E-05 -0.139482E-01 -0.161312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355004E-10 -0.318075E-04 -0.150475E-02 + Hartree pot. SCF incomplete : -0.151898E-08 0.108569E-05 0.148568E-05 + Pulay + GGA : 0.648771E-05 0.133028E-01 0.134028E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.233122E-06 -0.676173E-03 -0.287873E-01 + atom # 481 + Hellmann-Feynman : 0.391853E-01 -0.392066E-01 -0.655718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201868E-05 -0.254706E-04 -0.922823E-04 + Hartree pot. SCF incomplete : -0.214359E-06 -0.934398E-06 0.331815E-05 + Pulay + GGA : -0.376902E-01 0.378399E-01 0.621709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149694E-02 -0.139310E-02 -0.340980E-01 + atom # 482 + Hellmann-Feynman : -0.208342E-05 0.947370E-01 0.516292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560722E-08 -0.957381E-05 0.121390E-03 + Hartree pot. SCF incomplete : 0.183947E-08 -0.137564E-05 -0.726216E-05 + Pulay + GGA : 0.154744E-05 -0.946104E-01 -0.515546E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.539747E-06 0.115575E-03 0.859251E-03 + atom # 483 + Hellmann-Feynman : -0.106826E-04 0.361241E-01 0.507625E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154618E-07 0.146735E-04 0.194449E-03 + Hartree pot. SCF incomplete : -0.224064E-07 0.132340E-05 -0.100638E-05 + Pulay + GGA : 0.109979E-04 -0.360088E-01 -0.507722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.277410E-06 0.131247E-03 0.962650E-04 + atom # 484 + Hellmann-Feynman : 0.507556E-01 0.489761E-01 -0.485336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146616E-04 0.129105E-05 -0.117642E-03 + Hartree pot. SCF incomplete : 0.820216E-06 0.105991E-05 -0.170480E-05 + Pulay + GGA : -0.508123E-01 -0.487672E-01 0.485034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : -0.705971E-04 0.211224E-03 -0.421183E-03 + atom # 485 + Hellmann-Feynman : -0.323357E-05 -0.492942E-01 0.812233E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146777E-07 0.492072E-05 0.262073E-03 + Hartree pot. SCF incomplete : -0.499080E-07 -0.124792E-04 -0.282228E-05 + Pulay + GGA : 0.429054E-05 0.480944E-01 -0.814151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : 0.102174E-05 -0.120740E-02 -0.165851E-02 + atom # 486 + Hellmann-Feynman : -0.178273E-04 -0.118553E-01 -0.503288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.926534E-08 -0.148569E-04 -0.224408E-03 + Hartree pot. SCF incomplete : -0.201360E-08 0.314560E-05 -0.344626E-05 + Pulay + GGA : 0.165309E-04 0.115890E-01 0.502875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.128922E-05 -0.278033E-03 -0.641190E-03 + atom # 487 + Hellmann-Feynman : 0.238652E-01 0.260354E-01 0.169442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355169E-05 -0.152266E-04 -0.179575E-03 + Hartree pot. SCF incomplete : 0.406122E-05 -0.565432E-05 0.451424E-05 + Pulay + GGA : -0.238154E-01 -0.265779E-01 -0.169738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.573672E-04 -0.563409E-03 -0.470453E-03 + atom # 488 + Hellmann-Feynman : -0.374597E-03 0.117047E+01 -0.136722E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406125E-05 0.639676E-02 0.583814E-02 + Hartree pot. SCF incomplete : 0.189750E-06 -0.345425E-05 -0.550180E-05 + Pulay + GGA : 0.439676E-03 -0.118540E+01 0.137462E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.612073E-04 -0.853469E-02 0.797898E-01 + atom # 489 + Hellmann-Feynman : 0.144000E-04 0.184872E+00 0.221410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284966E-07 -0.273281E-03 0.175943E-02 + Hartree pot. SCF incomplete : -0.559129E-07 0.664071E-05 0.222751E-05 + Pulay + GGA : -0.156884E-04 -0.183945E+00 -0.224246E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.137280E-05 0.661124E-03 -0.107379E-02 + atom # 490 + Hellmann-Feynman : -0.964941E-01 0.234318E+00 -0.197922E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147716E-02 0.150429E-02 -0.848361E-02 + Hartree pot. SCF incomplete : -0.981912E-05 -0.407337E-05 -0.201111E-05 + Pulay + GGA : 0.946362E-01 -0.235023E+00 0.204616E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.390538E-03 0.795318E-03 0.584538E-01 + atom # 491 + Hellmann-Feynman : -0.108825E+00 -0.626507E-01 0.196810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106144E-03 0.423125E-04 0.458410E-02 + Hartree pot. SCF incomplete : 0.150277E-05 0.487339E-06 -0.678523E-05 + Pulay + GGA : 0.106415E+00 0.612580E-01 -0.197885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.230209E-02 -0.134985E-02 -0.617538E-02 + atom # 492 + Hellmann-Feynman : -0.322403E-04 -0.999682E-01 0.146235E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.840475E-08 0.494259E-03 0.580797E-03 + Hartree pot. SCF incomplete : -0.437660E-08 0.480069E-06 0.167101E-04 + Pulay + GGA : 0.315048E-04 0.955576E-01 -0.146807E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.731544E-06 -0.391586E-02 -0.566004E-01 + atom # 493 + Hellmann-Feynman : -0.139063E+00 -0.803288E-01 -0.263186E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.305357E-04 -0.167736E-04 -0.981231E-04 + Hartree pot. SCF incomplete : 0.124051E-06 0.158259E-06 -0.110499E-04 + Pulay + GGA : 0.139004E+00 0.802932E-01 0.262388E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.892974E-04 -0.521990E-04 -0.188900E-03 + atom # 494 + Hellmann-Feynman : -0.128123E-01 -0.790090E-01 -0.186470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150204E-04 -0.137995E-04 -0.151774E-02 + Hartree pot. SCF incomplete : 0.902129E-06 0.300417E-06 0.130956E-05 + Pulay + GGA : 0.116156E-01 0.757013E-01 0.154878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.121077E-02 -0.332125E-02 -0.331088E-01 + atom # 495 + Hellmann-Feynman : -0.126561E-04 -0.912400E-01 -0.713354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127922E-08 0.170662E-05 -0.984080E-04 + Hartree pot. SCF incomplete : 0.948947E-08 0.221201E-06 0.237838E-05 + Pulay + GGA : 0.114270E-04 0.878024E-01 0.674544E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.122085E-05 -0.343564E-02 -0.389052E-01 + atom # 496 + Hellmann-Feynman : -0.294255E-02 -0.166625E-02 0.538611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.880206E-05 -0.467044E-05 0.112237E-03 + Hartree pot. SCF incomplete : 0.635065E-06 -0.407887E-06 -0.726727E-05 + Pulay + GGA : 0.306073E-02 0.173717E-02 -0.537314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.110012E-03 0.658375E-04 0.140137E-02 + atom # 497 + Hellmann-Feynman : 0.617116E-03 -0.349106E-01 0.493090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.856320E-05 0.481661E-06 0.204555E-03 + Hartree pot. SCF incomplete : 0.865452E-06 -0.236555E-06 -0.123437E-05 + Pulay + GGA : -0.560084E-03 0.349787E-01 -0.492842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.664601E-04 0.682767E-04 0.450758E-03 + atom # 498 + Hellmann-Feynman : -0.996287E-05 -0.407503E-01 -0.525045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209909E-08 -0.114205E-04 -0.141323E-03 + Hartree pot. SCF incomplete : -0.151148E-07 0.265092E-06 -0.267834E-05 + Pulay + GGA : 0.927690E-05 0.409062E-01 0.525260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.698987E-06 0.144777E-03 0.716348E-04 + atom # 499 + Hellmann-Feynman : -0.178064E+00 -0.102835E+00 0.673940E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.682427E-07 0.244332E-05 0.354987E-03 + Hartree pot. SCF incomplete : -0.102810E-05 -0.427986E-05 -0.100932E-04 + Pulay + GGA : 0.176963E+00 0.102190E+00 -0.676855E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.110234E-02 -0.647011E-03 -0.256982E-02 + atom # 500 + Hellmann-Feynman : 0.187705E-01 0.586595E-01 -0.506935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.792856E-05 0.218201E-04 -0.243576E-03 + Hartree pot. SCF incomplete : 0.102013E-05 0.368657E-05 -0.167458E-05 + Pulay + GGA : -0.186456E-01 -0.587130E-01 0.507453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.118026E-03 -0.280356E-04 0.272497E-03 + atom # 501 + Hellmann-Feynman : 0.324518E-05 -0.440385E-01 0.132909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230524E-07 0.300314E-04 -0.159466E-03 + Hartree pot. SCF incomplete : -0.121091E-07 0.821559E-05 -0.763346E-05 + Pulay + GGA : -0.224439E-05 0.436015E-01 -0.132591E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : 0.965636E-06 -0.398766E-03 0.151079E-03 + atom # 502 + Hellmann-Feynman : 0.462824E+01 0.267212E+01 -0.533031E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102325E-01 -0.587398E-02 0.171440E-01 + Hartree pot. SCF incomplete : 0.774735E-05 0.785054E-05 0.664614E-06 + Pulay + GGA : -0.462756E+01 -0.267160E+01 0.537232E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.954587E-02 -0.534622E-02 0.591587E-01 + atom # 503 + Hellmann-Feynman : -0.205117E+00 -0.192567E+00 0.233319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214565E-03 -0.552678E-05 0.203145E-02 + Hartree pot. SCF incomplete : 0.413588E-05 -0.399170E-05 -0.199200E-05 + Pulay + GGA : 0.203370E+00 0.190635E+00 -0.242453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.195757E-02 -0.194129E-02 -0.710418E-02 + atom # 504 + Hellmann-Feynman : 0.145680E-03 0.844139E-01 -0.249996E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914679E-06 0.157451E-02 -0.129106E-01 + Hartree pot. SCF incomplete : 0.981617E-07 -0.121459E-04 -0.754101E-05 + Pulay + GGA : -0.112132E-03 -0.899630E-01 0.254491E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.327317E-04 -0.398666E-02 0.320300E-01 + atom # 505 + Hellmann-Feynman : -0.686927E-03 0.894050E-03 -0.680996E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259789E-05 0.544020E-04 0.758731E-02 + Hartree pot. SCF incomplete : 0.891003E-07 -0.297199E-06 -0.685906E-05 + Pulay + GGA : 0.684426E-03 -0.882892E-03 0.698936E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.500993E-05 0.652630E-04 0.186984E+00 + atom # 506 + Hellmann-Feynman : -0.292051E-03 -0.253045E-03 0.989713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165214E-04 0.238604E-04 -0.527279E+00 + Hartree pot. SCF incomplete : -0.215335E-07 -0.148364E-07 -0.128443E-04 + Pulay + GGA : 0.271956E-03 0.277153E-03 -0.936103E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.359523E-05 0.479530E-04 0.879912E-02 + atom # 507 + Hellmann-Feynman : -0.137371E-04 -0.728934E-04 0.136439E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.564079E-05 -0.348823E-04 -0.428648E-01 + Hartree pot. SCF incomplete : -0.570219E-07 -0.523952E-09 0.187426E-04 + Pulay + GGA : 0.198577E-04 0.140152E-03 -0.137082E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.117044E-04 0.323755E-04 -0.492784E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2878E-05 + | Change of sum of eigenvalues : 0.4579E-02 eV + | Change of total energy : 0.3073E-06 eV + | Change of forces : 0.3555E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 79 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 554.697 s 554.710 s + | Charge density & force component update : 451.132 s 451.161 s + | Density mixing : 0.066 s 0.020 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.123 s 26.124 s + | Hartree pot. SCF incomplete forces : 18.134 s 18.161 s + | Integration : 24.871 s 24.873 s + | Solution of K.-S. eqns. : 34.165 s 34.174 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.273 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 80 + + Date : 20240614, Time : 171551.478 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001471 + | Charge integration error : 0.0000001471 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.439243E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148443E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.439353E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146898 eV/Angstrom + | Dipole correction potential jump : -0.15717011 eV + Time summed over all CPUs for potential: real work 12415.974 s, elapsed 13157.783 s + | RMS charge density error from multipole expansion : 0.425883E-01 + | Average real-space part of the electrostatic potential : -0.24845462 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11848.411 s, elapsed 12684.371 s + | Time get_set_full_local_matrix_scalapack: 1.983700 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.871 s + Finished solving standard eigenproblem + | Time : 21.532 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97472228 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986170 eV (relative to internal zero) + | Occupation number: 1.99962238 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158331 eV (relative to internal zero) + | Occupation number: 0.65710269 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827839 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828222 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.27899915 Ha -13298292.83125662 eV + | XC energy correction : -34227.86625449 Ha -931387.62926549 eV + | XC potential correction : 44477.76844304 Ha 1210301.65880547 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91280511 Ha 25848.44258133 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017398 Ha -0.00473437 eV + | --------------------------- + | Total energy : -839808.62520293 Ha -22852355.40681322 eV + | Total energy, T -> 0 : -839808.62537691 Ha -22852355.41154759 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62555090 Ha -22852355.41628196 eV + + Derived energy quantities: + | Kinetic energy : 852310.23427938 Ha 23192541.49826124 eV + | Electrostatic energy : -1657890.99322782 Ha -45113509.27580898 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293401 Ha -2.25674932 eV + | Sum of eigenvalues per atom : -26229.37442062 eV + | Total energy (T->0) per atom : -45073.67931272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.271 s + | Time get_set_full_local_matrix_scalapack: 1.888673 s + Time summed over all CPUs for getting density from density matrix: real work 18160.606 s, elapsed 19990.272 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.941243 s + Evaluating density matrix + Finished density matrix calculation + | Time : 77.469 s + | Time get_set_full_local_matrix_scalapack: 4.487018 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.521287E-05 0.125734E+00 0.196812E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268535E-08 -0.141342E-03 0.458396E-02 + Hartree pot. SCF incomplete : -0.100454E-07 -0.158465E-05 -0.762282E-05 + Pulay + GGA : 0.621345E-05 -0.122954E+00 -0.197887E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.987849E-06 0.263659E-02 -0.617203E-02 + atom # 2 + Hellmann-Feynman : 0.865717E-01 0.500485E-01 0.146238E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.463502E-03 -0.308504E-03 0.581323E-03 + Hartree pot. SCF incomplete : -0.414935E-06 -0.598746E-07 0.118606E-04 + Pulay + GGA : -0.827601E-01 -0.478497E-01 -0.146810E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.334765E-02 0.189026E-02 -0.565901E-01 + atom # 3 + Hellmann-Feynman : -0.158535E-04 0.160580E+00 -0.263162E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.442208E-08 0.359113E-04 -0.980361E-04 + Hartree pot. SCF incomplete : -0.168885E-07 -0.102719E-05 -0.728550E-05 + Pulay + GGA : 0.160455E-04 -0.160509E+00 0.262313E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.179503E-06 0.105926E-03 -0.190186E-03 + atom # 4 + Hellmann-Feynman : -0.180816E-04 -0.249558E-04 -0.171834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125134E-08 0.390314E-07 -0.150281E-02 + Hartree pot. SCF incomplete : 0.492111E-08 -0.115452E-06 -0.329636E-06 + Pulay + GGA : 0.174984E-04 -0.161649E-04 0.144721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.577040E-06 -0.411972E-04 -0.286158E-01 + atom # 5 + Hellmann-Feynman : 0.790514E-01 0.455354E-01 -0.713271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649358E-06 0.484930E-06 -0.988061E-04 + Hartree pot. SCF incomplete : -0.365580E-06 -0.111650E-06 0.119549E-05 + Pulay + GGA : -0.760891E-01 -0.438521E-01 0.674466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.296137E-02 0.168367E-02 -0.389018E-01 + atom # 6 + Hellmann-Feynman : -0.358125E-05 0.340649E-02 0.538511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186938E-08 0.105611E-04 0.112103E-03 + Hartree pot. SCF incomplete : 0.625653E-08 -0.181300E-06 -0.144191E-05 + Pulay + GGA : 0.269568E-05 -0.353999E-02 -0.537217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.881173E-06 -0.123119E-03 0.140435E-02 + atom # 7 + Hellmann-Feynman : -0.256931E-04 -0.929521E-04 0.558541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758696E-08 0.420230E-06 0.238333E-03 + Hartree pot. SCF incomplete : 0.112066E-07 -0.706519E-07 0.241133E-05 + Pulay + GGA : 0.253519E-04 0.934776E-04 -0.558276E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.337598E-06 0.875085E-06 0.505475E-03 + atom # 8 + Hellmann-Feynman : 0.354131E-01 0.203483E-01 -0.524997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104001E-04 0.612313E-05 -0.141383E-03 + Hartree pot. SCF incomplete : 0.115999E-06 -0.813940E-07 0.719785E-06 + Pulay + GGA : -0.355476E-01 -0.204241E-01 0.525207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.124017E-03 -0.696685E-04 0.691658E-04 + atom # 9 + Hellmann-Feynman : -0.136622E-04 0.205368E+00 0.673911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432325E-08 0.876399E-06 0.353766E-03 + Hartree pot. SCF incomplete : 0.169624E-07 0.552480E-05 -0.621841E-05 + Pulay + GGA : 0.165029E-04 -0.204083E+00 -0.676841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.286198E-05 0.129158E-02 -0.258192E-02 + atom # 10 + Hellmann-Feynman : -0.665292E-05 -0.311952E-04 -0.425931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386053E-07 -0.192748E-06 -0.253931E-03 + Hartree pot. SCF incomplete : 0.283217E-07 -0.124369E-05 0.952645E-05 + Pulay + GGA : 0.871334E-05 0.381598E-04 0.427168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.205014E-05 0.552809E-05 0.991953E-03 + atom # 11 + Hellmann-Feynman : 0.382595E-01 0.220989E-01 0.132938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248748E-04 -0.150079E-04 -0.160282E-03 + Hartree pot. SCF incomplete : -0.325881E-05 -0.468442E-05 -0.447474E-05 + Pulay + GGA : -0.378882E-01 -0.218647E-01 -0.132633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.343186E-03 0.214530E-03 0.140913E-03 + atom # 12 + Hellmann-Feynman : 0.356617E-03 -0.534396E+01 -0.532827E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153346E-05 0.118165E-01 0.171371E-01 + Hartree pot. SCF incomplete : -0.178109E-07 -0.179324E-04 0.521618E-05 + Pulay + GGA : -0.487310E-03 0.534311E+01 0.537029E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.129177E-03 0.109468E-01 0.591636E-01 + atom # 13 + Hellmann-Feynman : -0.909926E-04 -0.296171E-03 0.560070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132229E-06 -0.118428E-06 0.162086E-02 + Hartree pot. SCF incomplete : -0.388837E-07 0.362076E-07 -0.792051E-06 + Pulay + GGA : 0.918450E-04 0.288298E-03 -0.570990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : 0.681301E-06 -0.795539E-05 -0.930004E-02 + atom # 14 + Hellmann-Feynman : -0.730658E-01 -0.425105E-01 -0.249990E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130537E-02 -0.743568E-03 -0.128795E-01 + Hartree pot. SCF incomplete : 0.293113E-05 0.549162E-05 -0.282794E-05 + Pulay + GGA : 0.778542E-01 0.452402E-01 0.254481E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.348605E-02 0.199169E-02 0.320289E-01 + atom # 15 + Hellmann-Feynman : -0.103790E+00 0.111453E+00 0.197961E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189745E-03 -0.234258E-03 0.488165E-02 + Hartree pot. SCF incomplete : -0.490116E-06 0.341775E-05 -0.343207E-05 + Pulay + GGA : 0.995510E-01 -0.106462E+00 -0.198875E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.404952E-02 0.475974E-02 -0.426068E-02 + atom # 16 + Hellmann-Feynman : -0.111988E-04 0.122075E+00 0.144053E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.424874E-07 -0.726269E-03 -0.966063E-03 + Hartree pot. SCF incomplete : -0.345223E-08 0.172503E-05 0.368696E-05 + Pulay + GGA : 0.106411E-04 -0.115888E+00 -0.144657E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.518690E-06 0.546281E-02 -0.614341E-01 + atom # 17 + Hellmann-Feynman : -0.717590E-01 -0.246350E-01 -0.845736E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141995E-04 0.211966E-04 -0.577750E-04 + Hartree pot. SCF incomplete : -0.249366E-06 -0.947045E-06 -0.618295E-05 + Pulay + GGA : 0.717432E-01 0.245386E-01 0.844120E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.191509E-05 -0.762429E-04 -0.225598E-03 + atom # 18 + Hellmann-Feynman : -0.619690E-01 0.504921E-01 -0.186563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456007E-05 0.199477E-04 -0.151795E-02 + Hartree pot. SCF incomplete : -0.109541E-05 -0.796207E-06 -0.174146E-05 + Pulay + GGA : 0.597390E-01 -0.478692E-01 0.154971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.223566E-02 0.264202E-02 -0.331119E-01 + atom # 19 + Hellmann-Feynman : -0.101661E-04 0.487341E-02 -0.655524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522868E-08 0.194182E-04 -0.901802E-04 + Hartree pot. SCF incomplete : -0.141248E-07 0.176641E-06 0.115295E-05 + Pulay + GGA : 0.992172E-05 -0.372270E-02 0.618621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.263735E-06 0.117030E-02 -0.369918E-01 + atom # 20 + Hellmann-Feynman : -0.618569E-01 -0.690389E-01 0.496820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429145E-05 0.110881E-06 0.108846E-03 + Hartree pot. SCF incomplete : -0.233489E-07 0.177023E-05 -0.380316E-05 + Pulay + GGA : 0.618179E-01 0.686790E-01 -0.496233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.346693E-04 -0.358018E-03 0.692673E-03 + atom # 21 + Hellmann-Feynman : -0.305915E-01 0.168769E-01 0.493112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462354E-05 -0.723401E-05 0.204299E-03 + Hartree pot. SCF incomplete : -0.113607E-05 -0.108119E-05 0.156494E-05 + Pulay + GGA : 0.306211E-01 -0.169517E-01 -0.492872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : 0.237996E-04 -0.831147E-04 0.445453E-03 + atom # 22 + Hellmann-Feynman : 0.543818E-07 -0.468630E-01 -0.503454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418590E-08 -0.102682E-04 -0.134301E-03 + Hartree pot. SCF incomplete : -0.825593E-08 0.268543E-06 0.172640E-05 + Pulay + GGA : -0.861334E-06 0.466346E-01 0.503462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.819394E-06 -0.238389E-03 -0.124281E-03 + atom # 23 + Hellmann-Feynman : 0.954212E-01 0.252522E-01 0.793087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170418E-05 -0.115060E-04 0.339260E-03 + Hartree pot. SCF incomplete : 0.146204E-04 -0.445415E-05 -0.127754E-04 + Pulay + GGA : -0.957641E-01 -0.235373E-01 -0.795702E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.326599E-03 0.169889E-02 -0.228939E-02 + atom # 24 + Hellmann-Feynman : 0.413661E-01 -0.456114E-01 -0.506915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224553E-04 -0.407072E-05 -0.244115E-03 + Hartree pot. SCF incomplete : 0.605033E-06 -0.364876E-05 0.222060E-05 + Pulay + GGA : -0.414642E-01 0.455412E-01 0.507427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.749862E-04 -0.778870E-04 0.270175E-03 + atom # 25 + Hellmann-Feynman : 0.141541E-04 -0.660851E-01 0.792507E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170171E-08 -0.153952E-04 -0.175984E-03 + Hartree pot. SCF incomplete : -0.842911E-08 0.583855E-05 0.586116E-05 + Pulay + GGA : -0.135915E-04 0.664459E-01 -0.797094E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.552531E-06 0.351287E-03 -0.628786E-03 + atom # 26 + Hellmann-Feynman : 0.209659E+00 -0.389365E+00 -0.145668E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202399E-02 -0.688002E-03 0.462798E-02 + Hartree pot. SCF incomplete : -0.728062E-05 0.798586E-05 -0.117186E-04 + Pulay + GGA : -0.213851E+00 0.397882E+00 0.146422E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.217487E-02 0.783705E-02 0.800613E-01 + atom # 27 + Hellmann-Feynman : -0.644693E-01 0.273462E+00 0.233317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997472E-04 0.192295E-03 0.203660E-02 + Hartree pot. SCF incomplete : 0.119803E-05 0.610794E-05 -0.294367E-05 + Pulay + GGA : 0.636524E-01 -0.270961E+00 -0.242428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.715974E-03 0.269933E-02 -0.707800E-02 + atom # 28 + Hellmann-Feynman : 0.499133E-04 -0.902802E+00 -0.120911E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150539E-05 -0.355771E-04 -0.480432E-02 + Hartree pot. SCF incomplete : -0.206839E-07 0.216686E-04 -0.837609E-05 + Pulay + GGA : -0.259122E-04 0.907110E+00 0.126046E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.254858E-04 0.429385E-02 0.465465E-01 + atom # 29 + Hellmann-Feynman : 0.324220E-02 0.187158E-01 0.192128E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217345E-03 -0.476311E-04 0.531960E-02 + Hartree pot. SCF incomplete : -0.123113E-05 0.247845E-06 -0.368884E-05 + Pulay + GGA : -0.359921E-02 -0.185941E-01 -0.192978E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.140889E-03 0.742859E-04 -0.318748E-02 + atom # 30 + Hellmann-Feynman : -0.242949E-01 0.137265E+00 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.453577E-04 -0.751677E-03 -0.195877E-02 + Hartree pot. SCF incomplete : 0.155996E-05 -0.320117E-05 0.720713E-06 + Pulay + GGA : 0.225081E-01 -0.132032E+00 -0.144402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.173986E-02 0.447803E-02 -0.674123E-01 + atom # 31 + Hellmann-Feynman : 0.620783E-01 -0.211673E-01 -0.127317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100150E-04 0.724751E-05 -0.381542E-04 + Hartree pot. SCF incomplete : 0.428523E-06 0.269625E-06 -0.583091E-05 + Pulay + GGA : -0.619751E-01 0.210991E-01 0.127189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.113621E-03 -0.607318E-04 -0.172036E-03 + atom # 32 + Hellmann-Feynman : -0.279670E-01 0.491679E-01 -0.209010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279647E-04 0.136438E-04 -0.150145E-02 + Hartree pot. SCF incomplete : 0.142714E-05 0.316313E-06 -0.265169E-05 + Pulay + GGA : 0.265134E-01 -0.480222E-01 0.178908E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.148019E-02 0.115974E-02 -0.316056E-01 + atom # 33 + Hellmann-Feynman : -0.597981E-02 0.708684E-01 -0.679726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199836E-06 -0.183500E-05 -0.774437E-04 + Hartree pot. SCF incomplete : 0.107003E-06 -0.366187E-06 0.160454E-05 + Pulay + GGA : 0.710482E-02 -0.692325E-01 0.644268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.112492E-02 0.163363E-02 -0.355347E-01 + atom # 34 + Hellmann-Feynman : 0.324198E-01 0.157156E-01 0.534671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.506793E-05 0.184635E-04 0.865067E-04 + Hartree pot. SCF incomplete : 0.203703E-05 0.399667E-06 -0.516904E-05 + Pulay + GGA : -0.324774E-01 -0.157600E-01 -0.534548E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.605825E-04 -0.255053E-04 0.204445E-03 + atom # 35 + Hellmann-Feynman : 0.127156E-01 -0.754161E-02 0.446464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334704E-05 -0.161802E-04 0.172175E-03 + Hartree pot. SCF incomplete : 0.785663E-06 -0.295630E-06 0.242230E-05 + Pulay + GGA : -0.126120E-01 0.736132E-02 -0.446563E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.101036E-03 -0.196764E-03 0.751229E-04 + atom # 36 + Hellmann-Feynman : -0.510390E-01 0.353262E-01 -0.453470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328320E-05 -0.435267E-05 -0.116315E-03 + Hartree pot. SCF incomplete : -0.909019E-06 -0.106878E-05 0.390645E-05 + Pulay + GGA : 0.510508E-01 -0.355522E-01 0.453297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : 0.758747E-05 -0.231387E-03 -0.285298E-03 + atom # 37 + Hellmann-Feynman : 0.695586E-01 -0.106349E+00 0.605617E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215599E-05 -0.607681E-05 0.271699E-03 + Hartree pot. SCF incomplete : -0.160349E-04 0.136279E-04 0.236652E-04 + Pulay + GGA : -0.697308E-01 0.106203E+00 -0.606127E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.186135E-03 -0.139063E-03 -0.214748E-03 + atom # 38 + Hellmann-Feynman : -0.100284E-01 0.567768E-01 -0.486403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.618055E-07 -0.757203E-05 -0.226721E-03 + Hartree pot. SCF incomplete : -0.473075E-06 0.174547E-05 0.113101E-04 + Pulay + GGA : 0.978460E-02 -0.568077E-01 0.485940E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.244196E-03 -0.367543E-04 -0.678663E-03 + atom # 39 + Hellmann-Feynman : -0.102240E+00 0.495320E-01 0.138728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254378E-04 0.802778E-05 -0.140506E-03 + Hartree pot. SCF incomplete : -0.948945E-07 0.259376E-05 0.642801E-05 + Pulay + GGA : 0.101944E+00 -0.491048E-01 -0.139771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.321724E-03 0.437788E-03 -0.117712E-02 + atom # 40 + Hellmann-Feynman : 0.239001E-01 -0.114059E+00 -0.141880E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.883186E-04 0.269543E-04 0.646268E-02 + Hartree pot. SCF incomplete : -0.823461E-05 0.182572E-05 0.151723E-04 + Pulay + GGA : -0.241567E-01 0.113765E+00 0.142691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : -0.353157E-03 -0.264973E-03 0.875841E-01 + atom # 41 + Hellmann-Feynman : 0.986745E-01 -0.180130E+00 0.274735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206728E-04 -0.160647E-05 0.185886E-02 + Hartree pot. SCF incomplete : -0.136975E-04 0.344536E-04 -0.329528E-05 + Pulay + GGA : -0.988557E-01 0.179897E+00 -0.278264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : -0.215568E-03 -0.200285E-03 -0.167296E-02 + atom # 42 + Hellmann-Feynman : 0.268363E-01 -0.910977E-01 -0.211213E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978982E-03 0.952931E-03 -0.696457E-02 + Hartree pot. SCF incomplete : 0.383339E-04 -0.961823E-05 0.189875E-04 + Pulay + GGA : -0.277937E-01 0.912844E-01 0.217587E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.598709E-04 0.113005E-02 0.567958E-01 + atom # 43 + Hellmann-Feynman : 0.176696E-01 -0.630447E-02 0.192140E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836919E-04 0.183588E-03 0.531939E-02 + Hartree pot. SCF incomplete : -0.528507E-06 -0.148220E-05 -0.376985E-05 + Pulay + GGA : -0.177390E-01 0.593113E-02 -0.192990E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : 0.137679E-04 -0.191232E-03 -0.317892E-02 + atom # 44 + Hellmann-Feynman : 0.494902E-01 0.286890E-01 0.142768E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203199E-03 -0.158084E-03 -0.298115E-02 + Hartree pot. SCF incomplete : -0.253354E-05 -0.215573E-05 0.163212E-05 + Pulay + GGA : -0.478203E-01 -0.277251E-01 -0.143442E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.146422E-02 0.803673E-03 -0.703971E-01 + atom # 45 + Hellmann-Feynman : 0.127112E-01 0.643588E-01 -0.127238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107549E-04 0.644452E-05 -0.381356E-04 + Hartree pot. SCF incomplete : 0.354667E-06 0.809627E-06 -0.667121E-05 + Pulay + GGA : -0.127208E-01 -0.642355E-01 0.127111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.144206E-05 0.130458E-03 -0.171918E-03 + atom # 46 + Hellmann-Feynman : -0.318889E-01 -0.184113E-01 -0.192627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433728E-06 -0.155126E-06 -0.148349E-02 + Hartree pot. SCF incomplete : -0.914920E-06 -0.341832E-06 -0.237473E-05 + Pulay + GGA : 0.295892E-01 0.170393E-01 0.165131E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.230102E-02 -0.137250E-02 -0.289816E-01 + atom # 47 + Hellmann-Feynman : 0.128604E-01 0.742107E-02 -0.770360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336863E-05 -0.103393E-05 -0.578348E-04 + Hartree pot. SCF incomplete : -0.494389E-06 -0.798645E-07 0.318635E-05 + Pulay + GGA : -0.117607E-01 -0.681121E-02 0.733430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.109580E-02 0.608747E-03 -0.369845E-01 + atom # 48 + Hellmann-Feynman : 0.297582E-01 0.202717E-01 0.534686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134883E-04 -0.135022E-04 0.866329E-04 + Hartree pot. SCF incomplete : 0.349235E-06 -0.849018E-08 -0.606433E-05 + Pulay + GGA : -0.298443E-01 -0.202752E-01 -0.534557E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.722385E-04 -0.169744E-04 0.209782E-03 + atom # 49 + Hellmann-Feynman : -0.248691E-01 -0.143084E-01 0.454947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788665E-05 -0.393128E-05 0.201472E-03 + Hartree pot. SCF incomplete : 0.389190E-07 -0.574488E-06 0.299566E-05 + Pulay + GGA : 0.248714E-01 0.143166E-01 -0.455061E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.557799E-05 0.374989E-05 0.905397E-04 + atom # 50 + Hellmann-Feynman : 0.997627E-01 0.576444E-01 -0.465294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110738E-04 -0.624819E-05 -0.113253E-03 + Hartree pot. SCF incomplete : 0.204802E-07 -0.813847E-07 0.414661E-05 + Pulay + GGA : -0.996796E-01 -0.575886E-01 0.464853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.719659E-04 0.495304E-04 -0.549523E-03 + atom # 51 + Hellmann-Feynman : -0.573675E-01 0.113366E+00 0.605760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458118E-05 0.464237E-05 0.271255E-03 + Hartree pot. SCF incomplete : 0.632964E-06 -0.242048E-04 0.205465E-04 + Pulay + GGA : 0.571435E-01 -0.113412E+00 -0.606265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.227948E-03 -0.659844E-04 -0.213699E-03 + atom # 52 + Hellmann-Feynman : 0.425071E-01 0.246424E-01 -0.460119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163177E-04 0.844809E-05 -0.279716E-03 + Hartree pot. SCF incomplete : 0.443314E-06 0.341560E-06 0.164452E-04 + Pulay + GGA : -0.426879E-01 -0.247228E-01 0.459844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.164072E-03 -0.716566E-04 -0.537682E-03 + atom # 53 + Hellmann-Feynman : 0.337383E-01 0.195261E-01 0.170979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711428E-05 -0.546854E-05 -0.141966E-03 + Hartree pot. SCF incomplete : 0.551804E-06 0.227567E-05 -0.172073E-04 + Pulay + GGA : -0.338782E-01 -0.195871E-01 -0.170708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.146521E-03 -0.642592E-04 0.112450E-03 + atom # 54 + Hellmann-Feynman : -0.867570E-01 0.775193E-01 -0.141878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517186E-04 -0.317228E-04 0.644889E-02 + Hartree pot. SCF incomplete : 0.291411E-06 -0.323491E-05 0.148872E-04 + Pulay + GGA : 0.863377E-01 -0.775810E-01 0.142689E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.470746E-03 -0.967361E-04 0.875904E-01 + atom # 55 + Hellmann-Feynman : 0.255813E-01 0.146439E-01 0.193738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391474E-04 -0.223335E-04 0.200517E-02 + Hartree pot. SCF incomplete : -0.356458E-07 0.181721E-06 -0.804948E-06 + Pulay + GGA : -0.261078E-01 -0.149366E-01 -0.198587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.565711E-03 -0.314863E-03 -0.284414E-02 + atom # 56 + Hellmann-Feynman : -0.404901E-01 -0.235760E-01 -0.175554E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554828E-03 0.331489E-03 -0.661876E-02 + Hartree pot. SCF incomplete : -0.137317E-04 -0.119353E-04 -0.281091E-04 + Pulay + GGA : 0.393961E-01 0.228970E-01 0.181949E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.552881E-03 -0.359519E-03 0.573045E-01 + atom # 57 + Hellmann-Feynman : 0.444087E-01 -0.145381E+00 0.197962E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.916826E-04 0.252808E-03 0.488174E-02 + Hartree pot. SCF incomplete : 0.179584E-05 -0.203367E-05 -0.343002E-05 + Pulay + GGA : -0.422056E-01 0.139212E+00 -0.198876E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.211320E-02 -0.591797E-02 -0.426203E-02 + atom # 58 + Hellmann-Feynman : 0.106786E+00 -0.893632E-01 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592973E-03 0.353533E-03 -0.195874E-02 + Hartree pot. SCF incomplete : -0.211676E-05 0.309272E-05 0.753083E-06 + Pulay + GGA : -0.103145E+00 0.851994E-01 -0.144402E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.304545E-02 -0.380713E-02 -0.674146E-01 + atom # 59 + Hellmann-Feynman : -0.573342E-01 -0.498757E-01 -0.845432E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249382E-04 0.306799E-05 -0.576083E-04 + Hartree pot. SCF incomplete : 0.192989E-06 0.804404E-06 -0.702550E-05 + Pulay + GGA : 0.572387E-01 0.499100E-01 0.843855E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.703646E-04 0.381499E-04 -0.222330E-03 + atom # 60 + Hellmann-Feynman : 0.284075E-01 -0.487216E-01 -0.209114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213217E-05 -0.309252E-04 -0.150137E-02 + Hartree pot. SCF incomplete : 0.109386E-05 0.378267E-06 -0.264863E-05 + Pulay + GGA : -0.281129E-01 0.468306E-01 0.179010E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.293612E-03 -0.192155E-02 -0.316078E-01 + atom # 61 + Hellmann-Feynman : 0.583778E-01 -0.405635E-01 -0.679840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244592E-05 0.225845E-05 -0.772420E-04 + Hartree pot. SCF incomplete : 0.744326E-07 0.891391E-06 0.237105E-05 + Pulay + GGA : -0.563756E-01 0.406842E-01 0.644372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.199985E-02 0.123893E-03 -0.355421E-01 + atom # 62 + Hellmann-Feynman : -0.908475E-01 -0.190379E-01 0.496841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242285E-05 0.408696E-05 0.109279E-03 + Hartree pot. SCF incomplete : -0.913625E-06 -0.134248E-05 -0.431501E-05 + Pulay + GGA : 0.905064E-01 0.191965E-01 -0.496245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.339530E-03 0.161309E-03 0.700831E-03 + atom # 63 + Hellmann-Feynman : -0.267165E-03 0.148887E-01 0.446476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157015E-04 0.606600E-05 0.172431E-03 + Hartree pot. SCF incomplete : 0.877721E-09 0.130940E-05 0.269971E-05 + Pulay + GGA : 0.151794E-03 -0.147002E-01 -0.446571E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.131072E-03 0.195863E-03 0.801530E-04 + atom # 64 + Hellmann-Feynman : 0.510044E-02 -0.618657E-01 -0.453509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496068E-05 -0.792979E-06 -0.116175E-03 + Hartree pot. SCF incomplete : -0.686573E-06 0.571404E-06 0.352379E-05 + Pulay + GGA : -0.530463E-02 0.620006E-01 0.453340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.209843E-03 0.134676E-03 -0.281556E-03 + atom # 65 + Hellmann-Feynman : 0.696079E-01 0.699371E-01 0.793130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121821E-04 0.995836E-05 0.336734E-03 + Hartree pot. SCF incomplete : 0.282205E-05 0.152999E-04 -0.163967E-04 + Pulay + GGA : -0.683239E-01 -0.710644E-01 -0.795733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.127467E-02 -0.110200E-02 -0.228279E-02 + atom # 66 + Hellmann-Feynman : 0.440949E-01 -0.370402E-01 -0.486430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598837E-05 0.355317E-05 -0.226744E-03 + Hartree pot. SCF incomplete : 0.191375E-05 -0.347034E-06 0.117460E-04 + Pulay + GGA : -0.442661E-01 0.368626E-01 0.485970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : -0.175328E-03 -0.174351E-03 -0.674846E-03 + atom # 67 + Hellmann-Feynman : -0.814773E-02 -0.113361E+00 0.138796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627699E-05 -0.262929E-04 -0.141535E-03 + Hartree pot. SCF incomplete : -0.127720E-05 -0.244580E-05 0.195951E-05 + Pulay + GGA : 0.834946E-02 0.112911E+00 -0.139836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.194173E-03 -0.478784E-03 -0.117911E-02 + atom # 68 + Hellmann-Feynman : -0.232494E+00 0.375846E+00 -0.145662E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426390E-03 0.215882E-02 0.460911E-02 + Hartree pot. SCF incomplete : 0.854216E-05 -0.647479E-05 -0.815523E-05 + Pulay + GGA : 0.237699E+00 -0.383652E+00 0.146417E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.564038E-02 -0.565433E-02 0.801005E-01 + atom # 69 + Hellmann-Feynman : -0.106683E+00 0.175523E+00 0.275027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107066E-04 -0.194002E-04 0.185773E-02 + Hartree pot. SCF incomplete : 0.149901E-04 -0.339033E-04 -0.184331E-05 + Pulay + GGA : 0.106382E+00 -0.175508E+00 -0.278570E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.296886E-03 -0.388841E-04 -0.168748E-02 + atom # 70 + Hellmann-Feynman : -0.653468E-01 0.684994E-01 -0.211215E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129764E-02 0.398933E-03 -0.697686E-02 + Hartree pot. SCF incomplete : 0.664221E-06 0.311550E-04 0.227663E-04 + Pulay + GGA : 0.650839E-01 -0.694958E-01 0.217590E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.103541E-02 -0.566360E-03 0.568015E-01 + atom # 71 + Hellmann-Feynman : 0.108814E+00 -0.626509E-01 0.196810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106144E-03 0.423102E-04 0.458412E-02 + Hartree pot. SCF incomplete : -0.135379E-05 0.401134E-06 -0.776757E-05 + Pulay + GGA : -0.106404E+00 0.612590E-01 -0.197885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.230317E-02 -0.134921E-02 -0.617566E-02 + atom # 72 + Hellmann-Feynman : 0.105675E+00 -0.609439E-01 0.144052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594202E-03 0.302137E-03 -0.966332E-03 + Hartree pot. SCF incomplete : 0.734357E-06 -0.776361E-06 0.368661E-05 + Pulay + GGA : -0.100320E+00 0.578455E-01 -0.144657E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.476149E-02 -0.279698E-02 -0.614368E-01 + atom # 73 + Hellmann-Feynman : 0.139069E+00 -0.803539E-01 -0.263231E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.305357E-04 -0.167802E-04 -0.981289E-04 + Hartree pot. SCF incomplete : -0.157731E-06 0.461029E-06 -0.746417E-05 + Pulay + GGA : -0.139011E+00 0.803184E-01 0.262390E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.890342E-04 -0.518061E-04 -0.189672E-03 + atom # 74 + Hellmann-Feynman : 0.128019E-01 -0.790165E-01 -0.186464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150138E-04 -0.138022E-04 -0.151775E-02 + Hartree pot. SCF incomplete : -0.120935E-05 0.158299E-06 -0.196994E-05 + Pulay + GGA : -0.116052E-01 0.757084E-01 0.154875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.121044E-02 -0.332175E-02 -0.331088E-01 + atom # 75 + Hellmann-Feynman : 0.415218E-02 -0.246469E-02 -0.655511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159248E-04 -0.830784E-05 -0.898067E-04 + Hartree pot. SCF incomplete : 0.611762E-06 -0.369196E-06 0.169566E-05 + Pulay + GGA : -0.313433E-02 0.185518E-02 0.618607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.103438E-02 -0.618188E-03 -0.369918E-01 + atom # 76 + Hellmann-Feynman : 0.296494E-02 -0.168446E-02 0.538596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879883E-05 -0.468009E-05 0.112220E-03 + Hartree pot. SCF incomplete : -0.126808E-05 -0.280454E-06 -0.187538E-05 + Pulay + GGA : -0.308314E-02 0.175604E-02 -0.537305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : -0.110672E-03 0.666203E-04 0.140174E-02 + atom # 77 + Hellmann-Feynman : -0.620889E-03 -0.349141E-01 0.493077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.857818E-05 0.487663E-06 0.204543E-03 + Hartree pot. SCF incomplete : -0.878801E-06 -0.180851E-07 0.203634E-05 + Pulay + GGA : 0.563154E-03 0.349820E-01 -0.492831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.671924E-04 0.683011E-04 0.452282E-03 + atom # 78 + Hellmann-Feynman : -0.406776E-01 0.235408E-01 -0.503499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.850292E-05 0.519355E-05 -0.134053E-03 + Hartree pot. SCF incomplete : 0.583327E-06 0.209376E-07 0.107079E-05 + Pulay + GGA : 0.404707E-01 -0.234200E-01 0.503514E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.214872E-03 0.125972E-03 -0.118466E-03 + atom # 79 + Hellmann-Feynman : 0.178042E+00 -0.102842E+00 0.673932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758148E-07 0.242053E-05 0.355087E-03 + Hartree pot. SCF incomplete : 0.121697E-05 -0.383247E-05 -0.983747E-05 + Pulay + GGA : -0.176938E+00 0.102198E+00 -0.676849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.110544E-02 -0.645138E-03 -0.257158E-02 + atom # 80 + Hellmann-Feynman : -0.187998E-01 0.586616E-01 -0.506949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.793201E-05 0.217832E-04 -0.243554E-03 + Hartree pot. SCF incomplete : -0.122826E-05 0.351062E-05 0.224724E-05 + Pulay + GGA : 0.186740E-01 -0.587120E-01 0.507461E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : -0.119009E-03 -0.251124E-04 0.270695E-03 + atom # 81 + Hellmann-Feynman : -0.573219E-01 0.331723E-01 0.792223E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135846E-04 0.778699E-05 -0.175175E-03 + Hartree pot. SCF incomplete : 0.214081E-05 -0.508251E-05 0.134850E-05 + Pulay + GGA : 0.576231E-01 -0.333408E-01 -0.796673E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.289705E-03 -0.165791E-03 -0.618888E-03 + atom # 82 + Hellmann-Feynman : -0.462845E+01 0.267266E+01 -0.532944E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102302E-01 -0.587085E-02 0.171403E-01 + Hartree pot. SCF incomplete : -0.887629E-05 0.939364E-05 0.666966E-05 + Pulay + GGA : 0.462777E+01 -0.267229E+01 0.537152E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.954287E-02 -0.549435E-02 0.592275E-01 + atom # 83 + Hellmann-Feynman : 0.205088E+00 -0.192620E+00 0.233321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214543E-03 -0.550775E-05 0.203157E-02 + Hartree pot. SCF incomplete : -0.224385E-05 -0.685949E-05 -0.218555E-05 + Pulay + GGA : -0.203343E+00 0.190695E+00 -0.242458E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.195677E-02 -0.193817E-02 -0.710696E-02 + atom # 84 + Hellmann-Feynman : -0.781541E+00 0.451031E+00 -0.120893E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331969E-04 0.422948E-04 -0.480160E-02 + Hartree pot. SCF incomplete : 0.745115E-05 -0.162574E-04 -0.447222E-05 + Pulay + GGA : 0.785303E+00 -0.453186E+00 0.126031E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.373546E-02 -0.212912E-02 0.465752E-01 + atom # 85 + Hellmann-Feynman : 0.146088E+00 0.844456E-01 0.195469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319351E-03 -0.203122E-03 0.485939E-02 + Hartree pot. SCF incomplete : 0.153207E-05 0.878513E-06 -0.600781E-05 + Pulay + GGA : -0.139763E+00 -0.807950E-01 -0.196593E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.600788E-02 0.344833E-02 -0.638228E-02 + atom # 86 + Hellmann-Feynman : 0.152152E+00 -0.229665E-01 0.144520E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705663E-03 -0.196937E-03 -0.119023E-02 + Hartree pot. SCF incomplete : -0.158492E-05 0.132452E-05 0.501440E-05 + Pulay + GGA : -0.145218E+00 0.224505E-01 -0.145136E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.622751E-02 -0.711660E-03 -0.627516E-01 + atom # 87 + Hellmann-Feynman : -0.658374E-02 -0.377154E-02 -0.622369E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263531E-04 0.157533E-04 -0.654707E-04 + Hartree pot. SCF incomplete : -0.760846E-06 -0.650503E-06 -0.577698E-05 + Pulay + GGA : 0.648820E-02 0.371852E-02 0.620650E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.699482E-04 -0.379148E-04 -0.243169E-03 + atom # 88 + Hellmann-Feynman : 0.746935E-01 0.283443E-01 -0.186576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195567E-04 -0.596956E-05 -0.151791E-02 + Hartree pot. SCF incomplete : -0.480540E-06 0.133689E-05 -0.135118E-05 + Pulay + GGA : -0.712726E-01 -0.277888E-01 0.154981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.344000E-02 0.550815E-03 -0.331134E-01 + atom # 89 + Hellmann-Feynman : 0.535886E-01 -0.143399E-01 -0.655655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241782E-04 0.124163E-04 -0.928390E-04 + Hartree pot. SCF incomplete : -0.972722E-07 0.738139E-06 0.199274E-05 + Pulay + GGA : -0.516779E-01 0.136903E-01 0.621651E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.193480E-02 -0.636498E-03 -0.340941E-01 + atom # 90 + Hellmann-Feynman : -0.819678E-01 -0.473597E-01 0.516245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897639E-05 0.528441E-05 0.120778E-03 + Hartree pot. SCF incomplete : 0.304076E-06 0.767657E-06 -0.310198E-05 + Pulay + GGA : 0.818583E-01 0.473001E-01 -0.515513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : -0.100283E-03 -0.535455E-04 0.849331E-03 + atom # 91 + Hellmann-Feynman : 0.298846E-01 0.179906E-01 0.493107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389901E-05 0.802916E-05 0.204387E-03 + Hartree pot. SCF incomplete : -0.196838E-06 0.124721E-05 0.170594E-05 + Pulay + GGA : -0.299710E-01 -0.179727E-01 -0.492865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.905583E-04 0.271665E-04 0.448089E-03 + atom # 92 + Hellmann-Feynman : -0.169895E-01 -0.682620E-01 -0.485471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.781594E-05 0.125566E-04 -0.118369E-03 + Hartree pot. SCF incomplete : -0.171571E-06 -0.487263E-06 0.149938E-05 + Pulay + GGA : 0.167836E-01 0.682093E-01 0.485158E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : -0.213881E-03 -0.406146E-04 -0.430125E-03 + atom # 93 + Hellmann-Feynman : 0.428009E-01 0.245559E-01 0.812280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120820E-05 -0.830536E-06 0.261545E-03 + Hartree pot. SCF incomplete : 0.584291E-05 0.126996E-04 -0.392150E-05 + Pulay + GGA : -0.417352E-01 -0.239463E-01 -0.814196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.107032E-02 0.621432E-03 -0.165913E-02 + atom # 94 + Hellmann-Feynman : -0.602588E-01 -0.130636E-01 -0.506927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144232E-04 -0.179977E-04 -0.244079E-03 + Hartree pot. SCF incomplete : -0.116578E-05 0.293088E-06 0.593838E-05 + Pulay + GGA : 0.602320E-01 0.131970E-01 0.507433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : -0.423599E-04 0.115748E-03 0.268013E-03 + atom # 95 + Hellmann-Feynman : -0.104518E-01 -0.335300E-01 0.169445E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157187E-04 0.362029E-05 -0.181074E-03 + Hartree pot. SCF incomplete : 0.482235E-06 0.379805E-05 -0.259532E-05 + Pulay + GGA : 0.109654E-01 0.337624E-01 -0.169734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.529832E-03 0.239774E-03 -0.472565E-03 + atom # 96 + Hellmann-Feynman : -0.101389E+01 -0.584529E+00 -0.136742E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.543973E-02 -0.309565E-02 0.580885E-02 + Hartree pot. SCF incomplete : 0.715374E-06 0.341155E-05 -0.214214E-05 + Pulay + GGA : 0.102682E+01 0.591898E+00 0.137480E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.749183E-02 0.427641E-02 0.796715E-01 + atom # 97 + Hellmann-Feynman : 0.269225E+00 -0.813146E-01 0.233397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114822E-03 -0.181945E-03 0.202759E-02 + Hartree pot. SCF incomplete : 0.307996E-05 -0.324498E-06 -0.398610E-05 + Pulay + GGA : -0.266662E+00 0.807767E-01 -0.242507E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.268153E-02 -0.720176E-03 -0.708632E-02 + atom # 98 + Hellmann-Feynman : -0.251236E+00 -0.339406E-01 -0.197930E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559168E-03 -0.198694E-02 -0.844451E-02 + Hartree pot. SCF incomplete : 0.831767E-06 0.141286E-04 -0.172662E-05 + Pulay + GGA : 0.250956E+00 0.358992E-01 0.204616E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.838207E-03 -0.142684E-04 0.584126E-01 + atom # 99 + Hellmann-Feynman : 0.103779E+00 0.111468E+00 0.197959E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189816E-03 -0.234268E-03 0.488162E-02 + Hartree pot. SCF incomplete : 0.471724E-06 0.343582E-05 -0.341329E-05 + Pulay + GGA : -0.995407E-01 -0.106478E+00 -0.198873E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.404933E-02 0.475968E-02 -0.426053E-02 + atom # 100 + Hellmann-Feynman : 0.561767E-01 0.143340E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487849E-03 -0.573412E-03 -0.119019E-02 + Hartree pot. SCF incomplete : 0.344709E-07 -0.151547E-05 0.515183E-05 + Pulay + GGA : -0.531533E-01 -0.137075E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.253556E-02 0.568971E-02 -0.627600E-01 + atom # 101 + Hellmann-Feynman : 0.717595E-01 -0.246291E-01 -0.845639E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141873E-04 0.211906E-04 -0.577801E-04 + Hartree pot. SCF incomplete : 0.255821E-06 -0.895182E-06 -0.614227E-05 + Pulay + GGA : -0.717441E-01 0.245333E-01 0.844025E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.152909E-05 -0.756008E-04 -0.225302E-03 + atom # 102 + Hellmann-Feynman : 0.619160E-01 0.504798E-01 -0.186550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455952E-05 0.199474E-04 -0.151795E-02 + Hartree pot. SCF incomplete : 0.108088E-05 -0.826985E-06 -0.173686E-05 + Pulay + GGA : -0.596878E-01 -0.478577E-01 0.154959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.223376E-02 0.264125E-02 -0.331115E-01 + atom # 103 + Hellmann-Feynman : 0.144181E-01 0.535469E-01 -0.655671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221536E-04 0.159521E-04 -0.929636E-04 + Hartree pot. SCF incomplete : 0.333395E-06 -0.100720E-05 0.209816E-05 + Pulay + GGA : -0.140034E-01 -0.516043E-01 0.621665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.437155E-03 0.195760E-02 -0.340970E-01 + atom # 104 + Hellmann-Feynman : 0.618740E-01 -0.690407E-01 0.496824E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429352E-05 0.858277E-07 0.108862E-03 + Hartree pot. SCF incomplete : -0.171726E-07 0.178145E-05 -0.381789E-05 + Pulay + GGA : -0.618361E-01 0.686809E-01 -0.496237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.335086E-04 -0.358003E-03 0.692304E-03 + atom # 105 + Hellmann-Feynman : 0.305710E-01 0.168927E-01 0.493110E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461375E-05 -0.723072E-05 0.204295E-03 + Hartree pot. SCF incomplete : 0.110309E-05 -0.110387E-05 0.156470E-05 + Pulay + GGA : -0.306009E-01 -0.169674E-01 -0.492870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : -0.241369E-04 -0.830809E-04 0.445702E-03 + atom # 106 + Hellmann-Feynman : -0.676512E-01 0.193671E-01 -0.485340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689963E-05 -0.137162E-04 -0.118387E-03 + Hartree pot. SCF incomplete : -0.471537E-07 -0.217211E-06 0.271132E-05 + Pulay + GGA : 0.674995E-01 -0.195082E-01 0.485024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : -0.144924E-03 -0.155005E-03 -0.431168E-03 + atom # 107 + Hellmann-Feynman : -0.954299E-01 0.252608E-01 0.793086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167430E-05 -0.115311E-04 0.339330E-03 + Hartree pot. SCF incomplete : -0.145408E-04 -0.455398E-05 -0.127504E-04 + Pulay + GGA : 0.957761E-01 -0.235463E-01 -0.795704E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.329956E-03 0.169838E-02 -0.229138E-02 + atom # 108 + Hellmann-Feynman : -0.413853E-01 -0.456082E-01 -0.506900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224515E-04 -0.401978E-05 -0.244140E-03 + Hartree pot. SCF incomplete : -0.631041E-06 -0.362534E-05 0.219304E-05 + Pulay + GGA : 0.414819E-01 0.455348E-01 0.507417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.735399E-04 -0.810606E-04 0.274645E-03 + atom # 109 + Hellmann-Feynman : -0.343206E-01 0.767017E-02 0.169455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123561E-04 0.108323E-04 -0.180491E-03 + Hartree pot. SCF incomplete : 0.710391E-05 0.687874E-05 0.673951E-05 + Pulay + GGA : 0.347626E-01 -0.733287E-02 -0.169755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.461449E-03 0.355012E-03 -0.473152E-03 + atom # 110 + Hellmann-Feynman : -0.209613E+00 -0.389618E+00 -0.145670E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202319E-02 -0.690905E-03 0.463068E-02 + Hartree pot. SCF incomplete : 0.714233E-05 0.786036E-05 -0.117461E-04 + Pulay + GGA : 0.213708E+00 0.398252E+00 0.146423E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.207962E-02 0.795121E-02 0.799705E-01 + atom # 111 + Hellmann-Feynman : 0.644165E-01 0.273478E+00 0.233338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100091E-03 0.192168E-03 0.203675E-02 + Hartree pot. SCF incomplete : -0.127773E-05 0.610795E-05 -0.299591E-05 + Pulay + GGA : -0.635931E-01 -0.270976E+00 -0.242446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.722020E-03 0.270043E-02 -0.707474E-02 + atom # 112 + Hellmann-Feynman : -0.154764E+00 -0.200838E+00 -0.197973E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201302E-02 0.522962E-03 -0.844868E-02 + Hartree pot. SCF incomplete : 0.306453E-05 -0.126647E-04 0.783375E-05 + Pulay + GGA : 0.156348E+00 0.199599E+00 0.204657E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.425215E-03 -0.728199E-03 0.583996E-01 + atom # 113 + Hellmann-Feynman : -0.693763E-05 0.189566E+00 0.187470E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241855E-07 -0.296895E-03 0.538394E-02 + Hartree pot. SCF incomplete : -0.633661E-08 -0.592146E-06 -0.198342E-05 + Pulay + GGA : 0.621047E-05 -0.183096E+00 -0.188460E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.757685E-06 0.617271E-02 -0.451654E-02 + atom # 114 + Hellmann-Feynman : 0.243174E-01 0.137285E+00 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453440E-04 -0.751684E-03 -0.195898E-02 + Hartree pot. SCF incomplete : -0.159013E-05 -0.320808E-05 0.734014E-06 + Pulay + GGA : -0.225321E-01 -0.132052E+00 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.173832E-02 0.447825E-02 -0.674125E-01 + atom # 115 + Hellmann-Feynman : 0.123700E-05 0.213628E-01 -0.133461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552672E-08 -0.141771E-04 -0.460169E-04 + Hartree pot. SCF incomplete : 0.209756E-07 -0.793505E-06 -0.571322E-05 + Pulay + GGA : -0.706832E-06 -0.213329E-01 0.133271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.556671E-06 0.150142E-04 -0.241756E-03 + atom # 116 + Hellmann-Feynman : -0.299296E-04 0.140331E+00 -0.211523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369098E-08 0.120758E-05 -0.152007E-02 + Hartree pot. SCF incomplete : -0.863470E-08 0.451863E-06 -0.238282E-05 + Pulay + GGA : 0.284655E-04 -0.136076E+00 0.179974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.146904E-05 0.425670E-02 -0.330717E-01 + atom # 117 + Hellmann-Feynman : 0.599809E-02 0.708894E-01 -0.679723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192124E-06 -0.183290E-05 -0.774410E-04 + Hartree pot. SCF incomplete : -0.119465E-06 -0.335821E-06 0.159311E-05 + Pulay + GGA : -0.712393E-02 -0.692528E-01 0.644264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.112577E-02 0.163442E-02 -0.355351E-01 + atom # 118 + Hellmann-Feynman : -0.111541E-04 0.755598E-01 0.566832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161419E-07 -0.104389E-04 0.956854E-04 + Hartree pot. SCF incomplete : -0.327770E-07 -0.471073E-06 -0.433681E-05 + Pulay + GGA : 0.117565E-04 -0.758605E-01 -0.566185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.553515E-06 -0.311639E-03 0.738397E-03 + atom # 119 + Hellmann-Feynman : -0.582901E-05 -0.419908E-02 0.449605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134478E-07 -0.388517E-05 0.202249E-03 + Hartree pot. SCF incomplete : 0.297738E-07 0.635158E-08 0.326032E-05 + Pulay + GGA : 0.580590E-05 0.408759E-02 -0.449399E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.679200E-08 -0.115374E-03 0.411151E-03 + atom # 120 + Hellmann-Feynman : 0.510492E-01 0.353301E-01 -0.453477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328138E-05 -0.435795E-05 -0.116324E-03 + Hartree pot. SCF incomplete : 0.934035E-06 -0.103297E-05 0.387672E-05 + Pulay + GGA : -0.510619E-01 -0.355551E-01 0.453303E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : -0.845259E-05 -0.230455E-03 -0.285715E-03 + atom # 121 + Hellmann-Feynman : 0.136331E-04 -0.108474E+00 0.704516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103294E-07 -0.412577E-04 0.303824E-03 + Hartree pot. SCF incomplete : 0.587648E-07 -0.739063E-05 -0.212450E-04 + Pulay + GGA : -0.126813E-04 0.109736E+00 -0.707018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.102088E-05 0.121346E-02 -0.221916E-02 + atom # 122 + Hellmann-Feynman : -0.108635E-04 0.202998E-01 -0.495539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198034E-07 -0.107222E-04 -0.247775E-03 + Hartree pot. SCF incomplete : 0.758083E-07 -0.206648E-05 0.896503E-06 + Pulay + GGA : 0.961123E-05 -0.205542E-01 0.495354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.115671E-05 -0.267252E-03 -0.431218E-03 + atom # 123 + Hellmann-Feynman : 0.102296E+00 0.495347E-01 0.138715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254438E-04 0.800889E-05 -0.140499E-03 + Hartree pot. SCF incomplete : 0.309920E-07 0.250043E-05 0.624795E-05 + Pulay + GGA : -0.101999E+00 -0.491069E-01 -0.139756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.322245E-03 0.438304E-03 -0.117549E-02 + atom # 124 + Hellmann-Feynman : -0.349111E-04 -0.343564E-01 -0.141375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566649E-06 0.323651E-04 0.666980E-02 + Hartree pot. SCF incomplete : -0.142961E-06 0.139138E-05 -0.248358E-04 + Pulay + GGA : 0.137007E-04 0.348791E-01 0.142183E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.219200E-04 0.556438E-03 0.874097E-01 + atom # 125 + Hellmann-Feynman : 0.247004E-04 -0.102676E+00 0.349018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127549E-06 -0.927578E-04 0.204302E-02 + Hartree pot. SCF incomplete : 0.973436E-07 -0.138832E-04 -0.194961E-05 + Pulay + GGA : -0.232670E-04 0.105508E+00 -0.356410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.140320E-05 0.272558E-02 -0.535171E-02 + atom # 126 + Hellmann-Feynman : -0.266922E-01 -0.910312E-01 -0.211223E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977485E-03 0.952617E-03 -0.696462E-02 + Hartree pot. SCF incomplete : -0.383872E-04 -0.966697E-05 0.187317E-04 + Pulay + GGA : 0.277280E-01 0.912163E-01 0.217598E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.199456E-04 0.112799E-02 0.568053E-01 + atom # 127 + Hellmann-Feynman : 0.218631E-01 0.127974E-01 0.193085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670639E-05 -0.150497E-04 0.552617E-02 + Hartree pot. SCF incomplete : 0.216237E-05 0.145786E-05 -0.305617E-05 + Pulay + GGA : -0.209982E-01 -0.123004E-01 -0.193754E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.873770E-03 0.483344E-03 -0.116233E-02 + atom # 128 + Hellmann-Feynman : 0.170579E-04 0.236182E+00 0.141947E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106117E-07 -0.225386E-03 -0.345737E-02 + Hartree pot. SCF incomplete : -0.216266E-07 0.486459E-05 0.862303E-06 + Pulay + GGA : -0.166912E-04 -0.228752E+00 -0.142644E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.334508E-06 0.720984E-02 -0.731743E-01 + atom # 129 + Hellmann-Feynman : -0.178560E+00 -0.103114E+00 -0.133543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.276368E-04 -0.151360E-04 -0.386304E-04 + Hartree pot. SCF incomplete : 0.218934E-07 0.460829E-06 -0.755268E-05 + Pulay + GGA : 0.178496E+00 0.103077E+00 0.133601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.911780E-04 -0.516981E-04 0.113427E-04 + atom # 130 + Hellmann-Feynman : 0.474860E-01 0.552636E-01 -0.158741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444291E-05 0.509240E-05 -0.151579E-02 + Hartree pot. SCF incomplete : 0.210394E-06 -0.110371E-05 -0.209199E-05 + Pulay + GGA : -0.452271E-01 -0.539357E-01 0.131977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.225471E-02 0.133180E-02 -0.282824E-01 + atom # 131 + Hellmann-Feynman : 0.117650E-04 -0.365891E-01 -0.735256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.951112E-08 0.428937E-05 -0.838387E-04 + Hartree pot. SCF incomplete : 0.752564E-08 0.343077E-05 0.297539E-05 + Pulay + GGA : -0.101542E-04 0.368070E-01 0.701533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.160884E-05 0.225642E-03 -0.338040E-01 + atom # 132 + Hellmann-Feynman : -0.781939E-01 -0.450894E-01 0.518210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118311E-04 -0.645662E-05 0.110235E-03 + Hartree pot. SCF incomplete : 0.936929E-06 -0.636311E-06 -0.400818E-05 + Pulay + GGA : 0.780550E-01 0.450233E-01 -0.517951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.149742E-03 -0.731707E-04 0.366013E-03 + atom # 133 + Hellmann-Feynman : 0.811323E-02 0.225648E-02 0.458382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554131E-05 0.449152E-05 0.207504E-03 + Hartree pot. SCF incomplete : -0.661263E-06 -0.806806E-06 0.206527E-05 + Pulay + GGA : -0.808504E-02 -0.231918E-02 -0.458136E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.330627E-04 -0.590139E-04 0.455403E-03 + atom # 134 + Hellmann-Feynman : 0.468923E-05 -0.123122E+00 -0.432484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.747651E-08 0.488253E-05 -0.107563E-03 + Hartree pot. SCF incomplete : 0.101654E-07 -0.635760E-07 0.573868E-05 + Pulay + GGA : -0.547896E-05 0.122802E+00 0.432501E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.787044E-06 -0.315384E-03 -0.849819E-04 + atom # 135 + Hellmann-Feynman : -0.165031E-01 -0.951105E-02 0.663075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224098E-04 -0.118668E-04 0.315761E-03 + Hartree pot. SCF incomplete : 0.339801E-04 0.962153E-05 -0.233342E-04 + Pulay + GGA : 0.165740E-01 0.957945E-02 -0.664609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.824569E-04 0.661610E-04 -0.124233E-02 + atom # 136 + Hellmann-Feynman : -0.731815E-01 0.572179E-01 -0.532095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110646E-06 0.109751E-04 -0.260309E-03 + Hartree pot. SCF incomplete : -0.606193E-05 -0.103414E-06 0.770194E-05 + Pulay + GGA : 0.729200E-01 -0.570627E-01 0.531788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.267659E-03 0.166062E-03 -0.559156E-03 + atom # 137 + Hellmann-Feynman : 0.214902E-04 -0.179792E+00 0.175977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138362E-07 -0.222704E-04 -0.160069E-03 + Hartree pot. SCF incomplete : -0.562760E-07 -0.203118E-05 0.172530E-04 + Pulay + GGA : -0.211889E-04 0.180051E+00 -0.176753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.231210E-06 0.234274E-03 -0.918677E-03 + atom # 138 + Hellmann-Feynman : -0.108617E-01 -0.642301E-02 -0.143522E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115510E-03 0.107328E-03 0.548270E-02 + Hartree pot. SCF incomplete : -0.350941E-05 -0.516443E-05 -0.109885E-04 + Pulay + GGA : 0.104794E-01 0.621324E-02 0.144346E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.270311E-03 -0.107601E-03 0.878486E-01 + atom # 139 + Hellmann-Feynman : 0.402755E-01 -0.914215E-01 0.242355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435844E-04 -0.744151E-04 0.205817E-02 + Hartree pot. SCF incomplete : -0.370597E-04 0.116051E-05 -0.164209E-05 + Pulay + GGA : -0.404892E-01 0.921201E-01 -0.248157E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.207217E-03 0.625330E-03 -0.374608E-02 + atom # 140 + Hellmann-Feynman : 0.598348E-04 -0.561935E-01 -0.186611E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687322E-06 0.301471E-04 -0.643625E-02 + Hartree pot. SCF incomplete : 0.552945E-08 0.556222E-05 0.188733E-04 + Pulay + GGA : -0.171457E-04 0.564797E-01 0.192933E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.433819E-04 0.321903E-03 0.568016E-01 + atom # 141 + Hellmann-Feynman : 0.164025E+00 -0.945186E-01 0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241093E-03 0.120228E-03 0.538391E-02 + Hartree pot. SCF incomplete : -0.327012E-06 0.136227E-07 -0.201166E-05 + Pulay + GGA : -0.158419E+00 0.912819E-01 -0.188465E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.536458E-02 -0.311645E-02 -0.451332E-02 + atom # 142 + Hellmann-Feynman : 0.204222E+00 -0.117820E+00 0.141944E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159959E-03 0.510895E-04 -0.345789E-02 + Hartree pot. SCF incomplete : 0.392923E-05 -0.302079E-05 0.960514E-06 + Pulay + GGA : -0.197796E+00 0.114102E+00 -0.142642E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.627023E-02 -0.366994E-02 -0.731861E-01 + atom # 143 + Hellmann-Feynman : 0.185786E-01 -0.107439E-01 -0.133486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130909E-04 0.850965E-05 -0.460952E-04 + Hartree pot. SCF incomplete : -0.699494E-06 0.119637E-05 -0.687923E-05 + Pulay + GGA : -0.185538E-01 0.107283E-01 0.133296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.110185E-04 -0.585548E-05 -0.242787E-03 + atom # 144 + Hellmann-Feynman : 0.716339E-01 0.135630E-01 -0.158753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211438E-05 -0.618070E-05 -0.151567E-02 + Hartree pot. SCF incomplete : -0.525220E-06 0.574549E-06 -0.146282E-05 + Pulay + GGA : -0.693148E-01 -0.123298E-01 0.131987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.232068E-02 0.122764E-02 -0.282829E-01 + atom # 145 + Hellmann-Feynman : -0.317795E-01 0.183434E-01 -0.735288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293052E-05 -0.755320E-06 -0.837857E-04 + Hartree pot. SCF incomplete : 0.272929E-05 -0.121337E-05 0.277421E-05 + Pulay + GGA : 0.319891E-01 -0.184888E-01 0.701566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.215302E-03 -0.147417E-03 -0.338024E-01 + atom # 146 + Hellmann-Feynman : 0.655185E-01 -0.377483E-01 0.566847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.878735E-05 0.507104E-05 0.958580E-04 + Hartree pot. SCF incomplete : 0.897140E-07 -0.163267E-06 -0.464258E-05 + Pulay + GGA : -0.658016E-01 0.379183E-01 -0.566196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : -0.291780E-03 0.174860E-03 0.741992E-03 + atom # 147 + Hellmann-Feynman : 0.601141E-02 0.602827E-02 0.458419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627794E-05 0.325953E-05 0.207465E-03 + Hartree pot. SCF incomplete : -0.217500E-06 0.151419E-06 0.269477E-05 + Pulay + GGA : -0.605888E-02 -0.596536E-02 -0.458173E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.414010E-04 0.663185E-04 0.455925E-03 + atom # 148 + Hellmann-Feynman : -0.106708E+00 0.616698E-01 -0.432522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428555E-05 -0.257414E-05 -0.107423E-03 + Hartree pot. SCF incomplete : -0.730911E-06 0.761516E-06 0.412391E-05 + Pulay + GGA : 0.106422E+00 -0.615004E-01 0.432541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.282558E-03 0.167589E-03 -0.842165E-04 + atom # 149 + Hellmann-Feynman : -0.939454E-01 0.542219E-01 0.704604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371659E-04 0.213498E-04 0.301791E-03 + Hartree pot. SCF incomplete : -0.355400E-05 0.153943E-04 -0.138303E-04 + Pulay + GGA : 0.950213E-01 -0.548377E-01 -0.707095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.103519E-02 -0.579127E-03 -0.220338E-02 + atom # 150 + Hellmann-Feynman : 0.129109E-01 -0.918402E-01 -0.532144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.974396E-05 -0.625230E-05 -0.261083E-03 + Hartree pot. SCF incomplete : -0.185416E-05 -0.268644E-05 0.118222E-04 + Pulay + GGA : -0.129326E-01 0.915590E-01 0.531838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : -0.138144E-04 -0.290111E-03 -0.555536E-03 + atom # 151 + Hellmann-Feynman : -0.155737E+00 0.901387E-01 0.176020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187418E-04 0.103640E-04 -0.160426E-03 + Hartree pot. SCF incomplete : -0.485796E-05 -0.774161E-05 0.722871E-05 + Pulay + GGA : 0.155948E+00 -0.902364E-01 -0.176777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.186610E-03 -0.951162E-04 -0.910717E-03 + atom # 152 + Hellmann-Feynman : -0.295012E-01 0.169173E-01 -0.141374E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670918E-05 0.418209E-04 0.666522E-02 + Hartree pot. SCF incomplete : -0.895670E-05 -0.768023E-05 -0.117738E-04 + Pulay + GGA : 0.299174E-01 -0.171663E-01 0.142182E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : 0.400470E-03 -0.214827E-03 0.874544E-01 + atom # 153 + Hellmann-Feynman : -0.590311E-01 0.805045E-01 0.242450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440825E-04 0.762863E-04 0.205824E-02 + Hartree pot. SCF incomplete : -0.147768E-04 -0.360427E-04 -0.226647E-05 + Pulay + GGA : 0.595167E-01 -0.810000E-01 -0.248256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.426743E-03 -0.455240E-03 -0.374934E-02 + atom # 154 + Hellmann-Feynman : -0.485840E-01 0.278737E-01 -0.186611E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159693E-04 0.721123E-05 -0.643457E-02 + Hartree pot. SCF incomplete : 0.144384E-04 0.375006E-05 0.899371E-05 + Pulay + GGA : 0.488905E-01 -0.280569E-01 0.192932E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.336964E-03 -0.172221E-03 0.567920E-01 + atom # 155 + Hellmann-Feynman : 0.148310E+00 0.344071E-01 0.197949E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281370E-03 -0.755549E-04 0.488188E-02 + Hartree pot. SCF incomplete : 0.278085E-05 -0.132538E-05 -0.341047E-05 + Pulay + GGA : -0.141866E+00 -0.332338E-01 -0.198863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.616488E-02 0.109641E-02 -0.426208E-02 + atom # 156 + Hellmann-Feynman : 0.130979E+00 -0.475886E-01 0.143746E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638284E-03 0.275111E-03 -0.195967E-02 + Hartree pot. SCF incomplete : -0.357373E-05 0.178386E-07 0.601101E-06 + Pulay + GGA : -0.125557E+00 0.465112E-01 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477994E-02 -0.802279E-03 -0.674138E-01 + atom # 157 + Hellmann-Feynman : 0.145220E-01 0.745256E-01 -0.844894E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106678E-04 -0.219876E-04 -0.578869E-04 + Hartree pot. SCF incomplete : -0.354118E-07 0.188833E-07 -0.643949E-05 + Pulay + GGA : -0.146004E-01 -0.744609E-01 0.843308E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.677155E-04 0.427678E-04 -0.222917E-03 + atom # 158 + Hellmann-Feynman : 0.121446E+00 -0.702139E-01 -0.211563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.993705E-06 -0.438518E-06 -0.151991E-02 + Hartree pot. SCF incomplete : 0.611831E-06 -0.703924E-07 -0.171354E-05 + Pulay + GGA : -0.117725E+00 0.680219E-01 0.180015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.372249E-02 -0.219257E-02 -0.330703E-01 + atom # 159 + Hellmann-Feynman : 0.644590E-01 -0.302879E-01 -0.679738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223400E-05 0.243280E-05 -0.773546E-04 + Hartree pot. SCF incomplete : -0.364875E-06 -0.247463E-06 0.189801E-05 + Pulay + GGA : -0.635800E-01 0.284596E-01 0.644280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.876405E-03 -0.182613E-02 -0.355340E-01 + atom # 160 + Hellmann-Feynman : -0.289027E-01 0.882820E-01 0.496877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198333E-05 -0.384324E-05 0.109015E-03 + Hartree pot. SCF incomplete : 0.709711E-06 0.147893E-06 -0.362093E-05 + Pulay + GGA : 0.286000E-01 -0.880610E-01 -0.496287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : -0.303975E-03 0.217265E-03 0.695315E-03 + atom # 161 + Hellmann-Feynman : -0.364773E-02 0.207780E-02 0.449617E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346256E-05 0.243608E-05 0.202017E-03 + Hartree pot. SCF incomplete : 0.547815E-07 0.323655E-06 0.353149E-05 + Pulay + GGA : 0.354191E-02 -0.201499E-02 -0.449410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.109230E-03 0.655763E-04 0.412750E-03 + atom # 162 + Hellmann-Feynman : 0.562291E-01 0.265966E-01 -0.453531E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184863E-05 0.483335E-05 -0.116329E-03 + Hartree pot. SCF incomplete : -0.312187E-06 0.801032E-06 0.167925E-05 + Pulay + GGA : -0.564437E-01 -0.264826E-01 0.453362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.216847E-03 0.119672E-03 -0.284302E-03 + atom # 163 + Hellmann-Feynman : -0.257794E-01 -0.954015E-01 0.793168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140102E-04 0.626057E-05 0.335589E-03 + Hartree pot. SCF incomplete : -0.591089E-06 -0.135761E-04 -0.564445E-05 + Pulay + GGA : 0.274068E-01 0.948522E-01 -0.795780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.161274E-02 -0.556642E-03 -0.228155E-02 + atom # 164 + Hellmann-Feynman : 0.176304E-01 -0.101800E-01 -0.495535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.899008E-05 0.488073E-05 -0.248198E-03 + Hartree pot. SCF incomplete : -0.411241E-06 0.233148E-05 0.606844E-05 + Pulay + GGA : -0.178693E-01 0.103141E-01 0.495342E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : -0.248342E-03 0.141268E-03 -0.434934E-03 + atom # 165 + Hellmann-Feynman : 0.942682E-01 0.638621E-01 0.138716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189666E-04 0.176224E-04 -0.142138E-03 + Hartree pot. SCF incomplete : -0.208720E-05 -0.359252E-05 0.212022E-06 + Pulay + GGA : -0.937615E-01 -0.638000E-01 -0.139742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.523626E-03 0.760954E-04 -0.116782E-02 + atom # 166 + Hellmann-Feynman : -0.441871E+00 0.134511E-01 -0.145660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159521E-02 -0.137329E-02 0.462703E-02 + Hartree pot. SCF incomplete : -0.131395E-05 -0.341044E-05 0.291125E-05 + Pulay + GGA : 0.451204E+00 -0.141329E-01 0.146414E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.773696E-02 -0.205843E-02 0.800730E-01 + atom # 167 + Hellmann-Feynman : -0.889603E-01 0.512583E-01 0.349241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788469E-04 0.457738E-04 0.204006E-02 + Hartree pot. SCF incomplete : -0.569822E-06 0.138797E-04 -0.386304E-05 + Pulay + GGA : 0.913782E-01 -0.526638E-01 -0.356656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.233854E-02 -0.134586E-02 -0.537881E-02 + atom # 168 + Hellmann-Feynman : -0.920803E-01 0.221593E-01 -0.211208E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325356E-03 -0.129367E-02 -0.696115E-02 + Hartree pot. SCF incomplete : -0.709083E-05 -0.166769E-04 -0.576181E-06 + Pulay + GGA : 0.927805E-01 -0.214268E-01 0.217585E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.101845E-02 -0.577851E-03 0.568029E-01 + atom # 169 + Hellmann-Feynman : 0.822015E-01 -0.235418E-01 0.190795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285128E-03 -0.262147E-03 0.522865E-02 + Hartree pot. SCF incomplete : -0.129675E-06 0.608410E-06 -0.452904E-05 + Pulay + GGA : -0.783753E-01 0.235132E-01 -0.191820E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.354100E-02 -0.290120E-03 -0.502733E-02 + atom # 170 + Hellmann-Feynman : 0.160971E+00 0.409783E-02 0.142213E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348579E-03 -0.715145E-04 -0.269077E-02 + Hartree pot. SCF incomplete : 0.186462E-05 -0.130654E-05 0.892499E-06 + Pulay + GGA : -0.155592E+00 -0.336890E-02 -0.142924E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.503274E-02 0.656105E-03 -0.738504E-01 + atom # 171 + Hellmann-Feynman : 0.279827E-02 -0.650411E-01 -0.180640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141915E-05 0.135831E-04 -0.557680E-04 + Hartree pot. SCF incomplete : 0.287991E-06 0.751656E-06 -0.616433E-05 + Pulay + GGA : -0.288860E-02 0.649779E-01 0.180220E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.914620E-04 -0.489417E-04 -0.481834E-03 + atom # 172 + Hellmann-Feynman : 0.565562E-01 -0.319138E-03 -0.209112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258229E-04 0.175163E-04 -0.150134E-02 + Hartree pot. SCF incomplete : 0.743214E-07 -0.904147E-06 -0.135725E-05 + Pulay + GGA : -0.548005E-01 0.942407E-03 0.179009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.178162E-02 0.639880E-03 -0.316064E-01 + atom # 173 + Hellmann-Feynman : 0.336468E-03 -0.312661E-01 -0.647084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236184E-05 -0.152271E-05 -0.934168E-04 + Hartree pot. SCF incomplete : 0.619605E-06 -0.379376E-06 0.286571E-05 + Pulay + GGA : -0.310563E-03 0.302292E-01 0.615950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : 0.288871E-04 -0.103885E-02 -0.312253E-01 + atom # 174 + Hellmann-Feynman : 0.471505E-02 -0.527061E-01 0.430630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.529400E-05 0.654798E-05 0.114242E-03 + Hartree pot. SCF incomplete : -0.611121E-06 0.690737E-06 -0.285222E-05 + Pulay + GGA : -0.470619E-02 0.527483E-01 -0.430887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.295525E-05 0.494900E-04 -0.145608E-03 + atom # 175 + Hellmann-Feynman : -0.128905E-01 -0.720757E-02 0.446505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123998E-04 0.114403E-04 0.172558E-03 + Hartree pot. SCF incomplete : -0.537585E-06 -0.297242E-06 0.266897E-05 + Pulay + GGA : 0.126745E-01 0.721597E-02 -0.446607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.228854E-03 0.195391E-04 0.735749E-04 + atom # 176 + Hellmann-Feynman : -0.610233E-01 -0.318474E-01 -0.414727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213400E-05 -0.175995E-05 -0.118585E-03 + Hartree pot. SCF incomplete : 0.600290E-09 -0.824276E-07 0.678587E-06 + Pulay + GGA : 0.609135E-01 0.317778E-01 0.413857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : -0.111992E-03 -0.714871E-04 -0.988133E-03 + atom # 177 + Hellmann-Feynman : -0.742194E-01 -0.113321E-01 0.769689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111055E-04 -0.165696E-04 0.254212E-03 + Hartree pot. SCF incomplete : -0.615966E-05 0.127915E-04 -0.383328E-05 + Pulay + GGA : 0.741467E-01 0.114601E-01 -0.769706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.677887E-04 0.124157E-03 0.233037E-03 + atom # 178 + Hellmann-Feynman : 0.542595E-01 -0.196989E-01 -0.486363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.599446E-05 0.255950E-05 -0.227006E-03 + Hartree pot. SCF incomplete : 0.594699E-06 -0.114784E-05 0.670911E-05 + Pulay + GGA : -0.541758E-01 0.199410E-01 0.485903E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.782955E-04 0.243579E-03 -0.680117E-03 + atom # 179 + Hellmann-Feynman : -0.285421E-01 -0.171153E-01 0.209682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247557E-05 -0.208545E-04 -0.156381E-03 + Hartree pot. SCF incomplete : 0.210347E-05 -0.375296E-05 -0.545109E-05 + Pulay + GGA : 0.284958E-01 0.173471E-01 -0.209671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : -0.417923E-04 0.207180E-03 -0.150439E-03 + atom # 180 + Hellmann-Feynman : -0.123899E+00 -0.608369E-01 -0.142048E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539554E-04 -0.155637E-02 0.913807E-02 + Hartree pot. SCF incomplete : -0.103579E-05 0.343794E-05 -0.339384E-05 + Pulay + GGA : 0.123235E+00 0.623815E-01 0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.718426E-03 -0.833553E-05 0.875091E-01 + atom # 181 + Hellmann-Feynman : -0.205129E+00 0.455498E-02 0.274890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.916035E-05 0.209486E-04 0.186074E-02 + Hartree pot. SCF incomplete : -0.430853E-05 -0.103547E-05 -0.594783E-05 + Pulay + GGA : 0.205041E+00 -0.427372E-02 -0.278421E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.831354E-04 0.301170E-03 -0.167550E-02 + atom # 182 + Hellmann-Feynman : 0.175185E-01 -0.116292E-01 -0.189698E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102622E-03 -0.886166E-03 -0.659816E-02 + Hartree pot. SCF incomplete : -0.173695E-05 0.574289E-05 0.695676E-05 + Pulay + GGA : -0.178338E-01 0.132544E-01 0.196192E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.419743E-03 0.744759E-03 0.583512E-01 + atom # 183 + Hellmann-Feynman : 0.206017E-01 0.831601E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353502E-03 -0.144077E-03 0.522835E-02 + Hartree pot. SCF incomplete : 0.468099E-06 -0.642602E-07 -0.502052E-05 + Pulay + GGA : -0.187121E-01 -0.798336E-01 -0.191821E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.153650E-02 0.318241E-02 -0.502820E-02 + atom # 184 + Hellmann-Feynman : 0.812964E-01 0.470196E-01 0.144507E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426544E-03 -0.286755E-03 -0.225843E-02 + Hartree pot. SCF incomplete : -0.159108E-05 -0.541712E-06 0.247420E-05 + Pulay + GGA : -0.773247E-01 -0.447248E-01 -0.145117E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.354355E-02 0.200756E-02 -0.632014E-01 + atom # 185 + Hellmann-Feynman : -0.549516E-01 0.349357E-01 -0.180724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105548E-04 -0.708729E-05 -0.557785E-04 + Hartree pot. SCF incomplete : 0.966950E-06 -0.151128E-05 -0.632450E-05 + Pulay + GGA : 0.548489E-01 -0.349782E-01 0.180306E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.911376E-04 -0.510836E-04 -0.480113E-03 + atom # 186 + Hellmann-Feynman : 0.121440E-01 0.694160E-02 -0.161141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.277070E-04 0.160409E-04 -0.150487E-02 + Hartree pot. SCF incomplete : -0.119032E-05 -0.108671E-05 -0.143820E-05 + Pulay + GGA : -0.116203E-01 -0.668304E-02 0.133867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.550211E-03 0.273510E-03 -0.287805E-01 + atom # 187 + Hellmann-Feynman : -0.305301E-01 -0.176833E-01 -0.653287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.980902E-05 -0.487302E-05 -0.988993E-04 + Hartree pot. SCF incomplete : 0.699841E-06 -0.345556E-06 0.269172E-05 + Pulay + GGA : 0.300369E-01 0.173721E-01 0.618700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.502268E-03 -0.316425E-03 -0.346837E-01 + atom # 188 + Hellmann-Feynman : -0.432665E-01 0.304903E-01 0.430623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318381E-05 -0.841212E-05 0.114588E-03 + Hartree pot. SCF incomplete : -0.132797E-06 0.586477E-07 -0.582905E-05 + Pulay + GGA : 0.433022E-01 -0.304893E-01 -0.430879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.387182E-04 -0.734640E-05 -0.146636E-03 + atom # 189 + Hellmann-Feynman : -0.311761E-01 -0.180425E-01 0.507730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120048E-04 -0.702131E-05 0.194439E-03 + Hartree pot. SCF incomplete : -0.843461E-06 -0.882647E-06 0.225169E-05 + Pulay + GGA : 0.310796E-01 0.179930E-01 -0.507838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.109410E-03 -0.574085E-04 0.878933E-04 + atom # 190 + Hellmann-Feynman : 0.788734E-02 0.446282E-02 -0.391066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158565E-04 -0.967512E-05 -0.109121E-03 + Hartree pot. SCF incomplete : -0.629206E-07 -0.144437E-06 0.252673E-05 + Pulay + GGA : -0.786954E-02 -0.444303E-02 0.390064E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.188363E-05 0.997109E-05 -0.110838E-02 + atom # 191 + Hellmann-Feynman : -0.468841E-01 -0.585985E-01 0.769747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100771E-04 0.193635E-04 0.254658E-03 + Hartree pot. SCF incomplete : -0.371188E-06 -0.301880E-04 -0.280556E-04 + Pulay + GGA : 0.469607E-01 0.585078E-01 -0.769731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.661871E-04 -0.101550E-03 0.242025E-03 + atom # 192 + Hellmann-Feynman : 0.103152E-01 0.590468E-02 -0.503285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135518E-04 0.700844E-05 -0.224535E-03 + Hartree pot. SCF incomplete : -0.450987E-06 -0.236558E-05 0.590357E-05 + Pulay + GGA : -0.100800E-01 -0.575637E-02 0.502860E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.248366E-03 0.152952E-03 -0.643209E-03 + atom # 193 + Hellmann-Feynman : -0.364939E-01 -0.211222E-01 0.126236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125696E-04 -0.763665E-05 -0.193688E-03 + Hartree pot. SCF incomplete : -0.695105E-05 0.624723E-05 0.511981E-05 + Pulay + GGA : 0.365317E-01 0.211427E-01 -0.126476E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.182597E-04 0.191678E-04 -0.428625E-03 + atom # 194 + Hellmann-Feynman : -0.114715E+00 -0.771146E-01 -0.142045E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141069E-02 0.792699E-03 0.913613E-02 + Hartree pot. SCF incomplete : -0.380243E-06 0.526403E-05 -0.280671E-05 + Pulay + GGA : 0.115726E+00 0.758344E-01 0.142829E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.399733E-03 -0.482260E-03 0.874698E-01 + atom # 195 + Hellmann-Feynman : -0.160070E+00 -0.925285E-01 0.221113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236311E-03 0.137203E-03 0.175735E-02 + Hartree pot. SCF incomplete : -0.370060E-06 -0.132022E-04 -0.281055E-05 + Pulay + GGA : 0.159309E+00 0.921245E-01 -0.223898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.524300E-03 -0.279929E-03 -0.102985E-02 + atom # 196 + Hellmann-Feynman : -0.389453E-01 -0.228581E-01 -0.184209E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114649E-02 -0.639208E-03 -0.745282E-02 + Hartree pot. SCF incomplete : -0.247405E-05 -0.136303E-04 0.107617E-04 + Pulay + GGA : 0.396932E-01 0.232623E-01 0.190794E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.401058E-03 -0.248624E-03 0.584139E-01 + atom # 197 + Hellmann-Feynman : -0.323197E-02 0.187101E-01 0.192126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217396E-03 -0.476509E-04 0.531965E-02 + Hartree pot. SCF incomplete : 0.121755E-05 0.253883E-06 -0.367611E-05 + Pulay + GGA : 0.358920E-02 -0.185894E-01 -0.192976E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.141055E-03 0.732981E-04 -0.318789E-02 + atom # 198 + Hellmann-Feynman : 0.839557E-01 0.137522E+00 0.142210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200711E-03 -0.327769E-03 -0.269077E-02 + Hartree pot. SCF incomplete : -0.255647E-06 0.276005E-05 0.410008E-06 + Pulay + GGA : -0.806365E-01 -0.133227E+00 -0.142922E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.311823E-02 0.397031E-02 -0.738610E-01 + atom # 199 + Hellmann-Feynman : -0.620884E-01 -0.211551E-01 -0.127326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100016E-04 0.726080E-05 -0.381428E-04 + Hartree pot. SCF incomplete : -0.421085E-06 0.270821E-06 -0.580931E-05 + Pulay + GGA : 0.619853E-01 0.210862E-01 0.127197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.113594E-03 -0.614245E-04 -0.173440E-03 + atom # 200 + Hellmann-Feynman : 0.279699E-01 0.492161E-01 -0.208993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279598E-04 0.136463E-04 -0.150145E-02 + Hartree pot. SCF incomplete : -0.143706E-05 0.352653E-06 -0.266869E-05 + Pulay + GGA : -0.265171E-01 -0.480685E-01 0.178892E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.147933E-02 0.116158E-02 -0.316048E-01 + atom # 201 + Hellmann-Feynman : -0.268730E-01 0.158973E-01 -0.647028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641702E-06 0.393838E-05 -0.932306E-04 + Hartree pot. SCF incomplete : -0.756680E-07 0.893552E-06 0.263369E-05 + Pulay + GGA : 0.260092E-01 -0.153962E-01 0.615892E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.864567E-03 0.505912E-03 -0.312266E-01 + atom # 202 + Hellmann-Feynman : -0.324033E-01 0.157185E-01 0.534681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505347E-05 0.184776E-04 0.865231E-04 + Hartree pot. SCF incomplete : -0.200931E-05 0.410510E-06 -0.526256E-05 + Pulay + GGA : 0.324593E-01 -0.157630E-01 -0.534560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.590697E-04 -0.256552E-04 0.202546E-03 + atom # 203 + Hellmann-Feynman : -0.127014E-01 -0.752301E-02 0.446466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335764E-05 -0.161729E-04 0.172175E-03 + Hartree pot. SCF incomplete : -0.809027E-06 -0.281140E-06 0.239667E-05 + Pulay + GGA : 0.125968E-01 0.734265E-02 -0.446565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.101993E-03 -0.196811E-03 0.755168E-04 + atom # 204 + Hellmann-Feynman : -0.580516E-01 -0.368268E-01 -0.414640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243707E-05 -0.161826E-05 -0.118393E-03 + Hartree pot. SCF incomplete : 0.138697E-06 -0.288324E-06 0.355925E-05 + Pulay + GGA : 0.579307E-01 0.367829E-01 0.413766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : -0.123166E-03 -0.458197E-04 -0.989191E-03 + atom # 205 + Hellmann-Feynman : -0.695671E-01 -0.106356E+00 0.605638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211818E-05 -0.607077E-05 0.271685E-03 + Hartree pot. SCF incomplete : 0.159035E-04 0.136702E-04 0.238596E-04 + Pulay + GGA : 0.697430E-01 0.106210E+00 -0.606149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.189684E-03 -0.138582E-03 -0.214936E-03 + atom # 206 + Hellmann-Feynman : 0.100260E-01 0.567763E-01 -0.486400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.815129E-07 -0.759485E-05 -0.226735E-03 + Hartree pot. SCF incomplete : 0.417092E-06 0.180061E-05 0.114002E-04 + Pulay + GGA : -0.978213E-02 -0.568064E-01 0.485936E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.244169E-03 -0.359578E-04 -0.678787E-03 + atom # 207 + Hellmann-Feynman : -0.291538E-01 -0.159929E-01 0.209727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170228E-04 0.116532E-04 -0.155761E-03 + Hartree pot. SCF incomplete : 0.268239E-07 -0.417995E-05 -0.159959E-04 + Pulay + GGA : 0.293148E-01 0.158668E-01 -0.209707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.143966E-03 -0.118603E-03 -0.151886E-03 + atom # 208 + Hellmann-Feynman : -0.240770E-01 -0.114072E+00 -0.141880E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874900E-04 0.265543E-04 0.646193E-02 + Hartree pot. SCF incomplete : 0.812912E-05 0.192280E-05 0.151419E-04 + Pulay + GGA : 0.242834E-01 0.113789E+00 0.142691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : 0.302049E-03 -0.254649E-03 0.875502E-01 + atom # 209 + Hellmann-Feynman : -0.986428E-01 -0.180061E+00 0.274646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204307E-04 -0.146603E-05 0.185872E-02 + Hartree pot. SCF incomplete : 0.136206E-04 0.346334E-04 -0.328721E-05 + Pulay + GGA : 0.988294E-01 0.179826E+00 -0.278171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : 0.220621E-03 -0.201393E-03 -0.166996E-02 + atom # 210 + Hellmann-Feynman : -0.113751E-02 0.205822E-01 -0.189674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.836825E-03 0.376577E-03 -0.660367E-02 + Hartree pot. SCF incomplete : 0.783720E-06 0.233005E-04 -0.250020E-04 + Pulay + GGA : 0.241912E-02 -0.217656E-01 0.196173E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.445569E-03 -0.783525E-03 0.583656E-01 + atom # 211 + Hellmann-Feynman : -0.218658E-01 0.128246E-01 0.193086E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.677489E-05 -0.150128E-04 0.552621E-02 + Hartree pot. SCF incomplete : -0.215927E-05 0.146255E-05 -0.307399E-05 + Pulay + GGA : 0.210015E-01 -0.123269E-01 -0.193754E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.873245E-03 0.484153E-03 -0.116227E-02 + atom # 212 + Hellmann-Feynman : -0.495155E-01 0.287059E-01 0.142769E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203219E-03 -0.158113E-03 -0.298102E-02 + Hartree pot. SCF incomplete : 0.254493E-05 -0.215731E-05 0.165036E-05 + Pulay + GGA : 0.478450E-01 -0.277415E-01 -0.143443E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.146474E-02 0.804043E-03 -0.703965E-01 + atom # 213 + Hellmann-Feynman : 0.178561E+00 -0.103150E+00 -0.133557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.276581E-04 -0.151488E-04 -0.386150E-04 + Hartree pot. SCF incomplete : 0.245994E-10 0.472177E-06 -0.755123E-05 + Pulay + GGA : -0.178498E+00 0.103113E+00 0.133614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.899506E-04 -0.515738E-04 0.109023E-04 + atom # 214 + Hellmann-Feynman : -0.474946E-01 0.552878E-01 -0.158732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444124E-05 0.508854E-05 -0.151579E-02 + Hartree pot. SCF incomplete : -0.215860E-06 -0.114117E-05 -0.206511E-05 + Pulay + GGA : 0.452336E-01 -0.539605E-01 0.131967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.225682E-02 0.133124E-02 -0.282824E-01 + atom # 215 + Hellmann-Feynman : -0.128515E-01 0.743195E-02 -0.770359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335818E-05 -0.104114E-05 -0.578225E-04 + Hartree pot. SCF incomplete : 0.482793E-06 -0.862551E-07 0.321491E-05 + Pulay + GGA : 0.117536E-01 -0.682137E-02 0.733429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.109404E-02 0.609455E-03 -0.369844E-01 + atom # 216 + Hellmann-Feynman : 0.782081E-01 -0.451002E-01 0.518226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118235E-04 -0.646211E-05 0.110229E-03 + Hartree pot. SCF incomplete : -0.911952E-06 -0.593499E-06 -0.405907E-05 + Pulay + GGA : -0.780721E-01 0.450335E-01 -0.517966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.146997E-03 -0.737601E-04 0.365903E-03 + atom # 217 + Hellmann-Feynman : -0.809351E-02 0.225610E-02 0.458396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554082E-05 0.449256E-05 0.207485E-03 + Hartree pot. SCF incomplete : 0.629308E-06 -0.836426E-06 0.209478E-05 + Pulay + GGA : 0.806543E-02 -0.231839E-02 -0.458148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.329908E-04 -0.586388E-04 0.457656E-03 + atom # 218 + Hellmann-Feynman : -0.997535E-01 0.576528E-01 -0.465319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110858E-04 -0.623182E-05 -0.113257E-03 + Hartree pot. SCF incomplete : -0.924960E-08 -0.102654E-06 0.417960E-05 + Pulay + GGA : 0.996693E-01 -0.575965E-01 0.464878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.731204E-04 0.500493E-04 -0.549630E-03 + atom # 219 + Hellmann-Feynman : 0.164858E-01 -0.951311E-02 0.663092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224013E-04 -0.118743E-04 0.315706E-03 + Hartree pot. SCF incomplete : -0.339217E-04 0.953798E-05 -0.232837E-04 + Pulay + GGA : -0.165526E-01 0.958126E-02 -0.664629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.782859E-04 0.658121E-04 -0.124369E-02 + atom # 220 + Hellmann-Feynman : 0.731763E-01 0.572307E-01 -0.532093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134244E-06 0.109830E-04 -0.260326E-03 + Hartree pot. SCF incomplete : 0.606639E-05 -0.201814E-06 0.776478E-05 + Pulay + GGA : -0.729165E-01 -0.570754E-01 0.531786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.265929E-03 0.166078E-03 -0.559818E-03 + atom # 221 + Hellmann-Feynman : -0.337184E-01 0.195243E-01 0.170923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711938E-05 -0.547321E-05 -0.142044E-03 + Hartree pot. SCF incomplete : -0.536260E-06 0.241501E-05 -0.172001E-04 + Pulay + GGA : 0.338591E-01 -0.195867E-01 -0.170650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.147344E-03 -0.654460E-04 0.113337E-03 + atom # 222 + Hellmann-Feynman : 0.107426E-01 -0.642366E-02 -0.143523E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116431E-03 0.107033E-03 0.548245E-02 + Hartree pot. SCF incomplete : 0.333790E-05 -0.524197E-05 -0.111357E-04 + Pulay + GGA : -0.104001E-01 0.621440E-02 0.144347E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.229446E-03 -0.107477E-03 0.878309E-01 + atom # 223 + Hellmann-Feynman : -0.402201E-01 -0.914055E-01 0.242328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438057E-04 -0.743445E-04 0.205811E-02 + Hartree pot. SCF incomplete : 0.369672E-04 0.886403E-06 -0.181151E-05 + Pulay + GGA : 0.404391E-01 0.921039E-01 -0.248128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.212110E-03 0.624941E-03 -0.374376E-02 + atom # 224 + Hellmann-Feynman : 0.406333E-01 -0.235844E-01 -0.175560E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.553483E-03 0.331733E-03 -0.661894E-02 + Hartree pot. SCF incomplete : 0.136337E-04 -0.119899E-04 -0.280116E-04 + Pulay + GGA : -0.394596E-01 0.229065E-01 0.181956E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.633863E-03 -0.358185E-03 0.573205E-01 + atom # 225 + Hellmann-Feynman : 0.222349E-04 -0.251199E-01 0.193090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326966E-08 -0.267197E-04 0.552653E-02 + Hartree pot. SCF incomplete : -0.103529E-07 -0.293085E-05 -0.331675E-05 + Pulay + GGA : -0.210559E-04 0.241183E-01 -0.193758E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.116543E-05 -0.103120E-02 -0.115792E-02 + atom # 226 + Hellmann-Feynman : -0.204159E+00 -0.117805E+00 0.141944E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159923E-03 0.510812E-04 -0.345798E-02 + Hartree pot. SCF incomplete : -0.393402E-05 -0.300042E-05 0.947618E-06 + Pulay + GGA : 0.197734E+00 0.114088E+00 -0.142642E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.626855E-02 -0.366907E-02 -0.731866E-01 + atom # 227 + Hellmann-Feynman : -0.300689E-04 0.206249E+00 -0.133589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637534E-08 0.326166E-04 -0.383509E-04 + Hartree pot. SCF incomplete : 0.103731E-07 0.700302E-06 -0.817754E-05 + Pulay + GGA : 0.301356E-04 -0.206176E+00 0.133646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.707549E-07 0.106607E-03 0.101572E-04 + atom # 228 + Hellmann-Feynman : 0.135750E-04 -0.186759E-04 -0.313175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164515E-08 0.153313E-06 -0.148693E-02 + Hartree pot. SCF incomplete : -0.385239E-08 0.291877E-06 -0.913046E-06 + Pulay + GGA : -0.131034E-04 -0.258560E-04 0.281958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.469325E-06 -0.440867E-04 -0.327050E-01 + atom # 229 + Hellmann-Feynman : 0.318067E-01 0.183436E-01 -0.735286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294373E-05 -0.757241E-06 -0.837957E-04 + Hartree pot. SCF incomplete : -0.275163E-05 -0.122392E-05 0.276970E-05 + Pulay + GGA : -0.320142E-01 -0.184890E-01 0.701566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.213200E-03 -0.147427E-03 -0.338004E-01 + atom # 230 + Hellmann-Feynman : 0.225695E-07 0.903210E-01 0.518331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430294E-08 0.130759E-04 0.110018E-03 + Hartree pot. SCF incomplete : 0.279312E-08 -0.118021E-05 -0.130334E-05 + Pulay + GGA : -0.368780E-06 -0.901557E-01 -0.518076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.347720E-06 0.177178E-03 0.363865E-03 + atom # 231 + Hellmann-Feynman : -0.204317E-05 0.138807E-04 0.497976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131759E-07 0.480279E-06 0.226054E-03 + Hartree pot. SCF incomplete : 0.151961E-08 0.309483E-06 0.228795E-05 + Pulay + GGA : 0.256953E-05 -0.110986E-04 -0.497385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.514703E-06 0.357179E-05 0.819922E-03 + atom # 232 + Hellmann-Feynman : 0.106707E+00 0.616622E-01 -0.432528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427924E-05 -0.256631E-05 -0.107427E-03 + Hartree pot. SCF incomplete : 0.766079E-06 0.746457E-06 0.411718E-05 + Pulay + GGA : -0.106422E+00 -0.614928E-01 0.432545E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.281538E-03 0.167492E-03 -0.855049E-04 + atom # 233 + Hellmann-Feynman : -0.922782E-05 0.189755E-01 0.663108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132034E-07 0.273039E-04 0.315527E-03 + Hartree pot. SCF incomplete : -0.744457E-07 -0.163546E-04 0.174004E-05 + Pulay + GGA : 0.121109E-04 -0.190541E-01 -0.664653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.279547E-05 -0.675904E-04 -0.122806E-02 + atom # 234 + Hellmann-Feynman : -0.110538E-04 0.375269E-05 -0.576476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610016E-08 -0.646941E-06 -0.266992E-03 + Hartree pot. SCF incomplete : -0.182070E-07 0.238304E-05 -0.150207E-05 + Pulay + GGA : 0.980829E-05 0.305841E-05 0.576025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.126979E-05 0.854720E-05 -0.719201E-03 + atom # 235 + Hellmann-Feynman : 0.155756E+00 0.901212E-01 0.175970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186949E-04 0.103306E-04 -0.160479E-03 + Hartree pot. SCF incomplete : 0.481695E-05 -0.780490E-05 0.716766E-05 + Pulay + GGA : -0.155965E+00 -0.902182E-01 -0.176727E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.184922E-03 -0.944701E-04 -0.910655E-03 + atom # 236 + Hellmann-Feynman : -0.596734E-04 0.124444E-01 -0.143521E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706308E-06 -0.937746E-04 0.548478E-02 + Hartree pot. SCF incomplete : -0.827337E-07 -0.293483E-05 -0.119055E-04 + Pulay + GGA : 0.406857E-04 -0.120308E-01 0.144345E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.197768E-04 0.316895E-03 0.878535E-01 + atom # 237 + Hellmann-Feynman : 0.319278E-04 -0.728792E-04 0.203772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120700E-06 0.836616E-06 0.195093E-02 + Hartree pot. SCF incomplete : 0.264990E-08 0.137644E-04 -0.147696E-05 + Pulay + GGA : -0.297521E-04 0.905191E-04 -0.209984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.205765E-05 0.322410E-04 -0.426248E-02 + atom # 238 + Hellmann-Feynman : 0.487168E-01 0.278785E-01 -0.186611E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146162E-04 0.719313E-05 -0.643479E-02 + Hartree pot. SCF incomplete : -0.145073E-04 0.377381E-05 0.901346E-05 + Pulay + GGA : -0.489409E-01 -0.280605E-01 0.192933E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.253274E-03 -0.171088E-03 0.568023E-01 + atom # 239 + Hellmann-Feynman : 0.144257E-01 -0.118850E-01 0.192120E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133801E-03 -0.192445E-03 0.531987E-02 + Hartree pot. SCF incomplete : 0.948600E-06 0.969941E-06 -0.412880E-05 + Pulay + GGA : -0.141389E-01 0.121316E-01 -0.192970E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.153967E-03 0.550365E-04 -0.318728E-02 + atom # 240 + Hellmann-Feynman : 0.122633E-05 -0.570861E-01 0.142768E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144796E-07 0.193690E-03 -0.298103E-02 + Hartree pot. SCF incomplete : 0.365507E-08 0.345502E-05 0.187451E-05 + Pulay + GGA : -0.113094E-05 0.551519E-01 -0.143442E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.845699E-07 -0.173697E-02 -0.704018E-01 + atom # 241 + Hellmann-Feynman : -0.493856E-01 -0.432716E-01 -0.127324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426394E-06 -0.113860E-04 -0.385405E-04 + Hartree pot. SCF incomplete : -0.857525E-08 -0.204369E-06 -0.607415E-05 + Pulay + GGA : 0.492755E-01 0.432176E-01 0.127194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.109651E-03 -0.655920E-04 -0.174454E-03 + atom # 242 + Hellmann-Feynman : 0.240479E-01 -0.687977E-01 -0.158635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.654130E-05 0.148001E-05 -0.151571E-02 + Hartree pot. SCF incomplete : -0.766610E-06 0.425760E-06 -0.548851E-06 + Pulay + GGA : -0.239962E-01 0.661127E-01 0.131873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : 0.574916E-04 -0.268312E-02 -0.282786E-01 + atom # 243 + Hellmann-Feynman : 0.149012E-04 -0.147596E-01 -0.770344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256141E-08 0.502160E-05 -0.580555E-04 + Hartree pot. SCF incomplete : -0.935983E-08 0.509318E-06 0.323997E-05 + Pulay + GGA : -0.136540E-04 0.134715E-01 0.733419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.123531E-05 -0.128264E-02 -0.369798E-01 + atom # 244 + Hellmann-Feynman : -0.267505E-02 -0.359188E-01 0.534714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185268E-04 -0.564030E-05 0.857958E-04 + Hartree pot. SCF incomplete : 0.419755E-06 -0.124300E-05 -0.165226E-05 + Pulay + GGA : 0.264668E-02 0.360061E-01 -0.534594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : -0.942518E-05 0.804489E-04 0.203615E-03 + atom # 245 + Hellmann-Feynman : -0.222336E-02 -0.810338E-02 0.458434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886785E-06 -0.626542E-05 0.207316E-03 + Hartree pot. SCF incomplete : -0.344766E-06 0.926795E-06 0.320717E-05 + Pulay + GGA : 0.214826E-02 0.811744E-02 -0.458191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.745565E-04 0.872416E-05 0.453940E-03 + atom # 246 + Hellmann-Feynman : 0.119229E-04 -0.115184E+00 -0.465353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117144E-07 0.125496E-04 -0.113886E-03 + Hartree pot. SCF incomplete : -0.362198E-07 0.342398E-06 0.118547E-05 + Pulay + GGA : -0.133748E-04 0.115093E+00 0.464914E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.147643E-05 -0.783709E-04 -0.551528E-03 + atom # 247 + Hellmann-Feynman : -0.126957E+00 -0.706109E-02 0.605831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.734802E-05 0.375566E-05 0.271749E-03 + Hartree pot. SCF incomplete : -0.138201E-05 -0.495875E-05 -0.808148E-05 + Pulay + GGA : 0.126938E+00 0.731041E-02 -0.606296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.284066E-04 0.248124E-03 -0.201841E-03 + atom # 248 + Hellmann-Feynman : 0.860344E-01 0.348487E-01 -0.532115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100612E-04 -0.610887E-05 -0.261355E-03 + Hartree pot. SCF incomplete : 0.158780E-05 0.477649E-05 0.307714E-05 + Pulay + GGA : -0.857934E-01 -0.346825E-01 0.531813E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.252700E-03 0.164850E-03 -0.559533E-03 + atom # 249 + Hellmann-Feynman : 0.659621E-05 -0.389679E-01 0.170829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294049E-07 0.849048E-05 -0.142798E-03 + Hartree pot. SCF incomplete : 0.228283E-07 0.727872E-05 -0.747258E-05 + Pulay + GGA : -0.551155E-05 0.391292E-01 -0.170552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.107808E-05 0.177064E-03 0.126443E-03 + atom # 250 + Hellmann-Feynman : -0.110592E+00 0.361194E-01 -0.141879E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287192E-04 0.120100E-03 0.646148E-02 + Hartree pot. SCF incomplete : 0.720134E-05 0.743389E-05 0.271236E-05 + Pulay + GGA : 0.110417E+00 -0.357670E-01 0.142690E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.139799E-03 0.479903E-03 0.875996E-01 + atom # 251 + Hellmann-Feynman : -0.992728E-01 0.109651E-01 0.242455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881994E-04 0.179716E-05 0.205829E-02 + Hartree pot. SCF incomplete : 0.286522E-05 -0.694098E-05 -0.514067E-05 + Pulay + GGA : 0.999974E-01 -0.110671E-01 -0.248264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.639216E-03 -0.107158E-03 -0.375525E-02 + atom # 252 + Hellmann-Feynman : 0.593330E-04 0.467853E-01 -0.175582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.870337E-06 -0.621774E-03 -0.661705E-02 + Hartree pot. SCF incomplete : 0.186365E-07 -0.980853E-05 0.369551E-05 + Pulay + GGA : -0.169831E-04 -0.454608E-01 0.181972E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.432388E-04 0.692991E-03 0.572904E-01 + atom # 253 + Hellmann-Feynman : 0.199871E-05 -0.645737E-01 0.201130E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907194E-08 -0.167965E-03 0.539307E-02 + Hartree pot. SCF incomplete : -0.549580E-08 -0.161509E-05 -0.246788E-05 + Pulay + GGA : -0.276229E-05 0.621923E-01 -0.201669E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.778142E-06 -0.255099E-02 0.115560E-05 + atom # 254 + Hellmann-Feynman : -0.160936E+00 0.411891E-02 0.142212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348490E-03 -0.715484E-04 -0.269108E-02 + Hartree pot. SCF incomplete : -0.186120E-05 -0.130700E-05 0.876603E-06 + Pulay + GGA : 0.155558E+00 -0.338942E-02 -0.142924E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.503208E-02 0.656642E-03 -0.738504E-01 + atom # 255 + Hellmann-Feynman : -0.184077E-04 -0.607087E-01 -0.168162E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527721E-08 -0.423936E-05 -0.421594E-04 + Hartree pot. SCF incomplete : 0.160961E-07 0.101287E-07 -0.556038E-05 + Pulay + GGA : 0.181933E-04 0.605171E-01 0.167729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.193041E-06 -0.195883E-03 -0.480493E-03 + atom # 256 + Hellmann-Feynman : -0.478456E-06 0.367912E-01 -0.192594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560002E-08 0.693650E-06 -0.148345E-02 + Hartree pot. SCF incomplete : 0.204336E-07 0.580919E-06 -0.941031E-06 + Pulay + GGA : -0.164250E-06 -0.341790E-01 0.165100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.616672E-06 0.261346E-02 -0.289780E-01 + atom # 257 + Hellmann-Feynman : -0.314717E-03 -0.312664E-01 -0.647103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236608E-05 -0.152800E-05 -0.934266E-04 + Hartree pot. SCF incomplete : -0.639409E-06 -0.364737E-06 0.287493E-05 + Pulay + GGA : 0.288124E-03 0.302286E-01 0.615968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : -0.295980E-04 -0.103972E-02 -0.312250E-01 + atom # 258 + Hellmann-Feynman : -0.352739E-06 -0.631418E-01 0.412987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424855E-08 -0.175519E-04 0.631432E-04 + Hartree pot. SCF incomplete : -0.660216E-09 0.138862E-05 -0.126982E-05 + Pulay + GGA : 0.275107E-06 0.631513E-01 -0.413686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.825405E-07 -0.664837E-05 -0.636550E-03 + atom # 259 + Hellmann-Feynman : 0.980987E-05 0.286323E-01 0.455071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.980135E-08 0.900704E-05 0.202048E-03 + Hartree pot. SCF incomplete : 0.676743E-08 0.232067E-06 0.320771E-05 + Pulay + GGA : -0.104117E-04 -0.286321E-01 -0.455190E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.604904E-06 0.951444E-05 0.857158E-04 + atom # 260 + Hellmann-Feynman : 0.610124E-01 -0.318756E-01 -0.414730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214164E-05 -0.176895E-05 -0.118599E-03 + Hartree pot. SCF incomplete : 0.176494E-07 -0.747327E-07 0.681601E-06 + Pulay + GGA : -0.609039E-01 0.318062E-01 0.413860E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : 0.110668E-03 -0.713006E-04 -0.987845E-03 + atom # 261 + Hellmann-Feynman : -0.295352E-06 0.340164E-02 0.578178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.303404E-08 -0.177539E-04 0.371812E-03 + Hartree pot. SCF incomplete : 0.511006E-08 0.766563E-05 -0.343426E-05 + Pulay + GGA : 0.311318E-05 -0.307944E-02 -0.579273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.282597E-05 0.312111E-03 -0.726400E-03 + atom # 262 + Hellmann-Feynman : 0.220172E-04 -0.490988E-01 -0.460048E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.580903E-08 -0.195628E-04 -0.279420E-03 + Hartree pot. SCF incomplete : 0.128286E-07 -0.162654E-05 0.915391E-05 + Pulay + GGA : -0.229039E-04 0.493200E-01 0.459779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.868097E-06 0.200088E-03 -0.539254E-03 + atom # 263 + Hellmann-Feynman : 0.285476E-01 -0.171231E-01 0.209696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244722E-05 -0.208585E-04 -0.156384E-03 + Hartree pot. SCF incomplete : -0.208899E-05 -0.376534E-05 -0.546869E-05 + Pulay + GGA : -0.285017E-01 0.173555E-01 -0.209686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : 0.413308E-04 0.207786E-03 -0.152099E-03 + atom # 264 + Hellmann-Feynman : -0.441532E-04 -0.130044E+00 -0.142438E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178820E-06 -0.196111E-03 0.629363E-02 + Hartree pot. SCF incomplete : 0.127576E-06 -0.141864E-04 -0.904652E-07 + Pulay + GGA : -0.516087E-05 0.130714E+00 0.143253E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.490077E-04 0.459798E-03 0.877285E-01 + atom # 265 + Hellmann-Feynman : 0.124994E-04 -0.296313E-01 0.193877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114770E-06 0.485939E-04 0.200662E-02 + Hartree pot. SCF incomplete : 0.143455E-07 -0.252786E-06 -0.706237E-05 + Pulay + GGA : -0.117381E-04 0.302455E-01 -0.198726E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.660866E-06 0.662493E-03 -0.284902E-02 + atom # 266 + Hellmann-Feynman : -0.173996E-01 -0.116392E-01 -0.189695E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104351E-03 -0.886213E-03 -0.659798E-02 + Hartree pot. SCF incomplete : 0.188918E-05 0.568236E-05 0.707975E-05 + Pulay + GGA : 0.177899E-01 0.132577E-01 0.196188E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.496460E-03 0.737896E-03 0.583437E-01 + atom # 267 + Hellmann-Feynman : -0.698759E-02 -0.392889E-02 0.181935E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137252E-03 -0.979546E-04 0.544302E-02 + Hartree pot. SCF incomplete : 0.145036E-05 0.146458E-05 -0.167829E-05 + Pulay + GGA : 0.804163E-02 0.453537E-02 -0.182903E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.918230E-03 0.509991E-03 -0.423812E-02 + atom # 268 + Hellmann-Feynman : 0.977841E-06 -0.316596E-01 0.144332E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.526114E-07 -0.274473E-03 -0.295718E-02 + Hartree pot. SCF incomplete : -0.873690E-08 0.174568E-05 -0.103281E-05 + Pulay + GGA : -0.120762E-05 0.313270E-01 -0.144948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.291125E-06 -0.605345E-03 -0.645107E-01 + atom # 269 + Hellmann-Feynman : 0.215714E-03 0.135355E-03 -0.139970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273727E-05 0.204316E-05 -0.304544E-04 + Hartree pot. SCF incomplete : -0.907593E-06 -0.167234E-05 -0.729639E-05 + Pulay + GGA : -0.251319E-03 -0.152503E-03 0.139446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.337759E-04 -0.167777E-04 -0.561453E-03 + atom # 270 + Hellmann-Feynman : 0.449111E-01 -0.355337E-01 -0.240456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114233E-04 -0.156471E-04 -0.148855E-02 + Hartree pot. SCF incomplete : -0.271205E-06 0.208138E-07 -0.867513E-06 + Pulay + GGA : -0.425205E-01 0.343118E-01 0.210385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.237891E-02 -0.123758E-02 -0.315599E-01 + atom # 271 + Hellmann-Feynman : 0.117182E-05 -0.631853E-01 -0.625076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.854914E-08 0.270654E-05 -0.107255E-03 + Hartree pot. SCF incomplete : -0.695618E-08 0.111824E-05 0.256801E-05 + Pulay + GGA : -0.190722E-05 0.620686E-01 0.594873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.750897E-06 -0.111286E-02 -0.303076E-01 + atom # 272 + Hellmann-Feynman : -0.813642E-01 -0.469012E-01 0.428183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.824512E-05 -0.519659E-05 0.689412E-04 + Hartree pot. SCF incomplete : -0.453790E-06 0.587036E-06 -0.271699E-05 + Pulay + GGA : 0.813204E-01 0.468853E-01 -0.428985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.524646E-04 -0.204627E-04 -0.735241E-03 + atom # 273 + Hellmann-Feynman : -0.300382E-05 -0.425828E-01 0.463300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.944023E-05 -0.134363E-04 0.185211E-03 + Hartree pot. SCF incomplete : -0.620941E-07 -0.675449E-06 0.321889E-05 + Pulay + GGA : -0.179674E-04 0.425119E-01 -0.463832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.304735E-04 -0.849791E-04 -0.342862E-03 + atom # 274 + Hellmann-Feynman : -0.257819E-04 -0.171987E-01 -0.384392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120186E-08 0.105306E-04 -0.121870E-03 + Hartree pot. SCF incomplete : -0.764550E-09 -0.142469E-05 0.182963E-05 + Pulay + GGA : 0.257675E-04 0.172124E-01 0.383032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.163481E-07 0.228567E-04 -0.147998E-02 + atom # 275 + Hellmann-Feynman : 0.827807E-02 0.472699E-02 0.620738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493394E-05 -0.733311E-06 0.365219E-03 + Hartree pot. SCF incomplete : 0.139318E-04 -0.468369E-05 -0.104838E-04 + Pulay + GGA : -0.823713E-02 -0.468320E-02 -0.622237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : 0.499326E-04 0.383710E-04 -0.114476E-02 + atom # 276 + Hellmann-Feynman : 0.348619E-02 -0.273347E-01 -0.418663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128650E-04 0.737276E-05 -0.229650E-03 + Hartree pot. SCF incomplete : 0.169437E-05 -0.285561E-05 0.273627E-05 + Pulay + GGA : -0.333595E-02 0.274233E-01 0.417783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.139066E-03 0.931330E-04 -0.110706E-02 + atom # 277 + Hellmann-Feynman : -0.812989E-05 -0.247031E-01 0.131704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813428E-08 0.129918E-04 -0.134719E-03 + Hartree pot. SCF incomplete : 0.221842E-08 0.397968E-05 0.469619E-05 + Pulay + GGA : 0.993692E-05 0.247710E-01 -0.132615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.180111E-05 0.848572E-04 -0.104088E-02 + atom # 278 + Hellmann-Feynman : -0.812600E-01 -0.470384E-01 -0.144310E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397835E-03 -0.191022E-03 0.582149E-02 + Hartree pot. SCF incomplete : -0.582282E-05 0.989937E-05 -0.155606E-04 + Pulay + GGA : 0.812037E-01 0.470464E-01 0.145126E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.459928E-03 -0.173115E-03 0.874070E-01 + atom # 279 + Hellmann-Feynman : -0.592343E-01 -0.350128E-01 0.244163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497159E-04 0.221817E-04 0.204066E-02 + Hartree pot. SCF incomplete : 0.255769E-05 0.738231E-05 -0.591051E-05 + Pulay + GGA : 0.590084E-01 0.351661E-01 -0.249341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.272997E-03 0.182943E-03 -0.314359E-02 + atom # 280 + Hellmann-Feynman : 0.382157E-04 -0.114525E-01 -0.179941E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538573E-06 -0.209142E-03 -0.651964E-02 + Hartree pot. SCF incomplete : 0.934648E-07 0.181064E-04 -0.162417E-05 + Pulay + GGA : -0.636146E-05 0.116667E-01 0.186280E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.324863E-04 0.231683E-04 0.568731E-01 + atom # 281 + Hellmann-Feynman : -0.560570E-01 0.325391E-01 0.201127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129366E-03 0.559862E-04 0.539308E-02 + Hartree pot. SCF incomplete : -0.101984E-05 0.835811E-06 -0.203126E-05 + Pulay + GGA : 0.539945E-01 -0.313535E-01 -0.201666E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.219285E-02 0.124247E-02 -0.434700E-05 + atom # 282 + Hellmann-Feynman : -0.274641E-01 0.159143E-01 0.144333E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202425E-03 0.756577E-04 -0.295680E-02 + Hartree pot. SCF incomplete : 0.663487E-06 -0.438830E-06 -0.725440E-06 + Pulay + GGA : 0.271761E-01 -0.157518E-01 -0.144948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.489790E-03 0.237771E-03 -0.645096E-01 + atom # 283 + Hellmann-Feynman : -0.526547E-01 0.303844E-01 -0.168161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407709E-05 0.329447E-05 -0.417841E-04 + Hartree pot. SCF incomplete : 0.381880E-06 -0.204113E-06 -0.553677E-05 + Pulay + GGA : 0.524879E-01 -0.302858E-01 0.167730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.170520E-03 0.101723E-03 -0.478755E-03 + atom # 284 + Hellmann-Feynman : -0.826768E-02 0.567186E-01 -0.240345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192828E-04 -0.192953E-05 -0.148853E-02 + Hartree pot. SCF incomplete : 0.450014E-06 0.119500E-06 -0.175065E-05 + Pulay + GGA : 0.844171E-02 -0.540976E-01 0.210277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.155199E-03 0.261922E-02 -0.315582E-01 + atom # 285 + Hellmann-Feynman : -0.546887E-01 0.315673E-01 -0.625039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185245E-05 -0.147813E-06 -0.107128E-03 + Hartree pot. SCF incomplete : 0.124640E-05 -0.978850E-06 0.237307E-05 + Pulay + GGA : 0.537448E-01 -0.310476E-01 0.594835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.940842E-03 0.518634E-03 -0.303085E-01 + atom # 286 + Hellmann-Feynman : -0.547834E-01 0.316911E-01 0.413055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152604E-04 0.859231E-05 0.634229E-04 + Hartree pot. SCF incomplete : 0.195798E-05 0.154003E-07 -0.515112E-05 + Pulay + GGA : 0.547847E-01 -0.316742E-01 -0.413755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : -0.120727E-04 0.254398E-04 -0.641272E-03 + atom # 287 + Hellmann-Feynman : -0.368597E-01 0.213758E-01 0.463248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163398E-04 -0.114235E-05 0.185209E-03 + Hartree pot. SCF incomplete : -0.271209E-06 0.375760E-07 0.304879E-05 + Pulay + GGA : 0.367816E-01 -0.213459E-01 -0.463778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.947456E-04 0.288358E-04 -0.341502E-03 + atom # 288 + Hellmann-Feynman : -0.149400E-01 0.863747E-02 -0.384423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.956260E-05 -0.566177E-05 -0.121880E-03 + Hartree pot. SCF incomplete : -0.160817E-05 0.285233E-06 0.354116E-05 + Pulay + GGA : 0.149442E-01 -0.862812E-02 0.383060E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.121613E-04 0.396832E-05 -0.148140E-02 + atom # 289 + Hellmann-Feynman : 0.306387E-02 -0.180245E-02 0.578088E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180019E-04 0.107514E-04 0.370491E-03 + Hartree pot. SCF incomplete : -0.153430E-04 0.124115E-04 0.254514E-04 + Pulay + GGA : -0.277069E-02 0.163622E-02 -0.579211E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.259839E-03 -0.143068E-03 -0.726814E-03 + atom # 290 + Hellmann-Feynman : -0.219163E-01 0.167574E-01 -0.418714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318306E-06 -0.160323E-04 -0.229770E-03 + Hartree pot. SCF incomplete : -0.917856E-06 0.212950E-05 0.113151E-04 + Pulay + GGA : 0.220580E-01 -0.166560E-01 0.417822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.141117E-03 0.874844E-04 -0.111035E-02 + atom # 291 + Hellmann-Feynman : -0.214398E-01 0.122537E-01 0.131688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107749E-04 -0.699998E-05 -0.134980E-03 + Hartree pot. SCF incomplete : 0.652933E-08 0.400011E-05 0.589678E-05 + Pulay + GGA : 0.214961E-01 -0.122723E-01 -0.132606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.670801E-04 -0.216417E-04 -0.104689E-02 + atom # 292 + Hellmann-Feynman : -0.112517E+00 0.649191E-01 -0.142440E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204026E-03 0.159358E-03 0.628679E-02 + Hartree pot. SCF incomplete : -0.706007E-05 0.972802E-06 0.134473E-04 + Pulay + GGA : 0.113039E+00 -0.652367E-01 0.143254E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : 0.311006E-03 -0.157308E-03 0.876878E-01 + atom # 293 + Hellmann-Feynman : -0.596385E-01 -0.341135E-01 0.244113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.949851E-05 -0.501810E-04 0.204042E-02 + Hartree pot. SCF incomplete : -0.130267E-04 0.361660E-04 -0.370775E-05 + Pulay + GGA : 0.596629E-01 0.338176E-01 -0.249293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : 0.181816E-05 -0.309887E-03 -0.314298E-02 + atom # 294 + Hellmann-Feynman : -0.966130E-02 0.528777E-02 -0.179942E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196222E-03 0.130477E-03 -0.651926E-02 + Hartree pot. SCF incomplete : 0.351969E-04 -0.849175E-05 0.212774E-04 + Pulay + GGA : 0.986579E-02 -0.544503E-02 0.186280E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.434671E-04 -0.352782E-04 0.568796E-01 + atom # 295 + Hellmann-Feynman : -0.176600E-01 -0.629627E-02 0.192139E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837056E-04 0.183579E-03 0.531942E-02 + Hartree pot. SCF incomplete : 0.529721E-06 -0.149313E-05 -0.376804E-05 + Pulay + GGA : 0.177310E-01 0.592240E-02 -0.192988E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : -0.121370E-04 -0.191787E-03 -0.317859E-02 + atom # 296 + Hellmann-Feynman : -0.769274E-01 -0.141261E+00 0.142211E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147869E-03 0.276089E-03 -0.269128E-02 + Hartree pot. SCF incomplete : -0.201953E-05 -0.150217E-05 0.110185E-05 + Pulay + GGA : 0.748706E-01 0.136235E+00 -0.142923E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.191097E-02 -0.475106E-02 -0.738515E-01 + atom # 297 + Hellmann-Feynman : -0.127261E-01 0.643518E-01 -0.127242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107585E-04 0.643489E-05 -0.381292E-04 + Hartree pot. SCF incomplete : -0.343763E-06 0.792208E-06 -0.665664E-05 + Pulay + GGA : 0.127363E-01 -0.642283E-01 0.127114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.924206E-06 0.130735E-03 -0.172329E-03 + atom # 298 + Hellmann-Feynman : 0.318821E-01 -0.184070E-01 -0.192601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436137E-06 -0.150168E-06 -0.148350E-02 + Hartree pot. SCF incomplete : 0.919750E-06 -0.366319E-06 -0.237678E-05 + Pulay + GGA : -0.295836E-01 0.170346E-01 0.165106E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.229984E-02 -0.137293E-02 -0.289803E-01 + atom # 299 + Hellmann-Feynman : -0.271848E-01 0.153699E-01 -0.647172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298342E-05 0.194374E-06 -0.931244E-04 + Hartree pot. SCF incomplete : -0.633733E-06 -0.133858E-06 0.327152E-05 + Pulay + GGA : 0.262947E-01 -0.149096E-01 0.616031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.893746E-03 0.460354E-03 -0.312309E-01 + atom # 300 + Hellmann-Feynman : -0.297632E-01 0.202647E-01 0.534701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134956E-04 -0.135221E-04 0.865990E-04 + Hartree pot. SCF incomplete : -0.401639E-06 -0.435698E-07 -0.611728E-05 + Pulay + GGA : 0.298481E-01 -0.202671E-01 -0.534571E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.710206E-04 -0.159753E-04 0.209913E-03 + atom # 301 + Hellmann-Feynman : 0.248658E-01 -0.142934E-01 0.454987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.787707E-05 -0.393794E-05 0.201462E-03 + Hartree pot. SCF incomplete : -0.138741E-07 -0.555763E-06 0.298516E-05 + Pulay + GGA : -0.248690E-01 0.143028E-01 -0.455100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.472508E-05 0.492031E-05 0.915402E-04 + atom # 302 + Hellmann-Feynman : 0.288363E-02 0.687549E-01 -0.414705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183941E-06 0.288935E-05 -0.117711E-03 + Hartree pot. SCF incomplete : -0.950225E-07 -0.392030E-06 0.400896E-05 + Pulay + GGA : -0.289209E-02 -0.686128E-01 0.413834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : -0.873764E-05 0.144527E-03 -0.984799E-03 + atom # 303 + Hellmann-Feynman : 0.573594E-01 0.113368E+00 0.605803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463191E-05 0.461680E-05 0.271262E-03 + Hartree pot. SCF incomplete : -0.778217E-06 -0.240564E-04 0.205313E-04 + Pulay + GGA : -0.571309E-01 -0.113413E+00 -0.606312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.232339E-03 -0.651088E-04 -0.217440E-03 + atom # 304 + Hellmann-Feynman : -0.425157E-01 0.246724E-01 -0.460113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163273E-04 0.846709E-05 -0.279713E-03 + Hartree pot. SCF incomplete : -0.445060E-06 0.330011E-06 0.165100E-04 + Pulay + GGA : 0.426961E-01 -0.247525E-01 0.459837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.163612E-03 -0.712877E-04 -0.538556E-03 + atom # 305 + Hellmann-Feynman : -0.690379E-03 0.332684E-01 0.209784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194018E-04 0.706686E-05 -0.156163E-03 + Hartree pot. SCF incomplete : -0.879916E-07 0.207613E-05 -0.162667E-04 + Pulay + GGA : 0.907233E-03 -0.333109E-01 -0.209776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.197365E-03 -0.333024E-04 -0.164825E-03 + atom # 306 + Hellmann-Feynman : 0.866173E-01 0.775541E-01 -0.141878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514163E-04 -0.315379E-04 0.644797E-02 + Hartree pot. SCF incomplete : -0.286597E-06 -0.334368E-05 0.146716E-04 + Pulay + GGA : -0.862752E-01 -0.776241E-01 0.142689E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.393261E-03 -0.104883E-03 0.875531E-01 + atom # 307 + Hellmann-Feynman : -0.255990E-01 0.146680E-01 0.193708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388920E-04 -0.223116E-04 0.200525E-02 + Hartree pot. SCF incomplete : 0.152288E-06 0.201123E-06 -0.858040E-06 + Pulay + GGA : 0.261325E-01 -0.149612E-01 -0.198556E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.572633E-03 -0.315286E-03 -0.284417E-02 + atom # 308 + Hellmann-Feynman : -0.185235E-01 -0.954528E-02 -0.189678E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.726362E-03 0.558984E-03 -0.659930E-02 + Hartree pot. SCF incomplete : -0.132393E-04 -0.124917E-04 -0.279017E-04 + Pulay + GGA : 0.201584E-01 0.901437E-02 0.196178E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.895307E-03 0.155798E-04 0.583671E-01 + atom # 309 + Hellmann-Feynman : -0.164047E+00 -0.945226E-01 0.187476E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241012E-03 0.120210E-03 0.538393E-02 + Hartree pot. SCF incomplete : 0.327437E-06 0.254303E-07 -0.200887E-05 + Pulay + GGA : 0.158440E+00 0.912856E-01 -0.188466E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.536544E-02 -0.311676E-02 -0.451321E-02 + atom # 310 + Hellmann-Feynman : -0.106817E+00 -0.893446E-01 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592941E-03 0.353477E-03 -0.195896E-02 + Hartree pot. SCF incomplete : 0.210675E-05 0.309758E-05 0.740926E-06 + Pulay + GGA : 0.103176E+00 0.851815E-01 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.304578E-02 -0.380659E-02 -0.674150E-01 + atom # 311 + Hellmann-Feynman : -0.185894E-01 -0.107497E-01 -0.133491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131163E-04 0.850512E-05 -0.460823E-04 + Hartree pot. SCF incomplete : 0.709267E-06 0.118129E-05 -0.686982E-05 + Pulay + GGA : 0.185639E-01 0.107339E-01 0.133301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.117220E-04 -0.614666E-05 -0.243733E-03 + atom # 312 + Hellmann-Feynman : -0.716518E-01 0.135783E-01 -0.158762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211213E-05 -0.617699E-05 -0.151567E-02 + Hartree pot. SCF incomplete : 0.506936E-06 0.590713E-06 -0.146245E-05 + Pulay + GGA : 0.693321E-01 -0.123442E-01 0.131996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.232136E-02 0.122846E-02 -0.282830E-01 + atom # 313 + Hellmann-Feynman : -0.583802E-01 -0.405744E-01 -0.679854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244103E-05 0.225749E-05 -0.772544E-04 + Hartree pot. SCF incomplete : -0.593773E-07 0.913308E-06 0.237690E-05 + Pulay + GGA : 0.563782E-01 0.406947E-01 0.644388E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.199959E-02 0.123460E-03 -0.355410E-01 + atom # 314 + Hellmann-Feynman : -0.655401E-01 -0.377459E-01 0.566846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875518E-05 0.507904E-05 0.958190E-04 + Hartree pot. SCF incomplete : -0.110532E-06 -0.157483E-06 -0.461655E-05 + Pulay + GGA : 0.658233E-01 0.379151E-01 -0.566195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : 0.291851E-03 0.174119E-03 0.742568E-03 + atom # 315 + Hellmann-Feynman : -0.598277E-02 0.602463E-02 0.458440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627707E-05 0.325047E-05 0.207461E-03 + Hartree pot. SCF incomplete : 0.243648E-06 0.170919E-06 0.269329E-05 + Pulay + GGA : 0.603045E-02 -0.596110E-02 -0.458195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.416450E-04 0.669594E-04 0.455515E-03 + atom # 316 + Hellmann-Feynman : -0.511223E-02 -0.619090E-01 -0.453529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496276E-05 -0.804889E-06 -0.116202E-03 + Hartree pot. SCF incomplete : 0.675945E-06 0.565225E-06 0.347839E-05 + Pulay + GGA : 0.531570E-02 0.620441E-01 0.453361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.209111E-03 0.134884E-03 -0.280468E-03 + atom # 317 + Hellmann-Feynman : 0.939387E-01 0.542050E-01 0.704618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371496E-04 0.213317E-04 0.301730E-03 + Hartree pot. SCF incomplete : 0.362103E-05 0.152679E-04 -0.137205E-04 + Pulay + GGA : -0.950109E-01 -0.548210E-01 -0.707111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.103147E-02 -0.579379E-03 -0.220486E-02 + atom # 318 + Hellmann-Feynman : -0.128953E-01 -0.918353E-01 -0.532148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.975212E-05 -0.630161E-05 -0.261089E-03 + Hartree pot. SCF incomplete : 0.188250E-05 -0.266794E-05 0.118591E-04 + Pulay + GGA : 0.129172E-01 0.915560E-01 0.531839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : 0.140157E-04 -0.288276E-03 -0.558879E-03 + atom # 319 + Hellmann-Feynman : 0.817392E-02 -0.113405E+00 0.138761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.628536E-05 -0.263404E-04 -0.141559E-03 + Hartree pot. SCF incomplete : 0.129345E-05 -0.247910E-05 0.195498E-05 + Pulay + GGA : -0.837564E-02 0.112957E+00 -0.139802E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.194142E-03 -0.477007E-03 -0.118111E-02 + atom # 320 + Hellmann-Feynman : 0.295042E-01 0.169651E-01 -0.141375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.699812E-05 0.426778E-04 0.666410E-02 + Hartree pot. SCF incomplete : 0.878351E-05 -0.748774E-05 -0.117928E-04 + Pulay + GGA : -0.299870E-01 -0.172274E-01 0.142182E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : -0.466990E-03 -0.227047E-03 0.874223E-01 + atom # 321 + Hellmann-Feynman : 0.590278E-01 0.804771E-01 0.242396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.437424E-04 0.761900E-04 0.205821E-02 + Hartree pot. SCF incomplete : 0.147642E-04 -0.357370E-04 -0.250252E-05 + Pulay + GGA : -0.595072E-01 -0.809727E-01 -0.248200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.420838E-03 -0.455147E-03 -0.374867E-02 + atom # 322 + Hellmann-Feynman : 0.653511E-01 0.684034E-01 -0.211230E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129528E-02 0.399212E-03 -0.697694E-02 + Hartree pot. SCF incomplete : -0.396320E-06 0.312385E-04 0.226184E-04 + Pulay + GGA : -0.650154E-01 -0.693990E-01 0.217607E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.959983E-03 -0.565170E-03 0.568175E-01 + atom # 323 + Hellmann-Feynman : -0.144133E-01 -0.118910E-01 0.192121E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133745E-03 -0.192418E-03 0.531985E-02 + Hartree pot. SCF incomplete : -0.941825E-06 0.975207E-06 -0.411364E-05 + Pulay + GGA : 0.141263E-01 0.121372E-01 -0.192971E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.154179E-03 0.547496E-04 -0.318660E-02 + atom # 324 + Hellmann-Feynman : -0.130949E+00 -0.476328E-01 0.143746E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638220E-03 0.275097E-03 -0.195969E-02 + Hartree pot. SCF incomplete : 0.357265E-05 0.261945E-07 0.584823E-06 + Pulay + GGA : 0.125528E+00 0.465547E-01 -0.144401E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477965E-02 -0.803007E-03 -0.674139E-01 + atom # 325 + Hellmann-Feynman : 0.493775E-01 -0.432629E-01 -0.127316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.416765E-06 -0.113817E-04 -0.385590E-04 + Hartree pot. SCF incomplete : 0.168046E-07 -0.182606E-06 -0.606636E-05 + Pulay + GGA : -0.492680E-01 0.432093E-01 0.127187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.109146E-03 -0.651757E-04 -0.173581E-03 + atom # 326 + Hellmann-Feynman : -0.240274E-01 -0.688006E-01 -0.158654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.654132E-05 0.147865E-05 -0.151570E-02 + Hartree pot. SCF incomplete : 0.751276E-06 0.419161E-06 -0.557206E-06 + Pulay + GGA : 0.239758E-01 0.661151E-01 0.131891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : -0.573631E-04 -0.268358E-02 -0.282788E-01 + atom # 327 + Hellmann-Feynman : -0.644424E-01 -0.302890E-01 -0.679756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222121E-05 0.244152E-05 -0.773703E-04 + Hartree pot. SCF incomplete : 0.378524E-06 -0.258153E-06 0.190498E-05 + Pulay + GGA : 0.635643E-01 0.284600E-01 0.644299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.875519E-03 -0.182686E-02 -0.355329E-01 + atom # 328 + Hellmann-Feynman : 0.267698E-02 -0.359319E-01 0.534721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185432E-04 -0.565031E-05 0.857780E-04 + Hartree pot. SCF incomplete : -0.405209E-06 -0.124697E-05 -0.164236E-05 + Pulay + GGA : -0.264954E-02 0.360194E-01 -0.534602E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : 0.848451E-05 0.805569E-04 0.203303E-03 + atom # 329 + Hellmann-Feynman : 0.224334E-02 -0.809354E-02 0.458444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896046E-06 -0.626267E-05 0.207331E-03 + Hartree pot. SCF incomplete : 0.356744E-06 0.937747E-06 0.318183E-05 + Pulay + GGA : -0.216995E-02 0.810760E-02 -0.458201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.728468E-04 0.873419E-05 0.453183E-03 + atom # 330 + Hellmann-Feynman : -0.562645E-01 0.266025E-01 -0.453544E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184371E-05 0.483380E-05 -0.116346E-03 + Hartree pot. SCF incomplete : 0.354868E-06 0.801384E-06 0.167322E-05 + Pulay + GGA : 0.564781E-01 -0.264885E-01 0.453375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.215768E-03 0.119697E-03 -0.283288E-03 + atom # 331 + Hellmann-Feynman : 0.126945E+00 -0.706084E-02 0.605854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.741150E-05 0.379954E-05 0.271827E-03 + Hartree pot. SCF incomplete : 0.137638E-05 -0.491309E-05 -0.808002E-05 + Pulay + GGA : -0.126924E+00 0.730963E-02 -0.606322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.296824E-04 0.247675E-03 -0.205061E-03 + atom # 332 + Hellmann-Feynman : -0.860132E-01 0.348703E-01 -0.532122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100762E-04 -0.609358E-05 -0.261385E-03 + Hartree pot. SCF incomplete : -0.157462E-05 0.478603E-05 0.307556E-05 + Pulay + GGA : 0.857717E-01 -0.347045E-01 0.531822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.253107E-03 0.164506E-03 -0.558629E-03 + atom # 333 + Hellmann-Feynman : -0.942594E-01 0.638636E-01 0.138695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189586E-04 0.176858E-04 -0.142194E-03 + Hartree pot. SCF incomplete : 0.204129E-05 -0.351772E-05 0.154882E-06 + Pulay + GGA : 0.937512E-01 -0.638042E-01 -0.139722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.525162E-03 0.734788E-04 -0.116840E-02 + atom # 334 + Hellmann-Feynman : 0.110451E+00 0.361334E-01 -0.141879E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294418E-04 0.120267E-03 0.646136E-02 + Hartree pot. SCF incomplete : -0.712355E-05 0.762408E-05 0.260571E-05 + Pulay + GGA : -0.110337E+00 -0.357946E-01 0.142690E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.777780E-04 0.466646E-03 0.875926E-01 + atom # 335 + Hellmann-Feynman : 0.992913E-01 0.109413E-01 0.242429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879438E-04 0.180908E-05 0.205828E-02 + Hartree pot. SCF incomplete : -0.278485E-05 -0.693490E-05 -0.516943E-05 + Pulay + GGA : -0.100012E+00 -0.110438E-01 -0.248237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.635885E-03 -0.107646E-03 -0.375439E-02 + atom # 336 + Hellmann-Feynman : 0.921320E-01 0.221187E-01 -0.211214E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323455E-03 -0.129322E-02 -0.696120E-02 + Hartree pot. SCF incomplete : 0.706982E-05 -0.164671E-04 -0.540889E-06 + Pulay + GGA : -0.927588E-01 -0.213888E-01 0.217592E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.943118E-03 -0.579794E-03 0.568134E-01 + atom # 337 + Hellmann-Feynman : -0.821826E-01 -0.235481E-01 0.190797E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285081E-03 -0.262159E-03 0.522865E-02 + Hartree pot. SCF incomplete : 0.141769E-06 0.623344E-06 -0.453499E-05 + Pulay + GGA : 0.783565E-01 0.235193E-01 -0.191822E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.354088E-02 -0.290395E-03 -0.502664E-02 + atom # 338 + Hellmann-Feynman : -0.152153E+00 -0.229723E-01 0.144520E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705656E-03 -0.196894E-03 -0.119030E-02 + Hartree pot. SCF incomplete : 0.158417E-05 0.132293E-05 0.500181E-05 + Pulay + GGA : 0.145217E+00 0.224566E-01 -0.145136E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.622835E-02 -0.711258E-03 -0.627526E-01 + atom # 339 + Hellmann-Feynman : -0.281628E-02 -0.650527E-01 -0.180647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143596E-05 0.135817E-04 -0.557606E-04 + Hartree pot. SCF incomplete : -0.273454E-06 0.722809E-06 -0.619358E-05 + Pulay + GGA : 0.290645E-02 0.649892E-01 0.180229E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.913396E-04 -0.492023E-04 -0.480792E-03 + atom # 340 + Hellmann-Feynman : -0.565162E-01 -0.306284E-03 -0.209115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258335E-04 0.175118E-04 -0.150133E-02 + Hartree pot. SCF incomplete : -0.802224E-07 -0.913414E-06 -0.135418E-05 + Pulay + GGA : 0.547609E-01 0.929853E-03 0.179012E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.178124E-02 0.640167E-03 -0.316062E-01 + atom # 341 + Hellmann-Feynman : -0.535869E-01 -0.143512E-01 -0.655664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241817E-04 0.124203E-04 -0.928568E-04 + Hartree pot. SCF incomplete : 0.121909E-06 0.764924E-06 0.200959E-05 + Pulay + GGA : 0.516751E-01 0.137006E-01 0.621662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.193588E-02 -0.637382E-03 -0.340927E-01 + atom # 342 + Hellmann-Feynman : -0.470988E-02 -0.527168E-01 0.430627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.529087E-05 0.655101E-05 0.114247E-03 + Hartree pot. SCF incomplete : 0.619456E-06 0.660809E-06 -0.283978E-05 + Pulay + GGA : 0.470006E-02 0.527590E-01 -0.430884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.391425E-05 0.494714E-04 -0.146104E-03 + atom # 343 + Hellmann-Feynman : 0.129263E-01 -0.721354E-02 0.446519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124109E-04 0.114397E-04 0.172573E-03 + Hartree pot. SCF incomplete : 0.523577E-06 -0.309283E-06 0.266196E-05 + Pulay + GGA : -0.127109E-01 0.722169E-02 -0.446621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.228342E-03 0.192780E-04 0.734055E-04 + atom # 344 + Hellmann-Feynman : 0.169859E-01 -0.682906E-01 -0.485481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.781670E-05 0.125498E-04 -0.118392E-03 + Hartree pot. SCF incomplete : 0.113660E-06 -0.524222E-06 0.151386E-05 + Pulay + GGA : -0.167814E-01 0.682379E-01 0.485169E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : 0.212458E-03 -0.406916E-04 -0.428332E-03 + atom # 345 + Hellmann-Feynman : 0.742278E-01 -0.113294E-01 0.769677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110462E-04 -0.166061E-04 0.254285E-03 + Hartree pot. SCF incomplete : 0.613940E-05 0.128505E-04 -0.384300E-05 + Pulay + GGA : -0.741546E-01 0.114588E-01 -0.769693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.682422E-04 0.125594E-03 0.233929E-03 + atom # 346 + Hellmann-Feynman : -0.542715E-01 -0.197141E-01 -0.486382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603115E-05 0.257588E-05 -0.227008E-03 + Hartree pot. SCF incomplete : -0.630998E-06 -0.112889E-05 0.668833E-05 + Pulay + GGA : 0.541836E-01 0.199557E-01 0.485922E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.825557E-04 0.243047E-03 -0.680932E-03 + atom # 347 + Hellmann-Feynman : 0.104759E-01 -0.335670E-01 0.169446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156995E-04 0.360144E-05 -0.181132E-03 + Hartree pot. SCF incomplete : -0.457992E-06 0.384181E-05 -0.258185E-05 + Pulay + GGA : -0.109919E-01 0.338008E-01 -0.169731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.532233E-03 0.241272E-03 -0.468432E-03 + atom # 348 + Hellmann-Feynman : 0.123596E+00 -0.608562E-01 -0.142047E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520663E-04 -0.155580E-02 0.913824E-02 + Hartree pot. SCF incomplete : 0.102865E-05 0.346112E-05 -0.330865E-05 + Pulay + GGA : -0.123005E+00 0.623860E-01 0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.643873E-03 -0.226007E-04 0.875344E-01 + atom # 349 + Hellmann-Feynman : 0.205191E+00 0.453993E-02 0.274936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933545E-05 0.210254E-04 0.186082E-02 + Hartree pot. SCF incomplete : 0.432298E-05 -0.113801E-05 -0.596397E-05 + Pulay + GGA : -0.205103E+00 -0.425906E-02 -0.278463E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.824236E-04 0.300758E-03 -0.167222E-02 + atom # 350 + Hellmann-Feynman : 0.251431E+00 -0.338123E-01 -0.197920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.559177E-03 -0.198739E-02 -0.844355E-02 + Hartree pot. SCF incomplete : -0.915488E-06 0.141290E-04 -0.171267E-05 + Pulay + GGA : -0.251086E+00 0.357621E-01 0.204605E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.904059E-03 -0.235368E-04 0.584027E-01 + atom # 351 + Hellmann-Feynman : 0.700200E-02 -0.392669E-02 0.181936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137193E-03 -0.979342E-04 0.544306E-02 + Hartree pot. SCF incomplete : -0.142990E-05 0.147406E-05 -0.168170E-05 + Pulay + GGA : -0.805556E-02 0.453366E-02 -0.182904E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.917801E-03 0.510515E-03 -0.423732E-02 + atom # 352 + Hellmann-Feynman : -0.812781E-01 0.469857E-01 0.144507E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426559E-03 -0.286739E-03 -0.225859E-02 + Hartree pot. SCF incomplete : 0.160804E-05 -0.544180E-06 0.248927E-05 + Pulay + GGA : 0.773063E-01 -0.446913E-01 -0.145116E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.354364E-02 0.200707E-02 -0.632026E-01 + atom # 353 + Hellmann-Feynman : -0.229190E-03 0.131705E-03 -0.139953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273517E-05 0.203433E-05 -0.304277E-04 + Hartree pot. SCF incomplete : 0.857494E-06 -0.167329E-05 -0.730553E-05 + Pulay + GGA : 0.264365E-03 -0.148371E-03 0.139430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.332977E-04 -0.163046E-04 -0.561297E-03 + atom # 354 + Hellmann-Feynman : -0.448861E-01 -0.355447E-01 -0.240471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114220E-04 -0.156485E-04 -0.148855E-02 + Hartree pot. SCF incomplete : 0.255421E-06 -0.523588E-08 -0.870215E-06 + Pulay + GGA : 0.424943E-01 0.343224E-01 0.210399E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.238021E-02 -0.123799E-02 -0.315607E-01 + atom # 355 + Hellmann-Feynman : 0.305414E-01 -0.177097E-01 -0.653301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980732E-05 -0.487784E-05 -0.989256E-04 + Hartree pot. SCF incomplete : -0.682567E-06 -0.347407E-06 0.268770E-05 + Pulay + GGA : -0.300497E-01 0.173975E-01 0.618714E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.500755E-03 -0.317474E-03 -0.346828E-01 + atom # 356 + Hellmann-Feynman : 0.813689E-01 -0.469015E-01 0.428196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824940E-05 -0.519636E-05 0.689409E-04 + Hartree pot. SCF incomplete : 0.429628E-06 0.622063E-06 -0.272511E-05 + Pulay + GGA : -0.813266E-01 0.468844E-01 -0.428998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.509780E-04 -0.216728E-04 -0.735796E-03 + atom # 357 + Hellmann-Feynman : 0.236436E-04 -0.425896E-01 0.463303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943539E-05 -0.134198E-04 0.185205E-03 + Hartree pot. SCF incomplete : 0.544988E-07 -0.693824E-06 0.320777E-05 + Pulay + GGA : -0.369571E-05 0.425185E-01 -0.463833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.294378E-04 -0.852642E-04 -0.341586E-03 + atom # 358 + Hellmann-Feynman : -0.792123E-02 0.445865E-02 -0.391049E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158560E-04 -0.968453E-05 -0.109138E-03 + Hartree pot. SCF incomplete : 0.246851E-07 -0.160842E-06 0.253179E-05 + Pulay + GGA : 0.790287E-02 -0.443867E-02 0.390047E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.248282E-05 0.101371E-04 -0.110877E-02 + atom # 359 + Hellmann-Feynman : -0.826796E-02 0.472738E-02 0.620702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496891E-05 -0.738833E-06 0.365221E-03 + Hartree pot. SCF incomplete : -0.139334E-04 -0.473499E-05 -0.104205E-04 + Pulay + GGA : 0.823064E-02 -0.468403E-02 -0.622201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : -0.462834E-04 0.378702E-04 -0.114445E-02 + atom # 360 + Hellmann-Feynman : -0.347079E-02 -0.273488E-01 -0.418677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128828E-04 0.736619E-05 -0.229690E-03 + Hartree pot. SCF incomplete : -0.166621E-05 -0.285971E-05 0.275132E-05 + Pulay + GGA : 0.332006E-02 0.274373E-01 0.417797E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.139517E-03 0.930380E-04 -0.110758E-02 + atom # 361 + Hellmann-Feynman : 0.364749E-01 -0.211116E-01 0.126266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125952E-04 -0.764698E-05 -0.193662E-03 + Hartree pot. SCF incomplete : 0.697957E-05 0.624226E-05 0.517419E-05 + Pulay + GGA : -0.365136E-01 0.211331E-01 -0.126506E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.190535E-04 0.201059E-04 -0.428189E-03 + atom # 362 + Hellmann-Feynman : 0.810412E-01 -0.470434E-01 -0.144310E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397638E-03 -0.190855E-03 0.582165E-02 + Hartree pot. SCF incomplete : 0.605650E-05 0.979396E-05 -0.153939E-04 + Pulay + GGA : -0.811018E-01 0.470467E-01 0.145126E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.343107E-03 -0.177784E-03 0.874237E-01 + atom # 363 + Hellmann-Feynman : 0.592353E-01 -0.349934E-01 0.244178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494463E-04 0.221901E-04 0.204061E-02 + Hartree pot. SCF incomplete : -0.258320E-05 0.744412E-05 -0.583944E-05 + Pulay + GGA : -0.590106E-01 0.351447E-01 -0.249356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.271584E-03 0.180919E-03 -0.314260E-02 + atom # 364 + Hellmann-Feynman : 0.390637E-01 -0.228141E-01 -0.184201E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114729E-02 -0.639069E-03 -0.745298E-02 + Hartree pot. SCF incomplete : 0.252872E-05 -0.136088E-04 0.108451E-04 + Pulay + GGA : -0.397465E-01 0.232099E-01 0.190784E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.466976E-03 -0.256835E-03 0.583948E-01 + atom # 365 + Hellmann-Feynman : 0.918203E-05 0.826547E-02 0.181930E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129063E-07 0.139714E-03 0.544325E-02 + Hartree pot. SCF incomplete : -0.207619E-08 -0.161030E-05 -0.137247E-05 + Pulay + GGA : -0.881468E-05 -0.948579E-02 -0.182898E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.352373E-06 -0.108222E-02 -0.424064E-02 + atom # 366 + Hellmann-Feynman : 0.274445E-01 0.159009E-01 0.144333E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202368E-03 0.756854E-04 -0.295675E-02 + Hartree pot. SCF incomplete : -0.646884E-06 -0.420889E-06 -0.723815E-06 + Pulay + GGA : -0.271572E-01 -0.157385E-01 -0.144948E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.489094E-03 0.237708E-03 -0.645102E-01 + atom # 367 + Hellmann-Feynman : -0.920232E-05 -0.294777E-03 -0.139841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148785E-08 -0.237276E-05 -0.304534E-04 + Hartree pot. SCF incomplete : -0.904779E-08 0.881413E-06 -0.749100E-05 + Pulay + GGA : 0.967544E-05 0.338497E-03 0.139321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.462590E-06 0.422282E-04 -0.558123E-03 + atom # 368 + Hellmann-Feynman : 0.689941E-05 0.560145E-04 -0.232696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362567E-08 0.161175E-06 -0.147407E-02 + Hartree pot. SCF incomplete : 0.375264E-08 -0.191996E-06 -0.141743E-05 + Pulay + GGA : -0.757913E-05 -0.970310E-04 0.205735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.679594E-06 -0.410473E-04 -0.284367E-01 + atom # 369 + Hellmann-Feynman : 0.546687E-01 0.315545E-01 -0.625060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186119E-05 -0.143341E-06 -0.107144E-03 + Hartree pot. SCF incomplete : -0.124225E-05 -0.975637E-06 0.235471E-05 + Pulay + GGA : -0.537277E-01 -0.310355E-01 0.594855E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.937921E-03 0.517869E-03 -0.303089E-01 + atom # 370 + Hellmann-Feynman : 0.151477E-05 0.939441E-01 0.428223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145258E-07 0.953413E-05 0.695158E-04 + Hartree pot. SCF incomplete : 0.211798E-07 0.186672E-05 -0.335640E-05 + Pulay + GGA : -0.206375E-05 -0.938759E-01 -0.429025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.542330E-06 0.796076E-04 -0.736317E-03 + atom # 371 + Hellmann-Feynman : 0.804634E-05 0.689214E-04 0.358925E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334911E-08 0.282569E-06 0.177904E-03 + Hartree pot. SCF incomplete : 0.751677E-08 -0.512685E-06 0.360707E-05 + Pulay + GGA : -0.840035E-05 -0.603239E-04 -0.359777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.343143E-06 0.836740E-05 -0.669968E-03 + atom # 372 + Hellmann-Feynman : 0.149126E-01 0.865066E-02 -0.384423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.956763E-05 -0.566657E-05 -0.121865E-03 + Hartree pot. SCF incomplete : 0.158560E-05 0.272688E-06 0.356196E-05 + Pulay + GGA : -0.149173E-01 -0.864142E-02 0.383060E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.127435E-04 0.385059E-05 -0.148122E-02 + atom # 373 + Hellmann-Feynman : 0.395926E-05 -0.958700E-02 0.620662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758267E-08 0.603948E-05 0.364398E-03 + Hartree pot. SCF incomplete : -0.293387E-07 -0.603275E-05 -0.211829E-04 + Pulay + GGA : -0.274988E-05 0.954377E-02 -0.622164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.118762E-05 -0.432236E-04 -0.115890E-02 + atom # 374 + Hellmann-Feynman : -0.175403E-04 -0.241129E-04 -0.382498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867541E-08 -0.469194E-06 -0.214615E-03 + Hartree pot. SCF incomplete : 0.543864E-07 -0.191176E-05 -0.601635E-06 + Pulay + GGA : 0.172762E-04 0.361746E-04 0.381243E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.218444E-06 0.968076E-05 -0.147003E-02 + atom # 375 + Hellmann-Feynman : 0.214429E-01 0.122636E-01 0.131715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107790E-04 -0.700616E-05 -0.134956E-03 + Hartree pot. SCF incomplete : -0.584163E-07 0.399213E-05 0.581935E-05 + Pulay + GGA : -0.214983E-01 -0.122821E-01 -0.132633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.662750E-04 -0.214776E-04 -0.104718E-02 + atom # 376 + Hellmann-Feynman : -0.113779E-03 0.936035E-01 -0.144312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404754E-07 0.501552E-03 0.582357E-02 + Hartree pot. SCF incomplete : 0.119363E-07 -0.905901E-06 -0.252665E-04 + Pulay + GGA : 0.505920E-04 -0.935972E-01 0.145128E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.631342E-04 0.506850E-03 0.874040E-01 + atom # 377 + Hellmann-Feynman : -0.536891E-05 -0.129591E-03 0.330502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145203E-06 0.277026E-05 0.207956E-02 + Hartree pot. SCF incomplete : 0.241961E-07 -0.131073E-04 -0.417760E-05 + Pulay + GGA : 0.548207E-05 0.149208E-03 -0.336489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.784834E-08 0.928007E-05 -0.391104E-02 + atom # 378 + Hellmann-Feynman : 0.977123E-02 0.530477E-02 -0.179937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197152E-03 0.130349E-03 -0.651933E-02 + Hartree pot. SCF incomplete : -0.350653E-04 -0.867746E-05 0.212633E-04 + Pulay + GGA : -0.991343E-02 -0.546136E-02 0.186273E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.198789E-04 -0.349157E-04 0.568710E-01 + atom # 379 + Hellmann-Feynman : -0.616353E-01 -0.591225E-01 0.190806E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683133E-04 0.349618E-03 0.522827E-02 + Hartree pot. SCF incomplete : 0.730245E-06 0.333051E-07 -0.505071E-05 + Pulay + GGA : 0.596964E-01 0.558207E-01 -0.191831E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.200653E-02 -0.295213E-02 -0.502711E-02 + atom # 380 + Hellmann-Feynman : -0.213414E-04 -0.936041E-01 0.144509E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214223E-07 0.451430E-03 -0.225824E-02 + Hartree pot. SCF incomplete : 0.133628E-08 0.167049E-05 0.254849E-05 + Pulay + GGA : 0.214409E-04 0.890142E-01 -0.145118E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.122259E-06 -0.413680E-02 -0.631949E-01 + atom # 381 + Hellmann-Feynman : -0.578718E-01 0.301089E-01 -0.180615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120043E-04 -0.419134E-05 -0.556289E-04 + Hartree pot. SCF incomplete : 0.980199E-06 0.688692E-07 -0.738547E-05 + Pulay + GGA : 0.578611E-01 -0.299993E-01 0.180201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.229756E-05 0.105442E-03 -0.476849E-03 + atom # 382 + Hellmann-Feynman : -0.532127E-01 -0.210596E-01 -0.240503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.787156E-05 0.179535E-04 -0.148843E-02 + Hartree pot. SCF incomplete : -0.448270E-06 -0.477216E-06 -0.230496E-05 + Pulay + GGA : 0.509937E-01 0.195371E-01 0.210431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.222723E-02 -0.150505E-02 -0.315630E-01 + atom # 383 + Hellmann-Feynman : -0.177831E-04 0.353706E-01 -0.653363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590009E-08 0.124016E-04 -0.985509E-04 + Hartree pot. SCF incomplete : 0.123784E-07 0.108060E-08 0.339207E-05 + Pulay + GGA : 0.166450E-04 -0.348237E-01 0.618771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.113158E-05 0.559305E-03 -0.346871E-01 + atom # 384 + Hellmann-Feynman : -0.481002E-01 0.222825E-01 0.430605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.837901E-05 0.198703E-05 0.115163E-03 + Hartree pot. SCF incomplete : 0.127532E-05 -0.255900E-06 -0.412102E-05 + Pulay + GGA : 0.481308E-01 -0.222930E-01 -0.430854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.402510E-04 -0.875815E-05 -0.138328E-03 + atom # 385 + Hellmann-Feynman : -0.369249E-01 0.213568E-01 0.463261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705153E-05 0.154047E-04 0.185300E-03 + Hartree pot. SCF incomplete : -0.637511E-06 -0.483589E-06 0.295694E-05 + Pulay + GGA : 0.368696E-01 -0.212926E-01 -0.463786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.629113E-04 0.791228E-04 -0.336981E-03 + atom # 386 + Hellmann-Feynman : -0.214753E-04 -0.917486E-02 -0.391080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103418E-07 0.188739E-04 -0.108597E-03 + Hartree pot. SCF incomplete : -0.457281E-07 -0.414269E-06 0.435263E-05 + Pulay + GGA : 0.210397E-04 0.916450E-02 0.390081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.491689E-06 0.810043E-05 -0.110329E-02 + atom # 387 + Hellmann-Feynman : 0.272690E-01 0.698725E-01 0.769723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214406E-04 -0.717815E-06 0.253165E-03 + Hartree pot. SCF incomplete : 0.348110E-04 0.104820E-04 -0.241244E-04 + Pulay + GGA : -0.271448E-01 -0.698345E-01 -0.769731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.137561E-03 0.477576E-04 0.220799E-03 + atom # 388 + Hellmann-Feynman : -0.254959E-01 0.107320E-01 -0.418666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130630E-04 0.651845E-05 -0.230125E-03 + Hartree pot. SCF incomplete : -0.470897E-05 -0.110677E-05 0.742764E-05 + Pulay + GGA : 0.254959E-01 -0.108670E-01 0.417779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.839634E-05 -0.129593E-03 -0.110964E-02 + atom # 389 + Hellmann-Feynman : -0.207424E-05 0.421649E-01 0.126237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176159E-08 0.138772E-04 -0.193344E-03 + Hartree pot. SCF incomplete : 0.421341E-07 -0.301106E-05 0.164785E-04 + Pulay + GGA : 0.203579E-05 -0.421641E-01 -0.126508E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.192681E-08 0.116033E-04 -0.447487E-03 + atom # 390 + Hellmann-Feynman : 0.932125E-02 0.137549E+00 -0.142050E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137023E-02 0.905198E-03 0.916639E-02 + Hartree pot. SCF incomplete : -0.415315E-05 -0.523061E-05 -0.968442E-05 + Pulay + GGA : -0.769998E-02 -0.137822E+00 0.142833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : 0.246890E-03 0.627069E-03 0.874745E-01 + atom # 391 + Hellmann-Feynman : -0.360672E-03 0.684626E-01 0.244177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401538E-04 0.329760E-04 0.203876E-02 + Hartree pot. SCF incomplete : -0.366970E-04 -0.143498E-05 -0.188619E-05 + Pulay + GGA : 0.620925E-03 -0.683228E-01 -0.249365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.263710E-03 0.171363E-03 -0.315040E-02 + atom # 392 + Hellmann-Feynman : 0.937255E-04 0.447326E-01 -0.184207E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472476E-06 0.133311E-02 -0.745195E-02 + Hartree pot. SCF incomplete : -0.286169E-07 0.727481E-05 0.169744E-04 + Pulay + GGA : -0.646795E-04 -0.455963E-01 0.190793E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.294899E-04 0.476768E-03 0.584309E-01 + atom # 393 + Hellmann-Feynman : -0.444083E-01 -0.145381E+00 0.197960E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.916336E-04 0.252823E-03 0.488179E-02 + Hartree pot. SCF incomplete : -0.179568E-05 -0.203916E-05 -0.344877E-05 + Pulay + GGA : 0.422063E-01 0.139212E+00 -0.198874E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.211219E-02 -0.591810E-02 -0.426104E-02 + atom # 394 + Hellmann-Feynman : -0.959691E-01 -0.120149E+00 0.144519E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217853E-03 0.647792E-03 -0.119024E-02 + Hartree pot. SCF incomplete : 0.123442E-05 0.465552E-06 0.538899E-05 + Pulay + GGA : 0.920588E-01 0.114392E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.369120E-02 -0.510869E-02 -0.627619E-01 + atom # 395 + Hellmann-Feynman : 0.573406E-01 -0.498992E-01 -0.845460E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249413E-04 0.307939E-05 -0.576048E-04 + Hartree pot. SCF incomplete : -0.200232E-06 0.842533E-06 -0.702710E-05 + Pulay + GGA : -0.572452E-01 0.499329E-01 0.843884E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.702360E-04 0.377030E-04 -0.222263E-03 + atom # 396 + Hellmann-Feynman : -0.284177E-01 -0.487195E-01 -0.209099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211853E-05 -0.309293E-04 -0.150137E-02 + Hartree pot. SCF incomplete : -0.108478E-05 0.374775E-06 -0.264376E-05 + Pulay + GGA : 0.281228E-01 0.468281E-01 0.178996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.293859E-03 -0.192200E-02 -0.316067E-01 + atom # 397 + Hellmann-Feynman : -0.392073E-01 -0.392147E-01 -0.655725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202495E-05 -0.254704E-04 -0.922822E-04 + Hartree pot. SCF incomplete : 0.659401E-06 -0.892912E-07 0.270246E-05 + Pulay + GGA : 0.377106E-01 0.378472E-01 0.621717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149808E-02 -0.139304E-02 -0.340977E-01 + atom # 398 + Hellmann-Feynman : 0.908734E-01 -0.190795E-01 0.496845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242621E-05 0.407851E-05 0.109261E-03 + Hartree pot. SCF incomplete : 0.912679E-06 -0.128529E-05 -0.433392E-05 + Pulay + GGA : -0.905335E-01 0.192381E-01 -0.496249E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.338377E-03 0.161427E-03 0.700237E-03 + atom # 399 + Hellmann-Feynman : 0.270135E-03 0.149011E-01 0.446491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157016E-04 0.606130E-05 0.172457E-03 + Hartree pot. SCF incomplete : -0.408912E-08 0.132941E-05 0.272757E-05 + Pulay + GGA : -0.155166E-03 -0.147121E-01 -0.446587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.130667E-03 0.196366E-03 0.789258E-04 + atom # 400 + Hellmann-Feynman : -0.507850E-01 0.489577E-01 -0.485380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146574E-04 0.128147E-05 -0.117660E-03 + Hartree pot. SCF incomplete : -0.856360E-06 0.962384E-06 0.269226E-05 + Pulay + GGA : 0.508411E-01 -0.487490E-01 0.485073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : 0.698555E-04 0.210973E-03 -0.422503E-03 + atom # 401 + Hellmann-Feynman : -0.695993E-01 0.699656E-01 0.793114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122375E-04 0.990333E-05 0.336688E-03 + Hartree pot. SCF incomplete : -0.279345E-05 0.153117E-04 -0.164604E-04 + Pulay + GGA : 0.683173E-01 -0.710947E-01 -0.795715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.127255E-02 -0.110385E-02 -0.228035E-02 + atom # 402 + Hellmann-Feynman : -0.441187E-01 -0.370420E-01 -0.486447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599312E-05 0.353322E-05 -0.226765E-03 + Hartree pot. SCF incomplete : -0.188819E-05 -0.362962E-06 0.117686E-04 + Pulay + GGA : 0.442888E-01 0.368655E-01 0.485986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : 0.174165E-03 -0.173369E-03 -0.676184E-03 + atom # 403 + Hellmann-Feynman : -0.238742E-01 0.260148E-01 0.169436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354525E-05 -0.152481E-04 -0.179565E-03 + Hartree pot. SCF incomplete : -0.605973E-05 -0.743917E-05 0.806184E-05 + Pulay + GGA : 0.238261E-01 -0.265553E-01 -0.169738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.577121E-04 -0.563191E-03 -0.473074E-03 + atom # 404 + Hellmann-Feynman : 0.232524E+00 0.376204E+00 -0.145665E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424155E-03 0.216316E-02 0.461280E-02 + Hartree pot. SCF incomplete : -0.843149E-05 -0.647865E-05 -0.829126E-05 + Pulay + GGA : -0.237894E+00 -0.384129E+00 0.146418E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.580317E-02 -0.576808E-02 0.799672E-01 + atom # 405 + Hellmann-Feynman : 0.106656E+00 0.175520E+00 0.274988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104750E-04 -0.195365E-04 0.185777E-02 + Hartree pot. SCF incomplete : -0.150047E-04 -0.341595E-04 -0.172248E-05 + Pulay + GGA : -0.106353E+00 -0.175505E+00 -0.278530E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.299254E-03 -0.387737E-04 -0.168633E-02 + atom # 406 + Hellmann-Feynman : 0.967159E-01 0.234300E+00 -0.197931E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147670E-02 0.150472E-02 -0.848296E-02 + Hartree pot. SCF incomplete : 0.152820E-04 0.203231E-05 0.434587E-05 + Pulay + GGA : -0.947970E-01 -0.235015E+00 0.204623E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.457506E-03 0.791690E-03 0.584486E-01 + atom # 407 + Hellmann-Feynman : -0.148301E+00 0.344248E-01 0.197950E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281312E-03 -0.755495E-04 0.488196E-02 + Hartree pot. SCF incomplete : -0.277916E-05 -0.132552E-05 -0.342029E-05 + Pulay + GGA : 0.141859E+00 -0.332515E-01 -0.198864E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.616413E-02 0.109648E-02 -0.426130E-02 + atom # 408 + Hellmann-Feynman : -0.105691E+00 -0.609398E-01 0.144052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594251E-03 0.302117E-03 -0.966579E-03 + Hartree pot. SCF incomplete : -0.733561E-06 -0.752581E-06 0.368167E-05 + Pulay + GGA : 0.100336E+00 0.578419E-01 -0.144657E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.476105E-02 -0.279656E-02 -0.614377E-01 + atom # 409 + Hellmann-Feynman : -0.145325E-01 0.745474E-01 -0.845002E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106460E-04 -0.219956E-04 -0.578414E-04 + Hartree pot. SCF incomplete : 0.305537E-07 0.112608E-07 -0.644939E-05 + Pulay + GGA : 0.146101E-01 -0.744826E-01 0.843408E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.670751E-04 0.428386E-04 -0.223727E-03 + atom # 410 + Hellmann-Feynman : -0.121474E+00 -0.701949E-01 -0.211595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.994821E-06 -0.443291E-06 -0.151990E-02 + Hartree pot. SCF incomplete : -0.598617E-06 -0.468229E-07 -0.168097E-05 + Pulay + GGA : 0.117752E+00 0.680029E-01 0.180046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.372358E-02 -0.219254E-02 -0.330710E-01 + atom # 411 + Hellmann-Feynman : -0.416489E-02 -0.246058E-02 -0.655497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159295E-04 -0.830699E-05 -0.898292E-04 + Hartree pot. SCF incomplete : -0.576860E-06 -0.397049E-06 0.168354E-05 + Pulay + GGA : 0.314598E-02 0.185027E-02 0.618595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.103542E-02 -0.619019E-03 -0.369903E-01 + atom # 412 + Hellmann-Feynman : 0.288888E-01 0.883115E-01 0.496878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196404E-05 -0.383743E-05 0.108995E-03 + Hartree pot. SCF incomplete : -0.727035E-06 0.151613E-06 -0.362372E-05 + Pulay + GGA : -0.285872E-01 -0.880910E-01 -0.496288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : 0.302791E-03 0.216786E-03 0.695231E-03 + atom # 413 + Hellmann-Feynman : 0.364664E-02 0.208461E-02 0.449632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346235E-05 0.244684E-05 0.202015E-03 + Hartree pot. SCF incomplete : -0.503996E-07 0.306587E-06 0.356195E-05 + Pulay + GGA : -0.354166E-02 -0.202227E-02 -0.449423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.108393E-03 0.650954E-04 0.413982E-03 + atom # 414 + Hellmann-Feynman : 0.406722E-01 0.235386E-01 -0.503503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849884E-05 0.519178E-05 -0.134082E-03 + Hartree pot. SCF incomplete : -0.561479E-06 -0.130826E-07 0.105609E-05 + Pulay + GGA : -0.404662E-01 -0.234174E-01 0.503518E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.213970E-03 0.126457E-03 -0.117960E-03 + atom # 415 + Hellmann-Feynman : 0.258102E-01 -0.953940E-01 0.793157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139680E-04 0.633015E-05 0.335507E-03 + Hartree pot. SCF incomplete : 0.632668E-06 -0.135840E-04 -0.561933E-05 + Pulay + GGA : -0.274347E-01 0.948418E-01 -0.795766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.160996E-02 -0.559506E-03 -0.227954E-02 + atom # 416 + Hellmann-Feynman : -0.176534E-01 -0.101788E-01 -0.495541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.900654E-05 0.491355E-05 -0.248244E-03 + Hartree pot. SCF incomplete : 0.411897E-06 0.234053E-05 0.602876E-05 + Pulay + GGA : 0.178896E-01 0.103111E-01 0.495347E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : 0.245604E-03 0.139505E-03 -0.436565E-03 + atom # 417 + Hellmann-Feynman : 0.573346E-01 0.331673E-01 0.792134E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135886E-04 0.787534E-05 -0.175202E-03 + Hartree pot. SCF incomplete : -0.212369E-05 -0.510737E-05 0.142641E-05 + Pulay + GGA : -0.576361E-01 -0.333421E-01 -0.796594E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.290049E-03 -0.172007E-03 -0.619797E-03 + atom # 418 + Hellmann-Feynman : 0.441996E+00 0.131340E-01 -0.145661E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159793E-02 -0.137569E-02 0.462797E-02 + Hartree pot. SCF incomplete : 0.109650E-05 -0.313634E-05 0.283022E-05 + Pulay + GGA : -0.451461E+00 -0.137570E-01 0.146415E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.786594E-02 -0.200180E-02 0.800292E-01 + atom # 419 + Hellmann-Feynman : 0.889641E-01 0.512394E-01 0.349192E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.783635E-04 0.457220E-04 0.203992E-02 + Hartree pot. SCF incomplete : 0.427025E-06 0.138571E-04 -0.384568E-05 + Pulay + GGA : -0.913773E-01 -0.526478E-01 -0.356605E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.233434E-02 -0.134886E-02 -0.537725E-02 + atom # 420 + Hellmann-Feynman : 0.781668E+00 0.451047E+00 -0.120909E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360361E-04 0.421807E-04 -0.480148E-02 + Hartree pot. SCF incomplete : -0.752706E-05 -0.162909E-04 -0.463492E-05 + Pulay + GGA : -0.785369E+00 -0.453193E+00 0.126044E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.367293E-02 -0.212044E-02 0.465515E-01 + atom # 421 + Hellmann-Feynman : -0.146092E+00 0.844493E-01 0.195471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319304E-03 -0.203077E-03 0.485939E-02 + Hartree pot. SCF incomplete : -0.152677E-05 0.892067E-06 -0.601700E-05 + Pulay + GGA : 0.139766E+00 -0.807986E-01 -0.196595E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.600818E-02 0.344853E-02 -0.638184E-02 + atom # 422 + Hellmann-Feynman : -0.866203E-01 0.500394E-01 0.146238E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463553E-03 -0.308524E-03 0.581100E-03 + Hartree pot. SCF incomplete : 0.414111E-06 -0.549494E-07 0.118778E-04 + Pulay + GGA : 0.828071E-01 -0.478408E-01 -0.146810E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.334925E-02 0.189009E-02 -0.565907E-01 + atom # 423 + Hellmann-Feynman : 0.662778E-02 -0.377644E-02 -0.622518E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263401E-04 0.157435E-04 -0.654573E-04 + Hartree pot. SCF incomplete : 0.749932E-06 -0.621969E-06 -0.581065E-05 + Pulay + GGA : -0.653236E-02 0.372379E-02 0.620802E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.698236E-04 -0.375355E-04 -0.242825E-03 + atom # 424 + Hellmann-Feynman : -0.747283E-01 0.283705E-01 -0.186583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195574E-04 -0.597656E-05 -0.151791E-02 + Hartree pot. SCF incomplete : 0.460812E-06 0.133561E-05 -0.133394E-05 + Pulay + GGA : 0.713060E-01 -0.278156E-01 0.154989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.344139E-02 0.550309E-03 -0.331134E-01 + atom # 425 + Hellmann-Feynman : -0.790639E-01 0.455279E-01 -0.713283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640653E-06 0.488682E-06 -0.988113E-04 + Hartree pot. SCF incomplete : 0.361213E-06 -0.125735E-06 0.123230E-05 + Pulay + GGA : 0.761005E-01 -0.438456E-01 0.674479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.296239E-02 0.168262E-02 -0.389015E-01 + atom # 426 + Hellmann-Feynman : 0.819785E-01 -0.473683E-01 0.516248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.900190E-05 0.526717E-05 0.120771E-03 + Hartree pot. SCF incomplete : -0.315049E-06 0.805429E-06 -0.307689E-05 + Pulay + GGA : -0.818701E-01 0.473102E-01 -0.515517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : 0.990733E-04 -0.520102E-04 0.848809E-03 + atom # 427 + Hellmann-Feynman : -0.298816E-01 0.180127E-01 0.493111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388237E-05 0.803048E-05 0.204390E-03 + Hartree pot. SCF incomplete : 0.193259E-06 0.123349E-05 0.171878E-05 + Pulay + GGA : 0.299672E-01 -0.179950E-01 -0.492869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.896535E-04 0.269322E-04 0.448488E-03 + atom # 428 + Hellmann-Feynman : -0.354308E-01 0.203478E-01 -0.525016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104046E-04 0.612837E-05 -0.141400E-03 + Hartree pot. SCF incomplete : -0.773730E-07 -0.952996E-07 0.725275E-06 + Pulay + GGA : 0.355646E-01 -0.204235E-01 0.525226E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.123332E-03 -0.696834E-04 0.694531E-04 + atom # 429 + Hellmann-Feynman : -0.427781E-01 0.245422E-01 0.812301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118845E-05 -0.822881E-06 0.261441E-03 + Hartree pot. SCF incomplete : -0.587119E-05 0.125928E-04 -0.394992E-05 + Pulay + GGA : 0.417156E-01 -0.239301E-01 -0.814212E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.106715E-02 0.623870E-03 -0.165370E-02 + atom # 430 + Hellmann-Feynman : 0.602335E-01 -0.130673E-01 -0.506934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144322E-04 -0.179833E-04 -0.244032E-03 + Hartree pot. SCF incomplete : 0.116508E-05 0.290785E-06 0.594863E-05 + Pulay + GGA : -0.602085E-01 0.132001E-01 0.507436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : 0.406125E-04 0.115156E-03 0.263353E-03 + atom # 431 + Hellmann-Feynman : -0.382459E-01 0.220933E-01 0.132933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248100E-04 -0.150403E-04 -0.160304E-03 + Hartree pot. SCF incomplete : 0.322916E-05 -0.462337E-05 -0.448797E-05 + Pulay + GGA : 0.378784E-01 -0.218575E-01 -0.132628E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.339445E-03 0.216213E-03 0.140396E-03 + atom # 432 + Hellmann-Feynman : 0.101322E+01 -0.584576E+00 -0.136741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543464E-02 -0.309743E-02 0.580648E-02 + Hartree pot. SCF incomplete : -0.826542E-06 0.354346E-05 -0.197415E-05 + Pulay + GGA : -0.102612E+01 0.591998E+00 0.137481E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.746049E-02 0.432832E-02 0.798142E-01 + atom # 433 + Hellmann-Feynman : -0.269202E+00 -0.813095E-01 0.233371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115170E-03 -0.181714E-03 0.202728E-02 + Hartree pot. SCF incomplete : -0.306835E-05 -0.266421E-06 -0.395076E-05 + Pulay + GGA : 0.266642E+00 0.807683E-01 -0.242477E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.267751E-02 -0.723176E-03 -0.708266E-02 + atom # 434 + Hellmann-Feynman : 0.730862E-01 -0.423529E-01 -0.249972E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130615E-02 -0.745088E-03 -0.128787E-01 + Hartree pot. SCF incomplete : -0.297312E-05 0.559078E-05 -0.299873E-05 + Pulay + GGA : -0.778267E-01 0.450927E-01 0.254463E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.343732E-02 0.200025E-02 0.320284E-01 + atom # 435 + Hellmann-Feynman : -0.205914E-01 0.831465E-01 0.190797E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353513E-03 -0.144091E-03 0.522830E-02 + Hartree pot. SCF incomplete : -0.466400E-06 -0.656612E-07 -0.504460E-05 + Pulay + GGA : 0.187022E-01 -0.798203E-01 -0.191823E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.153612E-02 0.318196E-02 -0.502825E-02 + atom # 436 + Hellmann-Feynman : -0.562034E-01 0.143302E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487821E-03 -0.573390E-03 -0.119025E-02 + Hartree pot. SCF incomplete : -0.394120E-07 -0.149968E-05 0.516950E-05 + Pulay + GGA : 0.531782E-01 -0.137038E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.253748E-02 0.568870E-02 -0.627608E-01 + atom # 437 + Hellmann-Feynman : 0.549502E-01 0.349482E-01 -0.180731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105345E-04 -0.709547E-05 -0.557738E-04 + Hartree pot. SCF incomplete : -0.919690E-06 -0.155754E-05 -0.635913E-05 + Pulay + GGA : -0.548484E-01 -0.349902E-01 0.180313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.903265E-04 -0.506282E-04 -0.480082E-03 + atom # 438 + Hellmann-Feynman : -0.121356E-01 0.692902E-02 -0.161174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277091E-04 0.160431E-04 -0.150486E-02 + Hartree pot. SCF incomplete : 0.121792E-05 -0.106387E-05 -0.145608E-05 + Pulay + GGA : 0.116108E-01 -0.667073E-02 0.133899E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.551306E-03 0.273268E-03 -0.287814E-01 + atom # 439 + Hellmann-Feynman : -0.144127E-01 0.535290E-01 -0.655668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221631E-04 0.159493E-04 -0.929883E-04 + Hartree pot. SCF incomplete : -0.329356E-06 -0.997581E-06 0.210750E-05 + Pulay + GGA : 0.139966E-01 -0.515872E-01 0.621664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.438589E-03 0.195672E-02 -0.340955E-01 + atom # 440 + Hellmann-Feynman : 0.432563E-01 0.304961E-01 0.430620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320951E-05 -0.839611E-05 0.114600E-03 + Hartree pot. SCF incomplete : 0.199349E-06 0.602161E-07 -0.578185E-05 + Pulay + GGA : -0.432926E-01 -0.304959E-01 -0.430876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.393311E-04 -0.807575E-05 -0.147157E-03 + atom # 441 + Hellmann-Feynman : 0.312021E-01 -0.180692E-01 0.507717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120008E-04 -0.703545E-05 0.194436E-03 + Hartree pot. SCF incomplete : 0.882790E-06 -0.886362E-06 0.225456E-05 + Pulay + GGA : -0.311054E-01 0.180199E-01 -0.507825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.109538E-03 -0.572402E-04 0.893776E-04 + atom # 442 + Hellmann-Feynman : 0.676775E-01 0.193509E-01 -0.485321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688180E-05 -0.137169E-04 -0.118399E-03 + Hartree pot. SCF incomplete : 0.888999E-07 -0.196440E-06 0.267248E-05 + Pulay + GGA : -0.675273E-01 -0.194917E-01 0.485006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : 0.143437E-03 -0.154702E-03 -0.431405E-03 + atom # 443 + Hellmann-Feynman : 0.469046E-01 -0.585917E-01 0.769735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101198E-04 0.193603E-04 0.254693E-03 + Hartree pot. SCF incomplete : 0.223780E-06 -0.300973E-04 -0.281024E-04 + Pulay + GGA : -0.469774E-01 0.585009E-01 -0.769720E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.624054E-04 -0.101577E-03 0.241657E-03 + atom # 444 + Hellmann-Feynman : -0.103305E-01 0.589120E-02 -0.503290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135529E-04 0.696696E-05 -0.224538E-03 + Hartree pot. SCF incomplete : 0.452173E-06 -0.236194E-05 0.590425E-05 + Pulay + GGA : 0.100928E-01 -0.574000E-02 0.502863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.250760E-03 0.155810E-03 -0.645372E-03 + atom # 445 + Hellmann-Feynman : 0.343792E-01 0.764471E-02 0.169452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123702E-04 0.108038E-04 -0.180474E-03 + Hartree pot. SCF incomplete : -0.713633E-05 0.686358E-05 0.664358E-05 + Pulay + GGA : -0.348197E-01 -0.730504E-02 -0.169754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.460039E-03 0.357342E-03 -0.475590E-03 + atom # 446 + Hellmann-Feynman : 0.114339E+00 -0.769768E-01 -0.142045E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140755E-02 0.794702E-03 0.913601E-02 + Hartree pot. SCF incomplete : 0.279951E-06 0.534431E-05 -0.263941E-05 + Pulay + GGA : -0.115391E+00 0.756629E-01 0.142829E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.355247E-03 -0.513915E-03 0.875311E-01 + atom # 447 + Hellmann-Feynman : 0.160121E+00 -0.925421E-01 0.221164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236431E-03 0.137237E-03 0.175749E-02 + Hartree pot. SCF incomplete : 0.463066E-06 -0.131905E-04 -0.272598E-05 + Pulay + GGA : -0.159359E+00 0.921372E-01 -0.223954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.525843E-03 -0.280861E-03 -0.103543E-02 + atom # 448 + Hellmann-Feynman : 0.154872E+00 -0.200863E+00 -0.197956E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201324E-02 0.523820E-03 -0.844842E-02 + Hartree pot. SCF incomplete : -0.318771E-05 -0.127434E-04 0.784125E-05 + Pulay + GGA : -0.156379E+00 0.199624E+00 0.204639E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.502718E-03 -0.727876E-03 0.583935E-01 + atom # 449 + Hellmann-Feynman : 0.560572E-01 0.325361E-01 0.201128E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129339E-03 0.559815E-04 0.539308E-02 + Hartree pot. SCF incomplete : 0.104400E-05 0.813636E-06 -0.204387E-05 + Pulay + GGA : -0.539960E-01 -0.313503E-01 -0.201667E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.219165E-02 0.124257E-02 -0.425564E-05 + atom # 450 + Hellmann-Feynman : -0.839753E-01 0.137496E+00 0.142210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200702E-03 -0.327746E-03 -0.269097E-02 + Hartree pot. SCF incomplete : 0.268005E-06 0.275825E-05 0.454252E-06 + Pulay + GGA : 0.806541E-01 -0.133201E+00 -0.142921E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.312016E-02 0.397022E-02 -0.738610E-01 + atom # 451 + Hellmann-Feynman : 0.526610E-01 0.304082E-01 -0.168140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407676E-05 0.329741E-05 -0.417922E-04 + Hartree pot. SCF incomplete : -0.399436E-06 -0.204646E-06 -0.552720E-05 + Pulay + GGA : -0.524939E-01 -0.303095E-01 0.167707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.170727E-03 0.101816E-03 -0.479701E-03 + atom # 452 + Hellmann-Feynman : 0.827192E-02 0.567062E-01 -0.240358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192830E-04 -0.193641E-05 -0.148852E-02 + Hartree pot. SCF incomplete : -0.437672E-06 0.126124E-06 -0.175578E-05 + Pulay + GGA : -0.844744E-02 -0.540854E-01 0.210290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.156676E-03 0.261897E-02 -0.315583E-01 + atom # 453 + Hellmann-Feynman : 0.268849E-01 0.158767E-01 -0.647043E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.636694E-06 0.393496E-05 -0.932536E-04 + Hartree pot. SCF incomplete : 0.820164E-07 0.892471E-06 0.263680E-05 + Pulay + GGA : -0.260222E-01 -0.153755E-01 0.615907E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.863372E-03 0.506028E-03 -0.312261E-01 + atom # 454 + Hellmann-Feynman : 0.547901E-01 0.316935E-01 0.413072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152586E-04 0.857055E-05 0.634307E-04 + Hartree pot. SCF incomplete : -0.197603E-05 0.494263E-08 -0.509825E-05 + Pulay + GGA : -0.547921E-01 -0.316755E-01 -0.413771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : 0.113028E-04 0.265048E-04 -0.640894E-03 + atom # 455 + Hellmann-Feynman : 0.368709E-01 0.213729E-01 0.463222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163133E-04 -0.116104E-05 0.185200E-03 + Hartree pot. SCF incomplete : 0.256576E-06 0.699365E-07 0.306494E-05 + Pulay + GGA : -0.367931E-01 -0.213422E-01 -0.463751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.943565E-04 0.296210E-04 -0.341262E-03 + atom # 456 + Hellmann-Feynman : 0.580370E-01 -0.368292E-01 -0.414618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244908E-05 -0.160500E-05 -0.118378E-03 + Hartree pot. SCF incomplete : -0.140841E-06 -0.289651E-06 0.353330E-05 + Pulay + GGA : -0.579172E-01 0.367850E-01 0.413745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : 0.122090E-03 -0.461014E-04 -0.988500E-03 + atom # 457 + Hellmann-Feynman : -0.305429E-02 -0.179836E-02 0.578046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180563E-04 0.107598E-04 0.370474E-03 + Hartree pot. SCF incomplete : 0.154646E-04 0.124988E-04 0.255460E-04 + Pulay + GGA : 0.276385E-02 0.163073E-02 -0.579170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.256917E-03 -0.144362E-03 -0.728775E-03 + atom # 458 + Hellmann-Feynman : 0.219230E-01 0.167389E-01 -0.418718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288423E-06 -0.160390E-04 -0.229793E-03 + Hartree pot. SCF incomplete : 0.849022E-06 0.213762E-05 0.112928E-04 + Pulay + GGA : -0.220657E-01 -0.166375E-01 0.417826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.142122E-03 0.874098E-04 -0.111040E-02 + atom # 459 + Hellmann-Feynman : 0.291461E-01 -0.159865E-01 0.209756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170265E-04 0.116469E-04 -0.155736E-03 + Hartree pot. SCF incomplete : 0.823864E-07 -0.417227E-05 -0.159103E-04 + Pulay + GGA : -0.293062E-01 0.158598E-01 -0.209738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.143032E-03 -0.119262E-03 -0.153521E-03 + atom # 460 + Hellmann-Feynman : 0.112312E+00 0.648522E-01 -0.142440E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203702E-03 0.158966E-03 0.628700E-02 + Hartree pot. SCF incomplete : 0.727760E-05 0.988183E-06 0.136514E-04 + Pulay + GGA : -0.112930E+00 -0.651673E-01 0.143254E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.406905E-03 -0.155164E-03 0.877217E-01 + atom # 461 + Hellmann-Feynman : 0.596211E-01 -0.341272E-01 0.244163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.929204E-05 -0.501781E-04 0.204035E-02 + Hartree pot. SCF incomplete : 0.131054E-04 0.362668E-04 -0.358865E-05 + Pulay + GGA : -0.596454E-01 0.338312E-01 -0.249347E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : -0.194828E-05 -0.309873E-03 -0.314739E-02 + atom # 462 + Hellmann-Feynman : 0.126315E-02 0.205536E-01 -0.189666E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.837960E-03 0.376241E-03 -0.660362E-02 + Hartree pot. SCF incomplete : -0.832758E-06 0.233253E-04 -0.249330E-04 + Pulay + GGA : -0.246697E-02 -0.217328E-01 0.196164E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.366695E-03 -0.779636E-03 0.583476E-01 + atom # 463 + Hellmann-Feynman : 0.616320E-01 -0.591261E-01 0.190805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.682735E-04 0.349670E-03 0.522822E-02 + Hartree pot. SCF incomplete : -0.729747E-06 0.369420E-07 -0.507084E-05 + Pulay + GGA : -0.596921E-01 0.558245E-01 -0.191831E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.200742E-02 -0.295186E-02 -0.502793E-02 + atom # 464 + Hellmann-Feynman : 0.769299E-01 -0.141285E+00 0.142211E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147927E-03 0.276133E-03 -0.269116E-02 + Hartree pot. SCF incomplete : 0.202882E-05 -0.151195E-05 0.109271E-05 + Pulay + GGA : -0.748723E-01 0.136258E+00 -0.142923E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.191165E-02 -0.475203E-02 -0.738516E-01 + atom # 465 + Hellmann-Feynman : 0.578588E-01 0.301100E-01 -0.180614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119963E-04 -0.418852E-05 -0.556269E-04 + Hartree pot. SCF incomplete : -0.100884E-05 0.127456E-06 -0.739805E-05 + Pulay + GGA : -0.578482E-01 -0.300003E-01 0.180200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.233654E-05 0.105715E-03 -0.476652E-03 + atom # 466 + Hellmann-Feynman : 0.532073E-01 -0.210770E-01 -0.240502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.786225E-05 0.179567E-04 -0.148842E-02 + Hartree pot. SCF incomplete : 0.447712E-06 -0.499179E-06 -0.229576E-05 + Pulay + GGA : -0.509905E-01 0.195544E-01 0.210431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.222508E-02 -0.150505E-02 -0.315623E-01 + atom # 467 + Hellmann-Feynman : 0.271830E-01 0.153718E-01 -0.647169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297144E-05 0.196260E-06 -0.931298E-04 + Hartree pot. SCF incomplete : 0.624372E-06 -0.109021E-06 0.324520E-05 + Pulay + GGA : -0.262930E-01 -0.149116E-01 0.616027E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.893520E-03 0.460320E-03 -0.312312E-01 + atom # 468 + Hellmann-Feynman : 0.480905E-01 0.222613E-01 0.430604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839915E-05 0.199133E-05 0.115148E-03 + Hartree pot. SCF incomplete : -0.124642E-05 -0.210671E-06 -0.410413E-05 + Pulay + GGA : -0.481215E-01 -0.222723E-01 -0.430854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.406978E-04 -0.916076E-05 -0.138488E-03 + atom # 469 + Hellmann-Feynman : 0.369339E-01 0.213448E-01 0.463231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.703202E-05 0.154022E-04 0.185289E-03 + Hartree pot. SCF incomplete : 0.641826E-06 -0.507896E-06 0.296277E-05 + Pulay + GGA : -0.368782E-01 -0.212811E-01 -0.463756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.633789E-04 0.785378E-04 -0.336736E-03 + atom # 470 + Hellmann-Feynman : -0.292559E-02 0.687378E-01 -0.414680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195227E-06 0.288209E-05 -0.117695E-03 + Hartree pot. SCF incomplete : 0.116967E-06 -0.408440E-06 0.398755E-05 + Pulay + GGA : 0.293332E-02 -0.685954E-01 0.413809E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : 0.804797E-05 0.144856E-03 -0.985035E-03 + atom # 471 + Hellmann-Feynman : -0.272472E-01 0.698802E-01 0.769725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214673E-04 -0.714673E-06 0.253138E-03 + Hartree pot. SCF incomplete : -0.347399E-04 0.104270E-04 -0.242805E-04 + Pulay + GGA : 0.271259E-01 -0.698421E-01 -0.769732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.134564E-03 0.478012E-04 0.221801E-03 + atom # 472 + Hellmann-Feynman : 0.254731E-01 0.107248E-01 -0.418657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130627E-04 0.653327E-05 -0.230121E-03 + Hartree pot. SCF incomplete : 0.471137E-05 -0.116111E-05 0.742386E-05 + Pulay + GGA : -0.254741E-01 -0.108609E-01 0.417770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.933656E-05 -0.130726E-03 -0.110956E-02 + atom # 473 + Hellmann-Feynman : 0.683270E-03 0.332488E-01 0.209800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193919E-04 0.707315E-05 -0.156158E-03 + Hartree pot. SCF incomplete : 0.877085E-07 0.214771E-05 -0.161743E-04 + Pulay + GGA : -0.898714E-03 -0.332923E-01 -0.209792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.195965E-03 -0.342661E-04 -0.164542E-03 + atom # 474 + Hellmann-Feynman : -0.955777E-02 0.137408E+00 -0.142050E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136993E-02 0.903432E-03 0.916604E-02 + Hartree pot. SCF incomplete : 0.431666E-05 -0.522514E-05 -0.970748E-05 + Pulay + GGA : 0.783780E-02 -0.137644E+00 0.142834E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : -0.345732E-03 0.661811E-03 0.875083E-01 + atom # 475 + Hellmann-Feynman : 0.356295E-03 0.684623E-01 0.244210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.403896E-04 0.330063E-04 0.203869E-02 + Hartree pot. SCF incomplete : 0.366476E-04 -0.162955E-05 -0.202924E-05 + Pulay + GGA : -0.616758E-03 -0.683228E-01 -0.249398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.264205E-03 0.170831E-03 -0.315190E-02 + atom # 476 + Hellmann-Feynman : 0.186110E-01 -0.953523E-02 -0.189674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.727551E-03 0.558573E-03 -0.659940E-02 + Hartree pot. SCF incomplete : 0.133945E-04 -0.125438E-04 -0.276187E-04 + Pulay + GGA : -0.201750E-01 0.900444E-02 0.196171E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.823027E-03 0.152446E-04 0.583520E-01 + atom # 477 + Hellmann-Feynman : 0.152585E-05 -0.168511E+00 0.195486E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158564E-07 0.349300E-03 0.485915E-02 + Hartree pot. SCF incomplete : 0.904331E-08 -0.220791E-05 -0.627742E-05 + Pulay + GGA : -0.105132E-05 0.161205E+00 -0.196609E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.499429E-06 -0.695825E-02 -0.637785E-02 + atom # 478 + Hellmann-Feynman : 0.959160E-01 -0.120156E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217814E-03 0.647784E-03 -0.119022E-02 + Hartree pot. SCF incomplete : -0.121915E-05 0.476483E-06 0.539579E-05 + Pulay + GGA : -0.920066E-01 0.114398E+00 -0.145134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.369044E-02 -0.510900E-02 -0.627617E-01 + atom # 479 + Hellmann-Feynman : 0.171532E-04 0.773663E-02 -0.623489E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843179E-08 -0.293413E-04 -0.653795E-04 + Hartree pot. SCF incomplete : -0.112208E-07 0.104064E-05 -0.696864E-05 + Pulay + GGA : -0.173623E-04 -0.762793E-02 0.621834E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.211905E-06 0.804022E-04 -0.237872E-03 + atom # 480 + Hellmann-Feynman : -0.675328E-05 -0.139483E-01 -0.161301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299987E-10 -0.318071E-04 -0.150475E-02 + Hartree pot. SCF incomplete : 0.113599E-07 0.159932E-05 -0.244658E-05 + Pulay + GGA : 0.650582E-05 0.133023E-01 0.134021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.236135E-06 -0.676235E-03 -0.287870E-01 + atom # 481 + Hellmann-Feynman : 0.391857E-01 -0.392077E-01 -0.655714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201852E-05 -0.254706E-04 -0.922821E-04 + Hartree pot. SCF incomplete : -0.653148E-06 -0.148270E-06 0.272368E-05 + Pulay + GGA : -0.376901E-01 0.378402E-01 0.621706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149693E-02 -0.139313E-02 -0.340978E-01 + atom # 482 + Hellmann-Feynman : -0.212540E-05 0.947375E-01 0.516274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559004E-08 -0.957369E-05 0.121390E-03 + Hartree pot. SCF incomplete : 0.195300E-07 -0.155733E-05 -0.144281E-05 + Pulay + GGA : 0.162625E-05 -0.946108E-01 -0.515536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.485218E-06 0.115646E-03 0.858280E-03 + atom # 483 + Hellmann-Feynman : -0.106707E-04 0.361226E-01 0.507613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154614E-07 0.146736E-04 0.194449E-03 + Hartree pot. SCF incomplete : -0.234980E-07 0.176250E-05 0.226576E-05 + Pulay + GGA : 0.110192E-04 -0.360079E-01 -0.507714E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.309534E-06 0.131185E-03 0.955962E-04 + atom # 484 + Hellmann-Feynman : 0.507558E-01 0.489759E-01 -0.485350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146616E-04 0.129112E-05 -0.117642E-03 + Hartree pot. SCF incomplete : 0.832300E-06 0.983263E-06 0.274022E-05 + Pulay + GGA : -0.508126E-01 -0.487669E-01 0.485043E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : -0.706125E-04 0.211273E-03 -0.422112E-03 + atom # 485 + Hellmann-Feynman : -0.327838E-05 -0.492814E-01 0.812225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146808E-07 0.491957E-05 0.262074E-03 + Hartree pot. SCF incomplete : -0.330289E-07 -0.171987E-04 0.115378E-06 + Pulay + GGA : 0.428722E-05 0.480870E-01 -0.814146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : 0.990491E-06 -0.120672E-02 -0.165892E-02 + atom # 486 + Hellmann-Feynman : -0.177501E-04 -0.118559E-01 -0.503299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.924223E-08 -0.148565E-04 -0.224409E-03 + Hartree pot. SCF incomplete : -0.289050E-07 0.301367E-05 -0.226317E-06 + Pulay + GGA : 0.166130E-04 0.115897E-01 0.502881E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.115676E-05 -0.278111E-03 -0.642203E-03 + atom # 487 + Hellmann-Feynman : 0.238600E-01 0.260405E-01 0.169430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355389E-05 -0.152267E-04 -0.179576E-03 + Hartree pot. SCF incomplete : 0.608529E-05 -0.750623E-05 0.804560E-05 + Pulay + GGA : -0.238126E-01 -0.265809E-01 -0.169730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.570527E-04 -0.563157E-03 -0.471359E-03 + atom # 488 + Hellmann-Feynman : -0.374623E-03 0.117047E+01 -0.136722E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406100E-05 0.639676E-02 0.583818E-02 + Hartree pot. SCF incomplete : 0.161129E-06 -0.274196E-05 -0.996226E-05 + Pulay + GGA : 0.439757E-03 -0.118540E+01 0.137462E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.612344E-04 -0.853495E-02 0.797880E-01 + atom # 489 + Hellmann-Feynman : 0.143378E-04 0.184852E+00 0.221413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285231E-07 -0.273276E-03 0.175943E-02 + Hartree pot. SCF incomplete : -0.255274E-07 0.140944E-04 0.640867E-06 + Pulay + GGA : -0.156531E-04 -0.183933E+00 -0.224248E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.136939E-05 0.659842E-03 -0.107415E-02 + atom # 490 + Hellmann-Feynman : -0.964786E-01 0.234303E+00 -0.197924E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147716E-02 0.150430E-02 -0.848362E-02 + Hartree pot. SCF incomplete : -0.154214E-04 0.198715E-05 0.437762E-05 + Pulay + GGA : 0.946272E-01 -0.235015E+00 0.204617E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.389658E-03 0.794201E-03 0.584518E-01 + atom # 491 + Hellmann-Feynman : -0.108824E+00 -0.626500E-01 0.196810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106140E-03 0.423103E-04 0.458410E-02 + Hartree pot. SCF incomplete : 0.134784E-05 0.428295E-06 -0.779141E-05 + Pulay + GGA : 0.106414E+00 0.612574E-01 -0.197885E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.230204E-02 -0.134984E-02 -0.617532E-02 + atom # 492 + Hellmann-Feynman : -0.322469E-04 -0.999665E-01 0.146235E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841351E-08 0.494254E-03 0.580792E-03 + Hartree pot. SCF incomplete : -0.120803E-08 0.654400E-06 0.116381E-04 + Pulay + GGA : 0.314768E-04 0.955558E-01 -0.146807E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.762858E-06 -0.391579E-02 -0.566004E-01 + atom # 493 + Hellmann-Feynman : -0.139062E+00 -0.803292E-01 -0.263285E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.305356E-04 -0.167735E-04 -0.981232E-04 + Hartree pot. SCF incomplete : 0.158877E-06 0.400427E-06 -0.749318E-05 + Pulay + GGA : 0.139003E+00 0.802933E-01 0.262449E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.892338E-04 -0.522216E-04 -0.189247E-03 + atom # 494 + Hellmann-Feynman : -0.128127E-01 -0.790073E-01 -0.186459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150201E-04 -0.137995E-04 -0.151774E-02 + Hartree pot. SCF incomplete : 0.120710E-05 0.181647E-06 -0.191028E-05 + Pulay + GGA : 0.116157E-01 0.756997E-01 0.154870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.121090E-02 -0.332118E-02 -0.331083E-01 + atom # 495 + Hellmann-Feynman : -0.125237E-04 -0.912397E-01 -0.713349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128842E-08 0.170669E-05 -0.984074E-04 + Hartree pot. SCF incomplete : -0.400122E-07 0.501586E-06 0.164901E-05 + Pulay + GGA : 0.113802E-04 0.878019E-01 0.674541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.118481E-05 -0.343560E-02 -0.389052E-01 + atom # 496 + Hellmann-Feynman : -0.294416E-02 -0.166651E-02 0.538594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.880187E-05 -0.467037E-05 0.112236E-03 + Hartree pot. SCF incomplete : 0.127161E-05 -0.298386E-06 -0.190631E-05 + Pulay + GGA : 0.306167E-02 0.173737E-02 -0.537304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : 0.109982E-03 0.658916E-04 0.140042E-02 + atom # 497 + Hellmann-Feynman : 0.616680E-03 -0.349111E-01 0.493079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.856323E-05 0.481775E-06 0.204554E-03 + Hartree pot. SCF incomplete : 0.859661E-06 -0.223728E-07 0.208755E-05 + Pulay + GGA : -0.559721E-03 0.349790E-01 -0.492835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.663819E-04 0.683120E-04 0.450294E-03 + atom # 498 + Hellmann-Feynman : -0.990979E-05 -0.407512E-01 -0.525056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209888E-08 -0.114205E-04 -0.141323E-03 + Hartree pot. SCF incomplete : -0.329534E-07 0.475562E-06 0.984513E-06 + Pulay + GGA : 0.924920E-05 0.409069E-01 0.525268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.691440E-06 0.144761E-03 0.708410E-04 + atom # 499 + Hellmann-Feynman : -0.178064E+00 -0.102837E+00 0.673938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681504E-07 0.244383E-05 0.354987E-03 + Hartree pot. SCF incomplete : -0.128194E-05 -0.385807E-05 -0.983679E-05 + Pulay + GGA : 0.176963E+00 0.102191E+00 -0.676853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.110236E-02 -0.647216E-03 -0.257001E-02 + atom # 500 + Hellmann-Feynman : 0.187698E-01 0.586603E-01 -0.506947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.792826E-05 0.218201E-04 -0.243577E-03 + Hartree pot. SCF incomplete : 0.121796E-05 0.348707E-05 0.225769E-05 + Pulay + GGA : -0.186452E-01 -0.587136E-01 0.507460E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : 0.117946E-03 -0.279533E-04 0.271416E-03 + atom # 501 + Hellmann-Feynman : 0.320439E-05 -0.440411E-01 0.132901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230423E-07 0.300324E-04 -0.159466E-03 + Hartree pot. SCF incomplete : 0.128887E-08 0.919124E-05 -0.551214E-05 + Pulay + GGA : -0.225949E-05 0.436030E-01 -0.132586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : 0.923152E-06 -0.398941E-03 0.150477E-03 + atom # 502 + Hellmann-Feynman : 0.462823E+01 0.267212E+01 -0.533033E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102325E-01 -0.587399E-02 0.171440E-01 + Hartree pot. SCF incomplete : 0.898865E-05 0.951728E-05 0.678127E-05 + Pulay + GGA : -0.462755E+01 -0.267160E+01 0.537233E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.954596E-02 -0.534643E-02 0.591571E-01 + atom # 503 + Hellmann-Feynman : -0.205113E+00 -0.192560E+00 0.233320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214562E-03 -0.552010E-05 0.203145E-02 + Hartree pot. SCF incomplete : 0.231403E-05 -0.674775E-05 -0.219540E-05 + Pulay + GGA : 0.203368E+00 0.190632E+00 -0.242454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.195721E-02 -0.194074E-02 -0.710474E-02 + atom # 504 + Hellmann-Feynman : 0.145738E-03 0.844108E-01 -0.249996E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914730E-06 0.157450E-02 -0.129107E-01 + Hartree pot. SCF incomplete : 0.753933E-07 -0.106870E-04 -0.595577E-05 + Pulay + GGA : -0.112135E-03 -0.899614E-01 0.254490E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.327639E-04 -0.398672E-02 0.320291E-01 + atom # 505 + Hellmann-Feynman : -0.686727E-03 0.893863E-03 -0.680992E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259769E-05 0.544042E-04 0.758739E-02 + Hartree pot. SCF incomplete : 0.212806E-08 -0.173376E-06 -0.209038E-04 + Pulay + GGA : 0.684293E-03 -0.882816E-03 0.698934E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.503000E-05 0.652774E-04 0.186987E+00 + atom # 506 + Hellmann-Feynman : -0.292080E-03 -0.253026E-03 0.989714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165212E-04 0.238604E-04 -0.527279E+00 + Hartree pot. SCF incomplete : -0.187521E-08 -0.282277E-07 -0.209885E-04 + Pulay + GGA : 0.271962E-03 0.277149E-03 -0.936104E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.359831E-05 0.479552E-04 0.880112E-02 + atom # 507 + Hellmann-Feynman : -0.137570E-04 -0.729658E-04 0.136439E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.564096E-05 -0.348819E-04 -0.428649E-01 + Hartree pot. SCF incomplete : -0.431860E-07 0.357733E-07 0.206286E-04 + Pulay + GGA : 0.198624E-04 0.140177E-03 -0.137082E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.117031E-04 0.323648E-04 -0.492808E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.6262E-05 + | Change of sum of eigenvalues : 0.8627E-02 eV + | Change of total energy : -0.5702E-07 eV + | Change of forces : 0.1146E-05 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.812000 -8947.42975 + 2 2.00000 -328.804598 -8947.22833 + 3 2.00000 -328.804598 -8947.22833 + 4 2.00000 -328.804598 -8947.22833 + 5 2.00000 -328.804540 -8947.22678 + 6 2.00000 -328.804540 -8947.22678 + 7 2.00000 -328.804540 -8947.22678 + 8 2.00000 -328.804524 -8947.22634 + 9 2.00000 -328.804524 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25.09448 + 10066 0.00000 0.923351 25.12565 + 10067 0.00000 0.923358 25.12584 + 10068 0.00000 0.925417 25.18187 + 10069 0.00000 0.925419 25.18194 + 10070 0.00000 0.928006 25.25234 + 10071 0.00000 0.928010 25.25245 + 10072 0.00000 0.929506 25.29313 + 10073 0.00000 0.929799 25.30113 + 10074 0.00000 0.929800 25.30113 + 10075 0.00000 0.929851 25.30252 + 10076 0.00000 0.930515 25.32061 + 10077 0.00000 0.930890 25.33081 + 10078 0.00000 0.930894 25.33090 + 10079 0.00000 0.930923 25.33171 + 10080 0.00000 0.930928 25.33185 + 10081 0.00000 0.930929 25.33187 + 10082 0.00000 0.931376 25.34404 + 10083 0.00000 0.932117 25.36419 + 10084 0.00000 0.932326 25.36987 + 10085 0.00000 0.932326 25.36988 + 10086 0.00000 0.933027 25.38896 + 10087 0.00000 0.933029 25.38902 + 10088 0.00000 0.933999 25.41541 + 10089 0.00000 0.934000 25.41542 + 10090 0.00000 0.935031 25.44349 + 10091 0.00000 0.936288 25.47768 + 10092 0.00000 0.936621 25.48674 + 10093 0.00000 0.936625 25.48688 + 10094 0.00000 0.936673 25.48816 + 10095 0.00000 0.937641 25.51451 + 10096 0.00000 0.937644 25.51459 + 10097 0.00000 0.938680 25.54278 + 10098 0.00000 0.939059 25.55310 + 10099 0.00000 0.939060 25.55314 + 10100 0.00000 0.939096 25.55411 + 10101 0.00000 0.939141 25.55533 + 10102 0.00000 0.939141 25.55533 + 10103 0.00000 0.939552 25.56651 + 10104 0.00000 0.939553 25.56654 + 10105 0.00000 0.939595 25.56768 + 10106 0.00000 0.939639 25.56887 + 10107 0.00000 0.939641 25.56892 + 10108 0.00000 0.939968 25.57782 + 10109 0.00000 0.939970 25.57788 + 10110 0.00000 0.939985 25.57830 + 10111 0.00000 0.940025 25.57938 + 10112 0.00000 0.940055 25.58019 + 10113 0.00000 0.940057 25.58025 + 10114 0.00000 0.940266 25.58594 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99986170 eV (relative to internal zero) + | Occupation number: 1.99962238 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97158331 eV (relative to internal zero) + | Occupation number: 0.65710269 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02827839 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828222 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97472228 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33776310 eV + | Potential vacuum level, "lower" slab surface: -0.18059299 eV + | Work function ("upper" slab surface) : 4.63695918 eV + | Work function ("lower" slab surface) : 4.79412929 eV + | VBM (reference: upper vacuum level) : 4.66209860 eV + | CBM (reference: upper vacuum level) : 4.63382022 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 80 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 554.597 s 554.635 s + | Charge density & force component update : 451.010 s 451.041 s + | Density mixing : 0.068 s 0.021 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 26.087 s 26.089 s + | Hartree pot. SCF incomplete forces : 18.127 s 18.128 s + | Integration : 24.881 s 24.882 s + | Solution of K.-S. eqns. : 34.207 s 34.214 s + | Total energy evaluation : 0.006 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.822 MB (on task 439) + | Maximum: 129.323 MB (on task 263) + | Average: 122.039 MB + | Peak value for overall tracked memory usage: + | Minimum: 242.803 MB (on task 2 after allocating d_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.273 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 59.974 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.123 s + | Time get_set_sparse_local_matrix_scalapack: 1.318871 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.476 s + | Time get_set_sparse_local_matrix_scalapack: 1.315630 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7433857065995397 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488703.27899915 Ha -13298292.83125662 eV + | XC energy correction : -34227.86625449 Ha -931387.62926549 eV + | XC potential correction : 44477.76844304 Ha 1210301.65880547 eV + | Free-atom electrostatic energy: -362305.16119744 Ha -9858825.04767790 eV + | Hartree energy correction : 949.91280511 Ha 25848.44258133 eV + | vdW energy correction : -5.74338571 Ha -156.28547679 eV + | Entropy correction : -0.00017398 Ha -0.00473437 eV + | --------------------------- + | Total energy : -839814.36858863 Ha -22852511.69229001 eV + | Total energy, T -> 0 : -839814.36876262 Ha -22852511.69702438 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36893660 Ha -22852511.70175875 eV + + Derived energy quantities: + | Kinetic energy : 852310.23427938 Ha 23192541.49826124 eV + | Electrostatic energy : -1657890.99322782 Ha -45113509.27580898 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293401 Ha -2.25674932 eV + | Sum of eigenvalues per atom : -26229.37442062 eV + | Total energy (T->0) per atom : -45073.98756810 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98757743 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.521287E-05 0.125734E+00 0.196812E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268535E-08 -0.141342E-03 0.458396E-02 + Hartree pot. SCF incomplete : -0.100454E-07 -0.158465E-05 -0.762282E-05 + Pulay + GGA : 0.621345E-05 -0.122954E+00 -0.197887E+01 + Van der Waals : 0.389306E-04 -0.512524E-04 0.584574E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.399185E-04 0.258534E-02 0.522854E-01 + atom # 2 + Hellmann-Feynman : 0.865717E-01 0.500485E-01 0.146238E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.463502E-03 -0.308504E-03 0.581323E-03 + Hartree pot. SCF incomplete : -0.414935E-06 -0.598746E-07 0.118606E-04 + Pulay + GGA : -0.827601E-01 -0.478497E-01 -0.146810E+02 + Van der Waals : -0.684059E-05 0.397561E-04 0.885911E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.334081E-02 0.193002E-02 0.320011E-01 + atom # 3 + Hellmann-Feynman : -0.158535E-04 0.160580E+00 -0.263162E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.442208E-08 0.359113E-04 -0.980361E-04 + Hartree pot. SCF incomplete : -0.168885E-07 -0.102719E-05 -0.728550E-05 + Pulay + GGA : 0.160455E-04 -0.160509E+00 0.262313E-01 + Van der Waals : -0.248344E-06 -0.129179E-03 0.210271E-03 + ---------------------------------------------------------------- + Total forces( 3) : -0.688415E-07 -0.232526E-04 0.200849E-04 + atom # 4 + Hellmann-Feynman : -0.180816E-04 -0.249558E-04 -0.171834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125134E-08 0.390314E-07 -0.150281E-02 + Hartree pot. SCF incomplete : 0.492111E-08 -0.115452E-06 -0.329636E-06 + Pulay + GGA : 0.174984E-04 -0.161649E-04 0.144721E+00 + Van der Waals : -0.975105E-07 -0.617439E-06 -0.331228E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.674550E-06 -0.418146E-04 -0.319281E-01 + atom # 5 + Hellmann-Feynman : 0.790514E-01 0.455354E-01 -0.713271E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649358E-06 0.484930E-06 -0.988061E-04 + Hartree pot. SCF incomplete : -0.365580E-06 -0.111650E-06 0.119549E-05 + Pulay + GGA : -0.760891E-01 -0.438521E-01 0.674466E+00 + Van der Waals : 0.155962E-04 0.877634E-05 -0.447447E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.297697E-02 0.169245E-02 -0.393493E-01 + atom # 6 + Hellmann-Feynman : -0.358125E-05 0.340649E-02 0.538511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186938E-08 0.105611E-04 0.112103E-03 + Hartree pot. SCF incomplete : 0.625653E-08 -0.181300E-06 -0.144191E-05 + Pulay + GGA : 0.269568E-05 -0.353999E-02 -0.537217E+00 + Van der Waals : -0.230070E-06 -0.207577E-04 -0.360462E-03 + ---------------------------------------------------------------- + Total forces( 6) : -0.111124E-05 -0.143877E-03 0.104389E-02 + atom # 7 + Hellmann-Feynman : -0.256931E-04 -0.929521E-04 0.558541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758696E-08 0.420230E-06 0.238333E-03 + Hartree pot. SCF incomplete : 0.112066E-07 -0.706519E-07 0.241133E-05 + Pulay + GGA : 0.253519E-04 0.934776E-04 -0.558276E+00 + Van der Waals : -0.121795E-06 0.669718E-05 -0.214538E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.459393E-06 0.757226E-05 0.290936E-03 + atom # 8 + Hellmann-Feynman : 0.354131E-01 0.203483E-01 -0.524997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104001E-04 0.612313E-05 -0.141383E-03 + Hartree pot. SCF incomplete : 0.115999E-06 -0.813940E-07 0.719785E-06 + Pulay + GGA : -0.355476E-01 -0.204241E-01 0.525207E+00 + Van der Waals : -0.429767E-04 -0.186571E-04 0.486346E-03 + ---------------------------------------------------------------- + Total forces( 8) : -0.166993E-03 -0.883256E-04 0.555511E-03 + atom # 9 + Hellmann-Feynman : -0.136622E-04 0.205368E+00 0.673911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432325E-08 0.876399E-06 0.353766E-03 + Hartree pot. SCF incomplete : 0.169624E-07 0.552480E-05 -0.621841E-05 + Pulay + GGA : 0.165029E-04 -0.204083E+00 -0.676841E+00 + Van der Waals : -0.324493E-06 -0.159603E-03 0.257444E-03 + ---------------------------------------------------------------- + Total forces( 9) : 0.253749E-05 0.113198E-02 -0.232448E-02 + atom # 10 + Hellmann-Feynman : -0.665292E-05 -0.311952E-04 -0.425931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386053E-07 -0.192748E-06 -0.253931E-03 + Hartree pot. SCF incomplete : 0.283217E-07 -0.124369E-05 0.952645E-05 + Pulay + GGA : 0.871334E-05 0.381598E-04 0.427168E+00 + Van der Waals : 0.111017E-06 0.877054E-05 0.253849E-03 + ---------------------------------------------------------------- + Total forces( 10) : 0.216115E-05 0.142986E-04 0.124580E-02 + atom # 11 + Hellmann-Feynman : 0.382595E-01 0.220989E-01 0.132938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248748E-04 -0.150079E-04 -0.160282E-03 + Hartree pot. SCF incomplete : -0.325881E-05 -0.468442E-05 -0.447474E-05 + Pulay + GGA : -0.378882E-01 -0.218647E-01 -0.132633E+00 + Van der Waals : -0.564705E-04 -0.294658E-04 0.914968E-04 + ---------------------------------------------------------------- + Total forces( 11) : 0.286715E-03 0.185064E-03 0.232409E-03 + atom # 12 + Hellmann-Feynman : 0.356617E-03 -0.534396E+01 -0.532827E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153346E-05 0.118165E-01 0.171371E-01 + Hartree pot. SCF incomplete : -0.178109E-07 -0.179324E-04 0.521618E-05 + Pulay + GGA : -0.487310E-03 0.534311E+01 0.537029E+01 + Van der Waals : 0.129003E-03 -0.220491E-03 -0.861918E-01 + ---------------------------------------------------------------- + Total forces( 12) : -0.173888E-06 0.107263E-01 -0.270282E-01 + atom # 13 + Hellmann-Feynman : -0.909926E-04 -0.296171E-03 0.560070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132229E-06 -0.118428E-06 0.162086E-02 + Hartree pot. SCF incomplete : -0.388837E-07 0.362076E-07 -0.792051E-06 + Pulay + GGA : 0.918450E-04 0.288298E-03 -0.570990E+00 + Van der Waals : -0.443418E-08 0.350124E-04 0.192880E-02 + ---------------------------------------------------------------- + Total forces( 13) : 0.676867E-06 0.270570E-04 -0.737124E-02 + atom # 14 + Hellmann-Feynman : -0.730658E-01 -0.425105E-01 -0.249990E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130537E-02 -0.743568E-03 -0.128795E-01 + Hartree pot. SCF incomplete : 0.293113E-05 0.549162E-05 -0.282794E-05 + Pulay + GGA : 0.778542E-01 0.452402E-01 0.254481E+01 + Van der Waals : -0.327373E-02 -0.184861E-02 -0.427053E-01 + ---------------------------------------------------------------- + Total forces( 14) : 0.212322E-03 0.143080E-03 -0.106764E-01 + atom # 15 + Hellmann-Feynman : -0.103790E+00 0.111453E+00 0.197961E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189745E-03 -0.234258E-03 0.488165E-02 + Hartree pot. SCF incomplete : -0.490116E-06 0.341775E-05 -0.343207E-05 + Pulay + GGA : 0.995510E-01 -0.106462E+00 -0.198875E+01 + Van der Waals : 0.369128E-04 -0.366087E-04 0.585296E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.401261E-02 0.472313E-02 0.542690E-01 + atom # 16 + Hellmann-Feynman : -0.111988E-04 0.122075E+00 0.144053E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.424874E-07 -0.726269E-03 -0.966063E-03 + Hartree pot. SCF incomplete : -0.345223E-08 0.172503E-05 0.368696E-05 + Pulay + GGA : 0.106411E-04 -0.115888E+00 -0.144657E+02 + Van der Waals : -0.397080E-04 0.898302E-04 0.885433E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.402267E-04 0.555264E-02 0.271092E-01 + atom # 17 + Hellmann-Feynman : -0.717590E-01 -0.246350E-01 -0.845736E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141995E-04 0.211966E-04 -0.577750E-04 + Hartree pot. SCF incomplete : -0.249366E-06 -0.947045E-06 -0.618295E-05 + Pulay + GGA : 0.717432E-01 0.245386E-01 0.844120E-01 + Van der Waals : 0.395237E-04 0.566951E-05 0.157337E-03 + ---------------------------------------------------------------- + Total forces( 17) : 0.376086E-04 -0.705734E-04 -0.682609E-04 + atom # 18 + Hellmann-Feynman : -0.619690E-01 0.504921E-01 -0.186563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.456007E-05 0.199477E-04 -0.151795E-02 + Hartree pot. SCF incomplete : -0.109541E-05 -0.796207E-06 -0.174146E-05 + Pulay + GGA : 0.597390E-01 -0.478692E-01 0.154971E+00 + Van der Waals : 0.154226E-06 0.418222E-05 -0.331643E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.223550E-02 0.264620E-02 -0.364283E-01 + atom # 19 + Hellmann-Feynman : -0.101661E-04 0.487341E-02 -0.655524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522868E-08 0.194182E-04 -0.901802E-04 + Hartree pot. SCF incomplete : -0.141248E-07 0.176641E-06 0.115295E-05 + Pulay + GGA : 0.992172E-05 -0.372270E-02 0.618621E+00 + Van der Waals : -0.186361E-06 0.394663E-04 -0.447706E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.450096E-06 0.120977E-02 -0.374395E-01 + atom # 20 + Hellmann-Feynman : -0.618569E-01 -0.690389E-01 0.496820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429145E-05 0.110881E-06 0.108846E-03 + Hartree pot. SCF incomplete : -0.233489E-07 0.177023E-05 -0.380316E-05 + Pulay + GGA : 0.618179E-01 0.686790E-01 -0.496233E+00 + Van der Waals : 0.546882E-04 0.386865E-04 -0.401302E-03 + ---------------------------------------------------------------- + Total forces( 20) : 0.200189E-04 -0.319331E-03 0.291371E-03 + atom # 21 + Hellmann-Feynman : -0.305915E-01 0.168769E-01 0.493112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462354E-05 -0.723401E-05 0.204299E-03 + Hartree pot. SCF incomplete : -0.113607E-05 -0.108119E-05 0.156494E-05 + Pulay + GGA : 0.306211E-01 -0.169517E-01 -0.492872E+00 + Van der Waals : 0.423549E-04 -0.397859E-04 -0.185874E-03 + ---------------------------------------------------------------- + Total forces( 21) : 0.661545E-04 -0.122901E-03 0.259580E-03 + atom # 22 + Hellmann-Feynman : 0.543818E-07 -0.468630E-01 -0.503454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418590E-08 -0.102682E-04 -0.134301E-03 + Hartree pot. SCF incomplete : -0.825593E-08 0.268543E-06 0.172640E-05 + Pulay + GGA : -0.861334E-06 0.466346E-01 0.503462E+00 + Van der Waals : 0.847925E-07 -0.166630E-04 0.467076E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.734602E-06 -0.255052E-03 0.342795E-03 + atom # 23 + Hellmann-Feynman : 0.954212E-01 0.252522E-01 0.793087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170418E-05 -0.115060E-04 0.339260E-03 + Hartree pot. SCF incomplete : 0.146204E-04 -0.445415E-05 -0.127754E-04 + Pulay + GGA : -0.957641E-01 -0.235373E-01 -0.795702E+00 + Van der Waals : -0.108534E-04 -0.122561E-03 0.481756E-03 + ---------------------------------------------------------------- + Total forces( 23) : -0.337452E-03 0.157633E-02 -0.180763E-02 + atom # 24 + Hellmann-Feynman : 0.413661E-01 -0.456114E-01 -0.506915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224553E-04 -0.407072E-05 -0.244115E-03 + Hartree pot. SCF incomplete : 0.605033E-06 -0.364876E-05 0.222060E-05 + Pulay + GGA : -0.414642E-01 0.455412E-01 0.507427E+00 + Van der Waals : -0.227943E-04 0.176841E-04 0.299684E-03 + ---------------------------------------------------------------- + Total forces( 24) : -0.977806E-04 -0.602029E-04 0.569858E-03 + atom # 25 + Hellmann-Feynman : 0.141541E-04 -0.660851E-01 0.792507E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170171E-08 -0.153952E-04 -0.175984E-03 + Hartree pot. SCF incomplete : -0.842911E-08 0.583855E-05 0.586116E-05 + Pulay + GGA : -0.135915E-04 0.664459E-01 -0.797094E-01 + Van der Waals : 0.164483E-10 0.514468E-04 0.242791E-03 + ---------------------------------------------------------------- + Total forces( 25) : 0.552547E-06 0.402734E-03 -0.385995E-03 + atom # 26 + Hellmann-Feynman : 0.209659E+00 -0.389365E+00 -0.145668E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202399E-02 -0.688002E-03 0.462798E-02 + Hartree pot. SCF incomplete : -0.728062E-05 0.798586E-05 -0.117186E-04 + Pulay + GGA : -0.213851E+00 0.397882E+00 0.146422E+02 + Van der Waals : 0.274584E-02 -0.686927E-02 -0.829593E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.570979E-03 0.967772E-03 -0.289802E-02 + atom # 27 + Hellmann-Feynman : -0.644693E-01 0.273462E+00 0.233317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997472E-04 0.192295E-03 0.203660E-02 + Hartree pot. SCF incomplete : 0.119803E-05 0.610794E-05 -0.294367E-05 + Pulay + GGA : 0.636524E-01 -0.270961E+00 -0.242428E+00 + Van der Waals : 0.167539E-03 -0.375936E-03 0.274996E-02 + ---------------------------------------------------------------- + Total forces( 27) : -0.548435E-03 0.232339E-02 -0.432804E-02 + atom # 28 + Hellmann-Feynman : 0.499133E-04 -0.902802E+00 -0.120911E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150539E-05 -0.355771E-04 -0.480432E-02 + Hartree pot. SCF incomplete : -0.206839E-07 0.216686E-04 -0.837609E-05 + Pulay + GGA : -0.259122E-04 0.907110E+00 0.126046E+01 + Van der Waals : -0.261015E-04 -0.125513E-02 -0.541106E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.615727E-06 0.303872E-02 -0.756413E-02 + atom # 29 + Hellmann-Feynman : 0.324220E-02 0.187158E-01 0.192128E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217345E-03 -0.476311E-04 0.531960E-02 + Hartree pot. SCF incomplete : -0.123113E-05 0.247845E-06 -0.368884E-05 + Pulay + GGA : -0.359921E-02 -0.185941E-01 -0.192978E+01 + Van der Waals : 0.346657E-04 -0.354056E-04 0.586069E-01 + ---------------------------------------------------------------- + Total forces( 29) : -0.106224E-03 0.388802E-04 0.554194E-01 + atom # 30 + Hellmann-Feynman : -0.242949E-01 0.137265E+00 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.453577E-04 -0.751677E-03 -0.195877E-02 + Hartree pot. SCF incomplete : 0.155996E-05 -0.320117E-05 0.720713E-06 + Pulay + GGA : 0.225081E-01 -0.132032E+00 -0.144402E+02 + Van der Waals : -0.465497E-04 0.906070E-04 0.884800E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.178641E-02 0.456864E-02 0.210677E-01 + atom # 31 + Hellmann-Feynman : 0.620783E-01 -0.211673E-01 -0.127317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100150E-04 0.724751E-05 -0.381542E-04 + Hartree pot. SCF incomplete : 0.428523E-06 0.269625E-06 -0.583091E-05 + Pulay + GGA : -0.619751E-01 0.210991E-01 0.127189E+00 + Van der Waals : -0.368179E-04 0.169937E-04 0.136082E-03 + ---------------------------------------------------------------- + Total forces( 31) : 0.768034E-04 -0.437380E-04 -0.359539E-04 + atom # 32 + Hellmann-Feynman : -0.279670E-01 0.491679E-01 -0.209010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279647E-04 0.136438E-04 -0.150145E-02 + Hartree pot. SCF incomplete : 0.142714E-05 0.316313E-06 -0.265169E-05 + Pulay + GGA : 0.265134E-01 -0.480222E-01 0.178908E+00 + Van der Waals : 0.523172E-06 0.814106E-05 -0.333020E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.147967E-02 0.116788E-02 -0.349358E-01 + atom # 33 + Hellmann-Feynman : -0.597981E-02 0.708684E-01 -0.679726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199836E-06 -0.183500E-05 -0.774437E-04 + Hartree pot. SCF incomplete : 0.107003E-06 -0.366187E-06 0.160454E-05 + Pulay + GGA : 0.710482E-02 -0.692325E-01 0.644268E+00 + Van der Waals : -0.387032E-05 0.205535E-05 -0.422565E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.112105E-02 0.163569E-02 -0.359573E-01 + atom # 34 + Hellmann-Feynman : 0.324198E-01 0.157156E-01 0.534671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.506793E-05 0.184635E-04 0.865067E-04 + Hartree pot. SCF incomplete : 0.203703E-05 0.399667E-06 -0.516904E-05 + Pulay + GGA : -0.324774E-01 -0.157600E-01 -0.534548E+00 + Van der Waals : 0.511828E-04 -0.278819E-04 -0.439065E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.939971E-05 -0.533872E-04 -0.234620E-03 + atom # 35 + Hellmann-Feynman : 0.127156E-01 -0.754161E-02 0.446464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.334704E-05 -0.161802E-04 0.172175E-03 + Hartree pot. SCF incomplete : 0.785663E-06 -0.295630E-06 0.242230E-05 + Pulay + GGA : -0.126120E-01 0.736132E-02 -0.446563E+00 + Van der Waals : 0.680459E-04 0.193849E-04 -0.144510E-03 + ---------------------------------------------------------------- + Total forces( 35) : 0.169082E-03 -0.177379E-03 -0.693868E-04 + atom # 36 + Hellmann-Feynman : -0.510390E-01 0.353262E-01 -0.453470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.328320E-05 -0.435267E-05 -0.116315E-03 + Hartree pot. SCF incomplete : -0.909019E-06 -0.106878E-05 0.390645E-05 + Pulay + GGA : 0.510508E-01 -0.355522E-01 0.453297E+00 + Van der Waals : 0.546648E-04 -0.355740E-04 0.379560E-03 + ---------------------------------------------------------------- + Total forces( 36) : 0.622523E-04 -0.266961E-03 0.942614E-04 + atom # 37 + Hellmann-Feynman : 0.695586E-01 -0.106349E+00 0.605617E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215599E-05 -0.607681E-05 0.271699E-03 + Hartree pot. SCF incomplete : -0.160349E-04 0.136279E-04 0.236652E-04 + Pulay + GGA : -0.697308E-01 0.106203E+00 -0.606127E+00 + Van der Waals : -0.107143E-03 0.120041E-03 0.333316E-03 + ---------------------------------------------------------------- + Total forces( 37) : -0.293278E-03 -0.190212E-04 0.118568E-03 + atom # 38 + Hellmann-Feynman : -0.100284E-01 0.567768E-01 -0.486403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.618055E-07 -0.757203E-05 -0.226721E-03 + Hartree pot. SCF incomplete : -0.473075E-06 0.174547E-05 0.113101E-04 + Pulay + GGA : 0.978460E-02 -0.568077E-01 0.485940E+00 + Van der Waals : 0.109800E-03 -0.576911E-04 0.230889E-03 + ---------------------------------------------------------------- + Total forces( 38) : -0.134396E-03 -0.944455E-04 -0.447773E-03 + atom # 39 + Hellmann-Feynman : -0.102240E+00 0.495320E-01 0.138728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254378E-04 0.802778E-05 -0.140506E-03 + Hartree pot. SCF incomplete : -0.948945E-07 0.259376E-05 0.642801E-05 + Pulay + GGA : 0.101944E+00 -0.491048E-01 -0.139771E+00 + Van der Waals : 0.116738E-03 -0.810750E-04 0.200757E-03 + ---------------------------------------------------------------- + Total forces( 39) : -0.204986E-03 0.356713E-03 -0.976360E-03 + atom # 40 + Hellmann-Feynman : 0.239001E-01 -0.114059E+00 -0.141880E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.883186E-04 0.269543E-04 0.646268E-02 + Hartree pot. SCF incomplete : -0.823461E-05 0.182572E-05 0.151723E-04 + Pulay + GGA : -0.241567E-01 0.113765E+00 0.142691E+02 + Van der Waals : -0.164276E-04 0.309864E-03 -0.884575E-01 + ---------------------------------------------------------------- + Total forces( 40) : -0.369585E-03 0.448915E-04 -0.873426E-03 + atom # 41 + Hellmann-Feynman : 0.986745E-01 -0.180130E+00 0.274735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206728E-04 -0.160647E-05 0.185886E-02 + Hartree pot. SCF incomplete : -0.136975E-04 0.344536E-04 -0.329528E-05 + Pulay + GGA : -0.988557E-01 0.179897E+00 -0.278264E+00 + Van der Waals : -0.102445E-03 0.262083E-03 0.252594E-02 + ---------------------------------------------------------------- + Total forces( 41) : -0.318013E-03 0.617977E-04 0.852983E-03 + atom # 42 + Hellmann-Feynman : 0.268363E-01 -0.910977E-01 -0.211213E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978982E-03 0.952931E-03 -0.696457E-02 + Hartree pot. SCF incomplete : 0.383339E-04 -0.961823E-05 0.189875E-04 + Pulay + GGA : -0.277937E-01 0.912844E-01 0.217587E+01 + Van der Waals : 0.456216E-04 0.205697E-03 -0.579515E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.105493E-03 0.133575E-02 -0.115566E-02 + atom # 43 + Hellmann-Feynman : 0.176696E-01 -0.630447E-02 0.192140E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.836919E-04 0.183588E-03 0.531939E-02 + Hartree pot. SCF incomplete : -0.528507E-06 -0.148220E-05 -0.376985E-05 + Pulay + GGA : -0.177390E-01 0.593113E-02 -0.192990E+01 + Van der Waals : 0.257528E-04 -0.190921E-04 0.586081E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.395207E-04 -0.210324E-03 0.554292E-01 + atom # 44 + Hellmann-Feynman : 0.494902E-01 0.286890E-01 0.142768E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203199E-03 -0.158084E-03 -0.298115E-02 + Hartree pot. SCF incomplete : -0.253354E-05 -0.215573E-05 0.163212E-05 + Pulay + GGA : -0.478203E-01 -0.277251E-01 -0.143442E+02 + Van der Waals : -0.188410E-04 0.338204E-04 0.884423E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.144537E-02 0.837493E-03 0.180452E-01 + atom # 45 + Hellmann-Feynman : 0.127112E-01 0.643588E-01 -0.127238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107549E-04 0.644452E-05 -0.381356E-04 + Hartree pot. SCF incomplete : 0.354667E-06 0.809627E-06 -0.667121E-05 + Pulay + GGA : -0.127208E-01 -0.642355E-01 0.127111E+00 + Van der Waals : -0.288642E-05 -0.390954E-04 0.136269E-03 + ---------------------------------------------------------------- + Total forces( 45) : -0.144436E-05 0.913628E-04 -0.356487E-04 + atom # 46 + Hellmann-Feynman : -0.318889E-01 -0.184113E-01 -0.192627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433728E-06 -0.155126E-06 -0.148349E-02 + Hartree pot. SCF incomplete : -0.914920E-06 -0.341832E-06 -0.237473E-05 + Pulay + GGA : 0.295892E-01 0.170393E-01 0.165131E+00 + Van der Waals : 0.408055E-05 0.302082E-05 -0.334487E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.229694E-02 -0.136948E-02 -0.323265E-01 + atom # 47 + Hellmann-Feynman : 0.128604E-01 0.742107E-02 -0.770360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336863E-05 -0.103393E-05 -0.578348E-04 + Hartree pot. SCF incomplete : -0.494389E-06 -0.798645E-07 0.318635E-05 + Pulay + GGA : -0.117607E-01 -0.681121E-02 0.733430E+00 + Van der Waals : -0.112410E-04 -0.677204E-05 -0.400597E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.108456E-02 0.601975E-03 -0.373851E-01 + atom # 48 + Hellmann-Feynman : 0.297582E-01 0.202717E-01 0.534686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134883E-04 -0.135022E-04 0.866329E-04 + Hartree pot. SCF incomplete : 0.349235E-06 -0.849018E-08 -0.606433E-05 + Pulay + GGA : -0.298443E-01 -0.202752E-01 -0.534557E+00 + Van der Waals : 0.101717E-04 0.512651E-04 -0.444529E-03 + ---------------------------------------------------------------- + Total forces( 48) : -0.620668E-04 0.342907E-04 -0.234746E-03 + atom # 49 + Hellmann-Feynman : -0.248691E-01 -0.143084E-01 0.454947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788665E-05 -0.393128E-05 0.201472E-03 + Hartree pot. SCF incomplete : 0.389190E-07 -0.574488E-06 0.299566E-05 + Pulay + GGA : 0.248714E-01 0.143166E-01 -0.455061E+00 + Van der Waals : 0.108188E-03 0.610936E-04 -0.219964E-03 + ---------------------------------------------------------------- + Total forces( 49) : 0.102610E-03 0.648435E-04 -0.129424E-03 + atom # 50 + Hellmann-Feynman : 0.997627E-01 0.576444E-01 -0.465294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110738E-04 -0.624819E-05 -0.113253E-03 + Hartree pot. SCF incomplete : 0.204802E-07 -0.813847E-07 0.414661E-05 + Pulay + GGA : -0.996796E-01 -0.575886E-01 0.464853E+00 + Van der Waals : -0.390056E-04 -0.244040E-04 0.487951E-03 + ---------------------------------------------------------------- + Total forces( 50) : 0.329603E-04 0.251264E-04 -0.615718E-04 + atom # 51 + Hellmann-Feynman : -0.573675E-01 0.113366E+00 0.605760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458118E-05 0.464237E-05 0.271255E-03 + Hartree pot. SCF incomplete : 0.632964E-06 -0.242048E-04 0.205465E-04 + Pulay + GGA : 0.571435E-01 -0.113412E+00 -0.606265E+00 + Van der Waals : 0.607863E-04 -0.162324E-03 0.336229E-03 + ---------------------------------------------------------------- + Total forces( 51) : -0.167162E-03 -0.228309E-03 0.122530E-03 + atom # 52 + Hellmann-Feynman : 0.425071E-01 0.246424E-01 -0.460119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163177E-04 0.844809E-05 -0.279716E-03 + Hartree pot. SCF incomplete : 0.443314E-06 0.341560E-06 0.164452E-04 + Pulay + GGA : -0.426879E-01 -0.247228E-01 0.459844E+00 + Van der Waals : 0.441816E-04 0.131943E-04 0.157088E-03 + ---------------------------------------------------------------- + Total forces( 52) : -0.119890E-03 -0.584622E-04 -0.380594E-03 + atom # 53 + Hellmann-Feynman : 0.337383E-01 0.195261E-01 0.170979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.711428E-05 -0.546854E-05 -0.141966E-03 + Hartree pot. SCF incomplete : 0.551804E-06 0.227567E-05 -0.172073E-04 + Pulay + GGA : -0.338782E-01 -0.195871E-01 -0.170708E+00 + Van der Waals : -0.439487E-04 -0.341886E-04 -0.839035E-04 + ---------------------------------------------------------------- + Total forces( 53) : -0.190470E-03 -0.984478E-04 0.285467E-04 + atom # 54 + Hellmann-Feynman : -0.867570E-01 0.775193E-01 -0.141878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517186E-04 -0.317228E-04 0.644889E-02 + Hartree pot. SCF incomplete : 0.291411E-06 -0.323491E-05 0.148872E-04 + Pulay + GGA : 0.863377E-01 -0.775810E-01 0.142689E+02 + Van der Waals : 0.300921E-03 -0.212521E-03 -0.884657E-01 + ---------------------------------------------------------------- + Total forces( 54) : -0.169825E-03 -0.309257E-03 -0.875302E-03 + atom # 55 + Hellmann-Feynman : 0.255813E-01 0.146439E-01 0.193738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.391474E-04 -0.223335E-04 0.200517E-02 + Hartree pot. SCF incomplete : -0.356458E-07 0.181721E-06 -0.804948E-06 + Pulay + GGA : -0.261078E-01 -0.149366E-01 -0.198587E+00 + Van der Waals : -0.373976E-04 -0.259950E-04 0.297240E-02 + ---------------------------------------------------------------- + Total forces( 55) : -0.603109E-03 -0.340858E-03 0.128258E-03 + atom # 56 + Hellmann-Feynman : -0.404901E-01 -0.235760E-01 -0.175554E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554828E-03 0.331489E-03 -0.661876E-02 + Hartree pot. SCF incomplete : -0.137317E-04 -0.119353E-04 -0.281091E-04 + Pulay + GGA : 0.393961E-01 0.228970E-01 0.181949E+01 + Van der Waals : 0.120826E-03 0.130068E-03 -0.581101E-01 + ---------------------------------------------------------------- + Total forces( 56) : -0.432055E-03 -0.229451E-03 -0.805603E-03 + atom # 57 + Hellmann-Feynman : 0.444087E-01 -0.145381E+00 0.197962E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.916826E-04 0.252808E-03 0.488174E-02 + Hartree pot. SCF incomplete : 0.179584E-05 -0.203367E-05 -0.343002E-05 + Pulay + GGA : -0.422056E-01 0.139212E+00 -0.198876E+01 + Van der Waals : 0.268127E-04 -0.184824E-04 0.585320E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.214002E-02 -0.593645E-02 0.542700E-01 + atom # 58 + Hellmann-Feynman : 0.106786E+00 -0.893632E-01 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592973E-03 0.353533E-03 -0.195874E-02 + Hartree pot. SCF incomplete : -0.211676E-05 0.309272E-05 0.753083E-06 + Pulay + GGA : -0.103145E+00 0.851994E-01 -0.144402E+02 + Van der Waals : 0.182464E-04 -0.177935E-04 0.884806E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.306370E-02 -0.382492E-02 0.210660E-01 + atom # 59 + Hellmann-Feynman : -0.573342E-01 -0.498757E-01 -0.845432E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249382E-04 0.306799E-05 -0.576083E-04 + Hartree pot. SCF incomplete : 0.192989E-06 0.804404E-06 -0.702550E-05 + Pulay + GGA : 0.572387E-01 0.499100E-01 0.843855E-01 + Van der Waals : 0.261555E-04 0.324790E-04 0.152809E-03 + ---------------------------------------------------------------- + Total forces( 59) : -0.442091E-04 0.706289E-04 -0.695208E-04 + atom # 60 + Hellmann-Feynman : 0.284075E-01 -0.487216E-01 -0.209114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213217E-05 -0.309252E-04 -0.150137E-02 + Hartree pot. SCF incomplete : 0.109386E-05 0.378267E-06 -0.264863E-05 + Pulay + GGA : -0.281129E-01 0.468306E-01 0.179010E+00 + Van der Waals : 0.709098E-05 -0.267296E-05 -0.333114E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.300703E-03 -0.192423E-02 -0.349389E-01 + atom # 61 + Hellmann-Feynman : 0.583778E-01 -0.405635E-01 -0.679840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244592E-05 0.225845E-05 -0.772420E-04 + Hartree pot. SCF incomplete : 0.744326E-07 0.891391E-06 0.237105E-05 + Pulay + GGA : -0.563756E-01 0.406842E-01 0.644372E+00 + Van der Waals : -0.729095E-06 -0.318513E-05 -0.422058E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.199913E-02 0.120708E-03 -0.359642E-01 + atom # 62 + Hellmann-Feynman : -0.908475E-01 -0.190379E-01 0.496841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242285E-05 0.408696E-05 0.109279E-03 + Hartree pot. SCF incomplete : -0.913625E-06 -0.134248E-05 -0.431501E-05 + Pulay + GGA : 0.905064E-01 0.191965E-01 -0.496245E+00 + Van der Waals : 0.645711E-04 0.307465E-04 -0.409493E-03 + ---------------------------------------------------------------- + Total forces( 62) : -0.274959E-03 0.192055E-03 0.291338E-03 + atom # 63 + Hellmann-Feynman : -0.267165E-03 0.148887E-01 0.446476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157015E-04 0.606600E-05 0.172431E-03 + Hartree pot. SCF incomplete : 0.877721E-09 0.130940E-05 0.269971E-05 + Pulay + GGA : 0.151794E-03 -0.147002E-01 -0.446571E+00 + Van der Waals : 0.515451E-04 0.471678E-04 -0.145548E-03 + ---------------------------------------------------------------- + Total forces( 63) : -0.795272E-04 0.243031E-03 -0.653947E-04 + atom # 64 + Hellmann-Feynman : 0.510044E-02 -0.618657E-01 -0.453509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496068E-05 -0.792979E-06 -0.116175E-03 + Hartree pot. SCF incomplete : -0.686573E-06 0.571404E-06 0.352379E-05 + Pulay + GGA : -0.530463E-02 0.620006E-01 0.453340E+00 + Van der Waals : 0.907174E-06 0.629351E-04 0.376295E-03 + ---------------------------------------------------------------- + Total forces( 64) : -0.208936E-03 0.197611E-03 0.947389E-04 + atom # 65 + Hellmann-Feynman : 0.696079E-01 0.699371E-01 0.793130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121821E-04 0.995836E-05 0.336734E-03 + Hartree pot. SCF incomplete : 0.282205E-05 0.152999E-04 -0.163967E-04 + Pulay + GGA : -0.683239E-01 -0.710644E-01 -0.795733E+00 + Van der Waals : -0.914650E-04 0.492188E-04 0.474092E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.118320E-02 -0.105278E-02 -0.180869E-02 + atom # 66 + Hellmann-Feynman : 0.440949E-01 -0.370402E-01 -0.486430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598837E-05 0.355317E-05 -0.226744E-03 + Hartree pot. SCF incomplete : 0.191375E-05 -0.347034E-06 0.117460E-04 + Pulay + GGA : -0.442661E-01 0.368626E-01 0.485970E+00 + Van der Waals : 0.995344E-05 0.118351E-03 0.227080E-03 + ---------------------------------------------------------------- + Total forces( 66) : -0.165374E-03 -0.560001E-04 -0.447766E-03 + atom # 67 + Hellmann-Feynman : -0.814773E-02 -0.113361E+00 0.138796E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627699E-05 -0.262929E-04 -0.141535E-03 + Hartree pot. SCF incomplete : -0.127720E-05 -0.244580E-05 0.195951E-05 + Pulay + GGA : 0.834946E-02 0.112911E+00 -0.139836E+00 + Van der Waals : 0.483030E-06 0.142851E-03 0.204793E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.194656E-03 -0.335933E-03 -0.974320E-03 + atom # 68 + Hellmann-Feynman : -0.232494E+00 0.375846E+00 -0.145662E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426390E-03 0.215882E-02 0.460911E-02 + Hartree pot. SCF incomplete : 0.854216E-05 -0.647479E-05 -0.815523E-05 + Pulay + GGA : 0.237699E+00 -0.383652E+00 0.146417E+02 + Van der Waals : -0.456032E-02 0.567573E-02 -0.830098E-01 + ---------------------------------------------------------------- + Total forces( 68) : 0.108006E-02 0.214033E-04 -0.290935E-02 + atom # 69 + Hellmann-Feynman : -0.106683E+00 0.175523E+00 0.275027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107066E-04 -0.194002E-04 0.185773E-02 + Hartree pot. SCF incomplete : 0.149901E-04 -0.339033E-04 -0.184331E-05 + Pulay + GGA : 0.106382E+00 -0.175508E+00 -0.278570E+00 + Van der Waals : 0.188623E-03 -0.233460E-03 0.254888E-02 + ---------------------------------------------------------------- + Total forces( 69) : -0.108263E-03 -0.272344E-03 0.861400E-03 + atom # 70 + Hellmann-Feynman : -0.653468E-01 0.684994E-01 -0.211215E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129764E-02 0.398933E-03 -0.697686E-02 + Hartree pot. SCF incomplete : 0.664221E-06 0.311550E-04 0.227663E-04 + Pulay + GGA : 0.650839E-01 -0.694958E-01 0.217590E+01 + Van der Waals : 0.161736E-03 0.154105E-04 -0.579443E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.119714E-02 -0.550950E-03 -0.114279E-02 + atom # 71 + Hellmann-Feynman : 0.108814E+00 -0.626509E-01 0.196810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106144E-03 0.423102E-04 0.458412E-02 + Hartree pot. SCF incomplete : -0.135379E-05 0.401134E-06 -0.776757E-05 + Pulay + GGA : -0.106404E+00 0.612590E-01 -0.197885E+01 + Van der Waals : 0.150806E-04 -0.993251E-05 0.584578E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.231825E-02 -0.135915E-02 0.522821E-01 + atom # 72 + Hellmann-Feynman : 0.105675E+00 -0.609439E-01 0.144052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594202E-03 0.302137E-03 -0.966332E-03 + Hartree pot. SCF incomplete : 0.734357E-06 -0.776361E-06 0.368661E-05 + Pulay + GGA : -0.100320E+00 0.578455E-01 -0.144657E+02 + Van der Waals : 0.214393E-04 -0.124513E-04 0.885436E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.478293E-02 -0.280943E-02 0.271068E-01 + atom # 73 + Hellmann-Feynman : 0.139069E+00 -0.803539E-01 -0.263231E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.305357E-04 -0.167802E-04 -0.981289E-04 + Hartree pot. SCF incomplete : -0.157731E-06 0.461029E-06 -0.746417E-05 + Pulay + GGA : -0.139011E+00 0.803184E-01 0.262390E-01 + Van der Waals : -0.111578E-03 0.655377E-04 0.206218E-03 + ---------------------------------------------------------------- + Total forces( 73) : -0.225438E-04 0.137316E-04 0.165462E-04 + atom # 74 + Hellmann-Feynman : 0.128019E-01 -0.790165E-01 -0.186464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150138E-04 -0.138022E-04 -0.151775E-02 + Hartree pot. SCF incomplete : -0.120935E-05 0.158299E-06 -0.196994E-05 + Pulay + GGA : -0.116052E-01 0.757084E-01 0.154875E+00 + Van der Waals : 0.415342E-05 -0.251697E-05 -0.331677E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.121459E-02 -0.332427E-02 -0.364256E-01 + atom # 75 + Hellmann-Feynman : 0.415218E-02 -0.246469E-02 -0.655511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159248E-04 -0.830784E-05 -0.898067E-04 + Hartree pot. SCF incomplete : 0.611762E-06 -0.369196E-06 0.169566E-05 + Pulay + GGA : -0.313433E-02 0.185518E-02 0.618607E+00 + Van der Waals : 0.337225E-04 -0.197467E-04 -0.447347E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.106811E-02 -0.637935E-03 -0.374391E-01 + atom # 76 + Hellmann-Feynman : 0.296494E-02 -0.168446E-02 0.538596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879883E-05 -0.468009E-05 0.112220E-03 + Hartree pot. SCF incomplete : -0.126808E-05 -0.280454E-06 -0.187538E-05 + Pulay + GGA : -0.308314E-02 0.175604E-02 -0.537305E+00 + Van der Waals : -0.215425E-04 0.215483E-04 -0.360279E-03 + ---------------------------------------------------------------- + Total forces( 76) : -0.132214E-03 0.881686E-04 0.104146E-02 + atom # 77 + Hellmann-Feynman : -0.620889E-03 -0.349141E-01 0.493077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.857818E-05 0.487663E-06 0.204543E-03 + Hartree pot. SCF incomplete : -0.878801E-06 -0.180851E-07 0.203634E-05 + Pulay + GGA : 0.563154E-03 0.349820E-01 -0.492831E+00 + Van der Waals : -0.150881E-04 0.536475E-04 -0.191464E-03 + ---------------------------------------------------------------- + Total forces( 77) : -0.822805E-04 0.121949E-03 0.260818E-03 + atom # 78 + Hellmann-Feynman : -0.406776E-01 0.235408E-01 -0.503499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.850292E-05 0.519355E-05 -0.134053E-03 + Hartree pot. SCF incomplete : 0.583327E-06 0.209376E-07 0.107079E-05 + Pulay + GGA : 0.404707E-01 -0.234200E-01 0.503514E+00 + Van der Waals : -0.120154E-04 0.110584E-04 0.466913E-03 + ---------------------------------------------------------------- + Total forces( 78) : -0.226888E-03 0.137031E-03 0.348447E-03 + atom # 79 + Hellmann-Feynman : 0.178042E+00 -0.102842E+00 0.673932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758148E-07 0.242053E-05 0.355087E-03 + Hartree pot. SCF incomplete : 0.121697E-05 -0.383247E-05 -0.983747E-05 + Pulay + GGA : -0.176938E+00 0.102198E+00 -0.676849E+00 + Van der Waals : -0.142253E-03 0.104680E-03 0.243615E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.963192E-03 -0.540458E-03 -0.232796E-02 + atom # 80 + Hellmann-Feynman : -0.187998E-01 0.586616E-01 -0.506949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.793201E-05 0.217832E-04 -0.243554E-03 + Hartree pot. SCF incomplete : -0.122826E-05 0.351062E-05 0.224724E-05 + Pulay + GGA : 0.186740E-01 -0.587120E-01 0.507461E+00 + Van der Waals : 0.238022E-05 -0.157890E-04 0.301513E-03 + ---------------------------------------------------------------- + Total forces( 80) : -0.116628E-03 -0.409014E-04 0.572207E-03 + atom # 81 + Hellmann-Feynman : -0.573219E-01 0.331723E-01 0.792223E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135846E-04 0.778699E-05 -0.175175E-03 + Hartree pot. SCF incomplete : 0.214081E-05 -0.508251E-05 0.134850E-05 + Pulay + GGA : 0.576231E-01 -0.333408E-01 -0.796673E-01 + Van der Waals : 0.458574E-04 -0.133495E-04 0.240120E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.335563E-03 -0.179141E-03 -0.378768E-03 + atom # 82 + Hellmann-Feynman : -0.462845E+01 0.267266E+01 -0.532944E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102302E-01 -0.587085E-02 0.171403E-01 + Hartree pot. SCF incomplete : -0.887629E-05 0.939364E-05 0.666966E-05 + Pulay + GGA : 0.462777E+01 -0.267229E+01 0.537152E+01 + Van der Waals : -0.244640E-03 0.151243E-03 -0.862557E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.929823E-02 -0.534311E-02 -0.270283E-01 + atom # 83 + Hellmann-Feynman : 0.205088E+00 -0.192620E+00 0.233321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214543E-03 -0.550775E-05 0.203157E-02 + Hartree pot. SCF incomplete : -0.224385E-05 -0.685949E-05 -0.218555E-05 + Pulay + GGA : -0.203343E+00 0.190695E+00 -0.242458E+00 + Van der Waals : -0.221311E-03 0.333024E-03 0.276966E-02 + ---------------------------------------------------------------- + Total forces( 83) : 0.173546E-02 -0.160514E-02 -0.433730E-02 + atom # 84 + Hellmann-Feynman : -0.781541E+00 0.451031E+00 -0.120893E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331969E-04 0.422948E-04 -0.480160E-02 + Hartree pot. SCF incomplete : 0.745115E-05 -0.162574E-04 -0.447222E-05 + Pulay + GGA : 0.785303E+00 -0.453186E+00 0.126031E+01 + Van der Waals : -0.111379E-02 0.645795E-03 -0.541216E-01 + ---------------------------------------------------------------- + Total forces( 84) : 0.262167E-02 -0.148332E-02 -0.754633E-02 + atom # 85 + Hellmann-Feynman : 0.146088E+00 0.844456E-01 0.195469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.319351E-03 -0.203122E-03 0.485939E-02 + Hartree pot. SCF incomplete : 0.153207E-05 0.878513E-06 -0.600781E-05 + Pulay + GGA : -0.139763E+00 -0.807950E-01 -0.196593E+01 + Van der Waals : 0.282977E-04 -0.296924E-04 0.584943E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.603618E-02 0.341864E-02 0.521121E-01 + atom # 86 + Hellmann-Feynman : 0.152152E+00 -0.229665E-01 0.144520E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705663E-03 -0.196937E-03 -0.119023E-02 + Hartree pot. SCF incomplete : -0.158492E-05 0.132452E-05 0.501440E-05 + Pulay + GGA : -0.145218E+00 0.224505E-01 -0.145136E+02 + Van der Waals : 0.293252E-04 0.305592E-04 0.885223E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.625684E-02 -0.681101E-03 0.257707E-01 + atom # 87 + Hellmann-Feynman : -0.658374E-02 -0.377154E-02 -0.622369E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263531E-04 0.157533E-04 -0.654707E-04 + Hartree pot. SCF incomplete : -0.760846E-06 -0.650503E-06 -0.577698E-05 + Pulay + GGA : 0.648820E-02 0.371852E-02 0.620650E-01 + Van der Waals : -0.454392E-04 -0.258894E-04 0.156533E-03 + ---------------------------------------------------------------- + Total forces( 87) : -0.115387E-03 -0.638041E-04 -0.866363E-04 + atom # 88 + Hellmann-Feynman : 0.746935E-01 0.283443E-01 -0.186576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195567E-04 -0.596956E-05 -0.151791E-02 + Hartree pot. SCF incomplete : -0.480540E-06 0.133689E-05 -0.135118E-05 + Pulay + GGA : -0.712726E-01 -0.277888E-01 0.154981E+00 + Van der Waals : 0.349598E-05 -0.319298E-05 -0.331599E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.344349E-02 0.547622E-03 -0.364294E-01 + atom # 89 + Hellmann-Feynman : 0.535886E-01 -0.143399E-01 -0.655655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241782E-04 0.124163E-04 -0.928390E-04 + Hartree pot. SCF incomplete : -0.972722E-07 0.738139E-06 0.199274E-05 + Pulay + GGA : -0.516779E-01 0.136903E-01 0.621651E+00 + Van der Waals : -0.194778E-05 -0.854648E-05 -0.428697E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.193285E-02 -0.645044E-03 -0.345228E-01 + atom # 90 + Hellmann-Feynman : -0.819678E-01 -0.473597E-01 0.516245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897639E-05 0.528441E-05 0.120778E-03 + Hartree pot. SCF incomplete : 0.304076E-06 0.767657E-06 -0.310198E-05 + Pulay + GGA : 0.818583E-01 0.473001E-01 -0.515513E+00 + Van der Waals : 0.345423E-04 0.251374E-04 -0.438788E-03 + ---------------------------------------------------------------- + Total forces( 90) : -0.657412E-04 -0.284081E-04 0.410543E-03 + atom # 91 + Hellmann-Feynman : 0.298846E-01 0.179906E-01 0.493107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389901E-05 0.802916E-05 0.204387E-03 + Hartree pot. SCF incomplete : -0.196838E-06 0.124721E-05 0.170594E-05 + Pulay + GGA : -0.299710E-01 -0.179727E-01 -0.492865E+00 + Van der Waals : -0.554065E-04 -0.947012E-05 -0.187907E-03 + ---------------------------------------------------------------- + Total forces( 91) : -0.145965E-03 0.176963E-04 0.260182E-03 + atom # 92 + Hellmann-Feynman : -0.169895E-01 -0.682620E-01 -0.485471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.781594E-05 0.125566E-04 -0.118369E-03 + Hartree pot. SCF incomplete : -0.171571E-06 -0.487263E-06 0.149938E-05 + Pulay + GGA : 0.167836E-01 0.682093E-01 0.485158E+00 + Van der Waals : -0.199354E-04 0.330697E-04 0.405908E-03 + ---------------------------------------------------------------- + Total forces( 92) : -0.233817E-03 -0.754486E-05 -0.242172E-04 + atom # 93 + Hellmann-Feynman : 0.428009E-01 0.245559E-01 0.812280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120820E-05 -0.830536E-06 0.261545E-03 + Hartree pot. SCF incomplete : 0.584291E-05 0.126996E-04 -0.392150E-05 + Pulay + GGA : -0.417352E-01 -0.239463E-01 -0.814196E+00 + Van der Waals : -0.173782E-03 -0.925452E-04 0.401963E-03 + ---------------------------------------------------------------- + Total forces( 93) : 0.896542E-03 0.528886E-03 -0.125717E-02 + atom # 94 + Hellmann-Feynman : -0.602588E-01 -0.130636E-01 -0.506927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144232E-04 -0.179977E-04 -0.244079E-03 + Hartree pot. SCF incomplete : -0.116578E-05 0.293088E-06 0.593838E-05 + Pulay + GGA : 0.602320E-01 0.131970E-01 0.507433E+00 + Van der Waals : 0.251912E-04 0.230202E-04 0.303796E-03 + ---------------------------------------------------------------- + Total forces( 94) : -0.171687E-04 0.138768E-03 0.571809E-03 + atom # 95 + Hellmann-Feynman : -0.104518E-01 -0.335300E-01 0.169445E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157187E-04 0.362029E-05 -0.181074E-03 + Hartree pot. SCF incomplete : 0.482235E-06 0.379805E-05 -0.259532E-05 + Pulay + GGA : 0.109654E-01 0.337624E-01 -0.169734E+00 + Van der Waals : -0.379734E-04 -0.352052E-04 0.197267E-03 + ---------------------------------------------------------------- + Total forces( 95) : 0.491859E-03 0.204569E-03 -0.275298E-03 + atom # 96 + Hellmann-Feynman : -0.101389E+01 -0.584529E+00 -0.136742E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.543973E-02 -0.309565E-02 0.580885E-02 + Hartree pot. SCF incomplete : 0.715374E-06 0.341155E-05 -0.214214E-05 + Pulay + GGA : 0.102682E+01 0.591898E+00 0.137480E+02 + Van der Waals : -0.982202E-02 -0.560366E-02 -0.793178E-01 + ---------------------------------------------------------------- + Total forces( 96) : -0.233018E-02 -0.132725E-02 0.353786E-03 + atom # 97 + Hellmann-Feynman : 0.269225E+00 -0.813146E-01 0.233397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114822E-03 -0.181945E-03 0.202759E-02 + Hartree pot. SCF incomplete : 0.307996E-05 -0.324498E-06 -0.398610E-05 + Pulay + GGA : -0.266662E+00 0.807767E-01 -0.242507E+00 + Van der Waals : -0.403878E-03 0.580487E-04 0.275844E-02 + ---------------------------------------------------------------- + Total forces( 97) : 0.227765E-02 -0.662127E-03 -0.432789E-02 + atom # 98 + Hellmann-Feynman : -0.251236E+00 -0.339406E-01 -0.197930E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559168E-03 -0.198694E-02 -0.844451E-02 + Hartree pot. SCF incomplete : 0.831767E-06 0.141286E-04 -0.172662E-05 + Pulay + GGA : 0.250956E+00 0.358992E-01 0.204616E+01 + Van der Waals : -0.336504E-03 -0.353218E-03 -0.571562E-01 + ---------------------------------------------------------------- + Total forces( 98) : -0.117471E-02 -0.367486E-03 0.125641E-02 + atom # 99 + Hellmann-Feynman : 0.103779E+00 0.111468E+00 0.197959E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189816E-03 -0.234268E-03 0.488162E-02 + Hartree pot. SCF incomplete : 0.471724E-06 0.343582E-05 -0.341329E-05 + Pulay + GGA : -0.995407E-01 -0.106478E+00 -0.198873E+01 + Van der Waals : 0.408916E-04 -0.368150E-04 0.585308E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.409022E-02 0.472287E-02 0.542703E-01 + atom # 100 + Hellmann-Feynman : 0.561767E-01 0.143340E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487849E-03 -0.573412E-03 -0.119019E-02 + Hartree pot. SCF incomplete : 0.344709E-07 -0.151547E-05 0.515183E-05 + Pulay + GGA : -0.531533E-01 -0.137075E+00 -0.145134E+02 + Van der Waals : 0.330396E-05 0.739139E-04 0.885217E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.253886E-02 0.576363E-02 0.257617E-01 + atom # 101 + Hellmann-Feynman : 0.717595E-01 -0.246291E-01 -0.845639E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141873E-04 0.211906E-04 -0.577801E-04 + Hartree pot. SCF incomplete : 0.255821E-06 -0.895182E-06 -0.614227E-05 + Pulay + GGA : -0.717441E-01 0.245333E-01 0.844025E-01 + Van der Waals : -0.397091E-04 0.567460E-05 0.157324E-03 + ---------------------------------------------------------------- + Total forces( 101) : -0.381800E-04 -0.699262E-04 -0.679780E-04 + atom # 102 + Hellmann-Feynman : 0.619160E-01 0.504798E-01 -0.186550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455952E-05 0.199474E-04 -0.151795E-02 + Hartree pot. SCF incomplete : 0.108088E-05 -0.826985E-06 -0.173686E-05 + Pulay + GGA : -0.596878E-01 -0.478577E-01 0.154959E+00 + Van der Waals : -0.456764E-06 0.411501E-05 -0.331621E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.223330E-02 0.264536E-02 -0.364277E-01 + atom # 103 + Hellmann-Feynman : 0.144181E-01 0.535469E-01 -0.655671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221536E-04 0.159521E-04 -0.929636E-04 + Hartree pot. SCF incomplete : 0.333395E-06 -0.100720E-05 0.209816E-05 + Pulay + GGA : -0.140034E-01 -0.516043E-01 0.621665E+00 + Van der Waals : -0.800301E-05 0.249076E-05 -0.429376E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.429152E-03 0.196009E-02 -0.345264E-01 + atom # 104 + Hellmann-Feynman : 0.618740E-01 -0.690407E-01 0.496824E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429352E-05 0.858277E-07 0.108862E-03 + Hartree pot. SCF incomplete : -0.171726E-07 0.178145E-05 -0.381789E-05 + Pulay + GGA : -0.618361E-01 0.686809E-01 -0.496237E+00 + Van der Waals : -0.549928E-04 0.388095E-04 -0.401555E-03 + ---------------------------------------------------------------- + Total forces( 104) : -0.214842E-04 -0.319193E-03 0.290749E-03 + atom # 105 + Hellmann-Feynman : 0.305710E-01 0.168927E-01 0.493110E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461375E-05 -0.723072E-05 0.204295E-03 + Hartree pot. SCF incomplete : 0.110309E-05 -0.110387E-05 0.156470E-05 + Pulay + GGA : -0.306009E-01 -0.169674E-01 -0.492870E+00 + Van der Waals : -0.427041E-04 -0.397957E-04 -0.185862E-03 + ---------------------------------------------------------------- + Total forces( 105) : -0.668410E-04 -0.122877E-03 0.259840E-03 + atom # 106 + Hellmann-Feynman : -0.676512E-01 0.193671E-01 -0.485340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689963E-05 -0.137162E-04 -0.118387E-03 + Hartree pot. SCF incomplete : -0.471537E-07 -0.217211E-06 0.271132E-05 + Pulay + GGA : 0.674995E-01 -0.195082E-01 0.485024E+00 + Van der Waals : 0.136863E-04 -0.343254E-04 0.407862E-03 + ---------------------------------------------------------------- + Total forces( 106) : -0.131238E-03 -0.189330E-03 -0.233062E-04 + atom # 107 + Hellmann-Feynman : -0.954299E-01 0.252608E-01 0.793086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167430E-05 -0.115311E-04 0.339330E-03 + Hartree pot. SCF incomplete : -0.145408E-04 -0.455398E-05 -0.127504E-04 + Pulay + GGA : 0.957761E-01 -0.235463E-01 -0.795704E+00 + Van der Waals : 0.100316E-04 -0.122384E-03 0.481316E-03 + ---------------------------------------------------------------- + Total forces( 107) : 0.339988E-03 0.157600E-02 -0.181007E-02 + atom # 108 + Hellmann-Feynman : -0.413853E-01 -0.456082E-01 -0.506900E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224515E-04 -0.401978E-05 -0.244140E-03 + Hartree pot. SCF incomplete : -0.631041E-06 -0.362534E-05 0.219304E-05 + Pulay + GGA : 0.414819E-01 0.455348E-01 0.507417E+00 + Van der Waals : 0.246627E-04 0.177881E-04 0.299737E-03 + ---------------------------------------------------------------- + Total forces( 108) : 0.982026E-04 -0.632725E-04 0.574382E-03 + atom # 109 + Hellmann-Feynman : -0.343206E-01 0.767017E-02 0.169455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123561E-04 0.108323E-04 -0.180491E-03 + Hartree pot. SCF incomplete : 0.710391E-05 0.687874E-05 0.673951E-05 + Pulay + GGA : 0.347626E-01 -0.733287E-02 -0.169755E+00 + Van der Waals : -0.500075E-04 -0.135630E-04 0.198370E-03 + ---------------------------------------------------------------- + Total forces( 109) : 0.411442E-03 0.341449E-03 -0.274782E-03 + atom # 110 + Hellmann-Feynman : -0.209613E+00 -0.389618E+00 -0.145670E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202319E-02 -0.690905E-03 0.463068E-02 + Hartree pot. SCF incomplete : 0.714233E-05 0.786036E-05 -0.117461E-04 + Pulay + GGA : 0.213708E+00 0.398252E+00 0.146423E+02 + Van der Waals : -0.265137E-02 -0.698510E-02 -0.828665E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.571744E-03 0.966110E-03 -0.289595E-02 + atom # 111 + Hellmann-Feynman : 0.644165E-01 0.273478E+00 0.233338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100091E-03 0.192168E-03 0.203675E-02 + Hartree pot. SCF incomplete : -0.127773E-05 0.610795E-05 -0.299591E-05 + Pulay + GGA : -0.635931E-01 -0.270976E+00 -0.242446E+00 + Van der Waals : -0.171378E-03 -0.376428E-03 0.274826E-02 + ---------------------------------------------------------------- + Total forces( 111) : 0.550641E-03 0.232400E-02 -0.432647E-02 + atom # 112 + Hellmann-Feynman : -0.154764E+00 -0.200838E+00 -0.197973E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201302E-02 0.522962E-03 -0.844868E-02 + Hartree pot. SCF incomplete : 0.306453E-05 -0.126647E-04 0.783375E-05 + Pulay + GGA : 0.156348E+00 0.199599E+00 0.204657E+01 + Van der Waals : -0.506225E-03 -0.570232E-04 -0.571527E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.931440E-03 -0.785222E-03 0.124691E-02 + atom # 113 + Hellmann-Feynman : -0.693763E-05 0.189566E+00 0.187470E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241855E-07 -0.296895E-03 0.538394E-02 + Hartree pot. SCF incomplete : -0.633661E-08 -0.592146E-06 -0.198342E-05 + Pulay + GGA : 0.621047E-05 -0.183096E+00 -0.188460E+01 + Van der Waals : 0.387503E-04 -0.449080E-04 0.585961E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.379926E-04 0.612780E-02 0.540796E-01 + atom # 114 + Hellmann-Feynman : 0.243174E-01 0.137285E+00 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.453440E-04 -0.751684E-03 -0.195898E-02 + Hartree pot. SCF incomplete : -0.159013E-05 -0.320808E-05 0.734014E-06 + Pulay + GGA : -0.225321E-01 -0.132052E+00 -0.144401E+02 + Van der Waals : -0.335707E-04 0.904356E-04 0.884786E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.170475E-02 0.456869E-02 0.210661E-01 + atom # 115 + Hellmann-Feynman : 0.123700E-05 0.213628E-01 -0.133461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552672E-08 -0.141771E-04 -0.460169E-04 + Hartree pot. SCF incomplete : 0.209756E-07 -0.793505E-06 -0.571322E-05 + Pulay + GGA : -0.706832E-06 -0.213329E-01 0.133271E+00 + Van der Waals : 0.336365E-07 -0.399996E-04 0.219195E-03 + ---------------------------------------------------------------- + Total forces( 115) : 0.590307E-06 -0.249854E-04 -0.225610E-04 + atom # 116 + Hellmann-Feynman : -0.299296E-04 0.140331E+00 -0.211523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369098E-08 0.120758E-05 -0.152007E-02 + Hartree pot. SCF incomplete : -0.863470E-08 0.451863E-06 -0.238282E-05 + Pulay + GGA : 0.284655E-04 -0.136076E+00 0.179974E+00 + Van der Waals : -0.215170E-06 0.101853E-04 -0.331961E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.168421E-05 0.426688E-02 -0.363913E-01 + atom # 117 + Hellmann-Feynman : 0.599809E-02 0.708894E-01 -0.679723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192124E-06 -0.183290E-05 -0.774410E-04 + Hartree pot. SCF incomplete : -0.119465E-06 -0.335821E-06 0.159311E-05 + Pulay + GGA : -0.712393E-02 -0.692528E-01 0.644264E+00 + Van der Waals : 0.342677E-05 0.211382E-05 -0.422494E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.112234E-02 0.163653E-02 -0.359576E-01 + atom # 118 + Hellmann-Feynman : -0.111541E-04 0.755598E-01 0.566832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161419E-07 -0.104389E-04 0.956854E-04 + Hartree pot. SCF incomplete : -0.327770E-07 -0.471073E-06 -0.433681E-05 + Pulay + GGA : 0.117565E-04 -0.758605E-01 -0.566185E+00 + Van der Waals : -0.855086E-07 -0.595694E-05 -0.473056E-03 + ---------------------------------------------------------------- + Total forces( 118) : 0.468007E-06 -0.317596E-03 0.265341E-03 + atom # 119 + Hellmann-Feynman : -0.582901E-05 -0.419908E-02 0.449605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134478E-07 -0.388517E-05 0.202249E-03 + Hartree pot. SCF incomplete : 0.297738E-07 0.635158E-08 0.326032E-05 + Pulay + GGA : 0.580590E-05 0.408759E-02 -0.449399E+00 + Van der Waals : -0.167337E-06 -0.388323E-04 -0.253264E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.174129E-06 -0.154206E-03 0.157888E-03 + atom # 120 + Hellmann-Feynman : 0.510492E-01 0.353301E-01 -0.453477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328138E-05 -0.435795E-05 -0.116324E-03 + Hartree pot. SCF incomplete : 0.934035E-06 -0.103297E-05 0.387672E-05 + Pulay + GGA : -0.510619E-01 -0.355551E-01 0.453303E+00 + Van der Waals : -0.546379E-04 -0.355271E-04 0.379456E-03 + ---------------------------------------------------------------- + Total forces( 120) : -0.630905E-04 -0.265982E-03 0.937412E-04 + atom # 121 + Hellmann-Feynman : 0.136331E-04 -0.108474E+00 0.704516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103294E-07 -0.412577E-04 0.303824E-03 + Hartree pot. SCF incomplete : 0.587648E-07 -0.739063E-05 -0.212450E-04 + Pulay + GGA : -0.126813E-04 0.109736E+00 -0.707018E+00 + Van der Waals : -0.178129E-06 0.160834E-03 0.283588E-03 + ---------------------------------------------------------------- + Total forces( 121) : 0.842751E-06 0.137430E-02 -0.193557E-02 + atom # 122 + Hellmann-Feynman : -0.108635E-04 0.202998E-01 -0.495539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198034E-07 -0.107222E-04 -0.247775E-03 + Hartree pot. SCF incomplete : 0.758083E-07 -0.206648E-05 0.896503E-06 + Pulay + GGA : 0.961123E-05 -0.205542E-01 0.495354E+00 + Van der Waals : 0.118083E-06 -0.299162E-04 0.258536E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.103862E-05 -0.297168E-03 -0.172682E-03 + atom # 123 + Hellmann-Feynman : 0.102296E+00 0.495347E-01 0.138715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254438E-04 0.800889E-05 -0.140499E-03 + Hartree pot. SCF incomplete : 0.309920E-07 0.250043E-05 0.624795E-05 + Pulay + GGA : -0.101999E+00 -0.491069E-01 -0.139756E+00 + Van der Waals : -0.116721E-03 -0.806775E-04 0.200643E-03 + ---------------------------------------------------------------- + Total forces( 123) : 0.205524E-03 0.357627E-03 -0.974851E-03 + atom # 124 + Hellmann-Feynman : -0.349111E-04 -0.343564E-01 -0.141375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566649E-06 0.323651E-04 0.666980E-02 + Hartree pot. SCF incomplete : -0.142961E-06 0.139138E-05 -0.248358E-04 + Pulay + GGA : 0.137007E-04 0.348791E-01 0.142183E+02 + Van der Waals : 0.210897E-04 0.253757E-03 -0.883012E-01 + ---------------------------------------------------------------- + Total forces( 124) : -0.830357E-06 0.810195E-03 -0.891572E-03 + atom # 125 + Hellmann-Feynman : 0.247004E-04 -0.102676E+00 0.349018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127549E-06 -0.927578E-04 0.204302E-02 + Hartree pot. SCF incomplete : 0.973436E-07 -0.138832E-04 -0.194961E-05 + Pulay + GGA : -0.232670E-04 0.105508E+00 -0.356410E+00 + Van der Waals : -0.154109E-05 0.275201E-03 0.236429E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.137893E-06 0.300078E-02 -0.298741E-02 + atom # 126 + Hellmann-Feynman : -0.266922E-01 -0.910312E-01 -0.211223E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977485E-03 0.952617E-03 -0.696462E-02 + Hartree pot. SCF incomplete : -0.383872E-04 -0.966697E-05 0.187317E-04 + Pulay + GGA : 0.277280E-01 0.912163E-01 0.217598E+01 + Van der Waals : -0.129723E-03 0.206391E-03 -0.579596E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.109778E-03 0.133438E-02 -0.115432E-02 + atom # 127 + Hellmann-Feynman : 0.218631E-01 0.127974E-01 0.193085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670639E-05 -0.150497E-04 0.552617E-02 + Hartree pot. SCF incomplete : 0.216237E-05 0.145786E-05 -0.305617E-05 + Pulay + GGA : -0.209982E-01 -0.123004E-01 -0.193754E+01 + Van der Waals : 0.193587E-04 -0.332614E-04 0.586404E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.893129E-03 0.450082E-03 0.574780E-01 + atom # 128 + Hellmann-Feynman : 0.170579E-04 0.236182E+00 0.141947E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106117E-07 -0.225386E-03 -0.345737E-02 + Hartree pot. SCF incomplete : -0.216266E-07 0.486459E-05 0.862303E-06 + Pulay + GGA : -0.166912E-04 -0.228752E+00 -0.142644E+02 + Van der Waals : -0.408431E-04 0.507576E-04 0.884257E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.405086E-04 0.726060E-02 0.152514E-01 + atom # 129 + Hellmann-Feynman : -0.178560E+00 -0.103114E+00 -0.133543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.276368E-04 -0.151360E-04 -0.386304E-04 + Hartree pot. SCF incomplete : 0.218934E-07 0.460829E-06 -0.755268E-05 + Pulay + GGA : 0.178496E+00 0.103077E+00 0.133601E+00 + Van der Waals : 0.132301E-03 0.779571E-04 0.165612E-03 + ---------------------------------------------------------------- + Total forces( 129) : 0.411232E-04 0.262590E-04 0.176955E-03 + atom # 130 + Hellmann-Feynman : 0.474860E-01 0.552636E-01 -0.158741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444291E-05 0.509240E-05 -0.151579E-02 + Hartree pot. SCF incomplete : 0.210394E-06 -0.110371E-05 -0.209199E-05 + Pulay + GGA : -0.452271E-01 -0.539357E-01 0.131977E+00 + Van der Waals : -0.300273E-06 -0.355621E-06 -0.334009E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.225440E-02 0.133144E-02 -0.316225E-01 + atom # 131 + Hellmann-Feynman : 0.117650E-04 -0.365891E-01 -0.735256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.951112E-08 0.428937E-05 -0.838387E-04 + Hartree pot. SCF incomplete : 0.752564E-08 0.343077E-05 0.297539E-05 + Pulay + GGA : -0.101542E-04 0.368070E-01 0.701533E+00 + Van der Waals : -0.942070E-07 0.110485E-05 -0.411506E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.151463E-05 0.226747E-03 -0.342155E-01 + atom # 132 + Hellmann-Feynman : -0.781939E-01 -0.450894E-01 0.518210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118311E-04 -0.645662E-05 0.110235E-03 + Hartree pot. SCF incomplete : 0.936929E-06 -0.636311E-06 -0.400818E-05 + Pulay + GGA : 0.780550E-01 0.450233E-01 -0.517951E+00 + Van der Waals : 0.771107E-04 0.428331E-04 -0.358543E-03 + ---------------------------------------------------------------- + Total forces( 132) : -0.726313E-04 -0.303377E-04 0.747009E-05 + atom # 133 + Hellmann-Feynman : 0.811323E-02 0.225648E-02 0.458382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.554131E-05 0.449152E-05 0.207504E-03 + Hartree pot. SCF incomplete : -0.661263E-06 -0.806806E-06 0.206527E-05 + Pulay + GGA : -0.808504E-02 -0.231918E-02 -0.458136E+00 + Van der Waals : -0.182028E-04 -0.176510E-04 -0.228509E-03 + ---------------------------------------------------------------- + Total forces( 133) : 0.148599E-04 -0.766650E-04 0.226893E-03 + atom # 134 + Hellmann-Feynman : 0.468923E-05 -0.123122E+00 -0.432484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.747651E-08 0.488253E-05 -0.107563E-03 + Hartree pot. SCF incomplete : 0.101654E-07 -0.635760E-07 0.573868E-05 + Pulay + GGA : -0.547896E-05 0.122802E+00 0.432501E+00 + Van der Waals : 0.300015E-06 0.133453E-03 0.369967E-03 + ---------------------------------------------------------------- + Total forces( 134) : -0.487029E-06 -0.181931E-03 0.284985E-03 + atom # 135 + Hellmann-Feynman : -0.165031E-01 -0.951105E-02 0.663075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224098E-04 -0.118668E-04 0.315761E-03 + Hartree pot. SCF incomplete : 0.339801E-04 0.962153E-05 -0.233342E-04 + Pulay + GGA : 0.165740E-01 0.957945E-02 -0.664609E+00 + Van der Waals : -0.258213E-04 -0.161347E-04 0.249806E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.566356E-04 0.500263E-04 -0.992520E-03 + atom # 136 + Hellmann-Feynman : -0.731815E-01 0.572179E-01 -0.532095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110646E-06 0.109751E-04 -0.260309E-03 + Hartree pot. SCF incomplete : -0.606193E-05 -0.103414E-06 0.770194E-05 + Pulay + GGA : 0.729200E-01 -0.570627E-01 0.531788E+00 + Van der Waals : 0.815209E-04 -0.949918E-04 0.255788E-03 + ---------------------------------------------------------------- + Total forces( 136) : -0.186138E-03 0.710699E-04 -0.303368E-03 + atom # 137 + Hellmann-Feynman : 0.214902E-04 -0.179792E+00 0.175977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138362E-07 -0.222704E-04 -0.160069E-03 + Hartree pot. SCF incomplete : -0.562760E-07 -0.203118E-05 0.172530E-04 + Pulay + GGA : -0.211889E-04 0.180051E+00 -0.176753E+00 + Van der Waals : 0.561230E-06 0.132017E-03 -0.432244E-04 + ---------------------------------------------------------------- + Total forces( 137) : 0.792441E-06 0.366291E-03 -0.961901E-03 + atom # 138 + Hellmann-Feynman : -0.108617E-01 -0.642301E-02 -0.143522E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115510E-03 0.107328E-03 0.548270E-02 + Hartree pot. SCF incomplete : -0.350941E-05 -0.516443E-05 -0.109885E-04 + Pulay + GGA : 0.104794E-01 0.621324E-02 0.144346E+02 + Van der Waals : 0.746461E-04 0.216535E-04 -0.886102E-01 + ---------------------------------------------------------------- + Total forces( 138) : -0.195665E-03 -0.859470E-04 -0.761675E-03 + atom # 139 + Hellmann-Feynman : 0.402755E-01 -0.914215E-01 0.242355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435844E-04 -0.744151E-04 0.205817E-02 + Hartree pot. SCF incomplete : -0.370597E-04 0.116051E-05 -0.164209E-05 + Pulay + GGA : -0.404892E-01 0.921201E-01 -0.248157E+00 + Van der Waals : -0.228106E-04 0.991522E-04 0.283298E-02 + ---------------------------------------------------------------- + Total forces( 139) : -0.230028E-03 0.724482E-03 -0.913098E-03 + atom # 140 + Hellmann-Feynman : 0.598348E-04 -0.561935E-01 -0.186611E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687322E-06 0.301471E-04 -0.643625E-02 + Hartree pot. SCF incomplete : 0.552945E-08 0.556222E-05 0.188733E-04 + Pulay + GGA : -0.171457E-04 0.564797E-01 0.192933E+01 + Van der Waals : -0.439156E-04 0.226044E-03 -0.579869E-01 + ---------------------------------------------------------------- + Total forces( 140) : -0.533704E-06 0.547947E-03 -0.118537E-02 + atom # 141 + Hellmann-Feynman : 0.164025E+00 -0.945186E-01 0.187475E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241093E-03 0.120228E-03 0.538391E-02 + Hartree pot. SCF incomplete : -0.327012E-06 0.136227E-07 -0.201166E-05 + Pulay + GGA : -0.158419E+00 0.912819E-01 -0.188465E+01 + Van der Waals : 0.194853E-04 -0.118390E-04 0.585961E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.538407E-02 -0.312829E-02 0.540827E-01 + atom # 142 + Hellmann-Feynman : 0.204222E+00 -0.117820E+00 0.141944E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159959E-03 0.510895E-04 -0.345789E-02 + Hartree pot. SCF incomplete : 0.392923E-05 -0.302079E-05 0.960514E-06 + Pulay + GGA : -0.197796E+00 0.114102E+00 -0.142642E+02 + Van der Waals : -0.155351E-04 0.878593E-05 0.884264E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.625469E-02 -0.366116E-02 0.152403E-01 + atom # 143 + Hellmann-Feynman : 0.185786E-01 -0.107439E-01 -0.133486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130909E-04 0.850965E-05 -0.460952E-04 + Hartree pot. SCF incomplete : -0.699494E-06 0.119637E-05 -0.687923E-05 + Pulay + GGA : -0.185538E-01 0.107283E-01 0.133296E+00 + Van der Waals : -0.346746E-04 0.205950E-04 0.218362E-03 + ---------------------------------------------------------------- + Total forces( 143) : -0.236561E-04 0.147395E-04 -0.244246E-04 + atom # 144 + Hellmann-Feynman : 0.716339E-01 0.135630E-01 -0.158753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211438E-05 -0.618070E-05 -0.151567E-02 + Hartree pot. SCF incomplete : -0.525220E-06 0.574549E-06 -0.146282E-05 + Pulay + GGA : -0.693148E-01 -0.123298E-01 0.131987E+00 + Van der Waals : -0.102576E-05 0.212595E-06 -0.334123E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.231965E-02 0.122785E-02 -0.316241E-01 + atom # 145 + Hellmann-Feynman : -0.317795E-01 0.183434E-01 -0.735288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.293052E-05 -0.755320E-06 -0.837857E-04 + Hartree pot. SCF incomplete : 0.272929E-05 -0.121337E-05 0.277421E-05 + Pulay + GGA : 0.319891E-01 -0.184888E-01 0.701566E+00 + Van der Waals : -0.611052E-07 -0.510310E-06 -0.410949E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.215240E-03 -0.147927E-03 -0.342134E-01 + atom # 146 + Hellmann-Feynman : 0.655185E-01 -0.377483E-01 0.566847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.878735E-05 0.507104E-05 0.958580E-04 + Hartree pot. SCF incomplete : 0.897140E-07 -0.163267E-06 -0.464258E-05 + Pulay + GGA : -0.658016E-01 0.379183E-01 -0.566196E+00 + Van der Waals : 0.341316E-05 0.308240E-05 -0.476757E-03 + ---------------------------------------------------------------- + Total forces( 146) : -0.288367E-03 0.177942E-03 0.265235E-03 + atom # 147 + Hellmann-Feynman : 0.601141E-02 0.602827E-02 0.458419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627794E-05 0.325953E-05 0.207465E-03 + Hartree pot. SCF incomplete : -0.217500E-06 0.151419E-06 0.269477E-05 + Pulay + GGA : -0.605888E-02 -0.596536E-02 -0.458173E+00 + Van der Waals : -0.222855E-04 -0.715897E-05 -0.228720E-03 + ---------------------------------------------------------------- + Total forces( 147) : -0.636865E-04 0.591595E-04 0.227206E-03 + atom # 148 + Hellmann-Feynman : -0.106708E+00 0.616698E-01 -0.432522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428555E-05 -0.257414E-05 -0.107423E-03 + Hartree pot. SCF incomplete : -0.730911E-06 0.761516E-06 0.412391E-05 + Pulay + GGA : 0.106422E+00 -0.615004E-01 0.432541E+00 + Van der Waals : 0.115882E-03 -0.652692E-04 0.369896E-03 + ---------------------------------------------------------------- + Total forces( 148) : -0.166676E-03 0.102320E-03 0.285680E-03 + atom # 149 + Hellmann-Feynman : -0.939454E-01 0.542219E-01 0.704604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371659E-04 0.213498E-04 0.301791E-03 + Hartree pot. SCF incomplete : -0.355400E-05 0.153943E-04 -0.138303E-04 + Pulay + GGA : 0.950213E-01 -0.548377E-01 -0.707095E+00 + Van der Waals : 0.146336E-03 -0.860795E-04 0.283513E-03 + ---------------------------------------------------------------- + Total forces( 149) : 0.118152E-02 -0.665207E-03 -0.191987E-02 + atom # 150 + Hellmann-Feynman : 0.129109E-01 -0.918402E-01 -0.532144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.974396E-05 -0.625230E-05 -0.261083E-03 + Hartree pot. SCF incomplete : -0.185416E-05 -0.268644E-05 0.118222E-04 + Pulay + GGA : -0.129326E-01 0.915590E-01 0.531838E+00 + Van der Waals : -0.283964E-04 0.113789E-03 0.254585E-03 + ---------------------------------------------------------------- + Total forces( 150) : -0.422108E-04 -0.176322E-03 -0.300952E-03 + atom # 151 + Hellmann-Feynman : -0.155737E+00 0.901387E-01 0.176020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187418E-04 0.103640E-04 -0.160426E-03 + Hartree pot. SCF incomplete : -0.485796E-05 -0.774161E-05 0.722871E-05 + Pulay + GGA : 0.155948E+00 -0.902364E-01 -0.176777E+00 + Van der Waals : 0.120140E-03 -0.646699E-04 -0.432843E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.306750E-03 -0.159786E-03 -0.954001E-03 + atom # 152 + Hellmann-Feynman : -0.295012E-01 0.169173E-01 -0.141374E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.670918E-05 0.418209E-04 0.666522E-02 + Hartree pot. SCF incomplete : -0.895670E-05 -0.768023E-05 -0.117738E-04 + Pulay + GGA : 0.299174E-01 -0.171663E-01 0.142182E+02 + Van der Waals : 0.271492E-03 -0.155172E-03 -0.883389E-01 + ---------------------------------------------------------------- + Total forces( 152) : 0.671962E-03 -0.369998E-03 -0.884538E-03 + atom # 153 + Hellmann-Feynman : -0.590311E-01 0.805045E-01 0.242450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440825E-04 0.762863E-04 0.205824E-02 + Hartree pot. SCF incomplete : -0.147768E-04 -0.360427E-04 -0.226647E-05 + Pulay + GGA : 0.595167E-01 -0.810000E-01 -0.248256E+00 + Van der Waals : 0.773289E-04 -0.715693E-04 0.284382E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.504072E-03 -0.526809E-03 -0.905522E-03 + atom # 154 + Hellmann-Feynman : -0.485840E-01 0.278737E-01 -0.186611E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159693E-04 0.721123E-05 -0.643457E-02 + Hartree pot. SCF incomplete : 0.144384E-04 0.375006E-05 0.899371E-05 + Pulay + GGA : 0.488905E-01 -0.280569E-01 0.192932E+01 + Van der Waals : 0.116805E-03 -0.692953E-04 -0.579767E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.453769E-03 -0.241516E-03 -0.118472E-02 + atom # 155 + Hellmann-Feynman : 0.148310E+00 0.344071E-01 0.197949E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281370E-03 -0.755549E-04 0.488188E-02 + Hartree pot. SCF incomplete : 0.278085E-05 -0.132538E-05 -0.341047E-05 + Pulay + GGA : -0.141866E+00 -0.332338E-01 -0.198863E+01 + Van der Waals : 0.289850E-04 -0.157064E-04 0.585303E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.619386E-02 0.108071E-02 0.542683E-01 + atom # 156 + Hellmann-Feynman : 0.130979E+00 -0.475886E-01 0.143746E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638284E-03 0.275111E-03 -0.195967E-02 + Hartree pot. SCF incomplete : -0.357373E-05 0.178386E-07 0.601101E-06 + Pulay + GGA : -0.125557E+00 0.465112E-01 -0.144401E+02 + Van der Waals : 0.244211E-04 -0.700086E-05 0.884804E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.480436E-02 -0.809280E-03 0.210666E-01 + atom # 157 + Hellmann-Feynman : 0.145220E-01 0.745256E-01 -0.844894E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106678E-04 -0.219876E-04 -0.578869E-04 + Hartree pot. SCF incomplete : -0.354118E-07 0.188833E-07 -0.643949E-05 + Pulay + GGA : -0.146004E-01 -0.744609E-01 0.843308E-01 + Van der Waals : -0.143240E-04 -0.372291E-04 0.154164E-03 + ---------------------------------------------------------------- + Total forces( 157) : -0.820396E-04 0.553870E-05 -0.687536E-04 + atom # 158 + Hellmann-Feynman : 0.121446E+00 -0.702139E-01 -0.211563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.993705E-06 -0.438518E-06 -0.151991E-02 + Hartree pot. SCF incomplete : 0.611831E-06 -0.703924E-07 -0.171354E-05 + Pulay + GGA : -0.117725E+00 0.680219E-01 0.180015E+00 + Van der Waals : 0.788055E-05 -0.520781E-05 -0.332076E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.373037E-02 -0.219777E-02 -0.363911E-01 + atom # 159 + Hellmann-Feynman : 0.644590E-01 -0.302879E-01 -0.679738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223400E-05 0.243280E-05 -0.773546E-04 + Hartree pot. SCF incomplete : -0.364875E-06 -0.247463E-06 0.189801E-05 + Pulay + GGA : -0.635800E-01 0.284596E-01 0.644280E+00 + Van der Waals : 0.234681E-05 0.215072E-05 -0.421473E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.878752E-03 -0.182398E-02 -0.359555E-01 + atom # 160 + Hellmann-Feynman : -0.289027E-01 0.882820E-01 0.496877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198333E-05 -0.384324E-05 0.109015E-03 + Hartree pot. SCF incomplete : 0.709711E-06 0.147893E-06 -0.362093E-05 + Pulay + GGA : 0.286000E-01 -0.880610E-01 -0.496287E+00 + Van der Waals : 0.883954E-05 -0.621932E-04 -0.405140E-03 + ---------------------------------------------------------------- + Total forces( 160) : -0.295136E-03 0.155072E-03 0.290175E-03 + atom # 161 + Hellmann-Feynman : -0.364773E-02 0.207780E-02 0.449617E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.346256E-05 0.243608E-05 0.202017E-03 + Hartree pot. SCF incomplete : 0.547815E-07 0.323655E-06 0.353149E-05 + Pulay + GGA : 0.354191E-02 -0.201499E-02 -0.449410E+00 + Van der Waals : -0.278152E-04 0.177298E-04 -0.258217E-03 + ---------------------------------------------------------------- + Total forces( 161) : -0.137046E-03 0.833061E-04 0.154534E-03 + atom # 162 + Hellmann-Feynman : 0.562291E-01 0.265966E-01 -0.453531E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184863E-05 0.483335E-05 -0.116329E-03 + Hartree pot. SCF incomplete : -0.312187E-06 0.801032E-06 0.167925E-05 + Pulay + GGA : -0.564437E-01 -0.264826E-01 0.453362E+00 + Van der Waals : -0.519098E-04 -0.283315E-04 0.377816E-03 + ---------------------------------------------------------------- + Total forces( 162) : -0.268756E-03 0.913400E-04 0.935144E-04 + atom # 163 + Hellmann-Feynman : -0.257794E-01 -0.954015E-01 0.793168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140102E-04 0.626057E-05 0.335589E-03 + Hartree pot. SCF incomplete : -0.591089E-06 -0.135761E-04 -0.564445E-05 + Pulay + GGA : 0.274068E-01 0.948522E-01 -0.795780E+00 + Van der Waals : -0.952631E-04 0.742338E-04 0.477817E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.151748E-02 -0.482408E-03 -0.180373E-02 + atom # 164 + Hellmann-Feynman : 0.176304E-01 -0.101800E-01 -0.495535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.899008E-05 0.488073E-05 -0.248198E-03 + Hartree pot. SCF incomplete : -0.411241E-06 0.233148E-05 0.606844E-05 + Pulay + GGA : -0.178693E-01 0.103141E-01 0.495342E+00 + Van der Waals : -0.180480E-04 0.211835E-04 0.258693E-03 + ---------------------------------------------------------------- + Total forces( 164) : -0.266390E-03 0.162451E-03 -0.176242E-03 + atom # 165 + Hellmann-Feynman : 0.942682E-01 0.638621E-01 0.138716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189666E-04 0.176224E-04 -0.142138E-03 + Hartree pot. SCF incomplete : -0.208720E-05 -0.359252E-05 0.212022E-06 + Pulay + GGA : -0.937615E-01 -0.638000E-01 -0.139742E+00 + Van der Waals : -0.123642E-03 -0.579390E-04 0.200502E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.399984E-03 0.181564E-04 -0.967322E-03 + atom # 166 + Hellmann-Feynman : -0.441871E+00 0.134511E-01 -0.145660E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159521E-02 -0.137329E-02 0.462703E-02 + Hartree pot. SCF incomplete : -0.131395E-05 -0.341044E-05 0.291125E-05 + Pulay + GGA : 0.451204E+00 -0.141329E-01 0.146414E+02 + Van der Waals : -0.719758E-02 0.111089E-02 -0.830110E-01 + ---------------------------------------------------------------- + Total forces( 166) : 0.539373E-03 -0.947542E-03 -0.293797E-02 + atom # 167 + Hellmann-Feynman : -0.889603E-01 0.512583E-01 0.349241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.788469E-04 0.457738E-04 0.204006E-02 + Hartree pot. SCF incomplete : -0.569822E-06 0.138797E-04 -0.386304E-05 + Pulay + GGA : 0.913782E-01 -0.526638E-01 -0.356656E+00 + Van der Waals : 0.258988E-03 -0.139178E-03 0.238653E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.259752E-02 -0.148504E-02 -0.299227E-02 + atom # 168 + Hellmann-Feynman : -0.920803E-01 0.221593E-01 -0.211208E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.325356E-03 -0.129367E-02 -0.696115E-02 + Hartree pot. SCF incomplete : -0.709083E-05 -0.166769E-04 -0.576181E-06 + Pulay + GGA : 0.927805E-01 -0.214268E-01 0.217585E+01 + Van der Waals : 0.679232E-04 -0.160305E-03 -0.579415E-01 + ---------------------------------------------------------------- + Total forces( 168) : 0.108638E-02 -0.738157E-03 -0.113858E-02 + atom # 169 + Hellmann-Feynman : 0.822015E-01 -0.235418E-01 0.190795E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285128E-03 -0.262147E-03 0.522865E-02 + Hartree pot. SCF incomplete : -0.129675E-06 0.608410E-06 -0.452904E-05 + Pulay + GGA : -0.783753E-01 0.235132E-01 -0.191820E+01 + Van der Waals : 0.314884E-04 -0.115739E-04 0.585770E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.357249E-02 -0.301694E-03 0.535497E-01 + atom # 170 + Hellmann-Feynman : 0.160971E+00 0.409783E-02 0.142213E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348579E-03 -0.715145E-04 -0.269077E-02 + Hartree pot. SCF incomplete : 0.186462E-05 -0.130654E-05 0.892499E-06 + Pulay + GGA : -0.155592E+00 -0.336890E-02 -0.142924E+02 + Van der Waals : -0.570821E-05 0.156998E-04 0.884601E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.502703E-02 0.671805E-03 0.146096E-01 + atom # 171 + Hellmann-Feynman : 0.279827E-02 -0.650411E-01 -0.180640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141915E-05 0.135831E-04 -0.557680E-04 + Hartree pot. SCF incomplete : 0.287991E-06 0.751656E-06 -0.616433E-05 + Pulay + GGA : -0.288860E-02 0.649779E-01 0.180220E+00 + Van der Waals : -0.270684E-04 -0.189216E-04 0.239758E-03 + ---------------------------------------------------------------- + Total forces( 171) : -0.118530E-03 -0.678633E-04 -0.242076E-03 + atom # 172 + Hellmann-Feynman : 0.565562E-01 -0.319138E-03 -0.209112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258229E-04 0.175163E-04 -0.150134E-02 + Hartree pot. SCF incomplete : 0.743214E-07 -0.904147E-06 -0.135725E-05 + Pulay + GGA : -0.548005E-01 0.942407E-03 0.179009E+00 + Van der Waals : 0.659565E-05 -0.491085E-05 -0.333002E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.178822E-02 0.634970E-03 -0.349364E-01 + atom # 173 + Hellmann-Feynman : 0.336468E-03 -0.312661E-01 -0.647084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236184E-05 -0.152271E-05 -0.934168E-04 + Hartree pot. SCF incomplete : 0.619605E-06 -0.379376E-06 0.286571E-05 + Pulay + GGA : -0.310563E-03 0.302292E-01 0.615950E+00 + Van der Waals : -0.770633E-06 -0.259294E-04 -0.427500E-03 + ---------------------------------------------------------------- + Total forces( 173) : 0.281165E-04 -0.106478E-02 -0.316528E-01 + atom # 174 + Hellmann-Feynman : 0.471505E-02 -0.527061E-01 0.430630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.529400E-05 0.654798E-05 0.114242E-03 + Hartree pot. SCF incomplete : -0.611121E-06 0.690737E-06 -0.285222E-05 + Pulay + GGA : -0.470619E-02 0.527483E-01 -0.430887E+00 + Van der Waals : -0.477110E-04 0.305668E-05 -0.377088E-03 + ---------------------------------------------------------------- + Total forces( 174) : -0.447557E-04 0.525467E-04 -0.522696E-03 + atom # 175 + Hellmann-Feynman : -0.128905E-01 -0.720757E-02 0.446505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123998E-04 0.114403E-04 0.172558E-03 + Hartree pot. SCF incomplete : -0.537585E-06 -0.297242E-06 0.266897E-05 + Pulay + GGA : 0.126745E-01 0.721597E-02 -0.446607E+00 + Van der Waals : -0.148480E-04 -0.666698E-04 -0.144027E-03 + ---------------------------------------------------------------- + Total forces( 175) : -0.243702E-03 -0.471307E-04 -0.704526E-04 + atom # 176 + Hellmann-Feynman : -0.610233E-01 -0.318474E-01 -0.414727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213400E-05 -0.175995E-05 -0.118585E-03 + Hartree pot. SCF incomplete : 0.600290E-09 -0.824276E-07 0.678587E-06 + Pulay + GGA : 0.609135E-01 0.317778E-01 0.413857E+00 + Van der Waals : 0.193553E-04 -0.378863E-05 0.358758E-03 + ---------------------------------------------------------------- + Total forces( 176) : -0.926363E-04 -0.752757E-04 -0.629375E-03 + atom # 177 + Hellmann-Feynman : -0.742194E-01 -0.113321E-01 0.769689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111055E-04 -0.165696E-04 0.254212E-03 + Hartree pot. SCF incomplete : -0.615966E-05 0.127915E-04 -0.383328E-05 + Pulay + GGA : 0.741467E-01 0.114601E-01 -0.769706E+00 + Van der Waals : -0.835282E-05 -0.134311E-04 0.317791E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.761415E-04 0.110726E-03 0.550828E-03 + atom # 178 + Hellmann-Feynman : 0.542595E-01 -0.196989E-01 -0.486363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.599446E-05 0.255950E-05 -0.227006E-03 + Hartree pot. SCF incomplete : 0.594699E-06 -0.114784E-05 0.670911E-05 + Pulay + GGA : -0.541758E-01 0.199410E-01 0.485903E+00 + Van der Waals : -0.101998E-03 -0.625506E-04 0.233961E-03 + ---------------------------------------------------------------- + Total forces( 178) : -0.237027E-04 0.181029E-03 -0.446156E-03 + atom # 179 + Hellmann-Feynman : -0.285421E-01 -0.171153E-01 0.209682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247557E-05 -0.208545E-04 -0.156381E-03 + Hartree pot. SCF incomplete : 0.210347E-05 -0.375296E-05 -0.545109E-05 + Pulay + GGA : 0.284958E-01 0.173471E-01 -0.209671E+00 + Van der Waals : 0.388507E-04 0.907134E-05 -0.259323E-04 + ---------------------------------------------------------------- + Total forces( 179) : -0.294158E-05 0.216252E-03 -0.176371E-03 + atom # 180 + Hellmann-Feynman : -0.123899E+00 -0.608369E-01 -0.142048E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539554E-04 -0.155637E-02 0.913807E-02 + Hartree pot. SCF incomplete : -0.103579E-05 0.343794E-05 -0.339384E-05 + Pulay + GGA : 0.123235E+00 0.623815E-01 0.142831E+02 + Van der Waals : -0.599547E-03 -0.181617E-03 -0.877870E-01 + ---------------------------------------------------------------- + Total forces( 180) : -0.131797E-02 -0.189953E-03 -0.277912E-03 + atom # 181 + Hellmann-Feynman : -0.205129E+00 0.455498E-02 0.274890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.916035E-05 0.209486E-04 0.186074E-02 + Hartree pot. SCF incomplete : -0.430853E-05 -0.103547E-05 -0.594783E-05 + Pulay + GGA : 0.205041E+00 -0.427372E-02 -0.278421E+00 + Van der Waals : 0.275922E-03 -0.463094E-04 0.253380E-02 + ---------------------------------------------------------------- + Total forces( 181) : 0.192787E-03 0.254860E-03 0.858303E-03 + atom # 182 + Hellmann-Feynman : 0.175185E-01 -0.116292E-01 -0.189698E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102622E-03 -0.886166E-03 -0.659816E-02 + Hartree pot. SCF incomplete : -0.173695E-05 0.574289E-05 0.695676E-05 + Pulay + GGA : -0.178338E-01 0.132544E-01 0.196192E+01 + Van der Waals : 0.889876E-04 -0.266937E-04 -0.581471E-01 + ---------------------------------------------------------------- + Total forces( 182) : -0.330755E-03 0.718065E-03 0.204110E-03 + atom # 183 + Hellmann-Feynman : 0.206017E-01 0.831601E-01 0.190796E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353502E-03 -0.144077E-03 0.522835E-02 + Hartree pot. SCF incomplete : 0.468099E-06 -0.642602E-07 -0.502052E-05 + Pulay + GGA : -0.187121E-01 -0.798336E-01 -0.191821E+01 + Van der Waals : 0.458770E-04 -0.364934E-04 0.585784E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.158238E-02 0.314591E-02 0.535502E-01 + atom # 184 + Hellmann-Feynman : 0.812964E-01 0.470196E-01 0.144507E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426544E-03 -0.286755E-03 -0.225843E-02 + Hartree pot. SCF incomplete : -0.159108E-05 -0.541712E-06 0.247420E-05 + Pulay + GGA : -0.773247E-01 -0.447248E-01 -0.145117E+02 + Van der Waals : 0.344407E-05 0.436579E-04 0.884672E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.354700E-02 0.205121E-02 0.252657E-01 + atom # 185 + Hellmann-Feynman : -0.549516E-01 0.349357E-01 -0.180724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105548E-04 -0.708729E-05 -0.557785E-04 + Hartree pot. SCF incomplete : 0.966950E-06 -0.151128E-05 -0.632450E-05 + Pulay + GGA : 0.548489E-01 -0.349782E-01 0.180306E+00 + Van der Waals : -0.294216E-04 -0.140459E-04 0.239459E-03 + ---------------------------------------------------------------- + Total forces( 185) : -0.120559E-03 -0.651295E-04 -0.240654E-03 + atom # 186 + Hellmann-Feynman : 0.121440E-01 0.694160E-02 -0.161141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.277070E-04 0.160409E-04 -0.150487E-02 + Hartree pot. SCF incomplete : -0.119032E-05 -0.108671E-05 -0.143820E-05 + Pulay + GGA : -0.116203E-01 -0.668304E-02 0.133867E+00 + Van der Waals : 0.447925E-05 0.233089E-05 -0.332509E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.554690E-03 0.275841E-03 -0.321056E-01 + atom # 187 + Hellmann-Feynman : -0.305301E-01 -0.176833E-01 -0.653287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.980902E-05 -0.487302E-05 -0.988993E-04 + Hartree pot. SCF incomplete : 0.699841E-06 -0.345556E-06 0.269172E-05 + Pulay + GGA : 0.300369E-01 0.173721E-01 0.618700E+00 + Van der Waals : 0.118841E-04 0.666122E-05 -0.428067E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.490384E-03 -0.309764E-03 -0.351118E-01 + atom # 188 + Hellmann-Feynman : -0.432665E-01 0.304903E-01 0.430623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318381E-05 -0.841212E-05 0.114588E-03 + Hartree pot. SCF incomplete : -0.132797E-06 0.586477E-07 -0.582905E-05 + Pulay + GGA : 0.433022E-01 -0.304893E-01 -0.430879E+00 + Van der Waals : -0.242362E-04 -0.407924E-04 -0.373053E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.144820E-04 -0.481388E-04 -0.519689E-03 + atom # 189 + Hellmann-Feynman : -0.311761E-01 -0.180425E-01 0.507730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120048E-04 -0.702131E-05 0.194439E-03 + Hartree pot. SCF incomplete : -0.843461E-06 -0.882647E-06 0.225169E-05 + Pulay + GGA : 0.310796E-01 0.179930E-01 -0.507838E+00 + Van der Waals : -0.577008E-04 -0.331955E-04 -0.242863E-03 + ---------------------------------------------------------------- + Total forces( 189) : -0.167111E-03 -0.906040E-04 -0.154969E-03 + atom # 190 + Hellmann-Feynman : 0.788734E-02 0.446282E-02 -0.391066E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158565E-04 -0.967512E-05 -0.109121E-03 + Hartree pot. SCF incomplete : -0.629206E-07 -0.144437E-06 0.252673E-05 + Pulay + GGA : -0.786954E-02 -0.444303E-02 0.390064E+00 + Van der Waals : -0.516748E-04 -0.307652E-04 0.331718E-03 + ---------------------------------------------------------------- + Total forces( 190) : -0.497912E-04 -0.207941E-04 -0.776666E-03 + atom # 191 + Hellmann-Feynman : -0.468841E-01 -0.585985E-01 0.769747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100771E-04 0.193635E-04 0.254658E-03 + Hartree pot. SCF incomplete : -0.371188E-06 -0.301880E-04 -0.280556E-04 + Pulay + GGA : 0.469607E-01 0.585078E-01 -0.769731E+00 + Van der Waals : -0.141621E-04 0.891672E-05 0.319751E-03 + ---------------------------------------------------------------- + Total forces( 191) : 0.520250E-04 -0.926336E-04 0.561776E-03 + atom # 192 + Hellmann-Feynman : 0.103152E-01 0.590468E-02 -0.503285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135518E-04 0.700844E-05 -0.224535E-03 + Hartree pot. SCF incomplete : -0.450987E-06 -0.236558E-05 0.590357E-05 + Pulay + GGA : -0.100800E-01 -0.575637E-02 0.502860E+00 + Van der Waals : -0.912388E-04 -0.491839E-04 0.286007E-03 + ---------------------------------------------------------------- + Total forces( 192) : 0.157127E-03 0.103768E-03 -0.357202E-03 + atom # 193 + Hellmann-Feynman : -0.364939E-01 -0.211222E-01 0.126236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125696E-04 -0.763665E-05 -0.193688E-03 + Hartree pot. SCF incomplete : -0.695105E-05 0.624723E-05 0.511981E-05 + Pulay + GGA : 0.365317E-01 0.211427E-01 -0.126476E+00 + Van der Waals : 0.710379E-04 0.441980E-04 0.855651E-04 + ---------------------------------------------------------------- + Total forces( 193) : 0.892976E-04 0.633658E-04 -0.343060E-03 + atom # 194 + Hellmann-Feynman : -0.114715E+00 -0.771146E-01 -0.142045E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141069E-02 0.792699E-03 0.913613E-02 + Hartree pot. SCF incomplete : -0.380243E-06 0.526403E-05 -0.280671E-05 + Pulay + GGA : 0.115726E+00 0.758344E-01 0.142829E+02 + Van der Waals : -0.436847E-03 -0.537537E-03 -0.877479E-01 + ---------------------------------------------------------------- + Total forces( 194) : -0.836580E-03 -0.101980E-02 -0.278118E-03 + atom # 195 + Hellmann-Feynman : -0.160070E+00 -0.925285E-01 0.221113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.236311E-03 0.137203E-03 0.175735E-02 + Hartree pot. SCF incomplete : -0.370060E-06 -0.132022E-04 -0.281055E-05 + Pulay + GGA : 0.159309E+00 0.921245E-01 -0.223898E+00 + Van der Waals : 0.981453E-04 0.582882E-04 0.265470E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.426154E-03 -0.221641E-03 0.162485E-02 + atom # 196 + Hellmann-Feynman : -0.389453E-01 -0.228581E-01 -0.184209E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114649E-02 -0.639208E-03 -0.745282E-02 + Hartree pot. SCF incomplete : -0.247405E-05 -0.136303E-04 0.107617E-04 + Pulay + GGA : 0.396932E-01 0.232623E-01 0.190794E+01 + Van der Waals : 0.176569E-03 0.147333E-03 -0.582550E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.224489E-03 -0.101290E-03 0.158931E-03 + atom # 197 + Hellmann-Feynman : -0.323197E-02 0.187101E-01 0.192126E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217396E-03 -0.476509E-04 0.531965E-02 + Hartree pot. SCF incomplete : 0.121755E-05 0.253883E-06 -0.367611E-05 + Pulay + GGA : 0.358920E-02 -0.185894E-01 -0.192976E+01 + Van der Waals : 0.437857E-04 -0.354190E-04 0.586093E-01 + ---------------------------------------------------------------- + Total forces( 197) : 0.184840E-03 0.378791E-04 0.554214E-01 + atom # 198 + Hellmann-Feynman : 0.839557E-01 0.137522E+00 0.142210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200711E-03 -0.327769E-03 -0.269077E-02 + Hartree pot. SCF incomplete : -0.255647E-06 0.276005E-05 0.410008E-06 + Pulay + GGA : -0.806365E-01 -0.133227E+00 -0.142922E+02 + Van der Waals : -0.269366E-04 0.510406E-04 0.884580E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.309129E-02 0.402135E-02 0.145970E-01 + atom # 199 + Hellmann-Feynman : -0.620884E-01 -0.211551E-01 -0.127326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100016E-04 0.726080E-05 -0.381428E-04 + Hartree pot. SCF incomplete : -0.421085E-06 0.270821E-06 -0.580931E-05 + Pulay + GGA : 0.619853E-01 0.210862E-01 0.127197E+00 + Van der Waals : 0.367670E-04 0.172512E-04 0.136253E-03 + ---------------------------------------------------------------- + Total forces( 199) : -0.768274E-04 -0.441733E-04 -0.371870E-04 + atom # 200 + Hellmann-Feynman : 0.279699E-01 0.492161E-01 -0.208993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279598E-04 0.136463E-04 -0.150145E-02 + Hartree pot. SCF incomplete : -0.143706E-05 0.352653E-06 -0.266869E-05 + Pulay + GGA : -0.265171E-01 -0.480685E-01 0.178892E+00 + Van der Waals : -0.758529E-06 0.810417E-05 -0.332968E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.147857E-02 0.116969E-02 -0.349344E-01 + atom # 201 + Hellmann-Feynman : -0.268730E-01 0.158973E-01 -0.647028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641702E-06 0.393838E-05 -0.932306E-04 + Hartree pot. SCF incomplete : -0.756680E-07 0.893552E-06 0.263369E-05 + Pulay + GGA : 0.260092E-01 -0.153962E-01 0.615892E+00 + Van der Waals : -0.234550E-04 0.132333E-04 -0.428063E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.888022E-03 0.519145E-03 -0.316547E-01 + atom # 202 + Hellmann-Feynman : -0.324033E-01 0.157185E-01 0.534681E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505347E-05 0.184776E-04 0.865231E-04 + Hartree pot. SCF incomplete : -0.200931E-05 0.410510E-06 -0.526256E-05 + Pulay + GGA : 0.324593E-01 -0.157630E-01 -0.534560E+00 + Van der Waals : -0.515249E-04 -0.278128E-04 -0.439185E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.754478E-05 -0.534680E-04 -0.236639E-03 + atom # 203 + Hellmann-Feynman : -0.127014E-01 -0.752301E-02 0.446466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335764E-05 -0.161729E-04 0.172175E-03 + Hartree pot. SCF incomplete : -0.809027E-06 -0.281140E-06 0.239667E-05 + Pulay + GGA : 0.125968E-01 0.734265E-02 -0.446565E+00 + Van der Waals : -0.681853E-04 0.194081E-04 -0.144520E-03 + ---------------------------------------------------------------- + Total forces( 203) : -0.170179E-03 -0.177403E-03 -0.690036E-04 + atom # 204 + Hellmann-Feynman : -0.580516E-01 -0.368268E-01 -0.414640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.243707E-05 -0.161826E-05 -0.118393E-03 + Hartree pot. SCF incomplete : 0.138697E-06 -0.288324E-06 0.355925E-05 + Pulay + GGA : 0.579307E-01 0.367829E-01 0.413766E+00 + Van der Waals : 0.555772E-05 0.178515E-04 0.359730E-03 + ---------------------------------------------------------------- + Total forces( 204) : -0.117608E-03 -0.279682E-04 -0.629461E-03 + atom # 205 + Hellmann-Feynman : -0.695671E-01 -0.106356E+00 0.605638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211818E-05 -0.607077E-05 0.271685E-03 + Hartree pot. SCF incomplete : 0.159035E-04 0.136702E-04 0.238596E-04 + Pulay + GGA : 0.697430E-01 0.106210E+00 -0.606149E+00 + Van der Waals : 0.107037E-03 0.120678E-03 0.331639E-03 + ---------------------------------------------------------------- + Total forces( 205) : 0.296720E-03 -0.179038E-04 0.116703E-03 + atom # 206 + Hellmann-Feynman : 0.100260E-01 0.567763E-01 -0.486400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.815129E-07 -0.759485E-05 -0.226735E-03 + Hartree pot. SCF incomplete : 0.417092E-06 0.180061E-05 0.114002E-04 + Pulay + GGA : -0.978213E-02 -0.568064E-01 0.485936E+00 + Van der Waals : -0.108961E-03 -0.591984E-04 0.230804E-03 + ---------------------------------------------------------------- + Total forces( 206) : 0.135207E-03 -0.951562E-04 -0.447982E-03 + atom # 207 + Hellmann-Feynman : -0.291538E-01 -0.159929E-01 0.209727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170228E-04 0.116532E-04 -0.155761E-03 + Hartree pot. SCF incomplete : 0.268239E-07 -0.417995E-05 -0.159959E-04 + Pulay + GGA : 0.293148E-01 0.158668E-01 -0.209707E+00 + Van der Waals : 0.305797E-04 0.274352E-04 -0.207825E-04 + ---------------------------------------------------------------- + Total forces( 207) : 0.174545E-03 -0.911676E-04 -0.172669E-03 + atom # 208 + Hellmann-Feynman : -0.240770E-01 -0.114072E+00 -0.141880E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874900E-04 0.265543E-04 0.646193E-02 + Hartree pot. SCF incomplete : 0.812912E-05 0.192280E-05 0.151419E-04 + Pulay + GGA : 0.242834E-01 0.113789E+00 0.142691E+02 + Van der Waals : 0.668730E-04 0.301094E-03 -0.884240E-01 + ---------------------------------------------------------------- + Total forces( 208) : 0.368922E-03 0.464452E-04 -0.873792E-03 + atom # 209 + Hellmann-Feynman : -0.986428E-01 -0.180061E+00 0.274646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204307E-04 -0.146603E-05 0.185872E-02 + Hartree pot. SCF incomplete : 0.136206E-04 0.346334E-04 -0.328721E-05 + Pulay + GGA : 0.988294E-01 0.179826E+00 -0.278171E+00 + Van der Waals : 0.100042E-03 0.262628E-03 0.252129E-02 + ---------------------------------------------------------------- + Total forces( 209) : 0.320664E-03 0.612350E-04 0.851336E-03 + atom # 210 + Hellmann-Feynman : -0.113751E-02 0.205822E-01 -0.189674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.836825E-03 0.376577E-03 -0.660367E-02 + Hartree pot. SCF incomplete : 0.783720E-06 0.233005E-04 -0.250020E-04 + Pulay + GGA : 0.241912E-02 -0.217656E-01 0.196173E+01 + Van der Waals : -0.328547E-05 0.160986E-03 -0.581798E-01 + ---------------------------------------------------------------- + Total forces( 210) : 0.442283E-03 -0.622539E-03 0.185804E-03 + atom # 211 + Hellmann-Feynman : -0.218658E-01 0.128246E-01 0.193086E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.677489E-05 -0.150128E-04 0.552621E-02 + Hartree pot. SCF incomplete : -0.215927E-05 0.146255E-05 -0.307399E-05 + Pulay + GGA : 0.210015E-01 -0.123269E-01 -0.193754E+01 + Van der Waals : 0.586309E-04 -0.329064E-04 0.586419E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.814615E-03 0.451247E-03 0.574796E-01 + atom # 212 + Hellmann-Feynman : -0.495155E-01 0.287059E-01 0.142769E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203219E-03 -0.158113E-03 -0.298102E-02 + Hartree pot. SCF incomplete : 0.254493E-05 -0.215731E-05 0.165036E-05 + Pulay + GGA : 0.478450E-01 -0.277415E-01 -0.143443E+02 + Van der Waals : -0.598045E-04 0.344580E-04 0.884400E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.152455E-02 0.838501E-03 0.180435E-01 + atom # 213 + Hellmann-Feynman : 0.178561E+00 -0.103150E+00 -0.133557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.276581E-04 -0.151488E-04 -0.386150E-04 + Hartree pot. SCF incomplete : 0.245994E-10 0.472177E-06 -0.755123E-05 + Pulay + GGA : -0.178498E+00 0.103113E+00 0.133614E+00 + Van der Waals : -0.132281E-03 0.775410E-04 0.165577E-03 + ---------------------------------------------------------------- + Total forces( 213) : -0.423300E-04 0.259672E-04 0.176479E-03 + atom # 214 + Hellmann-Feynman : -0.474946E-01 0.552878E-01 -0.158732E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444124E-05 0.508854E-05 -0.151579E-02 + Hartree pot. SCF incomplete : -0.215860E-06 -0.114117E-05 -0.206511E-05 + Pulay + GGA : 0.452336E-01 -0.539605E-01 0.131967E+00 + Van der Waals : -0.912524E-07 -0.334859E-06 -0.333973E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.225691E-02 0.133091E-02 -0.316221E-01 + atom # 215 + Hellmann-Feynman : -0.128515E-01 0.743195E-02 -0.770359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.335818E-05 -0.104114E-05 -0.578225E-04 + Hartree pot. SCF incomplete : 0.482793E-06 -0.862551E-07 0.321491E-05 + Pulay + GGA : 0.117536E-01 -0.682137E-02 0.733429E+00 + Van der Waals : 0.108069E-04 -0.670344E-05 -0.400357E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.108324E-02 0.602752E-03 -0.373848E-01 + atom # 216 + Hellmann-Feynman : 0.782081E-01 -0.451002E-01 0.518226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118235E-04 -0.646211E-05 0.110229E-03 + Hartree pot. SCF incomplete : -0.911952E-06 -0.593499E-06 -0.405907E-05 + Pulay + GGA : -0.780721E-01 0.450335E-01 -0.517966E+00 + Van der Waals : -0.769738E-04 0.427886E-04 -0.358249E-03 + ---------------------------------------------------------------- + Total forces( 216) : 0.700237E-04 -0.309715E-04 0.765368E-05 + atom # 217 + Hellmann-Feynman : -0.809351E-02 0.225610E-02 0.458396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.554082E-05 0.449256E-05 0.207485E-03 + Hartree pot. SCF incomplete : 0.629308E-06 -0.836426E-06 0.209478E-05 + Pulay + GGA : 0.806543E-02 -0.231839E-02 -0.458148E+00 + Van der Waals : 0.179836E-04 -0.174200E-04 -0.228471E-03 + ---------------------------------------------------------------- + Total forces( 217) : -0.150072E-04 -0.760587E-04 0.229185E-03 + atom # 218 + Hellmann-Feynman : -0.997535E-01 0.576528E-01 -0.465319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110858E-04 -0.623182E-05 -0.113257E-03 + Hartree pot. SCF incomplete : -0.924960E-08 -0.102654E-06 0.417960E-05 + Pulay + GGA : 0.996693E-01 -0.575965E-01 0.464878E+00 + Van der Waals : 0.390816E-04 -0.242541E-04 0.487904E-03 + ---------------------------------------------------------------- + Total forces( 218) : -0.340388E-04 0.257952E-04 -0.617256E-04 + atom # 219 + Hellmann-Feynman : 0.164858E-01 -0.951311E-02 0.663092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224013E-04 -0.118743E-04 0.315706E-03 + Hartree pot. SCF incomplete : -0.339217E-04 0.953798E-05 -0.232837E-04 + Pulay + GGA : -0.165526E-01 0.958126E-02 -0.664629E+00 + Van der Waals : 0.254621E-04 -0.162210E-04 0.248681E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.528238E-04 0.495911E-04 -0.995009E-03 + atom # 220 + Hellmann-Feynman : 0.731763E-01 0.572307E-01 -0.532093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134244E-06 0.109830E-04 -0.260326E-03 + Hartree pot. SCF incomplete : 0.606639E-05 -0.201814E-06 0.776478E-05 + Pulay + GGA : -0.729165E-01 -0.570754E-01 0.531786E+00 + Van der Waals : -0.810644E-04 -0.945005E-04 0.256221E-03 + ---------------------------------------------------------------- + Total forces( 220) : 0.184864E-03 0.715772E-04 -0.303597E-03 + atom # 221 + Hellmann-Feynman : -0.337184E-01 0.195243E-01 0.170923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.711938E-05 -0.547321E-05 -0.142044E-03 + Hartree pot. SCF incomplete : -0.536260E-06 0.241501E-05 -0.172001E-04 + Pulay + GGA : 0.338591E-01 -0.195867E-01 -0.170650E+00 + Van der Waals : 0.437148E-04 -0.338426E-04 -0.848210E-04 + ---------------------------------------------------------------- + Total forces( 221) : 0.191059E-03 -0.992886E-04 0.285157E-04 + atom # 222 + Hellmann-Feynman : 0.107426E-01 -0.642366E-02 -0.143523E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116431E-03 0.107033E-03 0.548245E-02 + Hartree pot. SCF incomplete : 0.333790E-05 -0.524197E-05 -0.111357E-04 + Pulay + GGA : -0.104001E-01 0.621440E-02 0.144347E+02 + Van der Waals : -0.350217E-04 0.219813E-04 -0.885946E-01 + ---------------------------------------------------------------- + Total forces( 222) : 0.194424E-03 -0.854954E-04 -0.763663E-03 + atom # 223 + Hellmann-Feynman : -0.402201E-01 -0.914055E-01 0.242328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.438057E-04 -0.743445E-04 0.205811E-02 + Hartree pot. SCF incomplete : 0.369672E-04 0.886403E-06 -0.181151E-05 + Pulay + GGA : 0.404391E-01 0.921039E-01 -0.248128E+00 + Van der Waals : 0.202788E-04 0.994618E-04 0.283131E-02 + ---------------------------------------------------------------- + Total forces( 223) : 0.232389E-03 0.724403E-03 -0.912453E-03 + atom # 224 + Hellmann-Feynman : 0.406333E-01 -0.235844E-01 -0.175560E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.553483E-03 0.331733E-03 -0.661894E-02 + Hartree pot. SCF incomplete : 0.136337E-04 -0.119899E-04 -0.280116E-04 + Pulay + GGA : -0.394596E-01 0.229065E-01 0.181956E+01 + Van der Waals : -0.205539E-03 0.129266E-03 -0.581270E-01 + ---------------------------------------------------------------- + Total forces( 224) : 0.428325E-03 -0.228919E-03 -0.806509E-03 + atom # 225 + Hellmann-Feynman : 0.222349E-04 -0.251199E-01 0.193090E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326966E-08 -0.267197E-04 0.552653E-02 + Hartree pot. SCF incomplete : -0.103529E-07 -0.293085E-05 -0.331675E-05 + Pulay + GGA : -0.210559E-04 0.241183E-01 -0.193758E+01 + Van der Waals : 0.392987E-04 -0.138009E-06 0.586404E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.404641E-04 -0.103134E-02 0.574825E-01 + atom # 226 + Hellmann-Feynman : -0.204159E+00 -0.117805E+00 0.141944E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159923E-03 0.510812E-04 -0.345798E-02 + Hartree pot. SCF incomplete : -0.393402E-05 -0.300042E-05 0.947618E-06 + Pulay + GGA : 0.197734E+00 0.114088E+00 -0.142642E+02 + Van der Waals : -0.644234E-04 0.978245E-05 0.884254E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.633298E-02 -0.365928E-02 0.152389E-01 + atom # 227 + Hellmann-Feynman : -0.300689E-04 0.206249E+00 -0.133589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637534E-08 0.326166E-04 -0.383509E-04 + Hartree pot. SCF incomplete : 0.103731E-07 0.700302E-06 -0.817754E-05 + Pulay + GGA : 0.301356E-04 -0.206176E+00 0.133646E+00 + Van der Waals : -0.281486E-06 -0.153560E-03 0.166328E-03 + ---------------------------------------------------------------- + Total forces( 227) : -0.210731E-06 -0.469528E-04 0.176486E-03 + atom # 228 + Hellmann-Feynman : 0.135750E-04 -0.186759E-04 -0.313175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164515E-08 0.153313E-06 -0.148693E-02 + Hartree pot. SCF incomplete : -0.385239E-08 0.291877E-06 -0.913046E-06 + Pulay + GGA : -0.131034E-04 -0.258560E-04 0.281958E+00 + Van der Waals : -0.161269E-06 0.141160E-06 -0.334811E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.308055E-06 -0.439456E-04 -0.360531E-01 + atom # 229 + Hellmann-Feynman : 0.318067E-01 0.183436E-01 -0.735286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294373E-05 -0.757241E-06 -0.837957E-04 + Hartree pot. SCF incomplete : -0.275163E-05 -0.122392E-05 0.276970E-05 + Pulay + GGA : -0.320142E-01 -0.184890E-01 0.701566E+00 + Van der Waals : -0.275729E-06 -0.584359E-06 -0.410988E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.213476E-03 -0.148011E-03 -0.342114E-01 + atom # 230 + Hellmann-Feynman : 0.225695E-07 0.903210E-01 0.518331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430294E-08 0.130759E-04 0.110018E-03 + Hartree pot. SCF incomplete : 0.279312E-08 -0.118021E-05 -0.130334E-05 + Pulay + GGA : -0.368780E-06 -0.901557E-01 -0.518076E+00 + Van der Waals : -0.212875E-06 -0.841610E-04 -0.357160E-03 + ---------------------------------------------------------------- + Total forces( 230) : -0.560595E-06 0.930174E-04 0.670531E-05 + atom # 231 + Hellmann-Feynman : -0.204317E-05 0.138807E-04 0.497976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131759E-07 0.480279E-06 0.226054E-03 + Hartree pot. SCF incomplete : 0.151961E-08 0.309483E-06 0.228795E-05 + Pulay + GGA : 0.256953E-05 -0.110986E-04 -0.497385E+00 + Van der Waals : -0.122185E-06 0.955354E-06 -0.235605E-03 + ---------------------------------------------------------------- + Total forces( 231) : 0.392519E-06 0.452715E-05 0.584317E-03 + atom # 232 + Hellmann-Feynman : 0.106707E+00 0.616622E-01 -0.432528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427924E-05 -0.256631E-05 -0.107427E-03 + Hartree pot. SCF incomplete : 0.766079E-06 0.746457E-06 0.411718E-05 + Pulay + GGA : -0.106422E+00 -0.614928E-01 0.432545E+00 + Van der Waals : -0.115766E-03 -0.655333E-04 0.369876E-03 + ---------------------------------------------------------------- + Total forces( 232) : 0.165772E-03 0.101959E-03 0.284371E-03 + atom # 233 + Hellmann-Feynman : -0.922782E-05 0.189755E-01 0.663108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132034E-07 0.273039E-04 0.315527E-03 + Hartree pot. SCF incomplete : -0.744457E-07 -0.163546E-04 0.174004E-05 + Pulay + GGA : 0.121109E-04 -0.190541E-01 -0.664653E+00 + Van der Waals : -0.233058E-06 0.236020E-04 0.242204E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.256241E-05 -0.439885E-04 -0.985858E-03 + atom # 234 + Hellmann-Feynman : -0.110538E-04 0.375269E-05 -0.576476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610016E-08 -0.646941E-06 -0.266992E-03 + Hartree pot. SCF incomplete : -0.182070E-07 0.238304E-05 -0.150207E-05 + Pulay + GGA : 0.980829E-05 0.305841E-05 0.576025E+00 + Van der Waals : 0.483200E-06 0.200326E-05 0.298290E-03 + ---------------------------------------------------------------- + Total forces( 234) : -0.786590E-06 0.105505E-04 -0.420911E-03 + atom # 235 + Hellmann-Feynman : 0.155756E+00 0.901212E-01 0.175970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186949E-04 0.103306E-04 -0.160479E-03 + Hartree pot. SCF incomplete : 0.481695E-05 -0.780490E-05 0.716766E-05 + Pulay + GGA : -0.155965E+00 -0.902182E-01 -0.176727E+00 + Van der Waals : -0.119992E-03 -0.655743E-04 -0.439678E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.304913E-03 -0.160044E-03 -0.954623E-03 + atom # 236 + Hellmann-Feynman : -0.596734E-04 0.124444E-01 -0.143521E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706308E-06 -0.937746E-04 0.548478E-02 + Hartree pot. SCF incomplete : -0.827337E-07 -0.293483E-05 -0.119055E-04 + Pulay + GGA : 0.406857E-04 -0.120308E-01 0.144345E+02 + Van der Waals : 0.200993E-04 -0.720560E-04 -0.886125E-01 + ---------------------------------------------------------------- + Total forces( 236) : 0.322439E-06 0.244839E-03 -0.759067E-03 + atom # 237 + Hellmann-Feynman : 0.319278E-04 -0.728792E-04 0.203772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120700E-06 0.836616E-06 0.195093E-02 + Hartree pot. SCF incomplete : 0.264990E-08 0.137644E-04 -0.147696E-05 + Pulay + GGA : -0.297521E-04 0.905191E-04 -0.209984E+00 + Van der Waals : -0.134907E-05 -0.585153E-05 0.304115E-02 + ---------------------------------------------------------------- + Total forces( 237) : 0.708574E-06 0.263895E-04 -0.122133E-02 + atom # 238 + Hellmann-Feynman : 0.487168E-01 0.278785E-01 -0.186611E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146162E-04 0.719313E-05 -0.643479E-02 + Hartree pot. SCF incomplete : -0.145073E-04 0.377381E-05 0.901346E-05 + Pulay + GGA : -0.489409E-01 -0.280605E-01 0.192933E+01 + Van der Waals : -0.204138E-03 -0.680756E-04 -0.579863E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.457412E-03 -0.239164E-03 -0.118396E-02 + atom # 239 + Hellmann-Feynman : 0.144257E-01 -0.118850E-01 0.192120E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133801E-03 -0.192445E-03 0.531987E-02 + Hartree pot. SCF incomplete : 0.948600E-06 0.969941E-06 -0.412880E-05 + Pulay + GGA : -0.141389E-01 0.121316E-01 -0.192970E+01 + Van der Waals : 0.305890E-04 -0.133848E-04 0.586071E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.184556E-03 0.416517E-04 0.554199E-01 + atom # 240 + Hellmann-Feynman : 0.122633E-05 -0.570861E-01 0.142768E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144796E-07 0.193690E-03 -0.298103E-02 + Hartree pot. SCF incomplete : 0.365507E-08 0.345502E-05 0.187451E-05 + Pulay + GGA : -0.113094E-05 0.551519E-01 -0.143442E+02 + Van der Waals : -0.387729E-04 -0.607036E-06 0.884422E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.386883E-04 -0.173758E-02 0.180404E-01 + atom # 241 + Hellmann-Feynman : -0.493856E-01 -0.432716E-01 -0.127324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426394E-06 -0.113860E-04 -0.385405E-04 + Hartree pot. SCF incomplete : -0.857525E-08 -0.204369E-06 -0.607415E-05 + Pulay + GGA : 0.492755E-01 0.432176E-01 0.127194E+00 + Van der Waals : 0.315578E-04 0.241549E-04 0.137440E-03 + ---------------------------------------------------------------- + Total forces( 241) : -0.780928E-04 -0.414371E-04 -0.370137E-04 + atom # 242 + Hellmann-Feynman : 0.240479E-01 -0.687977E-01 -0.158635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.654130E-05 0.148001E-05 -0.151571E-02 + Hartree pot. SCF incomplete : -0.766610E-06 0.425760E-06 -0.548851E-06 + Pulay + GGA : -0.239962E-01 0.661127E-01 0.131873E+00 + Van der Waals : -0.103310E-05 0.232847E-06 -0.334110E-02 + ---------------------------------------------------------------- + Total forces( 242) : 0.564585E-04 -0.268288E-02 -0.316197E-01 + atom # 243 + Hellmann-Feynman : 0.149012E-04 -0.147596E-01 -0.770344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256141E-08 0.502160E-05 -0.580555E-04 + Hartree pot. SCF incomplete : -0.935983E-08 0.509318E-06 0.323997E-05 + Pulay + GGA : -0.136540E-04 0.134715E-01 0.733419E+00 + Van der Waals : -0.159850E-06 0.134483E-04 -0.400632E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.107546E-05 -0.126919E-02 -0.373804E-01 + atom # 244 + Hellmann-Feynman : -0.267505E-02 -0.359188E-01 0.534714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185268E-04 -0.564030E-05 0.857958E-04 + Hartree pot. SCF incomplete : 0.419755E-06 -0.124300E-05 -0.165226E-05 + Pulay + GGA : 0.264668E-02 0.360061E-01 -0.534594E+00 + Van der Waals : -0.420411E-04 -0.314112E-04 -0.439450E-03 + ---------------------------------------------------------------- + Total forces( 244) : -0.514663E-04 0.490377E-04 -0.235834E-03 + atom # 245 + Hellmann-Feynman : -0.222336E-02 -0.810338E-02 0.458434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886785E-06 -0.626542E-05 0.207316E-03 + Hartree pot. SCF incomplete : -0.344766E-06 0.926795E-06 0.320717E-05 + Pulay + GGA : 0.214826E-02 0.811744E-02 -0.458191E+00 + Van der Waals : -0.471977E-05 0.242199E-04 -0.227975E-03 + ---------------------------------------------------------------- + Total forces( 245) : -0.792763E-04 0.329441E-04 0.225964E-03 + atom # 246 + Hellmann-Feynman : 0.119229E-04 -0.115184E+00 -0.465353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117144E-07 0.125496E-04 -0.113886E-03 + Hartree pot. SCF incomplete : -0.362198E-07 0.342398E-06 0.118547E-05 + Pulay + GGA : -0.133748E-04 0.115093E+00 0.464914E+00 + Van der Waals : 0.219881E-06 0.479699E-04 0.490264E-03 + ---------------------------------------------------------------- + Total forces( 246) : -0.125655E-05 -0.304011E-04 -0.612642E-04 + atom # 247 + Hellmann-Feynman : -0.126957E+00 -0.706109E-02 0.605831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.734802E-05 0.375566E-05 0.271749E-03 + Hartree pot. SCF incomplete : -0.138201E-05 -0.495875E-05 -0.808148E-05 + Pulay + GGA : 0.126938E+00 0.731041E-02 -0.606296E+00 + Van der Waals : 0.156959E-03 0.290884E-04 0.330407E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.128553E-03 0.277212E-03 0.128565E-03 + atom # 248 + Hellmann-Feynman : 0.860344E-01 0.348487E-01 -0.532115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100612E-04 -0.610887E-05 -0.261355E-03 + Hartree pot. SCF incomplete : 0.158780E-05 0.477649E-05 0.307714E-05 + Pulay + GGA : -0.857934E-01 -0.346825E-01 0.531813E+00 + Van der Waals : -0.114160E-03 -0.220467E-04 0.256602E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.138540E-03 0.142804E-03 -0.302931E-03 + atom # 249 + Hellmann-Feynman : 0.659621E-05 -0.389679E-01 0.170829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294049E-07 0.849048E-05 -0.142798E-03 + Hartree pot. SCF incomplete : 0.228283E-07 0.727872E-05 -0.747258E-05 + Pulay + GGA : -0.551155E-05 0.391292E-01 -0.170552E+00 + Van der Waals : 0.578045E-08 0.559455E-04 -0.908098E-04 + ---------------------------------------------------------------- + Total forces( 249) : 0.108386E-05 0.233010E-03 0.356328E-04 + atom # 250 + Hellmann-Feynman : -0.110592E+00 0.361194E-01 -0.141879E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287192E-04 0.120100E-03 0.646148E-02 + Hartree pot. SCF incomplete : 0.720134E-05 0.743389E-05 0.271236E-05 + Pulay + GGA : 0.110417E+00 -0.357670E-01 0.142690E+02 + Van der Waals : 0.340792E-03 -0.153150E-03 -0.884671E-01 + ---------------------------------------------------------------- + Total forces( 250) : 0.200993E-03 0.326753E-03 -0.867536E-03 + atom # 251 + Hellmann-Feynman : -0.992728E-01 0.109651E-01 0.242455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881994E-04 0.179716E-05 0.205829E-02 + Hartree pot. SCF incomplete : 0.286522E-05 -0.694098E-05 -0.514067E-05 + Pulay + GGA : 0.999974E-01 -0.110671E-01 -0.248264E+00 + Van der Waals : 0.904331E-04 -0.326654E-04 0.284615E-02 + ---------------------------------------------------------------- + Total forces( 251) : 0.729649E-03 -0.139824E-03 -0.909105E-03 + atom # 252 + Hellmann-Feynman : 0.593330E-04 0.467853E-01 -0.175582E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.870337E-06 -0.621774E-03 -0.661705E-02 + Hartree pot. SCF incomplete : 0.186365E-07 -0.980853E-05 0.369551E-05 + Pulay + GGA : -0.169831E-04 -0.454608E-01 0.181972E+01 + Van der Waals : -0.417017E-04 -0.182326E-03 -0.580959E-01 + ---------------------------------------------------------------- + Total forces( 252) : 0.153710E-05 0.510665E-03 -0.805487E-03 + atom # 253 + Hellmann-Feynman : 0.199871E-05 -0.645737E-01 0.201130E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.907194E-08 -0.167965E-03 0.539307E-02 + Hartree pot. SCF incomplete : -0.549580E-08 -0.161509E-05 -0.246788E-05 + Pulay + GGA : -0.276229E-05 0.621923E-01 -0.201669E+01 + Van der Waals : 0.401397E-04 -0.440927E-05 0.586223E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.393615E-04 -0.255540E-02 0.586234E-01 + atom # 254 + Hellmann-Feynman : -0.160936E+00 0.411891E-02 0.142212E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348490E-03 -0.715484E-04 -0.269108E-02 + Hartree pot. SCF incomplete : -0.186120E-05 -0.130700E-05 0.876603E-06 + Pulay + GGA : 0.155558E+00 -0.338942E-02 -0.142924E+02 + Van der Waals : -0.690148E-04 0.167652E-04 0.884606E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.510110E-02 0.673407E-03 0.146102E-01 + atom # 255 + Hellmann-Feynman : -0.184077E-04 -0.607087E-01 -0.168162E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527721E-08 -0.423936E-05 -0.421594E-04 + Hartree pot. SCF incomplete : 0.160961E-07 0.101287E-07 -0.556038E-05 + Pulay + GGA : 0.181933E-04 0.605171E-01 0.167729E+00 + Van der Waals : 0.260507E-07 0.140147E-04 0.204711E-03 + ---------------------------------------------------------------- + Total forces( 255) : -0.166990E-06 -0.181868E-03 -0.275782E-03 + atom # 256 + Hellmann-Feynman : -0.478456E-06 0.367912E-01 -0.192594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.560002E-08 0.693650E-06 -0.148345E-02 + Hartree pot. SCF incomplete : 0.204336E-07 0.580919E-06 -0.941031E-06 + Pulay + GGA : -0.164250E-06 -0.341790E-01 0.165100E+00 + Van der Waals : 0.397530E-08 -0.453390E-05 -0.334503E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.612697E-06 0.260893E-02 -0.323230E-01 + atom # 257 + Hellmann-Feynman : -0.314717E-03 -0.312664E-01 -0.647103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236608E-05 -0.152800E-05 -0.934266E-04 + Hartree pot. SCF incomplete : -0.639409E-06 -0.364737E-06 0.287493E-05 + Pulay + GGA : 0.288124E-03 0.302286E-01 0.615968E+00 + Van der Waals : 0.463147E-06 -0.259172E-04 -0.427466E-03 + ---------------------------------------------------------------- + Total forces( 257) : -0.291348E-04 -0.106564E-02 -0.316525E-01 + atom # 258 + Hellmann-Feynman : -0.352739E-06 -0.631418E-01 0.412987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424855E-08 -0.175519E-04 0.631432E-04 + Hartree pot. SCF incomplete : -0.660216E-09 0.138862E-05 -0.126982E-05 + Pulay + GGA : 0.275107E-06 0.631513E-01 -0.413686E+00 + Van der Waals : -0.143119E-05 0.209564E-04 -0.362073E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.151373E-05 0.143080E-04 -0.998623E-03 + atom # 259 + Hellmann-Feynman : 0.980987E-05 0.286323E-01 0.455071E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.980135E-08 0.900704E-05 0.202048E-03 + Hartree pot. SCF incomplete : 0.676743E-08 0.232067E-06 0.320771E-05 + Pulay + GGA : -0.104117E-04 -0.286321E-01 -0.455190E+00 + Van der Waals : -0.130686E-06 -0.123015E-03 -0.218472E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.735590E-06 -0.113501E-03 -0.132756E-03 + atom # 260 + Hellmann-Feynman : 0.610124E-01 -0.318756E-01 -0.414730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214164E-05 -0.176895E-05 -0.118599E-03 + Hartree pot. SCF incomplete : 0.176494E-07 -0.747327E-07 0.681601E-06 + Pulay + GGA : -0.609039E-01 0.318062E-01 0.413860E+00 + Van der Waals : -0.197083E-04 -0.435584E-05 0.357468E-03 + ---------------------------------------------------------------- + Total forces( 260) : 0.909593E-04 -0.756565E-04 -0.630377E-03 + atom # 261 + Hellmann-Feynman : -0.295352E-06 0.340164E-02 0.578178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.303404E-08 -0.177539E-04 0.371812E-03 + Hartree pot. SCF incomplete : 0.511006E-08 0.766563E-05 -0.343426E-05 + Pulay + GGA : 0.311318E-05 -0.307944E-02 -0.579273E+00 + Van der Waals : 0.130358E-06 -0.905537E-05 0.275085E-03 + ---------------------------------------------------------------- + Total forces( 261) : 0.295633E-05 0.303056E-03 -0.451316E-03 + atom # 262 + Hellmann-Feynman : 0.220172E-04 -0.490988E-01 -0.460048E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.580903E-08 -0.195628E-04 -0.279420E-03 + Hartree pot. SCF incomplete : 0.128286E-07 -0.162654E-05 0.915391E-05 + Pulay + GGA : -0.229039E-04 0.493200E-01 0.459779E+00 + Van der Waals : 0.370980E-06 -0.493587E-04 0.157115E-03 + ---------------------------------------------------------------- + Total forces( 262) : -0.497117E-06 0.150729E-03 -0.382139E-03 + atom # 263 + Hellmann-Feynman : 0.285476E-01 -0.171231E-01 0.209696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244722E-05 -0.208585E-04 -0.156384E-03 + Hartree pot. SCF incomplete : -0.208899E-05 -0.376534E-05 -0.546869E-05 + Pulay + GGA : -0.285017E-01 0.173555E-01 -0.209686E+00 + Van der Waals : -0.384677E-04 0.912052E-05 -0.263648E-04 + ---------------------------------------------------------------- + Total forces( 263) : 0.286314E-05 0.216906E-03 -0.178464E-03 + atom # 264 + Hellmann-Feynman : -0.441532E-04 -0.130044E+00 -0.142438E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178820E-06 -0.196111E-03 0.629363E-02 + Hartree pot. SCF incomplete : 0.127576E-06 -0.141864E-04 -0.904652E-07 + Pulay + GGA : -0.516087E-05 0.130714E+00 0.143253E+02 + Van der Waals : 0.507582E-04 -0.835836E-04 -0.885918E-01 + ---------------------------------------------------------------- + Total forces( 264) : 0.175051E-05 0.376214E-03 -0.863257E-03 + atom # 265 + Hellmann-Feynman : 0.124994E-04 -0.296313E-01 0.193877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114770E-06 0.485939E-04 0.200662E-02 + Hartree pot. SCF incomplete : 0.143455E-07 -0.252786E-06 -0.706237E-05 + Pulay + GGA : -0.117381E-04 0.302455E-01 -0.198726E+00 + Van der Waals : -0.484532E-06 0.378975E-04 0.297076E-02 + ---------------------------------------------------------------- + Total forces( 265) : 0.176334E-06 0.700390E-03 0.121732E-03 + atom # 266 + Hellmann-Feynman : -0.173996E-01 -0.116392E-01 -0.189695E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104351E-03 -0.886213E-03 -0.659798E-02 + Hartree pot. SCF incomplete : 0.188918E-05 0.568236E-05 0.707975E-05 + Pulay + GGA : 0.177899E-01 0.132577E-01 0.196188E+01 + Van der Waals : -0.165826E-03 -0.202060E-04 -0.581448E-01 + ---------------------------------------------------------------- + Total forces( 266) : 0.330635E-03 0.717690E-03 0.198918E-03 + atom # 267 + Hellmann-Feynman : -0.698759E-02 -0.392889E-02 0.181935E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137252E-03 -0.979546E-04 0.544302E-02 + Hartree pot. SCF incomplete : 0.145036E-05 0.146458E-05 -0.167829E-05 + Pulay + GGA : 0.804163E-02 0.453537E-02 -0.182903E+01 + Van der Waals : 0.431079E-04 -0.210259E-04 0.586190E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.961338E-03 0.488965E-03 0.543809E-01 + atom # 268 + Hellmann-Feynman : 0.977841E-06 -0.316596E-01 0.144332E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.526114E-07 -0.274473E-03 -0.295718E-02 + Hartree pot. SCF incomplete : -0.873690E-08 0.174568E-05 -0.103281E-05 + Pulay + GGA : -0.120762E-05 0.313270E-01 -0.144948E+02 + Van der Waals : -0.358150E-04 0.320145E-04 0.884428E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.361062E-04 -0.573331E-03 0.239321E-01 + atom # 269 + Hellmann-Feynman : 0.215714E-03 0.135355E-03 -0.139970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273727E-05 0.204316E-05 -0.304544E-04 + Hartree pot. SCF incomplete : -0.907593E-06 -0.167234E-05 -0.729639E-05 + Pulay + GGA : -0.251319E-03 -0.152503E-03 0.139446E+00 + Van der Waals : -0.249342E-04 -0.148881E-04 0.131942E-03 + ---------------------------------------------------------------- + Total forces( 269) : -0.587101E-04 -0.316657E-04 -0.429511E-03 + atom # 270 + Hellmann-Feynman : 0.449111E-01 -0.355337E-01 -0.240456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114233E-04 -0.156471E-04 -0.148855E-02 + Hartree pot. SCF incomplete : -0.271205E-06 0.208138E-07 -0.867513E-06 + Pulay + GGA : -0.425205E-01 0.343118E-01 0.210385E+00 + Van der Waals : -0.564215E-05 -0.719026E-05 -0.334405E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.237327E-02 -0.124477E-02 -0.349039E-01 + atom # 271 + Hellmann-Feynman : 0.117182E-05 -0.631853E-01 -0.625076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.854914E-08 0.270654E-05 -0.107255E-03 + Hartree pot. SCF incomplete : -0.695618E-08 0.111824E-05 0.256801E-05 + Pulay + GGA : -0.190722E-05 0.620686E-01 0.594873E+00 + Van der Waals : -0.166420E-06 -0.960349E-05 -0.368430E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.917317E-06 -0.112246E-02 -0.306760E-01 + atom # 272 + Hellmann-Feynman : -0.813642E-01 -0.469012E-01 0.428183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.824512E-05 -0.519659E-05 0.689412E-04 + Hartree pot. SCF incomplete : -0.453790E-06 0.587036E-06 -0.271699E-05 + Pulay + GGA : 0.813204E-01 0.468853E-01 -0.428985E+00 + Van der Waals : 0.512128E-04 0.303962E-04 -0.391563E-03 + ---------------------------------------------------------------- + Total forces( 272) : -0.125173E-05 0.993347E-05 -0.112680E-02 + atom # 273 + Hellmann-Feynman : -0.300382E-05 -0.425828E-01 0.463300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.944023E-05 -0.134363E-04 0.185211E-03 + Hartree pot. SCF incomplete : -0.620941E-07 -0.675449E-06 0.321889E-05 + Pulay + GGA : -0.179674E-04 0.425119E-01 -0.463832E+00 + Van der Waals : -0.341404E-04 -0.344735E-05 -0.239090E-03 + ---------------------------------------------------------------- + Total forces( 273) : -0.646139E-04 -0.884264E-04 -0.581952E-03 + atom # 274 + Hellmann-Feynman : -0.257819E-04 -0.171987E-01 -0.384392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120186E-08 0.105306E-04 -0.121870E-03 + Hartree pot. SCF incomplete : -0.764550E-09 -0.142469E-05 0.182963E-05 + Pulay + GGA : 0.257675E-04 0.172124E-01 0.383032E+00 + Van der Waals : 0.259943E-06 -0.624159E-04 0.306340E-03 + ---------------------------------------------------------------- + Total forces( 274) : 0.243595E-06 -0.395592E-04 -0.117364E-02 + atom # 275 + Hellmann-Feynman : 0.827807E-02 0.472699E-02 0.620738E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493394E-05 -0.733311E-06 0.365219E-03 + Hartree pot. SCF incomplete : 0.139318E-04 -0.468369E-05 -0.104838E-04 + Pulay + GGA : -0.823713E-02 -0.468320E-02 -0.622237E+00 + Van der Waals : 0.128032E-05 0.138260E-04 0.299961E-03 + ---------------------------------------------------------------- + Total forces( 275) : 0.512129E-04 0.521970E-04 -0.844795E-03 + atom # 276 + Hellmann-Feynman : 0.348619E-02 -0.273347E-01 -0.418663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128650E-04 0.737276E-05 -0.229650E-03 + Hartree pot. SCF incomplete : 0.169437E-05 -0.285561E-05 0.273627E-05 + Pulay + GGA : -0.333595E-02 0.274233E-01 0.417783E+00 + Van der Waals : -0.154050E-04 -0.156808E-04 0.156560E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.123661E-03 0.774522E-04 -0.950500E-03 + atom # 277 + Hellmann-Feynman : -0.812989E-05 -0.247031E-01 0.131704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.813428E-08 0.129918E-04 -0.134719E-03 + Hartree pot. SCF incomplete : 0.221842E-08 0.397968E-05 0.469619E-05 + Pulay + GGA : 0.993692E-05 0.247710E-01 -0.132615E+00 + Van der Waals : 0.290147E-06 0.152756E-04 0.822386E-04 + ---------------------------------------------------------------- + Total forces( 277) : 0.209126E-05 0.100133E-03 -0.958637E-03 + atom # 278 + Hellmann-Feynman : -0.812600E-01 -0.470384E-01 -0.144310E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397835E-03 -0.191022E-03 0.582149E-02 + Hartree pot. SCF incomplete : -0.582282E-05 0.989937E-05 -0.155606E-04 + Pulay + GGA : 0.812037E-01 0.470464E-01 0.145126E+02 + Van der Waals : 0.270000E-03 0.763214E-04 -0.885311E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.189928E-03 -0.967931E-04 -0.112413E-02 + atom # 279 + Hellmann-Feynman : -0.592343E-01 -0.350128E-01 0.244163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497159E-04 0.221817E-04 0.204066E-02 + Hartree pot. SCF incomplete : 0.255769E-05 0.738231E-05 -0.591051E-05 + Pulay + GGA : 0.590084E-01 0.351661E-01 -0.249341E+00 + Van der Waals : 0.122909E-03 0.898010E-04 0.275530E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.150088E-03 0.272744E-03 -0.388291E-03 + atom # 280 + Hellmann-Feynman : 0.382157E-04 -0.114525E-01 -0.179941E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538573E-06 -0.209142E-03 -0.651964E-02 + Hartree pot. SCF incomplete : 0.934648E-07 0.181064E-04 -0.162417E-05 + Pulay + GGA : -0.636146E-05 0.116667E-01 0.186280E+01 + Van der Waals : -0.335841E-04 0.206144E-03 -0.580919E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.109783E-05 0.229312E-03 -0.121888E-02 + atom # 281 + Hellmann-Feynman : -0.560570E-01 0.325391E-01 0.201127E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129366E-03 0.559862E-04 0.539308E-02 + Hartree pot. SCF incomplete : -0.101984E-05 0.835811E-06 -0.203126E-05 + Pulay + GGA : 0.539945E-01 -0.313535E-01 -0.201666E+01 + Van der Waals : 0.572099E-04 -0.319756E-04 0.586249E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.213564E-02 0.121049E-02 0.586205E-01 + atom # 282 + Hellmann-Feynman : -0.274641E-01 0.159143E-01 0.144333E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202425E-03 0.756577E-04 -0.295680E-02 + Hartree pot. SCF incomplete : 0.663487E-06 -0.438830E-06 -0.725440E-06 + Pulay + GGA : 0.271761E-01 -0.157518E-01 -0.144948E+02 + Van der Waals : -0.259955E-04 0.151225E-04 0.884415E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.515785E-03 0.252893E-03 0.239319E-01 + atom # 283 + Hellmann-Feynman : -0.526547E-01 0.303844E-01 -0.168161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407709E-05 0.329447E-05 -0.417841E-04 + Hartree pot. SCF incomplete : 0.381880E-06 -0.204113E-06 -0.553677E-05 + Pulay + GGA : 0.524879E-01 -0.302858E-01 0.167730E+00 + Van der Waals : 0.110434E-04 -0.742722E-05 0.203598E-03 + ---------------------------------------------------------------- + Total forces( 283) : -0.159476E-03 0.942961E-04 -0.275157E-03 + atom # 284 + Hellmann-Feynman : -0.826768E-02 0.567186E-01 -0.240345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192828E-04 -0.192953E-05 -0.148853E-02 + Hartree pot. SCF incomplete : 0.450014E-06 0.119500E-06 -0.175065E-05 + Pulay + GGA : 0.844171E-02 -0.540976E-01 0.210277E+00 + Van der Waals : -0.918335E-05 -0.166077E-05 -0.334415E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.146015E-03 0.261755E-02 -0.349023E-01 + atom # 285 + Hellmann-Feynman : -0.546887E-01 0.315673E-01 -0.625039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185245E-05 -0.147813E-06 -0.107128E-03 + Hartree pot. SCF incomplete : 0.124640E-05 -0.978850E-06 0.237307E-05 + Pulay + GGA : 0.537448E-01 -0.310476E-01 0.594835E+00 + Van der Waals : -0.840921E-05 0.435839E-05 -0.368605E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.949251E-03 0.522992E-03 -0.306771E-01 + atom # 286 + Hellmann-Feynman : -0.547834E-01 0.316911E-01 0.413055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152604E-04 0.859231E-05 0.634229E-04 + Hartree pot. SCF incomplete : 0.195798E-05 0.154003E-07 -0.515112E-05 + Pulay + GGA : 0.547847E-01 -0.316742E-01 -0.413755E+00 + Van der Waals : 0.168348E-04 -0.170752E-04 -0.359151E-03 + ---------------------------------------------------------------- + Total forces( 286) : 0.476210E-05 0.836455E-05 -0.100042E-02 + atom # 287 + Hellmann-Feynman : -0.368597E-01 0.213758E-01 0.463248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163398E-04 -0.114235E-05 0.185209E-03 + Hartree pot. SCF incomplete : -0.271209E-06 0.375760E-07 0.304879E-05 + Pulay + GGA : 0.367816E-01 -0.213459E-01 -0.463778E+00 + Van der Waals : -0.202762E-04 -0.293964E-04 -0.239400E-03 + ---------------------------------------------------------------- + Total forces( 287) : -0.115022E-03 -0.560579E-06 -0.580902E-03 + atom # 288 + Hellmann-Feynman : -0.149400E-01 0.863747E-02 -0.384423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.956260E-05 -0.566177E-05 -0.121880E-03 + Hartree pot. SCF incomplete : -0.160817E-05 0.285233E-06 0.354116E-05 + Pulay + GGA : 0.149442E-01 -0.862812E-02 0.383060E+00 + Van der Waals : -0.539696E-04 0.270633E-04 0.306283E-03 + ---------------------------------------------------------------- + Total forces( 288) : -0.418082E-04 0.310316E-04 -0.117511E-02 + atom # 289 + Hellmann-Feynman : 0.306387E-02 -0.180245E-02 0.578088E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180019E-04 0.107514E-04 0.370491E-03 + Hartree pot. SCF incomplete : -0.153430E-04 0.124115E-04 0.254514E-04 + Pulay + GGA : -0.277069E-02 0.163622E-02 -0.579211E+00 + Van der Waals : -0.202007E-05 0.846308E-06 0.282812E-03 + ---------------------------------------------------------------- + Total forces( 289) : 0.257818E-03 -0.142222E-03 -0.444002E-03 + atom # 290 + Hellmann-Feynman : -0.219163E-01 0.167574E-01 -0.418714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318306E-06 -0.160323E-04 -0.229770E-03 + Hartree pot. SCF incomplete : -0.917856E-06 0.212950E-05 0.113151E-04 + Pulay + GGA : 0.220580E-01 -0.166560E-01 0.417822E+00 + Van der Waals : -0.232364E-04 -0.350366E-05 0.158476E-03 + ---------------------------------------------------------------- + Total forces( 290) : 0.117881E-03 0.839807E-04 -0.951870E-03 + atom # 291 + Hellmann-Feynman : -0.214398E-01 0.122537E-01 0.131688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107749E-04 -0.699998E-05 -0.134980E-03 + Hartree pot. SCF incomplete : 0.652933E-08 0.400011E-05 0.589678E-05 + Pulay + GGA : 0.214961E-01 -0.122723E-01 -0.132606E+00 + Van der Waals : 0.110375E-04 -0.798329E-05 0.901696E-04 + ---------------------------------------------------------------- + Total forces( 291) : 0.781176E-04 -0.296250E-04 -0.956723E-03 + atom # 292 + Hellmann-Feynman : -0.112517E+00 0.649191E-01 -0.142440E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204026E-03 0.159358E-03 0.628679E-02 + Hartree pot. SCF incomplete : -0.706007E-05 0.972802E-06 0.134473E-04 + Pulay + GGA : 0.113039E+00 -0.652367E-01 0.143254E+02 + Van der Waals : 0.108444E-05 0.400715E-06 -0.885561E-01 + ---------------------------------------------------------------- + Total forces( 292) : 0.312091E-03 -0.156907E-03 -0.868273E-03 + atom # 293 + Hellmann-Feynman : -0.596385E-01 -0.341135E-01 0.244113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.949851E-05 -0.501810E-04 0.204042E-02 + Hartree pot. SCF incomplete : -0.130267E-04 0.361660E-04 -0.370775E-05 + Pulay + GGA : 0.596629E-01 0.338176E-01 -0.249293E+00 + Van der Waals : 0.138826E-03 0.718950E-04 0.275096E-02 + ---------------------------------------------------------------- + Total forces( 293) : 0.140644E-03 -0.237992E-03 -0.392012E-03 + atom # 294 + Hellmann-Feynman : -0.966130E-02 0.528777E-02 -0.179942E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196222E-03 0.130477E-03 -0.651926E-02 + Hartree pot. SCF incomplete : 0.351969E-04 -0.849175E-05 0.212774E-04 + Pulay + GGA : 0.986579E-02 -0.544503E-02 0.186280E+01 + Van der Waals : 0.125740E-03 -0.515521E-04 -0.581156E-01 + ---------------------------------------------------------------- + Total forces( 294) : 0.169207E-03 -0.868303E-04 -0.123597E-02 + atom # 295 + Hellmann-Feynman : -0.176600E-01 -0.629627E-02 0.192139E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837056E-04 0.183579E-03 0.531942E-02 + Hartree pot. SCF incomplete : 0.529721E-06 -0.149313E-05 -0.376804E-05 + Pulay + GGA : 0.177310E-01 0.592240E-02 -0.192988E+01 + Van der Waals : 0.534767E-04 -0.185189E-04 0.586106E-01 + ---------------------------------------------------------------- + Total forces( 295) : 0.413397E-04 -0.210306E-03 0.554320E-01 + atom # 296 + Hellmann-Feynman : -0.769274E-01 -0.141261E+00 0.142211E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147869E-03 0.276089E-03 -0.269128E-02 + Hartree pot. SCF incomplete : -0.201953E-05 -0.150217E-05 0.110185E-05 + Pulay + GGA : 0.748706E-01 0.136235E+00 -0.142923E+02 + Van der Waals : -0.577315E-04 -0.231101E-05 0.884580E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.196870E-02 -0.475337E-02 0.146064E-01 + atom # 297 + Hellmann-Feynman : -0.127261E-01 0.643518E-01 -0.127242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107585E-04 0.643489E-05 -0.381292E-04 + Hartree pot. SCF incomplete : -0.343763E-06 0.792208E-06 -0.665664E-05 + Pulay + GGA : 0.127363E-01 -0.642283E-01 0.127114E+00 + Van der Waals : 0.260221E-05 -0.391987E-04 0.136407E-03 + ---------------------------------------------------------------- + Total forces( 297) : 0.167800E-05 0.915366E-04 -0.359218E-04 + atom # 298 + Hellmann-Feynman : 0.318821E-01 -0.184070E-01 -0.192601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436137E-06 -0.150168E-06 -0.148350E-02 + Hartree pot. SCF incomplete : 0.919750E-06 -0.366319E-06 -0.237678E-05 + Pulay + GGA : -0.295836E-01 0.170346E-01 0.165106E+00 + Van der Waals : -0.414790E-05 0.306483E-05 -0.334422E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.229569E-02 -0.136986E-02 -0.323245E-01 + atom # 299 + Hellmann-Feynman : -0.271848E-01 0.153699E-01 -0.647172E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298342E-05 0.194374E-06 -0.931244E-04 + Hartree pot. SCF incomplete : -0.633733E-06 -0.133858E-06 0.327152E-05 + Pulay + GGA : 0.262947E-01 -0.149096E-01 0.616031E+00 + Van der Waals : -0.232383E-04 0.139438E-04 -0.428804E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.916984E-03 0.474298E-03 -0.316597E-01 + atom # 300 + Hellmann-Feynman : -0.297632E-01 0.202647E-01 0.534701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134956E-04 -0.135221E-04 0.865990E-04 + Hartree pot. SCF incomplete : -0.401639E-06 -0.435698E-07 -0.611728E-05 + Pulay + GGA : 0.298481E-01 -0.202671E-01 -0.534571E+00 + Van der Waals : -0.105659E-04 0.516157E-04 -0.444115E-03 + ---------------------------------------------------------------- + Total forces( 300) : 0.604547E-04 0.356404E-04 -0.234202E-03 + atom # 301 + Hellmann-Feynman : 0.248658E-01 -0.142934E-01 0.454987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.787707E-05 -0.393794E-05 0.201462E-03 + Hartree pot. SCF incomplete : -0.138741E-07 -0.555763E-06 0.298516E-05 + Pulay + GGA : -0.248690E-01 0.143028E-01 -0.455100E+00 + Van der Waals : -0.108339E-03 0.610132E-04 -0.219998E-03 + ---------------------------------------------------------------- + Total forces( 301) : -0.103614E-03 0.659336E-04 -0.128458E-03 + atom # 302 + Hellmann-Feynman : 0.288363E-02 0.687549E-01 -0.414705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183941E-06 0.288935E-05 -0.117711E-03 + Hartree pot. SCF incomplete : -0.950225E-07 -0.392030E-06 0.400896E-05 + Pulay + GGA : -0.289209E-02 -0.686128E-01 0.413834E+00 + Van der Waals : -0.159345E-04 -0.162014E-04 0.355876E-03 + ---------------------------------------------------------------- + Total forces( 302) : -0.246721E-04 0.128325E-03 -0.628922E-03 + atom # 303 + Hellmann-Feynman : 0.573594E-01 0.113368E+00 0.605803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463191E-05 0.461680E-05 0.271262E-03 + Hartree pot. SCF incomplete : -0.778217E-06 -0.240564E-04 0.205313E-04 + Pulay + GGA : -0.571309E-01 -0.113413E+00 -0.606312E+00 + Van der Waals : -0.615208E-04 -0.162579E-03 0.334377E-03 + ---------------------------------------------------------------- + Total forces( 303) : 0.170818E-03 -0.227688E-03 0.116937E-03 + atom # 304 + Hellmann-Feynman : -0.425157E-01 0.246724E-01 -0.460113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163273E-04 0.846709E-05 -0.279713E-03 + Hartree pot. SCF incomplete : -0.445060E-06 0.330011E-06 0.165100E-04 + Pulay + GGA : 0.426961E-01 -0.247525E-01 0.459837E+00 + Van der Waals : -0.445995E-04 0.139712E-04 0.157356E-03 + ---------------------------------------------------------------- + Total forces( 304) : 0.119012E-03 -0.573165E-04 -0.381201E-03 + atom # 305 + Hellmann-Feynman : -0.690379E-03 0.332684E-01 0.209784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194018E-04 0.706686E-05 -0.156163E-03 + Hartree pot. SCF incomplete : -0.879916E-07 0.207613E-05 -0.162667E-04 + Pulay + GGA : 0.907233E-03 -0.333109E-01 -0.209776E+00 + Van der Waals : -0.159070E-04 -0.555397E-04 -0.174936E-04 + ---------------------------------------------------------------- + Total forces( 305) : 0.181458E-03 -0.888421E-04 -0.182318E-03 + atom # 306 + Hellmann-Feynman : 0.866173E-01 0.775541E-01 -0.141878E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514163E-04 -0.315379E-04 0.644797E-02 + Hartree pot. SCF incomplete : -0.286597E-06 -0.334368E-05 0.146716E-04 + Pulay + GGA : -0.862752E-01 -0.776241E-01 0.142689E+02 + Van der Waals : -0.223826E-03 -0.203410E-03 -0.884259E-01 + ---------------------------------------------------------------- + Total forces( 306) : 0.169435E-03 -0.308293E-03 -0.872732E-03 + atom # 307 + Hellmann-Feynman : -0.255990E-01 0.146680E-01 0.193708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388920E-04 -0.223116E-04 0.200525E-02 + Hartree pot. SCF incomplete : 0.152288E-06 0.201123E-06 -0.858040E-06 + Pulay + GGA : 0.261325E-01 -0.149612E-01 -0.198556E+00 + Van der Waals : 0.364817E-04 -0.257179E-04 0.296816E-02 + ---------------------------------------------------------------- + Total forces( 307) : 0.609115E-03 -0.341004E-03 0.123997E-03 + atom # 308 + Hellmann-Feynman : -0.185235E-01 -0.954528E-02 -0.189678E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.726362E-03 0.558984E-03 -0.659930E-02 + Hartree pot. SCF incomplete : -0.132393E-04 -0.124917E-04 -0.279017E-04 + Pulay + GGA : 0.201584E-01 0.901437E-02 0.196178E+01 + Van der Waals : -0.118284E-03 -0.645933E-04 -0.581773E-01 + ---------------------------------------------------------------- + Total forces( 308) : 0.777023E-03 -0.490135E-04 0.189792E-03 + atom # 309 + Hellmann-Feynman : -0.164047E+00 -0.945226E-01 0.187476E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241012E-03 0.120210E-03 0.538393E-02 + Hartree pot. SCF incomplete : 0.327437E-06 0.254303E-07 -0.200887E-05 + Pulay + GGA : 0.158440E+00 0.912856E-01 -0.188466E+01 + Van der Waals : 0.591735E-04 -0.111684E-04 0.585975E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.530627E-02 -0.312793E-02 0.540843E-01 + atom # 310 + Hellmann-Feynman : -0.106817E+00 -0.893446E-01 0.143747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.592941E-03 0.353477E-03 -0.195896E-02 + Hartree pot. SCF incomplete : 0.210675E-05 0.309758E-05 0.740926E-06 + Pulay + GGA : 0.103176E+00 0.851815E-01 -0.144401E+02 + Van der Waals : -0.950886E-04 -0.162638E-04 0.884787E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.314087E-02 -0.382286E-02 0.210638E-01 + atom # 311 + Hellmann-Feynman : -0.185894E-01 -0.107497E-01 -0.133491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131163E-04 0.850512E-05 -0.460823E-04 + Hartree pot. SCF incomplete : 0.709267E-06 0.118129E-05 -0.686982E-05 + Pulay + GGA : 0.185639E-01 0.107339E-01 0.133301E+00 + Van der Waals : 0.347098E-04 0.206850E-04 0.218390E-03 + ---------------------------------------------------------------- + Total forces( 311) : 0.229879E-04 0.145383E-04 -0.253425E-04 + atom # 312 + Hellmann-Feynman : -0.716518E-01 0.135783E-01 -0.158762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211213E-05 -0.617699E-05 -0.151567E-02 + Hartree pot. SCF incomplete : 0.506936E-06 0.590713E-06 -0.146245E-05 + Pulay + GGA : 0.693321E-01 -0.123442E-01 0.131996E+00 + Van der Waals : 0.809726E-06 0.371121E-06 -0.334077E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.232055E-02 0.122883E-02 -0.316238E-01 + atom # 313 + Hellmann-Feynman : -0.583802E-01 -0.405744E-01 -0.679854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244103E-05 0.225749E-05 -0.772544E-04 + Hartree pot. SCF incomplete : -0.593773E-07 0.913308E-06 0.237690E-05 + Pulay + GGA : 0.563782E-01 0.406947E-01 0.644388E+00 + Van der Waals : 0.361378E-06 -0.316759E-05 -0.421926E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.199923E-02 0.120292E-03 -0.359629E-01 + atom # 314 + Hellmann-Feynman : -0.655401E-01 -0.377459E-01 0.566846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875518E-05 0.507904E-05 0.958190E-04 + Hartree pot. SCF incomplete : -0.110532E-06 -0.157483E-06 -0.461655E-05 + Pulay + GGA : 0.658233E-01 0.379151E-01 -0.566195E+00 + Van der Waals : -0.333985E-05 0.297669E-05 -0.476350E-03 + ---------------------------------------------------------------- + Total forces( 314) : 0.288511E-03 0.177096E-03 0.266218E-03 + atom # 315 + Hellmann-Feynman : -0.598277E-02 0.602463E-02 0.458440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627707E-05 0.325047E-05 0.207461E-03 + Hartree pot. SCF incomplete : 0.243648E-06 0.170919E-06 0.269329E-05 + Pulay + GGA : 0.603045E-02 -0.596110E-02 -0.458195E+00 + Van der Waals : 0.219551E-04 -0.733090E-05 -0.228716E-03 + ---------------------------------------------------------------- + Total forces( 315) : 0.636001E-04 0.596285E-04 0.226799E-03 + atom # 316 + Hellmann-Feynman : -0.511223E-02 -0.619090E-01 -0.453529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496276E-05 -0.804889E-06 -0.116202E-03 + Hartree pot. SCF incomplete : 0.675945E-06 0.565225E-06 0.347839E-05 + Pulay + GGA : 0.531570E-02 0.620441E-01 0.453361E+00 + Van der Waals : -0.577455E-06 0.629936E-04 0.376321E-03 + ---------------------------------------------------------------- + Total forces( 316) : 0.208534E-03 0.197878E-03 0.958524E-04 + atom # 317 + Hellmann-Feynman : 0.939387E-01 0.542050E-01 0.704618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.371496E-04 0.213317E-04 0.301730E-03 + Hartree pot. SCF incomplete : 0.362103E-05 0.152679E-04 -0.137205E-04 + Pulay + GGA : -0.950109E-01 -0.548210E-01 -0.707111E+00 + Van der Waals : -0.146851E-03 -0.861597E-04 0.282824E-03 + ---------------------------------------------------------------- + Total forces( 317) : -0.117832E-02 -0.665539E-03 -0.192204E-02 + atom # 318 + Hellmann-Feynman : -0.128953E-01 -0.918353E-01 -0.532148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.975212E-05 -0.630161E-05 -0.261089E-03 + Hartree pot. SCF incomplete : 0.188250E-05 -0.266794E-05 0.118591E-04 + Pulay + GGA : 0.129172E-01 0.915560E-01 0.531839E+00 + Van der Waals : 0.289330E-04 0.113458E-03 0.254639E-03 + ---------------------------------------------------------------- + Total forces( 318) : 0.429486E-04 -0.174817E-03 -0.304240E-03 + atom # 319 + Hellmann-Feynman : 0.817392E-02 -0.113405E+00 0.138761E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.628536E-05 -0.263404E-04 -0.141559E-03 + Hartree pot. SCF incomplete : 0.129345E-05 -0.247910E-05 0.195498E-05 + Pulay + GGA : -0.837564E-02 0.112957E+00 -0.139802E+00 + Van der Waals : -0.564733E-06 0.142212E-03 0.203786E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.194707E-03 -0.334796E-03 -0.977324E-03 + atom # 320 + Hellmann-Feynman : 0.295042E-01 0.169651E-01 -0.141375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.699812E-05 0.426778E-04 0.666410E-02 + Hartree pot. SCF incomplete : 0.878351E-05 -0.748774E-05 -0.117928E-04 + Pulay + GGA : -0.299870E-01 -0.172274E-01 0.142182E+02 + Van der Waals : -0.207042E-03 -0.142258E-03 -0.883064E-01 + ---------------------------------------------------------------- + Total forces( 320) : -0.674032E-03 -0.369306E-03 -0.884063E-03 + atom # 321 + Hellmann-Feynman : 0.590278E-01 0.804771E-01 0.242396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.437424E-04 0.761900E-04 0.205821E-02 + Hartree pot. SCF incomplete : 0.147642E-04 -0.357370E-04 -0.250252E-05 + Pulay + GGA : -0.595072E-01 -0.809727E-01 -0.248200E+00 + Van der Waals : -0.794645E-04 -0.717394E-04 0.284012E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.500303E-03 -0.526886E-03 -0.908546E-03 + atom # 322 + Hellmann-Feynman : 0.653511E-01 0.684034E-01 -0.211230E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129528E-02 0.399212E-03 -0.697694E-02 + Hartree pot. SCF incomplete : -0.396320E-06 0.312385E-04 0.226184E-04 + Pulay + GGA : -0.650154E-01 -0.693990E-01 0.217607E+01 + Van der Waals : -0.240498E-03 0.155097E-04 -0.579609E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.120048E-02 -0.549660E-03 -0.114349E-02 + atom # 323 + Hellmann-Feynman : -0.144133E-01 -0.118910E-01 0.192121E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133745E-03 -0.192418E-03 0.531985E-02 + Hartree pot. SCF incomplete : -0.941825E-06 0.975207E-06 -0.411364E-05 + Pulay + GGA : 0.141263E-01 0.121372E-01 -0.192971E+01 + Van der Waals : 0.487264E-04 -0.130069E-04 0.586073E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.105452E-03 0.417427E-04 0.554207E-01 + atom # 324 + Hellmann-Feynman : -0.130949E+00 -0.476328E-01 0.143746E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638220E-03 0.275097E-03 -0.195969E-02 + Hartree pot. SCF incomplete : 0.357265E-05 0.261945E-07 0.584823E-06 + Pulay + GGA : 0.125528E+00 0.465547E-01 -0.144401E+02 + Van der Waals : -0.101727E-03 -0.501387E-05 0.884800E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.488138E-02 -0.808021E-03 0.210660E-01 + atom # 325 + Hellmann-Feynman : 0.493775E-01 -0.432629E-01 -0.127316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.416765E-06 -0.113817E-04 -0.385590E-04 + Hartree pot. SCF incomplete : 0.168046E-07 -0.182606E-06 -0.606636E-05 + Pulay + GGA : -0.492680E-01 0.432093E-01 0.127187E+00 + Van der Waals : -0.315631E-04 0.241996E-04 0.137456E-03 + ---------------------------------------------------------------- + Total forces( 325) : 0.775832E-04 -0.409761E-04 -0.361250E-04 + atom # 326 + Hellmann-Feynman : -0.240274E-01 -0.688006E-01 -0.158654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.654132E-05 0.147865E-05 -0.151570E-02 + Hartree pot. SCF incomplete : 0.751276E-06 0.419161E-06 -0.557206E-06 + Pulay + GGA : 0.239758E-01 0.661151E-01 0.131891E+00 + Van der Waals : 0.884462E-06 0.318510E-06 -0.334100E-02 + ---------------------------------------------------------------- + Total forces( 326) : -0.564787E-04 -0.268326E-02 -0.316198E-01 + atom # 327 + Hellmann-Feynman : -0.644424E-01 -0.302890E-01 -0.679756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222121E-05 0.244152E-05 -0.773703E-04 + Hartree pot. SCF incomplete : 0.378524E-06 -0.258153E-06 0.190498E-05 + Pulay + GGA : 0.635643E-01 0.284600E-01 0.644299E+00 + Van der Waals : -0.268918E-05 0.221831E-05 -0.421400E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.878208E-03 -0.182464E-02 -0.359543E-01 + atom # 328 + Hellmann-Feynman : 0.267698E-02 -0.359319E-01 0.534721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185432E-04 -0.565031E-05 0.857780E-04 + Hartree pot. SCF incomplete : -0.405209E-06 -0.124697E-05 -0.164236E-05 + Pulay + GGA : -0.264954E-02 0.360194E-01 -0.534602E+00 + Van der Waals : 0.413224E-04 -0.326092E-04 -0.439455E-03 + ---------------------------------------------------------------- + Total forces( 328) : 0.498069E-04 0.479477E-04 -0.236152E-03 + atom # 329 + Hellmann-Feynman : 0.224334E-02 -0.809354E-02 0.458444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896046E-06 -0.626267E-05 0.207331E-03 + Hartree pot. SCF incomplete : 0.356744E-06 0.937747E-06 0.318183E-05 + Pulay + GGA : -0.216995E-02 0.810760E-02 -0.458201E+00 + Van der Waals : 0.450984E-05 0.243877E-04 -0.227991E-03 + ---------------------------------------------------------------- + Total forces( 329) : 0.773566E-04 0.331219E-04 0.225192E-03 + atom # 330 + Hellmann-Feynman : -0.562645E-01 0.266025E-01 -0.453544E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184371E-05 0.483380E-05 -0.116346E-03 + Hartree pot. SCF incomplete : 0.354868E-06 0.801384E-06 0.167322E-05 + Pulay + GGA : 0.564781E-01 -0.264885E-01 0.453375E+00 + Van der Waals : 0.521655E-04 -0.278697E-04 0.378028E-03 + ---------------------------------------------------------------- + Total forces( 330) : 0.267934E-03 0.918275E-04 0.947398E-04 + atom # 331 + Hellmann-Feynman : 0.126945E+00 -0.706084E-02 0.605854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.741150E-05 0.379954E-05 0.271827E-03 + Hartree pot. SCF incomplete : 0.137638E-05 -0.491309E-05 -0.808002E-05 + Pulay + GGA : -0.126924E+00 0.730963E-02 -0.606322E+00 + Van der Waals : -0.157188E-03 0.289793E-04 0.330016E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.127506E-03 0.276654E-03 0.124955E-03 + atom # 332 + Hellmann-Feynman : -0.860132E-01 0.348703E-01 -0.532122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100762E-04 -0.609358E-05 -0.261385E-03 + Hartree pot. SCF incomplete : -0.157462E-05 0.478603E-05 0.307556E-05 + Pulay + GGA : 0.857717E-01 -0.347045E-01 0.531822E+00 + Van der Waals : 0.114586E-03 -0.220335E-04 0.256375E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.138521E-03 0.142473E-03 -0.302254E-03 + atom # 333 + Hellmann-Feynman : -0.942594E-01 0.638636E-01 0.138695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189586E-04 0.176858E-04 -0.142194E-03 + Hartree pot. SCF incomplete : 0.204129E-05 -0.351772E-05 0.154882E-06 + Pulay + GGA : 0.937512E-01 -0.638042E-01 -0.139722E+00 + Van der Waals : 0.123597E-03 -0.573025E-04 0.200094E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.401565E-03 0.161762E-04 -0.968309E-03 + atom # 334 + Hellmann-Feynman : 0.110451E+00 0.361334E-01 -0.141879E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.294418E-04 0.120267E-03 0.646136E-02 + Hartree pot. SCF incomplete : -0.712355E-05 0.762408E-05 0.260571E-05 + Pulay + GGA : -0.110337E+00 -0.357946E-01 0.142690E+02 + Van der Waals : -0.276879E-03 -0.139546E-03 -0.884610E-01 + ---------------------------------------------------------------- + Total forces( 334) : -0.199101E-03 0.327100E-03 -0.868368E-03 + atom # 335 + Hellmann-Feynman : 0.992913E-01 0.109413E-01 0.242429E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879438E-04 0.180908E-05 0.205828E-02 + Hartree pot. SCF incomplete : -0.278485E-05 -0.693490E-05 -0.516943E-05 + Pulay + GGA : -0.100012E+00 -0.110438E-01 -0.248237E+00 + Van der Waals : -0.920105E-04 -0.318531E-04 0.284542E-02 + ---------------------------------------------------------------- + Total forces( 335) : -0.727896E-03 -0.139499E-03 -0.908972E-03 + atom # 336 + Hellmann-Feynman : 0.921320E-01 0.221187E-01 -0.211214E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.323455E-03 -0.129322E-02 -0.696120E-02 + Hartree pot. SCF incomplete : 0.706982E-05 -0.164671E-04 -0.540889E-06 + Pulay + GGA : -0.927588E-01 -0.213888E-01 0.217592E+01 + Van der Waals : -0.149451E-03 -0.154420E-03 -0.579524E-01 + ---------------------------------------------------------------- + Total forces( 336) : -0.109257E-02 -0.734214E-03 -0.113902E-02 + atom # 337 + Hellmann-Feynman : -0.821826E-01 -0.235481E-01 0.190797E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.285081E-03 -0.262159E-03 0.522865E-02 + Hartree pot. SCF incomplete : 0.141769E-06 0.623344E-06 -0.453499E-05 + Pulay + GGA : 0.783565E-01 0.235193E-01 -0.191822E+01 + Van der Waals : 0.480918E-04 -0.109415E-04 0.585760E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.349279E-02 -0.301336E-03 0.535494E-01 + atom # 338 + Hellmann-Feynman : -0.152153E+00 -0.229723E-01 0.144520E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.705656E-03 -0.196894E-03 -0.119030E-02 + Hartree pot. SCF incomplete : 0.158417E-05 0.132293E-05 0.500181E-05 + Pulay + GGA : 0.145217E+00 0.224566E-01 -0.145136E+02 + Van der Waals : -0.105405E-03 0.324992E-04 0.885233E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.633375E-02 -0.678758E-03 0.257707E-01 + atom # 339 + Hellmann-Feynman : -0.281628E-02 -0.650527E-01 -0.180647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143596E-05 0.135817E-04 -0.557606E-04 + Hartree pot. SCF incomplete : -0.273454E-06 0.722809E-06 -0.619358E-05 + Pulay + GGA : 0.290645E-02 0.649892E-01 0.180229E+00 + Van der Waals : 0.270206E-04 -0.189226E-04 0.239760E-03 + ---------------------------------------------------------------- + Total forces( 339) : 0.118360E-03 -0.681249E-04 -0.241032E-03 + atom # 340 + Hellmann-Feynman : -0.565162E-01 -0.306284E-03 -0.209115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258335E-04 0.175118E-04 -0.150133E-02 + Hartree pot. SCF incomplete : -0.802224E-07 -0.913414E-06 -0.135418E-05 + Pulay + GGA : 0.547609E-01 0.929853E-03 0.179012E+00 + Van der Waals : -0.666251E-05 -0.475140E-05 -0.333012E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.178790E-02 0.635416E-03 -0.349363E-01 + atom # 341 + Hellmann-Feynman : -0.535869E-01 -0.143512E-01 -0.655664E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241817E-04 0.124203E-04 -0.928568E-04 + Hartree pot. SCF incomplete : 0.121909E-06 0.764924E-06 0.200959E-05 + Pulay + GGA : 0.516751E-01 0.137006E-01 0.621662E+00 + Van der Waals : 0.150000E-05 -0.849940E-05 -0.428710E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.193438E-02 -0.645881E-03 -0.345215E-01 + atom # 342 + Hellmann-Feynman : -0.470988E-02 -0.527168E-01 0.430627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.529087E-05 0.655101E-05 0.114247E-03 + Hartree pot. SCF incomplete : 0.619456E-06 0.660809E-06 -0.283978E-05 + Pulay + GGA : 0.470006E-02 0.527590E-01 -0.430884E+00 + Van der Waals : 0.467756E-04 0.255181E-05 -0.378375E-03 + ---------------------------------------------------------------- + Total forces( 342) : 0.428614E-04 0.520232E-04 -0.524479E-03 + atom # 343 + Hellmann-Feynman : 0.129263E-01 -0.721354E-02 0.446519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124109E-04 0.114397E-04 0.172573E-03 + Hartree pot. SCF incomplete : 0.523577E-06 -0.309283E-06 0.266196E-05 + Pulay + GGA : -0.127109E-01 0.722169E-02 -0.446621E+00 + Van der Waals : 0.145147E-04 -0.666638E-04 -0.143954E-03 + ---------------------------------------------------------------- + Total forces( 343) : 0.242856E-03 -0.473858E-04 -0.705482E-04 + atom # 344 + Hellmann-Feynman : 0.169859E-01 -0.682906E-01 -0.485481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.781670E-05 0.125498E-04 -0.118392E-03 + Hartree pot. SCF incomplete : 0.113660E-06 -0.524222E-06 0.151386E-05 + Pulay + GGA : -0.167814E-01 0.682379E-01 0.485169E+00 + Van der Waals : 0.210205E-04 0.326068E-04 0.404705E-03 + ---------------------------------------------------------------- + Total forces( 344) : 0.233479E-03 -0.808475E-05 -0.236266E-04 + atom # 345 + Hellmann-Feynman : 0.742278E-01 -0.113294E-01 0.769677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110462E-04 -0.166061E-04 0.254285E-03 + Hartree pot. SCF incomplete : 0.613940E-05 0.128505E-04 -0.384300E-05 + Pulay + GGA : -0.741546E-01 0.114588E-01 -0.769693E+00 + Van der Waals : 0.858118E-05 -0.127637E-04 0.317862E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.768233E-04 0.112831E-03 0.551791E-03 + atom # 346 + Hellmann-Feynman : -0.542715E-01 -0.197141E-01 -0.486382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603115E-05 0.257588E-05 -0.227008E-03 + Hartree pot. SCF incomplete : -0.630998E-06 -0.112889E-05 0.668833E-05 + Pulay + GGA : 0.541836E-01 0.199557E-01 0.485922E+00 + Van der Waals : 0.101248E-03 -0.646168E-04 0.235072E-03 + ---------------------------------------------------------------- + Total forces( 346) : 0.186924E-04 0.178430E-03 -0.445860E-03 + atom # 347 + Hellmann-Feynman : 0.104759E-01 -0.335670E-01 0.169446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156995E-04 0.360144E-05 -0.181132E-03 + Hartree pot. SCF incomplete : -0.457992E-06 0.384181E-05 -0.258185E-05 + Pulay + GGA : -0.109919E-01 0.338008E-01 -0.169731E+00 + Van der Waals : 0.380225E-04 -0.356148E-04 0.198622E-03 + ---------------------------------------------------------------- + Total forces( 347) : -0.494210E-03 0.205657E-03 -0.269809E-03 + atom # 348 + Hellmann-Feynman : 0.123596E+00 -0.608562E-01 -0.142047E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520663E-04 -0.155580E-02 0.913824E-02 + Hartree pot. SCF incomplete : 0.102865E-05 0.346112E-05 -0.330865E-05 + Pulay + GGA : -0.123005E+00 0.623860E-01 0.142831E+02 + Van der Waals : 0.676058E-03 -0.166701E-03 -0.878128E-01 + ---------------------------------------------------------------- + Total forces( 348) : 0.131993E-02 -0.189301E-03 -0.278407E-03 + atom # 349 + Hellmann-Feynman : 0.205191E+00 0.453993E-02 0.274936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933545E-05 0.210254E-04 0.186082E-02 + Hartree pot. SCF incomplete : 0.432298E-05 -0.113801E-05 -0.596397E-05 + Pulay + GGA : -0.205103E+00 -0.425906E-02 -0.278463E+00 + Van der Waals : -0.276012E-03 -0.450143E-04 0.253524E-02 + ---------------------------------------------------------------- + Total forces( 349) : -0.193588E-03 0.255744E-03 0.863027E-03 + atom # 350 + Hellmann-Feynman : 0.251431E+00 -0.338123E-01 -0.197920E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.559177E-03 -0.198739E-02 -0.844355E-02 + Hartree pot. SCF incomplete : -0.915488E-06 0.141290E-04 -0.171267E-05 + Pulay + GGA : -0.251086E+00 0.357621E-01 0.204605E+01 + Van der Waals : 0.260347E-03 -0.345879E-03 -0.571436E-01 + ---------------------------------------------------------------- + Total forces( 350) : 0.116441E-02 -0.369416E-03 0.125904E-02 + atom # 351 + Hellmann-Feynman : 0.700200E-02 -0.392669E-02 0.181936E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137193E-03 -0.979342E-04 0.544306E-02 + Hartree pot. SCF incomplete : -0.142990E-05 0.147406E-05 -0.168170E-05 + Pulay + GGA : -0.805556E-02 0.453366E-02 -0.182904E+01 + Van der Waals : 0.374909E-04 -0.209135E-04 0.586178E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.880310E-03 0.489602E-03 0.543804E-01 + atom # 352 + Hellmann-Feynman : -0.812781E-01 0.469857E-01 0.144507E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426559E-03 -0.286739E-03 -0.225859E-02 + Hartree pot. SCF incomplete : 0.160804E-05 -0.544180E-06 0.248927E-05 + Pulay + GGA : 0.773063E-01 -0.446913E-01 -0.145116E+02 + Van der Waals : -0.774941E-04 0.449001E-04 0.884690E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.362113E-02 0.205197E-02 0.252665E-01 + atom # 353 + Hellmann-Feynman : -0.229190E-03 0.131705E-03 -0.139953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.273517E-05 0.203433E-05 -0.304277E-04 + Hartree pot. SCF incomplete : 0.857494E-06 -0.167329E-05 -0.730553E-05 + Pulay + GGA : 0.264365E-03 -0.148371E-03 0.139430E+00 + Van der Waals : 0.248479E-04 -0.149165E-04 0.131902E-03 + ---------------------------------------------------------------- + Total forces( 353) : 0.581456E-04 -0.312211E-04 -0.429395E-03 + atom # 354 + Hellmann-Feynman : -0.448861E-01 -0.355447E-01 -0.240471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114220E-04 -0.156485E-04 -0.148855E-02 + Hartree pot. SCF incomplete : 0.255421E-06 -0.523588E-08 -0.870215E-06 + Pulay + GGA : 0.424943E-01 0.343224E-01 0.210399E+00 + Van der Waals : 0.573131E-05 -0.710291E-05 -0.334427E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.237448E-02 -0.124509E-02 -0.349050E-01 + atom # 355 + Hellmann-Feynman : 0.305414E-01 -0.177097E-01 -0.653301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.980732E-05 -0.487784E-05 -0.989256E-04 + Hartree pot. SCF incomplete : -0.682567E-06 -0.347407E-06 0.268770E-05 + Pulay + GGA : -0.300497E-01 0.173975E-01 0.618714E+00 + Van der Waals : -0.122032E-04 0.655457E-05 -0.428104E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.488552E-03 -0.310919E-03 -0.351109E-01 + atom # 356 + Hellmann-Feynman : 0.813689E-01 -0.469015E-01 0.428196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824940E-05 -0.519636E-05 0.689409E-04 + Hartree pot. SCF incomplete : 0.429628E-06 0.622063E-06 -0.272511E-05 + Pulay + GGA : -0.813266E-01 0.468844E-01 -0.428998E+00 + Van der Waals : -0.518277E-04 0.314346E-04 -0.391507E-03 + ---------------------------------------------------------------- + Total forces( 356) : -0.849735E-06 0.976180E-05 -0.112730E-02 + atom # 357 + Hellmann-Feynman : 0.236436E-04 -0.425896E-01 0.463303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.943539E-05 -0.134198E-04 0.185205E-03 + Hartree pot. SCF incomplete : 0.544988E-07 -0.693824E-06 0.320777E-05 + Pulay + GGA : -0.369571E-05 0.425185E-01 -0.463833E+00 + Van der Waals : 0.339800E-04 -0.346237E-05 -0.238978E-03 + ---------------------------------------------------------------- + Total forces( 357) : 0.634178E-04 -0.887265E-04 -0.580564E-03 + atom # 358 + Hellmann-Feynman : -0.792123E-02 0.445865E-02 -0.391049E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158560E-04 -0.968453E-05 -0.109138E-03 + Hartree pot. SCF incomplete : 0.246851E-07 -0.160842E-06 0.253179E-05 + Pulay + GGA : 0.790287E-02 -0.443867E-02 0.390047E+00 + Van der Waals : 0.519582E-04 -0.299205E-04 0.330473E-03 + ---------------------------------------------------------------- + Total forces( 358) : 0.494754E-04 -0.197834E-04 -0.778301E-03 + atom # 359 + Hellmann-Feynman : -0.826796E-02 0.472738E-02 0.620702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496891E-05 -0.738833E-06 0.365221E-03 + Hartree pot. SCF incomplete : -0.139334E-04 -0.473499E-05 -0.104205E-04 + Pulay + GGA : 0.823064E-02 -0.468403E-02 -0.622201E+00 + Van der Waals : -0.322886E-06 0.141287E-04 0.300780E-03 + ---------------------------------------------------------------- + Total forces( 359) : -0.466063E-04 0.519989E-04 -0.843670E-03 + atom # 360 + Hellmann-Feynman : -0.347079E-02 -0.273488E-01 -0.418677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128828E-04 0.736619E-05 -0.229690E-03 + Hartree pot. SCF incomplete : -0.166621E-05 -0.285971E-05 0.275132E-05 + Pulay + GGA : 0.332006E-02 0.274373E-01 0.417797E+00 + Van der Waals : 0.135174E-04 -0.153187E-04 0.157837E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.126000E-03 0.777193E-04 -0.949747E-03 + atom # 361 + Hellmann-Feynman : 0.364749E-01 -0.211116E-01 0.126266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125952E-04 -0.764698E-05 -0.193662E-03 + Hartree pot. SCF incomplete : 0.697957E-05 0.624226E-05 0.517419E-05 + Pulay + GGA : -0.365136E-01 0.211331E-01 -0.126506E+00 + Van der Waals : -0.713360E-04 0.444476E-04 0.869382E-04 + ---------------------------------------------------------------- + Total forces( 361) : -0.903895E-04 0.645536E-04 -0.341251E-03 + atom # 362 + Hellmann-Feynman : 0.810412E-01 -0.470434E-01 -0.144310E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.397638E-03 -0.190855E-03 0.582165E-02 + Hartree pot. SCF incomplete : 0.605650E-05 0.979396E-05 -0.153939E-04 + Pulay + GGA : -0.811018E-01 0.470467E-01 0.145126E+02 + Van der Waals : -0.149418E-03 0.812343E-04 -0.885485E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.193690E-03 -0.965498E-04 -0.112477E-02 + atom # 363 + Hellmann-Feynman : 0.592353E-01 -0.349934E-01 0.244178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494463E-04 0.221901E-04 0.204061E-02 + Hartree pot. SCF incomplete : -0.258320E-05 0.744412E-05 -0.583944E-05 + Pulay + GGA : -0.590106E-01 0.351447E-01 -0.249356E+00 + Van der Waals : -0.121311E-03 0.905873E-04 0.275724E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.150274E-03 0.271506E-03 -0.385359E-03 + atom # 364 + Hellmann-Feynman : 0.390637E-01 -0.228141E-01 -0.184201E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114729E-02 -0.639069E-03 -0.745298E-02 + Hartree pot. SCF incomplete : 0.252872E-05 -0.136088E-04 0.108451E-04 + Pulay + GGA : -0.397465E-01 0.232099E-01 0.190784E+01 + Van der Waals : -0.249793E-03 0.152762E-03 -0.582348E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.217183E-03 -0.104073E-03 0.159941E-03 + atom # 365 + Hellmann-Feynman : 0.918203E-05 0.826547E-02 0.181930E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129063E-07 0.139714E-03 0.544325E-02 + Hartree pot. SCF incomplete : -0.207619E-08 -0.161030E-05 -0.137247E-05 + Pulay + GGA : -0.881468E-05 -0.948579E-02 -0.182898E+01 + Van der Waals : 0.403996E-04 -0.255325E-04 0.586200E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.407520E-04 -0.110775E-02 0.543793E-01 + atom # 366 + Hellmann-Feynman : 0.274445E-01 0.159009E-01 0.144333E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202368E-03 0.756854E-04 -0.295675E-02 + Hartree pot. SCF incomplete : -0.646884E-06 -0.420889E-06 -0.723815E-06 + Pulay + GGA : -0.271572E-01 -0.157385E-01 -0.144948E+02 + Van der Waals : -0.455922E-04 0.151457E-04 0.884428E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.443502E-03 0.252854E-03 0.239326E-01 + atom # 367 + Hellmann-Feynman : -0.920232E-05 -0.294777E-03 -0.139841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148785E-08 -0.237276E-05 -0.304534E-04 + Hartree pot. SCF incomplete : -0.904779E-08 0.881413E-06 -0.749100E-05 + Pulay + GGA : 0.967544E-05 0.338497E-03 0.139321E+00 + Van der Waals : -0.532127E-07 0.275284E-04 0.130135E-03 + ---------------------------------------------------------------- + Total forces( 367) : 0.409377E-06 0.697566E-04 -0.427988E-03 + atom # 368 + Hellmann-Feynman : 0.689941E-05 0.560145E-04 -0.232696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.362567E-08 0.161175E-06 -0.147407E-02 + Hartree pot. SCF incomplete : 0.375264E-08 -0.191996E-06 -0.141743E-05 + Pulay + GGA : -0.757913E-05 -0.970310E-04 0.205735E+00 + Van der Waals : 0.113886E-06 -0.648254E-07 -0.336699E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.565709E-06 -0.411122E-04 -0.318037E-01 + atom # 369 + Hellmann-Feynman : 0.546687E-01 0.315545E-01 -0.625060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186119E-05 -0.143341E-06 -0.107144E-03 + Hartree pot. SCF incomplete : -0.124225E-05 -0.975637E-06 0.235471E-05 + Pulay + GGA : -0.537277E-01 -0.310355E-01 0.594855E+00 + Van der Waals : 0.799272E-05 0.430912E-05 -0.368692E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.945914E-03 0.522178E-03 -0.306776E-01 + atom # 370 + Hellmann-Feynman : 0.151477E-05 0.939441E-01 0.428223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145258E-07 0.953413E-05 0.695158E-04 + Hartree pot. SCF incomplete : 0.211798E-07 0.186672E-05 -0.335640E-05 + Pulay + GGA : -0.206375E-05 -0.938759E-01 -0.429025E+00 + Van der Waals : -0.218563E-06 -0.669056E-04 -0.390576E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.760893E-06 0.127020E-04 -0.112689E-02 + atom # 371 + Hellmann-Feynman : 0.804634E-05 0.689214E-04 0.358925E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334911E-08 0.282569E-06 0.177904E-03 + Hartree pot. SCF incomplete : 0.751677E-08 -0.512685E-06 0.360707E-05 + Pulay + GGA : -0.840035E-05 -0.603239E-04 -0.359777E+00 + Van der Waals : -0.160929E-06 -0.249443E-05 -0.163252E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.504072E-06 0.587296E-05 -0.833219E-03 + atom # 372 + Hellmann-Feynman : 0.149126E-01 0.865066E-02 -0.384423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.956763E-05 -0.566657E-05 -0.121865E-03 + Hartree pot. SCF incomplete : 0.158560E-05 0.272688E-06 0.356196E-05 + Pulay + GGA : -0.149173E-01 -0.864142E-02 0.383060E+00 + Van der Waals : 0.541417E-04 0.269645E-04 0.306216E-03 + ---------------------------------------------------------------- + Total forces( 372) : 0.413981E-04 0.308151E-04 -0.117501E-02 + atom # 373 + Hellmann-Feynman : 0.395926E-05 -0.958700E-02 0.620662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758267E-08 0.603948E-05 0.364398E-03 + Hartree pot. SCF incomplete : -0.293387E-07 -0.603275E-05 -0.211829E-04 + Pulay + GGA : -0.274988E-05 0.954377E-02 -0.622164E+00 + Van der Waals : 0.688422E-06 -0.603322E-05 0.308975E-03 + ---------------------------------------------------------------- + Total forces( 373) : 0.187604E-05 -0.492568E-04 -0.849925E-03 + atom # 374 + Hellmann-Feynman : -0.175403E-04 -0.241129E-04 -0.382498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.867541E-08 -0.469194E-06 -0.214615E-03 + Hartree pot. SCF incomplete : 0.543864E-07 -0.191176E-05 -0.601635E-06 + Pulay + GGA : 0.172762E-04 0.361746E-04 0.381243E+00 + Van der Waals : 0.272070E-06 0.126774E-05 0.220340E-03 + ---------------------------------------------------------------- + Total forces( 374) : 0.536256E-07 0.109485E-04 -0.124969E-02 + atom # 375 + Hellmann-Feynman : 0.214429E-01 0.122636E-01 0.131715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107790E-04 -0.700616E-05 -0.134956E-03 + Hartree pot. SCF incomplete : -0.584163E-07 0.399213E-05 0.581935E-05 + Pulay + GGA : -0.214983E-01 -0.122821E-01 -0.132633E+00 + Van der Waals : -0.105959E-04 -0.800517E-05 0.904364E-04 + ---------------------------------------------------------------- + Total forces( 375) : -0.768710E-04 -0.294828E-04 -0.956744E-03 + atom # 376 + Hellmann-Feynman : -0.113779E-03 0.936035E-01 -0.144312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404754E-07 0.501552E-03 0.582357E-02 + Hartree pot. SCF incomplete : 0.119363E-07 -0.905901E-06 -0.252665E-04 + Pulay + GGA : 0.505920E-04 -0.935972E-01 0.145128E+02 + Van der Waals : 0.643997E-04 -0.267399E-03 -0.885295E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.126552E-05 0.239451E-03 -0.112546E-02 + atom # 377 + Hellmann-Feynman : -0.536891E-05 -0.129591E-03 0.330502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145203E-06 0.277026E-05 0.207956E-02 + Hartree pot. SCF incomplete : 0.241961E-07 -0.131073E-04 -0.417760E-05 + Pulay + GGA : 0.548207E-05 0.149208E-03 -0.336489E+00 + Van der Waals : 0.169044E-05 0.129906E-04 0.273825E-02 + ---------------------------------------------------------------- + Total forces( 377) : 0.168259E-05 0.222706E-04 -0.117278E-02 + atom # 378 + Hellmann-Feynman : 0.977123E-02 0.530477E-02 -0.179937E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197152E-03 0.130349E-03 -0.651933E-02 + Hartree pot. SCF incomplete : -0.350653E-04 -0.867746E-05 0.212633E-04 + Pulay + GGA : -0.991343E-02 -0.546136E-02 0.186273E+01 + Van der Waals : -0.193325E-03 -0.519074E-04 -0.581044E-01 + ---------------------------------------------------------------- + Total forces( 378) : -0.173446E-03 -0.868230E-04 -0.123342E-02 + atom # 379 + Hellmann-Feynman : -0.616353E-01 -0.591225E-01 0.190806E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683133E-04 0.349618E-03 0.522827E-02 + Hartree pot. SCF incomplete : 0.730245E-06 0.333051E-07 -0.505071E-05 + Pulay + GGA : 0.596964E-01 0.558207E-01 -0.191831E+01 + Van der Waals : 0.546183E-04 -0.208042E-04 0.585795E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.195191E-02 -0.297294E-02 0.535524E-01 + atom # 380 + Hellmann-Feynman : -0.213414E-04 -0.936041E-01 0.144509E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214223E-07 0.451430E-03 -0.225824E-02 + Hartree pot. SCF incomplete : 0.133628E-08 0.167049E-05 0.254849E-05 + Pulay + GGA : 0.214409E-04 0.890142E-01 -0.145118E+02 + Van der Waals : -0.359535E-04 -0.250832E-04 0.884674E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.358313E-04 -0.416188E-02 0.252725E-01 + atom # 381 + Hellmann-Feynman : -0.578718E-01 0.301089E-01 -0.180615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120043E-04 -0.419134E-05 -0.556289E-04 + Hartree pot. SCF incomplete : 0.980199E-06 0.688692E-07 -0.738547E-05 + Pulay + GGA : 0.578611E-01 -0.299993E-01 0.180201E+00 + Van der Waals : -0.296183E-05 0.342465E-04 0.238416E-03 + ---------------------------------------------------------------- + Total forces( 381) : -0.664261E-06 0.139689E-03 -0.238434E-03 + atom # 382 + Hellmann-Feynman : -0.532127E-01 -0.210596E-01 -0.240503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.787156E-05 0.179535E-04 -0.148843E-02 + Hartree pot. SCF incomplete : -0.448270E-06 -0.477216E-06 -0.230496E-05 + Pulay + GGA : 0.509937E-01 0.195371E-01 0.210431E+00 + Van der Waals : -0.334852E-05 0.877217E-05 -0.334529E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.223058E-02 -0.149628E-02 -0.349082E-01 + atom # 383 + Hellmann-Feynman : -0.177831E-04 0.353706E-01 -0.653363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590009E-08 0.124016E-04 -0.985509E-04 + Hartree pot. SCF incomplete : 0.123784E-07 0.108060E-08 0.339207E-05 + Pulay + GGA : 0.166450E-04 -0.348237E-01 0.618771E+00 + Van der Waals : -0.227939E-06 -0.129549E-04 -0.428924E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.135951E-05 0.546350E-03 -0.351160E-01 + atom # 384 + Hellmann-Feynman : -0.481002E-01 0.222825E-01 0.430605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.837901E-05 0.198703E-05 0.115163E-03 + Hartree pot. SCF incomplete : 0.127532E-05 -0.255900E-06 -0.412102E-05 + Pulay + GGA : 0.481308E-01 -0.222930E-01 -0.430854E+00 + Van der Waals : 0.205664E-04 0.338442E-04 -0.382609E-03 + ---------------------------------------------------------------- + Total forces( 384) : 0.608174E-04 0.250860E-04 -0.520937E-03 + atom # 385 + Hellmann-Feynman : -0.369249E-01 0.213568E-01 0.463261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705153E-05 0.154047E-04 0.185300E-03 + Hartree pot. SCF incomplete : -0.637511E-06 -0.483589E-06 0.295694E-05 + Pulay + GGA : 0.368696E-01 -0.212926E-01 -0.463786E+00 + Van der Waals : 0.133047E-04 0.302007E-04 -0.241420E-03 + ---------------------------------------------------------------- + Total forces( 385) : -0.496066E-04 0.109323E-03 -0.578401E-03 + atom # 386 + Hellmann-Feynman : -0.214753E-04 -0.917486E-02 -0.391080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103418E-07 0.188739E-04 -0.108597E-03 + Hartree pot. SCF incomplete : -0.457281E-07 -0.414269E-06 0.435263E-05 + Pulay + GGA : 0.210397E-04 0.916450E-02 0.390081E+00 + Van der Waals : 0.759721E-07 0.597053E-04 0.326855E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.415717E-06 0.678057E-04 -0.776436E-03 + atom # 387 + Hellmann-Feynman : 0.272690E-01 0.698725E-01 0.769723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214406E-04 -0.717815E-06 0.253165E-03 + Hartree pot. SCF incomplete : 0.348110E-04 0.104820E-04 -0.241244E-04 + Pulay + GGA : -0.271448E-01 -0.698345E-01 -0.769731E+00 + Van der Waals : -0.171495E-04 -0.181580E-04 0.322704E-03 + ---------------------------------------------------------------- + Total forces( 387) : 0.120411E-03 0.295996E-04 0.543504E-03 + atom # 388 + Hellmann-Feynman : -0.254959E-01 0.107320E-01 -0.418666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130630E-04 0.651845E-05 -0.230125E-03 + Hartree pot. SCF incomplete : -0.470897E-05 -0.110677E-05 0.742764E-05 + Pulay + GGA : 0.254959E-01 -0.108670E-01 0.417779E+00 + Van der Waals : -0.959101E-05 0.639361E-05 0.156387E-03 + ---------------------------------------------------------------- + Total forces( 388) : -0.119466E-05 -0.123200E-03 -0.953249E-03 + atom # 389 + Hellmann-Feynman : -0.207424E-05 0.421649E-01 0.126237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176159E-08 0.138772E-04 -0.193344E-03 + Hartree pot. SCF incomplete : 0.421341E-07 -0.301106E-05 0.164785E-04 + Pulay + GGA : 0.203579E-05 -0.421641E-01 -0.126508E+00 + Van der Waals : 0.344886E-07 -0.103000E-03 0.936417E-04 + ---------------------------------------------------------------- + Total forces( 389) : 0.364154E-07 -0.913966E-04 -0.353845E-03 + atom # 390 + Hellmann-Feynman : 0.932125E-02 0.137549E+00 -0.142050E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137023E-02 0.905198E-03 0.916639E-02 + Hartree pot. SCF incomplete : -0.415315E-05 -0.523061E-05 -0.968442E-05 + Pulay + GGA : -0.769998E-02 -0.137822E+00 0.142833E+02 + Van der Waals : 0.247371E-03 0.649181E-03 -0.877493E-01 + ---------------------------------------------------------------- + Total forces( 390) : 0.494262E-03 0.127625E-02 -0.274786E-03 + atom # 391 + Hellmann-Feynman : -0.360672E-03 0.684626E-01 0.244177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.401538E-04 0.329760E-04 0.203876E-02 + Hartree pot. SCF incomplete : -0.366970E-04 -0.143498E-05 -0.188619E-05 + Pulay + GGA : 0.620925E-03 -0.683228E-01 -0.249365E+00 + Van der Waals : 0.244337E-04 -0.163902E-03 0.276095E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.288144E-03 0.746107E-05 -0.389455E-03 + atom # 392 + Hellmann-Feynman : 0.937255E-04 0.447326E-01 -0.184207E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472476E-06 0.133311E-02 -0.745195E-02 + Hartree pot. SCF incomplete : -0.286169E-07 0.727481E-05 0.169744E-04 + Pulay + GGA : -0.646795E-04 -0.455963E-01 0.190793E+01 + Van der Waals : -0.321869E-04 -0.215691E-03 -0.582804E-01 + ---------------------------------------------------------------- + Total forces( 392) : -0.269707E-05 0.261076E-03 0.150515E-03 + atom # 393 + Hellmann-Feynman : -0.444083E-01 -0.145381E+00 0.197960E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.916336E-04 0.252823E-03 0.488179E-02 + Hartree pot. SCF incomplete : -0.179568E-05 -0.203916E-05 -0.344877E-05 + Pulay + GGA : 0.422063E-01 0.139212E+00 -0.198874E+01 + Van der Waals : 0.524873E-04 -0.178520E-04 0.585334E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.205970E-02 -0.593596E-02 0.542724E-01 + atom # 394 + Hellmann-Feynman : -0.959691E-01 -0.120149E+00 0.144519E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217853E-03 0.647792E-03 -0.119024E-02 + Hartree pot. SCF incomplete : 0.123442E-05 0.465552E-06 0.538899E-05 + Pulay + GGA : 0.920588E-01 0.114392E+00 -0.145134E+02 + Van der Waals : -0.623089E-04 -0.397486E-04 0.885216E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.375351E-02 -0.514844E-02 0.257597E-01 + atom # 395 + Hellmann-Feynman : 0.573406E-01 -0.498992E-01 -0.845460E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.249413E-04 0.307939E-05 -0.576048E-04 + Hartree pot. SCF incomplete : -0.200232E-06 0.842533E-06 -0.702710E-05 + Pulay + GGA : -0.572452E-01 0.499329E-01 0.843884E-01 + Van der Waals : -0.263641E-04 0.323241E-04 0.152873E-03 + ---------------------------------------------------------------- + Total forces( 395) : 0.438720E-04 0.700271E-04 -0.693901E-04 + atom # 396 + Hellmann-Feynman : -0.284177E-01 -0.487195E-01 -0.209099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.211853E-05 -0.309293E-04 -0.150137E-02 + Hartree pot. SCF incomplete : -0.108478E-05 0.374775E-06 -0.264376E-05 + Pulay + GGA : 0.281228E-01 0.468281E-01 0.178996E+00 + Van der Waals : -0.707078E-05 -0.258625E-05 -0.333072E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.300929E-03 -0.192458E-02 -0.349374E-01 + atom # 397 + Hellmann-Feynman : -0.392073E-01 -0.392147E-01 -0.655725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202495E-05 -0.254704E-04 -0.922822E-04 + Hartree pot. SCF incomplete : 0.659401E-06 -0.892912E-07 0.270246E-05 + Pulay + GGA : 0.377106E-01 0.378472E-01 0.621717E+00 + Van der Waals : -0.650015E-05 0.652180E-05 -0.430423E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.150458E-02 -0.138652E-02 -0.345281E-01 + atom # 398 + Hellmann-Feynman : 0.908734E-01 -0.190795E-01 0.496845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242621E-05 0.407851E-05 0.109261E-03 + Hartree pot. SCF incomplete : 0.912679E-06 -0.128529E-05 -0.433392E-05 + Pulay + GGA : -0.905335E-01 0.192381E-01 -0.496249E+00 + Van der Waals : -0.648263E-04 0.306052E-04 -0.409626E-03 + ---------------------------------------------------------------- + Total forces( 398) : 0.273551E-03 0.192033E-03 0.290611E-03 + atom # 399 + Hellmann-Feynman : 0.270135E-03 0.149011E-01 0.446491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157016E-04 0.606130E-05 0.172457E-03 + Hartree pot. SCF incomplete : -0.408912E-08 0.132941E-05 0.272757E-05 + Pulay + GGA : -0.155166E-03 -0.147121E-01 -0.446587E+00 + Van der Waals : -0.518247E-04 0.470154E-04 -0.145573E-03 + ---------------------------------------------------------------- + Total forces( 399) : 0.788426E-04 0.243381E-03 -0.666471E-04 + atom # 400 + Hellmann-Feynman : -0.507850E-01 0.489577E-01 -0.485380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146574E-04 0.128147E-05 -0.117660E-03 + Hartree pot. SCF incomplete : -0.856360E-06 0.962384E-06 0.269226E-05 + Pulay + GGA : 0.508411E-01 -0.487490E-01 0.485073E+00 + Van der Waals : 0.349040E-04 0.974753E-06 0.400649E-03 + ---------------------------------------------------------------- + Total forces( 400) : 0.104760E-03 0.211948E-03 -0.218533E-04 + atom # 401 + Hellmann-Feynman : -0.695993E-01 0.699656E-01 0.793114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122375E-04 0.990333E-05 0.336688E-03 + Hartree pot. SCF incomplete : -0.279345E-05 0.153117E-04 -0.164604E-04 + Pulay + GGA : 0.683173E-01 -0.710947E-01 -0.795715E+00 + Van der Waals : 0.913188E-04 0.491471E-04 0.472410E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.118124E-02 -0.105470E-02 -0.180794E-02 + atom # 402 + Hellmann-Feynman : -0.441187E-01 -0.370420E-01 -0.486447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.599312E-05 0.353322E-05 -0.226765E-03 + Hartree pot. SCF incomplete : -0.188819E-05 -0.362962E-06 0.117686E-04 + Pulay + GGA : 0.442888E-01 0.368655E-01 0.485986E+00 + Van der Waals : -0.100680E-04 0.118393E-03 0.226770E-03 + ---------------------------------------------------------------- + Total forces( 402) : 0.164097E-03 -0.549753E-04 -0.449414E-03 + atom # 403 + Hellmann-Feynman : -0.238742E-01 0.260148E-01 0.169436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354525E-05 -0.152481E-04 -0.179565E-03 + Hartree pot. SCF incomplete : -0.605973E-05 -0.743917E-05 0.806184E-05 + Pulay + GGA : 0.238261E-01 -0.265553E-01 -0.169738E+00 + Van der Waals : -0.176266E-04 0.532095E-04 0.195008E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.753387E-04 -0.509981E-03 -0.278066E-03 + atom # 404 + Hellmann-Feynman : 0.232524E+00 0.376204E+00 -0.145665E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424155E-03 0.216316E-02 0.461280E-02 + Hartree pot. SCF incomplete : -0.843149E-05 -0.647865E-05 -0.829126E-05 + Pulay + GGA : -0.237894E+00 -0.384129E+00 0.146418E+02 + Van der Waals : 0.472217E-02 0.578895E-02 -0.828731E-01 + ---------------------------------------------------------------- + Total forces( 404) : -0.108100E-02 0.208705E-04 -0.290592E-02 + atom # 405 + Hellmann-Feynman : 0.106656E+00 0.175520E+00 0.274988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104750E-04 -0.195365E-04 0.185777E-02 + Hartree pot. SCF incomplete : -0.150047E-04 -0.341595E-04 -0.172248E-05 + Pulay + GGA : -0.106353E+00 -0.175505E+00 -0.278530E+00 + Van der Waals : -0.188940E-03 -0.233435E-03 0.254454E-02 + ---------------------------------------------------------------- + Total forces( 405) : 0.110314E-03 -0.272209E-03 0.858202E-03 + atom # 406 + Hellmann-Feynman : 0.967159E-01 0.234300E+00 -0.197931E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147670E-02 0.150472E-02 -0.848296E-02 + Hartree pot. SCF incomplete : 0.152820E-04 0.203231E-05 0.434587E-05 + Pulay + GGA : -0.947970E-01 -0.235015E+00 0.204623E+01 + Van der Waals : -0.209718E-03 0.427603E-03 -0.571653E-01 + ---------------------------------------------------------------- + Total forces( 406) : 0.247788E-03 0.121929E-02 0.128334E-02 + atom # 407 + Hellmann-Feynman : -0.148301E+00 0.344248E-01 0.197950E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281312E-03 -0.755495E-04 0.488196E-02 + Hartree pot. SCF incomplete : -0.277916E-05 -0.132552E-05 -0.342029E-05 + Pulay + GGA : 0.141859E+00 -0.332515E-01 -0.198864E+01 + Van der Waals : 0.499342E-04 -0.148287E-04 0.585306E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.611420E-02 0.108165E-02 0.542693E-01 + atom # 408 + Hellmann-Feynman : -0.105691E+00 -0.609398E-01 0.144052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594251E-03 0.302117E-03 -0.966579E-03 + Hartree pot. SCF incomplete : -0.733561E-06 -0.752581E-06 0.368167E-05 + Pulay + GGA : 0.100336E+00 0.578419E-01 -0.144657E+02 + Van der Waals : -0.975659E-04 -0.105526E-04 0.885431E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.485861E-02 -0.280711E-02 0.271054E-01 + atom # 409 + Hellmann-Feynman : -0.145325E-01 0.745474E-01 -0.845002E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106460E-04 -0.219956E-04 -0.578414E-04 + Hartree pot. SCF incomplete : 0.305537E-07 0.112608E-07 -0.644939E-05 + Pulay + GGA : 0.146101E-01 -0.744826E-01 0.843408E-01 + Van der Waals : 0.139357E-04 -0.371524E-04 0.154205E-03 + ---------------------------------------------------------------- + Total forces( 409) : 0.810108E-04 0.568613E-05 -0.695226E-04 + atom # 410 + Hellmann-Feynman : -0.121474E+00 -0.701949E-01 -0.211595E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.994821E-06 -0.443291E-06 -0.151990E-02 + Hartree pot. SCF incomplete : -0.598617E-06 -0.468229E-07 -0.168097E-05 + Pulay + GGA : 0.117752E+00 0.680029E-01 0.180046E+00 + Van der Waals : -0.800815E-05 -0.503020E-05 -0.332054E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.373159E-02 -0.219757E-02 -0.363915E-01 + atom # 411 + Hellmann-Feynman : -0.416489E-02 -0.246058E-02 -0.655497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159295E-04 -0.830699E-05 -0.898292E-04 + Hartree pot. SCF incomplete : -0.576860E-06 -0.397049E-06 0.168354E-05 + Pulay + GGA : 0.314598E-02 0.185027E-02 0.618595E+00 + Van der Waals : -0.341534E-04 -0.197854E-04 -0.447353E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.106957E-02 -0.638805E-03 -0.374376E-01 + atom # 412 + Hellmann-Feynman : 0.288888E-01 0.883115E-01 0.496878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196404E-05 -0.383743E-05 0.108995E-03 + Hartree pot. SCF incomplete : -0.727035E-06 0.151613E-06 -0.362372E-05 + Pulay + GGA : -0.285872E-01 -0.880910E-01 -0.496288E+00 + Van der Waals : -0.841789E-05 -0.634116E-04 -0.405074E-03 + ---------------------------------------------------------------- + Total forces( 412) : 0.294373E-03 0.153374E-03 0.290157E-03 + atom # 413 + Hellmann-Feynman : 0.364664E-02 0.208461E-02 0.449632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346235E-05 0.244684E-05 0.202015E-03 + Hartree pot. SCF incomplete : -0.503996E-07 0.306587E-06 0.356195E-05 + Pulay + GGA : -0.354166E-02 -0.202227E-02 -0.449423E+00 + Van der Waals : 0.274628E-04 0.177407E-04 -0.258034E-03 + ---------------------------------------------------------------- + Total forces( 413) : 0.135856E-03 0.828361E-04 0.155948E-03 + atom # 414 + Hellmann-Feynman : 0.406722E-01 0.235386E-01 -0.503503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849884E-05 0.519178E-05 -0.134082E-03 + Hartree pot. SCF incomplete : -0.561479E-06 -0.130826E-07 0.105609E-05 + Pulay + GGA : -0.404662E-01 -0.234174E-01 0.503518E+00 + Van der Waals : 0.120639E-04 0.111090E-04 0.466928E-03 + ---------------------------------------------------------------- + Total forces( 414) : 0.226033E-03 0.137566E-03 0.348968E-03 + atom # 415 + Hellmann-Feynman : 0.258102E-01 -0.953940E-01 0.793157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139680E-04 0.633015E-05 0.335507E-03 + Hartree pot. SCF incomplete : 0.632668E-06 -0.135840E-04 -0.561933E-05 + Pulay + GGA : -0.274347E-01 0.948418E-01 -0.795766E+00 + Van der Waals : 0.954300E-04 0.750487E-04 0.477021E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.151453E-02 -0.484458E-03 -0.180252E-02 + atom # 416 + Hellmann-Feynman : -0.176534E-01 -0.101788E-01 -0.495541E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.900654E-05 0.491355E-05 -0.248244E-03 + Hartree pot. SCF incomplete : 0.411897E-06 0.234053E-05 0.602876E-05 + Pulay + GGA : 0.178896E-01 0.103111E-01 0.495347E+00 + Van der Waals : 0.181383E-04 0.208927E-04 0.258376E-03 + ---------------------------------------------------------------- + Total forces( 416) : 0.263742E-03 0.160398E-03 -0.178189E-03 + atom # 417 + Hellmann-Feynman : 0.573346E-01 0.331673E-01 0.792134E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135886E-04 0.787534E-05 -0.175202E-03 + Hartree pot. SCF incomplete : -0.212369E-05 -0.510737E-05 0.142641E-05 + Pulay + GGA : -0.576361E-01 -0.333421E-01 -0.796594E-01 + Van der Waals : -0.454769E-04 -0.132646E-04 0.239826E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.335526E-03 -0.185272E-03 -0.379971E-03 + atom # 418 + Hellmann-Feynman : 0.441996E+00 0.131340E-01 -0.145661E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159793E-02 -0.137569E-02 0.462797E-02 + Hartree pot. SCF incomplete : 0.109650E-05 -0.313634E-05 0.283022E-05 + Pulay + GGA : -0.451461E+00 -0.137570E-01 0.146415E+02 + Van der Waals : 0.732333E-02 0.105420E-02 -0.829669E-01 + ---------------------------------------------------------------- + Total forces( 418) : -0.542616E-03 -0.947600E-03 -0.293776E-02 + atom # 419 + Hellmann-Feynman : 0.889641E-01 0.512394E-01 0.349192E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.783635E-04 0.457220E-04 0.203992E-02 + Hartree pot. SCF incomplete : 0.427025E-06 0.138571E-04 -0.384568E-05 + Pulay + GGA : -0.913773E-01 -0.526478E-01 -0.356605E+00 + Van der Waals : -0.261038E-03 -0.137612E-03 0.238435E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.259538E-02 -0.148647E-02 -0.299290E-02 + atom # 420 + Hellmann-Feynman : 0.781668E+00 0.451047E+00 -0.120909E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.360361E-04 0.421807E-04 -0.480148E-02 + Hartree pot. SCF incomplete : -0.752706E-05 -0.162909E-04 -0.463492E-05 + Pulay + GGA : -0.785369E+00 -0.453193E+00 0.126044E+01 + Van der Waals : 0.104794E-02 0.639045E-03 -0.540925E-01 + ---------------------------------------------------------------- + Total forces( 420) : -0.262499E-02 -0.148139E-02 -0.754094E-02 + atom # 421 + Hellmann-Feynman : -0.146092E+00 0.844493E-01 0.195471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319304E-03 -0.203077E-03 0.485939E-02 + Hartree pot. SCF incomplete : -0.152677E-05 0.892067E-06 -0.601700E-05 + Pulay + GGA : 0.139766E+00 -0.807986E-01 -0.196595E+01 + Van der Waals : 0.502601E-04 -0.291243E-04 0.584933E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.595792E-02 0.341940E-02 0.521115E-01 + atom # 422 + Hellmann-Feynman : -0.866203E-01 0.500394E-01 0.146238E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463553E-03 -0.308524E-03 0.581100E-03 + Hartree pot. SCF incomplete : 0.414111E-06 -0.549494E-07 0.118778E-04 + Pulay + GGA : 0.828071E-01 -0.478408E-01 -0.146810E+02 + Van der Waals : -0.704272E-04 0.408170E-04 0.885916E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.341967E-02 0.193091E-02 0.320009E-01 + atom # 423 + Hellmann-Feynman : 0.662778E-02 -0.377644E-02 -0.622518E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.263401E-04 0.157435E-04 -0.654573E-04 + Hartree pot. SCF incomplete : 0.749932E-06 -0.621969E-06 -0.581065E-05 + Pulay + GGA : -0.653236E-02 0.372379E-02 0.620802E-01 + Van der Waals : 0.452671E-04 -0.258008E-04 0.156650E-03 + ---------------------------------------------------------------- + Total forces( 423) : 0.115091E-03 -0.633363E-04 -0.861749E-04 + atom # 424 + Hellmann-Feynman : -0.747283E-01 0.283705E-01 -0.186583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195574E-04 -0.597656E-05 -0.151791E-02 + Hartree pot. SCF incomplete : 0.460812E-06 0.133561E-05 -0.133394E-05 + Pulay + GGA : 0.713060E-01 -0.278156E-01 0.154989E+00 + Van der Waals : -0.364491E-05 -0.302580E-05 -0.331608E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.344503E-02 0.547283E-03 -0.364295E-01 + atom # 425 + Hellmann-Feynman : -0.790639E-01 0.455279E-01 -0.713283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640653E-06 0.488682E-06 -0.988113E-04 + Hartree pot. SCF incomplete : 0.361213E-06 -0.125735E-06 0.123230E-05 + Pulay + GGA : 0.761005E-01 -0.438456E-01 0.674479E+00 + Van der Waals : -0.159690E-04 0.878211E-05 -0.447391E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.297836E-02 0.169140E-02 -0.393489E-01 + atom # 426 + Hellmann-Feynman : 0.819785E-01 -0.473683E-01 0.516248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.900190E-05 0.526717E-05 0.120771E-03 + Hartree pot. SCF incomplete : -0.315049E-06 0.805429E-06 -0.307689E-05 + Pulay + GGA : -0.818701E-01 0.473102E-01 -0.515517E+00 + Van der Waals : -0.322946E-04 0.245564E-04 -0.440179E-03 + ---------------------------------------------------------------- + Total forces( 426) : 0.667788E-04 -0.274538E-04 0.408630E-03 + atom # 427 + Hellmann-Feynman : -0.298816E-01 0.180127E-01 0.493111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388237E-05 0.803048E-05 0.204390E-03 + Hartree pot. SCF incomplete : 0.193259E-06 0.123349E-05 0.171878E-05 + Pulay + GGA : 0.299672E-01 -0.179950E-01 -0.492869E+00 + Van der Waals : 0.550746E-04 -0.931815E-05 -0.187779E-03 + ---------------------------------------------------------------- + Total forces( 427) : 0.144728E-03 0.176141E-04 0.260709E-03 + atom # 428 + Hellmann-Feynman : -0.354308E-01 0.203478E-01 -0.525016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104046E-04 0.612837E-05 -0.141400E-03 + Hartree pot. SCF incomplete : -0.773730E-07 -0.952996E-07 0.725275E-06 + Pulay + GGA : 0.355646E-01 -0.204235E-01 0.525226E+00 + Van der Waals : 0.429619E-04 -0.185641E-04 0.486478E-03 + ---------------------------------------------------------------- + Total forces( 428) : 0.166294E-03 -0.882475E-04 0.555931E-03 + atom # 429 + Hellmann-Feynman : -0.427781E-01 0.245422E-01 0.812301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118845E-05 -0.822881E-06 0.261441E-03 + Hartree pot. SCF incomplete : -0.587119E-05 0.125928E-04 -0.394992E-05 + Pulay + GGA : 0.417156E-01 -0.239301E-01 -0.814212E+00 + Van der Waals : 0.173830E-03 -0.913919E-04 0.402461E-03 + ---------------------------------------------------------------- + Total forces( 429) : -0.893324E-03 0.532478E-03 -0.125124E-02 + atom # 430 + Hellmann-Feynman : 0.602335E-01 -0.130673E-01 -0.506934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144322E-04 -0.179833E-04 -0.244032E-03 + Hartree pot. SCF incomplete : 0.116508E-05 0.290785E-06 0.594863E-05 + Pulay + GGA : -0.602085E-01 0.132001E-01 0.507436E+00 + Van der Waals : -0.241288E-04 0.217497E-04 0.303536E-03 + ---------------------------------------------------------------- + Total forces( 430) : 0.164837E-04 0.136906E-03 0.566890E-03 + atom # 431 + Hellmann-Feynman : -0.382459E-01 0.220933E-01 0.132933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248100E-04 -0.150403E-04 -0.160304E-03 + Hartree pot. SCF incomplete : 0.322916E-05 -0.462337E-05 -0.448797E-05 + Pulay + GGA : 0.378784E-01 -0.218575E-01 -0.132628E+00 + Van der Waals : 0.565558E-04 -0.289872E-04 0.914475E-04 + ---------------------------------------------------------------- + Total forces( 431) : -0.282889E-03 0.187226E-03 0.231844E-03 + atom # 432 + Hellmann-Feynman : 0.101322E+01 -0.584576E+00 -0.136741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543464E-02 -0.309743E-02 0.580648E-02 + Hartree pot. SCF incomplete : -0.826542E-06 0.354346E-05 -0.197415E-05 + Pulay + GGA : -0.102612E+01 0.591998E+00 0.137481E+02 + Van der Waals : 0.978895E-02 -0.565592E-02 -0.794686E-01 + ---------------------------------------------------------------- + Total forces( 432) : 0.232846E-02 -0.132760E-02 0.345595E-03 + atom # 433 + Hellmann-Feynman : -0.269202E+00 -0.813095E-01 0.233371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115170E-03 -0.181714E-03 0.202728E-02 + Hartree pot. SCF incomplete : -0.306835E-05 -0.266421E-06 -0.395076E-05 + Pulay + GGA : 0.266642E+00 0.807683E-01 -0.242477E+00 + Van der Waals : 0.403785E-03 0.629262E-04 0.275915E-02 + ---------------------------------------------------------------- + Total forces( 433) : -0.227372E-02 -0.660250E-03 -0.432351E-02 + atom # 434 + Hellmann-Feynman : 0.730862E-01 -0.423529E-01 -0.249972E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130615E-02 -0.745088E-03 -0.128787E-01 + Hartree pot. SCF incomplete : -0.297312E-05 0.559078E-05 -0.299873E-05 + Pulay + GGA : -0.778267E-01 0.450927E-01 0.254463E+01 + Van der Waals : 0.322178E-02 -0.185566E-02 -0.426980E-01 + ---------------------------------------------------------------- + Total forces( 434) : -0.215540E-03 0.144585E-03 -0.106696E-01 + atom # 435 + Hellmann-Feynman : -0.205914E-01 0.831465E-01 0.190797E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353513E-03 -0.144091E-03 0.522830E-02 + Hartree pot. SCF incomplete : -0.466400E-06 -0.656612E-07 -0.504460E-05 + Pulay + GGA : 0.187022E-01 -0.798203E-01 -0.191823E+01 + Van der Waals : 0.332516E-04 -0.362225E-04 0.585761E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.150287E-02 0.314573E-02 0.535478E-01 + atom # 436 + Hellmann-Feynman : -0.562034E-01 0.143302E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487821E-03 -0.573390E-03 -0.119025E-02 + Hartree pot. SCF incomplete : -0.394120E-07 -0.149968E-05 0.516950E-05 + Pulay + GGA : 0.531782E-01 -0.137038E+00 -0.145134E+02 + Van der Waals : -0.807521E-04 0.752271E-04 0.885236E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.261823E-02 0.576393E-02 0.257627E-01 + atom # 437 + Hellmann-Feynman : 0.549502E-01 0.349482E-01 -0.180731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105345E-04 -0.709547E-05 -0.557738E-04 + Hartree pot. SCF incomplete : -0.919690E-06 -0.155754E-05 -0.635913E-05 + Pulay + GGA : -0.548484E-01 -0.349902E-01 0.180313E+00 + Van der Waals : 0.292807E-04 -0.142087E-04 0.239414E-03 + ---------------------------------------------------------------- + Total forces( 437) : 0.119607E-03 -0.648369E-04 -0.240669E-03 + atom # 438 + Hellmann-Feynman : -0.121356E-01 0.692902E-02 -0.161174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277091E-04 0.160431E-04 -0.150486E-02 + Hartree pot. SCF incomplete : 0.121792E-05 -0.106387E-05 -0.145608E-05 + Pulay + GGA : 0.116108E-01 -0.667073E-02 0.133899E+00 + Van der Waals : -0.458250E-05 0.245166E-05 -0.332551E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.555888E-03 0.275720E-03 -0.321069E-01 + atom # 439 + Hellmann-Feynman : -0.144127E-01 0.535290E-01 -0.655668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.221631E-04 0.159493E-04 -0.929883E-04 + Hartree pot. SCF incomplete : -0.329356E-06 -0.997581E-06 0.210750E-05 + Pulay + GGA : 0.139966E-01 -0.515872E-01 0.621664E+00 + Van der Waals : 0.757087E-05 0.250193E-05 -0.429442E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.431018E-03 0.195922E-02 -0.345250E-01 + atom # 440 + Hellmann-Feynman : 0.432563E-01 0.304961E-01 0.430620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320951E-05 -0.839611E-05 0.114600E-03 + Hartree pot. SCF incomplete : 0.199349E-06 0.602161E-07 -0.578185E-05 + Pulay + GGA : -0.432926E-01 -0.304959E-01 -0.430876E+00 + Van der Waals : 0.246896E-04 -0.385830E-04 -0.374348E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.146415E-04 -0.466587E-04 -0.521505E-03 + atom # 441 + Hellmann-Feynman : 0.312021E-01 -0.180692E-01 0.507717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120008E-04 -0.703545E-05 0.194436E-03 + Hartree pot. SCF incomplete : 0.882790E-06 -0.886362E-06 0.225456E-05 + Pulay + GGA : -0.311054E-01 0.180199E-01 -0.507825E+00 + Van der Waals : 0.573604E-04 -0.332579E-04 -0.242833E-03 + ---------------------------------------------------------------- + Total forces( 441) : 0.166898E-03 -0.904981E-04 -0.153455E-03 + atom # 442 + Hellmann-Feynman : 0.676775E-01 0.193509E-01 -0.485321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688180E-05 -0.137169E-04 -0.118399E-03 + Hartree pot. SCF incomplete : 0.888999E-07 -0.196440E-06 0.267248E-05 + Pulay + GGA : -0.675273E-01 -0.194917E-01 0.485006E+00 + Van der Waals : -0.137885E-04 -0.346185E-04 0.408004E-03 + ---------------------------------------------------------------- + Total forces( 442) : 0.129648E-03 -0.189321E-03 -0.234002E-04 + atom # 443 + Hellmann-Feynman : 0.469046E-01 -0.585917E-01 0.769735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101198E-04 0.193603E-04 0.254693E-03 + Hartree pot. SCF incomplete : 0.223780E-06 -0.300973E-04 -0.281024E-04 + Pulay + GGA : -0.469774E-01 0.585009E-01 -0.769720E+00 + Van der Waals : 0.143005E-04 0.891297E-05 0.320646E-03 + ---------------------------------------------------------------- + Total forces( 443) : -0.481050E-04 -0.926636E-04 0.562302E-03 + atom # 444 + Hellmann-Feynman : -0.103305E-01 0.589120E-02 -0.503290E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135529E-04 0.696696E-05 -0.224538E-03 + Hartree pot. SCF incomplete : 0.452173E-06 -0.236194E-05 0.590425E-05 + Pulay + GGA : 0.100928E-01 -0.574000E-02 0.502863E+00 + Van der Waals : 0.921888E-04 -0.485211E-04 0.287426E-03 + ---------------------------------------------------------------- + Total forces( 444) : -0.158571E-03 0.107289E-03 -0.357946E-03 + atom # 445 + Hellmann-Feynman : 0.343792E-01 0.764471E-02 0.169452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123702E-04 0.108038E-04 -0.180474E-03 + Hartree pot. SCF incomplete : -0.713633E-05 0.686358E-05 0.664358E-05 + Pulay + GGA : -0.348197E-01 -0.730504E-02 -0.169754E+00 + Van der Waals : 0.507510E-04 -0.129813E-04 0.199818E-03 + ---------------------------------------------------------------- + Total forces( 445) : -0.409288E-03 0.344361E-03 -0.275772E-03 + atom # 446 + Hellmann-Feynman : 0.114339E+00 -0.769768E-01 -0.142045E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140755E-02 0.794702E-03 0.913601E-02 + Hartree pot. SCF incomplete : 0.279951E-06 0.534431E-05 -0.263941E-05 + Pulay + GGA : -0.115391E+00 0.756629E-01 0.142829E+02 + Van der Waals : 0.482047E-03 -0.505723E-03 -0.878087E-01 + ---------------------------------------------------------------- + Total forces( 446) : 0.837294E-03 -0.101964E-02 -0.277522E-03 + atom # 447 + Hellmann-Feynman : 0.160121E+00 -0.925421E-01 0.221164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236431E-03 0.137237E-03 0.175749E-02 + Hartree pot. SCF incomplete : 0.463066E-06 -0.131905E-04 -0.272598E-05 + Pulay + GGA : -0.159359E+00 0.921372E-01 -0.223954E+00 + Van der Waals : -0.981914E-04 0.598293E-04 0.265866E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.427652E-03 -0.221032E-03 0.162323E-02 + atom # 448 + Hellmann-Feynman : 0.154872E+00 -0.200863E+00 -0.197956E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201324E-02 0.523820E-03 -0.844842E-02 + Hartree pot. SCF incomplete : -0.318771E-05 -0.127434E-04 0.784125E-05 + Pulay + GGA : -0.156379E+00 0.199624E+00 0.204639E+01 + Van der Waals : 0.423751E-03 -0.576735E-04 -0.571434E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.926468E-03 -0.785549E-03 0.125013E-02 + atom # 449 + Hellmann-Feynman : 0.560572E-01 0.325361E-01 0.201128E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129339E-03 0.559815E-04 0.539308E-02 + Hartree pot. SCF incomplete : 0.104400E-05 0.813636E-06 -0.204387E-05 + Pulay + GGA : -0.539960E-01 -0.313503E-01 -0.201667E+01 + Van der Waals : 0.228112E-04 -0.321298E-04 0.586224E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.221446E-02 0.121044E-02 0.586182E-01 + atom # 450 + Hellmann-Feynman : -0.839753E-01 0.137496E+00 0.142210E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200702E-03 -0.327746E-03 -0.269097E-02 + Hartree pot. SCF incomplete : 0.268005E-06 0.275825E-05 0.454252E-06 + Pulay + GGA : 0.806541E-01 -0.133201E+00 -0.142921E+02 + Van der Waals : -0.489516E-04 0.514177E-04 0.884608E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.316911E-02 0.402164E-02 0.145998E-01 + atom # 451 + Hellmann-Feynman : 0.526610E-01 0.304082E-01 -0.168140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407676E-05 0.329741E-05 -0.417922E-04 + Hartree pot. SCF incomplete : -0.399436E-06 -0.204646E-06 -0.552720E-05 + Pulay + GGA : -0.524939E-01 -0.303095E-01 0.167707E+00 + Van der Waals : -0.112938E-04 -0.756954E-05 0.203541E-03 + ---------------------------------------------------------------- + Total forces( 451) : 0.159433E-03 0.942461E-04 -0.276160E-03 + atom # 452 + Hellmann-Feynman : 0.827192E-02 0.567062E-01 -0.240358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192830E-04 -0.193641E-05 -0.148852E-02 + Hartree pot. SCF incomplete : -0.437672E-06 0.126124E-06 -0.175578E-05 + Pulay + GGA : -0.844744E-02 -0.540854E-01 0.210290E+00 + Van der Waals : 0.922122E-05 -0.163254E-05 -0.334471E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.147455E-03 0.261733E-02 -0.349030E-01 + atom # 453 + Hellmann-Feynman : 0.268849E-01 0.158767E-01 -0.647043E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.636694E-06 0.393496E-05 -0.932536E-04 + Hartree pot. SCF incomplete : 0.820164E-07 0.892471E-06 0.263680E-05 + Pulay + GGA : -0.260222E-01 -0.153755E-01 0.615907E+00 + Van der Waals : 0.231888E-04 0.131807E-04 -0.428228E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.886560E-03 0.519208E-03 -0.316544E-01 + atom # 454 + Hellmann-Feynman : 0.547901E-01 0.316935E-01 0.413072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152586E-04 0.857055E-05 0.634307E-04 + Hartree pot. SCF incomplete : -0.197603E-05 0.494263E-08 -0.509825E-05 + Pulay + GGA : -0.547921E-01 -0.316755E-01 -0.413771E+00 + Van der Waals : -0.170993E-04 -0.174293E-04 -0.359069E-03 + ---------------------------------------------------------------- + Total forces( 454) : -0.579645E-05 0.907548E-05 -0.999962E-03 + atom # 455 + Hellmann-Feynman : 0.368709E-01 0.213729E-01 0.463222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163133E-04 -0.116104E-05 0.185200E-03 + Hartree pot. SCF incomplete : 0.256576E-06 0.699365E-07 0.306494E-05 + Pulay + GGA : -0.367931E-01 -0.213422E-01 -0.463751E+00 + Van der Waals : 0.198318E-04 -0.296041E-04 -0.239395E-03 + ---------------------------------------------------------------- + Total forces( 455) : 0.114188E-03 0.168877E-07 -0.580657E-03 + atom # 456 + Hellmann-Feynman : 0.580370E-01 -0.368292E-01 -0.414618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244908E-05 -0.160500E-05 -0.118378E-03 + Hartree pot. SCF incomplete : -0.140841E-06 -0.289651E-06 0.353330E-05 + Pulay + GGA : -0.579172E-01 0.367850E-01 0.413745E+00 + Van der Waals : -0.534703E-05 0.175804E-04 0.359885E-03 + ---------------------------------------------------------------- + Total forces( 456) : 0.116743E-03 -0.285209E-04 -0.628615E-03 + atom # 457 + Hellmann-Feynman : -0.305429E-02 -0.179836E-02 0.578046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180563E-04 0.107598E-04 0.370474E-03 + Hartree pot. SCF incomplete : 0.154646E-04 0.124988E-04 0.255460E-04 + Pulay + GGA : 0.276385E-02 0.163073E-02 -0.579170E+00 + Van der Waals : 0.257664E-05 0.101216E-05 0.284163E-03 + ---------------------------------------------------------------- + Total forces( 457) : -0.254340E-03 -0.143350E-03 -0.444612E-03 + atom # 458 + Hellmann-Feynman : 0.219230E-01 0.167389E-01 -0.418718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.288423E-06 -0.160390E-04 -0.229793E-03 + Hartree pot. SCF incomplete : 0.849022E-06 0.213762E-05 0.112928E-04 + Pulay + GGA : -0.220657E-01 -0.166375E-01 0.417826E+00 + Van der Waals : 0.227587E-04 -0.244399E-05 0.158393E-03 + ---------------------------------------------------------------- + Total forces( 458) : -0.119363E-03 0.849658E-04 -0.952008E-03 + atom # 459 + Hellmann-Feynman : 0.291461E-01 -0.159865E-01 0.209756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170265E-04 0.116469E-04 -0.155736E-03 + Hartree pot. SCF incomplete : 0.823864E-07 -0.417227E-05 -0.159103E-04 + Pulay + GGA : -0.293062E-01 0.158598E-01 -0.209738E+00 + Van der Waals : -0.305557E-04 0.264925E-04 -0.205448E-04 + ---------------------------------------------------------------- + Total forces( 459) : -0.173588E-03 -0.927692E-04 -0.174065E-03 + atom # 460 + Hellmann-Feynman : 0.112312E+00 0.648522E-01 -0.142440E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.203702E-03 0.158966E-03 0.628700E-02 + Hartree pot. SCF incomplete : 0.727760E-05 0.988183E-06 0.136514E-04 + Pulay + GGA : -0.112930E+00 -0.651673E-01 0.143254E+02 + Van der Waals : 0.970841E-04 -0.196752E-05 -0.885882E-01 + ---------------------------------------------------------------- + Total forces( 460) : -0.309820E-03 -0.157131E-03 -0.866426E-03 + atom # 461 + Hellmann-Feynman : 0.596211E-01 -0.341272E-01 0.244163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.929204E-05 -0.501781E-04 0.204035E-02 + Hartree pot. SCF incomplete : 0.131054E-04 0.362668E-04 -0.358865E-05 + Pulay + GGA : -0.596454E-01 0.338312E-01 -0.249347E+00 + Van der Waals : -0.137279E-03 0.724269E-04 0.275563E-02 + ---------------------------------------------------------------- + Total forces( 461) : -0.139227E-03 -0.237446E-03 -0.391758E-03 + atom # 462 + Hellmann-Feynman : 0.126315E-02 0.205536E-01 -0.189666E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.837960E-03 0.376241E-03 -0.660362E-02 + Hartree pot. SCF incomplete : -0.832758E-06 0.233253E-04 -0.249330E-04 + Pulay + GGA : -0.246697E-02 -0.217328E-01 0.196164E+01 + Van der Waals : -0.794122E-04 0.158393E-03 -0.581594E-01 + ---------------------------------------------------------------- + Total forces( 462) : -0.446108E-03 -0.621242E-03 0.188193E-03 + atom # 463 + Hellmann-Feynman : 0.616320E-01 -0.591261E-01 0.190805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.682735E-04 0.349670E-03 0.522822E-02 + Hartree pot. SCF incomplete : -0.729747E-06 0.369420E-07 -0.507084E-05 + Pulay + GGA : -0.596921E-01 0.558245E-01 -0.191831E+01 + Van der Waals : 0.255173E-04 -0.210174E-04 0.585782E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.203294E-02 -0.297288E-02 0.535503E-01 + atom # 464 + Hellmann-Feynman : 0.769299E-01 -0.141285E+00 0.142211E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147927E-03 0.276133E-03 -0.269116E-02 + Hartree pot. SCF incomplete : 0.202882E-05 -0.151195E-05 0.109271E-05 + Pulay + GGA : -0.748723E-01 0.136258E+00 -0.142923E+02 + Van der Waals : -0.163218E-04 -0.298011E-05 0.884603E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.189533E-02 -0.475501E-02 0.146087E-01 + atom # 465 + Hellmann-Feynman : 0.578588E-01 0.301100E-01 -0.180614E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119963E-04 -0.418852E-05 -0.556269E-04 + Hartree pot. SCF incomplete : -0.100884E-05 0.127456E-06 -0.739805E-05 + Pulay + GGA : -0.578482E-01 -0.300003E-01 0.180200E+00 + Van der Waals : 0.276937E-05 0.342646E-04 0.238360E-03 + ---------------------------------------------------------------- + Total forces( 465) : 0.432834E-06 0.139980E-03 -0.238292E-03 + atom # 466 + Hellmann-Feynman : 0.532073E-01 -0.210770E-01 -0.240502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.786225E-05 0.179567E-04 -0.148842E-02 + Hartree pot. SCF incomplete : 0.447712E-06 -0.499179E-06 -0.229576E-05 + Pulay + GGA : -0.509905E-01 0.195544E-01 0.210431E+00 + Van der Waals : 0.351103E-05 0.875874E-05 -0.334563E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.222859E-02 -0.149630E-02 -0.349079E-01 + atom # 467 + Hellmann-Feynman : 0.271830E-01 0.153718E-01 -0.647169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.297144E-05 0.196260E-06 -0.931298E-04 + Hartree pot. SCF incomplete : 0.624372E-06 -0.109021E-06 0.324520E-05 + Pulay + GGA : -0.262930E-01 -0.149116E-01 0.616027E+00 + Van der Waals : 0.229303E-04 0.140232E-04 -0.428963E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.916450E-03 0.474344E-03 -0.316601E-01 + atom # 468 + Hellmann-Feynman : 0.480905E-01 0.222613E-01 0.430604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.839915E-05 0.199133E-05 0.115148E-03 + Hartree pot. SCF incomplete : -0.124642E-05 -0.210671E-06 -0.410413E-05 + Pulay + GGA : -0.481215E-01 -0.222723E-01 -0.430854E+00 + Van der Waals : -0.209421E-04 0.337373E-04 -0.382598E-03 + ---------------------------------------------------------------- + Total forces( 468) : -0.616398E-04 0.245766E-04 -0.521087E-03 + atom # 469 + Hellmann-Feynman : 0.369339E-01 0.213448E-01 0.463231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.703202E-05 0.154022E-04 0.185289E-03 + Hartree pot. SCF incomplete : 0.641826E-06 -0.507896E-06 0.296277E-05 + Pulay + GGA : -0.368782E-01 -0.212811E-01 -0.463756E+00 + Van der Waals : -0.137704E-04 0.300748E-04 -0.241484E-03 + ---------------------------------------------------------------- + Total forces( 469) : 0.496086E-04 0.108613E-03 -0.578220E-03 + atom # 470 + Hellmann-Feynman : -0.292559E-02 0.687378E-01 -0.414680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195227E-06 0.288209E-05 -0.117695E-03 + Hartree pot. SCF incomplete : 0.116967E-06 -0.408440E-06 0.398755E-05 + Pulay + GGA : 0.293332E-02 -0.685954E-01 0.413809E+00 + Van der Waals : 0.158978E-04 -0.162709E-04 0.355954E-03 + ---------------------------------------------------------------- + Total forces( 470) : 0.239458E-04 0.128585E-03 -0.629080E-03 + atom # 471 + Hellmann-Feynman : -0.272472E-01 0.698802E-01 0.769725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214673E-04 -0.714673E-06 0.253138E-03 + Hartree pot. SCF incomplete : -0.347399E-04 0.104270E-04 -0.242805E-04 + Pulay + GGA : 0.271259E-01 -0.698421E-01 -0.769732E+00 + Van der Waals : 0.177364E-04 -0.180463E-04 0.323441E-03 + ---------------------------------------------------------------- + Total forces( 471) : -0.116827E-03 0.297549E-04 0.545242E-03 + atom # 472 + Hellmann-Feynman : 0.254731E-01 0.107248E-01 -0.418657E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130627E-04 0.653327E-05 -0.230121E-03 + Hartree pot. SCF incomplete : 0.471137E-05 -0.116111E-05 0.742386E-05 + Pulay + GGA : -0.254741E-01 -0.108609E-01 0.417770E+00 + Van der Waals : 0.968084E-05 0.632547E-05 0.156482E-03 + ---------------------------------------------------------------- + Total forces( 472) : 0.344278E-06 -0.124400E-03 -0.953076E-03 + atom # 473 + Hellmann-Feynman : 0.683270E-03 0.332488E-01 0.209800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193919E-04 0.707315E-05 -0.156158E-03 + Hartree pot. SCF incomplete : 0.877085E-07 0.214771E-05 -0.161743E-04 + Pulay + GGA : -0.898714E-03 -0.332923E-01 -0.209792E+00 + Van der Waals : 0.153508E-04 -0.553871E-04 -0.169628E-04 + ---------------------------------------------------------------- + Total forces( 473) : -0.180614E-03 -0.896532E-04 -0.181505E-03 + atom # 474 + Hellmann-Feynman : -0.955777E-02 0.137408E+00 -0.142050E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136993E-02 0.903432E-03 0.916604E-02 + Hartree pot. SCF incomplete : 0.431666E-05 -0.522514E-05 -0.970748E-05 + Pulay + GGA : 0.783780E-02 -0.137644E+00 0.142834E+02 + Van der Waals : -0.146461E-03 0.613582E-03 -0.877841E-01 + ---------------------------------------------------------------- + Total forces( 474) : -0.492193E-03 0.127539E-02 -0.275828E-03 + atom # 475 + Hellmann-Feynman : 0.356295E-03 0.684623E-01 0.244210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.403896E-04 0.330063E-04 0.203869E-02 + Hartree pot. SCF incomplete : 0.366476E-04 -0.162955E-05 -0.202924E-05 + Pulay + GGA : -0.616758E-03 -0.683228E-01 -0.249398E+00 + Van der Waals : -0.218696E-04 -0.164037E-03 0.276363E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.286074E-03 0.679410E-05 -0.388268E-03 + atom # 476 + Hellmann-Feynman : 0.186110E-01 -0.953523E-02 -0.189674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.727551E-03 0.558573E-03 -0.659940E-02 + Hartree pot. SCF incomplete : 0.133945E-04 -0.125438E-04 -0.276187E-04 + Pulay + GGA : -0.201750E-01 0.900444E-02 0.196171E+01 + Van der Waals : 0.427415E-04 -0.643101E-04 -0.581595E-01 + ---------------------------------------------------------------- + Total forces( 476) : -0.780285E-03 -0.490656E-04 0.192534E-03 + atom # 477 + Hellmann-Feynman : 0.152585E-05 -0.168511E+00 0.195486E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158564E-07 0.349300E-03 0.485915E-02 + Hartree pot. SCF incomplete : 0.904331E-08 -0.220791E-05 -0.627742E-05 + Pulay + GGA : -0.105132E-05 0.161205E+00 -0.196609E+01 + Van der Waals : 0.397729E-04 -0.101581E-04 0.584964E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.402723E-04 -0.696840E-02 0.521185E-01 + atom # 478 + Hellmann-Feynman : 0.959160E-01 -0.120156E+00 0.144518E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217814E-03 0.647784E-03 -0.119022E-02 + Hartree pot. SCF incomplete : -0.121915E-05 0.476483E-06 0.539579E-05 + Pulay + GGA : -0.920066E-01 0.114398E+00 -0.145134E+02 + Van der Waals : -0.116408E-04 -0.406163E-04 0.885225E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.367880E-02 -0.514962E-02 0.257608E-01 + atom # 479 + Hellmann-Feynman : 0.171532E-04 0.773663E-02 -0.623489E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843179E-08 -0.293413E-04 -0.653795E-04 + Hartree pot. SCF incomplete : -0.112208E-07 0.104064E-05 -0.696864E-05 + Pulay + GGA : -0.173623E-04 -0.762793E-02 0.621834E-01 + Van der Waals : -0.187430E-07 0.521085E-04 0.153118E-03 + ---------------------------------------------------------------- + Total forces( 479) : -0.230648E-06 0.132511E-03 -0.847538E-04 + atom # 480 + Hellmann-Feynman : -0.675328E-05 -0.139483E-01 -0.161301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299987E-10 -0.318071E-04 -0.150475E-02 + Hartree pot. SCF incomplete : 0.113599E-07 0.159932E-05 -0.244658E-05 + Pulay + GGA : 0.650582E-05 0.133023E-01 0.134021E+00 + Van der Waals : 0.544891E-07 -0.353154E-05 -0.332574E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.181646E-06 -0.679767E-03 -0.321128E-01 + atom # 481 + Hellmann-Feynman : 0.391857E-01 -0.392077E-01 -0.655714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201852E-05 -0.254706E-04 -0.922821E-04 + Hartree pot. SCF incomplete : -0.653148E-06 -0.148270E-06 0.272368E-05 + Pulay + GGA : -0.376901E-01 0.378402E-01 0.621706E+00 + Van der Waals : 0.611871E-05 0.653578E-05 -0.430456E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.150305E-02 -0.138659E-02 -0.345283E-01 + atom # 482 + Hellmann-Feynman : -0.212540E-05 0.947375E-01 0.516274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.559004E-08 -0.957369E-05 0.121390E-03 + Hartree pot. SCF incomplete : 0.195300E-07 -0.155733E-05 -0.144281E-05 + Pulay + GGA : 0.162625E-05 -0.946108E-01 -0.515536E+00 + Van der Waals : -0.204431E-06 -0.365556E-04 -0.445978E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.689649E-06 0.790901E-04 0.412302E-03 + atom # 483 + Hellmann-Feynman : -0.106707E-04 0.361226E-01 0.507613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154614E-07 0.146736E-04 0.194449E-03 + Hartree pot. SCF incomplete : -0.234980E-07 0.176250E-05 0.226576E-05 + Pulay + GGA : 0.110192E-04 -0.360079E-01 -0.507714E+00 + Van der Waals : -0.173945E-06 0.662757E-04 -0.244305E-03 + ---------------------------------------------------------------- + Total forces( 483) : 0.135589E-06 0.197461E-03 -0.148709E-03 + atom # 484 + Hellmann-Feynman : 0.507558E-01 0.489759E-01 -0.485350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146616E-04 0.129112E-05 -0.117642E-03 + Hartree pot. SCF incomplete : 0.832300E-06 0.983263E-06 0.274022E-05 + Pulay + GGA : -0.508126E-01 -0.487669E-01 0.485043E+00 + Van der Waals : -0.349088E-04 0.866826E-06 0.400632E-03 + ---------------------------------------------------------------- + Total forces( 484) : -0.105521E-03 0.212140E-03 -0.214800E-04 + atom # 485 + Hellmann-Feynman : -0.327838E-05 -0.492814E-01 0.812225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146808E-07 0.491957E-05 0.262074E-03 + Hartree pot. SCF incomplete : -0.330289E-07 -0.171987E-04 0.115378E-06 + Pulay + GGA : 0.428722E-05 0.480870E-01 -0.814146E+00 + Van der Waals : 0.131297E-05 0.195849E-03 0.385984E-03 + ---------------------------------------------------------------- + Total forces( 485) : 0.230346E-05 -0.101087E-02 -0.127293E-02 + atom # 486 + Hellmann-Feynman : -0.177501E-04 -0.118559E-01 -0.503299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.924223E-08 -0.148565E-04 -0.224409E-03 + Hartree pot. SCF incomplete : -0.289050E-07 0.301367E-05 -0.226317E-06 + Pulay + GGA : 0.166130E-04 0.115897E-01 0.502881E+00 + Van der Waals : 0.189619E-06 0.970724E-04 0.282936E-03 + ---------------------------------------------------------------- + Total forces( 486) : -0.967143E-06 -0.181039E-03 -0.359267E-03 + atom # 487 + Hellmann-Feynman : 0.238600E-01 0.260405E-01 0.169430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355389E-05 -0.152267E-04 -0.179576E-03 + Hartree pot. SCF incomplete : 0.608529E-05 -0.750623E-05 0.804560E-05 + Pulay + GGA : -0.238126E-01 -0.265809E-01 -0.169730E+00 + Van der Waals : 0.181221E-04 0.532409E-04 0.195259E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.751748E-04 -0.509916E-03 -0.276100E-03 + atom # 488 + Hellmann-Feynman : -0.374623E-03 0.117047E+01 -0.136722E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.406100E-05 0.639676E-02 0.583818E-02 + Hartree pot. SCF incomplete : 0.161129E-06 -0.274196E-05 -0.996226E-05 + Pulay + GGA : 0.439757E-03 -0.118540E+01 0.137462E+02 + Van der Waals : -0.621890E-04 0.112851E-01 -0.793238E-01 + ---------------------------------------------------------------- + Total forces( 488) : -0.954637E-06 0.275020E-02 0.464287E-03 + atom # 489 + Hellmann-Feynman : 0.143378E-04 0.184852E+00 0.221413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285231E-07 -0.273276E-03 0.175943E-02 + Hartree pot. SCF incomplete : -0.255274E-07 0.140944E-04 0.640867E-06 + Pulay + GGA : -0.156531E-04 -0.183933E+00 -0.224248E+00 + Van der Waals : 0.141381E-05 -0.151699E-03 0.270129E-02 + ---------------------------------------------------------------- + Total forces( 489) : 0.444273E-07 0.508143E-03 0.162715E-02 + atom # 490 + Hellmann-Feynman : -0.964786E-01 0.234303E+00 -0.197924E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147716E-02 0.150430E-02 -0.848362E-02 + Hartree pot. SCF incomplete : -0.154214E-04 0.198715E-05 0.437762E-05 + Pulay + GGA : 0.946272E-01 -0.235015E+00 0.204617E+01 + Van der Waals : 0.137276E-03 0.426745E-03 -0.571696E-01 + ---------------------------------------------------------------- + Total forces( 490) : -0.252381E-03 0.122095E-02 0.128214E-02 + atom # 491 + Hellmann-Feynman : -0.108824E+00 -0.626500E-01 0.196810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106140E-03 0.423103E-04 0.458410E-02 + Hartree pot. SCF incomplete : 0.134784E-05 0.428295E-06 -0.779141E-05 + Pulay + GGA : 0.106414E+00 0.612574E-01 -0.197885E+01 + Van der Waals : 0.636460E-04 -0.943089E-05 0.584580E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.223840E-02 -0.135928E-02 0.522827E-01 + atom # 492 + Hellmann-Feynman : -0.322469E-04 -0.999665E-01 0.146235E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841351E-08 0.494254E-03 0.580792E-03 + Hartree pot. SCF incomplete : -0.120803E-08 0.654400E-06 0.116381E-04 + Pulay + GGA : 0.314768E-04 0.955558E-01 -0.146807E+02 + Van der Waals : -0.377153E-04 -0.139783E-04 0.885911E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.384781E-04 -0.392977E-02 0.319908E-01 + atom # 493 + Hellmann-Feynman : -0.139062E+00 -0.803292E-01 -0.263285E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.305356E-04 -0.167735E-04 -0.981232E-04 + Hartree pot. SCF incomplete : 0.158877E-06 0.400427E-06 -0.749318E-05 + Pulay + GGA : 0.139003E+00 0.802933E-01 0.262449E-01 + Van der Waals : 0.111634E-03 0.658513E-04 0.206219E-03 + ---------------------------------------------------------------- + Total forces( 493) : 0.224003E-04 0.136298E-04 0.169726E-04 + atom # 494 + Hellmann-Feynman : -0.128127E-01 -0.790073E-01 -0.186459E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150201E-04 -0.137995E-04 -0.151774E-02 + Hartree pot. SCF incomplete : 0.120710E-05 0.181647E-06 -0.191028E-05 + Pulay + GGA : 0.116157E-01 0.756997E-01 0.154870E+00 + Van der Waals : -0.417730E-05 -0.243398E-05 -0.331664E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.121508E-02 -0.332361E-02 -0.364250E-01 + atom # 495 + Hellmann-Feynman : -0.125237E-04 -0.912397E-01 -0.713349E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128842E-08 0.170669E-05 -0.984074E-04 + Hartree pot. SCF incomplete : -0.400122E-07 0.501586E-06 0.164901E-05 + Pulay + GGA : 0.113802E-04 0.878019E-01 0.674541E+00 + Van der Waals : -0.175001E-06 -0.184303E-04 -0.448429E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.135981E-05 -0.345403E-02 -0.393536E-01 + atom # 496 + Hellmann-Feynman : -0.294416E-02 -0.166651E-02 0.538594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.880187E-05 -0.467037E-05 0.112236E-03 + Hartree pot. SCF incomplete : 0.127161E-05 -0.298386E-06 -0.190631E-05 + Pulay + GGA : 0.306167E-02 0.173737E-02 -0.537304E+00 + Van der Waals : 0.212805E-04 0.216526E-04 -0.360312E-03 + ---------------------------------------------------------------- + Total forces( 496) : 0.131262E-03 0.875442E-04 0.104011E-02 + atom # 497 + Hellmann-Feynman : 0.616680E-03 -0.349111E-01 0.493079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.856323E-05 0.481775E-06 0.204554E-03 + Hartree pot. SCF incomplete : 0.859661E-06 -0.223728E-07 0.208755E-05 + Pulay + GGA : -0.559721E-03 0.349790E-01 -0.492835E+00 + Van der Waals : 0.148682E-04 0.536263E-04 -0.191432E-03 + ---------------------------------------------------------------- + Total forces( 497) : 0.812501E-04 0.121938E-03 0.258862E-03 + atom # 498 + Hellmann-Feynman : -0.990979E-05 -0.407512E-01 -0.525056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209888E-08 -0.114205E-04 -0.141323E-03 + Hartree pot. SCF incomplete : -0.329534E-07 0.475562E-06 0.984513E-06 + Pulay + GGA : 0.924920E-05 0.409069E-01 0.525268E+00 + Van der Waals : 0.101663E-06 0.545656E-04 0.485221E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.589777E-06 0.199327E-03 0.556062E-03 + atom # 499 + Hellmann-Feynman : -0.178064E+00 -0.102837E+00 0.673938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681504E-07 0.244383E-05 0.354987E-03 + Hartree pot. SCF incomplete : -0.128194E-05 -0.385807E-05 -0.983679E-05 + Pulay + GGA : 0.176963E+00 0.102191E+00 -0.676853E+00 + Van der Waals : 0.143334E-03 0.106164E-03 0.243035E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.959031E-03 -0.541052E-03 -0.232697E-02 + atom # 500 + Hellmann-Feynman : 0.187698E-01 0.586603E-01 -0.506947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.792826E-05 0.218201E-04 -0.243577E-03 + Hartree pot. SCF incomplete : 0.121796E-05 0.348707E-05 0.225769E-05 + Pulay + GGA : -0.186452E-01 -0.587136E-01 0.507460E+00 + Van der Waals : -0.210489E-05 -0.158912E-04 0.301446E-03 + ---------------------------------------------------------------- + Total forces( 500) : 0.115841E-03 -0.438445E-04 0.572861E-03 + atom # 501 + Hellmann-Feynman : 0.320439E-05 -0.440411E-01 0.132901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.230423E-07 0.300324E-04 -0.159466E-03 + Hartree pot. SCF incomplete : 0.128887E-08 0.919124E-05 -0.551214E-05 + Pulay + GGA : -0.225949E-05 0.436030E-01 -0.132586E+00 + Van der Waals : 0.359413E-06 0.813069E-04 0.840091E-04 + ---------------------------------------------------------------- + Total forces( 501) : 0.128256E-05 -0.317634E-03 0.234486E-03 + atom # 502 + Hellmann-Feynman : 0.462823E+01 0.267212E+01 -0.533033E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102325E-01 -0.587399E-02 0.171440E-01 + Hartree pot. SCF incomplete : 0.898865E-05 0.951728E-05 0.678127E-05 + Pulay + GGA : -0.462755E+01 -0.267160E+01 0.537233E+01 + Van der Waals : 0.243588E-03 0.145063E-05 -0.861863E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.930238E-02 -0.534498E-02 -0.270292E-01 + atom # 503 + Hellmann-Feynman : -0.205113E+00 -0.192560E+00 0.233320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214562E-03 -0.552010E-05 0.203145E-02 + Hartree pot. SCF incomplete : 0.231403E-05 -0.674775E-05 -0.219540E-05 + Pulay + GGA : 0.203368E+00 0.190632E+00 -0.242454E+00 + Van der Waals : 0.224180E-03 0.334462E-03 0.276887E-02 + ---------------------------------------------------------------- + Total forces( 503) : -0.173303E-02 -0.160628E-02 -0.433587E-02 + atom # 504 + Hellmann-Feynman : 0.145738E-03 0.844108E-01 -0.249996E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914730E-06 0.157450E-02 -0.129107E-01 + Hartree pot. SCF incomplete : 0.753933E-07 -0.106870E-04 -0.595577E-05 + Pulay + GGA : -0.112135E-03 -0.899614E-01 0.254490E+01 + Van der Waals : -0.317827E-04 0.377098E-02 -0.426880E-01 + ---------------------------------------------------------------- + Total forces( 504) : 0.981190E-06 -0.215741E-03 -0.106590E-01 + atom # 505 + Hellmann-Feynman : -0.686727E-03 0.893863E-03 -0.680992E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.259769E-05 0.544042E-04 0.758739E-02 + Hartree pot. SCF incomplete : 0.212806E-08 -0.173376E-06 -0.209038E-04 + Pulay + GGA : 0.684293E-03 -0.882816E-03 0.698934E+01 + Van der Waals : 0.607350E-05 0.873029E-05 -0.951687E-01 + ---------------------------------------------------------------- + Total forces( 505) : 0.104350E-05 0.740077E-04 0.918182E-01 + atom # 506 + Hellmann-Feynman : -0.292080E-03 -0.253026E-03 0.989714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165212E-04 0.238604E-04 -0.527279E+00 + Hartree pot. SCF incomplete : -0.187521E-08 -0.282277E-07 -0.209885E-04 + Pulay + GGA : 0.271962E-03 0.277149E-03 -0.936104E+01 + Van der Waals : 0.244503E-06 0.647164E-07 -0.139392E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.335381E-05 0.480199E-04 -0.513811E-02 + atom # 507 + Hellmann-Feynman : -0.137570E-04 -0.729658E-04 0.136439E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.564096E-05 -0.348819E-04 -0.428649E-01 + Hartree pot. SCF incomplete : -0.431860E-07 0.357733E-07 0.206286E-04 + Pulay + GGA : 0.198624E-04 0.140177E-03 -0.137082E+01 + Van der Waals : -0.990942E-07 -0.147622E-05 -0.281482E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.116041E-04 0.308885E-04 -0.774290E-01 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 94.029 s, Wall clock time: 94.015 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116922900E+08 eV + | Total energy corrected : -0.228525116970244E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525117017588E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.688415334157062E-07 -0.232525820048274E-04 0.200849048455110E-04 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 -0.111124334869903E-05 -0.143876748086327E-03 0.104388846952563E-02 + | 7 -0.459393431765693E-06 0.757226192763821E-05 0.290936324234829E-03 + | 8 -0.166993286016044E-03 -0.883255745425402E-04 0.555511442295359E-03 + | 9 0.253748889906103E-05 0.113197958996738E-02 -0.232447908826223E-02 + | 10 0.216115204104113E-05 0.142986277113881E-04 0.124580192332618E-02 + | 11 0.286715428044395E-03 0.185063781295617E-03 0.232409313787562E-03 + | 12 -0.173887921138995E-06 0.107262697892150E-01 -0.270282340758224E-01 + | 13 0.676866960153634E-06 0.270569903806903E-04 -0.737123740889418E-02 + | 14 0.212321911576071E-03 0.143080041521547E-03 -0.106763780535297E-01 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 0.376085956214439E-04 -0.705734379113636E-04 -0.682609473490389E-04 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 0.200188653210178E-04 -0.319331255284900E-03 0.291370607123170E-03 + | 21 0.661544964117531E-04 -0.122900557536476E-03 0.259579642225198E-03 + | 22 -0.734601813464229E-06 -0.255052244996750E-03 0.342794881041026E-03 + | 23 -0.337452333240504E-03 0.157632863612928E-02 -0.180762956932457E-02 + | 24 -0.977805517515288E-04 -0.602028668141945E-04 0.569858400612514E-03 + | 25 0.552547120043689E-06 0.402733888738042E-03 -0.385994980178706E-03 + | 26 0.570979370171130E-03 0.967772304637274E-03 -0.289802095628638E-02 + | 27 -0.548434849156614E-03 0.232339141379468E-02 -0.432803866499865E-02 + | 28 -0.615727350834993E-06 0.303871774400083E-02 -0.756413058174571E-02 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 0.768033952868807E-04 -0.437380199392478E-04 -0.359539482463917E-04 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.939971213783622E-05 -0.533871767056392E-04 -0.234619667484080E-03 + | 35 0.169082349442691E-03 -0.177379420936614E-03 -0.693868254296637E-04 + | 36 0.622522723050856E-04 -0.266960671620541E-03 0.942614497570727E-04 + | 37 -0.293278243812497E-03 -0.190212485902746E-04 0.118568099740873E-03 + | 38 -0.134396073014436E-03 -0.944454510244540E-04 -0.447773422008537E-03 + | 39 -0.204986056897179E-03 0.356713151210111E-03 -0.976359645252578E-03 + | 40 -0.369584732556650E-03 0.448914533541596E-04 -0.873426316950076E-03 + | 41 -0.318012736428204E-03 0.617976974280141E-04 0.852983374647209E-03 + | 42 0.105492500050855E-03 0.133575042289295E-02 -0.115565978759127E-02 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 -0.144435569883475E-05 0.913628364920433E-04 -0.356486613854083E-04 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 -0.620668050108359E-04 0.342907110657982E-04 -0.234746399451864E-03 + | 49 0.102609673909390E-03 0.648434891777708E-04 -0.129424466273695E-03 + | 50 0.329603184828839E-04 0.251263867430476E-04 -0.615718223299025E-04 + | 51 -0.167161949596563E-03 -0.228308631654773E-03 0.122529701921147E-03 + | 52 -0.119890170936887E-03 -0.584622386666750E-04 -0.380594374440559E-03 + | 53 -0.190469624954619E-03 -0.984478030877940E-04 0.285467353360292E-04 + | 54 -0.169824923719196E-03 -0.309256913838437E-03 -0.875301827351148E-03 + | 55 -0.603109123484878E-03 -0.340858323599093E-03 0.128258373718706E-03 + | 56 -0.432055491610382E-03 -0.229451232284002E-03 -0.805602979910743E-03 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 -0.442091240941626E-04 0.706288924906718E-04 -0.695207971853494E-04 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 -0.274958704998597E-03 0.192055210944382E-03 0.291337655852020E-03 + | 63 -0.795272339893668E-04 0.243030988693931E-03 -0.653947164403470E-04 + | 64 -0.208935917648542E-03 0.197611185361763E-03 0.947389151199700E-04 + | 65 0.118320229395788E-02 -0.105277886611758E-02 -0.180869398992593E-02 + | 66 -0.165374391305360E-03 -0.560001125186156E-04 -0.447766290728629E-03 + | 67 0.194655787443335E-03 -0.335933326044476E-03 -0.974319829605673E-03 + | 68 0.108006448926025E-02 0.214032899600277E-04 -0.290935443810532E-02 + | 69 -0.108263240417629E-03 -0.272344156796559E-03 0.861399887254245E-03 + | 70 0.119714298311935E-02 -0.550949867920734E-03 -0.114279195289783E-02 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 -0.225437683178165E-04 0.137316199865481E-04 0.165461978164882E-04 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 -0.132214406908113E-03 0.881686211671727E-04 0.104145787962240E-02 + | 77 -0.822804788125243E-04 0.121948573270079E-03 0.260817595234283E-03 + | 78 -0.226887869354359E-03 0.137030839810462E-03 0.348446760304096E-03 + | 79 0.963192016402680E-03 -0.540457585535403E-03 -0.232796088903672E-02 + | 80 -0.116628410972104E-03 -0.409014311189476E-04 0.572207220744163E-03 + | 81 0.335562854849327E-03 -0.179140959960800E-03 -0.378767763545420E-03 + | 82 0.929823262082124E-02 -0.534310769612037E-02 -0.270282660013208E-01 + | 83 0.173545723416454E-02 -0.160514208261810E-02 -0.433729718292803E-02 + | 84 0.262166937991795E-02 -0.148332374835004E-02 -0.754633365901997E-02 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 -0.115387441392219E-03 -0.638041398269080E-04 -0.866362898483807E-04 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 -0.657411867710562E-04 -0.284081299545342E-04 0.410542952936790E-03 + | 91 -0.145964848702186E-03 0.176963397035408E-04 0.260182070448100E-03 + | 92 -0.233816722852764E-03 -0.754486457884575E-05 -0.242171765010277E-04 + | 93 0.896541801589939E-03 0.528886384249662E-03 -0.125716565002897E-02 + | 94 -0.171687075249951E-04 0.138768010025862E-03 0.571809063822228E-03 + | 95 0.491858975559429E-03 0.204568857953597E-03 -0.275298202389891E-03 + | 96 -0.233018432407314E-02 -0.132725355000823E-02 0.353786434889595E-03 + | 97 0.227764773375818E-02 -0.662127320079019E-03 -0.432788682307145E-02 + | 98 -0.117471109944586E-02 -0.367486433798874E-03 0.125641157351331E-02 + | 99 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 100 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 101 -0.381799778879729E-04 -0.699262269058178E-04 -0.679780324114974E-04 + | 102 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 103 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 104 -0.214841946260954E-04 -0.319193062647103E-03 0.290748518499138E-03 + | 105 -0.668410218241574E-04 -0.122876546325506E-03 0.259839813577775E-03 + | 106 -0.131238002556560E-03 -0.189330041528672E-03 -0.233062244336053E-04 + | 107 0.339987683788649E-03 0.157599527030915E-02 -0.181006923146537E-02 + | 108 0.982026346772711E-04 -0.632725126509122E-04 0.574382305834420E-03 + | 109 0.411441584978834E-03 0.341449153642460E-03 -0.274782301859814E-03 + | 110 -0.571744380050460E-03 0.966109808324560E-03 -0.289594873789716E-02 + | 111 0.550641293176246E-03 0.232400420114097E-02 -0.432647133775322E-02 + | 112 -0.931440273707621E-03 -0.785222450797844E-03 0.124691408311489E-02 + | 113 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 114 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 115 0.590307244995122E-06 -0.249853917841458E-04 -0.225609793474113E-04 + | 116 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 117 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 118 0.468006794472554E-06 -0.317596439000428E-03 0.265341319410552E-03 + | 119 -0.174128665381248E-06 -0.154205855593066E-03 0.157887949776837E-03 + | 120 -0.630904951595678E-04 -0.265982156864868E-03 0.937411931043144E-04 + | 121 0.842751053287850E-06 0.137429809559349E-02 -0.193557271133803E-02 + | 122 -0.103862417798669E-05 -0.297168139976332E-03 -0.172682380807066E-03 + | 123 0.205523987000663E-03 0.357626537783150E-03 -0.974851155925759E-03 + | 124 -0.830356711108311E-06 0.810194700434091E-03 -0.891571640853160E-03 + | 125 -0.137893298061648E-06 0.300078407501979E-02 -0.298741492421742E-02 + | 126 -0.109777617084741E-03 0.133437805306422E-02 -0.115432089709844E-02 + | 127 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 128 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 129 0.411231567490166E-04 0.262590064626613E-04 0.176954620177430E-03 + | 130 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 131 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 132 -0.726312927525885E-04 -0.303376532965947E-04 0.747008941279913E-05 + | 133 0.148599457747377E-04 -0.766649718338933E-04 0.226893460601473E-03 + | 134 -0.487028976620995E-06 -0.181931010961965E-03 0.284984725912622E-03 + | 135 0.566355797161893E-04 0.500262879472635E-04 -0.992519765340352E-03 + | 136 -0.186138165225138E-03 0.710698757406091E-04 -0.303367843757589E-03 + | 137 0.792440716148099E-06 0.366291175768942E-03 -0.961901183511868E-03 + | 138 -0.195664645543325E-03 -0.859470350754698E-04 -0.761674639277495E-03 + | 139 -0.230027665537712E-03 0.724482016439282E-03 -0.913098339766579E-03 + | 140 -0.533704359932722E-06 0.547946698678089E-03 -0.118536879951977E-02 + | 141 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 142 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 143 -0.236560652047721E-04 0.147395124935098E-04 -0.244246448876355E-04 + | 144 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 145 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 146 -0.288366970365277E-03 0.177942482559354E-03 0.265235038597330E-03 + | 147 -0.636865174969963E-04 0.591595125895711E-04 0.227205625448650E-03 + | 148 -0.166676017727094E-03 0.102320136274452E-03 0.285679625771953E-03 + | 149 0.118152298020766E-02 -0.665206929539524E-03 -0.191987155001150E-02 + | 150 -0.422107735268065E-04 -0.176322347292675E-03 -0.300951602777688E-03 + | 151 0.306750378082993E-03 -0.159786180702277E-03 -0.954001000560649E-03 + | 152 0.671961862330076E-03 -0.369998486192875E-03 -0.884537788000908E-03 + | 153 0.504072256803048E-03 -0.526809250272230E-03 -0.905522127990569E-03 + | 154 0.453769430654696E-03 -0.241516266811263E-03 -0.118471865435952E-02 + | 155 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 156 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 157 -0.820395643939522E-04 0.553869747275535E-05 -0.687536165499778E-04 + | 158 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 159 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 160 -0.295135855269923E-03 0.155071740427034E-03 0.290174720809906E-03 + | 161 -0.137045520864390E-03 0.833060958865902E-04 0.154533614007492E-03 + | 162 -0.268756416053910E-03 0.913400071185130E-04 0.935144387424513E-04 + | 163 0.151748190654794E-02 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evaluation : 10714.735 s 10725.959 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.918182E-01 eV/A. + Maximum force component is 0.918182E-01 eV/A. + Present geometry is not yet converged. + + Relaxation step number 9: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -3.60E-03 eV / -1.17E-03 eV = 3.0923 + | Harmonic / expected gain: -1.69E-03 eV / -1.17E-03 eV = 1.4458 + * True gain / number of atoms: -7.11E-06 eV + | Hessian eigenvalues (eV/A^2): 1.51E-01 ... 2.70E+02 + | Use Quasi-Newton step of length |H^-1 F| = 8.56E-02 A. + Finished advancing geometry + | Time : 0.595 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + 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7.34099828 2.07634787 Cu + atom -3.81434431 8.07528724 10.37835759 Cu + atom -3.81449460 6.60689846 6.22904360 Cu + atom -2.54299640 7.34099828 8.30539147 Cu + atom -3.81394764 8.07509645 16.59321793 Cu + atom -3.81464194 6.60683657 12.45150745 Cu + atom -2.54262723 7.34125143 14.52032088 Cu + atom -3.81532531 8.07624662 22.81164583 Cu + atom -3.81426094 6.60714708 18.66371276 Cu + atom -2.54274630 7.34131520 20.73860582 Cu + atom -3.81562893 8.07547391 29.01434575 Cu + atom -3.81505659 6.60685659 24.87933057 Cu + atom -2.54444746 7.34047132 26.94084604 Cu + atom -5.08599280 10.27739760 4.15269573 Cu + atom -3.81449460 9.54329777 2.07634787 Cu + atom -5.08584043 10.27721815 10.37806471 Cu + atom -5.08599280 8.80919794 6.22904360 Cu + atom -3.81449460 9.54329777 8.30539147 Cu + atom -5.08609089 10.27749278 16.59198899 Cu + atom -5.08600400 8.80911275 12.45101741 Cu + atom -3.81435195 9.54313042 14.52071546 Cu + atom -5.08479111 10.27747135 22.80818356 Cu + atom -5.08577673 8.80909652 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atom_frac 0.00002007 0.00003994 0.31710366 O + atom_frac 0.00002360 0.00004196 0.30641842 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 172642.055 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5570 + | Number of centers in hartree multipole : 3563 + | Number of centers in electron density summation: 3062 + | Number of centers in basis integrals : 3196 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3062 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109910984 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 166067 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 69.630 + | Standard deviation of batch sizes: 21.624 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 37021.20 kbyte instead of 81715.33 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8189537 + | Numerical average free-atom electrostatic potential : -6.17406953 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031768208 + | Charge integration error : 0.0031768208 + | Normalization factor for density and gradient : 0.9999997833 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031768208 + | Charge integration error : 0.0031768208 + | Normalization factor for density and gradient : 0.9999997833 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2071 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7755425 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9631.173 s, elapsed 12980.836 s + | Time get_set_sparse_local_matrix_scalapack: 1.178964 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.072 s + Finished Gram-Schmidt orthonormalization + | Time : 9.531 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.876 s 77.899 s + | Boundary condition initialization : 2.766 s 2.721 s + | Integration : 39.155 s 38.654 s + | Grid partitioning : 9.673 s 9.672 s + | Preloading free-atom quantities on grid : 7.702 s 7.703 s + | Free-atom superposition energy : 0.540 s 0.539 s + | K.-S. eigenvector reorthonormalization : 9.535 s 9.560 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.455 s + | Time get_set_full_local_matrix_scalapack: 1.841029 s + Time summed over all CPUs for getting density from density matrix: real work 17975.605 s, elapsed 26296.255 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = 1.455192E-11 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.357 s 56.358 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 172856.321 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : 0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.467988E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147899E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.467752E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00699863 eV/Angstrom + | Dipole correction potential jump : -0.74880113 eV + Time summed over all CPUs for potential: real work 4268.974 s, elapsed 18349.013 s + | RMS charge density error from multipole expansion : 0.446498E-01 + | Average real-space part of the electrostatic potential : -0.24226932 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.059 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11688.345 s, elapsed 14349.655 s + | Time get_set_full_local_matrix_scalapack: 1.612685 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1186E-03, 0.2198E+02 + Finished singularity check of overlap matrix + | Time : 12.432 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time : 12.215 s + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.579 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.09249746 eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.829681 -8947.91089 + 2 2.00000 -328.829615 -8947.90908 + 3 2.00000 -328.829514 -8947.90635 + 4 2.00000 -328.829094 -8947.89490 + 5 2.00000 -328.828807 -8947.88711 + 6 2.00000 -328.828094 -8947.86770 + 7 2.00000 -328.827770 -8947.85888 + 8 2.00000 -328.827655 -8947.85575 + 9 2.00000 -328.827544 -8947.85273 + 10 2.00000 -328.827250 -8947.84473 + 11 2.00000 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0.908250 24.71475 + 10037 0.00000 0.908414 24.71921 + 10038 0.00000 0.908722 24.72759 + 10039 0.00000 0.909213 24.74095 + 10040 0.00000 0.909527 24.74948 + 10041 0.00000 0.909694 24.75404 + 10042 0.00000 0.909731 24.75503 + 10043 0.00000 0.910022 24.76296 + 10044 0.00000 0.910113 24.76543 + 10045 0.00000 0.910689 24.78110 + 10046 0.00000 0.910832 24.78499 + 10047 0.00000 0.911127 24.79303 + 10048 0.00000 0.911832 24.81222 + 10049 0.00000 0.911853 24.81279 + 10050 0.00000 0.912304 24.82505 + 10051 0.00000 0.912632 24.83398 + 10052 0.00000 0.912897 24.84120 + 10053 0.00000 0.913242 24.85058 + 10054 0.00000 0.913297 24.85208 + 10055 0.00000 0.914635 24.88850 + 10056 0.00000 0.915038 24.89945 + 10057 0.00000 0.915558 24.91361 + 10058 0.00000 0.915705 24.91759 + 10059 0.00000 0.916562 24.94093 + 10060 0.00000 0.916652 24.94337 + 10061 0.00000 0.917203 24.95836 + 10062 0.00000 0.917280 24.96046 + 10063 0.00000 0.918360 24.98986 + 10064 0.00000 0.918817 25.00227 + 10065 0.00000 0.920367 25.04446 + 10066 0.00000 0.920452 25.04677 + 10067 0.00000 0.920690 25.05325 + 10068 0.00000 0.920904 25.05907 + 10069 0.00000 0.921014 25.06207 + 10070 0.00000 0.921195 25.06699 + 10071 0.00000 0.921287 25.06948 + 10072 0.00000 0.921396 25.07245 + 10073 0.00000 0.921421 25.07314 + 10074 0.00000 0.921547 25.07657 + 10075 0.00000 0.921888 25.08584 + 10076 0.00000 0.921902 25.08623 + 10077 0.00000 0.922086 25.09124 + 10078 0.00000 0.922533 25.10341 + 10079 0.00000 0.922585 25.10481 + 10080 0.00000 0.922942 25.11452 + 10081 0.00000 0.922970 25.11529 + 10082 0.00000 0.923457 25.12855 + 10083 0.00000 0.923704 25.13526 + 10084 0.00000 0.923755 25.13665 + 10085 0.00000 0.923904 25.14071 + 10086 0.00000 0.924209 25.14901 + 10087 0.00000 0.924238 25.14980 + 10088 0.00000 0.924377 25.15357 + 10089 0.00000 0.924958 25.16939 + 10090 0.00000 0.925585 25.18645 + 10091 0.00000 0.925682 25.18909 + 10092 0.00000 0.925837 25.19330 + 10093 0.00000 0.926207 25.20338 + 10094 0.00000 0.926402 25.20867 + 10095 0.00000 0.927031 25.22579 + 10096 0.00000 0.927272 25.23237 + 10097 0.00000 0.927379 25.23527 + 10098 0.00000 0.927610 25.24155 + 10099 0.00000 0.927712 25.24434 + 10100 0.00000 0.928246 25.25885 + 10101 0.00000 0.928488 25.26546 + 10102 0.00000 0.929408 25.29047 + 10103 0.00000 0.929938 25.30489 + 10104 0.00000 0.930135 25.31025 + 10105 0.00000 0.930406 25.31763 + 10106 0.00000 0.931241 25.34036 + 10107 0.00000 0.931422 25.34528 + 10108 0.00000 0.931531 25.34826 + 10109 0.00000 0.932126 25.36444 + 10110 0.00000 0.932158 25.36532 + 10111 0.00000 0.932630 25.37814 + 10112 0.00000 0.932727 25.38078 + 10113 0.00000 0.932902 25.38555 + 10114 0.00000 0.933272 25.39561 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.09971734 eV (relative to internal zero) + | Occupation number: 1.69276702 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.09163142 eV (relative to internal zero) + | Occupation number: 0.90252168 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00808592 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01090238 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.53298246 eV + | Potential vacuum level, "lower" slab surface: 0.21581868 eV + | Work function ("upper" slab surface) : 4.55951500 eV + | Work function ("lower" slab surface) : 5.30831613 eV + | VBM (reference: upper vacuum level) : 4.56673488 eV + | CBM (reference: upper vacuum level) : 4.55864896 eV + + Total energy components: + | Sum of eigenvalues : -488750.95534270 Ha -13299590.17057248 eV + | XC energy correction : -34231.88104384 Ha -931496.87724226 eV + | XC potential correction : 44483.05854775 Ha 1210445.60987878 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 994.65600945 Ha 27065.96711839 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016028 Ha -0.00436148 eV + | --------------------------- + | Total energy : -839809.97207083 Ha -22852392.05695352 eV + | Total energy, T -> 0 : -839809.97223111 Ha -22852392.06131500 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.97239139 Ha -22852392.06567648 eV + + Derived energy quantities: + | Kinetic energy : 852347.02448536 Ha 23193542.61070199 eV + | Electrostatic energy : -1657925.11551234 Ha -45114437.79041326 eV + | Energy correction for multipole + | error in Hartree potential : -0.08052871 Ha -2.19129758 eV + | Sum of eigenvalues per atom : -26231.93327529 eV + | Total energy (T->0) per atom : -45073.75160023 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.75160883 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.868303 s + Time summed over all CPUs for getting density from density matrix: real work 18208.066 s, elapsed 19970.709 s + Integration grid: deviation in total charge ( - N_e) = 1.091394E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1884E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 166.390 s 166.413 s + | Charge density update : 43.781 s 43.784 s + | Density mixing & preconditioning : 0.018 s 0.016 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 36.012 s 36.021 s + | Integration : 28.132 s 28.134 s + | Solution of K.-S. eqns. : 58.282 s 58.291 s + | Total energy evaluation : 0.030 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.026 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 173142.785 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998478819 + | Charge integration error : -0.0001521181 + | Normalization factor for density and gradient : 1.0000000104 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.511141E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147697E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.511055E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02371842 eV/Angstrom + | Dipole correction potential jump : 2.53769373 eV + Time summed over all CPUs for potential: real work 4143.250 s, elapsed 4393.045 s + | RMS charge density error from multipole expansion : 0.445166E-01 + | Average real-space part of the electrostatic potential : -0.24260233 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.233 s, elapsed 12702.985 s + | Time get_set_full_local_matrix_scalapack: 1.975107 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.956 s + Finished solving standard eigenproblem + | Time : 21.528 s + Finished back-transformation of eigenvectors + | Time : 3.162 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96916214 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97055335 eV (relative to internal zero) + | Occupation number: 1.15597435 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96698151 eV (relative to internal zero) + | Occupation number: 0.75778751 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00357184 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488724.33294947 Ha -13298865.73839401 eV + | XC energy correction : -34231.58277056 Ha -931488.76081329 eV + | XC potential correction : 44482.66870442 Ha 1210435.00170206 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 966.06639464 Ha 26288.00411720 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00023798 Ha -0.00647578 eV + | --------------------------- + | Total energy : -839812.03086245 Ha -22852448.07952400 eV + | Total energy, T -> 0 : -839812.03110043 Ha -22852448.08599978 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839812.03133841 Ha -22852448.09247556 eV + + Derived energy quantities: + | Kinetic energy : 852341.71354057 Ha 23193398.09254140 eV + | Electrostatic energy : -1657922.16163246 Ha -45114357.41125211 eV + | Energy correction for multipole + | error in Hartree potential : -0.08073815 Ha -2.19699698 eV + | Sum of eigenvalues per atom : -26230.50441498 eV + | Total energy (T->0) per atom : -45073.86210256 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.86211534 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.857016 s + Time summed over all CPUs for getting density from density matrix: real work 18213.390 s, elapsed 19937.708 s + Integration grid: deviation in total charge ( - N_e) = 9.276846E-11 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1326E+01 + | Change of sum of eigenvalues : 0.7244E+03 eV + | Change of total energy : -0.5602E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.780 s 119.737 s + | Charge density update : 43.694 s 43.694 s + | Density mixing & preconditioning : 7.968 s 7.921 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.688 s 8.689 s + | Integration : 24.916 s 24.916 s + | Solution of K.-S. eqns. : 34.374 s 34.377 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 173342.568 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9960332280 + | Charge integration error : -0.0039667720 + | Normalization factor for density and gradient : 1.0000002706 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.219125E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147904E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.219203E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00836818 eV/Angstrom + | Dipole correction potential jump : 0.89533300 eV + Time summed over all CPUs for potential: real work 4143.404 s, elapsed 4393.503 s + | RMS charge density error from multipole expansion : 0.444997E-01 + | Average real-space part of the electrostatic potential : -0.24266637 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.317 s, elapsed 12707.272 s + | Time get_set_full_local_matrix_scalapack: 2.001929 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.968 s + Finished solving standard eigenproblem + | Time : 21.549 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99779351 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99800624 eV (relative to internal zero) + | Occupation number: 1.02400083 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.99097955 eV (relative to internal zero) + | Occupation number: 0.33522705 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00702669 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.32534649 Ha -13298266.88104731 eV + | XC energy correction : -34231.52932029 Ha -931487.30635752 eV + | XC potential correction : 44482.59884959 Ha 1210433.10085545 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 946.18965430 Ha 25747.13049304 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015552 Ha -0.00423182 eV + | --------------------------- + | Total energy : -839809.91640437 Ha -22852390.54219229 eV + | Total energy, T -> 0 : -839809.91655989 Ha -22852390.54642411 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.91671541 Ha -22852390.55065593 eV + + Derived energy quantities: + | Kinetic energy : 852343.54883191 Ha 23193448.03335974 eV + | Electrostatic energy : -1657921.93591600 Ha -45114351.26919452 eV + | Energy correction for multipole + | error in Hartree potential : -0.08070351 Ha -2.19605432 eV + | Sum of eigenvalues per atom : -26229.32323678 eV + | Total energy (T->0) per atom : -45073.74861228 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.74862062 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.356 s + | Time get_set_full_local_matrix_scalapack: 1.921570 s + Time summed over all CPUs for getting density from density matrix: real work 18206.449 s, elapsed 19892.359 s + Integration grid: deviation in total charge ( - N_e) = 1.236913E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2195E+01 + | Change of sum of eigenvalues : 0.5989E+03 eV + | Change of total energy : 0.5754E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.801 s 119.763 s + | Charge density update : 43.701 s 43.702 s + | Density mixing & preconditioning : 7.929 s 7.886 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.712 s 8.712 s + | Integration : 24.922 s 24.922 s + | Solution of K.-S. eqns. : 34.395 s 34.399 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 173542.380 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9910417665 + | Charge integration error : -0.0089582335 + | Normalization factor for density and gradient : 1.0000006111 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.250482E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148046E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.250564E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00545912 eV/Angstrom + | Dipole correction potential jump : 0.58408524 eV + Time summed over all CPUs for potential: real work 4144.013 s, elapsed 4394.613 s + | RMS charge density error from multipole expansion : 0.444007E-01 + | Average real-space part of the electrostatic potential : -0.24280118 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.489 s, elapsed 12716.201 s + | Time get_set_full_local_matrix_scalapack: 1.970705 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.976 s + Finished solving standard eigenproblem + | Time : 21.521 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.06056471 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.06514039 eV (relative to internal zero) + | Occupation number: 1.48243260 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.05475962 eV (relative to internal zero) + | Occupation number: 0.41166746 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01038077 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488722.90275815 Ha -13298826.82090815 eV + | XC energy correction : -34231.40256858 Ha -931483.85726805 eV + | XC potential correction : 44482.43312986 Ha 1210428.59139228 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 967.14515647 Ha 26317.35871993 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014896 Ha -0.00405339 eV + | --------------------------- + | Total energy : -839809.57728189 Ha -22852381.31419994 eV + | Total energy, T -> 0 : -839809.57743085 Ha -22852381.31825333 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.57757981 Ha -22852381.32230673 eV + + Derived energy quantities: + | Kinetic energy : 852342.97472234 Ha 23193432.41104348 eV + | Electrostatic energy : -1657921.14943565 Ha -45114329.86797537 eV + | Energy correction for multipole + | error in Hartree potential : -0.08084512 Ha -2.19990776 eV + | Sum of eigenvalues per atom : -26230.42765465 eV + | Total energy (T->0) per atom : -45073.73041076 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.73041875 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.348 s + | Time get_set_full_local_matrix_scalapack: 1.866677 s + Time summed over all CPUs for getting density from density matrix: real work 18213.246 s, elapsed 19977.382 s + Integration grid: deviation in total charge ( - N_e) = 1.182343E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1464E+01 + | Change of sum of eigenvalues : -0.5599E+03 eV + | Change of total energy : 0.9228E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.873 s 119.840 s + | Charge density update : 43.800 s 43.805 s + | Density mixing & preconditioning : 7.975 s 7.929 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 24.939 s 24.939 s + | Solution of K.-S. eqns. : 34.327 s 34.333 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 173742.268 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9723342524 + | Charge integration error : -0.0276657476 + | Normalization factor for density and gradient : 1.0000018873 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.607161E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148343E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.607030E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00223077 eV/Angstrom + | Dipole correction potential jump : 0.23867574 eV + Time summed over all CPUs for potential: real work 4142.910 s, elapsed 4395.429 s + | RMS charge density error from multipole expansion : 0.440361E-01 + | Average real-space part of the electrostatic potential : -0.24336518 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.635 s, elapsed 12719.026 s + | Time get_set_full_local_matrix_scalapack: 1.935738 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.025 s + Finished solving standard eigenproblem + | Time : 21.537 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01393244 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01584291 eV (relative to internal zero) + | Occupation number: 1.21297949 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.00521626 eV (relative to internal zero) + | Occupation number: 0.21770486 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01062665 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01960232 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488692.25538945 Ha -13297992.86357444 eV + | XC energy correction : -34230.86897055 Ha -931469.33732673 eV + | XC potential correction : 44481.73547516 Ha 1210409.60724196 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 937.07350823 Ha 25499.06753719 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013611 Ha -0.00370369 eV + | --------------------------- + | Total energy : -839809.16561809 Ha -22852370.11225798 eV + | Total energy, T -> 0 : -839809.16575420 Ha -22852370.11596167 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.16589030 Ha -22852370.11966537 eV + + Derived energy quantities: + | Kinetic energy : 852338.89139207 Ha 23193321.29797332 eV + | Electrostatic energy : -1657917.18803961 Ha -45114222.07290457 eV + | Energy correction for multipole + | error in Hartree potential : -0.08150542 Ha -2.21787533 eV + | Sum of eigenvalues per atom : -26228.78276839 eV + | Total energy (T->0) per atom : -45073.70831551 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70832281 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.350 s + | Time get_set_full_local_matrix_scalapack: 1.987799 s + Time summed over all CPUs for getting density from density matrix: real work 18218.135 s, elapsed 20025.231 s + Integration grid: deviation in total charge ( - N_e) = 1.564331E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1290E+01 + | Change of sum of eigenvalues : 0.8340E+03 eV + | Change of total energy : 0.1120E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.131 s 120.096 s + | Charge density update : 44.020 s 44.022 s + | Density mixing & preconditioning : 7.977 s 7.932 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 24.944 s 24.946 s + | Solution of K.-S. eqns. : 34.358 s 34.362 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 173942.412 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9687040825 + | Charge integration error : -0.0312959175 + | Normalization factor for density and gradient : 1.0000021349 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.196874E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148589E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.196782E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00173575 eV/Angstrom + | Dipole correction potential jump : 0.18571178 eV + Time summed over all CPUs for potential: real work 4142.539 s, elapsed 4395.119 s + | RMS charge density error from multipole expansion : 0.435170E-01 + | Average real-space part of the electrostatic potential : -0.24437525 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.091 s, elapsed 12716.165 s + | Time get_set_full_local_matrix_scalapack: 1.993314 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.971 s + Finished solving standard eigenproblem + | Time : 21.541 s + Finished back-transformation of eigenvectors + | Time : 3.114 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.89948909 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90265276 eV (relative to internal zero) + | Occupation number: 1.34542169 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89864594 eV (relative to internal zero) + | Occupation number: 0.90508602 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00400682 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488653.35095183 Ha -13296934.21996355 eV + | XC energy correction : -34229.92498399 Ha -931443.65014546 eV + | XC potential correction : 44480.50072000 Ha 1210376.00784450 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 898.65672609 Ha 24453.69370704 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00026949 Ha -0.00733318 eV + | --------------------------- + | Total energy : -839808.96873121 Ha -22852364.75469343 eV + | Total energy, T -> 0 : -839808.96900070 Ha -22852364.76202661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.96927019 Ha -22852364.76935979 eV + + Derived energy quantities: + | Kinetic energy : 852330.03800401 Ha 23193080.38502678 eV + | Electrostatic energy : -1657909.08175123 Ha -45114001.48957475 eV + | Energy correction for multipole + | error in Hartree potential : -0.08241771 Ha -2.24269998 eV + | Sum of eigenvalues per atom : -26226.69471393 eV + | Total energy (T->0) per atom : -45073.69775548 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69776994 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.338 s + | Time get_set_full_local_matrix_scalapack: 1.872595 s + Time summed over all CPUs for getting density from density matrix: real work 18213.191 s, elapsed 19922.626 s + Integration grid: deviation in total charge ( - N_e) = 1.437002E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1093E+01 + | Change of sum of eigenvalues : 0.1059E+04 eV + | Change of total energy : 0.5358E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.810 s 119.777 s + | Charge density update : 43.693 s 43.696 s + | Density mixing & preconditioning : 7.974 s 7.931 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 24.939 s 24.940 s + | Solution of K.-S. eqns. : 34.371 s 34.374 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 174142.239 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001579423 + | Charge integration error : 0.0001579423 + | Normalization factor for density and gradient : 0.9999999892 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.115663E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148294E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.115438E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00037684 eV/Angstrom + | Dipole correction potential jump : -0.04031853 eV + Time summed over all CPUs for potential: real work 4141.876 s, elapsed 4395.075 s + | RMS charge density error from multipole expansion : 0.431962E-01 + | Average real-space part of the electrostatic potential : -0.24514081 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.316 s, elapsed 12706.169 s + | Time get_set_full_local_matrix_scalapack: 1.999782 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.961 s + Finished solving standard eigenproblem + | Time : 21.678 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.93127687 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93510087 eV (relative to internal zero) + | Occupation number: 1.41135125 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91914226 eV (relative to internal zero) + | Occupation number: 0.08614507 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01595861 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02050171 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488662.89160800 Ha -13297193.83442712 eV + | XC energy correction : -34229.20453684 Ha -931424.04578115 eV + | XC potential correction : 44479.55724563 Ha 1210350.33460066 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 908.60451777 Ha 24724.38689160 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015728 Ha -0.00427991 eV + | --------------------------- + | Total energy : -839808.78462292 Ha -22852359.74485197 eV + | Total energy, T -> 0 : -839808.78478020 Ha -22852359.74913188 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.78493749 Ha -22852359.75341179 eV + + Derived energy quantities: + | Kinetic energy : 852321.86497632 Ha 23192857.98562783 eV + | Electrostatic energy : -1657901.44506240 Ha -45113793.68469866 eV + | Energy correction for multipole + | error in Hartree potential : -0.08270325 Ha -2.25047003 eV + | Sum of eigenvalues per atom : -26227.20677402 eV + | Total energy (T->0) per atom : -45073.68786811 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68787655 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.852509 s + Time summed over all CPUs for getting density from density matrix: real work 18220.207 s, elapsed 19994.475 s + Integration grid: deviation in total charge ( - N_e) = 2.146407E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9713E+00 + | Change of sum of eigenvalues : -0.2596E+03 eV + | Change of total energy : 0.5010E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.033 s 119.997 s + | Charge density update : 43.819 s 43.821 s + | Density mixing & preconditioning : 7.973 s 7.926 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.692 s 8.692 s + | Integration : 24.919 s 24.920 s + | Solution of K.-S. eqns. : 34.491 s 34.496 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 174342.288 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9898842652 + | Charge integration error : -0.0101157348 + | Normalization factor for density and gradient : 1.0000006901 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.207043E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148144E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.206780E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00386821 eV/Angstrom + | Dipole correction potential jump : -0.41386958 eV + Time summed over all CPUs for potential: real work 4141.728 s, elapsed 4394.075 s + | RMS charge density error from multipole expansion : 0.428804E-01 + | Average real-space part of the electrostatic potential : -0.24605619 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.063 s, elapsed 12705.861 s + | Time get_set_full_local_matrix_scalapack: 1.968133 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.555 s + Finished back-transformation of eigenvectors + | Time : 3.137 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95286535 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95300822 eV (relative to internal zero) + | Occupation number: 1.01611908 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94856261 eV (relative to internal zero) + | Occupation number: 0.54285581 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00444561 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00730996 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488688.68186761 Ha -13297895.62309773 eV + | XC energy correction : -34228.36290018 Ha -931401.14368242 eV + | XC potential correction : 44478.45482685 Ha 1210320.33625937 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 934.76936915 Ha 25436.36872266 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015229 Ha -0.00414389 eV + | --------------------------- + | Total energy : -839808.67081328 Ha -22852356.64793408 eV + | Total energy, T -> 0 : -839808.67096556 Ha -22852356.65207797 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67111785 Ha -22852356.65622185 eV + + Derived energy quantities: + | Kinetic energy : 852312.76844775 Ha 23192610.45649114 eV + | Electrostatic energy : -1657893.07636084 Ha -45113565.96074280 eV + | Energy correction for multipole + | error in Hartree potential : -0.08313910 Ha -2.26232993 eV + | Sum of eigenvalues per atom : -26228.59097258 eV + | Total energy (T->0) per atom : -45073.68175952 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68176770 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.338 s + | Time get_set_full_local_matrix_scalapack: 1.874428 s + Time summed over all CPUs for getting density from density matrix: real work 18222.165 s, elapsed 20003.385 s + Integration grid: deviation in total charge ( - N_e) = 2.255547E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5535E+00 + | Change of sum of eigenvalues : -0.7018E+03 eV + | Change of total energy : 0.3097E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.984 s 119.947 s + | Charge density update : 43.854 s 43.856 s + | Density mixing & preconditioning : 7.970 s 7.923 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.690 s + | Integration : 24.918 s 24.920 s + | Solution of K.-S. eqns. : 34.398 s 34.405 s + | Total energy evaluation : 0.005 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 174542.285 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0007093643 + | Charge integration error : 0.0007093643 + | Normalization factor for density and gradient : 0.9999999516 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.315963E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148037E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.315980E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00007906 eV/Angstrom + | Dipole correction potential jump : 0.00845891 eV + Time summed over all CPUs for potential: real work 4142.148 s, elapsed 4393.759 s + | RMS charge density error from multipole expansion : 0.428064E-01 + | Average real-space part of the electrostatic potential : -0.24632105 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.150 s, elapsed 12714.790 s + | Time get_set_full_local_matrix_scalapack: 1.970642 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.569 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96330772 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96762245 eV (relative to internal zero) + | Occupation number: 1.45826726 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94124093 eV (relative to internal zero) + | Occupation number: 0.00180412 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02638152 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02641004 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.83194042 Ha -13297790.86124861 eV + | XC energy correction : -34228.16331589 Ha -931395.71271735 eV + | XC potential correction : 44478.19281212 Ha 1210313.20647585 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 930.97990604 Ha 25333.25218512 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010228 Ha -0.00278315 eV + | --------------------------- + | Total energy : -839808.67277962 Ha -22852356.70144094 eV + | Total energy, T -> 0 : -839808.67288190 Ha -22852356.70422409 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67298418 Ha -22852356.70700724 eV + + Derived energy quantities: + | Kinetic energy : 852310.49412474 Ha 23192548.56901318 eV + | Electrostatic energy : -1657891.00358847 Ha -45113509.55773677 eV + | Energy correction for multipole + | error in Hartree potential : -0.08321886 Ha -2.26450036 eV + | Sum of eigenvalues per atom : -26228.38434171 eV + | Total energy (T->0) per atom : -45073.68186237 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68186786 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.394 s + | Time get_set_full_local_matrix_scalapack: 1.814177 s + Time summed over all CPUs for getting density from density matrix: real work 18226.451 s, elapsed 19966.381 s + Integration grid: deviation in total charge ( - N_e) = 1.818989E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2791E+00 + | Change of sum of eigenvalues : 0.1048E+03 eV + | Change of total energy : -0.5351E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.906 s 119.870 s + | Charge density update : 43.776 s 43.778 s + | Density mixing & preconditioning : 7.983 s 7.938 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 24.936 s 24.937 s + | Solution of K.-S. eqns. : 34.378 s 34.382 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 174742.199 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0042906500 + | Charge integration error : 0.0042906500 + | Normalization factor for density and gradient : 0.9999997073 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.569728E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147894E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.569504E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00316401 eV/Angstrom + | Dipole correction potential jump : -0.33852568 eV + Time summed over all CPUs for potential: real work 4143.348 s, elapsed 4395.365 s + | RMS charge density error from multipole expansion : 0.427565E-01 + | Average real-space part of the electrostatic potential : -0.24645692 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.284 s, elapsed 12729.013 s + | Time get_set_full_local_matrix_scalapack: 1.985797 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.020 s + Finished solving standard eigenproblem + | Time : 21.565 s + Finished back-transformation of eigenvectors + | Time : 3.122 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94405311 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97705570 eV (relative to internal zero) + | Occupation number: 1.99999695 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94231371 eV (relative to internal zero) + | Occupation number: 0.80569121 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03474199 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03618877 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488686.92775098 Ha -13297847.89115551 eV + | XC energy correction : -34228.06668773 Ha -931393.08333144 eV + | XC potential correction : 44478.06537720 Ha 1210309.73879515 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 933.12173044 Ha 25391.53419228 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016721 Ha -0.00455010 eV + | --------------------------- + | Total energy : -839808.65757255 Ha -22852356.28763548 eV + | Total energy, T -> 0 : -839808.65773976 Ha -22852356.29218558 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.65790698 Ha -22852356.29673569 eV + + Derived energy quantities: + | Kinetic energy : 852309.19898709 Ha 23192513.32652482 eV + | Electrostatic energy : -1657889.78987191 Ha -45113476.53082886 eV + | Energy correction for multipole + | error in Hartree potential : -0.08318848 Ha -2.26367375 eV + | Sum of eigenvalues per atom : -26228.49682674 eV + | Total energy (T->0) per atom : -45073.68104968 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68105865 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.351 s + | Time get_set_full_local_matrix_scalapack: 1.832293 s + Time summed over all CPUs for getting density from density matrix: real work 18228.281 s, elapsed 19954.689 s + Integration grid: deviation in total charge ( - N_e) = 1.673470E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2705E+00 + | Change of sum of eigenvalues : -0.5703E+02 eV + | Change of total energy : 0.4138E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.959 s 119.931 s + | Charge density update : 43.729 s 43.731 s + | Density mixing & preconditioning : 7.974 s 7.934 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.709 s 8.710 s + | Integration : 24.964 s 24.965 s + | Solution of K.-S. eqns. : 34.442 s 34.448 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 174942.181 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0078547083 + | Charge integration error : 0.0078547083 + | Normalization factor for density and gradient : 0.9999994642 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.731131E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147717E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.735251E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00101620 eV/Angstrom + | Dipole correction potential jump : -0.10872629 eV + Time summed over all CPUs for potential: real work 4142.564 s, elapsed 4392.586 s + | RMS charge density error from multipole expansion : 0.427113E-01 + | Average real-space part of the electrostatic potential : -0.24663874 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.691 s, elapsed 12708.617 s + | Time get_set_full_local_matrix_scalapack: 1.968238 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.984 s + Finished solving standard eigenproblem + | Time : 21.549 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96299618 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96333382 eV (relative to internal zero) + | Occupation number: 1.03808337 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95438902 eV (relative to internal zero) + | Occupation number: 0.22351425 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00894480 eV between HOMO at k-point 3 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00895812 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488694.77396606 Ha -13298061.39753094 eV + | XC energy correction : -34227.95131695 Ha -931389.94393282 eV + | XC potential correction : 44477.91325907 Ha 1210305.59945018 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 941.01881353 Ha 25606.42475659 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012703 Ha -0.00345660 eV + | --------------------------- + | Total energy : -839808.64345190 Ha -22852355.90339295 eV + | Total energy, T -> 0 : -839808.64357892 Ha -22852355.90684956 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64370595 Ha -22852355.91030616 eV + + Derived energy quantities: + | Kinetic energy : 852307.59862671 Ha 23192469.77850297 eV + | Electrostatic energy : -1657888.29076165 Ha -45113435.73796310 eV + | Energy correction for multipole + | error in Hartree potential : -0.08312085 Ha -2.26183341 eV + | Sum of eigenvalues per atom : -26228.91794385 eV + | Total energy (T->0) per atom : -45073.68028964 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68029646 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.343 s + | Time get_set_full_local_matrix_scalapack: 1.841297 s + Time summed over all CPUs for getting density from density matrix: real work 18224.390 s, elapsed 19971.479 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2300E+00 + | Change of sum of eigenvalues : -0.2135E+03 eV + | Change of total energy : 0.3842E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.855 s 119.817 s + | Charge density update : 43.763 s 43.766 s + | Density mixing & preconditioning : 7.969 s 7.922 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.924 s 24.925 s + | Solution of K.-S. eqns. : 34.366 s 34.373 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 175142.046 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0116676356 + | Charge integration error : 0.0116676356 + | Normalization factor for density and gradient : 0.9999992041 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.484354E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147471E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.484307E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00250003 eV/Angstrom + | Dipole correction potential jump : -0.26748446 eV + Time summed over all CPUs for potential: real work 4141.536 s, elapsed 4394.206 s + | RMS charge density error from multipole expansion : 0.426532E-01 + | Average real-space part of the electrostatic potential : -0.24684872 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.036 s, elapsed 12700.743 s + | Time get_set_full_local_matrix_scalapack: 1.994176 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.999 s + Finished solving standard eigenproblem + | Time : 21.648 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95294575 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95358872 eV (relative to internal zero) + | Occupation number: 1.07245153 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95134117 eV (relative to internal zero) + | Occupation number: 0.82048499 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00224755 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00852318 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488692.83888257 Ha -13298008.74123019 eV + | XC energy correction : -34227.84264324 Ha -931386.98677071 eV + | XC potential correction : 44477.76910049 Ha 1210301.67669569 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 939.12780803 Ha 25554.96787907 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015259 Ha -0.00415217 eV + | --------------------------- + | Total energy : -839808.63485877 Ha -22852355.66956210 eV + | Total energy, T -> 0 : -839808.63501136 Ha -22852355.67371427 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63516395 Ha -22852355.67786643 eV + + Derived energy quantities: + | Kinetic energy : 852305.94959223 Ha 23192424.90599192 eV + | Electrostatic energy : -1657886.74180776 Ha -45113393.58878331 eV + | Energy correction for multipole + | error in Hartree potential : -0.08302943 Ha -2.25934582 eV + | Sum of eigenvalues per atom : -26228.81408527 eV + | Total energy (T->0) per atom : -45073.67982981 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67983800 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.894594 s + Time summed over all CPUs for getting density from density matrix: real work 18222.056 s, elapsed 19998.279 s + Integration grid: deviation in total charge ( - N_e) = 2.237357E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1843E+00 + | Change of sum of eigenvalues : 0.5266E+02 eV + | Change of total energy : 0.2338E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.071 s 120.035 s + | Charge density update : 43.840 s 43.842 s + | Density mixing & preconditioning : 7.973 s 7.928 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.909 s 24.910 s + | Solution of K.-S. eqns. : 34.515 s 34.521 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 175342.129 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0100153415 + | Charge integration error : 0.0100153415 + | Normalization factor for density and gradient : 0.9999993168 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.386346E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147236E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.386053E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00033044 eV/Angstrom + | Dipole correction potential jump : -0.03535511 eV + Time summed over all CPUs for potential: real work 4141.996 s, elapsed 4393.961 s + | RMS charge density error from multipole expansion : 0.426127E-01 + | Average real-space part of the electrostatic potential : -0.24702446 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.101 s, elapsed 12698.997 s + | Time get_set_full_local_matrix_scalapack: 1.998445 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.965 s + Finished solving standard eigenproblem + | Time : 21.675 s + Finished back-transformation of eigenvectors + | Time : 3.114 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97637390 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97903877 eV (relative to internal zero) + | Occupation number: 1.29372957 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95521929 eV (relative to internal zero) + | Occupation number: 0.00277416 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02381948 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02595419 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488695.13521136 Ha -13298071.22751590 eV + | XC energy correction : -34227.76808115 Ha -931384.95783307 eV + | XC potential correction : 44477.66986252 Ha 1210298.97629304 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 941.43758689 Ha 25617.82015967 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00007925 Ha -0.00215655 eV + | --------------------------- + | Total energy : -839808.64608459 Ha -22852355.97503221 eV + | Total energy, T -> 0 : -839808.64616384 Ha -22852355.97718876 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64624309 Ha -22852355.97934531 eV + + Derived energy quantities: + | Kinetic energy : 852304.80110130 Ha 23192393.65396342 eV + | Electrostatic energy : -1657885.67910473 Ha -45113364.67116256 eV + | Energy correction for multipole + | error in Hartree potential : -0.08297446 Ha -2.25784999 eV + | Sum of eigenvalues per atom : -26228.93733238 eV + | Total energy (T->0) per atom : -45073.68042838 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68043263 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.346 s + | Time get_set_full_local_matrix_scalapack: 1.850312 s + Time summed over all CPUs for getting density from density matrix: real work 18227.392 s, elapsed 19980.115 s + Integration grid: deviation in total charge ( - N_e) = 1.855369E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1384E+00 + | Change of sum of eigenvalues : -0.6249E+02 eV + | Change of total energy : -0.3055E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.015 s 119.981 s + | Charge density update : 43.792 s 43.794 s + | Density mixing & preconditioning : 7.976 s 7.933 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 24.905 s 24.906 s + | Solution of K.-S. eqns. : 34.507 s 34.513 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 175542.153 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0182654869 + | Charge integration error : 0.0182654869 + | Normalization factor for density and gradient : 0.9999987540 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.404636E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146907E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.404683E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00308025 eV/Angstrom + | Dipole correction potential jump : -0.32956325 eV + Time summed over all CPUs for potential: real work 4141.728 s, elapsed 4391.481 s + | RMS charge density error from multipole expansion : 0.425567E-01 + | Average real-space part of the electrostatic potential : -0.24727912 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.789 s, elapsed 12711.003 s + | Time get_set_full_local_matrix_scalapack: 2.014039 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.955 s + Finished solving standard eigenproblem + | Time : 21.844 s + Finished back-transformation of eigenvectors + | Time : 3.143 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96509138 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00439306 eV (relative to internal zero) + | Occupation number: 1.99999997 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96385273 eV (relative to internal zero) + | Occupation number: 0.86094456 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.04054033 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.55378637 Ha -13298245.88582835 eV + | XC energy correction : -34227.67093265 Ha -931382.31428778 eV + | XC potential correction : 44477.53967506 Ha 1210295.43371198 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 947.89933911 Ha 25793.65338388 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015877 Ha -0.00432027 eV + | --------------------------- + | Total energy : -839808.63594633 Ha -22852355.69915622 eV + | Total energy, T -> 0 : -839808.63610510 Ha -22852355.70347649 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63626387 Ha -22852355.70779677 eV + + Derived energy quantities: + | Kinetic energy : 852303.15830629 Ha 23192348.95123690 eV + | Electrostatic energy : -1657884.12331998 Ha -45113322.33610535 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285963 Ha -2.25472537 eV + | Sum of eigenvalues per atom : -26229.28182609 eV + | Total energy (T->0) per atom : -45073.67988851 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67989704 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.345 s + | Time get_set_full_local_matrix_scalapack: 1.873763 s + Time summed over all CPUs for getting density from density matrix: real work 18231.438 s, elapsed 19975.143 s + Integration grid: deviation in total charge ( - N_e) = 2.055458E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1718E+00 + | Change of sum of eigenvalues : -0.1747E+03 eV + | Change of total energy : 0.2759E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.252 s 120.222 s + | Charge density update : 43.805 s 43.809 s + | Density mixing & preconditioning : 7.970 s 7.930 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.699 s 8.700 s + | Integration : 24.928 s 24.930 s + | Solution of K.-S. eqns. : 34.708 s 34.712 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 175742.419 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0201417122 + | Charge integration error : 0.0201417122 + | Normalization factor for density and gradient : 0.9999986260 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.372912E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146627E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.372623E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00201425 eV/Angstrom + | Dipole correction potential jump : -0.21550944 eV + Time summed over all CPUs for potential: real work 4142.087 s, elapsed 4395.382 s + | RMS charge density error from multipole expansion : 0.425234E-01 + | Average real-space part of the electrostatic potential : -0.24750628 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.839 s, elapsed 12701.150 s + | Time get_set_full_local_matrix_scalapack: 2.011051 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.993 s + Finished solving standard eigenproblem + | Time : 21.559 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.97619737 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00509086 eV (relative to internal zero) + | Occupation number: 1.99995614 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97395321 eV (relative to internal zero) + | Occupation number: 0.75096140 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03113765 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.44780935 Ha -13298433.48173831 eV + | XC energy correction : -34227.62505356 Ha -931381.06585436 eV + | XC potential correction : 44477.47632843 Ha 1210293.70996257 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 954.81869503 Ha 25981.93863821 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016962 Ha -0.00461568 eV + | --------------------------- + | Total energy : -839808.62808094 Ha -22852355.48512784 eV + | Total energy, T -> 0 : -839808.62825056 Ha -22852355.48974351 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62842018 Ha -22852355.49435919 eV + + Derived energy quantities: + | Kinetic energy : 852302.15390938 Ha 23192321.62020640 eV + | Electrostatic energy : -1657883.15693675 Ha -45113296.03947988 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271231 Ha -2.25071640 eV + | Sum of eigenvalues per atom : -26229.65183775 eV + | Total energy (T->0) per atom : -45073.67946695 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947605 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.379 s + | Time get_set_full_local_matrix_scalapack: 1.802031 s + Time summed over all CPUs for getting density from density matrix: real work 18220.062 s, elapsed 19963.696 s + Integration grid: deviation in total charge ( - N_e) = 2.200977E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1388E+00 + | Change of sum of eigenvalues : -0.1876E+03 eV + | Change of total energy : 0.2140E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.923 s 119.892 s + | Charge density update : 43.742 s 43.745 s + | Density mixing & preconditioning : 7.973 s 7.931 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.714 s 8.715 s + | Integration : 24.909 s 24.911 s + | Solution of K.-S. eqns. : 34.442 s 34.447 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 175942.361 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0115791660 + | Charge integration error : 0.0115791660 + | Normalization factor for density and gradient : 0.9999992101 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.261061E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146575E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.260975E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00049830 eV/Angstrom + | Dipole correction potential jump : -0.05331414 eV + Time summed over all CPUs for potential: real work 4142.005 s, elapsed 4395.588 s + | RMS charge density error from multipole expansion : 0.425085E-01 + | Average real-space part of the electrostatic potential : -0.24765514 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.650 s, elapsed 12702.316 s + | Time get_set_full_local_matrix_scalapack: 1.945404 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.026 s + Finished solving standard eigenproblem + | Time : 21.554 s + Finished back-transformation of eigenvectors + | Time : 3.120 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98661463 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98791842 eV (relative to internal zero) + | Occupation number: 1.14628698 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97451143 eV (relative to internal zero) + | Occupation number: 0.08696094 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01340699 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01373328 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.14413675 Ha -13298452.42977116 eV + | XC energy correction : -34227.64843569 Ha -931381.70211432 eV + | XC potential correction : 44477.50400300 Ha 1210294.46302579 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 955.50931362 Ha 26000.73132613 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010460 Ha -0.00284644 eV + | --------------------------- + | Total energy : -839808.62949732 Ha -22852355.52366951 eV + | Total energy, T -> 0 : -839808.62960192 Ha -22852355.52651596 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62970653 Ha -22852355.52936240 eV + + Derived energy quantities: + | Kinetic energy : 852302.52865084 Ha 23192331.81744035 eV + | Electrostatic energy : -1657883.50971247 Ha -45113305.63899554 eV + | Energy correction for multipole + | error in Hartree potential : -0.08267981 Ha -2.24983221 eV + | Sum of eigenvalues per atom : -26229.68921059 eV + | Total energy (T->0) per atom : -45073.67953948 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67954509 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.345 s + | Time get_set_full_local_matrix_scalapack: 1.998362 s + Time summed over all CPUs for getting density from density matrix: real work 18222.277 s, elapsed 19993.177 s + Integration grid: deviation in total charge ( - N_e) = 2.946763E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9974E-01 + | Change of sum of eigenvalues : -0.1895E+02 eV + | Change of total energy : -0.3854E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.084 s 120.046 s + | Charge density update : 43.962 s 43.964 s + | Density mixing & preconditioning : 7.977 s 7.931 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.912 s 24.912 s + | Solution of K.-S. eqns. : 34.400 s 34.404 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 180142.456 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0176794146 + | Charge integration error : 0.0176794146 + | Normalization factor for density and gradient : 0.9999987940 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.612939E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146475E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.613150E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00196592 eV/Angstrom + | Dipole correction potential jump : -0.21033850 eV + Time summed over all CPUs for potential: real work 4142.742 s, elapsed 4391.694 s + | RMS charge density error from multipole expansion : 0.425091E-01 + | Average real-space part of the electrostatic potential : -0.24790524 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.850 s, elapsed 12694.168 s + | Time get_set_full_local_matrix_scalapack: 2.007529 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.984 s + Finished solving standard eigenproblem + | Time : 21.596 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97989364 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01457394 eV (relative to internal zero) + | Occupation number: 1.99999906 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97758038 eV (relative to internal zero) + | Occupation number: 0.74355810 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03699357 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03723457 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.13127671 Ha -13298479.29121616 eV + | XC energy correction : -34227.64666088 Ha -931381.65381947 eV + | XC potential correction : 44477.49716531 Ha 1210294.27696303 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 956.50237167 Ha 26027.75381063 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016929 Ha -0.00460653 eV + | --------------------------- + | Total energy : -839808.62864210 Ha -22852355.50039793 eV + | Total energy, T -> 0 : -839808.62881139 Ha -22852355.50500445 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62898067 Ha -22852355.50961098 eV + + Derived energy quantities: + | Kinetic energy : 852302.61195709 Ha 23192334.08431873 eV + | Electrostatic energy : -1657883.59393831 Ha -45113307.93089718 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261892 Ha -2.24817527 eV + | Sum of eigenvalues per atom : -26229.74219175 eV + | Total energy (T->0) per atom : -45073.67949705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67950614 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.349 s + | Time get_set_full_local_matrix_scalapack: 1.805741 s + Time summed over all CPUs for getting density from density matrix: real work 18226.924 s, elapsed 19976.370 s + Integration grid: deviation in total charge ( - N_e) = 2.492015E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9533E-01 + | Change of sum of eigenvalues : -0.2686E+02 eV + | Change of total energy : 0.2327E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.891 s 119.855 s + | Charge density update : 43.743 s 43.745 s + | Density mixing & preconditioning : 7.972 s 7.927 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.687 s + | Integration : 24.895 s 24.897 s + | Solution of K.-S. eqns. : 34.452 s 34.458 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 180342.360 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0115728284 + | Charge integration error : 0.0115728284 + | Normalization factor for density and gradient : 0.9999992105 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.722416E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146458E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.722806E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00012720 eV/Angstrom + | Dipole correction potential jump : -0.01360922 eV + Time summed over all CPUs for potential: real work 4142.120 s, elapsed 4392.843 s + | RMS charge density error from multipole expansion : 0.425262E-01 + | Average real-space part of the electrostatic potential : -0.24806880 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.324 s, elapsed 12703.745 s + | Time get_set_full_local_matrix_scalapack: 1.997514 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.648 s + Finished back-transformation of eigenvectors + | Time : 3.122 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99022123 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99288642 eV (relative to internal zero) + | Occupation number: 1.29376349 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97405660 eV (relative to internal zero) + | Occupation number: 0.02225289 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01882982 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01904230 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.97063225 Ha -13298420.49708888 eV + | XC energy correction : -34227.65627037 Ha -931381.91530689 eV + | XC potential correction : 44477.50673973 Ha 1210294.53749619 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 954.34034823 Ha 25968.92215955 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008046 Ha -0.00218941 eV + | --------------------------- + | Total energy : -839808.63005614 Ha -22852355.53887598 eV + | Total energy, T -> 0 : -839808.63013660 Ha -22852355.54106538 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63021706 Ha -22852355.54325479 eV + + Derived energy quantities: + | Kinetic energy : 852302.89886263 Ha 23192341.89141564 eV + | Electrostatic energy : -1657883.87264840 Ha -45113315.51498473 eV + | Energy correction for multipole + | error in Hartree potential : -0.08258122 Ha -2.24714938 eV + | Sum of eigenvalues per atom : -26229.62622700 eV + | Total energy (T->0) per atom : -45073.67956818 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67957249 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.365 s + | Time get_set_full_local_matrix_scalapack: 1.796922 s + Time summed over all CPUs for getting density from density matrix: real work 18225.663 s, elapsed 19953.092 s + Integration grid: deviation in total charge ( - N_e) = 2.401066E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9233E-01 + | Change of sum of eigenvalues : 0.5879E+02 eV + | Change of total energy : -0.3848E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.823 s 119.787 s + | Charge density update : 43.703 s 43.705 s + | Density mixing & preconditioning : 7.869 s 7.823 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.687 s + | Integration : 24.915 s 24.916 s + | Solution of K.-S. eqns. : 34.507 s 34.514 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 180542.196 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0009890334 + | Charge integration error : 0.0009890334 + | Normalization factor for density and gradient : 0.9999999325 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.488455E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146570E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.488095E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00034001 eV/Angstrom + | Dipole correction potential jump : -0.03637851 eV + Time summed over all CPUs for potential: real work 4142.471 s, elapsed 4393.471 s + | RMS charge density error from multipole expansion : 0.425317E-01 + | Average real-space part of the electrostatic potential : -0.24808784 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.206 s, elapsed 12697.498 s + | Time get_set_full_local_matrix_scalapack: 1.995304 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.964 s + Finished solving standard eigenproblem + | Time : 21.839 s + Finished back-transformation of eigenvectors + | Time : 3.119 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.99158317 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99318712 eV (relative to internal zero) + | Occupation number: 1.17944719 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98003900 eV (relative to internal zero) + | Occupation number: 0.10255492 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01314812 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01354790 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.74764339 Ha -13298496.06340672 eV + | XC energy correction : -34227.68462853 Ha -931382.68697157 eV + | XC potential correction : 44477.54301077 Ha 1210295.52448127 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 957.11119075 Ha 26044.32062085 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00010506 Ha -0.00285874 eV + | --------------------------- + | Total energy : -839808.62831188 Ha -22852355.49141212 eV + | Total energy, T -> 0 : -839808.62841694 Ha -22852355.49427086 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62852199 Ha -22852355.49712960 eV + + Derived energy quantities: + | Kinetic energy : 852303.54042238 Ha 23192359.34914475 eV + | Electrostatic energy : -1657884.48410574 Ha -45113332.15358531 eV + | Energy correction for multipole + | error in Hartree potential : -0.08259443 Ha -2.24750869 eV + | Sum of eigenvalues per atom : -26229.77527299 eV + | Total energy (T->0) per atom : -45073.67947588 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67948152 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.872538 s + Time summed over all CPUs for getting density from density matrix: real work 18232.383 s, elapsed 20002.148 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9152E-01 + | Change of sum of eigenvalues : -0.7557E+02 eV + | Change of total energy : 0.4746E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.216 s 120.179 s + | Charge density update : 43.836 s 43.838 s + | Density mixing & preconditioning : 7.978 s 7.932 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.688 s 8.689 s + | Integration : 24.902 s 24.904 s + | Solution of K.-S. eqns. : 34.670 s 34.675 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 180742.424 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0095965411 + | Charge integration error : 0.0095965411 + | Normalization factor for density and gradient : 0.9999993453 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.397503E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146647E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.397759E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00114442 eV/Angstrom + | Dipole correction potential jump : -0.12244404 eV + Time summed over all CPUs for potential: real work 4142.488 s, elapsed 4391.093 s + | RMS charge density error from multipole expansion : 0.425565E-01 + | Average real-space part of the electrostatic potential : -0.24819414 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.504 s, elapsed 12704.744 s + | Time get_set_full_local_matrix_scalapack: 1.972709 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.988 s + Finished solving standard eigenproblem + | Time : 21.615 s + Finished back-transformation of eigenvectors + | Time : 3.163 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98464002 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01106668 eV (relative to internal zero) + | Occupation number: 1.99981399 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98060928 eV (relative to internal zero) + | Occupation number: 0.56865565 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03045741 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.42957584 Ha -13298487.40834825 eV + | XC energy correction : -34227.72458093 Ha -931383.77413175 eV + | XC potential correction : 44477.59256688 Ha 1210296.87297161 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 956.78712723 Ha 26035.50240380 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017626 Ha -0.00479623 eV + | --------------------------- + | Total energy : -839808.62470414 Ha -22852355.39324055 eV + | Total energy, T -> 0 : -839808.62488040 Ha -22852355.39803679 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62505666 Ha -22852355.40283301 eV + + Derived energy quantities: + | Kinetic energy : 852304.32481732 Ha 23192380.69361701 eV + | Electrostatic energy : -1657885.22494053 Ha -45113352.31272580 eV + | Energy correction for multipole + | error in Hartree potential : -0.08256005 Ha -2.24657317 eV + | Sum of eigenvalues per atom : -26229.75820187 eV + | Total energy (T->0) per atom : -45073.67928607 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67929553 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.864662 s + Time summed over all CPUs for getting density from density matrix: real work 18232.643 s, elapsed 20008.628 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7813E-01 + | Change of sum of eigenvalues : 0.8655E+01 eV + | Change of total energy : 0.9817E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.114 s 120.079 s + | Charge density update : 43.866 s 43.868 s + | Density mixing & preconditioning : 7.973 s 7.929 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 8.707 s 8.707 s + | Integration : 24.916 s 24.918 s + | Solution of K.-S. eqns. : 34.491 s 34.500 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 180942.553 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008141321 + | Charge integration error : 0.0008141321 + | Normalization factor for density and gradient : 0.9999999445 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.579905E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.146977E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.579938E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00095608 eV/Angstrom + | Dipole correction potential jump : -0.10229389 eV + Time summed over all CPUs for potential: real work 4143.108 s, elapsed 4393.637 s + | RMS charge density error from multipole expansion : 0.425672E-01 + | Average real-space part of the electrostatic potential : -0.24817173 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.032 s, elapsed 12703.492 s + | Time get_set_full_local_matrix_scalapack: 2.007795 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.008 s + Finished solving standard eigenproblem + | Time : 21.579 s + Finished back-transformation of eigenvectors + | Time : 3.114 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98272592 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00874982 eV (relative to internal zero) + | Occupation number: 1.99976707 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98114906 eV (relative to internal zero) + | Occupation number: 0.82353393 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02760076 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.76648924 Ha -13298387.73069038 eV + | XC energy correction : -34227.84501946 Ha -931387.05143100 eV + | XC potential correction : 44477.74852267 Ha 1210301.11674468 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 953.08760825 Ha 25934.83337029 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015951 Ha -0.00434058 eV + | --------------------------- + | Total energy : -839808.62561926 Ha -22852355.41814237 eV + | Total energy, T -> 0 : -839808.62577878 Ha -22852355.42248295 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62593829 Ha -22852355.42682352 eV + + Derived energy quantities: + | Kinetic energy : 852306.58013906 Ha 23192442.06404399 eV + | Electrostatic energy : -1657887.36073886 Ha -45113410.43075535 eV + | Energy correction for multipole + | error in Hartree potential : -0.08262205 Ha -2.24826045 eV + | Sum of eigenvalues per atom : -26229.56159899 eV + | Total energy (T->0) per atom : -45073.67933429 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67934285 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.405 s + | Time get_set_full_local_matrix_scalapack: 1.824660 s + Time summed over all CPUs for getting density from density matrix: real work 18230.061 s, elapsed 20007.392 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4125E-01 + | Change of sum of eigenvalues : 0.9968E+02 eV + | Change of total energy : -0.2490E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.075 s 120.039 s + | Charge density update : 43.875 s 43.878 s + | Density mixing & preconditioning : 7.974 s 7.928 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.712 s 8.712 s + | Integration : 24.914 s 24.916 s + | Solution of K.-S. eqns. : 34.459 s 34.462 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 181142.640 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0013547608 + | Charge integration error : 0.0013547608 + | Normalization factor for density and gradient : 0.9999999076 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.489258E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147068E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.489172E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00121880 eV/Angstrom + | Dipole correction potential jump : -0.13040280 eV + Time summed over all CPUs for potential: real work 4143.980 s, elapsed 4392.323 s + | RMS charge density error from multipole expansion : 0.425741E-01 + | Average real-space part of the electrostatic potential : -0.24819578 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.349 s, elapsed 12700.627 s + | Time get_set_full_local_matrix_scalapack: 1.996359 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.029 s + Finished solving standard eigenproblem + | Time : 21.571 s + Finished back-transformation of eigenvectors + | Time : 3.124 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98111224 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00498317 eV (relative to internal zero) + | Occupation number: 1.99926414 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97680785 eV (relative to internal zero) + | Occupation number: 0.54270153 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02817532 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.84658444 Ha -13298389.91019179 eV + | XC energy correction : -34227.85522401 Ha -931387.32911088 eV + | XC potential correction : 44477.76123921 Ha 1210301.46277927 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 953.16613623 Ha 25936.97022532 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017482 Ha -0.00475717 eV + | --------------------------- + | Total energy : -839808.62467450 Ha -22852355.39243404 eV + | Total energy, T -> 0 : -839808.62484932 Ha -22852355.39719120 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62502415 Ha -22852355.40194837 eV + + Derived energy quantities: + | Kinetic energy : 852306.91431983 Ha 23192451.15756539 eV + | Electrostatic energy : -1657887.68377032 Ha -45113419.22088855 eV + | Energy correction for multipole + | error in Hartree potential : -0.08264149 Ha -2.24878949 eV + | Sum of eigenvalues per atom : -26229.56589781 eV + | Total energy (T->0) per atom : -45073.67928440 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67929378 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.344 s + | Time get_set_full_local_matrix_scalapack: 1.880873 s + Time summed over all CPUs for getting density from density matrix: real work 18225.516 s, elapsed 19967.718 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4916E-01 + | Change of sum of eigenvalues : -0.2180E+01 eV + | Change of total energy : 0.2571E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.977 s 119.943 s + | Charge density update : 43.791 s 43.794 s + | Density mixing & preconditioning : 7.980 s 7.936 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.686 s 8.686 s + | Integration : 24.909 s 24.910 s + | Solution of K.-S. eqns. : 34.470 s 34.476 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 181342.632 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0023097585 + | Charge integration error : 0.0023097585 + | Normalization factor for density and gradient : 0.9999998424 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.173837E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147177E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.174170E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00098916 eV/Angstrom + | Dipole correction potential jump : -0.10583321 eV + Time summed over all CPUs for potential: real work 4143.316 s, elapsed 4393.822 s + | RMS charge density error from multipole expansion : 0.425806E-01 + | Average real-space part of the electrostatic potential : -0.24822695 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.033 s, elapsed 12704.313 s + | Time get_set_full_local_matrix_scalapack: 1.973505 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.007 s + Finished solving standard eigenproblem + | Time : 21.627 s + Finished back-transformation of eigenvectors + | Time : 3.111 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97989859 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00604951 eV (relative to internal zero) + | Occupation number: 1.99978295 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97837994 eV (relative to internal zero) + | Occupation number: 0.82994709 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02766957 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.80405883 Ha -13298334.33024210 eV + | XC energy correction : -34227.86108101 Ha -931387.48848782 eV + | XC potential correction : 44477.76823127 Ha 1210301.65304286 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 951.12163690 Ha 25881.33656789 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015697 Ha -0.00427141 eV + | --------------------------- + | Total energy : -839808.62551316 Ha -22852355.41525513 eV + | Total energy, T -> 0 : -839808.62567013 Ha -22852355.41952654 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62582710 Ha -22852355.42379795 eV + + Derived energy quantities: + | Kinetic energy : 852307.21051143 Ha 23192459.21734902 eV + | Electrostatic energy : -1657887.97494359 Ha -45113427.14411633 eV + | Energy correction for multipole + | error in Hartree potential : -0.08268563 Ha -2.24999050 eV + | Sum of eigenvalues per atom : -26229.45627267 eV + | Total energy (T->0) per atom : -45073.67932845 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67933688 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.345 s + | Time get_set_full_local_matrix_scalapack: 1.845115 s + Time summed over all CPUs for getting density from density matrix: real work 18233.155 s, elapsed 19995.274 s + Integration grid: deviation in total charge ( - N_e) = 2.946763E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3417E-01 + | Change of sum of eigenvalues : 0.5558E+02 eV + | Change of total energy : -0.2282E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.000 s 119.967 s + | Charge density update : 43.812 s 43.814 s + | Density mixing & preconditioning : 7.976 s 7.931 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.690 s + | Integration : 24.916 s 24.917 s + | Solution of K.-S. eqns. : 34.467 s 34.474 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 181542.648 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0085155704 + | Charge integration error : 0.0085155704 + | Normalization factor for density and gradient : 0.9999994191 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.583938E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147293E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.585623E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00139267 eV/Angstrom + | Dipole correction potential jump : -0.14900484 eV + Time summed over all CPUs for potential: real work 4143.387 s, elapsed 4390.920 s + | RMS charge density error from multipole expansion : 0.426013E-01 + | Average real-space part of the electrostatic potential : -0.24832326 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11890.217 s, elapsed 12695.824 s + | Time get_set_full_local_matrix_scalapack: 1.971169 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.013 s + Finished solving standard eigenproblem + | Time : 21.780 s + Finished back-transformation of eigenvectors + | Time : 3.126 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98053554 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00361909 eV (relative to internal zero) + | Occupation number: 1.99890345 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97738686 eV (relative to internal zero) + | Occupation number: 0.65610975 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02623222 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02643389 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.18013147 Ha -13298398.98646832 eV + | XC energy correction : -34227.85189768 Ha -931387.23859696 eV + | XC potential correction : 44477.75448224 Ha 1210301.27891275 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 953.50352684 Ha 25946.15109093 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017558 Ha -0.00477776 eV + | --------------------------- + | Total energy : -839808.62426157 Ha -22852355.38119756 eV + | Total energy, T -> 0 : -839808.62443715 Ha -22852355.38597532 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62461273 Ha -22852355.39075309 eV + + Derived energy quantities: + | Kinetic energy : 852307.35582352 Ha 23192463.17149209 eV + | Electrostatic energy : -1657888.12818740 Ha -45113431.31409269 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271747 Ha -2.25085701 eV + | Sum of eigenvalues per atom : -26229.58379974 eV + | Total energy (T->0) per atom : -45073.67926228 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67927170 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.814156 s + Time summed over all CPUs for getting density from density matrix: real work 18239.756 s, elapsed 19973.815 s + Integration grid: deviation in total charge ( - N_e) = 3.128662E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4609E-01 + | Change of sum of eigenvalues : -0.6466E+02 eV + | Change of total energy : 0.3406E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.096 s 120.062 s + | Charge density update : 43.748 s 43.751 s + | Density mixing & preconditioning : 7.979 s 7.933 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.899 s 24.900 s + | Solution of K.-S. eqns. : 34.642 s 34.650 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 181742.760 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0028496030 + | Charge integration error : 0.0028496030 + | Normalization factor for density and gradient : 0.9999998056 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.554067E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147282E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.554217E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00126433 eV/Angstrom + | Dipole correction potential jump : -0.13527418 eV + Time summed over all CPUs for potential: real work 4142.230 s, elapsed 4396.581 s + | RMS charge density error from multipole expansion : 0.426069E-01 + | Average real-space part of the electrostatic potential : -0.24835092 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.334 s, elapsed 12707.702 s + | Time get_set_full_local_matrix_scalapack: 1.990414 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.008 s + Finished solving standard eigenproblem + | Time : 21.705 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97972304 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00449972 eV (relative to internal zero) + | Occupation number: 1.99954159 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97548119 eV (relative to internal zero) + | Occupation number: 0.54858051 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02901853 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02920918 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.32513348 Ha -13298375.72078913 eV + | XC energy correction : -34227.84696989 Ha -931387.10450488 eV + | XC potential correction : 44477.74760096 Ha 1210301.09166357 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 952.65036609 Ha 25922.93540569 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017590 Ha -0.00478658 eV + | --------------------------- + | Total energy : -839808.62437781 Ha -22852355.38436070 eV + | Total energy, T -> 0 : -839808.62455372 Ha -22852355.38914729 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62472962 Ha -22852355.39393387 eV + + Derived energy quantities: + | Kinetic energy : 852307.29658714 Ha 23192461.55958813 eV + | Electrostatic energy : -1657888.07399506 Ha -45113429.83944396 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271909 Ha -2.25090084 eV + | Sum of eigenvalues per atom : -26229.53791083 eV + | Total energy (T->0) per atom : -45073.67926854 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67927798 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.342 s + | Time get_set_full_local_matrix_scalapack: 1.828014 s + Time summed over all CPUs for getting density from density matrix: real work 18252.078 s, elapsed 20025.152 s + Integration grid: deviation in total charge ( - N_e) = 3.165042E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1699E-01 + | Change of sum of eigenvalues : 0.2327E+02 eV + | Change of total energy : -0.3163E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.188 s 120.155 s + | Charge density update : 43.879 s 43.880 s + | Density mixing & preconditioning : 7.975 s 7.929 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.922 s 24.924 s + | Solution of K.-S. eqns. : 34.571 s 34.578 s + | Total energy evaluation : 0.006 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 181942.922 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0030694532 + | Charge integration error : 0.0030694532 + | Normalization factor for density and gradient : 0.9999997906 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.454192E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147315E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.454205E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00140952 eV/Angstrom + | Dipole correction potential jump : -0.15080790 eV + Time summed over all CPUs for potential: real work 4143.023 s, elapsed 4392.433 s + | RMS charge density error from multipole expansion : 0.426089E-01 + | Average real-space part of the electrostatic potential : -0.24837333 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.326 s, elapsed 12704.615 s + | Time get_set_full_local_matrix_scalapack: 1.977045 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.162 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97923766 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00398744 eV (relative to internal zero) + | Occupation number: 1.99953500 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97569802 eV (relative to internal zero) + | Occupation number: 0.61666558 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828942 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02829154 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.53798585 Ha -13298381.51279673 eV + | XC energy correction : -34227.84144093 Ha -931386.95405419 eV + | XC potential correction : 44477.74001778 Ha 1210300.88531487 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 952.86544837 Ha 25928.78809224 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017621 Ha -0.00479480 eV + | --------------------------- + | Total energy : -839808.62420212 Ha -22852355.37957977 eV + | Total energy, T -> 0 : -839808.62437832 Ha -22852355.38437457 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62455453 Ha -22852355.38916938 eV + + Derived energy quantities: + | Kinetic energy : 852307.32285256 Ha 23192462.27430655 eV + | Electrostatic energy : -1657888.10561374 Ha -45113430.69983213 eV + | Energy correction for multipole + | error in Hartree potential : -0.08274275 Ha -2.25154478 eV + | Sum of eigenvalues per atom : -26229.54933490 eV + | Total energy (T->0) per atom : -45073.67925912 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926858 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.350 s + | Time get_set_full_local_matrix_scalapack: 1.819483 s + Time summed over all CPUs for getting density from density matrix: real work 18240.600 s, elapsed 19970.557 s + Integration grid: deviation in total charge ( - N_e) = 2.910383E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1997E-01 + | Change of sum of eigenvalues : -0.5792E+01 eV + | Change of total energy : 0.4781E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.075 s 120.092 s + | Charge density update : 43.753 s 43.755 s + | Density mixing & preconditioning : 7.993 s 7.996 s + | Hartree multipole update : 0.097 s 0.098 s + | Hartree multipole summation : 8.724 s 8.724 s + | Integration : 24.932 s 24.933 s + | Solution of K.-S. eqns. : 34.503 s 34.514 s + | Total energy evaluation : 0.011 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 182143.046 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0034964777 + | Charge integration error : 0.0034964777 + | Normalization factor for density and gradient : 0.9999997615 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.608035E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147466E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.608137E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00156242 eV/Angstrom + | Dipole correction potential jump : -0.16716736 eV + Time summed over all CPUs for potential: real work 4144.526 s, elapsed 4395.020 s + | RMS charge density error from multipole expansion : 0.426096E-01 + | Average real-space part of the electrostatic potential : -0.24839425 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.414 s, elapsed 12700.619 s + | Time get_set_full_local_matrix_scalapack: 1.968964 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.997 s + Finished solving standard eigenproblem + | Time : 21.532 s + Finished back-transformation of eigenvectors + | Time : 3.127 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97784529 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00216813 eV (relative to internal zero) + | Occupation number: 1.99941779 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97501912 eV (relative to internal zero) + | Occupation number: 0.68939128 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02714901 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02730108 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.97480453 Ha -13298366.18785346 eV + | XC energy correction : -34227.84764855 Ha -931387.12297223 eV + | XC potential correction : 44477.74763642 Ha 1210301.09262871 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 952.30085813 Ha 25913.42481028 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017330 Ha -0.00471562 eV + | --------------------------- + | Total energy : -839808.62420002 Ha -22852355.37952266 eV + | Total energy, T -> 0 : -839808.62437331 Ha -22852355.38423827 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62454661 Ha -22852355.38895389 eV + + Derived energy quantities: + | Kinetic energy : 852307.73964028 Ha 23192473.61567747 eV + | Electrostatic energy : -1657888.51619174 Ha -45113441.87222789 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281124 Ha -2.25340847 eV + | Sum of eigenvalues per atom : -26229.51910819 eV + | Total energy (T->0) per atom : -45073.67925885 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926815 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.379 s + | Time get_set_full_local_matrix_scalapack: 1.781630 s + Time summed over all CPUs for getting density from density matrix: real work 18239.371 s, elapsed 20005.236 s + Integration grid: deviation in total charge ( - N_e) = 2.655725E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1183E-01 + | Change of sum of eigenvalues : 0.1532E+02 eV + | Change of total energy : 0.5712E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.945 s 119.931 s + | Charge density update : 43.800 s 43.802 s + | Density mixing & preconditioning : 7.991 s 7.968 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.722 s 8.722 s + | Integration : 24.909 s 24.910 s + | Solution of K.-S. eqns. : 34.378 s 34.382 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 182343.026 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020376639 + | Charge integration error : 0.0020376639 + | Normalization factor for density and gradient : 0.9999998610 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.723756E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147553E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.724053E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00155263 eV/Angstrom + | Dipole correction potential jump : -0.16611949 eV + Time summed over all CPUs for potential: real work 4144.351 s, elapsed 4391.325 s + | RMS charge density error from multipole expansion : 0.426114E-01 + | Average real-space part of the electrostatic potential : -0.24840862 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.957 s, elapsed 12696.731 s + | Time get_set_full_local_matrix_scalapack: 1.983704 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.025 s + Finished solving standard eigenproblem + | Time : 21.522 s + Finished back-transformation of eigenvectors + | Time : 3.118 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97728156 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00154975 eV (relative to internal zero) + | Occupation number: 1.99940094 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97439934 eV (relative to internal zero) + | Occupation number: 0.68356210 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02715041 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02716449 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.57502963 Ha -13298355.30942490 eV + | XC energy correction : -34227.85372479 Ha -931387.28831504 eV + | XC potential correction : 44477.75523592 Ha 1210301.29942156 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 951.89957823 Ha 25902.50542858 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017329 Ha -0.00471551 eV + | --------------------------- + | Total energy : -839808.62418176 Ha -22852355.37902575 eV + | Total energy, T -> 0 : -839808.62435505 Ha -22852355.38374127 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62452834 Ha -22852355.38845678 eV + + Derived energy quantities: + | Kinetic energy : 852308.00437977 Ha 23192480.81960561 eV + | Electrostatic energy : -1657888.77483674 Ha -45113448.91031633 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283983 Ha -2.25418638 eV + | Sum of eigenvalues per atom : -26229.49765173 eV + | Total energy (T->0) per atom : -45073.67925787 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926717 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.347 s + | Time get_set_full_local_matrix_scalapack: 1.864031 s + Time summed over all CPUs for getting density from density matrix: real work 18234.753 s, elapsed 20009.865 s + Integration grid: deviation in total charge ( - N_e) = 3.074092E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1137E-01 + | Change of sum of eigenvalues : 0.1088E+02 eV + | Change of total energy : 0.4969E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.974 s 119.940 s + | Charge density update : 43.865 s 43.868 s + | Density mixing & preconditioning : 7.985 s 7.939 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.684 s 8.684 s + | Integration : 24.901 s 24.902 s + | Solution of K.-S. eqns. : 34.400 s 34.405 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 182543.016 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0030071350 + | Charge integration error : 0.0030071350 + | Normalization factor for density and gradient : 0.9999997949 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.635555E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147687E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.635320E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147473 eV/Angstrom + | Dipole correction potential jump : -0.15778544 eV + Time summed over all CPUs for potential: real work 4142.723 s, elapsed 4391.972 s + | RMS charge density error from multipole expansion : 0.426131E-01 + | Average real-space part of the electrostatic potential : -0.24843057 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.562 s, elapsed 12709.027 s + | Time get_set_full_local_matrix_scalapack: 1.977693 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.006 s + Finished solving standard eigenproblem + | Time : 21.587 s + Finished back-transformation of eigenvectors + | Time : 3.145 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97613180 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00114475 eV (relative to internal zero) + | Occupation number: 1.99959586 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97291526 eV (relative to internal zero) + | Occupation number: 0.64918956 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02822949 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02824217 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.69874742 Ha -13298331.46457260 eV + | XC energy correction : -34227.86260582 Ha -931387.52998009 eV + | XC potential correction : 44477.76636699 Ha 1210301.60231323 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 951.02108857 Ha 25878.60050865 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017499 Ha -0.00476175 eV + | --------------------------- + | Total energy : -839808.62413916 Ha -22852355.37786677 eV + | Total energy, T -> 0 : -839808.62431415 Ha -22852355.38262852 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62448915 Ha -22852355.38739027 eV + + Derived energy quantities: + | Kinetic energy : 852308.42478558 Ha 23192492.25942986 eV + | Electrostatic energy : -1657889.18631893 Ha -45113460.10731654 eV + | Energy correction for multipole + | error in Hartree potential : -0.08287490 Ha -2.25514074 eV + | Sum of eigenvalues per atom : -26229.45062046 eV + | Total energy (T->0) per atom : -45073.67925568 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926507 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.812321 s + Time summed over all CPUs for getting density from density matrix: real work 18238.426 s, elapsed 19980.822 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1027E-01 + | Change of sum of eigenvalues : 0.2384E+02 eV + | Change of total energy : 0.1159E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.971 s 119.934 s + | Charge density update : 43.758 s 43.761 s + | Density mixing & preconditioning : 7.978 s 7.932 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.685 s 8.686 s + | Integration : 24.925 s 24.927 s + | Solution of K.-S. eqns. : 34.468 s 34.474 s + | Total energy evaluation : 0.004 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 182742.998 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016365021 + | Charge integration error : 0.0016365021 + | Normalization factor for density and gradient : 0.9999998884 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.106766E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147792E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.107664E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00153152 eV/Angstrom + | Dipole correction potential jump : -0.16386072 eV + Time summed over all CPUs for potential: real work 4142.210 s, elapsed 4393.044 s + | RMS charge density error from multipole expansion : 0.426104E-01 + | Average real-space part of the electrostatic potential : -0.24843652 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11890.661 s, elapsed 12700.161 s + | Time get_set_full_local_matrix_scalapack: 1.961927 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.011 s + Finished solving standard eigenproblem + | Time : 21.733 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97501282 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00086727 eV (relative to internal zero) + | Occupation number: 1.99974419 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97182526 eV (relative to internal zero) + | Occupation number: 0.65214089 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02904202 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02904419 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17075415 Ha -13298317.09714489 eV + | XC energy correction : -34227.86605644 Ha -931387.62387625 eV + | XC potential correction : 44477.77074643 Ha 1210301.72148387 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.49214485 Ha 25864.20721771 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017480 Ha -0.00475667 eV + | --------------------------- + | Total energy : -839808.62416080 Ha -22852355.37845552 eV + | Total energy, T -> 0 : -839808.62433560 Ha -22852355.38321219 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62451041 Ha -22852355.38796886 eV + + Derived energy quantities: + | Kinetic energy : 852308.69501264 Ha 23192499.61268225 eV + | Electrostatic energy : -1657889.45311700 Ha -45113467.36726152 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290487 Ha -2.25595633 eV + | Sum of eigenvalues per atom : -26229.42228234 eV + | Total energy (T->0) per atom : -45073.67925683 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926621 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.347 s + | Time get_set_full_local_matrix_scalapack: 1.866714 s + Time summed over all CPUs for getting density from density matrix: real work 18242.994 s, elapsed 20026.377 s + Integration grid: deviation in total charge ( - N_e) = 2.946763E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5922E-02 + | Change of sum of eigenvalues : 0.1437E+02 eV + | Change of total energy : -0.5887E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.204 s 120.171 s + | Charge density update : 43.897 s 43.900 s + | Density mixing & preconditioning : 7.984 s 7.940 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.908 s 24.909 s + | Solution of K.-S. eqns. : 34.583 s 34.587 s + | Total energy evaluation : 0.008 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 182943.214 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9987742387 + | Charge integration error : -0.0012257613 + | Normalization factor for density and gradient : 1.0000000836 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.376783E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147836E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.377093E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148477 eV/Angstrom + | Dipole correction potential jump : -0.15885881 eV + Time summed over all CPUs for potential: real work 4142.460 s, elapsed 4392.962 s + | RMS charge density error from multipole expansion : 0.426068E-01 + | Average real-space part of the electrostatic potential : -0.24842267 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.666 s, elapsed 12706.724 s + | Time get_set_full_local_matrix_scalapack: 1.993837 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.975 s + Finished solving standard eigenproblem + | Time : 21.718 s + Finished back-transformation of eigenvectors + | Time : 3.123 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97615281 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052622 eV (relative to internal zero) + | Occupation number: 1.99943298 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97300077 eV (relative to internal zero) + | Occupation number: 0.65576627 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02752545 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02755435 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.74820486 Ha -13298332.81037806 eV + | XC energy correction : -34227.87063724 Ha -931387.74852612 eV + | XC potential correction : 44477.77692878 Ha 1210301.88971421 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 951.06801657 Ha 25879.87748465 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017471 Ha -0.00475399 eV + | --------------------------- + | Total energy : -839808.62413823 Ha -22852355.37784127 eV + | Total energy, T -> 0 : -839808.62431293 Ha -22852355.38259526 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62448764 Ha -22852355.38734924 eV + + Derived energy quantities: + | Kinetic energy : 852308.81637324 Ha 23192502.91507218 eV + | Electrostatic energy : -1657889.56987423 Ha -45113470.54438734 eV + | Energy correction for multipole + | error in Hartree potential : -0.08291353 Ha -2.25619202 eV + | Sum of eigenvalues per atom : -26229.45327491 eV + | Total energy (T->0) per atom : -45073.67925561 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926499 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.881415 s + Time summed over all CPUs for getting density from density matrix: real work 18235.909 s, elapsed 19989.118 s + Integration grid: deviation in total charge ( - N_e) = 3.092282E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7367E-02 + | Change of sum of eigenvalues : -0.1571E+02 eV + | Change of total energy : 0.6142E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.130 s 120.097 s + | Charge density update : 43.819 s 43.816 s + | Density mixing & preconditioning : 7.983 s 7.945 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.921 s 24.923 s + | Solution of K.-S. eqns. : 34.566 s 34.572 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 183143.361 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0010895447 + | Charge integration error : 0.0010895447 + | Normalization factor for density and gradient : 0.9999999257 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.328201E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147881E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.328578E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00151948 eV/Angstrom + | Dipole correction potential jump : -0.16257285 eV + Time summed over all CPUs for potential: real work 4154.523 s, elapsed 4394.165 s + | RMS charge density error from multipole expansion : 0.426063E-01 + | Average real-space part of the electrostatic potential : -0.24842883 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11901.588 s, elapsed 12756.139 s + | Time get_set_full_local_matrix_scalapack: 1.970084 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.996 s + Finished solving standard eigenproblem + | Time : 21.660 s + Finished back-transformation of eigenvectors + | Time : 3.135 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97529250 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00061325 eV (relative to internal zero) + | Occupation number: 1.99965758 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97211036 eV (relative to internal zero) + | Occupation number: 0.65269395 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02850289 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02850433 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.31202468 Ha -13298320.94131158 eV + | XC energy correction : -34227.87052648 Ha -931387.74551238 eV + | XC potential correction : 44477.77668871 Ha 1210301.88318169 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.63195808 Ha 25868.01172941 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017472 Ha -0.00475431 eV + | --------------------------- + | Total energy : -839808.62414585 Ha -22852355.37804883 eV + | Total energy, T -> 0 : -839808.62432057 Ha -22852355.38280314 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62449529 Ha -22852355.38755745 eV + + Derived energy quantities: + | Kinetic energy : 852308.90670267 Ha 23192505.37306085 eV + | Electrostatic energy : -1657889.66032204 Ha -45113473.00559729 eV + | Energy correction for multipole + | error in Hartree potential : -0.08292233 Ha -2.25643149 eV + | Sum of eigenvalues per atom : -26229.42986452 eV + | Total energy (T->0) per atom : -45073.67925602 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926540 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.875307 s + Time summed over all CPUs for getting density from density matrix: real work 18235.589 s, elapsed 19970.278 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5067E-02 + | Change of sum of eigenvalues : 0.1187E+02 eV + | Change of total energy : -0.2076E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.756 s 120.710 s + | Charge density update : 43.866 s 43.856 s + | Density mixing & preconditioning : 7.973 s 7.926 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.761 s 8.805 s + | Integration : 25.102 s 25.083 s + | Solution of K.-S. eqns. : 34.649 s 34.752 s + | Total energy evaluation : 0.118 s 0.023 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 183344.240 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999167809 + | Charge integration error : -0.0000832191 + | Normalization factor for density and gradient : 1.0000000057 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.151334E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147943E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.151516E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148576 eV/Angstrom + | Dipole correction potential jump : -0.15896527 eV + Time summed over all CPUs for potential: real work 4142.587 s, elapsed 4393.401 s + | RMS charge density error from multipole expansion : 0.426046E-01 + | Average real-space part of the electrostatic potential : -0.24842651 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.635 s, elapsed 12708.770 s + | Time get_set_full_local_matrix_scalapack: 1.988572 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.962 s + Finished solving standard eigenproblem + | Time : 21.589 s + Finished back-transformation of eigenvectors + | Time : 3.134 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543209 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00060778 eV (relative to internal zero) + | Occupation number: 1.99962968 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97215172 eV (relative to internal zero) + | Occupation number: 0.64270895 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845606 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.30537089 Ha -13298320.76025281 eV + | XC energy correction : -34227.87294046 Ha -931387.81120002 eV + | XC potential correction : 44477.77988127 Ha 1210301.97005559 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.62454006 Ha 25867.80987474 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017508 Ha -0.00476421 eV + | --------------------------- + | Total energy : -839808.62413151 Ha -22852355.37765846 eV + | Total energy, T -> 0 : -839808.62430659 Ha -22852355.38242266 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62448167 Ha -22852355.38718687 eV + + Derived energy quantities: + | Kinetic energy : 852309.03372908 Ha 23192508.82962554 eV + | Electrostatic energy : -1657889.78492013 Ha -45113476.39608397 eV + | Energy correction for multipole + | error in Hartree potential : -0.08292515 Ha -2.25650809 eV + | Sum of eigenvalues per atom : -26229.42950740 eV + | Total energy (T->0) per atom : -45073.67925527 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926467 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.363 s + | Time get_set_full_local_matrix_scalapack: 1.795757 s + Time summed over all CPUs for getting density from density matrix: real work 18232.979 s, elapsed 19995.968 s + Integration grid: deviation in total charge ( - N_e) = 3.201421E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5619E-02 + | Change of sum of eigenvalues : 0.1811E+00 eV + | Change of total energy : 0.3904E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.139 s 120.075 s + | Charge density update : 43.791 s 43.790 s + | Density mixing & preconditioning : 8.052 s 7.991 s + | Hartree multipole update : 0.136 s 0.138 s + | Hartree multipole summation : 8.748 s 8.746 s + | Integration : 24.928 s 24.925 s + | Solution of K.-S. eqns. : 34.430 s 34.432 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 183544.365 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0005772138 + | Charge integration error : 0.0005772138 + | Normalization factor for density and gradient : 0.9999999606 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.432092E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148094E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.431928E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00140449 eV/Angstrom + | Dipole correction potential jump : -0.15026971 eV + Time summed over all CPUs for potential: real work 4144.501 s, elapsed 4653.027 s + | RMS charge density error from multipole expansion : 0.426041E-01 + | Average real-space part of the electrostatic potential : -0.24843256 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.187 s, elapsed 12701.107 s + | Time get_set_full_local_matrix_scalapack: 1.927163 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.010 s + Finished solving standard eigenproblem + | Time : 21.525 s + Finished back-transformation of eigenvectors + | Time : 3.137 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97559282 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00065975 eV (relative to internal zero) + | Occupation number: 1.99960739 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97195977 eV (relative to internal zero) + | Occupation number: 0.60739849 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02869998 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02870658 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.15746612 Ha -13298316.73555907 eV + | XC energy correction : -34227.87832330 Ha -931387.95767444 eV + | XC potential correction : 44477.78680119 Ha 1210302.15835618 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.47508020 Ha 25863.74286504 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017567 Ha -0.00478036 eV + | --------------------------- + | Total energy : -839808.62414951 Ha -22852355.37814824 eV + | Total energy, T -> 0 : -839808.62432518 Ha -22852355.38292860 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62450086 Ha -22852355.38770896 eV + + Derived energy quantities: + | Kinetic energy : 852309.35459551 Ha 23192517.56084538 eV + | Electrostatic energy : -1657890.10042173 Ha -45113484.98131917 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293338 Ha -2.25673198 eV + | Sum of eigenvalues per atom : -26229.42156915 eV + | Total energy (T->0) per atom : -45073.67925627 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926570 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.416 s + | Time get_set_full_local_matrix_scalapack: 1.774190 s + Time summed over all CPUs for getting density from density matrix: real work 18237.700 s, elapsed 20015.504 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3667E-02 + | Change of sum of eigenvalues : 0.4025E+01 eV + | Change of total energy : -0.4898E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.436 s 120.405 s + | Charge density update : 43.846 s 43.854 s + | Density mixing & preconditioning : 7.993 s 7.947 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.196 s 9.196 s + | Integration : 24.910 s 24.910 s + | Solution of K.-S. eqns. : 34.348 s 34.358 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 183744.820 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0011423507 + | Charge integration error : 0.0011423507 + | Normalization factor for density and gradient : 0.9999999221 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.483236E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148212E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.483103E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146981 eV/Angstrom + | Dipole correction potential jump : -0.15725884 eV + Time summed over all CPUs for potential: real work 4143.591 s, elapsed 4391.633 s + | RMS charge density error from multipole expansion : 0.426042E-01 + | Average real-space part of the electrostatic potential : -0.24844207 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.881 s, elapsed 12697.448 s + | Time get_set_full_local_matrix_scalapack: 1.996065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.036 s + Finished solving standard eigenproblem + | Time : 21.587 s + Finished back-transformation of eigenvectors + | Time : 3.142 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97551044 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00031427 eV (relative to internal zero) + | Occupation number: 1.99954816 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97217645 eV (relative to internal zero) + | Occupation number: 0.63728533 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02813783 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02814297 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.29211134 Ha -13298320.39944212 eV + | XC energy correction : -34227.88026150 Ha -931388.01041563 eV + | XC potential correction : 44477.78916209 Ha 1210302.22259963 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.60932696 Ha 25867.39590507 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017506 Ha -0.00476372 eV + | --------------------------- + | Total energy : -839808.62412528 Ha -22852355.37748901 eV + | Total energy, T -> 0 : -839808.62430034 Ha -22852355.38225273 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62447541 Ha -22852355.38701645 eV + + Derived energy quantities: + | Kinetic energy : 852309.59389026 Ha 23192524.07238659 eV + | Electrostatic energy : -1657890.33775404 Ha -45113491.43945996 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295089 Ha -2.25720859 eV + | Sum of eigenvalues per atom : -26229.42879574 eV + | Total energy (T->0) per atom : -45073.67925494 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926433 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.921350 s + Time summed over all CPUs for getting density from density matrix: real work 18238.820 s, elapsed 20021.715 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6330E-02 + | Change of sum of eigenvalues : -0.3664E+01 eV + | Change of total energy : 0.6592E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.125 s 120.099 s + | Charge density update : 43.885 s 43.889 s + | Density mixing & preconditioning : 7.987 s 7.942 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.685 s 8.687 s + | Integration : 24.900 s 24.905 s + | Solution of K.-S. eqns. : 34.515 s 34.522 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 183944.968 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0009468694 + | Charge integration error : 0.0009468694 + | Normalization factor for density and gradient : 0.9999999354 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.137378E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148283E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.133849E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144933 eV/Angstrom + | Dipole correction potential jump : -0.15506707 eV + Time summed over all CPUs for potential: real work 4142.943 s, elapsed 4392.009 s + | RMS charge density error from multipole expansion : 0.426047E-01 + | Average real-space part of the electrostatic potential : -0.24845028 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.218 s, elapsed 12693.344 s + | Time get_set_full_local_matrix_scalapack: 1.934797 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.027 s + Finished solving standard eigenproblem + | Time : 21.606 s + Finished back-transformation of eigenvectors + | Time : 3.146 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97532938 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00044611 eV (relative to internal zero) + | Occupation number: 1.99961775 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97186381 eV (relative to internal zero) + | Occupation number: 0.62405863 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858231 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858246 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.14036457 Ha -13298316.27020233 eV + | XC energy correction : -34227.88094663 Ha -931388.02905903 eV + | XC potential correction : 44477.78992943 Ha 1210302.24348008 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.45749833 Ha 25863.26443797 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017540 Ha -0.00477296 eV + | --------------------------- + | Total energy : -839808.62412492 Ha -22852355.37747927 eV + | Total energy, T -> 0 : -839808.62430033 Ha -22852355.38225223 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62447573 Ha -22852355.38702519 eV + + Derived energy quantities: + | Kinetic energy : 852309.72957582 Ha 23192527.76457863 eV + | Electrostatic energy : -1657890.47275411 Ha -45113495.11299887 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295518 Ha -2.25732525 eV + | Sum of eigenvalues per atom : -26229.42065129 eV + | Total energy (T->0) per atom : -45073.67925494 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926435 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.859411 s + Time summed over all CPUs for getting density from density matrix: real work 18237.591 s, elapsed 20018.638 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2411E-02 + | Change of sum of eigenvalues : 0.4129E+01 eV + | Change of total energy : 0.9744E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.045 s 120.008 s + | Charge density update : 43.841 s 43.841 s + | Density mixing & preconditioning : 7.999 s 7.953 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.685 s 8.686 s + | Integration : 24.893 s 24.895 s + | Solution of K.-S. eqns. : 34.472 s 34.477 s + | Total energy evaluation : 0.005 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 184145.026 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002578754 + | Charge integration error : 0.0002578754 + | Normalization factor for density and gradient : 0.9999999824 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.683378E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148304E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.683357E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147265 eV/Angstrom + | Dipole correction potential jump : -0.15756218 eV + Time summed over all CPUs for potential: real work 4143.078 s, elapsed 4393.995 s + | RMS charge density error from multipole expansion : 0.426048E-01 + | Average real-space part of the electrostatic potential : -0.24845202 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.891 s, elapsed 12707.225 s + | Time get_set_full_local_matrix_scalapack: 1.990458 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.967 s + Finished solving standard eigenproblem + | Time : 21.719 s + Finished back-transformation of eigenvectors + | Time : 3.144 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97525260 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00042491 eV (relative to internal zero) + | Occupation number: 1.99962901 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97190154 eV (relative to internal zero) + | Occupation number: 0.63556330 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02852337 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16075965 Ha -13298316.82518052 eV + | XC energy correction : -34227.88099673 Ha -931388.03042220 eV + | XC potential correction : 44477.78996814 Ha 1210302.24453340 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.47790736 Ha 25863.81979595 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017514 Ha -0.00476568 eV + | --------------------------- + | Total energy : -839808.62412235 Ha -22852355.37740932 eV + | Total energy, T -> 0 : -839808.62429749 Ha -22852355.38217500 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62447262 Ha -22852355.38694068 eV + + Derived energy quantities: + | Kinetic energy : 852309.76843095 Ha 23192528.82188053 eV + | Electrostatic energy : -1657890.51155657 Ha -45113496.16886766 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295723 Ha -2.25738107 eV + | Sum of eigenvalues per atom : -26229.42174592 eV + | Total energy (T->0) per atom : -45073.67925478 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926418 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.870714 s + Time summed over all CPUs for getting density from density matrix: real work 18240.768 s, elapsed 20005.504 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2563E-02 + | Change of sum of eigenvalues : -0.5550E+00 eV + | Change of total energy : 0.6995E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.133 s 120.096 s + | Charge density update : 43.820 s 43.822 s + | Density mixing & preconditioning : 7.987 s 7.942 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.690 s + | Integration : 24.922 s 24.923 s + | Solution of K.-S. eqns. : 34.573 s 34.577 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 184345.170 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999668981 + | Charge integration error : -0.0000331019 + | Normalization factor for density and gradient : 1.0000000023 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.488942E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148369E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.490602E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145684 eV/Angstrom + | Dipole correction potential jump : -0.15587054 eV + Time summed over all CPUs for potential: real work 4142.709 s, elapsed 4398.590 s + | RMS charge density error from multipole expansion : 0.426041E-01 + | Average real-space part of the electrostatic potential : -0.24845107 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.519 s, elapsed 12700.128 s + | Time get_set_full_local_matrix_scalapack: 1.995369 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.000 s + Finished solving standard eigenproblem + | Time : 21.602 s + Finished back-transformation of eigenvectors + | Time : 3.168 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97537958 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00042206 eV (relative to internal zero) + | Occupation number: 1.99960220 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97204010 eV (relative to internal zero) + | Occupation number: 0.63673065 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02838196 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.18808581 Ha -13298317.56876325 eV + | XC energy correction : -34227.88401989 Ha -931388.11268664 eV + | XC potential correction : 44477.79392624 Ha 1210302.35223871 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.50429955 Ha 25864.53796409 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017518 Ha -0.00476699 eV + | --------------------------- + | Total energy : -839808.62412139 Ha -22852355.37738305 eV + | Total energy, T -> 0 : -839808.62429657 Ha -22852355.38215004 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62447175 Ha -22852355.38691703 eV + + Derived energy quantities: + | Kinetic energy : 852309.91207901 Ha 23192532.73074305 eV + | Electrostatic energy : -1657890.65218050 Ha -45113499.99543946 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295775 Ha -2.25739525 eV + | Sum of eigenvalues per atom : -26229.42321255 eV + | Total energy (T->0) per atom : -45073.67925473 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926414 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.304 s + | Time get_set_full_local_matrix_scalapack: 1.915882 s + Time summed over all CPUs for getting density from density matrix: real work 18235.203 s, elapsed 20016.519 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1502E-02 + | Change of sum of eigenvalues : -0.7436E+00 eV + | Change of total energy : 0.2627E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.162 s 120.127 s + | Charge density update : 43.888 s 43.890 s + | Density mixing & preconditioning : 7.995 s 7.950 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.908 s 24.909 s + | Solution of K.-S. eqns. : 34.515 s 34.527 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 184545.349 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998085972 + | Charge integration error : -0.0001914028 + | Normalization factor for density and gradient : 1.0000000131 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.580481E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148416E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.579776E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144468 eV/Angstrom + | Dipole correction potential jump : -0.15457042 eV + Time summed over all CPUs for potential: real work 4143.233 s, elapsed 4391.418 s + | RMS charge density error from multipole expansion : 0.426034E-01 + | Average real-space part of the electrostatic potential : -0.24844795 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.693 s, elapsed 12702.387 s + | Time get_set_full_local_matrix_scalapack: 1.959207 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.984 s + Finished solving standard eigenproblem + | Time : 21.567 s + Finished back-transformation of eigenvectors + | Time : 3.130 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97545228 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00050969 eV (relative to internal zero) + | Occupation number: 1.99960538 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97205360 eV (relative to internal zero) + | Occupation number: 0.63076860 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845608 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.19234527 Ha -13298317.68466922 eV + | XC energy correction : -34227.88692564 Ha -931388.19175620 eV + | XC potential correction : 44477.79776809 Ha 1210302.45678079 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.50762369 Ha 25864.62841844 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017532 Ha -0.00477071 eV + | --------------------------- + | Total energy : -839808.62412062 Ha -22852355.37736214 eV + | Total energy, T -> 0 : -839808.62429594 Ha -22852355.38213285 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62447126 Ha -22852355.38690356 eV + + Derived energy quantities: + | Kinetic energy : 852310.02145189 Ha 23192535.70693064 eV + | Electrostatic energy : -1657890.75864687 Ha -45113502.89253657 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295433 Ha -2.25730212 eV + | Sum of eigenvalues per atom : -26229.42344116 eV + | Total energy (T->0) per atom : -45073.67925470 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926411 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.852563 s + Time summed over all CPUs for getting density from density matrix: real work 18240.965 s, elapsed 19993.328 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1371E-02 + | Change of sum of eigenvalues : -0.1159E+00 eV + | Change of total energy : 0.2091E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.945 s 119.907 s + | Charge density update : 43.824 s 43.827 s + | Density mixing & preconditioning : 7.992 s 7.944 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.685 s 8.686 s + | Integration : 24.912 s 24.913 s + | Solution of K.-S. eqns. : 34.393 s 34.396 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 184745.307 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999081837 + | Charge integration error : -0.0000918163 + | Normalization factor for density and gradient : 1.0000000063 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.407535E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148460E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.407781E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145487 eV/Angstrom + | Dipole correction potential jump : -0.15566009 eV + Time summed over all CPUs for potential: real work 4144.371 s, elapsed 4661.466 s + | RMS charge density error from multipole expansion : 0.426027E-01 + | Average real-space part of the electrostatic potential : -0.24844543 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.221 s, elapsed 12704.656 s + | Time get_set_full_local_matrix_scalapack: 1.966140 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.027 s + Finished solving standard eigenproblem + | Time : 21.553 s + Finished back-transformation of eigenvectors + | Time : 3.132 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543309 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00053076 eV (relative to internal zero) + | Occupation number: 1.99961381 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206995 eV (relative to internal zero) + | Occupation number: 0.63434451 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02846081 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.19791868 Ha -13298317.83632933 eV + | XC energy correction : -34227.88927605 Ha -931388.25571406 eV + | XC potential correction : 44477.80087577 Ha 1210302.54134495 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.51244127 Ha 25864.75951135 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017522 Ha -0.00476790 eV + | --------------------------- + | Total energy : -839808.62411918 Ha -22852355.37732305 eV + | Total energy, T -> 0 : -839808.62429440 Ha -22852355.38209095 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446962 Ha -22852355.38685885 eV + + Derived energy quantities: + | Kinetic energy : 852310.12162842 Ha 23192538.43287281 eV + | Electrostatic energy : -1657890.85647155 Ha -45113505.55448180 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295237 Ha -2.25724893 eV + | Sum of eigenvalues per atom : -26229.42374029 eV + | Total energy (T->0) per atom : -45073.67925462 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926402 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.311 s + | Time get_set_full_local_matrix_scalapack: 1.895278 s + Time summed over all CPUs for getting density from density matrix: real work 18240.082 s, elapsed 20000.345 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1401E-02 + | Change of sum of eigenvalues : -0.1517E+00 eV + | Change of total energy : 0.3908E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.531 s 120.494 s + | Charge density update : 43.842 s 43.845 s + | Density mixing & preconditioning : 7.992 s 7.944 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 9.212 s 9.213 s + | Integration : 24.916 s 24.917 s + | Solution of K.-S. eqns. : 34.429 s 34.435 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 184945.855 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999593340 + | Charge integration error : -0.0000406660 + | Normalization factor for density and gradient : 1.0000000028 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.207338E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148486E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.207481E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144704 eV/Angstrom + | Dipole correction potential jump : -0.15482279 eV + Time summed over all CPUs for potential: real work 4143.103 s, elapsed 4392.172 s + | RMS charge density error from multipole expansion : 0.426024E-01 + | Average real-space part of the electrostatic potential : -0.24844450 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.506 s, elapsed 12704.905 s + | Time get_set_full_local_matrix_scalapack: 1.935023 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.020 s + Finished solving standard eigenproblem + | Time : 21.563 s + Finished back-transformation of eigenvectors + | Time : 3.127 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97544286 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00053589 eV (relative to internal zero) + | Occupation number: 1.99961285 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97205441 eV (relative to internal zero) + | Occupation number: 0.63179734 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02848148 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02848151 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17810448 Ha -13298317.29715755 eV + | XC energy correction : -34227.89051254 Ha -931388.28936076 eV + | XC potential correction : 44477.80250504 Ha 1210302.58567966 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.49223474 Ha 25864.20966369 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017528 Ha -0.00476973 eV + | --------------------------- + | Total energy : -839808.62411874 Ha -22852355.37731092 eV + | Total energy, T -> 0 : -839808.62429402 Ha -22852355.38208066 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446931 Ha -22852355.38685039 eV + + Derived energy quantities: + | Kinetic energy : 852310.18030975 Ha 23192540.02967303 eV + | Electrostatic energy : -1657890.91391595 Ha -45113507.11762319 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295163 Ha -2.25722877 eV + | Sum of eigenvalues per atom : -26229.42267684 eV + | Total energy (T->0) per atom : -45073.67925460 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926400 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.311 s + | Time get_set_full_local_matrix_scalapack: 1.892012 s + Time summed over all CPUs for getting density from density matrix: real work 18238.231 s, elapsed 20019.630 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7004E-03 + | Change of sum of eigenvalues : 0.5392E+00 eV + | Change of total energy : 0.1213E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.010 s 119.971 s + | Charge density update : 43.877 s 43.880 s + | Density mixing & preconditioning : 7.995 s 7.945 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.686 s 8.686 s + | Integration : 24.916 s 24.918 s + | Solution of K.-S. eqns. : 34.396 s 34.400 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 185145.875 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000675452 + | Charge integration error : 0.0000675452 + | Normalization factor for density and gradient : 0.9999999954 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.699859E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148507E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.700595E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145073 eV/Angstrom + | Dipole correction potential jump : -0.15521771 eV + Time summed over all CPUs for potential: real work 4142.395 s, elapsed 4394.677 s + | RMS charge density error from multipole expansion : 0.426022E-01 + | Average real-space part of the electrostatic potential : -0.24844451 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.140 s, elapsed 12701.529 s + | Time get_set_full_local_matrix_scalapack: 1.995603 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.010 s + Finished solving standard eigenproblem + | Time : 21.625 s + Finished back-transformation of eigenvectors + | Time : 3.139 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97540654 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052707 eV (relative to internal zero) + | Occupation number: 1.99961853 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97204131 eV (relative to internal zero) + | Occupation number: 0.63413377 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02848577 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02849191 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16351423 Ha -13298316.90013667 eV + | XC energy correction : -34227.89105450 Ha -931388.30410800 eV + | XC potential correction : 44477.80321380 Ha 1210302.60496603 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.47747798 Ha 25863.80811181 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017523 Ha -0.00476818 eV + | --------------------------- + | Total energy : -839808.62411844 Ha -22852355.37730279 eV + | Total energy, T -> 0 : -839808.62429367 Ha -22852355.38207097 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446889 Ha -22852355.38683916 eV + + Derived energy quantities: + | Kinetic energy : 852310.22361471 Ha 23192541.20806094 eV + | Electrostatic energy : -1657890.95667865 Ha -45113508.28125572 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295155 Ha -2.25722653 eV + | Sum of eigenvalues per atom : -26229.42189376 eV + | Total energy (T->0) per atom : -45073.67925458 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926398 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.908478 s + Time summed over all CPUs for getting density from density matrix: real work 18244.926 s, elapsed 20016.411 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6745E-03 + | Change of sum of eigenvalues : 0.3970E+00 eV + | Change of total energy : 0.8135E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.148 s 120.111 s + | Charge density update : 43.889 s 43.890 s + | Density mixing & preconditioning : 7.993 s 7.948 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.691 s 8.691 s + | Integration : 24.911 s 24.911 s + | Solution of K.-S. eqns. : 34.523 s 34.529 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240614, Time : 185346.036 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000064047 + | Charge integration error : 0.0000064047 + | Normalization factor for density and gradient : 0.9999999996 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.719976E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148515E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.718980E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145230 eV/Angstrom + | Dipole correction potential jump : -0.15538498 eV + Time summed over all CPUs for potential: real work 4142.767 s, elapsed 4392.482 s + | RMS charge density error from multipole expansion : 0.426021E-01 + | Average real-space part of the electrostatic potential : -0.24844445 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11890.136 s, elapsed 12695.819 s + | Time get_set_full_local_matrix_scalapack: 1.933210 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.016 s + Finished solving standard eigenproblem + | Time : 21.684 s + Finished back-transformation of eigenvectors + | Time : 3.131 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543523 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052528 eV (relative to internal zero) + | Occupation number: 1.99961223 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97208371 eV (relative to internal zero) + | Occupation number: 0.63551666 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02844157 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845017 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.18525842 Ha -13298317.49182598 eV + | XC energy correction : -34227.89118420 Ha -931388.30763755 eV + | XC potential correction : 44477.80338478 Ha 1210302.60961873 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.49918092 Ha 25864.39867888 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017519 Ha -0.00476710 eV + | --------------------------- + | Total energy : -839808.62411840 Ha -22852355.37730188 eV + | Total energy, T -> 0 : -839808.62429359 Ha -22852355.38206898 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446878 Ha -22852355.38683608 eV + + Derived energy quantities: + | Kinetic energy : 852310.23911858 Ha 23192541.62994276 eV + | Electrostatic energy : -1657890.97205278 Ha -45113508.69960708 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295128 Ha -2.25721909 eV + | Sum of eigenvalues per atom : -26229.42306080 eV + | Total energy (T->0) per atom : -45073.67925457 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926398 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.872306 s + Time summed over all CPUs for getting density from density matrix: real work 18239.085 s, elapsed 20002.592 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4913E-03 + | Change of sum of eigenvalues : -0.5917E+00 eV + | Change of total energy : 0.9092E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.078 s 120.037 s + | Charge density update : 43.837 s 43.838 s + | Density mixing & preconditioning : 7.993 s 7.946 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.687 s + | Integration : 24.900 s 24.900 s + | Solution of K.-S. eqns. : 34.520 s 34.526 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240614, Time : 185546.122 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001530489 + | Charge integration error : 0.0001530489 + | Normalization factor for density and gradient : 0.9999999896 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.565918E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148536E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.566143E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145121 eV/Angstrom + | Dipole correction potential jump : -0.15526834 eV + Time summed over all CPUs for potential: real work 4142.656 s, elapsed 4392.513 s + | RMS charge density error from multipole expansion : 0.426022E-01 + | Average real-space part of the electrostatic potential : -0.24844571 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.613 s, elapsed 12700.689 s + | Time get_set_full_local_matrix_scalapack: 1.969917 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.014 s + Finished solving standard eigenproblem + | Time : 21.573 s + Finished back-transformation of eigenvectors + | Time : 3.150 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97538965 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052298 eV (relative to internal zero) + | Occupation number: 1.99962114 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97202391 eV (relative to internal zero) + | Occupation number: 0.63408231 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02849907 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02850390 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.15347225 Ha -13298316.62688035 eV + | XC energy correction : -34227.89141446 Ha -931388.31390320 eV + | XC potential correction : 44477.80366689 Ha 1210302.61729532 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.46734316 Ha 25863.53232935 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017521 Ha -0.00476783 eV + | --------------------------- + | Total energy : -839808.62411815 Ha -22852355.37729484 eV + | Total energy, T -> 0 : -839808.62429336 Ha -22852355.38206267 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446857 Ha -22852355.38683050 eV + + Derived energy quantities: + | Kinetic energy : 852310.27913193 Ha 23192542.71876133 eV + | Electrostatic energy : -1657891.01183561 Ha -45113509.78215297 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295151 Ha -2.25722552 eV + | Sum of eigenvalues per atom : -26229.42135479 eV + | Total energy (T->0) per atom : -45073.67925456 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926397 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 2.028879 s + Time summed over all CPUs for getting density from density matrix: real work 18240.687 s, elapsed 20035.883 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4882E-03 + | Change of sum of eigenvalues : 0.8649E+00 eV + | Change of total energy : 0.7042E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.252 s 120.220 s + | Charge density update : 44.046 s 44.051 s + | Density mixing & preconditioning : 7.986 s 7.942 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.686 s 8.687 s + | Integration : 24.909 s 24.910 s + | Solution of K.-S. eqns. : 34.471 s 34.477 s + | Total energy evaluation : 0.017 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240614, Time : 185746.393 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999822 + | Charge integration error : -0.0000000178 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.361337E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148543E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.361328E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144835 eV/Angstrom + | Dipole correction potential jump : -0.15496230 eV + Time summed over all CPUs for potential: real work 4143.435 s, elapsed 4394.750 s + | RMS charge density error from multipole expansion : 0.426021E-01 + | Average real-space part of the electrostatic potential : -0.24844570 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.303 s, elapsed 12704.327 s + | Time get_set_full_local_matrix_scalapack: 1.974919 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.993 s + Finished solving standard eigenproblem + | Time : 21.570 s + Finished back-transformation of eigenvectors + | Time : 3.134 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542638 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051595 eV (relative to internal zero) + | Occupation number: 1.99961213 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97205485 eV (relative to internal zero) + | Occupation number: 0.63350059 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02846110 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02846894 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16776315 Ha -13298317.01575570 eV + | XC energy correction : -34227.89155143 Ha -931388.31763013 eV + | XC potential correction : 44477.80384623 Ha 1210302.62217544 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48159178 Ha 25863.92005421 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017523 Ha -0.00476824 eV + | --------------------------- + | Total energy : -839808.62411805 Ha -22852355.37729214 eV + | Total energy, T -> 0 : -839808.62429328 Ha -22852355.38206038 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446851 Ha -22852355.38682861 eV + + Derived energy quantities: + | Kinetic energy : 852310.29205828 Ha 23192543.07050509 eV + | Electrostatic energy : -1657891.02462490 Ha -45113510.13016710 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295140 Ha -2.25722238 eV + | Sum of eigenvalues per atom : -26229.42212181 eV + | Total energy (T->0) per atom : -45073.67925456 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926396 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.338 s + | Time get_set_full_local_matrix_scalapack: 2.056768 s + Time summed over all CPUs for getting density from density matrix: real work 18244.269 s, elapsed 20037.251 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4132E-03 + | Change of sum of eigenvalues : -0.3889E+00 eV + | Change of total energy : 0.2699E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.280 s 120.243 s + | Charge density update : 44.102 s 44.105 s + | Density mixing & preconditioning : 8.000 s 7.952 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.699 s 8.700 s + | Integration : 24.915 s 24.916 s + | Solution of K.-S. eqns. : 34.425 s 34.429 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240614, Time : 185946.680 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000502817 + | Charge integration error : 0.0000502817 + | Normalization factor for density and gradient : 0.9999999966 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.690017E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148556E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.689662E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145655 eV/Angstrom + | Dipole correction potential jump : -0.15584024 eV + Time summed over all CPUs for potential: real work 4143.587 s, elapsed 4396.588 s + | RMS charge density error from multipole expansion : 0.426020E-01 + | Average real-space part of the electrostatic potential : -0.24844539 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.529 s, elapsed 12706.594 s + | Time get_set_full_local_matrix_scalapack: 1.975515 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.986 s + Finished solving standard eigenproblem + | Time : 21.531 s + Finished back-transformation of eigenvectors + | Time : 3.144 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97536272 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049936 eV (relative to internal zero) + | Occupation number: 1.99962182 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97202243 eV (relative to internal zero) + | Occupation number: 0.63665004 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02847693 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02847983 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.14707890 Ha -13298316.45290838 eV + | XC energy correction : -34227.89182005 Ha -931388.32493973 eV + | XC potential correction : 44477.80420316 Ha 1210302.63188795 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.46081915 Ha 25863.35480200 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017515 Ha -0.00476599 eV + | --------------------------- + | Total energy : -839808.62411812 Ha -22852355.37729412 eV + | Total energy, T -> 0 : -839808.62429327 Ha -22852355.38206011 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446841 Ha -22852355.38682610 eV + + Derived energy quantities: + | Kinetic energy : 852310.31910223 Ha 23192543.80640835 eV + | Electrostatic energy : -1657891.05140030 Ha -45113510.85876273 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295090 Ha -2.25720897 eV + | Sum of eigenvalues per atom : -26229.42101165 eV + | Total energy (T->0) per atom : -45073.67925456 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926396 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.850105 s + Time summed over all CPUs for getting density from density matrix: real work 18244.099 s, elapsed 19992.662 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4174E-03 + | Change of sum of eigenvalues : 0.5628E+00 eV + | Change of total energy : -0.1983E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.922 s 119.891 s + | Charge density update : 43.785 s 43.787 s + | Density mixing & preconditioning : 7.987 s 7.946 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 24.920 s 24.921 s + | Solution of K.-S. eqns. : 34.392 s 34.397 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240614, Time : 190146.620 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999801022 + | Charge integration error : -0.0000198978 + | Normalization factor for density and gradient : 1.0000000014 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.182551E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148563E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.182657E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145355 eV/Angstrom + | Dipole correction potential jump : -0.15551859 eV + Time summed over all CPUs for potential: real work 4143.414 s, elapsed 4393.279 s + | RMS charge density error from multipole expansion : 0.426019E-01 + | Average real-space part of the electrostatic potential : -0.24844485 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.717 s, elapsed 12698.688 s + | Time get_set_full_local_matrix_scalapack: 1.975560 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.038 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.139 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97539255 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049415 eV (relative to internal zero) + | Occupation number: 1.99961463 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97204600 eV (relative to internal zero) + | Occupation number: 0.63601776 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02844815 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02844840 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.15515072 Ha -13298316.67255378 eV + | XC energy correction : -34227.89202373 Ha -931388.33048211 eV + | XC potential correction : 44477.80447835 Ha 1210302.63937631 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.46881979 Ha 25863.57251059 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017517 Ha -0.00476673 eV + | --------------------------- + | Total energy : -839808.62411778 Ha -22852355.37728494 eV + | Total energy, T -> 0 : -839808.62429296 Ha -22852355.38205168 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446813 Ha -22852355.38681841 eV + + Derived energy quantities: + | Kinetic energy : 852310.33297235 Ha 23192544.18383358 eV + | Electrostatic energy : -1657891.06506640 Ha -45113511.23063641 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295028 Ha -2.25719204 eV + | Sum of eigenvalues per atom : -26229.42144488 eV + | Total energy (T->0) per atom : -45073.67925454 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926394 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.833273 s + Time summed over all CPUs for getting density from density matrix: real work 18242.359 s, elapsed 20012.970 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5510E-03 + | Change of sum of eigenvalues : -0.2196E+00 eV + | Change of total energy : 0.9180E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.035 s 120.000 s + | Charge density update : 43.825 s 43.828 s + | Density mixing & preconditioning : 7.993 s 7.949 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.688 s 8.689 s + | Integration : 24.905 s 24.906 s + | Solution of K.-S. eqns. : 34.482 s 34.487 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240614, Time : 190346.668 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999545032 + | Charge integration error : -0.0000454968 + | Normalization factor for density and gradient : 1.0000000031 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.739942E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148570E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.739617E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145296 eV/Angstrom + | Dipole correction potential jump : -0.15545599 eV + Time summed over all CPUs for potential: real work 4142.981 s, elapsed 4394.865 s + | RMS charge density error from multipole expansion : 0.426017E-01 + | Average real-space part of the electrostatic potential : -0.24844379 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.104 s, elapsed 12702.895 s + | Time get_set_full_local_matrix_scalapack: 1.995637 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.006 s + Finished solving standard eigenproblem + | Time : 21.596 s + Finished back-transformation of eigenvectors + | Time : 3.141 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97541573 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00050631 eV (relative to internal zero) + | Occupation number: 1.99961234 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206613 eV (relative to internal zero) + | Occupation number: 0.63571021 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02844019 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02844405 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16546255 Ha -13298316.95315309 eV + | XC energy correction : -34227.89234469 Ha -931388.33921588 eV + | XC potential correction : 44477.80491526 Ha 1210302.65126507 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.47901584 Ha 25863.84995931 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017519 Ha -0.00476711 eV + | --------------------------- + | Total energy : -839808.62411762 Ha -22852355.37728055 eV + | Total energy, T -> 0 : -839808.62429281 Ha -22852355.38204766 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446800 Ha -22852355.38681477 eV + + Derived energy quantities: + | Kinetic energy : 852310.34649320 Ha 23192544.55175474 eV + | Electrostatic energy : -1657891.07826614 Ha -45113511.58981942 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294895 Ha -2.25715588 eV + | Sum of eigenvalues per atom : -26229.42199833 eV + | Total energy (T->0) per atom : -45073.67925453 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926393 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.306 s + | Time get_set_full_local_matrix_scalapack: 1.841457 s + Time summed over all CPUs for getting density from density matrix: real work 18238.122 s, elapsed 19972.394 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2671E-03 + | Change of sum of eigenvalues : -0.2806E+00 eV + | Change of total energy : 0.4391E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.953 s 119.915 s + | Charge density update : 43.728 s 43.730 s + | Density mixing & preconditioning : 7.990 s 7.944 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 24.913 s 24.914 s + | Solution of K.-S. eqns. : 34.488 s 34.494 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240614, Time : 190546.634 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000271777 + | Charge integration error : 0.0000271777 + | Normalization factor for density and gradient : 0.9999999981 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.126623E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148574E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.126110E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145121 eV/Angstrom + | Dipole correction potential jump : -0.15526854 eV + Time summed over all CPUs for potential: real work 4142.886 s, elapsed 4394.192 s + | RMS charge density error from multipole expansion : 0.426016E-01 + | Average real-space part of the electrostatic potential : -0.24844368 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.538 s, elapsed 12701.946 s + | Time get_set_full_local_matrix_scalapack: 1.930755 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.020 s + Finished solving standard eigenproblem + | Time : 21.720 s + Finished back-transformation of eigenvectors + | Time : 3.119 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97540598 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051405 eV (relative to internal zero) + | Occupation number: 1.99961596 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97204198 eV (relative to internal zero) + | Occupation number: 0.63425886 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02847207 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02847862 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.15387313 Ha -13298316.63778883 eV + | XC energy correction : -34227.89240275 Ha -931388.34079579 eV + | XC potential correction : 44477.80499390 Ha 1210302.65340510 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.46740596 Ha 25863.53403818 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017522 Ha -0.00476804 eV + | --------------------------- + | Total energy : -839808.62411750 Ha -22852355.37727730 eV + | Total energy, T -> 0 : -839808.62429272 Ha -22852355.38204534 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446795 Ha -22852355.38681338 eV + + Derived energy quantities: + | Kinetic energy : 852310.35360126 Ha 23192544.74517490 eV + | Electrostatic energy : -1657891.08531602 Ha -45113511.78165641 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294851 Ha -2.25714376 eV + | Sum of eigenvalues per atom : -26229.42137631 eV + | Total energy (T->0) per atom : -45073.67925453 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926393 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.844215 s + Time summed over all CPUs for getting density from density matrix: real work 18237.814 s, elapsed 19971.336 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2111E-03 + | Change of sum of eigenvalues : 0.3154E+00 eV + | Change of total energy : 0.3253E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.026 s 119.987 s + | Charge density update : 43.745 s 43.747 s + | Density mixing & preconditioning : 7.992 s 7.946 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.690 s 8.690 s + | Integration : 24.911 s 24.912 s + | Solution of K.-S. eqns. : 34.545 s 34.550 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240614, Time : 190746.671 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999884378 + | Charge integration error : -0.0000115622 + | Normalization factor for density and gradient : 1.0000000008 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.289670E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148574E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.289657E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145249 eV/Angstrom + | Dipole correction potential jump : -0.15540530 eV + Time summed over all CPUs for potential: real work 4142.405 s, elapsed 4393.435 s + | RMS charge density error from multipole expansion : 0.426015E-01 + | Average real-space part of the electrostatic potential : -0.24844310 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.199 s, elapsed 12693.527 s + | Time get_set_full_local_matrix_scalapack: 1.994153 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.022 s + Finished solving standard eigenproblem + | Time : 21.573 s + Finished back-transformation of eigenvectors + | Time : 3.158 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97540527 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00051306 eV (relative to internal zero) + | Occupation number: 1.99961590 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97204414 eV (relative to internal zero) + | Occupation number: 0.63454741 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02846892 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02847378 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.15540995 Ha -13298316.67960798 eV + | XC energy correction : -34227.89234350 Ha -931388.33918368 eV + | XC potential correction : 44477.80492705 Ha 1210302.65158592 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.46895040 Ha 25863.57606470 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017521 Ha -0.00476770 eV + | --------------------------- + | Total energy : -839808.62411749 Ha -22852355.37727701 eV + | Total energy, T -> 0 : -839808.62429270 Ha -22852355.38204471 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446791 Ha -22852355.38681241 eV + + Derived energy quantities: + | Kinetic energy : 852310.35153225 Ha 23192544.68887433 eV + | Electrostatic energy : -1657891.08330624 Ha -45113511.72696766 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294800 Ha -2.25712984 eV + | Sum of eigenvalues per atom : -26229.42145879 eV + | Total energy (T->0) per atom : -45073.67925453 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926393 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.893571 s + Time summed over all CPUs for getting density from density matrix: real work 18244.912 s, elapsed 19997.082 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2007E-03 + | Change of sum of eigenvalues : -0.4182E-01 eV + | Change of total energy : 0.2946E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.067 s 120.032 s + | Charge density update : 43.837 s 43.839 s + | Density mixing & preconditioning : 7.992 s 7.945 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.688 s 8.689 s + | Integration : 24.895 s 24.896 s + | Solution of K.-S. eqns. : 34.499 s 34.506 s + | Total energy evaluation : 0.004 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240614, Time : 190946.750 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999478486 + | Charge integration error : -0.0000521514 + | Normalization factor for density and gradient : 1.0000000036 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.700845E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148570E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.701027E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145301 eV/Angstrom + | Dipole correction potential jump : -0.15546104 eV + Time summed over all CPUs for potential: real work 4142.614 s, elapsed 4395.008 s + | RMS charge density error from multipole expansion : 0.426014E-01 + | Average real-space part of the electrostatic potential : -0.24844213 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.620 s, elapsed 12707.194 s + | Time get_set_full_local_matrix_scalapack: 1.964836 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.991 s + Finished solving standard eigenproblem + | Time : 21.539 s + Finished back-transformation of eigenvectors + | Time : 3.129 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543115 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052009 eV (relative to internal zero) + | Occupation number: 1.99961200 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207298 eV (relative to internal zero) + | Occupation number: 0.63484635 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02844711 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02844957 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17136779 Ha -13298317.11384271 eV + | XC energy correction : -34227.89226440 Ha -931388.33703121 eV + | XC potential correction : 44477.80484082 Ha 1210302.64923951 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48491536 Ha 25864.01049340 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017521 Ha -0.00476759 eV + | --------------------------- + | Total energy : -839808.62411749 Ha -22852355.37727697 eV + | Total energy, T -> 0 : -839808.62429269 Ha -22852355.38204456 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446790 Ha -22852355.38681216 eV + + Derived energy quantities: + | Kinetic energy : 852310.34366185 Ha 23192544.47470976 eV + | Electrostatic energy : -1657891.07551494 Ha -45113511.51495552 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294719 Ha -2.25710784 eV + | Sum of eigenvalues per atom : -26229.42231527 eV + | Total energy (T->0) per atom : -45073.67925453 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926393 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.368 s + | Time get_set_full_local_matrix_scalapack: 1.841514 s + Time summed over all CPUs for getting density from density matrix: real work 18242.936 s, elapsed 20002.861 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1455E-03 + | Change of sum of eigenvalues : -0.4342E+00 eV + | Change of total energy : 0.3485E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.973 s 119.941 s + | Charge density update : 43.847 s 43.850 s + | Density mixing & preconditioning : 7.989 s 7.946 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 8.692 s 8.692 s + | Integration : 24.921 s 24.923 s + | Solution of K.-S. eqns. : 34.380 s 34.385 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240614, Time : 191146.742 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999984659 + | Charge integration error : -0.0000015341 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.317880E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148571E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.318034E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145319 eV/Angstrom + | Dipole correction potential jump : -0.15548031 eV + Time summed over all CPUs for potential: real work 4143.322 s, elapsed 4394.058 s + | RMS charge density error from multipole expansion : 0.426013E-01 + | Average real-space part of the electrostatic potential : -0.24844193 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.288 s, elapsed 12701.448 s + | Time get_set_full_local_matrix_scalapack: 1.993598 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.005 s + Finished solving standard eigenproblem + | Time : 21.547 s + Finished back-transformation of eigenvectors + | Time : 3.131 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543332 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052787 eV (relative to internal zero) + | Occupation number: 1.99961316 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207491 eV (relative to internal zero) + | Occupation number: 0.63482252 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845295 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845638 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17315922 Ha -13298317.16259023 eV + | XC energy correction : -34227.89226928 Ha -931388.33716388 eV + | XC potential correction : 44477.80485130 Ha 1210302.64952458 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48670123 Ha 25864.05908925 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017521 Ha -0.00476770 eV + | --------------------------- + | Total energy : -839808.62411746 Ha -22852355.37727623 eV + | Total energy, T -> 0 : -839808.62429267 Ha -22852355.38204393 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446788 Ha -22852355.38681163 eV + + Derived energy quantities: + | Kinetic energy : 852310.34434091 Ha 23192544.49318799 eV + | Electrostatic energy : -1657891.07618910 Ha -45113511.53330034 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294687 Ha -2.25709926 eV + | Sum of eigenvalues per atom : -26229.42241142 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926393 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.819756 s + Time summed over all CPUs for getting density from density matrix: real work 18239.659 s, elapsed 20018.070 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1215E-03 + | Change of sum of eigenvalues : -0.4875E-01 eV + | Change of total energy : 0.7413E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.979 s 119.941 s + | Charge density update : 43.819 s 43.821 s + | Density mixing & preconditioning : 7.991 s 7.943 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.910 s 24.911 s + | Solution of K.-S. eqns. : 34.428 s 34.434 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240614, Time : 191346.735 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999996810 + | Charge integration error : -0.0000003190 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.431740E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148576E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.431834E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145311 eV/Angstrom + | Dipole correction potential jump : -0.15547166 eV + Time summed over all CPUs for potential: real work 4143.273 s, elapsed 4394.556 s + | RMS charge density error from multipole expansion : 0.426012E-01 + | Average real-space part of the electrostatic potential : -0.24844154 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.496 s, elapsed 12702.302 s + | Time get_set_full_local_matrix_scalapack: 2.013797 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.042 s + Finished solving standard eigenproblem + | Time : 21.622 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543173 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00053754 eV (relative to internal zero) + | Occupation number: 1.99961550 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207272 eV (relative to internal zero) + | Occupation number: 0.63476154 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02846482 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02846986 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17129002 Ha -13298317.11172657 eV + | XC energy correction : -34227.89234289 Ha -931388.33916704 eV + | XC potential correction : 44477.80495625 Ha 1210302.65238063 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48480076 Ha 25864.00737484 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017521 Ha -0.00476779 eV + | --------------------------- + | Total energy : -839808.62411738 Ha -22852355.37727410 eV + | Total energy, T -> 0 : -839808.62429260 Ha -22852355.38204189 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446781 Ha -22852355.38680968 eV + + Derived energy quantities: + | Kinetic energy : 852310.35192691 Ha 23192544.69961348 eV + | Electrostatic energy : -1657891.08370140 Ha -45113511.73772053 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294621 Ha -2.25708129 eV + | Sum of eigenvalues per atom : -26229.42231110 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 2.037292 s + Time summed over all CPUs for getting density from density matrix: real work 18240.104 s, elapsed 19990.179 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9390E-04 + | Change of sum of eigenvalues : 0.5086E-01 eV + | Change of total energy : 0.2132E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.261 s 120.222 s + | Charge density update : 43.969 s 43.972 s + | Density mixing & preconditioning : 7.993 s 7.945 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 24.912 s 24.913 s + | Solution of K.-S. eqns. : 34.554 s 34.558 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240614, Time : 191547.004 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999862823 + | Charge integration error : -0.0000137177 + | Normalization factor for density and gradient : 1.0000000009 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.201661E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148576E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.201874E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145357 eV/Angstrom + | Dipole correction potential jump : -0.15552075 eV + Time summed over all CPUs for potential: real work 4143.065 s, elapsed 4396.519 s + | RMS charge density error from multipole expansion : 0.426012E-01 + | Average real-space part of the electrostatic potential : -0.24844135 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.988 s, elapsed 12700.089 s + | Time get_set_full_local_matrix_scalapack: 2.044454 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.013 s + Finished solving standard eigenproblem + | Time : 21.577 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543999 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00053466 eV (relative to internal zero) + | Occupation number: 1.99961319 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97208574 eV (relative to internal zero) + | Occupation number: 0.63524130 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02844892 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845270 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17733274 Ha -13298317.27615746 eV + | XC energy correction : -34227.89234792 Ha -931388.33930388 eV + | XC potential correction : 44477.80496658 Ha 1210302.65266155 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.49083818 Ha 25864.17166148 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476742 eV + | --------------------------- + | Total energy : -839808.62411739 Ha -22852355.37727427 eV + | Total energy, T -> 0 : -839808.62429259 Ha -22852355.38204170 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446779 Ha -22852355.38680912 eV + + Derived energy quantities: + | Kinetic energy : 852310.35311819 Ha 23192544.73202996 eV + | Electrostatic energy : -1657891.08488766 Ha -45113511.77000035 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294612 Ha -2.25707870 eV + | Sum of eigenvalues per atom : -26229.42263542 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.884883 s + Time summed over all CPUs for getting density from density matrix: real work 18236.611 s, elapsed 19984.537 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7395E-04 + | Change of sum of eigenvalues : -0.1644E+00 eV + | Change of total energy : -0.1774E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.260 s 120.226 s + | Charge density update : 43.798 s 43.801 s + | Density mixing & preconditioning : 7.993 s 7.950 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.908 s 24.909 s + | Solution of K.-S. eqns. : 34.727 s 34.731 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240614, Time : 191747.279 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000193812 + | Charge integration error : 0.0000193812 + | Normalization factor for density and gradient : 0.9999999987 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.430497E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148580E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.431137E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145307 eV/Angstrom + | Dipole correction potential jump : -0.15546788 eV + Time summed over all CPUs for potential: real work 4141.993 s, elapsed 4394.728 s + | RMS charge density error from multipole expansion : 0.426012E-01 + | Average real-space part of the electrostatic potential : -0.24844148 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.356 s, elapsed 12708.171 s + | Time get_set_full_local_matrix_scalapack: 1.995370 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.015 s + Finished solving standard eigenproblem + | Time : 21.729 s + Finished back-transformation of eigenvectors + | Time : 3.121 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543429 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00053660 eV (relative to internal zero) + | Occupation number: 1.99961477 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207648 eV (relative to internal zero) + | Occupation number: 0.63488245 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02846012 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02846475 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17316177 Ha -13298317.16265959 eV + | XC energy correction : -34227.89235513 Ha -931388.33949994 eV + | XC potential correction : 44477.80497587 Ha 1210302.65291451 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48666517 Ha 25864.05810806 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017521 Ha -0.00476764 eV + | --------------------------- + | Total energy : -839808.62411734 Ha -22852355.37727292 eV + | Total energy, T -> 0 : -839808.62429255 Ha -22852355.38204056 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446776 Ha -22852355.38680821 eV + + Derived energy quantities: + | Kinetic energy : 852310.35904035 Ha 23192544.89317994 eV + | Electrostatic energy : -1657891.09080256 Ha -45113511.93095291 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294617 Ha -2.25708010 eV + | Sum of eigenvalues per atom : -26229.42241156 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.328 s + | Time get_set_full_local_matrix_scalapack: 1.849938 s + Time summed over all CPUs for getting density from density matrix: real work 18242.392 s, elapsed 19965.445 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5933E-04 + | Change of sum of eigenvalues : 0.1135E+00 eV + | Change of total energy : 0.1356E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.108 s 120.073 s + | Charge density update : 43.748 s 43.750 s + | Density mixing & preconditioning : 7.995 s 7.949 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 24.923 s 24.925 s + | Solution of K.-S. eqns. : 34.612 s 34.615 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240614, Time : 191947.398 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999992317 + | Charge integration error : -0.0000007683 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.483182E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148581E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.483641E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145312 eV/Angstrom + | Dipole correction potential jump : -0.15547342 eV + Time summed over all CPUs for potential: real work 4142.577 s, elapsed 4392.977 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844147 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.258 s, elapsed 12705.659 s + | Time get_set_full_local_matrix_scalapack: 1.971384 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.023 s + Finished solving standard eigenproblem + | Time : 21.631 s + Finished back-transformation of eigenvectors + | Time : 3.150 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543886 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00053405 eV (relative to internal zero) + | Occupation number: 1.99961330 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97208238 eV (relative to internal zero) + | Occupation number: 0.63501609 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845167 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845571 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17653725 Ha -13298317.25451109 eV + | XC energy correction : -34227.89234926 Ha -931388.33934041 eV + | XC potential correction : 44477.80496899 Ha 1210302.65272707 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.49004169 Ha 25864.14998782 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476754 eV + | --------------------------- + | Total energy : -839808.62411733 Ha -22852355.37727257 eV + | Total energy, T -> 0 : -839808.62429253 Ha -22852355.38204011 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446773 Ha -22852355.38680764 eV + + Derived energy quantities: + | Kinetic energy : 852310.36014788 Ha 23192544.92331735 eV + | Electrostatic energy : -1657891.09191594 Ha -45113511.96124950 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294628 Ha -2.25708305 eV + | Sum of eigenvalues per atom : -26229.42259272 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.326 s + | Time get_set_full_local_matrix_scalapack: 1.850321 s + Time summed over all CPUs for getting density from density matrix: real work 18244.047 s, elapsed 19989.498 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5269E-04 + | Change of sum of eigenvalues : -0.9185E-01 eV + | Change of total energy : 0.3485E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.038 s 120.005 s + | Charge density update : 43.791 s 43.793 s + | Density mixing & preconditioning : 7.962 s 7.919 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.688 s 8.688 s + | Integration : 24.918 s 24.919 s + | Solution of K.-S. eqns. : 34.531 s 34.540 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240614, Time : 192147.455 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000078498 + | Charge integration error : 0.0000078498 + | Normalization factor for density and gradient : 0.9999999995 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.240415E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148582E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.240474E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145371 eV/Angstrom + | Dipole correction potential jump : -0.15553649 eV + Time summed over all CPUs for potential: real work 4142.958 s, elapsed 4393.447 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844151 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.848 s, elapsed 12700.465 s + | Time get_set_full_local_matrix_scalapack: 1.962353 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.998 s + Finished solving standard eigenproblem + | Time : 21.617 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543078 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00053088 eV (relative to internal zero) + | Occupation number: 1.99961432 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207691 eV (relative to internal zero) + | Occupation number: 0.63528018 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845397 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845799 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17350223 Ha -13298317.17192393 eV + | XC energy correction : -34227.89236560 Ha -931388.33978508 eV + | XC potential correction : 44477.80499071 Ha 1210302.65331830 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48700128 Ha 25864.06725404 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476735 eV + | --------------------------- + | Total energy : -839808.62411733 Ha -22852355.37727263 eV + | Total energy, T -> 0 : -839808.62429253 Ha -22852355.38203998 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446772 Ha -22852355.38680733 eV + + Derived energy quantities: + | Kinetic energy : 852310.36229702 Ha 23192544.98179844 eV + | Electrostatic energy : -1657891.09404874 Ha -45113512.01928599 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294644 Ha -2.25708740 eV + | Sum of eigenvalues per atom : -26229.42242983 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.415 s + | Time get_set_full_local_matrix_scalapack: 1.788971 s + Time summed over all CPUs for getting density from density matrix: real work 18241.364 s, elapsed 19979.235 s + Integration grid: deviation in total charge ( - N_e) = 3.346941E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4123E-04 + | Change of sum of eigenvalues : 0.8259E-01 eV + | Change of total energy : -0.6019E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.973 s 119.935 s + | Charge density update : 43.795 s 43.798 s + | Density mixing & preconditioning : 7.995 s 7.947 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.688 s 8.689 s + | Integration : 24.908 s 24.909 s + | Solution of K.-S. eqns. : 34.444 s 34.451 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240614, Time : 192347.437 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999982250 + | Charge integration error : -0.0000017750 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.626226E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148582E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.625757E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145327 eV/Angstrom + | Dipole correction potential jump : -0.15548931 eV + Time summed over all CPUs for potential: real work 4143.671 s, elapsed 4394.184 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844149 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11890.633 s, elapsed 12699.579 s + | Time get_set_full_local_matrix_scalapack: 1.946843 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.028 s + Finished solving standard eigenproblem + | Time : 21.669 s + Finished back-transformation of eigenvectors + | Time : 3.120 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97543218 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052759 eV (relative to internal zero) + | Occupation number: 1.99961334 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207734 eV (relative to internal zero) + | Occupation number: 0.63518175 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845025 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845403 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17326424 Ha -13298317.16544789 eV + | XC energy correction : -34227.89239862 Ha -931388.34068361 eV + | XC potential correction : 44477.80503477 Ha 1210302.65451718 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48675226 Ha 25864.06047803 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476742 eV + | --------------------------- + | Total energy : -839808.62411732 Ha -22852355.37727223 eV + | Total energy, T -> 0 : -839808.62429251 Ha -22852355.38203965 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446771 Ha -22852355.38680707 eV + + Derived energy quantities: + | Kinetic energy : 852310.36342876 Ha 23192545.01259482 eV + | Electrostatic energy : -1657891.09514745 Ha -45113512.04918345 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294658 Ha -2.25709117 eV + | Sum of eigenvalues per atom : -26229.42241706 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.897797 s + Time summed over all CPUs for getting density from density matrix: real work 18198.532 s, elapsed 19984.931 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5728E-04 + | Change of sum of eigenvalues : 0.6476E-02 eV + | Change of total energy : 0.3960E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.160 s 120.134 s + | Charge density update : 43.851 s 43.852 s + | Density mixing & preconditioning : 8.004 s 7.961 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.704 s 8.704 s + | Integration : 24.922 s 24.924 s + | Solution of K.-S. eqns. : 34.527 s 34.531 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240614, Time : 192547.626 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000019968 + | Charge integration error : 0.0000019968 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.663803E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.663576E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145295 eV/Angstrom + | Dipole correction potential jump : -0.15545462 eV + Time summed over all CPUs for potential: real work 4144.062 s, elapsed 4396.778 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844150 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.141 s, elapsed 12699.732 s + | Time get_set_full_local_matrix_scalapack: 1.937626 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.916 s + Finished solving standard eigenproblem + | Time : 21.452 s + Finished back-transformation of eigenvectors + | Time : 3.067 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542979 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052606 eV (relative to internal zero) + | Occupation number: 1.99961352 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207373 eV (relative to internal zero) + | Occupation number: 0.63505856 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845233 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845636 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.17085425 Ha -13298317.09986858 eV + | XC energy correction : -34227.89244525 Ha -931388.34195242 eV + | XC potential correction : 44477.80509621 Ha 1210302.65618916 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48432747 Ha 25863.99449612 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476750 eV + | --------------------------- + | Total energy : -839808.62411729 Ha -22852355.37727168 eV + | Total energy, T -> 0 : -839808.62429250 Ha -22852355.38203918 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446770 Ha -22852355.38680668 eV + + Derived energy quantities: + | Kinetic energy : 852310.36515115 Ha 23192545.05946342 eV + | Electrostatic energy : -1657891.09682319 Ha -45113512.09478268 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294670 Ha -2.25709444 eV + | Sum of eigenvalues per atom : -26229.42228771 eV + | Total energy (T->0) per atom : -45073.67925452 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.836937 s + Time summed over all CPUs for getting density from density matrix: real work 18201.565 s, elapsed 19931.530 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2862E-04 + | Change of sum of eigenvalues : 0.6558E-01 eV + | Change of total energy : 0.5512E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.608 s 119.577 s + | Charge density update : 43.663 s 43.665 s + | Density mixing & preconditioning : 7.998 s 7.953 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.708 s 8.708 s + | Integration : 24.909 s 24.910 s + | Solution of K.-S. eqns. : 34.179 s 34.188 s + | Total energy evaluation : 0.005 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240614, Time : 192747.254 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000022692 + | Charge integration error : 0.0000022692 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.561087E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.555368E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145286 eV/Angstrom + | Dipole correction potential jump : -0.15544552 eV + Time summed over all CPUs for potential: real work 4142.834 s, elapsed 4392.913 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844151 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.964 s, elapsed 12704.050 s + | Time get_set_full_local_matrix_scalapack: 2.003660 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.870 s + Finished solving standard eigenproblem + | Time : 21.466 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542668 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052491 eV (relative to internal zero) + | Occupation number: 1.99961393 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97207005 eV (relative to internal zero) + | Occupation number: 0.63500137 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845486 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845911 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16866911 Ha -13298317.04040799 eV + | XC energy correction : -34227.89248692 Ha -931388.34308615 eV + | XC potential correction : 44477.80515085 Ha 1210302.65767599 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48212937 Ha 25863.93468258 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476753 eV + | --------------------------- + | Total energy : -839808.62411729 Ha -22852355.37727151 eV + | Total energy, T -> 0 : -839808.62429249 Ha -22852355.38203904 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446770 Ha -22852355.38680657 eV + + Derived energy quantities: + | Kinetic energy : 852310.36661495 Ha 23192545.09929542 eV + | Electrostatic energy : -1657891.09824532 Ha -45113512.13348079 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294681 Ha -2.25709741 eV + | Sum of eigenvalues per atom : -26229.42217043 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.872459 s + Time summed over all CPUs for getting density from density matrix: real work 18203.326 s, elapsed 19890.158 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2181E-04 + | Change of sum of eigenvalues : 0.5946E-01 eV + | Change of total energy : 0.1679E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.629 s 119.592 s + | Charge density update : 43.628 s 43.630 s + | Density mixing & preconditioning : 7.991 s 7.944 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.688 s 8.688 s + | Integration : 24.915 s 24.916 s + | Solution of K.-S. eqns. : 34.269 s 34.273 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240614, Time : 192946.898 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999993168 + | Charge integration error : -0.0000006832 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.451274E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148584E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.451328E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145305 eV/Angstrom + | Dipole correction potential jump : -0.15546523 eV + Time summed over all CPUs for potential: real work 4142.574 s, elapsed 4392.497 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844149 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.280 s, elapsed 12696.573 s + | Time get_set_full_local_matrix_scalapack: 1.975586 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.904 s + Finished solving standard eigenproblem + | Time : 21.541 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.97542545 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052364 eV (relative to internal zero) + | Occupation number: 1.99961392 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206969 eV (relative to internal zero) + | Occupation number: 0.63508968 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845395 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845806 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16839007 Ha -13298317.03281501 eV + | XC energy correction : -34227.89250117 Ha -931388.34347395 eV + | XC potential correction : 44477.80516988 Ha 1210302.65819378 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48184555 Ha 25863.92695960 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476746 eV + | --------------------------- + | Total energy : -839808.62411729 Ha -22852355.37727154 eV + | Total energy, T -> 0 : -839808.62429249 Ha -22852355.38203900 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446769 Ha -22852355.38680647 eV + + Derived energy quantities: + | Kinetic energy : 852310.36703376 Ha 23192545.11069182 eV + | Electrostatic energy : -1657891.09864988 Ha -45113512.14448941 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294685 Ha -2.25709855 eV + | Sum of eigenvalues per atom : -26229.42215545 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 1.887908 s + Time summed over all CPUs for getting density from density matrix: real work 18202.247 s, elapsed 19983.541 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1817E-04 + | Change of sum of eigenvalues : 0.7593E-02 eV + | Change of total energy : -0.2534E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.845 s 119.808 s + | Charge density update : 43.801 s 43.803 s + | Density mixing & preconditioning : 7.981 s 7.932 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.686 s 8.687 s + | Integration : 24.900 s 24.901 s + | Solution of K.-S. eqns. : 34.300 s 34.332 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240614, Time : 193146.757 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999992429 + | Charge integration error : -0.0000007571 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.340310E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148584E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.340183E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145285 eV/Angstrom + | Dipole correction potential jump : -0.15544399 eV + Time summed over all CPUs for potential: real work 4142.703 s, elapsed 4393.096 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844147 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.222 s, elapsed 12699.992 s + | Time get_set_full_local_matrix_scalapack: 2.000916 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.893 s + Finished solving standard eigenproblem + | Time : 21.448 s + Finished back-transformation of eigenvectors + | Time : 3.127 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542542 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052275 eV (relative to internal zero) + | Occupation number: 1.99961374 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206865 eV (relative to internal zero) + | Occupation number: 0.63498722 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845410 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845824 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16776453 Ha -13298317.01579312 eV + | XC energy correction : -34227.89252396 Ha -931388.34409403 eV + | XC potential correction : 44477.80520033 Ha 1210302.65902234 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48121236 Ha 25863.90972967 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476755 eV + | --------------------------- + | Total energy : -839808.62411727 Ha -22852355.37727110 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203865 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680619 eV + + Derived energy quantities: + | Kinetic energy : 852310.36777136 Ha 23192545.13076279 eV + | Electrostatic energy : -1657891.09936467 Ha -45113512.16393986 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294687 Ha -2.25709930 eV + | Sum of eigenvalues per atom : -26229.42212188 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.976596 s + Time summed over all CPUs for getting density from density matrix: real work 18204.500 s, elapsed 19962.645 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1712E-04 + | Change of sum of eigenvalues : 0.1702E-01 eV + | Change of total energy : 0.4403E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.780 s 119.744 s + | Charge density update : 43.835 s 43.838 s + | Density mixing & preconditioning : 7.991 s 7.944 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.688 s 8.688 s + | Integration : 24.907 s 24.908 s + | Solution of K.-S. eqns. : 34.218 s 34.225 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240614, Time : 193346.550 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000009031 + | Charge integration error : 0.0000009031 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.887818E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148584E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.887901E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145284 eV/Angstrom + | Dipole correction potential jump : -0.15544300 eV + Time summed over all CPUs for potential: real work 4143.198 s, elapsed 4415.731 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844147 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.410 s, elapsed 12708.061 s + | Time get_set_full_local_matrix_scalapack: 2.012316 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.914 s + Finished solving standard eigenproblem + | Time : 21.386 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542536 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052306 eV (relative to internal zero) + | Occupation number: 1.99961382 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206841 eV (relative to internal zero) + | Occupation number: 0.63496928 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845464 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845883 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16770685 Ha -13298317.01422362 eV + | XC energy correction : -34227.89252498 Ha -931388.34412197 eV + | XC potential correction : 44477.80520177 Ha 1210302.65906157 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48115427 Ha 25863.90814893 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476756 eV + | --------------------------- + | Total energy : -839808.62411727 Ha -22852355.37727105 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203862 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680618 eV + + Derived energy quantities: + | Kinetic energy : 852310.36776275 Ha 23192545.13052864 eV + | Electrostatic energy : -1657891.09935504 Ha -45113512.16367772 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294689 Ha -2.25709975 eV + | Sum of eigenvalues per atom : -26229.42211878 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 2.013471 s + Time summed over all CPUs for getting density from density matrix: real work 18201.656 s, elapsed 19896.495 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1520E-04 + | Change of sum of eigenvalues : 0.1569E-02 eV + | Change of total energy : 0.5069E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.723 s 119.689 s + | Charge density update : 43.762 s 43.764 s + | Density mixing & preconditioning : 7.994 s 7.948 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.755 s 8.755 s + | Integration : 24.923 s 24.924 s + | Solution of K.-S. eqns. : 34.150 s 34.155 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240614, Time : 193546.291 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000002187 + | Charge integration error : 0.0000002187 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.337063E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148584E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.334738E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145289 eV/Angstrom + | Dipole correction potential jump : -0.15544859 eV + Time summed over all CPUs for potential: real work 4143.310 s, elapsed 4394.101 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844147 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.502 s, elapsed 12700.773 s + | Time get_set_full_local_matrix_scalapack: 1.991739 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.432 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542524 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052327 eV (relative to internal zero) + | Occupation number: 1.99961389 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206841 eV (relative to internal zero) + | Occupation number: 0.63498200 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845486 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845899 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16774743 Ha -13298317.01532788 eV + | XC energy correction : -34227.89251879 Ha -931388.34395351 eV + | XC potential correction : 44477.80519404 Ha 1210302.65885114 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48119639 Ha 25863.90929498 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476756 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727123 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203878 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446769 Ha -22852355.38680634 eV + + Derived energy quantities: + | Kinetic energy : 852310.36732174 Ha 23192545.11852821 eV + | Electrostatic energy : -1657891.09892023 Ha -45113512.15184593 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294692 Ha -2.25710045 eV + | Sum of eigenvalues per atom : -26229.42212096 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.875176 s + Time summed over all CPUs for getting density from density matrix: real work 18205.068 s, elapsed 19961.541 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1512E-04 + | Change of sum of eigenvalues : -0.1104E-02 eV + | Change of total energy : -0.1774E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.696 s 119.657 s + | Charge density update : 43.744 s 43.747 s + | Density mixing & preconditioning : 7.993 s 7.945 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.908 s 24.910 s + | Solution of K.-S. eqns. : 34.218 s 34.224 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240614, Time : 193745.993 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999981608 + | Charge integration error : -0.0000018392 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.180723E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.180166E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145308 eV/Angstrom + | Dipole correction potential jump : -0.15546849 eV + Time summed over all CPUs for potential: real work 4142.716 s, elapsed 4392.443 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844144 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.772 s, elapsed 12703.264 s + | Time get_set_full_local_matrix_scalapack: 1.995935 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.436 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542491 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052239 eV (relative to internal zero) + | Occupation number: 1.99961377 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206899 eV (relative to internal zero) + | Occupation number: 0.63507358 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845340 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845737 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16805691 Ha -13298317.02374922 eV + | XC energy correction : -34227.89250793 Ha -931388.34365792 eV + | XC potential correction : 44477.80518076 Ha 1210302.65848974 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48150828 Ha 25863.91778208 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476748 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727127 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203875 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680624 eV + + Derived energy quantities: + | Kinetic energy : 852310.36683582 Ha 23192545.10530565 eV + | Electrostatic energy : -1657891.09844517 Ha -45113512.13891900 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294694 Ha -2.25710098 eV + | Sum of eigenvalues per atom : -26229.42213757 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.886735 s + Time summed over all CPUs for getting density from density matrix: real work 18197.248 s, elapsed 19940.882 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1214E-04 + | Change of sum of eigenvalues : -0.8421E-02 eV + | Change of total energy : -0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.776 s 119.745 s + | Charge density update : 43.724 s 43.726 s + | Density mixing & preconditioning : 7.989 s 7.948 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.689 s 8.689 s + | Integration : 24.915 s 24.917 s + | Solution of K.-S. eqns. : 34.321 s 34.324 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240614, Time : 193945.788 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000007478 + | Charge integration error : 0.0000007478 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.392132E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148584E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.392483E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145303 eV/Angstrom + | Dipole correction potential jump : -0.15546354 eV + Time summed over all CPUs for potential: real work 4142.306 s, elapsed 4391.457 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844144 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.173 s, elapsed 12692.677 s + | Time get_set_full_local_matrix_scalapack: 1.982465 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.877 s + Finished solving standard eigenproblem + | Time : 21.539 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542447 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052267 eV (relative to internal zero) + | Occupation number: 1.99961392 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206814 eV (relative to internal zero) + | Occupation number: 0.63503167 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845453 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845865 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16771951 Ha -13298317.01456805 eV + | XC energy correction : -34227.89250388 Ha -931388.34354764 eV + | XC potential correction : 44477.80517560 Ha 1210302.65834944 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48117199 Ha 25863.90863097 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476751 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727124 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203875 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680627 eV + + Derived energy quantities: + | Kinetic energy : 852310.36685829 Ha 23192545.10591702 eV + | Electrostatic energy : -1657891.09847169 Ha -45113512.13964061 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294693 Ha -2.25710091 eV + | Sum of eigenvalues per atom : -26229.42211946 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.306 s + | Time get_set_full_local_matrix_scalapack: 1.842236 s + Time summed over all CPUs for getting density from density matrix: real work 18204.190 s, elapsed 19940.486 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6100E-05 + | Change of sum of eigenvalues : 0.9181E-02 eV + | Change of total energy : 0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.621 s 119.584 s + | Charge density update : 43.666 s 43.668 s + | Density mixing & preconditioning : 7.987 s 7.941 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.685 s 8.686 s + | Integration : 24.893 s 24.894 s + | Solution of K.-S. eqns. : 34.248 s 34.255 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240614, Time : 194145.437 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999989976 + | Charge integration error : -0.0000010024 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.430460E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.411766E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145305 eV/Angstrom + | Dipole correction potential jump : -0.15546524 eV + Time summed over all CPUs for potential: real work 4142.943 s, elapsed 4392.510 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844143 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.908 s, elapsed 12695.243 s + | Time get_set_full_local_matrix_scalapack: 1.994916 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.402 s + Finished back-transformation of eigenvectors + | Time : 3.122 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542486 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052240 eV (relative to internal zero) + | Occupation number: 1.99961379 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206876 eV (relative to internal zero) + | Occupation number: 0.63505518 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845364 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845772 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16803662 Ha -13298317.02319698 eV + | XC energy correction : -34227.89250326 Ha -931388.34353086 eV + | XC potential correction : 44477.80517496 Ha 1210302.65833191 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48148912 Ha 25863.91726070 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476750 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727119 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203869 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680619 eV + + Derived energy quantities: + | Kinetic energy : 852310.36675627 Ha 23192545.10314092 eV + | Electrostatic energy : -1657891.09837029 Ha -45113512.13688125 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294693 Ha -2.25710090 eV + | Sum of eigenvalues per atom : -26229.42213648 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.309 s + | Time get_set_full_local_matrix_scalapack: 1.922707 s + Time summed over all CPUs for getting density from density matrix: real work 18197.326 s, elapsed 19945.093 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4010E-05 + | Change of sum of eigenvalues : -0.8629E-02 eV + | Change of total energy : 0.5069E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.671 s 119.620 s + | Charge density update : 43.759 s 43.762 s + | Density mixing & preconditioning : 8.008 s 7.948 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.898 s 24.899 s + | Solution of K.-S. eqns. : 34.179 s 34.184 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240614, Time : 194345.107 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998829 + | Charge integration error : -0.0000001171 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.905314E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.904973E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145307 eV/Angstrom + | Dipole correction potential jump : -0.15546751 eV + Time summed over all CPUs for potential: real work 4143.345 s, elapsed 4393.026 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844143 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.159 s, elapsed 12699.552 s + | Time get_set_full_local_matrix_scalapack: 1.991345 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.898 s + Finished solving standard eigenproblem + | Time : 21.393 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542425 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052249 eV (relative to internal zero) + | Occupation number: 1.99961393 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206815 eV (relative to internal zero) + | Occupation number: 0.63505499 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845433 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845847 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16776714 Ha -13298317.01586422 eV + | XC energy correction : -34227.89249823 Ha -931388.34339390 eV + | XC potential correction : 44477.80516843 Ha 1210302.65815420 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48122115 Ha 25863.90996866 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476750 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727121 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203871 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680621 eV + + Derived energy quantities: + | Kinetic energy : 852310.36651612 Ha 23192545.09660613 eV + | Electrostatic energy : -1657891.09813517 Ha -45113512.13048343 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294693 Ha -2.25710083 eV + | Sum of eigenvalues per atom : -26229.42212202 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.366 s + | Time get_set_full_local_matrix_scalapack: 1.849154 s + Time summed over all CPUs for getting density from density matrix: real work 18204.995 s, elapsed 19971.282 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4036E-05 + | Change of sum of eigenvalues : 0.7333E-02 eV + | Change of total energy : -0.1901E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.675 s 119.638 s + | Charge density update : 43.792 s 43.794 s + | Density mixing & preconditioning : 7.995 s 7.949 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.906 s 24.908 s + | Solution of K.-S. eqns. : 34.155 s 34.158 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240614, Time : 194544.791 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999991684 + | Charge integration error : -0.0000008316 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.494415E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.497305E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145302 eV/Angstrom + | Dipole correction potential jump : -0.15546224 eV + Time summed over all CPUs for potential: real work 4143.656 s, elapsed 4391.538 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844143 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.754 s, elapsed 12698.651 s + | Time get_set_full_local_matrix_scalapack: 1.939016 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.938 s + Finished solving standard eigenproblem + | Time : 21.410 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542469 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052249 eV (relative to internal zero) + | Occupation number: 1.99961384 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206843 eV (relative to internal zero) + | Occupation number: 0.63503830 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845407 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845819 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16791340 Ha -13298317.01984398 eV + | XC energy correction : -34227.89249547 Ha -931388.34331893 eV + | XC potential correction : 44477.80516485 Ha 1210302.65805683 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48136822 Ha 25863.91397081 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476751 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727122 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203873 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680625 eV + + Derived energy quantities: + | Kinetic energy : 852310.36628480 Ha 23192545.09031140 eV + | Electrostatic energy : -1657891.09790660 Ha -45113512.12426370 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294692 Ha -2.25710061 eV + | Sum of eigenvalues per atom : -26229.42212987 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.954356 s + Time summed over all CPUs for getting density from density matrix: real work 18203.488 s, elapsed 19929.255 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4530E-05 + | Change of sum of eigenvalues : -0.3980E-02 eV + | Change of total energy : -0.1267E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.666 s 119.635 s + | Charge density update : 43.760 s 43.762 s + | Density mixing & preconditioning : 7.991 s 7.949 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.685 s 8.686 s + | Integration : 24.904 s 24.906 s + | Solution of K.-S. eqns. : 34.186 s 34.191 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240614, Time : 194744.473 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999527 + | Charge integration error : -0.0000000473 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.428177E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.428379E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145302 eV/Angstrom + | Dipole correction potential jump : -0.15546269 eV + Time summed over all CPUs for potential: real work 4142.860 s, elapsed 4392.979 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844143 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.515 s, elapsed 12701.857 s + | Time get_set_full_local_matrix_scalapack: 1.994085 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.462 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542457 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052264 eV (relative to internal zero) + | Occupation number: 1.99961389 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206827 eV (relative to internal zero) + | Occupation number: 0.63503429 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845437 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845851 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16787415 Ha -13298317.01877616 eV + | XC energy correction : -34227.89249085 Ha -931388.34319309 eV + | XC potential correction : 44477.80515875 Ha 1210302.65789085 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48133046 Ha 25863.91294313 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476751 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727123 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203875 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680626 eV + + Derived energy quantities: + | Kinetic energy : 852310.36609011 Ha 23192545.08501367 eV + | Electrostatic energy : -1657891.09771654 Ha -45113512.11909182 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294692 Ha -2.25710045 eV + | Sum of eigenvalues per atom : -26229.42212776 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.895196 s + Time summed over all CPUs for getting density from density matrix: real work 18205.491 s, elapsed 19921.692 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2542E-05 + | Change of sum of eigenvalues : 0.1068E-02 eV + | Change of total energy : -0.1267E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.677 s 119.644 s + | Charge density update : 43.679 s 43.682 s + | Density mixing & preconditioning : 7.992 s 7.949 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.911 s 24.912 s + | Solution of K.-S. eqns. : 34.257 s 34.261 s + | Total energy evaluation : 0.005 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240614, Time : 194944.167 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000382 + | Charge integration error : 0.0000000382 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.101833E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.101802E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145303 eV/Angstrom + | Dipole correction potential jump : -0.15546343 eV + Time summed over all CPUs for potential: real work 4142.186 s, elapsed 4388.612 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844144 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11878.380 s, elapsed 12702.544 s + | Time get_set_full_local_matrix_scalapack: 1.959598 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.880 s + Finished solving standard eigenproblem + | Time : 21.563 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542464 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052280 eV (relative to internal zero) + | Occupation number: 1.99961391 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206836 eV (relative to internal zero) + | Occupation number: 0.63503655 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845444 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845860 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16797074 Ha -13298317.02140429 eV + | XC energy correction : -34227.89248645 Ha -931388.34307356 eV + | XC potential correction : 44477.80515295 Ha 1210302.65773308 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48142844 Ha 25863.91560948 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476751 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727125 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203876 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446768 Ha -22852355.38680628 eV + + Derived energy quantities: + | Kinetic energy : 852310.36594415 Ha 23192545.08104192 eV + | Electrostatic energy : -1657891.09757497 Ha -45113512.11523961 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294691 Ha -2.25710037 eV + | Sum of eigenvalues per atom : -26229.42213295 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.304 s + | Time get_set_full_local_matrix_scalapack: 1.892508 s + Time summed over all CPUs for getting density from density matrix: real work 18194.104 s, elapsed 19940.235 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1952E-05 + | Change of sum of eigenvalues : -0.2628E-02 eV + | Change of total energy : -0.1901E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.681 s 119.644 s + | Charge density update : 43.717 s 43.719 s + | Density mixing & preconditioning : 7.993 s 7.947 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.679 s 8.679 s + | Integration : 24.912 s 24.914 s + | Solution of K.-S. eqns. : 34.236 s 34.239 s + | Total energy evaluation : 0.004 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240614, Time : 195143.857 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997946 + | Charge integration error : -0.0000002054 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.461626E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.461601E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145303 eV/Angstrom + | Dipole correction potential jump : -0.15546367 eV + Time summed over all CPUs for potential: real work 4142.635 s, elapsed 4390.333 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844144 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.800 s, elapsed 12699.479 s + | Time get_set_full_local_matrix_scalapack: 1.969687 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.902 s + Finished solving standard eigenproblem + | Time : 21.603 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542476 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052280 eV (relative to internal zero) + | Occupation number: 1.99961389 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206854 eV (relative to internal zero) + | Occupation number: 0.63504228 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845426 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845840 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16806641 Ha -13298317.02400765 eV + | XC energy correction : -34227.89248485 Ha -931388.34302978 eV + | XC potential correction : 44477.80515084 Ha 1210302.65767572 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48152461 Ha 25863.91822632 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476751 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727135 eV + | Total energy, T -> 0 : -839808.62429249 Ha -22852355.38203886 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446769 Ha -22852355.38680637 eV + + Derived energy quantities: + | Kinetic energy : 852310.36587343 Ha 23192545.07911764 eV + | Electrostatic energy : -1657891.09750587 Ha -45113512.11335921 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294691 Ha -2.25710037 eV + | Sum of eigenvalues per atom : -26229.42213808 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.855896 s + Time summed over all CPUs for getting density from density matrix: real work 18184.330 s, elapsed 19945.194 s + Integration grid: deviation in total charge ( - N_e) = 3.328751E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1762E-05 + | Change of sum of eigenvalues : -0.2603E-02 eV + | Change of total energy : -0.1014E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.757 s 119.725 s + | Charge density update : 43.711 s 43.713 s + | Density mixing & preconditioning : 7.991 s 7.950 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.684 s 8.684 s + | Integration : 24.906 s 24.908 s + | Solution of K.-S. eqns. : 34.323 s 34.329 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240614, Time : 195343.634 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998067 + | Charge integration error : -0.0000001933 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.630709E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.630829E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145302 eV/Angstrom + | Dipole correction potential jump : -0.15546179 eV + Time summed over all CPUs for potential: real work 4142.091 s, elapsed 4390.365 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844144 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.583 s, elapsed 12705.889 s + | Time get_set_full_local_matrix_scalapack: 1.956613 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.897 s + Finished solving standard eigenproblem + | Time : 21.416 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542482 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052276 eV (relative to internal zero) + | Occupation number: 1.99961387 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206854 eV (relative to internal zero) + | Occupation number: 0.63503667 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845422 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845835 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16806683 Ha -13298317.02401904 eV + | XC energy correction : -34227.89248418 Ha -931388.34301178 eV + | XC potential correction : 44477.80514996 Ha 1210302.65765176 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48152524 Ha 25863.91824356 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476751 eV + | --------------------------- + | Total energy : -839808.62411729 Ha -22852355.37727146 eV + | Total energy, T -> 0 : -839808.62429249 Ha -22852355.38203897 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446769 Ha -22852355.38680648 eV + + Derived energy quantities: + | Kinetic energy : 852310.36581797 Ha 23192545.07760853 eV + | Electrostatic energy : -1657891.09745108 Ha -45113512.11186821 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294692 Ha -2.25710042 eV + | Sum of eigenvalues per atom : -26229.42213810 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.888242 s + Time summed over all CPUs for getting density from density matrix: real work 18188.036 s, elapsed 19939.130 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1701E-05 + | Change of sum of eigenvalues : -0.1139E-04 eV + | Change of total energy : -0.1077E-06 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.596 s 119.570 s + | Charge density & force component update : 43.727 s 43.730 s + | Density mixing : 7.992 s 7.943 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.691 s 8.691 s + | Hartree pot. SCF incomplete forces : 18.127 s 18.128 s + | Integration : 24.919 s 24.920 s + | Solution of K.-S. eqns. : 34.127 s 34.131 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.275 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240614, Time : 195543.255 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999686 + | Charge integration error : -0.0000000314 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.372188E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.372481E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145301 eV/Angstrom + | Dipole correction potential jump : -0.15546146 eV + Time summed over all CPUs for potential: real work 12432.447 s, elapsed 13205.713 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844145 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.546 s, elapsed 12702.823 s + | Time get_set_full_local_matrix_scalapack: 1.931629 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.597 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542470 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052275 eV (relative to internal zero) + | Occupation number: 1.99961389 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206841 eV (relative to internal zero) + | Occupation number: 0.63503616 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845434 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845848 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16801017 Ha -13298317.02247746 eV + | XC energy correction : -34227.89248337 Ha -931388.34298971 eV + | XC potential correction : 44477.80514885 Ha 1210302.65762155 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48146889 Ha 25863.91671020 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476751 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727137 eV + | Total energy, T -> 0 : -839808.62429249 Ha -22852355.38203888 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446769 Ha -22852355.38680639 eV + + Derived energy quantities: + | Kinetic energy : 852310.36575319 Ha 23192545.07584555 eV + | Electrostatic energy : -1657891.09738710 Ha -45113512.11012722 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294692 Ha -2.25710054 eV + | Sum of eigenvalues per atom : -26229.42213506 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.910505 s + Time summed over all CPUs for getting density from density matrix: real work 18187.110 s, elapsed 19919.454 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.335 s + | Time get_set_full_local_matrix_scalapack: 1.888645 s + Evaluating density matrix + Finished density matrix calculation + | Time : 84.244 s + | Time get_set_full_local_matrix_scalapack: 1.856576 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.645346E-05 0.124274E+00 0.196502E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.679781E-09 -0.137233E-03 0.459186E-02 + Hartree pot. SCF incomplete : -0.271414E-07 -0.677402E-06 -0.264990E-05 + Pulay + GGA : 0.749242E-05 -0.121469E+00 -0.197574E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.101114E-05 0.266715E-02 -0.612273E-02 + atom # 2 + Hellmann-Feynman : 0.843082E-01 0.487219E-01 0.146168E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460606E-03 -0.306854E-03 0.545479E-03 + Hartree pot. SCF incomplete : 0.220223E-06 0.297129E-07 -0.487250E-05 + Pulay + GGA : -0.805532E-01 -0.465561E-01 -0.146741E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.329463E-02 0.185891E-02 -0.567616E-01 + atom # 3 + Hellmann-Feynman : -0.175061E-04 0.158739E+00 -0.343833E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.544321E-08 0.363750E-04 -0.123292E-03 + Hartree pot. SCF incomplete : 0.484063E-07 0.823773E-06 -0.228338E-05 + Pulay + GGA : 0.172556E-04 -0.158700E+00 0.345926E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.196657E-06 0.764987E-04 0.836716E-04 + atom # 4 + Hellmann-Feynman : -0.194901E-04 -0.379969E-04 -0.175392E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.937761E-09 0.960831E-07 -0.152337E-02 + Hartree pot. SCF incomplete : 0.342322E-07 -0.578606E-06 -0.294849E-05 + Pulay + GGA : 0.190585E-04 -0.291017E-05 0.147954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.396426E-06 -0.413896E-04 -0.289642E-01 + atom # 5 + Hellmann-Feynman : 0.792168E-01 0.456202E-01 -0.705844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.442258E-06 0.135588E-05 -0.454120E-04 + Hartree pot. SCF incomplete : 0.590193E-06 0.445414E-06 0.389293E-05 + Pulay + GGA : -0.763488E-01 -0.439872E-01 0.662580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.286903E-02 0.163487E-02 -0.433052E-01 + atom # 6 + Hellmann-Feynman : -0.412249E-05 0.243953E-02 0.536473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.290939E-07 0.126594E-04 0.109277E-03 + Hartree pot. SCF incomplete : -0.269247E-07 0.162171E-05 -0.187518E-06 + Pulay + GGA : 0.363694E-05 -0.238243E-02 -0.535259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.541573E-06 0.713785E-04 0.132283E-02 + atom # 7 + Hellmann-Feynman : -0.265338E-04 -0.126186E-03 0.559538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.841165E-08 0.452514E-06 0.236515E-03 + Hartree pot. SCF incomplete : 0.315277E-07 0.575879E-05 -0.181469E-05 + Pulay + GGA : 0.260423E-04 0.115460E-03 -0.558761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.468385E-06 -0.451501E-05 0.101148E-02 + atom # 8 + Hellmann-Feynman : 0.339125E-01 0.194674E-01 -0.526040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109862E-04 0.647145E-05 -0.147274E-03 + Hartree pot. SCF incomplete : 0.136694E-06 0.143178E-05 0.168283E-05 + Pulay + GGA : -0.339421E-01 -0.194856E-01 0.526779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.183900E-04 -0.102648E-04 0.594109E-03 + atom # 9 + Hellmann-Feynman : -0.161002E-04 0.204395E+00 0.666831E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.499572E-08 -0.814416E-06 0.354156E-03 + Hartree pot. SCF incomplete : -0.300708E-07 -0.667730E-05 -0.954533E-06 + Pulay + GGA : 0.174654E-04 -0.202969E+00 -0.672424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.134008E-05 0.141796E-02 -0.523977E-02 + atom # 10 + Hellmann-Feynman : -0.458958E-05 -0.307843E-04 -0.432328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.971023E-08 -0.324972E-06 -0.260248E-03 + Hartree pot. SCF incomplete : 0.405599E-07 0.173688E-06 -0.243173E-06 + Pulay + GGA : 0.361055E-05 0.381483E-04 0.432411E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.928758E-06 0.721268E-05 -0.176929E-03 + atom # 11 + Hellmann-Feynman : 0.381355E-01 0.220344E-01 0.133277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254354E-04 -0.154852E-04 -0.159236E-03 + Hartree pot. SCF incomplete : -0.663096E-07 -0.142875E-05 0.399666E-06 + Pulay + GGA : -0.375727E-01 -0.216943E-01 -0.135075E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.537265E-03 0.323168E-03 -0.195677E-02 + atom # 12 + Hellmann-Feynman : 0.402202E-03 -0.531615E+01 -0.529750E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134429E-05 0.122804E-01 0.169687E-01 + Hartree pot. SCF incomplete : -0.503391E-07 -0.326825E-05 -0.357738E-05 + Pulay + GGA : -0.534930E-03 0.531820E+01 0.534400E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.131434E-03 0.143261E-01 0.634634E-01 + atom # 13 + Hellmann-Feynman : -0.104112E-03 -0.322485E-03 0.559824E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121365E-06 0.649756E-07 0.159678E-02 + Hartree pot. SCF incomplete : 0.380756E-07 0.175023E-06 -0.666340E-05 + Pulay + GGA : 0.103194E-03 0.298026E-03 -0.571812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.100169E-05 -0.242184E-04 -0.103981E-01 + atom # 14 + Hellmann-Feynman : -0.707313E-01 -0.411929E-01 -0.249581E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110133E-02 -0.626249E-03 -0.130893E-01 + Hartree pot. SCF incomplete : 0.357435E-06 -0.293210E-06 0.763316E-05 + Pulay + GGA : 0.744275E-01 0.432983E-01 0.254343E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.259521E-02 0.147880E-02 0.345356E-01 + atom # 15 + Hellmann-Feynman : -0.102154E+00 0.111592E+00 0.197848E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189730E-03 -0.233035E-03 0.488703E-02 + Hartree pot. SCF incomplete : 0.148723E-07 -0.739500E-06 -0.137228E-05 + Pulay + GGA : 0.979869E-01 -0.106609E+00 -0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.397739E-02 0.474877E-02 -0.432928E-02 + atom # 16 + Hellmann-Feynman : -0.140439E-04 0.119208E+00 0.144000E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466309E-07 -0.720558E-03 -0.971597E-03 + Hartree pot. SCF incomplete : 0.191871E-07 0.101666E-05 -0.491842E-05 + Pulay + GGA : 0.132937E-04 -0.113081E+00 -0.144607E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.684422E-06 0.540711E-02 -0.617316E-01 + atom # 17 + Hellmann-Feynman : -0.726047E-01 -0.234459E-01 -0.939911E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127294E-04 0.207015E-04 -0.825101E-04 + Hartree pot. SCF incomplete : 0.165245E-05 -0.157273E-05 -0.200069E-05 + Pulay + GGA : 0.726071E-01 0.233920E-01 0.940905E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : 0.167550E-04 -0.347588E-04 0.148668E-04 + atom # 18 + Hellmann-Feynman : -0.623627E-01 0.510987E-01 -0.186083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429278E-05 0.201542E-04 -0.153862E-02 + Hartree pot. SCF incomplete : -0.965393E-07 -0.420906E-06 -0.273182E-05 + Pulay + GGA : 0.600998E-01 -0.484730E-01 0.154384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.226729E-02 0.264543E-02 -0.332406E-01 + atom # 19 + Hellmann-Feynman : -0.120091E-04 0.699209E-02 -0.650053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733683E-08 0.201595E-04 -0.366091E-04 + Hartree pot. SCF incomplete : -0.317950E-07 -0.760282E-06 0.466862E-05 + Pulay + GGA : 0.113513E-04 -0.588895E-02 0.608694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.696921E-06 0.112254E-02 -0.413909E-01 + atom # 20 + Hellmann-Feynman : -0.609752E-01 -0.667854E-01 0.497268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465600E-05 0.233820E-05 0.108768E-03 + Hartree pot. SCF incomplete : 0.203317E-05 -0.126004E-05 0.161960E-05 + Pulay + GGA : 0.608361E-01 0.667985E-01 -0.496420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.132416E-03 0.141830E-04 0.958481E-03 + atom # 21 + Hellmann-Feynman : -0.312624E-01 0.157808E-01 0.494628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518874E-05 -0.663227E-05 0.202963E-03 + Hartree pot. SCF incomplete : 0.228617E-05 -0.268923E-05 -0.149488E-05 + Pulay + GGA : 0.312167E-01 -0.158406E-01 -0.493929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.486131E-04 -0.691191E-04 0.900610E-03 + atom # 22 + Hellmann-Feynman : 0.942165E-06 -0.465401E-01 -0.504223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.380401E-08 -0.880617E-05 -0.139298E-03 + Hartree pot. SCF incomplete : -0.197063E-07 -0.283077E-05 0.231816E-05 + Pulay + GGA : -0.107874E-05 0.464565E-01 0.504675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.160089E-06 -0.952360E-04 0.315443E-03 + atom # 23 + Hellmann-Feynman : 0.933594E-01 0.286798E-01 0.789461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769954E-05 -0.132191E-04 0.346468E-03 + Hartree pot. SCF incomplete : -0.353011E-05 0.439159E-06 -0.367321E-06 + Pulay + GGA : -0.935451E-01 -0.268732E-01 -0.792504E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.181531E-03 0.179385E-02 -0.269736E-02 + atom # 24 + Hellmann-Feynman : 0.409300E-01 -0.442346E-01 -0.512177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227896E-04 -0.138605E-05 -0.248156E-03 + Hartree pot. SCF incomplete : -0.222494E-06 -0.228530E-06 -0.212849E-05 + Pulay + GGA : -0.411887E-01 0.445597E-01 0.512178E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.236096E-03 0.323561E-03 -0.249224E-03 + atom # 25 + Hellmann-Feynman : 0.165706E-04 -0.629510E-01 0.811726E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444921E-08 -0.137053E-04 -0.174484E-03 + Hartree pot. SCF incomplete : -0.220241E-07 -0.325286E-05 -0.313264E-05 + Pulay + GGA : -0.160623E-04 0.641604E-01 -0.828868E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.490743E-06 0.119243E-02 -0.189182E-02 + atom # 26 + Hellmann-Feynman : 0.196825E+00 -0.379183E+00 -0.145760E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196583E-02 -0.729883E-03 0.452163E-02 + Hartree pot. SCF incomplete : -0.329507E-05 0.231007E-06 0.236872E-07 + Pulay + GGA : -0.200423E+00 0.386213E+00 0.146521E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.163552E-02 0.630117E-02 0.806253E-01 + atom # 27 + Hellmann-Feynman : -0.696257E-01 0.276833E+00 0.233516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110474E-03 0.187134E-03 0.204406E-02 + Hartree pot. SCF incomplete : -0.101048E-04 0.103668E-04 -0.594630E-05 + Pulay + GGA : 0.693775E-01 -0.275550E+00 -0.242811E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.147863E-03 0.148116E-02 -0.725729E-02 + atom # 28 + Hellmann-Feynman : 0.525007E-04 -0.903653E+00 -0.120799E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157644E-05 0.997122E-04 -0.474654E-02 + Hartree pot. SCF incomplete : -0.140991E-06 0.650740E-05 0.454612E-05 + Pulay + GGA : -0.289140E-04 0.905288E+00 0.126158E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.250221E-04 0.174113E-02 0.488517E-01 + atom # 29 + Hellmann-Feynman : 0.151657E-02 0.183828E-01 0.191813E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220183E-03 -0.454415E-04 0.532518E-02 + Hartree pot. SCF incomplete : -0.842059E-06 -0.580153E-06 0.346173E-06 + Pulay + GGA : -0.190131E-02 -0.182724E-01 -0.192671E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.165396E-03 0.644243E-04 -0.325562E-02 + atom # 30 + Hellmann-Feynman : -0.251707E-01 0.135374E+00 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435859E-04 -0.755933E-03 -0.197235E-02 + Hartree pot. SCF incomplete : -0.605498E-07 0.233835E-06 -0.366844E-05 + Pulay + GGA : 0.233550E-01 -0.130163E+00 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.177224E-02 0.445591E-02 -0.675998E-01 + atom # 31 + Hellmann-Feynman : 0.602110E-01 -0.219271E-01 -0.135002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875461E-05 0.579547E-05 -0.631285E-04 + Hartree pot. SCF incomplete : 0.967405E-06 0.749680E-06 -0.666335E-06 + Pulay + GGA : -0.601283E-01 0.219065E-01 0.135055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.924834E-04 -0.140540E-04 -0.116134E-04 + atom # 32 + Hellmann-Feynman : -0.263933E-01 0.495994E-01 -0.208941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270408E-04 0.134618E-04 -0.152221E-02 + Hartree pot. SCF incomplete : 0.215054E-06 -0.535962E-06 -0.328989E-05 + Pulay + GGA : 0.250245E-01 -0.484302E-01 0.178638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.139558E-02 0.118208E-02 -0.318282E-01 + atom # 33 + Hellmann-Feynman : -0.497676E-02 0.679241E-01 -0.673391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400122E-06 -0.172278E-05 -0.260610E-04 + Hartree pot. SCF incomplete : 0.268770E-05 -0.688154E-06 0.251468E-05 + Pulay + GGA : 0.618292E-02 -0.664179E-01 0.633703E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.120844E-02 0.150379E-02 -0.397109E-01 + atom # 34 + Hellmann-Feynman : 0.313101E-01 0.181532E-01 0.536775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424988E-05 0.184879E-04 0.867272E-04 + Hartree pot. SCF incomplete : -0.849294E-06 0.186241E-06 -0.259731E-05 + Pulay + GGA : -0.315664E-01 -0.180954E-01 -0.535848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.261357E-03 0.764817E-04 0.101116E-02 + atom # 35 + Hellmann-Feynman : 0.137254E-01 -0.656880E-02 0.448651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404624E-05 -0.157494E-04 0.170901E-03 + Hartree pot. SCF incomplete : -0.701167E-06 0.262816E-06 -0.289214E-06 + Pulay + GGA : -0.136263E-01 0.649712E-02 -0.448188E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.943592E-04 -0.871668E-04 0.634106E-03 + atom # 36 + Hellmann-Feynman : -0.507579E-01 0.346952E-01 -0.452969E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418811E-05 -0.370287E-05 -0.120936E-03 + Hartree pot. SCF incomplete : -0.360401E-05 0.176665E-05 0.103680E-05 + Pulay + GGA : 0.507214E-01 -0.347604E-01 0.453498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.442854E-04 -0.670976E-04 0.409226E-03 + atom # 37 + Hellmann-Feynman : 0.685329E-01 -0.103909E+00 0.601016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605305E-05 -0.178036E-05 0.267049E-03 + Hartree pot. SCF incomplete : -0.906629E-05 0.339558E-05 0.715692E-05 + Pulay + GGA : -0.689243E-01 0.104097E+00 -0.601142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.394363E-03 0.190272E-03 0.149064E-03 + atom # 38 + Hellmann-Feynman : -0.894190E-02 0.573552E-01 -0.487784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258842E-05 -0.802064E-05 -0.228806E-03 + Hartree pot. SCF incomplete : 0.115183E-05 -0.129421E-05 -0.209867E-05 + Pulay + GGA : 0.863402E-02 -0.570704E-01 0.488063E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.304148E-03 0.275395E-03 0.476364E-04 + atom # 39 + Hellmann-Feynman : -0.103761E+00 0.491136E-01 0.145020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224545E-04 0.657300E-05 -0.135583E-03 + Hartree pot. SCF incomplete : -0.107482E-04 0.452690E-05 0.114863E-04 + Pulay + GGA : 0.103438E+00 -0.480960E-01 -0.145770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.355412E-03 0.102876E-02 -0.874221E-03 + atom # 40 + Hellmann-Feynman : 0.247516E-01 -0.110314E+00 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.633750E-04 -0.155557E-04 0.643954E-02 + Hartree pot. SCF incomplete : -0.609181E-06 -0.707218E-06 0.957373E-06 + Pulay + GGA : -0.243687E-01 0.109870E+00 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.318923E-03 -0.460135E-03 0.882357E-01 + atom # 41 + Hellmann-Feynman : 0.968313E-01 -0.178912E+00 0.271036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210772E-04 0.775001E-05 0.185085E-02 + Hartree pot. SCF incomplete : -0.888649E-05 0.945744E-05 -0.713736E-05 + Pulay + GGA : -0.967323E-01 0.178981E+00 -0.275058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.690636E-04 0.856169E-04 -0.217823E-02 + atom # 42 + Hellmann-Feynman : 0.267575E-01 -0.919163E-01 -0.211137E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989053E-03 0.898390E-03 -0.696550E-02 + Hartree pot. SCF incomplete : 0.204495E-04 -0.854092E-05 0.224002E-04 + Pulay + GGA : -0.274253E-01 0.914259E-01 0.217553E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.341737E-03 0.399417E-03 0.572201E-01 + atom # 43 + Hellmann-Feynman : 0.165045E-01 -0.763996E-02 0.191827E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869817E-04 0.184896E-03 0.532495E-02 + Hartree pot. SCF incomplete : -0.536554E-06 -0.220830E-07 0.132544E-06 + Pulay + GGA : -0.165980E-01 0.724695E-02 -0.192684E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.710096E-05 -0.208137E-03 -0.324521E-02 + atom # 44 + Hellmann-Feynman : 0.471331E-01 0.273338E-01 0.142760E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202466E-03 -0.157679E-03 -0.298927E-02 + Hartree pot. SCF incomplete : -0.136958E-06 0.240156E-06 -0.921700E-06 + Pulay + GGA : -0.455106E-01 -0.263985E-01 -0.143435E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.141996E-02 0.777913E-03 -0.704495E-01 + atom # 45 + Hellmann-Feynman : 0.110907E-01 0.630813E-01 -0.134867E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897823E-05 0.599863E-05 -0.631612E-04 + Hartree pot. SCF incomplete : 0.185531E-04 0.106377E-04 -0.158682E-04 + Pulay + GGA : -0.110903E-01 -0.630106E-01 0.134939E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.279329E-04 0.873278E-04 -0.714362E-05 + atom # 46 + Hellmann-Feynman : -0.312726E-01 -0.180406E-01 -0.193546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303729E-06 -0.343379E-07 -0.150420E-02 + Hartree pot. SCF incomplete : 0.119563E-05 -0.295424E-06 -0.549445E-05 + Pulay + GGA : 0.290008E-01 0.166861E-01 0.165870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.227094E-02 -0.135490E-02 -0.291861E-01 + atom # 47 + Hellmann-Feynman : 0.112067E-01 0.647707E-02 -0.764206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.330281E-05 -0.816685E-06 -0.910145E-05 + Hartree pot. SCF incomplete : -0.842779E-06 -0.279636E-06 0.711995E-05 + Pulay + GGA : -0.100680E-01 -0.583914E-02 0.723005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.113455E-02 0.636829E-03 -0.412029E-01 + atom # 48 + Hellmann-Feynman : 0.313152E-01 0.181002E-01 0.536826E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140132E-04 -0.129600E-04 0.868852E-04 + Hartree pot. SCF incomplete : -0.566885E-05 -0.395496E-05 -0.120638E-04 + Pulay + GGA : -0.314075E-01 -0.183235E-01 -0.535882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.839248E-04 -0.240263E-03 0.101815E-02 + atom # 49 + Hellmann-Feynman : -0.241672E-01 -0.139224E-01 0.457090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.833713E-05 -0.433921E-05 0.201714E-03 + Hartree pot. SCF incomplete : -0.175272E-04 -0.247001E-06 -0.576490E-06 + Pulay + GGA : 0.242175E-01 0.139484E-01 -0.456698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : 0.244708E-04 0.213713E-04 0.593115E-03 + atom # 50 + Hellmann-Feynman : 0.986908E-01 0.570277E-01 -0.465741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111855E-04 -0.647007E-05 -0.117129E-03 + Hartree pot. SCF incomplete : 0.490829E-06 -0.107408E-05 0.199056E-05 + Pulay + GGA : -0.986898E-01 -0.570140E-01 0.465999E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.970825E-05 0.620010E-05 0.143303E-03 + atom # 51 + Hellmann-Feynman : -0.557923E-01 0.111252E+00 0.601148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128321E-05 0.619443E-05 0.266672E-03 + Hartree pot. SCF incomplete : 0.231357E-06 -0.755806E-05 0.737478E-05 + Pulay + GGA : 0.557390E-01 -0.111664E+00 -0.601266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.517248E-04 -0.412924E-03 0.155458E-03 + atom # 52 + Hellmann-Feynman : 0.434165E-01 0.251773E-01 -0.460464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164033E-04 0.853529E-05 -0.285924E-03 + Hartree pot. SCF incomplete : 0.149540E-05 0.312750E-06 0.331291E-05 + Pulay + GGA : -0.437059E-01 -0.253210E-01 0.461491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.271458E-03 -0.134842E-03 0.745158E-03 + atom # 53 + Hellmann-Feynman : 0.339007E-01 0.196286E-01 0.175289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247322E-05 -0.272985E-05 -0.146083E-03 + Hartree pot. SCF incomplete : -0.112820E-05 -0.142337E-06 0.145246E-05 + Pulay + GGA : -0.341736E-01 -0.197672E-01 -0.174666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.276527E-03 -0.141496E-03 0.478096E-03 + atom # 54 + Hellmann-Feynman : -0.830676E-01 0.764181E-01 -0.141805E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754703E-04 0.107826E-04 0.642516E-02 + Hartree pot. SCF incomplete : -0.650560E-06 -0.248502E-06 0.109992E-05 + Pulay + GGA : 0.828440E-01 -0.758466E-01 0.142623E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.299730E-03 0.582033E-03 0.882436E-01 + atom # 55 + Hellmann-Feynman : 0.262280E-01 0.150218E-01 0.195963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.380173E-04 -0.219203E-04 0.200714E-02 + Hartree pot. SCF incomplete : 0.159575E-06 0.177402E-06 -0.586787E-05 + Pulay + GGA : -0.268973E-01 -0.153827E-01 -0.199789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.707198E-03 -0.382576E-03 -0.182499E-02 + atom # 56 + Hellmann-Feynman : -0.414011E-01 -0.241402E-01 -0.175161E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.575973E-03 0.343456E-03 -0.663156E-02 + Hartree pot. SCF incomplete : -0.705875E-05 -0.251844E-05 -0.994666E-06 + Pulay + GGA : 0.403621E-01 0.234793E-01 0.181655E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.470119E-03 -0.319955E-03 0.583103E-01 + atom # 57 + Hellmann-Feynman : 0.453212E-01 -0.144033E+00 0.197848E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.906183E-04 0.252090E-03 0.488721E-02 + Hartree pot. SCF incomplete : -0.110936E-05 0.441914E-06 -0.120841E-05 + Pulay + GGA : -0.430908E-01 0.137932E+00 -0.198770E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.213868E-02 -0.584931E-02 -0.433062E-02 + atom # 58 + Hellmann-Feynman : 0.104743E+00 -0.891408E-01 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597521E-03 0.354087E-03 -0.197233E-02 + Hartree pot. SCF incomplete : -0.301359E-07 -0.755002E-07 -0.342502E-05 + Pulay + GGA : -0.101134E+00 0.849625E-01 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.301060E-02 -0.382435E-02 -0.676022E-01 + atom # 59 + Hellmann-Feynman : -0.567495E-01 -0.511956E-01 -0.939591E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238165E-04 0.201900E-05 -0.824238E-04 + Hartree pot. SCF incomplete : -0.176912E-05 -0.206205E-05 0.111011E-06 + Pulay + GGA : 0.567023E-01 0.512306E-01 0.940630E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.251785E-04 0.349794E-04 0.215303E-04 + atom # 60 + Hellmann-Feynman : 0.295269E-01 -0.475711E-01 -0.209078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187740E-05 -0.299645E-04 -0.152215E-02 + Hartree pot. SCF incomplete : -0.124609E-06 0.148405E-05 -0.554137E-05 + Pulay + GGA : -0.291715E-01 0.457406E-01 0.178775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.353370E-03 -0.185903E-02 -0.318312E-01 + atom # 61 + Hellmann-Feynman : 0.563185E-01 -0.381762E-01 -0.673535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258943E-05 0.238063E-05 -0.257861E-04 + Hartree pot. SCF incomplete : -0.152813E-06 -0.555153E-06 0.546741E-05 + Pulay + GGA : -0.543919E-01 0.384434E-01 0.633834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.192386E-02 0.268965E-03 -0.397217E-01 + atom # 62 + Hellmann-Feynman : -0.884920E-01 -0.193902E-01 0.497306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462433E-05 0.310194E-05 0.109286E-03 + Hartree pot. SCF incomplete : 0.260740E-06 -0.120464E-05 -0.110358E-05 + Pulay + GGA : 0.884214E-01 0.192806E-01 -0.496447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.657124E-04 -0.107642E-03 0.967241E-03 + atom # 63 + Hellmann-Feynman : 0.107816E-02 0.153259E-01 0.448682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157090E-04 0.500005E-05 0.171066E-03 + Hartree pot. SCF incomplete : -0.101804E-04 -0.912477E-05 -0.187743E-05 + Pulay + GGA : -0.108383E-02 -0.151818E-01 -0.448217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.315623E-04 0.140037E-03 0.634404E-03 + atom # 64 + Hellmann-Feynman : 0.470686E-02 -0.613234E-01 -0.453008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.479686E-05 -0.210801E-05 -0.120724E-03 + Hartree pot. SCF incomplete : 0.353940E-06 -0.534166E-06 0.975154E-06 + Pulay + GGA : -0.479312E-02 0.613379E-01 0.453540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.907097E-04 0.118825E-04 0.412013E-03 + atom # 65 + Hellmann-Feynman : 0.715274E-01 0.664337E-01 0.789494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107563E-04 0.165804E-04 0.344437E-03 + Hartree pot. SCF incomplete : 0.478818E-06 -0.616118E-06 -0.389118E-06 + Pulay + GGA : -0.700783E-01 -0.674770E-01 -0.792521E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.143885E-02 -0.102735E-02 -0.268331E-02 + atom # 66 + Hellmann-Feynman : 0.451398E-01 -0.363886E-01 -0.487818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522004E-05 0.593126E-05 -0.228494E-03 + Hartree pot. SCF incomplete : 0.117301E-05 0.240532E-05 0.163943E-05 + Pulay + GGA : -0.450585E-01 0.359991E-01 0.488088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.773112E-04 -0.381238E-03 0.437204E-04 + atom # 67 + Hellmann-Feynman : -0.925241E-02 -0.114471E+00 0.145055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.606121E-05 -0.228236E-04 -0.136319E-03 + Hartree pot. SCF incomplete : 0.145512E-06 -0.877813E-05 0.132329E-04 + Pulay + GGA : 0.995636E-02 0.113701E+00 -0.145814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.698032E-03 -0.801607E-03 -0.882105E-03 + atom # 68 + Hellmann-Feynman : -0.230134E+00 0.359637E+00 -0.145752E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362697E-03 0.212864E-02 0.450027E-02 + Hartree pot. SCF incomplete : 0.840944E-06 -0.128325E-05 -0.117044E-06 + Pulay + GGA : 0.234378E+00 -0.366170E+00 0.146514E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.460739E-02 -0.440576E-02 0.806737E-01 + atom # 69 + Hellmann-Feynman : -0.106591E+00 0.173335E+00 0.271325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208178E-05 -0.239689E-04 0.185041E-02 + Hartree pot. SCF incomplete : 0.874315E-05 -0.923241E-05 -0.633278E-05 + Pulay + GGA : 0.106658E+00 -0.173253E+00 -0.275354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : 0.727995E-04 0.485275E-04 -0.218445E-02 + atom # 70 + Hellmann-Feynman : -0.660817E-01 0.687906E-01 -0.211137E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125559E-02 0.435785E-03 -0.697756E-02 + Hartree pot. SCF incomplete : 0.399099E-06 0.200922E-04 0.223421E-04 + Pulay + GGA : 0.653629E-01 -0.692142E-01 0.217555E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.537210E-03 0.322794E-04 0.572292E-01 + atom # 71 + Hellmann-Feynman : 0.107556E+00 -0.619141E-01 0.196499E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102585E-03 0.402832E-04 0.459208E-02 + Hartree pot. SCF incomplete : -0.789221E-06 -0.200379E-06 -0.197671E-05 + Pulay + GGA : -0.105124E+00 0.605109E-01 -0.197571E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.232916E-02 -0.136309E-02 -0.612742E-02 + atom # 72 + Hellmann-Feynman : 0.103209E+00 -0.595400E-01 0.143999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589309E-03 0.299286E-03 -0.972045E-03 + Hartree pot. SCF incomplete : 0.108763E-05 -0.851064E-06 -0.482270E-05 + Pulay + GGA : -0.979067E-01 0.564710E-01 -0.144607E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.471360E-02 -0.277056E-02 -0.617352E-01 + atom # 73 + Hellmann-Feynman : 0.137471E+00 -0.794564E-01 -0.343914E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308915E-04 -0.169590E-04 -0.123459E-03 + Hartree pot. SCF incomplete : 0.107191E-05 0.370629E-05 -0.300884E-05 + Pulay + GGA : -0.137438E+00 0.794322E-01 0.346078E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.649512E-04 -0.374088E-04 0.899975E-04 + atom # 74 + Hellmann-Feynman : 0.131477E-01 -0.796965E-01 -0.185949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152705E-04 -0.135893E-04 -0.153846E-02 + Hartree pot. SCF incomplete : -0.256569E-06 0.884560E-06 -0.440025E-05 + Pulay + GGA : -0.119643E-01 0.763580E-01 0.154256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.119846E-02 -0.335120E-02 -0.332363E-01 + atom # 75 + Hellmann-Feynman : 0.595683E-02 -0.351614E-02 -0.650034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163508E-04 -0.831195E-05 -0.362157E-04 + Hartree pot. SCF incomplete : 0.872938E-06 0.360445E-05 0.209950E-05 + Pulay + GGA : -0.498514E-02 0.293366E-02 0.608677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.988915E-03 -0.587188E-03 -0.413908E-01 + atom # 76 + Hellmann-Feynman : 0.211490E-02 -0.118504E-02 0.536572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106893E-04 -0.590879E-05 0.109357E-03 + Hartree pot. SCF incomplete : 0.120442E-05 0.294271E-05 0.235437E-05 + Pulay + GGA : -0.207112E-02 0.115772E-02 -0.535359E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.556751E-04 -0.302914E-04 0.132452E-02 + atom # 77 + Hellmann-Feynman : -0.188583E-02 -0.349037E-01 0.494590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840428E-05 -0.640155E-06 0.203200E-03 + Hartree pot. SCF incomplete : -0.642971E-05 -0.925771E-05 -0.861566E-06 + Pulay + GGA : 0.181629E-02 0.349241E-01 -0.493885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.843756E-04 0.104306E-04 0.907458E-03 + atom # 78 + Hellmann-Feynman : -0.404312E-01 0.234104E-01 -0.504264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718668E-05 0.435294E-05 -0.138976E-03 + Hartree pot. SCF incomplete : 0.590581E-06 -0.404316E-06 0.523793E-06 + Pulay + GGA : 0.403436E-01 -0.233558E-01 0.504715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.942074E-04 0.585325E-04 0.313005E-03 + atom # 79 + Hellmann-Feynman : 0.177211E+00 -0.102381E+00 0.666864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114120E-05 0.293114E-05 0.355783E-03 + Hartree pot. SCF incomplete : -0.253830E-05 0.251628E-05 -0.143016E-05 + Pulay + GGA : -0.175982E+00 0.101673E+00 -0.672444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.122575E-02 -0.702735E-03 -0.522609E-02 + atom # 80 + Hellmann-Feynman : -0.178076E-01 0.575997E-01 -0.512225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103205E-04 0.203927E-04 -0.247428E-03 + Hartree pot. SCF incomplete : 0.256330E-06 0.827654E-06 0.825911E-06 + Pulay + GGA : 0.179570E-01 -0.579749E-01 0.512211E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.159988E-03 -0.353975E-03 -0.260704E-03 + atom # 81 + Hellmann-Feynman : -0.546306E-01 0.316242E-01 0.811221E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120664E-04 0.672435E-05 -0.173139E-03 + Hartree pot. SCF incomplete : -0.934392E-06 0.221347E-05 -0.102135E-05 + Pulay + GGA : 0.556732E-01 -0.322139E-01 -0.828369E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.102966E-02 -0.580801E-03 -0.188896E-02 + atom # 82 + Hellmann-Feynman : -0.460440E+01 0.265875E+01 -0.529896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106321E-01 -0.610592E-02 0.169769E-01 + Hartree pot. SCF incomplete : -0.178778E-05 0.208470E-05 -0.250730E-05 + Pulay + GGA : 0.460626E+01 -0.265984E+01 0.534549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.124879E-01 -0.719835E-02 0.635095E-01 + atom # 83 + Hellmann-Feynman : 0.205440E+00 -0.198758E+00 0.233502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216178E-03 0.717192E-05 0.203900E-02 + Hartree pot. SCF incomplete : 0.913906E-05 -0.115927E-04 -0.712991E-05 + Pulay + GGA : -0.204498E+00 0.197919E+00 -0.242796E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.116708E-02 -0.844054E-03 -0.726246E-02 + atom # 84 + Hellmann-Feynman : -0.782267E+00 0.451439E+00 -0.120782E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822361E-04 -0.236588E-04 -0.474576E-02 + Hartree pot. SCF incomplete : 0.372440E-05 -0.497196E-05 0.474303E-05 + Pulay + GGA : 0.783687E+00 -0.452269E+00 0.126144E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.150582E-02 -0.859299E-03 0.488815E-01 + atom # 85 + Hellmann-Feynman : 0.146045E+00 0.844141E-01 0.195095E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314275E-03 -0.200188E-03 0.486212E-02 + Hartree pot. SCF incomplete : -0.542095E-06 0.376949E-07 -0.125905E-05 + Pulay + GGA : -0.139710E+00 -0.807577E-01 -0.196224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.602010E-02 0.345623E-02 -0.643226E-02 + atom # 86 + Hellmann-Feynman : 0.149770E+00 -0.218880E-01 0.144464E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.702584E-03 -0.200597E-03 -0.120862E-02 + Hartree pot. SCF incomplete : 0.875319E-06 0.327608E-06 -0.480944E-05 + Pulay + GGA : -0.142892E+00 0.214174E-01 -0.145082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.617614E-02 -0.670879E-03 -0.629642E-01 + atom # 87 + Hellmann-Feynman : -0.442358E-02 -0.250895E-02 -0.711362E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272033E-04 0.163351E-04 -0.911984E-04 + Hartree pot. SCF incomplete : -0.265289E-05 -0.234166E-05 -0.240841E-05 + Pulay + GGA : 0.434517E-02 0.246562E-02 0.712143E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.538647E-04 -0.293331E-04 -0.154676E-04 + atom # 88 + Hellmann-Feynman : 0.754291E-01 0.283587E-01 -0.186094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195420E-04 -0.620725E-05 -0.153861E-02 + Hartree pot. SCF incomplete : -0.467678E-06 -0.174944E-06 -0.219694E-05 + Pulay + GGA : -0.719893E-01 -0.277765E-01 0.154393E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.345879E-02 0.575828E-03 -0.332422E-01 + atom # 89 + Hellmann-Feynman : 0.536122E-01 -0.139231E-01 -0.650521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257050E-04 0.131172E-04 -0.356640E-04 + Hartree pot. SCF incomplete : -0.463240E-06 -0.134146E-05 0.370628E-05 + Pulay + GGA : -0.518729E-01 0.131658E-01 0.611825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.176449E-02 -0.745498E-03 -0.387282E-01 + atom # 90 + Hellmann-Feynman : -0.804479E-01 -0.464720E-01 0.516370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981218E-05 0.580568E-05 0.120255E-03 + Hartree pot. SCF incomplete : -0.236178E-06 -0.784358E-06 0.944044E-06 + Pulay + GGA : 0.806363E-01 0.465868E-01 -0.515397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.197926E-03 0.119783E-03 0.109422E-02 + atom # 91 + Hellmann-Feynman : 0.292444E-01 0.191006E-01 0.494626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303814E-05 0.835463E-05 0.203143E-03 + Hartree pot. SCF incomplete : 0.751118E-06 0.378994E-05 -0.114450E-05 + Pulay + GGA : -0.292854E-01 -0.190391E-01 -0.493925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.432511E-04 0.736384E-04 0.902849E-03 + atom # 92 + Hellmann-Feynman : -0.175519E-01 -0.672473E-01 -0.485399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707506E-05 0.116064E-04 -0.122069E-03 + Hartree pot. SCF incomplete : -0.127084E-05 -0.296124E-05 0.165085E-05 + Pulay + GGA : 0.175678E-01 0.672759E-01 0.485767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.752231E-05 0.373046E-04 0.247609E-03 + atom # 93 + Hellmann-Feynman : 0.475354E-01 0.272803E-01 0.808082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703157E-05 -0.468627E-05 0.265443E-03 + Hartree pot. SCF incomplete : 0.416435E-06 0.309380E-05 0.460467E-06 + Pulay + GGA : -0.467909E-01 -0.268483E-01 -0.811210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.737869E-03 0.430394E-03 -0.286213E-02 + atom # 94 + Hellmann-Feynman : -0.588617E-01 -0.133802E-01 -0.512186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123330E-04 -0.195366E-04 -0.248093E-03 + Hartree pot. SCF incomplete : 0.828806E-06 0.208783E-06 -0.106513E-05 + Pulay + GGA : 0.592652E-01 0.134446E-01 0.512181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.391929E-03 0.450830E-04 -0.253896E-03 + atom # 95 + Hellmann-Feynman : -0.766071E-02 -0.323156E-01 0.175008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137045E-04 -0.232530E-06 -0.177046E-03 + Hartree pot. SCF incomplete : 0.382995E-06 -0.208178E-05 -0.116824E-05 + Pulay + GGA : 0.840256E-02 0.324413E-01 -0.175420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.755940E-03 0.123403E-03 -0.589399E-03 + atom # 96 + Hellmann-Feynman : -0.101142E+01 -0.583056E+00 -0.137164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532402E-02 -0.302786E-02 0.580238E-02 + Hartree pot. SCF incomplete : -0.862727E-06 -0.171529E-05 0.235779E-05 + Pulay + GGA : 0.102697E+01 0.591929E+00 0.137863E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.102229E-01 0.584310E-02 0.757038E-01 + atom # 97 + Hellmann-Feynman : 0.274788E+00 -0.785874E-01 0.233605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105472E-03 -0.189695E-03 0.203486E-02 + Hartree pot. SCF incomplete : -0.231213E-05 0.405924E-06 -0.643415E-05 + Pulay + GGA : -0.273548E+00 0.781795E-01 -0.242910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.134234E-02 -0.597198E-03 -0.727709E-02 + atom # 98 + Hellmann-Feynman : -0.245826E+00 -0.328699E-01 -0.198381E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663906E-03 -0.191700E-02 -0.841966E-02 + Hartree pot. SCF incomplete : 0.177642E-05 0.101521E-05 0.852334E-05 + Pulay + GGA : 0.246086E+00 0.344646E-01 0.204849E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.401881E-03 -0.321337E-03 0.562673E-01 + atom # 99 + Hellmann-Feynman : 0.102144E+00 0.111608E+00 0.197846E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189798E-03 -0.233048E-03 0.488699E-02 + Hartree pot. SCF incomplete : -0.649752E-07 -0.713474E-06 -0.138258E-05 + Pulay + GGA : -0.979770E-01 -0.106625E+00 -0.198767E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.397746E-02 0.474873E-02 -0.432921E-02 + atom # 100 + Hellmann-Feynman : 0.559491E-01 0.140713E+00 0.144461E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489472E-03 -0.568849E-03 -0.120856E-02 + Hartree pot. SCF incomplete : 0.683367E-06 0.318875E-06 -0.497203E-05 + Pulay + GGA : -0.529143E-01 -0.134521E+00 -0.145079E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.254607E-02 0.562377E-02 -0.629746E-01 + atom # 101 + Hellmann-Feynman : 0.726057E-01 -0.234390E-01 -0.939812E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127163E-04 0.207061E-04 -0.825177E-04 + Hartree pot. SCF incomplete : -0.158289E-05 -0.159480E-05 -0.205701E-05 + Pulay + GGA : -0.726088E-01 0.233852E-01 0.940809E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : -0.173608E-04 -0.346696E-04 0.151867E-04 + atom # 102 + Hellmann-Feynman : 0.623072E-01 0.510866E-01 -0.186070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429273E-05 0.201546E-04 -0.153864E-02 + Hartree pot. SCF incomplete : 0.697377E-07 -0.473570E-06 -0.274059E-05 + Pulay + GGA : -0.600464E-01 -0.484615E-01 0.154371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.226519E-02 0.264469E-02 -0.332402E-01 + atom # 103 + Hellmann-Feynman : 0.147909E-01 0.533765E-01 -0.650542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232419E-04 0.173275E-04 -0.358644E-04 + Hartree pot. SCF incomplete : -0.247328E-05 -0.252123E-05 0.256189E-05 + Pulay + GGA : -0.145578E-01 -0.515192E-01 0.611844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.253807E-03 0.187212E-02 -0.387312E-01 + atom # 104 + Hellmann-Feynman : 0.609965E-01 -0.667844E-01 0.497270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466639E-05 0.233490E-05 0.108780E-03 + Hartree pot. SCF incomplete : -0.209412E-05 -0.121814E-05 0.154499E-05 + Pulay + GGA : -0.608575E-01 0.667980E-01 -0.496425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.132207E-03 0.147199E-04 0.954952E-03 + atom # 105 + Hellmann-Feynman : 0.312394E-01 0.157966E-01 0.494626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.517561E-05 -0.662682E-05 0.202963E-03 + Hartree pot. SCF incomplete : -0.229234E-05 -0.267891E-05 -0.151491E-05 + Pulay + GGA : -0.311939E-01 -0.158567E-01 -0.493927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.484115E-04 -0.694124E-04 0.900456E-03 + atom # 106 + Hellmann-Feynman : -0.670858E-01 0.183579E-01 -0.485232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627427E-05 -0.125379E-04 -0.122008E-03 + Hartree pot. SCF incomplete : 0.994579E-06 0.633491E-06 0.168173E-06 + Pulay + GGA : 0.671139E-01 -0.183450E-01 0.485600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.354084E-04 0.105258E-05 0.246921E-03 + atom # 107 + Hellmann-Feynman : -0.933700E-01 0.286895E-01 0.789457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.769319E-05 -0.132388E-04 0.346540E-03 + Hartree pot. SCF incomplete : 0.366939E-05 0.260409E-06 -0.434454E-06 + Pulay + GGA : 0.935600E-01 -0.268824E-01 -0.792498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.185965E-03 0.179414E-02 -0.269460E-02 + atom # 108 + Hellmann-Feynman : -0.409499E-01 -0.442306E-01 -0.512163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227426E-04 -0.139438E-05 -0.248132E-03 + Hartree pot. SCF incomplete : 0.293585E-06 -0.229804E-06 -0.212304E-05 + Pulay + GGA : 0.412040E-01 0.445561E-01 0.512163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.231605E-03 0.323858E-03 -0.250219E-03 + atom # 109 + Hellmann-Feynman : -0.318974E-01 0.949629E-02 0.175034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.798086E-05 0.108397E-04 -0.176737E-03 + Hartree pot. SCF incomplete : 0.216413E-05 0.300811E-05 0.364300E-05 + Pulay + GGA : 0.323673E-01 -0.890439E-02 -0.175450E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.480031E-03 0.605749E-03 -0.589550E-03 + atom # 110 + Hellmann-Feynman : -0.196774E+00 -0.379446E+00 -0.145762E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196502E-02 -0.732828E-03 0.452453E-02 + Hartree pot. SCF incomplete : 0.335966E-05 0.350099E-06 0.769868E-07 + Pulay + GGA : 0.200274E+00 0.386597E+00 0.146522E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.153843E-02 0.641795E-02 0.805296E-01 + atom # 111 + Hellmann-Feynman : 0.695598E-01 0.276856E+00 0.233548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110854E-03 0.187014E-03 0.204433E-02 + Hartree pot. SCF incomplete : 0.994512E-05 0.101422E-04 -0.596061E-05 + Pulay + GGA : -0.693073E-01 -0.275571E+00 -0.242848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.151605E-03 0.148150E-02 -0.726195E-02 + atom # 112 + Hellmann-Feynman : -0.151168E+00 -0.196715E+00 -0.198421E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200425E-02 0.395311E-03 -0.842552E-02 + Hartree pot. SCF incomplete : 0.210458E-05 0.198461E-05 0.766940E-05 + Pulay + GGA : 0.152682E+00 0.196114E+00 0.204890E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.488382E-03 -0.203818E-03 0.562672E-01 + atom # 113 + Hellmann-Feynman : -0.629747E-05 0.186654E+00 0.187307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247867E-07 -0.301606E-03 0.538596E-02 + Hartree pot. SCF incomplete : 0.207110E-09 -0.101928E-05 0.896527E-06 + Pulay + GGA : 0.584879E-05 -0.180276E+00 -0.188304E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.473258E-06 0.607516E-02 -0.458189E-02 + atom # 114 + Hellmann-Feynman : 0.251915E-01 0.135396E+00 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435705E-04 -0.755943E-03 -0.197256E-02 + Hartree pot. SCF incomplete : 0.117561E-06 0.258546E-06 -0.363777E-05 + Pulay + GGA : -0.233773E-01 -0.130184E+00 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.177082E-02 0.445607E-02 -0.676000E-01 + atom # 115 + Hellmann-Feynman : 0.439243E-06 0.202695E-01 -0.142287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.896854E-08 -0.142489E-04 -0.705289E-04 + Hartree pot. SCF incomplete : 0.528979E-07 -0.477855E-06 -0.340082E-05 + Pulay + GGA : -0.745922E-06 -0.202844E-01 0.142370E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.244813E-06 -0.296444E-04 0.945779E-05 + atom # 116 + Hellmann-Feynman : -0.317761E-04 0.141461E+00 -0.210063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.333524E-08 0.988256E-06 -0.153954E-02 + Hartree pot. SCF incomplete : -0.138345E-08 -0.910131E-06 -0.214687E-05 + Pulay + GGA : 0.308855E-04 -0.137178E+00 0.178454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.888711E-06 0.428311E-02 -0.331510E-01 + atom # 117 + Hellmann-Feynman : 0.499451E-02 0.679468E-01 -0.673386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.392800E-06 -0.171602E-05 -0.260410E-04 + Hartree pot. SCF incomplete : -0.268812E-05 -0.667667E-06 0.260379E-05 + Pulay + GGA : -0.620149E-02 -0.664400E-01 0.633698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.120928E-02 0.150438E-02 -0.397117E-01 + atom # 118 + Hellmann-Feynman : -0.108674E-04 0.758909E-01 0.567324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.380433E-08 -0.997868E-05 0.936844E-04 + Hartree pot. SCF incomplete : 0.170627E-07 0.437557E-07 0.497853E-06 + Pulay + GGA : 0.985383E-05 -0.758109E-01 -0.566352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.100035E-05 0.700267E-04 0.106607E-02 + atom # 119 + Hellmann-Feynman : -0.727418E-05 -0.330656E-02 0.450709E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977004E-08 -0.382350E-05 0.200000E-03 + Hartree pot. SCF incomplete : 0.566983E-07 -0.243567E-05 -0.143014E-05 + Pulay + GGA : 0.706272E-05 0.327469E-02 -0.449978E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.164538E-06 -0.381378E-04 0.929652E-03 + atom # 120 + Hellmann-Feynman : 0.507700E-01 0.346990E-01 -0.452976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418751E-05 -0.369444E-05 -0.120952E-03 + Hartree pot. SCF incomplete : 0.343778E-05 0.172873E-05 0.100803E-05 + Pulay + GGA : -0.507344E-01 -0.347645E-01 0.453505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.432713E-04 -0.674756E-04 0.409575E-03 + atom # 121 + Hellmann-Feynman : 0.137747E-04 -0.108508E+00 0.703183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.523205E-10 -0.450438E-04 0.316712E-03 + Hartree pot. SCF incomplete : -0.130070E-06 0.318475E-05 0.379913E-06 + Pulay + GGA : -0.104199E-04 0.109875E+00 -0.705341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.322466E-05 0.132584E-02 -0.184135E-02 + atom # 122 + Hellmann-Feynman : -0.130383E-04 0.204481E-01 -0.499969E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919999E-08 -0.103378E-04 -0.252245E-03 + Hartree pot. SCF incomplete : 0.505975E-07 -0.248253E-06 -0.326099E-05 + Pulay + GGA : 0.127348E-04 -0.199249E-01 0.499796E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.262149E-06 0.512642E-03 -0.428356E-03 + atom # 123 + Hellmann-Feynman : 0.103822E+00 0.491160E-01 0.145006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224537E-04 0.657835E-05 -0.135556E-03 + Hartree pot. SCF incomplete : 0.106692E-04 0.449910E-05 0.112897E-04 + Pulay + GGA : -0.103497E+00 -0.480987E-01 -0.145758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.357988E-03 0.102831E-02 -0.876403E-03 + atom # 124 + Hellmann-Feynman : -0.357006E-04 -0.346291E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589486E-06 0.109113E-04 0.667683E-02 + Hartree pot. SCF incomplete : 0.310754E-07 -0.826800E-07 -0.557546E-05 + Pulay + GGA : 0.135766E-04 0.344593E-01 0.142138E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.226824E-04 -0.158930E-03 0.876880E-01 + atom # 125 + Hellmann-Feynman : 0.209952E-04 -0.103730E+00 0.354776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141243E-06 -0.101782E-03 0.206312E-02 + Hartree pot. SCF incomplete : -0.782524E-07 0.221107E-05 -0.543713E-05 + Pulay + GGA : -0.200990E-04 0.105224E+00 -0.361345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.676718E-06 0.139458E-02 -0.451162E-02 + atom # 126 + Hellmann-Feynman : -0.266097E-01 -0.918485E-01 -0.211147E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987546E-03 0.898048E-03 -0.696558E-02 + Hartree pot. SCF incomplete : -0.203531E-04 -0.848826E-05 0.221568E-04 + Pulay + GGA : 0.273571E-01 0.913578E-01 0.217564E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.260528E-03 0.398816E-03 0.572288E-01 + atom # 127 + Hellmann-Feynman : 0.215936E-01 0.126426E-01 0.192895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765971E-05 -0.145478E-04 0.553000E-02 + Hartree pot. SCF incomplete : -0.179572E-06 -0.243447E-07 0.703061E-06 + Pulay + GGA : -0.207597E-01 -0.121636E-01 -0.193559E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.841326E-03 0.464504E-03 -0.110738E-02 + atom # 128 + Hellmann-Feynman : 0.181780E-04 0.240338E+00 0.141890E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123707E-07 -0.225064E-03 -0.348580E-02 + Hartree pot. SCF incomplete : -0.384580E-08 0.748357E-06 -0.240436E-06 + Pulay + GGA : -0.182999E-04 -0.232754E+00 -0.142589E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.138111E-06 0.735876E-02 -0.733702E-01 + atom # 129 + Hellmann-Feynman : -0.177040E+00 -0.102240E+00 -0.141645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287303E-04 -0.158011E-04 -0.628360E-04 + Hartree pot. SCF incomplete : -0.231370E-05 -0.143200E-05 -0.130414E-05 + Pulay + GGA : 0.177015E+00 0.102226E+00 0.141884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.559522E-04 -0.312848E-04 0.175101E-03 + atom # 130 + Hellmann-Feynman : 0.480119E-01 0.532956E-01 -0.158494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410899E-05 0.454469E-05 -0.153468E-02 + Hartree pot. SCF incomplete : 0.274702E-07 -0.517985E-06 -0.189959E-05 + Pulay + GGA : -0.457604E-01 -0.520654E-01 0.131627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.224735E-02 0.123416E-02 -0.284037E-01 + atom # 131 + Hellmann-Feynman : 0.128890E-04 -0.356420E-01 -0.728551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.913244E-08 0.268311E-05 -0.369713E-04 + Hartree pot. SCF incomplete : 0.269256E-07 0.209136E-06 0.355572E-05 + Pulay + GGA : -0.119476E-04 0.359204E-01 0.690811E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.959228E-06 0.281303E-03 -0.377733E-01 + atom # 132 + Hellmann-Feynman : -0.780670E-01 -0.450018E-01 0.517519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120531E-04 -0.675908E-05 0.108978E-03 + Hartree pot. SCF incomplete : 0.228502E-05 0.236105E-06 0.201436E-05 + Pulay + GGA : 0.779729E-01 0.449640E-01 -0.516955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.103824E-03 -0.443642E-04 0.674429E-03 + atom # 133 + Hellmann-Feynman : 0.708822E-02 0.362501E-02 0.459983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361061E-05 0.545804E-05 0.204664E-03 + Hartree pot. SCF incomplete : -0.162710E-04 -0.247472E-07 -0.423783E-06 + Pulay + GGA : -0.706667E-02 -0.369378E-02 -0.459285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.888990E-05 -0.633416E-04 0.902482E-03 + atom # 134 + Hellmann-Feynman : 0.538215E-05 -0.120985E+00 -0.432945E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.373684E-09 0.536686E-05 -0.113810E-03 + Hartree pot. SCF incomplete : -0.704358E-07 0.356236E-06 0.457830E-05 + Pulay + GGA : -0.643458E-05 0.120809E+00 0.433318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.112324E-05 -0.169534E-03 0.264259E-03 + atom # 135 + Hellmann-Feynman : -0.167964E-01 -0.969977E-02 0.659777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185132E-04 -0.940266E-05 0.319198E-03 + Hartree pot. SCF incomplete : 0.205653E-04 0.884235E-05 -0.131228E-04 + Pulay + GGA : 0.169360E-01 0.979143E-02 -0.661696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.141699E-03 0.911041E-04 -0.161326E-02 + atom # 136 + Hellmann-Feynman : -0.748786E-01 0.595941E-01 -0.535295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801992E-06 0.121855E-04 -0.265601E-03 + Hartree pot. SCF incomplete : 0.141576E-05 -0.198095E-06 -0.348624E-05 + Pulay + GGA : 0.745223E-01 -0.592368E-01 0.535357E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.354092E-03 0.369260E-03 -0.206157E-03 + atom # 137 + Hellmann-Feynman : 0.246458E-04 -0.176771E+00 0.182020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.645158E-08 -0.216414E-04 -0.153749E-03 + Hartree pot. SCF incomplete : 0.338469E-07 -0.135211E-05 0.599141E-05 + Pulay + GGA : -0.249814E-04 0.177199E+00 -0.183012E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.295350E-06 0.404671E-03 -0.113990E-02 + atom # 138 + Hellmann-Feynman : -0.972499E-02 -0.578548E-02 -0.143407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113043E-03 0.106060E-03 0.551205E-02 + Hartree pot. SCF incomplete : -0.846143E-05 -0.387044E-05 -0.983695E-05 + Pulay + GGA : 0.947267E-02 0.564413E-02 0.144237E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.147734E-03 -0.391668E-04 0.884371E-01 + atom # 139 + Hellmann-Feynman : 0.393108E-01 -0.911091E-01 0.243412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484910E-04 -0.720806E-04 0.206425E-02 + Hartree pot. SCF incomplete : 0.434857E-05 0.577804E-07 -0.561624E-05 + Pulay + GGA : -0.396029E-01 0.917556E-01 -0.248916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.239275E-03 0.574513E-03 -0.344542E-02 + atom # 140 + Hellmann-Feynman : 0.621800E-04 -0.549405E-01 -0.186307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.680620E-06 0.229685E-04 -0.646130E-02 + Hartree pot. SCF incomplete : 0.129449E-06 -0.232590E-05 0.854860E-05 + Pulay + GGA : -0.203039E-04 0.551585E-01 0.192691E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.426862E-04 0.238619E-03 0.573905E-01 + atom # 141 + Hellmann-Feynman : 0.161505E+00 -0.930575E-01 0.187315E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245194E-03 0.122526E-03 0.538589E-02 + Hartree pot. SCF incomplete : -0.162241E-05 -0.353636E-07 0.101040E-05 + Pulay + GGA : -0.155978E+00 0.898680E-01 -0.188311E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.528063E-02 -0.306704E-02 -0.457759E-02 + atom # 142 + Hellmann-Feynman : 0.207785E+00 -0.119860E+00 0.141887E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159667E-03 0.508808E-04 -0.348659E-02 + Hartree pot. SCF incomplete : 0.391551E-06 -0.360542E-06 -0.256304E-06 + Pulay + GGA : -0.201228E+00 0.116065E+00 -0.142586E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.639851E-02 -0.374479E-02 -0.733850E-01 + atom # 143 + Hellmann-Feynman : 0.176602E-01 -0.102148E-01 -0.142324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130638E-04 0.855497E-05 -0.705084E-04 + Hartree pot. SCF incomplete : -0.133372E-05 -0.103440E-05 -0.526233E-06 + Pulay + GGA : -0.176736E-01 0.102247E-01 0.142405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.277887E-04 0.174522E-04 0.987609E-05 + atom # 144 + Hellmann-Feynman : 0.701959E-01 0.150150E-01 -0.158516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177090E-05 -0.554801E-05 -0.153459E-02 + Hartree pot. SCF incomplete : -0.434826E-06 -0.195047E-06 -0.271826E-05 + Pulay + GGA : -0.679632E-01 -0.137381E-01 0.131649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.223401E-02 0.127120E-02 -0.284044E-01 + atom # 145 + Hellmann-Feynman : -0.309975E-01 0.178956E-01 -0.728593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137250E-05 0.407585E-06 -0.368603E-04 + Hartree pot. SCF incomplete : 0.257190E-05 0.154984E-05 0.299740E-05 + Pulay + GGA : 0.312523E-01 -0.180665E-01 0.690853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.258748E-03 -0.168887E-03 -0.377734E-01 + atom # 146 + Hellmann-Feynman : 0.658093E-01 -0.379184E-01 0.567365E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823187E-05 0.472632E-05 0.941210E-04 + Hartree pot. SCF incomplete : 0.266318E-05 0.199495E-05 0.123399E-05 + Pulay + GGA : -0.657615E-01 0.378933E-01 -0.566390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.422603E-04 -0.183611E-04 0.107062E-02 + atom # 147 + Hellmann-Feynman : 0.666342E-02 0.446340E-02 0.460031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.633648E-05 0.917976E-06 0.204584E-03 + Hartree pot. SCF incomplete : -0.752272E-07 -0.776902E-06 -0.887068E-06 + Pulay + GGA : -0.672986E-02 -0.441441E-02 -0.459329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.601795E-04 0.491292E-04 0.905878E-03 + atom # 148 + Hellmann-Feynman : -0.104884E+00 0.606116E-01 -0.432986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488442E-05 -0.300779E-05 -0.113436E-03 + Hartree pot. SCF incomplete : 0.107926E-05 0.186150E-05 0.361308E-05 + Pulay + GGA : 0.104721E+00 -0.605120E-01 0.433362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.156527E-03 0.984632E-04 0.266640E-03 + atom # 149 + Hellmann-Feynman : -0.939352E-01 0.542677E-01 0.703302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408344E-04 0.232043E-04 0.314989E-03 + Hartree pot. SCF incomplete : -0.528657E-06 -0.793992E-06 -0.570408E-06 + Pulay + GGA : 0.951196E-01 -0.549202E-01 -0.705456E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.114304E-02 -0.630026E-03 -0.184035E-02 + atom # 150 + Hellmann-Feynman : 0.141219E-01 -0.944530E-01 -0.535342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113656E-04 -0.605004E-05 -0.266429E-03 + Hartree pot. SCF incomplete : 0.997352E-06 0.166762E-05 -0.206131E-05 + Pulay + GGA : -0.140141E-01 0.939890E-01 0.535406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.120167E-03 -0.468351E-03 -0.204106E-03 + atom # 151 + Hellmann-Feynman : -0.153120E+00 0.886355E-01 0.182041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181952E-04 0.992075E-05 -0.153857E-03 + Hartree pot. SCF incomplete : -0.442977E-05 -0.585545E-06 0.198405E-05 + Pulay + GGA : 0.153479E+00 -0.888242E-01 -0.183023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.336641E-03 -0.179345E-03 -0.113404E-02 + atom # 152 + Hellmann-Feynman : -0.297092E-01 0.170556E-01 -0.141327E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261592E-04 0.533019E-04 0.667353E-02 + Hartree pot. SCF incomplete : -0.271718E-05 -0.171530E-05 -0.139380E-05 + Pulay + GGA : 0.295257E-01 -0.169744E-01 0.142138E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.212397E-03 0.132781E-03 0.877319E-01 + atom # 153 + Hellmann-Feynman : -0.592028E-01 0.795655E-01 0.243500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397728E-04 0.797280E-04 0.206430E-02 + Hartree pot. SCF incomplete : -0.831704E-05 -0.891437E-05 -0.498881E-05 + Pulay + GGA : 0.596211E-01 -0.801069E-01 -0.249009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.370249E-03 -0.470567E-03 -0.345059E-02 + atom # 154 + Hellmann-Feynman : -0.474325E-01 0.272436E-01 -0.186312E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.846098E-05 0.116281E-04 -0.645983E-02 + Hartree pot. SCF incomplete : -0.283752E-05 -0.526918E-06 0.843854E-05 + Pulay + GGA : 0.477041E-01 -0.273942E-01 0.192695E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.277208E-03 -0.139535E-03 0.573855E-01 + atom # 155 + Hellmann-Feynman : 0.147612E+00 0.329369E-01 0.197833E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280281E-03 -0.761671E-04 0.488740E-02 + Hartree pot. SCF incomplete : -0.102467E-05 -0.971219E-07 -0.109657E-05 + Pulay + GGA : -0.141212E+00 -0.318202E-01 -0.198755E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.611910E-02 0.104049E-02 -0.433124E-02 + atom # 156 + Hellmann-Feynman : 0.129792E+00 -0.459310E-01 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641061E-03 0.278733E-03 -0.197344E-02 + Hartree pot. SCF incomplete : 0.482835E-06 0.706395E-07 -0.480530E-05 + Pulay + GGA : -0.124374E+00 0.448871E-01 -0.144359E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477693E-02 -0.765032E-03 -0.676015E-01 + atom # 157 + Hellmann-Feynman : 0.159577E-01 0.746599E-01 -0.938886E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110157E-04 -0.203759E-04 -0.825367E-04 + Hartree pot. SCF incomplete : 0.749604E-06 0.267952E-05 -0.259512E-05 + Pulay + GGA : -0.160117E-01 -0.746372E-01 0.939939E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.422351E-04 0.506726E-05 0.202345E-04 + atom # 158 + Hellmann-Feynman : 0.122408E+00 -0.707886E-01 -0.210103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753346E-06 -0.241106E-06 -0.153940E-02 + Hartree pot. SCF incomplete : -0.146362E-05 0.982938E-06 -0.258090E-05 + Pulay + GGA : -0.118662E+00 0.685823E-01 0.178497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.374516E-02 -0.220551E-02 -0.331489E-01 + atom # 159 + Hellmann-Feynman : 0.614006E-01 -0.296785E-01 -0.673408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218591E-05 0.293768E-05 -0.258000E-04 + Hartree pot. SCF incomplete : 0.789353E-06 0.154166E-05 0.409068E-05 + Pulay + GGA : -0.606823E-01 0.278482E-01 0.633718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.716890E-03 -0.182577E-02 -0.397118E-01 + atom # 160 + Hellmann-Feynman : -0.274218E-01 0.864260E-01 0.497343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208834E-06 -0.533841E-05 0.108951E-03 + Hartree pot. SCF incomplete : 0.639018E-06 0.155741E-05 0.590327E-06 + Pulay + GGA : 0.274869E-01 -0.863033E-01 -0.496486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.655364E-04 0.118862E-03 0.966477E-03 + atom # 161 + Hellmann-Feynman : -0.287280E-02 0.166865E-02 0.450725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320226E-05 0.223116E-05 0.199800E-03 + Hartree pot. SCF incomplete : -0.640301E-05 -0.115496E-04 -0.542033E-07 + Pulay + GGA : 0.283581E-02 -0.162513E-02 -0.449991E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.465967E-04 0.342089E-04 0.934084E-03 + atom # 162 + Hellmann-Feynman : 0.555749E-01 0.266759E-01 -0.453045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.721030E-06 0.534331E-05 -0.120646E-03 + Hartree pot. SCF incomplete : 0.275065E-05 0.243798E-05 0.238647E-05 + Pulay + GGA : -0.556281E-01 -0.266018E-01 0.453575E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.511351E-04 0.819446E-04 0.411462E-03 + atom # 163 + Hellmann-Feynman : -0.217067E-01 -0.953553E-01 0.789597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185694E-04 0.141106E-05 0.342864E-03 + Hartree pot. SCF incomplete : 0.148992E-07 -0.291025E-06 -0.159245E-05 + Pulay + GGA : 0.233643E-01 0.946329E-01 -0.792633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.163903E-02 -0.721276E-03 -0.269403E-02 + atom # 164 + Hellmann-Feynman : 0.177925E-01 -0.102825E-01 -0.499958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843701E-05 0.445301E-05 -0.252415E-03 + Hartree pot. SCF incomplete : 0.680326E-06 0.134109E-05 0.983100E-07 + Pulay + GGA : -0.173570E-01 0.100367E-01 0.499786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.427673E-03 -0.239990E-03 -0.424530E-03 + atom # 165 + Hellmann-Feynman : 0.947273E-01 0.653802E-01 0.145013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162496E-04 0.155220E-04 -0.137028E-03 + Hartree pot. SCF incomplete : 0.833104E-06 0.213306E-05 -0.117132E-05 + Pulay + GGA : -0.936850E-01 -0.655834E-01 -0.145746E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.105935E-02 -0.185604E-03 -0.870335E-03 + atom # 166 + Hellmann-Feynman : -0.426648E+00 0.194355E-01 -0.145751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160129E-02 -0.130265E-02 0.451683E-02 + Hartree pot. SCF incomplete : -0.131284E-05 0.116944E-05 0.447130E-05 + Pulay + GGA : 0.434396E+00 -0.199012E-01 0.146512E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.614583E-02 -0.176712E-02 0.806592E-01 + atom # 167 + Hellmann-Feynman : -0.898047E-01 0.517942E-01 0.354948E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.872154E-04 0.502871E-04 0.205966E-02 + Hartree pot. SCF incomplete : 0.229931E-06 -0.211494E-05 -0.661240E-05 + Pulay + GGA : 0.910770E-01 -0.525175E-01 -0.361544E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.118532E-02 -0.675077E-03 -0.454284E-02 + atom # 168 + Hellmann-Feynman : -0.927157E-01 0.226457E-01 -0.211132E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272182E-03 -0.127504E-02 -0.696122E-02 + Hartree pot. SCF incomplete : -0.102717E-05 -0.342220E-05 0.676937E-05 + Pulay + GGA : 0.927075E-01 -0.218158E-01 0.217549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.262938E-03 -0.448580E-03 0.572138E-01 + atom # 169 + Hellmann-Feynman : 0.816394E-01 -0.207835E-01 0.190772E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287820E-03 -0.259485E-03 0.523153E-02 + Hartree pot. SCF incomplete : -0.107331E-06 0.658240E-06 -0.114967E-06 + Pulay + GGA : -0.778394E-01 0.209107E-01 -0.191791E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.351205E-02 -0.131530E-03 -0.495530E-02 + atom # 170 + Hellmann-Feynman : 0.161703E+00 0.347645E-02 0.142161E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351604E-03 -0.739537E-04 -0.271710E-02 + Hartree pot. SCF incomplete : 0.860661E-06 -0.459242E-08 -0.181770E-05 + Pulay + GGA : -0.156292E+00 -0.275087E-02 -0.142874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.505975E-02 0.651625E-03 -0.739718E-01 + atom # 171 + Hellmann-Feynman : 0.229919E-02 -0.644457E-01 -0.188509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128902E-05 0.136205E-04 -0.831380E-04 + Hartree pot. SCF incomplete : -0.112352E-05 0.778053E-06 -0.389324E-06 + Pulay + GGA : -0.237381E-02 0.644100E-01 0.188470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.770244E-04 -0.212494E-04 -0.123238E-03 + atom # 172 + Hellmann-Feynman : 0.561310E-01 -0.189593E-02 -0.209080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251580E-04 0.169135E-04 -0.152213E-02 + Hartree pot. SCF incomplete : -0.602195E-06 0.724158E-06 -0.126051E-05 + Pulay + GGA : -0.543970E-01 0.243418E-02 0.178774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.175854E-02 0.555885E-03 -0.318297E-01 + atom # 173 + Hellmann-Feynman : 0.146261E-03 -0.319539E-01 -0.640947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207181E-05 0.886118E-06 -0.355324E-04 + Hartree pot. SCF incomplete : -0.730034E-06 -0.384793E-05 0.179545E-05 + Pulay + GGA : -0.202757E-03 0.307037E-01 0.604954E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.551535E-04 -0.125319E-02 -0.360266E-01 + atom # 174 + Hellmann-Feynman : 0.540256E-02 -0.508624E-01 0.433871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.576976E-05 0.578230E-05 0.116685E-03 + Hartree pot. SCF incomplete : -0.105370E-05 -0.346962E-05 0.285768E-05 + Pulay + GGA : -0.519115E-02 0.509918E-01 -0.433056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.204588E-03 0.131747E-03 0.934822E-03 + atom # 175 + Hellmann-Feynman : -0.125548E-01 -0.854371E-02 0.448711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115873E-04 0.119593E-04 0.171368E-03 + Hartree pot. SCF incomplete : -0.153546E-05 -0.290586E-05 0.137758E-06 + Pulay + GGA : 0.124364E-01 0.850306E-02 -0.448250E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.131561E-03 -0.315950E-04 0.632959E-03 + atom # 176 + Hellmann-Feynman : -0.585055E-01 -0.312878E-01 -0.414999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171126E-05 -0.209218E-05 -0.120115E-03 + Hartree pot. SCF incomplete : -0.141765E-05 -0.492976E-05 0.226386E-05 + Pulay + GGA : 0.585137E-01 0.313439E-01 0.415045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.505072E-05 0.490782E-04 -0.712406E-04 + atom # 177 + Hellmann-Feynman : -0.739869E-01 -0.114283E-01 0.765661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180119E-04 -0.157659E-04 0.247990E-03 + Hartree pot. SCF incomplete : -0.194334E-06 0.379842E-05 0.898737E-06 + Pulay + GGA : 0.738473E-01 0.114883E-01 -0.765336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.121841E-03 0.480510E-04 0.573875E-03 + atom # 178 + Hellmann-Feynman : 0.542284E-01 -0.209578E-01 -0.487760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758095E-05 0.651527E-06 -0.228938E-03 + Hartree pot. SCF incomplete : 0.171791E-06 0.267577E-07 -0.187352E-06 + Pulay + GGA : -0.538424E-01 0.210919E-01 0.488038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.378525E-03 0.134727E-03 0.493137E-04 + atom # 179 + Hellmann-Feynman : -0.273140E-01 -0.163952E-01 0.215816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426321E-05 -0.207668E-04 -0.156550E-03 + Hartree pot. SCF incomplete : 0.252665E-06 -0.769675E-06 -0.942212E-06 + Pulay + GGA : 0.273522E-01 0.167042E-01 -0.214738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.427755E-04 0.287500E-03 0.920838E-03 + atom # 180 + Hellmann-Feynman : -0.122767E+00 -0.626627E-01 -0.142055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117047E-03 -0.158787E-02 0.912832E-02 + Hartree pot. SCF incomplete : -0.736708E-06 -0.198456E-05 0.373764E-05 + Pulay + GGA : 0.122172E+00 0.637542E-01 0.142842E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.712760E-03 -0.498310E-03 0.878454E-01 + atom # 181 + Hellmann-Feynman : -0.203190E+00 0.556912E-02 0.271171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178478E-04 0.156385E-04 0.185315E-02 + Hartree pot. SCF incomplete : 0.319176E-05 0.194953E-06 -0.664265E-05 + Pulay + GGA : 0.203196E+00 -0.565066E-02 -0.275206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : 0.265329E-04 -0.657047E-04 -0.218818E-02 + atom # 182 + Hellmann-Feynman : 0.213543E-01 -0.118405E-01 -0.189624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118351E-03 -0.892129E-03 -0.661729E-02 + Hartree pot. SCF incomplete : 0.143347E-05 -0.150519E-05 0.923974E-05 + Pulay + GGA : -0.217852E-01 0.132177E-01 0.196233E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.547749E-03 0.483550E-03 0.594843E-01 + atom # 183 + Hellmann-Feynman : 0.227104E-01 0.812946E-01 0.190774E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352545E-03 -0.147776E-03 0.523115E-02 + Hartree pot. SCF incomplete : -0.357221E-06 -0.418459E-06 -0.506086E-06 + Pulay + GGA : -0.206991E-01 -0.780675E-01 -0.191793E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.165844E-02 0.307884E-02 -0.495613E-02 + atom # 184 + Hellmann-Feynman : 0.804243E-01 0.465053E-01 0.144443E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427205E-03 -0.287066E-03 -0.226918E-02 + Hartree pot. SCF incomplete : 0.737588E-06 0.702126E-07 -0.245357E-05 + Pulay + GGA : -0.764561E-01 -0.442123E-01 -0.145056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.354172E-02 0.200603E-02 -0.635224E-01 + atom # 185 + Hellmann-Feynman : -0.546945E-01 0.342036E-01 -0.188618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104896E-04 -0.685184E-05 -0.831429E-04 + Hartree pot. SCF incomplete : -0.818710E-06 -0.104573E-06 -0.323481E-06 + Pulay + GGA : 0.546260E-01 -0.342498E-01 0.188576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.588536E-04 -0.531218E-04 -0.125520E-03 + atom # 186 + Hellmann-Feynman : 0.121797E-01 0.694179E-02 -0.160189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270507E-04 0.157322E-04 -0.152646E-02 + Hartree pot. SCF incomplete : -0.326083E-06 -0.539597E-06 -0.337075E-05 + Pulay + GGA : -0.116645E-01 -0.668885E-02 0.132847E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.541890E-03 0.268132E-03 -0.288712E-01 + atom # 187 + Hellmann-Feynman : -0.310464E-01 -0.179870E-01 -0.649124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.931485E-05 -0.428053E-05 -0.369589E-04 + Hartree pot. SCF incomplete : -0.591678E-06 0.414296E-06 0.488549E-05 + Pulay + GGA : 0.304040E-01 0.175918E-01 0.609430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.652377E-03 -0.399035E-03 -0.397258E-01 + atom # 188 + Hellmann-Feynman : -0.413327E-01 0.301779E-01 0.433869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217383E-05 -0.826610E-05 0.117077E-03 + Hartree pot. SCF incomplete : -0.102164E-06 0.128914E-05 -0.117927E-05 + Pulay + GGA : 0.415414E-01 -0.300475E-01 -0.433058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.210805E-03 0.123403E-03 0.926809E-03 + atom # 189 + Hellmann-Feynman : -0.315239E-01 -0.182766E-01 0.510351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116179E-04 -0.674245E-05 0.193438E-03 + Hartree pot. SCF incomplete : 0.555881E-05 0.116733E-04 -0.106517E-05 + Pulay + GGA : 0.314676E-01 0.182405E-01 -0.509822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.624126E-04 -0.311073E-04 0.722119E-03 + atom # 190 + Hellmann-Feynman : 0.871380E-02 0.489650E-02 -0.391125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159131E-04 -0.959981E-05 -0.109953E-03 + Hartree pot. SCF incomplete : 0.128157E-05 0.249897E-05 0.614448E-07 + Pulay + GGA : -0.859370E-02 -0.481979E-02 0.391197E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.105461E-03 0.696160E-04 -0.379492E-04 + atom # 191 + Hellmann-Feynman : -0.468633E-01 -0.583590E-01 0.765692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.582583E-05 0.248692E-04 0.248572E-03 + Hartree pot. SCF incomplete : 0.468403E-06 -0.196474E-04 -0.151140E-04 + Pulay + GGA : 0.468388E-01 0.582299E-01 -0.765360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.298459E-04 -0.123888E-03 0.564668E-03 + atom # 192 + Hellmann-Feynman : 0.100255E-01 0.571531E-02 -0.505285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114128E-04 0.595454E-05 -0.226143E-03 + Hartree pot. SCF incomplete : 0.130482E-07 -0.124700E-05 -0.703286E-07 + Pulay + GGA : -0.963184E-02 -0.548482E-02 0.505663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.405120E-03 0.235200E-03 0.151444E-03 + atom # 193 + Hellmann-Feynman : -0.369417E-01 -0.213839E-01 0.132228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107897E-04 -0.664309E-05 -0.193994E-03 + Hartree pot. SCF incomplete : -0.113542E-05 0.310378E-05 0.326744E-05 + Pulay + GGA : 0.369736E-01 0.214080E-01 -0.131247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.199977E-04 0.205894E-04 0.790300E-03 + atom # 194 + Hellmann-Feynman : -0.115772E+00 -0.752371E-01 -0.142052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146940E-02 0.753200E-03 0.912639E-02 + Hartree pot. SCF incomplete : -0.100019E-05 0.660584E-05 -0.107447E-04 + Pulay + GGA : 0.116423E+00 0.742406E-01 0.142839E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.819559E-03 -0.236706E-03 0.878093E-01 + atom # 195 + Hellmann-Feynman : -0.158572E+00 -0.917207E-01 0.216811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248237E-03 0.143776E-03 0.175104E-02 + Hartree pot. SCF incomplete : 0.947685E-06 0.235309E-05 -0.639392E-05 + Pulay + GGA : 0.157643E+00 0.911966E-01 -0.220593E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.679001E-03 -0.377995E-03 -0.203713E-02 + atom # 196 + Hellmann-Feynman : -0.397405E-01 -0.233809E-01 -0.184074E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117115E-02 -0.653519E-03 -0.746764E-02 + Hartree pot. SCF incomplete : -0.912103E-06 0.899365E-06 0.906042E-05 + Pulay + GGA : 0.401403E-01 0.235563E-01 0.190762E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.772226E-03 -0.477259E-03 0.594251E-01 + atom # 197 + Hellmann-Feynman : -0.150406E-02 0.183781E-01 0.191810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220234E-03 -0.454649E-04 0.532523E-02 + Hartree pot. SCF incomplete : 0.801861E-06 -0.554779E-06 0.252790E-06 + Pulay + GGA : 0.188941E-02 -0.182688E-01 -0.192668E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.165912E-03 0.632680E-04 -0.325601E-02 + atom # 198 + Hellmann-Feynman : 0.837896E-01 0.138443E+00 0.142157E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204320E-03 -0.329227E-03 -0.271704E-02 + Hartree pot. SCF incomplete : 0.111595E-05 0.897452E-06 -0.103129E-05 + Pulay + GGA : -0.804578E-01 -0.134118E+00 -0.142870E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.312864E-02 0.399595E-02 -0.739861E-01 + atom # 199 + Hellmann-Feynman : -0.602221E-01 -0.219150E-01 -0.135014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.874641E-05 0.579802E-05 -0.631428E-04 + Hartree pot. SCF incomplete : -0.104488E-05 0.890509E-06 -0.746096E-06 + Pulay + GGA : 0.601385E-01 0.218942E-01 0.135067E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.933760E-04 -0.141100E-04 -0.108492E-04 + atom # 200 + Hellmann-Feynman : 0.263965E-01 0.496489E-01 -0.208923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270372E-04 0.134651E-04 -0.152222E-02 + Hartree pot. SCF incomplete : -0.168891E-06 -0.501427E-06 -0.325084E-05 + Pulay + GGA : -0.250287E-01 -0.484779E-01 0.178621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.139470E-02 0.118396E-02 -0.318273E-01 + atom # 201 + Hellmann-Feynman : -0.275949E-01 0.160869E-01 -0.640923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.986205E-06 0.289282E-05 -0.355094E-04 + Hartree pot. SCF incomplete : 0.569703E-05 0.407863E-05 0.152192E-04 + Pulay + GGA : 0.264910E-01 -0.155462E-01 0.604913E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.109727E-02 0.547659E-03 -0.360295E-01 + atom # 202 + Hellmann-Feynman : -0.312900E-01 0.181564E-01 0.536787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421428E-05 0.185215E-04 0.867374E-04 + Hartree pot. SCF incomplete : 0.819876E-06 0.208162E-06 -0.253863E-05 + Pulay + GGA : 0.315467E-01 -0.180995E-01 -0.535862E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.261659E-03 0.756132E-04 0.100900E-02 + atom # 203 + Hellmann-Feynman : -0.137103E-01 -0.655218E-02 0.448654E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.404946E-05 -0.157453E-04 0.170907E-03 + Hartree pot. SCF incomplete : 0.732770E-06 0.297200E-06 -0.193772E-06 + Pulay + GGA : 0.136108E-01 0.648048E-02 -0.448192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.947034E-04 -0.871503E-04 0.633482E-03 + atom # 204 + Hellmann-Feynman : -0.562599E-01 -0.348840E-01 -0.414914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258972E-05 -0.942465E-06 -0.120156E-03 + Hartree pot. SCF incomplete : -0.186239E-04 -0.106212E-04 0.166190E-04 + Pulay + GGA : 0.563217E-01 0.348887E-01 0.414943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.406378E-04 -0.681395E-05 -0.744917E-04 + atom # 205 + Hellmann-Feynman : -0.685425E-01 -0.103918E+00 0.601037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600484E-05 -0.175782E-05 0.267008E-03 + Hartree pot. SCF incomplete : 0.899173E-05 0.357735E-05 0.737762E-05 + Pulay + GGA : 0.689370E-01 0.104105E+00 -0.601161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.397406E-03 0.188712E-03 0.150321E-03 + atom # 206 + Hellmann-Feynman : 0.894197E-02 0.573540E-01 -0.487784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256977E-05 -0.806416E-05 -0.228814E-03 + Hartree pot. SCF incomplete : -0.117691E-05 -0.135746E-05 -0.209840E-05 + Pulay + GGA : -0.863525E-02 -0.570666E-01 0.488063E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.302972E-03 0.277911E-03 0.483753E-04 + atom # 207 + Hellmann-Feynman : -0.279062E-01 -0.152897E-01 0.215813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161386E-04 0.132381E-04 -0.156084E-03 + Hartree pot. SCF incomplete : -0.287516E-06 -0.472308E-06 0.206935E-05 + Pulay + GGA : 0.281868E-01 0.151831E-01 -0.214747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.264138E-03 -0.938560E-04 0.911719E-03 + atom # 208 + Hellmann-Feynman : -0.249302E-01 -0.110326E+00 -0.141808E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.625137E-04 -0.159578E-04 0.643885E-02 + Hartree pot. SCF incomplete : 0.623844E-06 -0.653689E-06 0.107068E-05 + Pulay + GGA : 0.244971E-01 0.109892E+00 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.369996E-03 -0.450499E-03 0.881990E-01 + atom # 209 + Hellmann-Feynman : -0.968075E-01 -0.178842E+00 0.270946E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208454E-04 0.786041E-05 0.185072E-02 + Hartree pot. SCF incomplete : 0.865877E-05 0.954564E-05 -0.702946E-05 + Pulay + GGA : 0.967111E-01 0.178910E+00 -0.274963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.668913E-04 0.851665E-04 -0.217297E-02 + atom # 210 + Hellmann-Feynman : 0.592601E-03 0.240338E-01 -0.189603E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849941E-03 0.365426E-03 -0.662350E-02 + Hartree pot. SCF incomplete : 0.146706E-06 0.475154E-05 -0.149947E-06 + Pulay + GGA : 0.401285E-03 -0.251563E-01 0.196217E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.144091E-03 -0.752256E-03 0.595111E-01 + atom # 211 + Hellmann-Feynman : -0.215937E-01 0.126698E-01 0.192896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.773054E-05 -0.145144E-04 0.553004E-02 + Hartree pot. SCF incomplete : 0.148307E-06 -0.761071E-07 0.686691E-06 + Pulay + GGA : 0.207609E-01 -0.121899E-01 -0.193559E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.840386E-03 0.465350E-03 -0.110733E-02 + atom # 212 + Hellmann-Feynman : -0.471625E-01 0.273543E-01 0.142761E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202485E-03 -0.157712E-03 -0.298914E-02 + Hartree pot. SCF incomplete : 0.144884E-06 0.238162E-06 -0.852466E-06 + Pulay + GGA : 0.455396E-01 -0.264189E-01 -0.143435E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.142026E-02 0.778007E-03 -0.704488E-01 + atom # 213 + Hellmann-Feynman : 0.177039E+00 -0.102279E+00 -0.141661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287429E-04 -0.158083E-04 -0.628291E-04 + Hartree pot. SCF incomplete : 0.249604E-05 -0.150677E-05 -0.129419E-05 + Pulay + GGA : -0.177016E+00 0.102265E+00 0.141899E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.546381E-04 -0.314342E-04 0.173984E-03 + atom # 214 + Hellmann-Feynman : -0.480217E-01 0.533214E-01 -0.158485E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.410823E-05 0.454148E-05 -0.153468E-02 + Hartree pot. SCF incomplete : -0.248456E-07 -0.526405E-06 -0.192098E-05 + Pulay + GGA : 0.457680E-01 -0.520914E-01 0.131618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.224966E-02 0.123402E-02 -0.284038E-01 + atom # 215 + Hellmann-Feynman : -0.111988E-01 0.648860E-02 -0.764204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328964E-05 -0.829629E-06 -0.908424E-05 + Hartree pot. SCF incomplete : 0.878533E-06 -0.245735E-06 0.716668E-05 + Pulay + GGA : 0.100619E-01 -0.585008E-02 0.723003E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.113275E-02 0.637452E-03 -0.412032E-01 + atom # 216 + Hellmann-Feynman : 0.780858E-01 -0.450155E-01 0.517535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120513E-04 -0.677605E-05 0.108994E-03 + Hartree pot. SCF incomplete : -0.230239E-05 0.256251E-06 0.205872E-05 + Pulay + GGA : -0.779927E-01 0.449778E-01 -0.516972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.102851E-03 -0.442139E-04 0.673724E-03 + atom # 217 + Hellmann-Feynman : -0.707132E-02 0.362514E-02 0.459998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360920E-05 0.546138E-05 0.204668E-03 + Hartree pot. SCF incomplete : 0.162762E-04 -0.200952E-07 -0.533511E-06 + Pulay + GGA : 0.704849E-02 -0.369389E-02 -0.459298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.101666E-04 -0.633081E-04 0.903738E-03 + atom # 218 + Hellmann-Feynman : -0.986799E-01 0.570343E-01 -0.465768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111920E-04 -0.646484E-05 -0.117156E-03 + Hartree pot. SCF incomplete : -0.402619E-06 -0.986311E-06 0.190780E-05 + Pulay + GGA : 0.986769E-01 -0.570205E-01 0.466027E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.784039E-05 0.640140E-05 0.143627E-03 + atom # 219 + Hellmann-Feynman : 0.167768E-01 -0.970202E-02 0.659794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185233E-04 -0.940065E-05 0.319095E-03 + Hartree pot. SCF incomplete : -0.205066E-04 0.872992E-05 -0.130623E-04 + Pulay + GGA : -0.169150E-01 0.979378E-02 -0.661713E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.140129E-03 0.910961E-04 -0.161315E-02 + atom # 220 + Hellmann-Feynman : 0.748737E-01 0.596074E-01 -0.535294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.776436E-06 0.122211E-04 -0.265614E-03 + Hartree pot. SCF incomplete : -0.142831E-05 -0.286685E-06 -0.343172E-05 + Pulay + GGA : -0.745197E-01 -0.592520E-01 0.535358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.351870E-03 0.367353E-03 -0.205157E-03 + atom # 221 + Hellmann-Feynman : -0.338742E-01 0.196219E-01 0.175235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248845E-05 -0.275780E-05 -0.146099E-03 + Hartree pot. SCF incomplete : 0.117686E-05 0.479359E-07 0.141802E-05 + Pulay + GGA : 0.341481E-01 -0.197595E-01 -0.174615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.277608E-03 -0.140223E-03 0.475218E-03 + atom # 222 + Hellmann-Feynman : 0.960534E-02 -0.578836E-02 -0.143408E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114007E-03 0.105743E-03 0.551180E-02 + Hartree pot. SCF incomplete : 0.849803E-05 -0.393135E-05 -0.100785E-04 + Pulay + GGA : -0.939429E-02 0.564782E-02 0.144237E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.105541E-03 -0.387281E-04 0.884220E-01 + atom # 223 + Hellmann-Feynman : -0.392636E-01 -0.910912E-01 0.243386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487424E-04 -0.719976E-04 0.206416E-02 + Hartree pot. SCF incomplete : -0.441399E-05 -0.167501E-06 -0.581874E-05 + Pulay + GGA : 0.395580E-01 0.917379E-01 -0.248887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.241160E-03 0.574530E-03 -0.344292E-02 + atom # 224 + Hellmann-Feynman : 0.415428E-01 -0.241498E-01 -0.175167E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.574630E-03 0.343704E-03 -0.663174E-02 + Hartree pot. SCF incomplete : 0.692704E-05 -0.240856E-05 -0.553109E-06 + Pulay + GGA : -0.404212E-01 0.234880E-01 0.181663E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.553896E-03 -0.320506E-03 0.583254E-01 + atom # 225 + Hellmann-Feynman : 0.236380E-04 -0.248133E-01 0.192900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673811E-08 -0.279107E-04 0.553036E-02 + Hartree pot. SCF incomplete : -0.204264E-07 -0.797679E-06 0.725149E-06 + Pulay + GGA : -0.223756E-04 0.238487E-01 -0.193563E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.123525E-05 -0.993352E-03 -0.110155E-02 + atom # 226 + Hellmann-Feynman : -0.207719E+00 -0.119843E+00 0.141887E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159626E-03 0.508716E-04 -0.348669E-02 + Hartree pot. SCF incomplete : -0.361166E-06 -0.394239E-06 -0.252779E-06 + Pulay + GGA : 0.201163E+00 0.116048E+00 -0.142586E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.639638E-02 -0.374413E-02 -0.733857E-01 + atom # 227 + Hellmann-Feynman : -0.329296E-04 0.204506E+00 -0.141702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279987E-08 0.339569E-04 -0.626101E-04 + Hartree pot. SCF incomplete : -0.559495E-07 0.126678E-05 -0.305244E-05 + Pulay + GGA : 0.331262E-04 -0.204474E+00 0.141942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.137829E-06 0.671163E-04 0.174811E-03 + atom # 228 + Hellmann-Feynman : 0.123003E-04 -0.305604E-04 -0.313454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205026E-08 0.200857E-06 -0.150540E-02 + Hartree pot. SCF incomplete : -0.879621E-08 -0.392335E-06 -0.346111E-06 + Pulay + GGA : -0.114423E-04 -0.137912E-04 0.282014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.851242E-06 -0.445431E-04 -0.329451E-01 + atom # 229 + Hellmann-Feynman : 0.310250E-01 0.178956E-01 -0.728590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138363E-05 0.406454E-06 -0.368661E-04 + Hartree pot. SCF incomplete : -0.251511E-05 0.155713E-05 0.296944E-05 + Pulay + GGA : -0.312778E-01 -0.180667E-01 0.690852E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.256686E-03 -0.169181E-03 -0.377716E-01 + atom # 230 + Hellmann-Feynman : -0.114835E-05 0.901688E-01 0.517673E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.992442E-08 0.132933E-04 0.108622E-03 + Hartree pot. SCF incomplete : 0.940858E-08 0.125974E-05 0.338871E-06 + Pulay + GGA : 0.133055E-05 -0.900580E-01 -0.517105E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.181685E-06 0.125388E-03 0.676365E-03 + atom # 231 + Hellmann-Feynman : -0.372842E-05 0.269693E-04 0.500428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681635E-08 0.340968E-06 0.222237E-03 + Hartree pot. SCF incomplete : -0.472274E-07 0.151493E-05 -0.497381E-07 + Pulay + GGA : 0.314155E-05 -0.220309E-04 -0.499613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.640906E-06 0.679431E-05 0.103745E-02 + atom # 232 + Hellmann-Feynman : 0.104882E+00 0.606034E-01 -0.432992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489035E-05 -0.301200E-05 -0.113459E-03 + Hartree pot. SCF incomplete : -0.109170E-05 0.186321E-05 0.359932E-05 + Pulay + GGA : -0.104721E+00 -0.605038E-01 0.433368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.155062E-03 0.984728E-04 0.265464E-03 + atom # 233 + Hellmann-Feynman : -0.118488E-04 0.193053E-01 0.659850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.730420E-08 0.225221E-04 0.318949E-03 + Hartree pot. SCF incomplete : -0.160067E-07 -0.384814E-05 0.226097E-05 + Pulay + GGA : 0.132693E-04 -0.194537E-01 -0.661772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.139727E-05 -0.129696E-03 -0.160133E-02 + atom # 234 + Hellmann-Feynman : -0.131553E-04 0.966688E-05 -0.580927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.779029E-08 -0.796364E-06 -0.268077E-03 + Hartree pot. SCF incomplete : -0.635623E-07 0.408565E-06 -0.200880E-05 + Pulay + GGA : 0.132842E-04 0.328962E-05 0.580530E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.576172E-07 0.125687E-04 -0.667490E-03 + atom # 235 + Hellmann-Feynman : 0.153142E+00 0.886208E-01 0.181993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181620E-04 0.990696E-05 -0.153896E-03 + Hartree pot. SCF incomplete : 0.452466E-05 -0.597618E-06 0.208701E-05 + Pulay + GGA : -0.153498E+00 -0.888083E-01 -0.182977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.333589E-03 -0.178242E-03 -0.113582E-02 + atom # 236 + Hellmann-Feynman : -0.600945E-04 0.111446E-01 -0.143407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.727465E-06 -0.909218E-04 0.551349E-02 + Hartree pot. SCF incomplete : 0.415410E-07 0.210226E-05 0.445852E-05 + Pulay + GGA : 0.400732E-04 -0.108839E-01 0.144236E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.207073E-04 0.171877E-03 0.884423E-01 + atom # 237 + Hellmann-Feynman : 0.272965E-04 -0.333451E-04 0.200698E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140659E-06 0.107580E-05 0.194532E-02 + Hartree pot. SCF incomplete : 0.267638E-07 -0.186144E-05 -0.792909E-05 + Pulay + GGA : -0.259304E-04 0.625297E-04 -0.206878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.125220E-05 0.283990E-04 -0.424308E-02 + atom # 238 + Hellmann-Feynman : 0.475655E-01 0.272494E-01 -0.186312E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.712612E-05 0.116498E-04 -0.646006E-02 + Hartree pot. SCF incomplete : 0.266848E-05 -0.699884E-06 0.842534E-05 + Pulay + GGA : -0.477544E-01 -0.274025E-01 0.192696E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.193339E-03 -0.142209E-03 0.573953E-01 + atom # 239 + Hellmann-Feynman : 0.149990E-01 -0.102068E-01 0.191803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133360E-03 -0.195953E-03 0.532555E-02 + Hartree pot. SCF incomplete : -0.238589E-06 0.111608E-05 0.485612E-06 + Pulay + GGA : -0.147071E-01 0.104840E-01 -0.192661E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.158286E-03 0.823619E-04 -0.325516E-02 + atom # 240 + Hellmann-Feynman : 0.335761E-05 -0.543922E-01 0.142759E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184535E-07 0.192848E-03 -0.298931E-02 + Hartree pot. SCF incomplete : -0.199152E-07 0.789593E-06 -0.140325E-05 + Pulay + GGA : -0.349829E-05 0.525113E-01 -0.143434E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.179057E-06 -0.168733E-02 -0.704563E-01 + atom # 241 + Hellmann-Feynman : -0.490958E-01 -0.412879E-01 -0.135003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126722E-06 -0.941566E-05 -0.634396E-04 + Hartree pot. SCF incomplete : -0.250166E-06 -0.156969E-05 -0.224746E-05 + Pulay + GGA : 0.490366E-01 0.412280E-01 0.135056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.595394E-04 -0.708567E-04 -0.125142E-04 + atom # 242 + Hellmann-Feynman : 0.220539E-01 -0.682832E-01 -0.158361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586401E-05 0.155784E-05 -0.153460E-02 + Hartree pot. SCF incomplete : -0.807496E-07 0.587802E-06 -0.849958E-06 + Pulay + GGA : -0.220842E-01 0.656523E-01 0.131498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.245367E-04 -0.262880E-02 -0.283989E-01 + atom # 243 + Hellmann-Feynman : 0.149015E-04 -0.128086E-01 -0.764179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.721833E-08 0.529028E-05 -0.924100E-05 + Hartree pot. SCF incomplete : -0.358983E-07 -0.437133E-06 0.512746E-05 + Pulay + GGA : -0.138938E-04 0.114823E-01 0.722984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.964520E-06 -0.132145E-02 -0.411991E-01 + atom # 244 + Hellmann-Feynman : -0.279389E-04 -0.361679E-01 0.536840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182479E-04 -0.644243E-05 0.861047E-04 + Hartree pot. SCF incomplete : -0.460899E-06 -0.121868E-05 0.173820E-06 + Pulay + GGA : 0.188431E-03 0.363822E-01 -0.535912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.178279E-03 0.206694E-03 0.101428E-02 + atom # 245 + Hellmann-Feynman : -0.543998E-03 -0.785011E-02 0.460051E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283272E-05 -0.511666E-05 0.204552E-03 + Hartree pot. SCF incomplete : 0.232131E-05 0.270974E-05 0.410068E-06 + Pulay + GGA : 0.471472E-03 0.788793E-02 -0.459352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.673726E-04 0.354147E-04 0.903936E-03 + atom # 246 + Hellmann-Feynman : 0.140642E-04 -0.113913E+00 -0.465816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.719170E-08 0.127894E-04 -0.117465E-03 + Hartree pot. SCF incomplete : -0.407608E-07 -0.205524E-06 0.242699E-05 + Pulay + GGA : -0.142587E-04 0.113916E+00 0.466070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.228073E-06 0.160965E-04 0.139691E-03 + atom # 247 + Hellmann-Feynman : -0.124371E+00 -0.741544E-02 0.601237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.527616E-05 -0.210540E-05 0.267359E-03 + Hartree pot. SCF incomplete : 0.275753E-05 0.221869E-05 -0.176921E-05 + Pulay + GGA : 0.124723E+00 0.768290E-02 -0.601356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.349869E-03 0.267575E-03 0.146107E-03 + atom # 248 + Hellmann-Feynman : 0.888965E-01 0.351224E-01 -0.535338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106844E-04 -0.772470E-05 -0.266618E-03 + Hartree pot. SCF incomplete : -0.292769E-06 0.847249E-06 -0.763399E-06 + Pulay + GGA : -0.884314E-01 -0.349732E-01 0.535406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.475553E-03 0.142346E-03 -0.199726E-03 + atom # 249 + Hellmann-Feynman : 0.931981E-05 -0.391436E-01 0.175177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.752813E-10 0.283784E-05 -0.146861E-03 + Hartree pot. SCF incomplete : 0.910970E-07 0.167430E-05 0.110984E-06 + Pulay + GGA : -0.896301E-05 0.394742E-01 -0.174535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.447971E-06 0.335162E-03 0.494772E-03 + atom # 250 + Hellmann-Feynman : -0.107775E+00 0.335081E-01 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203163E-04 0.119680E-03 0.643798E-02 + Hartree pot. SCF incomplete : 0.462044E-06 0.214284E-05 0.186108E-05 + Pulay + GGA : 0.107160E+00 -0.336404E-01 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.634888E-03 -0.105156E-04 0.882428E-01 + atom # 251 + Hellmann-Feynman : -0.985627E-01 0.115986E-01 0.243468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890133E-04 -0.365759E-05 0.206432E-02 + Hartree pot. SCF incomplete : -0.952358E-05 -0.105185E-04 -0.616637E-05 + Pulay + GGA : 0.992787E-01 -0.116478E-01 -0.248989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.617479E-03 -0.634475E-04 -0.346348E-02 + atom # 252 + Hellmann-Feynman : 0.640216E-04 0.477896E-01 -0.175189E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923216E-06 -0.645327E-03 -0.662973E-02 + Hartree pot. SCF incomplete : 0.709014E-08 0.494863E-05 0.931696E-05 + Pulay + GGA : -0.265727E-04 -0.465467E-01 0.181682E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.383792E-04 0.602488E-03 0.583035E-01 + atom # 253 + Hellmann-Feynman : 0.163180E-05 -0.642526E-01 0.200880E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119386E-07 -0.169322E-03 0.539775E-02 + Hartree pot. SCF incomplete : 0.124595E-07 0.656482E-06 -0.566340E-06 + Pulay + GGA : -0.244446E-05 0.619405E-01 -0.201420E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.812140E-06 -0.248080E-02 -0.565955E-05 + atom # 254 + Hellmann-Feynman : -0.161664E+00 0.349894E-02 0.142161E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351505E-03 -0.739905E-04 -0.271744E-02 + Hartree pot. SCF incomplete : -0.930296E-06 -0.139942E-07 -0.188444E-05 + Pulay + GGA : 0.156254E+00 -0.277268E-02 -0.142873E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.505918E-02 0.652259E-03 -0.739718E-01 + atom # 255 + Hellmann-Feynman : -0.216367E-04 -0.605901E-01 -0.174152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167045E-08 -0.468433E-05 -0.699337E-04 + Hartree pot. SCF incomplete : 0.107310E-07 0.724575E-05 0.171622E-05 + Pulay + GGA : 0.215372E-04 0.604947E-01 0.174057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.904413E-07 -0.928948E-04 -0.163823E-03 + atom # 256 + Hellmann-Feynman : -0.134433E-05 0.360554E-01 -0.193516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720728E-08 0.629909E-06 -0.150421E-02 + Hartree pot. SCF incomplete : -0.343212E-07 0.432996E-06 -0.174918E-05 + Pulay + GGA : 0.116453E-05 -0.334789E-01 0.165840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.206919E-06 0.257754E-02 -0.291821E-01 + atom # 257 + Hellmann-Feynman : -0.124627E-03 -0.319539E-01 -0.640966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208431E-05 0.878976E-06 -0.355525E-04 + Hartree pot. SCF incomplete : 0.735012E-06 -0.376559E-05 0.180105E-05 + Pulay + GGA : 0.180168E-03 0.307029E-01 0.604974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.541916E-04 -0.125390E-02 -0.360257E-01 + atom # 258 + Hellmann-Feynman : 0.191158E-06 -0.622704E-01 0.417059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260095E-07 -0.169247E-04 0.646899E-04 + Hartree pot. SCF incomplete : 0.101074E-06 -0.352805E-05 0.507640E-05 + Pulay + GGA : 0.241487E-05 0.623871E-01 -0.416292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.268109E-05 0.962902E-04 0.837487E-03 + atom # 259 + Hellmann-Feynman : 0.109177E-04 0.278875E-01 0.457227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.387366E-08 0.963427E-05 0.202490E-03 + Hartree pot. SCF incomplete : 0.868552E-08 -0.554727E-05 0.695905E-06 + Pulay + GGA : -0.111636E-04 -0.279105E-01 -0.456837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.241064E-06 -0.189324E-04 0.592758E-03 + atom # 260 + Hellmann-Feynman : 0.584957E-01 -0.313186E-01 -0.415001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171348E-05 -0.209661E-05 -0.120156E-03 + Hartree pot. SCF incomplete : 0.138726E-05 -0.495024E-05 0.226277E-05 + Pulay + GGA : -0.585041E-01 0.313753E-01 0.415050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.527624E-05 0.496485E-04 -0.692973E-04 + atom # 261 + Hellmann-Feynman : -0.282813E-05 0.248296E-02 0.576795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124678E-07 -0.146069E-04 0.376588E-03 + Hartree pot. SCF incomplete : -0.348366E-07 -0.584028E-05 -0.190628E-05 + Pulay + GGA : 0.479651E-05 -0.199058E-02 -0.576846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.194602E-05 0.471936E-03 0.323974E-03 + atom # 262 + Hellmann-Feynman : 0.276885E-04 -0.501876E-01 -0.460393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331576E-07 -0.196968E-04 -0.285632E-03 + Hartree pot. SCF incomplete : -0.164550E-07 0.383384E-06 0.143463E-05 + Pulay + GGA : -0.280178E-04 0.505308E-01 0.461424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.312589E-06 0.323900E-03 0.746500E-03 + atom # 263 + Hellmann-Feynman : 0.273216E-01 -0.164061E-01 0.215830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.422772E-05 -0.207740E-04 -0.156546E-03 + Hartree pot. SCF incomplete : -0.225131E-06 -0.886793E-06 -0.104765E-05 + Pulay + GGA : -0.273587E-01 0.167159E-01 -0.214753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.415366E-04 0.288203E-03 0.919805E-03 + atom # 264 + Hellmann-Feynman : -0.450313E-04 -0.135560E+00 -0.142307E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197786E-06 -0.216836E-03 0.633287E-02 + Hartree pot. SCF incomplete : -0.423278E-07 -0.188865E-05 0.929581E-06 + Pulay + GGA : -0.494029E-05 0.135852E+00 0.143131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.498161E-04 0.727554E-04 0.887748E-01 + atom # 265 + Hellmann-Feynman : 0.966279E-05 -0.304071E-01 0.196089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.918721E-07 0.469451E-04 0.200852E-02 + Hartree pot. SCF incomplete : 0.345605E-07 0.268976E-06 -0.448430E-05 + Pulay + GGA : -0.105635E-04 0.311953E-01 -0.199917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.957991E-06 0.835361E-03 -0.182405E-02 + atom # 266 + Hellmann-Feynman : -0.212294E-01 -0.118550E-01 -0.189621E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120186E-03 -0.892188E-03 -0.661717E-02 + Hartree pot. SCF incomplete : -0.151879E-05 -0.148070E-05 0.928264E-05 + Pulay + GGA : 0.217319E-01 0.132275E-01 0.196230E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.621135E-03 0.478820E-03 0.594827E-01 + atom # 267 + Hellmann-Feynman : -0.729086E-02 -0.411096E-02 0.181873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138694E-03 -0.988197E-04 0.544762E-02 + Hartree pot. SCF incomplete : -0.581410E-06 -0.283561E-06 0.570672E-06 + Pulay + GGA : 0.832672E-02 0.470800E-02 -0.182844E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.896578E-03 0.497932E-03 -0.426690E-02 + atom # 268 + Hellmann-Feynman : 0.278123E-05 -0.314736E-01 0.144239E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590562E-07 -0.273398E-03 -0.297808E-02 + Hartree pot. SCF incomplete : -0.528100E-08 0.693116E-06 -0.257044E-05 + Pulay + GGA : -0.299904E-05 0.311394E-01 -0.144858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.282147E-06 -0.606903E-03 -0.648644E-01 + atom # 269 + Hellmann-Feynman : 0.164272E-02 0.100702E-02 -0.147428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300936E-05 0.229827E-05 -0.584065E-04 + Hartree pot. SCF incomplete : -0.495774E-06 -0.219278E-04 -0.164740E-04 + Pulay + GGA : -0.170413E-02 -0.101585E-02 0.147210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.588962E-04 -0.284636E-04 -0.292680E-03 + atom # 270 + Hellmann-Feynman : 0.443233E-01 -0.346532E-01 -0.240149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114253E-04 -0.159269E-04 -0.151057E-02 + Hartree pot. SCF incomplete : -0.649354E-06 -0.783595E-06 -0.338836E-05 + Pulay + GGA : -0.419489E-01 0.334970E-01 0.209959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.236229E-02 -0.117290E-02 -0.317043E-01 + atom # 271 + Hellmann-Feynman : 0.638756E-06 -0.616476E-01 -0.619475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139939E-07 0.339718E-05 -0.449503E-04 + Hartree pot. SCF incomplete : 0.350603E-08 0.538383E-05 0.851056E-05 + Pulay + GGA : -0.149855E-05 0.604538E-01 0.584079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.870281E-06 -0.118503E-02 -0.354324E-01 + atom # 272 + Hellmann-Feynman : -0.811202E-01 -0.467797E-01 0.433090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.877873E-05 -0.540486E-05 0.725060E-04 + Hartree pot. SCF incomplete : 0.116770E-05 0.103955E-04 -0.137147E-04 + Pulay + GGA : 0.811462E-01 0.467920E-01 -0.432387E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.184003E-04 0.172801E-04 0.762210E-03 + atom # 273 + Hellmann-Feynman : 0.319460E-03 -0.426872E-01 0.466501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904455E-05 -0.133711E-04 0.186157E-03 + Hartree pot. SCF incomplete : 0.592440E-05 0.934405E-05 -0.400986E-06 + Pulay + GGA : -0.334579E-03 0.426790E-01 -0.466318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.182396E-04 -0.122017E-04 0.368562E-03 + atom # 274 + Hellmann-Feynman : -0.267139E-04 -0.166689E-01 -0.384223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989518E-08 0.103376E-04 -0.122728E-03 + Hartree pot. SCF incomplete : 0.243937E-09 -0.223404E-05 0.258857E-05 + Pulay + GGA : 0.251511E-04 0.167508E-01 0.384092E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.155268E-05 0.899642E-04 -0.251236E-03 + atom # 275 + Hellmann-Feynman : 0.831965E-02 0.468755E-02 0.620326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246247E-05 0.102918E-05 0.372889E-03 + Hartree pot. SCF incomplete : -0.234051E-05 0.152016E-05 0.533514E-06 + Pulay + GGA : -0.835665E-02 -0.472322E-02 -0.620875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.418023E-04 -0.331236E-04 -0.175594E-03 + atom # 276 + Hellmann-Feynman : 0.387545E-02 -0.268165E-01 -0.418935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111094E-04 0.788634E-05 -0.231624E-03 + Hartree pot. SCF incomplete : 0.927891E-07 -0.152713E-05 0.139115E-05 + Pulay + GGA : -0.374574E-02 0.269463E-01 0.419625E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.118691E-03 0.136099E-03 0.460108E-03 + atom # 277 + Hellmann-Feynman : -0.693435E-05 -0.228168E-01 0.137476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264159E-07 0.135911E-04 -0.128871E-03 + Hartree pot. SCF incomplete : -0.251143E-07 -0.345250E-05 -0.416515E-05 + Pulay + GGA : 0.714601E-05 0.229203E-01 -0.137078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.212964E-06 0.113641E-03 0.265164E-03 + atom # 278 + Hellmann-Feynman : -0.807512E-01 -0.467313E-01 -0.144109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426677E-03 -0.207893E-03 0.587944E-02 + Hartree pot. SCF incomplete : -0.407771E-05 0.940886E-06 -0.150831E-05 + Pulay + GGA : 0.804221E-01 0.465936E-01 0.144938E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.759920E-03 -0.344699E-03 0.887855E-01 + atom # 279 + Hellmann-Feynman : -0.601151E-01 -0.374549E-01 0.247944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443739E-04 0.256065E-04 0.204438E-02 + Hartree pot. SCF incomplete : -0.100433E-04 0.107440E-04 -0.490498E-05 + Pulay + GGA : 0.597737E-01 0.375660E-01 -0.252030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.395830E-03 0.147514E-03 -0.204653E-02 + atom # 280 + Hellmann-Feynman : 0.397186E-04 -0.122544E-01 -0.179681E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.563095E-06 -0.218288E-03 -0.654389E-02 + Hartree pot. SCF incomplete : -0.891809E-07 0.414461E-05 0.486159E-05 + Pulay + GGA : -0.669455E-05 0.124924E-01 0.186196E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.334979E-04 0.237805E-04 0.586130E-01 + atom # 281 + Hellmann-Feynman : -0.557813E-01 0.323924E-01 0.200878E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130536E-03 0.567021E-04 0.539770E-02 + Hartree pot. SCF incomplete : -0.109656E-06 -0.353053E-06 -0.217194E-05 + Pulay + GGA : 0.537793E-01 -0.312412E-01 -0.201419E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.213269E-02 0.120763E-02 -0.120009E-04 + atom # 282 + Hellmann-Feynman : -0.272840E-01 0.157915E-01 0.144240E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201534E-03 0.751076E-04 -0.297766E-02 + Hartree pot. SCF incomplete : 0.995697E-06 0.193333E-06 -0.178904E-05 + Pulay + GGA : 0.269934E-01 -0.156284E-01 -0.144859E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.491095E-03 0.238425E-03 -0.648644E-01 + atom # 283 + Hellmann-Feynman : -0.525850E-01 0.303034E-01 -0.174178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.464107E-05 0.357343E-05 -0.695852E-04 + Hartree pot. SCF incomplete : 0.929574E-05 0.430828E-05 0.779495E-05 + Pulay + GGA : 0.524985E-01 -0.302615E-01 0.174075E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.818678E-04 0.497920E-04 -0.164151E-03 + atom # 284 + Hellmann-Feynman : -0.778074E-02 0.557837E-01 -0.240000E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195963E-04 -0.169254E-05 -0.151045E-02 + Hartree pot. SCF incomplete : -0.152901E-05 -0.148792E-05 -0.592906E-05 + Pulay + GGA : 0.800479E-02 -0.532077E-01 0.209815E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.202921E-03 0.257289E-02 -0.317015E-01 + atom # 285 + Hellmann-Feynman : -0.533647E-01 0.307934E-01 -0.619441E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215050E-05 -0.759124E-07 -0.449100E-04 + Hartree pot. SCF incomplete : 0.663868E-05 0.305157E-05 0.113550E-04 + Pulay + GGA : 0.523488E-01 -0.302346E-01 0.584042E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.100711E-02 0.561758E-03 -0.354327E-01 + atom # 286 + Hellmann-Feynman : -0.540558E-01 0.312810E-01 0.417154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147244E-04 0.829116E-05 0.650628E-04 + Hartree pot. SCF incomplete : 0.231480E-05 -0.129959E-06 -0.309995E-05 + Pulay + GGA : 0.541427E-01 -0.313156E-01 -0.416384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.744883E-04 -0.264223E-04 0.831870E-03 + atom # 287 + Hellmann-Feynman : -0.367755E-01 0.216984E-01 0.466435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161634E-04 -0.749878E-06 0.186199E-03 + Hartree pot. SCF incomplete : 0.964378E-05 0.922999E-05 0.992185E-06 + Pulay + GGA : 0.367556E-01 -0.217066E-01 -0.466253E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.264003E-04 0.308785E-06 0.369456E-03 + atom # 288 + Hellmann-Feynman : -0.144558E-01 0.835386E-02 -0.384258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.927965E-05 -0.548728E-05 -0.122842E-03 + Hartree pot. SCF incomplete : -0.141479E-04 0.354534E-06 0.329031E-05 + Pulay + GGA : 0.145333E-01 -0.837928E-02 0.384126E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.726452E-04 -0.305471E-04 -0.251570E-03 + atom # 289 + Hellmann-Feynman : 0.225987E-02 -0.132767E-02 0.576730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151129E-04 0.899252E-05 0.375323E-03 + Hartree pot. SCF incomplete : -0.782426E-05 0.284788E-05 0.664542E-05 + Pulay + GGA : -0.184795E-02 0.109990E-02 -0.576793E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.388981E-03 -0.215930E-03 0.318461E-03 + atom # 290 + Hellmann-Feynman : -0.212548E-01 0.168200E-01 -0.418964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150930E-05 -0.146908E-04 -0.231930E-03 + Hartree pot. SCF incomplete : 0.203756E-06 -0.260965E-05 0.133477E-05 + Pulay + GGA : 0.214275E-01 -0.167582E-01 0.419657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.174436E-03 0.444249E-04 0.461455E-03 + atom # 291 + Hellmann-Feynman : -0.198054E-01 0.112964E-01 0.137420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113310E-04 -0.724224E-05 -0.129008E-03 + Hartree pot. SCF incomplete : -0.102854E-04 0.359532E-05 0.121214E-04 + Pulay + GGA : 0.198975E-01 -0.113345E-01 -0.137050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.932024E-04 -0.417986E-04 0.252621E-03 + atom # 292 + Hellmann-Feynman : -0.117256E+00 0.676451E-01 -0.142308E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222288E-03 0.169521E-03 0.632668E-02 + Hartree pot. SCF incomplete : -0.885109E-06 -0.591220E-06 0.570759E-06 + Pulay + GGA : 0.117465E+00 -0.677853E-01 0.143132E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.134253E-04 0.287175E-04 0.887345E-01 + atom # 293 + Hellmann-Feynman : -0.621667E-01 -0.336537E-01 0.247898E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412794E-05 -0.470149E-04 0.204404E-02 + Hartree pot. SCF incomplete : -0.774452E-05 0.835511E-05 -0.535779E-05 + Pulay + GGA : 0.620957E-01 0.332891E-01 -0.251985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.829084E-04 -0.403220E-03 -0.204752E-02 + atom # 294 + Hellmann-Feynman : -0.103107E-01 0.565887E-02 -0.179683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204650E-03 0.135349E-03 -0.654366E-02 + Hartree pot. SCF incomplete : 0.204871E-04 -0.909508E-05 0.203556E-04 + Pulay + GGA : 0.105589E-01 -0.582889E-02 0.186199E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.639916E-04 -0.437600E-04 0.586415E-01 + atom # 295 + Hellmann-Feynman : -0.164943E-01 -0.763215E-02 0.191826E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869947E-04 0.184884E-03 0.532498E-02 + Hartree pot. SCF incomplete : 0.543693E-06 -0.101069E-07 0.167318E-06 + Pulay + GGA : 0.165897E-01 0.723841E-02 -0.192683E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.895495E-05 -0.208864E-03 -0.324483E-02 + atom # 296 + Hellmann-Feynman : -0.778054E-01 -0.141576E+00 0.142159E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147268E-03 0.279889E-03 -0.271759E-02 + Hartree pot. SCF incomplete : 0.290459E-06 -0.915479E-06 -0.859176E-06 + Pulay + GGA : 0.757304E-01 0.136524E+00 -0.142872E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.192744E-02 -0.477272E-02 -0.739735E-01 + atom # 297 + Hellmann-Feynman : -0.111055E-01 0.630735E-01 -0.134871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896748E-05 0.599723E-05 -0.631498E-04 + Hartree pot. SCF incomplete : -0.185651E-04 0.105740E-04 -0.159149E-04 + Pulay + GGA : 0.111046E-01 -0.630027E-01 0.134943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.284974E-04 0.873953E-04 -0.693573E-05 + atom # 298 + Hellmann-Feynman : 0.312664E-01 -0.180372E-01 -0.193520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307303E-06 -0.286569E-07 -0.150420E-02 + Hartree pot. SCF incomplete : -0.121144E-05 -0.340607E-06 -0.543875E-05 + Pulay + GGA : -0.289966E-01 0.166817E-01 0.165845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.226889E-02 -0.135590E-02 -0.291847E-01 + atom # 299 + Hellmann-Feynman : -0.276998E-01 0.159072E-01 -0.641064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108854E-05 -0.387578E-06 -0.354747E-04 + Hartree pot. SCF incomplete : 0.180584E-05 -0.347495E-07 0.606094E-05 + Pulay + GGA : 0.266574E-01 -0.152582E-01 0.605062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.104169E-02 0.648635E-03 -0.360311E-01 + atom # 300 + Hellmann-Feynman : -0.313190E-01 0.180920E-01 0.536842E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140288E-04 -0.129485E-04 0.868959E-04 + Hartree pot. SCF incomplete : 0.587858E-05 -0.390180E-05 -0.121570E-04 + Pulay + GGA : 0.314115E-01 -0.183149E-01 -0.535901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.843469E-04 -0.239758E-03 0.101496E-02 + atom # 301 + Hellmann-Feynman : 0.241629E-01 -0.139071E-01 0.457130E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832174E-05 -0.433167E-05 0.201714E-03 + Hartree pot. SCF incomplete : 0.175127E-04 -0.476658E-06 -0.688976E-06 + Pulay + GGA : -0.242140E-01 0.139332E-01 -0.456735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : -0.252973E-04 0.213250E-04 0.595510E-03 + atom # 302 + Hellmann-Feynman : 0.207201E-02 0.662891E-01 -0.414931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765503E-06 0.259625E-05 -0.119520E-03 + Hartree pot. SCF incomplete : 0.969280E-05 -0.422197E-05 -0.632541E-05 + Pulay + GGA : -0.204859E-02 -0.663018E-01 0.414992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.323482E-04 -0.143509E-04 -0.648409E-04 + atom # 303 + Hellmann-Feynman : 0.557823E-01 0.111253E+00 0.601193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122739E-05 0.617990E-05 0.266676E-03 + Hartree pot. SCF incomplete : -0.211281E-06 -0.749581E-05 0.743438E-05 + Pulay + GGA : -0.557257E-01 -0.111666E+00 -0.601310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.551455E-04 -0.413836E-03 0.157264E-03 + atom # 304 + Hellmann-Feynman : -0.434230E-01 0.252099E-01 -0.460460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164127E-04 0.859053E-05 -0.285920E-03 + Hartree pot. SCF incomplete : -0.148871E-05 0.211570E-06 0.337707E-05 + Pulay + GGA : 0.437124E-01 -0.253546E-01 0.461485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.271540E-03 -0.135922E-03 0.742522E-03 + atom # 305 + Hellmann-Feynman : -0.675166E-03 0.318273E-01 0.215875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201677E-04 0.573265E-05 -0.156498E-03 + Hartree pot. SCF incomplete : -0.168689E-05 0.255825E-06 0.178070E-05 + Pulay + GGA : 0.922094E-03 -0.319903E-01 -0.214814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.225073E-03 -0.156979E-03 0.905966E-03 + atom # 306 + Hellmann-Feynman : 0.829290E-01 0.764507E-01 -0.141805E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751841E-04 0.110046E-04 0.642442E-02 + Hartree pot. SCF incomplete : 0.476824E-06 -0.289840E-06 0.113359E-05 + Pulay + GGA : -0.827829E-01 -0.758897E-01 0.142623E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.221743E-03 0.571685E-03 0.882040E-01 + atom # 307 + Hellmann-Feynman : -0.262519E-01 0.150480E-01 0.195939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.377997E-04 -0.219093E-04 0.200718E-02 + Hartree pot. SCF incomplete : -0.273930E-07 0.219544E-06 -0.584313E-05 + Pulay + GGA : 0.269192E-01 -0.154098E-01 -0.199759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.705063E-03 -0.383524E-03 -0.181934E-02 + atom # 308 + Hellmann-Feynman : -0.206343E-01 -0.127911E-01 -0.189606E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.723618E-03 0.575235E-03 -0.661885E-02 + Hartree pot. SCF incomplete : -0.699501E-05 -0.292763E-05 -0.135917E-05 + Pulay + GGA : 0.220904E-01 0.124774E-01 0.196220E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.725448E-03 0.258655E-03 0.595115E-01 + atom # 309 + Hellmann-Feynman : -0.161526E+00 -0.930619E-01 0.187316E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245110E-03 0.122506E-03 0.538592E-02 + Hartree pot. SCF incomplete : 0.162614E-05 0.150351E-07 0.102291E-05 + Pulay + GGA : 0.155998E+00 0.898717E-01 -0.188312E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.528154E-02 -0.306759E-02 -0.457751E-02 + atom # 310 + Hellmann-Feynman : -0.104777E+00 -0.891199E-01 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597487E-03 0.354026E-03 -0.197256E-02 + Hartree pot. SCF incomplete : -0.230083E-08 -0.127325E-06 -0.347729E-05 + Pulay + GGA : 0.101168E+00 0.849421E-01 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.301128E-02 -0.382383E-02 -0.676026E-01 + atom # 311 + Hellmann-Feynman : -0.176695E-01 -0.102204E-01 -0.142331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130865E-04 0.854682E-05 -0.705170E-04 + Hartree pot. SCF incomplete : 0.134156E-05 -0.102598E-05 -0.564258E-06 + Pulay + GGA : 0.176818E-01 0.102307E-01 0.142413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.267446E-04 0.177901E-04 0.112760E-04 + atom # 312 + Hellmann-Feynman : -0.702148E-01 0.150298E-01 -0.158526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176782E-05 -0.554405E-05 -0.153458E-02 + Hartree pot. SCF incomplete : 0.383028E-06 -0.190014E-06 -0.272381E-05 + Pulay + GGA : 0.679817E-01 -0.137521E-01 0.131659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.223448E-02 0.127196E-02 -0.284046E-01 + atom # 313 + Hellmann-Feynman : -0.563219E-01 -0.381861E-01 -0.673549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257948E-05 0.238002E-05 -0.257927E-04 + Hartree pot. SCF incomplete : 0.188801E-06 -0.541697E-06 0.548981E-05 + Pulay + GGA : 0.543948E-01 0.384528E-01 0.633849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.192433E-02 0.268504E-03 -0.397208E-01 + atom # 314 + Hellmann-Feynman : -0.658285E-01 -0.379139E-01 0.567365E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823579E-05 0.473257E-05 0.941191E-04 + Hartree pot. SCF incomplete : -0.264363E-05 0.208853E-05 0.137607E-05 + Pulay + GGA : 0.657799E-01 0.378891E-01 -0.566391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.429975E-04 -0.180450E-04 0.106986E-02 + atom # 315 + Hellmann-Feynman : -0.663504E-02 0.445801E-02 0.460054E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.633572E-05 0.894392E-06 0.204589E-03 + Hartree pot. SCF incomplete : 0.135505E-06 -0.752041E-06 -0.880731E-06 + Pulay + GGA : 0.670051E-02 -0.440856E-02 -0.459352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.592779E-04 0.495864E-04 0.905640E-03 + atom # 316 + Hellmann-Feynman : -0.471952E-02 -0.613668E-01 -0.453029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.480097E-05 -0.211421E-05 -0.120740E-03 + Hartree pot. SCF incomplete : -0.498488E-06 -0.653551E-06 0.857192E-06 + Pulay + GGA : 0.480444E-02 0.613813E-01 0.453560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.892222E-04 0.117293E-04 0.411400E-03 + atom # 317 + Hellmann-Feynman : 0.939280E-01 0.542499E-01 0.703318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408172E-04 0.231684E-04 0.314896E-03 + Hartree pot. SCF incomplete : 0.519222E-06 -0.751658E-06 -0.438582E-06 + Pulay + GGA : -0.951082E-01 -0.549009E-01 -0.705473E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.113888E-02 -0.628600E-03 -0.184062E-02 + atom # 318 + Hellmann-Feynman : -0.140991E-01 -0.944463E-01 -0.535350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113291E-04 -0.608446E-05 -0.266486E-03 + Hartree pot. SCF incomplete : -0.990741E-06 0.159991E-05 -0.194361E-05 + Pulay + GGA : 0.139901E-01 0.939837E-01 0.535418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.121361E-03 -0.467078E-03 -0.200596E-03 + atom # 319 + Hellmann-Feynman : 0.928582E-02 -0.114512E+00 0.145025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608940E-05 -0.228455E-04 -0.136318E-03 + Hartree pot. SCF incomplete : -0.268596E-06 -0.886488E-05 0.130792E-04 + Pulay + GGA : -0.998737E-02 0.113742E+00 -0.145785E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.695728E-03 -0.801701E-03 -0.883759E-03 + atom # 320 + Hellmann-Feynman : 0.297142E-01 0.171039E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265004E-04 0.542197E-04 0.667240E-02 + Hartree pot. SCF incomplete : 0.262052E-05 -0.172534E-05 -0.136960E-05 + Pulay + GGA : -0.295979E-01 -0.170372E-01 0.142138E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.145497E-03 0.119248E-03 0.876968E-01 + atom # 321 + Hellmann-Feynman : 0.591933E-01 0.795398E-01 0.243451E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394283E-04 0.796546E-04 0.206423E-02 + Hartree pot. SCF incomplete : 0.843188E-05 -0.887430E-05 -0.528264E-05 + Pulay + GGA : -0.596082E-01 -0.800812E-01 -0.248956E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.366989E-03 -0.470612E-03 -0.344654E-02 + atom # 322 + Hellmann-Feynman : 0.660831E-01 0.686881E-01 -0.211153E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125322E-02 0.436030E-03 -0.697767E-02 + Hartree pot. SCF incomplete : -0.220086E-06 0.200767E-04 0.222800E-04 + Pulay + GGA : -0.652897E-01 -0.691126E-01 0.217573E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.460066E-03 0.316285E-04 0.572472E-01 + atom # 323 + Hellmann-Feynman : -0.149850E-01 -0.102137E-01 0.191803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133297E-03 -0.195925E-03 0.532553E-02 + Hartree pot. SCF incomplete : 0.252865E-06 0.113453E-05 0.493491E-06 + Pulay + GGA : 0.146933E-01 0.104905E-01 -0.192661E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.158195E-03 0.820101E-04 -0.325434E-02 + atom # 324 + Hellmann-Feynman : -0.129762E+00 -0.459766E-01 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640990E-03 0.278717E-03 -0.197347E-02 + Hartree pot. SCF incomplete : -0.485843E-06 0.537878E-07 -0.487310E-05 + Pulay + GGA : 0.124345E+00 0.449323E-01 -0.144359E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477658E-02 -0.765529E-03 -0.676017E-01 + atom # 325 + Hellmann-Feynman : 0.490864E-01 -0.412796E-01 -0.134995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137915E-06 -0.941188E-05 -0.634408E-04 + Hartree pot. SCF incomplete : 0.259570E-06 -0.151841E-05 -0.216763E-05 + Pulay + GGA : -0.490279E-01 0.412197E-01 0.135049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.588893E-04 -0.708563E-04 -0.121496E-04 + atom # 326 + Hellmann-Feynman : -0.220335E-01 -0.682845E-01 -0.158381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.586275E-05 0.155654E-05 -0.153460E-02 + Hartree pot. SCF incomplete : 0.674783E-07 0.574446E-06 -0.820069E-06 + Pulay + GGA : 0.220641E-01 0.656535E-01 0.131517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.247930E-04 -0.262884E-02 -0.283991E-01 + atom # 327 + Hellmann-Feynman : -0.613829E-01 -0.296797E-01 -0.673426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217721E-05 0.294172E-05 -0.258107E-04 + Hartree pot. SCF incomplete : -0.721320E-06 0.140386E-05 0.405883E-05 + Pulay + GGA : 0.606649E-01 0.278494E-01 0.633737E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.716557E-03 -0.182600E-02 -0.397106E-01 + atom # 328 + Hellmann-Feynman : 0.314672E-04 -0.361827E-01 0.536845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182625E-04 -0.647264E-05 0.861036E-04 + Hartree pot. SCF incomplete : 0.506713E-06 -0.118045E-05 0.223156E-06 + Pulay + GGA : -0.190854E-03 0.363991E-01 -0.535918E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.177142E-03 0.208670E-03 0.101327E-02 + atom # 329 + Hellmann-Feynman : 0.563878E-03 -0.783922E-02 0.460061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285894E-05 -0.512249E-05 0.204560E-03 + Hartree pot. SCF incomplete : -0.226562E-05 0.270272E-05 0.474133E-06 + Pulay + GGA : -0.491311E-03 0.787775E-02 -0.459364E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.674420E-04 0.361016E-04 0.902226E-03 + atom # 330 + Hellmann-Feynman : -0.556104E-01 0.266826E-01 -0.453058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.732930E-06 0.535395E-05 -0.120659E-03 + Hartree pot. SCF incomplete : -0.275008E-05 0.246208E-05 0.234990E-05 + Pulay + GGA : 0.556619E-01 -0.266091E-01 0.453587E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.494267E-04 0.813496E-04 0.410306E-03 + atom # 331 + Hellmann-Feynman : 0.124352E+00 -0.741638E-02 0.601258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530303E-05 -0.207675E-05 0.267423E-03 + Hartree pot. SCF incomplete : -0.268668E-05 0.234293E-05 -0.179614E-05 + Pulay + GGA : -0.124701E+00 0.768397E-02 -0.601378E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.347017E-03 0.267860E-03 0.145054E-03 + atom # 332 + Hellmann-Feynman : -0.888711E-01 0.351497E-01 -0.535346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106567E-04 -0.767938E-05 -0.266644E-03 + Hartree pot. SCF incomplete : 0.199706E-06 0.848534E-06 -0.815293E-06 + Pulay + GGA : 0.884025E-01 -0.350005E-01 0.535416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.479044E-03 0.142376E-03 -0.197510E-03 + atom # 333 + Hellmann-Feynman : -0.947166E-01 0.653812E-01 0.144993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162767E-04 0.155639E-04 -0.137103E-03 + Hartree pot. SCF incomplete : -0.872045E-06 0.212229E-05 -0.127921E-05 + Pulay + GGA : 0.936781E-01 -0.655850E-01 -0.145725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.105570E-02 -0.186144E-03 -0.870029E-03 + atom # 334 + Hellmann-Feynman : 0.107631E+00 0.335207E-01 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195982E-04 0.119831E-03 0.643792E-02 + Hartree pot. SCF incomplete : -0.503877E-06 0.208325E-05 0.177029E-05 + Pulay + GGA : -0.107081E+00 -0.336656E-01 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.569818E-03 -0.229708E-04 0.882365E-01 + atom # 335 + Hellmann-Feynman : 0.985733E-01 0.115746E-01 0.243446E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887460E-04 -0.362999E-05 0.206439E-02 + Hartree pot. SCF incomplete : 0.962183E-05 -0.105470E-04 -0.621791E-05 + Pulay + GGA : -0.992881E-01 -0.116249E-01 -0.248969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.616427E-03 -0.644310E-04 -0.346445E-02 + atom # 336 + Hellmann-Feynman : 0.927558E-01 0.226060E-01 -0.211138E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270330E-03 -0.127450E-02 -0.696135E-02 + Hartree pot. SCF incomplete : 0.994544E-06 -0.344443E-05 0.673684E-05 + Pulay + GGA : -0.926685E-01 -0.217832E-01 0.217556E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.182042E-03 -0.455133E-03 0.572263E-01 + atom # 337 + Hellmann-Feynman : -0.816197E-01 -0.207905E-01 0.190774E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287769E-03 -0.259496E-03 0.523153E-02 + Hartree pot. SCF incomplete : 0.161962E-06 0.610684E-06 -0.570722E-07 + Pulay + GGA : 0.778201E-01 0.209175E-01 -0.191793E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.351170E-02 -0.131915E-03 -0.495448E-02 + atom # 338 + Hellmann-Feynman : -0.149770E+00 -0.218929E-01 0.144464E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702577E-03 -0.200551E-03 -0.120871E-02 + Hartree pot. SCF incomplete : -0.847303E-06 0.325551E-06 -0.495344E-05 + Pulay + GGA : 0.142892E+00 0.214227E-01 -0.145082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.617685E-02 -0.670424E-03 -0.629652E-01 + atom # 339 + Hellmann-Feynman : -0.231824E-02 -0.644601E-01 -0.188519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130687E-05 0.136047E-04 -0.831275E-04 + Hartree pot. SCF incomplete : 0.110443E-05 0.724362E-06 -0.349435E-06 + Pulay + GGA : 0.239172E-02 0.644247E-01 0.188479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.758923E-04 -0.210336E-04 -0.123608E-03 + atom # 340 + Hellmann-Feynman : -0.560892E-01 -0.188216E-02 -0.209083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251677E-04 0.169093E-04 -0.152213E-02 + Hartree pot. SCF incomplete : 0.584195E-06 0.713048E-06 -0.117326E-05 + Pulay + GGA : 0.543555E-01 0.242071E-02 0.178777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.175822E-02 0.556174E-03 -0.318294E-01 + atom # 341 + Hellmann-Feynman : -0.536103E-01 -0.139355E-01 -0.650531E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257090E-04 0.131143E-04 -0.356898E-04 + Hartree pot. SCF incomplete : 0.460660E-06 -0.127451E-05 0.358661E-05 + Pulay + GGA : 0.518696E-01 0.131773E-01 0.611837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.176596E-02 -0.746283E-03 -0.387261E-01 + atom # 342 + Hellmann-Feynman : -0.539569E-02 -0.508723E-01 0.433868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.575858E-05 0.578067E-05 0.116644E-03 + Hartree pot. SCF incomplete : 0.106704E-05 -0.345873E-05 0.289504E-05 + Pulay + GGA : 0.518540E-02 0.510030E-01 -0.433050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.203456E-03 0.132932E-03 0.937449E-03 + atom # 343 + Hellmann-Feynman : 0.125918E-01 -0.854980E-02 0.448725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115926E-04 0.119693E-04 0.171382E-03 + Hartree pot. SCF incomplete : 0.146757E-05 -0.278959E-05 0.177983E-06 + Pulay + GGA : -0.124737E-01 0.850878E-02 -0.448264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.131232E-03 -0.318365E-04 0.632767E-03 + atom # 344 + Hellmann-Feynman : 0.175489E-01 -0.672769E-01 -0.485408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.709621E-05 0.116018E-04 -0.122089E-03 + Hartree pot. SCF incomplete : 0.117233E-05 -0.291361E-05 0.162695E-05 + Pulay + GGA : -0.175671E-01 0.673061E-01 0.485777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.990992E-05 0.378765E-04 0.248094E-03 + atom # 345 + Hellmann-Feynman : 0.739946E-01 -0.114242E-01 0.765643E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179518E-04 -0.157538E-04 0.248045E-03 + Hartree pot. SCF incomplete : 0.296833E-06 0.386441E-05 0.893141E-06 + Pulay + GGA : -0.738539E-01 0.114833E-01 -0.765319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.123108E-03 0.472599E-04 0.573096E-03 + atom # 346 + Hellmann-Feynman : -0.542416E-01 -0.209749E-01 -0.487781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753707E-05 0.584485E-06 -0.228924E-03 + Hartree pot. SCF incomplete : -0.200847E-06 0.134618E-06 -0.217107E-06 + Pulay + GGA : 0.538576E-01 0.211132E-01 0.488056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.376690E-03 0.139039E-03 0.463466E-04 + atom # 347 + Hellmann-Feynman : 0.768800E-02 -0.323537E-01 0.175011E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137618E-04 -0.249733E-06 -0.177034E-03 + Hartree pot. SCF incomplete : -0.428643E-06 -0.210035E-05 -0.119664E-05 + Pulay + GGA : -0.842716E-02 0.324802E-01 -0.175425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.753356E-03 0.124153E-03 -0.592894E-03 + atom # 348 + Hellmann-Feynman : 0.122460E+00 -0.626856E-01 -0.142055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115114E-03 -0.158733E-02 0.912840E-02 + Hartree pot. SCF incomplete : 0.777358E-06 -0.199001E-05 0.368116E-05 + Pulay + GGA : -0.121939E+00 0.637624E-01 0.142842E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.637825E-03 -0.512479E-03 0.878757E-01 + atom # 349 + Hellmann-Feynman : 0.203250E+00 0.555525E-02 0.271225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180907E-04 0.157308E-04 0.185340E-02 + Hartree pot. SCF incomplete : -0.324352E-05 0.172340E-06 -0.691175E-05 + Pulay + GGA : -0.203255E+00 -0.563731E-02 -0.275264E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : -0.261454E-04 -0.661572E-04 -0.219202E-02 + atom # 350 + Hellmann-Feynman : 0.246025E+00 -0.327413E-01 -0.198371E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.663826E-03 -0.191752E-02 -0.841866E-02 + Hartree pot. SCF incomplete : -0.165471E-05 0.101479E-05 0.854862E-05 + Pulay + GGA : -0.246211E+00 0.343301E-01 0.204837E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.475582E-03 -0.327681E-03 0.562527E-01 + atom # 351 + Hellmann-Feynman : 0.730487E-02 -0.410986E-02 0.181874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138629E-03 -0.987967E-04 0.544766E-02 + Hartree pot. SCF incomplete : 0.635800E-06 -0.227295E-06 0.610368E-06 + Pulay + GGA : -0.834060E-02 0.470742E-02 -0.182845E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.896465E-03 0.498537E-03 -0.426607E-02 + atom # 352 + Hellmann-Feynman : -0.804046E-01 0.464684E-01 0.144443E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427219E-03 -0.287047E-03 -0.226937E-02 + Hartree pot. SCF incomplete : -0.751227E-06 0.110286E-06 -0.243693E-05 + Pulay + GGA : 0.764363E-01 -0.441757E-01 -0.145056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.354184E-02 0.200580E-02 -0.635236E-01 + atom # 353 + Hellmann-Feynman : -0.165925E-02 0.100416E-02 -0.147410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301127E-05 0.230443E-05 -0.583764E-04 + Hartree pot. SCF incomplete : 0.521709E-06 -0.218424E-04 -0.164127E-04 + Pulay + GGA : 0.172106E-02 -0.101329E-02 0.147191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.593202E-04 -0.286759E-04 -0.293441E-03 + atom # 354 + Hellmann-Feynman : -0.442972E-01 -0.346639E-01 -0.240165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114256E-04 -0.159290E-04 -0.151056E-02 + Hartree pot. SCF incomplete : 0.613967E-06 -0.782788E-06 -0.337445E-05 + Pulay + GGA : 0.419216E-01 0.335072E-01 0.209974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.236358E-02 -0.117334E-02 -0.317052E-01 + atom # 355 + Hellmann-Feynman : 0.310578E-01 -0.180156E-01 -0.649138E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.931689E-05 -0.427909E-05 -0.369763E-04 + Hartree pot. SCF incomplete : 0.642426E-06 0.380979E-06 0.482497E-05 + Pulay + GGA : -0.304175E-01 0.176193E-01 0.609446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.650324E-03 -0.400145E-03 -0.397242E-01 + atom # 356 + Hellmann-Feynman : 0.811253E-01 -0.467807E-01 0.433104E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.876036E-05 -0.538138E-05 0.724983E-04 + Hartree pot. SCF incomplete : -0.103533E-05 0.104292E-04 -0.138516E-04 + Pulay + GGA : -0.811512E-01 0.467916E-01 -0.432399E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.182160E-04 0.159444E-04 0.763832E-03 + atom # 357 + Hellmann-Feynman : -0.297546E-03 -0.426935E-01 0.466504E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.903642E-05 -0.133536E-04 0.186183E-03 + Hartree pot. SCF incomplete : -0.588901E-05 0.934391E-05 -0.320648E-06 + Pulay + GGA : 0.312777E-03 0.426846E-01 -0.466323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.183791E-04 -0.129191E-04 0.367533E-03 + atom # 358 + Hellmann-Feynman : -0.874922E-02 0.489197E-02 -0.391107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159187E-04 -0.959088E-05 -0.109985E-03 + Hartree pot. SCF incomplete : -0.135940E-05 0.241130E-05 0.668227E-07 + Pulay + GGA : 0.862728E-02 -0.481654E-02 0.391181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.107388E-03 0.682506E-04 -0.360241E-04 + atom # 359 + Hellmann-Feynman : -0.831118E-02 0.468869E-02 0.620289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251501E-05 0.101735E-05 0.372865E-03 + Hartree pot. SCF incomplete : 0.259074E-05 0.136865E-05 0.522266E-06 + Pulay + GGA : 0.835111E-02 -0.472455E-02 -0.620839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.450319E-04 -0.334809E-04 -0.176094E-03 + atom # 360 + Hellmann-Feynman : -0.385361E-02 -0.268313E-01 -0.418948E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110852E-04 0.788811E-05 -0.231604E-03 + Hartree pot. SCF incomplete : -0.121831E-06 -0.155896E-05 0.130460E-05 + Pulay + GGA : 0.372886E-02 0.269604E-01 0.419638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.113781E-03 0.135421E-03 0.459763E-03 + atom # 361 + Hellmann-Feynman : 0.369229E-01 -0.213730E-01 0.132258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107796E-04 -0.663006E-05 -0.193907E-03 + Hartree pot. SCF incomplete : 0.119057E-05 0.303243E-05 0.331478E-05 + Pulay + GGA : -0.369513E-01 0.213963E-01 -0.131280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.164325E-04 0.196427E-04 0.787281E-03 + atom # 362 + Hellmann-Feynman : 0.805353E-01 -0.467402E-01 -0.144109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426525E-03 -0.207734E-03 0.587954E-02 + Hartree pot. SCF incomplete : 0.412966E-05 0.102083E-05 -0.135430E-05 + Pulay + GGA : -0.803248E-01 0.465963E-01 0.144938E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.641234E-03 -0.350532E-03 0.888031E-01 + atom # 363 + Hellmann-Feynman : 0.601102E-01 -0.374356E-01 0.247956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.440898E-04 0.255678E-04 0.204436E-02 + Hartree pot. SCF incomplete : 0.998801E-05 0.106572E-04 -0.497194E-05 + Pulay + GGA : -0.597710E-01 0.375475E-01 -0.252044E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.393233E-03 0.148140E-03 -0.204957E-02 + atom # 364 + Hellmann-Feynman : 0.398585E-01 -0.233394E-01 -0.184065E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117192E-02 -0.653411E-03 -0.746774E-02 + Hartree pot. SCF incomplete : 0.100091E-05 0.996998E-06 0.910444E-05 + Pulay + GGA : -0.401889E-01 0.235087E-01 0.190752E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.842525E-03 -0.483129E-03 0.594062E-01 + atom # 365 + Hellmann-Feynman : 0.828628E-05 0.862604E-02 0.181867E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133224E-07 0.141394E-03 0.544788E-02 + Hartree pot. SCF incomplete : 0.242772E-07 -0.121439E-07 -0.921322E-06 + Pulay + GGA : -0.848596E-05 -0.982526E-02 -0.182839E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.188722E-06 -0.105784E-02 -0.427019E-02 + atom # 366 + Hellmann-Feynman : 0.272640E-01 0.157767E-01 0.144240E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201470E-03 0.751375E-04 -0.297761E-02 + Hartree pot. SCF incomplete : -0.100494E-05 0.204741E-06 -0.180588E-05 + Pulay + GGA : -0.269743E-01 -0.156140E-01 -0.144859E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.490120E-03 0.238032E-03 -0.648650E-01 + atom # 367 + Hellmann-Feynman : -0.108861E-04 -0.197243E-02 -0.147345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.631402E-08 -0.270726E-05 -0.582907E-04 + Hartree pot. SCF incomplete : 0.116945E-06 0.500604E-05 0.206509E-04 + Pulay + GGA : 0.104191E-04 0.204050E-02 0.147086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.343768E-06 0.703734E-04 -0.296117E-03 + atom # 368 + Hellmann-Feynman : 0.784655E-05 0.722249E-04 -0.230409E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431214E-08 0.221583E-06 -0.149645E-02 + Hartree pot. SCF incomplete : -0.829136E-07 -0.189174E-05 -0.646734E-05 + Pulay + GGA : -0.839523E-05 -0.111427E-03 0.203363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.635905E-06 -0.408724E-04 -0.285486E-01 + atom # 369 + Hellmann-Feynman : 0.533423E-01 0.307802E-01 -0.619462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215707E-05 -0.638577E-07 -0.449201E-04 + Hartree pot. SCF incomplete : -0.648473E-05 0.310190E-05 0.113835E-04 + Pulay + GGA : -0.523305E-01 -0.302229E-01 0.584062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.100317E-02 0.560367E-03 -0.354335E-01 + atom # 370 + Hellmann-Feynman : 0.145246E-05 0.936637E-01 0.433105E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137789E-07 0.101153E-04 0.731135E-04 + Hartree pot. SCF incomplete : 0.687838E-07 -0.335557E-06 0.119669E-05 + Pulay + GGA : -0.124251E-05 -0.936787E-01 -0.432424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.264948E-06 -0.520396E-05 0.755449E-03 + atom # 371 + Hellmann-Feynman : 0.889407E-05 0.439346E-04 0.362478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.690120E-08 0.275394E-06 0.179224E-03 + Hartree pot. SCF incomplete : -0.544214E-07 0.218954E-04 -0.438783E-05 + Pulay + GGA : -0.925898E-05 -0.603816E-04 -0.362581E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.412429E-06 0.572386E-05 0.711791E-04 + atom # 372 + Hellmann-Feynman : 0.144258E-01 0.836651E-02 -0.384258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927707E-05 -0.550532E-05 -0.122819E-03 + Hartree pot. SCF incomplete : 0.141220E-04 0.517817E-06 0.332339E-05 + Pulay + GGA : -0.145050E-01 -0.839209E-02 0.384125E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.744309E-04 -0.305753E-04 -0.252488E-03 + atom # 373 + Hellmann-Feynman : 0.282507E-05 -0.961494E-02 0.620221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126310E-09 0.283782E-05 0.371785E-03 + Hartree pot. SCF incomplete : -0.608176E-07 0.167384E-05 0.661847E-06 + Pulay + GGA : -0.197730E-05 0.967909E-02 -0.620783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.787082E-06 0.686562E-04 -0.189169E-03 + atom # 374 + Hellmann-Feynman : -0.149139E-04 -0.480811E-04 -0.381741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127226E-07 -0.421891E-06 -0.213666E-03 + Hartree pot. SCF incomplete : 0.656773E-08 -0.337175E-05 0.386890E-05 + Pulay + GGA : 0.142806E-04 0.577393E-04 0.382037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.614014E-06 0.586454E-05 0.863140E-04 + atom # 375 + Hellmann-Feynman : 0.198109E-01 0.113076E-01 0.137447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113152E-04 -0.726289E-05 -0.129003E-03 + Hartree pot. SCF incomplete : 0.101662E-04 0.352758E-05 0.119741E-04 + Pulay + GGA : -0.199006E-01 -0.113448E-01 -0.137076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.908170E-04 -0.409341E-04 0.254237E-03 + atom # 376 + Hellmann-Feynman : -0.115361E-03 0.930313E-01 -0.144111E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450497E-07 0.535108E-03 0.588309E-02 + Hartree pot. SCF incomplete : 0.395753E-07 0.105124E-05 -0.612786E-05 + Pulay + GGA : 0.526331E-04 -0.927158E-01 0.144940E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.626434E-04 0.851705E-03 0.887767E-01 + atom # 377 + Hellmann-Feynman : -0.793683E-05 -0.198982E-03 0.334631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151257E-06 0.307861E-05 0.208381E-02 + Hartree pot. SCF incomplete : 0.170183E-07 0.196971E-05 -0.448681E-05 + Pulay + GGA : 0.552011E-05 0.186651E-03 -0.339646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.255096E-05 -0.728356E-05 -0.293551E-02 + atom # 378 + Hellmann-Feynman : 0.104219E-01 0.567648E-02 -0.179677E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205608E-03 0.135239E-03 -0.654372E-02 + Hartree pot. SCF incomplete : -0.204223E-04 -0.910613E-05 0.201527E-04 + Pulay + GGA : -0.106055E-01 -0.584589E-02 0.186192E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.158683E-05 -0.432825E-04 0.586277E-01 + atom # 379 + Hellmann-Feynman : -0.589813E-01 -0.600124E-01 0.190786E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646683E-04 0.350584E-03 0.523105E-02 + Hartree pot. SCF incomplete : -0.174456E-07 0.846949E-06 -0.139382E-05 + Pulay + GGA : 0.571900E-01 0.566554E-01 -0.191805E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.185600E-02 -0.300565E-02 -0.495515E-02 + atom # 380 + Hellmann-Feynman : -0.228489E-04 -0.925720E-01 0.144445E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214166E-07 0.452168E-03 -0.226896E-02 + Hartree pot. SCF incomplete : 0.513047E-08 -0.562552E-06 -0.883124E-06 + Pulay + GGA : 0.226548E-04 0.879860E-01 -0.145058E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : -0.167586E-06 -0.413437E-02 -0.635145E-01 + atom # 381 + Hellmann-Feynman : -0.571150E-01 0.302386E-01 -0.188482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118349E-04 -0.428473E-05 -0.831079E-04 + Hartree pot. SCF incomplete : -0.133189E-04 0.875458E-06 -0.125742E-05 + Pulay + GGA : 0.571362E-01 -0.301566E-01 0.188443E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.197100E-04 0.785556E-04 -0.123410E-03 + atom # 382 + Hellmann-Feynman : -0.521504E-01 -0.209755E-01 -0.240198E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818053E-05 0.181794E-04 -0.151038E-02 + Hartree pot. SCF incomplete : -0.109712E-05 0.501929E-06 -0.512354E-05 + Pulay + GGA : 0.499958E-01 0.194339E-01 0.210006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.216388E-02 -0.152294E-02 -0.317076E-01 + atom # 383 + Hellmann-Feynman : -0.201011E-04 0.359956E-01 -0.649204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.720541E-08 0.120278E-04 -0.368023E-04 + Hartree pot. SCF incomplete : -0.853769E-08 0.712343E-06 0.108666E-05 + Pulay + GGA : 0.186533E-04 -0.352701E-01 0.609513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.146354E-05 0.738161E-03 -0.397263E-01 + atom # 384 + Hellmann-Feynman : -0.468897E-01 0.207684E-01 0.433879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.791088E-05 0.260576E-05 0.117582E-03 + Hartree pot. SCF incomplete : 0.722052E-05 -0.295130E-05 -0.859263E-05 + Pulay + GGA : 0.468822E-01 -0.209906E-01 -0.433054E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.762970E-05 -0.222538E-03 0.934728E-03 + atom # 385 + Hellmann-Feynman : -0.370777E-01 0.211083E-01 0.466447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.723670E-05 0.149647E-04 0.186271E-03 + Hartree pot. SCF incomplete : -0.697587E-04 -0.737502E-07 0.128612E-05 + Pulay + GGA : 0.371555E-01 -0.210940E-01 -0.466266E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.803032E-06 0.291765E-04 0.368971E-03 + atom # 386 + Hellmann-Feynman : -0.232493E-04 -0.101475E-01 -0.391107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125615E-07 0.188609E-04 -0.109670E-03 + Hartree pot. SCF incomplete : 0.738484E-08 -0.506791E-05 -0.197490E-04 + Pulay + GGA : 0.235207E-04 0.100162E-01 0.391207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.266207E-06 -0.117441E-03 -0.300141E-04 + atom # 387 + Hellmann-Feynman : 0.270891E-01 0.697352E-01 0.765675E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241855E-04 -0.673952E-05 0.246835E-03 + Hartree pot. SCF incomplete : 0.210941E-04 0.791354E-05 -0.130589E-04 + Pulay + GGA : -0.269807E-01 -0.696109E-01 -0.765336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.105324E-03 0.125411E-03 0.573420E-03 + atom # 388 + Hellmann-Feynman : -0.252455E-01 0.101361E-01 -0.418912E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126776E-04 0.492439E-05 -0.232160E-03 + Hartree pot. SCF incomplete : 0.110795E-06 -0.216698E-07 0.723313E-06 + Pulay + GGA : 0.252866E-01 -0.102864E-01 0.419603E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.538713E-04 -0.145407E-03 0.459416E-03 + atom # 389 + Hellmann-Feynman : -0.839834E-06 0.426544E-01 0.132254E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.478351E-09 0.119852E-04 -0.193940E-03 + Hartree pot. SCF incomplete : -0.498172E-07 -0.226766E-05 0.729822E-05 + Pulay + GGA : 0.182188E-05 -0.426653E-01 -0.131287E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.932706E-06 -0.120194E-05 0.779950E-03 + atom # 390 + Hellmann-Feynman : 0.716133E-02 0.137598E+00 -0.142056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136660E-02 0.977038E-03 0.915666E-02 + Hartree pot. SCF incomplete : -0.855253E-05 -0.192063E-05 -0.888280E-05 + Pulay + GGA : -0.596782E-02 -0.137710E+00 0.142842E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.181647E-03 0.863929E-03 0.878184E-01 + atom # 391 + Hellmann-Feynman : -0.207063E-02 0.704296E-01 0.248002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.402489E-04 0.262661E-04 0.204250E-02 + Hartree pot. SCF incomplete : 0.542215E-05 0.376666E-07 -0.481354E-05 + Pulay + GGA : 0.232226E-02 -0.701513E-01 -0.252094E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.297302E-03 0.304588E-03 -0.205452E-02 + atom # 392 + Hellmann-Feynman : 0.957480E-04 0.456875E-01 -0.184066E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472458E-06 0.136118E-02 -0.746606E-02 + Hartree pot. SCF incomplete : 0.150542E-06 -0.215705E-05 0.785607E-05 + Pulay + GGA : -0.664101E-04 -0.461410E-01 0.190757E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.299609E-04 0.905551E-03 0.594525E-01 + atom # 393 + Hellmann-Feynman : -0.453222E-01 -0.144033E+00 0.197847E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.905713E-04 0.252103E-03 0.488726E-02 + Hartree pot. SCF incomplete : 0.111249E-05 0.451011E-06 -0.115594E-05 + Pulay + GGA : 0.430926E-01 0.137932E+00 -0.198768E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.213795E-02 -0.584928E-02 -0.432975E-02 + atom # 394 + Hellmann-Feynman : -0.938183E-01 -0.118620E+00 0.144462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213173E-03 0.646928E-03 -0.120861E-02 + Hartree pot. SCF incomplete : 0.336134E-06 -0.114234E-05 -0.330454E-05 + Pulay + GGA : 0.899754E-01 0.112889E+00 -0.145080E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.362942E-02 -0.508550E-02 -0.629772E-01 + atom # 395 + Hellmann-Feynman : 0.567558E-01 -0.512211E-01 -0.939620E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238069E-04 0.201754E-05 -0.824098E-04 + Hartree pot. SCF incomplete : 0.186400E-05 -0.203601E-05 0.132660E-06 + Pulay + GGA : -0.567091E-01 0.512564E-01 0.940654E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.247158E-04 0.352708E-04 0.211321E-04 + atom # 396 + Hellmann-Feynman : -0.295365E-01 -0.475690E-01 -0.209063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186428E-05 -0.299696E-04 -0.152215E-02 + Hartree pot. SCF incomplete : 0.121162E-06 0.142352E-05 -0.550880E-05 + Pulay + GGA : 0.291809E-01 0.457382E-01 0.178761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.353647E-03 -0.185938E-02 -0.318298E-01 + atom # 397 + Hellmann-Feynman : -0.388795E-01 -0.393870E-01 -0.650645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246972E-05 -0.267528E-04 -0.352590E-04 + Hartree pot. SCF incomplete : 0.131123E-05 -0.969102E-05 0.175513E-04 + Pulay + GGA : 0.373684E-01 0.382404E-01 0.611929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.151219E-02 -0.118306E-02 -0.387337E-01 + atom # 398 + Hellmann-Feynman : 0.885202E-01 -0.194342E-01 0.497310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466052E-05 0.309141E-05 0.109270E-03 + Hartree pot. SCF incomplete : -0.244767E-06 -0.113726E-05 -0.110756E-05 + Pulay + GGA : -0.884494E-01 0.193249E-01 -0.496451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.658594E-04 -0.107432E-03 0.966976E-03 + atom # 399 + Hellmann-Feynman : -0.107426E-02 0.153403E-01 0.448696E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156990E-04 0.499997E-05 0.171072E-03 + Hartree pot. SCF incomplete : 0.102849E-04 -0.909620E-05 -0.193731E-05 + Pulay + GGA : 0.107936E-02 -0.151964E-01 -0.448230E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.310871E-04 0.139811E-03 0.635269E-03 + atom # 400 + Hellmann-Feynman : -0.496757E-01 0.489063E-01 -0.485310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133737E-04 0.796094E-06 -0.121372E-03 + Hartree pot. SCF incomplete : 0.336043E-06 0.218688E-04 0.163687E-04 + Pulay + GGA : 0.496854E-01 -0.489431E-01 0.485667E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : 0.233643E-04 -0.141757E-04 0.252020E-03 + atom # 401 + Hellmann-Feynman : -0.715190E-01 0.664679E-01 0.789479E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107856E-04 0.164904E-04 0.344395E-03 + Hartree pot. SCF incomplete : -0.469975E-06 -0.728031E-06 -0.440974E-06 + Pulay + GGA : 0.700730E-01 -0.675101E-01 -0.792504E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.143571E-02 -0.102643E-02 -0.268177E-02 + atom # 402 + Hellmann-Feynman : -0.451612E-01 -0.363908E-01 -0.487839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520871E-05 0.590814E-05 -0.228538E-03 + Hartree pot. SCF incomplete : -0.106551E-05 0.241342E-05 0.173645E-05 + Pulay + GGA : 0.450809E-01 0.360020E-01 0.488112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.761378E-04 -0.380514E-03 0.456567E-04 + atom # 403 + Hellmann-Feynman : -0.242612E-01 0.230297E-01 0.175037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.562703E-05 -0.112898E-04 -0.175311E-03 + Hartree pot. SCF incomplete : -0.445797E-05 -0.752353E-07 0.198707E-05 + Pulay + GGA : 0.239914E-01 -0.237199E-01 -0.175459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.279863E-03 -0.701528E-03 -0.594712E-03 + atom # 404 + Hellmann-Feynman : 0.230167E+00 0.360004E+00 -0.145755E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360538E-03 0.213311E-02 0.450416E-02 + Hartree pot. SCF incomplete : -0.876568E-06 -0.130406E-05 -0.799301E-07 + Pulay + GGA : -0.234576E+00 -0.366657E+00 0.146515E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.477050E-02 -0.452091E-02 0.805328E-01 + atom # 405 + Hellmann-Feynman : 0.106558E+00 0.173337E+00 0.271289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183918E-05 -0.241081E-04 0.185041E-02 + Hartree pot. SCF incomplete : -0.865131E-05 -0.931858E-05 -0.634447E-05 + Pulay + GGA : -0.106624E+00 -0.173254E+00 -0.275310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : -0.723567E-04 0.493433E-04 -0.217740E-02 + atom # 406 + Hellmann-Feynman : 0.948963E-01 0.229123E+00 -0.198382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136305E-02 0.156234E-02 -0.845942E-02 + Hartree pot. SCF incomplete : -0.321882E-05 -0.202883E-05 0.711899E-05 + Pulay + GGA : -0.935543E-01 -0.230095E+00 0.204859E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.243552E-04 0.588443E-03 0.563129E-01 + atom # 407 + Hellmann-Feynman : -0.147604E+00 0.329531E-01 0.197833E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280223E-03 -0.761632E-04 0.488750E-02 + Hartree pot. SCF incomplete : 0.104812E-05 0.367454E-08 -0.108305E-05 + Pulay + GGA : 0.141204E+00 -0.318365E-01 -0.198755E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.611822E-02 0.104040E-02 -0.433046E-02 + atom # 408 + Hellmann-Feynman : -0.103225E+00 -0.595330E-01 0.143999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.589365E-03 0.299264E-03 -0.972304E-03 + Hartree pot. SCF incomplete : -0.110625E-05 -0.884271E-06 -0.482467E-05 + Pulay + GGA : 0.979240E-01 0.564646E-01 -0.144606E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.471321E-02 -0.276997E-02 -0.617362E-01 + atom # 409 + Hellmann-Feynman : -0.159708E-01 0.746829E-01 -0.939015E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110038E-04 -0.203763E-04 -0.825283E-04 + Hartree pot. SCF incomplete : -0.701961E-06 0.260175E-05 -0.249710E-05 + Pulay + GGA : 0.160244E-01 -0.746602E-01 0.940070E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.418606E-04 0.496552E-05 0.204566E-04 + atom # 410 + Hellmann-Feynman : -0.122437E+00 -0.707684E-01 -0.210137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.753241E-06 -0.245457E-06 -0.153939E-02 + Hartree pot. SCF incomplete : 0.141591E-05 0.982816E-06 -0.252750E-05 + Pulay + GGA : 0.118690E+00 0.685625E-01 0.178529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.374594E-02 -0.220520E-02 -0.331496E-01 + atom # 411 + Hellmann-Feynman : -0.597183E-02 -0.351099E-02 -0.650018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163629E-04 -0.830839E-05 -0.362410E-04 + Hartree pot. SCF incomplete : -0.851507E-06 0.353589E-05 0.206898E-05 + Pulay + GGA : 0.499864E-02 0.292780E-02 0.608663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.990409E-03 -0.587963E-03 -0.413889E-01 + atom # 412 + Hellmann-Feynman : 0.274098E-01 0.864569E-01 0.497345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217954E-06 -0.537520E-05 0.108924E-03 + Hartree pot. SCF incomplete : -0.574613E-06 0.147965E-05 0.610652E-06 + Pulay + GGA : -0.274772E-01 -0.863319E-01 -0.496488E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.677653E-04 0.121175E-03 0.966304E-03 + atom # 413 + Hellmann-Feynman : 0.287221E-02 0.167620E-02 0.450739E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321837E-05 0.223060E-05 0.199787E-03 + Hartree pot. SCF incomplete : 0.637933E-05 -0.115479E-04 -0.136393E-07 + Pulay + GGA : -0.283573E-02 -0.163235E-02 -0.450004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.460791E-04 0.345300E-04 0.935118E-03 + atom # 414 + Hellmann-Feynman : 0.404228E-01 0.234070E-01 -0.504266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717222E-05 0.436338E-05 -0.138989E-03 + Hartree pot. SCF incomplete : -0.594904E-06 -0.271918E-06 0.523246E-06 + Pulay + GGA : -0.403364E-01 -0.233528E-01 0.504717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.929700E-04 0.582724E-04 0.312898E-03 + atom # 415 + Hellmann-Feynman : 0.217429E-01 -0.953493E-01 0.789583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185122E-04 0.144898E-05 0.342756E-03 + Hartree pot. SCF incomplete : -0.643523E-07 -0.204711E-06 -0.159072E-05 + Pulay + GGA : -0.233974E-01 0.946261E-01 -0.792616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.163597E-02 -0.721986E-03 -0.269261E-02 + atom # 416 + Hellmann-Feynman : -0.178152E-01 -0.102785E-01 -0.499965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842612E-05 0.445709E-05 -0.252477E-03 + Hartree pot. SCF incomplete : -0.566280E-06 0.130140E-05 0.221996E-07 + Pulay + GGA : 0.173787E-01 0.100340E-01 0.499795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.428652E-03 -0.238776E-03 -0.421734E-03 + atom # 417 + Hellmann-Feynman : 0.546482E-01 0.316156E-01 0.811155E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120751E-04 0.670912E-05 -0.173154E-03 + Hartree pot. SCF incomplete : 0.818341E-06 0.223108E-05 -0.964638E-06 + Pulay + GGA : -0.556892E-01 -0.322044E-01 -0.828308E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.102814E-02 -0.579864E-03 -0.188949E-02 + atom # 418 + Hellmann-Feynman : 0.426777E+00 0.191068E-01 -0.145752E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160407E-02 -0.130521E-02 0.451782E-02 + Hartree pot. SCF incomplete : 0.141059E-05 0.122389E-05 0.447944E-05 + Pulay + GGA : -0.434657E+00 -0.195112E-01 0.146513E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.627470E-02 -0.170844E-02 0.806109E-01 + atom # 419 + Hellmann-Feynman : 0.898046E-01 0.517740E-01 0.354892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.866679E-04 0.501835E-04 0.205949E-02 + Hartree pot. SCF incomplete : -0.552870E-06 -0.207132E-05 -0.663251E-05 + Pulay + GGA : -0.910720E-01 -0.524975E-01 -0.361481E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.118131E-02 -0.675407E-03 -0.453564E-02 + atom # 420 + Hellmann-Feynman : 0.782385E+00 0.451450E+00 -0.120799E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.793200E-04 -0.237163E-04 -0.474554E-02 + Hartree pot. SCF incomplete : -0.371784E-05 -0.493525E-05 0.479021E-05 + Pulay + GGA : -0.783741E+00 -0.452273E+00 0.126159E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.143937E-02 -0.852054E-03 0.488576E-01 + atom # 421 + Hellmann-Feynman : -0.146047E+00 0.844172E-01 0.195097E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314229E-03 -0.200142E-03 0.486212E-02 + Hartree pot. SCF incomplete : 0.513625E-06 0.696771E-08 -0.118218E-05 + Pulay + GGA : 0.139712E+00 -0.807607E-01 -0.196226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.602045E-02 0.345635E-02 -0.643194E-02 + atom # 422 + Hellmann-Feynman : -0.843625E-01 0.487121E-01 0.146167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460664E-03 -0.306876E-03 0.545232E-03 + Hartree pot. SCF incomplete : -0.199267E-06 0.264379E-07 -0.494655E-05 + Pulay + GGA : 0.806056E-01 -0.465465E-01 -0.146740E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.329641E-02 0.185874E-02 -0.567622E-01 + atom # 423 + Hellmann-Feynman : 0.447075E-02 -0.251485E-02 -0.711525E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271854E-04 0.163282E-04 -0.911794E-04 + Hartree pot. SCF incomplete : 0.264445E-05 -0.239345E-05 -0.239224E-05 + Pulay + GGA : -0.439249E-02 0.247131E-02 0.712291E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.537248E-04 -0.296120E-04 -0.169220E-04 + atom # 424 + Hellmann-Feynman : -0.754633E-01 0.283871E-01 -0.186102E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195428E-04 -0.621446E-05 -0.153860E-02 + Hartree pot. SCF incomplete : 0.479302E-06 -0.166796E-06 -0.213428E-05 + Pulay + GGA : 0.720223E-01 -0.278050E-01 0.154401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.346009E-02 0.575802E-03 -0.332421E-01 + atom # 425 + Hellmann-Feynman : -0.792325E-01 0.456120E-01 -0.705855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452190E-06 0.135972E-05 -0.454279E-04 + Hartree pot. SCF incomplete : -0.628341E-06 0.451249E-06 0.381501E-05 + Pulay + GGA : 0.763626E-01 -0.439800E-01 0.662592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.287096E-02 0.163378E-02 -0.433044E-01 + atom # 426 + Hellmann-Feynman : 0.804626E-01 -0.464818E-01 0.516374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977748E-05 0.578838E-05 0.120205E-03 + Hartree pot. SCF incomplete : 0.165847E-06 -0.717267E-06 0.100703E-05 + Pulay + GGA : -0.806554E-01 0.465977E-01 -0.515398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.202395E-03 0.120959E-03 0.109759E-02 + atom # 427 + Hellmann-Feynman : -0.292410E-01 0.191260E-01 0.494630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302304E-05 0.836281E-05 0.203157E-03 + Hartree pot. SCF incomplete : -0.724313E-06 0.369786E-05 -0.124049E-05 + Pulay + GGA : 0.292812E-01 -0.190651E-01 -0.493929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.425469E-04 0.728930E-04 0.903166E-03 + atom # 428 + Hellmann-Feynman : -0.339332E-01 0.194662E-01 -0.526058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110083E-04 0.647608E-05 -0.147267E-03 + Hartree pot. SCF incomplete : -0.129469E-06 0.142169E-05 0.170264E-05 + Pulay + GGA : 0.339612E-01 -0.194843E-01 0.526797E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.169440E-04 -0.101872E-04 0.594207E-03 + atom # 429 + Hellmann-Feynman : -0.475121E-01 0.272659E-01 0.808108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.699410E-05 -0.460696E-05 0.265421E-03 + Hartree pot. SCF incomplete : -0.422375E-06 0.312690E-05 0.579599E-06 + Pulay + GGA : 0.467701E-01 -0.268362E-01 -0.811239E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.735475E-03 0.428177E-03 -0.286481E-02 + atom # 430 + Hellmann-Feynman : 0.588380E-01 -0.133847E-01 -0.512199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123575E-04 -0.195915E-04 -0.248124E-03 + Hartree pot. SCF incomplete : -0.815819E-06 0.213332E-06 -0.107368E-05 + Pulay + GGA : -0.592428E-01 0.134528E-01 0.512195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.393285E-03 0.486613E-04 -0.252793E-03 + atom # 431 + Hellmann-Feynman : -0.381164E-01 0.220308E-01 0.133272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254603E-04 -0.154964E-04 -0.159233E-03 + Hartree pot. SCF incomplete : 0.341760E-07 -0.132554E-05 0.466469E-06 + Pulay + GGA : 0.375552E-01 -0.216909E-01 -0.135070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.535709E-03 0.323054E-03 -0.195689E-02 + atom # 432 + Hellmann-Feynman : 0.101070E+01 -0.583077E+00 -0.137164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531892E-02 -0.302971E-02 0.579994E-02 + Hartree pot. SCF incomplete : 0.941763E-06 -0.167355E-05 0.248789E-05 + Pulay + GGA : -0.102621E+01 0.592006E+00 0.137864E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.101901E-01 0.589764E-02 0.758525E-01 + atom # 433 + Hellmann-Feynman : -0.274760E+00 -0.785801E-01 0.233573E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105812E-03 -0.189394E-03 0.203456E-02 + Hartree pot. SCF incomplete : 0.227223E-05 0.474702E-06 -0.632480E-05 + Pulay + GGA : 0.273522E+00 0.781657E-01 -0.242880E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.134223E-02 -0.603308E-03 -0.727920E-02 + atom # 434 + Hellmann-Feynman : 0.707504E-01 -0.410164E-01 -0.249563E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110217E-02 -0.628031E-03 -0.130881E-01 + Hartree pot. SCF incomplete : -0.466003E-06 -0.348017E-06 0.767178E-05 + Pulay + GGA : -0.743989E-01 0.431312E-01 0.254324E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.254682E-02 0.148636E-02 0.345321E-01 + atom # 435 + Hellmann-Feynman : -0.226996E-01 0.812781E-01 0.190775E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352555E-03 -0.147790E-03 0.523110E-02 + Hartree pot. SCF incomplete : 0.349854E-06 -0.388309E-06 -0.442743E-06 + Pulay + GGA : 0.206886E-01 -0.780509E-01 -0.191794E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.165806E-02 0.307897E-02 -0.495616E-02 + atom # 436 + Hellmann-Feynman : -0.559784E-01 0.140672E+00 0.144461E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489445E-03 -0.568826E-03 -0.120863E-02 + Hartree pot. SCF incomplete : -0.680489E-06 0.328070E-06 -0.497931E-05 + Pulay + GGA : 0.529418E-01 -0.134480E+00 -0.145079E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.254779E-02 0.562323E-02 -0.629756E-01 + atom # 437 + Hellmann-Feynman : 0.546938E-01 0.342165E-01 -0.188627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104682E-04 -0.685171E-05 -0.831416E-04 + Hartree pot. SCF incomplete : 0.907165E-06 0.263842E-07 -0.203856E-06 + Pulay + GGA : -0.546253E-01 -0.342631E-01 0.188586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.589854E-04 -0.533990E-04 -0.124293E-03 + atom # 438 + Hellmann-Feynman : -0.121707E-01 0.692979E-02 -0.160222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270522E-04 0.157340E-04 -0.152645E-02 + Hartree pot. SCF incomplete : 0.371098E-06 -0.521139E-06 -0.339742E-05 + Pulay + GGA : 0.116546E-01 -0.667699E-02 0.132880E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.542725E-03 0.268009E-03 -0.288721E-01 + atom # 439 + Hellmann-Feynman : -0.147862E-01 0.533572E-01 -0.650538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232522E-04 0.173270E-04 -0.358881E-04 + Hartree pot. SCF incomplete : 0.246777E-05 -0.253652E-05 0.246958E-05 + Pulay + GGA : 0.145517E-01 -0.515005E-01 0.611842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.255301E-03 0.187157E-02 -0.387294E-01 + atom # 440 + Hellmann-Feynman : 0.413242E-01 0.301847E-01 0.433866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216586E-05 -0.820867E-05 0.117058E-03 + Hartree pot. SCF incomplete : 0.829593E-07 0.129086E-05 -0.123792E-05 + Pulay + GGA : -0.415349E-01 -0.300587E-01 -0.433053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.212740E-03 0.119049E-03 0.928910E-03 + atom # 441 + Hellmann-Feynman : 0.315521E-01 -0.183039E-01 0.510341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116187E-04 -0.675407E-05 0.193469E-03 + Hartree pot. SCF incomplete : -0.556958E-05 0.116020E-04 -0.106126E-05 + Pulay + GGA : -0.314964E-01 0.182677E-01 -0.509813E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.617395E-04 -0.314097E-04 0.720036E-03 + atom # 442 + Hellmann-Feynman : 0.671109E-01 0.183399E-01 -0.485212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627636E-05 -0.125444E-04 -0.122012E-03 + Hartree pot. SCF incomplete : -0.893352E-06 0.619615E-06 0.207325E-06 + Pulay + GGA : -0.671390E-01 -0.183265E-01 0.485580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.352745E-04 0.141146E-05 0.246351E-03 + atom # 443 + Hellmann-Feynman : 0.468799E-01 -0.583482E-01 0.765682E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586209E-05 0.248500E-04 0.248624E-03 + Hartree pot. SCF incomplete : -0.570840E-06 -0.197290E-04 -0.151754E-04 + Pulay + GGA : -0.468525E-01 0.582197E-01 -0.765352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.326267E-04 -0.123382E-03 0.563660E-03 + atom # 444 + Hellmann-Feynman : -0.100383E-01 0.570467E-02 -0.505293E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114058E-04 0.598818E-05 -0.226168E-03 + Hartree pot. SCF incomplete : -0.531381E-07 -0.130486E-05 -0.134235E-06 + Pulay + GGA : 0.964348E-02 -0.547580E-02 0.505672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.406291E-03 0.233559E-03 0.153366E-03 + atom # 445 + Hellmann-Feynman : 0.319621E-01 0.947027E-02 0.175029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.797753E-05 0.108948E-04 -0.176712E-03 + Hartree pot. SCF incomplete : -0.217181E-05 0.299105E-05 0.359411E-05 + Pulay + GGA : -0.324317E-01 -0.888076E-02 -0.175447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.479763E-03 0.603395E-03 -0.590860E-03 + atom # 446 + Hellmann-Feynman : 0.115388E+00 -0.750891E-01 -0.142052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146614E-02 0.755305E-03 0.912611E-02 + Hartree pot. SCF incomplete : 0.935258E-06 0.664012E-05 -0.107698E-04 + Pulay + GGA : -0.116080E+00 0.740586E-01 0.142840E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.775383E-03 -0.268642E-03 0.878699E-01 + atom # 447 + Hellmann-Feynman : 0.158624E+00 -0.917365E-01 0.216860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248343E-03 0.143780E-03 0.175108E-02 + Hartree pot. SCF incomplete : -0.681420E-06 0.243150E-05 -0.645235E-05 + Pulay + GGA : -0.157697E+00 0.912119E-01 -0.220644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.677788E-03 -0.378362E-03 -0.203971E-02 + atom # 448 + Hellmann-Feynman : 0.151282E+00 -0.196739E+00 -0.198403E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200444E-02 0.396168E-03 -0.842519E-02 + Hartree pot. SCF incomplete : -0.202680E-05 0.193801E-05 0.757838E-05 + Pulay + GGA : -0.152718E+00 0.196138E+00 0.204871E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.567237E-03 -0.202866E-03 0.562566E-01 + atom # 449 + Hellmann-Feynman : 0.557805E-01 0.323896E-01 0.200878E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130507E-03 0.566981E-04 0.539770E-02 + Hartree pot. SCF incomplete : 0.117547E-06 -0.411132E-06 -0.214241E-05 + Pulay + GGA : -0.537797E-01 -0.312380E-01 -0.201419E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.213141E-02 0.120785E-02 -0.119553E-04 + atom # 450 + Hellmann-Feynman : -0.838094E-01 0.138415E+00 0.142157E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204313E-03 -0.329198E-03 -0.271726E-02 + Hartree pot. SCF incomplete : -0.116570E-05 0.886570E-06 -0.105744E-05 + Pulay + GGA : 0.804764E-01 -0.134092E+00 -0.142870E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.312994E-02 0.399508E-02 -0.739860E-01 + atom # 451 + Hellmann-Feynman : 0.525895E-01 0.303293E-01 -0.174152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463459E-05 0.357422E-05 -0.696009E-04 + Hartree pot. SCF incomplete : -0.938484E-05 0.405059E-05 0.760809E-05 + Pulay + GGA : -0.525025E-01 -0.302872E-01 0.174051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.822769E-04 0.496909E-04 -0.163217E-03 + atom # 452 + Hellmann-Feynman : 0.778525E-02 0.557709E-01 -0.240014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195971E-04 -0.170073E-05 -0.151044E-02 + Hartree pot. SCF incomplete : 0.154062E-05 -0.146453E-05 -0.599258E-05 + Pulay + GGA : -0.801173E-02 -0.531952E-01 0.209829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.205342E-03 0.257255E-02 -0.317016E-01 + atom # 453 + Hellmann-Feynman : 0.276067E-01 0.160654E-01 -0.640937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100699E-05 0.288640E-05 -0.355346E-04 + Hartree pot. SCF incomplete : -0.586859E-05 0.408039E-05 0.152492E-04 + Pulay + GGA : -0.265030E-01 -0.155254E-01 0.604928E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.109683E-02 0.547020E-03 -0.360289E-01 + atom # 454 + Hellmann-Feynman : 0.540652E-01 0.312845E-01 0.417171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147384E-04 0.826832E-05 0.650615E-04 + Hartree pot. SCF incomplete : -0.231435E-05 -0.331343E-06 -0.327414E-05 + Pulay + GGA : -0.541523E-01 -0.313179E-01 -0.416400E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.746272E-04 -0.254654E-04 0.833447E-03 + atom # 455 + Hellmann-Feynman : 0.367888E-01 0.216964E-01 0.466409E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161396E-04 -0.767687E-06 0.186210E-03 + Hartree pot. SCF incomplete : -0.989464E-05 0.921209E-05 0.900438E-06 + Pulay + GGA : -0.367694E-01 -0.217048E-01 -0.466228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.255883E-04 0.430738E-07 0.368238E-03 + atom # 456 + Hellmann-Feynman : 0.562444E-01 -0.348883E-01 -0.414890E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259424E-05 -0.954052E-06 -0.120117E-03 + Hartree pot. SCF incomplete : 0.187464E-04 -0.105233E-04 0.167535E-04 + Pulay + GGA : -0.563073E-01 0.348937E-01 0.414919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.415498E-04 -0.599245E-05 -0.744817E-04 + atom # 457 + Hellmann-Feynman : -0.225181E-02 -0.132167E-02 0.576686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151518E-04 0.897747E-05 0.375281E-03 + Hartree pot. SCF incomplete : 0.782724E-05 0.302554E-05 0.675535E-05 + Pulay + GGA : 0.184119E-02 0.109430E-02 -0.576748E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.387638E-03 -0.215376E-03 0.319924E-03 + atom # 458 + Hellmann-Feynman : 0.212659E-01 0.167999E-01 -0.418967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149212E-05 -0.146634E-04 -0.231929E-03 + Hartree pot. SCF incomplete : -0.290791E-06 -0.256788E-05 0.141685E-05 + Pulay + GGA : -0.214371E-01 -0.167400E-01 0.419659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.173017E-03 0.427281E-04 0.461403E-03 + atom # 459 + Hellmann-Feynman : 0.279031E-01 -0.152827E-01 0.215845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161499E-04 0.132002E-04 -0.156065E-03 + Hartree pot. SCF incomplete : 0.522463E-06 -0.516321E-06 0.210374E-05 + Pulay + GGA : -0.281820E-01 0.151778E-01 -0.214776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.262202E-03 -0.922858E-04 0.914391E-03 + atom # 460 + Hellmann-Feynman : 0.117056E+00 0.675762E-01 -0.142307E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222002E-03 0.169080E-03 0.632678E-02 + Hartree pot. SCF incomplete : 0.857097E-06 -0.531415E-06 0.649311E-06 + Pulay + GGA : -0.117362E+00 -0.677140E-01 0.143132E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.831865E-04 0.307360E-04 0.887660E-01 + atom # 461 + Hellmann-Feynman : 0.621404E-01 -0.336661E-01 0.247948E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388634E-05 -0.470051E-04 0.204391E-02 + Hartree pot. SCF incomplete : 0.760066E-05 0.833853E-05 -0.512261E-05 + Pulay + GGA : -0.620702E-01 0.333007E-01 -0.252033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.817085E-04 -0.404083E-03 -0.204631E-02 + atom # 462 + Hellmann-Feynman : -0.459987E-03 0.240075E-01 -0.189595E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.851093E-03 0.365143E-03 -0.662345E-02 + Hartree pot. SCF incomplete : -0.278373E-06 0.482958E-05 -0.144026E-06 + Pulay + GGA : -0.455871E-03 -0.251283E-01 0.196207E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.650437E-04 -0.750740E-03 0.594904E-01 + atom # 463 + Hellmann-Feynman : 0.589755E-01 -0.600158E-01 0.190785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646259E-04 0.350640E-03 0.523100E-02 + Hartree pot. SCF incomplete : 0.251597E-07 0.853123E-06 -0.145369E-05 + Pulay + GGA : -0.571834E-01 0.566590E-01 -0.191804E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.185682E-02 -0.300532E-02 -0.495597E-02 + atom # 464 + Hellmann-Feynman : 0.778097E-01 -0.141601E+00 0.142160E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147328E-03 0.279937E-03 -0.271747E-02 + Hartree pot. SCF incomplete : -0.307684E-06 -0.929881E-06 -0.759616E-06 + Pulay + GGA : -0.757338E-01 0.136549E+00 -0.142872E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.192827E-02 -0.477371E-02 -0.739734E-01 + atom # 465 + Hellmann-Feynman : 0.571007E-01 0.302407E-01 -0.188481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118349E-04 -0.428901E-05 -0.831088E-04 + Hartree pot. SCF incomplete : 0.131208E-04 0.993713E-06 -0.127970E-05 + Pulay + GGA : -0.571216E-01 -0.301585E-01 0.188442E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.195940E-04 0.788881E-04 -0.123957E-03 + atom # 466 + Hellmann-Feynman : 0.521454E-01 -0.209935E-01 -0.240197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817143E-05 0.181826E-04 -0.151038E-02 + Hartree pot. SCF incomplete : 0.111643E-05 0.586170E-06 -0.516829E-05 + Pulay + GGA : -0.499934E-01 0.194521E-01 0.210005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.216130E-02 -0.152260E-02 -0.317069E-01 + atom # 467 + Hellmann-Feynman : 0.276982E-01 0.159089E-01 -0.641060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107331E-05 -0.394307E-06 -0.354774E-04 + Hartree pot. SCF incomplete : -0.184906E-05 -0.213323E-06 0.605644E-05 + Pulay + GGA : -0.266562E-01 -0.152592E-01 0.605058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.104126E-02 0.649078E-03 -0.360314E-01 + atom # 468 + Hellmann-Feynman : 0.468832E-01 0.207475E-01 0.433879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.792343E-05 0.260631E-05 0.117577E-03 + Hartree pot. SCF incomplete : -0.741275E-05 -0.296497E-05 -0.857950E-05 + Pulay + GGA : -0.468756E-01 -0.209695E-01 -0.433052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.772775E-05 -0.222307E-03 0.936128E-03 + atom # 469 + Hellmann-Feynman : 0.370871E-01 0.210975E-01 0.466417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722082E-05 0.149608E-04 0.186257E-03 + Hartree pot. SCF incomplete : 0.698160E-04 -0.148899E-06 0.118394E-05 + Pulay + GGA : -0.371626E-01 -0.210836E-01 -0.466234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.152828E-05 0.287511E-04 0.369867E-03 + atom # 470 + Hellmann-Feynman : -0.211627E-02 0.662714E-01 -0.414905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778457E-06 0.259502E-05 -0.119474E-03 + Hartree pot. SCF incomplete : -0.969610E-05 -0.427068E-05 -0.634451E-05 + Pulay + GGA : 0.209157E-02 -0.662841E-01 0.414967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.336169E-04 -0.143720E-04 -0.639542E-04 + atom # 471 + Hellmann-Feynman : -0.270681E-01 0.697412E-01 0.765679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241891E-04 -0.673973E-05 0.246809E-03 + Hartree pot. SCF incomplete : -0.211445E-04 0.789312E-05 -0.132435E-04 + Pulay + GGA : 0.269625E-01 -0.696163E-01 -0.765339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.102620E-03 0.126074E-03 0.573783E-03 + atom # 472 + Hellmann-Feynman : 0.252264E-01 0.101288E-01 -0.418901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126711E-04 0.491927E-05 -0.232147E-03 + Hartree pot. SCF incomplete : -0.148533E-06 -0.617374E-07 0.797488E-06 + Pulay + GGA : -0.252667E-01 -0.102793E-01 0.419592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.531711E-04 -0.145695E-03 0.459472E-03 + atom # 473 + Hellmann-Feynman : 0.669251E-03 0.318102E-01 0.215889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201482E-04 0.573875E-05 -0.156486E-03 + Hartree pot. SCF incomplete : 0.163852E-05 0.302761E-06 0.191042E-05 + Pulay + GGA : -0.912912E-03 -0.319734E-01 -0.214827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.221874E-03 -0.157141E-03 0.907448E-03 + atom # 474 + Hellmann-Feynman : -0.740068E-02 0.137450E+00 -0.142056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136626E-02 0.975167E-03 0.915626E-02 + Hartree pot. SCF incomplete : 0.868673E-05 -0.197590E-05 -0.905348E-05 + Pulay + GGA : 0.610789E-02 -0.137523E+00 0.142843E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.821640E-04 0.900206E-03 0.878545E-01 + atom # 475 + Hellmann-Feynman : 0.205460E-02 0.704275E-01 0.248036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405370E-04 0.262918E-04 0.204244E-02 + Hartree pot. SCF incomplete : -0.543279E-05 -0.205239E-06 -0.483429E-05 + Pulay + GGA : -0.230842E-02 -0.701480E-01 -0.252132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.299790E-03 0.305552E-03 -0.205787E-02 + atom # 476 + Hellmann-Feynman : 0.207243E-01 -0.127782E-01 -0.189601E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.724857E-03 0.574797E-03 -0.661896E-02 + Hartree pot. SCF incomplete : 0.696595E-05 -0.287699E-05 -0.960368E-06 + Pulay + GGA : -0.221085E-01 0.124643E-01 0.196213E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.652389E-03 0.258042E-03 0.594959E-01 + atom # 477 + Hellmann-Feynman : 0.966220E-06 -0.168455E+00 0.195116E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161938E-07 0.343332E-03 0.486186E-02 + Hartree pot. SCF incomplete : 0.180252E-07 0.116031E-05 -0.892453E-06 + Pulay + GGA : -0.568620E-06 0.161138E+00 -0.196245E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.431819E-06 -0.697180E-02 -0.642659E-02 + atom # 478 + Hellmann-Feynman : 0.937632E-01 -0.118627E+00 0.144462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213130E-03 0.646921E-03 -0.120859E-02 + Hartree pot. SCF incomplete : -0.345559E-06 -0.112829E-05 -0.324472E-05 + Pulay + GGA : -0.899212E-01 0.112896E+00 -0.145080E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.362849E-02 -0.508590E-02 -0.629770E-01 + atom # 479 + Hellmann-Feynman : 0.173880E-04 0.526403E-02 -0.712760E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194315E-08 -0.304044E-04 -0.912099E-04 + Hartree pot. SCF incomplete : -0.995510E-08 0.268700E-05 -0.229945E-05 + Pulay + GGA : -0.176920E-04 -0.517138E-02 0.713580E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.311940E-06 0.649333E-04 -0.114992E-04 + atom # 480 + Hellmann-Feynman : -0.595459E-05 -0.139928E-01 -0.160372E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133029E-09 -0.310142E-04 -0.152635E-02 + Hartree pot. SCF incomplete : 0.562838E-07 0.298732E-05 -0.755120E-05 + Pulay + GGA : 0.581343E-05 0.133541E-01 0.133027E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.847471E-07 -0.666728E-03 -0.288784E-01 + atom # 481 + Hellmann-Feynman : 0.388556E-01 -0.393799E-01 -0.650632E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246162E-05 -0.267506E-04 -0.352594E-04 + Hartree pot. SCF incomplete : -0.144139E-05 -0.975664E-05 0.175444E-04 + Pulay + GGA : -0.373463E-01 0.382331E-01 0.611916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.151033E-02 -0.118331E-02 -0.387339E-01 + atom # 482 + Hellmann-Feynman : -0.111006E-05 0.930055E-01 0.516426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338105E-08 -0.109852E-04 0.120763E-03 + Hartree pot. SCF incomplete : -0.279564E-07 -0.684747E-05 -0.500179E-05 + Pulay + GGA : 0.925810E-06 -0.932070E-01 -0.515441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.215586E-06 -0.219328E-03 0.110069E-02 + atom # 483 + Hellmann-Feynman : -0.114543E-04 0.365661E-01 0.510208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126781E-07 0.140173E-04 0.193462E-03 + Hartree pot. SCF incomplete : 0.771636E-07 -0.211187E-04 0.312557E-05 + Pulay + GGA : 0.116986E-04 -0.364798E-01 -0.509682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.308693E-06 0.792324E-04 0.722319E-03 + atom # 484 + Hellmann-Feynman : 0.496440E-01 0.489259E-01 -0.485282E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133794E-04 0.812521E-06 -0.121385E-03 + Hartree pot. SCF incomplete : -0.292013E-06 0.219096E-04 0.163687E-04 + Pulay + GGA : -0.496542E-01 -0.489634E-01 0.485640E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : -0.238276E-04 -0.147895E-04 0.252116E-03 + atom # 485 + Hellmann-Feynman : -0.326531E-05 -0.547370E-01 0.808029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291473E-07 0.125592E-04 0.266243E-03 + Hartree pot. SCF incomplete : 0.737666E-07 -0.357813E-05 0.270570E-05 + Pulay + GGA : 0.270525E-05 0.539043E-01 -0.811132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.457143E-06 -0.823770E-03 -0.283447E-02 + atom # 486 + Hellmann-Feynman : -0.177100E-04 -0.115178E-01 -0.505322E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110045E-08 -0.126600E-04 -0.225974E-03 + Hartree pot. SCF incomplete : 0.285980E-07 0.204580E-05 0.328725E-05 + Pulay + GGA : 0.172413E-04 0.110795E-01 0.505687E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.439066E-06 -0.448915E-03 0.142666E-03 + atom # 487 + Hellmann-Feynman : 0.242511E-01 0.230547E-01 0.175029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.562935E-05 -0.112858E-04 -0.175305E-03 + Hartree pot. SCF incomplete : 0.441416E-05 -0.231983E-07 0.217811E-05 + Pulay + GGA : -0.239802E-01 -0.237446E-01 -0.175449E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.280885E-03 -0.701192E-03 -0.593142E-03 + atom # 488 + Hellmann-Feynman : -0.377752E-03 0.116753E+01 -0.137149E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.411861E-05 0.626938E-02 0.583281E-02 + Hartree pot. SCF incomplete : 0.106133E-06 0.287186E-05 0.414534E-05 + Pulay + GGA : 0.445992E-03 -0.118551E+01 0.137848E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.642268E-04 -0.117100E-01 0.757535E-01 + atom # 489 + Hellmann-Feynman : 0.113711E-04 0.183226E+00 0.217190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356681E-07 -0.286576E-03 0.175374E-02 + Hartree pot. SCF incomplete : 0.120162E-06 -0.232850E-05 -0.765814E-05 + Pulay + GGA : -0.132724E-04 -0.182100E+00 -0.220995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.181675E-05 0.837899E-03 -0.205964E-02 + atom # 490 + Hellmann-Feynman : -0.946487E-01 0.229126E+00 -0.198375E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136348E-02 0.156194E-02 -0.846013E-02 + Hartree pot. SCF incomplete : 0.305334E-05 -0.227835E-05 0.706097E-05 + Pulay + GGA : 0.933755E-01 -0.230097E+00 0.204852E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.933363E-04 0.588698E-03 0.563164E-01 + atom # 491 + Hellmann-Feynman : -0.107567E+00 -0.619130E-01 0.196499E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102584E-03 0.402830E-04 0.459207E-02 + Hartree pot. SCF incomplete : 0.740614E-06 -0.145161E-06 -0.198571E-05 + Pulay + GGA : 0.105136E+00 0.605091E-01 -0.197571E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.232811E-02 -0.136371E-02 -0.612701E-02 + atom # 492 + Hellmann-Feynman : -0.357975E-04 -0.973806E-01 0.146164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.968826E-08 0.490883E-03 0.544831E-03 + Hartree pot. SCF incomplete : 0.386751E-07 -0.670091E-06 -0.438334E-05 + Pulay + GGA : 0.344908E-04 0.930343E-01 -0.146737E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.125835E-05 -0.385613E-02 -0.567753E-01 + atom # 493 + Hellmann-Feynman : -0.137462E+00 -0.794313E-01 -0.343970E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308843E-04 -0.169629E-04 -0.123439E-03 + Hartree pot. SCF incomplete : -0.106761E-05 0.366709E-05 -0.298521E-05 + Pulay + GGA : 0.137429E+00 0.794070E-01 0.346130E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.654406E-04 -0.375626E-04 0.895980E-04 + atom # 494 + Hellmann-Feynman : -0.131582E-01 -0.796860E-01 -0.185944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152774E-04 -0.135863E-04 -0.153846E-02 + Hartree pot. SCF incomplete : 0.298894E-06 0.908073E-06 -0.439068E-05 + Pulay + GGA : 0.119742E-01 0.763481E-01 0.154251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.119894E-02 -0.335056E-02 -0.332359E-01 + atom # 495 + Hellmann-Feynman : -0.149767E-04 -0.914204E-01 -0.705920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120920E-08 0.694982E-06 -0.450434E-04 + Hartree pot. SCF incomplete : -0.352304E-07 0.417918E-05 -0.592394E-06 + Pulay + GGA : 0.134888E-04 0.880907E-01 0.662658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.152432E-05 -0.332481E-02 -0.433078E-01 + atom # 496 + Hellmann-Feynman : -0.209175E-02 -0.116571E-02 0.536567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107151E-04 -0.588563E-05 0.109338E-03 + Hartree pot. SCF incomplete : -0.130583E-05 0.284835E-05 0.232492E-05 + Pulay + GGA : 0.204807E-02 0.113838E-02 -0.535355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.557083E-04 -0.303754E-04 0.132388E-02 + atom # 497 + Hellmann-Feynman : 0.188441E-02 -0.349007E-01 0.494591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838896E-05 -0.646717E-06 0.203197E-03 + Hartree pot. SCF incomplete : 0.634703E-05 -0.929800E-05 -0.962772E-06 + Pulay + GGA : -0.181501E-02 0.349212E-01 -0.493885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.841377E-04 0.105585E-04 0.908202E-03 + atom # 498 + Hellmann-Feynman : -0.103310E-04 -0.389577E-01 -0.526087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176085E-08 -0.122690E-04 -0.147294E-03 + Hartree pot. SCF incomplete : 0.394083E-07 -0.712415E-05 -0.246972E-05 + Pulay + GGA : 0.906313E-05 0.390032E-01 0.526834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.122666E-05 0.260994E-04 0.596675E-03 + atom # 499 + Hellmann-Feynman : -0.177234E+00 -0.102377E+00 0.666871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119395E-05 0.294025E-05 0.355741E-03 + Hartree pot. SCF incomplete : 0.263793E-05 0.244150E-05 -0.138496E-05 + Pulay + GGA : 0.176005E+00 0.101668E+00 -0.672450E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.122514E-02 -0.703852E-03 -0.522428E-02 + atom # 500 + Hellmann-Feynman : 0.177791E-01 0.575969E-01 -0.512221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103207E-04 0.203924E-04 -0.247422E-03 + Hartree pot. SCF incomplete : -0.289847E-06 0.827783E-06 0.739663E-06 + Pulay + GGA : -0.179286E-01 -0.579718E-01 0.512206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.160068E-03 -0.353651E-03 -0.261646E-03 + atom # 501 + Hellmann-Feynman : 0.607606E-05 -0.438469E-01 0.133252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.626715E-09 0.303622E-04 -0.157881E-03 + Hartree pot. SCF incomplete : 0.638692E-07 0.142216E-05 0.272738E-06 + Pulay + GGA : -0.661200E-05 0.432161E-01 -0.135050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.471441E-06 -0.598980E-03 -0.195540E-02 + atom # 502 + Hellmann-Feynman : 0.460422E+01 0.265818E+01 -0.529998E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106343E-01 -0.610874E-02 0.169804E-01 + Hartree pot. SCF incomplete : 0.178006E-05 0.215764E-05 -0.238295E-05 + Pulay + GGA : -0.460607E+01 -0.265912E+01 0.534645E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.124813E-01 -0.704249E-02 0.634429E-01 + atom # 503 + Hellmann-Feynman : -0.205472E+00 -0.198692E+00 0.233502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216161E-03 0.713306E-05 0.203887E-02 + Hartree pot. SCF incomplete : -0.896789E-05 -0.114331E-04 -0.708115E-05 + Pulay + GGA : 0.204526E+00 0.197851E+00 -0.242794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.117159E-02 -0.844880E-03 -0.725941E-02 + atom # 504 + Hellmann-Feynman : 0.164377E-03 0.817491E-01 -0.249598E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107118E-05 0.134130E-02 -0.131187E-01 + Hartree pot. SCF incomplete : 0.106059E-07 0.290450E-05 0.751123E-05 + Pulay + GGA : -0.133594E-03 -0.860709E-01 0.254363E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.297226E-04 -0.297762E-02 0.345304E-01 + atom # 505 + Hellmann-Feynman : -0.746220E-03 0.905911E-03 -0.673380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388298E-05 0.540021E-04 0.796244E-02 + Hartree pot. SCF incomplete : -0.294884E-07 -0.697295E-08 -0.307043E-05 + Pulay + GGA : 0.740458E-03 -0.903487E-03 0.692138E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.967359E-05 0.564189E-04 0.195537E+00 + atom # 506 + Hellmann-Feynman : -0.340066E-03 -0.236846E-03 0.989713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195899E-04 0.249301E-04 -0.527797E+00 + Hartree pot. SCF incomplete : -0.174001E-09 -0.847375E-07 0.845979E-05 + Pulay + GGA : 0.318678E-03 0.267112E-03 -0.936304E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.179921E-05 0.551116E-04 0.629317E-02 + atom # 507 + Hellmann-Feynman : -0.223036E-04 -0.703186E-04 0.138036E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622779E-05 -0.366679E-04 -0.434966E-01 + Hartree pot. SCF incomplete : -0.121758E-07 -0.909674E-07 0.437424E-05 + Pulay + GGA : 0.242700E-04 0.122303E-03 -0.136730E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.818205E-05 0.152259E-04 -0.304340E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1681E-05 + | Change of sum of eigenvalues : 0.1542E-02 eV + | Change of total energy : 0.8870E-07 eV + | Change of forces : 0.3612E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.810 s 555.823 s + | Charge density & force component update : 452.119 s 452.144 s + | Density mixing : 0.066 s 0.019 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 26.177 s 26.178 s + | Hartree pot. SCF incomplete forces : 18.097 s 18.098 s + | Integration : 24.913 s 24.915 s + | Solution of K.-S. eqns. : 34.268 s 34.274 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240614, Time : 200459.129 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000931 + | Charge integration error : 0.0000000931 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.177976E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148583E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.177908E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145304 eV/Angstrom + | Dipole correction potential jump : -0.15546452 eV + Time summed over all CPUs for potential: real work 12432.158 s, elapsed 13200.100 s + | RMS charge density error from multipole expansion : 0.426011E-01 + | Average real-space part of the electrostatic potential : -0.24844145 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11872.575 s, elapsed 12693.075 s + | Time get_set_full_local_matrix_scalapack: 1.968390 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.863 s + Finished solving standard eigenproblem + | Time : 21.435 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97542456 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052268 eV (relative to internal zero) + | Occupation number: 1.99961390 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206840 eV (relative to internal zero) + | Occupation number: 0.63504917 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845427 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845842 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.16798937 Ha -13298317.02191128 eV + | XC energy correction : -34227.89248436 Ha -931388.34301651 eV + | XC potential correction : 44477.80515012 Ha 1210302.65765598 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48144781 Ha 25863.91613646 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017520 Ha -0.00476750 eV + | --------------------------- + | Total energy : -839808.62411728 Ha -22852355.37727130 eV + | Total energy, T -> 0 : -839808.62429248 Ha -22852355.38203880 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62446769 Ha -22852355.38680631 eV + + Derived energy quantities: + | Kinetic energy : 852310.36578519 Ha 23192545.07671646 eV + | Electrostatic energy : -1657891.09741811 Ha -45113512.11097125 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294693 Ha -2.25710069 eV + | Sum of eigenvalues per atom : -26229.42213395 eV + | Total energy (T->0) per atom : -45073.67925451 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926392 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.458 s + | Time get_set_full_local_matrix_scalapack: 1.713744 s + Time summed over all CPUs for getting density from density matrix: real work 18173.876 s, elapsed 20003.262 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.328 s + | Time get_set_full_local_matrix_scalapack: 1.886679 s + Evaluating density matrix + Finished density matrix calculation + | Time : 82.701 s + | Time get_set_full_local_matrix_scalapack: 2.087021 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.648566E-05 0.124273E+00 0.196502E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.665959E-09 -0.137233E-03 0.459185E-02 + Hartree pot. SCF incomplete : -0.132365E-07 -0.323223E-06 -0.296745E-06 + Pulay + GGA : 0.751813E-05 -0.121469E+00 -0.197573E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.101857E-05 0.266711E-02 -0.612320E-02 + atom # 2 + Hellmann-Feynman : 0.843090E-01 0.487228E-01 0.146168E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460608E-03 -0.306855E-03 0.545515E-03 + Hartree pot. SCF incomplete : -0.630197E-08 -0.213898E-06 -0.555861E-05 + Pulay + GGA : -0.805537E-01 -0.465568E-01 -0.146741E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.329464E-02 0.185894E-02 -0.567625E-01 + atom # 3 + Hellmann-Feynman : -0.174723E-04 0.158740E+00 -0.343862E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.544327E-08 0.363747E-04 -0.123292E-03 + Hartree pot. SCF incomplete : 0.334496E-07 0.225107E-06 -0.120019E-05 + Pulay + GGA : 0.172584E-04 -0.158700E+00 0.345941E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.174998E-06 0.765404E-04 0.834051E-04 + atom # 4 + Hellmann-Feynman : -0.194890E-04 -0.375032E-04 -0.175404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.944903E-09 0.961942E-07 -0.152337E-02 + Hartree pot. SCF incomplete : 0.313215E-07 -0.735668E-06 -0.762836E-07 + Pulay + GGA : 0.190480E-04 -0.322782E-05 0.147963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.408780E-06 -0.413705E-04 -0.289649E-01 + atom # 5 + Hellmann-Feynman : 0.792170E-01 0.456228E-01 -0.705847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.442380E-06 0.135565E-05 -0.454125E-04 + Hartree pot. SCF incomplete : 0.568959E-06 -0.412024E-06 0.522799E-05 + Pulay + GGA : -0.763491E-01 -0.439888E-01 0.662582E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.286896E-02 0.163497E-02 -0.433054E-01 + atom # 6 + Hellmann-Feynman : -0.413409E-05 0.244150E-02 0.536477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.290895E-07 0.126594E-04 0.109277E-03 + Hartree pot. SCF incomplete : -0.170301E-07 0.751924E-06 -0.149259E-05 + Pulay + GGA : 0.371538E-05 -0.238345E-02 -0.535262E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.464830E-06 0.714612E-04 0.132286E-02 + atom # 7 + Hellmann-Feynman : -0.265480E-04 -0.127344E-03 0.559534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.841849E-08 0.452200E-06 0.236515E-03 + Hartree pot. SCF incomplete : 0.308357E-07 0.597751E-05 -0.126973E-06 + Pulay + GGA : 0.260502E-04 0.116429E-03 -0.558759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.475401E-06 -0.448573E-05 0.101121E-02 + atom # 8 + Hellmann-Feynman : 0.339113E-01 0.194696E-01 -0.526037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109863E-04 0.647113E-05 -0.147274E-03 + Hartree pot. SCF incomplete : 0.481028E-06 0.523173E-06 0.106081E-06 + Pulay + GGA : -0.339412E-01 -0.194867E-01 0.526779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : -0.184480E-04 -0.101136E-04 0.594194E-03 + atom # 9 + Hellmann-Feynman : -0.160932E-04 0.204397E+00 0.666827E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500342E-08 -0.814646E-06 0.354156E-03 + Hartree pot. SCF incomplete : -0.287773E-07 -0.693219E-05 0.729005E-06 + Pulay + GGA : 0.174165E-04 -0.202971E+00 -0.672422E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.129956E-05 0.141800E-02 -0.524014E-02 + atom # 10 + Hellmann-Feynman : -0.452827E-05 -0.294787E-04 -0.432330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.970802E-08 -0.324843E-06 -0.260248E-03 + Hartree pot. SCF incomplete : 0.186538E-07 -0.276857E-06 0.377480E-06 + Pulay + GGA : 0.357739E-05 0.373977E-04 0.432413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.922524E-06 0.731729E-05 -0.177203E-03 + atom # 11 + Hellmann-Feynman : 0.381348E-01 0.220315E-01 0.133274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254351E-04 -0.154849E-04 -0.159236E-03 + Hartree pot. SCF incomplete : 0.102231E-06 -0.447430E-06 0.117077E-05 + Pulay + GGA : -0.375723E-01 -0.216926E-01 -0.135073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.537213E-03 0.322972E-03 -0.195701E-02 + atom # 12 + Hellmann-Feynman : 0.402110E-03 -0.531615E+01 -0.529750E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134427E-05 0.122804E-01 0.169687E-01 + Hartree pot. SCF incomplete : -0.200691E-07 -0.167022E-05 -0.240115E-05 + Pulay + GGA : -0.534875E-03 0.531820E+01 0.534400E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.131441E-03 0.143258E-01 0.634630E-01 + atom # 13 + Hellmann-Feynman : -0.104087E-03 -0.322057E-03 0.559807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121368E-06 0.649623E-07 0.159678E-02 + Hartree pot. SCF incomplete : 0.288822E-07 0.819668E-07 -0.231936E-05 + Pulay + GGA : 0.103165E-03 0.297739E-03 -0.571801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.101500E-05 -0.241707E-04 -0.103994E-01 + atom # 14 + Hellmann-Feynman : -0.707296E-01 -0.411898E-01 -0.249581E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110133E-02 -0.626248E-03 -0.130893E-01 + Hartree pot. SCF incomplete : -0.218104E-06 -0.137409E-05 0.538151E-05 + Pulay + GGA : 0.744263E-01 0.432963E-01 0.254343E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.259517E-02 0.147890E-02 0.345358E-01 + atom # 15 + Hellmann-Feynman : -0.102156E+00 0.111591E+00 0.197847E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189731E-03 -0.233036E-03 0.488702E-02 + Hartree pot. SCF incomplete : 0.497036E-06 -0.368616E-06 0.609326E-06 + Pulay + GGA : 0.979879E-01 -0.106609E+00 -0.198769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.397743E-02 0.474871E-02 -0.432992E-02 + atom # 16 + Hellmann-Feynman : -0.140004E-04 0.119209E+00 0.144000E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466280E-07 -0.720563E-03 -0.971561E-03 + Hartree pot. SCF incomplete : 0.298299E-08 0.880955E-06 -0.668751E-05 + Pulay + GGA : 0.132449E-04 -0.113082E+00 -0.144607E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.705914E-06 0.540714E-02 -0.617327E-01 + atom # 17 + Hellmann-Feynman : -0.726068E-01 -0.234476E-01 -0.939923E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127296E-04 0.207016E-04 -0.825101E-04 + Hartree pot. SCF incomplete : 0.227523E-05 -0.909927E-06 -0.147181E-05 + Pulay + GGA : 0.726084E-01 0.233930E-01 0.940911E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : 0.166215E-04 -0.348932E-04 0.147997E-04 + atom # 18 + Hellmann-Feynman : -0.623628E-01 0.510989E-01 -0.186094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429288E-05 0.201542E-04 -0.153862E-02 + Hartree pot. SCF incomplete : -0.102769E-06 -0.722875E-07 -0.535844E-07 + Pulay + GGA : 0.600999E-01 -0.484736E-01 0.154392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.226725E-02 0.264540E-02 -0.332411E-01 + atom # 19 + Hellmann-Feynman : -0.120201E-04 0.698847E-02 -0.650057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731362E-08 0.201601E-04 -0.366094E-04 + Hartree pot. SCF incomplete : -0.252883E-07 0.620270E-06 0.615184E-05 + Pulay + GGA : 0.113739E-04 -0.588696E-02 0.608696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.678873E-06 0.112229E-02 -0.413910E-01 + atom # 20 + Hellmann-Feynman : -0.609731E-01 -0.667875E-01 0.497272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465507E-05 0.233858E-05 0.108767E-03 + Hartree pot. SCF incomplete : 0.124880E-05 -0.443158E-06 0.801111E-06 + Pulay + GGA : 0.608348E-01 0.667997E-01 -0.496423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.132315E-03 0.141023E-04 0.958550E-03 + atom # 21 + Hellmann-Feynman : -0.312620E-01 0.157807E-01 0.494623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518888E-05 -0.663236E-05 0.202963E-03 + Hartree pot. SCF incomplete : 0.228485E-05 -0.268868E-05 0.374600E-07 + Pulay + GGA : 0.312164E-01 -0.158405E-01 -0.493926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.485081E-04 -0.691063E-04 0.900241E-03 + atom # 22 + Hellmann-Feynman : 0.955213E-06 -0.465446E-01 -0.504219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.381296E-08 -0.880569E-05 -0.139298E-03 + Hartree pot. SCF incomplete : -0.198592E-07 -0.125386E-05 0.638882E-06 + Pulay + GGA : -0.109016E-05 0.464592E-01 0.504673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.158616E-06 -0.954859E-04 0.315734E-03 + atom # 23 + Hellmann-Feynman : 0.933646E-01 0.286740E-01 0.789453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769902E-05 -0.132180E-04 0.346468E-03 + Hartree pot. SCF incomplete : -0.533230E-05 0.255644E-05 0.285560E-05 + Pulay + GGA : -0.935481E-01 -0.268698E-01 -0.792500E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : -0.181166E-03 0.179350E-02 -0.269785E-02 + atom # 24 + Hellmann-Feynman : 0.409312E-01 -0.442373E-01 -0.512184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227896E-04 -0.138600E-05 -0.248155E-03 + Hartree pot. SCF incomplete : -0.506096E-06 0.735339E-06 -0.185113E-06 + Pulay + GGA : -0.411895E-01 0.445614E-01 0.512182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.235986E-03 0.323406E-03 -0.249797E-03 + atom # 25 + Hellmann-Feynman : 0.165508E-04 -0.629518E-01 0.811724E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444061E-08 -0.137049E-04 -0.174484E-03 + Hartree pot. SCF incomplete : -0.839884E-08 -0.292669E-05 -0.322648E-05 + Pulay + GGA : -0.160963E-04 0.641608E-01 -0.828866E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.450509E-06 0.119242E-02 -0.189195E-02 + atom # 26 + Hellmann-Feynman : 0.196819E+00 -0.379180E+00 -0.145760E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196583E-02 -0.729880E-03 0.452164E-02 + Hartree pot. SCF incomplete : -0.960063E-06 -0.691272E-06 0.669527E-07 + Pulay + GGA : -0.200420E+00 0.386212E+00 0.146521E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.163585E-02 0.630131E-02 0.806241E-01 + atom # 27 + Hellmann-Feynman : -0.696316E-01 0.276844E+00 0.233501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110475E-03 0.187133E-03 0.204406E-02 + Hartree pot. SCF incomplete : -0.778895E-05 0.673021E-05 -0.188893E-05 + Pulay + GGA : 0.693806E-01 -0.275556E+00 -0.242802E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.148230E-03 0.148181E-02 -0.725818E-02 + atom # 28 + Hellmann-Feynman : 0.523932E-04 -0.903643E+00 -0.120799E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157649E-05 0.997156E-04 -0.474654E-02 + Hartree pot. SCF incomplete : -0.978326E-07 0.301445E-05 0.530373E-05 + Pulay + GGA : -0.288618E-04 0.905282E+00 0.126158E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.250101E-04 0.174177E-02 0.488513E-01 + atom # 29 + Hellmann-Feynman : 0.151553E-02 0.183825E-01 0.191812E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220185E-03 -0.454425E-04 0.532518E-02 + Hartree pot. SCF incomplete : -0.481822E-06 -0.370276E-06 0.248308E-05 + Pulay + GGA : -0.190072E-02 -0.182724E-01 -0.192670E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.165487E-03 0.643809E-04 -0.325619E-02 + atom # 30 + Hellmann-Feynman : -0.251723E-01 0.135377E+00 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435869E-04 -0.755938E-03 -0.197233E-02 + Hartree pot. SCF incomplete : 0.389052E-06 -0.924345E-07 -0.540611E-05 + Pulay + GGA : 0.233560E-01 -0.130165E+00 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.177227E-02 0.445596E-02 -0.676010E-01 + atom # 31 + Hellmann-Feynman : 0.602184E-01 -0.219289E-01 -0.135008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875349E-05 0.579543E-05 -0.631276E-04 + Hartree pot. SCF incomplete : -0.180604E-05 0.134595E-05 0.133321E-05 + Pulay + GGA : -0.601325E-01 0.219076E-01 0.135058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.928947E-04 -0.141462E-04 -0.120342E-04 + atom # 32 + Hellmann-Feynman : -0.263918E-01 0.495987E-01 -0.208956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270411E-04 0.134619E-04 -0.152221E-02 + Hartree pot. SCF incomplete : -0.353615E-06 -0.274245E-06 0.635188E-06 + Pulay + GGA : 0.250237E-01 -0.484299E-01 0.178649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.139551E-02 0.118198E-02 -0.318290E-01 + atom # 33 + Hellmann-Feynman : -0.497733E-02 0.679240E-01 -0.673394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400360E-06 -0.172292E-05 -0.260612E-04 + Hartree pot. SCF incomplete : 0.276303E-05 -0.614146E-06 0.379897E-05 + Pulay + GGA : 0.618340E-02 -0.664179E-01 0.633706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.120843E-02 0.150375E-02 -0.397111E-01 + atom # 34 + Hellmann-Feynman : 0.313080E-01 0.181528E-01 0.536771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424967E-05 0.184876E-04 0.867275E-04 + Hartree pot. SCF incomplete : -0.233848E-07 0.278391E-06 -0.747730E-06 + Pulay + GGA : -0.315652E-01 -0.180950E-01 -0.535846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.261464E-03 0.765101E-04 0.101076E-02 + atom # 35 + Hellmann-Feynman : 0.137321E-01 -0.657425E-02 0.448647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404752E-05 -0.157487E-04 0.170901E-03 + Hartree pot. SCF incomplete : -0.324028E-05 0.229626E-05 0.117668E-05 + Pulay + GGA : -0.136300E-01 0.650023E-02 -0.448185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : 0.947972E-04 -0.874701E-04 0.633738E-03 + atom # 36 + Hellmann-Feynman : -0.507662E-01 0.346971E-01 -0.452968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418741E-05 -0.370321E-05 -0.120936E-03 + Hartree pot. SCF incomplete : -0.691990E-06 0.110755E-05 -0.214927E-06 + Pulay + GGA : 0.507264E-01 -0.347614E-01 0.453498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.447234E-04 -0.669729E-04 0.409161E-03 + atom # 37 + Hellmann-Feynman : 0.685190E-01 -0.103901E+00 0.601032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605349E-05 -0.178059E-05 0.267048E-03 + Hartree pot. SCF incomplete : -0.405035E-05 0.624908E-06 0.190327E-05 + Pulay + GGA : -0.689162E-01 0.104093E+00 -0.601151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.395245E-03 0.190830E-03 0.149814E-03 + atom # 38 + Hellmann-Feynman : -0.894136E-02 0.573549E-01 -0.487785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258853E-05 -0.802063E-05 -0.228806E-03 + Hartree pot. SCF incomplete : 0.914316E-06 -0.113056E-05 -0.228053E-05 + Pulay + GGA : 0.863372E-02 -0.570703E-01 0.488063E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.304131E-03 0.275453E-03 0.474562E-04 + atom # 39 + Hellmann-Feynman : -0.103768E+00 0.491179E-01 0.145029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224534E-04 0.657252E-05 -0.135584E-03 + Hartree pot. SCF incomplete : -0.809820E-05 0.294622E-05 0.802363E-05 + Pulay + GGA : 0.103442E+00 -0.480984E-01 -0.145775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.355831E-03 0.102903E-02 -0.873741E-03 + atom # 40 + Hellmann-Feynman : 0.247522E-01 -0.110316E+00 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.633765E-04 -0.155540E-04 0.643954E-02 + Hartree pot. SCF incomplete : -0.802297E-06 0.299609E-06 -0.522622E-05 + Pulay + GGA : -0.243692E-01 0.109871E+00 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.318898E-03 -0.460305E-03 0.882356E-01 + atom # 41 + Hellmann-Feynman : 0.968179E-01 -0.178890E+00 0.271022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210766E-04 0.774927E-05 0.185085E-02 + Hartree pot. SCF incomplete : -0.414463E-05 0.151296E-05 -0.361608E-05 + Pulay + GGA : -0.967245E-01 0.178968E+00 -0.275049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.682024E-04 0.870713E-04 -0.217918E-02 + atom # 42 + Hellmann-Feynman : 0.267832E-01 -0.919258E-01 -0.211136E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989051E-03 0.898392E-03 -0.696550E-02 + Hartree pot. SCF incomplete : 0.106207E-04 -0.500288E-05 0.159048E-04 + Pulay + GGA : -0.274395E-01 0.914312E-01 0.217553E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.343352E-03 0.398767E-03 0.572208E-01 + atom # 43 + Hellmann-Feynman : 0.165038E-01 -0.764042E-02 0.191827E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869822E-04 0.184898E-03 0.532495E-02 + Hartree pot. SCF incomplete : -0.269691E-06 0.482796E-07 0.256551E-05 + Pulay + GGA : -0.165977E-01 0.724729E-02 -0.192684E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.717974E-05 -0.208190E-03 -0.324583E-02 + atom # 44 + Hellmann-Feynman : 0.471337E-01 0.273343E-01 0.142760E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202467E-03 -0.157680E-03 -0.298925E-02 + Hartree pot. SCF incomplete : -0.233239E-06 0.483239E-07 -0.309797E-05 + Pulay + GGA : -0.455112E-01 -0.263987E-01 -0.143435E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.141987E-02 0.777882E-03 -0.704505E-01 + atom # 45 + Hellmann-Feynman : 0.111083E-01 0.630930E-01 -0.134885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897680E-05 0.599787E-05 -0.631600E-04 + Hartree pot. SCF incomplete : 0.117182E-04 0.608336E-05 -0.910978E-05 + Pulay + GGA : -0.111000E-01 -0.630170E-01 0.134949E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.290799E-04 0.881009E-04 -0.835658E-05 + atom # 46 + Hellmann-Feynman : -0.312716E-01 -0.180407E-01 -0.193560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303914E-06 -0.345569E-07 -0.150420E-02 + Hartree pot. SCF incomplete : 0.788484E-06 -0.300835E-06 -0.213561E-05 + Pulay + GGA : 0.290002E-01 0.166862E-01 0.165879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.227089E-02 -0.135487E-02 -0.291869E-01 + atom # 47 + Hellmann-Feynman : 0.112041E-01 0.647668E-02 -0.764203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.330267E-05 -0.816395E-06 -0.910223E-05 + Hartree pot. SCF incomplete : -0.594171E-07 -0.213796E-06 0.607429E-05 + Pulay + GGA : -0.100665E-01 -0.583887E-02 0.723004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.113430E-02 0.636782E-03 -0.412027E-01 + atom # 48 + Hellmann-Feynman : 0.313092E-01 0.180966E-01 0.536816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140139E-04 -0.129595E-04 0.868864E-04 + Hartree pot. SCF incomplete : -0.347843E-05 -0.255402E-05 -0.818280E-05 + Pulay + GGA : -0.314041E-01 -0.183216E-01 -0.535878E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.843318E-04 -0.240512E-03 0.101736E-02 + atom # 49 + Hellmann-Feynman : -0.242029E-01 -0.139231E-01 0.457086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.833542E-05 -0.433925E-05 0.201714E-03 + Hartree pot. SCF incomplete : -0.466866E-05 -0.210507E-07 0.621961E-06 + Pulay + GGA : 0.242381E-01 0.139488E-01 -0.456695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : 0.222046E-04 0.213707E-04 0.592687E-03 + atom # 50 + Hellmann-Feynman : 0.986979E-01 0.570283E-01 -0.465734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111867E-04 -0.646997E-05 -0.117130E-03 + Hartree pot. SCF incomplete : -0.223988E-05 -0.126634E-05 -0.131262E-05 + Pulay + GGA : -0.986937E-01 -0.570144E-01 0.465996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.928092E-05 0.617061E-05 0.143658E-03 + atom # 51 + Hellmann-Feynman : -0.557931E-01 0.111236E+00 0.601162E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128325E-05 0.619483E-05 0.266671E-03 + Hartree pot. SCF incomplete : 0.614415E-06 -0.182653E-05 0.252555E-05 + Pulay + GGA : 0.557395E-01 -0.111654E+00 -0.601275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : -0.517128E-04 -0.413997E-03 0.156135E-03 + atom # 52 + Hellmann-Feynman : 0.434172E-01 0.251769E-01 -0.460461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164033E-04 0.853542E-05 -0.285925E-03 + Hartree pot. SCF incomplete : 0.125509E-05 0.399863E-06 0.182904E-05 + Pulay + GGA : -0.437063E-01 -0.253207E-01 0.461490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.271409E-03 -0.134866E-03 0.745143E-03 + atom # 53 + Hellmann-Feynman : 0.338994E-01 0.196289E-01 0.175280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247345E-05 -0.273015E-05 -0.146083E-03 + Hartree pot. SCF incomplete : -0.781894E-06 -0.310851E-06 0.389421E-05 + Pulay + GGA : -0.341727E-01 -0.197673E-01 -0.174661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.276557E-03 -0.141407E-03 0.477303E-03 + atom # 54 + Hellmann-Feynman : -0.830684E-01 0.764220E-01 -0.141805E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754698E-04 0.107800E-04 0.642517E-02 + Hartree pot. SCF incomplete : -0.282791E-06 -0.163835E-05 -0.530690E-05 + Pulay + GGA : 0.828444E-01 -0.758489E-01 0.142623E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.299808E-03 0.582254E-03 0.882436E-01 + atom # 55 + Hellmann-Feynman : 0.262277E-01 0.150218E-01 0.195949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.380174E-04 -0.219204E-04 0.200714E-02 + Hartree pot. SCF incomplete : 0.217874E-06 0.170903E-06 -0.230516E-05 + Pulay + GGA : -0.268971E-01 -0.153827E-01 -0.199779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.707236E-03 -0.382624E-03 -0.182589E-02 + atom # 56 + Hellmann-Feynman : -0.414125E-01 -0.241478E-01 -0.175163E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.575975E-03 0.343457E-03 -0.663155E-02 + Hartree pot. SCF incomplete : -0.309113E-05 0.150845E-06 0.641152E-05 + Pulay + GGA : 0.403688E-01 0.234838E-01 0.181656E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.470879E-03 -0.320450E-03 0.583084E-01 + atom # 57 + Hellmann-Feynman : 0.453191E-01 -0.144034E+00 0.197848E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.906184E-04 0.252092E-03 0.488720E-02 + Hartree pot. SCF incomplete : -0.171338E-06 0.443227E-06 0.990157E-06 + Pulay + GGA : -0.430898E-01 0.137932E+00 -0.198770E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.213855E-02 -0.584929E-02 -0.433129E-02 + atom # 58 + Hellmann-Feynman : 0.104743E+00 -0.891439E-01 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597524E-03 0.354091E-03 -0.197230E-02 + Hartree pot. SCF incomplete : 0.489730E-07 0.564140E-06 -0.533013E-05 + Pulay + GGA : -0.101135E+00 0.849648E-01 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.301060E-02 -0.382445E-02 -0.676034E-01 + atom # 59 + Hellmann-Feynman : -0.567515E-01 -0.511909E-01 -0.939620E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238161E-04 0.201830E-05 -0.824233E-04 + Hartree pot. SCF incomplete : -0.125379E-05 -0.380900E-05 0.129283E-05 + Pulay + GGA : 0.567036E-01 0.512279E-01 0.940645E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : -0.253265E-04 0.352343E-04 0.213620E-04 + atom # 60 + Hellmann-Feynman : 0.295273E-01 -0.475708E-01 -0.209093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187756E-05 -0.299645E-04 -0.152215E-02 + Hartree pot. SCF incomplete : -0.233871E-06 0.126515E-05 -0.185096E-05 + Pulay + GGA : -0.291719E-01 0.457405E-01 0.178785E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.353265E-03 -0.185901E-02 -0.318319E-01 + atom # 61 + Hellmann-Feynman : 0.563166E-01 -0.381794E-01 -0.673533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258944E-05 0.238069E-05 -0.257865E-04 + Hartree pot. SCF incomplete : 0.396165E-06 0.449505E-06 0.481891E-05 + Pulay + GGA : -0.543907E-01 0.384454E-01 0.633833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.192371E-02 0.268809E-03 -0.397215E-01 + atom # 62 + Hellmann-Feynman : -0.884956E-01 -0.193940E-01 0.497301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462423E-05 0.310226E-05 0.109285E-03 + Hartree pot. SCF incomplete : 0.152611E-05 0.199693E-06 0.825796E-06 + Pulay + GGA : 0.884236E-01 0.192828E-01 -0.496445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : -0.658915E-04 -0.107923E-03 0.966859E-03 + atom # 63 + Hellmann-Feynman : 0.106582E-02 0.153068E-01 0.448678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157088E-04 0.500115E-05 0.171066E-03 + Hartree pot. SCF incomplete : -0.578139E-05 -0.220268E-05 -0.310212E-06 + Pulay + GGA : -0.107669E-02 -0.151708E-01 -0.448215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.323568E-04 0.138805E-03 0.634034E-03 + atom # 64 + Hellmann-Feynman : 0.471119E-02 -0.613180E-01 -0.453003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.479738E-05 -0.210884E-05 -0.120725E-03 + Hartree pot. SCF incomplete : -0.123193E-05 -0.250812E-05 -0.182804E-05 + Pulay + GGA : -0.479558E-02 0.613348E-01 0.453538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : -0.904245E-04 0.121999E-04 0.412209E-03 + atom # 65 + Hellmann-Feynman : 0.715255E-01 0.664422E-01 0.789484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107558E-04 0.165793E-04 0.344437E-03 + Hartree pot. SCF incomplete : 0.118811E-05 -0.365392E-05 0.347442E-05 + Pulay + GGA : -0.700772E-01 -0.674819E-01 -0.792516E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.143878E-02 -0.102681E-02 -0.268394E-02 + atom # 66 + Hellmann-Feynman : 0.451413E-01 -0.363888E-01 -0.487818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522004E-05 0.593129E-05 -0.228494E-03 + Hartree pot. SCF incomplete : 0.656591E-06 0.238992E-05 0.121277E-05 + Pulay + GGA : -0.450593E-01 0.359992E-01 0.488089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.774440E-04 -0.381296E-03 0.436222E-04 + atom # 67 + Hellmann-Feynman : -0.925259E-02 -0.114478E+00 0.145064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.606133E-05 -0.228226E-04 -0.136320E-03 + Hartree pot. SCF incomplete : 0.236385E-06 -0.640304E-05 0.947137E-05 + Pulay + GGA : 0.995643E-02 0.113705E+00 -0.145819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.698019E-03 -0.802044E-03 -0.881549E-03 + atom # 68 + Hellmann-Feynman : -0.230130E+00 0.359633E+00 -0.145752E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362698E-03 0.212864E-02 0.450028E-02 + Hartree pot. SCF incomplete : -0.582029E-06 0.632869E-07 -0.458516E-06 + Pulay + GGA : 0.234376E+00 -0.366168E+00 0.146514E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.460768E-02 -0.440592E-02 0.806726E-01 + atom # 69 + Hellmann-Feynman : -0.106579E+00 0.173312E+00 0.271312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208253E-05 -0.239682E-04 0.185041E-02 + Hartree pot. SCF incomplete : 0.417587E-05 -0.119039E-05 -0.276297E-05 + Pulay + GGA : 0.106650E+00 -0.173240E+00 -0.275345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : 0.736191E-04 0.470235E-04 -0.218542E-02 + atom # 70 + Hellmann-Feynman : -0.660822E-01 0.688138E-01 -0.211135E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125559E-02 0.435783E-03 -0.697756E-02 + Hartree pot. SCF incomplete : 0.313521E-06 0.111135E-04 0.152227E-04 + Pulay + GGA : 0.653635E-01 -0.692269E-01 0.217554E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : 0.537165E-03 0.337597E-04 0.572299E-01 + atom # 71 + Hellmann-Feynman : 0.107556E+00 -0.619156E-01 0.196499E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102584E-03 0.402829E-04 0.459207E-02 + Hartree pot. SCF incomplete : -0.401009E-06 0.175831E-06 0.695071E-07 + Pulay + GGA : -0.105124E+00 0.605120E-01 -0.197571E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.232910E-02 -0.136314E-02 -0.612787E-02 + atom # 72 + Hellmann-Feynman : 0.103209E+00 -0.595409E-01 0.143999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589312E-03 0.299289E-03 -0.972009E-03 + Hartree pot. SCF incomplete : 0.101092E-05 -0.520601E-06 -0.686473E-05 + Pulay + GGA : -0.979069E-01 0.564716E-01 -0.144607E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.471359E-02 -0.277061E-02 -0.617363E-01 + atom # 73 + Hellmann-Feynman : 0.137470E+00 -0.794587E-01 -0.343919E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308912E-04 -0.169589E-04 -0.123459E-03 + Hartree pot. SCF incomplete : 0.115522E-05 0.448841E-05 -0.272622E-05 + Pulay + GGA : -0.137438E+00 0.794337E-01 0.346080E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.648987E-04 -0.374778E-04 0.898436E-04 + atom # 74 + Hellmann-Feynman : 0.131491E-01 -0.796943E-01 -0.185966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152704E-04 -0.135896E-04 -0.153846E-02 + Hartree pot. SCF incomplete : -0.397671E-06 -0.416278E-07 0.246804E-06 + Pulay + GGA : -0.119654E-01 0.763569E-01 0.154267E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.119856E-02 -0.335103E-02 -0.332371E-01 + atom # 75 + Hellmann-Feynman : 0.595804E-02 -0.351360E-02 -0.650037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163507E-04 -0.831253E-05 -0.362161E-04 + Hartree pot. SCF incomplete : 0.543947E-06 0.255621E-05 0.355877E-05 + Pulay + GGA : -0.498598E-02 0.293234E-02 0.608679E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.988958E-03 -0.587017E-03 -0.413908E-01 + atom # 76 + Hellmann-Feynman : 0.211586E-02 -0.118183E-02 0.536577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106890E-04 -0.590995E-05 0.109356E-03 + Hartree pot. SCF incomplete : 0.758715E-06 0.181830E-05 0.701544E-06 + Pulay + GGA : -0.207163E-02 0.115585E-02 -0.535363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.556828E-04 -0.300731E-04 0.132459E-02 + atom # 77 + Hellmann-Feynman : -0.188901E-02 -0.348993E-01 0.494586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840385E-05 -0.640781E-06 0.203199E-03 + Hartree pot. SCF incomplete : -0.510045E-05 -0.105938E-04 0.653991E-06 + Pulay + GGA : 0.181797E-02 0.349212E-01 -0.493882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.845469E-04 0.107162E-04 0.907090E-03 + atom # 78 + Hellmann-Feynman : -0.404348E-01 0.234037E-01 -0.504264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718687E-05 0.435318E-05 -0.138976E-03 + Hartree pot. SCF incomplete : 0.171741E-05 0.186135E-05 0.343745E-06 + Pulay + GGA : 0.403459E-01 -0.233518E-01 0.504716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : -0.944202E-04 0.581410E-04 0.313010E-03 + atom # 79 + Hellmann-Feynman : 0.177212E+00 -0.102384E+00 0.666858E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114140E-05 0.293125E-05 0.355783E-03 + Hartree pot. SCF incomplete : -0.268241E-05 0.315405E-05 0.916002E-06 + Pulay + GGA : -0.175983E+00 0.101675E+00 -0.672441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.122577E-02 -0.702827E-03 -0.522656E-02 + atom # 80 + Hellmann-Feynman : -0.178076E-01 0.576041E-01 -0.512226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103206E-04 0.203925E-04 -0.247428E-03 + Hartree pot. SCF incomplete : 0.275117E-06 -0.621959E-06 0.695395E-06 + Pulay + GGA : 0.179570E-01 -0.579776E-01 0.512212E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.159991E-03 -0.353707E-03 -0.260893E-03 + atom # 81 + Hellmann-Feynman : -0.546318E-01 0.316239E-01 0.811207E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120661E-04 0.672415E-05 -0.173140E-03 + Hartree pot. SCF incomplete : -0.554150E-06 0.227925E-05 -0.870898E-06 + Pulay + GGA : 0.556740E-01 -0.322138E-01 -0.828359E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.102963E-02 -0.580825E-03 -0.188913E-02 + atom # 82 + Hellmann-Feynman : -0.460441E+01 0.265875E+01 -0.529896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106321E-01 -0.610593E-02 0.169769E-01 + Hartree pot. SCF incomplete : -0.159034E-05 0.116989E-05 -0.174065E-05 + Pulay + GGA : 0.460626E+01 -0.265984E+01 0.534549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.124879E-01 -0.719816E-02 0.635092E-01 + atom # 83 + Hellmann-Feynman : 0.205445E+00 -0.198769E+00 0.233486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216177E-03 0.717293E-05 0.203900E-02 + Hartree pot. SCF incomplete : 0.719039E-05 -0.759840E-05 -0.273264E-05 + Pulay + GGA : -0.204501E+00 0.197925E+00 -0.242786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.116745E-02 -0.844718E-03 -0.726339E-02 + atom # 84 + Hellmann-Feynman : -0.782264E+00 0.451430E+00 -0.120782E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822391E-04 -0.236601E-04 -0.474577E-02 + Hartree pot. SCF incomplete : 0.256904E-05 -0.201890E-05 0.467094E-05 + Pulay + GGA : 0.783686E+00 -0.452265E+00 0.126144E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.150602E-02 -0.859834E-03 0.488812E-01 + atom # 85 + Hellmann-Feynman : 0.146045E+00 0.844144E-01 0.195094E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314276E-03 -0.200189E-03 0.486211E-02 + Hartree pot. SCF incomplete : -0.397429E-06 0.402080E-07 0.835665E-06 + Pulay + GGA : -0.139711E+00 -0.807580E-01 -0.196224E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.602008E-02 0.345624E-02 -0.643273E-02 + atom # 86 + Hellmann-Feynman : 0.149771E+00 -0.218875E-01 0.144464E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.702587E-03 -0.200597E-03 -0.120859E-02 + Hartree pot. SCF incomplete : 0.675957E-06 0.201876E-06 -0.603814E-05 + Pulay + GGA : -0.142893E+00 0.214171E-01 -0.145082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.617618E-02 -0.670831E-03 -0.629652E-01 + atom # 87 + Hellmann-Feynman : -0.442417E-02 -0.250708E-02 -0.711383E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272034E-04 0.163350E-04 -0.911982E-04 + Hartree pot. SCF incomplete : -0.239004E-05 -0.294973E-05 -0.135132E-05 + Pulay + GGA : 0.434537E-02 0.246442E-02 0.712152E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : -0.539820E-04 -0.292822E-04 -0.155538E-04 + atom # 88 + Hellmann-Feynman : 0.754305E-01 0.283586E-01 -0.186106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195421E-04 -0.620711E-05 -0.153861E-02 + Hartree pot. SCF incomplete : -0.648497E-06 -0.291112E-06 0.647063E-06 + Pulay + GGA : -0.719906E-01 -0.277763E-01 0.154401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.345881E-02 0.575767E-03 -0.332427E-01 + atom # 89 + Hellmann-Feynman : 0.536115E-01 -0.139250E-01 -0.650526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257053E-04 0.131175E-04 -0.356643E-04 + Hartree pot. SCF incomplete : -0.190783E-06 -0.575497E-06 0.548750E-05 + Pulay + GGA : -0.518726E-01 0.131669E-01 0.611828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.176438E-02 -0.745586E-03 -0.387284E-01 + atom # 90 + Hellmann-Feynman : -0.804496E-01 -0.464735E-01 0.516375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981212E-05 0.580614E-05 0.120255E-03 + Hartree pot. SCF incomplete : 0.327853E-06 -0.274311E-06 -0.389196E-06 + Pulay + GGA : 0.806373E-01 0.465877E-01 -0.515400E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.197836E-03 0.119703E-03 0.109434E-02 + atom # 91 + Hellmann-Feynman : 0.292428E-01 0.191006E-01 0.494622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303819E-05 0.835434E-05 0.203142E-03 + Hartree pot. SCF incomplete : 0.116608E-05 0.352864E-05 0.323750E-06 + Pulay + GGA : -0.292842E-01 -0.190389E-01 -0.493923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : -0.433311E-04 0.735911E-04 0.902502E-03 + atom # 92 + Hellmann-Feynman : -0.175525E-01 -0.672457E-01 -0.485397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707505E-05 0.116065E-04 -0.122069E-03 + Hartree pot. SCF incomplete : -0.108517E-05 -0.335736E-05 0.695455E-07 + Pulay + GGA : 0.175681E-01 0.672749E-01 0.485766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.746151E-05 0.373798E-04 0.247647E-03 + atom # 93 + Hellmann-Feynman : 0.475379E-01 0.272876E-01 0.808080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703162E-05 -0.468684E-05 0.265443E-03 + Hartree pot. SCF incomplete : -0.462786E-06 0.537028E-06 0.180648E-05 + Pulay + GGA : -0.467924E-01 -0.268526E-01 -0.811209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.738065E-03 0.430852E-03 -0.286234E-02 + atom # 94 + Hellmann-Feynman : -0.588622E-01 -0.133795E-01 -0.512190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123330E-04 -0.195366E-04 -0.248093E-03 + Hartree pot. SCF incomplete : 0.892245E-06 -0.172806E-06 -0.124149E-06 + Pulay + GGA : 0.592656E-01 0.134442E-01 0.512184E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.391919E-03 0.450690E-04 -0.254260E-03 + atom # 95 + Hellmann-Feynman : -0.766055E-02 -0.323140E-01 0.175006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137046E-04 -0.232066E-06 -0.177045E-03 + Hartree pot. SCF incomplete : 0.303930E-06 -0.242457E-05 -0.625312E-06 + Pulay + GGA : 0.840251E-02 0.324401E-01 -0.175418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.755971E-03 0.123463E-03 -0.589650E-03 + atom # 96 + Hellmann-Feynman : -0.101142E+01 -0.583058E+00 -0.137164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532402E-02 -0.302786E-02 0.580239E-02 + Hartree pot. SCF incomplete : -0.569086E-06 -0.147266E-05 0.718395E-06 + Pulay + GGA : 0.102697E+01 0.591930E+00 0.137863E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.102228E-01 0.584306E-02 0.757031E-01 + atom # 97 + Hellmann-Feynman : 0.274789E+00 -0.785873E-01 0.233589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105472E-03 -0.189695E-03 0.203486E-02 + Hartree pot. SCF incomplete : -0.281934E-05 0.287563E-06 -0.203438E-05 + Pulay + GGA : -0.273550E+00 0.781796E-01 -0.242900E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.134237E-02 -0.597197E-03 -0.727804E-02 + atom # 98 + Hellmann-Feynman : -0.245825E+00 -0.328646E-01 -0.198381E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663904E-03 -0.191700E-02 -0.841966E-02 + Hartree pot. SCF incomplete : 0.152158E-05 -0.972273E-06 0.771890E-05 + Pulay + GGA : 0.246085E+00 0.344615E-01 0.204849E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : -0.401738E-03 -0.320985E-03 0.562671E-01 + atom # 99 + Hellmann-Feynman : 0.102146E+00 0.111608E+00 0.197845E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189799E-03 -0.233050E-03 0.488698E-02 + Hartree pot. SCF incomplete : -0.523019E-06 -0.346103E-06 0.613729E-06 + Pulay + GGA : -0.979780E-01 -0.106626E+00 -0.198767E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.397750E-02 0.474867E-02 -0.432982E-02 + atom # 100 + Hellmann-Feynman : 0.559500E-01 0.140715E+00 0.144461E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489474E-03 -0.568853E-03 -0.120853E-02 + Hartree pot. SCF incomplete : 0.514872E-06 0.520533E-07 -0.622897E-05 + Pulay + GGA : -0.529149E-01 -0.134522E+00 -0.145079E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.254613E-02 0.562382E-02 -0.629756E-01 + atom # 101 + Hellmann-Feynman : 0.726079E-01 -0.234408E-01 -0.939824E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127166E-04 0.207061E-04 -0.825178E-04 + Hartree pot. SCF incomplete : -0.221865E-05 -0.921871E-06 -0.150052E-05 + Pulay + GGA : -0.726102E-01 0.233862E-01 0.940815E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : -0.172423E-04 -0.347971E-04 0.150989E-04 + atom # 102 + Hellmann-Feynman : 0.623072E-01 0.510867E-01 -0.186081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429285E-05 0.201546E-04 -0.153864E-02 + Hartree pot. SCF incomplete : 0.864146E-07 -0.116273E-06 -0.700384E-07 + Pulay + GGA : -0.600464E-01 -0.484621E-01 0.154379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.226513E-02 0.264467E-02 -0.332407E-01 + atom # 103 + Hellmann-Feynman : 0.147889E-01 0.533746E-01 -0.650544E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232424E-04 0.173280E-04 -0.358649E-04 + Hartree pot. SCF incomplete : -0.167491E-05 -0.173947E-05 0.347470E-05 + Pulay + GGA : -0.145569E-01 -0.515182E-01 0.611845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.253653E-03 0.187191E-02 -0.387313E-01 + atom # 104 + Hellmann-Feynman : 0.609943E-01 -0.667865E-01 0.497273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466545E-05 0.233527E-05 0.108779E-03 + Hartree pot. SCF incomplete : -0.128121E-05 -0.423816E-06 0.727698E-06 + Pulay + GGA : -0.608563E-01 0.667992E-01 -0.496427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.132106E-03 0.146347E-04 0.954995E-03 + atom # 105 + Hellmann-Feynman : 0.312390E-01 0.157966E-01 0.494622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.517576E-05 -0.662691E-05 0.202963E-03 + Hartree pot. SCF incomplete : -0.228737E-05 -0.267488E-05 0.250362E-07 + Pulay + GGA : -0.311936E-01 -0.158567E-01 -0.493925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.483093E-04 -0.693948E-04 0.900095E-03 + atom # 106 + Hellmann-Feynman : -0.670824E-01 0.183612E-01 -0.485232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627386E-05 -0.125380E-04 -0.122008E-03 + Hartree pot. SCF incomplete : -0.776871E-07 -0.523319E-06 -0.425253E-06 + Pulay + GGA : 0.671118E-01 -0.183469E-01 0.485601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.355949E-04 0.122441E-05 0.246774E-03 + atom # 107 + Hellmann-Feynman : -0.933752E-01 0.286836E-01 0.789449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.769267E-05 -0.132377E-04 0.346540E-03 + Hartree pot. SCF incomplete : 0.542711E-05 0.242441E-05 0.279773E-05 + Pulay + GGA : 0.935630E-01 -0.268790E-01 -0.792493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : 0.185612E-03 0.179377E-02 -0.269513E-02 + atom # 108 + Hellmann-Feynman : -0.409511E-01 -0.442334E-01 -0.512169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227426E-04 -0.139433E-05 -0.248132E-03 + Hartree pot. SCF incomplete : 0.551771E-06 0.729151E-06 -0.172988E-06 + Pulay + GGA : 0.412048E-01 0.445578E-01 0.512167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.231524E-03 0.323714E-03 -0.250783E-03 + atom # 109 + Hellmann-Feynman : -0.318917E-01 0.950076E-02 0.175039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.798048E-05 0.108392E-04 -0.176738E-03 + Hartree pot. SCF incomplete : 0.171001E-06 0.139551E-05 0.149681E-05 + Pulay + GGA : 0.323639E-01 -0.890695E-02 -0.175453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.480385E-03 0.606048E-03 -0.589378E-03 + atom # 110 + Hellmann-Feynman : -0.196768E+00 -0.379444E+00 -0.145762E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196502E-02 -0.732826E-03 0.452454E-02 + Hartree pot. SCF incomplete : 0.102970E-05 -0.595487E-06 0.103202E-06 + Pulay + GGA : 0.200270E+00 0.386596E+00 0.146522E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.153875E-02 0.641810E-02 0.805285E-01 + atom # 111 + Hellmann-Feynman : 0.695655E-01 0.276866E+00 0.233533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110855E-03 0.187013E-03 0.204433E-02 + Hartree pot. SCF incomplete : 0.768631E-05 0.657019E-05 -0.189552E-05 + Pulay + GGA : -0.693104E-01 -0.275577E+00 -0.242839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.151970E-03 0.148214E-02 -0.726286E-02 + atom # 112 + Hellmann-Feynman : -0.151168E+00 -0.196722E+00 -0.198421E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200425E-02 0.395313E-03 -0.842553E-02 + Hartree pot. SCF incomplete : 0.212905E-05 0.463928E-05 0.520207E-05 + Pulay + GGA : 0.152682E+00 0.196118E+00 0.204890E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : -0.488297E-03 -0.204190E-03 0.562672E-01 + atom # 113 + Hellmann-Feynman : -0.629735E-05 0.186654E+00 0.187307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248010E-07 -0.301607E-03 0.538595E-02 + Hartree pot. SCF incomplete : -0.170514E-09 -0.100154E-05 0.219987E-05 + Pulay + GGA : 0.586647E-05 -0.180277E+00 -0.188304E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.455858E-06 0.607514E-02 -0.458252E-02 + atom # 114 + Hellmann-Feynman : 0.251931E-01 0.135398E+00 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435715E-04 -0.755947E-03 -0.197254E-02 + Hartree pot. SCF incomplete : -0.346087E-06 -0.699547E-07 -0.537961E-05 + Pulay + GGA : -0.233783E-01 -0.130186E+00 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.177087E-02 0.445613E-02 -0.676012E-01 + atom # 115 + Hellmann-Feynman : 0.530040E-06 0.202699E-01 -0.142289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897043E-08 -0.142489E-04 -0.705284E-04 + Hartree pot. SCF incomplete : 0.175724E-07 -0.644023E-06 -0.263723E-05 + Pulay + GGA : -0.768838E-06 -0.202846E-01 0.142371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.212255E-06 -0.296325E-04 0.927445E-05 + atom # 116 + Hellmann-Feynman : -0.317710E-04 0.141461E+00 -0.210076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334279E-08 0.988309E-06 -0.153954E-02 + Hartree pot. SCF incomplete : -0.617222E-08 -0.675603E-06 0.103905E-05 + Pulay + GGA : 0.308909E-04 -0.137178E+00 0.178463E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.882975E-06 0.428303E-02 -0.331516E-01 + atom # 117 + Hellmann-Feynman : 0.499509E-02 0.679467E-01 -0.673390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393039E-06 -0.171618E-05 -0.260412E-04 + Hartree pot. SCF incomplete : -0.277155E-05 -0.597708E-06 0.387065E-05 + Pulay + GGA : -0.620197E-02 -0.664400E-01 0.633700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.120926E-02 0.150438E-02 -0.397118E-01 + atom # 118 + Hellmann-Feynman : -0.108514E-04 0.758908E-01 0.567328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379083E-08 -0.997895E-05 0.936839E-04 + Hartree pot. SCF incomplete : 0.572441E-08 0.996914E-07 -0.720270E-06 + Pulay + GGA : 0.986442E-05 -0.758109E-01 -0.566355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.985029E-06 0.700404E-04 0.106596E-02 + atom # 119 + Hellmann-Feynman : -0.721616E-05 -0.330859E-02 0.450705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.979055E-08 -0.382303E-05 0.200000E-03 + Hartree pot. SCF incomplete : 0.349338E-07 -0.167632E-05 -0.115690E-06 + Pulay + GGA : 0.702795E-05 0.327579E-02 -0.449976E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.163063E-06 -0.382917E-04 0.929196E-03 + atom # 120 + Hellmann-Feynman : 0.507783E-01 0.347009E-01 -0.452975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418679E-05 -0.369478E-05 -0.120952E-03 + Hartree pot. SCF incomplete : 0.575868E-06 0.108533E-05 -0.224132E-06 + Pulay + GGA : -0.507393E-01 -0.347656E-01 0.453505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.437895E-04 -0.673683E-04 0.409515E-03 + atom # 121 + Hellmann-Feynman : 0.137621E-04 -0.108509E+00 0.703168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.715680E-10 -0.450443E-04 0.316713E-03 + Hartree pot. SCF incomplete : -0.125769E-06 0.363944E-05 0.569603E-05 + Pulay + GGA : -0.104394E-04 0.109876E+00 -0.705333E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.319688E-05 0.132579E-02 -0.184240E-02 + atom # 122 + Hellmann-Feynman : -0.129565E-04 0.204464E-01 -0.499977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.920180E-08 -0.103376E-04 -0.252244E-03 + Hartree pot. SCF incomplete : 0.176799E-07 0.345659E-06 -0.797829E-06 + Pulay + GGA : 0.126785E-04 -0.199238E-01 0.499801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.269512E-06 0.512611E-03 -0.428982E-03 + atom # 123 + Hellmann-Feynman : 0.103829E+00 0.491202E-01 0.145015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224526E-04 0.657787E-05 -0.135557E-03 + Hartree pot. SCF incomplete : 0.804336E-05 0.292753E-05 0.788528E-05 + Pulay + GGA : -0.103501E+00 -0.481011E-01 -0.145763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.358407E-03 0.102859E-02 -0.875934E-03 + atom # 124 + Hellmann-Feynman : -0.357363E-04 -0.346287E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589441E-06 0.109120E-04 0.667684E-02 + Hartree pot. SCF incomplete : 0.503859E-07 0.101196E-07 -0.341814E-05 + Pulay + GGA : 0.135716E-04 0.344588E-01 0.142138E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.227037E-04 -0.158946E-03 0.876862E-01 + atom # 125 + Hellmann-Feynman : 0.209888E-04 -0.103740E+00 0.354763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141278E-06 -0.101781E-03 0.206312E-02 + Hartree pot. SCF incomplete : -0.785020E-07 0.561405E-05 -0.178888E-05 + Pulay + GGA : -0.200776E-04 0.105230E+00 -0.361336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.691452E-06 0.139407E-02 -0.451244E-02 + atom # 126 + Hellmann-Feynman : -0.266355E-01 -0.918579E-01 -0.211146E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987545E-03 0.898050E-03 -0.696558E-02 + Hartree pot. SCF incomplete : -0.105324E-04 -0.496187E-05 0.157391E-04 + Pulay + GGA : 0.273714E-01 0.913630E-01 0.217564E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.262152E-03 0.398185E-03 0.572294E-01 + atom # 127 + Hellmann-Feynman : 0.215923E-01 0.126414E-01 0.192895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765971E-05 -0.145475E-04 0.552999E-02 + Hartree pot. SCF incomplete : 0.158315E-06 0.269006E-06 0.270011E-05 + Pulay + GGA : -0.207588E-01 -0.121627E-01 -0.193559E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.841274E-03 0.464446E-03 -0.110800E-02 + atom # 128 + Hellmann-Feynman : 0.181865E-04 0.240336E+00 0.141890E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123860E-07 -0.225066E-03 -0.348579E-02 + Hartree pot. SCF incomplete : -0.300846E-08 0.144809E-05 -0.248151E-05 + Pulay + GGA : -0.182969E-04 -0.232754E+00 -0.142589E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.125877E-06 0.735878E-02 -0.733712E-01 + atom # 129 + Hellmann-Feynman : -0.177047E+00 -0.102242E+00 -0.141645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287297E-04 -0.158007E-04 -0.628363E-04 + Hartree pot. SCF incomplete : 0.218437E-06 -0.829587E-06 -0.114757E-05 + Pulay + GGA : 0.177019E+00 0.102227E+00 0.141884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.564256E-04 -0.313977E-04 0.174962E-03 + atom # 130 + Hellmann-Feynman : 0.480134E-01 0.532954E-01 -0.158508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410917E-05 0.454455E-05 -0.153468E-02 + Hartree pot. SCF incomplete : -0.452804E-06 -0.471977E-06 0.140414E-05 + Pulay + GGA : -0.457614E-01 -0.520653E-01 0.131636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.224744E-02 0.123414E-02 -0.284045E-01 + atom # 131 + Hellmann-Feynman : 0.129311E-04 -0.356434E-01 -0.728555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914402E-08 0.268363E-05 -0.369716E-04 + Hartree pot. SCF incomplete : 0.112172E-07 0.471912E-06 0.508040E-05 + Pulay + GGA : -0.119719E-04 0.359215E-01 0.690814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.961251E-06 0.281256E-03 -0.377736E-01 + atom # 132 + Hellmann-Feynman : -0.780658E-01 -0.450020E-01 0.517521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120535E-04 -0.675903E-05 0.108978E-03 + Hartree pot. SCF incomplete : 0.191657E-05 0.308058E-06 0.148061E-05 + Pulay + GGA : 0.779721E-01 0.449641E-01 -0.516957E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.103783E-03 -0.443846E-04 0.674399E-03 + atom # 133 + Hellmann-Feynman : 0.707440E-02 0.362476E-02 0.459979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361237E-05 0.545803E-05 0.204664E-03 + Hartree pot. SCF incomplete : -0.110872E-04 0.166932E-06 0.954869E-06 + Pulay + GGA : -0.705895E-02 -0.369376E-02 -0.459282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : 0.797085E-05 -0.633753E-04 0.902124E-03 + atom # 134 + Hellmann-Feynman : 0.533746E-05 -0.120986E+00 -0.432941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.367618E-09 0.536689E-05 -0.113810E-03 + Hartree pot. SCF incomplete : -0.499658E-07 0.870847E-06 0.249774E-05 + Pulay + GGA : -0.642280E-05 0.120810E+00 0.433317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.113568E-05 -0.169535E-03 0.264425E-03 + atom # 135 + Hellmann-Feynman : -0.167713E-01 -0.969125E-02 0.659757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185142E-04 -0.940279E-05 0.319198E-03 + Hartree pot. SCF incomplete : 0.109378E-04 0.530098E-05 -0.530640E-05 + Pulay + GGA : 0.169222E-01 0.978704E-02 -0.661686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.143273E-03 0.916870E-04 -0.161455E-02 + atom # 136 + Hellmann-Feynman : -0.748782E-01 0.595929E-01 -0.535298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801936E-06 0.121855E-04 -0.265600E-03 + Hartree pot. SCF incomplete : 0.139892E-05 0.676992E-07 -0.284933E-05 + Pulay + GGA : 0.745220E-01 -0.592360E-01 0.535360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.353979E-03 0.369160E-03 -0.206536E-03 + atom # 137 + Hellmann-Feynman : 0.246608E-04 -0.176774E+00 0.182031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646678E-08 -0.216406E-04 -0.153750E-03 + Hartree pot. SCF incomplete : 0.217014E-07 -0.347101E-06 0.186903E-05 + Pulay + GGA : -0.249888E-04 0.177201E+00 -0.183018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.299819E-06 0.404543E-03 -0.113929E-02 + atom # 138 + Hellmann-Feynman : -0.973348E-02 -0.579062E-02 -0.143407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113041E-03 0.106059E-03 0.551205E-02 + Hartree pot. SCF incomplete : -0.538291E-05 -0.209039E-05 -0.864283E-05 + Pulay + GGA : 0.947752E-02 0.564715E-02 0.144237E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : -0.148294E-03 -0.394920E-04 0.884353E-01 + atom # 139 + Hellmann-Feynman : 0.392947E-01 -0.911098E-01 0.243400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484908E-04 -0.720806E-04 0.206425E-02 + Hartree pot. SCF incomplete : 0.985611E-05 0.108638E-06 -0.247754E-05 + Pulay + GGA : -0.395933E-01 0.917563E-01 -0.248908E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.240188E-03 0.574506E-03 -0.344628E-02 + atom # 140 + Hellmann-Feynman : 0.622704E-04 -0.549389E-01 -0.186306E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.680617E-06 0.229695E-04 -0.646130E-02 + Hartree pot. SCF incomplete : 0.964345E-07 -0.280426E-05 0.444843E-05 + Pulay + GGA : -0.203572E-04 0.551575E-01 0.192690E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.426902E-04 0.238773E-03 0.573906E-01 + atom # 141 + Hellmann-Feynman : 0.161504E+00 -0.930588E-01 0.187314E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245195E-03 0.122527E-03 0.538589E-02 + Hartree pot. SCF incomplete : -0.115004E-05 0.280498E-06 0.242144E-05 + Pulay + GGA : -0.155977E+00 0.898689E-01 -0.188311E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.528054E-02 -0.306711E-02 -0.457822E-02 + atom # 142 + Hellmann-Feynman : 0.207784E+00 -0.119860E+00 0.141887E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159669E-03 0.508826E-04 -0.348658E-02 + Hartree pot. SCF incomplete : 0.113904E-05 -0.576513E-06 -0.232128E-05 + Pulay + GGA : -0.201227E+00 0.116065E+00 -0.142586E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.639852E-02 -0.374484E-02 -0.733860E-01 + atom # 143 + Hellmann-Feynman : 0.176568E-01 -0.102183E-01 -0.142324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130635E-04 0.855508E-05 -0.705088E-04 + Hartree pot. SCF incomplete : -0.211767E-06 0.154822E-06 -0.582665E-06 + Pulay + GGA : -0.176716E-01 0.102269E-01 0.142404E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.280239E-04 0.172566E-04 0.983117E-05 + atom # 144 + Hellmann-Feynman : 0.701968E-01 0.150153E-01 -0.158529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177085E-05 -0.554794E-05 -0.153459E-02 + Hartree pot. SCF incomplete : -0.710226E-06 -0.265134E-06 0.651623E-06 + Pulay + GGA : -0.679638E-01 -0.137383E-01 0.131658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.223404E-02 0.127123E-02 -0.284052E-01 + atom # 145 + Hellmann-Feynman : -0.309973E-01 0.178985E-01 -0.728596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137192E-05 0.407108E-06 -0.368602E-04 + Hartree pot. SCF incomplete : 0.224305E-05 0.522470E-06 0.420888E-05 + Pulay + GGA : 0.312525E-01 -0.180682E-01 0.690855E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.258833E-03 -0.168750E-03 -0.377736E-01 + atom # 146 + Hellmann-Feynman : 0.658122E-01 -0.379168E-01 0.567367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823230E-05 0.472594E-05 0.941207E-04 + Hartree pot. SCF incomplete : 0.163349E-05 0.143296E-05 0.744582E-06 + Pulay + GGA : -0.657631E-01 0.378924E-01 -0.566391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.424634E-04 -0.182798E-04 0.107041E-02 + atom # 147 + Hellmann-Feynman : 0.667094E-02 0.446799E-02 0.460027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.633525E-05 0.917230E-06 0.204584E-03 + Hartree pot. SCF incomplete : -0.268241E-05 -0.248551E-05 0.547630E-06 + Pulay + GGA : -0.673429E-02 -0.441699E-02 -0.459327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.596940E-04 0.494365E-04 0.905511E-03 + atom # 148 + Hellmann-Feynman : -0.104886E+00 0.606129E-01 -0.432983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488485E-05 -0.300787E-05 -0.113436E-03 + Hartree pot. SCF incomplete : 0.203137E-05 0.126709E-05 0.191854E-05 + Pulay + GGA : 0.104723E+00 -0.605126E-01 0.433361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.156611E-03 0.985100E-04 0.266752E-03 + atom # 149 + Hellmann-Feynman : -0.939344E-01 0.542759E-01 0.703292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408349E-04 0.232033E-04 0.314990E-03 + Hartree pot. SCF incomplete : -0.808858E-06 -0.383569E-05 0.303113E-05 + Pulay + GGA : 0.951192E-01 -0.549249E-01 -0.705451E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.114310E-02 -0.629546E-03 -0.184112E-02 + atom # 150 + Hellmann-Feynman : 0.141227E-01 -0.944524E-01 -0.535342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113652E-04 -0.604998E-05 -0.266429E-03 + Hartree pot. SCF incomplete : 0.702722E-06 0.162412E-05 -0.238966E-05 + Pulay + GGA : -0.140146E-01 0.939886E-01 0.535407E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.120179E-03 -0.468230E-03 -0.204310E-03 + atom # 151 + Hellmann-Feynman : -0.153126E+00 0.886318E-01 0.182047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181938E-04 0.992059E-05 -0.153857E-03 + Hartree pot. SCF incomplete : -0.221295E-05 0.633690E-06 -0.247098E-07 + Pulay + GGA : 0.153483E+00 -0.888220E-01 -0.183026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.336305E-03 -0.179585E-03 -0.113381E-02 + atom # 152 + Hellmann-Feynman : -0.297151E-01 0.170524E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261586E-04 0.533012E-04 0.667354E-02 + Hartree pot. SCF incomplete : -0.503337E-06 -0.667312E-06 -0.234231E-05 + Pulay + GGA : 0.295290E-01 -0.169724E-01 0.142138E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.212801E-03 0.132614E-03 0.877307E-01 + atom # 153 + Hellmann-Feynman : -0.592165E-01 0.795433E-01 0.243487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397722E-04 0.797288E-04 0.206430E-02 + Hartree pot. SCF incomplete : -0.363064E-05 -0.947411E-06 -0.180141E-05 + Pulay + GGA : 0.596292E-01 -0.800940E-01 -0.249001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.369377E-03 -0.471927E-03 -0.345146E-02 + atom # 154 + Hellmann-Feynman : -0.474263E-01 0.272479E-01 -0.186312E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.846122E-05 0.116270E-04 -0.645984E-02 + Hartree pot. SCF incomplete : -0.497739E-05 -0.218173E-05 0.650169E-05 + Pulay + GGA : 0.477005E-01 -0.273967E-01 0.192695E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.277596E-03 -0.139289E-03 0.573852E-01 + atom # 155 + Hellmann-Feynman : 0.147611E+00 0.329378E-01 0.197832E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280283E-03 -0.761676E-04 0.488739E-02 + Hartree pot. SCF incomplete : -0.391745E-06 -0.472722E-06 0.513350E-06 + Pulay + GGA : -0.141211E+00 -0.318207E-01 -0.198754E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.611897E-02 0.104051E-02 -0.433180E-02 + atom # 156 + Hellmann-Feynman : 0.129794E+00 -0.459311E-01 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641064E-03 0.278735E-03 -0.197342E-02 + Hartree pot. SCF incomplete : 0.245027E-07 0.218601E-07 -0.609293E-05 + Pulay + GGA : -0.124376E+00 0.448873E-01 -0.144359E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.477696E-02 -0.765068E-03 -0.676027E-01 + atom # 157 + Hellmann-Feynman : 0.159573E-01 0.746592E-01 -0.938917E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110157E-04 -0.203759E-04 -0.825365E-04 + Hartree pot. SCF incomplete : 0.852631E-06 0.297870E-05 -0.137619E-05 + Pulay + GGA : -0.160114E-01 -0.746367E-01 0.939956E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : -0.422419E-04 0.504553E-05 0.200242E-04 + atom # 158 + Hellmann-Feynman : 0.122408E+00 -0.707862E-01 -0.210117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753468E-06 -0.241169E-06 -0.153940E-02 + Hartree pot. SCF incomplete : -0.139521E-05 0.291977E-07 0.824570E-06 + Pulay + GGA : -0.118662E+00 0.685810E-01 0.178506E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.374513E-02 -0.220534E-02 -0.331496E-01 + atom # 159 + Hellmann-Feynman : 0.614027E-01 -0.296758E-01 -0.673413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218594E-05 0.293718E-05 -0.258003E-04 + Hartree pot. SCF incomplete : 0.140992E-07 0.594995E-06 0.570644E-05 + Pulay + GGA : -0.606835E-01 0.278466E-01 0.633721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.716987E-03 -0.182563E-02 -0.397120E-01 + atom # 160 + Hellmann-Feynman : -0.274210E-01 0.864287E-01 0.497348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209102E-06 -0.533868E-05 0.108951E-03 + Hartree pot. SCF incomplete : 0.361542E-06 0.520982E-06 -0.770456E-06 + Pulay + GGA : 0.274865E-01 -0.863049E-01 -0.496490E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.656359E-04 0.119029E-03 0.966643E-03 + atom # 161 + Hellmann-Feynman : -0.287930E-02 0.165807E-02 0.450721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320154E-05 0.223259E-05 0.199800E-03 + Hartree pot. SCF incomplete : -0.410404E-05 -0.756003E-05 0.104976E-05 + Pulay + GGA : 0.283957E-02 -0.161926E-02 -0.449988E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : -0.470350E-04 0.334811E-04 0.933663E-03 + atom # 162 + Hellmann-Feynman : 0.555759E-01 0.266747E-01 -0.453043E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.721218E-06 0.534333E-05 -0.120646E-03 + Hartree pot. SCF incomplete : 0.229320E-05 0.281548E-05 0.697610E-06 + Pulay + GGA : -0.556286E-01 -0.266010E-01 0.453574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : -0.510442E-04 0.818600E-04 0.411469E-03 + atom # 163 + Hellmann-Feynman : -0.217072E-01 -0.953586E-01 0.789594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185694E-04 0.141155E-05 0.342864E-03 + Hartree pot. SCF incomplete : 0.138680E-06 0.977558E-06 0.823004E-07 + Pulay + GGA : 0.233647E-01 0.946347E-01 -0.792631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.163901E-02 -0.721531E-03 -0.269430E-02 + atom # 164 + Hellmann-Feynman : 0.177930E-01 -0.102781E-01 -0.499960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843697E-05 0.445260E-05 -0.252414E-03 + Hartree pot. SCF incomplete : 0.433743E-06 -0.186875E-06 0.268894E-06 + Pulay + GGA : -0.173572E-01 0.100341E-01 0.499788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.427765E-03 -0.239767E-03 -0.424769E-03 + atom # 165 + Hellmann-Feynman : 0.947266E-01 0.653800E-01 0.145012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162494E-04 0.155218E-04 -0.137028E-03 + Hartree pot. SCF incomplete : 0.111397E-05 0.214987E-05 -0.962171E-06 + Pulay + GGA : -0.936847E-01 -0.655834E-01 -0.145745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.105926E-02 -0.185632E-03 -0.870525E-03 + atom # 166 + Hellmann-Feynman : -0.426649E+00 0.194361E-01 -0.145751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160129E-02 -0.130265E-02 0.451684E-02 + Hartree pot. SCF incomplete : -0.120416E-05 0.957354E-06 0.130586E-05 + Pulay + GGA : 0.434397E+00 -0.199016E-01 0.146512E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.614577E-02 -0.176716E-02 0.806587E-01 + atom # 167 + Hellmann-Feynman : -0.898049E-01 0.518032E-01 0.354933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.872154E-04 0.502857E-04 0.205966E-02 + Hartree pot. SCF incomplete : 0.350939E-06 -0.541024E-05 -0.239864E-05 + Pulay + GGA : 0.910772E-01 -0.525226E-01 -0.361534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : 0.118535E-02 -0.674559E-03 -0.454376E-02 + atom # 168 + Hellmann-Feynman : -0.927189E-01 0.226382E-01 -0.211132E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272183E-03 -0.127504E-02 -0.696122E-02 + Hartree pot. SCF incomplete : -0.476462E-07 -0.637714E-06 0.681115E-05 + Pulay + GGA : 0.927095E-01 -0.218115E-01 0.217549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : 0.262736E-03 -0.449025E-03 0.572134E-01 + atom # 169 + Hellmann-Feynman : 0.816406E-01 -0.207820E-01 0.190771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287822E-03 -0.259487E-03 0.523152E-02 + Hartree pot. SCF incomplete : -0.309858E-06 0.273074E-06 0.145428E-05 + Pulay + GGA : -0.778403E-01 0.209098E-01 -0.191790E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.351211E-02 -0.131405E-03 -0.495590E-02 + atom # 170 + Hellmann-Feynman : 0.161703E+00 0.347768E-02 0.142161E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351606E-03 -0.739545E-04 -0.271708E-02 + Hartree pot. SCF incomplete : 0.100662E-05 -0.378986E-06 -0.375849E-05 + Pulay + GGA : -0.156292E+00 -0.275167E-02 -0.142874E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.505984E-02 0.651680E-03 -0.739728E-01 + atom # 171 + Hellmann-Feynman : 0.230154E-02 -0.644385E-01 -0.188508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128890E-05 0.136203E-04 -0.831384E-04 + Hartree pot. SCF incomplete : -0.189638E-05 -0.172485E-05 -0.787013E-06 + Pulay + GGA : -0.237526E-02 0.644057E-01 0.188469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.769019E-04 -0.208778E-04 -0.123294E-03 + atom # 172 + Hellmann-Feynman : 0.561307E-01 -0.189594E-02 -0.209091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251579E-04 0.169135E-04 -0.152213E-02 + Hartree pot. SCF incomplete : -0.449327E-06 0.755795E-06 0.107949E-05 + Pulay + GGA : -0.543970E-01 0.243414E-02 0.178781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.175847E-02 0.555877E-03 -0.318302E-01 + atom # 173 + Hellmann-Feynman : 0.144480E-03 -0.319571E-01 -0.640952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207221E-05 0.887185E-06 -0.355320E-04 + Hartree pot. SCF incomplete : -0.947527E-07 -0.265506E-05 0.352257E-05 + Pulay + GGA : -0.201672E-03 0.307054E-01 0.604957E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.552145E-04 -0.125342E-02 -0.360269E-01 + atom # 174 + Hellmann-Feynman : 0.540100E-02 -0.508642E-01 0.433875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.576957E-05 0.578274E-05 0.116685E-03 + Hartree pot. SCF incomplete : -0.573062E-06 -0.279162E-05 0.160007E-05 + Pulay + GGA : -0.519016E-02 0.509928E-01 -0.433059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.204498E-03 0.131601E-03 0.934870E-03 + atom # 175 + Hellmann-Feynman : -0.125542E-01 -0.854246E-02 0.448707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115874E-04 0.119595E-04 0.171368E-03 + Hartree pot. SCF incomplete : -0.165208E-05 -0.318102E-05 0.140213E-05 + Pulay + GGA : 0.124359E-01 0.850219E-02 -0.448248E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : -0.131511E-03 -0.314966E-04 0.632642E-03 + atom # 176 + Hellmann-Feynman : -0.585055E-01 -0.312856E-01 -0.414999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171102E-05 -0.209209E-05 -0.120114E-03 + Hartree pot. SCF incomplete : -0.131984E-05 -0.552212E-05 0.161878E-05 + Pulay + GGA : 0.585136E-01 0.313423E-01 0.415046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.503706E-05 0.491213E-04 -0.712733E-04 + atom # 177 + Hellmann-Feynman : -0.739889E-01 -0.114199E-01 0.765658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180120E-04 -0.157664E-04 0.247989E-03 + Hartree pot. SCF incomplete : 0.513719E-06 0.896341E-06 0.203116E-05 + Pulay + GGA : 0.738484E-01 0.114834E-01 -0.765335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.121921E-03 0.485892E-04 0.573554E-03 + atom # 178 + Hellmann-Feynman : 0.542286E-01 -0.209580E-01 -0.487763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758101E-05 0.651437E-06 -0.228937E-03 + Hartree pot. SCF incomplete : 0.118174E-06 0.111802E-06 0.573655E-06 + Pulay + GGA : -0.538425E-01 0.210920E-01 0.488040E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.378589E-03 0.134762E-03 0.489915E-04 + atom # 179 + Hellmann-Feynman : -0.273130E-01 -0.163954E-01 0.215813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426292E-05 -0.207666E-04 -0.156550E-03 + Hartree pot. SCF incomplete : 0.930541E-07 -0.724002E-06 -0.122896E-06 + Pulay + GGA : 0.273515E-01 0.167044E-01 -0.214736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.428610E-04 0.287478E-03 0.920539E-03 + atom # 180 + Hellmann-Feynman : -0.122768E+00 -0.626644E-01 -0.142055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117048E-03 -0.158787E-02 0.912832E-02 + Hartree pot. SCF incomplete : -0.423075E-06 -0.142338E-05 0.109810E-05 + Pulay + GGA : 0.122172E+00 0.637554E-01 0.142842E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : -0.712828E-03 -0.498376E-03 0.878447E-01 + atom # 181 + Hellmann-Feynman : -0.203191E+00 0.556939E-02 0.271156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178479E-04 0.156386E-04 0.185315E-02 + Hartree pot. SCF incomplete : 0.340247E-05 0.140373E-06 -0.259334E-05 + Pulay + GGA : 0.203196E+00 -0.565081E-02 -0.275196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : 0.266242E-04 -0.656404E-04 -0.218922E-02 + atom # 182 + Hellmann-Feynman : 0.213529E-01 -0.118374E-01 -0.189623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118353E-03 -0.892129E-03 -0.661729E-02 + Hartree pot. SCF incomplete : 0.178629E-05 -0.253182E-05 0.800978E-05 + Pulay + GGA : -0.217842E-01 0.132159E-01 0.196233E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.547775E-03 0.483745E-03 0.594840E-01 + atom # 183 + Hellmann-Feynman : 0.227110E-01 0.812955E-01 0.190773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352547E-03 -0.147777E-03 0.523114E-02 + Hartree pot. SCF incomplete : -0.341009E-06 -0.541822E-06 0.162837E-05 + Pulay + GGA : -0.206996E-01 -0.780684E-01 -0.191792E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.165849E-02 0.307885E-02 -0.495682E-02 + atom # 184 + Hellmann-Feynman : 0.804258E-01 0.465067E-01 0.144443E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427209E-03 -0.287069E-03 -0.226916E-02 + Hartree pot. SCF incomplete : 0.330757E-06 -0.236746E-06 -0.483036E-05 + Pulay + GGA : -0.764571E-01 -0.442133E-01 -0.145056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.354181E-02 0.200609E-02 -0.635235E-01 + atom # 185 + Hellmann-Feynman : -0.546996E-01 0.341976E-01 -0.188622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104901E-04 -0.685107E-05 -0.831424E-04 + Hartree pot. SCF incomplete : 0.948121E-06 0.216698E-05 0.112542E-05 + Pulay + GGA : 0.546290E-01 -0.342464E-01 0.188578E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : -0.592063E-04 -0.534646E-04 -0.125910E-03 + atom # 186 + Hellmann-Feynman : 0.121795E-01 0.693983E-02 -0.160202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270507E-04 0.157323E-04 -0.152646E-02 + Hartree pot. SCF incomplete : -0.330893E-07 0.314237E-06 -0.110242E-07 + Pulay + GGA : -0.116646E-01 -0.668788E-02 0.132857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.541844E-03 0.267998E-03 -0.288721E-01 + atom # 187 + Hellmann-Feynman : -0.310440E-01 -0.179835E-01 -0.649121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.931478E-05 -0.428086E-05 -0.369596E-04 + Hartree pot. SCF incomplete : -0.142916E-05 -0.733279E-06 0.381605E-05 + Pulay + GGA : 0.304024E-01 0.175897E-01 0.609428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.652272E-03 -0.398834E-03 -0.397256E-01 + atom # 188 + Hellmann-Feynman : -0.413310E-01 0.301810E-01 0.433866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217378E-05 -0.826611E-05 0.117077E-03 + Hartree pot. SCF incomplete : -0.721156E-06 0.168340E-06 0.299491E-06 + Pulay + GGA : 0.415405E-01 -0.300493E-01 -0.433057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.210882E-03 0.123622E-03 0.926413E-03 + atom # 189 + Hellmann-Feynman : -0.315187E-01 -0.182654E-01 0.510347E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116185E-04 -0.674385E-05 0.193438E-03 + Hartree pot. SCF incomplete : 0.364170E-05 0.756396E-05 0.270864E-06 + Pulay + GGA : 0.314646E-01 0.182342E-01 -0.509819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : -0.620644E-04 -0.303578E-04 0.721673E-03 + atom # 190 + Hellmann-Feynman : 0.871476E-02 0.489260E-02 -0.391122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159126E-04 -0.959906E-05 -0.109953E-03 + Hartree pot. SCF incomplete : 0.103875E-05 0.393291E-05 -0.201933E-05 + Pulay + GGA : -0.859439E-02 -0.481756E-02 0.391196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.105501E-03 0.693806E-04 -0.378347E-04 + atom # 191 + Hellmann-Feynman : -0.468622E-01 -0.583820E-01 0.765669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.582575E-05 0.248703E-04 0.248573E-03 + Hartree pot. SCF incomplete : 0.141155E-06 -0.106915E-04 -0.638052E-05 + Pulay + GGA : 0.468382E-01 0.582425E-01 -0.765348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.297028E-04 -0.125359E-03 0.563071E-03 + atom # 192 + Hellmann-Feynman : 0.100243E-01 0.571210E-02 -0.505287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114128E-04 0.595468E-05 -0.226142E-03 + Hartree pot. SCF incomplete : 0.437312E-06 -0.680282E-07 0.969414E-07 + Pulay + GGA : -0.963103E-02 -0.548295E-02 0.505664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.405091E-03 0.235029E-03 0.151210E-03 + atom # 193 + Hellmann-Feynman : -0.369459E-01 -0.213794E-01 0.132234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107894E-04 -0.664344E-05 -0.193994E-03 + Hartree pot. SCF incomplete : 0.317318E-06 0.151826E-05 0.781853E-06 + Pulay + GGA : 0.369761E-01 0.214054E-01 -0.131250E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.198020E-04 0.208893E-04 0.790488E-03 + atom # 194 + Hellmann-Feynman : -0.115774E+00 -0.752310E-01 -0.142052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146940E-02 0.753200E-03 0.912639E-02 + Hartree pot. SCF incomplete : -0.457787E-06 0.458278E-05 -0.993861E-05 + Pulay + GGA : 0.116424E+00 0.742369E-01 0.142839E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.819625E-03 -0.236330E-03 0.878080E-01 + atom # 195 + Hellmann-Feynman : -0.158571E+00 -0.917294E-01 0.216797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248237E-03 0.143777E-03 0.175104E-02 + Hartree pot. SCF incomplete : 0.815416E-06 0.543322E-05 -0.248409E-05 + Pulay + GGA : 0.157643E+00 0.912018E-01 -0.220584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.678936E-03 -0.378469E-03 -0.203797E-02 + atom # 196 + Hellmann-Feynman : -0.397390E-01 -0.233885E-01 -0.184073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117115E-02 -0.653518E-03 -0.746764E-02 + Hartree pot. SCF incomplete : -0.133993E-05 0.371222E-05 0.648271E-05 + Pulay + GGA : 0.401394E-01 0.235606E-01 0.190762E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.772181E-03 -0.477738E-03 0.594250E-01 + atom # 197 + Hellmann-Feynman : -0.150303E-02 0.183779E-01 0.191810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220237E-03 -0.454658E-04 0.532523E-02 + Hartree pot. SCF incomplete : 0.448709E-06 -0.362853E-06 0.240197E-05 + Pulay + GGA : 0.188884E-02 -0.182688E-01 -0.192668E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.166017E-03 0.632083E-04 -0.325659E-02 + atom # 198 + Hellmann-Feynman : 0.837907E-01 0.138443E+00 0.142157E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204322E-03 -0.329229E-03 -0.271702E-02 + Hartree pot. SCF incomplete : 0.752821E-06 0.956096E-06 -0.332884E-05 + Pulay + GGA : -0.804584E-01 -0.134118E+00 -0.142870E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.312873E-02 0.399605E-02 -0.739871E-01 + atom # 199 + Hellmann-Feynman : -0.602295E-01 -0.219167E-01 -0.135019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.874531E-05 0.579798E-05 -0.631420E-04 + Hartree pot. SCF incomplete : 0.174355E-05 0.141924E-05 0.125974E-05 + Pulay + GGA : 0.601427E-01 0.218953E-01 0.135070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.938472E-04 -0.142006E-04 -0.112536E-04 + atom # 200 + Hellmann-Feynman : 0.263951E-01 0.496483E-01 -0.208938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270375E-04 0.134652E-04 -0.152222E-02 + Hartree pot. SCF incomplete : 0.384306E-06 -0.265644E-06 0.640783E-06 + Pulay + GGA : -0.250278E-01 -0.484777E-01 0.178631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.139465E-02 0.118385E-02 -0.318281E-01 + atom # 201 + Hellmann-Feynman : -0.275895E-01 0.160897E-01 -0.640915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985538E-06 0.289230E-05 -0.355112E-04 + Hartree pot. SCF incomplete : 0.365542E-05 0.305339E-05 0.124099E-04 + Pulay + GGA : 0.264880E-01 -0.155477E-01 0.604909E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.109691E-02 0.547907E-03 -0.360290E-01 + atom # 202 + Hellmann-Feynman : -0.312880E-01 0.181560E-01 0.536783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421404E-05 0.185212E-04 0.867377E-04 + Hartree pot. SCF incomplete : 0.174612E-07 0.287600E-06 -0.728259E-06 + Pulay + GGA : 0.315455E-01 -0.180992E-01 -0.535860E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.261779E-03 0.756231E-04 0.100873E-02 + atom # 203 + Hellmann-Feynman : -0.137170E-01 -0.655753E-02 0.448650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405073E-05 -0.157446E-04 0.170906E-03 + Hartree pot. SCF incomplete : 0.326154E-05 0.229745E-05 0.124286E-05 + Pulay + GGA : 0.136146E-01 0.648351E-02 -0.448189E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : -0.951057E-04 -0.874652E-04 0.633171E-03 + atom # 204 + Hellmann-Feynman : -0.562772E-01 -0.348960E-01 -0.414895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258810E-05 -0.941707E-06 -0.120157E-03 + Hartree pot. SCF incomplete : -0.117593E-04 -0.598059E-05 0.881779E-05 + Pulay + GGA : 0.563310E-01 0.348953E-01 0.414933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.395114E-04 -0.755900E-05 -0.733218E-04 + atom # 205 + Hellmann-Feynman : -0.685286E-01 -0.103910E+00 0.601052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600530E-05 -0.175804E-05 0.267007E-03 + Hartree pot. SCF incomplete : 0.400322E-05 0.739765E-06 0.206736E-05 + Pulay + GGA : 0.689289E-01 0.104101E+00 -0.601170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.398321E-03 0.189316E-03 0.151038E-03 + atom # 206 + Hellmann-Feynman : 0.894142E-02 0.573537E-01 -0.487784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256988E-05 -0.806418E-05 -0.228814E-03 + Hartree pot. SCF incomplete : -0.931284E-06 -0.117656E-05 -0.227844E-05 + Pulay + GGA : -0.863496E-02 -0.570665E-01 0.488063E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.302956E-03 0.277952E-03 0.481932E-04 + atom # 207 + Hellmann-Feynman : -0.279059E-01 -0.152932E-01 0.215805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161385E-04 0.132390E-04 -0.156084E-03 + Hartree pot. SCF incomplete : -0.352064E-06 0.981055E-06 0.477503E-05 + Pulay + GGA : 0.281866E-01 0.151850E-01 -0.214743E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.264178E-03 -0.940272E-04 0.911079E-03 + atom # 208 + Hellmann-Feynman : -0.249309E-01 -0.110329E+00 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.625152E-04 -0.159562E-04 0.643886E-02 + Hartree pot. SCF incomplete : 0.802748E-06 0.329489E-06 -0.515027E-05 + Pulay + GGA : 0.244976E-01 0.109894E+00 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.369977E-03 -0.450686E-03 0.881990E-01 + atom # 209 + Hellmann-Feynman : -0.967941E-01 -0.178819E+00 0.270932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208448E-04 0.785965E-05 0.185072E-02 + Hartree pot. SCF incomplete : 0.396135E-05 0.156040E-05 -0.352731E-05 + Pulay + GGA : 0.967033E-01 0.178897E+00 -0.274953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.659958E-04 0.866410E-04 -0.217392E-02 + atom # 210 + Hellmann-Feynman : 0.592717E-03 0.240467E-01 -0.189605E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849942E-03 0.365424E-03 -0.662350E-02 + Hartree pot. SCF incomplete : 0.995870E-07 0.284055E-06 0.698243E-05 + Pulay + GGA : 0.401276E-03 -0.251638E-01 0.196218E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : 0.144150E-03 -0.751456E-03 0.595094E-01 + atom # 211 + Hellmann-Feynman : -0.215924E-01 0.126685E-01 0.192895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.773055E-05 -0.145142E-04 0.553004E-02 + Hartree pot. SCF incomplete : -0.176036E-06 0.240846E-06 0.269145E-05 + Pulay + GGA : 0.207599E-01 -0.121890E-01 -0.193559E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.840347E-03 0.465293E-03 -0.110799E-02 + atom # 212 + Hellmann-Feynman : -0.471631E-01 0.273548E-01 0.142761E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202486E-03 -0.157713E-03 -0.298912E-02 + Hartree pot. SCF incomplete : 0.241497E-06 0.490253E-07 -0.303867E-05 + Pulay + GGA : 0.455402E-01 -0.264191E-01 -0.143435E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.142018E-02 0.777981E-03 -0.704498E-01 + atom # 213 + Hellmann-Feynman : 0.177047E+00 -0.102281E+00 -0.141661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287423E-04 -0.158079E-04 -0.628294E-04 + Hartree pot. SCF incomplete : -0.108139E-06 -0.871564E-06 -0.114121E-05 + Pulay + GGA : -0.177020E+00 0.102266E+00 0.141899E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.551046E-04 -0.315658E-04 0.173845E-03 + atom # 214 + Hellmann-Feynman : -0.480232E-01 0.533212E-01 -0.158498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.410838E-05 0.454137E-05 -0.153468E-02 + Hartree pot. SCF incomplete : 0.442774E-06 -0.469216E-06 0.138518E-05 + Pulay + GGA : 0.457689E-01 -0.520913E-01 0.131627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.224975E-02 0.123401E-02 -0.284045E-01 + atom # 215 + Hellmann-Feynman : -0.111962E-01 0.648826E-02 -0.764202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328952E-05 -0.829326E-06 -0.908501E-05 + Hartree pot. SCF incomplete : 0.855919E-07 -0.201007E-06 0.608851E-05 + Pulay + GGA : 0.100604E-01 -0.584983E-02 0.723002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.113249E-02 0.637398E-03 -0.412030E-01 + atom # 216 + Hellmann-Feynman : 0.780846E-01 -0.450157E-01 0.517537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120517E-04 -0.677600E-05 0.108994E-03 + Hartree pot. SCF incomplete : -0.192871E-05 0.325769E-06 0.151330E-05 + Pulay + GGA : -0.779919E-01 0.449779E-01 -0.516974E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.102797E-03 -0.442329E-04 0.673664E-03 + atom # 217 + Hellmann-Feynman : -0.705746E-02 0.362487E-02 0.459994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361098E-05 0.546142E-05 0.204668E-03 + Hartree pot. SCF incomplete : 0.110800E-04 0.169403E-06 0.890638E-06 + Pulay + GGA : 0.704074E-02 -0.369381E-02 -0.459296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : -0.925062E-05 -0.633016E-04 0.903375E-03 + atom # 218 + Hellmann-Feynman : -0.986870E-01 0.570349E-01 -0.465762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111932E-04 -0.646472E-05 -0.117157E-03 + Hartree pot. SCF incomplete : 0.231223E-05 -0.121708E-05 -0.137528E-05 + Pulay + GGA : 0.986809E-01 -0.570208E-01 0.466024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.740602E-05 0.642581E-05 0.143966E-03 + atom # 219 + Hellmann-Feynman : 0.167520E-01 -0.969355E-02 0.659774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185244E-04 -0.940077E-05 0.319095E-03 + Hartree pot. SCF incomplete : -0.109272E-04 0.524102E-05 -0.527614E-05 + Pulay + GGA : -0.169012E-01 0.978938E-02 -0.661703E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.141701E-03 0.916662E-04 -0.161446E-02 + atom # 220 + Hellmann-Feynman : 0.748733E-01 0.596062E-01 -0.535297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.776369E-06 0.122211E-04 -0.265614E-03 + Hartree pot. SCF incomplete : -0.141380E-05 0.155717E-07 -0.280512E-05 + Pulay + GGA : -0.745194E-01 -0.592512E-01 0.535360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.351762E-03 0.367269E-03 -0.205544E-03 + atom # 221 + Hellmann-Feynman : -0.338728E-01 0.196224E-01 0.175227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248864E-05 -0.275808E-05 -0.146098E-03 + Hartree pot. SCF incomplete : 0.802988E-06 -0.189765E-06 0.384910E-05 + Pulay + GGA : 0.341471E-01 -0.197596E-01 -0.174610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.277637E-03 -0.140149E-03 0.474409E-03 + atom # 222 + Hellmann-Feynman : 0.961383E-02 -0.579351E-02 -0.143408E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114006E-03 0.105742E-03 0.551180E-02 + Hartree pot. SCF incomplete : 0.541610E-05 -0.214733E-05 -0.882150E-05 + Pulay + GGA : -0.939914E-02 0.565086E-02 0.144237E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : 0.106097E-03 -0.390524E-04 0.884202E-01 + atom # 223 + Hellmann-Feynman : -0.392476E-01 -0.910919E-01 0.243373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487421E-04 -0.719976E-04 0.206416E-02 + Hartree pot. SCF incomplete : -0.988912E-05 -0.757180E-07 -0.258463E-05 + Pulay + GGA : 0.395483E-01 0.917384E-01 -0.248879E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.242070E-03 0.574479E-03 -0.344378E-02 + atom # 224 + Hellmann-Feynman : 0.415540E-01 -0.241572E-01 -0.175169E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.574631E-03 0.343705E-03 -0.663174E-02 + Hartree pot. SCF incomplete : 0.301864E-05 0.212489E-06 0.672955E-05 + Pulay + GGA : -0.404277E-01 0.234923E-01 0.181664E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.554660E-03 -0.320988E-03 0.583236E-01 + atom # 225 + Hellmann-Feynman : 0.236256E-04 -0.248136E-01 0.192900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.674076E-08 -0.279104E-04 0.553035E-02 + Hartree pot. SCF incomplete : -0.158193E-07 -0.574089E-06 0.265915E-05 + Pulay + GGA : -0.223566E-04 0.238486E-01 -0.193563E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.124648E-05 -0.993404E-03 -0.110218E-02 + atom # 226 + Hellmann-Feynman : -0.207717E+00 -0.119843E+00 0.141887E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159627E-03 0.508734E-04 -0.348668E-02 + Hartree pot. SCF incomplete : -0.110958E-05 -0.596674E-06 -0.231632E-05 + Pulay + GGA : 0.201162E+00 0.116049E+00 -0.142586E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.639638E-02 -0.374417E-02 -0.733867E-01 + atom # 227 + Hellmann-Feynman : -0.329420E-04 0.204509E+00 -0.141706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279272E-08 0.339563E-04 -0.626102E-04 + Hartree pot. SCF incomplete : -0.495547E-07 0.157660E-06 -0.167369E-05 + Pulay + GGA : 0.331370E-04 -0.204476E+00 0.141944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.142605E-06 0.673448E-04 0.174462E-03 + atom # 228 + Hellmann-Feynman : 0.123012E-04 -0.309201E-04 -0.313465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205189E-08 0.200989E-06 -0.150540E-02 + Hartree pot. SCF incomplete : -0.100998E-07 -0.288522E-06 0.184949E-05 + Pulay + GGA : -0.114484E-04 -0.135653E-04 0.282023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.844739E-06 -0.445730E-04 -0.329458E-01 + atom # 229 + Hellmann-Feynman : 0.310249E-01 0.178985E-01 -0.728593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138304E-05 0.405987E-06 -0.368660E-04 + Hartree pot. SCF incomplete : -0.222752E-05 0.520176E-06 0.417177E-05 + Pulay + GGA : -0.312781E-01 -0.180684E-01 0.690854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.256776E-03 -0.169032E-03 -0.377718E-01 + atom # 230 + Hellmann-Feynman : -0.113504E-05 0.901708E-01 0.517677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.992021E-08 0.132931E-04 0.108622E-03 + Hartree pot. SCF incomplete : 0.392443E-08 0.429357E-06 -0.735737E-06 + Pulay + GGA : 0.132866E-05 -0.900590E-01 -0.517108E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.187630E-06 0.125542E-03 0.676437E-03 + atom # 231 + Hellmann-Feynman : -0.373690E-05 0.274866E-04 0.500424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680772E-08 0.340512E-06 0.222237E-03 + Hartree pot. SCF incomplete : -0.440061E-07 0.122783E-05 0.126681E-05 + Pulay + GGA : 0.314354E-05 -0.222141E-04 -0.499611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.644170E-06 0.684082E-05 0.103708E-02 + atom # 232 + Hellmann-Feynman : 0.104885E+00 0.606047E-01 -0.432990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489077E-05 -0.301210E-05 -0.113458E-03 + Hartree pot. SCF incomplete : -0.204973E-05 0.126360E-05 0.192374E-05 + Pulay + GGA : -0.104723E+00 -0.605045E-01 0.433367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.155130E-03 0.985049E-04 0.265586E-03 + atom # 233 + Hellmann-Feynman : -0.118621E-04 0.192969E-01 0.659850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731508E-08 0.225225E-04 0.318948E-03 + Hartree pot. SCF incomplete : -0.157019E-09 -0.781689E-06 0.236242E-05 + Pulay + GGA : 0.132711E-04 -0.194488E-01 -0.661773E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.140150E-05 -0.130222E-03 -0.160138E-02 + atom # 234 + Hellmann-Feynman : -0.132024E-04 0.100425E-04 -0.580933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778667E-08 -0.796384E-06 -0.268076E-03 + Hartree pot. SCF incomplete : -0.405481E-07 0.238172E-06 -0.437185E-06 + Pulay + GGA : 0.132997E-04 0.311811E-05 0.580534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.489203E-07 0.126024E-04 -0.668060E-03 + atom # 235 + Hellmann-Feynman : 0.153148E+00 0.886171E-01 0.181998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181606E-04 0.990679E-05 -0.153897E-03 + Hartree pot. SCF incomplete : 0.226887E-05 0.627667E-06 0.654961E-07 + Pulay + GGA : -0.153502E+00 -0.888061E-01 -0.182980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.333241E-03 -0.178477E-03 -0.113557E-02 + atom # 236 + Hellmann-Feynman : -0.600759E-04 0.111477E-01 -0.143407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.727488E-06 -0.909219E-04 0.551349E-02 + Hartree pot. SCF incomplete : 0.237269E-07 0.957692E-06 0.223696E-05 + Pulay + GGA : 0.400728E-04 -0.108857E-01 0.144236E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.207068E-04 0.172054E-03 0.884411E-01 + atom # 237 + Hellmann-Feynman : 0.273193E-04 -0.241487E-04 0.200685E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140644E-06 0.107440E-05 0.194532E-02 + Hartree pot. SCF incomplete : 0.189289E-07 -0.523284E-05 -0.458489E-05 + Pulay + GGA : -0.259472E-04 0.572784E-04 -0.206870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.125036E-05 0.289712E-04 -0.424407E-02 + atom # 238 + Hellmann-Feynman : 0.475593E-01 0.272537E-01 -0.186311E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.712637E-05 0.116486E-04 -0.646007E-02 + Hartree pot. SCF incomplete : 0.486836E-05 -0.230425E-05 0.646879E-05 + Pulay + GGA : -0.477508E-01 -0.274050E-01 0.192696E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : -0.193732E-03 -0.141978E-03 0.573951E-01 + atom # 239 + Hellmann-Feynman : 0.149987E-01 -0.102053E-01 0.191802E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133362E-03 -0.195954E-03 0.532554E-02 + Hartree pot. SCF incomplete : -0.713555E-07 0.531286E-06 0.212331E-05 + Pulay + GGA : -0.147070E-01 0.104832E-01 -0.192660E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.158284E-03 0.825253E-04 -0.325565E-02 + atom # 240 + Hellmann-Feynman : 0.332435E-05 -0.543935E-01 0.142759E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184652E-07 0.192850E-03 -0.298929E-02 + Hartree pot. SCF incomplete : -0.822548E-08 0.104987E-05 -0.301751E-05 + Pulay + GGA : -0.348450E-05 0.525123E-01 -0.143434E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.186845E-06 -0.168725E-02 -0.704574E-01 + atom # 241 + Hellmann-Feynman : -0.490952E-01 -0.412897E-01 -0.135007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126760E-06 -0.941530E-05 -0.634395E-04 + Hartree pot. SCF incomplete : -0.409199E-06 -0.844664E-06 -0.851337E-06 + Pulay + GGA : 0.490363E-01 0.412289E-01 0.135058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.595169E-04 -0.709782E-04 -0.127801E-04 + atom # 242 + Hellmann-Feynman : 0.220541E-01 -0.682819E-01 -0.158371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586399E-05 0.155790E-05 -0.153460E-02 + Hartree pot. SCF incomplete : -0.186470E-06 0.797056E-07 0.102580E-05 + Pulay + GGA : -0.220843E-01 0.656516E-01 0.131505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.245153E-04 -0.262869E-02 -0.283994E-01 + atom # 243 + Hellmann-Feynman : 0.148941E-04 -0.128094E-01 -0.764183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719865E-08 0.529035E-05 -0.924159E-05 + Hartree pot. SCF incomplete : -0.368546E-07 -0.285860E-07 0.619314E-05 + Pulay + GGA : -0.139002E-04 0.114827E-01 0.722987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.949899E-06 -0.132143E-02 -0.411993E-01 + atom # 244 + Hellmann-Feynman : -0.281268E-04 -0.361700E-01 0.536845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182478E-04 -0.644213E-05 0.861043E-04 + Hartree pot. SCF incomplete : -0.414043E-06 -0.426690E-06 -0.126550E-05 + Pulay + GGA : 0.188577E-03 0.363834E-01 -0.535915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.178284E-03 0.206545E-03 0.101440E-02 + atom # 245 + Hellmann-Feynman : -0.544185E-03 -0.785013E-02 0.460047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283257E-05 -0.511665E-05 0.204552E-03 + Hartree pot. SCF incomplete : 0.234528E-05 0.254165E-05 0.160462E-05 + Pulay + GGA : 0.471624E-03 0.788810E-02 -0.459350E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : -0.673827E-04 0.353971E-04 0.903596E-03 + atom # 246 + Hellmann-Feynman : 0.140768E-04 -0.113913E+00 -0.465813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.719067E-08 0.127895E-04 -0.117465E-03 + Hartree pot. SCF incomplete : -0.385797E-07 0.652889E-07 0.594786E-06 + Pulay + GGA : -0.142672E-04 0.113916E+00 0.466069E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.221778E-06 0.160769E-04 0.139815E-03 + atom # 247 + Hellmann-Feynman : -0.124371E+00 -0.741598E-02 0.601232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.527610E-05 -0.210534E-05 0.267359E-03 + Hartree pot. SCF incomplete : 0.286418E-05 0.240173E-05 0.124365E-06 + Pulay + GGA : 0.124723E+00 0.768321E-02 -0.601354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.349949E-03 0.267524E-03 0.145585E-03 + atom # 248 + Hellmann-Feynman : 0.888966E-01 0.351256E-01 -0.535344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106841E-04 -0.772483E-05 -0.266618E-03 + Hartree pot. SCF incomplete : -0.534038E-06 -0.455348E-06 0.681313E-06 + Pulay + GGA : -0.884313E-01 -0.349750E-01 0.535410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.475495E-03 0.142498E-03 -0.200239E-03 + atom # 249 + Hellmann-Feynman : 0.942384E-05 -0.391380E-01 0.175174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.788520E-10 0.283693E-05 -0.146861E-03 + Hartree pot. SCF incomplete : 0.504961E-07 -0.116766E-06 0.388542E-06 + Pulay + GGA : -0.902455E-05 0.394707E-01 -0.174534E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.449864E-06 0.335404E-03 0.494344E-03 + atom # 250 + Hellmann-Feynman : -0.107776E+00 0.335115E-01 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203147E-04 0.119680E-03 0.643798E-02 + Hartree pot. SCF incomplete : 0.516283E-06 0.856164E-06 -0.158820E-05 + Pulay + GGA : 0.107161E+00 -0.336423E-01 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.634893E-03 -0.102505E-04 0.882423E-01 + atom # 251 + Hellmann-Feynman : -0.985689E-01 0.115891E-01 0.243453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890126E-04 -0.365642E-05 0.206432E-02 + Hartree pot. SCF incomplete : -0.744524E-05 -0.695969E-05 -0.239596E-05 + Pulay + GGA : 0.992824E-01 -0.116425E-01 -0.248980E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.617040E-03 -0.640688E-04 -0.346440E-02 + atom # 252 + Hellmann-Feynman : 0.640017E-04 0.477874E-01 -0.175189E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923248E-06 -0.645328E-03 -0.662973E-02 + Hartree pot. SCF incomplete : 0.153331E-07 0.557472E-05 0.848234E-05 + Pulay + GGA : -0.265765E-04 -0.465453E-01 0.181682E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.383638E-04 0.602415E-03 0.583031E-01 + atom # 253 + Hellmann-Feynman : 0.162802E-05 -0.642500E-01 0.200879E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119607E-07 -0.169323E-03 0.539775E-02 + Hartree pot. SCF incomplete : 0.132907E-07 -0.491039E-07 0.161319E-05 + Pulay + GGA : -0.244089E-05 0.619388E-01 -0.201420E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.811532E-06 -0.248065E-02 -0.624141E-05 + atom # 254 + Hellmann-Feynman : -0.161664E+00 0.350016E-02 0.142161E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351507E-03 -0.739913E-04 -0.271742E-02 + Hartree pot. SCF incomplete : -0.104984E-05 -0.384654E-06 -0.380213E-05 + Pulay + GGA : 0.156255E+00 -0.277348E-02 -0.142873E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.505928E-02 0.652306E-03 -0.739728E-01 + atom # 255 + Hellmann-Feynman : -0.216368E-04 -0.605774E-01 -0.174149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167546E-08 -0.468542E-05 -0.699348E-04 + Hartree pot. SCF incomplete : 0.185546E-07 0.267956E-05 0.555711E-06 + Pulay + GGA : 0.215301E-04 0.604872E-01 0.174055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.898560E-07 -0.921163E-04 -0.163770E-03 + atom # 256 + Hellmann-Feynman : -0.136243E-05 0.360546E-01 -0.193526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720793E-08 0.629866E-06 -0.150421E-02 + Hartree pot. SCF incomplete : -0.267465E-07 0.740290E-06 0.369819E-06 + Pulay + GGA : 0.117799E-05 -0.334785E-01 0.165848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.203973E-06 0.257752E-02 -0.291827E-01 + atom # 257 + Hellmann-Feynman : -0.122822E-03 -0.319570E-01 -0.640971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208469E-05 0.880057E-06 -0.355521E-04 + Hartree pot. SCF incomplete : 0.830838E-07 -0.259598E-05 0.352477E-05 + Pulay + GGA : 0.179095E-03 0.307046E-01 0.604977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.542722E-04 -0.125413E-02 -0.360260E-01 + atom # 258 + Hellmann-Feynman : 0.263631E-06 -0.622694E-01 0.417063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260000E-07 -0.169244E-04 0.646893E-04 + Hartree pot. SCF incomplete : 0.655643E-07 -0.384447E-05 0.401859E-05 + Pulay + GGA : 0.236694E-05 0.623865E-01 -0.416294E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.267014E-05 0.962751E-04 0.837630E-03 + atom # 259 + Hellmann-Feynman : 0.109587E-04 0.278894E-01 0.457224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.385921E-08 0.963457E-05 0.202490E-03 + Hartree pot. SCF incomplete : -0.312980E-08 -0.595163E-05 0.163346E-05 + Pulay + GGA : -0.111544E-04 -0.279120E-01 -0.456836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.202684E-06 -0.188645E-04 0.592369E-03 + atom # 260 + Hellmann-Feynman : 0.584957E-01 -0.313164E-01 -0.415001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171324E-05 -0.209652E-05 -0.120156E-03 + Hartree pot. SCF incomplete : 0.128216E-05 -0.553191E-05 0.161530E-05 + Pulay + GGA : -0.585040E-01 0.313737E-01 0.415050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.527512E-05 0.497337E-04 -0.693265E-04 + atom # 261 + Hellmann-Feynman : -0.285380E-05 0.248510E-02 0.576789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124750E-07 -0.146069E-04 0.376588E-03 + Hartree pot. SCF incomplete : -0.241668E-07 -0.645666E-05 0.426264E-06 + Pulay + GGA : 0.481903E-05 -0.199207E-02 -0.576843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.195355E-05 0.471959E-03 0.323550E-03 + atom # 262 + Hellmann-Feynman : 0.276862E-04 -0.501886E-01 -0.460394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331655E-07 -0.196967E-04 -0.285632E-03 + Hartree pot. SCF incomplete : -0.111222E-07 0.749805E-06 0.136660E-05 + Pulay + GGA : -0.280271E-04 0.505314E-01 0.461425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : -0.318773E-06 0.323817E-03 0.746246E-03 + atom # 263 + Hellmann-Feynman : 0.273206E-01 -0.164064E-01 0.215828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.422743E-05 -0.207739E-04 -0.156546E-03 + Hartree pot. SCF incomplete : -0.778759E-07 -0.800253E-06 -0.196385E-06 + Pulay + GGA : -0.273579E-01 0.167161E-01 -0.214751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.416195E-04 0.288176E-03 0.919518E-03 + atom # 264 + Hellmann-Feynman : -0.450661E-04 -0.135566E+00 -0.142307E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197801E-06 -0.216835E-03 0.633288E-02 + Hartree pot. SCF incomplete : -0.354640E-07 0.123568E-06 -0.211794E-05 + Pulay + GGA : -0.491605E-05 0.135855E+00 0.143131E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.498198E-04 0.723752E-04 0.887740E-01 + atom # 265 + Hellmann-Feynman : 0.969708E-05 -0.304068E-01 0.196073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.918676E-07 0.469453E-04 0.200852E-02 + Hartree pot. SCF incomplete : 0.176562E-07 0.176091E-06 -0.619200E-06 + Pulay + GGA : -0.105868E-04 0.311951E-01 -0.199906E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.963877E-06 0.835416E-03 -0.182497E-02 + atom # 266 + Hellmann-Feynman : -0.212281E-01 -0.118519E-01 -0.189621E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120187E-03 -0.892188E-03 -0.661717E-02 + Hartree pot. SCF incomplete : -0.184709E-05 -0.253010E-05 0.803784E-05 + Pulay + GGA : 0.217309E-01 0.132256E-01 0.196230E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.621151E-03 0.478996E-03 0.594825E-01 + atom # 267 + Hellmann-Feynman : -0.729138E-02 -0.411142E-02 0.181872E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138695E-03 -0.988205E-04 0.544761E-02 + Hartree pot. SCF incomplete : -0.297453E-06 -0.373340E-07 0.304112E-05 + Pulay + GGA : 0.832690E-02 0.470817E-02 -0.182844E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.896524E-03 0.497897E-03 -0.426764E-02 + atom # 268 + Hellmann-Feynman : 0.277406E-05 -0.314730E-01 0.144239E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590629E-07 -0.273401E-03 -0.297806E-02 + Hartree pot. SCF incomplete : -0.287321E-08 0.472401E-06 -0.491964E-05 + Pulay + GGA : -0.299248E-05 0.311391E-01 -0.144858E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.280352E-06 -0.606816E-03 -0.648654E-01 + atom # 269 + Hellmann-Feynman : 0.163810E-02 0.979463E-03 -0.147447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300898E-05 0.230005E-05 -0.584053E-04 + Hartree pot. SCF incomplete : 0.124671E-05 -0.113580E-04 -0.880561E-05 + Pulay + GGA : -0.170160E-02 -0.100059E-02 0.147221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.592364E-04 -0.301846E-04 -0.294051E-03 + atom # 270 + Hellmann-Feynman : 0.443228E-01 -0.346553E-01 -0.240165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114254E-04 -0.159268E-04 -0.151057E-02 + Hartree pot. SCF incomplete : -0.375822E-06 0.346719E-09 0.532730E-06 + Pulay + GGA : -0.419487E-01 0.334982E-01 0.209970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.236230E-02 -0.117303E-02 -0.317051E-01 + atom # 271 + Hellmann-Feynman : 0.638546E-06 -0.616401E-01 -0.619467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139886E-07 0.339583E-05 -0.449514E-04 + Hartree pot. SCF incomplete : 0.804025E-08 0.268577E-05 0.593842E-05 + Pulay + GGA : -0.150416E-05 0.604495E-01 0.584074E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.871564E-06 -0.118454E-02 -0.354319E-01 + atom # 272 + Hellmann-Feynman : -0.811167E-01 -0.467699E-01 0.433079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.877883E-05 -0.540595E-05 0.725073E-04 + Hartree pot. SCF incomplete : 0.504513E-08 0.678810E-05 -0.902426E-05 + Pulay + GGA : 0.811441E-01 0.467865E-01 -0.432381E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.185877E-04 0.179399E-04 0.761234E-03 + atom # 273 + Hellmann-Feynman : 0.322453E-03 -0.426905E-01 0.466497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904502E-05 -0.133705E-04 0.186158E-03 + Hartree pot. SCF incomplete : 0.475037E-05 0.104030E-04 0.936754E-06 + Pulay + GGA : -0.336202E-03 0.426810E-01 -0.466316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : -0.180435E-04 -0.124226E-04 0.368158E-03 + atom # 274 + Hellmann-Feynman : -0.267145E-04 -0.166833E-01 -0.384211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.988263E-08 0.103382E-04 -0.122728E-03 + Hartree pot. SCF incomplete : 0.374744E-08 0.316865E-05 -0.266560E-05 + Pulay + GGA : 0.251530E-04 0.167588E-01 0.384086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.154787E-05 0.889815E-04 -0.250575E-03 + atom # 275 + Hellmann-Feynman : 0.832614E-02 0.468347E-02 0.620317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246299E-05 0.103014E-05 0.372889E-03 + Hartree pot. SCF incomplete : -0.471710E-05 0.296462E-05 0.387733E-05 + Pulay + GGA : -0.836033E-02 -0.472076E-02 -0.620870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.413704E-04 -0.332981E-04 -0.176205E-03 + atom # 276 + Hellmann-Feynman : 0.387478E-02 -0.268210E-01 -0.418935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111094E-04 0.788673E-05 -0.231624E-03 + Hartree pot. SCF incomplete : 0.239981E-06 0.935434E-08 0.102645E-05 + Pulay + GGA : -0.374526E-02 0.269489E-01 0.419626E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.118644E-03 0.135795E-03 0.459918E-03 + atom # 277 + Hellmann-Feynman : -0.693144E-05 -0.228172E-01 0.137478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264006E-07 0.135917E-04 -0.128871E-03 + Hartree pot. SCF incomplete : -0.207603E-07 -0.323192E-05 -0.475821E-05 + Pulay + GGA : 0.714782E-05 0.229204E-01 -0.137079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.222015E-06 0.113565E-03 0.265197E-03 + atom # 278 + Hellmann-Feynman : -0.807588E-01 -0.467293E-01 -0.144109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426677E-03 -0.207892E-03 0.587944E-02 + Hartree pot. SCF incomplete : -0.137306E-05 0.231740E-06 -0.202722E-05 + Pulay + GGA : 0.804265E-01 0.465924E-01 0.144938E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.760362E-03 -0.344567E-03 0.887839E-01 + atom # 279 + Hellmann-Feynman : -0.601205E-01 -0.374445E-01 0.247930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443732E-04 0.256054E-04 0.204438E-02 + Hartree pot. SCF incomplete : -0.799429E-05 0.688621E-05 -0.142911E-05 + Pulay + GGA : 0.597767E-01 0.375602E-01 -0.252021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.396231E-03 0.148198E-03 -0.204748E-02 + atom # 280 + Hellmann-Feynman : 0.396898E-04 -0.122439E-01 -0.179681E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.563114E-06 -0.218287E-03 -0.654390E-02 + Hartree pot. SCF incomplete : -0.790109E-07 0.704102E-06 0.622178E-05 + Pulay + GGA : -0.667108E-05 0.124859E-01 0.186196E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.335028E-04 0.243960E-04 0.586120E-01 + atom # 281 + Hellmann-Feynman : -0.557809E-01 0.323915E-01 0.200877E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130537E-03 0.567024E-04 0.539770E-02 + Hartree pot. SCF incomplete : -0.136332E-06 -0.867048E-07 0.134939E-05 + Pulay + GGA : 0.537789E-01 -0.312405E-01 -0.201418E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.213267E-02 0.120757E-02 -0.128200E-04 + atom # 282 + Hellmann-Feynman : -0.272840E-01 0.157925E-01 0.144240E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201536E-03 0.751081E-04 -0.297764E-02 + Hartree pot. SCF incomplete : 0.903015E-06 -0.949802E-07 -0.436222E-05 + Pulay + GGA : 0.269936E-01 -0.156291E-01 -0.144859E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.491049E-03 0.238465E-03 -0.648654E-01 + atom # 283 + Hellmann-Feynman : -0.525732E-01 0.303093E-01 -0.174161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.464129E-05 0.357289E-05 -0.695860E-04 + Hartree pot. SCF incomplete : 0.493235E-05 0.196610E-05 0.138727E-05 + Pulay + GGA : 0.524918E-01 -0.302646E-01 0.174066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : -0.810693E-04 0.502000E-04 -0.163192E-03 + atom # 284 + Hellmann-Feynman : -0.778142E-02 0.557833E-01 -0.240014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195963E-04 -0.169245E-05 -0.151045E-02 + Hartree pot. SCF incomplete : -0.126434E-05 -0.122736E-05 -0.212258E-05 + Pulay + GGA : 0.800504E-02 -0.532075E-01 0.209825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.202756E-03 0.257286E-02 -0.317023E-01 + atom # 285 + Hellmann-Feynman : -0.533616E-01 0.307929E-01 -0.619447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215011E-05 -0.752351E-07 -0.449102E-04 + Hartree pot. SCF incomplete : 0.531243E-05 0.321112E-05 0.136063E-04 + Pulay + GGA : 0.523473E-01 -0.302343E-01 0.584046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.100686E-02 0.561745E-03 -0.354331E-01 + atom # 286 + Hellmann-Feynman : -0.540528E-01 0.312799E-01 0.417159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147241E-04 0.829139E-05 0.650617E-04 + Hartree pot. SCF incomplete : 0.132337E-05 0.278445E-06 -0.464000E-05 + Pulay + GGA : 0.541408E-01 -0.313150E-01 -0.416387E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.746386E-04 -0.264700E-04 0.832079E-03 + atom # 287 + Hellmann-Feynman : -0.367641E-01 0.217174E-01 0.466432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161637E-04 -0.750946E-06 0.186199E-03 + Hartree pot. SCF incomplete : 0.543542E-05 0.231222E-05 0.222776E-05 + Pulay + GGA : 0.367491E-01 -0.217174E-01 -0.466251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : -0.257201E-04 0.154230E-05 0.369079E-03 + atom # 288 + Hellmann-Feynman : -0.144704E-01 0.835941E-02 -0.384261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.927815E-05 -0.548805E-05 -0.122840E-03 + Hartree pot. SCF incomplete : -0.813244E-05 -0.158540E-05 0.362187E-05 + Pulay + GGA : 0.145409E-01 -0.838248E-02 0.384129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.716699E-04 -0.301460E-04 -0.251940E-03 + atom # 289 + Hellmann-Feynman : 0.224827E-02 -0.131999E-02 0.576743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151124E-04 0.899233E-05 0.375323E-03 + Hartree pot. SCF incomplete : -0.371691E-05 0.839767E-07 0.210253E-05 + Pulay + GGA : -0.184122E-02 0.109550E-02 -0.576801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.388222E-03 -0.215417E-03 0.319231E-03 + atom # 290 + Hellmann-Feynman : -0.212564E-01 0.168198E-01 -0.418965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150951E-05 -0.146907E-04 -0.231930E-03 + Hartree pot. SCF incomplete : 0.613846E-06 -0.251595E-05 0.845631E-06 + Pulay + GGA : 0.214286E-01 -0.167582E-01 0.419657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.174325E-03 0.443909E-04 0.461282E-03 + atom # 291 + Hellmann-Feynman : -0.198116E-01 0.112989E-01 0.137433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113320E-04 -0.724256E-05 -0.129010E-03 + Hartree pot. SCF incomplete : -0.788131E-05 0.260845E-05 0.736147E-05 + Pulay + GGA : 0.199009E-01 -0.113359E-01 -0.137058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.927270E-04 -0.416002E-04 0.253411E-03 + atom # 292 + Hellmann-Feynman : -0.117257E+00 0.676436E-01 -0.142308E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222289E-03 0.169522E-03 0.632668E-02 + Hartree pot. SCF incomplete : -0.589298E-06 -0.490396E-08 -0.579034E-05 + Pulay + GGA : 0.117466E+00 -0.677845E-01 0.143132E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.135168E-04 0.286341E-04 0.887344E-01 + atom # 293 + Hellmann-Feynman : -0.621788E-01 -0.336312E-01 0.247885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412740E-05 -0.470157E-04 0.204404E-02 + Hartree pot. SCF incomplete : -0.356138E-05 0.444174E-06 -0.211084E-05 + Pulay + GGA : 0.621028E-01 0.332759E-01 -0.251976E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.836637E-04 -0.401849E-03 -0.204845E-02 + atom # 294 + Hellmann-Feynman : -0.102838E-01 0.564969E-02 -0.179681E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204651E-03 0.135350E-03 -0.654366E-02 + Hartree pot. SCF incomplete : 0.104724E-04 -0.552436E-05 0.147733E-04 + Pulay + GGA : 0.105437E-01 -0.582385E-02 0.186198E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : 0.656660E-04 -0.443340E-04 0.586418E-01 + atom # 295 + Hellmann-Feynman : -0.164936E-01 -0.763263E-02 0.191825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869952E-04 0.184887E-03 0.532497E-02 + Hartree pot. SCF incomplete : 0.279115E-06 0.710324E-07 0.259471E-05 + Pulay + GGA : 0.165894E-01 0.723878E-02 -0.192683E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.905528E-05 -0.208896E-03 -0.324547E-02 + atom # 296 + Hellmann-Feynman : -0.778040E-01 -0.141576E+00 0.142159E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147269E-03 0.279892E-03 -0.271757E-02 + Hartree pot. SCF incomplete : -0.250085E-06 -0.858758E-06 -0.336156E-05 + Pulay + GGA : 0.757296E-01 0.136524E+00 -0.142872E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.192740E-02 -0.477283E-02 -0.739744E-01 + atom # 297 + Hellmann-Feynman : -0.111232E-01 0.630852E-01 -0.134889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896604E-05 0.599646E-05 -0.631487E-04 + Hartree pot. SCF incomplete : -0.117299E-04 0.606421E-05 -0.913303E-05 + Pulay + GGA : 0.111142E-01 -0.630091E-01 0.134953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.296635E-04 0.881534E-04 -0.816396E-05 + atom # 298 + Hellmann-Feynman : 0.312653E-01 -0.180373E-01 -0.193534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307488E-06 -0.288557E-07 -0.150420E-02 + Hartree pot. SCF incomplete : -0.797048E-06 -0.327714E-06 -0.209752E-05 + Pulay + GGA : -0.289960E-01 0.166817E-01 0.165855E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.226887E-02 -0.135592E-02 -0.291855E-01 + atom # 299 + Hellmann-Feynman : -0.276976E-01 0.159080E-01 -0.641072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108828E-05 -0.387890E-06 -0.354744E-04 + Hartree pot. SCF incomplete : 0.998546E-06 -0.338028E-06 0.872627E-05 + Pulay + GGA : 0.266561E-01 -0.152586E-01 0.605067E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.104161E-02 0.648666E-03 -0.360316E-01 + atom # 300 + Hellmann-Feynman : -0.313128E-01 0.180884E-01 0.536832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140296E-04 -0.129479E-04 0.868971E-04 + Hartree pot. SCF incomplete : 0.361279E-05 -0.250468E-05 -0.823362E-05 + Pulay + GGA : 0.314080E-01 -0.183129E-01 -0.535897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.847514E-04 -0.240003E-03 0.101422E-02 + atom # 301 + Hellmann-Feynman : 0.241986E-01 -0.139077E-01 0.457126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832006E-05 -0.433174E-05 0.201715E-03 + Hartree pot. SCF incomplete : 0.466135E-05 -0.211180E-06 0.573636E-06 + Pulay + GGA : -0.242346E-01 0.139335E-01 -0.456733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : -0.230227E-04 0.212616E-04 0.595071E-03 + atom # 302 + Hellmann-Feynman : 0.208489E-02 0.662822E-01 -0.414947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765676E-06 0.259678E-05 -0.119519E-03 + Hartree pot. SCF incomplete : 0.509850E-05 -0.168539E-05 -0.115206E-05 + Pulay + GGA : -0.205605E-02 -0.662979E-01 0.415002E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.331694E-04 -0.148179E-04 -0.659112E-04 + atom # 303 + Hellmann-Feynman : 0.557830E-01 0.111237E+00 0.601207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122743E-05 0.618031E-05 0.266675E-03 + Hartree pot. SCF incomplete : -0.557232E-06 -0.179152E-05 0.259322E-05 + Pulay + GGA : -0.557261E-01 -0.111656E+00 -0.601319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : 0.551300E-04 -0.414911E-03 0.157913E-03 + atom # 304 + Hellmann-Feynman : -0.434236E-01 0.252094E-01 -0.460457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164127E-04 0.859065E-05 -0.285921E-03 + Hartree pot. SCF incomplete : -0.125569E-05 0.340297E-06 0.185928E-05 + Pulay + GGA : 0.437128E-01 -0.253543E-01 0.461483E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.271501E-03 -0.135907E-03 0.742501E-03 + atom # 305 + Hellmann-Feynman : -0.675720E-03 0.318284E-01 0.215869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201678E-04 0.573225E-05 -0.156498E-03 + Hartree pot. SCF incomplete : -0.163160E-05 -0.270902E-06 0.384356E-05 + Pulay + GGA : 0.922544E-03 -0.319908E-01 -0.214811E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.225024E-03 -0.156962E-03 0.905440E-03 + atom # 306 + Hellmann-Feynman : 0.829297E-01 0.764546E-01 -0.141805E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751837E-04 0.110020E-04 0.642442E-02 + Hartree pot. SCF incomplete : 0.165538E-06 -0.168122E-05 -0.529243E-05 + Pulay + GGA : -0.827833E-01 -0.758920E-01 0.142623E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.221821E-03 0.571891E-03 0.882040E-01 + atom # 307 + Hellmann-Feynman : -0.262514E-01 0.150479E-01 0.195924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.377999E-04 -0.219094E-04 0.200718E-02 + Hartree pot. SCF incomplete : -0.146778E-06 0.199144E-06 -0.225680E-05 + Pulay + GGA : 0.269188E-01 -0.154097E-01 -0.199749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.705126E-03 -0.383479E-03 -0.182024E-02 + atom # 308 + Hellmann-Feynman : -0.206445E-01 -0.127985E-01 -0.189609E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.723616E-03 0.575238E-03 -0.661885E-02 + Hartree pot. SCF incomplete : -0.335110E-05 -0.228098E-06 0.637713E-05 + Pulay + GGA : 0.220963E-01 0.124816E-01 0.196221E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.724783E-03 0.258136E-03 0.595097E-01 + atom # 309 + Hellmann-Feynman : -0.161525E+00 -0.930631E-01 0.187316E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245111E-03 0.122507E-03 0.538592E-02 + Hartree pot. SCF incomplete : 0.116240E-05 0.302158E-06 0.243174E-05 + Pulay + GGA : 0.155998E+00 0.898726E-01 -0.188312E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.528145E-02 -0.306763E-02 -0.457816E-02 + atom # 310 + Hellmann-Feynman : -0.104777E+00 -0.891230E-01 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597490E-03 0.354029E-03 -0.197254E-02 + Hartree pot. SCF incomplete : -0.819841E-07 0.532064E-06 -0.535608E-05 + Pulay + GGA : 0.101169E+00 0.849445E-01 -0.144360E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.301132E-02 -0.382394E-02 -0.676037E-01 + atom # 311 + Hellmann-Feynman : -0.176661E-01 -0.102239E-01 -0.142331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130862E-04 0.854693E-05 -0.705174E-04 + Hartree pot. SCF incomplete : 0.224218E-06 0.169036E-06 -0.581915E-06 + Pulay + GGA : 0.176798E-01 0.102328E-01 0.142413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.269654E-04 0.176145E-04 0.112111E-04 + atom # 312 + Hellmann-Feynman : -0.702158E-01 0.150300E-01 -0.158539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176776E-05 -0.554398E-05 -0.153458E-02 + Hartree pot. SCF incomplete : 0.676785E-06 -0.252378E-06 0.624142E-06 + Pulay + GGA : 0.679824E-01 -0.137522E-01 0.131668E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.223451E-02 0.127198E-02 -0.284053E-01 + atom # 313 + Hellmann-Feynman : -0.563200E-01 -0.381892E-01 -0.673547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257947E-05 0.238007E-05 -0.257931E-04 + Hartree pot. SCF incomplete : -0.358983E-06 0.459017E-06 0.482151E-05 + Pulay + GGA : 0.543936E-01 0.384547E-01 0.633848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.192419E-02 0.268330E-03 -0.397206E-01 + atom # 314 + Hellmann-Feynman : -0.658313E-01 -0.379123E-01 0.567367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823622E-05 0.473219E-05 0.941188E-04 + Hartree pot. SCF incomplete : -0.163378E-05 0.148272E-05 0.848254E-06 + Pulay + GGA : 0.657815E-01 0.378881E-01 -0.566392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.431977E-04 -0.179543E-04 0.106965E-02 + atom # 315 + Hellmann-Feynman : -0.664253E-02 0.446266E-02 0.460050E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.633447E-05 0.893650E-06 0.204589E-03 + Hartree pot. SCF incomplete : 0.273670E-05 -0.247624E-05 0.556303E-06 + Pulay + GGA : 0.670489E-02 -0.441117E-02 -0.459350E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.587673E-04 0.499057E-04 0.905274E-03 + atom # 316 + Hellmann-Feynman : -0.472394E-02 -0.613614E-01 -0.453023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.480148E-05 -0.211505E-05 -0.120740E-03 + Hartree pot. SCF incomplete : 0.113525E-05 -0.259100E-05 -0.190508E-05 + Pulay + GGA : 0.480695E-02 0.613782E-01 0.453558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : 0.889489E-04 0.120480E-04 0.411596E-03 + atom # 317 + Hellmann-Feynman : 0.939272E-01 0.542581E-01 0.703308E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408178E-04 0.231675E-04 0.314897E-03 + Hartree pot. SCF incomplete : 0.796440E-06 -0.378149E-05 0.312367E-05 + Pulay + GGA : -0.951078E-01 -0.549055E-01 -0.705467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.113896E-02 -0.628104E-03 -0.184140E-02 + atom # 318 + Hellmann-Feynman : -0.140999E-01 -0.944458E-01 -0.535350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113287E-04 -0.608439E-05 -0.266486E-03 + Hartree pot. SCF incomplete : -0.692291E-06 0.156784E-05 -0.233557E-05 + Pulay + GGA : 0.139905E-01 0.939833E-01 0.535418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.121393E-03 -0.466953E-03 -0.200811E-03 + atom # 319 + Hellmann-Feynman : 0.928599E-02 -0.114519E+00 0.145034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608951E-05 -0.228446E-04 -0.136320E-03 + Hartree pot. SCF incomplete : -0.339750E-06 -0.646984E-05 0.936121E-05 + Pulay + GGA : -0.998746E-02 0.113746E+00 -0.145790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.695725E-03 -0.802137E-03 -0.883246E-03 + atom # 320 + Hellmann-Feynman : 0.297201E-01 0.171008E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264997E-04 0.542190E-04 0.667240E-02 + Hartree pot. SCF incomplete : 0.436830E-06 -0.689825E-06 -0.236553E-05 + Pulay + GGA : -0.296011E-01 -0.170352E-01 0.142138E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.145908E-03 0.119073E-03 0.876956E-01 + atom # 321 + Hellmann-Feynman : 0.592070E-01 0.795176E-01 0.243438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394278E-04 0.796554E-04 0.206423E-02 + Hartree pot. SCF incomplete : 0.374274E-05 -0.944419E-06 -0.198903E-05 + Pulay + GGA : -0.596163E-01 -0.800683E-01 -0.248947E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.366132E-03 -0.471937E-03 -0.344742E-02 + atom # 322 + Hellmann-Feynman : 0.660836E-01 0.687112E-01 -0.211151E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125322E-02 0.436028E-03 -0.697767E-02 + Hartree pot. SCF incomplete : -0.206364E-06 0.111056E-04 0.151893E-04 + Pulay + GGA : -0.652902E-01 -0.691252E-01 0.217572E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : -0.460003E-03 0.331211E-04 0.572479E-01 + atom # 323 + Hellmann-Feynman : -0.149847E-01 -0.102122E-01 0.191803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133299E-03 -0.195927E-03 0.532552E-02 + Hartree pot. SCF incomplete : 0.813856E-07 0.555551E-06 0.212006E-05 + Pulay + GGA : 0.146931E-01 0.104897E-01 -0.192661E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.158175E-03 0.821665E-04 -0.325483E-02 + atom # 324 + Hellmann-Feynman : -0.129764E+00 -0.459767E-01 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640994E-03 0.278719E-03 -0.197345E-02 + Hartree pot. SCF incomplete : -0.204702E-07 0.802700E-08 -0.614159E-05 + Pulay + GGA : 0.124347E+00 0.449324E-01 -0.144359E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.477663E-02 -0.765551E-03 -0.676029E-01 + atom # 325 + Hellmann-Feynman : 0.490859E-01 -0.412814E-01 -0.134999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137965E-06 -0.941151E-05 -0.634407E-04 + Hartree pot. SCF incomplete : 0.402532E-06 -0.801172E-06 -0.779596E-06 + Pulay + GGA : -0.490276E-01 0.412206E-01 0.135051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.588633E-04 -0.709929E-04 -0.124619E-04 + atom # 326 + Hellmann-Feynman : -0.220337E-01 -0.682832E-01 -0.158390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.586272E-05 0.155662E-05 -0.153460E-02 + Hartree pot. SCF incomplete : 0.174579E-06 0.692246E-07 0.104493E-05 + Pulay + GGA : 0.220641E-01 0.656528E-01 0.131524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.247418E-04 -0.262878E-02 -0.283996E-01 + atom # 327 + Hellmann-Feynman : -0.613849E-01 -0.296771E-01 -0.673430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217724E-05 0.294123E-05 -0.258109E-04 + Hartree pot. SCF incomplete : 0.213468E-07 0.502963E-06 0.565519E-05 + Pulay + GGA : 0.606661E-01 0.278478E-01 0.633739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.716661E-03 -0.182585E-02 -0.397108E-01 + atom # 328 + Hellmann-Feynman : 0.317228E-04 -0.361848E-01 0.536850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182624E-04 -0.647235E-05 0.861032E-04 + Hartree pot. SCF incomplete : 0.431945E-06 -0.402493E-06 -0.121723E-05 + Pulay + GGA : -0.191022E-03 0.364002E-01 -0.535921E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.177130E-03 0.208522E-03 0.101341E-02 + atom # 329 + Hellmann-Feynman : 0.564143E-03 -0.783923E-02 0.460057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285877E-05 -0.512248E-05 0.204560E-03 + Hartree pot. SCF incomplete : -0.231784E-05 0.253133E-05 0.164274E-05 + Pulay + GGA : -0.491510E-03 0.787792E-02 -0.459361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : 0.674565E-04 0.360964E-04 0.901888E-03 + atom # 330 + Hellmann-Feynman : -0.556114E-01 0.266814E-01 -0.453056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.733133E-06 0.535397E-05 -0.120659E-03 + Hartree pot. SCF incomplete : -0.228826E-05 0.282190E-05 0.678590E-06 + Pulay + GGA : 0.556623E-01 -0.266083E-01 0.453586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : 0.493336E-04 0.812993E-04 0.410281E-03 + atom # 331 + Hellmann-Feynman : 0.124352E+00 -0.741688E-02 0.601253E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530298E-05 -0.207670E-05 0.267423E-03 + Hartree pot. SCF incomplete : -0.281509E-05 0.249424E-05 0.993958E-07 + Pulay + GGA : -0.124701E+00 0.768428E-02 -0.601375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.347099E-03 0.267816E-03 0.144537E-03 + atom # 332 + Hellmann-Feynman : -0.888712E-01 0.351530E-01 -0.535351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106565E-04 -0.767952E-05 -0.266644E-03 + Hartree pot. SCF incomplete : 0.456349E-06 -0.464611E-06 0.624111E-06 + Pulay + GGA : 0.884023E-01 -0.350023E-01 0.535419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.479033E-03 0.142522E-03 -0.198017E-03 + atom # 333 + Hellmann-Feynman : -0.947159E-01 0.653811E-01 0.144992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162765E-04 0.155638E-04 -0.137103E-03 + Hartree pot. SCF incomplete : -0.115071E-05 0.214007E-05 -0.102491E-05 + Pulay + GGA : 0.936777E-01 -0.655849E-01 -0.145724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.105564E-02 -0.186114E-03 -0.870224E-03 + atom # 334 + Hellmann-Feynman : 0.107632E+00 0.335240E-01 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195966E-04 0.119831E-03 0.643792E-02 + Hartree pot. SCF incomplete : -0.551064E-06 0.824280E-06 -0.166787E-05 + Pulay + GGA : -0.107081E+00 -0.336674E-01 0.142625E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.569824E-03 -0.227061E-04 0.882359E-01 + atom # 335 + Hellmann-Feynman : 0.985796E-01 0.115651E-01 0.243432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887452E-04 -0.362880E-05 0.206439E-02 + Hartree pot. SCF incomplete : 0.750722E-05 -0.698499E-05 -0.242921E-05 + Pulay + GGA : -0.992918E-01 -0.116196E-01 -0.248959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.615991E-03 -0.650765E-04 -0.346541E-02 + atom # 336 + Hellmann-Feynman : 0.927590E-01 0.225985E-01 -0.211139E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270331E-03 -0.127450E-02 -0.696135E-02 + Hartree pot. SCF incomplete : 0.136652E-07 -0.662446E-06 0.678851E-05 + Pulay + GGA : -0.926705E-01 -0.217789E-01 0.217557E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : -0.181825E-03 -0.455581E-03 0.572259E-01 + atom # 337 + Hellmann-Feynman : -0.816208E-01 -0.207890E-01 0.190774E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287770E-03 -0.259498E-03 0.523152E-02 + Hartree pot. SCF incomplete : 0.348975E-06 0.230380E-06 0.148498E-05 + Pulay + GGA : 0.778210E-01 0.209165E-01 -0.191793E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.351173E-02 -0.131802E-03 -0.495509E-02 + atom # 338 + Hellmann-Feynman : -0.149771E+00 -0.218925E-01 0.144464E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702580E-03 -0.200551E-03 -0.120868E-02 + Hartree pot. SCF incomplete : -0.659432E-06 0.204096E-06 -0.613526E-05 + Pulay + GGA : 0.142893E+00 0.214225E-01 -0.145082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.617689E-02 -0.670375E-03 -0.629663E-01 + atom # 339 + Hellmann-Feynman : -0.232060E-02 -0.644529E-01 -0.188518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130675E-05 0.136044E-04 -0.831278E-04 + Hartree pot. SCF incomplete : 0.188403E-05 -0.173516E-05 -0.745736E-06 + Pulay + GGA : 0.239319E-02 0.644204E-01 0.188478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.757852E-04 -0.206534E-04 -0.123674E-03 + atom # 340 + Hellmann-Feynman : -0.560890E-01 -0.188218E-02 -0.209094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251677E-04 0.169093E-04 -0.152213E-02 + Hartree pot. SCF incomplete : 0.442698E-06 0.753023E-06 0.114138E-05 + Pulay + GGA : 0.543555E-01 0.242071E-02 0.178785E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.175815E-02 0.556195E-03 -0.318299E-01 + atom # 341 + Hellmann-Feynman : -0.536096E-01 -0.139374E-01 -0.650536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257093E-04 0.131147E-04 -0.356902E-04 + Hartree pot. SCF incomplete : 0.185755E-06 -0.511234E-06 0.538980E-05 + Pulay + GGA : 0.518693E-01 0.131784E-01 0.611840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.176585E-02 -0.746387E-03 -0.387263E-01 + atom # 342 + Hellmann-Feynman : -0.539411E-02 -0.508742E-01 0.433872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.575837E-05 0.578109E-05 0.116644E-03 + Hartree pot. SCF incomplete : 0.575511E-06 -0.277229E-05 0.163384E-05 + Pulay + GGA : 0.518438E-02 0.510040E-01 -0.433053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.203399E-03 0.132789E-03 0.937457E-03 + atom # 343 + Hellmann-Feynman : 0.125912E-01 -0.854851E-02 0.448721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115926E-04 0.119695E-04 0.171382E-03 + Hartree pot. SCF incomplete : 0.159314E-05 -0.308404E-05 0.141511E-05 + Pulay + GGA : -0.124732E-01 0.850779E-02 -0.448262E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : 0.131208E-03 -0.318380E-04 0.632455E-03 + atom # 344 + Hellmann-Feynman : 0.175495E-01 -0.672754E-01 -0.485406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.709617E-05 0.116019E-04 -0.122089E-03 + Hartree pot. SCF incomplete : 0.101465E-05 -0.331062E-05 0.526792E-07 + Pulay + GGA : -0.175674E-01 0.673051E-01 0.485776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.985813E-05 0.379584E-04 0.248115E-03 + atom # 345 + Hellmann-Feynman : 0.739966E-01 -0.114157E-01 0.765641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179519E-04 -0.157544E-04 0.248044E-03 + Hartree pot. SCF incomplete : -0.423672E-06 0.936724E-06 0.201728E-05 + Pulay + GGA : -0.738550E-01 0.114784E-01 -0.765318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.123202E-03 0.478080E-04 0.572751E-03 + atom # 346 + Hellmann-Feynman : -0.542419E-01 -0.209751E-01 -0.487784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753712E-05 0.584396E-06 -0.228924E-03 + Hartree pot. SCF incomplete : -0.127047E-06 0.207751E-06 0.551629E-06 + Pulay + GGA : 0.538577E-01 0.211133E-01 0.488059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.376746E-03 0.139019E-03 0.460257E-04 + atom # 347 + Hellmann-Feynman : 0.768778E-02 -0.323522E-01 0.175008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137619E-04 -0.249268E-06 -0.177033E-03 + Hartree pot. SCF incomplete : -0.338160E-06 -0.243013E-05 -0.650485E-06 + Pulay + GGA : -0.842707E-02 0.324791E-01 -0.175424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.753393E-03 0.124202E-03 -0.593165E-03 + atom # 348 + Hellmann-Feynman : 0.122461E+00 -0.626872E-01 -0.142055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115115E-03 -0.158733E-02 0.912840E-02 + Hartree pot. SCF incomplete : 0.446291E-06 -0.144654E-05 0.108096E-05 + Pulay + GGA : -0.121939E+00 0.637635E-01 0.142842E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : 0.637894E-03 -0.512556E-03 0.878750E-01 + atom # 349 + Hellmann-Feynman : 0.203251E+00 0.555546E-02 0.271210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180908E-04 0.157309E-04 0.185340E-02 + Hartree pot. SCF incomplete : -0.344240E-05 0.139378E-06 -0.278007E-05 + Pulay + GGA : -0.203255E+00 -0.563743E-02 -0.275254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : -0.261947E-04 -0.660996E-04 -0.219307E-02 + atom # 350 + Hellmann-Feynman : 0.246024E+00 -0.327359E-01 -0.198371E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.663825E-03 -0.191753E-02 -0.841866E-02 + Hartree pot. SCF incomplete : -0.144907E-05 -0.977238E-06 0.773130E-05 + Pulay + GGA : -0.246211E+00 0.343270E-01 0.204837E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : 0.475477E-03 -0.327330E-03 0.562525E-01 + atom # 351 + Hellmann-Feynman : 0.730545E-02 -0.411027E-02 0.181873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138629E-03 -0.987975E-04 0.544766E-02 + Hartree pot. SCF incomplete : 0.331171E-06 0.148381E-08 0.307050E-05 + Pulay + GGA : -0.834082E-02 0.470756E-02 -0.182845E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.896414E-03 0.498494E-03 -0.426679E-02 + atom # 352 + Hellmann-Feynman : -0.804062E-01 0.464699E-01 0.144443E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427222E-03 -0.287050E-03 -0.226935E-02 + Hartree pot. SCF incomplete : -0.330722E-06 -0.218704E-06 -0.481006E-05 + Pulay + GGA : 0.764374E-01 -0.441768E-01 -0.145056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.354194E-02 0.200590E-02 -0.635247E-01 + atom # 353 + Hellmann-Feynman : -0.165463E-02 0.976610E-03 -0.147430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301087E-05 0.230620E-05 -0.583752E-04 + Hartree pot. SCF incomplete : -0.120447E-05 -0.113020E-04 -0.876531E-05 + Pulay + GGA : 0.171843E-02 -0.998012E-03 0.147202E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.595887E-04 -0.303970E-04 -0.294782E-03 + atom # 354 + Hellmann-Feynman : -0.442967E-01 -0.346660E-01 -0.240180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114257E-04 -0.159289E-04 -0.151056E-02 + Hartree pot. SCF incomplete : 0.354918E-06 0.203169E-08 0.535137E-06 + Pulay + GGA : 0.419214E-01 0.335084E-01 0.209984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.236355E-02 -0.117348E-02 -0.317060E-01 + atom # 355 + Hellmann-Feynman : 0.310554E-01 -0.180122E-01 -0.649135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.931683E-05 -0.427942E-05 -0.369770E-04 + Hartree pot. SCF incomplete : 0.146606E-05 -0.743509E-06 0.379297E-05 + Pulay + GGA : -0.304160E-01 0.176172E-01 0.609444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.650228E-03 -0.399951E-03 -0.397240E-01 + atom # 356 + Hellmann-Feynman : 0.811219E-01 -0.467710E-01 0.433093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.876043E-05 -0.538247E-05 0.724996E-04 + Hartree pot. SCF incomplete : 0.963899E-07 0.681797E-05 -0.912793E-05 + Pulay + GGA : -0.811491E-01 0.467861E-01 -0.432393E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.183848E-04 0.165899E-04 0.762860E-03 + atom # 357 + Hellmann-Feynman : -0.300485E-03 -0.426969E-01 0.466500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.903692E-05 -0.133530E-04 0.186184E-03 + Hartree pot. SCF incomplete : -0.473556E-05 0.104073E-04 0.977759E-06 + Pulay + GGA : 0.314380E-03 0.426867E-01 -0.466320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : 0.181965E-04 -0.131278E-04 0.367157E-03 + atom # 358 + Hellmann-Feynman : -0.875024E-02 0.488797E-02 -0.391104E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159182E-04 -0.959015E-05 -0.109986E-03 + Hartree pot. SCF incomplete : -0.110164E-05 0.388756E-05 -0.201003E-05 + Pulay + GGA : 0.862799E-02 -0.481424E-02 0.391180E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.107426E-03 0.680226E-04 -0.359176E-04 + atom # 359 + Hellmann-Feynman : -0.831761E-02 0.468452E-02 0.620280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251554E-05 0.101830E-05 0.372866E-03 + Hartree pot. SCF incomplete : 0.491844E-05 0.286374E-05 0.385958E-05 + Pulay + GGA : 0.835478E-02 -0.472211E-02 -0.620834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.446086E-04 -0.337094E-04 -0.176718E-03 + atom # 360 + Hellmann-Feynman : -0.385294E-02 -0.268358E-01 -0.418949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110851E-04 0.788850E-05 -0.231604E-03 + Hartree pot. SCF incomplete : -0.262309E-06 -0.129712E-07 0.963224E-06 + Pulay + GGA : 0.372837E-02 0.269631E-01 0.419639E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.113747E-03 0.135118E-03 0.459577E-03 + atom # 361 + Hellmann-Feynman : 0.369270E-01 -0.213686E-01 0.132264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107794E-04 -0.663039E-05 -0.193908E-03 + Hartree pot. SCF incomplete : -0.277800E-06 0.147004E-05 0.803816E-06 + Pulay + GGA : -0.369538E-01 0.213937E-01 -0.131283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.162480E-04 0.199416E-04 0.787472E-03 + atom # 362 + Hellmann-Feynman : 0.805429E-01 -0.467381E-01 -0.144109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426525E-03 -0.207734E-03 0.587955E-02 + Hartree pot. SCF incomplete : 0.139192E-05 0.302302E-06 -0.189710E-05 + Pulay + GGA : -0.803292E-01 0.465951E-01 0.144938E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.641676E-03 -0.350396E-03 0.888016E-01 + atom # 363 + Hellmann-Feynman : 0.601156E-01 -0.374253E-01 0.247942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.440890E-04 0.255666E-04 0.204436E-02 + Hartree pot. SCF incomplete : 0.795462E-05 0.681568E-05 -0.148465E-05 + Pulay + GGA : -0.597740E-01 0.375418E-01 -0.252035E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.393641E-03 0.148835E-03 -0.205056E-02 + atom # 364 + Hellmann-Feynman : 0.398571E-01 -0.233469E-01 -0.184065E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117192E-02 -0.653410E-03 -0.746774E-02 + Hartree pot. SCF incomplete : 0.140979E-05 0.378010E-05 0.649960E-05 + Pulay + GGA : -0.401880E-01 0.235130E-01 0.190752E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.842483E-03 -0.483604E-03 0.594061E-01 + atom # 365 + Hellmann-Feynman : 0.831834E-05 0.862588E-02 0.181866E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133215E-07 0.141395E-03 0.544788E-02 + Hartree pot. SCF incomplete : 0.142203E-07 -0.672715E-07 0.247588E-05 + Pulay + GGA : -0.850883E-05 -0.982503E-02 -0.182838E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.189583E-06 -0.105782E-02 -0.427108E-02 + atom # 366 + Hellmann-Feynman : 0.272640E-01 0.157777E-01 0.144240E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201471E-03 0.751380E-04 -0.297759E-02 + Hartree pot. SCF incomplete : -0.911996E-06 -0.876783E-07 -0.437874E-05 + Pulay + GGA : -0.269745E-01 -0.156146E-01 -0.144859E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.490066E-03 0.238079E-03 -0.648660E-01 + atom # 367 + Hellmann-Feynman : -0.108858E-04 -0.196444E-02 -0.147319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.632561E-08 -0.270781E-05 -0.582887E-04 + Hartree pot. SCF incomplete : 0.112293E-06 0.157964E-05 0.100126E-04 + Pulay + GGA : 0.104260E-04 0.203642E-02 0.147073E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.341209E-06 0.708540E-04 -0.294593E-03 + atom # 368 + Hellmann-Feynman : 0.780768E-05 0.723233E-04 -0.230421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431152E-08 0.221847E-06 -0.149645E-02 + Hartree pot. SCF incomplete : -0.582668E-07 -0.188366E-05 -0.402015E-05 + Pulay + GGA : -0.838767E-05 -0.111541E-03 0.203372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.642562E-06 -0.408793E-04 -0.285493E-01 + atom # 369 + Hellmann-Feynman : 0.533394E-01 0.307798E-01 -0.619469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215667E-05 -0.631790E-07 -0.449204E-04 + Hartree pot. SCF incomplete : -0.520594E-05 0.324055E-05 0.136412E-04 + Pulay + GGA : -0.523291E-01 -0.302226E-01 0.584066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.100292E-02 0.560346E-03 -0.354338E-01 + atom # 370 + Hellmann-Feynman : 0.144847E-05 0.936590E-01 0.433124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137800E-07 0.101156E-04 0.731121E-04 + Hartree pot. SCF incomplete : 0.574764E-07 0.125809E-05 -0.521576E-05 + Pulay + GGA : -0.123804E-05 -0.936758E-01 -0.432436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.254130E-06 -0.545024E-05 0.756443E-03 + atom # 371 + Hellmann-Feynman : 0.893847E-05 0.720475E-04 0.362473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.683629E-08 0.276813E-06 0.179223E-03 + Hartree pot. SCF incomplete : -0.617391E-07 0.103889E-04 -0.220998E-05 + Pulay + GGA : -0.929729E-05 -0.752114E-04 -0.362579E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.413722E-06 0.750187E-05 0.706929E-04 + atom # 372 + Hellmann-Feynman : 0.144404E-01 0.837210E-02 -0.384261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927558E-05 -0.550609E-05 -0.122817E-03 + Hartree pot. SCF incomplete : 0.810350E-05 -0.147165E-05 0.364083E-05 + Pulay + GGA : -0.145126E-01 -0.839530E-02 0.384128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.734449E-04 -0.301761E-04 -0.252862E-03 + atom # 373 + Hellmann-Feynman : 0.277816E-05 -0.961767E-02 0.620206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117037E-09 0.283754E-05 0.371786E-03 + Hartree pot. SCF incomplete : -0.417643E-07 0.259274E-05 0.631323E-05 + Pulay + GGA : -0.194757E-05 0.968070E-02 -0.620774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.788940E-06 0.684594E-04 -0.190171E-03 + atom # 374 + Hellmann-Feynman : -0.149143E-04 -0.491785E-04 -0.381748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127150E-07 -0.421543E-06 -0.213666E-03 + Hartree pot. SCF incomplete : 0.799550E-08 -0.292130E-05 0.566499E-05 + Pulay + GGA : 0.142879E-04 0.583173E-04 0.382041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.605651E-06 0.579595E-05 0.859287E-04 + atom # 375 + Hellmann-Feynman : 0.198171E-01 0.113100E-01 0.137460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113162E-04 -0.726320E-05 -0.129005E-03 + Hartree pot. SCF incomplete : 0.781085E-05 0.257477E-05 0.724980E-05 + Pulay + GGA : -0.199039E-01 -0.113461E-01 -0.137083E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.903508E-04 -0.407692E-04 0.255023E-03 + atom # 376 + Hellmann-Feynman : -0.115297E-03 0.930344E-01 -0.144111E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450915E-07 0.535110E-03 0.588309E-02 + Hartree pot. SCF incomplete : 0.221025E-07 0.238663E-07 -0.403398E-05 + Pulay + GGA : 0.525843E-04 -0.927177E-01 0.144940E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.626452E-04 0.851869E-03 0.887746E-01 + atom # 377 + Hellmann-Feynman : -0.787808E-05 -0.207546E-03 0.334618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151283E-06 0.307987E-05 0.208381E-02 + Hartree pot. SCF incomplete : -0.367112E-08 0.506856E-05 -0.117877E-05 + Pulay + GGA : 0.548603E-05 0.191604E-03 -0.339637E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.254700E-05 -0.779284E-05 -0.293655E-02 + atom # 378 + Hellmann-Feynman : 0.103950E-01 0.566728E-02 -0.179675E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205609E-03 0.135240E-03 -0.654372E-02 + Hartree pot. SCF incomplete : -0.104183E-04 -0.551661E-05 0.146139E-04 + Pulay + GGA : -0.105902E-01 -0.584087E-02 0.186191E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : -0.981675E-07 -0.438624E-04 0.586280E-01 + atom # 379 + Hellmann-Feynman : -0.589818E-01 -0.600124E-01 0.190785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646691E-04 0.350587E-03 0.523105E-02 + Hartree pot. SCF incomplete : 0.114779E-06 0.546179E-06 0.181115E-05 + Pulay + GGA : 0.571904E-01 0.566556E-01 -0.191804E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.185596E-02 -0.300564E-02 -0.495604E-02 + atom # 380 + Hellmann-Feynman : -0.228282E-04 -0.925736E-01 0.144445E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214374E-07 0.452172E-03 -0.226894E-02 + Hartree pot. SCF incomplete : -0.150019E-08 -0.251017E-06 -0.384208E-05 + Pulay + GGA : 0.226309E-04 0.879872E-01 -0.145058E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : -0.177433E-06 -0.413445E-02 -0.635155E-01 + atom # 381 + Hellmann-Feynman : -0.571294E-01 0.302344E-01 -0.188477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118335E-04 -0.428403E-05 -0.831092E-04 + Hartree pot. SCF incomplete : -0.758020E-05 0.244385E-05 -0.327471E-05 + Pulay + GGA : 0.571439E-01 -0.301543E-01 0.188440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.187582E-04 0.782758E-04 -0.123160E-03 + atom # 382 + Hellmann-Feynman : -0.521502E-01 -0.209761E-01 -0.240208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818032E-05 0.181793E-04 -0.151038E-02 + Hartree pot. SCF incomplete : -0.118422E-05 0.579298E-06 -0.297389E-05 + Pulay + GGA : 0.499957E-01 0.194344E-01 0.210014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.216387E-02 -0.152292E-02 -0.317082E-01 + atom # 383 + Hellmann-Feynman : -0.200929E-04 0.359992E-01 -0.649224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718451E-08 0.120276E-04 -0.368021E-04 + Hartree pot. SCF incomplete : -0.264407E-08 -0.601691E-06 0.842030E-05 + Pulay + GGA : 0.186263E-04 -0.352722E-01 0.609525E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.147645E-05 0.738406E-03 -0.397275E-01 + atom # 384 + Hellmann-Feynman : -0.468850E-01 0.207694E-01 0.433884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.791027E-05 0.260505E-05 0.117581E-03 + Hartree pot. SCF incomplete : 0.536582E-05 -0.323572E-05 -0.997332E-05 + Pulay + GGA : 0.468797E-01 -0.209913E-01 -0.433057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : 0.792683E-05 -0.222497E-03 0.934751E-03 + atom # 385 + Hellmann-Feynman : -0.370982E-01 0.211081E-01 0.466445E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.724496E-05 0.149647E-04 0.186271E-03 + Hartree pot. SCF incomplete : -0.559583E-04 0.972028E-07 0.212286E-05 + Pulay + GGA : 0.371608E-01 -0.210939E-01 -0.466265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : -0.591220E-06 0.292098E-04 0.368646E-03 + atom # 386 + Hellmann-Feynman : -0.232534E-04 -0.101563E-01 -0.391132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125657E-07 0.188614E-04 -0.109672E-03 + Hartree pot. SCF incomplete : -0.748353E-08 -0.146295E-05 -0.103773E-04 + Pulay + GGA : 0.235243E-04 0.100209E-01 0.391220E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.250791E-06 -0.117954E-03 -0.316850E-04 + atom # 387 + Hellmann-Feynman : 0.271151E-01 0.697426E-01 0.765655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241865E-04 -0.673961E-05 0.246835E-03 + Hartree pot. SCF incomplete : 0.111730E-04 0.480873E-05 -0.528475E-05 + Pulay + GGA : -0.269951E-01 -0.696148E-01 -0.765325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : 0.107014E-03 0.125849E-03 0.571970E-03 + atom # 388 + Hellmann-Feynman : -0.252464E-01 0.101362E-01 -0.418919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126777E-04 0.492433E-05 -0.232159E-03 + Hartree pot. SCF incomplete : 0.383128E-06 0.327600E-07 0.246168E-05 + Pulay + GGA : 0.252871E-01 -0.102865E-01 0.419608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.537699E-04 -0.145354E-03 0.458880E-03 + atom # 389 + Hellmann-Feynman : -0.916056E-06 0.426523E-01 0.132270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487581E-09 0.119857E-04 -0.193941E-03 + Hartree pot. SCF incomplete : -0.277571E-07 -0.150010E-05 0.126344E-05 + Pulay + GGA : 0.181831E-05 -0.426641E-01 -0.131297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.874988E-06 -0.136948E-05 0.780731E-03 + atom # 390 + Hellmann-Feynman : 0.715283E-02 0.137596E+00 -0.142056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136660E-02 0.977037E-03 0.915666E-02 + Hartree pot. SCF incomplete : -0.554690E-05 -0.110211E-05 -0.736630E-05 + Pulay + GGA : -0.596288E-02 -0.137708E+00 0.142842E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.182192E-03 0.863735E-03 0.878167E-01 + atom # 391 + Hellmann-Feynman : -0.208561E-02 0.704291E-01 0.247990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.402486E-04 0.262663E-04 0.204250E-02 + Hartree pot. SCF incomplete : 0.104435E-04 0.304272E-06 -0.191912E-05 + Pulay + GGA : 0.233138E-02 -0.701511E-01 -0.252086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.296462E-03 0.304566E-03 -0.205539E-02 + atom # 392 + Hellmann-Feynman : 0.958334E-04 0.456889E-01 -0.184066E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472415E-06 0.136118E-02 -0.746606E-02 + Hartree pot. SCF incomplete : 0.118416E-06 -0.262736E-05 0.425868E-05 + Pulay + GGA : -0.664759E-04 -0.461418E-01 0.190757E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.299484E-04 0.905686E-03 0.594525E-01 + atom # 393 + Hellmann-Feynman : -0.453200E-01 -0.144034E+00 0.197846E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.905713E-04 0.252106E-03 0.488725E-02 + Hartree pot. SCF incomplete : 0.160662E-06 0.437065E-06 0.102504E-05 + Pulay + GGA : 0.430915E-01 0.137932E+00 -0.198768E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.213781E-02 -0.584925E-02 -0.433039E-02 + atom # 394 + Hellmann-Feynman : -0.938186E-01 -0.118623E+00 0.144462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213174E-03 0.646932E-03 -0.120858E-02 + Hartree pot. SCF incomplete : 0.289220E-06 -0.620060E-06 -0.523105E-05 + Pulay + GGA : 0.899758E-01 0.112891E+00 -0.145080E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.362936E-02 -0.508560E-02 -0.629781E-01 + atom # 395 + Hellmann-Feynman : 0.567577E-01 -0.512163E-01 -0.939648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238065E-04 0.201686E-05 -0.824093E-04 + Hartree pot. SCF incomplete : 0.133673E-05 -0.379511E-05 0.130571E-05 + Pulay + GGA : -0.567104E-01 0.512537E-01 0.940669E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : 0.248432E-04 0.355554E-04 0.209395E-04 + atom # 396 + Hellmann-Feynman : -0.295369E-01 -0.475688E-01 -0.209077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186444E-05 -0.299696E-04 -0.152215E-02 + Hartree pot. SCF incomplete : 0.231237E-06 0.122053E-05 -0.185453E-05 + Pulay + GGA : 0.291813E-01 0.457382E-01 0.178771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.353577E-03 -0.185933E-02 -0.318306E-01 + atom # 397 + Hellmann-Feynman : -0.388775E-01 -0.393963E-01 -0.650634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246953E-05 -0.267516E-04 -0.352613E-04 + Hartree pot. SCF incomplete : 0.591198E-06 -0.630110E-05 0.136614E-04 + Pulay + GGA : 0.373673E-01 0.382457E-01 0.611923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.151201E-02 -0.118366E-02 -0.387329E-01 + atom # 398 + Hellmann-Feynman : 0.885238E-01 -0.194380E-01 0.497305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466041E-05 0.309171E-05 0.109270E-03 + Hartree pot. SCF incomplete : -0.151029E-05 0.237386E-06 0.802855E-06 + Pulay + GGA : -0.884516E-01 0.193270E-01 -0.496449E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : 0.660454E-04 -0.107706E-03 0.966617E-03 + atom # 399 + Hellmann-Feynman : -0.106192E-02 0.153211E-01 0.448692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156989E-04 0.500103E-05 0.171072E-03 + Hartree pot. SCF incomplete : 0.586124E-05 -0.219566E-05 -0.345075E-06 + Pulay + GGA : 0.107225E-02 -0.151853E-01 -0.448228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.318894E-04 0.138602E-03 0.634918E-03 + atom # 400 + Hellmann-Feynman : -0.496796E-01 0.489339E-01 -0.485288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133733E-04 0.794217E-06 -0.121374E-03 + Hartree pot. SCF incomplete : 0.186476E-05 0.113237E-04 0.728680E-05 + Pulay + GGA : 0.496875E-01 -0.489584E-01 0.485656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : 0.231145E-04 -0.124212E-04 0.253320E-03 + atom # 401 + Hellmann-Feynman : -0.715171E-01 0.664762E-01 0.789469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107851E-04 0.164893E-04 0.344396E-03 + Hartree pot. SCF incomplete : -0.117883E-05 -0.372165E-05 0.346263E-05 + Pulay + GGA : 0.700719E-01 -0.675149E-01 -0.792499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.143562E-02 -0.102589E-02 -0.268239E-02 + atom # 402 + Hellmann-Feynman : -0.451626E-01 -0.363910E-01 -0.487839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520870E-05 0.590818E-05 -0.228538E-03 + Hartree pot. SCF incomplete : -0.580062E-06 0.239142E-05 0.128733E-05 + Pulay + GGA : 0.450817E-01 0.360021E-01 0.488112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.762660E-04 -0.380559E-03 0.455326E-04 + atom # 403 + Hellmann-Feynman : -0.242661E-01 0.230275E-01 0.175044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.562568E-05 -0.112901E-04 -0.175311E-03 + Hartree pot. SCF incomplete : -0.258613E-05 0.644981E-06 -0.728609E-06 + Pulay + GGA : 0.239942E-01 -0.237185E-01 -0.175463E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.280175E-03 -0.701670E-03 -0.594450E-03 + atom # 404 + Hellmann-Feynman : 0.230163E+00 0.360000E+00 -0.145755E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360539E-03 0.213311E-02 0.450416E-02 + Hartree pot. SCF incomplete : 0.569767E-06 0.373597E-07 -0.431873E-06 + Pulay + GGA : -0.234574E+00 -0.366655E+00 0.146515E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.477082E-02 -0.452108E-02 0.805318E-01 + atom # 405 + Hellmann-Feynman : 0.106546E+00 0.173314E+00 0.271275E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183998E-05 -0.241074E-04 0.185041E-02 + Hartree pot. SCF incomplete : -0.408084E-05 -0.121736E-05 -0.279258E-05 + Pulay + GGA : -0.106617E+00 -0.173241E+00 -0.275301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : -0.731900E-04 0.478411E-04 -0.217834E-02 + atom # 406 + Hellmann-Feynman : 0.949027E-01 0.229126E+00 -0.198382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136305E-02 0.156234E-02 -0.845943E-02 + Hartree pot. SCF incomplete : -0.552805E-05 -0.336888E-05 0.525835E-05 + Pulay + GGA : -0.935581E-01 -0.230097E+00 0.204859E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.239881E-04 0.588564E-03 0.563128E-01 + atom # 407 + Hellmann-Feynman : -0.147602E+00 0.329540E-01 0.197833E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280224E-03 -0.761637E-04 0.488749E-02 + Hartree pot. SCF incomplete : 0.408193E-06 -0.395365E-06 0.514843E-06 + Pulay + GGA : 0.141204E+00 -0.318370E-01 -0.198755E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.611808E-02 0.104045E-02 -0.433101E-02 + atom # 408 + Hellmann-Feynman : -0.103226E+00 -0.595340E-01 0.143999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.589368E-03 0.299267E-03 -0.972269E-03 + Hartree pot. SCF incomplete : -0.103046E-05 -0.545722E-06 -0.686028E-05 + Pulay + GGA : 0.979242E-01 0.564652E-01 -0.144606E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.471323E-02 -0.277004E-02 -0.617373E-01 + atom # 409 + Hellmann-Feynman : -0.159704E-01 0.746821E-01 -0.939046E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110039E-04 -0.203763E-04 -0.825281E-04 + Hartree pot. SCF incomplete : -0.814747E-06 0.292321E-05 -0.127614E-05 + Pulay + GGA : 0.160241E-01 -0.746597E-01 0.940087E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : 0.418725E-04 0.494173E-05 0.202804E-04 + atom # 410 + Hellmann-Feynman : -0.122437E+00 -0.707660E-01 -0.210150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.753388E-06 -0.245527E-06 -0.153939E-02 + Hartree pot. SCF incomplete : 0.135633E-05 0.294752E-07 0.845348E-06 + Pulay + GGA : 0.118691E+00 0.685612E-01 0.178539E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.374590E-02 -0.220504E-02 -0.331502E-01 + atom # 411 + Hellmann-Feynman : -0.597304E-02 -0.350846E-02 -0.650021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163627E-04 -0.830898E-05 -0.362414E-04 + Hartree pot. SCF incomplete : -0.518737E-06 0.249193E-05 0.352814E-05 + Pulay + GGA : 0.499948E-02 0.292649E-02 0.608665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.990444E-03 -0.587792E-03 -0.413889E-01 + atom # 412 + Hellmann-Feynman : 0.274091E-01 0.864596E-01 0.497350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218187E-06 -0.537546E-05 0.108923E-03 + Hartree pot. SCF incomplete : -0.315256E-06 0.474288E-06 -0.746085E-06 + Pulay + GGA : -0.274768E-01 -0.863334E-01 -0.496491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.678579E-04 0.121338E-03 0.966453E-03 + atom # 413 + Hellmann-Feynman : 0.287871E-02 0.166563E-02 0.450735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321761E-05 0.223205E-05 0.199787E-03 + Hartree pot. SCF incomplete : 0.408037E-05 -0.755719E-05 0.106895E-05 + Pulay + GGA : -0.283948E-02 -0.162647E-02 -0.450001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : 0.465260E-04 0.338349E-04 0.934725E-03 + atom # 414 + Hellmann-Feynman : 0.404264E-01 0.234005E-01 -0.504267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717238E-05 0.436361E-05 -0.138988E-03 + Hartree pot. SCF incomplete : -0.172328E-05 0.194558E-05 0.347883E-06 + Pulay + GGA : -0.403387E-01 -0.233489E-01 0.504718E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : 0.931600E-04 0.578978E-04 0.312929E-03 + atom # 415 + Hellmann-Feynman : 0.217433E-01 -0.953526E-01 0.789579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185122E-04 0.144947E-05 0.342756E-03 + Hartree pot. SCF incomplete : -0.158904E-06 0.104512E-05 0.894575E-07 + Pulay + GGA : -0.233976E-01 0.946279E-01 -0.792615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.163592E-02 -0.722231E-03 -0.269287E-02 + atom # 416 + Hellmann-Feynman : -0.178156E-01 -0.102742E-01 -0.499967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842608E-05 0.445669E-05 -0.252477E-03 + Hartree pot. SCF incomplete : -0.351583E-06 -0.219794E-06 0.199568E-06 + Pulay + GGA : 0.173788E-01 0.100314E-01 0.499797E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.428735E-03 -0.238573E-03 -0.421982E-03 + atom # 417 + Hellmann-Feynman : 0.546493E-01 0.316153E-01 0.811142E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120748E-04 0.670896E-05 -0.173154E-03 + Hartree pot. SCF incomplete : 0.486643E-06 0.230620E-05 -0.833865E-06 + Pulay + GGA : -0.556900E-01 -0.322042E-01 -0.828299E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.102812E-02 -0.579902E-03 -0.188966E-02 + atom # 418 + Hellmann-Feynman : 0.426778E+00 0.191074E-01 -0.145752E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160407E-02 -0.130521E-02 0.451782E-02 + Hartree pot. SCF incomplete : 0.127795E-05 0.992824E-06 0.129444E-05 + Pulay + GGA : -0.434658E+00 -0.195116E-01 0.146513E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.627464E-02 -0.170848E-02 0.806104E-01 + atom # 419 + Hellmann-Feynman : 0.898046E-01 0.517830E-01 0.354878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.866679E-04 0.501821E-04 0.205949E-02 + Hartree pot. SCF incomplete : -0.564551E-06 -0.537323E-05 -0.242275E-05 + Pulay + GGA : -0.910720E-01 -0.525027E-01 -0.361471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : -0.118135E-02 -0.674879E-03 -0.453655E-02 + atom # 420 + Hellmann-Feynman : 0.782382E+00 0.451441E+00 -0.120799E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.793231E-04 -0.237177E-04 -0.474555E-02 + Hartree pot. SCF incomplete : -0.257421E-05 -0.199419E-05 0.471428E-05 + Pulay + GGA : -0.783739E+00 -0.452268E+00 0.126159E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.143960E-02 -0.852583E-03 0.488573E-01 + atom # 421 + Hellmann-Feynman : -0.146047E+00 0.844175E-01 0.195096E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314230E-03 -0.200143E-03 0.486211E-02 + Hartree pot. SCF incomplete : 0.367894E-06 0.133761E-07 0.867193E-06 + Pulay + GGA : 0.139712E+00 -0.807610E-01 -0.196226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.602043E-02 0.345635E-02 -0.643240E-02 + atom # 422 + Hellmann-Feynman : -0.843632E-01 0.487130E-01 0.146167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460666E-03 -0.306877E-03 0.545268E-03 + Hartree pot. SCF incomplete : 0.152727E-07 -0.208294E-06 -0.561876E-05 + Pulay + GGA : 0.806061E-01 -0.465472E-01 -0.146740E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.329641E-02 0.185875E-02 -0.567631E-01 + atom # 423 + Hellmann-Feynman : 0.447134E-02 -0.251308E-02 -0.711546E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271855E-04 0.163281E-04 -0.911793E-04 + Hartree pot. SCF incomplete : 0.237867E-05 -0.296593E-05 -0.133318E-05 + Pulay + GGA : -0.439270E-02 0.247015E-02 0.712301E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : 0.538323E-04 -0.295630E-04 -0.170350E-04 + atom # 424 + Hellmann-Feynman : -0.754647E-01 0.283870E-01 -0.186114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195429E-04 -0.621434E-05 -0.153860E-02 + Hartree pot. SCF incomplete : 0.644603E-06 -0.293002E-06 0.693885E-06 + Pulay + GGA : 0.720235E-01 -0.278047E-01 0.154409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.346012E-02 0.575863E-03 -0.332427E-01 + atom # 425 + Hellmann-Feynman : -0.792328E-01 0.456145E-01 -0.705859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452326E-06 0.135945E-05 -0.454284E-04 + Hartree pot. SCF incomplete : -0.581099E-06 -0.396768E-06 0.516616E-05 + Pulay + GGA : 0.763628E-01 -0.439816E-01 0.662595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.287096E-02 0.163392E-02 -0.433046E-01 + atom # 426 + Hellmann-Feynman : 0.804642E-01 -0.464832E-01 0.516379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977741E-05 0.578881E-05 0.120205E-03 + Hartree pot. SCF incomplete : -0.364750E-06 -0.224978E-06 -0.333581E-06 + Pulay + GGA : -0.806563E-01 0.465985E-01 -0.515401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.202300E-03 0.120893E-03 0.109770E-02 + atom # 427 + Hellmann-Feynman : -0.292393E-01 0.191258E-01 0.494626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302307E-05 0.836255E-05 0.203157E-03 + Hartree pot. SCF incomplete : -0.113716E-05 0.347874E-05 0.244219E-06 + Pulay + GGA : 0.292800E-01 -0.190648E-01 -0.493927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : 0.426231E-04 0.727960E-04 0.902804E-03 + atom # 428 + Hellmann-Feynman : -0.339320E-01 0.194683E-01 -0.526055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110085E-04 0.647577E-05 -0.147267E-03 + Hartree pot. SCF incomplete : -0.475684E-06 0.520398E-06 0.121614E-06 + Pulay + GGA : 0.339604E-01 -0.194854E-01 0.526796E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : 0.170062E-04 -0.100410E-04 0.594297E-03 + atom # 429 + Hellmann-Feynman : -0.475147E-01 0.272733E-01 0.808106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.699417E-05 -0.460754E-05 0.265420E-03 + Hartree pot. SCF incomplete : 0.455811E-06 0.575158E-06 0.189055E-05 + Pulay + GGA : 0.467716E-01 -0.268406E-01 -0.811238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.735660E-03 0.428629E-03 -0.286503E-02 + atom # 430 + Hellmann-Feynman : 0.588385E-01 -0.133840E-01 -0.512203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123574E-04 -0.195915E-04 -0.248124E-03 + Hartree pot. SCF incomplete : -0.883227E-06 -0.152646E-06 -0.123920E-06 + Pulay + GGA : -0.592432E-01 0.134524E-01 0.512198E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.393269E-03 0.486038E-04 -0.253185E-03 + atom # 431 + Hellmann-Feynman : -0.381157E-01 0.220279E-01 0.133269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254600E-04 -0.154960E-04 -0.159233E-03 + Hartree pot. SCF incomplete : -0.127297E-06 -0.373117E-06 0.121248E-05 + Pulay + GGA : 0.375547E-01 -0.216892E-01 -0.135068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.535657E-03 0.322851E-03 -0.195710E-02 + atom # 432 + Hellmann-Feynman : 0.101070E+01 -0.583078E+00 -0.137164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531892E-02 -0.302970E-02 0.579994E-02 + Hartree pot. SCF incomplete : 0.627036E-06 -0.144427E-05 0.798523E-06 + Pulay + GGA : -0.102621E+01 0.592006E+00 0.137864E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.101900E-01 0.589759E-02 0.758518E-01 + atom # 433 + Hellmann-Feynman : -0.274762E+00 -0.785799E-01 0.233557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105812E-03 -0.189394E-03 0.203456E-02 + Hartree pot. SCF incomplete : 0.279683E-05 0.319628E-06 -0.196268E-05 + Pulay + GGA : 0.273523E+00 0.781657E-01 -0.242870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.134227E-02 -0.603319E-03 -0.728014E-02 + atom # 434 + Hellmann-Feynman : 0.707487E-01 -0.410133E-01 -0.249562E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110216E-02 -0.628030E-03 -0.130881E-01 + Hartree pot. SCF incomplete : 0.142544E-06 -0.141478E-05 0.541294E-05 + Pulay + GGA : -0.743978E-01 0.431292E-01 0.254324E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.254681E-02 0.148646E-02 0.345322E-01 + atom # 435 + Hellmann-Feynman : -0.227002E-01 0.812791E-01 0.190775E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352558E-03 -0.147791E-03 0.523109E-02 + Hartree pot. SCF incomplete : 0.331680E-06 -0.520977E-06 0.166417E-05 + Pulay + GGA : 0.206892E-01 -0.780518E-01 -0.191794E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.165810E-02 0.307898E-02 -0.495684E-02 + atom # 436 + Hellmann-Feynman : -0.559793E-01 0.140673E+00 0.144461E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489447E-03 -0.568830E-03 -0.120860E-02 + Hartree pot. SCF incomplete : -0.512638E-06 0.488933E-07 -0.623183E-05 + Pulay + GGA : 0.529425E-01 -0.134481E+00 -0.145079E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.254787E-02 0.562328E-02 -0.629767E-01 + atom # 437 + Hellmann-Feynman : 0.546989E-01 0.342105E-01 -0.188631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104687E-04 -0.685092E-05 -0.831411E-04 + Hartree pot. SCF incomplete : -0.897609E-06 0.225919E-05 0.120373E-05 + Pulay + GGA : -0.546282E-01 -0.342596E-01 0.188588E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : 0.593446E-04 -0.537137E-04 -0.124677E-03 + atom # 438 + Hellmann-Feynman : -0.121704E-01 0.692785E-02 -0.160236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270522E-04 0.157342E-04 -0.152645E-02 + Hartree pot. SCF incomplete : 0.559171E-07 0.329459E-06 -0.287859E-07 + Pulay + GGA : 0.116547E-01 -0.667603E-02 0.132889E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.542674E-03 0.267879E-03 -0.288729E-01 + atom # 439 + Hellmann-Feynman : -0.147843E-01 0.533552E-01 -0.650540E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232527E-04 0.173275E-04 -0.358886E-04 + Hartree pot. SCF incomplete : 0.166814E-05 -0.172753E-05 0.341711E-05 + Pulay + GGA : 0.145507E-01 -0.514994E-01 0.611843E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.255168E-03 0.187136E-02 -0.387295E-01 + atom # 440 + Hellmann-Feynman : 0.413226E-01 0.301878E-01 0.433862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216580E-05 -0.820866E-05 0.117057E-03 + Hartree pot. SCF incomplete : 0.701088E-06 0.172423E-06 0.271304E-06 + Pulay + GGA : -0.415339E-01 -0.300605E-01 -0.433051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.212829E-03 0.119259E-03 0.928453E-03 + atom # 441 + Hellmann-Feynman : 0.315468E-01 -0.182928E-01 0.510336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116193E-04 -0.675546E-05 0.193469E-03 + Hartree pot. SCF incomplete : -0.364314E-05 0.750893E-05 0.259116E-06 + Pulay + GGA : -0.314934E-01 0.182614E-01 -0.509810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : 0.613756E-04 -0.306515E-04 0.719569E-03 + atom # 442 + Hellmann-Feynman : 0.671076E-01 0.183432E-01 -0.485212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627598E-05 -0.125445E-04 -0.122012E-03 + Hartree pot. SCF incomplete : 0.156147E-06 -0.539626E-06 -0.402216E-06 + Pulay + GGA : -0.671369E-01 -0.183285E-01 0.485581E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.354704E-04 0.161780E-05 0.246209E-03 + atom # 443 + Hellmann-Feynman : 0.468788E-01 -0.583713E-01 0.765659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586206E-05 0.248510E-04 0.248625E-03 + Hartree pot. SCF incomplete : -0.207049E-06 -0.107431E-04 -0.643427E-05 + Pulay + GGA : -0.468520E-01 0.582323E-01 -0.765339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.324912E-04 -0.124878E-03 0.562067E-03 + atom # 444 + Hellmann-Feynman : -0.100371E-01 0.570143E-02 -0.505294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114058E-04 0.598832E-05 -0.226167E-03 + Hartree pot. SCF incomplete : -0.456740E-06 -0.111347E-06 0.578887E-07 + Pulay + GGA : 0.964275E-02 -0.547393E-02 0.505674E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.406255E-03 0.233386E-03 0.153113E-03 + atom # 445 + Hellmann-Feynman : 0.319563E-01 0.947473E-02 0.175034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.797712E-05 0.108943E-04 -0.176713E-03 + Hartree pot. SCF incomplete : -0.178471E-06 0.138784E-05 0.146337E-05 + Pulay + GGA : -0.324282E-01 -0.888338E-02 -0.175449E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.480060E-03 0.603632E-03 -0.590684E-03 + atom # 446 + Hellmann-Feynman : 0.115390E+00 -0.750830E-01 -0.142052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146614E-02 0.755306E-03 0.912611E-02 + Hartree pot. SCF incomplete : 0.418395E-06 0.461078E-05 -0.994327E-05 + Pulay + GGA : -0.116081E+00 0.740548E-01 0.142840E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.775434E-03 -0.268250E-03 0.878685E-01 + atom # 447 + Hellmann-Feynman : 0.158624E+00 -0.917452E-01 0.216846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248343E-03 0.143782E-03 0.175108E-02 + Hartree pot. SCF incomplete : -0.635520E-06 0.549338E-05 -0.253455E-05 + Pulay + GGA : -0.157697E+00 0.912171E-01 -0.220635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.677718E-03 -0.378844E-03 -0.204057E-02 + atom # 448 + Hellmann-Feynman : 0.151283E+00 -0.196746E+00 -0.198403E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200444E-02 0.396171E-03 -0.842519E-02 + Hartree pot. SCF incomplete : -0.207673E-05 0.461409E-05 0.512197E-05 + Pulay + GGA : -0.152718E+00 0.196142E+00 0.204871E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.567167E-03 -0.203231E-03 0.562567E-01 + atom # 449 + Hellmann-Feynman : 0.557801E-01 0.323886E-01 0.200878E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130508E-03 0.566984E-04 0.539770E-02 + Hartree pot. SCF incomplete : 0.149399E-06 -0.132586E-06 0.137521E-05 + Pulay + GGA : -0.537793E-01 -0.312373E-01 -0.201419E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.213141E-02 0.120779E-02 -0.127757E-04 + atom # 450 + Hellmann-Feynman : -0.838106E-01 0.138416E+00 0.142157E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204315E-03 -0.329201E-03 -0.271724E-02 + Hartree pot. SCF incomplete : -0.789948E-06 0.940196E-06 -0.334690E-05 + Pulay + GGA : 0.804770E-01 -0.134092E+00 -0.142870E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.313003E-02 0.399519E-02 -0.739870E-01 + atom # 451 + Hellmann-Feynman : 0.525776E-01 0.303350E-01 -0.174135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463481E-05 0.357368E-05 -0.696017E-04 + Hartree pot. SCF incomplete : -0.499022E-05 0.179791E-05 0.124408E-05 + Pulay + GGA : -0.524958E-01 -0.302903E-01 0.174041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : 0.814371E-04 0.500615E-04 -0.162258E-03 + atom # 452 + Hellmann-Feynman : 0.778595E-02 0.557705E-01 -0.240029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195970E-04 -0.170063E-05 -0.151044E-02 + Hartree pot. SCF incomplete : 0.127366E-05 -0.120272E-05 -0.216618E-05 + Pulay + GGA : -0.801208E-02 -0.531951E-01 0.209839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.205265E-03 0.257252E-02 -0.317024E-01 + atom # 453 + Hellmann-Feynman : 0.276011E-01 0.160682E-01 -0.640930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100631E-05 0.288589E-05 -0.355364E-04 + Hartree pot. SCF incomplete : -0.377048E-05 0.304889E-05 0.124303E-04 + Pulay + GGA : -0.264999E-01 -0.155268E-01 0.604924E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.109646E-02 0.547285E-03 -0.360284E-01 + atom # 454 + Hellmann-Feynman : 0.540623E-01 0.312833E-01 0.417176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147381E-04 0.826854E-05 0.650604E-04 + Hartree pot. SCF incomplete : -0.133481E-05 0.153059E-06 -0.475780E-05 + Pulay + GGA : -0.541504E-01 -0.313173E-01 -0.416403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.747794E-04 -0.255258E-04 0.833661E-03 + atom # 455 + Hellmann-Feynman : 0.367773E-01 0.217154E-01 0.466405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161398E-04 -0.768691E-06 0.186210E-03 + Hartree pot. SCF incomplete : -0.562906E-05 0.231114E-05 0.215952E-05 + Pulay + GGA : -0.367629E-01 -0.217157E-01 -0.466226E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : 0.248896E-04 0.126044E-05 0.367868E-03 + atom # 456 + Hellmann-Feynman : 0.562617E-01 -0.349002E-01 -0.414871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259263E-05 -0.953295E-06 -0.120118E-03 + Hartree pot. SCF incomplete : 0.118401E-04 -0.592778E-05 0.888987E-05 + Pulay + GGA : -0.563166E-01 0.349004E-01 0.414909E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.404040E-04 -0.670397E-05 -0.732880E-04 + atom # 457 + Hellmann-Feynman : -0.224015E-02 -0.131382E-02 0.576700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151512E-04 0.897727E-05 0.375280E-03 + Hartree pot. SCF incomplete : 0.370592E-05 0.186420E-06 0.213906E-05 + Pulay + GGA : 0.183441E-02 0.108981E-02 -0.576756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.386879E-03 -0.214847E-03 0.320695E-03 + atom # 458 + Hellmann-Feynman : 0.212674E-01 0.167998E-01 -0.418968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149233E-05 -0.146634E-04 -0.231929E-03 + Hartree pot. SCF incomplete : -0.673599E-06 -0.247939E-05 0.924547E-06 + Pulay + GGA : -0.214382E-01 -0.167399E-01 0.419660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.172920E-03 0.427401E-04 0.461239E-03 + atom # 459 + Hellmann-Feynman : 0.279030E-01 -0.152863E-01 0.215837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161498E-04 0.132011E-04 -0.156064E-03 + Hartree pot. SCF incomplete : 0.503918E-06 0.963285E-06 0.480077E-05 + Pulay + GGA : -0.281819E-01 0.151797E-01 -0.214772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.262241E-03 -0.924840E-04 0.913766E-03 + atom # 460 + Hellmann-Feynman : 0.117057E+00 0.675747E-01 -0.142307E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222003E-03 0.169081E-03 0.632678E-02 + Hartree pot. SCF incomplete : 0.561504E-06 0.264849E-07 -0.572099E-05 + Pulay + GGA : -0.117363E+00 -0.677132E-01 0.143132E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : -0.830935E-04 0.306676E-04 0.887659E-01 + atom # 461 + Hellmann-Feynman : 0.621526E-01 -0.336437E-01 0.247935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388577E-05 -0.470059E-04 0.204390E-02 + Hartree pot. SCF incomplete : 0.343395E-05 0.417964E-06 -0.192975E-05 + Pulay + GGA : -0.620774E-01 0.332875E-01 -0.252025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.824947E-04 -0.402703E-03 -0.204724E-02 + atom # 462 + Hellmann-Feynman : -0.460048E-03 0.240204E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.851093E-03 0.365141E-03 -0.662345E-02 + Hartree pot. SCF incomplete : -0.216623E-06 0.332444E-06 0.697727E-05 + Pulay + GGA : -0.455930E-03 -0.251358E-01 0.196208E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : -0.651010E-04 -0.749911E-03 0.594887E-01 + atom # 463 + Hellmann-Feynman : 0.589761E-01 -0.600158E-01 0.190784E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646267E-04 0.350642E-03 0.523099E-02 + Hartree pot. SCF incomplete : -0.120543E-06 0.554040E-06 0.176345E-05 + Pulay + GGA : -0.571838E-01 0.566593E-01 -0.191803E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.185680E-02 -0.300530E-02 -0.495685E-02 + atom # 464 + Hellmann-Feynman : 0.778083E-01 -0.141602E+00 0.142160E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147328E-03 0.279939E-03 -0.271745E-02 + Hartree pot. SCF incomplete : 0.239416E-06 -0.866982E-06 -0.329995E-05 + Pulay + GGA : -0.757330E-01 0.136549E+00 -0.142872E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.192824E-02 -0.477381E-02 -0.739743E-01 + atom # 465 + Hellmann-Feynman : 0.571149E-01 0.302365E-01 -0.188476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118334E-04 -0.428829E-05 -0.831101E-04 + Hartree pot. SCF incomplete : 0.746853E-05 0.251324E-05 -0.328776E-05 + Pulay + GGA : -0.571292E-01 -0.301561E-01 0.188439E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.186648E-04 0.786111E-04 -0.123714E-03 + atom # 466 + Hellmann-Feynman : 0.521452E-01 -0.209940E-01 -0.240207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817124E-05 0.181825E-04 -0.151038E-02 + Hartree pot. SCF incomplete : 0.120809E-05 0.633969E-06 -0.299947E-05 + Pulay + GGA : -0.499933E-01 0.194525E-01 0.210013E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.216133E-02 -0.152261E-02 -0.317074E-01 + atom # 467 + Hellmann-Feynman : 0.276960E-01 0.159095E-01 -0.641067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107305E-05 -0.394639E-06 -0.354771E-04 + Hartree pot. SCF incomplete : -0.102901E-05 -0.454218E-06 0.875066E-05 + Pulay + GGA : -0.266548E-01 -0.152596E-01 0.605062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.104118E-02 0.649117E-03 -0.360319E-01 + atom # 468 + Hellmann-Feynman : 0.468784E-01 0.207485E-01 0.433884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.792281E-05 0.260559E-05 0.117577E-03 + Hartree pot. SCF incomplete : -0.548636E-05 -0.325193E-05 -0.995121E-05 + Pulay + GGA : -0.468730E-01 -0.209701E-01 -0.433055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : -0.803437E-05 -0.222257E-03 0.936183E-03 + atom # 469 + Hellmann-Feynman : 0.371077E-01 0.210971E-01 0.466414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722908E-05 0.149608E-04 0.186258E-03 + Hartree pot. SCF incomplete : 0.560072E-04 0.602768E-07 0.201166E-05 + Pulay + GGA : -0.371680E-01 -0.210834E-01 -0.466233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : 0.293523E-05 0.287857E-04 0.369550E-03 + atom # 470 + Hellmann-Feynman : -0.212919E-02 0.662644E-01 -0.414921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778636E-06 0.259557E-05 -0.119473E-03 + Hartree pot. SCF incomplete : -0.509915E-05 -0.170428E-05 -0.114021E-05 + Pulay + GGA : 0.209909E-02 -0.662802E-01 0.414977E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.344197E-04 -0.148441E-04 -0.650360E-04 + atom # 471 + Hellmann-Feynman : -0.270941E-01 0.697487E-01 0.765659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241901E-04 -0.673985E-05 0.246809E-03 + Hartree pot. SCF incomplete : -0.112149E-04 0.479769E-05 -0.542788E-05 + Pulay + GGA : 0.269768E-01 -0.696202E-01 -0.765328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : -0.104284E-03 0.126539E-03 0.572313E-03 + atom # 472 + Hellmann-Feynman : 0.252272E-01 0.101289E-01 -0.418908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126712E-04 0.491922E-05 -0.232146E-03 + Hartree pot. SCF incomplete : -0.404508E-06 -0.226465E-09 0.251805E-05 + Pulay + GGA : -0.252672E-01 -0.102795E-01 0.419597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.530935E-04 -0.145675E-03 0.458942E-03 + atom # 473 + Hellmann-Feynman : 0.669778E-03 0.318112E-01 0.215883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201484E-04 0.573836E-05 -0.156486E-03 + Hartree pot. SCF incomplete : 0.160196E-05 -0.247015E-06 0.392735E-05 + Pulay + GGA : -0.913363E-03 -0.319739E-01 -0.214823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.221835E-03 -0.157140E-03 0.906934E-03 + atom # 474 + Hellmann-Feynman : -0.739207E-02 0.137447E+00 -0.142056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136626E-02 0.975166E-03 0.915626E-02 + Hartree pot. SCF incomplete : 0.563034E-05 -0.113603E-05 -0.747777E-05 + Pulay + GGA : 0.610290E-02 -0.137521E+00 0.142843E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.827137E-04 0.900009E-03 0.878529E-01 + atom # 475 + Hellmann-Feynman : 0.206955E-02 0.704271E-01 0.248024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405367E-04 0.262921E-04 0.204244E-02 + Hartree pot. SCF incomplete : -0.104456E-04 0.120206E-06 -0.190229E-05 + Pulay + GGA : -0.231753E-02 -0.701480E-01 -0.252123E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.298965E-03 0.305511E-03 -0.205875E-02 + atom # 476 + Hellmann-Feynman : 0.207343E-01 -0.127855E-01 -0.189604E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.724855E-03 0.574800E-03 -0.661895E-02 + Hartree pot. SCF incomplete : 0.333015E-05 -0.197556E-06 0.664402E-05 + Pulay + GGA : -0.221142E-01 0.124684E-01 0.196214E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.651719E-03 0.257538E-03 0.594941E-01 + atom # 477 + Hellmann-Feynman : 0.966882E-06 -0.168453E+00 0.195116E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162217E-07 0.343333E-03 0.486186E-02 + Hartree pot. SCF incomplete : 0.162450E-07 0.565519E-06 0.173286E-05 + Pulay + GGA : -0.585933E-06 0.161138E+00 -0.196245E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.413416E-06 -0.697172E-02 -0.642718E-02 + atom # 478 + Hellmann-Feynman : 0.937635E-01 -0.118630E+00 0.144462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213131E-03 0.646926E-03 -0.120856E-02 + Hartree pot. SCF incomplete : -0.295070E-06 -0.614639E-06 -0.519897E-05 + Pulay + GGA : -0.899216E-01 0.112897E+00 -0.145080E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.362848E-02 -0.508601E-02 -0.629779E-01 + atom # 479 + Hellmann-Feynman : 0.173964E-04 0.527902E-02 -0.712869E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195318E-08 -0.304049E-04 -0.912095E-04 + Hartree pot. SCF incomplete : -0.123733E-07 -0.282793E-05 0.189254E-05 + Pulay + GGA : -0.176755E-04 -0.517984E-02 0.713640E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.289554E-06 0.659434E-04 -0.121462E-04 + atom # 480 + Hellmann-Feynman : -0.591268E-05 -0.139929E-01 -0.160384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124679E-09 -0.310144E-04 -0.152635E-02 + Hartree pot. SCF incomplete : 0.382667E-07 0.272483E-05 -0.448952E-05 + Pulay + GGA : 0.580546E-05 0.133545E-01 0.133036E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.688316E-07 -0.666690E-03 -0.288792E-01 + atom # 481 + Hellmann-Feynman : 0.388535E-01 -0.393893E-01 -0.650622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246142E-05 -0.267495E-04 -0.352618E-04 + Hartree pot. SCF incomplete : -0.677472E-06 -0.635017E-05 0.136432E-04 + Pulay + GGA : -0.373452E-01 0.382385E-01 0.611910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.151014E-02 -0.118388E-02 -0.387331E-01 + atom # 482 + Hellmann-Feynman : -0.116350E-05 0.929956E-01 0.516417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338120E-08 -0.109834E-04 0.120763E-03 + Hartree pot. SCF incomplete : -0.881628E-08 -0.322881E-05 -0.165670E-05 + Pulay + GGA : 0.986781E-06 -0.932014E-01 -0.515436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.188918E-06 -0.219955E-03 0.110003E-02 + atom # 483 + Hellmann-Feynman : -0.115082E-04 0.365381E-01 0.510205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126374E-07 0.140160E-04 0.193463E-03 + Hartree pot. SCF incomplete : 0.874146E-07 -0.969884E-05 0.379587E-05 + Pulay + GGA : 0.117457E-04 -0.364650E-01 -0.509680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.312273E-06 0.774842E-04 0.722008E-03 + atom # 484 + Hellmann-Feynman : 0.496479E-01 0.489534E-01 -0.485260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133790E-04 0.810625E-06 -0.121387E-03 + Hartree pot. SCF incomplete : -0.183676E-05 0.113551E-04 0.728128E-05 + Pulay + GGA : -0.496563E-01 -0.489787E-01 0.485628E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : -0.235816E-04 -0.130500E-04 0.253404E-03 + atom # 485 + Hellmann-Feynman : -0.318088E-05 -0.547456E-01 0.808029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291400E-07 0.125594E-04 0.266242E-03 + Hartree pot. SCF incomplete : 0.518127E-07 -0.577870E-06 0.311426E-05 + Pulay + GGA : 0.263814E-05 0.539093E-01 -0.811133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.461778E-06 -0.824310E-03 -0.283458E-02 + atom # 486 + Hellmann-Feynman : -0.177309E-04 -0.115173E-01 -0.505330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111331E-08 -0.126602E-04 -0.225973E-03 + Hartree pot. SCF incomplete : 0.248277E-07 0.188502E-05 0.556140E-05 + Pulay + GGA : 0.172618E-04 0.110792E-01 0.505693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.443108E-06 -0.448938E-03 0.142077E-03 + atom # 487 + Hellmann-Feynman : 0.242559E-01 0.230525E-01 0.175036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.562802E-05 -0.112861E-04 -0.175305E-03 + Hartree pot. SCF incomplete : 0.257086E-05 0.683226E-06 -0.576710E-06 + Pulay + GGA : -0.239829E-01 -0.237433E-01 -0.175453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.281191E-03 -0.701334E-03 -0.592874E-03 + atom # 488 + Hellmann-Feynman : -0.377707E-03 0.116753E+01 -0.137149E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.411864E-05 0.626938E-02 0.583281E-02 + Hartree pot. SCF incomplete : 0.673769E-07 0.171464E-05 0.337102E-05 + Pulay + GGA : 0.446033E-03 -0.118551E+01 0.137848E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.642752E-04 -0.117098E-01 0.757526E-01 + atom # 489 + Hellmann-Feynman : 0.114182E-04 0.183235E+00 0.217176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356195E-07 -0.286577E-03 0.175374E-02 + Hartree pot. SCF incomplete : 0.982554E-07 -0.554026E-05 -0.380686E-05 + Pulay + GGA : -0.133419E-04 -0.182105E+00 -0.220987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.186102E-05 0.838363E-03 -0.206047E-02 + atom # 490 + Hellmann-Feynman : -0.946552E-01 0.229129E+00 -0.198375E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136348E-02 0.156194E-02 -0.846013E-02 + Hartree pot. SCF incomplete : 0.541362E-05 -0.355684E-05 0.518529E-05 + Pulay + GGA : 0.933792E-01 -0.230099E+00 0.204852E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.929524E-04 0.588818E-03 0.563163E-01 + atom # 491 + Hellmann-Feynman : -0.107567E+00 -0.619144E-01 0.196498E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102583E-03 0.402827E-04 0.459206E-02 + Hartree pot. SCF incomplete : 0.365569E-06 0.217796E-06 0.507588E-07 + Pulay + GGA : 0.105136E+00 0.605102E-01 -0.197570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.232805E-02 -0.136378E-02 -0.612746E-02 + atom # 492 + Hellmann-Feynman : -0.357629E-04 -0.973827E-01 0.146164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.966695E-08 0.490887E-03 0.544866E-03 + Hartree pot. SCF incomplete : 0.208571E-07 -0.178129E-07 -0.548440E-05 + Pulay + GGA : 0.344678E-04 0.930356E-01 -0.146737E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.126456E-05 -0.385619E-02 -0.567760E-01 + atom # 493 + Hellmann-Feynman : -0.137462E+00 -0.794336E-01 -0.343975E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308840E-04 -0.169629E-04 -0.123439E-03 + Hartree pot. SCF incomplete : -0.113168E-05 0.445745E-05 -0.270323E-05 + Pulay + GGA : 0.137429E+00 0.794085E-01 0.346131E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.653869E-04 -0.376465E-04 0.894590E-04 + atom # 494 + Hellmann-Feynman : -0.131595E-01 -0.796838E-01 -0.185961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152773E-04 -0.135866E-04 -0.153846E-02 + Hartree pot. SCF incomplete : 0.432621E-06 -0.239596E-07 0.251028E-06 + Pulay + GGA : 0.119753E-01 0.763470E-01 0.154263E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.119901E-02 -0.335041E-02 -0.332367E-01 + atom # 495 + Hellmann-Feynman : -0.150351E-04 -0.914197E-01 -0.705922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121102E-08 0.694336E-06 -0.450438E-04 + Hartree pot. SCF incomplete : -0.111938E-07 0.371839E-05 0.269867E-06 + Pulay + GGA : 0.135050E-04 0.880906E-01 0.662659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.154256E-05 -0.332467E-02 -0.433080E-01 + atom # 496 + Hellmann-Feynman : -0.209282E-02 -0.116257E-02 0.536572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107148E-04 -0.588677E-05 0.109337E-03 + Hartree pot. SCF incomplete : -0.812873E-06 0.175611E-05 0.682269E-06 + Pulay + GGA : 0.204863E-02 0.113653E-02 -0.535358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.557156E-04 -0.301627E-04 0.132396E-02 + atom # 497 + Hellmann-Feynman : 0.188747E-02 -0.348962E-01 0.494587E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838854E-05 -0.647312E-06 0.203196E-03 + Hartree pot. SCF incomplete : 0.505866E-05 -0.106240E-04 0.571978E-06 + Pulay + GGA : -0.181662E-02 0.349183E-01 -0.493883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.843053E-04 0.108347E-04 0.907844E-03 + atom # 498 + Hellmann-Feynman : -0.103352E-04 -0.389702E-01 -0.526091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175859E-08 -0.122680E-04 -0.147293E-03 + Hartree pot. SCF incomplete : 0.307287E-07 -0.266653E-05 -0.182013E-05 + Pulay + GGA : 0.901514E-05 0.390105E-01 0.526837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.128753E-05 0.253634E-04 0.596369E-03 + atom # 499 + Hellmann-Feynman : -0.177235E+00 -0.102379E+00 0.666865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119414E-05 0.294038E-05 0.355741E-03 + Hartree pot. SCF incomplete : 0.275956E-05 0.308883E-05 0.965461E-06 + Pulay + GGA : 0.176006E+00 0.101669E+00 -0.672447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.122515E-02 -0.703943E-03 -0.522476E-02 + atom # 500 + Hellmann-Feynman : 0.177791E-01 0.576013E-01 -0.512222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103208E-04 0.203922E-04 -0.247422E-03 + Hartree pot. SCF incomplete : -0.289585E-06 -0.616875E-06 0.637828E-06 + Pulay + GGA : -0.179285E-01 -0.579745E-01 0.512207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.160099E-03 -0.353387E-03 -0.261856E-03 + atom # 501 + Hellmann-Feynman : 0.610992E-05 -0.438435E-01 0.133250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.635822E-09 0.303615E-04 -0.157881E-03 + Hartree pot. SCF incomplete : 0.511830E-07 0.352341E-06 0.797747E-06 + Pulay + GGA : -0.662008E-05 0.432140E-01 -0.135049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.458341E-06 -0.598792E-03 -0.195561E-02 + atom # 502 + Hellmann-Feynman : 0.460422E+01 0.265818E+01 -0.529998E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106343E-01 -0.610875E-02 0.169804E-01 + Hartree pot. SCF incomplete : 0.159227E-05 0.120677E-05 -0.165013E-05 + Pulay + GGA : -0.460607E+01 -0.265912E+01 0.534645E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.124812E-01 -0.704229E-02 0.634426E-01 + atom # 503 + Hellmann-Feynman : -0.205477E+00 -0.198703E+00 0.233487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216160E-03 0.713408E-05 0.203887E-02 + Hartree pot. SCF incomplete : -0.708068E-05 -0.749282E-05 -0.270970E-05 + Pulay + GGA : 0.204529E+00 0.197858E+00 -0.242783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.117196E-02 -0.845554E-03 -0.726032E-02 + atom # 504 + Hellmann-Feynman : 0.164375E-03 0.817454E-01 -0.249598E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107117E-05 0.134130E-02 -0.131187E-01 + Hartree pot. SCF incomplete : 0.148115E-07 0.404242E-05 0.566383E-05 + Pulay + GGA : -0.133576E-03 -0.860684E-01 0.254362E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.297435E-04 -0.297767E-02 0.345304E-01 + atom # 505 + Hellmann-Feynman : -0.746255E-03 0.906420E-03 -0.673380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388295E-05 0.540040E-04 0.796248E-02 + Hartree pot. SCF incomplete : -0.181229E-07 -0.196255E-06 -0.499645E-05 + Pulay + GGA : 0.740497E-03 -0.903786E-03 0.692138E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.965846E-05 0.564412E-04 0.195538E+00 + atom # 506 + Hellmann-Feynman : -0.340071E-03 -0.236827E-03 0.989713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195899E-04 0.249298E-04 -0.527797E+00 + Hartree pot. SCF incomplete : 0.279405E-08 -0.952481E-07 0.624536E-05 + Pulay + GGA : 0.318679E-03 0.267107E-03 -0.936304E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.179982E-05 0.551147E-04 0.629437E-02 + atom # 507 + Hellmann-Feynman : -0.223152E-04 -0.702745E-04 0.138035E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622777E-05 -0.366682E-04 -0.434967E-01 + Hartree pot. SCF incomplete : -0.549904E-08 -0.115922E-06 0.330510E-05 + Pulay + GGA : 0.242732E-04 0.122297E-03 -0.136730E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.818030E-05 0.152380E-04 -0.304351E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1098E-05 + | Change of sum of eigenvalues : 0.5662E-03 eV + | Change of total energy : 0.7286E-07 eV + | Change of forces : 0.9019E-06 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.812134 -8947.43341 + 2 2.00000 -328.804666 -8947.23019 + 3 2.00000 -328.804666 -8947.23019 + 4 2.00000 -328.804666 -8947.23019 + 5 2.00000 -328.804609 -8947.22864 + 6 2.00000 -328.804609 -8947.22864 + 7 2.00000 -328.804609 -8947.22864 + 8 2.00000 -328.804589 -8947.22811 + 9 2.00000 -328.804589 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-8947.22473 + 64 2.00000 -328.804465 -8947.22473 + 65 2.00000 -328.804456 -8947.22449 + 66 2.00000 -328.804456 -8947.22449 + 67 2.00000 -328.804456 -8947.22449 + 68 2.00000 -328.804443 -8947.22413 + 69 2.00000 -328.804443 -8947.22413 + 70 2.00000 -328.804443 -8947.22412 + 71 2.00000 -328.804439 -8947.22403 + 72 2.00000 -328.804439 -8947.22402 + 73 2.00000 -328.804439 -8947.22402 + 74 2.00000 -328.804436 -8947.22393 + 75 2.00000 -328.804436 -8947.22393 + 76 2.00000 -328.804436 -8947.22393 + 77 2.00000 -328.804435 -8947.22390 + 78 2.00000 -328.804434 -8947.22389 + 79 2.00000 -328.804434 -8947.22389 + 80 2.00000 -328.804425 -8947.22363 + 81 2.00000 -328.804425 -8947.22363 + 82 2.00000 -328.804425 -8947.22363 + 83 2.00000 -328.804404 -8947.22308 + 84 2.00000 -328.804404 -8947.22307 + 85 2.00000 -328.804404 -8947.22307 + 86 2.00000 -328.804389 -8947.22264 + 87 2.00000 -328.804389 -8947.22264 + 88 2.00000 -328.804389 -8947.22264 + 89 2.00000 -328.804381 -8947.22243 + 90 2.00000 -328.804381 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25.10241 + 10066 0.00000 0.923307 25.12446 + 10067 0.00000 0.923316 25.12470 + 10068 0.00000 0.925568 25.18600 + 10069 0.00000 0.925571 25.18607 + 10070 0.00000 0.927974 25.25144 + 10071 0.00000 0.927977 25.25154 + 10072 0.00000 0.929608 25.29593 + 10073 0.00000 0.929895 25.30373 + 10074 0.00000 0.929895 25.30373 + 10075 0.00000 0.929962 25.30554 + 10076 0.00000 0.930636 25.32388 + 10077 0.00000 0.931001 25.33383 + 10078 0.00000 0.931005 25.33392 + 10079 0.00000 0.931029 25.33458 + 10080 0.00000 0.931032 25.33466 + 10081 0.00000 0.931033 25.33469 + 10082 0.00000 0.931450 25.34604 + 10083 0.00000 0.932176 25.36580 + 10084 0.00000 0.932392 25.37167 + 10085 0.00000 0.932392 25.37169 + 10086 0.00000 0.933057 25.38976 + 10087 0.00000 0.933058 25.38981 + 10088 0.00000 0.934088 25.41781 + 10089 0.00000 0.934088 25.41783 + 10090 0.00000 0.935150 25.44673 + 10091 0.00000 0.936372 25.47999 + 10092 0.00000 0.936698 25.48884 + 10093 0.00000 0.936789 25.49133 + 10094 0.00000 0.936795 25.49148 + 10095 0.00000 0.937781 25.51833 + 10096 0.00000 0.937785 25.51842 + 10097 0.00000 0.938725 25.54401 + 10098 0.00000 0.939067 25.55332 + 10099 0.00000 0.939069 25.55336 + 10100 0.00000 0.939096 25.55411 + 10101 0.00000 0.939135 25.55517 + 10102 0.00000 0.939136 25.55518 + 10103 0.00000 0.939573 25.56709 + 10104 0.00000 0.939574 25.56712 + 10105 0.00000 0.939675 25.56985 + 10106 0.00000 0.939677 25.56992 + 10107 0.00000 0.939680 25.56998 + 10108 0.00000 0.940006 25.57887 + 10109 0.00000 0.940009 25.57894 + 10110 0.00000 0.940024 25.57936 + 10111 0.00000 0.940074 25.58071 + 10112 0.00000 0.940102 25.58147 + 10113 0.00000 0.940104 25.58152 + 10114 0.00000 0.940349 25.58820 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00052268 eV (relative to internal zero) + | Occupation number: 1.99961390 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97206840 eV (relative to internal zero) + | Occupation number: 0.63504917 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845427 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02845842 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97542456 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33650013 eV + | Potential vacuum level, "lower" slab surface: -0.18103562 eV + | Work function ("upper" slab surface) : 4.63892443 eV + | Work function ("lower" slab surface) : 4.79438894 eV + | VBM (reference: upper vacuum level) : 4.66402254 eV + | CBM (reference: upper vacuum level) : 4.63556827 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.397 s 555.426 s + | Charge density & force component update : 451.690 s 451.715 s + | Density mixing : 0.068 s 0.019 s + | Hartree multipole update : 0.093 s 0.093 s + | Hartree multipole summation : 26.153 s 26.154 s + | Hartree pot. SCF incomplete forces : 18.289 s 18.289 s + | Integration : 24.895 s 24.896 s + | Solution of K.-S. eqns. : 34.092 s 34.099 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.516 MB (on task 511) + | Maximum: 128.718 MB (on task 17) + | Average: 122.049 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 94.967 MB (my_density_matrix on task 508) + | Average: 60.037 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.135 s + | Time get_set_sparse_local_matrix_scalapack: 1.311024 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.526 s + | Time get_set_sparse_local_matrix_scalapack: 1.474715 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7445973691189778 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488704.16798937 Ha -13298317.02191128 eV + | XC energy correction : -34227.89248436 Ha -931388.34301651 eV + | XC potential correction : 44477.80515012 Ha 1210302.65765598 eV + | Free-atom electrostatic energy: -362304.85024148 Ha -9858816.58613596 eV + | Hartree energy correction : 950.48144781 Ha 25863.91613646 eV + | vdW energy correction : -5.74459737 Ha -156.31844781 eV + | Entropy correction : -0.00017520 Ha -0.00476750 eV + | --------------------------- + | Total energy : -839814.36871465 Ha -22852511.69571911 eV + | Total energy, T -> 0 : -839814.36888985 Ha -22852511.70048661 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36906505 Ha -22852511.70525412 eV + + Derived energy quantities: + | Kinetic energy : 852310.36578519 Ha 23192545.07671646 eV + | Electrostatic energy : -1657891.09741811 Ha -45113512.11097125 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294693 Ha -2.25710069 eV + | Sum of eigenvalues per atom : -26229.42213395 eV + | Total energy (T->0) per atom : -45073.98757492 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98758433 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.648566E-05 0.124273E+00 0.196502E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.665959E-09 -0.137233E-03 0.459185E-02 + Hartree pot. SCF incomplete : -0.132365E-07 -0.323223E-06 -0.296745E-06 + Pulay + GGA : 0.751813E-05 -0.121469E+00 -0.197573E+01 + Van der Waals : 0.389358E-04 -0.509524E-04 0.584606E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.399543E-04 0.261616E-02 0.523374E-01 + atom # 2 + Hellmann-Feynman : 0.843090E-01 0.487228E-01 0.146168E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460608E-03 -0.306855E-03 0.545515E-03 + Hartree pot. SCF incomplete : -0.630197E-08 -0.213898E-06 -0.555861E-05 + Pulay + GGA : -0.805537E-01 -0.465568E-01 -0.146741E+02 + Van der Waals : -0.704705E-05 0.396130E-04 0.885918E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.328759E-02 0.189855E-02 0.318293E-01 + atom # 3 + Hellmann-Feynman : -0.174723E-04 0.158740E+00 -0.343862E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.544327E-08 0.363747E-04 -0.123292E-03 + Hartree pot. SCF incomplete : 0.334496E-07 0.225107E-06 -0.120019E-05 + Pulay + GGA : 0.172584E-04 -0.158700E+00 0.345941E-01 + Van der Waals : -0.229896E-06 -0.128278E-03 0.249099E-03 + ---------------------------------------------------------------- + Total forces( 3) : -0.404893E-06 -0.517376E-04 0.332504E-03 + atom # 4 + Hellmann-Feynman : -0.194890E-04 -0.375032E-04 -0.175404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.944903E-09 0.961942E-07 -0.152337E-02 + Hartree pot. SCF incomplete : 0.313215E-07 -0.735668E-06 -0.762836E-07 + Pulay + GGA : 0.190480E-04 -0.322782E-05 0.147963E+00 + Van der Waals : -0.871997E-07 -0.653409E-06 -0.327508E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.495979E-06 -0.420239E-04 -0.322399E-01 + atom # 5 + Hellmann-Feynman : 0.792170E-01 0.456228E-01 -0.705847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.442380E-06 0.135565E-05 -0.454125E-04 + Hartree pot. SCF incomplete : 0.568959E-06 -0.412024E-06 0.522799E-05 + Pulay + GGA : -0.763491E-01 -0.439888E-01 0.662582E+00 + Van der Waals : 0.143958E-04 0.826247E-05 -0.490229E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.288335E-02 0.164323E-02 -0.437957E-01 + atom # 6 + Hellmann-Feynman : -0.413409E-05 0.244150E-02 0.536477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.290895E-07 0.126594E-04 0.109277E-03 + Hartree pot. SCF incomplete : -0.170301E-07 0.751924E-06 -0.149259E-05 + Pulay + GGA : 0.371538E-05 -0.238345E-02 -0.535262E+00 + Van der Waals : 0.230828E-05 -0.163380E-04 -0.379768E-03 + ---------------------------------------------------------------- + Total forces( 6) : 0.184345E-05 0.551231E-04 0.943093E-03 + atom # 7 + Hellmann-Feynman : -0.265480E-04 -0.127344E-03 0.559534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.841849E-08 0.452200E-06 0.236515E-03 + Hartree pot. SCF incomplete : 0.308357E-07 0.597751E-05 -0.126973E-06 + Pulay + GGA : 0.260502E-04 0.116429E-03 -0.558759E+00 + Van der Waals : -0.164227E-06 0.518005E-05 -0.219214E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.639628E-06 0.694318E-06 0.791992E-03 + atom # 8 + Hellmann-Feynman : 0.339113E-01 0.194696E-01 -0.526037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109863E-04 0.647113E-05 -0.147274E-03 + Hartree pot. SCF incomplete : 0.481028E-06 0.523173E-06 0.106081E-06 + Pulay + GGA : -0.339412E-01 -0.194867E-01 0.526779E+00 + Van der Waals : -0.337693E-04 -0.167317E-04 0.484393E-03 + ---------------------------------------------------------------- + Total forces( 8) : -0.522173E-04 -0.268453E-04 0.107859E-02 + atom # 9 + Hellmann-Feynman : -0.160932E-04 0.204397E+00 0.666827E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500342E-08 -0.814646E-06 0.354156E-03 + Hartree pot. SCF incomplete : -0.287773E-07 -0.693219E-05 0.729005E-06 + Pulay + GGA : 0.174165E-04 -0.202971E+00 -0.672422E+00 + Van der Waals : -0.425205E-06 -0.164536E-03 0.175237E-03 + ---------------------------------------------------------------- + Total forces( 9) : 0.874358E-06 0.125346E-02 -0.506490E-02 + atom # 10 + Hellmann-Feynman : -0.452827E-05 -0.294787E-04 -0.432330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.970802E-08 -0.324843E-06 -0.260248E-03 + Hartree pot. SCF incomplete : 0.186538E-07 -0.276857E-06 0.377480E-06 + Pulay + GGA : 0.357739E-05 0.373977E-04 0.432413E+00 + Van der Waals : 0.751344E-06 0.421235E-05 0.215358E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.171180E-06 0.115296E-04 0.381547E-04 + atom # 11 + Hellmann-Feynman : 0.381348E-01 0.220315E-01 0.133274E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254351E-04 -0.154849E-04 -0.159236E-03 + Hartree pot. SCF incomplete : 0.102231E-06 -0.447430E-06 0.117077E-05 + Pulay + GGA : -0.375723E-01 -0.216926E-01 -0.135073E+00 + Van der Waals : -0.522015E-04 -0.314748E-04 0.243302E-04 + ---------------------------------------------------------------- + Total forces( 11) : 0.485011E-03 0.291497E-03 -0.193268E-02 + atom # 12 + Hellmann-Feynman : 0.402110E-03 -0.531615E+01 -0.529750E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134427E-05 0.122804E-01 0.169687E-01 + Hartree pot. SCF incomplete : -0.200691E-07 -0.167022E-05 -0.240115E-05 + Pulay + GGA : -0.534875E-03 0.531820E+01 0.534400E+01 + Van der Waals : 0.129558E-03 -0.243432E-03 -0.860760E-01 + ---------------------------------------------------------------- + Total forces( 12) : -0.188218E-05 0.140823E-01 -0.226130E-01 + atom # 13 + Hellmann-Feynman : -0.104087E-03 -0.322057E-03 0.559807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121368E-06 0.649623E-07 0.159678E-02 + Hartree pot. SCF incomplete : 0.288822E-07 0.819668E-07 -0.231936E-05 + Pulay + GGA : 0.103165E-03 0.297739E-03 -0.571801E+00 + Van der Waals : -0.500174E-06 0.323347E-04 0.190925E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.151518E-05 0.816402E-05 -0.849015E-02 + atom # 14 + Hellmann-Feynman : -0.707296E-01 -0.411898E-01 -0.249581E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110133E-02 -0.626248E-03 -0.130893E-01 + Hartree pot. SCF incomplete : -0.218104E-06 -0.137409E-05 0.538151E-05 + Pulay + GGA : 0.744263E-01 0.432963E-01 0.254343E+01 + Van der Waals : -0.339031E-02 -0.191096E-02 -0.425287E-01 + ---------------------------------------------------------------- + Total forces( 14) : -0.795148E-03 -0.432067E-03 -0.799297E-02 + atom # 15 + Hellmann-Feynman : -0.102156E+00 0.111591E+00 0.197847E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189731E-03 -0.233036E-03 0.488702E-02 + Hartree pot. SCF incomplete : 0.497036E-06 -0.368616E-06 0.609326E-06 + Pulay + GGA : 0.979879E-01 -0.106609E+00 -0.198769E+01 + Van der Waals : 0.371240E-04 -0.364088E-04 0.585320E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.394031E-02 0.471230E-02 0.542021E-01 + atom # 16 + Hellmann-Feynman : -0.140004E-04 0.119209E+00 0.144000E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466280E-07 -0.720563E-03 -0.971561E-03 + Hartree pot. SCF incomplete : 0.298299E-08 0.880955E-06 -0.668751E-05 + Pulay + GGA : 0.132449E-04 -0.113082E+00 -0.144607E+02 + Van der Waals : -0.396891E-04 0.893874E-04 0.885447E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.403950E-04 0.549652E-02 0.268120E-01 + atom # 17 + Hellmann-Feynman : -0.726068E-01 -0.234476E-01 -0.939923E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127296E-04 0.207016E-04 -0.825101E-04 + Hartree pot. SCF incomplete : 0.227523E-05 -0.909927E-06 -0.147181E-05 + Pulay + GGA : 0.726084E-01 0.233930E-01 0.940911E-01 + Van der Waals : 0.353263E-04 0.239688E-05 0.197610E-03 + ---------------------------------------------------------------- + Total forces( 17) : 0.519478E-04 -0.324963E-04 0.212410E-03 + atom # 18 + Hellmann-Feynman : -0.623628E-01 0.510989E-01 -0.186094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429288E-05 0.201542E-04 -0.153862E-02 + Hartree pot. SCF incomplete : -0.102769E-06 -0.722875E-07 -0.535844E-07 + Pulay + GGA : 0.600999E-01 -0.484736E-01 0.154392E+00 + Van der Waals : -0.206574E-06 0.437249E-05 -0.327850E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.226745E-02 0.264977E-02 -0.365196E-01 + atom # 19 + Hellmann-Feynman : -0.120201E-04 0.698847E-02 -0.650057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731362E-08 0.201601E-04 -0.366094E-04 + Hartree pot. SCF incomplete : -0.252883E-07 0.620270E-06 0.615184E-05 + Pulay + GGA : 0.113739E-04 -0.588696E-02 0.608696E+00 + Van der Waals : -0.206150E-06 0.345757E-04 -0.491209E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.885023E-06 0.115687E-02 -0.418822E-01 + atom # 20 + Hellmann-Feynman : -0.609731E-01 -0.667875E-01 0.497272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.465507E-05 0.233858E-05 0.108767E-03 + Hartree pot. SCF incomplete : 0.124880E-05 -0.443158E-06 0.801111E-06 + Pulay + GGA : 0.608348E-01 0.667997E-01 -0.496423E+00 + Van der Waals : 0.441359E-04 0.458246E-04 -0.417336E-03 + ---------------------------------------------------------------- + Total forces( 20) : -0.881795E-04 0.599269E-04 0.541214E-03 + atom # 21 + Hellmann-Feynman : -0.312620E-01 0.157807E-01 0.494623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518888E-05 -0.663236E-05 0.202963E-03 + Hartree pot. SCF incomplete : 0.228485E-05 -0.268868E-05 0.374600E-07 + Pulay + GGA : 0.312164E-01 -0.158405E-01 -0.493926E+00 + Van der Waals : 0.322208E-04 -0.360094E-04 -0.196038E-03 + ---------------------------------------------------------------- + Total forces( 21) : -0.162873E-04 -0.105116E-03 0.704203E-03 + atom # 22 + Hellmann-Feynman : 0.955213E-06 -0.465446E-01 -0.504219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.381296E-08 -0.880569E-05 -0.139298E-03 + Hartree pot. SCF incomplete : -0.198592E-07 -0.125386E-05 0.638882E-06 + Pulay + GGA : -0.109016E-05 0.464592E-01 0.504673E+00 + Van der Waals : -0.761393E-07 -0.129064E-04 0.462988E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.234755E-06 -0.108392E-03 0.778722E-03 + atom # 23 + Hellmann-Feynman : 0.933646E-01 0.286740E-01 0.789453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769902E-05 -0.132180E-04 0.346468E-03 + Hartree pot. SCF incomplete : -0.533230E-05 0.255644E-05 0.285560E-05 + Pulay + GGA : -0.935481E-01 -0.268698E-01 -0.792500E+00 + Van der Waals : 0.899337E-05 -0.137582E-03 0.469916E-03 + ---------------------------------------------------------------- + Total forces( 23) : -0.172172E-03 0.165592E-02 -0.222793E-02 + atom # 24 + Hellmann-Feynman : 0.409312E-01 -0.442373E-01 -0.512184E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227896E-04 -0.138600E-05 -0.248155E-03 + Hartree pot. SCF incomplete : -0.506096E-06 0.735339E-06 -0.185113E-06 + Pulay + GGA : -0.411895E-01 0.445614E-01 0.512182E+00 + Van der Waals : -0.280301E-04 0.268215E-04 0.276800E-03 + ---------------------------------------------------------------- + Total forces( 24) : -0.264016E-03 0.350227E-03 0.270038E-04 + atom # 25 + Hellmann-Feynman : 0.165508E-04 -0.629518E-01 0.811724E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444061E-08 -0.137049E-04 -0.174484E-03 + Hartree pot. SCF incomplete : -0.839884E-08 -0.292669E-05 -0.322648E-05 + Pulay + GGA : -0.160963E-04 0.641608E-01 -0.828866E-01 + Van der Waals : 0.904374E-06 0.715129E-04 0.197774E-03 + ---------------------------------------------------------------- + Total forces( 25) : 0.135488E-05 0.126394E-02 -0.169418E-02 + atom # 26 + Hellmann-Feynman : 0.196819E+00 -0.379180E+00 -0.145760E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196583E-02 -0.729880E-03 0.452164E-02 + Hartree pot. SCF incomplete : -0.960063E-06 -0.691272E-06 0.669527E-07 + Pulay + GGA : -0.200420E+00 0.386212E+00 0.146521E+02 + Van der Waals : 0.277008E-02 -0.685732E-02 -0.829727E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.113424E-02 -0.556012E-03 -0.234854E-02 + atom # 27 + Hellmann-Feynman : -0.696316E-01 0.276844E+00 0.233501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110475E-03 0.187133E-03 0.204406E-02 + Hartree pot. SCF incomplete : -0.778895E-05 0.673021E-05 -0.188893E-05 + Pulay + GGA : 0.693806E-01 -0.275556E+00 -0.242802E+00 + Van der Waals : 0.217371E-03 -0.443543E-03 0.274903E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.691412E-04 0.103827E-02 -0.450915E-02 + atom # 28 + Hellmann-Feynman : 0.523932E-04 -0.903643E+00 -0.120799E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157649E-05 0.997156E-04 -0.474654E-02 + Hartree pot. SCF incomplete : -0.978326E-07 0.301445E-05 0.530373E-05 + Pulay + GGA : -0.288618E-04 0.905282E+00 0.126158E+01 + Van der Waals : -0.252133E-04 -0.143297E-02 -0.539976E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.203231E-06 0.308804E-03 -0.514626E-02 + atom # 29 + Hellmann-Feynman : 0.151553E-02 0.183825E-01 0.191812E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220185E-03 -0.454425E-04 0.532518E-02 + Hartree pot. SCF incomplete : -0.481822E-06 -0.370276E-06 0.248308E-05 + Pulay + GGA : -0.190072E-02 -0.182724E-01 -0.192670E+01 + Van der Waals : 0.348415E-04 -0.354175E-04 0.586094E-01 + ---------------------------------------------------------------- + Total forces( 29) : -0.130645E-03 0.289634E-04 0.553532E-01 + atom # 30 + Hellmann-Feynman : -0.251723E-01 0.135377E+00 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.435869E-04 -0.755938E-03 -0.197233E-02 + Hartree pot. SCF incomplete : 0.389052E-06 -0.924345E-07 -0.540611E-05 + Pulay + GGA : 0.233560E-01 -0.130165E+00 -0.144360E+02 + Van der Waals : -0.466261E-04 0.904549E-04 0.884816E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.181890E-02 0.454642E-02 0.208806E-01 + atom # 31 + Hellmann-Feynman : 0.602184E-01 -0.219289E-01 -0.135008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875349E-05 0.579543E-05 -0.631276E-04 + Hartree pot. SCF incomplete : -0.180604E-05 0.134595E-05 0.133321E-05 + Pulay + GGA : -0.601325E-01 0.219076E-01 0.135058E+00 + Van der Waals : -0.477266E-04 0.983866E-05 0.171876E-03 + ---------------------------------------------------------------- + Total forces( 31) : 0.451681E-04 -0.430751E-05 0.159842E-03 + atom # 32 + Hellmann-Feynman : -0.263918E-01 0.495987E-01 -0.208956E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270411E-04 0.134619E-04 -0.152221E-02 + Hartree pot. SCF incomplete : -0.353615E-06 -0.274245E-06 0.635188E-06 + Pulay + GGA : 0.250237E-01 -0.484299E-01 0.178649E+00 + Van der Waals : -0.429879E-06 0.776353E-05 -0.329165E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.139594E-02 0.118974E-02 -0.351206E-01 + atom # 33 + Hellmann-Feynman : -0.497733E-02 0.679240E-01 -0.673394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.400360E-06 -0.172292E-05 -0.260612E-04 + Hartree pot. SCF incomplete : 0.276303E-05 -0.614146E-06 0.379897E-05 + Pulay + GGA : 0.618340E-02 -0.664179E-01 0.633706E+00 + Van der Waals : -0.543565E-05 -0.357925E-05 -0.464882E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.120300E-02 0.150017E-02 -0.401760E-01 + atom # 34 + Hellmann-Feynman : 0.313080E-01 0.181528E-01 0.536771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.424967E-05 0.184876E-04 0.867275E-04 + Hartree pot. SCF incomplete : -0.233848E-07 0.278391E-06 -0.747730E-06 + Pulay + GGA : -0.315652E-01 -0.180950E-01 -0.535846E+00 + Van der Waals : 0.346740E-04 -0.368170E-04 -0.440822E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.226790E-03 0.396931E-04 0.569942E-03 + atom # 35 + Hellmann-Feynman : 0.137321E-01 -0.657425E-02 0.448647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.404752E-05 -0.157487E-04 0.170901E-03 + Hartree pot. SCF incomplete : -0.324028E-05 0.229626E-05 0.117668E-05 + Pulay + GGA : -0.136300E-01 0.650023E-02 -0.448185E+00 + Van der Waals : 0.557151E-04 0.151389E-04 -0.149952E-03 + ---------------------------------------------------------------- + Total forces( 35) : 0.150512E-03 -0.723312E-04 0.483787E-03 + atom # 36 + Hellmann-Feynman : -0.507662E-01 0.346971E-01 -0.452968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.418741E-05 -0.370321E-05 -0.120936E-03 + Hartree pot. SCF incomplete : -0.691990E-06 0.110755E-05 -0.214927E-06 + Pulay + GGA : 0.507264E-01 -0.347614E-01 0.453498E+00 + Van der Waals : 0.466166E-04 -0.391282E-04 0.377491E-03 + ---------------------------------------------------------------- + Total forces( 36) : 0.189315E-05 -0.106101E-03 0.786653E-03 + atom # 37 + Hellmann-Feynman : 0.685190E-01 -0.103901E+00 0.601032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.605349E-05 -0.178059E-05 0.267048E-03 + Hartree pot. SCF incomplete : -0.405035E-05 0.624908E-06 0.190327E-05 + Pulay + GGA : -0.689162E-01 0.104093E+00 -0.601151E+00 + Van der Waals : -0.101749E-03 0.121362E-03 0.344048E-03 + ---------------------------------------------------------------- + Total forces( 37) : -0.496993E-03 0.312192E-03 0.493863E-03 + atom # 38 + Hellmann-Feynman : -0.894136E-02 0.573549E-01 -0.487785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258853E-05 -0.802063E-05 -0.228806E-03 + Hartree pot. SCF incomplete : 0.914316E-06 -0.113056E-05 -0.228053E-05 + Pulay + GGA : 0.863372E-02 -0.570703E-01 0.488063E+00 + Van der Waals : 0.100245E-03 -0.549845E-04 0.236545E-03 + ---------------------------------------------------------------- + Total forces( 38) : -0.203887E-03 0.220468E-03 0.284001E-03 + atom # 39 + Hellmann-Feynman : -0.103768E+00 0.491179E-01 0.145029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224534E-04 0.657252E-05 -0.135584E-03 + Hartree pot. SCF incomplete : -0.809820E-05 0.294622E-05 0.802363E-05 + Pulay + GGA : 0.103442E+00 -0.480984E-01 -0.145775E+00 + Van der Waals : 0.122589E-03 -0.716002E-04 0.201264E-03 + ---------------------------------------------------------------- + Total forces( 39) : -0.233242E-03 0.957434E-03 -0.672477E-03 + atom # 40 + Hellmann-Feynman : 0.247522E-01 -0.110316E+00 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.633765E-04 -0.155540E-04 0.643954E-02 + Hartree pot. SCF incomplete : -0.802297E-06 0.299609E-06 -0.522622E-05 + Pulay + GGA : -0.243692E-01 0.109871E+00 0.142625E+02 + Van der Waals : -0.350706E-04 0.309866E-03 -0.884732E-01 + ---------------------------------------------------------------- + Total forces( 40) : 0.283827E-03 -0.150439E-03 -0.237549E-03 + atom # 41 + Hellmann-Feynman : 0.968179E-01 -0.178890E+00 0.271022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210766E-04 0.774927E-05 0.185085E-02 + Hartree pot. SCF incomplete : -0.414463E-05 0.151296E-05 -0.361608E-05 + Pulay + GGA : -0.967245E-01 0.178968E+00 -0.275049E+00 + Van der Waals : -0.685421E-04 0.258520E-03 0.250752E-02 + ---------------------------------------------------------------- + Total forces( 41) : -0.339734E-06 0.345591E-03 0.328338E-03 + atom # 42 + Hellmann-Feynman : 0.267832E-01 -0.919258E-01 -0.211136E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989051E-03 0.898392E-03 -0.696550E-02 + Hartree pot. SCF incomplete : 0.106207E-04 -0.500288E-05 0.159048E-04 + Pulay + GGA : -0.274395E-01 0.914312E-01 0.217553E+01 + Van der Waals : 0.595624E-04 0.170023E-03 -0.579662E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.402914E-03 0.568790E-03 -0.745447E-03 + atom # 43 + Hellmann-Feynman : 0.165038E-01 -0.764042E-02 0.191827E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.869822E-04 0.184898E-03 0.532495E-02 + Hartree pot. SCF incomplete : -0.269691E-06 0.482796E-07 0.256551E-05 + Pulay + GGA : -0.165977E-01 0.724729E-02 -0.192684E+01 + Van der Waals : 0.258036E-04 -0.189105E-04 0.586106E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.186239E-04 -0.227101E-03 0.553648E-01 + atom # 44 + Hellmann-Feynman : 0.471337E-01 0.273343E-01 0.142760E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202467E-03 -0.157680E-03 -0.298925E-02 + Hartree pot. SCF incomplete : -0.233239E-06 0.483239E-07 -0.309797E-05 + Pulay + GGA : -0.455112E-01 -0.263987E-01 -0.143435E+02 + Van der Waals : -0.189367E-04 0.337783E-04 0.884434E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.140093E-02 0.811661E-03 0.179929E-01 + atom # 45 + Hellmann-Feynman : 0.111083E-01 0.630930E-01 -0.134885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897680E-05 0.599787E-05 -0.631600E-04 + Hartree pot. SCF incomplete : 0.117182E-04 0.608336E-05 -0.910978E-05 + Pulay + GGA : -0.111000E-01 -0.630170E-01 0.134949E+00 + Van der Waals : -0.130713E-04 -0.452868E-04 0.172029E-03 + ---------------------------------------------------------------- + Total forces( 45) : 0.160086E-04 0.428142E-04 0.163672E-03 + atom # 46 + Hellmann-Feynman : -0.312716E-01 -0.180407E-01 -0.193560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303914E-06 -0.345569E-07 -0.150420E-02 + Hartree pot. SCF incomplete : 0.788484E-06 -0.300835E-06 -0.213561E-05 + Pulay + GGA : 0.290002E-01 0.166862E-01 0.165879E+00 + Van der Waals : 0.294991E-05 0.237646E-05 -0.330612E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.226794E-02 -0.135249E-02 -0.324930E-01 + atom # 47 + Hellmann-Feynman : 0.112041E-01 0.647668E-02 -0.764203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.330267E-05 -0.816395E-06 -0.910223E-05 + Hartree pot. SCF incomplete : -0.594171E-07 -0.213796E-06 0.607429E-05 + Pulay + GGA : -0.100665E-01 -0.583887E-02 0.723004E+00 + Van der Waals : -0.148341E-04 -0.879433E-05 -0.440024E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.111947E-02 0.627988E-03 -0.416427E-01 + atom # 48 + Hellmann-Feynman : 0.313092E-01 0.180966E-01 0.536816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.140139E-04 -0.129595E-04 0.868864E-04 + Hartree pot. SCF incomplete : -0.347843E-05 -0.255402E-05 -0.818280E-05 + Pulay + GGA : -0.314041E-01 -0.183216E-01 -0.535878E+00 + Van der Waals : -0.827978E-05 0.394108E-04 -0.446058E-03 + ---------------------------------------------------------------- + Total forces( 48) : -0.926116E-04 -0.201101E-03 0.571303E-03 + atom # 49 + Hellmann-Feynman : -0.242029E-01 -0.139231E-01 0.457086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.833542E-05 -0.433925E-05 0.201714E-03 + Hartree pot. SCF incomplete : -0.466866E-05 -0.210507E-07 0.621961E-06 + Pulay + GGA : 0.242381E-01 0.139488E-01 -0.456695E+00 + Van der Waals : 0.920929E-04 0.522311E-04 -0.231949E-03 + ---------------------------------------------------------------- + Total forces( 49) : 0.114298E-03 0.736019E-04 0.360737E-03 + atom # 50 + Hellmann-Feynman : 0.986979E-01 0.570283E-01 -0.465734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111867E-04 -0.646997E-05 -0.117130E-03 + Hartree pot. SCF incomplete : -0.223988E-05 -0.126634E-05 -0.131262E-05 + Pulay + GGA : -0.986937E-01 -0.570144E-01 0.465996E+00 + Van der Waals : -0.552369E-04 -0.322579E-04 0.485597E-03 + ---------------------------------------------------------------- + Total forces( 50) : -0.645179E-04 -0.260873E-04 0.629255E-03 + atom # 51 + Hellmann-Feynman : -0.557931E-01 0.111236E+00 0.601162E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128325E-05 0.619483E-05 0.266671E-03 + Hartree pot. SCF incomplete : 0.614415E-06 -0.182653E-05 0.252555E-05 + Pulay + GGA : 0.557395E-01 -0.111654E+00 -0.601275E+00 + Van der Waals : 0.650185E-04 -0.156095E-03 0.349609E-03 + ---------------------------------------------------------------- + Total forces( 51) : 0.133057E-04 -0.570092E-03 0.505744E-03 + atom # 52 + Hellmann-Feynman : 0.434172E-01 0.251769E-01 -0.460461E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.164033E-04 0.853542E-05 -0.285925E-03 + Hartree pot. SCF incomplete : 0.125509E-05 0.399863E-06 0.182904E-05 + Pulay + GGA : -0.437063E-01 -0.253207E-01 0.461490E+00 + Van der Waals : 0.303186E-04 0.820828E-05 0.178035E-03 + ---------------------------------------------------------------- + Total forces( 52) : -0.241090E-03 -0.126657E-03 0.923178E-03 + atom # 53 + Hellmann-Feynman : 0.338994E-01 0.196289E-01 0.175280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247345E-05 -0.273015E-05 -0.146083E-03 + Hartree pot. SCF incomplete : -0.781894E-06 -0.310851E-06 0.389421E-05 + Pulay + GGA : -0.341727E-01 -0.197673E-01 -0.174661E+00 + Van der Waals : -0.455705E-04 -0.369029E-04 -0.834335E-04 + ---------------------------------------------------------------- + Total forces( 53) : -0.322127E-03 -0.178310E-03 0.393869E-03 + atom # 54 + Hellmann-Feynman : -0.830684E-01 0.764220E-01 -0.141805E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754698E-04 0.107800E-04 0.642517E-02 + Hartree pot. SCF incomplete : -0.282791E-06 -0.163835E-05 -0.530690E-05 + Pulay + GGA : 0.828444E-01 -0.758489E-01 0.142623E+02 + Van der Waals : 0.291623E-03 -0.229314E-03 -0.884816E-01 + ---------------------------------------------------------------- + Total forces( 54) : -0.818505E-05 0.352941E-03 -0.238018E-03 + atom # 55 + Hellmann-Feynman : 0.262277E-01 0.150218E-01 0.195949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.380174E-04 -0.219204E-04 0.200714E-02 + Hartree pot. SCF incomplete : 0.217874E-06 0.170903E-06 -0.230516E-05 + Pulay + GGA : -0.268971E-01 -0.153827E-01 -0.199779E+00 + Van der Waals : -0.464383E-04 -0.282928E-04 0.299955E-02 + ---------------------------------------------------------------- + Total forces( 55) : -0.753674E-03 -0.410917E-03 0.117366E-02 + atom # 56 + Hellmann-Feynman : -0.414125E-01 -0.241478E-01 -0.175163E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.575975E-03 0.343457E-03 -0.663155E-02 + Hartree pot. SCF incomplete : -0.309113E-05 0.150845E-06 0.641152E-05 + Pulay + GGA : 0.403688E-01 0.234838E-01 0.181656E+01 + Van der Waals : 0.122486E-03 0.134347E-03 -0.581019E-01 + ---------------------------------------------------------------- + Total forces( 56) : -0.348393E-03 -0.186103E-03 0.206500E-03 + atom # 57 + Hellmann-Feynman : 0.453191E-01 -0.144034E+00 0.197848E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.906184E-04 0.252092E-03 0.488720E-02 + Hartree pot. SCF incomplete : -0.171338E-06 0.443227E-06 0.990157E-06 + Pulay + GGA : -0.430898E-01 0.137932E+00 -0.198770E+01 + Van der Waals : 0.270849E-04 -0.183851E-04 0.585344E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.216563E-02 -0.586767E-02 0.542031E-01 + atom # 58 + Hellmann-Feynman : 0.104743E+00 -0.891439E-01 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.597524E-03 0.354091E-03 -0.197230E-02 + Hartree pot. SCF incomplete : 0.489730E-07 0.564140E-06 -0.533013E-05 + Pulay + GGA : -0.101135E+00 0.849648E-01 -0.144360E+02 + Van der Waals : 0.180763E-04 -0.177853E-04 0.884822E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.302867E-02 -0.384224E-02 0.208788E-01 + atom # 59 + Hellmann-Feynman : -0.567515E-01 -0.511909E-01 -0.939620E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238161E-04 0.201830E-05 -0.824233E-04 + Hartree pot. SCF incomplete : -0.125379E-05 -0.380900E-05 0.129283E-05 + Pulay + GGA : 0.567036E-01 0.512279E-01 0.940645E-01 + Van der Waals : 0.202549E-04 0.310683E-04 0.191849E-03 + ---------------------------------------------------------------- + Total forces( 59) : -0.507159E-05 0.663025E-04 0.213211E-03 + atom # 60 + Hellmann-Feynman : 0.295273E-01 -0.475708E-01 -0.209093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187756E-05 -0.299645E-04 -0.152215E-02 + Hartree pot. SCF incomplete : -0.233871E-06 0.126515E-05 -0.185096E-05 + Pulay + GGA : -0.291719E-01 0.457405E-01 0.178785E+00 + Van der Waals : 0.627391E-05 -0.328055E-05 -0.329269E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.359539E-03 -0.186229E-02 -0.351246E-01 + atom # 61 + Hellmann-Feynman : 0.563166E-01 -0.381794E-01 -0.673533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258944E-05 0.238069E-05 -0.257865E-04 + Hartree pot. SCF incomplete : 0.396165E-06 0.449505E-06 0.481891E-05 + Pulay + GGA : -0.543907E-01 0.384454E-01 0.633833E+00 + Van der Waals : -0.658683E-05 -0.153729E-05 -0.464770E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.191712E-02 0.267272E-03 -0.401863E-01 + atom # 62 + Hellmann-Feynman : -0.884956E-01 -0.193940E-01 0.497301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462423E-05 0.310226E-05 0.109285E-03 + Hartree pot. SCF incomplete : 0.152611E-05 0.199693E-06 0.825796E-06 + Pulay + GGA : 0.884236E-01 0.192828E-01 -0.496445E+00 + Van der Waals : 0.600003E-04 0.189863E-04 -0.421805E-03 + ---------------------------------------------------------------- + Total forces( 62) : -0.589124E-05 -0.889369E-04 0.545053E-03 + atom # 63 + Hellmann-Feynman : 0.106582E-02 0.153068E-01 0.448678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157088E-04 0.500115E-05 0.171066E-03 + Hartree pot. SCF incomplete : -0.578139E-05 -0.220268E-05 -0.310212E-06 + Pulay + GGA : -0.107669E-02 -0.151708E-01 -0.448215E+00 + Van der Waals : 0.471690E-04 0.360912E-04 -0.151606E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.148121E-04 0.174897E-03 0.482427E-03 + atom # 64 + Hellmann-Feynman : 0.471119E-02 -0.613180E-01 -0.453003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.479738E-05 -0.210884E-05 -0.120725E-03 + Hartree pot. SCF incomplete : -0.123193E-05 -0.250812E-05 -0.182804E-05 + Pulay + GGA : -0.479558E-02 0.613348E-01 0.453538E+00 + Van der Waals : -0.627155E-05 0.563241E-04 0.372195E-03 + ---------------------------------------------------------------- + Total forces( 64) : -0.966960E-04 0.685239E-04 0.784404E-03 + atom # 65 + Hellmann-Feynman : 0.715255E-01 0.664422E-01 0.789484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107558E-04 0.165793E-04 0.344437E-03 + Hartree pot. SCF incomplete : 0.118811E-05 -0.365392E-05 0.347442E-05 + Pulay + GGA : -0.700772E-01 -0.674819E-01 -0.792516E+00 + Van der Waals : -0.933296E-04 0.821121E-04 0.464931E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.134545E-02 -0.944695E-03 -0.221901E-02 + atom # 66 + Hellmann-Feynman : 0.451413E-01 -0.363888E-01 -0.487818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.522004E-05 0.593129E-05 -0.228494E-03 + Hartree pot. SCF incomplete : 0.656591E-06 0.238992E-05 0.121277E-05 + Pulay + GGA : -0.450593E-01 0.359992E-01 0.488089E+00 + Van der Waals : 0.410195E-05 0.109310E-03 0.233655E-03 + ---------------------------------------------------------------- + Total forces( 66) : 0.815460E-04 -0.271986E-03 0.277277E-03 + atom # 67 + Hellmann-Feynman : -0.925259E-02 -0.114478E+00 0.145064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.606133E-05 -0.228226E-04 -0.136320E-03 + Hartree pot. SCF incomplete : 0.236385E-06 -0.640304E-05 0.947137E-05 + Pulay + GGA : 0.995643E-02 0.113705E+00 -0.145819E+00 + Van der Waals : 0.790631E-05 0.144015E-03 0.205649E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.705926E-03 -0.658029E-03 -0.675900E-03 + atom # 68 + Hellmann-Feynman : -0.230130E+00 0.359633E+00 -0.145752E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362698E-03 0.212864E-02 0.450028E-02 + Hartree pot. SCF incomplete : -0.582029E-06 0.632869E-07 -0.458516E-06 + Pulay + GGA : 0.234376E+00 -0.366168E+00 0.146514E+02 + Van der Waals : -0.453834E-02 0.568993E-02 -0.830241E-01 + ---------------------------------------------------------------- + Total forces( 68) : 0.693398E-04 0.128401E-02 -0.235154E-02 + atom # 69 + Hellmann-Feynman : -0.106579E+00 0.173312E+00 0.271312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208253E-05 -0.239682E-04 0.185041E-02 + Hartree pot. SCF incomplete : 0.417587E-05 -0.119039E-05 -0.276297E-05 + Pulay + GGA : 0.106650E+00 -0.173240E+00 -0.275345E+00 + Van der Waals : 0.207446E-03 -0.197851E-03 0.253455E-02 + ---------------------------------------------------------------- + Total forces( 69) : 0.281066E-03 -0.150827E-03 0.349134E-03 + atom # 70 + Hellmann-Feynman : -0.660822E-01 0.688138E-01 -0.211135E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125559E-02 0.435783E-03 -0.697756E-02 + Hartree pot. SCF incomplete : 0.313521E-06 0.111135E-04 0.152227E-04 + Pulay + GGA : 0.653635E-01 -0.692269E-01 0.217554E+01 + Van der Waals : 0.134870E-03 0.446626E-04 -0.579695E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.672035E-03 0.784223E-04 -0.739568E-03 + atom # 71 + Hellmann-Feynman : 0.107556E+00 -0.619156E-01 0.196499E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102584E-03 0.402829E-04 0.459207E-02 + Hartree pot. SCF incomplete : -0.401009E-06 0.175831E-06 0.695071E-07 + Pulay + GGA : -0.105124E+00 0.605120E-01 -0.197571E+01 + Van der Waals : 0.153605E-04 -0.100972E-04 0.584610E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.234446E-02 -0.137324E-02 0.523332E-01 + atom # 72 + Hellmann-Feynman : 0.103209E+00 -0.595409E-01 0.143999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589312E-03 0.299289E-03 -0.972009E-03 + Hartree pot. SCF incomplete : 0.101092E-05 -0.520601E-06 -0.686473E-05 + Pulay + GGA : -0.979069E-01 0.564716E-01 -0.144607E+02 + Van der Waals : 0.210740E-04 -0.122384E-04 0.885450E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.473467E-02 -0.278285E-02 0.268087E-01 + atom # 73 + Hellmann-Feynman : 0.137470E+00 -0.794587E-01 -0.343919E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.308912E-04 -0.169589E-04 -0.123459E-03 + Hartree pot. SCF incomplete : 0.115522E-05 0.448841E-05 -0.272622E-05 + Pulay + GGA : -0.137438E+00 0.794337E-01 0.346080E-01 + Van der Waals : -0.110286E-03 0.655087E-04 0.246747E-03 + ---------------------------------------------------------------- + Total forces( 73) : -0.453868E-04 0.280309E-04 0.336591E-03 + atom # 74 + Hellmann-Feynman : 0.131491E-01 -0.796943E-01 -0.185966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152704E-04 -0.135896E-04 -0.153846E-02 + Hartree pot. SCF incomplete : -0.397671E-06 -0.416278E-07 0.246804E-06 + Pulay + GGA : -0.119654E-01 0.763569E-01 0.154267E+00 + Van der Waals : 0.416168E-05 -0.293860E-05 -0.327889E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.120272E-02 -0.335397E-02 -0.365160E-01 + atom # 75 + Hellmann-Feynman : 0.595804E-02 -0.351360E-02 -0.650037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.163507E-04 -0.831253E-05 -0.362161E-04 + Hartree pot. SCF incomplete : 0.543947E-06 0.255621E-05 0.355877E-05 + Pulay + GGA : -0.498598E-02 0.293234E-02 0.608679E+00 + Van der Waals : 0.293695E-04 -0.171232E-04 -0.491205E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.101833E-02 -0.604140E-03 -0.418820E-01 + atom # 76 + Hellmann-Feynman : 0.211586E-02 -0.118183E-02 0.536577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106890E-04 -0.590995E-05 0.109356E-03 + Hartree pot. SCF incomplete : 0.758715E-06 0.181830E-05 0.701544E-06 + Pulay + GGA : -0.207163E-02 0.115585E-02 -0.535363E+00 + Van der Waals : -0.181920E-04 0.170227E-04 -0.379941E-03 + ---------------------------------------------------------------- + Total forces( 76) : 0.374908E-04 -0.130504E-04 0.944654E-03 + atom # 77 + Hellmann-Feynman : -0.188901E-02 -0.348993E-01 0.494586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840385E-05 -0.640781E-06 0.203199E-03 + Hartree pot. SCF incomplete : -0.510045E-05 -0.105938E-04 0.653991E-06 + Pulay + GGA : 0.181797E-02 0.349212E-01 -0.493882E+00 + Van der Waals : -0.144242E-04 0.511024E-04 -0.200665E-03 + ---------------------------------------------------------------- + Total forces( 77) : -0.989711E-04 0.618185E-04 0.706424E-03 + atom # 78 + Hellmann-Feynman : -0.404348E-01 0.234037E-01 -0.504264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718687E-05 0.435318E-05 -0.138976E-03 + Hartree pot. SCF incomplete : 0.171741E-05 0.186135E-05 0.343745E-06 + Pulay + GGA : 0.403459E-01 -0.233518E-01 0.504716E+00 + Van der Waals : -0.108045E-04 0.115811E-04 0.460323E-03 + ---------------------------------------------------------------- + Total forces( 78) : -0.105225E-03 0.697220E-04 0.773333E-03 + atom # 79 + Hellmann-Feynman : 0.177212E+00 -0.102384E+00 0.666858E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114140E-05 0.293125E-05 0.355783E-03 + Hartree pot. SCF incomplete : -0.268241E-05 0.315405E-05 0.916002E-06 + Pulay + GGA : -0.175983E+00 0.101675E+00 -0.672441E+00 + Van der Waals : -0.139238E-03 0.101827E-03 0.161236E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.108653E-02 -0.601000E-03 -0.506532E-02 + atom # 80 + Hellmann-Feynman : -0.178076E-01 0.576041E-01 -0.512226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103206E-04 0.203925E-04 -0.247428E-03 + Hartree pot. SCF incomplete : 0.275117E-06 -0.621959E-06 0.695395E-06 + Pulay + GGA : 0.179570E-01 -0.579776E-01 0.512212E+00 + Van der Waals : 0.446192E-05 -0.272061E-04 0.280406E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.164452E-03 -0.380913E-03 0.195127E-04 + atom # 81 + Hellmann-Feynman : -0.546318E-01 0.316239E-01 0.811207E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120661E-04 0.672415E-05 -0.173140E-03 + Hartree pot. SCF incomplete : -0.554150E-06 0.227925E-05 -0.870898E-06 + Pulay + GGA : 0.556740E-01 -0.322138E-01 -0.828359E-01 + Van der Waals : 0.577127E-04 -0.230844E-04 0.200239E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.108734E-02 -0.603910E-03 -0.168889E-02 + atom # 82 + Hellmann-Feynman : -0.460441E+01 0.265875E+01 -0.529896E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106321E-01 -0.610593E-02 0.169769E-01 + Hartree pot. SCF incomplete : -0.159034E-05 0.116989E-05 -0.174065E-05 + Pulay + GGA : 0.460626E+01 -0.265984E+01 0.534549E+01 + Van der Waals : -0.262430E-03 0.163972E-03 -0.861360E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.122254E-01 -0.703419E-02 -0.226268E-01 + atom # 83 + Hellmann-Feynman : 0.205445E+00 -0.198769E+00 0.233486E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216177E-03 0.717293E-05 0.203900E-02 + Hartree pot. SCF incomplete : 0.719039E-05 -0.759840E-05 -0.273264E-05 + Pulay + GGA : -0.204501E+00 0.197925E+00 -0.242786E+00 + Van der Waals : -0.247261E-03 0.412232E-03 0.275959E-02 + ---------------------------------------------------------------- + Total forces( 83) : 0.920184E-03 -0.432486E-03 -0.450380E-02 + atom # 84 + Hellmann-Feynman : -0.782264E+00 0.451430E+00 -0.120782E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822391E-04 -0.236601E-04 -0.474577E-02 + Hartree pot. SCF incomplete : 0.256904E-05 -0.201890E-05 0.467094E-05 + Pulay + GGA : 0.783686E+00 -0.452265E+00 0.126144E+01 + Van der Waals : -0.125752E-02 0.730058E-03 -0.540133E-01 + ---------------------------------------------------------------- + Total forces( 84) : 0.248506E-03 -0.129776E-03 -0.513217E-02 + atom # 85 + Hellmann-Feynman : 0.146045E+00 0.844144E-01 0.195094E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314276E-03 -0.200189E-03 0.486211E-02 + Hartree pot. SCF incomplete : -0.397429E-06 0.402080E-07 0.835665E-06 + Pulay + GGA : -0.139711E+00 -0.807580E-01 -0.196224E+01 + Van der Waals : 0.284346E-04 -0.296273E-04 0.584971E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.604852E-02 0.342662E-02 0.520643E-01 + atom # 86 + Hellmann-Feynman : 0.149771E+00 -0.218875E-01 0.144464E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.702587E-03 -0.200597E-03 -0.120859E-02 + Hartree pot. SCF incomplete : 0.675957E-06 0.201876E-06 -0.603814E-05 + Pulay + GGA : -0.142893E+00 0.214171E-01 -0.145082E+02 + Van der Waals : 0.291291E-04 0.306455E-04 0.885236E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.620530E-02 -0.640186E-03 0.255584E-01 + atom # 87 + Hellmann-Feynman : -0.442417E-02 -0.250708E-02 -0.711383E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272034E-04 0.163350E-04 -0.911982E-04 + Hartree pot. SCF incomplete : -0.239004E-05 -0.294973E-05 -0.135132E-05 + Pulay + GGA : 0.434537E-02 0.246442E-02 0.712152E-01 + Van der Waals : -0.406981E-04 -0.240362E-04 0.198555E-03 + ---------------------------------------------------------------- + Total forces( 87) : -0.946800E-04 -0.533184E-04 0.183001E-03 + atom # 88 + Hellmann-Feynman : 0.754305E-01 0.283586E-01 -0.186106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195421E-04 -0.620711E-05 -0.153861E-02 + Hartree pot. SCF incomplete : -0.648497E-06 -0.291112E-06 0.647063E-06 + Pulay + GGA : -0.719906E-01 -0.277763E-01 0.154401E+00 + Van der Waals : 0.388157E-05 -0.302458E-05 -0.327808E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.346269E-02 0.572742E-03 -0.365208E-01 + atom # 89 + Hellmann-Feynman : 0.536115E-01 -0.139250E-01 -0.650526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257053E-04 0.131175E-04 -0.356643E-04 + Hartree pot. SCF incomplete : -0.190783E-06 -0.575497E-06 0.548750E-05 + Pulay + GGA : -0.518726E-01 0.131669E-01 0.611828E+00 + Van der Waals : -0.538315E-05 -0.686867E-05 -0.477140E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.175900E-02 -0.752454E-03 -0.392055E-01 + atom # 90 + Hellmann-Feynman : -0.804496E-01 -0.464735E-01 0.516375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981212E-05 0.580614E-05 0.120255E-03 + Hartree pot. SCF incomplete : 0.327853E-06 -0.274311E-06 -0.389196E-06 + Pulay + GGA : 0.806373E-01 0.465877E-01 -0.515400E+00 + Van der Waals : 0.451923E-04 0.329860E-04 -0.453973E-03 + ---------------------------------------------------------------- + Total forces( 90) : 0.243028E-03 0.152689E-03 0.640372E-03 + atom # 91 + Hellmann-Feynman : 0.292428E-01 0.191006E-01 0.494622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.303819E-05 0.835434E-05 0.203142E-03 + Hartree pot. SCF incomplete : 0.116608E-05 0.352864E-05 0.323750E-06 + Pulay + GGA : -0.292842E-01 -0.190389E-01 -0.493923E+00 + Van der Waals : -0.492355E-04 -0.584618E-05 -0.198142E-03 + ---------------------------------------------------------------- + Total forces( 91) : -0.925666E-04 0.677449E-04 0.704360E-03 + atom # 92 + Hellmann-Feynman : -0.175525E-01 -0.672457E-01 -0.485397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.707505E-05 0.116065E-04 -0.122069E-03 + Hartree pot. SCF incomplete : -0.108517E-05 -0.335736E-05 0.695455E-07 + Pulay + GGA : 0.175681E-01 0.672749E-01 0.485766E+00 + Van der Waals : -0.106074E-04 0.434097E-04 0.402699E-03 + ---------------------------------------------------------------- + Total forces( 92) : -0.314590E-05 0.807895E-04 0.650346E-03 + atom # 93 + Hellmann-Feynman : 0.475379E-01 0.272876E-01 0.808080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703162E-05 -0.468684E-05 0.265443E-03 + Hartree pot. SCF incomplete : -0.462786E-06 0.537028E-06 0.180648E-05 + Pulay + GGA : -0.467924E-01 -0.268526E-01 -0.811209E+00 + Van der Waals : -0.208546E-03 -0.116986E-03 0.366203E-03 + ---------------------------------------------------------------- + Total forces( 93) : 0.529520E-03 0.313866E-03 -0.249614E-02 + atom # 94 + Hellmann-Feynman : -0.588622E-01 -0.133795E-01 -0.512190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123330E-04 -0.195366E-04 -0.248093E-03 + Hartree pot. SCF incomplete : 0.892245E-06 -0.172806E-06 -0.124149E-06 + Pulay + GGA : 0.592656E-01 0.134442E-01 0.512184E+00 + Van der Waals : 0.317726E-04 0.203561E-04 0.279454E-03 + ---------------------------------------------------------------- + Total forces( 94) : 0.423692E-03 0.654251E-04 0.251938E-04 + atom # 95 + Hellmann-Feynman : -0.766055E-02 -0.323140E-01 0.175006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137046E-04 -0.232066E-06 -0.177045E-03 + Hartree pot. SCF incomplete : 0.303930E-06 -0.242457E-05 -0.625312E-06 + Pulay + GGA : 0.840251E-02 0.324401E-01 -0.175418E+00 + Van der Waals : -0.488602E-04 -0.453654E-04 0.186156E-03 + ---------------------------------------------------------------- + Total forces( 95) : 0.707111E-03 0.780971E-04 -0.403495E-03 + atom # 96 + Hellmann-Feynman : -0.101142E+01 -0.583058E+00 -0.137164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532402E-02 -0.302786E-02 0.580239E-02 + Hartree pot. SCF incomplete : -0.569086E-06 -0.147266E-05 0.718395E-06 + Pulay + GGA : 0.102697E+01 0.591930E+00 0.137863E+02 + Van der Waals : -0.983662E-02 -0.561080E-02 -0.793769E-01 + ---------------------------------------------------------------- + Total forces( 96) : 0.386220E-03 0.232258E-03 -0.367378E-02 + atom # 97 + Hellmann-Feynman : 0.274789E+00 -0.785873E-01 0.233589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105472E-03 -0.189695E-03 0.203486E-02 + Hartree pot. SCF incomplete : -0.281934E-05 0.287563E-06 -0.203438E-05 + Pulay + GGA : -0.273550E+00 0.781796E-01 -0.242900E+00 + Van der Waals : -0.488679E-03 0.430733E-04 0.275038E-02 + ---------------------------------------------------------------- + Total forces( 97) : 0.853695E-03 -0.554124E-03 -0.452766E-02 + atom # 98 + Hellmann-Feynman : -0.245825E+00 -0.328646E-01 -0.198381E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663904E-03 -0.191700E-02 -0.841966E-02 + Hartree pot. SCF incomplete : 0.152158E-05 -0.972273E-06 0.771890E-05 + Pulay + GGA : 0.246085E+00 0.344615E-01 0.204849E+01 + Van der Waals : -0.361478E-03 -0.397779E-03 -0.572577E-01 + ---------------------------------------------------------------- + Total forces( 98) : -0.763216E-03 -0.718763E-03 -0.990676E-03 + atom # 99 + Hellmann-Feynman : 0.102146E+00 0.111608E+00 0.197845E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189799E-03 -0.233050E-03 0.488698E-02 + Hartree pot. SCF incomplete : -0.523019E-06 -0.346103E-06 0.613729E-06 + Pulay + GGA : -0.979780E-01 -0.106626E+00 -0.198767E+01 + Van der Waals : 0.406818E-04 -0.366228E-04 0.585332E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.401818E-02 0.471205E-02 0.542033E-01 + atom # 100 + Hellmann-Feynman : 0.559500E-01 0.140715E+00 0.144461E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489474E-03 -0.568853E-03 -0.120853E-02 + Hartree pot. SCF incomplete : 0.514872E-06 0.520533E-07 -0.622897E-05 + Pulay + GGA : -0.529149E-01 -0.134522E+00 -0.145079E+02 + Van der Waals : 0.329613E-05 0.736830E-04 0.885230E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.254943E-02 0.569750E-02 0.255473E-01 + atom # 101 + Hellmann-Feynman : 0.726079E-01 -0.234408E-01 -0.939824E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127166E-04 0.207061E-04 -0.825178E-04 + Hartree pot. SCF incomplete : -0.221865E-05 -0.921871E-06 -0.150052E-05 + Pulay + GGA : -0.726102E-01 0.233862E-01 0.940815E-01 + Van der Waals : -0.354537E-04 0.239281E-05 0.197608E-03 + ---------------------------------------------------------------- + Total forces( 101) : -0.526960E-04 -0.324043E-04 0.212707E-03 + atom # 102 + Hellmann-Feynman : 0.623072E-01 0.510867E-01 -0.186081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429285E-05 0.201546E-04 -0.153864E-02 + Hartree pot. SCF incomplete : 0.864146E-07 -0.116273E-06 -0.700384E-07 + Pulay + GGA : -0.600464E-01 -0.484621E-01 0.154379E+00 + Van der Waals : -0.781662E-07 0.430380E-05 -0.327828E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.226506E-02 0.264897E-02 -0.365190E-01 + atom # 103 + Hellmann-Feynman : 0.147889E-01 0.533746E-01 -0.650544E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232424E-04 0.173280E-04 -0.358649E-04 + Hartree pot. SCF incomplete : -0.167491E-05 -0.173947E-05 0.347470E-05 + Pulay + GGA : -0.145569E-01 -0.515182E-01 0.611845E+00 + Van der Waals : -0.840800E-05 -0.113157E-05 -0.477603E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.245245E-03 0.187078E-02 -0.392089E-01 + atom # 104 + Hellmann-Feynman : 0.609943E-01 -0.667865E-01 0.497273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466545E-05 0.233527E-05 0.108779E-03 + Hartree pot. SCF incomplete : -0.128121E-05 -0.423816E-06 0.727698E-06 + Pulay + GGA : -0.608563E-01 0.667992E-01 -0.496427E+00 + Van der Waals : -0.435921E-04 0.433675E-04 -0.415971E-03 + ---------------------------------------------------------------- + Total forces( 104) : 0.885138E-04 0.580022E-04 0.539024E-03 + atom # 105 + Hellmann-Feynman : 0.312390E-01 0.157966E-01 0.494622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.517576E-05 -0.662691E-05 0.202963E-03 + Hartree pot. SCF incomplete : -0.228737E-05 -0.267488E-05 0.250362E-07 + Pulay + GGA : -0.311936E-01 -0.158567E-01 -0.493925E+00 + Van der Waals : -0.325974E-04 -0.359829E-04 -0.196119E-03 + ---------------------------------------------------------------- + Total forces( 105) : 0.157119E-04 -0.105378E-03 0.703976E-03 + atom # 106 + Hellmann-Feynman : -0.670824E-01 0.183612E-01 -0.485232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627386E-05 -0.125380E-04 -0.122008E-03 + Hartree pot. SCF incomplete : -0.776871E-07 -0.523319E-06 -0.425253E-06 + Pulay + GGA : 0.671118E-01 -0.183469E-01 0.485601E+00 + Van der Waals : 0.299889E-04 -0.272109E-04 0.405878E-03 + ---------------------------------------------------------------- + Total forces( 106) : 0.655838E-04 -0.259865E-04 0.652653E-03 + atom # 107 + Hellmann-Feynman : -0.933752E-01 0.286836E-01 0.789449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.769267E-05 -0.132377E-04 0.346540E-03 + Hartree pot. SCF incomplete : 0.542711E-05 0.242441E-05 0.279773E-05 + Pulay + GGA : 0.935630E-01 -0.268790E-01 -0.792493E+00 + Van der Waals : -0.841996E-05 -0.137522E-03 0.469388E-03 + ---------------------------------------------------------------- + Total forces( 107) : 0.177192E-03 0.165625E-02 -0.222574E-02 + atom # 108 + Hellmann-Feynman : -0.409511E-01 -0.442334E-01 -0.512169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227426E-04 -0.139433E-05 -0.248132E-03 + Hartree pot. SCF incomplete : 0.551771E-06 0.729151E-06 -0.172988E-06 + Pulay + GGA : 0.412048E-01 0.445578E-01 0.512167E+00 + Van der Waals : 0.307365E-04 0.265323E-04 0.275372E-03 + ---------------------------------------------------------------- + Total forces( 108) : 0.262260E-03 0.350247E-03 0.245892E-04 + atom # 109 + Hellmann-Feynman : -0.318917E-01 0.950076E-02 0.175039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.798048E-05 0.108392E-04 -0.176738E-03 + Hartree pot. SCF incomplete : 0.171001E-06 0.139551E-05 0.149681E-05 + Pulay + GGA : 0.323639E-01 -0.890695E-02 -0.175453E+00 + Van der Waals : -0.591520E-04 -0.143744E-04 0.186354E-03 + ---------------------------------------------------------------- + Total forces( 109) : 0.421233E-03 0.591674E-03 -0.403024E-03 + atom # 110 + Hellmann-Feynman : -0.196768E+00 -0.379444E+00 -0.145762E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.196502E-02 -0.732826E-03 0.452454E-02 + Hartree pot. SCF incomplete : 0.102970E-05 -0.595487E-06 0.103202E-06 + Pulay + GGA : 0.200270E+00 0.386596E+00 0.146522E+02 + Van der Waals : -0.267563E-02 -0.697404E-02 -0.828805E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.113688E-02 -0.555941E-03 -0.235199E-02 + atom # 111 + Hellmann-Feynman : 0.695655E-01 0.276866E+00 0.233533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110855E-03 0.187013E-03 0.204433E-02 + Hartree pot. SCF incomplete : 0.768631E-05 0.657019E-05 -0.189552E-05 + Pulay + GGA : -0.693104E-01 -0.275577E+00 -0.242839E+00 + Van der Waals : -0.221083E-03 -0.444057E-03 0.274808E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.691134E-04 0.103809E-02 -0.451478E-02 + atom # 112 + Hellmann-Feynman : -0.151168E+00 -0.196722E+00 -0.198421E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200425E-02 0.395313E-03 -0.842553E-02 + Hartree pot. SCF incomplete : 0.212905E-05 0.463928E-05 0.520207E-05 + Pulay + GGA : 0.152682E+00 0.196118E+00 0.204890E+01 + Van der Waals : -0.558472E-03 -0.566745E-04 -0.572556E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.104677E-02 -0.260864E-03 -0.988441E-03 + atom # 113 + Hellmann-Feynman : -0.629735E-05 0.186654E+00 0.187307E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248010E-07 -0.301607E-03 0.538595E-02 + Hartree pot. SCF incomplete : -0.170514E-09 -0.100154E-05 0.219987E-05 + Pulay + GGA : 0.586647E-05 -0.180277E+00 -0.188304E+01 + Van der Waals : 0.387468E-04 -0.450001E-04 0.585986E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.382910E-04 0.603014E-02 0.540161E-01 + atom # 114 + Hellmann-Feynman : 0.251931E-01 0.135398E+00 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435715E-04 -0.755947E-03 -0.197254E-02 + Hartree pot. SCF incomplete : -0.346087E-06 -0.699547E-07 -0.537961E-05 + Pulay + GGA : -0.233783E-01 -0.130186E+00 -0.144360E+02 + Van der Waals : -0.334726E-04 0.902724E-04 0.884802E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.173740E-02 0.454640E-02 0.208790E-01 + atom # 115 + Hellmann-Feynman : 0.530040E-06 0.202699E-01 -0.142289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.897043E-08 -0.142489E-04 -0.705284E-04 + Hartree pot. SCF incomplete : 0.175724E-07 -0.644023E-06 -0.263723E-05 + Pulay + GGA : -0.768838E-06 -0.202846E-01 0.142371E+00 + Van der Waals : 0.670068E-07 -0.509586E-04 0.256544E-03 + ---------------------------------------------------------------- + Total forces( 115) : -0.145248E-06 -0.805912E-04 0.265818E-03 + atom # 116 + Hellmann-Feynman : -0.317710E-04 0.141461E+00 -0.210076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334279E-08 0.988309E-06 -0.153954E-02 + Hartree pot. SCF incomplete : -0.617222E-08 -0.675603E-06 0.103905E-05 + Pulay + GGA : 0.308909E-04 -0.137178E+00 0.178463E+00 + Van der Waals : -0.207181E-06 0.990499E-05 -0.328270E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.109016E-05 0.429294E-02 -0.364343E-01 + atom # 117 + Hellmann-Feynman : 0.499509E-02 0.679467E-01 -0.673390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393039E-06 -0.171618E-05 -0.260412E-04 + Hartree pot. SCF incomplete : -0.277155E-05 -0.597708E-06 0.387065E-05 + Pulay + GGA : -0.620197E-02 -0.664400E-01 0.633700E+00 + Van der Waals : 0.495093E-05 -0.352315E-05 -0.464813E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.120431E-02 0.150085E-02 -0.401766E-01 + atom # 118 + Hellmann-Feynman : -0.108514E-04 0.758908E-01 0.567328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.379083E-08 -0.997895E-05 0.936839E-04 + Hartree pot. SCF incomplete : 0.572441E-08 0.996914E-07 -0.720270E-06 + Pulay + GGA : 0.986442E-05 -0.758109E-01 -0.566355E+00 + Van der Waals : -0.820986E-07 -0.315025E-05 -0.491626E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.106713E-05 0.668901E-04 0.574335E-03 + atom # 119 + Hellmann-Feynman : -0.721616E-05 -0.330859E-02 0.450705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.979055E-08 -0.382303E-05 0.200000E-03 + Hartree pot. SCF incomplete : 0.349338E-07 -0.167632E-05 -0.115690E-06 + Pulay + GGA : 0.702795E-05 0.327579E-02 -0.449976E+00 + Van der Waals : -0.142384E-06 -0.430540E-04 -0.258407E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.305447E-06 -0.813457E-04 0.670789E-03 + atom # 120 + Hellmann-Feynman : 0.507783E-01 0.347009E-01 -0.452975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.418679E-05 -0.369478E-05 -0.120952E-03 + Hartree pot. SCF incomplete : 0.575868E-06 0.108533E-05 -0.224132E-06 + Pulay + GGA : -0.507393E-01 -0.347656E-01 0.453505E+00 + Van der Waals : -0.465018E-04 -0.389386E-04 0.377345E-03 + ---------------------------------------------------------------- + Total forces( 120) : -0.271237E-05 -0.106307E-03 0.786860E-03 + atom # 121 + Hellmann-Feynman : 0.137621E-04 -0.108509E+00 0.703168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.715680E-10 -0.450443E-04 0.316713E-03 + Hartree pot. SCF incomplete : -0.125769E-06 0.363944E-05 0.569603E-05 + Pulay + GGA : -0.104394E-04 0.109876E+00 -0.705333E+00 + Van der Waals : 0.750559E-06 0.155557E-03 0.292692E-03 + ---------------------------------------------------------------- + Total forces( 121) : 0.394744E-05 0.148135E-02 -0.154971E-02 + atom # 122 + Hellmann-Feynman : -0.129565E-04 0.204464E-01 -0.499977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.920180E-08 -0.103376E-04 -0.252244E-03 + Hartree pot. SCF incomplete : 0.176799E-07 0.345659E-06 -0.797829E-06 + Pulay + GGA : 0.126785E-04 -0.199238E-01 0.499801E+00 + Van der Waals : 0.106497E-05 -0.113428E-04 0.248732E-03 + ---------------------------------------------------------------- + Total forces( 122) : 0.795461E-06 0.501268E-03 -0.180250E-03 + atom # 123 + Hellmann-Feynman : 0.103829E+00 0.491202E-01 0.145015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224526E-04 0.657787E-05 -0.135557E-03 + Hartree pot. SCF incomplete : 0.804336E-05 0.292753E-05 0.788528E-05 + Pulay + GGA : -0.103501E+00 -0.481011E-01 -0.145763E+00 + Van der Waals : -0.123091E-03 -0.721203E-04 0.200939E-03 + ---------------------------------------------------------------- + Total forces( 123) : 0.235316E-03 0.956474E-03 -0.674995E-03 + atom # 124 + Hellmann-Feynman : -0.357363E-04 -0.346287E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589441E-06 0.109120E-04 0.667684E-02 + Hartree pot. SCF incomplete : 0.503859E-07 0.101196E-07 -0.341814E-05 + Pulay + GGA : 0.135716E-04 0.344588E-01 0.142138E+02 + Van der Waals : 0.208886E-04 0.271927E-03 -0.883306E-01 + ---------------------------------------------------------------- + Total forces( 124) : -0.181510E-05 0.112981E-03 -0.644407E-03 + atom # 125 + Hellmann-Feynman : 0.209888E-04 -0.103740E+00 0.354763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141278E-06 -0.101781E-03 0.206312E-02 + Hartree pot. SCF incomplete : -0.785020E-07 0.561405E-05 -0.178888E-05 + Pulay + GGA : -0.200776E-04 0.105230E+00 -0.361336E+00 + Van der Waals : -0.843153E-06 0.215306E-03 0.237327E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.151700E-06 0.160937E-02 -0.213917E-02 + atom # 126 + Hellmann-Feynman : -0.266355E-01 -0.918579E-01 -0.211146E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.987545E-03 0.898050E-03 -0.696558E-02 + Hartree pot. SCF incomplete : -0.105324E-04 -0.496187E-05 0.157391E-04 + Pulay + GGA : 0.273714E-01 0.913630E-01 0.217564E+01 + Van der Waals : -0.143535E-03 0.170965E-03 -0.579760E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.405687E-03 0.569149E-03 -0.746552E-03 + atom # 127 + Hellmann-Feynman : 0.215923E-01 0.126414E-01 0.192895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.765971E-05 -0.145475E-04 0.552999E-02 + Hartree pot. SCF incomplete : 0.158315E-06 0.269006E-06 0.270011E-05 + Pulay + GGA : -0.207588E-01 -0.121627E-01 -0.193559E+01 + Van der Waals : 0.191051E-04 -0.334027E-04 0.586433E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.860379E-03 0.431044E-03 0.575353E-01 + atom # 128 + Hellmann-Feynman : 0.181865E-04 0.240336E+00 0.141890E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123860E-07 -0.225066E-03 -0.348579E-02 + Hartree pot. SCF incomplete : -0.300846E-08 0.144809E-05 -0.248151E-05 + Pulay + GGA : -0.182969E-04 -0.232754E+00 -0.142589E+02 + Van der Waals : -0.408430E-04 0.507908E-04 0.884265E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.409689E-04 0.740957E-02 0.150554E-01 + atom # 129 + Hellmann-Feynman : -0.177047E+00 -0.102242E+00 -0.141645E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287297E-04 -0.158007E-04 -0.628363E-04 + Hartree pot. SCF incomplete : 0.218437E-06 -0.829587E-06 -0.114757E-05 + Pulay + GGA : 0.177019E+00 0.102227E+00 0.141884E+00 + Van der Waals : 0.123566E-03 0.735411E-04 0.199288E-03 + ---------------------------------------------------------------- + Total forces( 129) : 0.671406E-04 0.421433E-04 0.374250E-03 + atom # 130 + Hellmann-Feynman : 0.480134E-01 0.532954E-01 -0.158508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410917E-05 0.454455E-05 -0.153468E-02 + Hartree pot. SCF incomplete : -0.452804E-06 -0.471977E-06 0.140414E-05 + Pulay + GGA : -0.457614E-01 -0.520653E-01 0.131636E+00 + Van der Waals : -0.616537E-06 -0.820136E-06 -0.330446E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.224683E-02 0.123332E-02 -0.317089E-01 + atom # 131 + Hellmann-Feynman : 0.129311E-04 -0.356434E-01 -0.728555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914402E-08 0.268363E-05 -0.369716E-04 + Hartree pot. SCF incomplete : 0.112172E-07 0.471912E-06 0.508040E-05 + Pulay + GGA : -0.119719E-04 0.359215E-01 0.690814E+00 + Van der Waals : -0.102581E-06 -0.107855E-05 -0.448595E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.858670E-06 0.280177E-03 -0.382222E-01 + atom # 132 + Hellmann-Feynman : -0.780658E-01 -0.450020E-01 0.517521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120535E-04 -0.675903E-05 0.108978E-03 + Hartree pot. SCF incomplete : 0.191657E-05 0.308058E-06 0.148061E-05 + Pulay + GGA : 0.779721E-01 0.449641E-01 -0.516957E+00 + Van der Waals : 0.731850E-04 0.382555E-04 -0.366850E-03 + ---------------------------------------------------------------- + Total forces( 132) : -0.305976E-04 -0.612909E-05 0.307549E-03 + atom # 133 + Hellmann-Feynman : 0.707440E-02 0.362476E-02 0.459979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361237E-05 0.545803E-05 0.204664E-03 + Hartree pot. SCF incomplete : -0.110872E-04 0.166932E-06 0.954869E-06 + Pulay + GGA : -0.705895E-02 -0.369376E-02 -0.459282E+00 + Van der Waals : -0.254484E-04 -0.330636E-04 -0.237650E-03 + ---------------------------------------------------------------- + Total forces( 133) : -0.174775E-04 -0.964389E-04 0.664474E-03 + atom # 134 + Hellmann-Feynman : 0.533746E-05 -0.120986E+00 -0.432941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.367618E-09 0.536689E-05 -0.113810E-03 + Hartree pot. SCF incomplete : -0.499658E-07 0.870847E-06 0.249774E-05 + Pulay + GGA : -0.642280E-05 0.120810E+00 0.433317E+00 + Van der Waals : 0.558765E-06 0.125404E-03 0.362833E-03 + ---------------------------------------------------------------- + Total forces( 134) : -0.576910E-06 -0.441310E-04 0.627258E-03 + atom # 135 + Hellmann-Feynman : -0.167713E-01 -0.969125E-02 0.659757E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185142E-04 -0.940279E-05 0.319198E-03 + Hartree pot. SCF incomplete : 0.109378E-04 0.530098E-05 -0.530640E-05 + Pulay + GGA : 0.169222E-01 0.978704E-02 -0.661686E+00 + Van der Waals : -0.169459E-04 -0.989080E-05 0.237594E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.126327E-03 0.817961E-04 -0.137696E-02 + atom # 136 + Hellmann-Feynman : -0.748782E-01 0.595929E-01 -0.535298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801936E-06 0.121855E-04 -0.265600E-03 + Hartree pot. SCF incomplete : 0.139892E-05 0.676992E-07 -0.284933E-05 + Pulay + GGA : 0.745220E-01 -0.592360E-01 0.535360E+00 + Van der Waals : 0.776489E-04 -0.984833E-04 0.256806E-03 + ---------------------------------------------------------------- + Total forces( 136) : -0.276330E-03 0.270677E-03 0.502699E-04 + atom # 137 + Hellmann-Feynman : 0.246608E-04 -0.176774E+00 0.182031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646678E-08 -0.216406E-04 -0.153750E-03 + Hartree pot. SCF incomplete : 0.217014E-07 -0.347101E-06 0.186903E-05 + Pulay + GGA : -0.249888E-04 0.177201E+00 -0.183018E+00 + Van der Waals : -0.558466E-06 0.126753E-03 -0.538471E-04 + ---------------------------------------------------------------- + Total forces( 137) : -0.858286E-06 0.531296E-03 -0.119314E-02 + atom # 138 + Hellmann-Feynman : -0.973348E-02 -0.579062E-02 -0.143407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113041E-03 0.106059E-03 0.551205E-02 + Hartree pot. SCF incomplete : -0.538291E-05 -0.209039E-05 -0.864283E-05 + Pulay + GGA : 0.947752E-02 0.564715E-02 0.144237E+02 + Van der Waals : 0.648666E-04 0.148607E-04 -0.886328E-01 + ---------------------------------------------------------------- + Total forces( 138) : -0.834273E-04 -0.246313E-04 -0.197481E-03 + atom # 139 + Hellmann-Feynman : 0.392947E-01 -0.911098E-01 0.243400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.484908E-04 -0.720806E-04 0.206425E-02 + Hartree pot. SCF incomplete : 0.985611E-05 0.108638E-06 -0.247754E-05 + Pulay + GGA : -0.395933E-01 0.917563E-01 -0.248908E+00 + Van der Waals : -0.131489E-04 0.949931E-04 0.282898E-02 + ---------------------------------------------------------------- + Total forces( 139) : -0.253337E-03 0.669499E-03 -0.617309E-03 + atom # 140 + Hellmann-Feynman : 0.622704E-04 -0.549389E-01 -0.186306E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.680617E-06 0.229695E-04 -0.646130E-02 + Hartree pot. SCF incomplete : 0.964345E-07 -0.280426E-05 0.444843E-05 + Pulay + GGA : -0.203572E-04 0.551575E-01 0.192690E+01 + Van der Waals : -0.423529E-04 0.217376E-03 -0.579968E-01 + ---------------------------------------------------------------- + Total forces( 140) : 0.337361E-06 0.456149E-03 -0.606225E-03 + atom # 141 + Hellmann-Feynman : 0.161504E+00 -0.930588E-01 0.187314E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245195E-03 0.122527E-03 0.538589E-02 + Hartree pot. SCF incomplete : -0.115004E-05 0.280498E-06 0.242144E-05 + Pulay + GGA : -0.155977E+00 0.898689E-01 -0.188311E+01 + Van der Waals : 0.193624E-04 -0.117757E-04 0.585985E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.529990E-02 -0.307888E-02 0.540203E-01 + atom # 142 + Hellmann-Feynman : 0.207784E+00 -0.119860E+00 0.141887E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159669E-03 0.508826E-04 -0.348658E-02 + Hartree pot. SCF incomplete : 0.113904E-05 -0.576513E-06 -0.232128E-05 + Pulay + GGA : -0.201227E+00 0.116065E+00 -0.142586E+02 + Van der Waals : -0.155188E-04 0.878825E-05 0.884272E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.638300E-02 -0.373605E-02 0.150412E-01 + atom # 143 + Hellmann-Feynman : 0.176568E-01 -0.102183E-01 -0.142324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130635E-04 0.855508E-05 -0.705088E-04 + Hartree pot. SCF incomplete : -0.211767E-06 0.154822E-06 -0.582665E-06 + Pulay + GGA : -0.176716E-01 0.102269E-01 0.142404E+00 + Van der Waals : -0.442661E-04 0.250699E-04 0.256759E-03 + ---------------------------------------------------------------- + Total forces( 143) : -0.722901E-04 0.423266E-04 0.266590E-03 + atom # 144 + Hellmann-Feynman : 0.701968E-01 0.150153E-01 -0.158529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177085E-05 -0.554794E-05 -0.153459E-02 + Hartree pot. SCF incomplete : -0.710226E-06 -0.265134E-06 0.651623E-06 + Pulay + GGA : -0.679638E-01 -0.137383E-01 0.131658E+00 + Van der Waals : -0.161196E-05 0.181060E-06 -0.330566E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.223242E-02 0.127141E-02 -0.317108E-01 + atom # 145 + Hellmann-Feynman : -0.309973E-01 0.178985E-01 -0.728596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137192E-05 0.407108E-06 -0.368602E-04 + Hartree pot. SCF incomplete : 0.224305E-05 0.522470E-06 0.420888E-05 + Pulay + GGA : 0.312525E-01 -0.180682E-01 0.690855E+00 + Van der Waals : -0.194104E-05 0.722914E-06 -0.448354E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.256892E-03 -0.168027E-03 -0.382220E-01 + atom # 146 + Hellmann-Feynman : 0.658122E-01 -0.379168E-01 0.567367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.823230E-05 0.472594E-05 0.941207E-04 + Hartree pot. SCF incomplete : 0.163349E-05 0.143296E-05 0.744582E-06 + Pulay + GGA : -0.657631E-01 0.378924E-01 -0.566391E+00 + Van der Waals : 0.434427E-05 -0.150349E-05 -0.494778E-03 + ---------------------------------------------------------------- + Total forces( 146) : 0.468077E-04 -0.197833E-04 0.575635E-03 + atom # 147 + Hellmann-Feynman : 0.667094E-02 0.446799E-02 0.460027E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.633525E-05 0.917230E-06 0.204584E-03 + Hartree pot. SCF incomplete : -0.268241E-05 -0.248551E-05 0.547630E-06 + Pulay + GGA : -0.673429E-02 -0.441699E-02 -0.459327E+00 + Van der Waals : -0.395249E-04 -0.539031E-05 -0.239382E-03 + ---------------------------------------------------------------- + Total forces( 147) : -0.992189E-04 0.440462E-04 0.666129E-03 + atom # 148 + Hellmann-Feynman : -0.104886E+00 0.606129E-01 -0.432983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488485E-05 -0.300787E-05 -0.113436E-03 + Hartree pot. SCF incomplete : 0.203137E-05 0.126709E-05 0.191854E-05 + Pulay + GGA : 0.104723E+00 -0.605126E-01 0.433361E+00 + Van der Waals : 0.109929E-03 -0.644589E-04 0.360143E-03 + ---------------------------------------------------------------- + Total forces( 148) : -0.466820E-04 0.340511E-04 0.626895E-03 + atom # 149 + Hellmann-Feynman : -0.939344E-01 0.542759E-01 0.703292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.408349E-04 0.232033E-04 0.314990E-03 + Hartree pot. SCF incomplete : -0.808858E-06 -0.383569E-05 0.303113E-05 + Pulay + GGA : 0.951192E-01 -0.549249E-01 -0.705451E+00 + Van der Waals : 0.139457E-03 -0.775633E-04 0.297310E-03 + ---------------------------------------------------------------- + Total forces( 149) : 0.128256E-02 -0.707109E-03 -0.154381E-02 + atom # 150 + Hellmann-Feynman : 0.141227E-01 -0.944524E-01 -0.535342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113652E-04 -0.604998E-05 -0.266429E-03 + Hartree pot. SCF incomplete : 0.702722E-06 0.162412E-05 -0.238966E-05 + Pulay + GGA : -0.140146E-01 0.939886E-01 0.535407E+00 + Van der Waals : -0.364842E-04 0.108853E-03 0.254844E-03 + ---------------------------------------------------------------- + Total forces( 150) : 0.836948E-04 -0.359377E-03 0.505342E-04 + atom # 151 + Hellmann-Feynman : -0.153126E+00 0.886318E-01 0.182047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181938E-04 0.992059E-05 -0.153857E-03 + Hartree pot. SCF incomplete : -0.221295E-05 0.633690E-06 -0.247098E-07 + Pulay + GGA : 0.153483E+00 -0.888220E-01 -0.183026E+00 + Van der Waals : 0.114462E-03 -0.665458E-04 -0.516353E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.450766E-03 -0.246130E-03 -0.118545E-02 + atom # 152 + Hellmann-Feynman : -0.297151E-01 0.170524E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261586E-04 0.533012E-04 0.667354E-02 + Hartree pot. SCF incomplete : -0.503337E-06 -0.667312E-06 -0.234231E-05 + Pulay + GGA : 0.295290E-01 -0.169724E-01 0.142138E+02 + Van der Waals : 0.286351E-03 -0.164337E-03 -0.883672E-01 + ---------------------------------------------------------------- + Total forces( 152) : 0.735500E-04 -0.317229E-04 -0.636524E-03 + atom # 153 + Hellmann-Feynman : -0.592165E-01 0.795433E-01 0.243487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397722E-04 0.797288E-04 0.206430E-02 + Hartree pot. SCF incomplete : -0.363064E-05 -0.947411E-06 -0.180141E-05 + Pulay + GGA : 0.596292E-01 -0.800940E-01 -0.249001E+00 + Van der Waals : 0.735993E-04 -0.562088E-04 0.283989E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.442976E-03 -0.528135E-03 -0.611566E-03 + atom # 154 + Hellmann-Feynman : -0.474263E-01 0.272479E-01 -0.186312E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.846122E-05 0.116270E-04 -0.645984E-02 + Hartree pot. SCF incomplete : -0.497739E-05 -0.218173E-05 0.650169E-05 + Pulay + GGA : 0.477005E-01 -0.273967E-01 0.192695E+01 + Van der Waals : 0.108786E-03 -0.627927E-04 -0.579848E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.386382E-03 -0.202081E-03 -0.599594E-03 + atom # 155 + Hellmann-Feynman : 0.147611E+00 0.329378E-01 0.197832E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280283E-03 -0.761676E-04 0.488739E-02 + Hartree pot. SCF incomplete : -0.391745E-06 -0.472722E-06 0.513350E-06 + Pulay + GGA : -0.141211E+00 -0.318207E-01 -0.198754E+01 + Van der Waals : 0.290381E-04 -0.159918E-04 0.585328E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.614801E-02 0.102452E-02 0.542010E-01 + atom # 156 + Hellmann-Feynman : 0.129794E+00 -0.459311E-01 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641064E-03 0.278735E-03 -0.197342E-02 + Hartree pot. SCF incomplete : 0.245027E-07 0.218601E-07 -0.609293E-05 + Pulay + GGA : -0.124376E+00 0.448873E-01 -0.144359E+02 + Van der Waals : 0.243377E-04 -0.685141E-05 0.884820E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.480130E-02 -0.771919E-03 0.208793E-01 + atom # 157 + Hellmann-Feynman : 0.159573E-01 0.746592E-01 -0.938917E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110157E-04 -0.203759E-04 -0.825365E-04 + Hartree pot. SCF incomplete : 0.852631E-06 0.297870E-05 -0.137619E-05 + Pulay + GGA : -0.160114E-01 -0.746367E-01 0.939956E-01 + Van der Waals : -0.169399E-04 -0.316805E-04 0.194007E-03 + ---------------------------------------------------------------- + Total forces( 157) : -0.591817E-04 -0.266349E-04 0.214032E-03 + atom # 158 + Hellmann-Feynman : 0.122408E+00 -0.707862E-01 -0.210117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753468E-06 -0.241169E-06 -0.153940E-02 + Hartree pot. SCF incomplete : -0.139521E-05 0.291977E-07 0.824570E-06 + Pulay + GGA : -0.118662E+00 0.685810E-01 0.178506E+00 + Van der Waals : 0.763061E-05 -0.503148E-05 -0.328389E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.375276E-02 -0.221037E-02 -0.364335E-01 + atom # 159 + Hellmann-Feynman : 0.614027E-01 -0.296758E-01 -0.673413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218594E-05 0.293718E-05 -0.258003E-04 + Hartree pot. SCF incomplete : 0.140992E-07 0.594995E-06 0.570644E-05 + Pulay + GGA : -0.606835E-01 0.278466E-01 0.633721E+00 + Van der Waals : -0.184441E-05 0.661632E-05 -0.464227E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.715142E-03 -0.181902E-02 -0.401762E-01 + atom # 160 + Hellmann-Feynman : -0.274210E-01 0.864287E-01 0.497348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209102E-06 -0.533868E-05 0.108951E-03 + Hartree pot. SCF incomplete : 0.361542E-06 0.520982E-06 -0.770456E-06 + Pulay + GGA : 0.274865E-01 -0.863049E-01 -0.496490E+00 + Van der Waals : 0.129948E-04 -0.548156E-04 -0.421206E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.786306E-04 0.642134E-04 0.545437E-03 + atom # 161 + Hellmann-Feynman : -0.287930E-02 0.165807E-02 0.450721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.320154E-05 0.223259E-05 0.199800E-03 + Hartree pot. SCF incomplete : -0.410404E-05 -0.756003E-05 0.104976E-05 + Pulay + GGA : 0.283957E-02 -0.161926E-02 -0.449988E+00 + Van der Waals : -0.335034E-04 0.201284E-04 -0.261415E-03 + ---------------------------------------------------------------- + Total forces( 161) : -0.805384E-04 0.536096E-04 0.672249E-03 + atom # 162 + Hellmann-Feynman : 0.555759E-01 0.266747E-01 -0.453043E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.721218E-06 0.534333E-05 -0.120646E-03 + Hartree pot. SCF incomplete : 0.229320E-05 0.281548E-05 0.697610E-06 + Pulay + GGA : -0.556286E-01 -0.266010E-01 0.453574E+00 + Van der Waals : -0.544974E-04 -0.200680E-04 0.374764E-03 + ---------------------------------------------------------------- + Total forces( 162) : -0.105542E-03 0.617920E-04 0.786234E-03 + atom # 163 + Hellmann-Feynman : -0.217072E-01 -0.953586E-01 0.789594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185694E-04 0.141155E-05 0.342864E-03 + Hartree pot. SCF incomplete : 0.138680E-06 0.977558E-06 0.823004E-07 + Pulay + GGA : 0.233647E-01 0.946347E-01 -0.792631E+00 + Van der Waals : -0.124257E-03 0.583944E-04 0.467275E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.151475E-02 -0.663137E-03 -0.222702E-02 + atom # 164 + Hellmann-Feynman : 0.177930E-01 -0.102781E-01 -0.499960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843697E-05 0.445260E-05 -0.252414E-03 + Hartree pot. SCF incomplete : 0.433743E-06 -0.186875E-06 0.268894E-06 + Pulay + GGA : -0.173572E-01 0.100341E-01 0.499788E+00 + Van der Waals : -0.903540E-05 0.112326E-04 0.251759E-03 + ---------------------------------------------------------------- + Total forces( 164) : 0.418730E-03 -0.228534E-03 -0.173010E-03 + atom # 165 + Hellmann-Feynman : 0.947266E-01 0.653800E-01 0.145012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162494E-04 0.155218E-04 -0.137028E-03 + Hartree pot. SCF incomplete : 0.111397E-05 0.214987E-05 -0.962171E-06 + Pulay + GGA : -0.936847E-01 -0.655834E-01 -0.145745E+00 + Van der Waals : -0.124544E-03 -0.684398E-04 0.209245E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.934720E-03 -0.254071E-03 -0.661280E-03 + atom # 166 + Hellmann-Feynman : -0.426649E+00 0.194361E-01 -0.145751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160129E-02 -0.130265E-02 0.451684E-02 + Hartree pot. SCF incomplete : -0.120416E-05 0.957354E-06 0.130586E-05 + Pulay + GGA : 0.434397E+00 -0.199016E-01 0.146512E+02 + Van der Waals : -0.719974E-02 0.108476E-02 -0.830234E-01 + ---------------------------------------------------------------- + Total forces( 166) : -0.105396E-02 -0.682397E-03 -0.236470E-02 + atom # 167 + Hellmann-Feynman : -0.898049E-01 0.518032E-01 0.354933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.872154E-04 0.502857E-04 0.205966E-02 + Hartree pot. SCF incomplete : 0.350939E-06 -0.541024E-05 -0.239864E-05 + Pulay + GGA : 0.910772E-01 -0.525226E-01 -0.361534E+00 + Van der Waals : 0.206855E-03 -0.112072E-03 0.239248E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.139220E-02 -0.786631E-03 -0.215128E-02 + atom # 168 + Hellmann-Feynman : -0.927189E-01 0.226382E-01 -0.211132E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272183E-03 -0.127504E-02 -0.696122E-02 + Hartree pot. SCF incomplete : -0.476462E-07 -0.637714E-06 0.681115E-05 + Pulay + GGA : 0.927095E-01 -0.218115E-01 0.217549E+01 + Van der Waals : 0.314892E-04 -0.156890E-03 -0.579617E-01 + ---------------------------------------------------------------- + Total forces( 168) : 0.294225E-03 -0.605915E-03 -0.748284E-03 + atom # 169 + Hellmann-Feynman : 0.816406E-01 -0.207820E-01 0.190771E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287822E-03 -0.259487E-03 0.523152E-02 + Hartree pot. SCF incomplete : -0.309858E-06 0.273074E-06 0.145428E-05 + Pulay + GGA : -0.778403E-01 0.209098E-01 -0.191790E+01 + Van der Waals : 0.313574E-04 -0.115179E-04 0.585799E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.354346E-02 -0.142923E-03 0.536239E-01 + atom # 170 + Hellmann-Feynman : 0.161703E+00 0.347768E-02 0.142161E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351606E-03 -0.739545E-04 -0.271708E-02 + Hartree pot. SCF incomplete : 0.100662E-05 -0.378986E-06 -0.375849E-05 + Pulay + GGA : -0.156292E+00 -0.275167E-02 -0.142874E+02 + Van der Waals : -0.571959E-05 0.159084E-04 0.884612E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.505412E-02 0.667588E-03 0.144884E-01 + atom # 171 + Hellmann-Feynman : 0.230154E-02 -0.644385E-01 -0.188508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128890E-05 0.136203E-04 -0.831384E-04 + Hartree pot. SCF incomplete : -0.189638E-05 -0.172485E-05 -0.787013E-06 + Pulay + GGA : -0.237526E-02 0.644057E-01 0.188469E+00 + Van der Waals : -0.221007E-04 -0.805245E-05 0.281340E-03 + ---------------------------------------------------------------- + Total forces( 171) : -0.990026E-04 -0.289302E-04 0.158046E-03 + atom # 172 + Hellmann-Feynman : 0.561307E-01 -0.189594E-02 -0.209091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251579E-04 0.169135E-04 -0.152213E-02 + Hartree pot. SCF incomplete : -0.449327E-06 0.755795E-06 0.107949E-05 + Pulay + GGA : -0.543970E-01 0.243414E-02 0.178781E+00 + Van der Waals : 0.674220E-05 -0.392971E-05 -0.329146E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.176521E-02 0.551947E-03 -0.351216E-01 + atom # 173 + Hellmann-Feynman : 0.144480E-03 -0.319571E-01 -0.640952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207221E-05 0.887185E-06 -0.355320E-04 + Hartree pot. SCF incomplete : -0.947527E-07 -0.265506E-05 0.352257E-05 + Pulay + GGA : -0.201672E-03 0.307054E-01 0.604957E+00 + Van der Waals : -0.253285E-05 -0.235340E-04 -0.478878E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.577474E-04 -0.127695E-02 -0.365058E-01 + atom # 174 + Hellmann-Feynman : 0.540100E-02 -0.508642E-01 0.433875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.576957E-05 0.578274E-05 0.116685E-03 + Hartree pot. SCF incomplete : -0.573062E-06 -0.279162E-05 0.160007E-05 + Pulay + GGA : -0.519016E-02 0.509928E-01 -0.433059E+00 + Van der Waals : -0.396071E-04 0.145022E-04 -0.376169E-03 + ---------------------------------------------------------------- + Total forces( 174) : 0.164891E-03 0.146103E-03 0.558701E-03 + atom # 175 + Hellmann-Feynman : -0.125542E-01 -0.854246E-02 0.448707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115874E-04 0.119595E-04 0.171368E-03 + Hartree pot. SCF incomplete : -0.165208E-05 -0.318102E-05 0.140213E-05 + Pulay + GGA : 0.124359E-01 0.850219E-02 -0.448248E+00 + Van der Waals : -0.150707E-04 -0.539140E-04 -0.151306E-03 + ---------------------------------------------------------------- + Total forces( 175) : -0.146581E-03 -0.854105E-04 0.481336E-03 + atom # 176 + Hellmann-Feynman : -0.585055E-01 -0.312856E-01 -0.414999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171102E-05 -0.209209E-05 -0.120114E-03 + Hartree pot. SCF incomplete : -0.131984E-05 -0.552212E-05 0.161878E-05 + Pulay + GGA : 0.585136E-01 0.313423E-01 0.415046E+00 + Van der Waals : 0.223717E-04 0.173204E-04 0.363266E-03 + ---------------------------------------------------------------- + Total forces( 176) : 0.274088E-04 0.664417E-04 0.291993E-03 + atom # 177 + Hellmann-Feynman : -0.739889E-01 -0.114199E-01 0.765658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180120E-04 -0.157664E-04 0.247989E-03 + Hartree pot. SCF incomplete : 0.513719E-06 0.896341E-06 0.203116E-05 + Pulay + GGA : 0.738484E-01 0.114834E-01 -0.765335E+00 + Van der Waals : -0.290580E-04 -0.181255E-04 0.327356E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.150979E-03 0.304637E-04 0.900911E-03 + atom # 178 + Hellmann-Feynman : 0.542286E-01 -0.209580E-01 -0.487763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.758101E-05 0.651437E-06 -0.228937E-03 + Hartree pot. SCF incomplete : 0.118174E-06 0.111802E-06 0.573655E-06 + Pulay + GGA : -0.538425E-01 0.210920E-01 0.488040E+00 + Van der Waals : -0.983898E-04 -0.557139E-04 0.240287E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.280199E-03 0.790482E-04 0.289278E-03 + atom # 179 + Hellmann-Feynman : -0.273130E-01 -0.163954E-01 0.215813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426292E-05 -0.207666E-04 -0.156550E-03 + Hartree pot. SCF incomplete : 0.930541E-07 -0.724002E-06 -0.122896E-06 + Pulay + GGA : 0.273515E-01 0.167044E-01 -0.214736E+00 + Van der Waals : 0.322331E-04 0.155932E-04 -0.956478E-05 + ---------------------------------------------------------------- + Total forces( 179) : 0.750940E-04 0.303071E-03 0.910974E-03 + atom # 180 + Hellmann-Feynman : -0.122768E+00 -0.626644E-01 -0.142055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117048E-03 -0.158787E-02 0.912832E-02 + Hartree pot. SCF incomplete : -0.423075E-06 -0.142338E-05 0.109810E-05 + Pulay + GGA : 0.122172E+00 0.637554E-01 0.142842E+02 + Van der Waals : -0.592655E-03 -0.158941E-03 -0.878091E-01 + ---------------------------------------------------------------- + Total forces( 180) : -0.130548E-02 -0.657317E-03 0.355753E-04 + atom # 181 + Hellmann-Feynman : -0.203191E+00 0.556939E-02 0.271156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178479E-04 0.156386E-04 0.185315E-02 + Hartree pot. SCF incomplete : 0.340247E-05 0.140373E-06 -0.259334E-05 + Pulay + GGA : 0.203196E+00 -0.565081E-02 -0.275196E+00 + Van der Waals : 0.252152E-03 -0.794832E-04 0.251491E-02 + ---------------------------------------------------------------- + Total forces( 181) : 0.278777E-03 -0.145124E-03 0.325693E-03 + atom # 182 + Hellmann-Feynman : 0.213529E-01 -0.118374E-01 -0.189623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118353E-03 -0.892129E-03 -0.661729E-02 + Hartree pot. SCF incomplete : 0.178629E-05 -0.253182E-05 0.800978E-05 + Pulay + GGA : -0.217842E-01 0.132159E-01 0.196233E+01 + Van der Waals : 0.893967E-04 -0.406627E-04 -0.581337E-01 + ---------------------------------------------------------------- + Total forces( 182) : -0.458378E-03 0.443083E-03 0.135037E-02 + atom # 183 + Hellmann-Feynman : 0.227110E-01 0.812955E-01 0.190773E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352547E-03 -0.147777E-03 0.523114E-02 + Hartree pot. SCF incomplete : -0.341009E-06 -0.541822E-06 0.162837E-05 + Pulay + GGA : -0.206996E-01 -0.780684E-01 -0.191792E+01 + Van der Waals : 0.458790E-04 -0.366237E-04 0.585812E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.170437E-02 0.304223E-02 0.536244E-01 + atom # 184 + Hellmann-Feynman : 0.804258E-01 0.465067E-01 0.144443E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.427209E-03 -0.287069E-03 -0.226916E-02 + Hartree pot. SCF incomplete : 0.330757E-06 -0.236746E-06 -0.483036E-05 + Pulay + GGA : -0.764571E-01 -0.442133E-01 -0.145056E+02 + Van der Waals : 0.349419E-05 0.436834E-04 0.884685E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.354530E-02 0.204978E-02 0.249451E-01 + atom # 185 + Hellmann-Feynman : -0.546996E-01 0.341976E-01 -0.188622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104901E-04 -0.685107E-05 -0.831424E-04 + Hartree pot. SCF incomplete : 0.948121E-06 0.216698E-05 0.112542E-05 + Pulay + GGA : 0.546290E-01 -0.342464E-01 0.188578E+00 + Van der Waals : -0.186701E-04 -0.145631E-04 0.282689E-03 + ---------------------------------------------------------------- + Total forces( 185) : -0.778765E-04 -0.680278E-04 0.156779E-03 + atom # 186 + Hellmann-Feynman : 0.121795E-01 0.693983E-02 -0.160202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270507E-04 0.157323E-04 -0.152646E-02 + Hartree pot. SCF incomplete : -0.330893E-07 0.314237E-06 -0.110242E-07 + Pulay + GGA : -0.116646E-01 -0.668788E-02 0.132857E+00 + Van der Waals : 0.531536E-05 0.278849E-05 -0.328526E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.547160E-03 0.270787E-03 -0.321573E-01 + atom # 187 + Hellmann-Feynman : -0.310440E-01 -0.179835E-01 -0.649121E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.931478E-05 -0.428086E-05 -0.369596E-04 + Hartree pot. SCF incomplete : -0.142916E-05 -0.733279E-06 0.381605E-05 + Pulay + GGA : 0.304024E-01 0.175897E-01 0.609428E+00 + Van der Waals : 0.114736E-04 0.654623E-05 -0.484300E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.640799E-03 -0.392288E-03 -0.402099E-01 + atom # 188 + Hellmann-Feynman : -0.413310E-01 0.301810E-01 0.433866E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217378E-05 -0.826611E-05 0.117077E-03 + Hartree pot. SCF incomplete : -0.721156E-06 0.168340E-06 0.299491E-06 + Pulay + GGA : 0.415405E-01 -0.300493E-01 -0.433057E+00 + Van der Waals : -0.137192E-04 -0.358695E-04 -0.372490E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.197162E-03 0.877526E-04 0.553922E-03 + atom # 189 + Hellmann-Feynman : -0.315187E-01 -0.182654E-01 0.510347E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116185E-04 -0.674385E-05 0.193438E-03 + Hartree pot. SCF incomplete : 0.364170E-05 0.756396E-05 0.270864E-06 + Pulay + GGA : 0.314646E-01 0.182342E-01 -0.509819E+00 + Van der Waals : -0.500558E-04 -0.263277E-04 -0.248276E-03 + ---------------------------------------------------------------- + Total forces( 189) : -0.112120E-03 -0.566855E-04 0.473396E-03 + atom # 190 + Hellmann-Feynman : 0.871476E-02 0.489260E-02 -0.391122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159126E-04 -0.959906E-05 -0.109953E-03 + Hartree pot. SCF incomplete : 0.103875E-05 0.393291E-05 -0.201933E-05 + Pulay + GGA : -0.859439E-02 -0.481756E-02 0.391196E+00 + Van der Waals : -0.418500E-04 -0.226813E-04 0.338013E-03 + ---------------------------------------------------------------- + Total forces( 190) : 0.636509E-04 0.466993E-04 0.300178E-03 + atom # 191 + Hellmann-Feynman : -0.468622E-01 -0.583820E-01 0.765669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.582575E-05 0.248703E-04 0.248573E-03 + Hartree pot. SCF incomplete : 0.141155E-06 -0.106915E-04 -0.638052E-05 + Pulay + GGA : 0.468382E-01 0.582425E-01 -0.765348E+00 + Van der Waals : -0.262859E-04 -0.185087E-05 0.327242E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.559887E-04 -0.127210E-03 0.890314E-03 + atom # 192 + Hellmann-Feynman : 0.100243E-01 0.571210E-02 -0.505287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114128E-04 0.595468E-05 -0.226142E-03 + Hartree pot. SCF incomplete : 0.437312E-06 -0.680282E-07 0.969414E-07 + Pulay + GGA : -0.963103E-02 -0.548295E-02 0.505664E+00 + Van der Waals : -0.852770E-04 -0.425629E-04 0.292022E-03 + ---------------------------------------------------------------- + Total forces( 192) : 0.319814E-03 0.192466E-03 0.443232E-03 + atom # 193 + Hellmann-Feynman : -0.369459E-01 -0.213794E-01 0.132234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107894E-04 -0.664344E-05 -0.193994E-03 + Hartree pot. SCF incomplete : 0.317318E-06 0.151826E-05 0.781853E-06 + Pulay + GGA : 0.369761E-01 0.214054E-01 -0.131250E+00 + Van der Waals : 0.688895E-04 0.472127E-04 0.108736E-03 + ---------------------------------------------------------------- + Total forces( 193) : 0.886915E-04 0.681020E-04 0.899225E-03 + atom # 194 + Hellmann-Feynman : -0.115774E+00 -0.752310E-01 -0.142052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146940E-02 0.753200E-03 0.912639E-02 + Hartree pot. SCF incomplete : -0.457787E-06 0.458278E-05 -0.993861E-05 + Pulay + GGA : 0.116424E+00 0.742369E-01 0.142839E+02 + Van der Waals : -0.414328E-03 -0.542539E-03 -0.877700E-01 + ---------------------------------------------------------------- + Total forces( 194) : -0.123395E-02 -0.778869E-03 0.379817E-04 + atom # 195 + Hellmann-Feynman : -0.158571E+00 -0.917294E-01 0.216797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248237E-03 0.143777E-03 0.175104E-02 + Hartree pot. SCF incomplete : 0.815416E-06 0.543322E-05 -0.248409E-05 + Pulay + GGA : 0.157643E+00 0.912018E-01 -0.220584E+00 + Van der Waals : 0.647622E-04 0.417262E-04 0.261701E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.614174E-03 -0.336742E-03 0.579034E-03 + atom # 196 + Hellmann-Feynman : -0.397390E-01 -0.233885E-01 -0.184073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117115E-02 -0.653518E-03 -0.746764E-02 + Hartree pot. SCF incomplete : -0.133993E-05 0.371222E-05 0.648271E-05 + Pulay + GGA : 0.401394E-01 0.235606E-01 0.190762E+01 + Van der Waals : 0.186266E-03 0.152039E-03 -0.582539E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.585915E-03 -0.325699E-03 0.117114E-02 + atom # 197 + Hellmann-Feynman : -0.150303E-02 0.183779E-01 0.191810E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.220237E-03 -0.454658E-04 0.532523E-02 + Hartree pot. SCF incomplete : 0.448709E-06 -0.362853E-06 0.240197E-05 + Pulay + GGA : 0.188884E-02 -0.182688E-01 -0.192668E+01 + Van der Waals : 0.436050E-04 -0.354394E-04 0.586118E-01 + ---------------------------------------------------------------- + Total forces( 197) : 0.209622E-03 0.277689E-04 0.553552E-01 + atom # 198 + Hellmann-Feynman : 0.837907E-01 0.138443E+00 0.142157E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204322E-03 -0.329229E-03 -0.271702E-02 + Hartree pot. SCF incomplete : 0.752821E-06 0.956096E-06 -0.332884E-05 + Pulay + GGA : -0.804584E-01 -0.134118E+00 -0.142870E+02 + Van der Waals : -0.267428E-04 0.509064E-04 0.884591E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.310199E-02 0.404696E-02 0.144720E-01 + atom # 199 + Hellmann-Feynman : -0.602295E-01 -0.219167E-01 -0.135019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.874531E-05 0.579798E-05 -0.631420E-04 + Hartree pot. SCF incomplete : 0.174355E-05 0.141924E-05 0.125974E-05 + Pulay + GGA : 0.601427E-01 0.218953E-01 0.135070E+00 + Van der Waals : 0.476792E-04 0.102841E-04 0.172192E-03 + ---------------------------------------------------------------- + Total forces( 199) : -0.461679E-04 -0.391649E-05 0.160939E-03 + atom # 200 + Hellmann-Feynman : 0.263951E-01 0.496483E-01 -0.208938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270375E-04 0.134652E-04 -0.152222E-02 + Hartree pot. SCF incomplete : 0.384306E-06 -0.265644E-06 0.640783E-06 + Pulay + GGA : -0.250278E-01 -0.484777E-01 0.178631E+00 + Van der Waals : 0.204747E-06 0.772204E-05 -0.329113E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.139486E-02 0.119157E-02 -0.351192E-01 + atom # 201 + Hellmann-Feynman : -0.275895E-01 0.160897E-01 -0.640915E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985538E-06 0.289230E-05 -0.355112E-04 + Hartree pot. SCF incomplete : 0.365542E-05 0.305339E-05 0.124099E-04 + Pulay + GGA : 0.264880E-01 -0.155477E-01 0.604909E+00 + Van der Waals : -0.224121E-04 0.106113E-04 -0.479234E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.111932E-02 0.558518E-03 -0.365082E-01 + atom # 202 + Hellmann-Feynman : -0.312880E-01 0.181560E-01 0.536783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.421404E-05 0.185212E-04 0.867377E-04 + Hartree pot. SCF incomplete : 0.174612E-07 0.287600E-06 -0.728259E-06 + Pulay + GGA : 0.315455E-01 -0.180992E-01 -0.535860E+00 + Van der Waals : -0.348542E-04 -0.364972E-04 -0.440876E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.226925E-03 0.391259E-04 0.567853E-03 + atom # 203 + Hellmann-Feynman : -0.137170E-01 -0.655753E-02 0.448650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.405073E-05 -0.157446E-04 0.170906E-03 + Hartree pot. SCF incomplete : 0.326154E-05 0.229745E-05 0.124286E-05 + Pulay + GGA : 0.136146E-01 0.648351E-02 -0.448189E+00 + Van der Waals : -0.558478E-04 0.152532E-04 -0.149995E-03 + ---------------------------------------------------------------- + Total forces( 203) : -0.150953E-03 -0.722121E-04 0.483176E-03 + atom # 204 + Hellmann-Feynman : -0.562772E-01 -0.348960E-01 -0.414895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258810E-05 -0.941707E-06 -0.120157E-03 + Hartree pot. SCF incomplete : -0.117593E-04 -0.598059E-05 0.881779E-05 + Pulay + GGA : 0.563310E-01 0.348953E-01 0.414933E+00 + Van der Waals : 0.233661E-04 0.108189E-04 0.364410E-03 + ---------------------------------------------------------------- + Total forces( 204) : 0.628776E-04 0.325987E-05 0.291088E-03 + atom # 205 + Hellmann-Feynman : -0.685286E-01 -0.103910E+00 0.601052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600530E-05 -0.175804E-05 0.267007E-03 + Hartree pot. SCF incomplete : 0.400322E-05 0.739765E-06 0.206736E-05 + Pulay + GGA : 0.689289E-01 0.104101E+00 -0.601170E+00 + Van der Waals : 0.101497E-03 0.120601E-03 0.344627E-03 + ---------------------------------------------------------------- + Total forces( 205) : 0.499819E-03 0.309918E-03 0.495664E-03 + atom # 206 + Hellmann-Feynman : 0.894142E-02 0.573537E-01 -0.487784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256988E-05 -0.806418E-05 -0.228814E-03 + Hartree pot. SCF incomplete : -0.931284E-06 -0.117656E-05 -0.227844E-05 + Pulay + GGA : -0.863496E-02 -0.570665E-01 0.488063E+00 + Van der Waals : -0.101029E-03 -0.561970E-04 0.236647E-03 + ---------------------------------------------------------------- + Total forces( 206) : 0.201927E-03 0.221755E-03 0.284840E-03 + atom # 207 + Hellmann-Feynman : -0.279059E-01 -0.152932E-01 0.215805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161385E-04 0.132390E-04 -0.156084E-03 + Hartree pot. SCF incomplete : -0.352064E-06 0.981055E-06 0.477503E-05 + Pulay + GGA : 0.281866E-01 0.151850E-01 -0.214743E+00 + Van der Waals : 0.331086E-04 0.182810E-04 -0.200127E-05 + ---------------------------------------------------------------- + Total forces( 207) : 0.297286E-03 -0.757462E-04 0.909077E-03 + atom # 208 + Hellmann-Feynman : -0.249309E-01 -0.110329E+00 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.625152E-04 -0.159562E-04 0.643886E-02 + Hartree pot. SCF incomplete : 0.802748E-06 0.329489E-06 -0.515027E-05 + Pulay + GGA : 0.244976E-01 0.109894E+00 0.142625E+02 + Van der Waals : 0.855538E-04 0.301317E-03 -0.884395E-01 + ---------------------------------------------------------------- + Total forces( 208) : -0.284423E-03 -0.149369E-03 -0.240526E-03 + atom # 209 + Hellmann-Feynman : -0.967941E-01 -0.178819E+00 0.270932E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208448E-04 0.785965E-05 0.185072E-02 + Hartree pot. SCF incomplete : 0.396135E-05 0.156040E-05 -0.352731E-05 + Pulay + GGA : 0.967033E-01 0.178897E+00 -0.274953E+00 + Van der Waals : 0.658794E-04 0.259472E-03 0.250255E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.116422E-06 0.346113E-03 0.328633E-03 + atom # 210 + Hellmann-Feynman : 0.592717E-03 0.240467E-01 -0.189605E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849942E-03 0.365424E-03 -0.662350E-02 + Hartree pot. SCF incomplete : 0.995870E-07 0.284055E-06 0.698243E-05 + Pulay + GGA : 0.401276E-03 -0.251638E-01 0.196218E+01 + Van der Waals : -0.139521E-04 0.166276E-03 -0.581660E-01 + ---------------------------------------------------------------- + Total forces( 210) : 0.130198E-03 -0.585180E-03 0.134340E-02 + atom # 211 + Hellmann-Feynman : -0.215924E-01 0.126685E-01 0.192895E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.773055E-05 -0.145142E-04 0.553004E-02 + Hartree pot. SCF incomplete : -0.176036E-06 0.240846E-06 0.269145E-05 + Pulay + GGA : 0.207599E-01 -0.121890E-01 -0.193559E+01 + Van der Waals : 0.588745E-04 -0.330486E-04 0.586448E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.781473E-03 0.432245E-03 0.575368E-01 + atom # 212 + Hellmann-Feynman : -0.471631E-01 0.273548E-01 0.142761E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.202486E-03 -0.157713E-03 -0.298912E-02 + Hartree pot. SCF incomplete : 0.241497E-06 0.490253E-07 -0.303867E-05 + Pulay + GGA : 0.455402E-01 -0.264191E-01 -0.143435E+02 + Van der Waals : -0.596901E-04 0.344096E-04 0.884411E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.147987E-02 0.812391E-03 0.179913E-01 + atom # 213 + Hellmann-Feynman : 0.177047E+00 -0.102281E+00 -0.141661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287423E-04 -0.158079E-04 -0.628294E-04 + Hartree pot. SCF incomplete : -0.108139E-06 -0.871564E-06 -0.114121E-05 + Pulay + GGA : -0.177020E+00 0.102266E+00 0.141899E+00 + Van der Waals : -0.124200E-03 0.726663E-04 0.197945E-03 + ---------------------------------------------------------------- + Total forces( 213) : -0.690949E-04 0.411005E-04 0.371789E-03 + atom # 214 + Hellmann-Feynman : -0.480232E-01 0.533212E-01 -0.158498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.410838E-05 0.454137E-05 -0.153468E-02 + Hartree pot. SCF incomplete : 0.442774E-06 -0.469216E-06 0.138518E-05 + Pulay + GGA : 0.457689E-01 -0.520913E-01 0.131627E+00 + Van der Waals : 0.235263E-06 -0.802286E-06 -0.330409E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.224952E-02 0.123320E-02 -0.317086E-01 + atom # 215 + Hellmann-Feynman : -0.111962E-01 0.648826E-02 -0.764202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328952E-05 -0.829326E-06 -0.908501E-05 + Hartree pot. SCF incomplete : 0.855919E-07 -0.201007E-06 0.608851E-05 + Pulay + GGA : 0.100604E-01 -0.584983E-02 0.723002E+00 + Van der Waals : 0.143349E-04 -0.870185E-05 -0.439694E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.111816E-02 0.628696E-03 -0.416427E-01 + atom # 216 + Hellmann-Feynman : 0.780846E-01 -0.450157E-01 0.517537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120517E-04 -0.677600E-05 0.108994E-03 + Hartree pot. SCF incomplete : -0.192871E-05 0.325769E-06 0.151330E-05 + Pulay + GGA : -0.779919E-01 0.449779E-01 -0.516974E+00 + Van der Waals : -0.729683E-04 0.381218E-04 -0.367140E-03 + ---------------------------------------------------------------- + Total forces( 216) : 0.298285E-04 -0.611107E-05 0.306524E-03 + atom # 217 + Hellmann-Feynman : -0.705746E-02 0.362487E-02 0.459994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361098E-05 0.546142E-05 0.204668E-03 + Hartree pot. SCF incomplete : 0.110800E-04 0.169403E-06 0.890638E-06 + Pulay + GGA : 0.704074E-02 -0.369381E-02 -0.459296E+00 + Van der Waals : 0.244727E-04 -0.341961E-04 -0.237624E-03 + ---------------------------------------------------------------- + Total forces( 217) : 0.152220E-04 -0.974977E-04 0.665751E-03 + atom # 218 + Hellmann-Feynman : -0.986870E-01 0.570349E-01 -0.465762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111932E-04 -0.646472E-05 -0.117157E-03 + Hartree pot. SCF incomplete : 0.231223E-05 -0.121708E-05 -0.137528E-05 + Pulay + GGA : 0.986809E-01 -0.570208E-01 0.466024E+00 + Van der Waals : 0.545118E-04 -0.343696E-04 0.486973E-03 + ---------------------------------------------------------------- + Total forces( 218) : 0.619179E-04 -0.279438E-04 0.630938E-03 + atom # 219 + Hellmann-Feynman : 0.167520E-01 -0.969355E-02 0.659774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185244E-04 -0.940077E-05 0.319095E-03 + Hartree pot. SCF incomplete : -0.109272E-04 0.524102E-05 -0.527614E-05 + Pulay + GGA : -0.169012E-01 0.978938E-02 -0.661703E+00 + Van der Waals : 0.158361E-04 -0.106826E-04 0.238860E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.125865E-03 0.809836E-04 -0.137560E-02 + atom # 220 + Hellmann-Feynman : 0.748733E-01 0.596062E-01 -0.535297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.776369E-06 0.122211E-04 -0.265614E-03 + Hartree pot. SCF incomplete : -0.141380E-05 0.155717E-07 -0.280512E-05 + Pulay + GGA : -0.745194E-01 -0.592512E-01 0.535360E+00 + Van der Waals : -0.778652E-04 -0.987631E-04 0.256254E-03 + ---------------------------------------------------------------- + Total forces( 220) : 0.273897E-03 0.268505E-03 0.507104E-04 + atom # 221 + Hellmann-Feynman : -0.338728E-01 0.196224E-01 0.175227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248864E-05 -0.275808E-05 -0.146098E-03 + Hartree pot. SCF incomplete : 0.802988E-06 -0.189765E-06 0.384910E-05 + Pulay + GGA : 0.341471E-01 -0.197596E-01 -0.174610E+00 + Van der Waals : 0.452732E-04 -0.360413E-04 -0.840940E-04 + ---------------------------------------------------------------- + Total forces( 221) : 0.322910E-03 -0.176190E-03 0.390315E-03 + atom # 222 + Hellmann-Feynman : 0.961383E-02 -0.579351E-02 -0.143408E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114006E-03 0.105742E-03 0.551180E-02 + Hartree pot. SCF incomplete : 0.541610E-05 -0.214733E-05 -0.882150E-05 + Pulay + GGA : -0.939914E-02 0.565086E-02 0.144237E+02 + Van der Waals : -0.251209E-04 0.156859E-04 -0.886175E-01 + ---------------------------------------------------------------- + Total forces( 222) : 0.809763E-04 -0.233664E-04 -0.197268E-03 + atom # 223 + Hellmann-Feynman : -0.392476E-01 -0.910919E-01 0.243373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.487421E-04 -0.719976E-04 0.206416E-02 + Hartree pot. SCF incomplete : -0.988912E-05 -0.757180E-07 -0.258463E-05 + Pulay + GGA : 0.395483E-01 0.917384E-01 -0.248879E+00 + Van der Waals : 0.120174E-04 0.952966E-04 0.282684E-02 + ---------------------------------------------------------------- + Total forces( 223) : 0.254088E-03 0.669776E-03 -0.616947E-03 + atom # 224 + Hellmann-Feynman : 0.415540E-01 -0.241572E-01 -0.175169E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.574631E-03 0.343705E-03 -0.663174E-02 + Hartree pot. SCF incomplete : 0.301864E-05 0.212489E-06 0.672955E-05 + Pulay + GGA : -0.404277E-01 0.234923E-01 0.181664E+01 + Van der Waals : -0.209019E-03 0.134773E-03 -0.581203E-01 + ---------------------------------------------------------------- + Total forces( 224) : 0.345642E-03 -0.186216E-03 0.203255E-03 + atom # 225 + Hellmann-Feynman : 0.236256E-04 -0.248136E-01 0.192900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.674076E-08 -0.279104E-04 0.553035E-02 + Hartree pot. SCF incomplete : -0.158193E-07 -0.574089E-06 0.265915E-05 + Pulay + GGA : -0.223566E-04 0.238486E-01 -0.193563E+01 + Van der Waals : 0.392927E-04 0.141793E-06 0.586433E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.405392E-04 -0.993263E-03 0.575412E-01 + atom # 226 + Hellmann-Feynman : -0.207717E+00 -0.119843E+00 0.141887E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159627E-03 0.508734E-04 -0.348668E-02 + Hartree pot. SCF incomplete : -0.110958E-05 -0.596674E-06 -0.231632E-05 + Pulay + GGA : 0.201162E+00 0.116049E+00 -0.142586E+02 + Van der Waals : -0.644384E-04 0.978553E-05 0.884263E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.646082E-02 -0.373439E-02 0.150396E-01 + atom # 227 + Hellmann-Feynman : -0.329420E-04 0.204509E+00 -0.141706E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279272E-08 0.339563E-04 -0.626102E-04 + Hartree pot. SCF incomplete : -0.495547E-07 0.157660E-06 -0.167369E-05 + Pulay + GGA : 0.331370E-04 -0.204476E+00 0.141944E+00 + Van der Waals : -0.119474E-06 -0.144273E-03 0.198233E-03 + ---------------------------------------------------------------- + Total forces( 227) : 0.231312E-07 -0.769286E-04 0.372695E-03 + atom # 228 + Hellmann-Feynman : 0.123012E-04 -0.309201E-04 -0.313465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205189E-08 0.200989E-06 -0.150540E-02 + Hartree pot. SCF incomplete : -0.100998E-07 -0.288522E-06 0.184949E-05 + Pulay + GGA : -0.114484E-04 -0.135653E-04 0.282023E+00 + Van der Waals : -0.158347E-06 0.133537E-06 -0.331395E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.686391E-06 -0.444394E-04 -0.362597E-01 + atom # 229 + Hellmann-Feynman : 0.310249E-01 0.178985E-01 -0.728593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138304E-05 0.405987E-06 -0.368660E-04 + Hartree pot. SCF incomplete : -0.222752E-05 0.520176E-06 0.417177E-05 + Pulay + GGA : -0.312781E-01 -0.180684E-01 0.690854E+00 + Van der Waals : 0.156634E-05 0.628578E-06 -0.448317E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.255210E-03 -0.168403E-03 -0.382201E-01 + atom # 230 + Hellmann-Feynman : -0.113504E-05 0.901708E-01 0.517677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.992021E-08 0.132931E-04 0.108622E-03 + Hartree pot. SCF incomplete : 0.392443E-08 0.429357E-06 -0.735737E-06 + Pulay + GGA : 0.132866E-05 -0.900590E-01 -0.517108E+00 + Van der Waals : -0.119959E-06 -0.834055E-04 -0.367700E-03 + ---------------------------------------------------------------- + Total forces( 230) : 0.676709E-07 0.421366E-04 0.308737E-03 + atom # 231 + Hellmann-Feynman : -0.373690E-05 0.274866E-04 0.500424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680772E-08 0.340512E-06 0.222237E-03 + Hartree pot. SCF incomplete : -0.440061E-07 0.122783E-05 0.126681E-05 + Pulay + GGA : 0.314354E-05 -0.222141E-04 -0.499611E+00 + Van der Waals : -0.166536E-05 -0.691970E-06 -0.254051E-03 + ---------------------------------------------------------------- + Total forces( 231) : -0.230953E-05 0.614885E-05 0.783029E-03 + atom # 232 + Hellmann-Feynman : 0.104885E+00 0.606047E-01 -0.432990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489077E-05 -0.301210E-05 -0.113458E-03 + Hartree pot. SCF incomplete : -0.204973E-05 0.126360E-05 0.192374E-05 + Pulay + GGA : -0.104723E+00 -0.605045E-01 0.433367E+00 + Van der Waals : -0.112058E-03 -0.643003E-04 0.361485E-03 + ---------------------------------------------------------------- + Total forces( 232) : 0.430717E-04 0.342046E-04 0.627071E-03 + atom # 233 + Hellmann-Feynman : -0.118621E-04 0.192969E-01 0.659850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.731508E-08 0.225225E-04 0.318948E-03 + Hartree pot. SCF incomplete : -0.157019E-09 -0.781689E-06 0.236242E-05 + Pulay + GGA : 0.132711E-04 -0.194488E-01 -0.661773E+00 + Van der Waals : -0.285819E-06 0.148257E-04 0.237073E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.111568E-05 -0.115396E-03 -0.136431E-02 + atom # 234 + Hellmann-Feynman : -0.132024E-04 0.100425E-04 -0.580933E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.778667E-08 -0.796384E-06 -0.268076E-03 + Hartree pot. SCF incomplete : -0.405481E-07 0.238172E-06 -0.437185E-06 + Pulay + GGA : 0.132997E-04 0.311811E-05 0.580534E+00 + Van der Waals : 0.157828E-06 -0.201076E-05 0.293793E-03 + ---------------------------------------------------------------- + Total forces( 234) : 0.206748E-06 0.105916E-04 -0.374267E-03 + atom # 235 + Hellmann-Feynman : 0.153148E+00 0.886171E-01 0.181998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181606E-04 0.990679E-05 -0.153897E-03 + Hartree pot. SCF incomplete : 0.226887E-05 0.627667E-06 0.654961E-07 + Pulay + GGA : -0.153502E+00 -0.888061E-01 -0.182980E+00 + Van der Waals : -0.114250E-03 -0.663003E-04 -0.519257E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.447490E-03 -0.244777E-03 -0.118749E-02 + atom # 236 + Hellmann-Feynman : -0.600759E-04 0.111477E-01 -0.143407E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.727488E-06 -0.909219E-04 0.551349E-02 + Hartree pot. SCF incomplete : 0.237269E-07 0.957692E-06 0.223696E-05 + Pulay + GGA : 0.400728E-04 -0.108857E-01 0.144236E+02 + Van der Waals : 0.205177E-04 -0.603555E-04 -0.886344E-01 + ---------------------------------------------------------------- + Total forces( 236) : -0.189117E-06 0.111698E-03 -0.193271E-03 + atom # 237 + Hellmann-Feynman : 0.273193E-04 -0.241487E-04 0.200685E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140644E-06 0.107440E-05 0.194532E-02 + Hartree pot. SCF incomplete : 0.189289E-07 -0.523284E-05 -0.458489E-05 + Pulay + GGA : -0.259472E-04 0.572784E-04 -0.206870E+00 + Van der Waals : 0.407081E-06 -0.362122E-05 0.302822E-02 + ---------------------------------------------------------------- + Total forces( 237) : 0.165744E-05 0.253500E-04 -0.121585E-02 + atom # 238 + Hellmann-Feynman : 0.475593E-01 0.272537E-01 -0.186311E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.712637E-05 0.116486E-04 -0.646007E-02 + Hartree pot. SCF incomplete : 0.486836E-05 -0.230425E-05 0.646879E-05 + Pulay + GGA : -0.477508E-01 -0.274050E-01 0.192696E+01 + Van der Waals : -0.195057E-03 -0.626999E-04 -0.579975E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.388789E-03 -0.204678E-03 -0.602410E-03 + atom # 239 + Hellmann-Feynman : 0.149987E-01 -0.102053E-01 0.191802E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133362E-03 -0.195954E-03 0.532554E-02 + Hartree pot. SCF incomplete : -0.713555E-07 0.531286E-06 0.212331E-05 + Pulay + GGA : -0.147070E-01 0.104832E-01 -0.192660E+01 + Van der Waals : 0.304474E-04 -0.135212E-04 0.586097E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.188732E-03 0.690041E-04 0.553540E-01 + atom # 240 + Hellmann-Feynman : 0.332435E-05 -0.543935E-01 0.142759E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184652E-07 0.192850E-03 -0.298929E-02 + Hartree pot. SCF incomplete : -0.822548E-08 0.104987E-05 -0.301751E-05 + Pulay + GGA : -0.348450E-05 0.525123E-01 -0.143434E+02 + Van der Waals : -0.387690E-04 -0.494993E-06 0.884433E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.389558E-04 -0.168775E-02 0.179859E-01 + atom # 241 + Hellmann-Feynman : -0.490952E-01 -0.412897E-01 -0.135007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126760E-06 -0.941530E-05 -0.634395E-04 + Hartree pot. SCF incomplete : -0.409199E-06 -0.844664E-06 -0.851337E-06 + Pulay + GGA : 0.490363E-01 0.412289E-01 0.135058E+00 + Van der Waals : 0.310742E-04 0.363545E-04 0.169704E-03 + ---------------------------------------------------------------- + Total forces( 241) : -0.284427E-04 -0.346237E-04 0.156924E-03 + atom # 242 + Hellmann-Feynman : 0.220541E-01 -0.682819E-01 -0.158371E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586399E-05 0.155790E-05 -0.153460E-02 + Hartree pot. SCF incomplete : -0.186470E-06 0.797056E-07 0.102580E-05 + Pulay + GGA : -0.220843E-01 0.656516E-01 0.131505E+00 + Van der Waals : -0.129537E-05 0.789241E-06 -0.330544E-02 + ---------------------------------------------------------------- + Total forces( 242) : -0.258107E-04 -0.262790E-02 -0.317048E-01 + atom # 243 + Hellmann-Feynman : 0.148941E-04 -0.128094E-01 -0.764183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.719865E-08 0.529035E-05 -0.924159E-05 + Hartree pot. SCF incomplete : -0.368546E-07 -0.285860E-07 0.619314E-05 + Pulay + GGA : -0.139002E-04 0.114827E-01 0.722987E+00 + Van der Waals : -0.207600E-06 0.177656E-04 -0.440225E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.742299E-06 -0.130366E-02 -0.416395E-01 + atom # 244 + Hellmann-Feynman : -0.281268E-04 -0.361700E-01 0.536845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182478E-04 -0.644213E-05 0.861043E-04 + Hartree pot. SCF incomplete : -0.414043E-06 -0.426690E-06 -0.126550E-05 + Pulay + GGA : 0.188577E-03 0.363834E-01 -0.535915E+00 + Van der Waals : -0.417021E-04 -0.122927E-04 -0.443835E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.136582E-03 0.194252E-03 0.570564E-03 + atom # 245 + Hellmann-Feynman : -0.544185E-03 -0.785013E-02 0.460047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283257E-05 -0.511665E-05 0.204552E-03 + Hartree pot. SCF incomplete : 0.234528E-05 0.254165E-05 0.160462E-05 + Pulay + GGA : 0.471624E-03 0.788810E-02 -0.459350E+00 + Van der Waals : -0.167385E-04 0.345183E-04 -0.239102E-03 + ---------------------------------------------------------------- + Total forces( 245) : -0.841211E-04 0.699154E-04 0.664494E-03 + atom # 246 + Hellmann-Feynman : 0.140768E-04 -0.113913E+00 -0.465813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.719067E-08 0.127895E-04 -0.117465E-03 + Hartree pot. SCF incomplete : -0.385797E-07 0.652889E-07 0.594786E-06 + Pulay + GGA : -0.142672E-04 0.113916E+00 0.466069E+00 + Van der Waals : 0.324468E-06 0.637865E-04 0.487352E-03 + ---------------------------------------------------------------- + Total forces( 246) : 0.102690E-06 0.798634E-04 0.627168E-03 + atom # 247 + Hellmann-Feynman : -0.124371E+00 -0.741598E-02 0.601232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.527610E-05 -0.210534E-05 0.267359E-03 + Hartree pot. SCF incomplete : 0.286418E-05 0.240173E-05 0.124365E-06 + Pulay + GGA : 0.124723E+00 0.768321E-02 -0.601354E+00 + Van der Waals : 0.150136E-03 0.162721E-04 0.344060E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.500085E-03 0.283796E-03 0.489646E-03 + atom # 248 + Hellmann-Feynman : 0.888966E-01 0.351256E-01 -0.535344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106841E-04 -0.772483E-05 -0.266618E-03 + Hartree pot. SCF incomplete : -0.534038E-06 -0.455348E-06 0.681313E-06 + Pulay + GGA : -0.884313E-01 -0.349750E-01 0.535410E+00 + Van der Waals : -0.117101E-03 -0.201580E-04 0.257657E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.358394E-03 0.122340E-03 0.574178E-04 + atom # 249 + Hellmann-Feynman : 0.942384E-05 -0.391380E-01 0.175174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.788520E-10 0.283693E-05 -0.146861E-03 + Hartree pot. SCF incomplete : 0.504961E-07 -0.116766E-06 0.388542E-06 + Pulay + GGA : -0.902455E-05 0.394707E-01 -0.174534E+00 + Van der Waals : -0.112481E-07 0.588854E-04 -0.847424E-04 + ---------------------------------------------------------------- + Total forces( 249) : 0.438616E-06 0.394289E-03 0.409601E-03 + atom # 250 + Hellmann-Feynman : -0.107776E+00 0.335115E-01 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203147E-04 0.119680E-03 0.643798E-02 + Hartree pot. SCF incomplete : 0.516283E-06 0.856164E-06 -0.158820E-05 + Pulay + GGA : 0.107161E+00 -0.336423E-01 0.142625E+02 + Van der Waals : 0.350910E-03 -0.136711E-03 -0.884829E-01 + ---------------------------------------------------------------- + Total forces( 250) : -0.283983E-03 -0.146961E-03 -0.240599E-03 + atom # 251 + Hellmann-Feynman : -0.985689E-01 0.115891E-01 0.243453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.890126E-04 -0.365642E-05 0.206432E-02 + Hartree pot. SCF incomplete : -0.744524E-05 -0.695969E-05 -0.239596E-05 + Pulay + GGA : 0.992824E-01 -0.116425E-01 -0.248980E+00 + Van der Waals : 0.818237E-04 -0.391953E-04 0.284005E-02 + ---------------------------------------------------------------- + Total forces( 251) : 0.698863E-03 -0.103264E-03 -0.624359E-03 + atom # 252 + Hellmann-Feynman : 0.640017E-04 0.477874E-01 -0.175189E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.923248E-06 -0.645328E-03 -0.662973E-02 + Hartree pot. SCF incomplete : 0.153331E-07 0.557472E-05 0.848234E-05 + Pulay + GGA : -0.265765E-04 -0.465453E-01 0.181682E+01 + Van der Waals : -0.423278E-04 -0.187661E-03 -0.580935E-01 + ---------------------------------------------------------------- + Total forces( 252) : -0.396402E-05 0.414753E-03 0.209554E-03 + atom # 253 + Hellmann-Feynman : 0.162802E-05 -0.642500E-01 0.200879E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119607E-07 -0.169323E-03 0.539775E-02 + Hartree pot. SCF incomplete : 0.132907E-07 -0.491039E-07 0.161319E-05 + Pulay + GGA : -0.244089E-05 0.619388E-01 -0.201420E+01 + Van der Waals : 0.401307E-04 -0.433864E-05 0.586253E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.393192E-04 -0.248499E-02 0.586190E-01 + atom # 254 + Hellmann-Feynman : -0.161664E+00 0.350016E-02 0.142161E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.351507E-03 -0.739913E-04 -0.271742E-02 + Hartree pot. SCF incomplete : -0.104984E-05 -0.384654E-06 -0.380213E-05 + Pulay + GGA : 0.156255E+00 -0.277348E-02 -0.142873E+02 + Van der Waals : -0.690042E-04 0.169678E-04 0.884617E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.512829E-02 0.669274E-03 0.144889E-01 + atom # 255 + Hellmann-Feynman : -0.216368E-04 -0.605774E-01 -0.174149E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167546E-08 -0.468542E-05 -0.699348E-04 + Hartree pot. SCF incomplete : 0.185546E-07 0.267956E-05 0.555711E-06 + Pulay + GGA : 0.215301E-04 0.604872E-01 0.174055E+00 + Van der Waals : -0.604885E-08 0.323101E-04 0.241101E-03 + ---------------------------------------------------------------- + Total forces( 255) : -0.959049E-07 -0.598062E-04 0.773306E-04 + atom # 256 + Hellmann-Feynman : -0.136243E-05 0.360546E-01 -0.193526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720793E-08 0.629866E-06 -0.150421E-02 + Hartree pot. SCF incomplete : -0.267465E-07 0.740290E-06 0.369819E-06 + Pulay + GGA : 0.117799E-05 -0.334785E-01 0.165848E+00 + Van der Waals : 0.236063E-08 -0.325650E-05 -0.330617E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.201612E-06 0.257427E-02 -0.324889E-01 + atom # 257 + Hellmann-Feynman : -0.122822E-03 -0.319570E-01 -0.640971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208469E-05 0.880057E-06 -0.355521E-04 + Hartree pot. SCF incomplete : 0.830838E-07 -0.259598E-05 0.352477E-05 + Pulay + GGA : 0.179095E-03 0.307046E-01 0.604977E+00 + Van der Waals : 0.213524E-05 -0.235103E-04 -0.478892E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.564075E-04 -0.127764E-02 -0.365049E-01 + atom # 258 + Hellmann-Feynman : 0.263631E-06 -0.622694E-01 0.417063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260000E-07 -0.169244E-04 0.646893E-04 + Hartree pot. SCF incomplete : 0.655643E-07 -0.384447E-05 0.401859E-05 + Pulay + GGA : 0.236694E-05 0.623865E-01 -0.416294E+00 + Van der Waals : 0.103097E-06 0.367974E-04 -0.347873E-03 + ---------------------------------------------------------------- + Total forces( 258) : 0.277324E-05 0.133072E-03 0.489757E-03 + atom # 259 + Hellmann-Feynman : 0.109587E-04 0.278894E-01 0.457224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.385921E-08 0.963457E-05 0.202490E-03 + Hartree pot. SCF incomplete : -0.312980E-08 -0.595163E-05 0.163346E-05 + Pulay + GGA : -0.111544E-04 -0.279120E-01 -0.456836E+00 + Van der Waals : -0.918013E-07 -0.103705E-03 -0.232635E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.294485E-06 -0.122570E-03 0.359734E-03 + atom # 260 + Hellmann-Feynman : 0.584957E-01 -0.313164E-01 -0.415001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171324E-05 -0.209652E-05 -0.120156E-03 + Hartree pot. SCF incomplete : 0.128216E-05 -0.553191E-05 0.161530E-05 + Pulay + GGA : -0.585040E-01 0.313737E-01 0.415050E+00 + Van der Waals : -0.219301E-04 0.172023E-04 0.363295E-03 + ---------------------------------------------------------------- + Total forces( 260) : -0.272052E-04 0.669360E-04 0.293968E-03 + atom # 261 + Hellmann-Feynman : -0.285380E-05 0.248510E-02 0.576789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124750E-07 -0.146069E-04 0.376588E-03 + Hartree pot. SCF incomplete : -0.241668E-07 -0.645666E-05 0.426264E-06 + Pulay + GGA : 0.481903E-05 -0.199207E-02 -0.576843E+00 + Van der Waals : 0.140126E-06 0.102953E-04 0.302755E-03 + ---------------------------------------------------------------- + Total forces( 261) : 0.209367E-05 0.482255E-03 0.626305E-03 + atom # 262 + Hellmann-Feynman : 0.276862E-04 -0.501886E-01 -0.460394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.331655E-07 -0.196967E-04 -0.285632E-03 + Hartree pot. SCF incomplete : -0.111222E-07 0.749805E-06 0.136660E-05 + Pulay + GGA : -0.280271E-04 0.505314E-01 0.461425E+00 + Van der Waals : 0.132358E-06 -0.296235E-04 0.177116E-03 + ---------------------------------------------------------------- + Total forces( 262) : -0.186416E-06 0.294194E-03 0.923363E-03 + atom # 263 + Hellmann-Feynman : 0.273206E-01 -0.164064E-01 0.215828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.422743E-05 -0.207739E-04 -0.156546E-03 + Hartree pot. SCF incomplete : -0.778759E-07 -0.800253E-06 -0.196385E-06 + Pulay + GGA : -0.273579E-01 0.167161E-01 -0.214751E+00 + Van der Waals : -0.320397E-04 0.155732E-04 -0.971820E-05 + ---------------------------------------------------------------- + Total forces( 263) : -0.736592E-04 0.303749E-03 0.909800E-03 + atom # 264 + Hellmann-Feynman : -0.450661E-04 -0.135566E+00 -0.142307E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197801E-06 -0.216835E-03 0.633288E-02 + Hartree pot. SCF incomplete : -0.354640E-07 0.123568E-06 -0.211794E-05 + Pulay + GGA : -0.491605E-05 0.135855E+00 0.143131E+02 + Van der Waals : 0.510123E-04 -0.647146E-04 -0.886042E-01 + ---------------------------------------------------------------- + Total forces( 264) : 0.119244E-05 0.766061E-05 0.169829E-03 + atom # 265 + Hellmann-Feynman : 0.969708E-05 -0.304068E-01 0.196073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.918676E-07 0.469453E-04 0.200852E-02 + Hartree pot. SCF incomplete : 0.176562E-07 0.176091E-06 -0.619200E-06 + Pulay + GGA : -0.105868E-04 0.311951E-01 -0.199906E+00 + Van der Waals : -0.398884E-06 0.396437E-04 0.300167E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.136276E-05 0.875060E-03 0.117670E-02 + atom # 266 + Hellmann-Feynman : -0.212281E-01 -0.118519E-01 -0.189621E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120187E-03 -0.892188E-03 -0.661717E-02 + Hartree pot. SCF incomplete : -0.184709E-05 -0.253010E-05 0.803784E-05 + Pulay + GGA : 0.217309E-01 0.132256E-01 0.196230E+01 + Van der Waals : -0.166680E-03 -0.321763E-04 -0.581312E-01 + ---------------------------------------------------------------- + Total forces( 266) : 0.454470E-03 0.446820E-03 0.135122E-02 + atom # 267 + Hellmann-Feynman : -0.729138E-02 -0.411142E-02 0.181872E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138695E-03 -0.988205E-04 0.544761E-02 + Hartree pot. SCF incomplete : -0.297453E-06 -0.373340E-07 0.304112E-05 + Pulay + GGA : 0.832690E-02 0.470817E-02 -0.182844E+01 + Van der Waals : 0.428317E-04 -0.211615E-04 0.586220E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.939356E-03 0.476735E-03 0.543543E-01 + atom # 268 + Hellmann-Feynman : 0.277406E-05 -0.314730E-01 0.144239E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590629E-07 -0.273401E-03 -0.297806E-02 + Hartree pot. SCF incomplete : -0.287321E-08 0.472401E-06 -0.491964E-05 + Pulay + GGA : -0.299248E-05 0.311391E-01 -0.144858E+02 + Van der Waals : -0.358166E-04 0.321663E-04 0.884440E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.360969E-04 -0.574650E-03 0.235786E-01 + atom # 269 + Hellmann-Feynman : 0.163810E-02 0.979463E-03 -0.147447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300898E-05 0.230005E-05 -0.584053E-04 + Hartree pot. SCF incomplete : 0.124671E-05 -0.113580E-04 -0.880561E-05 + Pulay + GGA : -0.170160E-02 -0.100059E-02 0.147221E+00 + Van der Waals : -0.206219E-04 -0.122745E-04 0.171517E-03 + ---------------------------------------------------------------- + Total forces( 269) : -0.798583E-04 -0.424591E-04 -0.122534E-03 + atom # 270 + Hellmann-Feynman : 0.443228E-01 -0.346553E-01 -0.240165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114254E-04 -0.159268E-04 -0.151057E-02 + Hartree pot. SCF incomplete : -0.375822E-06 0.346719E-09 0.532730E-06 + Pulay + GGA : -0.419487E-01 0.334982E-01 0.209970E+00 + Van der Waals : -0.533545E-05 -0.643931E-05 -0.330239E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.235697E-02 -0.117947E-02 -0.350075E-01 + atom # 271 + Hellmann-Feynman : 0.638546E-06 -0.616401E-01 -0.619467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.139886E-07 0.339583E-05 -0.449514E-04 + Hartree pot. SCF incomplete : 0.804025E-08 0.268577E-05 0.593842E-05 + Pulay + GGA : -0.150416E-05 0.604495E-01 0.584074E+00 + Van der Waals : -0.207601E-06 -0.940713E-05 -0.426599E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.107916E-05 -0.119395E-02 -0.358585E-01 + atom # 272 + Hellmann-Feynman : -0.811167E-01 -0.467699E-01 0.433079E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.877883E-05 -0.540595E-05 0.725073E-04 + Hartree pot. SCF incomplete : 0.504513E-08 0.678810E-05 -0.902426E-05 + Pulay + GGA : 0.811441E-01 0.467865E-01 -0.432381E+00 + Van der Waals : 0.556294E-04 0.357467E-04 -0.383338E-03 + ---------------------------------------------------------------- + Total forces( 272) : 0.742172E-04 0.536867E-04 0.377896E-03 + atom # 273 + Hellmann-Feynman : 0.322453E-03 -0.426905E-01 0.466497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.904502E-05 -0.133705E-04 0.186158E-03 + Hartree pot. SCF incomplete : 0.475037E-05 0.104030E-04 0.936754E-06 + Pulay + GGA : -0.336202E-03 0.426810E-01 -0.466316E+00 + Van der Waals : -0.301602E-04 0.124788E-04 -0.243109E-03 + ---------------------------------------------------------------- + Total forces( 273) : -0.482037E-04 0.562381E-07 0.125049E-03 + atom # 274 + Hellmann-Feynman : -0.267145E-04 -0.166833E-01 -0.384211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.988263E-08 0.103382E-04 -0.122728E-03 + Hartree pot. SCF incomplete : 0.374744E-08 0.316865E-05 -0.266560E-05 + Pulay + GGA : 0.251530E-04 0.167588E-01 0.384086E+00 + Van der Waals : 0.836339E-07 -0.514039E-04 0.317708E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.146424E-05 0.375777E-04 0.671329E-04 + atom # 275 + Hellmann-Feynman : 0.832614E-02 0.468347E-02 0.620317E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246299E-05 0.103014E-05 0.372889E-03 + Hartree pot. SCF incomplete : -0.471710E-05 0.296462E-05 0.387733E-05 + Pulay + GGA : -0.836033E-02 -0.472076E-02 -0.620870E+00 + Van der Waals : 0.415008E-05 0.190234E-04 0.323209E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.372203E-04 -0.142748E-04 0.147003E-03 + atom # 276 + Hellmann-Feynman : 0.387478E-02 -0.268210E-01 -0.418935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111094E-04 0.788673E-05 -0.231624E-03 + Hartree pot. SCF incomplete : 0.239981E-06 0.935434E-08 0.102645E-05 + Pulay + GGA : -0.374526E-02 0.269489E-01 0.419626E+00 + Van der Waals : -0.150035E-04 -0.796073E-05 0.181095E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.103641E-03 0.127834E-03 0.641013E-03 + atom # 277 + Hellmann-Feynman : -0.693144E-05 -0.228172E-01 0.137478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264006E-07 0.135917E-04 -0.128871E-03 + Hartree pot. SCF incomplete : -0.207603E-07 -0.323192E-05 -0.475821E-05 + Pulay + GGA : 0.714782E-05 0.229204E-01 -0.137079E+00 + Van der Waals : 0.221723E-06 0.232993E-04 0.105530E-03 + ---------------------------------------------------------------- + Total forces( 277) : 0.443738E-06 0.136864E-03 0.370727E-03 + atom # 278 + Hellmann-Feynman : -0.807588E-01 -0.467293E-01 -0.144109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426677E-03 -0.207892E-03 0.587944E-02 + Hartree pot. SCF incomplete : -0.137306E-05 0.231740E-06 -0.202722E-05 + Pulay + GGA : 0.804265E-01 0.465924E-01 0.144938E+02 + Van der Waals : 0.282394E-03 0.835197E-04 -0.885425E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.477968E-03 -0.261048E-03 0.241461E-03 + atom # 279 + Hellmann-Feynman : -0.601205E-01 -0.374445E-01 0.247930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443732E-04 0.256054E-04 0.204438E-02 + Hartree pot. SCF incomplete : -0.799429E-05 0.688621E-05 -0.142911E-05 + Pulay + GGA : 0.597767E-01 0.375602E-01 -0.252021E+00 + Van der Waals : 0.130927E-03 0.106486E-03 0.277774E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.265304E-03 0.254684E-03 0.730262E-03 + atom # 280 + Hellmann-Feynman : 0.396898E-04 -0.122439E-01 -0.179681E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.563114E-06 -0.218287E-03 -0.654390E-02 + Hartree pot. SCF incomplete : -0.790109E-07 0.704102E-06 0.622178E-05 + Pulay + GGA : -0.667108E-05 0.124859E-01 0.186196E+01 + Van der Waals : -0.327594E-04 0.218783E-03 -0.580487E-01 + ---------------------------------------------------------------- + Total forces( 280) : 0.743365E-06 0.243179E-03 0.563332E-03 + atom # 281 + Hellmann-Feynman : -0.557809E-01 0.323915E-01 0.200877E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130537E-03 0.567024E-04 0.539770E-02 + Hartree pot. SCF incomplete : -0.136332E-06 -0.867048E-07 0.134939E-05 + Pulay + GGA : 0.537789E-01 -0.312405E-01 -0.201418E+01 + Van der Waals : 0.572798E-04 -0.320005E-04 0.586279E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.207539E-02 0.117557E-02 0.586151E-01 + atom # 282 + Hellmann-Feynman : -0.272840E-01 0.157925E-01 0.144240E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201536E-03 0.751081E-04 -0.297764E-02 + Hartree pot. SCF incomplete : 0.903015E-06 -0.949802E-07 -0.436222E-05 + Pulay + GGA : 0.269936E-01 -0.156291E-01 -0.144859E+02 + Van der Waals : -0.258571E-04 0.150423E-04 0.884427E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.516906E-03 0.253507E-03 0.235773E-01 + atom # 283 + Hellmann-Feynman : -0.525732E-01 0.303093E-01 -0.174161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.464129E-05 0.357289E-05 -0.695860E-04 + Hartree pot. SCF incomplete : 0.493235E-05 0.196610E-05 0.138727E-05 + Pulay + GGA : 0.524918E-01 -0.302646E-01 0.174066E+00 + Van der Waals : 0.261109E-04 -0.157129E-04 0.242048E-03 + ---------------------------------------------------------------- + Total forces( 283) : -0.549583E-04 0.344870E-04 0.788562E-04 + atom # 284 + Hellmann-Feynman : -0.778142E-02 0.557833E-01 -0.240014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195963E-04 -0.169245E-05 -0.151045E-02 + Hartree pot. SCF incomplete : -0.126434E-05 -0.122736E-05 -0.212258E-05 + Pulay + GGA : 0.800504E-02 -0.532075E-01 0.209825E+00 + Van der Waals : -0.836715E-05 -0.178475E-05 -0.330256E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.194389E-03 0.257107E-02 -0.350049E-01 + atom # 285 + Hellmann-Feynman : -0.533616E-01 0.307929E-01 -0.619447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215011E-05 -0.752351E-07 -0.449102E-04 + Hartree pot. SCF incomplete : 0.531243E-05 0.321112E-05 0.136063E-04 + Pulay + GGA : 0.523473E-01 -0.302343E-01 0.584046E+00 + Van der Waals : -0.831235E-05 0.434297E-05 -0.426690E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.101518E-02 0.566088E-03 -0.358597E-01 + atom # 286 + Hellmann-Feynman : -0.540528E-01 0.312799E-01 0.417159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147241E-04 0.829139E-05 0.650617E-04 + Hartree pot. SCF incomplete : 0.132337E-05 0.278445E-06 -0.464000E-05 + Pulay + GGA : 0.541408E-01 -0.313150E-01 -0.416387E+00 + Van der Waals : 0.298160E-04 -0.207797E-04 -0.346362E-03 + ---------------------------------------------------------------- + Total forces( 286) : 0.104455E-03 -0.472497E-04 0.485717E-03 + atom # 287 + Hellmann-Feynman : -0.367641E-01 0.217174E-01 0.466432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161637E-04 -0.750946E-06 0.186199E-03 + Hartree pot. SCF incomplete : 0.543542E-05 0.231222E-05 0.222776E-05 + Pulay + GGA : 0.367491E-01 -0.217174E-01 -0.466251E+00 + Van der Waals : -0.728086E-05 -0.318528E-04 -0.243336E-03 + ---------------------------------------------------------------- + Total forces( 287) : -0.330010E-04 -0.303105E-04 0.125743E-03 + atom # 288 + Hellmann-Feynman : -0.144704E-01 0.835941E-02 -0.384261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.927815E-05 -0.548805E-05 -0.122840E-03 + Hartree pot. SCF incomplete : -0.813244E-05 -0.158540E-05 0.362187E-05 + Pulay + GGA : 0.145409E-01 -0.838248E-02 0.384129E+00 + Van der Waals : -0.454416E-04 0.236319E-04 0.319346E-03 + ---------------------------------------------------------------- + Total forces( 288) : 0.262283E-04 -0.651404E-05 0.674061E-04 + atom # 289 + Hellmann-Feynman : 0.224827E-02 -0.131999E-02 0.576743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151124E-04 0.899233E-05 0.375323E-03 + Hartree pot. SCF incomplete : -0.371691E-05 0.839767E-07 0.210253E-05 + Pulay + GGA : -0.184122E-02 0.109550E-02 -0.576801E+00 + Van der Waals : 0.118478E-04 -0.106642E-04 0.309750E-03 + ---------------------------------------------------------------- + Total forces( 289) : 0.400070E-03 -0.226081E-03 0.628981E-03 + atom # 290 + Hellmann-Feynman : -0.212564E-01 0.168198E-01 -0.418965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150951E-05 -0.146907E-04 -0.231930E-03 + Hartree pot. SCF incomplete : 0.613846E-06 -0.251595E-05 0.845631E-06 + Pulay + GGA : 0.214286E-01 -0.167582E-01 0.419657E+00 + Van der Waals : -0.195633E-04 -0.591044E-05 0.182908E-03 + ---------------------------------------------------------------- + Total forces( 290) : 0.154762E-03 0.384805E-04 0.644189E-03 + atom # 291 + Hellmann-Feynman : -0.198116E-01 0.112989E-01 0.137433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113320E-04 -0.724256E-05 -0.129010E-03 + Hartree pot. SCF incomplete : -0.788131E-05 0.260845E-05 0.736147E-05 + Pulay + GGA : 0.199009E-01 -0.113359E-01 -0.137058E+00 + Van der Waals : 0.149079E-04 -0.762857E-05 0.113647E-03 + ---------------------------------------------------------------- + Total forces( 291) : 0.107635E-03 -0.492288E-04 0.367058E-03 + atom # 292 + Hellmann-Feynman : -0.117257E+00 0.676436E-01 -0.142308E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.222289E-03 0.169522E-03 0.632668E-02 + Hartree pot. SCF incomplete : -0.589298E-06 -0.490396E-08 -0.579034E-05 + Pulay + GGA : 0.117466E+00 -0.677845E-01 0.143132E+02 + Van der Waals : 0.168718E-04 -0.890972E-05 -0.885665E-01 + ---------------------------------------------------------------- + Total forces( 292) : 0.335503E-05 0.197244E-04 0.167850E-03 + atom # 293 + Hellmann-Feynman : -0.621788E-01 -0.336312E-01 0.247885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.412740E-05 -0.470157E-04 0.204404E-02 + Hartree pot. SCF incomplete : -0.356138E-05 0.444174E-06 -0.211084E-05 + Pulay + GGA : 0.621028E-01 0.332759E-01 -0.251976E+00 + Van der Waals : 0.155068E-03 0.728596E-04 0.276796E-02 + ---------------------------------------------------------------- + Total forces( 293) : 0.714047E-04 -0.328990E-03 0.719512E-03 + atom # 294 + Hellmann-Feynman : -0.102838E-01 0.564969E-02 -0.179681E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204651E-03 0.135350E-03 -0.654366E-02 + Hartree pot. SCF incomplete : 0.104724E-04 -0.552436E-05 0.147733E-04 + Pulay + GGA : 0.105437E-01 -0.582385E-02 0.186198E+01 + Van der Waals : 0.137731E-03 -0.588649E-04 -0.580723E-01 + ---------------------------------------------------------------- + Total forces( 294) : 0.203397E-03 -0.103199E-03 0.569538E-03 + atom # 295 + Hellmann-Feynman : -0.164936E-01 -0.763263E-02 0.191825E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.869952E-04 0.184887E-03 0.532497E-02 + Hartree pot. SCF incomplete : 0.279115E-06 0.710324E-07 0.259471E-05 + Pulay + GGA : 0.165894E-01 0.723878E-02 -0.192683E+01 + Van der Waals : 0.534209E-04 -0.183388E-04 0.586132E-01 + ---------------------------------------------------------------- + Total forces( 295) : 0.624762E-04 -0.227234E-03 0.553677E-01 + atom # 296 + Hellmann-Feynman : -0.778040E-01 -0.141576E+00 0.142159E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147269E-03 0.279892E-03 -0.271757E-02 + Hartree pot. SCF incomplete : -0.250085E-06 -0.858758E-06 -0.336156E-05 + Pulay + GGA : 0.757296E-01 0.136524E+00 -0.142872E+02 + Van der Waals : -0.575213E-04 -0.239604E-05 0.884591E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.198492E-02 -0.477523E-02 0.144847E-01 + atom # 297 + Hellmann-Feynman : -0.111232E-01 0.630852E-01 -0.134889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.896604E-05 0.599646E-05 -0.631487E-04 + Hartree pot. SCF incomplete : -0.117299E-04 0.606421E-05 -0.913303E-05 + Pulay + GGA : 0.111142E-01 -0.630091E-01 0.134953E+00 + Van der Waals : 0.135777E-04 -0.457966E-04 0.170982E-03 + ---------------------------------------------------------------- + Total forces( 297) : -0.160858E-04 0.423568E-04 0.162818E-03 + atom # 298 + Hellmann-Feynman : 0.312653E-01 -0.180373E-01 -0.193534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.307488E-06 -0.288557E-07 -0.150420E-02 + Hartree pot. SCF incomplete : -0.797048E-06 -0.327714E-06 -0.209752E-05 + Pulay + GGA : -0.289960E-01 0.166817E-01 0.165855E+00 + Van der Waals : -0.301186E-05 0.241510E-05 -0.330546E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.226586E-02 -0.135351E-02 -0.324910E-01 + atom # 299 + Hellmann-Feynman : -0.276976E-01 0.159080E-01 -0.641072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108828E-05 -0.387890E-06 -0.354744E-04 + Hartree pot. SCF incomplete : 0.998546E-06 -0.338028E-06 0.872627E-05 + Pulay + GGA : 0.266561E-01 -0.152586E-01 0.605067E+00 + Van der Waals : -0.203477E-04 0.144655E-04 -0.479914E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.106195E-02 0.663132E-03 -0.365115E-01 + atom # 300 + Hellmann-Feynman : -0.313128E-01 0.180884E-01 0.536832E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.140296E-04 -0.129479E-04 0.868971E-04 + Hartree pot. SCF incomplete : 0.361279E-05 -0.250468E-05 -0.823362E-05 + Pulay + GGA : 0.314080E-01 -0.183129E-01 -0.535897E+00 + Van der Waals : 0.790997E-05 0.384521E-04 -0.445250E-03 + ---------------------------------------------------------------- + Total forces( 300) : 0.926614E-04 -0.201551E-03 0.568967E-03 + atom # 301 + Hellmann-Feynman : 0.241986E-01 -0.139077E-01 0.457126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832006E-05 -0.433174E-05 0.201715E-03 + Hartree pot. SCF incomplete : 0.466135E-05 -0.211180E-06 0.573636E-06 + Pulay + GGA : -0.242346E-01 0.139335E-01 -0.456733E+00 + Van der Waals : -0.913576E-04 0.509917E-04 -0.231851E-03 + ---------------------------------------------------------------- + Total forces( 301) : -0.114380E-03 0.722533E-04 0.363219E-03 + atom # 302 + Hellmann-Feynman : 0.208489E-02 0.662822E-01 -0.414947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765676E-06 0.259678E-05 -0.119519E-03 + Hartree pot. SCF incomplete : 0.509850E-05 -0.168539E-05 -0.115206E-05 + Pulay + GGA : -0.205605E-02 -0.662979E-01 0.415002E+00 + Van der Waals : -0.104747E-05 -0.302805E-04 0.362345E-03 + ---------------------------------------------------------------- + Total forces( 302) : 0.321220E-04 -0.450984E-04 0.296434E-03 + atom # 303 + Hellmann-Feynman : 0.557830E-01 0.111237E+00 0.601207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122743E-05 0.618031E-05 0.266675E-03 + Hartree pot. SCF incomplete : -0.557232E-06 -0.179152E-05 0.259322E-05 + Pulay + GGA : -0.557261E-01 -0.111656E+00 -0.601319E+00 + Van der Waals : -0.653789E-04 -0.155377E-03 0.348436E-03 + ---------------------------------------------------------------- + Total forces( 303) : -0.102489E-04 -0.570288E-03 0.506349E-03 + atom # 304 + Hellmann-Feynman : -0.434236E-01 0.252094E-01 -0.460457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164127E-04 0.859065E-05 -0.285921E-03 + Hartree pot. SCF incomplete : -0.125569E-05 0.340297E-06 0.185928E-05 + Pulay + GGA : 0.437128E-01 -0.253543E-01 0.461483E+00 + Van der Waals : -0.303153E-04 0.747411E-05 0.176838E-03 + ---------------------------------------------------------------- + Total forces( 304) : 0.241186E-03 -0.128433E-03 0.919340E-03 + atom # 305 + Hellmann-Feynman : -0.675720E-03 0.318284E-01 0.215869E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201678E-04 0.573225E-05 -0.156498E-03 + Hartree pot. SCF incomplete : -0.163160E-05 -0.270902E-06 0.384356E-05 + Pulay + GGA : 0.922544E-03 -0.319908E-01 -0.214811E+00 + Van der Waals : -0.368626E-05 -0.524181E-04 -0.212055E-05 + ---------------------------------------------------------------- + Total forces( 305) : 0.221338E-03 -0.209380E-03 0.903320E-03 + atom # 306 + Hellmann-Feynman : 0.829297E-01 0.764546E-01 -0.141805E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751837E-04 0.110020E-04 0.642442E-02 + Hartree pot. SCF incomplete : 0.165538E-06 -0.168122E-05 -0.529243E-05 + Pulay + GGA : -0.827833E-01 -0.758920E-01 0.142623E+02 + Van der Waals : -0.214702E-03 -0.220031E-03 -0.884417E-01 + ---------------------------------------------------------------- + Total forces( 306) : 0.711854E-05 0.351860E-03 -0.237623E-03 + atom # 307 + Hellmann-Feynman : -0.262514E-01 0.150479E-01 0.195924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.377999E-04 -0.219094E-04 0.200718E-02 + Hartree pot. SCF incomplete : -0.146778E-06 0.199144E-06 -0.225680E-05 + Pulay + GGA : 0.269188E-01 -0.154097E-01 -0.199749E+00 + Van der Waals : 0.437584E-04 -0.278808E-04 0.299541E-02 + ---------------------------------------------------------------- + Total forces( 307) : 0.748884E-03 -0.411360E-03 0.117517E-02 + atom # 308 + Hellmann-Feynman : -0.206445E-01 -0.127985E-01 -0.189609E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.723616E-03 0.575238E-03 -0.661885E-02 + Hartree pot. SCF incomplete : -0.335110E-05 -0.228098E-06 0.637713E-05 + Pulay + GGA : 0.220963E-01 0.124816E-01 0.196221E+01 + Van der Waals : -0.130202E-03 -0.534553E-04 -0.581673E-01 + ---------------------------------------------------------------- + Total forces( 308) : 0.594581E-03 0.204681E-03 0.134242E-02 + atom # 309 + Hellmann-Feynman : -0.161525E+00 -0.930631E-01 0.187316E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245111E-03 0.122507E-03 0.538592E-02 + Hartree pot. SCF incomplete : 0.116240E-05 0.302158E-06 0.243174E-05 + Pulay + GGA : 0.155998E+00 0.898726E-01 -0.188312E+01 + Van der Waals : 0.592844E-04 -0.111082E-04 0.586000E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.522216E-02 -0.307873E-02 0.540219E-01 + atom # 310 + Hellmann-Feynman : -0.104777E+00 -0.891230E-01 0.143704E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.597490E-03 0.354029E-03 -0.197254E-02 + Hartree pot. SCF incomplete : -0.819841E-07 0.532064E-06 -0.535608E-05 + Pulay + GGA : 0.101169E+00 0.849445E-01 -0.144360E+02 + Van der Waals : -0.948987E-04 -0.162576E-04 0.884803E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.310622E-02 -0.384019E-02 0.208766E-01 + atom # 311 + Hellmann-Feynman : -0.176661E-01 -0.102239E-01 -0.142331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130862E-04 0.854693E-05 -0.705174E-04 + Hartree pot. SCF incomplete : 0.224218E-06 0.169036E-06 -0.581915E-06 + Pulay + GGA : 0.176798E-01 0.102328E-01 0.142413E+00 + Van der Waals : 0.443446E-04 0.260162E-04 0.255618E-03 + ---------------------------------------------------------------- + Total forces( 311) : 0.713101E-04 0.436307E-04 0.266829E-03 + atom # 312 + Hellmann-Feynman : -0.702158E-01 0.150300E-01 -0.158539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176776E-05 -0.554398E-05 -0.153458E-02 + Hartree pot. SCF incomplete : 0.676785E-06 -0.252378E-06 0.624142E-06 + Pulay + GGA : 0.679824E-01 -0.137522E-01 0.131668E+00 + Van der Waals : 0.140094E-05 0.333735E-06 -0.330520E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.223311E-02 0.127232E-02 -0.317105E-01 + atom # 313 + Hellmann-Feynman : -0.563200E-01 -0.381892E-01 -0.673547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257947E-05 0.238007E-05 -0.257931E-04 + Hartree pot. SCF incomplete : -0.358983E-06 0.459017E-06 0.482151E-05 + Pulay + GGA : 0.543936E-01 0.384547E-01 0.633848E+00 + Van der Waals : 0.612539E-05 -0.154421E-05 -0.464563E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.191806E-02 0.266786E-03 -0.401851E-01 + atom # 314 + Hellmann-Feynman : -0.658313E-01 -0.379123E-01 0.567367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.823622E-05 0.473219E-05 0.941188E-04 + Hartree pot. SCF incomplete : -0.163378E-05 0.148272E-05 0.848254E-06 + Pulay + GGA : 0.657815E-01 0.378881E-01 -0.566392E+00 + Van der Waals : -0.506248E-05 -0.986531E-06 -0.493605E-03 + ---------------------------------------------------------------- + Total forces( 314) : -0.482602E-04 -0.189408E-04 0.576042E-03 + atom # 315 + Hellmann-Feynman : -0.664253E-02 0.446266E-02 0.460050E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.633447E-05 0.893650E-06 0.204589E-03 + Hartree pot. SCF incomplete : 0.273670E-05 -0.247624E-05 0.556303E-06 + Pulay + GGA : 0.670489E-02 -0.441117E-02 -0.459350E+00 + Van der Waals : 0.384659E-04 -0.595503E-05 -0.240653E-03 + ---------------------------------------------------------------- + Total forces( 315) : 0.972332E-04 0.439506E-04 0.664622E-03 + atom # 316 + Hellmann-Feynman : -0.472394E-02 -0.613614E-01 -0.453023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.480148E-05 -0.211505E-05 -0.120740E-03 + Hartree pot. SCF incomplete : 0.113525E-05 -0.259100E-05 -0.190508E-05 + Pulay + GGA : 0.480695E-02 0.613782E-01 0.453558E+00 + Van der Waals : 0.742137E-05 0.567312E-04 0.373418E-03 + ---------------------------------------------------------------- + Total forces( 316) : 0.963703E-04 0.687792E-04 0.785015E-03 + atom # 317 + Hellmann-Feynman : 0.939272E-01 0.542581E-01 0.703308E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408178E-04 0.231675E-04 0.314897E-03 + Hartree pot. SCF incomplete : 0.796440E-06 -0.378149E-05 0.312367E-05 + Pulay + GGA : -0.951078E-01 -0.549055E-01 -0.705467E+00 + Van der Waals : -0.139560E-03 -0.779832E-04 0.295938E-03 + ---------------------------------------------------------------- + Total forces( 317) : -0.127852E-02 -0.706087E-03 -0.154546E-02 + atom # 318 + Hellmann-Feynman : -0.140999E-01 -0.944458E-01 -0.535350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113287E-04 -0.608439E-05 -0.266486E-03 + Hartree pot. SCF incomplete : -0.692291E-06 0.156784E-05 -0.233557E-05 + Pulay + GGA : 0.139905E-01 0.939833E-01 0.535418E+00 + Van der Waals : 0.369037E-04 0.109304E-03 0.254668E-03 + ---------------------------------------------------------------- + Total forces( 318) : -0.844890E-04 -0.357649E-03 0.538567E-04 + atom # 319 + Hellmann-Feynman : 0.928599E-02 -0.114519E+00 0.145034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608951E-05 -0.228446E-04 -0.136320E-03 + Hartree pot. SCF incomplete : -0.339750E-06 -0.646984E-05 0.936121E-05 + Pulay + GGA : -0.998746E-02 0.113746E+00 -0.145790E+00 + Van der Waals : -0.764212E-05 0.144959E-03 0.205462E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.703367E-03 -0.657178E-03 -0.677784E-03 + atom # 320 + Hellmann-Feynman : 0.297201E-01 0.171008E-01 -0.141328E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264997E-04 0.542190E-04 0.667240E-02 + Hartree pot. SCF incomplete : 0.436830E-06 -0.689825E-06 -0.236553E-05 + Pulay + GGA : -0.296011E-01 -0.170352E-01 0.142138E+02 + Van der Waals : -0.222383E-03 -0.151775E-03 -0.883350E-01 + ---------------------------------------------------------------- + Total forces( 320) : -0.764750E-04 -0.327017E-04 -0.639363E-03 + atom # 321 + Hellmann-Feynman : 0.592070E-01 0.795176E-01 0.243438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394278E-04 0.796554E-04 0.206423E-02 + Hartree pot. SCF incomplete : 0.374274E-05 -0.944419E-06 -0.198903E-05 + Pulay + GGA : -0.596163E-01 -0.800683E-01 -0.248947E+00 + Van der Waals : -0.777218E-04 -0.571037E-04 0.283780E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.443853E-03 -0.529041E-03 -0.609624E-03 + atom # 322 + Hellmann-Feynman : 0.660836E-01 0.687112E-01 -0.211151E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125322E-02 0.436028E-03 -0.697767E-02 + Hartree pot. SCF incomplete : -0.206364E-06 0.111056E-04 0.151893E-04 + Pulay + GGA : -0.652902E-01 -0.691252E-01 0.217572E+01 + Van der Waals : -0.214758E-03 0.436776E-04 -0.579862E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.674761E-03 0.767987E-04 -0.738277E-03 + atom # 323 + Hellmann-Feynman : -0.149847E-01 -0.102122E-01 0.191803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133299E-03 -0.195927E-03 0.532552E-02 + Hartree pot. SCF incomplete : 0.813856E-07 0.555551E-06 0.212006E-05 + Pulay + GGA : 0.146931E-01 0.104897E-01 -0.192661E+01 + Van der Waals : 0.488542E-04 -0.131468E-04 0.586098E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.109321E-03 0.690197E-04 0.553550E-01 + atom # 324 + Hellmann-Feynman : -0.129764E+00 -0.459767E-01 0.143703E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.640994E-03 0.278719E-03 -0.197345E-02 + Hartree pot. SCF incomplete : -0.204702E-07 0.802700E-08 -0.614159E-05 + Pulay + GGA : 0.124347E+00 0.449324E-01 -0.144359E+02 + Van der Waals : -0.101635E-03 -0.487070E-05 0.884816E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.487827E-02 -0.770422E-03 0.208787E-01 + atom # 325 + Hellmann-Feynman : 0.490859E-01 -0.412814E-01 -0.134999E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.137965E-06 -0.941151E-05 -0.634407E-04 + Hartree pot. SCF incomplete : 0.402532E-06 -0.801172E-06 -0.779596E-06 + Pulay + GGA : -0.490276E-01 0.412206E-01 0.135051E+00 + Van der Waals : -0.310819E-04 0.362817E-04 0.169767E-03 + ---------------------------------------------------------------- + Total forces( 325) : 0.277814E-04 -0.347112E-04 0.157305E-03 + atom # 326 + Hellmann-Feynman : -0.220337E-01 -0.682832E-01 -0.158390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.586272E-05 0.155662E-05 -0.153460E-02 + Hartree pot. SCF incomplete : 0.174579E-06 0.692246E-07 0.104493E-05 + Pulay + GGA : 0.220641E-01 0.656528E-01 0.131524E+00 + Van der Waals : 0.114684E-05 0.872317E-06 -0.330535E-02 + ---------------------------------------------------------------- + Total forces( 326) : 0.258886E-04 -0.262790E-02 -0.317050E-01 + atom # 327 + Hellmann-Feynman : -0.613849E-01 -0.296771E-01 -0.673430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217724E-05 0.294123E-05 -0.258109E-04 + Hartree pot. SCF incomplete : 0.213468E-07 0.502963E-06 0.565519E-05 + Pulay + GGA : 0.606661E-01 0.278478E-01 0.633739E+00 + Van der Waals : 0.143754E-05 0.665503E-05 -0.464164E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.715224E-03 -0.181920E-02 -0.401750E-01 + atom # 328 + Hellmann-Feynman : 0.317228E-04 -0.361848E-01 0.536850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182624E-04 -0.647235E-05 0.861032E-04 + Hartree pot. SCF incomplete : 0.431945E-06 -0.402493E-06 -0.121723E-05 + Pulay + GGA : -0.191022E-03 0.364002E-01 -0.535921E+00 + Van der Waals : 0.418155E-04 -0.121546E-04 -0.443913E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.135314E-03 0.196368E-03 0.569493E-03 + atom # 329 + Hellmann-Feynman : 0.564143E-03 -0.783923E-02 0.460057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.285877E-05 -0.512248E-05 0.204560E-03 + Hartree pot. SCF incomplete : -0.231784E-05 0.253133E-05 0.164274E-05 + Pulay + GGA : -0.491510E-03 0.787792E-02 -0.459361E+00 + Van der Waals : 0.160529E-04 0.360268E-04 -0.238931E-03 + ---------------------------------------------------------------- + Total forces( 329) : 0.835094E-04 0.721232E-04 0.662958E-03 + atom # 330 + Hellmann-Feynman : -0.556114E-01 0.266814E-01 -0.453056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.733133E-06 0.535397E-05 -0.120659E-03 + Hartree pot. SCF incomplete : -0.228826E-05 0.282190E-05 0.678590E-06 + Pulay + GGA : 0.556623E-01 -0.266083E-01 0.453586E+00 + Van der Waals : 0.539732E-04 -0.186085E-04 0.374674E-03 + ---------------------------------------------------------------- + Total forces( 330) : 0.103307E-03 0.626909E-04 0.784955E-03 + atom # 331 + Hellmann-Feynman : 0.124352E+00 -0.741688E-02 0.601253E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.530298E-05 -0.207670E-05 0.267423E-03 + Hartree pot. SCF incomplete : -0.281509E-05 0.249424E-05 0.993958E-07 + Pulay + GGA : -0.124701E+00 0.768428E-02 -0.601375E+00 + Van der Waals : -0.150392E-03 0.162141E-04 0.343811E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.497490E-03 0.284030E-03 0.488348E-03 + atom # 332 + Hellmann-Feynman : -0.888712E-01 0.351530E-01 -0.535351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106565E-04 -0.767952E-05 -0.266644E-03 + Hartree pot. SCF incomplete : 0.456349E-06 -0.464611E-06 0.624111E-06 + Pulay + GGA : 0.884023E-01 -0.350023E-01 0.535419E+00 + Van der Waals : 0.117181E-03 -0.198595E-04 0.257486E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.361853E-03 0.122662E-03 0.594688E-04 + atom # 333 + Hellmann-Feynman : -0.947159E-01 0.653811E-01 0.144992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.162765E-04 0.155638E-04 -0.137103E-03 + Hartree pot. SCF incomplete : -0.115071E-05 0.214007E-05 -0.102491E-05 + Pulay + GGA : 0.936777E-01 -0.655849E-01 -0.145724E+00 + Van der Waals : 0.124875E-03 -0.686933E-04 0.208851E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.930769E-03 -0.254807E-03 -0.661373E-03 + atom # 334 + Hellmann-Feynman : 0.107632E+00 0.335240E-01 -0.141807E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195966E-04 0.119831E-03 0.643792E-02 + Hartree pot. SCF incomplete : -0.551064E-06 0.824280E-06 -0.166787E-05 + Pulay + GGA : -0.107081E+00 -0.336674E-01 0.142625E+02 + Van der Waals : -0.286933E-03 -0.123007E-03 -0.884763E-01 + ---------------------------------------------------------------- + Total forces( 334) : 0.282891E-03 -0.145713E-03 -0.240386E-03 + atom # 335 + Hellmann-Feynman : 0.985796E-01 0.115651E-01 0.243432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.887452E-04 -0.362880E-05 0.206439E-02 + Hartree pot. SCF incomplete : 0.750722E-05 -0.698499E-05 -0.242921E-05 + Pulay + GGA : -0.992918E-01 -0.116196E-01 -0.248959E+00 + Van der Waals : -0.842536E-04 -0.398928E-04 0.283977E-02 + ---------------------------------------------------------------- + Total forces( 335) : -0.700245E-03 -0.104969E-03 -0.625643E-03 + atom # 336 + Hellmann-Feynman : 0.927590E-01 0.225985E-01 -0.211139E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270331E-03 -0.127450E-02 -0.696135E-02 + Hartree pot. SCF incomplete : 0.136652E-07 -0.662446E-06 0.678851E-05 + Pulay + GGA : -0.926705E-01 -0.217789E-01 0.217557E+01 + Van der Waals : -0.113775E-03 -0.152566E-03 -0.579700E-01 + ---------------------------------------------------------------- + Total forces( 336) : -0.295600E-03 -0.608147E-03 -0.744137E-03 + atom # 337 + Hellmann-Feynman : -0.816208E-01 -0.207890E-01 0.190774E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287770E-03 -0.259498E-03 0.523152E-02 + Hartree pot. SCF incomplete : 0.348975E-06 0.230380E-06 0.148498E-05 + Pulay + GGA : 0.778210E-01 0.209165E-01 -0.191793E+01 + Van der Waals : 0.482060E-04 -0.108870E-04 0.585788E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.346352E-02 -0.142689E-03 0.536238E-01 + atom # 338 + Hellmann-Feynman : -0.149771E+00 -0.218925E-01 0.144464E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.702580E-03 -0.200551E-03 -0.120868E-02 + Hartree pot. SCF incomplete : -0.659432E-06 0.204096E-06 -0.613526E-05 + Pulay + GGA : 0.142893E+00 0.214225E-01 -0.145082E+02 + Van der Waals : -0.105212E-03 0.325726E-04 0.885245E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.628210E-02 -0.637803E-03 0.255583E-01 + atom # 339 + Hellmann-Feynman : -0.232060E-02 -0.644529E-01 -0.188518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130675E-05 0.136044E-04 -0.831278E-04 + Hartree pot. SCF incomplete : 0.188403E-05 -0.173516E-05 -0.745736E-06 + Pulay + GGA : 0.239319E-02 0.644204E-01 0.188478E+00 + Van der Waals : 0.220654E-04 -0.802449E-05 0.281392E-03 + ---------------------------------------------------------------- + Total forces( 339) : 0.978506E-04 -0.286779E-04 0.157718E-03 + atom # 340 + Hellmann-Feynman : -0.560890E-01 -0.188218E-02 -0.209094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251677E-04 0.169093E-04 -0.152213E-02 + Hartree pot. SCF incomplete : 0.442698E-06 0.753023E-06 0.114138E-05 + Pulay + GGA : 0.543555E-01 0.242071E-02 0.178785E+00 + Van der Waals : -0.680890E-05 -0.377259E-05 -0.329156E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.176496E-02 0.552423E-03 -0.351215E-01 + atom # 341 + Hellmann-Feynman : -0.536096E-01 -0.139374E-01 -0.650536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257093E-04 0.131147E-04 -0.356902E-04 + Hartree pot. SCF incomplete : 0.185755E-06 -0.511234E-06 0.538980E-05 + Pulay + GGA : 0.518693E-01 0.131784E-01 0.611840E+00 + Van der Waals : 0.487784E-05 -0.682024E-05 -0.477180E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.176097E-02 -0.753208E-03 -0.392035E-01 + atom # 342 + Hellmann-Feynman : -0.539411E-02 -0.508742E-01 0.433872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.575837E-05 0.578109E-05 0.116644E-03 + Hartree pot. SCF incomplete : 0.575511E-06 -0.277229E-05 0.163384E-05 + Pulay + GGA : 0.518438E-02 0.510040E-01 -0.433053E+00 + Van der Waals : 0.379996E-04 0.144677E-04 -0.376029E-03 + ---------------------------------------------------------------- + Total forces( 342) : -0.165399E-03 0.147257E-03 0.561427E-03 + atom # 343 + Hellmann-Feynman : 0.125912E-01 -0.854851E-02 0.448721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115926E-04 0.119695E-04 0.171382E-03 + Hartree pot. SCF incomplete : 0.159314E-05 -0.308404E-05 0.141511E-05 + Pulay + GGA : -0.124732E-01 0.850779E-02 -0.448262E+00 + Van der Waals : 0.147692E-04 -0.540705E-04 -0.151201E-03 + ---------------------------------------------------------------- + Total forces( 343) : 0.145978E-03 -0.859085E-04 0.481254E-03 + atom # 344 + Hellmann-Feynman : 0.175495E-01 -0.672754E-01 -0.485406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.709617E-05 0.116019E-04 -0.122089E-03 + Hartree pot. SCF incomplete : 0.101465E-05 -0.331062E-05 0.526792E-07 + Pulay + GGA : -0.175674E-01 0.673051E-01 0.485776E+00 + Van der Waals : 0.100989E-04 0.427995E-04 0.401345E-03 + ---------------------------------------------------------------- + Total forces( 344) : 0.240734E-06 0.807579E-04 0.649460E-03 + atom # 345 + Hellmann-Feynman : 0.739966E-01 -0.114157E-01 0.765641E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179519E-04 -0.157544E-04 0.248044E-03 + Hartree pot. SCF incomplete : -0.423672E-06 0.936724E-06 0.201728E-05 + Pulay + GGA : -0.738550E-01 0.114784E-01 -0.765318E+00 + Van der Waals : 0.285149E-04 -0.187073E-04 0.327484E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.151717E-03 0.291007E-04 0.900235E-03 + atom # 346 + Hellmann-Feynman : -0.542419E-01 -0.209751E-01 -0.487784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.753712E-05 0.584396E-06 -0.228924E-03 + Hartree pot. SCF incomplete : -0.127047E-06 0.207751E-06 0.551629E-06 + Pulay + GGA : 0.538577E-01 0.211133E-01 0.488059E+00 + Van der Waals : 0.988346E-04 -0.553340E-04 0.239893E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.277912E-03 0.836846E-04 0.285919E-03 + atom # 347 + Hellmann-Feynman : 0.768778E-02 -0.323522E-01 0.175008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137619E-04 -0.249268E-06 -0.177033E-03 + Hartree pot. SCF incomplete : -0.338160E-06 -0.243013E-05 -0.650485E-06 + Pulay + GGA : -0.842707E-02 0.324791E-01 -0.175424E+00 + Van der Waals : 0.491683E-04 -0.446137E-04 0.186008E-03 + ---------------------------------------------------------------- + Total forces( 347) : -0.704225E-03 0.795881E-04 -0.407158E-03 + atom # 348 + Hellmann-Feynman : 0.122461E+00 -0.626872E-01 -0.142055E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115115E-03 -0.158733E-02 0.912840E-02 + Hartree pot. SCF incomplete : 0.446291E-06 -0.144654E-05 0.108096E-05 + Pulay + GGA : -0.121939E+00 0.637635E-01 0.142842E+02 + Van der Waals : 0.669350E-03 -0.143820E-03 -0.878351E-01 + ---------------------------------------------------------------- + Total forces( 348) : 0.130724E-02 -0.656376E-03 0.399625E-04 + atom # 349 + Hellmann-Feynman : 0.203251E+00 0.555546E-02 0.271210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.180908E-04 0.157309E-04 0.185340E-02 + Hartree pot. SCF incomplete : -0.344240E-05 0.139378E-06 -0.278007E-05 + Pulay + GGA : -0.203255E+00 -0.563743E-02 -0.275254E+00 + Van der Waals : -0.252294E-03 -0.772951E-04 0.251497E-02 + ---------------------------------------------------------------- + Total forces( 349) : -0.278489E-03 -0.143395E-03 0.321893E-03 + atom # 350 + Hellmann-Feynman : 0.246024E+00 -0.327359E-01 -0.198371E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.663825E-03 -0.191753E-02 -0.841866E-02 + Hartree pot. SCF incomplete : -0.144907E-05 -0.977238E-06 0.773130E-05 + Pulay + GGA : -0.246211E+00 0.343270E-01 0.204837E+01 + Van der Waals : 0.284985E-03 -0.389318E-03 -0.572454E-01 + ---------------------------------------------------------------- + Total forces( 350) : 0.760462E-03 -0.716648E-03 -0.992938E-03 + atom # 351 + Hellmann-Feynman : 0.730545E-02 -0.411027E-02 0.181873E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138629E-03 -0.987975E-04 0.544766E-02 + Hartree pot. SCF incomplete : 0.331171E-06 0.148381E-08 0.307050E-05 + Pulay + GGA : -0.834082E-02 0.470756E-02 -0.182845E+01 + Van der Waals : 0.377511E-04 -0.210465E-04 0.586207E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.858663E-03 0.477448E-03 0.543539E-01 + atom # 352 + Hellmann-Feynman : -0.804062E-01 0.464699E-01 0.144443E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427222E-03 -0.287050E-03 -0.226935E-02 + Hartree pot. SCF incomplete : -0.330722E-06 -0.218704E-06 -0.481006E-05 + Pulay + GGA : 0.764374E-01 -0.441768E-01 -0.145056E+02 + Van der Waals : -0.775575E-04 0.449267E-04 0.884704E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.361950E-02 0.205082E-02 0.249457E-01 + atom # 353 + Hellmann-Feynman : -0.165463E-02 0.976610E-03 -0.147430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301087E-05 0.230620E-05 -0.583752E-04 + Hartree pot. SCF incomplete : -0.120447E-05 -0.113020E-04 -0.876531E-05 + Pulay + GGA : 0.171843E-02 -0.998012E-03 0.147202E+00 + Van der Waals : 0.205303E-04 -0.123036E-04 0.171474E-03 + ---------------------------------------------------------------- + Total forces( 353) : 0.801191E-04 -0.427007E-04 -0.123308E-03 + atom # 354 + Hellmann-Feynman : -0.442967E-01 -0.346660E-01 -0.240180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114257E-04 -0.159289E-04 -0.151056E-02 + Hartree pot. SCF incomplete : 0.354918E-06 0.203169E-08 0.535137E-06 + Pulay + GGA : 0.419214E-01 0.335084E-01 0.209984E+00 + Van der Waals : 0.542261E-05 -0.635098E-05 -0.330262E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.235813E-02 -0.117983E-02 -0.350086E-01 + atom # 355 + Hellmann-Feynman : 0.310554E-01 -0.180122E-01 -0.649135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.931683E-05 -0.427942E-05 -0.369770E-04 + Hartree pot. SCF incomplete : 0.146606E-05 -0.743509E-06 0.379297E-05 + Pulay + GGA : -0.304160E-01 0.176172E-01 0.609444E+00 + Van der Waals : -0.118750E-04 0.646361E-05 -0.484357E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.638353E-03 -0.393487E-03 -0.402083E-01 + atom # 356 + Hellmann-Feynman : 0.811219E-01 -0.467710E-01 0.433093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.876043E-05 -0.538247E-05 0.724996E-04 + Hartree pot. SCF incomplete : 0.963899E-07 0.681797E-05 -0.912793E-05 + Pulay + GGA : -0.811491E-01 0.467861E-01 -0.432393E+00 + Van der Waals : -0.555925E-04 0.354088E-04 -0.383416E-03 + ---------------------------------------------------------------- + Total forces( 356) : -0.739773E-04 0.519986E-04 0.379444E-03 + atom # 357 + Hellmann-Feynman : -0.300485E-03 -0.426969E-01 0.466500E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.903692E-05 -0.133530E-04 0.186184E-03 + Hartree pot. SCF incomplete : -0.473556E-05 0.104073E-04 0.977759E-06 + Pulay + GGA : 0.314380E-03 0.426867E-01 -0.466320E+00 + Van der Waals : 0.300701E-04 0.124464E-04 -0.243094E-03 + ---------------------------------------------------------------- + Total forces( 357) : 0.482666E-04 -0.681394E-06 0.124063E-03 + atom # 358 + Hellmann-Feynman : -0.875024E-02 0.488797E-02 -0.391104E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159182E-04 -0.959015E-05 -0.109986E-03 + Hartree pot. SCF incomplete : -0.110164E-05 0.388756E-05 -0.201003E-05 + Pulay + GGA : 0.862799E-02 -0.481424E-02 0.391180E+00 + Van der Waals : 0.422676E-04 -0.228513E-04 0.338131E-03 + ---------------------------------------------------------------- + Total forces( 358) : -0.651584E-04 0.451713E-04 0.302214E-03 + atom # 359 + Hellmann-Feynman : -0.831761E-02 0.468452E-02 0.620280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251554E-05 0.101830E-05 0.372866E-03 + Hartree pot. SCF incomplete : 0.491844E-05 0.286374E-05 0.385958E-05 + Pulay + GGA : 0.835478E-02 -0.472211E-02 -0.620834E+00 + Van der Waals : -0.462379E-05 0.193448E-04 0.324049E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.399848E-04 -0.143645E-04 0.147331E-03 + atom # 360 + Hellmann-Feynman : -0.385294E-02 -0.268358E-01 -0.418949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110851E-04 0.788850E-05 -0.231604E-03 + Hartree pot. SCF incomplete : -0.262309E-06 -0.129712E-07 0.963224E-06 + Pulay + GGA : 0.372837E-02 0.269631E-01 0.419639E+00 + Van der Waals : 0.155881E-04 -0.807665E-05 0.181035E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.981589E-04 0.127042E-03 0.640612E-03 + atom # 361 + Hellmann-Feynman : 0.369270E-01 -0.213686E-01 0.132264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107794E-04 -0.663039E-05 -0.193908E-03 + Hartree pot. SCF incomplete : -0.277800E-06 0.147004E-05 0.803816E-06 + Pulay + GGA : -0.369538E-01 0.213937E-01 -0.131283E+00 + Van der Waals : -0.689619E-04 0.465553E-04 0.107597E-03 + ---------------------------------------------------------------- + Total forces( 361) : -0.852099E-04 0.664969E-04 0.895069E-03 + atom # 362 + Hellmann-Feynman : 0.805429E-01 -0.467381E-01 -0.144109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426525E-03 -0.207734E-03 0.587955E-02 + Hartree pot. SCF incomplete : 0.139192E-05 0.302302E-06 -0.189710E-05 + Pulay + GGA : -0.803292E-01 0.465951E-01 0.144938E+02 + Van der Waals : -0.161226E-03 0.882350E-04 -0.885601E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.480451E-03 -0.262161E-03 0.241542E-03 + atom # 363 + Hellmann-Feynman : 0.601156E-01 -0.374253E-01 0.247942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.440890E-04 0.255666E-04 0.204436E-02 + Hartree pot. SCF incomplete : 0.795462E-05 0.681568E-05 -0.148465E-05 + Pulay + GGA : -0.597740E-01 0.375418E-01 -0.252035E+00 + Van der Waals : -0.128785E-03 0.107588E-03 0.278012E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.264856E-03 0.256422E-03 0.729567E-03 + atom # 364 + Hellmann-Feynman : 0.398571E-01 -0.233469E-01 -0.184065E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117192E-02 -0.653410E-03 -0.746774E-02 + Hartree pot. SCF incomplete : 0.140979E-05 0.378010E-05 0.649960E-05 + Pulay + GGA : -0.401880E-01 0.235130E-01 0.190752E+01 + Van der Waals : -0.260192E-03 0.157604E-03 -0.582349E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.582291E-03 -0.325999E-03 0.117118E-02 + atom # 365 + Hellmann-Feynman : 0.831834E-05 0.862588E-02 0.181866E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133215E-07 0.141395E-03 0.544788E-02 + Hartree pot. SCF incomplete : 0.142203E-07 -0.672715E-07 0.247588E-05 + Pulay + GGA : -0.850883E-05 -0.982503E-02 -0.182838E+01 + Van der Waals : 0.403939E-04 -0.252108E-04 0.586230E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.402043E-04 -0.108303E-02 0.543519E-01 + atom # 366 + Hellmann-Feynman : 0.272640E-01 0.157777E-01 0.144240E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201471E-03 0.751380E-04 -0.297759E-02 + Hartree pot. SCF incomplete : -0.911996E-06 -0.876783E-07 -0.437874E-05 + Pulay + GGA : -0.269745E-01 -0.156146E-01 -0.144859E+02 + Van der Waals : -0.457338E-04 0.150654E-04 0.884440E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.444333E-03 0.253145E-03 0.235780E-01 + atom # 367 + Hellmann-Feynman : -0.108858E-04 -0.196444E-02 -0.147319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.632561E-08 -0.270781E-05 -0.582887E-04 + Hartree pot. SCF incomplete : 0.112293E-06 0.157964E-05 0.100126E-04 + Pulay + GGA : 0.104260E-04 0.203642E-02 0.147073E+00 + Van der Waals : -0.854671E-07 0.231528E-04 0.170389E-03 + ---------------------------------------------------------------- + Total forces( 367) : -0.426676E-06 0.940068E-04 -0.124204E-03 + atom # 368 + Hellmann-Feynman : 0.780768E-05 0.723233E-04 -0.230421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.431152E-08 0.221847E-06 -0.149645E-02 + Hartree pot. SCF incomplete : -0.582668E-07 -0.188366E-05 -0.402015E-05 + Pulay + GGA : -0.838767E-05 -0.111541E-03 0.203372E+00 + Van der Waals : 0.114171E-06 -0.743259E-07 -0.332382E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.528391E-06 -0.409536E-04 -0.318731E-01 + atom # 369 + Hellmann-Feynman : 0.533394E-01 0.307798E-01 -0.619469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215667E-05 -0.631790E-07 -0.449204E-04 + Hartree pot. SCF incomplete : -0.520594E-05 0.324055E-05 0.136412E-04 + Pulay + GGA : -0.523291E-01 -0.302226E-01 0.584066E+00 + Van der Waals : 0.782122E-05 0.429294E-05 -0.426786E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.101075E-02 0.564639E-03 -0.358606E-01 + atom # 370 + Hellmann-Feynman : 0.144847E-05 0.936590E-01 0.433124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137800E-07 0.101156E-04 0.731121E-04 + Hartree pot. SCF incomplete : 0.574764E-07 0.125809E-05 -0.521576E-05 + Pulay + GGA : -0.123804E-05 -0.936758E-01 -0.432436E+00 + Van der Waals : -0.286479E-06 -0.693984E-04 -0.380960E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.323493E-07 -0.748486E-04 0.375484E-03 + atom # 371 + Hellmann-Feynman : 0.893847E-05 0.720475E-04 0.362473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.683629E-08 0.276813E-06 0.179223E-03 + Hartree pot. SCF incomplete : -0.617391E-07 0.103889E-04 -0.220998E-05 + Pulay + GGA : -0.929729E-05 -0.752114E-04 -0.362579E+00 + Van der Waals : -0.169245E-06 -0.171915E-05 -0.161820E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.582968E-06 0.578273E-05 -0.911268E-04 + atom # 372 + Hellmann-Feynman : 0.144404E-01 0.837210E-02 -0.384261E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.927558E-05 -0.550609E-05 -0.122817E-03 + Hartree pot. SCF incomplete : 0.810350E-05 -0.147165E-05 0.364083E-05 + Pulay + GGA : -0.145126E-01 -0.839530E-02 0.384128E+00 + Van der Waals : 0.455269E-04 0.235460E-04 0.319214E-03 + ---------------------------------------------------------------- + Total forces( 372) : -0.279179E-04 -0.663012E-05 0.663519E-04 + atom # 373 + Hellmann-Feynman : 0.277816E-05 -0.961767E-02 0.620206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117037E-09 0.283754E-05 0.371786E-03 + Hartree pot. SCF incomplete : -0.417643E-07 0.259274E-05 0.631323E-05 + Pulay + GGA : -0.194757E-05 0.968070E-02 -0.620774E+00 + Van der Waals : 0.748408E-06 -0.108299E-04 0.330666E-03 + ---------------------------------------------------------------- + Total forces( 373) : 0.153735E-05 0.576295E-04 0.140494E-03 + atom # 374 + Hellmann-Feynman : -0.149143E-04 -0.491785E-04 -0.381748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127150E-07 -0.421543E-06 -0.213666E-03 + Hartree pot. SCF incomplete : 0.799550E-08 -0.292130E-05 0.566499E-05 + Pulay + GGA : 0.142879E-04 0.583173E-04 0.382041E+00 + Van der Waals : 0.111030E-06 0.348708E-05 0.242314E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.494621E-06 0.928303E-05 0.328243E-03 + atom # 375 + Hellmann-Feynman : 0.198171E-01 0.113100E-01 0.137460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113162E-04 -0.726320E-05 -0.129005E-03 + Hartree pot. SCF incomplete : 0.781085E-05 0.257477E-05 0.724980E-05 + Pulay + GGA : -0.199039E-01 -0.113461E-01 -0.137083E+00 + Van der Waals : -0.141350E-04 -0.725434E-05 0.114154E-03 + ---------------------------------------------------------------- + Total forces( 375) : -0.104486E-03 -0.480236E-04 0.369177E-03 + atom # 376 + Hellmann-Feynman : -0.115297E-03 0.930344E-01 -0.144111E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450915E-07 0.535110E-03 0.588309E-02 + Hartree pot. SCF incomplete : 0.221025E-07 0.238663E-07 -0.403398E-05 + Pulay + GGA : 0.525843E-04 -0.927177E-01 0.144940E+02 + Van der Waals : 0.645154E-04 -0.282156E-03 -0.885411E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.187024E-05 0.569713E-03 0.233516E-03 + atom # 377 + Hellmann-Feynman : -0.787808E-05 -0.207546E-03 0.334618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151283E-06 0.307987E-05 0.208381E-02 + Hartree pot. SCF incomplete : -0.367112E-08 0.506856E-05 -0.117877E-05 + Pulay + GGA : 0.548603E-05 0.191604E-03 -0.339637E+00 + Van der Waals : 0.168185E-05 0.128210E-04 0.276239E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.865146E-06 0.502814E-05 -0.174154E-03 + atom # 378 + Hellmann-Feynman : 0.103950E-01 0.566728E-02 -0.179675E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205609E-03 0.135240E-03 -0.654372E-02 + Hartree pot. SCF incomplete : -0.104183E-04 -0.551661E-05 0.146139E-04 + Pulay + GGA : -0.105902E-01 -0.584087E-02 0.186191E+01 + Van der Waals : -0.204637E-03 -0.597962E-04 -0.580611E-01 + ---------------------------------------------------------------- + Total forces( 378) : -0.204735E-03 -0.103659E-03 0.566879E-03 + atom # 379 + Hellmann-Feynman : -0.589818E-01 -0.600124E-01 0.190785E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646691E-04 0.350587E-03 0.523105E-02 + Hartree pot. SCF incomplete : 0.114779E-06 0.546179E-06 0.181115E-05 + Pulay + GGA : 0.571904E-01 0.566556E-01 -0.191804E+01 + Van der Waals : 0.547340E-04 -0.207346E-04 0.585824E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.180123E-02 -0.302637E-02 0.536264E-01 + atom # 380 + Hellmann-Feynman : -0.228282E-04 -0.925736E-01 0.144445E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214374E-07 0.452172E-03 -0.226894E-02 + Hartree pot. SCF incomplete : -0.150019E-08 -0.251017E-06 -0.384208E-05 + Pulay + GGA : 0.226309E-04 0.879872E-01 -0.145058E+02 + Van der Waals : -0.359590E-04 -0.251316E-04 0.884688E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.361364E-04 -0.415958E-02 0.249532E-01 + atom # 381 + Hellmann-Feynman : -0.571294E-01 0.302344E-01 -0.188477E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118335E-04 -0.428403E-05 -0.831092E-04 + Hartree pot. SCF incomplete : -0.758020E-05 0.244385E-05 -0.327471E-05 + Pulay + GGA : 0.571439E-01 -0.301543E-01 0.188440E+00 + Van der Waals : 0.255697E-05 0.239357E-04 0.278441E-03 + ---------------------------------------------------------------- + Total forces( 381) : 0.213152E-04 0.102211E-03 0.155281E-03 + atom # 382 + Hellmann-Feynman : -0.521502E-01 -0.209761E-01 -0.240208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818032E-05 0.181793E-04 -0.151038E-02 + Hartree pot. SCF incomplete : -0.118422E-05 0.579298E-06 -0.297389E-05 + Pulay + GGA : 0.499957E-01 0.194344E-01 0.210014E+00 + Van der Waals : -0.281322E-05 0.813731E-05 -0.330378E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.216668E-02 -0.151479E-02 -0.350119E-01 + atom # 383 + Hellmann-Feynman : -0.200929E-04 0.359992E-01 -0.649224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718451E-08 0.120276E-04 -0.368021E-04 + Hartree pot. SCF incomplete : -0.264407E-08 -0.601691E-06 0.842030E-05 + Pulay + GGA : 0.186263E-04 -0.352722E-01 0.609525E+00 + Van der Waals : -0.254316E-06 -0.123145E-04 -0.484859E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.173076E-05 0.726091E-03 -0.402124E-01 + atom # 384 + Hellmann-Feynman : -0.468850E-01 0.207694E-01 0.433884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.791027E-05 0.260505E-05 0.117581E-03 + Hartree pot. SCF incomplete : 0.536582E-05 -0.323572E-05 -0.997332E-05 + Pulay + GGA : 0.468797E-01 -0.209913E-01 -0.433057E+00 + Van der Waals : 0.252511E-04 0.196170E-04 -0.377356E-03 + ---------------------------------------------------------------- + Total forces( 384) : 0.331780E-04 -0.202880E-03 0.557396E-03 + atom # 385 + Hellmann-Feynman : -0.370982E-01 0.211081E-01 0.466445E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.724496E-05 0.149647E-04 0.186271E-03 + Hartree pot. SCF incomplete : -0.559583E-04 0.972028E-07 0.212286E-05 + Pulay + GGA : 0.371608E-01 -0.210939E-01 -0.466265E+00 + Van der Waals : 0.200216E-04 0.171841E-04 -0.244442E-03 + ---------------------------------------------------------------- + Total forces( 385) : 0.194304E-04 0.463939E-04 0.124205E-03 + atom # 386 + Hellmann-Feynman : -0.232534E-04 -0.101563E-01 -0.391132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125657E-07 0.188614E-04 -0.109672E-03 + Hartree pot. SCF incomplete : -0.748353E-08 -0.146295E-05 -0.103773E-04 + Pulay + GGA : 0.235243E-04 0.100209E-01 0.391220E+00 + Van der Waals : -0.336624E-07 0.418906E-04 0.339308E-03 + ---------------------------------------------------------------- + Total forces( 386) : 0.217128E-06 -0.760636E-04 0.307623E-03 + atom # 387 + Hellmann-Feynman : 0.271151E-01 0.697426E-01 0.765655E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241865E-04 -0.673961E-05 0.246835E-03 + Hartree pot. SCF incomplete : 0.111730E-04 0.480873E-05 -0.528475E-05 + Pulay + GGA : -0.269951E-01 -0.696148E-01 -0.765325E+00 + Van der Waals : -0.150566E-04 -0.165131E-05 0.326309E-03 + ---------------------------------------------------------------- + Total forces( 387) : 0.919579E-04 0.124198E-03 0.898279E-03 + atom # 388 + Hellmann-Feynman : -0.252464E-01 0.101362E-01 -0.418919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126777E-04 0.492433E-05 -0.232159E-03 + Hartree pot. SCF incomplete : 0.383128E-06 0.327600E-07 0.246168E-05 + Pulay + GGA : 0.252871E-01 -0.102865E-01 0.419608E+00 + Van der Waals : -0.175540E-05 0.844589E-05 0.180369E-03 + ---------------------------------------------------------------- + Total forces( 388) : 0.520145E-04 -0.136908E-03 0.639249E-03 + atom # 389 + Hellmann-Feynman : -0.916056E-06 0.426523E-01 0.132270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487581E-09 0.119857E-04 -0.193941E-03 + Hartree pot. SCF incomplete : -0.277571E-07 -0.150010E-05 0.126344E-05 + Pulay + GGA : 0.181831E-05 -0.426641E-01 -0.131297E+00 + Van der Waals : 0.538098E-06 -0.971019E-04 0.112610E-03 + ---------------------------------------------------------------- + Total forces( 389) : 0.141309E-05 -0.984714E-04 0.893340E-03 + atom # 390 + Hellmann-Feynman : 0.715283E-02 0.137596E+00 -0.142056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136660E-02 0.977037E-03 0.915666E-02 + Hartree pot. SCF incomplete : -0.554690E-05 -0.110211E-05 -0.736630E-05 + Pulay + GGA : -0.596288E-02 -0.137708E+00 0.142842E+02 + Van der Waals : 0.263269E-03 0.632293E-03 -0.877710E-01 + ---------------------------------------------------------------- + Total forces( 390) : 0.810775E-04 0.149603E-02 0.457977E-04 + atom # 391 + Hellmann-Feynman : -0.208561E-02 0.704291E-01 0.247990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.402486E-04 0.262663E-04 0.204250E-02 + Hartree pot. SCF incomplete : 0.104435E-04 0.304272E-06 -0.191912E-05 + Pulay + GGA : 0.233138E-02 -0.701511E-01 -0.252086E+00 + Van der Waals : 0.276047E-04 -0.180081E-03 0.278039E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.324067E-03 0.124485E-03 0.725007E-03 + atom # 392 + Hellmann-Feynman : 0.958334E-04 0.456889E-01 -0.184066E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.472415E-06 0.136118E-02 -0.746606E-02 + Hartree pot. SCF incomplete : 0.118416E-06 -0.262736E-05 0.425868E-05 + Pulay + GGA : -0.664759E-04 -0.461418E-01 0.190757E+01 + Van der Waals : -0.319013E-04 -0.228895E-03 -0.582750E-01 + ---------------------------------------------------------------- + Total forces( 392) : -0.195296E-05 0.676791E-03 0.117756E-02 + atom # 393 + Hellmann-Feynman : -0.453200E-01 -0.144034E+00 0.197846E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.905713E-04 0.252106E-03 0.488725E-02 + Hartree pot. SCF incomplete : 0.160662E-06 0.437065E-06 0.102504E-05 + Pulay + GGA : 0.430915E-01 0.137932E+00 -0.198768E+01 + Van der Waals : 0.522092E-04 -0.177586E-04 0.585358E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.208560E-02 -0.586701E-02 0.542054E-01 + atom # 394 + Hellmann-Feynman : -0.938186E-01 -0.118623E+00 0.144462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213174E-03 0.646932E-03 -0.120858E-02 + Hartree pot. SCF incomplete : 0.289220E-06 -0.620060E-06 -0.523105E-05 + Pulay + GGA : 0.899758E-01 0.112891E+00 -0.145080E+02 + Van der Waals : -0.621236E-04 -0.396194E-04 0.885229E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.369148E-02 -0.512522E-02 0.255448E-01 + atom # 395 + Hellmann-Feynman : 0.567577E-01 -0.512163E-01 -0.939648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238065E-04 0.201686E-05 -0.824093E-04 + Hartree pot. SCF incomplete : 0.133673E-05 -0.379511E-05 0.130571E-05 + Pulay + GGA : -0.567104E-01 0.512537E-01 0.940669E-01 + Van der Waals : -0.206476E-04 0.307721E-04 0.192208E-03 + ---------------------------------------------------------------- + Total forces( 395) : 0.419557E-05 0.663275E-04 0.213147E-03 + atom # 396 + Hellmann-Feynman : -0.295369E-01 -0.475688E-01 -0.209077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186444E-05 -0.299696E-04 -0.152215E-02 + Hartree pot. SCF incomplete : 0.231237E-06 0.122053E-05 -0.185453E-05 + Pulay + GGA : 0.291813E-01 0.457382E-01 0.178771E+00 + Van der Waals : -0.624651E-05 -0.319877E-05 -0.329228E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.359823E-03 -0.186252E-02 -0.351229E-01 + atom # 397 + Hellmann-Feynman : -0.388775E-01 -0.393963E-01 -0.650634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246953E-05 -0.267516E-04 -0.352613E-04 + Hartree pot. SCF incomplete : 0.591198E-06 -0.630110E-05 0.136614E-04 + Pulay + GGA : 0.373673E-01 0.382457E-01 0.611923E+00 + Van der Waals : -0.336392E-05 0.882476E-05 -0.478501E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.151538E-02 -0.117483E-02 -0.392114E-01 + atom # 398 + Hellmann-Feynman : 0.885238E-01 -0.194380E-01 0.497305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466041E-05 0.309171E-05 0.109270E-03 + Hartree pot. SCF incomplete : -0.151029E-05 0.237386E-06 0.802855E-06 + Pulay + GGA : -0.884516E-01 0.193270E-01 -0.496449E+00 + Van der Waals : -0.594574E-04 0.195955E-04 -0.421034E-03 + ---------------------------------------------------------------- + Total forces( 398) : 0.658798E-05 -0.881110E-04 0.545583E-03 + atom # 399 + Hellmann-Feynman : -0.106192E-02 0.153211E-01 0.448692E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156989E-04 0.500103E-05 0.171072E-03 + Hartree pot. SCF incomplete : 0.586124E-05 -0.219566E-05 -0.345075E-06 + Pulay + GGA : 0.107225E-02 -0.151853E-01 -0.448228E+00 + Van der Waals : -0.450394E-04 0.354915E-04 -0.152854E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.131499E-04 0.174094E-03 0.482064E-03 + atom # 400 + Hellmann-Feynman : -0.496796E-01 0.489339E-01 -0.485288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133733E-04 0.794217E-06 -0.121374E-03 + Hartree pot. SCF incomplete : 0.186476E-05 0.113237E-04 0.728680E-05 + Pulay + GGA : 0.496875E-01 -0.489584E-01 0.485656E+00 + Van der Waals : 0.365108E-04 -0.129092E-04 0.402434E-03 + ---------------------------------------------------------------- + Total forces( 400) : 0.596253E-04 -0.253304E-04 0.655754E-03 + atom # 401 + Hellmann-Feynman : -0.715171E-01 0.664762E-01 0.789469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107851E-04 0.164893E-04 0.344396E-03 + Hartree pot. SCF incomplete : -0.117883E-05 -0.372165E-05 0.346263E-05 + Pulay + GGA : 0.700719E-01 -0.675149E-01 -0.792499E+00 + Van der Waals : 0.932829E-04 0.820217E-04 0.463264E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.134234E-02 -0.943866E-03 -0.221913E-02 + atom # 402 + Hellmann-Feynman : -0.451626E-01 -0.363910E-01 -0.487839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.520870E-05 0.590818E-05 -0.228538E-03 + Hartree pot. SCF incomplete : -0.580062E-06 0.239142E-05 0.128733E-05 + Pulay + GGA : 0.450817E-01 0.360021E-01 0.488112E+00 + Van der Waals : -0.417953E-05 0.109769E-03 0.233571E-03 + ---------------------------------------------------------------- + Total forces( 402) : -0.804455E-04 -0.270790E-03 0.279103E-03 + atom # 403 + Hellmann-Feynman : -0.242661E-01 0.230275E-01 0.175044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.562568E-05 -0.112901E-04 -0.175311E-03 + Hartree pot. SCF incomplete : -0.258613E-05 0.644981E-06 -0.728609E-06 + Pulay + GGA : 0.239942E-01 -0.237185E-01 -0.175463E+00 + Van der Waals : -0.183084E-04 0.622386E-04 0.177164E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.298483E-03 -0.639431E-03 -0.417286E-03 + atom # 404 + Hellmann-Feynman : 0.230163E+00 0.360000E+00 -0.145755E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360539E-03 0.213311E-02 0.450416E-02 + Hartree pot. SCF incomplete : 0.569767E-06 0.373597E-07 -0.431873E-06 + Pulay + GGA : -0.234574E+00 -0.366655E+00 0.146515E+02 + Van der Waals : 0.470041E-02 0.580356E-02 -0.828878E-01 + ---------------------------------------------------------------- + Total forces( 404) : -0.704136E-04 0.128248E-02 -0.235597E-02 + atom # 405 + Hellmann-Feynman : 0.106546E+00 0.173314E+00 0.271275E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183998E-05 -0.241074E-04 0.185041E-02 + Hartree pot. SCF incomplete : -0.408084E-05 -0.121736E-05 -0.279258E-05 + Pulay + GGA : -0.106617E+00 -0.173241E+00 -0.275301E+00 + Van der Waals : -0.207357E-03 -0.197031E-03 0.253029E-02 + ---------------------------------------------------------------- + Total forces( 405) : -0.280547E-03 -0.149190E-03 0.351948E-03 + atom # 406 + Hellmann-Feynman : 0.949027E-01 0.229126E+00 -0.198382E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136305E-02 0.156234E-02 -0.845943E-02 + Hartree pot. SCF incomplete : -0.552805E-05 -0.336888E-05 0.525835E-05 + Pulay + GGA : -0.935581E-01 -0.230097E+00 0.204859E+01 + Van der Waals : -0.245891E-03 0.467609E-03 -0.572683E-01 + ---------------------------------------------------------------- + Total forces( 406) : -0.269879E-03 0.105617E-02 -0.955465E-03 + atom # 407 + Hellmann-Feynman : -0.147602E+00 0.329540E-01 0.197833E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280224E-03 -0.761637E-04 0.488749E-02 + Hartree pot. SCF incomplete : 0.408193E-06 -0.395365E-06 0.514843E-06 + Pulay + GGA : 0.141204E+00 -0.318370E-01 -0.198755E+01 + Van der Waals : 0.498690E-04 -0.151223E-04 0.585330E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.606821E-02 0.102533E-02 0.542020E-01 + atom # 408 + Hellmann-Feynman : -0.103226E+00 -0.595340E-01 0.143999E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.589368E-03 0.299267E-03 -0.972269E-03 + Hartree pot. SCF incomplete : -0.103046E-05 -0.545722E-06 -0.686028E-05 + Pulay + GGA : 0.979242E-01 0.564652E-01 -0.144606E+02 + Van der Waals : -0.971846E-04 -0.103522E-04 0.885445E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.481041E-02 -0.278039E-02 0.268073E-01 + atom # 409 + Hellmann-Feynman : -0.159704E-01 0.746821E-01 -0.939046E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110039E-04 -0.203763E-04 -0.825281E-04 + Hartree pot. SCF incomplete : -0.814747E-06 0.292321E-05 -0.127614E-05 + Pulay + GGA : 0.160241E-01 -0.746597E-01 0.940087E-01 + Van der Waals : 0.165782E-04 -0.317417E-04 0.194173E-03 + ---------------------------------------------------------------- + Total forces( 409) : 0.584507E-04 -0.268000E-04 0.214454E-03 + atom # 410 + Hellmann-Feynman : -0.122437E+00 -0.707660E-01 -0.210150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.753388E-06 -0.245527E-06 -0.153939E-02 + Hartree pot. SCF incomplete : 0.135633E-05 0.294752E-07 0.845348E-06 + Pulay + GGA : 0.118691E+00 0.685612E-01 0.178539E+00 + Van der Waals : -0.775342E-05 -0.486015E-05 -0.328368E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.375366E-02 -0.220990E-02 -0.364339E-01 + atom # 411 + Hellmann-Feynman : -0.597304E-02 -0.350846E-02 -0.650021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163627E-04 -0.830898E-05 -0.362414E-04 + Hartree pot. SCF incomplete : -0.518737E-06 0.249193E-05 0.352814E-05 + Pulay + GGA : 0.499948E-02 0.292649E-02 0.608665E+00 + Van der Waals : -0.298591E-04 -0.171754E-04 -0.491213E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.102030E-02 -0.604967E-03 -0.418801E-01 + atom # 412 + Hellmann-Feynman : 0.274091E-01 0.864596E-01 0.497350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218187E-06 -0.537546E-05 0.108923E-03 + Hartree pot. SCF incomplete : -0.315256E-06 0.474288E-06 -0.746085E-06 + Pulay + GGA : -0.274768E-01 -0.863334E-01 -0.496491E+00 + Van der Waals : -0.141039E-04 -0.564066E-04 -0.421344E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.819618E-04 0.649315E-04 0.545109E-03 + atom # 413 + Hellmann-Feynman : 0.287871E-02 0.166563E-02 0.450735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321761E-05 0.223205E-05 0.199787E-03 + Hartree pot. SCF incomplete : 0.408037E-05 -0.755719E-05 0.106895E-05 + Pulay + GGA : -0.283948E-02 -0.162647E-02 -0.450001E+00 + Van der Waals : 0.339662E-04 0.223878E-04 -0.262570E-03 + ---------------------------------------------------------------- + Total forces( 413) : 0.804922E-04 0.562227E-04 0.672156E-03 + atom # 414 + Hellmann-Feynman : 0.404264E-01 0.234005E-01 -0.504267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717238E-05 0.436361E-05 -0.138988E-03 + Hartree pot. SCF incomplete : -0.172328E-05 0.194558E-05 0.347883E-06 + Pulay + GGA : -0.403387E-01 -0.233489E-01 0.504718E+00 + Van der Waals : 0.116488E-04 0.129835E-04 0.460422E-03 + ---------------------------------------------------------------- + Total forces( 414) : 0.104809E-03 0.708813E-04 0.773351E-03 + atom # 415 + Hellmann-Feynman : 0.217433E-01 -0.953526E-01 0.789579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185122E-04 0.144947E-05 0.342756E-03 + Hartree pot. SCF incomplete : -0.158904E-06 0.104512E-05 0.894575E-07 + Pulay + GGA : -0.233976E-01 0.946279E-01 -0.792615E+00 + Van der Waals : 0.124330E-03 0.594088E-04 0.466669E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.151160E-02 -0.662822E-03 -0.222620E-02 + atom # 416 + Hellmann-Feynman : -0.178156E-01 -0.102742E-01 -0.499967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842608E-05 0.445669E-05 -0.252477E-03 + Hartree pot. SCF incomplete : -0.351583E-06 -0.219794E-06 0.199568E-06 + Pulay + GGA : 0.173788E-01 0.100314E-01 0.499797E+00 + Van der Waals : 0.923260E-05 0.112292E-04 0.252046E-03 + ---------------------------------------------------------------- + Total forces( 416) : -0.419502E-03 -0.227344E-03 -0.169935E-03 + atom # 417 + Hellmann-Feynman : 0.546493E-01 0.316153E-01 0.811142E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120748E-04 0.670896E-05 -0.173154E-03 + Hartree pot. SCF incomplete : 0.486643E-06 0.230620E-05 -0.833865E-06 + Pulay + GGA : -0.556900E-01 -0.322042E-01 -0.828299E-01 + Van der Waals : -0.576547E-04 -0.236413E-04 0.199879E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.108578E-02 -0.603543E-03 -0.168979E-02 + atom # 418 + Hellmann-Feynman : 0.426778E+00 0.191074E-01 -0.145752E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160407E-02 -0.130521E-02 0.451782E-02 + Hartree pot. SCF incomplete : 0.127795E-05 0.992824E-06 0.129444E-05 + Pulay + GGA : -0.434658E+00 -0.195116E-01 0.146513E+02 + Van der Waals : 0.732547E-02 0.102794E-02 -0.829792E-01 + ---------------------------------------------------------------- + Total forces( 418) : 0.105083E-02 -0.680540E-03 -0.236878E-02 + atom # 419 + Hellmann-Feynman : 0.898046E-01 0.517830E-01 0.354878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.866679E-04 0.501821E-04 0.205949E-02 + Hartree pot. SCF incomplete : -0.564551E-06 -0.537323E-05 -0.242275E-05 + Pulay + GGA : -0.910720E-01 -0.525027E-01 -0.361471E+00 + Van der Waals : -0.207124E-03 -0.110630E-03 0.238925E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.138847E-02 -0.785509E-03 -0.214731E-02 + atom # 420 + Hellmann-Feynman : 0.782382E+00 0.451441E+00 -0.120799E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.793231E-04 -0.237177E-04 -0.474555E-02 + Hartree pot. SCF incomplete : -0.257421E-05 -0.199419E-05 0.471428E-05 + Pulay + GGA : -0.783739E+00 -0.452268E+00 0.126159E+01 + Van der Waals : 0.119432E-02 0.723528E-03 -0.539849E-01 + ---------------------------------------------------------------- + Total forces( 420) : -0.245280E-03 -0.129055E-03 -0.512763E-02 + atom # 421 + Hellmann-Feynman : -0.146047E+00 0.844175E-01 0.195096E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314230E-03 -0.200143E-03 0.486211E-02 + Hartree pot. SCF incomplete : 0.367894E-06 0.133761E-07 0.867193E-06 + Pulay + GGA : 0.139712E+00 -0.807610E-01 -0.196226E+01 + Van der Waals : 0.501164E-04 -0.290605E-04 0.584961E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.597031E-02 0.342729E-02 0.520637E-01 + atom # 422 + Hellmann-Feynman : -0.843632E-01 0.487130E-01 0.146167E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460666E-03 -0.306877E-03 0.545268E-03 + Hartree pot. SCF incomplete : 0.152727E-07 -0.208294E-06 -0.561876E-05 + Pulay + GGA : 0.806061E-01 -0.465472E-01 -0.146740E+02 + Van der Waals : -0.701941E-04 0.406669E-04 0.885923E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.336661E-02 0.189942E-02 0.318291E-01 + atom # 423 + Hellmann-Feynman : 0.447134E-02 -0.251308E-02 -0.711546E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271855E-04 0.163281E-04 -0.911793E-04 + Hartree pot. SCF incomplete : 0.237867E-05 -0.296593E-05 -0.133318E-05 + Pulay + GGA : -0.439270E-02 0.247015E-02 0.712301E-01 + Van der Waals : 0.405630E-04 -0.239552E-04 0.198680E-03 + ---------------------------------------------------------------- + Total forces( 423) : 0.943953E-04 -0.535183E-04 0.181645E-03 + atom # 424 + Hellmann-Feynman : -0.754647E-01 0.283870E-01 -0.186114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195429E-04 -0.621434E-05 -0.153860E-02 + Hartree pot. SCF incomplete : 0.644603E-06 -0.293002E-06 0.693885E-06 + Pulay + GGA : 0.720235E-01 -0.278047E-01 0.154409E+00 + Van der Waals : -0.401965E-05 -0.285940E-05 -0.327818E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.346413E-02 0.573004E-03 -0.365209E-01 + atom # 425 + Hellmann-Feynman : -0.792328E-01 0.456145E-01 -0.705859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.452326E-06 0.135945E-05 -0.454284E-04 + Hartree pot. SCF incomplete : -0.581099E-06 -0.396768E-06 0.516616E-05 + Pulay + GGA : 0.763628E-01 -0.439816E-01 0.662595E+00 + Van der Waals : -0.148141E-04 0.827356E-05 -0.490172E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.288578E-02 0.164219E-02 -0.437948E-01 + atom # 426 + Hellmann-Feynman : 0.804642E-01 -0.464832E-01 0.516379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977741E-05 0.578881E-05 0.120205E-03 + Hartree pot. SCF incomplete : -0.364750E-06 -0.224978E-06 -0.333581E-06 + Pulay + GGA : -0.806563E-01 0.465985E-01 -0.515401E+00 + Van der Waals : -0.462826E-04 0.323232E-04 -0.455313E-03 + ---------------------------------------------------------------- + Total forces( 426) : -0.248582E-03 0.153216E-03 0.642389E-03 + atom # 427 + Hellmann-Feynman : -0.292393E-01 0.191258E-01 0.494626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302307E-05 0.836255E-05 0.203157E-03 + Hartree pot. SCF incomplete : -0.113716E-05 0.347874E-05 0.244219E-06 + Pulay + GGA : 0.292800E-01 -0.190648E-01 -0.493927E+00 + Van der Waals : 0.488743E-04 -0.580456E-05 -0.197959E-03 + ---------------------------------------------------------------- + Total forces( 427) : 0.914974E-04 0.669915E-04 0.704845E-03 + atom # 428 + Hellmann-Feynman : -0.339320E-01 0.194683E-01 -0.526055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110085E-04 0.647577E-05 -0.147267E-03 + Hartree pot. SCF incomplete : -0.475684E-06 0.520398E-06 0.121614E-06 + Pulay + GGA : 0.339604E-01 -0.194854E-01 0.526796E+00 + Van der Waals : 0.345840E-04 -0.171352E-04 0.483157E-03 + ---------------------------------------------------------------- + Total forces( 428) : 0.515901E-04 -0.271762E-04 0.107745E-02 + atom # 429 + Hellmann-Feynman : -0.475147E-01 0.272733E-01 0.808106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.699417E-05 -0.460754E-05 0.265420E-03 + Hartree pot. SCF incomplete : 0.455811E-06 0.575158E-06 0.189055E-05 + Pulay + GGA : 0.467716E-01 -0.268406E-01 -0.811238E+00 + Van der Waals : 0.209291E-03 -0.117084E-03 0.366677E-03 + ---------------------------------------------------------------- + Total forces( 429) : -0.526370E-03 0.311545E-03 -0.249835E-02 + atom # 430 + Hellmann-Feynman : 0.588385E-01 -0.133840E-01 -0.512203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123574E-04 -0.195915E-04 -0.248124E-03 + Hartree pot. SCF incomplete : -0.883227E-06 -0.152646E-06 -0.123920E-06 + Pulay + GGA : -0.592432E-01 0.134524E-01 0.512198E+00 + Van der Waals : -0.322265E-04 0.180519E-04 0.280678E-03 + ---------------------------------------------------------------- + Total forces( 430) : -0.425495E-03 0.666557E-04 0.274926E-04 + atom # 431 + Hellmann-Feynman : -0.381157E-01 0.220279E-01 0.133269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254600E-04 -0.154960E-04 -0.159233E-03 + Hartree pot. SCF incomplete : -0.127297E-06 -0.373117E-06 0.121248E-05 + Pulay + GGA : 0.375547E-01 -0.216892E-01 -0.135068E+00 + Van der Waals : 0.522572E-04 -0.321647E-04 0.258521E-04 + ---------------------------------------------------------------- + Total forces( 431) : -0.483399E-03 0.290686E-03 -0.193125E-02 + atom # 432 + Hellmann-Feynman : 0.101070E+01 -0.583078E+00 -0.137164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.531892E-02 -0.302970E-02 0.579994E-02 + Hartree pot. SCF incomplete : 0.627036E-06 -0.144427E-05 0.798523E-06 + Pulay + GGA : -0.102621E+01 0.592006E+00 0.137864E+02 + Van der Waals : 0.980261E-02 -0.566350E-02 -0.795271E-01 + ---------------------------------------------------------------- + Total forces( 432) : -0.387372E-03 0.234095E-03 -0.367526E-02 + atom # 433 + Hellmann-Feynman : -0.274762E+00 -0.785799E-01 0.233557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105812E-03 -0.189394E-03 0.203456E-02 + Hartree pot. SCF incomplete : 0.279683E-05 0.319628E-06 -0.196268E-05 + Pulay + GGA : 0.273523E+00 0.781657E-01 -0.242870E+00 + Van der Waals : 0.488758E-03 0.472528E-04 0.275119E-02 + ---------------------------------------------------------------- + Total forces( 433) : -0.853516E-03 -0.556067E-03 -0.452895E-02 + atom # 434 + Hellmann-Feynman : 0.707487E-01 -0.410133E-01 -0.249562E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110216E-02 -0.628030E-03 -0.130881E-01 + Hartree pot. SCF incomplete : 0.142544E-06 -0.141478E-05 0.541294E-05 + Pulay + GGA : -0.743978E-01 0.431292E-01 0.254324E+01 + Van der Waals : 0.333872E-02 -0.191891E-02 -0.425222E-01 + ---------------------------------------------------------------- + Total forces( 434) : 0.791904E-03 -0.432444E-03 -0.798993E-02 + atom # 435 + Hellmann-Feynman : -0.227002E-01 0.812791E-01 0.190775E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352558E-03 -0.147791E-03 0.523109E-02 + Hartree pot. SCF incomplete : 0.331680E-06 -0.520977E-06 0.166417E-05 + Pulay + GGA : 0.206892E-01 -0.780518E-01 -0.191794E+01 + Van der Waals : 0.332373E-04 -0.363470E-04 0.585789E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.162487E-02 0.304263E-02 0.536221E-01 + atom # 436 + Hellmann-Feynman : -0.559793E-01 0.140673E+00 0.144461E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489447E-03 -0.568830E-03 -0.120860E-02 + Hartree pot. SCF incomplete : -0.512638E-06 0.488933E-07 -0.623183E-05 + Pulay + GGA : 0.529425E-01 -0.134481E+00 -0.145079E+02 + Van der Waals : -0.807348E-04 0.750044E-04 0.885248E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.262861E-02 0.569828E-02 0.255482E-01 + atom # 437 + Hellmann-Feynman : 0.546989E-01 0.342105E-01 -0.188631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104687E-04 -0.685092E-05 -0.831411E-04 + Hartree pot. SCF incomplete : -0.897609E-06 0.225919E-05 0.120373E-05 + Pulay + GGA : -0.546282E-01 -0.342596E-01 0.188588E+00 + Van der Waals : 0.185810E-04 -0.147564E-04 0.282667E-03 + ---------------------------------------------------------------- + Total forces( 437) : 0.779256E-04 -0.684701E-04 0.157991E-03 + atom # 438 + Hellmann-Feynman : -0.121704E-01 0.692785E-02 -0.160236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270522E-04 0.157342E-04 -0.152645E-02 + Hartree pot. SCF incomplete : 0.559171E-07 0.329459E-06 -0.287859E-07 + Pulay + GGA : 0.116547E-01 -0.667603E-02 0.132889E+00 + Van der Waals : -0.541302E-05 0.291087E-05 -0.328570E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.548087E-03 0.270790E-03 -0.321586E-01 + atom # 439 + Hellmann-Feynman : -0.147843E-01 0.533552E-01 -0.650540E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232527E-04 0.173275E-04 -0.358886E-04 + Hartree pot. SCF incomplete : 0.166814E-05 -0.172753E-05 0.341711E-05 + Pulay + GGA : 0.145507E-01 -0.514994E-01 0.611843E+00 + Van der Waals : 0.791350E-05 -0.111601E-05 -0.477676E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.247254E-03 0.187025E-02 -0.392071E-01 + atom # 440 + Hellmann-Feynman : 0.413226E-01 0.301878E-01 0.433862E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216580E-05 -0.820866E-05 0.117057E-03 + Hartree pot. SCF incomplete : 0.701088E-06 0.172423E-06 0.271304E-06 + Pulay + GGA : -0.415339E-01 -0.300605E-01 -0.433051E+00 + Van der Waals : 0.128087E-04 -0.347865E-04 -0.372305E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.200020E-03 0.844722E-04 0.556148E-03 + atom # 441 + Hellmann-Feynman : 0.315468E-01 -0.182928E-01 0.510336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116193E-04 -0.675546E-05 0.193469E-03 + Hartree pot. SCF incomplete : -0.364314E-05 0.750893E-05 0.259116E-06 + Pulay + GGA : -0.314934E-01 0.182614E-01 -0.509810E+00 + Van der Waals : 0.497309E-04 -0.264147E-04 -0.248315E-03 + ---------------------------------------------------------------- + Total forces( 441) : 0.111106E-03 -0.570661E-04 0.471254E-03 + atom # 442 + Hellmann-Feynman : 0.671076E-01 0.183432E-01 -0.485212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.627598E-05 -0.125445E-04 -0.122012E-03 + Hartree pot. SCF incomplete : 0.156147E-06 -0.539626E-06 -0.402216E-06 + Pulay + GGA : -0.671369E-01 -0.183285E-01 0.485581E+00 + Van der Waals : -0.298190E-04 -0.264911E-04 0.404570E-03 + ---------------------------------------------------------------- + Total forces( 442) : -0.652894E-04 -0.248733E-04 0.650779E-03 + atom # 443 + Hellmann-Feynman : 0.468788E-01 -0.583713E-01 0.765659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.586206E-05 0.248510E-04 0.248625E-03 + Hartree pot. SCF incomplete : -0.207049E-06 -0.107431E-04 -0.643427E-05 + Pulay + GGA : -0.468520E-01 0.582323E-01 -0.765339E+00 + Van der Waals : 0.264411E-04 -0.183452E-05 0.328300E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.589323E-04 -0.126712E-03 0.890367E-03 + atom # 444 + Hellmann-Feynman : -0.100371E-01 0.570143E-02 -0.505294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114058E-04 0.598832E-05 -0.226167E-03 + Hartree pot. SCF incomplete : -0.456740E-06 -0.111347E-06 0.578887E-07 + Pulay + GGA : 0.964275E-02 -0.547393E-02 0.505674E+00 + Van der Waals : 0.830913E-04 -0.419846E-04 0.293537E-03 + ---------------------------------------------------------------- + Total forces( 444) : -0.323164E-03 0.191402E-03 0.446651E-03 + atom # 445 + Hellmann-Feynman : 0.319563E-01 0.947473E-02 0.175034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.797712E-05 0.108943E-04 -0.176713E-03 + Hartree pot. SCF incomplete : -0.178471E-06 0.138784E-05 0.146337E-05 + Pulay + GGA : -0.324282E-01 -0.888338E-02 -0.175449E+00 + Van der Waals : 0.589543E-04 -0.142750E-04 0.186671E-03 + ---------------------------------------------------------------- + Total forces( 445) : -0.421106E-03 0.589357E-03 -0.404013E-03 + atom # 446 + Hellmann-Feynman : 0.115390E+00 -0.750830E-01 -0.142052E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146614E-02 0.755306E-03 0.912611E-02 + Hartree pot. SCF incomplete : 0.418395E-06 0.461078E-05 -0.994327E-05 + Pulay + GGA : -0.116081E+00 0.740548E-01 0.142840E+02 + Van der Waals : 0.459164E-03 -0.510858E-03 -0.878308E-01 + ---------------------------------------------------------------- + Total forces( 446) : 0.123460E-02 -0.779108E-03 0.376932E-04 + atom # 447 + Hellmann-Feynman : 0.158624E+00 -0.917452E-01 0.216846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248343E-03 0.143782E-03 0.175108E-02 + Hartree pot. SCF incomplete : -0.635520E-06 0.549338E-05 -0.253455E-05 + Pulay + GGA : -0.157697E+00 0.912171E-01 -0.220635E+00 + Van der Waals : -0.658463E-04 0.423803E-04 0.262208E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.611872E-03 -0.336464E-03 0.581509E-03 + atom # 448 + Hellmann-Feynman : 0.151283E+00 -0.196746E+00 -0.198403E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200444E-02 0.396171E-03 -0.842519E-02 + Hartree pot. SCF incomplete : -0.207673E-05 0.461409E-05 0.512197E-05 + Pulay + GGA : -0.152718E+00 0.196142E+00 0.204871E+01 + Van der Waals : 0.474773E-03 -0.569666E-04 -0.572449E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.104194E-02 -0.260198E-03 -0.988243E-03 + atom # 449 + Hellmann-Feynman : 0.557801E-01 0.323886E-01 0.200878E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130508E-03 0.566984E-04 0.539770E-02 + Hartree pot. SCF incomplete : 0.149399E-06 -0.132586E-06 0.137521E-05 + Pulay + GGA : -0.537793E-01 -0.312373E-01 -0.201419E+01 + Van der Waals : 0.227302E-04 -0.321508E-04 0.586254E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.215414E-02 0.117564E-02 0.586127E-01 + atom # 450 + Hellmann-Feynman : -0.838106E-01 0.138416E+00 0.142157E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.204315E-03 -0.329201E-03 -0.271724E-02 + Hartree pot. SCF incomplete : -0.789948E-06 0.940196E-06 -0.334690E-05 + Pulay + GGA : 0.804770E-01 -0.134092E+00 -0.142870E+02 + Van der Waals : -0.491369E-04 0.512973E-04 0.884619E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.317917E-02 0.404649E-02 0.144749E-01 + atom # 451 + Hellmann-Feynman : 0.525776E-01 0.303350E-01 -0.174135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463481E-05 0.357368E-05 -0.696017E-04 + Hartree pot. SCF incomplete : -0.499022E-05 0.179791E-05 0.124408E-05 + Pulay + GGA : -0.524958E-01 -0.302903E-01 0.174041E+00 + Van der Waals : -0.263769E-04 -0.159153E-04 0.241997E-03 + ---------------------------------------------------------------- + Total forces( 451) : 0.550601E-04 0.341461E-04 0.797400E-04 + atom # 452 + Hellmann-Feynman : 0.778595E-02 0.557705E-01 -0.240029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195970E-04 -0.170063E-05 -0.151044E-02 + Hartree pot. SCF incomplete : 0.127366E-05 -0.120272E-05 -0.216618E-05 + Pulay + GGA : -0.801208E-02 -0.531951E-01 0.209839E+00 + Van der Waals : 0.840766E-05 -0.175241E-05 -0.330312E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.196857E-03 0.257077E-02 -0.350055E-01 + atom # 453 + Hellmann-Feynman : 0.276011E-01 0.160682E-01 -0.640930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100631E-05 0.288589E-05 -0.355364E-04 + Hartree pot. SCF incomplete : -0.377048E-05 0.304889E-05 0.124303E-04 + Pulay + GGA : -0.264999E-01 -0.155268E-01 0.604924E+00 + Van der Waals : 0.220915E-04 0.105669E-04 -0.479425E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.111855E-02 0.557852E-03 -0.365078E-01 + atom # 454 + Hellmann-Feynman : 0.540623E-01 0.312833E-01 0.417176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147381E-04 0.826854E-05 0.650604E-04 + Hartree pot. SCF incomplete : -0.133481E-05 0.153059E-06 -0.475780E-05 + Pulay + GGA : -0.541504E-01 -0.313173E-01 -0.416403E+00 + Van der Waals : -0.300909E-04 -0.211658E-04 -0.346341E-03 + ---------------------------------------------------------------- + Total forces( 454) : -0.104870E-03 -0.466916E-04 0.487319E-03 + atom # 455 + Hellmann-Feynman : 0.367773E-01 0.217154E-01 0.466405E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161398E-04 -0.768691E-06 0.186210E-03 + Hartree pot. SCF incomplete : -0.562906E-05 0.231114E-05 0.215952E-05 + Pulay + GGA : -0.367629E-01 -0.217157E-01 -0.466226E+00 + Van der Waals : 0.685364E-05 -0.321453E-04 -0.243358E-03 + ---------------------------------------------------------------- + Total forces( 455) : 0.317433E-04 -0.308849E-04 0.124510E-03 + atom # 456 + Hellmann-Feynman : 0.562617E-01 -0.349002E-01 -0.414871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.259263E-05 -0.953295E-06 -0.120118E-03 + Hartree pot. SCF incomplete : 0.118401E-04 -0.592778E-05 0.888987E-05 + Pulay + GGA : -0.563166E-01 0.349004E-01 0.414909E+00 + Van der Waals : -0.231074E-04 0.103976E-04 0.364507E-03 + ---------------------------------------------------------------- + Total forces( 456) : -0.635114E-04 0.369361E-05 0.291219E-03 + atom # 457 + Hellmann-Feynman : -0.224015E-02 -0.131382E-02 0.576700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.151512E-04 0.897727E-05 0.375280E-03 + Hartree pot. SCF incomplete : 0.370592E-05 0.186420E-06 0.213906E-05 + Pulay + GGA : 0.183441E-02 0.108981E-02 -0.576756E+00 + Van der Waals : -0.120397E-04 -0.895855E-05 0.310902E-03 + ---------------------------------------------------------------- + Total forces( 457) : -0.398919E-03 -0.223806E-03 0.631596E-03 + atom # 458 + Hellmann-Feynman : 0.212674E-01 0.167998E-01 -0.418968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149233E-05 -0.146634E-04 -0.231929E-03 + Hartree pot. SCF incomplete : -0.673599E-06 -0.247939E-05 0.924547E-06 + Pulay + GGA : -0.214382E-01 -0.167399E-01 0.419660E+00 + Van der Waals : 0.201019E-04 -0.632342E-05 0.182949E-03 + ---------------------------------------------------------------- + Total forces( 458) : -0.152818E-03 0.364167E-04 0.644188E-03 + atom # 459 + Hellmann-Feynman : 0.279030E-01 -0.152863E-01 0.215837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161498E-04 0.132011E-04 -0.156064E-03 + Hartree pot. SCF incomplete : 0.503918E-06 0.963285E-06 0.480077E-05 + Pulay + GGA : -0.281819E-01 0.151797E-01 -0.214772E+00 + Van der Waals : -0.326600E-04 0.198343E-04 -0.272393E-05 + ---------------------------------------------------------------- + Total forces( 459) : -0.294901E-03 -0.726497E-04 0.911042E-03 + atom # 460 + Hellmann-Feynman : 0.117057E+00 0.675747E-01 -0.142307E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222003E-03 0.169081E-03 0.632678E-02 + Hartree pot. SCF incomplete : 0.561504E-06 0.264849E-07 -0.572099E-05 + Pulay + GGA : -0.117363E+00 -0.677132E-01 0.143132E+02 + Van der Waals : 0.814095E-04 -0.114333E-04 -0.885990E-01 + ---------------------------------------------------------------- + Total forces( 460) : -0.168402E-05 0.192343E-04 0.166831E-03 + atom # 461 + Hellmann-Feynman : 0.621526E-01 -0.336437E-01 0.247935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.388577E-05 -0.470059E-04 0.204390E-02 + Hartree pot. SCF incomplete : 0.343395E-05 0.417964E-06 -0.192975E-05 + Pulay + GGA : -0.620774E-01 0.332875E-01 -0.252025E+00 + Van der Waals : -0.154117E-03 0.734369E-04 0.277453E-02 + ---------------------------------------------------------------- + Total forces( 461) : -0.716228E-04 -0.329266E-03 0.727295E-03 + atom # 462 + Hellmann-Feynman : -0.460048E-03 0.240204E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.851093E-03 0.365141E-03 -0.662345E-02 + Hartree pot. SCF incomplete : -0.216623E-06 0.332444E-06 0.697727E-05 + Pulay + GGA : -0.455930E-03 -0.251358E-01 0.196208E+01 + Van der Waals : -0.694119E-04 0.164034E-03 -0.581458E-01 + ---------------------------------------------------------------- + Total forces( 462) : -0.134513E-03 -0.585877E-03 0.134297E-02 + atom # 463 + Hellmann-Feynman : 0.589761E-01 -0.600158E-01 0.190784E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646267E-04 0.350642E-03 0.523099E-02 + Hartree pot. SCF incomplete : -0.120543E-06 0.554040E-06 0.176345E-05 + Pulay + GGA : -0.571838E-01 0.566593E-01 -0.191803E+01 + Van der Waals : 0.253905E-04 -0.209478E-04 0.585811E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.188219E-02 -0.302625E-02 0.536243E-01 + atom # 464 + Hellmann-Feynman : 0.778083E-01 -0.141602E+00 0.142160E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147328E-03 0.279939E-03 -0.271745E-02 + Hartree pot. SCF incomplete : 0.239416E-06 -0.866982E-06 -0.329995E-05 + Pulay + GGA : -0.757330E-01 0.136549E+00 -0.142872E+02 + Van der Waals : -0.165212E-04 -0.306708E-05 0.884614E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.191172E-02 -0.477688E-02 0.144870E-01 + atom # 465 + Hellmann-Feynman : 0.571149E-01 0.302365E-01 -0.188476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118334E-04 -0.428829E-05 -0.831101E-04 + Hartree pot. SCF incomplete : 0.746853E-05 0.251324E-05 -0.328776E-05 + Pulay + GGA : -0.571292E-01 -0.301561E-01 0.188439E+00 + Van der Waals : -0.288088E-05 0.239425E-04 0.278220E-03 + ---------------------------------------------------------------- + Total forces( 465) : -0.215457E-04 0.102554E-03 0.154507E-03 + atom # 466 + Hellmann-Feynman : 0.521452E-01 -0.209940E-01 -0.240207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.817124E-05 0.181825E-04 -0.151038E-02 + Hartree pot. SCF incomplete : 0.120809E-05 0.633969E-06 -0.299947E-05 + Pulay + GGA : -0.499933E-01 0.194525E-01 0.210013E+00 + Van der Waals : 0.298046E-05 0.812637E-05 -0.330412E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.216431E-02 -0.151448E-02 -0.350115E-01 + atom # 467 + Hellmann-Feynman : 0.276960E-01 0.159095E-01 -0.641067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107305E-05 -0.394639E-06 -0.354771E-04 + Hartree pot. SCF incomplete : -0.102901E-05 -0.454218E-06 0.875066E-05 + Pulay + GGA : -0.266548E-01 -0.152596E-01 0.605062E+00 + Van der Waals : 0.199562E-04 0.145583E-04 -0.480114E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.106113E-02 0.663676E-03 -0.365120E-01 + atom # 468 + Hellmann-Feynman : 0.468784E-01 0.207485E-01 0.433884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.792281E-05 0.260559E-05 0.117577E-03 + Hartree pot. SCF incomplete : -0.548636E-05 -0.325193E-05 -0.995121E-05 + Pulay + GGA : -0.468730E-01 -0.209701E-01 -0.433055E+00 + Van der Waals : -0.256508E-04 0.196140E-04 -0.376786E-03 + ---------------------------------------------------------------- + Total forces( 468) : -0.336852E-04 -0.202643E-03 0.559397E-03 + atom # 469 + Hellmann-Feynman : 0.371077E-01 0.210971E-01 0.466414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722908E-05 0.149608E-04 0.186258E-03 + Hartree pot. SCF incomplete : 0.560072E-04 0.602768E-07 0.201166E-05 + Pulay + GGA : -0.371680E-01 -0.210834E-01 -0.466233E+00 + Van der Waals : -0.206680E-04 0.169105E-04 -0.244557E-03 + ---------------------------------------------------------------- + Total forces( 469) : -0.177327E-04 0.456963E-04 0.124993E-03 + atom # 470 + Hellmann-Feynman : -0.212919E-02 0.662644E-01 -0.414921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.778636E-06 0.259557E-05 -0.119473E-03 + Hartree pot. SCF incomplete : -0.509915E-05 -0.170428E-05 -0.114021E-05 + Pulay + GGA : 0.209909E-02 -0.662802E-01 0.414977E+00 + Van der Waals : 0.166390E-05 -0.291231E-04 0.362545E-03 + ---------------------------------------------------------------- + Total forces( 470) : -0.327558E-04 -0.439672E-04 0.297509E-03 + atom # 471 + Hellmann-Feynman : -0.270941E-01 0.697487E-01 0.765659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241901E-04 -0.673985E-05 0.246809E-03 + Hartree pot. SCF incomplete : -0.112149E-04 0.479769E-05 -0.542788E-05 + Pulay + GGA : 0.269768E-01 -0.696202E-01 -0.765328E+00 + Van der Waals : 0.158733E-04 -0.157613E-05 0.326662E-03 + ---------------------------------------------------------------- + Total forces( 471) : -0.884106E-04 0.124962E-03 0.898975E-03 + atom # 472 + Hellmann-Feynman : 0.252272E-01 0.101289E-01 -0.418908E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126712E-04 0.491922E-05 -0.232146E-03 + Hartree pot. SCF incomplete : -0.404508E-06 -0.226465E-09 0.251805E-05 + Pulay + GGA : -0.252672E-01 -0.102795E-01 0.419597E+00 + Van der Waals : 0.226727E-05 0.904052E-05 0.180906E-03 + ---------------------------------------------------------------- + Total forces( 472) : -0.508263E-04 -0.136634E-03 0.639848E-03 + atom # 473 + Hellmann-Feynman : 0.669778E-03 0.318112E-01 0.215883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201484E-04 0.573836E-05 -0.156486E-03 + Hartree pot. SCF incomplete : 0.160196E-05 -0.247015E-06 0.392735E-05 + Pulay + GGA : -0.913363E-03 -0.319739E-01 -0.214823E+00 + Van der Waals : 0.393007E-05 -0.526597E-04 -0.190013E-05 + ---------------------------------------------------------------- + Total forces( 473) : -0.217905E-03 -0.209799E-03 0.905034E-03 + atom # 474 + Hellmann-Feynman : -0.739207E-02 0.137447E+00 -0.142056E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136626E-02 0.975166E-03 0.915626E-02 + Hartree pot. SCF incomplete : 0.563034E-05 -0.113603E-05 -0.747777E-05 + Pulay + GGA : 0.610290E-02 -0.137521E+00 0.142843E+02 + Van der Waals : -0.162344E-03 0.596466E-03 -0.878058E-01 + ---------------------------------------------------------------- + Total forces( 474) : -0.796306E-04 0.149647E-02 0.471423E-04 + atom # 475 + Hellmann-Feynman : 0.206955E-02 0.704271E-01 0.248024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405367E-04 0.262921E-04 0.204244E-02 + Hartree pot. SCF incomplete : -0.104456E-04 0.120206E-06 -0.190229E-05 + Pulay + GGA : -0.231753E-02 -0.701480E-01 -0.252123E+00 + Van der Waals : -0.249179E-04 -0.180169E-03 0.278306E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.323883E-03 0.125341E-03 0.724304E-03 + atom # 476 + Hellmann-Feynman : 0.207343E-01 -0.127855E-01 -0.189604E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.724855E-03 0.574800E-03 -0.661895E-02 + Hartree pot. SCF incomplete : 0.333015E-05 -0.197556E-06 0.664402E-05 + Pulay + GGA : -0.221142E-01 0.124684E-01 0.196214E+01 + Van der Waals : 0.548314E-04 -0.530949E-04 -0.581494E-01 + ---------------------------------------------------------------- + Total forces( 476) : -0.596888E-03 0.204443E-03 0.134471E-02 + atom # 477 + Hellmann-Feynman : 0.966882E-06 -0.168453E+00 0.195116E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162217E-07 0.343333E-03 0.486186E-02 + Hartree pot. SCF incomplete : 0.162450E-07 0.565519E-06 0.173286E-05 + Pulay + GGA : -0.585933E-06 0.161138E+00 -0.196245E+01 + Van der Waals : 0.397686E-04 -0.103193E-04 0.584992E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.401821E-04 -0.698204E-02 0.520720E-01 + atom # 478 + Hellmann-Feynman : 0.937635E-01 -0.118630E+00 0.144462E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213131E-03 0.646926E-03 -0.120856E-02 + Hartree pot. SCF incomplete : -0.295070E-06 -0.614639E-06 -0.519897E-05 + Pulay + GGA : -0.899216E-01 0.112897E+00 -0.145080E+02 + Van der Waals : -0.118268E-04 -0.404866E-04 0.885238E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.361666E-02 -0.512650E-02 0.255459E-01 + atom # 479 + Hellmann-Feynman : 0.173964E-04 0.527902E-02 -0.712869E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195318E-08 -0.304049E-04 -0.912095E-04 + Hartree pot. SCF incomplete : -0.123733E-07 -0.282793E-05 0.189254E-05 + Pulay + GGA : -0.176755E-04 -0.517984E-02 0.713640E-01 + Van der Waals : -0.400850E-07 0.479974E-04 0.191941E-03 + ---------------------------------------------------------------- + Total forces( 479) : -0.329639E-06 0.113941E-03 0.179795E-03 + atom # 480 + Hellmann-Feynman : -0.591268E-05 -0.139929E-01 -0.160384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124679E-09 -0.310144E-04 -0.152635E-02 + Hartree pot. SCF incomplete : 0.382667E-07 0.272483E-05 -0.448952E-05 + Pulay + GGA : 0.580546E-05 0.133545E-01 0.133036E+00 + Van der Waals : 0.588981E-07 -0.447152E-05 -0.328602E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.993351E-08 -0.671161E-03 -0.321652E-01 + atom # 481 + Hellmann-Feynman : 0.388535E-01 -0.393893E-01 -0.650622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246142E-05 -0.267495E-04 -0.352618E-04 + Hartree pot. SCF incomplete : -0.677472E-06 -0.635017E-05 0.136432E-04 + Pulay + GGA : -0.373452E-01 0.382385E-01 0.611910E+00 + Van der Waals : 0.292433E-05 0.884393E-05 -0.478537E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.151307E-02 -0.117504E-02 -0.392116E-01 + atom # 482 + Hellmann-Feynman : -0.116350E-05 0.929956E-01 0.516417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338120E-08 -0.109834E-04 0.120763E-03 + Hartree pot. SCF incomplete : -0.881628E-08 -0.322881E-05 -0.165670E-05 + Pulay + GGA : 0.986781E-06 -0.932014E-01 -0.515436E+00 + Van der Waals : -0.375127E-06 -0.511111E-04 -0.455694E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.564045E-06 -0.271066E-03 0.644338E-03 + atom # 483 + Hellmann-Feynman : -0.115082E-04 0.365381E-01 0.510205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126374E-07 0.140160E-04 0.193463E-03 + Hartree pot. SCF incomplete : 0.874146E-07 -0.969884E-05 0.379587E-05 + Pulay + GGA : 0.117457E-04 -0.364650E-01 -0.509680E+00 + Van der Waals : -0.409281E-06 0.541397E-04 -0.254308E-03 + ---------------------------------------------------------------- + Total forces( 483) : -0.970087E-07 0.131624E-03 0.467700E-03 + atom # 484 + Hellmann-Feynman : 0.496479E-01 0.489534E-01 -0.485260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133790E-04 0.810625E-06 -0.121387E-03 + Hartree pot. SCF incomplete : -0.183676E-05 0.113551E-04 0.728128E-05 + Pulay + GGA : -0.496563E-01 -0.489787E-01 0.485628E+00 + Van der Waals : -0.351121E-04 -0.129826E-04 0.402497E-03 + ---------------------------------------------------------------- + Total forces( 484) : -0.586936E-04 -0.260326E-04 0.655901E-03 + atom # 485 + Hellmann-Feynman : -0.318088E-05 -0.547456E-01 0.808029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291400E-07 0.125594E-04 0.266242E-03 + Hartree pot. SCF incomplete : 0.518127E-07 -0.577870E-06 0.311426E-05 + Pulay + GGA : 0.263814E-05 0.539093E-01 -0.811133E+00 + Van der Waals : 0.885489E-06 0.245223E-03 0.345604E-03 + ---------------------------------------------------------------- + Total forces( 485) : 0.423711E-06 -0.579087E-03 -0.248898E-02 + atom # 486 + Hellmann-Feynman : -0.177309E-04 -0.115173E-01 -0.505330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111331E-08 -0.126602E-04 -0.225973E-03 + Hartree pot. SCF incomplete : 0.248277E-07 0.188502E-05 0.556140E-05 + Pulay + GGA : 0.172618E-04 0.110792E-01 0.505693E+00 + Van der Waals : 0.660814E-06 0.897783E-04 0.290550E-03 + ---------------------------------------------------------------- + Total forces( 486) : 0.217706E-06 -0.359160E-03 0.432628E-03 + atom # 487 + Hellmann-Feynman : 0.242559E-01 0.230525E-01 0.175036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.562802E-05 -0.112861E-04 -0.175305E-03 + Hartree pot. SCF incomplete : 0.257086E-05 0.683226E-06 -0.576710E-06 + Pulay + GGA : -0.239829E-01 -0.237433E-01 -0.175453E+00 + Van der Waals : 0.185085E-04 0.617593E-04 0.176997E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.299700E-03 -0.639575E-03 -0.415877E-03 + atom # 488 + Hellmann-Feynman : -0.377707E-03 0.116753E+01 -0.137149E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.411864E-05 0.626938E-02 0.583281E-02 + Hartree pot. SCF incomplete : 0.673769E-07 0.171464E-05 0.337102E-05 + Pulay + GGA : 0.446033E-03 -0.118551E+01 0.137848E+02 + Van der Waals : -0.628088E-04 0.113003E-01 -0.793822E-01 + ---------------------------------------------------------------- + Total forces( 488) : 0.146636E-05 -0.409483E-03 -0.362960E-02 + atom # 489 + Hellmann-Feynman : 0.114182E-04 0.183235E+00 0.217176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.356195E-07 -0.286577E-03 0.175374E-02 + Hartree pot. SCF incomplete : 0.982554E-07 -0.554026E-05 -0.380686E-05 + Pulay + GGA : -0.133419E-04 -0.182105E+00 -0.220987E+00 + Van der Waals : 0.970511E-06 -0.112263E-03 0.266532E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.890512E-06 0.726099E-03 0.604848E-03 + atom # 490 + Hellmann-Feynman : -0.946552E-01 0.229129E+00 -0.198375E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136348E-02 0.156194E-02 -0.846013E-02 + Hartree pot. SCF incomplete : 0.541362E-05 -0.355684E-05 0.518529E-05 + Pulay + GGA : 0.933792E-01 -0.230099E+00 0.204852E+01 + Van der Waals : 0.173260E-03 0.465898E-03 -0.572717E-01 + ---------------------------------------------------------------- + Total forces( 490) : 0.266212E-03 0.105472E-02 -0.955439E-03 + atom # 491 + Hellmann-Feynman : -0.107567E+00 -0.619144E-01 0.196498E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102583E-03 0.402827E-04 0.459206E-02 + Hartree pot. SCF incomplete : 0.365569E-06 0.217796E-06 0.507588E-07 + Pulay + GGA : 0.105136E+00 0.605102E-01 -0.197570E+01 + Van der Waals : 0.633680E-04 -0.960054E-05 0.584613E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.226468E-02 -0.137338E-02 0.523339E-01 + atom # 492 + Hellmann-Feynman : -0.357629E-04 -0.973827E-01 0.146164E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.966695E-08 0.490887E-03 0.544866E-03 + Hartree pot. SCF incomplete : 0.208571E-07 -0.178129E-07 -0.548440E-05 + Pulay + GGA : 0.344678E-04 0.930356E-01 -0.146737E+02 + Van der Waals : -0.377080E-04 -0.137352E-04 0.885918E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.389725E-04 -0.386993E-02 0.318158E-01 + atom # 493 + Hellmann-Feynman : -0.137462E+00 -0.794336E-01 -0.343975E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308840E-04 -0.169629E-04 -0.123439E-03 + Hartree pot. SCF incomplete : -0.113168E-05 0.445745E-05 -0.270323E-05 + Pulay + GGA : 0.137429E+00 0.794085E-01 0.346131E-01 + Van der Waals : 0.110352E-03 0.657900E-04 0.246763E-03 + ---------------------------------------------------------------- + Total forces( 493) : 0.449651E-04 0.281435E-04 0.336222E-03 + atom # 494 + Hellmann-Feynman : -0.131595E-01 -0.796838E-01 -0.185961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152773E-04 -0.135866E-04 -0.153846E-02 + Hartree pot. SCF incomplete : 0.432621E-06 -0.239596E-07 0.251028E-06 + Pulay + GGA : 0.119753E-01 0.763470E-01 0.154263E+00 + Van der Waals : -0.417181E-05 -0.285961E-05 -0.327877E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.120318E-02 -0.335327E-02 -0.365155E-01 + atom # 495 + Hellmann-Feynman : -0.150351E-04 -0.914197E-01 -0.705922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121102E-08 0.694336E-06 -0.450438E-04 + Hartree pot. SCF incomplete : -0.111938E-07 0.371839E-05 0.269867E-06 + Pulay + GGA : 0.135050E-04 0.880906E-01 0.662659E+00 + Van der Waals : -0.195637E-06 -0.170774E-04 -0.491162E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.173820E-05 -0.334174E-02 -0.437992E-01 + atom # 496 + Hellmann-Feynman : -0.209282E-02 -0.116257E-02 0.536572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107148E-04 -0.588677E-05 0.109337E-03 + Hartree pot. SCF incomplete : -0.812873E-06 0.175611E-05 0.682269E-06 + Pulay + GGA : 0.204863E-02 0.113653E-02 -0.535358E+00 + Van der Waals : 0.186082E-04 0.156674E-04 -0.379881E-03 + ---------------------------------------------------------------- + Total forces( 496) : -0.371074E-04 -0.144953E-04 0.944083E-03 + atom # 497 + Hellmann-Feynman : 0.188747E-02 -0.348962E-01 0.494587E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.838854E-05 -0.647312E-06 0.203196E-03 + Hartree pot. SCF incomplete : 0.505866E-05 -0.106240E-04 0.571978E-06 + Pulay + GGA : -0.181662E-02 0.349183E-01 -0.493883E+00 + Van der Waals : 0.138905E-04 0.508619E-04 -0.200426E-03 + ---------------------------------------------------------------- + Total forces( 497) : 0.981957E-04 0.616966E-04 0.707418E-03 + atom # 498 + Hellmann-Feynman : -0.103352E-04 -0.389702E-01 -0.526091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175859E-08 -0.122680E-04 -0.147293E-03 + Hartree pot. SCF incomplete : 0.307287E-07 -0.266653E-05 -0.182013E-05 + Pulay + GGA : 0.901514E-05 0.390105E-01 0.526837E+00 + Van der Waals : -0.268796E-07 0.464082E-04 0.485529E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.131441E-05 0.717715E-04 0.108190E-02 + atom # 499 + Hellmann-Feynman : -0.177235E+00 -0.102379E+00 0.666865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119414E-05 0.294038E-05 0.355741E-03 + Hartree pot. SCF incomplete : 0.275956E-05 0.308883E-05 0.965461E-06 + Pulay + GGA : 0.176006E+00 0.101669E+00 -0.672447E+00 + Van der Waals : 0.140329E-03 0.102847E-03 0.161476E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.108482E-02 -0.601096E-03 -0.506328E-02 + atom # 500 + Hellmann-Feynman : 0.177791E-01 0.576013E-01 -0.512222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103208E-04 0.203922E-04 -0.247422E-03 + Hartree pot. SCF incomplete : -0.289585E-06 -0.616875E-06 0.637828E-06 + Pulay + GGA : -0.179285E-01 -0.579745E-01 0.512207E+00 + Van der Waals : -0.397415E-05 -0.267172E-04 0.280174E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.164073E-03 -0.380105E-03 0.183182E-04 + atom # 501 + Hellmann-Feynman : 0.610992E-05 -0.438435E-01 0.133250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.635822E-09 0.303615E-04 -0.157881E-03 + Hartree pot. SCF incomplete : 0.511830E-07 0.352341E-06 0.797747E-06 + Pulay + GGA : -0.662008E-05 0.432140E-01 -0.135049E+00 + Van der Waals : 0.332374E-06 0.756838E-04 0.179840E-04 + ---------------------------------------------------------------- + Total forces( 501) : -0.125968E-06 -0.523108E-03 -0.193763E-02 + atom # 502 + Hellmann-Feynman : 0.460422E+01 0.265818E+01 -0.529998E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106343E-01 -0.610875E-02 0.169804E-01 + Hartree pot. SCF incomplete : 0.159227E-05 0.120677E-05 -0.165013E-05 + Pulay + GGA : -0.460607E+01 -0.265912E+01 0.534645E+01 + Van der Waals : 0.262006E-03 0.139584E-04 -0.860669E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.122192E-01 -0.702833E-02 -0.226243E-01 + atom # 503 + Hellmann-Feynman : -0.205477E+00 -0.198703E+00 0.233487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216160E-03 0.713408E-05 0.203887E-02 + Hartree pot. SCF incomplete : -0.708068E-05 -0.749282E-05 -0.270970E-05 + Pulay + GGA : 0.204529E+00 0.197858E+00 -0.242783E+00 + Van der Waals : 0.249313E-03 0.413855E-03 0.275878E-02 + ---------------------------------------------------------------- + Total forces( 503) : -0.922644E-03 -0.431700E-03 -0.450154E-02 + atom # 504 + Hellmann-Feynman : 0.164375E-03 0.817454E-01 -0.249598E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107117E-05 0.134130E-02 -0.131187E-01 + Hartree pot. SCF incomplete : 0.148115E-07 0.404242E-05 0.566383E-05 + Pulay + GGA : -0.133576E-03 -0.860684E-01 0.254362E+01 + Van der Waals : -0.323163E-04 0.390668E-02 -0.425079E-01 + ---------------------------------------------------------------- + Total forces( 504) : -0.257277E-05 0.929013E-03 -0.797745E-02 + atom # 505 + Hellmann-Feynman : -0.746255E-03 0.906420E-03 -0.673380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388295E-05 0.540040E-04 0.796248E-02 + Hartree pot. SCF incomplete : -0.181229E-07 -0.196255E-06 -0.499645E-05 + Pulay + GGA : 0.740497E-03 -0.903786E-03 0.692138E+01 + Van der Waals : 0.610716E-05 0.898412E-05 -0.953482E-01 + ---------------------------------------------------------------- + Total forces( 505) : -0.355129E-05 0.654253E-04 0.100189E+00 + atom # 506 + Hellmann-Feynman : -0.340071E-03 -0.236827E-03 0.989713E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195899E-04 0.249298E-04 -0.527797E+00 + Hartree pot. SCF incomplete : 0.279405E-08 -0.952481E-07 0.624536E-05 + Pulay + GGA : 0.318679E-03 0.267107E-03 -0.936304E+01 + Van der Waals : 0.284813E-06 0.369010E-07 -0.139879E-01 + ---------------------------------------------------------------- + Total forces( 506) : -0.151501E-05 0.551516E-04 -0.769348E-02 + atom # 507 + Hellmann-Feynman : -0.223152E-04 -0.702745E-04 0.138035E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622777E-05 -0.366682E-04 -0.434967E-01 + Hartree pot. SCF incomplete : -0.549904E-08 -0.115922E-06 0.330510E-05 + Pulay + GGA : 0.242732E-04 0.122297E-03 -0.136730E+01 + Van der Waals : -0.974682E-07 -0.162786E-05 -0.283667E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.808283E-05 0.136101E-04 -0.588018E-01 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 94.525 s, Wall clock time: 94.507 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116957191E+08 eV + | Total energy corrected : -0.228525117004866E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525117052541E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.404893436466816E-06 -0.517375965275415E-04 0.332503927861708E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 0.184344657241229E-05 0.551231497105832E-04 0.943093004226999E-03 + | 7 -0.639627611716228E-06 0.694318299404563E-06 0.791992420617210E-03 + | 8 -0.522172857695156E-04 -0.268453187832453E-04 0.107858782003514E-02 + | 9 0.874357639886954E-06 0.125345894013397E-02 -0.506490132582433E-02 + | 10 -0.171179900694544E-06 0.115296360062229E-04 0.381546714931534E-04 + | 11 0.485011243397520E-03 0.291496932191622E-03 -0.193267922390637E-02 + | 12 -0.188218274982817E-05 0.140823400338688E-01 -0.226130125743694E-01 + | 13 -0.151517562691871E-05 0.816401518574832E-05 -0.849014896282235E-02 + | 14 -0.795147696315491E-03 -0.432067089987603E-03 -0.799296741920357E-02 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 0.519477958269139E-04 -0.324963350932023E-04 0.212409964886056E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.881794677860509E-04 0.599268970068739E-04 0.541214204492626E-03 + | 21 -0.162873038411588E-04 -0.105115708535682E-03 0.704203102684937E-03 + | 22 -0.234755235656398E-06 -0.108392350439548E-03 0.778721544288289E-03 + | 23 -0.172172499636751E-03 0.165591520079933E-02 -0.222792967448179E-02 + | 24 -0.264016478187071E-03 0.350227480254847E-03 0.270038381289522E-04 + | 25 0.135488297229976E-05 0.126393632514483E-02 -0.169417961662307E-02 + | 26 0.113423576462286E-02 -0.556011520723880E-03 -0.234854230323139E-02 + | 27 0.691411638119626E-04 0.103827053129944E-02 -0.450915434741169E-02 + | 28 -0.203230715765247E-06 0.308803963227837E-03 -0.514626495329668E-02 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 0.451680887683698E-04 -0.430750930433247E-05 0.159842245013842E-03 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.226790229843770E-03 0.396931464805925E-04 0.569942482913057E-03 + | 35 0.150512335961448E-03 -0.723311834370268E-04 0.483786523632045E-03 + | 36 0.189314677175691E-05 -0.106101074921778E-03 0.786652605146203E-03 + | 37 -0.496993138569612E-03 0.312191617166070E-03 0.493862584580448E-03 + | 38 -0.203886533546608E-03 0.220468084255527E-03 0.284001370114710E-03 + | 39 -0.233242492610406E-03 0.957433882488221E-03 -0.672476896642603E-03 + | 40 0.283827187218009E-03 -0.150438800306514E-03 -0.237548529558183E-03 + | 41 -0.339734284425817E-06 0.345591001084509E-03 0.328338445974428E-03 + | 42 0.402914378063849E-03 0.568789930218023E-03 -0.745446512379011E-03 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 0.160086037967548E-04 0.428141547194822E-04 0.163671951767797E-03 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 -0.926116138361145E-04 -0.201100982774136E-03 0.571303431376692E-03 + | 49 0.114297580075575E-03 0.736018759426288E-04 0.360737233505030E-03 + | 50 -0.645178678643847E-04 -0.260873052784666E-04 0.629255493840828E-03 + | 51 0.133056930987727E-04 -0.570092105721357E-03 0.505743824137720E-03 + | 52 -0.241090325069768E-03 -0.126657420197168E-03 0.923178380872374E-03 + | 53 -0.322127285887854E-03 -0.178310104685608E-03 0.393869158134351E-03 + | 54 -0.818505019908499E-05 0.352940710611328E-03 -0.238017873036385E-03 + | 55 -0.753674117788633E-03 -0.410916808376460E-03 0.117366068202092E-02 + | 56 -0.348392733779639E-03 -0.186102553400734E-03 0.206499845939519E-03 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 -0.507158636910548E-05 0.663025316771570E-04 0.213211417423959E-03 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 -0.589123647277328E-05 -0.889368630833662E-04 0.545053194022553E-03 + | 63 0.148121163948411E-04 0.174896580091318E-03 0.482427353745094E-03 + | 64 -0.966960481872647E-04 0.685239464364517E-04 0.784403979762123E-03 + | 65 0.134544988471198E-02 -0.944694757081085E-03 -0.221901085175365E-02 + | 66 0.815459671171166E-04 -0.271985926147577E-03 0.277277057355445E-03 + | 67 0.705925565479881E-03 -0.658028841346821E-03 -0.675900041171600E-03 + | 68 0.693397710195569E-04 0.128401112060155E-02 -0.235153697642714E-02 + | 69 0.281065528647761E-03 -0.150827111037729E-03 0.349133987052742E-03 + | 70 0.672035071228810E-03 0.784223263043970E-04 -0.739568099517530E-03 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 -0.453868488008452E-04 0.280309348270453E-04 0.336590977350979E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 0.374907621085586E-04 -0.130504450283051E-04 0.944653885704928E-03 + | 77 -0.989711041409629E-04 0.618185493594079E-04 0.706424465981186E-03 + | 78 -0.105224700531521E-03 0.697220153086387E-04 0.773332563504857E-03 + | 79 0.108653459509668E-02 -0.600999980746780E-03 -0.506532173328823E-02 + | 80 0.164452419091320E-03 -0.380913318696005E-03 0.195127458714064E-04 + | 81 0.108734442495845E-02 -0.603909895420129E-03 -0.168888932083032E-02 + | 82 0.122254355072617E-01 -0.703418876003225E-02 -0.226268422850430E-01 + | 83 0.920184476568646E-03 -0.432486155993767E-03 -0.450379609080769E-02 + | 84 0.248506372712499E-03 -0.129776237069494E-03 -0.513216927958896E-02 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 -0.946800445199865E-04 -0.533183719475979E-04 0.183000902114558E-03 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 0.243028423474630E-03 0.152688757413228E-03 0.640372305366869E-03 + | 91 -0.925665869250317E-04 0.677449283051589E-04 0.704360023453162E-03 + | 92 -0.314590306609909E-05 0.807895001173794E-04 0.650346123534226E-03 + | 93 0.529519721706243E-03 0.313865538055010E-03 -0.249614152296144E-02 + | 94 0.423691573246220E-03 0.654251332568296E-04 0.251937679405191E-04 + | 95 0.707110777660785E-03 0.780970708040969E-04 -0.403494735358563E-03 + | 96 0.386219590028997E-03 0.232257871288012E-03 -0.367378181429583E-02 + | 97 0.853694535058316E-03 -0.554123919501157E-03 -0.452766335950679E-02 + | 98 -0.763216204918386E-03 -0.718763221652000E-03 -0.990676399485801E-03 + | 99 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 100 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 101 -0.526959772371299E-04 -0.324042951494595E-04 0.212706584541693E-03 + | 102 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 103 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 104 0.885138039074892E-04 0.580022409343453E-04 0.539023918381643E-03 + | 105 0.157119071384541E-04 -0.105377757065400E-03 0.703975737243587E-03 + | 106 0.655837870647898E-04 -0.259864825849607E-04 0.652652629276590E-03 + | 107 0.177191890649063E-03 0.165625165211995E-02 -0.222573983731611E-02 + | 108 0.262260423286149E-03 0.350246588622813E-03 0.245892268312876E-04 + | 109 0.421233188826473E-03 0.591673603889885E-03 -0.403023509115416E-03 + | 110 -0.113688419351806E-02 -0.555941206306325E-03 -0.235199306813831E-02 + | 111 -0.691134392531366E-04 0.103808641992182E-02 -0.451477762541734E-02 + | 112 -0.104676901610306E-02 -0.260864282999815E-03 -0.988441062795192E-03 + | 113 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 114 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 115 -0.145248040330875E-06 -0.805911617377462E-04 0.265818154004702E-03 + | 116 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 117 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 118 -0.106712730435720E-05 0.668901137581590E-04 0.574334842674847E-03 + | 119 -0.305446847151958E-06 -0.813457364384086E-04 0.670788908495334E-03 + | 120 -0.271236548729004E-05 -0.106306965916762E-03 0.786860261276610E-03 + | 121 0.394744033530204E-05 0.148134552597888E-02 -0.154971016658642E-02 + | 122 0.795460775406811E-06 0.501268346549990E-03 -0.180249613475155E-03 + | 123 0.235315939275897E-03 0.956474171185230E-03 -0.674994835542419E-03 + | 124 -0.181509925126503E-05 0.112981201529342E-03 -0.644406593635617E-03 + | 125 -0.151700257319864E-06 0.160937093880503E-02 -0.213916879210267E-02 + | 126 -0.405687320709023E-03 0.569149432795730E-03 -0.746552382057350E-03 + | 127 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 128 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 129 0.671406169425497E-04 0.421433225326238E-04 0.374250061088352E-03 + | 130 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 131 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 132 -0.305976202224228E-04 -0.612908654848643E-05 0.307549149465657E-03 + | 133 -0.174775282387896E-04 -0.964389242982812E-04 0.664473630324453E-03 + | 134 -0.576909961025510E-06 -0.441310407098029E-04 0.627257908773704E-03 + | 135 0.126327472614545E-03 0.817961477640979E-04 -0.137695516589688E-02 + | 136 -0.276329888754399E-03 0.270676901257772E-03 0.502698710331142E-04 + | 137 -0.858285501723181E-06 0.531296308350007E-03 -0.119314143122427E-02 + | 138 -0.834272658973504E-04 -0.246313118441461E-04 -0.197480620359113E-03 + | 139 -0.253336689191008E-03 0.669498765373773E-03 -0.617309492328928E-03 + | 140 0.337360808284507E-06 0.456149362504249E-03 -0.606225409126425E-03 + | 141 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 142 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 143 -0.722900548689773E-04 0.423265714062525E-04 0.266589811477505E-03 + | 144 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 145 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 146 0.468077074447534E-04 -0.197833027010906E-04 0.575635451244884E-03 + | 147 -0.992189330802455E-04 0.440462138041212E-04 0.666128508416591E-03 + | 148 -0.466819682502139E-04 0.340510968047308E-04 0.626895171581194E-03 + | 149 0.128255889166880E-02 -0.707109261075239E-03 -0.154380775764992E-02 + | 150 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Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.862776527 Ha -912149.085783826 eV + C Energy : -707.029707830 Ha -19239.257232679 eV + Total XC Energy : -34227.892484357 Ha -931388.343016505 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.329822828 Ha -860677.855286298 eV + C Energy LDA : -1297.435874112 Ha -35305.026434562 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 10136.221 s 10147.160 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.100189E+00 eV/A. + Maximum force component is 0.100189E+00 eV/A. + Present geometry is not yet converged. + + Relaxation step number 10: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -3.50E-03 eV / -1.03E-03 eV = 3.3970 + | Harmonic / expected gain: -1.45E-03 eV / -1.03E-03 eV = 1.4117 + * True gain / number of atoms: -6.89E-06 eV + | Hessian eigenvalues (eV/A^2): 1.25E-01 ... 2.68E+02 + | Use Quasi-Newton step of length |H^-1 F| = 6.68E-02 A. + Finished advancing geometry + | Time : 0.710 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom 0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000142 1.46868031 10.37704454 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000537 1.46816205 16.58906951 Cu + atom -0.00000248 0.00003349 12.44909990 Cu + atom 1.27145592 0.73413403 14.51720565 Cu + atom -0.00000831 1.47024213 22.80181942 Cu + atom -0.00000743 0.00013918 18.65820359 Cu + atom 1.27175884 0.73446214 20.73115040 Cu + atom 0.00004995 1.47504004 28.99956136 Cu + atom -0.00000696 0.00032930 24.86137041 Cu + atom 1.27178270 0.73461786 26.91496854 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom 0.00000000 2.93639931 2.07634787 Cu + atom -1.27154313 3.67068036 10.37748487 Cu + atom -1.27149820 2.20229949 6.22904360 Cu + atom 0.00000000 2.93639931 8.30539147 Cu + atom -1.27154518 3.67037687 16.58995700 Cu + atom -1.27153561 2.20248365 12.44950323 Cu + atom -0.00000436 2.93646711 14.51787059 Cu + atom -1.27117743 3.67255592 22.80409148 Cu + atom -1.27135747 2.20228031 18.65781738 Cu + atom -0.00000796 2.93700370 20.73030865 Cu + atom -1.26994007 3.67264651 29.01306938 Cu + atom -1.27157549 2.20607898 24.86853433 Cu + atom -0.00000252 2.93205027 26.93715886 Cu + atom -2.54299640 5.87279863 4.15269573 Cu + atom -1.27149820 5.13869880 2.07634787 Cu + atom -2.54270926 5.87283770 10.37775085 Cu + atom -2.54299640 4.40459897 6.22904360 Cu + atom -1.27149820 5.13869880 8.30539147 Cu + atom -2.54284095 5.87334391 16.59093086 Cu + atom -2.54300608 4.40460061 12.44983328 Cu + atom -1.27158954 5.13885028 14.51914154 Cu + atom -2.54282597 5.87195116 22.80824572 Cu + atom -2.54317725 4.40501220 18.65882403 Cu + atom -1.27178695 5.13961208 20.73182924 Cu + atom -2.54358617 5.87208373 29.01035422 Cu + atom -2.54260027 4.40234263 24.87934910 Cu + atom -1.27120073 5.13744083 26.93772567 Cu + atom -3.81449460 8.07509811 4.15269573 Cu + atom -2.54299640 7.34099828 2.07634787 Cu + atom -3.81432536 8.07534268 10.37775193 Cu + atom -3.81449460 6.60689846 6.22904360 Cu + atom -2.54299640 7.34099828 8.30539147 Cu + atom -3.81402671 8.07510310 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0.77904622 0.27139989 Cu + atom_frac 0.83347161 0.66694479 0.23253548 Cu + atom_frac 0.94449643 0.72277349 0.25185133 Cu + atom_frac 0.88888889 0.94444444 0.03881295 Cu + atom_frac 0.94444444 0.88888889 0.01940648 Cu + atom_frac 0.88885359 0.94442743 0.09698850 Cu + atom_frac 0.83333333 0.83333333 0.05821943 Cu + atom_frac 0.94444444 0.88888889 0.07762591 Cu + atom_frac 0.88890205 0.94445654 0.15504885 Cu + atom_frac 0.83332301 0.83332797 0.11635861 Cu + atom_frac 0.94444800 0.88889659 0.13568429 Cu + atom_frac 0.88876491 0.94439830 0.21311595 Cu + atom_frac 0.83335008 0.83335959 0.17438428 Cu + atom_frac 0.94443997 0.88888104 0.19376256 Cu + atom_frac 0.88841778 0.94422655 0.27104377 Cu + atom_frac 0.83308344 0.83322278 0.23243237 Cu + atom_frac 0.94444491 0.88889090 0.25155941 Cu + atom_frac 0.00002790 0.00004308 0.28920091 Cu + atom_frac 0.00002456 0.00004845 0.31699030 O + atom_frac 0.00002810 0.00004999 0.30630474 C +------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 201551.132 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5573 + | Number of centers in hartree multipole : 3566 + | Number of centers in electron density summation: 3064 + | Number of centers in basis integrals : 3199 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3064 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109915513 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165929 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 69.688 + | Standard deviation of batch sizes: 21.623 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 37076.41 kbyte instead of 81868.80 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8189314 + | Numerical average free-atom electrostatic potential : -6.17406951 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031601230 + | Charge integration error : 0.0031601230 + | Normalization factor for density and gradient : 0.9999997844 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031601230 + | Charge integration error : 0.0031601230 + | Normalization factor for density and gradient : 0.9999997844 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2058 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7841132 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9625.184 s, elapsed 13008.571 s + | Time get_set_sparse_local_matrix_scalapack: 1.186279 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.073 s + Finished Gram-Schmidt orthonormalization + | Time : 9.527 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.625 s 77.629 s + | Boundary condition initialization : 2.704 s 2.654 s + | Integration : 39.093 s 38.577 s + | Grid partitioning : 9.630 s 9.627 s + | Preloading free-atom quantities on grid : 7.683 s 7.683 s + | Free-atom superposition energy : 0.540 s 0.540 s + | K.-S. eigenvector reorthonormalization : 9.531 s 9.540 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.424 s + | Time get_set_full_local_matrix_scalapack: 1.885667 s + Time summed over all CPUs for getting density from density matrix: real work 17960.904 s, elapsed 26214.241 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.067 s + Integration grid: deviation in total charge ( - N_e) = -7.275958E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.220 s 56.209 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 201804.986 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : -0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.385333E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148338E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.385336E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00307684 eV/Angstrom + | Dipole correction potential jump : 0.32919898 eV + Time summed over all CPUs for potential: real work 4266.725 s, elapsed 18223.004 s + | RMS charge density error from multipole expansion : 0.436530E-01 + | Average real-space part of the electrostatic potential : -0.24509597 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.059 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11681.697 s, elapsed 14365.992 s + | Time get_set_full_local_matrix_scalapack: 1.615608 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1185E-03, 0.2198E+02 + Finished singularity check of overlap matrix + | Time : 12.380 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time : 12.209 s + Finished transformation to standard eigenproblem + | Time : 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25.04866 + 10072 0.00000 0.920542 25.04923 + 10073 0.00000 0.921055 25.06318 + 10074 0.00000 0.921098 25.06435 + 10075 0.00000 0.921440 25.07366 + 10076 0.00000 0.921620 25.07856 + 10077 0.00000 0.921641 25.07912 + 10078 0.00000 0.921824 25.08411 + 10079 0.00000 0.922013 25.08924 + 10080 0.00000 0.923352 25.12567 + 10081 0.00000 0.923797 25.13778 + 10082 0.00000 0.923854 25.13936 + 10083 0.00000 0.925382 25.18093 + 10084 0.00000 0.925455 25.18291 + 10085 0.00000 0.926117 25.20091 + 10086 0.00000 0.926364 25.20766 + 10087 0.00000 0.926576 25.21343 + 10088 0.00000 0.926617 25.21452 + 10089 0.00000 0.926875 25.22156 + 10090 0.00000 0.927564 25.24031 + 10091 0.00000 0.927587 25.24091 + 10092 0.00000 0.927804 25.24683 + 10093 0.00000 0.927845 25.24794 + 10094 0.00000 0.928032 25.25304 + 10095 0.00000 0.928246 25.25885 + 10096 0.00000 0.928263 25.25932 + 10097 0.00000 0.928539 25.26682 + 10098 0.00000 0.928887 25.27630 + 10099 0.00000 0.929030 25.28018 + 10100 0.00000 0.929047 25.28067 + 10101 0.00000 0.929206 25.28499 + 10102 0.00000 0.929262 25.28650 + 10103 0.00000 0.929417 25.29073 + 10104 0.00000 0.930038 25.30763 + 10105 0.00000 0.930062 25.30827 + 10106 0.00000 0.930280 25.31421 + 10107 0.00000 0.930364 25.31649 + 10108 0.00000 0.931214 25.33961 + 10109 0.00000 0.931409 25.34492 + 10110 0.00000 0.931677 25.35223 + 10111 0.00000 0.932172 25.36568 + 10112 0.00000 0.932201 25.36647 + 10113 0.00000 0.932870 25.38469 + 10114 0.00000 0.933037 25.38924 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.09985954 eV (relative to internal zero) + | Occupation number: 1.16045573 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.09808922 eV (relative to internal zero) + | Occupation number: 0.96180814 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00177032 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00381112 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.03337732 eV + | Potential vacuum level, "lower" slab surface: -0.36257631 eV + | Work function ("upper" slab surface) : 5.06505049 eV + | Work function ("lower" slab surface) : 4.73585151 eV + | VBM (reference: upper vacuum level) : 5.06648222 eV + | CBM (reference: upper vacuum level) : 5.06471190 eV + + Total energy components: + | Sum of eigenvalues : -488776.33509979 Ha -13300280.78890133 eV + | XC energy correction : -34229.85949332 Ha -931441.86805372 eV + | XC potential correction : 44480.39770275 Ha 1210373.20460256 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 1020.84075088 Ha 27778.49018544 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00034722 Ha -0.00944821 eV + | --------------------------- + | Total energy : -839809.55459024 Ha -22852380.69672882 eV + | Total energy, T -> 0 : -839809.55493746 Ha -22852380.70617703 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.55528467 Ha -22852380.71562525 eV + + Derived energy quantities: + | Kinetic energy : 852328.08317283 Ha 23193027.19136391 eV + | Electrostatic energy : -1657907.77826975 Ha -45113966.02003901 eV + | Energy correction for multipole + | error in Hartree potential : -0.08175916 Ha -2.22477983 eV + | Sum of eigenvalues per atom : -26233.29544162 eV + | Total energy (T->0) per atom : -45073.72920350 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72922214 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.853130 s + Time summed over all CPUs for getting density from density matrix: real work 18199.873 s, elapsed 19886.177 s + Integration grid: deviation in total charge ( - N_e) = 1.109584E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1889E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 165.849 s 165.860 s + | Charge density update : 43.574 s 43.576 s + | Density mixing & preconditioning : 0.004 s 0.004 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 35.766 s 35.768 s + | Integration : 28.166 s 28.167 s + | Solution of K.-S. eqns. : 58.174 s 58.180 s + | Total energy evaluation : 0.030 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.077 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 202050.898 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0023482565 + | Charge integration error : 0.0023482565 + | Normalization factor for density and gradient : 0.9999998398 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.647437E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148186E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.645654E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.03096035 eV/Angstrom + | Dipole correction potential jump : -3.31252580 eV + Time summed over all CPUs for potential: real work 4143.458 s, elapsed 4395.044 s + | RMS charge density error from multipole expansion : 0.435859E-01 + | Average real-space part of the electrostatic potential : -0.24526875 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.130 s, elapsed 12754.997 s + | Time get_set_full_local_matrix_scalapack: 1.975335 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.921 s + Finished solving standard eigenproblem + | Time : 21.565 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.78955314 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.79169189 eV (relative to internal zero) + | Occupation number: 1.23770164 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.78743575 eV (relative to internal zero) + | Occupation number: 0.76460088 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00425614 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01182630 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488641.61394544 Ha -13296614.83976995 eV + | XC energy correction : -34229.69195870 Ha -931437.30920488 eV + | XC potential correction : 44480.17877469 Ha 1210367.24726678 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 883.11306078 Ha 24030.72905374 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017615 Ha -0.00479326 eV + | --------------------------- + | Total energy : -839812.61251944 Ha -22852463.90721609 eV + | Total energy, T -> 0 : -839812.61269559 Ha -22852463.91200935 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839812.61287174 Ha -22852463.91680261 eV + + Derived energy quantities: + | Kinetic energy : 852323.07245428 Ha 23192890.84277480 eV + | Electrostatic energy : -1657905.99301502 Ha -45113917.44078601 eV + | Energy correction for multipole + | error in Hartree potential : -0.08191020 Ha -2.22889002 eV + | Sum of eigenvalues per atom : -26226.06477272 eV + | Total energy (T->0) per atom : -45073.89331757 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.89332703 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.891922 s + Time summed over all CPUs for getting density from density matrix: real work 18198.419 s, elapsed 19888.338 s + Integration grid: deviation in total charge ( - N_e) = 1.145963E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9434E+00 + | Change of sum of eigenvalues : 0.3666E+04 eV + | Change of total energy : -0.8321E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.794 s 119.756 s + | Charge density update : 43.639 s 43.641 s + | Density mixing & preconditioning : 7.996 s 7.948 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 25.015 s 25.016 s + | Solution of K.-S. eqns. : 34.314 s 34.319 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 202250.706 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9958303830 + | Charge integration error : -0.0041696170 + | Normalization factor for density and gradient : 1.0000002844 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.425115E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148452E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.425594E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00780072 eV/Angstrom + | Dipole correction potential jump : -0.83461853 eV + Time summed over all CPUs for potential: real work 4143.182 s, elapsed 4395.480 s + | RMS charge density error from multipole expansion : 0.435767E-01 + | Average real-space part of the electrostatic potential : -0.24535952 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.041 s, elapsed 12761.808 s + | Time get_set_full_local_matrix_scalapack: 1.976694 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.973 s + Finished solving standard eigenproblem + | Time : 21.572 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.89980310 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90169684 eV (relative to internal zero) + | Occupation number: 1.21115764 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89740880 eV (relative to internal zero) + | Occupation number: 0.73490630 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00428804 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00701008 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488667.86064477 Ha -13297329.04879738 eV + | XC energy correction : -34229.63477468 Ha -931435.75314834 eV + | XC potential correction : 44480.10399817 Ha 1210365.21249429 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 912.69932332 Ha 24835.81221979 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00022073 Ha -0.00600646 eV + | --------------------------- + | Total energy : -839809.29054872 Ha -22852373.51179343 eV + | Total energy, T -> 0 : -839809.29076945 Ha -22852373.51779988 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.29099019 Ha -22852373.52380635 eV + + Derived energy quantities: + | Kinetic energy : 852326.12630853 Ha 23192973.94237694 eV + | Electrostatic energy : -1657905.78208257 Ha -45113911.70102202 eV + | Energy correction for multipole + | error in Hartree potential : -0.08181289 Ha -2.22624213 eV + | Sum of eigenvalues per atom : -26227.47346903 eV + | Total energy (T->0) per atom : -45073.71502525 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71503709 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.309 s + | Time get_set_full_local_matrix_scalapack: 1.854777 s + Time summed over all CPUs for getting density from density matrix: real work 18205.099 s, elapsed 19905.998 s + Integration grid: deviation in total charge ( - N_e) = 1.055014E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2312E+01 + | Change of sum of eigenvalues : -0.7142E+03 eV + | Change of total energy : 0.9040E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.848 s 119.810 s + | Charge density update : 43.617 s 43.619 s + | Density mixing & preconditioning : 7.999 s 7.951 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 25.028 s 25.029 s + | Solution of K.-S. eqns. : 34.366 s 34.372 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 202450.560 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9917855589 + | Charge integration error : -0.0082144411 + | Normalization factor for density and gradient : 1.0000005604 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.349659E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148593E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.349423E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00509084 eV/Angstrom + | Dipole correction potential jump : -0.54468226 eV + Time summed over all CPUs for potential: real work 4143.312 s, elapsed 4394.915 s + | RMS charge density error from multipole expansion : 0.435277E-01 + | Average real-space part of the electrostatic potential : -0.24538555 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.790 s, elapsed 12752.752 s + | Time get_set_full_local_matrix_scalapack: 1.965319 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.921 s + Finished solving standard eigenproblem + | Time : 21.687 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95156832 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95186513 eV (relative to internal zero) + | Occupation number: 1.03348169 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95100279 eV (relative to internal zero) + | Occupation number: 0.93625486 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00086234 eV between HOMO at k-point 4 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00274369 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488678.47367271 Ha -13297617.84398116 eV + | XC energy correction : -34229.60433679 Ha -931434.92489133 eV + | XC potential correction : 44480.06424490 Ha 1210364.13075275 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 923.50148823 Ha 25129.75408262 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00030618 Ha -0.00833154 eV + | --------------------------- + | Total energy : -839809.11072713 Ha -22852368.61859890 eV + | Total energy, T -> 0 : -839809.11103330 Ha -22852368.62693045 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.11133948 Ha -22852368.63526199 eV + + Derived energy quantities: + | Kinetic energy : 852326.44114003 Ha 23192982.50937798 eV + | Electrostatic energy : -1657905.94753036 Ha -45113916.20308556 eV + | Energy correction for multipole + | error in Hartree potential : -0.08182855 Ha -2.22666815 eV + | Sum of eigenvalues per atom : -26228.04308478 eV + | Total energy (T->0) per atom : -45073.70537856 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70539499 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.304 s + | Time get_set_full_local_matrix_scalapack: 1.907458 s + Time summed over all CPUs for getting density from density matrix: real work 18203.737 s, elapsed 19880.126 s + Integration grid: deviation in total charge ( - N_e) = 1.255103E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9562E+00 + | Change of sum of eigenvalues : -0.2888E+03 eV + | Change of total energy : 0.4893E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.869 s 119.839 s + | Charge density update : 43.611 s 43.613 s + | Density mixing & preconditioning : 7.983 s 7.942 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 25.009 s 25.011 s + | Solution of K.-S. eqns. : 34.433 s 34.438 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 202650.448 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9877010459 + | Charge integration error : -0.0122989541 + | Normalization factor for density and gradient : 1.0000008390 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.346139E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148803E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.343987E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00479480 eV/Angstrom + | Dipole correction potential jump : -0.51300767 eV + Time summed over all CPUs for potential: real work 4143.082 s, elapsed 4392.855 s + | RMS charge density error from multipole expansion : 0.434417E-01 + | Average real-space part of the electrostatic potential : -0.24548069 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.676 s, elapsed 12763.698 s + | Time get_set_full_local_matrix_scalapack: 1.952798 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.921 s + Finished solving standard eigenproblem + | Time : 21.707 s + Finished back-transformation of eigenvectors + | Time : 3.141 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95251476 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95329172 eV (relative to internal zero) + | Occupation number: 1.08749495 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95251014 eV (relative to internal zero) + | Occupation number: 0.99947853 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00078159 eV between HOMO at k-point 3 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00086325 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488680.36956596 Ha -13297669.43386130 eV + | XC energy correction : -34229.51976483 Ha -931432.62357110 eV + | XC potential correction : 44479.95372784 Ha 1210361.12343054 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 925.50117127 Ha 25184.16822671 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00035703 Ha -0.00971534 eV + | --------------------------- + | Total energy : -839809.03288243 Ha -22852366.50033693 eV + | Total energy, T -> 0 : -839809.03323946 Ha -22852366.51005227 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.03359649 Ha -22852366.51976761 eV + + Derived energy quantities: + | Kinetic energy : 852326.27865600 Ha 23192978.08796256 eV + | Electrostatic energy : -1657905.79177360 Ha -45113911.96472839 eV + | Energy correction for multipole + | error in Hartree potential : -0.08189935 Ha -2.22859458 eV + | Sum of eigenvalues per atom : -26228.14483996 eV + | Total energy (T->0) per atom : -45073.70120326 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70122242 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.282 s + | Time get_set_full_local_matrix_scalapack: 1.881195 s + Time summed over all CPUs for getting density from density matrix: real work 18204.326 s, elapsed 19886.742 s + Integration grid: deviation in total charge ( - N_e) = 1.382432E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8441E+00 + | Change of sum of eigenvalues : -0.5159E+02 eV + | Change of total energy : 0.2118E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.979 s 119.947 s + | Charge density update : 43.592 s 43.595 s + | Density mixing & preconditioning : 8.029 s 7.985 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.709 s 8.710 s + | Integration : 25.031 s 25.032 s + | Solution of K.-S. eqns. : 34.473 s 34.479 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 202850.452 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9707911990 + | Charge integration error : -0.0292088010 + | Normalization factor for density and gradient : 1.0000019926 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.188647E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149220E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.188770E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00385802 eV/Angstrom + | Dipole correction potential jump : -0.41277916 eV + Time summed over all CPUs for potential: real work 4142.934 s, elapsed 4396.961 s + | RMS charge density error from multipole expansion : 0.432309E-01 + | Average real-space part of the electrostatic potential : -0.24573135 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.822 s, elapsed 12760.720 s + | Time get_set_full_local_matrix_scalapack: 1.983803 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.943 s + Finished solving standard eigenproblem + | Time : 21.616 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92716031 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94377731 eV (relative to internal zero) + | Occupation number: 1.98122654 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92681850 eV (relative to internal zero) + | Occupation number: 0.96144640 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01695881 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02407009 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488663.14503154 Ha -13297200.73043239 eV + | XC energy correction : -34229.29551430 Ha -931426.52140373 eV + | XC potential correction : 44479.66060107 Ha 1210353.14704528 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 908.51046000 Ha 24721.82744923 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014570 Ha -0.00396466 eV + | --------------------------- + | Total energy : -839808.86793553 Ha -22852362.01190339 eV + | Total energy, T -> 0 : -839808.86808123 Ha -22852362.01586805 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.86822693 Ha -22852362.01983270 eV + + Derived energy quantities: + | Kinetic energy : 852325.52449053 Ha 23192957.56607604 eV + | Electrostatic energy : -1657905.09691176 Ha -45113893.05657570 eV + | Energy correction for multipole + | error in Hartree potential : -0.08212515 Ha -2.23473891 eV + | Sum of eigenvalues per atom : -26227.22037561 eV + | Total energy (T->0) per atom : -45073.69233899 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69234681 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.359 s + | Time get_set_full_local_matrix_scalapack: 1.867741 s + Time summed over all CPUs for getting density from density matrix: real work 18204.868 s, elapsed 19896.319 s + Integration grid: deviation in total charge ( - N_e) = 1.618901E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8183E+00 + | Change of sum of eigenvalues : 0.4687E+03 eV + | Change of total energy : 0.4488E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.994 s 119.962 s + | Charge density update : 43.682 s 43.683 s + | Density mixing & preconditioning : 7.991 s 7.943 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.725 s 8.726 s + | Integration : 25.040 s 25.042 s + | Solution of K.-S. eqns. : 34.406 s 34.409 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 203050.465 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9762674317 + | Charge integration error : -0.0237325683 + | Normalization factor for density and gradient : 1.0000016190 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.204014E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149405E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.202144E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00556355 eV/Angstrom + | Dipole correction potential jump : -0.59525846 eV + Time summed over all CPUs for potential: real work 4144.338 s, elapsed 4396.433 s + | RMS charge density error from multipole expansion : 0.429906E-01 + | Average real-space part of the electrostatic potential : -0.24615745 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.556 s, elapsed 12759.211 s + | Time get_set_full_local_matrix_scalapack: 1.938989 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.559 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96860525 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96924132 eV (relative to internal zero) + | Occupation number: 1.07167611 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96801407 eV (relative to internal zero) + | Occupation number: 0.93337028 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00122725 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00624327 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488692.96018801 Ha -13298012.04211905 eV + | XC energy correction : -34228.94035080 Ha -931416.85691313 eV + | XC potential correction : 44479.19588269 Ha 1210340.50141481 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 938.52427446 Ha 25538.54489485 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017586 Ha -0.00478534 eV + | --------------------------- + | Total energy : -839808.77883241 Ha -22852359.58728429 eV + | Total energy, T -> 0 : -839808.77900827 Ha -22852359.59206963 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.77918413 Ha -22852359.59685497 eV + + Derived energy quantities: + | Kinetic energy : 852322.68274701 Ha 23192880.23830031 eV + | Electrostatic energy : -1657902.52122862 Ha -45113822.96867147 eV + | Energy correction for multipole + | error in Hartree potential : -0.08234498 Ha -2.24072091 eV + | Sum of eigenvalues per atom : -26228.82059590 eV + | Total energy (T->0) per atom : -45073.68755832 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68756776 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 1.850380 s + Time summed over all CPUs for getting density from density matrix: real work 18208.002 s, elapsed 19893.611 s + Integration grid: deviation in total charge ( - N_e) = 1.891749E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7308E+00 + | Change of sum of eigenvalues : -0.8113E+03 eV + | Change of total energy : 0.2425E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.806 s 119.777 s + | Charge density update : 43.590 s 43.593 s + | Density mixing & preconditioning : 8.002 s 7.961 s + | Hartree multipole update : 0.101 s 0.102 s + | Hartree multipole summation : 8.707 s 8.707 s + | Integration : 25.024 s 25.026 s + | Solution of K.-S. eqns. : 34.325 s 34.333 s + | Total energy evaluation : 0.006 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 203250.289 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9587548649 + | Charge integration error : -0.0412451351 + | Normalization factor for density and gradient : 1.0000028136 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.257741E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149723E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.257893E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00016734 eV/Angstrom + | Dipole correction potential jump : -0.01790398 eV + Time summed over all CPUs for potential: real work 4142.906 s, elapsed 4395.846 s + | RMS charge density error from multipole expansion : 0.427116E-01 + | Average real-space part of the electrostatic potential : -0.24674985 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.503 s, elapsed 12758.519 s + | Time get_set_full_local_matrix_scalapack: 1.930704 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.941 s + Finished solving standard eigenproblem + | Time : 21.612 s + Finished back-transformation of eigenvectors + | Time : 3.106 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92395845 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93020787 eV (relative to internal zero) + | Occupation number: 1.62319703 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91400674 eV (relative to internal zero) + | Occupation number: 0.15931346 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01620114 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01800289 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488663.42897961 Ha -13297208.45705269 eV + | XC energy correction : -34228.45295270 Ha -931403.59413605 eV + | XC potential correction : 44478.55795745 Ha 1210323.14258561 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 909.22377552 Ha 24741.23775224 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015555 Ha -0.00423280 eV + | --------------------------- + | Total energy : -839808.69865011 Ha -22852357.40541267 eV + | Total energy, T -> 0 : -839808.69880566 Ha -22852357.40964548 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.69896121 Ha -22852357.41387828 eV + + Derived energy quantities: + | Kinetic energy : 852319.07803606 Ha 23192782.14912463 eV + | Electrostatic energy : -1657899.32373346 Ha -45113735.96040125 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279186 Ha -2.25288101 eV + | Sum of eigenvalues per atom : -26227.23561549 eV + | Total energy (T->0) per atom : -45073.68325374 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68326209 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.916693 s + Time summed over all CPUs for getting density from density matrix: real work 18209.179 s, elapsed 19920.248 s + Integration grid: deviation in total charge ( - N_e) = 1.691660E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5460E+00 + | Change of sum of eigenvalues : 0.8036E+03 eV + | Change of total energy : 0.2182E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.890 s 119.858 s + | Charge density update : 43.690 s 43.693 s + | Density mixing & preconditioning : 7.995 s 7.952 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 25.021 s 25.022 s + | Solution of K.-S. eqns. : 34.349 s 34.356 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 203450.196 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9989713668 + | Charge integration error : -0.0010286332 + | Normalization factor for density and gradient : 1.0000000702 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.102836E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149690E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.103085E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00501598 eV/Angstrom + | Dipole correction potential jump : -0.53667240 eV + Time summed over all CPUs for potential: real work 4142.012 s, elapsed 4398.305 s + | RMS charge density error from multipole expansion : 0.426569E-01 + | Average real-space part of the electrostatic potential : -0.24701440 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.491 s, elapsed 12755.611 s + | Time get_set_full_local_matrix_scalapack: 1.951653 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.952 s + Finished solving standard eigenproblem + | Time : 21.654 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92347540 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92359976 eV (relative to internal zero) + | Occupation number: 1.01403122 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91583520 eV (relative to internal zero) + | Occupation number: 0.27992527 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00776455 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488671.14999798 Ha -13297418.55665212 eV + | XC energy correction : -34228.23036898 Ha -931397.53732484 eV + | XC potential correction : 44478.26630284 Ha 1210315.20626000 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 917.03350541 Ha 24953.75131499 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015641 Ha -0.00425606 eV + | --------------------------- + | Total energy : -839808.67900947 Ha -22852356.87096374 eV + | Total energy, T -> 0 : -839808.67916588 Ha -22852356.87521980 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67932228 Ha -22852356.87947587 eV + + Derived energy quantities: + | Kinetic energy : 852316.50204255 Ha 23192712.05277479 eV + | Electrostatic energy : -1657896.95068304 Ha -45113671.38641370 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271178 Ha -2.25070213 eV + | Sum of eigenvalues per atom : -26227.65001312 eV + | Total energy (T->0) per atom : -45073.68219964 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68220804 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.824679 s + Time summed over all CPUs for getting density from density matrix: real work 18205.095 s, elapsed 19888.456 s + Integration grid: deviation in total charge ( - N_e) = 1.382432E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3447E+00 + | Change of sum of eigenvalues : -0.2101E+03 eV + | Change of total energy : 0.5344E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.828 s 119.791 s + | Charge density update : 43.566 s 43.568 s + | Density mixing & preconditioning : 7.991 s 7.945 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 25.015 s 25.016 s + | Solution of K.-S. eqns. : 34.416 s 34.422 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 203650.034 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0095929559 + | Charge integration error : 0.0095929559 + | Normalization factor for density and gradient : 0.9999993456 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.314797E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149327E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.313887E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00111998 eV/Angstrom + | Dipole correction potential jump : -0.11982993 eV + Time summed over all CPUs for potential: real work 4141.984 s, elapsed 4396.738 s + | RMS charge density error from multipole expansion : 0.426354E-01 + | Average real-space part of the electrostatic potential : -0.24714083 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.414 s, elapsed 12757.308 s + | Time get_set_full_local_matrix_scalapack: 1.958823 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.945 s + Finished solving standard eigenproblem + | Time : 21.714 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94793214 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94889527 eV (relative to internal zero) + | Occupation number: 1.10834240 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94767700 eV (relative to internal zero) + | Occupation number: 0.97121665 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00121827 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00825245 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.87702202 Ha -13297792.08798135 eV + | XC energy correction : -34228.13587694 Ha -931394.96606553 eV + | XC potential correction : 44478.14195009 Ha 1210311.82244941 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 930.83312271 Ha 25329.25800741 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013218 Ha -0.00359680 eV + | --------------------------- + | Total energy : -839808.63627692 Ha -22852355.70815184 eV + | Total energy, T -> 0 : -839808.63640910 Ha -22852355.71174864 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63654128 Ha -22852355.71534543 eV + + Derived energy quantities: + | Kinetic energy : 852314.68692084 Ha 23192662.66080010 eV + | Electrostatic energy : -1657895.18732082 Ha -45113623.40288641 eV + | Energy correction for multipole + | error in Hartree potential : -0.08262645 Ha -2.24838006 eV + | Sum of eigenvalues per atom : -26228.38676130 eV + | Total energy (T->0) per atom : -45073.67990483 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67991192 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.908251 s + Time summed over all CPUs for getting density from density matrix: real work 18222.233 s, elapsed 19927.479 s + Integration grid: deviation in total charge ( - N_e) = 1.691660E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2795E+00 + | Change of sum of eigenvalues : -0.3735E+03 eV + | Change of total energy : 0.1163E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.057 s 120.027 s + | Charge density update : 43.722 s 43.725 s + | Density mixing & preconditioning : 7.993 s 7.951 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 25.019 s 25.020 s + | Solution of K.-S. eqns. : 34.487 s 34.492 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 203850.109 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0012113371 + | Charge integration error : 0.0012113371 + | Normalization factor for density and gradient : 0.9999999174 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.186061E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149272E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.186111E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00205485 eV/Angstrom + | Dipole correction potential jump : -0.21985369 eV + Time summed over all CPUs for potential: real work 4142.189 s, elapsed 4395.240 s + | RMS charge density error from multipole expansion : 0.426260E-01 + | Average real-space part of the electrostatic potential : -0.24718339 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.242 s, elapsed 12746.864 s + | Time get_set_full_local_matrix_scalapack: 1.954561 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.581 s + Finished back-transformation of eigenvectors + | Time : 3.121 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94023374 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96575812 eV (relative to internal zero) + | Occupation number: 1.99969344 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93923388 eV (relative to internal zero) + | Occupation number: 0.88755272 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02652424 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.00507563 Ha -13297768.36111297 eV + | XC energy correction : -34228.10734755 Ha -931394.18974134 eV + | XC potential correction : 44478.10433573 Ha 1210310.79891056 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 929.97475927 Ha 25305.90074974 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015636 Ha -0.00425476 eV + | --------------------------- + | Total energy : -839808.63177894 Ha -22852355.58575578 eV + | Total energy, T -> 0 : -839808.63193530 Ha -22852355.59001055 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63209166 Ha -22852355.59426530 eV + + Derived energy quantities: + | Kinetic energy : 852314.24967125 Ha 23192650.76263343 eV + | Electrostatic energy : -1657894.77410265 Ha -45113612.15864788 eV + | Energy correction for multipole + | error in Hartree potential : -0.08260118 Ha -2.24769251 eV + | Sum of eigenvalues per atom : -26228.33996275 eV + | Total energy (T->0) per atom : -45073.67966472 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67967311 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.881655 s + Time summed over all CPUs for getting density from density matrix: real work 18217.021 s, elapsed 19949.814 s + Integration grid: deviation in total charge ( - N_e) = 1.946319E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1486E+00 + | Change of sum of eigenvalues : 0.2373E+02 eV + | Change of total energy : 0.1224E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.927 s 119.892 s + | Charge density update : 43.740 s 43.742 s + | Density mixing & preconditioning : 7.990 s 7.945 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.698 s + | Integration : 24.998 s 25.000 s + | Solution of K.-S. eqns. : 34.354 s 34.364 s + | Total energy evaluation : 0.004 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 204050.049 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0040412300 + | Charge integration error : 0.0040412300 + | Normalization factor for density and gradient : 0.9999997243 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.293000E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149030E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.293132E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00015471 eV/Angstrom + | Dipole correction potential jump : -0.01655248 eV + Time summed over all CPUs for potential: real work 4143.339 s, elapsed 4397.158 s + | RMS charge density error from multipole expansion : 0.426030E-01 + | Average real-space part of the electrostatic potential : -0.24728704 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.663 s, elapsed 12755.213 s + | Time get_set_full_local_matrix_scalapack: 1.965752 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.970 s + Finished solving standard eigenproblem + | Time : 21.632 s + Finished back-transformation of eigenvectors + | Time : 3.108 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96309674 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96632628 eV (relative to internal zero) + | Occupation number: 1.35213171 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93902386 eV (relative to internal zero) + | Occupation number: 0.00066305 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02730241 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02732214 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.82202212 Ha -13297790.59135796 eV + | XC energy correction : -34228.05371850 Ha -931392.73042072 eV + | XC potential correction : 44478.03332729 Ha 1210308.86667272 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 930.79595133 Ha 25328.24652259 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008365 Ha -0.00227627 eV + | --------------------------- + | Total energy : -839808.64491276 Ha -22852355.94314515 eV + | Total energy, T -> 0 : -839808.64499641 Ha -22852355.94542142 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64508007 Ha -22852355.94769770 eV + + Derived energy quantities: + | Kinetic energy : 852313.24669390 Ha 23192623.47023115 eV + | Electrostatic energy : -1657893.83788817 Ha -45113586.68295558 eV + | Energy correction for multipole + | error in Hartree potential : -0.08257291 Ha -2.24692324 eV + | Sum of eigenvalues per atom : -26228.38380938 eV + | Total energy (T->0) per atom : -45073.68036572 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68037021 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.892126 s + Time summed over all CPUs for getting density from density matrix: real work 18220.112 s, elapsed 19935.366 s + Integration grid: deviation in total charge ( - N_e) = 1.855369E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1248E+00 + | Change of sum of eigenvalues : -0.2223E+02 eV + | Change of total energy : -0.3574E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.018 s 119.986 s + | Charge density update : 43.728 s 43.731 s + | Density mixing & preconditioning : 8.000 s 7.957 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.696 s 8.697 s + | Integration : 25.015 s 25.016 s + | Solution of K.-S. eqns. : 34.434 s 34.438 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 204250.085 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0061692382 + | Charge integration error : 0.0061692382 + | Normalization factor for density and gradient : 0.9999995792 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.382090E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148844E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.381964E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00229950 eV/Angstrom + | Dipole correction potential jump : -0.24602930 eV + Time summed over all CPUs for potential: real work 4142.835 s, elapsed 4395.411 s + | RMS charge density error from multipole expansion : 0.425844E-01 + | Average real-space part of the electrostatic potential : -0.24742383 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.980 s, elapsed 12767.231 s + | Time get_set_full_local_matrix_scalapack: 1.957620 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.985 s + Finished solving standard eigenproblem + | Time : 21.621 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94847254 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94852831 eV (relative to internal zero) + | Occupation number: 1.00629368 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94718544 eV (relative to internal zero) + | Occupation number: 0.85556433 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00134288 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00937180 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488690.04604036 Ha -13297932.74412681 eV + | XC energy correction : -34227.96354228 Ha -931390.27660088 eV + | XC potential correction : 44477.91449220 Ha 1210305.63300548 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 936.06508167 Ha 25471.62685436 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014553 Ha -0.00395999 eV + | --------------------------- + | Total energy : -839808.62845952 Ha -22852355.49542964 eV + | Total energy, T -> 0 : -839808.62860505 Ha -22852355.49938963 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62875057 Ha -22852355.50334962 eV + + Derived energy quantities: + | Kinetic energy : 852311.77520456 Ha 23192583.42896895 eV + | Electrostatic energy : -1657892.44012181 Ha -45113548.64779770 eV + | Energy correction for multipole + | error in Hartree potential : -0.08249411 Ha -2.24477908 eV + | Sum of eigenvalues per atom : -26228.66418960 eV + | Total energy (T->0) per atom : -45073.67948598 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67949379 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.828072 s + Time summed over all CPUs for getting density from density matrix: real work 18221.216 s, elapsed 19906.054 s + Integration grid: deviation in total charge ( - N_e) = 1.782610E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1669E+00 + | Change of sum of eigenvalues : -0.1422E+03 eV + | Change of total energy : 0.4477E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.896 s 119.860 s + | Charge density update : 43.601 s 43.604 s + | Density mixing & preconditioning : 7.998 s 7.952 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 25.039 s 25.040 s + | Solution of K.-S. eqns. : 34.427 s 34.431 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 204449.992 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0129320383 + | Charge integration error : 0.0129320383 + | Normalization factor for density and gradient : 0.9999991178 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.338478E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148541E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.338836E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00277183 eV/Angstrom + | Dipole correction potential jump : -0.29656521 eV + Time summed over all CPUs for potential: real work 4142.188 s, elapsed 4396.681 s + | RMS charge density error from multipole expansion : 0.425643E-01 + | Average real-space part of the electrostatic potential : -0.24761562 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.226 s, elapsed 12757.523 s + | Time get_set_full_local_matrix_scalapack: 1.961065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.951 s + Finished solving standard eigenproblem + | Time : 21.627 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96452520 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96458703 eV (relative to internal zero) + | Occupation number: 1.00697668 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96345901 eV (relative to internal zero) + | Occupation number: 0.88014681 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00112803 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00905732 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.51878487 Ha -13298217.72200456 eV + | XC energy correction : -34227.86347570 Ha -931387.55365065 eV + | XC potential correction : 44477.78204029 Ha 1210302.02880566 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 946.56740769 Ha 25757.40968587 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014453 Ha -0.00393279 eV + | --------------------------- + | Total energy : -839808.63126334 Ha -22852355.57172546 eV + | Total energy, T -> 0 : -839808.63140787 Ha -22852355.57565825 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63155239 Ha -22852355.57959105 eV + + Derived energy quantities: + | Kinetic energy : 852309.77140645 Ha 23192528.90284789 eV + | Electrostatic energy : -1657890.53919409 Ha -45113496.92092270 eV + | Energy correction for multipole + | error in Hartree potential : -0.08242972 Ha -2.24302677 eV + | Sum of eigenvalues per atom : -26229.22627614 eV + | Total energy (T->0) per atom : -45073.67963641 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67964416 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.927987 s + Time summed over all CPUs for getting density from density matrix: real work 18221.904 s, elapsed 19921.178 s + Integration grid: deviation in total charge ( - N_e) = 1.946319E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9867E-01 + | Change of sum of eigenvalues : -0.2850E+03 eV + | Change of total energy : -0.7630E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.927 s 119.893 s + | Charge density update : 43.698 s 43.701 s + | Density mixing & preconditioning : 7.974 s 7.930 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 25.019 s 25.020 s + | Solution of K.-S. eqns. : 34.401 s 34.405 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 204649.935 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0062981452 + | Charge integration error : 0.0062981452 + | Normalization factor for density and gradient : 0.9999995704 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.845769E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148358E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.846789E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00131296 eV/Angstrom + | Dipole correction potential jump : -0.14047737 eV + Time summed over all CPUs for potential: real work 4142.229 s, elapsed 4396.076 s + | RMS charge density error from multipole expansion : 0.425563E-01 + | Average real-space part of the electrostatic potential : -0.24769645 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.486 s, elapsed 12757.781 s + | Time get_set_full_local_matrix_scalapack: 1.937296 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.958 s + Finished solving standard eigenproblem + | Time : 21.725 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96353958 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98892494 eV (relative to internal zero) + | Occupation number: 1.99966936 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96019953 eV (relative to internal zero) + | Occupation number: 0.63667355 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02872542 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02880084 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488698.26731719 Ha -13298156.45645176 eV + | XC energy correction : -34227.83445103 Ha -931386.76384929 eV + | XC potential correction : 44477.74320887 Ha 1210300.97214877 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 944.33114651 Ha 25696.55792300 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016699 Ha -0.00454389 eV + | --------------------------- + | Total energy : -839808.62586360 Ha -22852355.42479106 eV + | Total energy, T -> 0 : -839808.62603058 Ha -22852355.42933495 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62619757 Ha -22852355.43387885 eV + + Derived energy quantities: + | Kinetic energy : 852309.03882953 Ha 23192508.96841570 eV + | Electrostatic energy : -1657889.83024210 Ha -45113477.62935746 eV + | Energy correction for multipole + | error in Hartree potential : -0.08244545 Ha -2.24345485 eV + | Sum of eigenvalues per atom : -26229.10543679 eV + | Total energy (T->0) per atom : -45073.67934780 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67935676 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.870833 s + Time summed over all CPUs for getting density from density matrix: real work 18218.967 s, elapsed 19895.373 s + Integration grid: deviation in total charge ( - N_e) = 1.928129E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1103E+00 + | Change of sum of eigenvalues : 0.6127E+02 eV + | Change of total energy : 0.1469E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.946 s 119.908 s + | Charge density update : 43.620 s 43.623 s + | Density mixing & preconditioning : 7.997 s 7.950 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 25.020 s 25.021 s + | Solution of K.-S. eqns. : 34.473 s 34.478 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 204849.890 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0073028583 + | Charge integration error : 0.0073028583 + | Normalization factor for density and gradient : 0.9999995018 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.209813E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148171E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.209568E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00130192 eV/Angstrom + | Dipole correction potential jump : -0.13929519 eV + Time summed over all CPUs for potential: real work 4142.701 s, elapsed 4397.939 s + | RMS charge density error from multipole expansion : 0.425499E-01 + | Average real-space part of the electrostatic potential : -0.24777883 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.587 s, elapsed 12758.174 s + | Time get_set_full_local_matrix_scalapack: 1.978769 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.961 s + Finished solving standard eigenproblem + | Time : 21.629 s + Finished back-transformation of eigenvectors + | Time : 3.122 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96620403 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99087835 eV (relative to internal zero) + | Occupation number: 1.99951603 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96258593 eV (relative to internal zero) + | Occupation number: 0.60887673 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02829243 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02829956 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.17036855 Ha -13298208.24111407 eV + | XC energy correction : -34227.81182080 Ha -931386.14804948 eV + | XC potential correction : 44477.71259369 Ha 1210300.13906751 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 946.24284478 Ha 25748.57787976 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016986 Ha -0.00462210 eV + | --------------------------- + | Total energy : -839808.62520163 Ha -22852355.40677806 eV + | Total energy, T -> 0 : -839808.62537149 Ha -22852355.41140017 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62554135 Ha -22852355.41602227 eV + + Derived energy quantities: + | Kinetic energy : 852308.35306175 Ha 23192490.30772499 eV + | Electrostatic energy : -1657889.16644258 Ha -45113459.56645357 eV + | Energy correction for multipole + | error in Hartree potential : -0.08245176 Ha -2.24362656 eV + | Sum of eigenvalues per atom : -26229.20757616 eV + | Total energy (T->0) per atom : -45073.67931243 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932154 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.305 s + | Time get_set_full_local_matrix_scalapack: 1.904458 s + Time summed over all CPUs for getting density from density matrix: real work 18226.414 s, elapsed 19917.048 s + Integration grid: deviation in total charge ( - N_e) = 2.128218E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7468E-01 + | Change of sum of eigenvalues : -0.5178E+02 eV + | Change of total energy : 0.1801E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.990 s 119.955 s + | Charge density update : 43.680 s 43.683 s + | Density mixing & preconditioning : 7.986 s 7.942 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.707 s 8.707 s + | Integration : 25.021 s 25.023 s + | Solution of K.-S. eqns. : 34.450 s 34.454 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 205049.889 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0214399513 + | Charge integration error : 0.0214399513 + | Normalization factor for density and gradient : 0.9999985374 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.374107E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147673E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.377932E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00153322 eV/Angstrom + | Dipole correction potential jump : -0.16404275 eV + Time summed over all CPUs for potential: real work 4142.503 s, elapsed 4394.708 s + | RMS charge density error from multipole expansion : 0.425494E-01 + | Average real-space part of the electrostatic potential : -0.24802111 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.509 s, elapsed 12760.909 s + | Time get_set_full_local_matrix_scalapack: 1.947695 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.943 s + Finished solving standard eigenproblem + | Time : 21.597 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96747971 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99647663 eV (relative to internal zero) + | Occupation number: 1.99995882 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96339367 eV (relative to internal zero) + | Occupation number: 0.56336376 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03308296 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03351134 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.81682658 Ha -13298253.04351661 eV + | XC energy correction : -34227.76440304 Ha -931384.85774659 eV + | XC potential correction : 44477.64731584 Ha 1210298.36276663 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 947.90835093 Ha 25793.89860786 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017807 Ha -0.00484560 eV + | --------------------------- + | Total energy : -839808.62401362 Ha -22852355.37445049 eV + | Total energy, T -> 0 : -839808.62419169 Ha -22852355.37929609 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62436976 Ha -22852355.38414169 eV + + Derived energy quantities: + | Kinetic energy : 852306.63081379 Ha 23192443.44297346 eV + | Electrostatic energy : -1657887.49042436 Ha -45113413.95967736 eV + | Energy correction for multipole + | error in Hartree potential : -0.08248043 Ha -2.24440663 eV + | Sum of eigenvalues per atom : -26229.29594382 eV + | Total energy (T->0) per atom : -45073.67924910 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67925866 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.332 s + | Time get_set_full_local_matrix_scalapack: 1.869620 s + Time summed over all CPUs for getting density from density matrix: real work 18219.741 s, elapsed 19916.156 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6809E-01 + | Change of sum of eigenvalues : -0.4480E+02 eV + | Change of total energy : 0.3233E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.877 s 119.845 s + | Charge density update : 43.673 s 43.675 s + | Density mixing & preconditioning : 7.993 s 7.953 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.701 s 8.702 s + | Integration : 25.026 s 25.027 s + | Solution of K.-S. eqns. : 34.340 s 34.346 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 205249.779 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0011697401 + | Charge integration error : 0.0011697401 + | Normalization factor for density and gradient : 0.9999999202 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.402703E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147716E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.402515E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00114701 eV/Angstrom + | Dipole correction potential jump : -0.12272203 eV + Time summed over all CPUs for potential: real work 4143.341 s, elapsed 4391.475 s + | RMS charge density error from multipole expansion : 0.425507E-01 + | Average real-space part of the electrostatic potential : -0.24802073 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.054 s, elapsed 12753.629 s + | Time get_set_full_local_matrix_scalapack: 1.926681 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.979 s + Finished solving standard eigenproblem + | Time : 21.572 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97523370 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00164671 eV (relative to internal zero) + | Occupation number: 1.99981256 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97318708 eV (relative to internal zero) + | Occupation number: 0.77224736 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02845963 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02847978 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.63428009 Ha -13298329.71032735 eV + | XC energy correction : -34227.79972041 Ha -931385.81878109 eV + | XC potential correction : 44477.69300300 Ha 1210299.60597754 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.71462441 Ha 25870.26119453 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016449 Ha -0.00447604 eV + | --------------------------- + | Total energy : -839808.62482385 Ha -22852355.39649814 eV + | Total energy, T -> 0 : -839808.62498835 Ha -22852355.40097419 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62515284 Ha -22852355.40545023 eV + + Derived energy quantities: + | Kinetic energy : 852307.10039603 Ha 23192456.22095634 eV + | Electrostatic energy : -1657887.92549947 Ha -45113425.79867339 eV + | Energy correction for multipole + | error in Hartree potential : -0.08249787 Ha -2.24488125 eV + | Sum of eigenvalues per atom : -26229.44716041 eV + | Total energy (T->0) per atom : -45073.67929186 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67930069 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.903765 s + Time summed over all CPUs for getting density from density matrix: real work 18224.481 s, elapsed 19897.645 s + Integration grid: deviation in total charge ( - N_e) = 2.419256E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5200E-01 + | Change of sum of eigenvalues : -0.7667E+02 eV + | Change of total energy : -0.2205E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.810 s 119.780 s + | Charge density update : 43.651 s 43.654 s + | Density mixing & preconditioning : 7.991 s 7.950 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.686 s 8.686 s + | Integration : 25.012 s 25.013 s + | Solution of K.-S. eqns. : 34.320 s 34.324 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 205449.608 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0096915370 + | Charge integration error : 0.0096915370 + | Normalization factor for density and gradient : 0.9999993389 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.115216E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147644E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.116704E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00157451 eV/Angstrom + | Dipole correction potential jump : -0.16846069 eV + Time summed over all CPUs for potential: real work 4142.967 s, elapsed 4394.704 s + | RMS charge density error from multipole expansion : 0.425702E-01 + | Average real-space part of the electrostatic potential : -0.24815964 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.938 s, elapsed 12756.304 s + | Time get_set_full_local_matrix_scalapack: 1.973021 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.991 s + Finished solving standard eigenproblem + | Time : 21.624 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97913948 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00671914 eV (relative to internal zero) + | Occupation number: 1.99990395 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97486782 eV (relative to internal zero) + | Occupation number: 0.54577426 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03185132 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.60023279 Ha -13298410.41800681 eV + | XC energy correction : -34227.81678213 Ha -931386.28305396 eV + | XC potential correction : 44477.71285278 Ha 1210300.14611759 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 953.67851829 Ha 25950.91285047 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017910 Ha -0.00487365 eV + | --------------------------- + | Total energy : -839808.62409461 Ha -22852355.37665449 eV + | Total energy, T -> 0 : -839808.62427372 Ha -22852355.38152814 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62445282 Ha -22852355.38640179 eV + + Derived energy quantities: + | Kinetic energy : 852307.01038013 Ha 23192453.77149932 eV + | Electrostatic energy : -1657887.81769262 Ha -45113422.86509985 eV + | Energy correction for multipole + | error in Hartree potential : -0.08251176 Ha -2.24525919 eV + | Sum of eigenvalues per atom : -26229.60634715 eV + | Total energy (T->0) per atom : -45073.67925351 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926312 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.297 s + | Time get_set_full_local_matrix_scalapack: 1.877485 s + Time summed over all CPUs for getting density from density matrix: real work 18216.837 s, elapsed 19935.150 s + Integration grid: deviation in total charge ( - N_e) = 2.073648E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5754E-01 + | Change of sum of eigenvalues : -0.8071E+02 eV + | Change of total energy : 0.1984E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.961 s 119.925 s + | Charge density update : 43.684 s 43.686 s + | Density mixing & preconditioning : 7.989 s 7.943 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 25.017 s 25.018 s + | Solution of K.-S. eqns. : 34.438 s 34.443 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 205649.583 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9989838300 + | Charge integration error : -0.0010161700 + | Normalization factor for density and gradient : 1.0000000693 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.641964E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147755E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.641649E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00110732 eV/Angstrom + | Dipole correction potential jump : -0.11847463 eV + Time summed over all CPUs for potential: real work 4142.206 s, elapsed 4395.000 s + | RMS charge density error from multipole expansion : 0.425744E-01 + | Average real-space part of the electrostatic potential : -0.24816760 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.261 s, elapsed 12750.546 s + | Time get_set_full_local_matrix_scalapack: 1.955050 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.959 s + Finished solving standard eigenproblem + | Time : 21.745 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98172070 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01002494 eV (relative to internal zero) + | Occupation number: 1.99993741 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98057608 eV (relative to internal zero) + | Occupation number: 0.87140523 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02944886 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02963983 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.83137758 Ha -13298389.49639198 eV + | XC energy correction : -34227.84143050 Ha -931386.95377025 eV + | XC potential correction : 44477.74470433 Ha 1210301.01284228 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 952.90148991 Ha 25929.76883246 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015506 Ha -0.00421942 eV + | --------------------------- + | Total energy : -839808.62506460 Ha -22852355.40304926 eV + | Total energy, T -> 0 : -839808.62521966 Ha -22852355.40726868 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62537472 Ha -22852355.41148810 eV + + Derived energy quantities: + | Kinetic energy : 852307.52636177 Ha 23192467.81207394 eV + | Electrostatic energy : -1657888.30999588 Ha -45113436.26135296 eV + | Energy correction for multipole + | error in Hartree potential : -0.08254856 Ha -2.24626067 eV + | Sum of eigenvalues per atom : -26229.56508164 eV + | Total energy (T->0) per atom : -45073.67930428 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67931260 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.908903 s + Time summed over all CPUs for getting density from density matrix: real work 18221.918 s, elapsed 19911.191 s + Integration grid: deviation in total charge ( - N_e) = 2.055458E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4264E-01 + | Change of sum of eigenvalues : 0.2092E+02 eV + | Change of total energy : -0.2639E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.039 s 120.005 s + | Charge density update : 43.686 s 43.687 s + | Density mixing & preconditioning : 8.004 s 7.958 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 25.006 s 25.007 s + | Solution of K.-S. eqns. : 34.505 s 34.509 s + | Total energy evaluation : 0.005 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 205849.635 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0012188995 + | Charge integration error : 0.0012188995 + | Normalization factor for density and gradient : 0.9999999168 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.671875E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147889E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.665664E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00253731 eV/Angstrom + | Dipole correction potential jump : -0.27147287 eV + Time summed over all CPUs for potential: real work 4142.785 s, elapsed 4392.965 s + | RMS charge density error from multipole expansion : 0.425867E-01 + | Average real-space part of the electrostatic potential : -0.24821439 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.629 s, elapsed 12745.033 s + | Time get_set_full_local_matrix_scalapack: 1.952329 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.991 s + Finished solving standard eigenproblem + | Time : 21.765 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98325777 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02158067 eV (relative to internal zero) + | Occupation number: 1.99999994 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98069489 eV (relative to internal zero) + | Occupation number: 0.71701856 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.04088579 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.04091726 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.13001295 Ha -13298479.25682737 eV + | XC energy correction : -34227.85377705 Ha -931387.28973717 eV + | XC potential correction : 44477.75999224 Ha 1210301.42884767 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 956.19429328 Ha 26019.37057121 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016879 Ha -0.00459288 eV + | --------------------------- + | Total energy : -839808.62795524 Ha -22852355.48170744 eV + | Total energy, T -> 0 : -839808.62812402 Ha -22852355.48630032 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62829281 Ha -22852355.49089320 eV + + Derived energy quantities: + | Kinetic energy : 852307.87876532 Ha 23192477.40146238 eV + | Electrostatic energy : -1657888.65294350 Ha -45113445.59343264 eV + | Energy correction for multipole + | error in Hartree potential : -0.08256225 Ha -2.24663321 eV + | Sum of eigenvalues per atom : -26229.74212392 eV + | Total energy (T->0) per atom : -45073.67946016 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67946922 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.304 s + | Time get_set_full_local_matrix_scalapack: 1.834279 s + Time summed over all CPUs for getting density from density matrix: real work 18218.746 s, elapsed 19894.254 s + Integration grid: deviation in total charge ( - N_e) = 2.437446E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5668E-01 + | Change of sum of eigenvalues : -0.8976E+02 eV + | Change of total energy : -0.7866E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.943 s 119.907 s + | Charge density update : 43.562 s 43.564 s + | Density mixing & preconditioning : 7.988 s 7.944 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.995 s 24.996 s + | Solution of K.-S. eqns. : 34.558 s 34.561 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 210049.592 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000703303 + | Charge integration error : 0.0000703303 + | Normalization factor for density and gradient : 0.9999999952 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.708164E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147989E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.707357E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00156496 eV/Angstrom + | Dipole correction potential jump : -0.16743939 eV + Time summed over all CPUs for potential: real work 4142.595 s, elapsed 4396.460 s + | RMS charge density error from multipole expansion : 0.425944E-01 + | Average real-space part of the electrostatic potential : -0.24822893 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.256 s, elapsed 12757.169 s + | Time get_set_full_local_matrix_scalapack: 1.954924 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.943 s + Finished solving standard eigenproblem + | Time : 21.625 s + Finished back-transformation of eigenvectors + | Time : 3.119 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98239751 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00828241 eV (relative to internal zero) + | Occupation number: 1.99974845 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97857084 eV (relative to internal zero) + | Occupation number: 0.58838828 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02971157 eV between HOMO at k-point 2 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02973162 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.63937486 Ha -13298438.69450124 eV + | XC energy correction : -34227.87432874 Ha -931387.84897692 eV + | XC potential correction : 44477.78641878 Ha 1210302.14795032 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 954.70229580 Ha 25978.77125400 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017737 Ha -0.00482641 eV + | --------------------------- + | Total energy : -839808.62343978 Ha -22852355.35883561 eV + | Total energy, T -> 0 : -839808.62361715 Ha -22852355.36366202 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62379452 Ha -22852355.36848843 eV + + Derived energy quantities: + | Kinetic energy : 852308.35815055 Ha 23192490.44619831 eV + | Electrostatic energy : -1657889.10726159 Ha -45113457.95605700 eV + | Energy correction for multipole + | error in Hartree potential : -0.08260895 Ha -2.24790382 eV + | Sum of eigenvalues per atom : -26229.66211933 eV + | Total energy (T->0) per atom : -45073.67921827 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922779 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.919207 s + Time summed over all CPUs for getting density from density matrix: real work 18225.357 s, elapsed 19896.604 s + Integration grid: deviation in total charge ( - N_e) = 2.546585E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7172E-01 + | Change of sum of eigenvalues : 0.4056E+02 eV + | Change of total energy : 0.1229E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.905 s 119.870 s + | Charge density update : 43.639 s 43.642 s + | Density mixing & preconditioning : 7.971 s 7.926 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.718 s 8.719 s + | Integration : 25.019 s 25.020 s + | Solution of K.-S. eqns. : 34.401 s 34.408 s + | Total energy evaluation : 0.017 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 210249.514 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0015394083 + | Charge integration error : 0.0015394083 + | Normalization factor for density and gradient : 0.9999998950 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.564764E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148017E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.562366E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00110598 eV/Angstrom + | Dipole correction potential jump : -0.11833110 eV + Time summed over all CPUs for potential: real work 4142.613 s, elapsed 4392.237 s + | RMS charge density error from multipole expansion : 0.426013E-01 + | Average real-space part of the electrostatic potential : -0.24825182 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.124 s, elapsed 12747.342 s + | Time get_set_full_local_matrix_scalapack: 1.971175 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.958 s + Finished solving standard eigenproblem + | Time : 21.603 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98562805 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01187145 eV (relative to internal zero) + | Occupation number: 1.99979387 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98383057 eV (relative to internal zero) + | Occupation number: 0.79933888 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02804088 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02804140 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.75083420 Ha -13298441.72746402 eV + | XC energy correction : -34227.88364938 Ha -931388.10260465 eV + | XC potential correction : 44477.79816134 Ha 1210302.46748165 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 954.81013794 Ha 25981.70578788 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016112 Ha -0.00438424 eV + | --------------------------- + | Total energy : -839808.62463506 Ha -22852355.39136092 eV + | Total energy, T -> 0 : -839808.62479618 Ha -22852355.39574516 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62495730 Ha -22852355.40012940 eV + + Derived energy quantities: + | Kinetic energy : 852308.53696503 Ha 23192495.31198791 eV + | Electrostatic energy : -1657889.27795071 Ha -45113462.60074417 eV + | Energy correction for multipole + | error in Hartree potential : -0.08264076 Ha -2.24876942 eV + | Sum of eigenvalues per atom : -26229.66810151 eV + | Total energy (T->0) per atom : -45073.67928155 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67929020 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.479 s + | Time get_set_full_local_matrix_scalapack: 1.691741 s + Time summed over all CPUs for getting density from density matrix: real work 18226.600 s, elapsed 19840.524 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2306E-01 + | Change of sum of eigenvalues : -0.3033E+01 eV + | Change of total energy : -0.3253E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.733 s 119.695 s + | Charge density update : 43.496 s 43.498 s + | Density mixing & preconditioning : 8.005 s 7.957 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.710 s 8.710 s + | Integration : 24.999 s 25.001 s + | Solution of K.-S. eqns. : 34.380 s 34.385 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 210449.262 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0037944237 + | Charge integration error : 0.0037944237 + | Normalization factor for density and gradient : 0.9999997412 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.377438E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148033E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.377698E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00159133 eV/Angstrom + | Dipole correction potential jump : -0.17025988 eV + Time summed over all CPUs for potential: real work 4142.976 s, elapsed 4392.559 s + | RMS charge density error from multipole expansion : 0.426159E-01 + | Average real-space part of the electrostatic potential : -0.24831438 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.158 s, elapsed 12753.323 s + | Time get_set_full_local_matrix_scalapack: 1.934661 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.976 s + Finished solving standard eigenproblem + | Time : 21.591 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98531297 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00943740 eV (relative to internal zero) + | Occupation number: 1.99935443 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98195307 eV (relative to internal zero) + | Occupation number: 0.63467146 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02748433 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02750835 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.48263300 Ha -13298488.85210722 eV + | XC energy correction : -34227.87310433 Ha -931387.81565924 eV + | XC potential correction : 44477.78355891 Ha 1210302.07012917 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 956.54728503 Ha 26028.97596530 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017631 Ha -0.00479770 eV + | --------------------------- + | Total energy : -839808.62334417 Ha -22852355.35623377 eV + | Total energy, T -> 0 : -839808.62352048 Ha -22852355.36103147 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62369679 Ha -22852355.36582917 eV + + Derived energy quantities: + | Kinetic energy : 852308.43071808 Ha 23192492.42086139 eV + | Electrostatic energy : -1657889.18095792 Ha -45113459.96143592 eV + | Energy correction for multipole + | error in Hartree potential : -0.08265813 Ha -2.24924209 eV + | Sum of eigenvalues per atom : -26229.76104952 eV + | Total energy (T->0) per atom : -45073.67921308 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922254 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.927453 s + Time summed over all CPUs for getting density from density matrix: real work 18220.784 s, elapsed 19900.112 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4531E-01 + | Change of sum of eigenvalues : -0.4712E+02 eV + | Change of total energy : 0.3513E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.855 s 119.816 s + | Charge density update : 43.662 s 43.664 s + | Density mixing & preconditioning : 8.003 s 7.954 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.690 s 8.690 s + | Integration : 25.011 s 25.013 s + | Solution of K.-S. eqns. : 34.346 s 34.352 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 210649.127 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0019165656 + | Charge integration error : 0.0019165656 + | Normalization factor for density and gradient : 0.9999998693 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.629702E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148021E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.630173E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146027 eV/Angstrom + | Dipole correction potential jump : -0.15623793 eV + Time summed over all CPUs for potential: real work 4142.921 s, elapsed 4398.935 s + | RMS charge density error from multipole expansion : 0.426207E-01 + | Average real-space part of the electrostatic potential : -0.24834293 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.740 s, elapsed 12756.271 s + | Time get_set_full_local_matrix_scalapack: 1.963069 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.972 s + Finished solving standard eigenproblem + | Time : 21.745 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98362960 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00882703 eV (relative to internal zero) + | Occupation number: 1.99963399 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97956761 eV (relative to internal zero) + | Occupation number: 0.56566146 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02925943 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02931980 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.24277190 Ha -13298455.11377007 eV + | XC energy correction : -34227.86628839 Ha -931387.63018800 eV + | XC potential correction : 44477.77433390 Ha 1210301.81910402 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 955.30981450 Ha 25995.30267898 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017779 Ha -0.00483796 eV + | --------------------------- + | Total energy : -839808.62336265 Ha -22852355.35673685 eV + | Total energy, T -> 0 : -839808.62354045 Ha -22852355.36157481 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62371824 Ha -22852355.36641277 eV + + Derived energy quantities: + | Kinetic energy : 852308.33974299 Ha 23192489.94530320 eV + | Electrostatic energy : -1657889.09681725 Ha -45113457.67185204 eV + | Energy correction for multipole + | error in Hartree potential : -0.08267956 Ha -2.24982526 eV + | Sum of eigenvalues per atom : -26229.69450448 eV + | Total energy (T->0) per atom : -45073.67921415 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922369 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.870757 s + Time summed over all CPUs for getting density from density matrix: real work 18219.198 s, elapsed 19927.427 s + Integration grid: deviation in total charge ( - N_e) = 2.437446E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1440E-01 + | Change of sum of eigenvalues : 0.3374E+02 eV + | Change of total energy : -0.5031E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.072 s 120.038 s + | Charge density update : 43.678 s 43.681 s + | Density mixing & preconditioning : 8.011 s 7.966 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.701 s 8.702 s + | Integration : 25.017 s 25.018 s + | Solution of K.-S. eqns. : 34.526 s 34.530 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240614, Time : 210849.210 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006059863 + | Charge integration error : 0.0006059863 + | Normalization factor for density and gradient : 0.9999999587 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.442635E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148130E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.442460E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144335 eV/Angstrom + | Dipole correction potential jump : -0.15442780 eV + Time summed over all CPUs for potential: real work 4142.280 s, elapsed 4396.845 s + | RMS charge density error from multipole expansion : 0.426217E-01 + | Average real-space part of the electrostatic potential : -0.24835391 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.506 s, elapsed 12751.007 s + | Time get_set_full_local_matrix_scalapack: 1.917273 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.953 s + Finished solving standard eigenproblem + | Time : 21.706 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98245036 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00652780 eV (relative to internal zero) + | Occupation number: 1.99933851 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97861964 eV (relative to internal zero) + | Occupation number: 0.58799311 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02790816 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02800235 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.55415898 Ha -13298436.37565904 eV + | XC energy correction : -34227.88044430 Ha -931388.01539000 eV + | XC potential correction : 44477.79259567 Ha 1210302.31603202 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 954.61714963 Ha 25976.45430887 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017740 Ha -0.00482722 eV + | --------------------------- + | Total energy : -839808.62330874 Ha -22852355.35526992 eV + | Total energy, T -> 0 : -839808.62348614 Ha -22852355.36009714 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62366354 Ha -22852355.36492436 eV + + Derived energy quantities: + | Kinetic energy : 852308.77175176 Ha 23192501.70085997 eV + | Electrostatic energy : -1657889.51461620 Ha -45113469.04073989 eV + | Energy correction for multipole + | error in Hartree potential : -0.08273621 Ha -2.25136694 eV + | Sum of eigenvalues per atom : -26229.65754568 eV + | Total energy (T->0) per atom : -45073.67921124 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922076 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.905942 s + Time summed over all CPUs for getting density from density matrix: real work 18222.864 s, elapsed 19861.882 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1549E-01 + | Change of sum of eigenvalues : 0.1874E+02 eV + | Change of total energy : 0.1467E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.847 s 119.818 s + | Charge density update : 43.582 s 43.584 s + | Density mixing & preconditioning : 8.009 s 7.967 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.696 s + | Integration : 25.007 s 25.008 s + | Solution of K.-S. eqns. : 34.418 s 34.422 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240614, Time : 211049.076 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0012827812 + | Charge integration error : 0.0012827812 + | Normalization factor for density and gradient : 0.9999999125 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.214259E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148211E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.214580E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00141470 eV/Angstrom + | Dipole correction potential jump : -0.15136247 eV + Time summed over all CPUs for potential: real work 4142.246 s, elapsed 4393.617 s + | RMS charge density error from multipole expansion : 0.426221E-01 + | Average real-space part of the electrostatic potential : -0.24836916 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.115 s, elapsed 12752.747 s + | Time get_set_full_local_matrix_scalapack: 1.943924 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.974 s + Finished solving standard eigenproblem + | Time : 21.717 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98040923 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00469978 eV (relative to internal zero) + | Occupation number: 1.99940789 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97648219 eV (relative to internal zero) + | Occupation number: 0.57864403 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02821759 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02830826 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.30460929 Ha -13298402.37368211 eV + | XC energy correction : -34227.89230870 Ha -931388.33823670 eV + | XC potential correction : 44477.80782283 Ha 1210302.73038401 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 953.36425714 Ha 25942.36136968 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017745 Ha -0.00482872 eV + | --------------------------- + | Total energy : -839808.62328879 Ha -22852355.35472689 eV + | Total energy, T -> 0 : -839808.62346624 Ha -22852355.35955561 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62364369 Ha -22852355.36438433 eV + + Derived energy quantities: + | Kinetic energy : 852309.10705565 Ha 23192510.82494287 eV + | Electrostatic energy : -1657889.83803573 Ha -45113477.84143306 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279281 Ha -2.25290692 eV + | Sum of eigenvalues per atom : -26229.59048064 eV + | Total energy (T->0) per atom : -45073.67921017 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921969 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.799346 s + Time summed over all CPUs for getting density from density matrix: real work 18224.038 s, elapsed 19908.972 s + Integration grid: deviation in total charge ( - N_e) = 2.382876E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1192E-01 + | Change of sum of eigenvalues : 0.3400E+02 eV + | Change of total energy : 0.5430E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.902 s 119.868 s + | Charge density update : 43.578 s 43.580 s + | Density mixing & preconditioning : 7.996 s 7.951 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.689 s + | Integration : 25.010 s 25.011 s + | Solution of K.-S. eqns. : 34.485 s 34.489 s + | Total energy evaluation : 0.004 s 0.011 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240614, Time : 211248.994 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016206680 + | Charge integration error : 0.0016206680 + | Normalization factor for density and gradient : 0.9999998894 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.149755E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148235E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.149627E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148094 eV/Angstrom + | Dipole correction potential jump : -0.15844919 eV + Time summed over all CPUs for potential: real work 4143.274 s, elapsed 4392.597 s + | RMS charge density error from multipole expansion : 0.426251E-01 + | Average real-space part of the electrostatic potential : -0.24838980 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.226 s, elapsed 12747.148 s + | Time get_set_full_local_matrix_scalapack: 1.948610 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.996 s + Finished solving standard eigenproblem + | Time : 21.601 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98005613 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00480957 eV (relative to internal zero) + | Occupation number: 1.99953590 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97641364 eV (relative to internal zero) + | Occupation number: 0.60646552 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02839593 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02840355 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.27953495 Ha -13298401.69137463 eV + | XC energy correction : -34227.89480500 Ha -931388.40616443 eV + | XC potential correction : 44477.81077592 Ha 1210302.81074189 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 953.33875164 Ha 25941.66732961 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017706 Ha -0.00481805 eV + | --------------------------- + | Total energy : -839808.62326315 Ha -22852355.35402934 eV + | Total energy, T -> 0 : -839808.62344021 Ha -22852355.35884739 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62361727 Ha -22852355.36366544 eV + + Derived energy quantities: + | Kinetic energy : 852309.18026062 Ha 23192512.81695144 eV + | Electrostatic energy : -1657889.90871877 Ha -45113479.76481634 eV + | Energy correction for multipole + | error in Hartree potential : -0.08281866 Ha -2.25361040 eV + | Sum of eigenvalues per atom : -26229.58913486 eV + | Total energy (T->0) per atom : -45073.67920877 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921828 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.302 s + | Time get_set_full_local_matrix_scalapack: 1.954141 s + Time summed over all CPUs for getting density from density matrix: real work 18227.803 s, elapsed 19897.263 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9823E-02 + | Change of sum of eigenvalues : 0.6823E+00 eV + | Change of total energy : 0.6975E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.946 s 119.909 s + | Charge density update : 43.694 s 43.697 s + | Density mixing & preconditioning : 7.998 s 7.952 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.686 s 8.687 s + | Integration : 25.000 s 25.001 s + | Solution of K.-S. eqns. : 34.411 s 34.419 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240614, Time : 211448.957 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0017994234 + | Charge integration error : 0.0017994234 + | Normalization factor for density and gradient : 0.9999998772 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.231906E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148282E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.231855E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00155780 eV/Angstrom + | Dipole correction potential jump : -0.16667342 eV + Time summed over all CPUs for potential: real work 4144.200 s, elapsed 4393.579 s + | RMS charge density error from multipole expansion : 0.426228E-01 + | Average real-space part of the electrostatic potential : -0.24840915 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.846 s, elapsed 12744.410 s + | Time get_set_full_local_matrix_scalapack: 1.972073 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.957 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97734649 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00367477 eV (relative to internal zero) + | Occupation number: 1.99980343 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97400663 eV (relative to internal zero) + | Occupation number: 0.63669281 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02966814 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02969210 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.90600323 Ha -13298364.31567471 eV + | XC energy correction : -34227.89344135 Ha -931388.36905767 eV + | XC potential correction : 44477.80880983 Ha 1210302.75724182 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 951.96573629 Ha 25904.30568098 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017566 Ha -0.00477993 eV + | --------------------------- + | Total energy : -839808.62334922 Ha -22852355.35637136 eV + | Total energy, T -> 0 : -839808.62352488 Ha -22852355.36115129 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62370054 Ha -22852355.36593122 eV + + Derived energy quantities: + | Kinetic energy : 852309.27867534 Ha 23192515.49495244 eV + | Electrostatic energy : -1657890.00858321 Ha -45113482.48226613 eV + | Energy correction for multipole + | error in Hartree potential : -0.08286736 Ha -2.25493569 eV + | Sum of eigenvalues per atom : -26229.51541553 eV + | Total energy (T->0) per atom : -45073.67921332 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922274 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.423 s + | Time get_set_full_local_matrix_scalapack: 1.715199 s + Time summed over all CPUs for getting density from density matrix: real work 18225.903 s, elapsed 19862.706 s + Integration grid: deviation in total charge ( - N_e) = 2.874003E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7612E-02 + | Change of sum of eigenvalues : 0.3738E+02 eV + | Change of total energy : -0.2342E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.726 s 119.688 s + | Charge density update : 43.509 s 43.511 s + | Density mixing & preconditioning : 8.009 s 7.958 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.689 s + | Integration : 24.994 s 24.995 s + | Solution of K.-S. eqns. : 34.388 s 34.393 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240614, Time : 211648.695 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998563317 + | Charge integration error : -0.0001436683 + | Normalization factor for density and gradient : 1.0000000098 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.244221E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148342E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.244770E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00162294 eV/Angstrom + | Dipole correction potential jump : -0.17364286 eV + Time summed over all CPUs for potential: real work 4143.872 s, elapsed 4393.649 s + | RMS charge density error from multipole expansion : 0.426200E-01 + | Average real-space part of the electrostatic potential : -0.24840479 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.995 s, elapsed 12750.208 s + | Time get_set_full_local_matrix_scalapack: 1.994265 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.969 s + Finished solving standard eigenproblem + | Time : 21.767 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97737122 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00283283 eV (relative to internal zero) + | Occupation number: 1.99968278 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97446778 eV (relative to internal zero) + | Occupation number: 0.68135934 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02836505 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02838478 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.05994518 Ha -13298368.50464832 eV + | XC energy correction : -34227.90038321 Ha -931388.55795517 eV + | XC potential correction : 44477.81790519 Ha 1210303.00473898 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 952.11742734 Ha 25908.43340439 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017339 Ha -0.00471809 eV + | --------------------------- + | Total energy : -839808.62344663 Ha -22852355.35902190 eV + | Total energy, T -> 0 : -839808.62362001 Ha -22852355.36373999 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62379340 Ha -22852355.36845808 eV + + Derived energy quantities: + | Kinetic energy : 852309.50477559 Ha 23192521.64745318 eV + | Electrostatic energy : -1657890.22783901 Ha -45113488.44851991 eV + | Energy correction for multipole + | error in Hartree potential : -0.08289293 Ha -2.25563149 eV + | Sum of eigenvalues per atom : -26229.52367781 eV + | Total energy (T->0) per atom : -45073.67921842 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922773 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.921469 s + Time summed over all CPUs for getting density from density matrix: real work 18230.388 s, elapsed 19914.933 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1309E-01 + | Change of sum of eigenvalues : -0.4189E+01 eV + | Change of total energy : -0.2651E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.123 s 120.086 s + | Charge density update : 43.705 s 43.707 s + | Density mixing & preconditioning : 8.011 s 7.964 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.690 s + | Integration : 25.005 s 25.007 s + | Solution of K.-S. eqns. : 34.572 s 34.577 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240614, Time : 211848.830 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0013366981 + | Charge integration error : 0.0013366981 + | Normalization factor for density and gradient : 0.9999999088 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.124030E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148335E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.123793E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00161528 eV/Angstrom + | Dipole correction potential jump : -0.17282311 eV + Time summed over all CPUs for potential: real work 4142.845 s, elapsed 4389.959 s + | RMS charge density error from multipole expansion : 0.426183E-01 + | Average real-space part of the electrostatic potential : -0.24841182 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.044 s, elapsed 12750.896 s + | Time get_set_full_local_matrix_scalapack: 1.951249 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.984 s + Finished solving standard eigenproblem + | Time : 21.645 s + Finished back-transformation of eigenvectors + | Time : 3.096 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97627148 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00228345 eV (relative to internal zero) + | Occupation number: 1.99976553 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97329364 eV (relative to internal zero) + | Occupation number: 0.67365942 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02898982 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.43165118 Ha -13298351.40789860 eV + | XC energy correction : -34227.89703362 Ha -931388.46680811 eV + | XC potential correction : 44477.81345595 Ha 1210302.88366907 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 951.49025804 Ha 25891.36725957 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017371 Ha -0.00472691 eV + | --------------------------- + | Total energy : -839808.62342156 Ha -22852355.35833985 eV + | Total energy, T -> 0 : -839808.62359527 Ha -22852355.36306677 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62376898 Ha -22852355.36779368 eV + + Derived energy quantities: + | Kinetic energy : 852309.46210279 Ha 23192520.48626726 eV + | Electrostatic energy : -1657890.18849074 Ha -45113487.37779900 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290985 Ha -2.25609190 eV + | Sum of eigenvalues per atom : -26229.48995641 eV + | Total energy (T->0) per atom : -45073.67921709 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922642 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.821850 s + Time summed over all CPUs for getting density from density matrix: real work 18224.293 s, elapsed 19923.713 s + Integration grid: deviation in total charge ( - N_e) = 3.165042E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1744E-01 + | Change of sum of eigenvalues : 0.1710E+02 eV + | Change of total energy : 0.6820E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.886 s 119.852 s + | Charge density update : 43.633 s 43.635 s + | Density mixing & preconditioning : 7.996 s 7.950 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.682 s 8.683 s + | Integration : 25.006 s 25.007 s + | Solution of K.-S. eqns. : 34.431 s 34.435 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240614, Time : 212048.731 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0013414634 + | Charge integration error : 0.0013414634 + | Normalization factor for density and gradient : 0.9999999085 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.160262E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148367E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.160397E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00152423 eV/Angstrom + | Dipole correction potential jump : -0.16308086 eV + Time summed over all CPUs for potential: real work 4152.240 s, elapsed 4396.629 s + | RMS charge density error from multipole expansion : 0.426190E-01 + | Average real-space part of the electrostatic potential : -0.24842254 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11905.499 s, elapsed 12829.915 s + | Time get_set_full_local_matrix_scalapack: 1.944178 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.031 s + Finished solving standard eigenproblem + | Time : 21.785 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97606584 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00126264 eV (relative to internal zero) + | Occupation number: 1.99963387 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97289688 eV (relative to internal zero) + | Occupation number: 0.65403866 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02836576 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02839642 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17494406 Ha -13298344.42254270 eV + | XC energy correction : -34227.89961491 Ha -931388.53704872 eV + | XC potential correction : 44477.81664320 Ha 1210302.97039871 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 951.23308176 Ha 25884.36913702 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017477 Ha -0.00475566 eV + | --------------------------- + | Total energy : -839808.62328477 Ha -22852355.35461746 eV + | Total energy, T -> 0 : -839808.62345953 Ha -22852355.35937312 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62363430 Ha -22852355.36412877 eV + + Derived energy quantities: + | Kinetic energy : 852309.57151003 Ha 23192523.46338955 eV + | Electrostatic energy : -1657890.29517988 Ha -45113490.28095829 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293723 Ha -2.25683693 eV + | Sum of eigenvalues per atom : -26229.47617859 eV + | Total energy (T->0) per atom : -45073.67920981 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921919 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.408 s + | Time get_set_full_local_matrix_scalapack: 1.822961 s + Time summed over all CPUs for getting density from density matrix: real work 18228.635 s, elapsed 19862.202 s + Integration grid: deviation in total charge ( - N_e) = 3.055902E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1575E-01 + | Change of sum of eigenvalues : 0.6985E+01 eV + | Change of total energy : 0.3722E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.726 s 120.701 s + | Charge density update : 43.644 s 43.645 s + | Density mixing & preconditioning : 7.997 s 7.952 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.784 s 8.796 s + | Integration : 25.227 s 25.217 s + | Solution of K.-S. eqns. : 34.793 s 34.858 s + | Total energy evaluation : 0.077 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240614, Time : 212249.496 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006285391 + | Charge integration error : 0.0006285391 + | Normalization factor for density and gradient : 0.9999999571 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.387320E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148385E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.387159E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148980 eV/Angstrom + | Dipole correction potential jump : -0.15939787 eV + Time summed over all CPUs for potential: real work 4143.577 s, elapsed 4393.992 s + | RMS charge density error from multipole expansion : 0.426185E-01 + | Average real-space part of the electrostatic potential : -0.24842724 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.217 s, elapsed 12752.794 s + | Time get_set_full_local_matrix_scalapack: 1.954547 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.962 s + Finished solving standard eigenproblem + | Time : 21.656 s + Finished back-transformation of eigenvectors + | Time : 3.105 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566591 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00092005 eV (relative to internal zero) + | Occupation number: 1.99964502 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97237091 eV (relative to internal zero) + | Occupation number: 0.64122730 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02854915 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858696 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.89357145 Ha -13298336.76600442 eV + | XC energy correction : -34227.89932813 Ha -931388.52924509 eV + | XC potential correction : 44477.81620614 Ha 1210302.95850551 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.95188662 Ha 25876.71742780 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017530 Ha -0.00477006 eV + | --------------------------- + | Total energy : -839808.62325759 Ha -22852355.35387798 eV + | Total energy, T -> 0 : -839808.62343289 Ha -22852355.35864804 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62360818 Ha -22852355.36341809 eV + + Derived energy quantities: + | Kinetic energy : 852309.61024726 Ha 23192524.51748332 eV + | Electrostatic energy : -1657890.33417672 Ha -45113491.34211621 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294866 Ha -2.25714777 eV + | Sum of eigenvalues per atom : -26229.46107693 eV + | Total energy (T->0) per atom : -45073.67920838 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921779 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.423 s + | Time get_set_full_local_matrix_scalapack: 1.716998 s + Time summed over all CPUs for getting density from density matrix: real work 18228.390 s, elapsed 19908.037 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8483E-02 + | Change of sum of eigenvalues : 0.7657E+01 eV + | Change of total energy : 0.7395E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.973 s 119.937 s + | Charge density update : 43.595 s 43.598 s + | Density mixing & preconditioning : 8.036 s 7.989 s + | Hartree multipole update : 0.109 s 0.111 s + | Hartree multipole summation : 8.734 s 8.735 s + | Integration : 25.010 s 25.011 s + | Solution of K.-S. eqns. : 34.439 s 34.442 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240614, Time : 212449.481 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008838001 + | Charge integration error : 0.0008838001 + | Normalization factor for density and gradient : 0.9999999397 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.244979E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148427E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.245098E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142025 eV/Angstrom + | Dipole correction potential jump : -0.15195582 eV + Time summed over all CPUs for potential: real work 4143.593 s, elapsed 4391.831 s + | RMS charge density error from multipole expansion : 0.426157E-01 + | Average real-space part of the electrostatic potential : -0.24842913 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.229 s, elapsed 12740.215 s + | Time get_set_full_local_matrix_scalapack: 1.991979 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.958 s + Finished solving standard eigenproblem + | Time : 21.613 s + Finished back-transformation of eigenvectors + | Time : 3.118 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97552986 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00046361 eV (relative to internal zero) + | Occupation number: 1.99957838 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97196250 eV (relative to internal zero) + | Occupation number: 0.61390947 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02850112 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02850455 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.71928453 Ha -13298332.02341601 eV + | XC energy correction : -34227.89932317 Ha -931388.52911016 eV + | XC potential correction : 44477.81616710 Ha 1210302.95744315 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.77765414 Ha 25871.97632092 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017611 Ha -0.00479212 eV + | --------------------------- + | Total energy : -839808.62323723 Ha -22852355.35332388 eV + | Total energy, T -> 0 : -839808.62341334 Ha -22852355.35811601 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358944 Ha -22852355.36290814 eV + + Derived energy quantities: + | Kinetic energy : 852309.71049347 Ha 23192527.24532153 eV + | Electrostatic energy : -1657890.43440753 Ha -45113494.06953525 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296471 Ha -2.25758459 eV + | Sum of eigenvalues per atom : -26229.45172271 eV + | Total energy (T->0) per atom : -45073.67920733 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921678 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.970249 s + Time summed over all CPUs for getting density from density matrix: real work 18229.158 s, elapsed 19875.760 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5912E-02 + | Change of sum of eigenvalues : 0.4743E+01 eV + | Change of total energy : 0.5541E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.948 s 119.914 s + | Charge density update : 43.683 s 43.686 s + | Density mixing & preconditioning : 7.998 s 7.954 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.686 s 8.687 s + | Integration : 24.985 s 24.987 s + | Solution of K.-S. eqns. : 34.444 s 34.448 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240614, Time : 212649.442 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998779107 + | Charge integration error : -0.0001220893 + | Normalization factor for density and gradient : 1.0000000083 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.504487E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148443E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.510895E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143888 eV/Angstrom + | Dipole correction potential jump : -0.15394941 eV + Time summed over all CPUs for potential: real work 4144.187 s, elapsed 4503.428 s + | RMS charge density error from multipole expansion : 0.426139E-01 + | Average real-space part of the electrostatic potential : -0.24842605 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.407 s, elapsed 12745.590 s + | Time get_set_full_local_matrix_scalapack: 1.953053 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.596 s + Finished back-transformation of eigenvectors + | Time : 3.137 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97531975 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00049437 eV (relative to internal zero) + | Occupation number: 1.99962947 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97175887 eV (relative to internal zero) + | Occupation number: 0.61455383 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02873550 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02873977 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.64294104 Ha -13298329.94600376 eV + | XC energy correction : -34227.90016652 Ha -931388.55205876 eV + | XC potential correction : 44477.81731041 Ha 1210302.98855429 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.70101295 Ha 25869.89080794 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017615 Ha -0.00479322 eV + | --------------------------- + | Total energy : -839808.62323496 Ha -22852355.35326207 eV + | Total energy, T -> 0 : -839808.62341111 Ha -22852355.35805529 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358725 Ha -22852355.36284851 eV + + Derived energy quantities: + | Kinetic energy : 852309.75464211 Ha 23192528.44666722 eV + | Electrostatic energy : -1657890.47771055 Ha -45113495.24787053 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296267 Ha -2.25752924 eV + | Sum of eigenvalues per atom : -26229.44762525 eV + | Total energy (T->0) per atom : -45073.67920721 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921666 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.869508 s + Time summed over all CPUs for getting density from density matrix: real work 18233.067 s, elapsed 19906.602 s + Integration grid: deviation in total charge ( - N_e) = 3.365130E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2638E-02 + | Change of sum of eigenvalues : 0.2077E+01 eV + | Change of total energy : 0.6181E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.088 s 120.055 s + | Charge density update : 43.641 s 43.644 s + | Density mixing & preconditioning : 8.007 s 7.964 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.904 s 8.905 s + | Integration : 24.997 s 24.998 s + | Solution of K.-S. eqns. : 34.399 s 34.403 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240614, Time : 212849.544 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999684258 + | Charge integration error : -0.0000315742 + | Normalization factor for density and gradient : 1.0000000022 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.602787E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148469E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.602627E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144140 eV/Angstrom + | Dipole correction potential jump : -0.15421873 eV + Time summed over all CPUs for potential: real work 4143.989 s, elapsed 4393.537 s + | RMS charge density error from multipole expansion : 0.426136E-01 + | Average real-space part of the electrostatic potential : -0.24842550 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.790 s, elapsed 12745.007 s + | Time get_set_full_local_matrix_scalapack: 1.972058 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.016 s + Finished solving standard eigenproblem + | Time : 21.614 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97537821 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00039556 eV (relative to internal zero) + | Occupation number: 1.99959681 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97184687 eV (relative to internal zero) + | Occupation number: 0.61749290 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02854869 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02855222 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.67358564 Ha -13298330.77988587 eV + | XC energy correction : -34227.90292016 Ha -931388.62698927 eV + | XC potential correction : 44477.82088998 Ha 1210303.08595932 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.73083190 Ha 25870.70222290 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017610 Ha -0.00479187 eV + | --------------------------- + | Total energy : -839808.62323469 Ha -22852355.35325469 eV + | Total energy, T -> 0 : -839808.62341078 Ha -22852355.35804656 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358688 Ha -22852355.36283844 eV + + Derived energy quantities: + | Kinetic energy : 852309.84415019 Ha 23192530.88230593 eV + | Electrostatic energy : -1657890.56446471 Ha -45113497.60857136 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296543 Ha -2.25760429 eV + | Sum of eigenvalues per atom : -26229.44926999 eV + | Total energy (T->0) per atom : -45073.67920719 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921664 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.316 s + | Time get_set_full_local_matrix_scalapack: 1.905856 s + Time summed over all CPUs for getting density from density matrix: real work 18233.344 s, elapsed 19947.330 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2037E-02 + | Change of sum of eigenvalues : -0.8339E+00 eV + | Change of total energy : 0.7378E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.030 s 119.996 s + | Charge density update : 43.753 s 43.755 s + | Density mixing & preconditioning : 8.008 s 7.965 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.688 s 8.689 s + | Integration : 24.994 s 24.995 s + | Solution of K.-S. eqns. : 34.444 s 34.449 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240614, Time : 213049.590 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002202774 + | Charge integration error : 0.0002202774 + | Normalization factor for density and gradient : 0.9999999850 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.643299E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148507E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.643360E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144218 eV/Angstrom + | Dipole correction potential jump : -0.15430283 eV + Time summed over all CPUs for potential: real work 4143.059 s, elapsed 4392.803 s + | RMS charge density error from multipole expansion : 0.426128E-01 + | Average real-space part of the electrostatic potential : -0.24842665 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.627 s, elapsed 12745.255 s + | Time get_set_full_local_matrix_scalapack: 1.934072 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.007 s + Finished solving standard eigenproblem + | Time : 21.661 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97530425 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00050840 eV (relative to internal zero) + | Occupation number: 1.99963532 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97172171 eV (relative to internal zero) + | Occupation number: 0.61240276 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02878669 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02880538 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.59478371 Ha -13298328.63557629 eV + | XC energy correction : -34227.90491987 Ha -931388.68140390 eV + | XC potential correction : 44477.82345620 Ha 1210303.15578984 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.65146467 Ha 25868.54253061 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017625 Ha -0.00479611 eV + | --------------------------- + | Total energy : -839808.62323347 Ha -22852355.35322153 eV + | Total energy, T -> 0 : -839808.62340972 Ha -22852355.35801764 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358598 Ha -22852355.36281375 eV + + Derived energy quantities: + | Kinetic energy : 852309.95554351 Ha 23192533.91347231 eV + | Electrostatic energy : -1657890.67385711 Ha -45113500.58528993 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296366 Ha -2.25755616 eV + | Sum of eigenvalues per atom : -26229.44504058 eV + | Total energy (T->0) per atom : -45073.67920714 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921660 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.798518 s + Time summed over all CPUs for getting density from density matrix: real work 18225.532 s, elapsed 19932.830 s + Integration grid: deviation in total charge ( - N_e) = 3.110472E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1849E-02 + | Change of sum of eigenvalues : 0.2144E+01 eV + | Change of total energy : 0.3317E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.907 s 119.871 s + | Charge density update : 43.633 s 43.635 s + | Density mixing & preconditioning : 8.007 s 7.960 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.995 s 24.996 s + | Solution of K.-S. eqns. : 34.446 s 34.452 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240614, Time : 213249.508 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998619775 + | Charge integration error : -0.0001380225 + | Normalization factor for density and gradient : 1.0000000094 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.179678E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148537E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.180185E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144063 eV/Angstrom + | Dipole correction potential jump : -0.15413622 eV + Time summed over all CPUs for potential: real work 4142.701 s, elapsed 4391.730 s + | RMS charge density error from multipole expansion : 0.426125E-01 + | Average real-space part of the electrostatic potential : -0.24842539 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.731 s, elapsed 12753.385 s + | Time get_set_full_local_matrix_scalapack: 1.939048 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.964 s + Finished solving standard eigenproblem + | Time : 21.716 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97566574 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00067776 eV (relative to internal zero) + | Occupation number: 1.99959566 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97208967 eV (relative to internal zero) + | Occupation number: 0.61304443 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858809 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02860038 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.78287343 Ha -13298333.75375800 eV + | XC energy correction : -34227.90718117 Ha -931388.74293705 eV + | XC potential correction : 44477.82639781 Ha 1210303.23583519 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.83887537 Ha 25873.64223537 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017628 Ha -0.00479685 eV + | --------------------------- + | Total energy : -839808.62323217 Ha -22852355.35318626 eV + | Total energy, T -> 0 : -839808.62340845 Ha -22852355.35798310 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358473 Ha -22852355.36277995 eV + + Derived energy quantities: + | Kinetic energy : 852310.04830586 Ha 23192536.43766427 eV + | Electrostatic energy : -1657890.76435686 Ha -45113503.04791348 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295963 Ha -2.25744638 eV + | Sum of eigenvalues per atom : -26229.45513562 eV + | Total energy (T->0) per atom : -45073.67920707 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921653 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.930066 s + Time summed over all CPUs for getting density from density matrix: real work 18232.544 s, elapsed 19911.463 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1613E-02 + | Change of sum of eigenvalues : -0.5118E+01 eV + | Change of total energy : 0.3527E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.026 s 119.995 s + | Charge density update : 43.699 s 43.701 s + | Density mixing & preconditioning : 8.005 s 7.962 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.690 s + | Integration : 25.011 s 25.013 s + | Solution of K.-S. eqns. : 34.473 s 34.481 s + | Total energy evaluation : 0.007 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240614, Time : 213449.551 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001517817 + | Charge integration error : 0.0001517817 + | Normalization factor for density and gradient : 0.9999999896 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.510521E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148578E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.511014E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143074 eV/Angstrom + | Dipole correction potential jump : -0.15307876 eV + Time summed over all CPUs for potential: real work 4142.967 s, elapsed 4394.400 s + | RMS charge density error from multipole expansion : 0.426120E-01 + | Average real-space part of the electrostatic potential : -0.24842682 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.883 s, elapsed 12755.868 s + | Time get_set_full_local_matrix_scalapack: 1.966315 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.950 s + Finished solving standard eigenproblem + | Time : 21.665 s + Finished back-transformation of eigenvectors + | Time : 3.110 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97575763 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00070842 eV (relative to internal zero) + | Occupation number: 1.99958220 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97213389 eV (relative to internal zero) + | Occupation number: 0.60831876 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857453 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02857846 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.79853227 Ha -13298334.17985660 eV + | XC energy correction : -34227.90947147 Ha -931388.80525940 eV + | XC potential correction : 44477.82934242 Ha 1210303.31596197 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.85388027 Ha 25874.05053937 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017640 Ha -0.00480018 eV + | --------------------------- + | Total energy : -839808.62323181 Ha -22852355.35317644 eV + | Total energy, T -> 0 : -839808.62340821 Ha -22852355.35797662 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358462 Ha -22852355.36277680 eV + + Derived energy quantities: + | Kinetic energy : 852310.17017656 Ha 23192539.75393491 eV + | Electrostatic energy : -1657890.88393690 Ha -45113506.30185196 eV + | Energy correction for multipole + | error in Hartree potential : -0.08296100 Ha -2.25748360 eV + | Sum of eigenvalues per atom : -26229.45597605 eV + | Total energy (T->0) per atom : -45073.67920705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921652 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.313 s + | Time get_set_full_local_matrix_scalapack: 1.823135 s + Time summed over all CPUs for getting density from density matrix: real work 18233.118 s, elapsed 19934.380 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1125E-02 + | Change of sum of eigenvalues : -0.4261E+00 eV + | Change of total energy : 0.9817E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.020 s 119.996 s + | Charge density update : 43.653 s 43.655 s + | Density mixing & preconditioning : 8.013 s 7.973 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.711 s 8.712 s + | Integration : 25.030 s 25.032 s + | Solution of K.-S. eqns. : 34.456 s 34.464 s + | Total energy evaluation : 0.008 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240614, Time : 213649.600 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999296210 + | Charge integration error : -0.0000703790 + | Normalization factor for density and gradient : 1.0000000048 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.391185E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148598E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.391313E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144431 eV/Angstrom + | Dipole correction potential jump : -0.15453079 eV + Time summed over all CPUs for potential: real work 4143.335 s, elapsed 4392.827 s + | RMS charge density error from multipole expansion : 0.426118E-01 + | Average real-space part of the electrostatic potential : -0.24842688 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.032 s, elapsed 12748.339 s + | Time get_set_full_local_matrix_scalapack: 1.950766 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.957 s + Finished solving standard eigenproblem + | Time : 21.582 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97580185 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00077013 eV (relative to internal zero) + | Occupation number: 1.99958608 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97223569 eV (relative to internal zero) + | Occupation number: 0.61402853 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02853444 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02853840 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.85480446 Ha -13298335.71110087 eV + | XC energy correction : -34227.91016051 Ha -931388.82400910 eV + | XC potential correction : 44477.83023405 Ha 1210303.34022447 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.90995064 Ha 25875.57629186 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017630 Ha -0.00479747 eV + | --------------------------- + | Total energy : -839808.62323104 Ha -22852355.35315542 eV + | Total energy, T -> 0 : -839808.62340734 Ha -22852355.35795288 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358365 Ha -22852355.36275035 eV + + Derived energy quantities: + | Kinetic energy : 852310.22486997 Ha 23192541.24221823 eV + | Electrostatic energy : -1657890.93794050 Ha -45113507.77136454 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295820 Ha -2.25740739 eV + | Sum of eigenvalues per atom : -26229.45899625 eV + | Total energy (T->0) per atom : -45073.67920701 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.383 s + | Time get_set_full_local_matrix_scalapack: 1.890544 s + Time summed over all CPUs for getting density from density matrix: real work 18235.117 s, elapsed 19933.616 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1303E-02 + | Change of sum of eigenvalues : -0.1531E+01 eV + | Change of total energy : 0.2103E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.987 s 119.955 s + | Charge density update : 43.779 s 43.781 s + | Density mixing & preconditioning : 8.018 s 7.973 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.700 s 8.701 s + | Integration : 25.002 s 25.003 s + | Solution of K.-S. eqns. : 34.338 s 34.344 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240614, Time : 213849.601 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001741699 + | Charge integration error : 0.0001741699 + | Normalization factor for density and gradient : 0.9999999881 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.910694E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148622E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.909464E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142710 eV/Angstrom + | Dipole correction potential jump : -0.15268868 eV + Time summed over all CPUs for potential: real work 4143.488 s, elapsed 4394.369 s + | RMS charge density error from multipole expansion : 0.426113E-01 + | Average real-space part of the electrostatic potential : -0.24842828 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.393 s, elapsed 12751.257 s + | Time get_set_full_local_matrix_scalapack: 1.975051 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.980 s + Finished solving standard eigenproblem + | Time : 21.647 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97576384 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00074751 eV (relative to internal zero) + | Occupation number: 1.99958948 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97211174 eV (relative to internal zero) + | Occupation number: 0.60551553 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863577 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863969 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.79056789 Ha -13298333.96313475 eV + | XC energy correction : -34227.91067405 Ha -931388.83798327 eV + | XC potential correction : 44477.83087757 Ha 1210303.35773566 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.84558385 Ha 25873.82478237 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017649 Ha -0.00480262 eV + | --------------------------- + | Total energy : -839808.62323127 Ha -22852355.35316177 eV + | Total energy, T -> 0 : -839808.62340776 Ha -22852355.35796439 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358426 Ha -22852355.36276700 eV + + Derived energy quantities: + | Kinetic energy : 852310.28563744 Ha 23192542.89578522 eV + | Electrostatic energy : -1657890.99819466 Ha -45113509.41096372 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295919 Ha -2.25743442 eV + | Sum of eigenvalues per atom : -26229.45554859 eV + | Total energy (T->0) per atom : -45073.67920703 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921650 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.810870 s + Time summed over all CPUs for getting density from density matrix: real work 18232.065 s, elapsed 19949.862 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8060E-03 + | Change of sum of eigenvalues : 0.1748E+01 eV + | Change of total energy : -0.6355E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.967 s 119.932 s + | Charge density update : 43.669 s 43.671 s + | Density mixing & preconditioning : 8.007 s 7.965 s + | Hartree multipole update : 0.095 s 0.094 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 25.007 s 25.009 s + | Solution of K.-S. eqns. : 34.446 s 34.449 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240614, Time : 214049.579 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997384505 + | Charge integration error : -0.0002615495 + | Normalization factor for density and gradient : 1.0000000178 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.250559E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148634E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.250569E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144510 eV/Angstrom + | Dipole correction potential jump : -0.15461535 eV + Time summed over all CPUs for potential: real work 4143.212 s, elapsed 4462.744 s + | RMS charge density error from multipole expansion : 0.426113E-01 + | Average real-space part of the electrostatic potential : -0.24842705 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.960 s, elapsed 12742.594 s + | Time get_set_full_local_matrix_scalapack: 1.979200 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.002 s + Finished solving standard eigenproblem + | Time : 21.620 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97583659 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088392 eV (relative to internal zero) + | Occupation number: 1.99960324 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97225256 eV (relative to internal zero) + | Occupation number: 0.61225412 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863136 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863895 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86322219 Ha -13298335.94015902 eV + | XC energy correction : -34227.91105641 Ha -931388.84838770 eV + | XC potential correction : 44477.83138959 Ha 1210303.37166821 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.91810951 Ha 25875.79830589 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017637 Ha -0.00479938 eV + | --------------------------- + | Total energy : -839808.62323027 Ha -22852355.35313440 eV + | Total energy, T -> 0 : -839808.62340664 Ha -22852355.35793379 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358301 Ha -22852355.36273316 eV + + Derived energy quantities: + | Kinetic energy : 852310.31681535 Ha 23192543.74417919 eV + | Electrostatic energy : -1657891.02898920 Ha -45113510.24892589 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295221 Ha -2.25724456 eV + | Sum of eigenvalues per atom : -26229.45944805 eV + | Total energy (T->0) per atom : -45073.67920697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921644 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.928772 s + Time summed over all CPUs for getting density from density matrix: real work 18229.645 s, elapsed 19846.572 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1354E-02 + | Change of sum of eigenvalues : -0.1977E+01 eV + | Change of total energy : 0.2736E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.991 s 119.958 s + | Charge density update : 43.556 s 43.559 s + | Density mixing & preconditioning : 8.012 s 7.971 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.824 s 8.824 s + | Integration : 24.990 s 24.992 s + | Solution of K.-S. eqns. : 34.454 s 34.460 s + | Total energy evaluation : 0.004 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240614, Time : 214249.588 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999177959 + | Charge integration error : -0.0000822041 + | Normalization factor for density and gradient : 1.0000000056 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.272798E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148645E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.272951E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144757 eV/Angstrom + | Dipole correction potential jump : -0.15487867 eV + Time summed over all CPUs for potential: real work 4142.782 s, elapsed 4395.506 s + | RMS charge density error from multipole expansion : 0.426115E-01 + | Average real-space part of the electrostatic potential : -0.24842684 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.413 s, elapsed 12756.783 s + | Time get_set_full_local_matrix_scalapack: 1.973393 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.658 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97598738 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00095987 eV (relative to internal zero) + | Occupation number: 1.99958701 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97242527 eV (relative to internal zero) + | Occupation number: 0.61443126 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02853460 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02853928 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.95151342 Ha -13298338.34268547 eV + | XC energy correction : -34227.91170359 Ha -931388.86599842 eV + | XC potential correction : 44477.83222970 Ha 1210303.39452893 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 951.00620779 Ha 25878.19558204 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017633 Ha -0.00479828 eV + | --------------------------- + | Total energy : -839808.62323028 Ha -22852355.35313470 eV + | Total energy, T -> 0 : -839808.62340661 Ha -22852355.35793299 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358294 Ha -22852355.36273127 eV + + Derived energy quantities: + | Kinetic energy : 852310.34876043 Ha 23192544.61344924 eV + | Electrostatic energy : -1657891.06028712 Ha -45113511.10058551 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294951 Ha -2.25717090 eV + | Sum of eigenvalues per atom : -26229.46418676 eV + | Total energy (T->0) per atom : -45073.67920697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921643 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.813441 s + Time summed over all CPUs for getting density from density matrix: real work 18234.001 s, elapsed 19897.329 s + Integration grid: deviation in total charge ( - N_e) = 3.838068E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6115E-03 + | Change of sum of eigenvalues : -0.2403E+01 eV + | Change of total energy : -0.2978E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.851 s 119.816 s + | Charge density update : 43.567 s 43.569 s + | Density mixing & preconditioning : 8.011 s 7.965 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 25.018 s 25.019 s + | Solution of K.-S. eqns. : 34.423 s 34.428 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240614, Time : 214449.449 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002373698 + | Charge integration error : 0.0002373698 + | Normalization factor for density and gradient : 0.9999999838 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.143707E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148662E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.143577E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144245 eV/Angstrom + | Dipole correction potential jump : -0.15433146 eV + Time summed over all CPUs for potential: real work 4142.655 s, elapsed 4393.979 s + | RMS charge density error from multipole expansion : 0.426116E-01 + | Average real-space part of the electrostatic potential : -0.24842927 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.579 s, elapsed 12745.382 s + | Time get_set_full_local_matrix_scalapack: 1.979924 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.755 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.97593183 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00093057 eV (relative to internal zero) + | Occupation number: 1.99959277 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97234492 eV (relative to internal zero) + | Occupation number: 0.61196857 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858564 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858944 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.90317680 Ha -13298337.02737920 eV + | XC energy correction : -34227.91221741 Ha -931388.87998017 eV + | XC potential correction : 44477.83286067 Ha 1210303.41169838 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.95775449 Ha 25876.87710076 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479958 eV + | --------------------------- + | Total energy : -839808.62322981 Ha -22852355.35312201 eV + | Total energy, T -> 0 : -839808.62340619 Ha -22852355.35792160 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358257 Ha -22852355.36272118 eV + + Derived energy quantities: + | Kinetic energy : 852310.39150138 Ha 23192545.77648956 eV + | Electrostatic energy : -1657891.10251378 Ha -45113512.24963140 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295120 Ha -2.25721702 eV + | Sum of eigenvalues per atom : -26229.46159246 eV + | Total energy (T->0) per atom : -45073.67920695 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921641 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.326 s + | Time get_set_full_local_matrix_scalapack: 1.890622 s + Time summed over all CPUs for getting density from density matrix: real work 18229.657 s, elapsed 19919.023 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6777E-03 + | Change of sum of eigenvalues : 0.1315E+01 eV + | Change of total energy : 0.1269E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.132 s 120.102 s + | Charge density update : 43.691 s 43.694 s + | Density mixing & preconditioning : 7.995 s 7.955 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.695 s 8.695 s + | Integration : 24.996 s 24.997 s + | Solution of K.-S. eqns. : 34.587 s 34.620 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240614, Time : 214649.599 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000012171 + | Charge integration error : 0.0000012171 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.326280E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.326889E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144077 eV/Angstrom + | Dipole correction potential jump : -0.15415150 eV + Time summed over all CPUs for potential: real work 4142.816 s, elapsed 4393.896 s + | RMS charge density error from multipole expansion : 0.426117E-01 + | Average real-space part of the electrostatic potential : -0.24842917 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.947 s, elapsed 12744.051 s + | Time get_set_full_local_matrix_scalapack: 1.938445 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.958 s + Finished solving standard eigenproblem + | Time : 21.681 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596242 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00094218 eV (relative to internal zero) + | Occupation number: 1.99958862 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97236613 eV (relative to internal zero) + | Occupation number: 0.61103833 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857605 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02857985 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.91627887 Ha -13298337.38390469 eV + | XC energy correction : -34227.91228611 Ha -931388.88184974 eV + | XC potential correction : 44477.83295090 Ha 1210303.41415366 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.97083513 Ha 25877.23304313 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017641 Ha -0.00480028 eV + | --------------------------- + | Total energy : -839808.62322972 Ha -22852355.35311942 eV + | Total energy, T -> 0 : -839808.62340612 Ha -22852355.35791970 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358253 Ha -22852355.36271998 eV + + Derived energy quantities: + | Kinetic energy : 852310.39725840 Ha 23192545.93314615 eV + | Electrostatic energy : -1657891.10820200 Ha -45113512.40441583 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295034 Ha -2.25719372 eV + | Sum of eigenvalues per atom : -26229.46229567 eV + | Total energy (T->0) per atom : -45073.67920694 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921641 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.305 s + | Time get_set_full_local_matrix_scalapack: 1.873910 s + Time summed over all CPUs for getting density from density matrix: real work 18233.728 s, elapsed 19947.817 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2627E-03 + | Change of sum of eigenvalues : -0.3565E+00 eV + | Change of total energy : 0.2591E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.971 s 119.938 s + | Charge density update : 43.710 s 43.712 s + | Density mixing & preconditioning : 8.006 s 7.961 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.993 s 24.995 s + | Solution of K.-S. eqns. : 34.425 s 34.431 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240614, Time : 214849.590 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000017332 + | Charge integration error : 0.0000017332 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.824885E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148666E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.835216E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144039 eV/Angstrom + | Dipole correction potential jump : -0.15411094 eV + Time summed over all CPUs for potential: real work 4143.198 s, elapsed 4394.553 s + | RMS charge density error from multipole expansion : 0.426116E-01 + | Average real-space part of the electrostatic potential : -0.24842904 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.216 s, elapsed 12749.466 s + | Time get_set_full_local_matrix_scalapack: 1.946782 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.988 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97595100 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00094357 eV (relative to internal zero) + | Occupation number: 1.99959143 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97234764 eV (relative to internal zero) + | Occupation number: 0.61033761 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02859593 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02859976 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.90766123 Ha -13298337.14940672 eV + | XC energy correction : -34227.91224794 Ha -931388.88081096 eV + | XC potential correction : 44477.83290416 Ha 1210303.41288190 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.96222610 Ha 25876.99877928 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017642 Ha -0.00480074 eV + | --------------------------- + | Total energy : -839808.62322967 Ha -22852355.35311829 eV + | Total energy, T -> 0 : -839808.62340610 Ha -22852355.35791902 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358252 Ha -22852355.36271976 eV + + Derived energy quantities: + | Kinetic energy : 852310.39852216 Ha 23192545.96753463 eV + | Electrostatic energy : -1657891.10950389 Ha -45113512.43984196 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294947 Ha -2.25716998 eV + | Sum of eigenvalues per atom : -26229.46183315 eV + | Total energy (T->0) per atom : -45073.67920694 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921641 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.374 s + | Time get_set_full_local_matrix_scalapack: 1.900074 s + Time summed over all CPUs for getting density from density matrix: real work 18235.492 s, elapsed 19924.047 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2378E-03 + | Change of sum of eigenvalues : 0.2345E+00 eV + | Change of total energy : 0.1137E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.047 s 120.008 s + | Charge density update : 43.758 s 43.761 s + | Density mixing & preconditioning : 8.021 s 7.971 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.713 s 8.714 s + | Integration : 25.004 s 25.005 s + | Solution of K.-S. eqns. : 34.403 s 34.408 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240614, Time : 215049.649 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999324300 + | Charge integration error : -0.0000675700 + | Normalization factor for density and gradient : 1.0000000046 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.868632E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148672E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.873835E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144449 eV/Angstrom + | Dipole correction potential jump : -0.15454921 eV + Time summed over all CPUs for potential: real work 4143.983 s, elapsed 4393.943 s + | RMS charge density error from multipole expansion : 0.426116E-01 + | Average real-space part of the electrostatic potential : -0.24842828 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.142 s, elapsed 12752.711 s + | Time get_set_full_local_matrix_scalapack: 1.916015 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.008 s + Finished solving standard eigenproblem + | Time : 21.600 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97594900 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00094671 eV (relative to internal zero) + | Occupation number: 1.99959255 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97236076 eV (relative to internal zero) + | Occupation number: 0.61183613 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858595 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858978 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.90939532 Ha -13298337.19659377 eV + | XC energy correction : -34227.91265536 Ha -931388.89189755 eV + | XC potential correction : 44477.83344611 Ha 1210303.42762902 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.96382573 Ha 25877.04230744 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017639 Ha -0.00479980 eV + | --------------------------- + | Total energy : -839808.62322961 Ha -22852355.35311664 eV + | Total energy, T -> 0 : -839808.62340600 Ha -22852355.35791644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358239 Ha -22852355.36271624 eV + + Derived energy quantities: + | Kinetic energy : 852310.41497259 Ha 23192546.41517363 eV + | Electrostatic energy : -1657891.12554684 Ha -45113512.87639272 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294729 Ha -2.25711050 eV + | Sum of eigenvalues per atom : -26229.46192622 eV + | Total energy (T->0) per atom : -45073.67920694 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921640 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.852568 s + Time summed over all CPUs for getting density from density matrix: real work 18238.486 s, elapsed 19864.888 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2561E-03 + | Change of sum of eigenvalues : -0.4719E-01 eV + | Change of total energy : 0.1641E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.776 s 119.741 s + | Charge density update : 43.541 s 43.543 s + | Density mixing & preconditioning : 8.010 s 7.963 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.692 s 8.692 s + | Integration : 25.010 s 25.011 s + | Solution of K.-S. eqns. : 34.382 s 34.390 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240614, Time : 215249.439 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999891078 + | Charge integration error : -0.0000108922 + | Normalization factor for density and gradient : 1.0000000007 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.214720E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148679E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.214700E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144506 eV/Angstrom + | Dipole correction potential jump : -0.15461067 eV + Time summed over all CPUs for potential: real work 4143.701 s, elapsed 4394.762 s + | RMS charge density error from multipole expansion : 0.426115E-01 + | Average real-space part of the electrostatic potential : -0.24842789 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.365 s, elapsed 12750.274 s + | Time get_set_full_local_matrix_scalapack: 1.927926 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.969 s + Finished solving standard eigenproblem + | Time : 21.640 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97593668 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00092694 eV (relative to internal zero) + | Occupation number: 1.99959092 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97235001 eV (relative to internal zero) + | Occupation number: 0.61199171 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857694 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858076 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.89979507 Ha -13298336.93535759 eV + | XC energy correction : -34227.91303772 Ha -931388.90230191 eV + | XC potential correction : 44477.83394987 Ha 1210303.44133710 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.95410419 Ha 25876.77777094 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479965 eV + | --------------------------- + | Total energy : -839808.62322949 Ha -22852355.35311325 eV + | Total energy, T -> 0 : -839808.62340587 Ha -22852355.35791289 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358226 Ha -22852355.36271254 eV + + Derived energy quantities: + | Kinetic energy : 852310.43370225 Ha 23192546.92483363 eV + | Electrostatic energy : -1657891.14389402 Ha -45113513.37564497 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294617 Ha -2.25708015 eV + | Sum of eigenvalues per atom : -26229.46141096 eV + | Total energy (T->0) per atom : -45073.67920693 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921640 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.925228 s + Time summed over all CPUs for getting density from density matrix: real work 18246.100 s, elapsed 19906.381 s + Integration grid: deviation in total charge ( - N_e) = 3.838068E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2024E-03 + | Change of sum of eigenvalues : 0.2612E+00 eV + | Change of total energy : 0.3399E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.910 s 119.877 s + | Charge density update : 43.666 s 43.668 s + | Density mixing & preconditioning : 8.013 s 7.968 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.694 s + | Integration : 25.006 s 25.007 s + | Solution of K.-S. eqns. : 34.391 s 34.397 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240614, Time : 215449.368 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000349230 + | Charge integration error : 0.0000349230 + | Normalization factor for density and gradient : 0.9999999976 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.371816E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148688E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.371737E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144300 eV/Angstrom + | Dipole correction potential jump : -0.15439074 eV + Time summed over all CPUs for potential: real work 4142.998 s, elapsed 4394.578 s + | RMS charge density error from multipole expansion : 0.426113E-01 + | Average real-space part of the electrostatic potential : -0.24842775 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.218 s, elapsed 12748.742 s + | Time get_set_full_local_matrix_scalapack: 1.978316 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.667 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97588775 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088132 eV (relative to internal zero) + | Occupation number: 1.99959165 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97228796 eV (relative to internal zero) + | Occupation number: 0.61069118 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02859336 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02859719 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86384309 Ha -13298335.95705456 eV + | XC energy correction : -34227.91339011 Ha -931388.91189109 eV + | XC potential correction : 44477.83441187 Ha 1210303.45390868 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.91804281 Ha 25875.79649081 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017641 Ha -0.00480029 eV + | --------------------------- + | Total energy : -839808.62322929 Ha -22852355.35310795 eV + | Total energy, T -> 0 : -839808.62340570 Ha -22852355.35790823 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358211 Ha -22852355.36270852 eV + + Derived energy quantities: + | Kinetic energy : 852310.45598205 Ha 23192547.53109794 eV + | Electrostatic energy : -1657891.16582123 Ha -45113513.97231480 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294575 Ha -2.25706860 eV + | Sum of eigenvalues per atom : -26229.45948137 eV + | Total energy (T->0) per atom : -45073.67920692 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921639 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.882777 s + Time summed over all CPUs for getting density from density matrix: real work 18236.804 s, elapsed 19895.572 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1721E-03 + | Change of sum of eigenvalues : 0.9783E+00 eV + | Change of total energy : 0.5297E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.953 s 119.913 s + | Charge density update : 43.619 s 43.622 s + | Density mixing & preconditioning : 8.011 s 7.962 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.691 s 8.691 s + | Integration : 25.002 s 25.004 s + | Solution of K.-S. eqns. : 34.487 s 34.493 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240614, Time : 215649.332 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999433756 + | Charge integration error : -0.0000566244 + | Normalization factor for density and gradient : 1.0000000039 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.330579E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148692E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.330033E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144669 eV/Angstrom + | Dipole correction potential jump : -0.15478454 eV + Time summed over all CPUs for potential: real work 4142.674 s, elapsed 4395.247 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842719 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.394 s, elapsed 12748.068 s + | Time get_set_full_local_matrix_scalapack: 1.982441 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.977 s + Finished solving standard eigenproblem + | Time : 21.779 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589151 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088615 eV (relative to internal zero) + | Occupation number: 1.99959188 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230806 eV (relative to internal zero) + | Occupation number: 0.61231222 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857809 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858192 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87217639 Ha -13298336.18381498 eV + | XC energy correction : -34227.91356279 Ha -931388.91658972 eV + | XC potential correction : 44477.83464567 Ha 1210303.46027072 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92631496 Ha 25876.02158761 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017637 Ha -0.00479923 eV + | --------------------------- + | Total energy : -839808.62322930 Ha -22852355.35310815 eV + | Total energy, T -> 0 : -839808.62340567 Ha -22852355.35790738 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358204 Ha -22852355.36270661 eV + + Derived energy quantities: + | Kinetic energy : 852310.46414649 Ha 23192547.75326368 eV + | Electrostatic energy : -1657891.17381301 Ha -45113514.18978211 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294426 Ha -2.25702824 eV + | Sum of eigenvalues per atom : -26229.45992863 eV + | Total energy (T->0) per atom : -45073.67920692 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.424 s + | Time get_set_full_local_matrix_scalapack: 1.795927 s + Time summed over all CPUs for getting density from density matrix: real work 18233.433 s, elapsed 19895.178 s + Integration grid: deviation in total charge ( - N_e) = 3.856258E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1662E-03 + | Change of sum of eigenvalues : -0.2268E+00 eV + | Change of total energy : -0.2027E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.083 s 120.044 s + | Charge density update : 43.649 s 43.651 s + | Density mixing & preconditioning : 8.014 s 7.967 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.692 s 8.692 s + | Integration : 25.001 s 25.002 s + | Solution of K.-S. eqns. : 34.584 s 34.591 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240614, Time : 215849.426 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000305142 + | Charge integration error : 0.0000305142 + | Normalization factor for density and gradient : 0.9999999979 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.218433E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148694E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.218337E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144351 eV/Angstrom + | Dipole correction potential jump : -0.15444503 eV + Time summed over all CPUs for potential: real work 4143.023 s, elapsed 4396.210 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842718 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.641 s, elapsed 12751.771 s + | Time get_set_full_local_matrix_scalapack: 1.981456 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.958 s + Finished solving standard eigenproblem + | Time : 21.705 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97587918 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00086735 eV (relative to internal zero) + | Occupation number: 1.99959046 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97228063 eV (relative to internal zero) + | Occupation number: 0.61081334 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858672 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02859054 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.85838433 Ha -13298335.80851404 eV + | XC energy correction : -34227.91357134 Ha -931388.91682259 eV + | XC potential correction : 44477.83465829 Ha 1210303.46061409 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.91251894 Ha 25875.64617880 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017640 Ha -0.00480004 eV + | --------------------------- + | Total energy : -839808.62322920 Ha -22852355.35310552 eV + | Total energy, T -> 0 : -839808.62340560 Ha -22852355.35790556 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358200 Ha -22852355.36270560 eV + + Derived energy quantities: + | Kinetic energy : 852310.46796718 Ha 23192547.85722989 eV + | Electrostatic energy : -1657891.17762504 Ha -45113514.29351281 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294429 Ha -2.25702892 eV + | Sum of eigenvalues per atom : -26229.45918839 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.879175 s + Time summed over all CPUs for getting density from density matrix: real work 18239.276 s, elapsed 19907.179 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1657E-03 + | Change of sum of eigenvalues : 0.3753E+00 eV + | Change of total energy : 0.2636E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.045 s 120.011 s + | Charge density update : 43.657 s 43.660 s + | Density mixing & preconditioning : 8.010 s 7.965 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.700 s 8.700 s + | Integration : 25.008 s 25.010 s + | Solution of K.-S. eqns. : 34.513 s 34.523 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240614, Time : 220049.482 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999701197 + | Charge integration error : -0.0000298803 + | Normalization factor for density and gradient : 1.0000000020 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.189335E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148694E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.189383E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144539 eV/Angstrom + | Dipole correction potential jump : -0.15464545 eV + Time summed over all CPUs for potential: real work 4143.094 s, elapsed 4393.662 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842696 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.927 s, elapsed 12758.845 s + | Time get_set_full_local_matrix_scalapack: 1.947645 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.987 s + Finished solving standard eigenproblem + | Time : 21.597 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97588175 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00087490 eV (relative to internal zero) + | Occupation number: 1.99959155 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97229180 eV (relative to internal zero) + | Occupation number: 0.61166665 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858310 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858692 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86348693 Ha -13298335.94736286 eV + | XC energy correction : -34227.91356812 Ha -931388.91673487 eV + | XC potential correction : 44477.83465789 Ha 1210303.46060340 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.91761870 Ha 25875.78495020 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322922 Ha -22852355.35310591 eV + | Total energy, T -> 0 : -839808.62340560 Ha -22852355.35790540 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358197 Ha -22852355.36270489 eV + + Derived energy quantities: + | Kinetic energy : 852310.46703036 Ha 23192547.83173758 eV + | Electrostatic energy : -1657891.17669145 Ha -45113514.26810861 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294372 Ha -2.25701346 eV + | Sum of eigenvalues per atom : -26229.45946225 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.378 s + | Time get_set_full_local_matrix_scalapack: 1.842102 s + Time summed over all CPUs for getting density from density matrix: real work 18240.628 s, elapsed 19925.210 s + Integration grid: deviation in total charge ( - N_e) = 3.929017E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1623E-03 + | Change of sum of eigenvalues : -0.1388E+00 eV + | Change of total energy : -0.3928E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.962 s 119.933 s + | Charge density update : 43.709 s 43.711 s + | Density mixing & preconditioning : 7.996 s 7.954 s + | Hartree multipole update : 0.094 s 0.095 s + | Hartree multipole summation : 8.711 s 8.712 s + | Integration : 25.022 s 25.024 s + | Solution of K.-S. eqns. : 34.381 s 34.385 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240614, Time : 220249.461 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999124 + | Charge integration error : -0.0000000876 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.127966E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148695E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.127624E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144490 eV/Angstrom + | Dipole correction potential jump : -0.15459360 eV + Time summed over all CPUs for potential: real work 4143.576 s, elapsed 4395.163 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842696 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.285 s, elapsed 12743.499 s + | Time get_set_full_local_matrix_scalapack: 1.937575 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.977 s + Finished solving standard eigenproblem + | Time : 21.553 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97588693 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00087473 eV (relative to internal zero) + | Occupation number: 1.99959038 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97229648 eV (relative to internal zero) + | Occupation number: 0.61161799 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857824 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858205 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86601496 Ha -13298336.01615401 eV + | XC energy correction : -34227.91356403 Ha -931388.91662370 eV + | XC potential correction : 44477.83465312 Ha 1210303.46047343 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92014743 Ha 25875.85376038 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479951 eV + | --------------------------- + | Total energy : -839808.62322921 Ha -22852355.35310568 eV + | Total energy, T -> 0 : -839808.62340559 Ha -22852355.35790518 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358197 Ha -22852355.36270469 eV + + Derived energy quantities: + | Kinetic energy : 852310.46813245 Ha 23192547.86172706 eV + | Electrostatic energy : -1657891.17779763 Ha -45113514.29820904 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294361 Ha -2.25701058 eV + | Sum of eigenvalues per atom : -26229.45959794 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.309 s + | Time get_set_full_local_matrix_scalapack: 1.872212 s + Time summed over all CPUs for getting density from density matrix: real work 18232.966 s, elapsed 19941.490 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4568E-04 + | Change of sum of eigenvalues : -0.6879E-01 eV + | Change of total energy : 0.2313E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.856 s 119.823 s + | Charge density update : 43.702 s 43.705 s + | Density mixing & preconditioning : 8.012 s 7.970 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.696 s 8.696 s + | Integration : 24.992 s 24.994 s + | Solution of K.-S. eqns. : 34.311 s 34.318 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240614, Time : 220449.333 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999951485 + | Charge integration error : -0.0000048515 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.198965E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148696E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.199250E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144511 eV/Angstrom + | Dipole correction potential jump : -0.15461567 eV + Time summed over all CPUs for potential: real work 4142.893 s, elapsed 4394.460 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842695 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.997 s, elapsed 12748.732 s + | Time get_set_full_local_matrix_scalapack: 1.922977 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.962 s + Finished solving standard eigenproblem + | Time : 21.683 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97588645 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00087841 eV (relative to internal zero) + | Occupation number: 1.99959129 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97229681 eV (relative to internal zero) + | Occupation number: 0.61169683 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858160 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858542 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86634512 Ha -13298336.02513815 eV + | XC energy correction : -34227.91355015 Ha -931388.91624579 eV + | XC potential correction : 44477.83463578 Ha 1210303.46000154 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92048105 Ha 25875.86283873 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479946 eV + | --------------------------- + | Total energy : -839808.62322920 Ha -22852355.35310544 eV + | Total energy, T -> 0 : -839808.62340558 Ha -22852355.35790490 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358196 Ha -22852355.36270436 eV + + Derived energy quantities: + | Kinetic energy : 852310.46901080 Ha 23192547.88562831 eV + | Electrostatic energy : -1657891.17868986 Ha -45113514.32248797 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294337 Ha -2.25700399 eV + | Sum of eigenvalues per atom : -26229.45961566 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.921749 s + Time summed over all CPUs for getting density from density matrix: real work 18231.213 s, elapsed 19890.471 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4511E-04 + | Change of sum of eigenvalues : -0.8984E-02 eV + | Change of total energy : 0.2313E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.909 s 119.874 s + | Charge density update : 43.631 s 43.633 s + | Density mixing & preconditioning : 8.019 s 7.974 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 25.002 s 25.004 s + | Solution of K.-S. eqns. : 34.426 s 34.431 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240614, Time : 220649.256 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999994159 + | Charge integration error : -0.0000005841 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.137858E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148697E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.137683E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144500 eV/Angstrom + | Dipole correction potential jump : -0.15460414 eV + Time summed over all CPUs for potential: real work 4142.482 s, elapsed 4393.479 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842695 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.182 s, elapsed 12757.152 s + | Time get_set_full_local_matrix_scalapack: 1.969383 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.989 s + Finished solving standard eigenproblem + | Time : 21.728 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97588992 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088146 eV (relative to internal zero) + | Occupation number: 1.99959120 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230013 eV (relative to internal zero) + | Occupation number: 0.61168282 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858133 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858515 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86833323 Ha -13298336.07923753 eV + | XC energy correction : -34227.91355364 Ha -931388.91634082 eV + | XC potential correction : 44477.83464058 Ha 1210303.46013229 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92246786 Ha 25875.91690264 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479947 eV + | --------------------------- + | Total energy : -839808.62322919 Ha -22852355.35310518 eV + | Total energy, T -> 0 : -839808.62340557 Ha -22852355.35790465 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358195 Ha -22852355.36270413 eV + + Derived energy quantities: + | Kinetic energy : 852310.47042192 Ha 23192547.92402685 eV + | Electrostatic energy : -1657891.18009748 Ha -45113514.36079122 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294323 Ha -2.25700001 eV + | Sum of eigenvalues per atom : -26229.45972236 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.382 s + | Time get_set_full_local_matrix_scalapack: 1.753001 s + Time summed over all CPUs for getting density from density matrix: real work 18237.596 s, elapsed 19886.998 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3175E-04 + | Change of sum of eigenvalues : -0.5410E-01 eV + | Change of total energy : 0.2598E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.952 s 119.918 s + | Charge density update : 43.551 s 43.552 s + | Density mixing & preconditioning : 8.017 s 7.971 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 25.018 s 25.019 s + | Solution of K.-S. eqns. : 34.538 s 34.544 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240614, Time : 220849.221 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000006539 + | Charge integration error : 0.0000006539 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.209720E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148698E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.209488E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144503 eV/Angstrom + | Dipole correction potential jump : -0.15460788 eV + Time summed over all CPUs for potential: real work 4142.641 s, elapsed 4392.059 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842697 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.776 s, elapsed 12754.297 s + | Time get_set_full_local_matrix_scalapack: 1.995511 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.951 s + Finished solving standard eigenproblem + | Time : 21.752 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589152 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088384 eV (relative to internal zero) + | Occupation number: 1.99959137 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230243 eV (relative to internal zero) + | Occupation number: 0.61175268 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858140 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858523 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86949864 Ha -13298336.11094994 eV + | XC energy correction : -34227.91357070 Ha -931388.91680503 eV + | XC potential correction : 44477.83466297 Ha 1210303.46074160 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92362795 Ha 25875.94847023 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479942 eV + | --------------------------- + | Total energy : -839808.62322918 Ha -22852355.35310491 eV + | Total energy, T -> 0 : -839808.62340556 Ha -22852355.35790433 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270376 eV + + Derived energy quantities: + | Kinetic energy : 852310.47192447 Ha 23192547.96491322 eV + | Electrostatic energy : -1657891.18158296 Ha -45113514.40121312 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294317 Ha -2.25699857 eV + | Sum of eigenvalues per atom : -26229.45978491 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.916814 s + Time summed over all CPUs for getting density from density matrix: real work 18240.171 s, elapsed 19896.105 s + Integration grid: deviation in total charge ( - N_e) = 3.856258E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2844E-04 + | Change of sum of eigenvalues : -0.3171E-01 eV + | Change of total energy : 0.2724E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.082 s 120.047 s + | Charge density update : 43.663 s 43.665 s + | Density mixing & preconditioning : 8.014 s 7.971 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.686 s 8.687 s + | Integration : 25.013 s 25.014 s + | Solution of K.-S. eqns. : 34.555 s 34.557 s + | Total energy evaluation : 0.005 s 0.014 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240614, Time : 221049.316 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000084878 + | Charge integration error : 0.0000084878 + | Normalization factor for density and gradient : 0.9999999994 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.178760E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148699E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.179624E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144453 eV/Angstrom + | Dipole correction potential jump : -0.15455394 eV + Time summed over all CPUs for potential: real work 4142.724 s, elapsed 4393.054 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842704 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.688 s, elapsed 12752.018 s + | Time get_set_full_local_matrix_scalapack: 1.985808 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.955 s + Finished solving standard eigenproblem + | Time : 21.647 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589319 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088311 eV (relative to internal zero) + | Occupation number: 1.99959085 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230304 eV (relative to internal zero) + | Occupation number: 0.61164627 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858007 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858389 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86979852 Ha -13298336.11911002 eV + | XC energy correction : -34227.91359152 Ha -931388.91737163 eV + | XC potential correction : 44477.83468946 Ha 1210303.46146238 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92392217 Ha 25875.95647642 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479948 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310463 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790411 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270358 eV + + Derived energy quantities: + | Kinetic energy : 852310.47287583 Ha 23192547.99080103 eV + | Electrostatic energy : -1657891.18251348 Ha -45113514.42653402 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294339 Ha -2.25700447 eV + | Sum of eigenvalues per atom : -26229.45980101 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.815550 s + Time summed over all CPUs for getting density from density matrix: real work 18243.165 s, elapsed 19931.303 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2740E-04 + | Change of sum of eigenvalues : -0.8160E-02 eV + | Change of total energy : 0.2851E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.978 s 119.943 s + | Charge density update : 43.643 s 43.646 s + | Density mixing & preconditioning : 8.014 s 7.971 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.688 s 8.688 s + | Integration : 25.008 s 25.009 s + | Solution of K.-S. eqns. : 34.471 s 34.483 s + | Total energy evaluation : 0.008 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240614, Time : 221249.310 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000118 + | Charge integration error : 0.0000000118 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.418534E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148699E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.418629E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144457 eV/Angstrom + | Dipole correction potential jump : -0.15455801 eV + Time summed over all CPUs for potential: real work 4143.563 s, elapsed 4394.296 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.526 s, elapsed 12755.651 s + | Time get_set_full_local_matrix_scalapack: 1.976557 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.973 s + Finished solving standard eigenproblem + | Time : 21.618 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589276 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088348 eV (relative to internal zero) + | Occupation number: 1.99959102 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230290 eV (relative to internal zero) + | Occupation number: 0.61167571 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858058 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858440 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86984465 Ha -13298336.12036514 eV + | XC energy correction : -34227.91358756 Ha -931388.91726383 eV + | XC potential correction : 44477.83468435 Ha 1210303.46132332 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92396944 Ha 25875.95776272 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479947 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310470 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790417 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270364 eV + + Derived energy quantities: + | Kinetic energy : 852310.47242684 Ha 23192547.97858347 eV + | Electrostatic energy : -1657891.18206846 Ha -45113514.41442435 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294344 Ha -2.25700585 eV + | Sum of eigenvalues per atom : -26229.45980348 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.870785 s + Time summed over all CPUs for getting density from density matrix: real work 18238.913 s, elapsed 19923.803 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2381E-04 + | Change of sum of eigenvalues : -0.1255E-02 eV + | Change of total energy : -0.7603E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.013 s 119.975 s + | Charge density update : 43.714 s 43.716 s + | Density mixing & preconditioning : 8.015 s 7.968 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 25.016 s 25.017 s + | Solution of K.-S. eqns. : 34.417 s 34.423 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240614, Time : 221449.336 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000002940 + | Charge integration error : 0.0000002940 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.159732E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148699E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.159697E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144456 eV/Angstrom + | Dipole correction potential jump : -0.15455666 eV + Time summed over all CPUs for potential: real work 4143.531 s, elapsed 4394.264 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.562 s, elapsed 12746.788 s + | Time get_set_full_local_matrix_scalapack: 1.989292 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.975 s + Finished solving standard eigenproblem + | Time : 21.578 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589110 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088365 eV (relative to internal zero) + | Occupation number: 1.99959142 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230093 eV (relative to internal zero) + | Occupation number: 0.61164474 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858272 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858654 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86891319 Ha -13298336.09501904 eV + | XC energy correction : -34227.91358023 Ha -931388.91706439 eV + | XC potential correction : 44477.83467493 Ha 1210303.46106685 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92304009 Ha 25875.93247376 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310460 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790410 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270359 eV + + Derived energy quantities: + | Kinetic energy : 852310.47200206 Ha 23192547.96702467 eV + | Electrostatic energy : -1657891.18165101 Ha -45113514.40306488 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294346 Ha -2.25700639 eV + | Sum of eigenvalues per atom : -26229.45975349 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.419 s + | Time get_set_full_local_matrix_scalapack: 1.704975 s + Time summed over all CPUs for getting density from density matrix: real work 18241.506 s, elapsed 19931.034 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1690E-04 + | Change of sum of eigenvalues : 0.2535E-01 eV + | Change of total energy : 0.1014E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.875 s 119.838 s + | Charge density update : 43.631 s 43.634 s + | Density mixing & preconditioning : 8.021 s 7.974 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.690 s 8.691 s + | Integration : 24.998 s 24.999 s + | Solution of K.-S. eqns. : 34.395 s 34.400 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240614, Time : 221649.223 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999994168 + | Charge integration error : -0.0000005832 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.174739E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148699E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.174707E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144455 eV/Angstrom + | Dipole correction potential jump : -0.15455641 eV + Time summed over all CPUs for potential: real work 4143.782 s, elapsed 4391.819 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842704 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.677 s, elapsed 12747.645 s + | Time get_set_full_local_matrix_scalapack: 1.971789 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.999 s + Finished solving standard eigenproblem + | Time : 21.614 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589241 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088429 eV (relative to internal zero) + | Occupation number: 1.99959127 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230252 eV (relative to internal zero) + | Occupation number: 0.61167302 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858176 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858558 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86974859 Ha -13298336.11775120 eV + | XC energy correction : -34227.91358549 Ha -931388.91720755 eV + | XC potential correction : 44477.83468229 Ha 1210303.46126733 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92387337 Ha 25875.95514845 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479947 eV + | --------------------------- + | Total energy : -839808.62322918 Ha -22852355.35310475 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790422 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270369 eV + + Derived energy quantities: + | Kinetic energy : 852310.47225397 Ha 23192547.97387943 eV + | Electrostatic energy : -1657891.18189766 Ha -45113514.40977663 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294342 Ha -2.25700540 eV + | Sum of eigenvalues per atom : -26229.45979833 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.300 s + | Time get_set_full_local_matrix_scalapack: 1.913564 s + Time summed over all CPUs for getting density from density matrix: real work 18240.767 s, elapsed 19835.196 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1488E-04 + | Change of sum of eigenvalues : -0.2273E-01 eV + | Change of total energy : -0.1457E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.812 s 119.776 s + | Charge density update : 43.526 s 43.528 s + | Density mixing & preconditioning : 8.023 s 7.978 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 25.000 s 25.002 s + | Solution of K.-S. eqns. : 34.435 s 34.439 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240614, Time : 221849.048 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000004156 + | Charge integration error : 0.0000004156 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.227468E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.226977E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144439 eV/Angstrom + | Dipole correction potential jump : -0.15453916 eV + Time summed over all CPUs for potential: real work 4142.328 s, elapsed 4392.619 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842704 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.626 s, elapsed 12744.432 s + | Time get_set_full_local_matrix_scalapack: 1.931717 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.948 s + Finished solving standard eigenproblem + | Time : 21.763 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589336 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088551 eV (relative to internal zero) + | Occupation number: 1.99959133 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230288 eV (relative to internal zero) + | Occupation number: 0.61161377 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858263 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858645 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.86990182 Ha -13298336.12192083 eV + | XC energy correction : -34227.91358811 Ha -931388.91727884 eV + | XC potential correction : 44477.83468616 Ha 1210303.46137249 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92402536 Ha 25875.95928445 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479950 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310451 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790402 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270352 eV + + Derived energy quantities: + | Kinetic energy : 852310.47246156 Ha 23192547.97952809 eV + | Electrostatic energy : -1657891.18210261 Ha -45113514.41535377 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294338 Ha -2.25700411 eV + | Sum of eigenvalues per atom : -26229.45980655 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.423 s + | Time get_set_full_local_matrix_scalapack: 1.746564 s + Time summed over all CPUs for getting density from density matrix: real work 18242.536 s, elapsed 19931.803 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1349E-04 + | Change of sum of eigenvalues : -0.4170E-02 eV + | Change of total energy : 0.2344E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.996 s 119.961 s + | Charge density update : 43.675 s 43.678 s + | Density mixing & preconditioning : 8.013 s 7.968 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.691 s 8.691 s + | Integration : 24.994 s 24.996 s + | Solution of K.-S. eqns. : 34.483 s 34.488 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240614, Time : 222049.060 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999981956 + | Charge integration error : -0.0000018044 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.102676E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.102879E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144448 eV/Angstrom + | Dipole correction potential jump : -0.15454842 eV + Time summed over all CPUs for potential: real work 4142.483 s, elapsed 4393.833 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842702 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.322 s, elapsed 12754.118 s + | Time get_set_full_local_matrix_scalapack: 1.960357 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.963 s + Finished solving standard eigenproblem + | Time : 21.629 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589455 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088756 eV (relative to internal zero) + | Occupation number: 1.99959152 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230458 eV (relative to internal zero) + | Occupation number: 0.61166568 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858298 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858680 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87072531 Ha -13298336.14432931 eV + | XC energy correction : -34227.91359050 Ha -931388.91734390 eV + | XC potential correction : 44477.83468980 Ha 1210303.46147152 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92484761 Ha 25875.98165904 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479947 eV + | --------------------------- + | Total energy : -839808.62322916 Ha -22852355.35310442 eV + | Total energy, T -> 0 : -839808.62340554 Ha -22852355.35790389 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270336 eV + + Derived energy quantities: + | Kinetic energy : 852310.47255052 Ha 23192547.98194891 eV + | Electrostatic energy : -1657891.18218918 Ha -45113514.41770943 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294331 Ha -2.25700227 eV + | Sum of eigenvalues per atom : -26229.45985075 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.881926 s + Time summed over all CPUs for getting density from density matrix: real work 18235.100 s, elapsed 19954.886 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1303E-04 + | Change of sum of eigenvalues : -0.2241E-01 eV + | Change of total energy : 0.9503E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.035 s 119.999 s + | Charge density update : 43.755 s 43.758 s + | Density mixing & preconditioning : 8.008 s 7.962 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.692 s 8.692 s + | Integration : 25.013 s 25.014 s + | Solution of K.-S. eqns. : 34.424 s 34.433 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240614, Time : 222249.111 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998938 + | Charge integration error : -0.0000001062 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.560226E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.560396E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144437 eV/Angstrom + | Dipole correction potential jump : -0.15453718 eV + Time summed over all CPUs for potential: real work 4143.025 s, elapsed 4423.435 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842702 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.282 s, elapsed 12753.191 s + | Time get_set_full_local_matrix_scalapack: 1.970259 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.970 s + Finished solving standard eigenproblem + | Time : 21.647 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589654 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088880 eV (relative to internal zero) + | Occupation number: 1.99959136 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230634 eV (relative to internal zero) + | Occupation number: 0.61164250 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858245 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858627 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87168241 Ha -13298336.17037334 eV + | XC energy correction : -34227.91359088 Ha -931388.91735432 eV + | XC potential correction : 44477.83469049 Ha 1210303.46149025 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92580441 Ha 25876.00769486 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322916 Ha -22852355.35310432 eV + | Total energy, T -> 0 : -839808.62340554 Ha -22852355.35790380 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270329 eV + + Derived energy quantities: + | Kinetic energy : 852310.47247544 Ha 23192547.97990593 eV + | Electrostatic energy : -1657891.18211372 Ha -45113514.41565593 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294329 Ha -2.25700189 eV + | Sum of eigenvalues per atom : -26229.45990212 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.887669 s + Time summed over all CPUs for getting density from density matrix: real work 18247.163 s, elapsed 19886.117 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9383E-05 + | Change of sum of eigenvalues : -0.2604E-01 eV + | Change of total energy : 0.1045E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.986 s 119.948 s + | Charge density update : 43.607 s 43.610 s + | Density mixing & preconditioning : 8.001 s 7.953 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.753 s 8.753 s + | Integration : 25.011 s 25.013 s + | Solution of K.-S. eqns. : 34.460 s 34.466 s + | Total energy evaluation : 0.004 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240614, Time : 222449.107 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999988200 + | Charge integration error : -0.0000011800 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.906229E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.906555E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144441 eV/Angstrom + | Dipole correction potential jump : -0.15454134 eV + Time summed over all CPUs for potential: real work 4143.520 s, elapsed 4394.975 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842702 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.877 s, elapsed 12751.834 s + | Time get_set_full_local_matrix_scalapack: 1.951170 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.950 s + Finished solving standard eigenproblem + | Time : 21.608 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589834 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089087 eV (relative to internal zero) + | Occupation number: 1.99959142 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230836 eV (relative to internal zero) + | Occupation number: 0.61166386 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858252 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858634 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87286539 Ha -13298336.20256371 eV + | XC energy correction : -34227.91358223 Ha -931388.91711874 eV + | XC potential correction : 44477.83467930 Ha 1210303.46118583 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92698991 Ha 25876.03995381 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479948 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310459 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790407 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270356 eV + + Derived energy quantities: + | Kinetic energy : 852310.47187335 Ha 23192547.96352209 eV + | Electrostatic energy : -1657891.18152029 Ha -45113514.39950793 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294329 Ha -2.25700173 eV + | Sum of eigenvalues per atom : -26229.45996561 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.301 s + | Time get_set_full_local_matrix_scalapack: 1.915858 s + Time summed over all CPUs for getting density from density matrix: real work 18236.557 s, elapsed 19900.908 s + Integration grid: deviation in total charge ( - N_e) = 3.838068E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7153E-05 + | Change of sum of eigenvalues : -0.3219E-01 eV + | Change of total energy : -0.2756E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.878 s 119.846 s + | Charge density update : 43.661 s 43.663 s + | Density mixing & preconditioning : 8.011 s 7.967 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 25.008 s 25.010 s + | Solution of K.-S. eqns. : 34.367 s 34.372 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240614, Time : 222648.999 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000006819 + | Charge integration error : 0.0000006819 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.370912E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.370871E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144434 eV/Angstrom + | Dipole correction potential jump : -0.15453403 eV + Time summed over all CPUs for potential: real work 4143.310 s, elapsed 4397.505 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842703 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.395 s, elapsed 12756.481 s + | Time get_set_full_local_matrix_scalapack: 1.972815 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.025 s + Finished solving standard eigenproblem + | Time : 21.658 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97589988 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089182 eV (relative to internal zero) + | Occupation number: 1.99959129 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97230971 eV (relative to internal zero) + | Occupation number: 0.61164527 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858211 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858593 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87363214 Ha -13298336.22342804 eV + | XC energy correction : -34227.91357790 Ha -931388.91700088 eV + | XC potential correction : 44477.83467351 Ha 1210303.46102837 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92775812 Ha 25876.06085783 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479950 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310450 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790400 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270349 eV + + Derived energy quantities: + | Kinetic energy : 852310.47165677 Ha 23192547.95762877 eV + | Electrostatic energy : -1657891.18130804 Ha -45113514.39373238 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294330 Ha -2.25700216 eV + | Sum of eigenvalues per atom : -26229.46000676 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.837581 s + Time summed over all CPUs for getting density from density matrix: real work 18229.585 s, elapsed 19930.340 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7345E-05 + | Change of sum of eigenvalues : -0.2086E-01 eV + | Change of total energy : 0.8870E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.031 s 120.001 s + | Charge density update : 43.644 s 43.646 s + | Density mixing & preconditioning : 8.013 s 7.972 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 25.017 s 25.018 s + | Solution of K.-S. eqns. : 34.519 s 34.525 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240614, Time : 222849.052 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000003534 + | Charge integration error : 0.0000003534 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.157684E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.157947E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144434 eV/Angstrom + | Dipole correction potential jump : -0.15453305 eV + Time summed over all CPUs for potential: real work 4142.744 s, elapsed 4394.624 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842704 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.580 s, elapsed 12754.074 s + | Time get_set_full_local_matrix_scalapack: 1.969368 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590055 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089255 eV (relative to internal zero) + | Occupation number: 1.99959130 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231039 eV (relative to internal zero) + | Occupation number: 0.61164606 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858217 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858599 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87401156 Ha -13298336.23375249 eV + | XC energy correction : -34227.91357408 Ha -931388.91689695 eV + | XC potential correction : 44477.83466846 Ha 1210303.46089082 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92813877 Ha 25876.07121587 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479950 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310452 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790402 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270351 eV + + Derived energy quantities: + | Kinetic energy : 852310.47151485 Ha 23192547.95376701 eV + | Electrostatic energy : -1657891.18116995 Ha -45113514.38997459 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294331 Ha -2.25700228 eV + | Sum of eigenvalues per atom : -26229.46002713 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.308 s + | Time get_set_full_local_matrix_scalapack: 1.900984 s + Time summed over all CPUs for getting density from density matrix: real work 18194.924 s, elapsed 19916.967 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4686E-05 + | Change of sum of eigenvalues : -0.1032E-01 eV + | Change of total energy : -0.2217E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.801 s 119.764 s + | Charge density update : 43.680 s 43.683 s + | Density mixing & preconditioning : 8.018 s 7.970 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.691 s 8.692 s + | Integration : 25.012 s 25.014 s + | Solution of K.-S. eqns. : 34.261 s 34.265 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240614, Time : 223048.867 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001718 + | Charge integration error : 0.0000001718 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.103944E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.104214E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144432 eV/Angstrom + | Dipole correction potential jump : -0.15453119 eV + Time summed over all CPUs for potential: real work 4142.458 s, elapsed 4395.323 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842705 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.320 s, elapsed 12749.815 s + | Time get_set_full_local_matrix_scalapack: 1.958301 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.880 s + Finished solving standard eigenproblem + | Time : 21.593 s + Finished back-transformation of eigenvectors + | Time : 3.071 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590075 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089277 eV (relative to internal zero) + | Occupation number: 1.99959131 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231048 eV (relative to internal zero) + | Occupation number: 0.61163531 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858229 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858610 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87407358 Ha -13298336.23544024 eV + | XC energy correction : -34227.91357168 Ha -931388.91683164 eV + | XC potential correction : 44477.83466523 Ha 1210303.46080299 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92820162 Ha 25876.07292617 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479950 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310451 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790401 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270351 eV + + Derived energy quantities: + | Kinetic energy : 852310.47143669 Ha 23192547.95164007 eV + | Electrostatic energy : -1657891.18109418 Ha -45113514.38791294 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294331 Ha -2.25700238 eV + | Sum of eigenvalues per atom : -26229.46003045 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.903905 s + Time summed over all CPUs for getting density from density matrix: real work 18194.756 s, elapsed 19869.801 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4108E-05 + | Change of sum of eigenvalues : -0.1688E-02 eV + | Change of total energy : 0.1901E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.673 s 119.635 s + | Charge density update : 43.559 s 43.562 s + | Density mixing & preconditioning : 8.016 s 7.968 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 25.004 s 25.006 s + | Solution of K.-S. eqns. : 34.260 s 34.265 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240614, Time : 223248.552 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999994454 + | Charge integration error : -0.0000005546 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.643428E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.642075E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144437 eV/Angstrom + | Dipole correction potential jump : -0.15453703 eV + Time summed over all CPUs for potential: real work 4142.629 s, elapsed 4394.833 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842705 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.599 s, elapsed 12742.024 s + | Time get_set_full_local_matrix_scalapack: 1.961682 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.918 s + Finished solving standard eigenproblem + | Time : 21.501 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590102 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089308 eV (relative to internal zero) + | Occupation number: 1.99959132 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231097 eV (relative to internal zero) + | Occupation number: 0.61165771 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858211 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858593 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87434588 Ha -13298336.24285006 eV + | XC energy correction : -34227.91356962 Ha -931388.91677579 eV + | XC potential correction : 44477.83466251 Ha 1210303.46072901 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92847459 Ha 25876.08035402 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310460 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790409 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270358 eV + + Derived energy quantities: + | Kinetic energy : 852310.47136711 Ha 23192547.94974675 eV + | Electrostatic energy : -1657891.18102666 Ha -45113514.38607556 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294330 Ha -2.25700213 eV + | Sum of eigenvalues per atom : -26229.46004507 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.920576 s + Time summed over all CPUs for getting density from density matrix: real work 18199.835 s, elapsed 19837.019 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4472E-05 + | Change of sum of eigenvalues : -0.7410E-02 eV + | Change of total energy : -0.9187E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.673 s 119.636 s + | Charge density update : 43.565 s 43.567 s + | Density mixing & preconditioning : 8.021 s 7.975 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.714 s 8.715 s + | Integration : 24.989 s 24.990 s + | Solution of K.-S. eqns. : 34.242 s 34.246 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240614, Time : 223448.238 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000965 + | Charge integration error : 0.0000000965 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.190168E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.190058E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144436 eV/Angstrom + | Dipole correction potential jump : -0.15453616 eV + Time summed over all CPUs for potential: real work 4142.645 s, elapsed 4384.289 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.557 s, elapsed 12743.645 s + | Time get_set_full_local_matrix_scalapack: 1.947377 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.891 s + Finished solving standard eigenproblem + | Time : 21.453 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590086 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089304 eV (relative to internal zero) + | Occupation number: 1.99959134 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231070 eV (relative to internal zero) + | Occupation number: 0.61164646 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858233 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858615 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87417846 Ha -13298336.23829418 eV + | XC energy correction : -34227.91357005 Ha -931388.91678750 eV + | XC potential correction : 44477.83466304 Ha 1210303.46074352 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92830707 Ha 25876.07579551 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479950 eV + | --------------------------- + | Total energy : -839808.62322916 Ha -22852355.35310443 eV + | Total energy, T -> 0 : -839808.62340554 Ha -22852355.35790393 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270342 eV + + Derived energy quantities: + | Kinetic energy : 852310.47146666 Ha 23192547.95245552 eV + | Electrostatic energy : -1657891.18112577 Ha -45113514.38877246 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294329 Ha -2.25700185 eV + | Sum of eigenvalues per atom : -26229.46003608 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.362 s + | Time get_set_full_local_matrix_scalapack: 1.811025 s + Time summed over all CPUs for getting density from density matrix: real work 18200.269 s, elapsed 19903.127 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3417E-05 + | Change of sum of eigenvalues : 0.4556E-02 eV + | Change of total energy : 0.1647E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.598 s 119.561 s + | Charge density update : 43.621 s 43.624 s + | Density mixing & preconditioning : 8.020 s 7.974 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.694 s 8.695 s + | Integration : 24.992 s 24.994 s + | Solution of K.-S. eqns. : 34.129 s 34.133 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240614, Time : 223647.851 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999243 + | Charge integration error : -0.0000000757 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.744020E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148700E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.741388E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144437 eV/Angstrom + | Dipole correction potential jump : -0.15453687 eV + Time summed over all CPUs for potential: real work 4143.466 s, elapsed 4395.660 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.989 s, elapsed 12750.726 s + | Time get_set_full_local_matrix_scalapack: 1.921100 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.923 s + Finished solving standard eigenproblem + | Time : 21.476 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590104 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089299 eV (relative to internal zero) + | Occupation number: 1.99959129 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231091 eV (relative to internal zero) + | Occupation number: 0.61164938 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858208 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858590 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87426934 Ha -13298336.24076705 eV + | XC energy correction : -34227.91357186 Ha -931388.91683667 eV + | XC potential correction : 44477.83466540 Ha 1210303.46080755 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92839739 Ha 25876.07825342 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310452 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790401 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270351 eV + + Derived energy quantities: + | Kinetic energy : 852310.47158840 Ha 23192547.95576815 eV + | Electrostatic energy : -1657891.18124570 Ha -45113514.39203601 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294328 Ha -2.25700158 eV + | Sum of eigenvalues per atom : -26229.46004096 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.330 s + | Time get_set_full_local_matrix_scalapack: 1.902032 s + Time summed over all CPUs for getting density from density matrix: real work 18200.843 s, elapsed 19884.317 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2266E-05 + | Change of sum of eigenvalues : -0.2473E-02 eV + | Change of total energy : -0.8870E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.644 s 119.604 s + | Charge density update : 43.636 s 43.639 s + | Density mixing & preconditioning : 8.017 s 7.969 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 25.006 s 25.007 s + | Solution of K.-S. eqns. : 34.150 s 34.155 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240614, Time : 223847.507 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997383 + | Charge integration error : -0.0000002617 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.549071E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148701E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.552551E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144439 eV/Angstrom + | Dipole correction potential jump : -0.15453885 eV + Time summed over all CPUs for potential: real work 4143.260 s, elapsed 4395.617 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.021 s, elapsed 12749.906 s + | Time get_set_full_local_matrix_scalapack: 1.957655 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.899 s + Finished solving standard eigenproblem + | Time : 21.495 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590077 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089278 eV (relative to internal zero) + | Occupation number: 1.99959130 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231064 eV (relative to internal zero) + | Occupation number: 0.61164927 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858214 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858595 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87408119 Ha -13298336.23564739 eV + | XC energy correction : -34227.91357532 Ha -931388.91693083 eV + | XC potential correction : 44477.83466993 Ha 1210303.46093079 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92820818 Ha 25876.07310471 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310449 eV + | Total energy, T -> 0 : -839808.62340554 Ha -22852355.35790398 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270347 eV + + Derived energy quantities: + | Kinetic energy : 852310.47181672 Ha 23192547.96198114 eV + | Electrostatic energy : -1657891.18147056 Ha -45113514.39815480 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294326 Ha -2.25700104 eV + | Sum of eigenvalues per atom : -26229.46003086 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.314 s + | Time get_set_full_local_matrix_scalapack: 1.823664 s + Time summed over all CPUs for getting density from density matrix: real work 18199.156 s, elapsed 19883.714 s + Integration grid: deviation in total charge ( - N_e) = 3.456080E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1945E-05 + | Change of sum of eigenvalues : 0.5120E-02 eV + | Change of total energy : 0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.744 s 119.707 s + | Charge density update : 43.573 s 43.574 s + | Density mixing & preconditioning : 8.018 s 7.970 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 25.017 s 25.018 s + | Solution of K.-S. eqns. : 34.295 s 34.301 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 72 + + Date : 20240614, Time : 224047.268 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998540 + | Charge integration error : -0.0000001460 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.234950E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148701E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.235427E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144441 eV/Angstrom + | Dipole correction potential jump : -0.15454071 eV + Time summed over all CPUs for potential: real work 4143.304 s, elapsed 4397.474 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.966 s, elapsed 12748.420 s + | Time get_set_full_local_matrix_scalapack: 1.967779 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.861 s + Finished solving standard eigenproblem + | Time : 21.562 s + Finished back-transformation of eigenvectors + | Time : 3.078 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590065 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089268 eV (relative to internal zero) + | Occupation number: 1.99959131 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231057 eV (relative to internal zero) + | Occupation number: 0.61165379 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858212 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858594 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87403274 Ha -13298336.23432886 eV + | XC energy correction : -34227.91357632 Ha -931388.91695801 eV + | XC potential correction : 44477.83467122 Ha 1210303.46096603 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92815943 Ha 25876.07177812 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310451 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790401 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270349 eV + + Derived energy quantities: + | Kinetic energy : 852310.47185740 Ha 23192547.96308811 eV + | Electrostatic energy : -1657891.18151025 Ha -45113514.39923461 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294326 Ha -2.25700097 eV + | Sum of eigenvalues per atom : -26229.46002826 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.423 s + | Time get_set_full_local_matrix_scalapack: 1.794754 s + Time summed over all CPUs for getting density from density matrix: real work 18200.601 s, elapsed 19858.505 s + Integration grid: deviation in total charge ( - N_e) = 3.601599E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1550E-05 + | Change of sum of eigenvalues : 0.1319E-02 eV + | Change of total energy : -0.2534E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 72 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.698 s 119.668 s + | Charge density update : 43.581 s 43.583 s + | Density mixing & preconditioning : 8.021 s 7.977 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.711 s 8.712 s + | Integration : 25.005 s 25.006 s + | Solution of K.-S. eqns. : 34.231 s 34.239 s + | Total energy evaluation : 0.006 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 73 + + Date : 20240614, Time : 224246.993 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001157 + | Charge integration error : 0.0000001157 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.423139E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148701E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.422878E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144440 eV/Angstrom + | Dipole correction potential jump : -0.15454022 eV + Time summed over all CPUs for potential: real work 4142.651 s, elapsed 4396.224 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.810 s, elapsed 12743.701 s + | Time get_set_full_local_matrix_scalapack: 1.950210 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.878 s + Finished solving standard eigenproblem + | Time : 21.441 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590061 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089257 eV (relative to internal zero) + | Occupation number: 1.99959129 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231050 eV (relative to internal zero) + | Occupation number: 0.61165122 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858207 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858589 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87398978 Ha -13298336.23315990 eV + | XC energy correction : -34227.91357733 Ha -931388.91698544 eV + | XC potential correction : 44477.83467251 Ha 1210303.46100122 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92811618 Ha 25876.07060137 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310453 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790402 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270351 eV + + Derived energy quantities: + | Kinetic energy : 852310.47189830 Ha 23192547.96420106 eV + | Electrostatic energy : -1657891.18155014 Ha -45113514.40032014 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294326 Ha -2.25700104 eV + | Sum of eigenvalues per atom : -26229.46002596 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.821496 s + Time summed over all CPUs for getting density from density matrix: real work 18196.382 s, elapsed 19841.182 s + Integration grid: deviation in total charge ( - N_e) = 3.910827E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1254E-05 + | Change of sum of eigenvalues : 0.1169E-02 eV + | Change of total energy : -0.1584E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 73 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.439 s 119.397 s + | Charge density update : 43.465 s 43.467 s + | Density mixing & preconditioning : 8.014 s 7.962 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 24.992 s 24.993 s + | Solution of K.-S. eqns. : 34.132 s 34.138 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 74 + + Date : 20240614, Time : 224446.441 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999843 + | Charge integration error : -0.0000000157 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.724391E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148701E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.725744E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144441 eV/Angstrom + | Dipole correction potential jump : -0.15454130 eV + Time summed over all CPUs for potential: real work 4142.918 s, elapsed 4394.943 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.035 s, elapsed 12755.241 s + | Time get_set_full_local_matrix_scalapack: 1.954613 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.874 s + Finished solving standard eigenproblem + | Time : 21.410 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590036 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089244 eV (relative to internal zero) + | Occupation number: 1.99959132 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231027 eV (relative to internal zero) + | Occupation number: 0.61165310 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858216 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858598 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87385395 Ha -13298336.22946386 eV + | XC energy correction : -34227.91357838 Ha -931388.91701415 eV + | XC potential correction : 44477.83467389 Ha 1210303.46103871 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92798004 Ha 25876.06689659 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310449 eV + | Total energy, T -> 0 : -839808.62340554 Ha -22852355.35790398 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270346 eV + + Derived energy quantities: + | Kinetic energy : 852310.47193438 Ha 23192547.96518287 eV + | Electrostatic energy : -1657891.18158516 Ha -45113514.40127321 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294326 Ha -2.25700105 eV + | Sum of eigenvalues per atom : -26229.46001867 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.354 s + | Time get_set_full_local_matrix_scalapack: 1.910353 s + Time summed over all CPUs for getting density from density matrix: real work 18193.902 s, elapsed 19888.727 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1192E-05 + | Change of sum of eigenvalues : 0.3696E-02 eV + | Change of total energy : 0.4435E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 74 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.652 s 119.614 s + | Charge density update : 43.681 s 43.684 s + | Density mixing & preconditioning : 8.015 s 7.968 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.712 s 8.712 s + | Integration : 25.016 s 25.017 s + | Solution of K.-S. eqns. : 34.082 s 34.089 s + | Total energy evaluation : 0.004 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 75 + + Date : 20240614, Time : 224646.106 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001597 + | Charge integration error : 0.0000001597 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.165998E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148701E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.165963E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144440 eV/Angstrom + | Dipole correction potential jump : -0.15454034 eV + Time summed over all CPUs for potential: real work 4143.316 s, elapsed 4398.944 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.987 s, elapsed 12746.880 s + | Time get_set_full_local_matrix_scalapack: 1.952300 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.900 s + Finished solving standard eigenproblem + | Time : 21.386 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590036 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089236 eV (relative to internal zero) + | Occupation number: 1.99959130 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231025 eV (relative to internal zero) + | Occupation number: 0.61165121 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858211 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858593 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87383039 Ha -13298336.22882280 eV + | XC energy correction : -34227.91357954 Ha -931388.91704574 eV + | XC potential correction : 44477.83467540 Ha 1210303.46107963 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92795614 Ha 25876.06624629 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322916 Ha -22852355.35310440 eV + | Total energy, T -> 0 : -839808.62340554 Ha -22852355.35790389 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270338 eV + + Derived energy quantities: + | Kinetic energy : 852310.47196267 Ha 23192547.96595258 eV + | Electrostatic energy : -1657891.18161229 Ha -45113514.40201124 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294327 Ha -2.25700120 eV + | Sum of eigenvalues per atom : -26229.46001740 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.862141 s + Time summed over all CPUs for getting density from density matrix: real work 18196.286 s, elapsed 19804.066 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9480E-06 + | Change of sum of eigenvalues : 0.6411E-03 eV + | Change of total energy : 0.8553E-07 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 75 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.446 s 119.417 s + | Charge density & force component update : 43.424 s 43.426 s + | Density mixing : 8.010 s 7.963 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.700 s 8.701 s + | Hartree pot. SCF incomplete forces : 18.289 s 18.289 s + | Integration : 24.999 s 25.000 s + | Solution of K.-S. eqns. : 34.173 s 34.177 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.394 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 76 + + Date : 20240614, Time : 224845.570 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999688 + | Charge integration error : -0.0000000312 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.615796E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148701E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.615882E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144443 eV/Angstrom + | Dipole correction potential jump : -0.15454301 eV + Time summed over all CPUs for potential: real work 12436.539 s, elapsed 13177.765 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.943 s, elapsed 12750.075 s + | Time get_set_full_local_matrix_scalapack: 1.930952 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.875 s + Finished solving standard eigenproblem + | Time : 21.455 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590050 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089248 eV (relative to internal zero) + | Occupation number: 1.99959130 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231053 eV (relative to internal zero) + | Occupation number: 0.61166463 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858195 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858577 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87398925 Ha -13298336.23314540 eV + | XC energy correction : -34227.91357922 Ha -931388.91703682 eV + | XC potential correction : 44477.83467494 Ha 1210303.46106726 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92811511 Ha 25876.07057214 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479948 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310460 eV + | Total energy, T -> 0 : -839808.62340555 Ha -22852355.35790408 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358193 Ha -22852355.36270357 eV + + Derived energy quantities: + | Kinetic energy : 852310.47191361 Ha 23192547.96461765 eV + | Electrostatic energy : -1657891.18156356 Ha -45113514.40068542 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294328 Ha -2.25700135 eV + | Sum of eigenvalues per atom : -26229.46002593 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.311 s + | Time get_set_full_local_matrix_scalapack: 1.906697 s + Time summed over all CPUs for getting density from density matrix: real work 18198.664 s, elapsed 19831.532 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.817277 s + Evaluating density matrix + Finished density matrix calculation + | Time : 83.324 s + | Time get_set_full_local_matrix_scalapack: 2.243578 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.780623E-05 0.122390E+00 0.196216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.373475E-09 -0.136059E-03 0.459845E-02 + Hartree pot. SCF incomplete : 0.494375E-06 0.665572E-06 0.434633E-06 + Pulay + GGA : 0.791395E-05 -0.119576E+00 -0.197287E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.601720E-06 0.267870E-02 -0.611541E-02 + atom # 2 + Hellmann-Feynman : 0.828746E-01 0.478752E-01 0.146123E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460091E-03 -0.306576E-03 0.518793E-03 + Hartree pot. SCF incomplete : -0.138778E-06 -0.531647E-07 -0.179507E-05 + Pulay + GGA : -0.791528E-01 -0.457294E-01 -0.146697E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.326162E-02 0.183911E-02 -0.568724E-01 + atom # 3 + Hellmann-Feynman : -0.189604E-04 0.156931E+00 -0.420051E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261884E-08 0.370058E-04 -0.137702E-03 + Hartree pot. SCF incomplete : 0.394115E-06 0.290108E-06 0.167797E-05 + Pulay + GGA : 0.184160E-04 -0.156879E+00 0.422221E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.147693E-06 0.890680E-04 0.809753E-04 + atom # 4 + Hellmann-Feynman : -0.202972E-04 -0.505474E-04 -0.177487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179575E-08 0.126506E-06 -0.153503E-02 + Hartree pot. SCF incomplete : 0.205141E-07 -0.833022E-08 0.164777E-05 + Pulay + GGA : 0.194044E-04 0.916750E-05 0.149829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.870401E-06 -0.412618E-04 -0.291917E-01 + atom # 5 + Hellmann-Feynman : 0.792427E-01 0.456326E-01 -0.700341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208909E-05 0.247266E-05 -0.164656E-04 + Hartree pot. SCF incomplete : 0.149440E-06 0.670298E-07 0.267128E-05 + Pulay + GGA : -0.764750E-01 -0.440539E-01 0.654648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.276999E-02 0.158130E-02 -0.457075E-01 + atom # 6 + Hellmann-Feynman : -0.185296E-05 0.166718E-02 0.533806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494899E-07 0.136954E-04 0.110344E-03 + Hartree pot. SCF incomplete : 0.646267E-06 0.389891E-06 0.829611E-06 + Pulay + GGA : -0.322219E-05 -0.144080E-02 -0.533489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.437940E-05 0.240458E-03 0.427499E-03 + atom # 7 + Hellmann-Feynman : -0.260782E-04 -0.132633E-03 0.560373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126186E-07 0.283180E-06 0.236018E-03 + Hartree pot. SCF incomplete : -0.369900E-06 -0.189390E-06 0.172673E-05 + Pulay + GGA : 0.258388E-04 0.136493E-03 -0.559738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.621893E-06 0.395334E-05 0.871837E-03 + atom # 8 + Hellmann-Feynman : 0.324099E-01 0.185891E-01 -0.527341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112859E-04 0.653234E-05 -0.149983E-03 + Hartree pot. SCF incomplete : -0.898217E-06 -0.438822E-06 0.100919E-05 + Pulay + GGA : -0.323127E-01 -0.185251E-01 0.527691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.107588E-03 0.700266E-04 0.200922E-03 + atom # 9 + Hellmann-Feynman : -0.191416E-04 0.202509E+00 0.662637E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394425E-08 -0.600661E-05 0.352584E-03 + Hartree pot. SCF incomplete : -0.148014E-06 0.693652E-06 -0.106691E-05 + Pulay + GGA : 0.206700E-04 -0.201624E+00 -0.668053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.138434E-05 0.880238E-03 -0.506450E-02 + atom # 10 + Hellmann-Feynman : -0.252516E-05 -0.404759E-04 -0.435555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.333748E-07 -0.473164E-06 -0.260606E-03 + Hartree pot. SCF incomplete : -0.112119E-06 -0.788657E-07 0.949039E-06 + Pulay + GGA : 0.138840E-05 0.563285E-04 0.434236E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.121550E-05 0.153006E-04 -0.157897E-02 + atom # 11 + Hellmann-Feynman : 0.383213E-01 0.221202E-01 0.137610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267777E-04 -0.166363E-04 -0.155345E-03 + Hartree pot. SCF incomplete : 0.532327E-06 0.300346E-06 0.525879E-06 + Pulay + GGA : -0.378690E-01 -0.218392E-01 -0.140432E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.426122E-03 0.264703E-03 -0.297619E-02 + atom # 12 + Hellmann-Feynman : 0.425454E-03 -0.528252E+01 -0.525532E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119486E-05 0.125156E-01 0.167831E-01 + Hartree pot. SCF incomplete : -0.193639E-06 0.110777E-06 -0.133592E-05 + Pulay + GGA : -0.557814E-03 0.527842E+01 0.531634E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.131359E-03 0.841595E-02 0.777973E-01 + atom # 13 + Hellmann-Feynman : -0.110388E-03 -0.367840E-03 0.574571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129970E-06 0.662739E-06 0.157767E-02 + Hartree pot. SCF incomplete : -0.258695E-06 -0.148799E-06 0.309207E-05 + Pulay + GGA : 0.110636E-03 0.338954E-03 -0.583553E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.141285E-06 -0.283721E-04 -0.740156E-02 + atom # 14 + Hellmann-Feynman : -0.747093E-01 -0.435174E-01 -0.248259E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912976E-03 -0.517263E-03 -0.132569E-01 + Hartree pot. SCF incomplete : -0.579120E-06 -0.341862E-06 0.327286E-06 + Pulay + GGA : 0.780693E-01 0.454146E-01 0.253518E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.244646E-02 0.137957E-02 0.393304E-01 + atom # 15 + Hellmann-Feynman : -0.100798E+00 0.112247E+00 0.197718E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189685E-03 -0.233303E-03 0.489320E-02 + Hartree pot. SCF incomplete : 0.846568E-07 0.831211E-07 -0.248074E-06 + Pulay + GGA : 0.966859E-01 -0.107240E+00 -0.198645E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.392178E-02 0.477368E-02 -0.437623E-02 + atom # 16 + Hellmann-Feynman : -0.147911E-04 0.118369E+00 0.143946E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.487507E-07 -0.718437E-03 -0.982691E-03 + Hartree pot. SCF incomplete : -0.259273E-06 -0.157372E-06 -0.160306E-05 + Pulay + GGA : 0.142404E-04 -0.112241E+00 -0.144556E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.761204E-06 0.540980E-02 -0.620019E-01 + atom # 17 + Hellmann-Feynman : -0.726523E-01 -0.215774E-01 -0.102484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115334E-04 0.207551E-04 -0.974506E-04 + Hartree pot. SCF incomplete : 0.271422E-06 -0.312111E-06 0.122760E-05 + Pulay + GGA : 0.726391E-01 0.215774E-01 0.102633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.138526E-05 0.204521E-04 0.523655E-04 + atom # 18 + Hellmann-Feynman : -0.634645E-01 0.510291E-01 -0.185020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386272E-05 0.202243E-04 -0.155034E-02 + Hartree pot. SCF incomplete : -0.145774E-06 0.102191E-05 0.238365E-05 + Pulay + GGA : 0.611412E-01 -0.484251E-01 0.153271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.232730E-02 0.262528E-02 -0.332968E-01 + atom # 19 + Hellmann-Feynman : -0.129641E-04 0.921080E-02 -0.646270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946049E-08 0.211191E-04 -0.722686E-05 + Hartree pot. SCF incomplete : 0.230130E-06 -0.195244E-06 0.309585E-05 + Pulay + GGA : 0.116442E-04 -0.816800E-02 0.602416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.109922E-05 0.106373E-02 -0.438581E-01 + atom # 20 + Hellmann-Feynman : -0.604611E-01 -0.640379E-01 0.497203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522030E-05 0.317332E-05 0.110610E-03 + Hartree pot. SCF incomplete : 0.428961E-06 -0.928144E-07 0.155663E-05 + Pulay + GGA : 0.602805E-01 0.643666E-01 -0.496649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.174952E-03 0.331735E-03 0.665494E-03 + atom # 21 + Hellmann-Feynman : -0.321139E-01 0.149632E-01 0.496332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657924E-05 -0.602717E-05 0.203906E-03 + Hartree pot. SCF incomplete : 0.218343E-06 -0.352526E-06 0.149822E-05 + Pulay + GGA : 0.320274E-01 -0.149466E-01 -0.495753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.929267E-04 0.102163E-04 0.785044E-03 + atom # 22 + Hellmann-Feynman : 0.111431E-05 -0.454278E-01 -0.505285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.878963E-09 -0.753957E-05 -0.141842E-03 + Hartree pot. SCF incomplete : -0.228538E-06 -0.274265E-06 0.128325E-05 + Pulay + GGA : -0.171308E-05 0.455623E-01 0.505469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.826438E-06 0.126695E-03 0.430558E-04 + atom # 23 + Hellmann-Feynman : 0.914454E-01 0.293445E-01 0.785097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115110E-04 -0.185488E-04 0.351119E-03 + Hartree pot. SCF incomplete : -0.218747E-06 -0.468644E-07 -0.133572E-06 + Pulay + GGA : -0.914451E-01 -0.282335E-01 -0.787649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.115991E-04 0.109239E-02 -0.220018E-02 + atom # 24 + Hellmann-Feynman : 0.400884E-01 -0.430150E-01 -0.515000E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233452E-04 -0.506466E-06 -0.248032E-03 + Hartree pot. SCF incomplete : -0.569209E-07 0.222001E-06 0.631913E-06 + Pulay + GGA : -0.403243E-01 0.435035E-01 0.514227E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.212682E-03 0.488179E-03 -0.102002E-02 + atom # 25 + Hellmann-Feynman : 0.149116E-04 -0.607530E-01 0.856613E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191666E-07 -0.149242E-04 -0.169977E-03 + Hartree pot. SCF incomplete : 0.296224E-06 -0.241052E-06 0.302610E-06 + Pulay + GGA : -0.158503E-04 0.619604E-01 -0.877747E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.623344E-06 0.119222E-02 -0.228315E-02 + atom # 26 + Hellmann-Feynman : 0.185409E+00 -0.370420E+00 -0.145753E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190792E-02 -0.748730E-03 0.445933E-02 + Hartree pot. SCF incomplete : -0.832725E-06 0.140527E-05 -0.329425E-05 + Pulay + GGA : -0.189242E+00 0.376833E+00 0.146525E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.192609E-02 0.566516E-02 0.816822E-01 + atom # 27 + Hellmann-Feynman : -0.746039E-01 0.278207E+00 0.241044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116566E-03 0.173386E-03 0.205481E-02 + Hartree pot. SCF incomplete : -0.780058E-07 -0.427994E-06 0.196692E-05 + Pulay + GGA : 0.746698E-01 -0.278127E+00 -0.248913E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.182390E-03 0.253325E-03 -0.581314E-02 + atom # 28 + Hellmann-Feynman : 0.556493E-04 -0.909012E+00 -0.120548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160940E-05 0.215052E-03 -0.468438E-02 + Hartree pot. SCF incomplete : -0.124727E-06 -0.163518E-05 0.687812E-06 + Pulay + GGA : -0.326458E-04 0.909006E+00 0.126226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.244881E-04 0.207297E-03 0.520911E-01 + atom # 29 + Hellmann-Feynman : -0.310523E-03 0.178802E-01 0.191466E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223177E-03 -0.425375E-04 0.533405E-02 + Hartree pot. SCF incomplete : 0.221623E-07 -0.151840E-06 0.499006E-07 + Pulay + GGA : -0.986660E-04 -0.177774E-01 -0.192332E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.185990E-03 0.600918E-04 -0.333137E-02 + atom # 30 + Hellmann-Feynman : -0.255174E-01 0.133675E+00 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420570E-04 -0.761869E-03 -0.199429E-02 + Hartree pot. SCF incomplete : -0.288865E-06 -0.314444E-07 -0.198093E-05 + Pulay + GGA : 0.236917E-01 -0.128481E+00 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.178396E-02 0.443142E-02 -0.677985E-01 + atom # 31 + Hellmann-Feynman : 0.587004E-01 -0.217912E-01 -0.141597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769648E-05 0.475881E-05 -0.784483E-04 + Hartree pot. SCF incomplete : -0.539922E-06 -0.308447E-06 0.134003E-05 + Pulay + GGA : -0.586617E-01 0.218096E-01 0.141670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.458890E-04 0.228490E-04 -0.452369E-05 + atom # 32 + Hellmann-Feynman : -0.254491E-01 0.499231E-01 -0.208035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262579E-04 0.132742E-04 -0.153418E-02 + Hartree pot. SCF incomplete : 0.238222E-06 0.108155E-06 0.202743E-05 + Pulay + GGA : 0.241462E-01 -0.487220E-01 0.177627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.132889E-02 0.121450E-02 -0.319396E-01 + atom # 33 + Hellmann-Feynman : -0.416661E-02 0.653092E-01 -0.668799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.926503E-06 -0.138396E-05 0.249151E-05 + Hartree pot. SCF incomplete : 0.396790E-06 -0.122117E-06 0.257404E-05 + Pulay + GGA : 0.545437E-02 -0.639408E-01 0.626769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.128723E-02 0.136684E-02 -0.420258E-01 + atom # 34 + Hellmann-Feynman : 0.297577E-01 0.205540E-01 0.537764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239133E-05 0.187281E-04 0.873688E-04 + Hartree pot. SCF incomplete : 0.523483E-06 0.882493E-07 0.210432E-05 + Pulay + GGA : -0.300724E-01 -0.204171E-01 -0.536706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.316595E-03 0.155678E-03 0.114783E-02 + atom # 35 + Hellmann-Feynman : 0.144571E-01 -0.561822E-02 0.451167E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405886E-05 -0.155937E-04 0.171443E-03 + Hartree pot. SCF incomplete : -0.388849E-08 0.164856E-06 0.176497E-05 + Pulay + GGA : -0.144741E-01 0.568209E-02 -0.450608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.210882E-04 0.484318E-04 0.732094E-03 + atom # 36 + Hellmann-Feynman : -0.503728E-01 0.339910E-01 -0.453381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433129E-05 -0.352630E-05 -0.123107E-03 + Hartree pot. SCF incomplete : 0.231819E-06 0.517879E-06 0.957697E-06 + Pulay + GGA : 0.502743E-01 -0.338327E-01 0.453822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.102584E-03 0.155299E-03 0.318255E-03 + atom # 37 + Hellmann-Feynman : 0.675570E-01 -0.102267E+00 0.595895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104568E-04 0.124457E-05 0.260306E-03 + Hartree pot. SCF incomplete : 0.143549E-06 0.105029E-06 0.618290E-06 + Pulay + GGA : -0.678117E-01 0.102588E+00 -0.596160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.244147E-03 0.322219E-03 -0.407677E-05 + atom # 38 + Hellmann-Feynman : -0.836858E-02 0.574383E-01 -0.489207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.525069E-05 -0.921743E-05 -0.229580E-03 + Hartree pot. SCF incomplete : -0.126404E-07 -0.800968E-07 0.674428E-06 + Pulay + GGA : 0.810210E-02 -0.570006E-01 0.489698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.261242E-03 0.428352E-03 0.262318E-03 + atom # 39 + Hellmann-Feynman : -0.104826E+00 0.464737E-01 0.149950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188568E-04 0.402246E-05 -0.130346E-03 + Hartree pot. SCF incomplete : 0.260165E-06 -0.202307E-06 0.275058E-06 + Pulay + GGA : 0.104574E+00 -0.454570E-01 -0.150335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.270603E-03 0.102044E-02 -0.515553E-03 + atom # 40 + Hellmann-Feynman : 0.239030E-01 -0.106341E+00 -0.141811E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485898E-04 -0.402675E-04 0.639075E-02 + Hartree pot. SCF incomplete : 0.439283E-06 0.589040E-07 -0.221255E-05 + Pulay + GGA : -0.231945E-01 0.105936E+00 0.142634E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.660400E-03 -0.444883E-03 0.886865E-01 + atom # 41 + Hellmann-Feynman : 0.941572E-01 -0.179126E+00 0.266623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199914E-04 0.104635E-04 0.184264E-02 + Hartree pot. SCF incomplete : -0.111853E-06 0.153895E-06 0.306130E-06 + Pulay + GGA : -0.938859E-01 0.179303E+00 -0.271430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.251132E-03 0.187732E-03 -0.296414E-02 + atom # 42 + Hellmann-Feynman : 0.269905E-01 -0.941130E-01 -0.211082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978838E-03 0.857015E-03 -0.696531E-02 + Hartree pot. SCF incomplete : -0.206354E-06 -0.152759E-06 0.296252E-06 + Pulay + GGA : -0.276625E-01 0.930452E-01 0.217535E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.306695E-03 -0.210871E-03 0.575679E-01 + atom # 43 + Hellmann-Feynman : 0.151450E-01 -0.897148E-02 0.191483E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.909732E-04 0.185989E-03 0.533375E-02 + Hartree pot. SCF incomplete : -0.142830E-06 0.928630E-07 0.665993E-07 + Pulay + GGA : -0.152572E-01 0.856217E-02 -0.192348E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.214278E-04 -0.223232E-03 -0.331930E-02 + atom # 44 + Hellmann-Feynman : 0.444585E-01 0.257940E-01 0.142751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201434E-03 -0.157111E-03 -0.300546E-02 + Hartree pot. SCF incomplete : 0.405814E-06 0.214633E-06 -0.189598E-05 + Pulay + GGA : -0.428852E-01 -0.248875E-01 -0.143426E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.137221E-02 0.749600E-03 -0.705099E-01 + atom # 45 + Hellmann-Feynman : 0.105002E-01 0.617164E-01 -0.141475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.759252E-05 0.552344E-05 -0.783646E-04 + Hartree pot. SCF incomplete : -0.507066E-06 -0.302848E-06 0.128423E-05 + Pulay + GGA : -0.104686E-01 -0.616884E-01 0.141544E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.387690E-04 0.331987E-04 -0.815988E-05 + atom # 46 + Hellmann-Feynman : -0.309000E-01 -0.178189E-01 -0.193639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227274E-06 0.275504E-07 -0.151605E-02 + Hartree pot. SCF incomplete : 0.318369E-06 0.199653E-06 0.131396E-05 + Pulay + GGA : 0.286539E-01 0.164775E-01 0.165866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224600E-02 -0.134116E-02 -0.292876E-01 + atom # 47 + Hellmann-Feynman : 0.932342E-02 0.540280E-02 -0.759553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388237E-05 -0.107762E-05 0.170277E-04 + Hartree pot. SCF incomplete : 0.172926E-06 0.129221E-06 0.211799E-05 + Pulay + GGA : -0.814820E-02 -0.473822E-02 0.715990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.117151E-02 0.663637E-03 -0.435439E-01 + atom # 48 + Hellmann-Feynman : 0.325881E-01 0.155459E-01 0.537799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150565E-04 -0.114402E-04 0.875033E-04 + Hartree pot. SCF incomplete : 0.322133E-06 0.402626E-06 0.211717E-05 + Pulay + GGA : -0.326415E-01 -0.158593E-01 -0.536738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.380002E-04 -0.324479E-03 0.115072E-02 + atom # 49 + Hellmann-Feynman : -0.234747E-01 -0.134797E-01 0.459977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.782853E-05 -0.405297E-05 0.203780E-03 + Hartree pot. SCF incomplete : 0.258475E-06 0.110199E-06 0.146772E-05 + Pulay + GGA : 0.234313E-01 0.134624E-01 -0.459442E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.509940E-04 -0.212369E-04 0.740272E-03 + atom # 50 + Hellmann-Feynman : 0.971642E-01 0.561455E-01 -0.466640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102401E-04 -0.587306E-05 -0.117905E-03 + Hartree pot. SCF incomplete : -0.310788E-07 -0.703086E-07 0.816425E-06 + Pulay + GGA : -0.972075E-01 -0.561607E-01 0.466896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.535906E-04 -0.211958E-04 0.138618E-03 + atom # 51 + Hellmann-Feynman : -0.548629E-01 0.109584E+00 0.596028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641002E-05 0.832122E-05 0.260310E-03 + Hartree pot. SCF incomplete : 0.167617E-06 0.619334E-07 0.612498E-06 + Pulay + GGA : 0.549890E-01 -0.109936E+00 -0.596297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : 0.132625E-03 -0.343218E-03 -0.830560E-05 + atom # 52 + Hellmann-Feynman : 0.439800E-01 0.255143E-01 -0.462223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174808E-04 0.929401E-05 -0.292334E-03 + Hartree pot. SCF incomplete : 0.270703E-06 0.165620E-06 0.985867E-06 + Pulay + GGA : -0.442422E-01 -0.256471E-01 0.463547E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.244426E-03 -0.123310E-03 0.103331E-02 + atom # 53 + Hellmann-Feynman : 0.329614E-01 0.190907E-01 0.177574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299445E-05 0.401443E-06 -0.149563E-03 + Hartree pot. SCF incomplete : -0.438590E-07 -0.139620E-07 0.120456E-06 + Pulay + GGA : -0.331420E-01 -0.191705E-01 -0.177081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.177671E-03 -0.794075E-04 0.343122E-03 + atom # 54 + Hellmann-Feynman : -0.800379E-01 0.737367E-01 -0.141809E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.889457E-04 0.355334E-04 0.637570E-02 + Hartree pot. SCF incomplete : 0.263485E-06 0.344612E-06 -0.220368E-05 + Pulay + GGA : 0.800158E-01 -0.729093E-01 0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.110737E-03 0.863253E-03 0.886990E-01 + atom # 55 + Hellmann-Feynman : 0.264050E-01 0.151362E-01 0.194378E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359769E-04 -0.211949E-04 0.200864E-02 + Hartree pot. SCF incomplete : 0.200922E-06 0.123182E-06 0.169903E-07 + Pulay + GGA : -0.266923E-01 -0.152801E-01 -0.198192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.323076E-03 -0.165031E-03 -0.180550E-02 + atom # 56 + Hellmann-Feynman : -0.416937E-01 -0.243300E-01 -0.174946E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574301E-03 0.341946E-03 -0.663146E-02 + Hartree pot. SCF incomplete : 0.180221E-06 0.104323E-06 -0.393814E-06 + Pulay + GGA : 0.409915E-01 0.238630E-01 0.181488E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.127737E-03 -0.124959E-03 0.587856E-01 + atom # 57 + Hellmann-Feynman : 0.465438E-01 -0.143188E+00 0.197719E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.908534E-04 0.252103E-03 0.489339E-02 + Hartree pot. SCF incomplete : 0.935170E-07 0.181699E-07 -0.215138E-06 + Pulay + GGA : -0.442663E-01 0.137123E+00 -0.198646E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.218678E-02 -0.581213E-02 -0.437763E-02 + atom # 58 + Hellmann-Feynman : 0.103120E+00 -0.885635E-01 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603398E-03 0.355706E-03 -0.199425E-02 + Hartree pot. SCF incomplete : -0.178449E-06 -0.267808E-06 -0.198078E-05 + Pulay + GGA : -0.995323E-01 0.843860E-01 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.298455E-02 -0.382205E-02 -0.678009E-01 + atom # 59 + Hellmann-Feynman : -0.551894E-01 -0.521837E-01 -0.102440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232813E-04 0.989968E-06 -0.974845E-04 + Hartree pot. SCF incomplete : -0.928335E-07 0.414075E-06 0.116392E-05 + Pulay + GGA : 0.551789E-01 0.521709E-01 0.102597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.127237E-04 -0.113846E-04 0.613735E-04 + atom # 60 + Hellmann-Feynman : 0.302449E-01 -0.469054E-01 -0.208215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167415E-05 -0.291606E-04 -0.153402E-02 + Hartree pot. SCF incomplete : 0.212033E-06 0.155980E-06 0.207266E-05 + Pulay + GGA : -0.298293E-01 0.451188E-01 0.177803E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.414149E-03 -0.181559E-02 -0.319439E-01 + atom # 61 + Hellmann-Feynman : 0.544376E-01 -0.361383E-01 -0.668962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262184E-05 0.196857E-05 0.280377E-05 + Hartree pot. SCF incomplete : 0.972067E-07 0.416989E-06 0.256839E-05 + Pulay + GGA : -0.525957E-01 0.365482E-01 0.626920E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.183937E-02 0.412297E-03 -0.420362E-01 + atom # 62 + Hellmann-Feynman : -0.858898E-01 -0.203182E-01 0.497243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552209E-05 0.321903E-05 0.111357E-03 + Hartree pot. SCF incomplete : 0.114108E-06 0.440196E-06 0.162095E-05 + Pulay + GGA : 0.860808E-01 0.200093E-01 -0.496687E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.196606E-03 -0.305271E-03 0.668486E-03 + atom # 63 + Hellmann-Feynman : 0.221688E-02 0.154807E-01 0.451204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153773E-04 0.478436E-05 0.171609E-03 + Hartree pot. SCF incomplete : 0.173811E-06 -0.112757E-06 0.176161E-05 + Pulay + GGA : -0.218707E-02 -0.155111E-01 -0.450643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.146003E-04 -0.257030E-04 0.734450E-03 + atom # 64 + Hellmann-Feynman : 0.430372E-02 -0.606467E-01 -0.453428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.468071E-05 -0.237437E-05 -0.122944E-03 + Hartree pot. SCF incomplete : 0.567895E-06 -0.112327E-06 0.987707E-06 + Pulay + GGA : -0.422882E-02 0.605015E-01 0.453877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.707933E-04 -0.147662E-03 0.327320E-03 + atom # 65 + Hellmann-Feynman : 0.711340E-01 0.644578E-01 0.785124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133985E-04 0.235010E-04 0.349543E-03 + Hartree pot. SCF incomplete : -0.155046E-06 -0.173631E-06 -0.136947E-06 + Pulay + GGA : -0.701989E-01 -0.650096E-01 -0.787668E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.921470E-03 -0.528411E-03 -0.219445E-02 + atom # 66 + Hellmann-Feynman : 0.454991E-01 -0.359279E-01 -0.489231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493083E-05 0.909664E-05 -0.229065E-03 + Hartree pot. SCF incomplete : -0.924978E-07 0.393433E-07 0.662354E-06 + Pulay + GGA : -0.452581E-01 0.354992E-01 0.489725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.235907E-03 -0.419532E-03 0.265591E-03 + atom # 67 + Hellmann-Feynman : -0.120495E-01 -0.114057E+00 0.149957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663728E-05 -0.180250E-04 -0.131246E-03 + Hartree pot. SCF incomplete : -0.474990E-07 0.335546E-06 0.257987E-06 + Pulay + GGA : 0.127914E-01 0.113345E+00 -0.150345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.735216E-03 -0.729668E-03 -0.518802E-03 + atom # 68 + Hellmann-Feynman : -0.228296E+00 0.345369E+00 -0.145744E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318008E-03 0.208722E-02 0.443509E-02 + Hartree pot. SCF incomplete : 0.788332E-06 -0.143070E-05 -0.330238E-05 + Pulay + GGA : 0.231906E+00 -0.351784E+00 0.146517E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.392957E-02 -0.432978E-02 0.817429E-01 + atom # 69 + Hellmann-Feynman : -0.108097E+00 0.171147E+00 0.266881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155981E-05 -0.245134E-04 0.184279E-02 + Hartree pot. SCF incomplete : 0.666322E-07 -0.181092E-06 0.306369E-06 + Pulay + GGA : 0.108341E+00 -0.170966E+00 -0.271707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : 0.246000E-03 0.156687E-03 -0.298281E-02 + atom # 70 + Hellmann-Feynman : -0.678582E-01 0.700335E-01 -0.211080E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121435E-02 0.447851E-03 -0.697751E-02 + Hartree pot. SCF incomplete : -0.248846E-06 -0.961438E-07 0.299017E-06 + Pulay + GGA : 0.666416E-01 -0.701686E-01 0.217536E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.248720E-05 0.312641E-03 0.575792E-01 + atom # 71 + Hellmann-Feynman : 0.105931E+00 -0.609690E-01 0.196211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101565E-03 0.397175E-04 0.459872E-02 + Hartree pot. SCF incomplete : 0.812875E-06 0.795634E-07 0.448082E-06 + Pulay + GGA : -0.103491E+00 0.595616E-01 -0.197283E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.233843E-02 -0.136761E-02 -0.612094E-02 + atom # 72 + Hellmann-Feynman : 0.102498E+00 -0.591477E-01 0.143945E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587505E-03 0.298229E-03 -0.983277E-03 + Hartree pot. SCF incomplete : -0.280479E-06 -0.137529E-06 -0.159762E-05 + Pulay + GGA : -0.971945E-01 0.560768E-01 -0.144556E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.471592E-02 -0.277285E-02 -0.620061E-01 + atom # 73 + Hellmann-Feynman : 0.135904E+00 -0.785606E-01 -0.420100E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314500E-04 -0.172739E-04 -0.137784E-03 + Hartree pot. SCF incomplete : 0.447943E-06 0.234214E-06 0.166629E-05 + Pulay + GGA : -0.135862E+00 0.785362E-01 0.422276E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.738482E-04 -0.413940E-04 0.814992E-04 + atom # 74 + Hellmann-Feynman : 0.125535E-01 -0.806457E-01 -0.184860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155139E-04 -0.132080E-04 -0.155019E-02 + Hartree pot. SCF incomplete : 0.807860E-06 -0.648668E-06 0.242538E-05 + Pulay + GGA : -0.114180E-01 0.772659E-01 0.153116E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.115180E-02 -0.339366E-02 -0.332918E-01 + atom # 75 + Hellmann-Feynman : 0.785881E-02 -0.460021E-02 -0.646256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170722E-04 -0.858480E-05 -0.690971E-05 + Hartree pot. SCF incomplete : -0.298736E-07 0.278787E-06 0.307020E-05 + Pulay + GGA : -0.694235E-02 0.405837E-02 0.602402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.933500E-03 -0.550146E-03 -0.438579E-01 + atom # 76 + Hellmann-Feynman : 0.144589E-02 -0.775914E-03 0.533931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116250E-04 -0.655954E-05 0.110555E-03 + Hartree pot. SCF incomplete : 0.669209E-06 0.345216E-06 0.855202E-06 + Pulay + GGA : -0.125680E-02 0.673491E-03 -0.533616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.201383E-03 -0.108637E-03 0.426675E-03 + atom # 77 + Hellmann-Feynman : -0.302596E-02 -0.352520E-01 0.496296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.844920E-05 -0.190896E-05 0.204110E-03 + Hartree pot. SCF incomplete : -0.227197E-06 0.406302E-06 0.145979E-05 + Pulay + GGA : 0.298840E-02 0.351654E-01 -0.495711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.462326E-04 -0.881202E-04 0.790535E-03 + atom # 78 + Hellmann-Feynman : -0.394797E-01 0.228674E-01 -0.505343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.620155E-05 0.378022E-05 -0.141509E-03 + Hartree pot. SCF incomplete : -0.416157E-06 -0.690189E-07 0.133256E-05 + Pulay + GGA : 0.395894E-01 -0.229261E-01 0.505529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.103053E-03 -0.550669E-04 0.463081E-04 + atom # 79 + Hellmann-Feynman : 0.175628E+00 -0.101480E+00 0.662679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531298E-05 0.570079E-05 0.354313E-03 + Hartree pot. SCF incomplete : 0.510031E-06 -0.469056E-06 -0.105785E-05 + Pulay + GGA : -0.174873E+00 0.101035E+00 -0.668081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.750763E-03 -0.439381E-03 -0.504872E-02 + atom # 80 + Hellmann-Feynman : -0.171508E-01 0.562655E-01 -0.515061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114493E-04 0.205978E-04 -0.247157E-03 + Hartree pot. SCF incomplete : 0.150767E-06 -0.172151E-06 0.607400E-06 + Pulay + GGA : 0.174538E-01 -0.567028E-01 0.514283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.314582E-03 -0.416945E-03 -0.102491E-02 + atom # 81 + Hellmann-Feynman : -0.527289E-01 0.305427E-01 0.855929E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130339E-04 0.749931E-05 -0.168338E-03 + Hartree pot. SCF incomplete : -0.644931E-07 0.356781E-06 0.267251E-06 + Pulay + GGA : 0.537753E-01 -0.311394E-01 -0.877098E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.103332E-02 -0.588898E-03 -0.228497E-02 + atom # 82 + Hellmann-Feynman : -0.457534E+01 0.264195E+01 -0.525706E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108345E-01 -0.622546E-02 0.167957E-01 + Hartree pot. SCF incomplete : -0.812727E-08 -0.230287E-06 -0.133569E-05 + Pulay + GGA : 0.457187E+01 -0.263997E+01 0.531810E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.736214E-02 -0.424466E-02 0.778326E-01 + atom # 83 + Hellmann-Feynman : 0.204188E+00 -0.203727E+00 0.240972E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207619E-03 0.202514E-04 0.204965E-02 + Hartree pot. SCF incomplete : -0.414183E-06 0.139318E-06 0.196615E-05 + Pulay + GGA : -0.204132E+00 0.203752E+00 -0.248821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.263195E-03 0.461291E-04 -0.579718E-02 + atom # 84 + Hellmann-Feynman : -0.786876E+00 0.454085E+00 -0.120530E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180265E-03 -0.800902E-04 -0.468584E-02 + Hartree pot. SCF incomplete : -0.147293E-05 0.711868E-06 0.683403E-06 + Pulay + GGA : 0.786868E+00 -0.454097E+00 0.126210E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.170994E-03 -0.915831E-04 0.521159E-01 + atom # 85 + Hellmann-Feynman : 0.146355E+00 0.845901E-01 0.194803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311638E-03 -0.198669E-03 0.486596E-02 + Hartree pot. SCF incomplete : -0.391414E-07 -0.162688E-07 -0.106881E-06 + Pulay + GGA : -0.140000E+00 -0.809214E-01 -0.195938E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.604312E-02 0.347004E-02 -0.648400E-02 + atom # 86 + Hellmann-Feynman : 0.148901E+00 -0.210552E-01 0.144426E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703463E-03 -0.205389E-03 -0.122653E-02 + Hartree pot. SCF incomplete : -0.141075E-06 -0.440315E-06 -0.120492E-05 + Pulay + GGA : -0.142037E+00 0.206117E-01 -0.145045E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.616040E-02 -0.649332E-03 -0.631293E-01 + atom # 87 + Hellmann-Feynman : -0.254636E-02 -0.141151E-02 -0.793670E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279801E-04 0.168601E-04 -0.106677E-03 + Hartree pot. SCF incomplete : -0.241425E-05 -0.139813E-05 0.354839E-06 + Pulay + GGA : 0.254211E-02 0.141129E-02 0.795033E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.213104E-04 0.152425E-04 0.299322E-04 + atom # 88 + Hellmann-Feynman : 0.759309E-01 0.293240E-01 -0.185028E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193537E-04 -0.655758E-05 -0.155034E-02 + Hartree pot. SCF incomplete : 0.150708E-05 0.267639E-06 0.322190E-05 + Pulay + GGA : -0.724802E-01 -0.286803E-01 0.153277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.347157E-02 0.637421E-03 -0.332984E-01 + atom # 89 + Hellmann-Feynman : 0.537195E-01 -0.130844E-01 -0.647260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268546E-04 0.134753E-04 -0.257207E-05 + Hartree pot. SCF incomplete : 0.915755E-06 0.388416E-06 0.378672E-05 + Pulay + GGA : -0.521328E-01 0.122420E-01 0.605846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.161445E-02 -0.828577E-03 -0.414123E-01 + atom # 90 + Hellmann-Feynman : -0.779725E-01 -0.450459E-01 0.515763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102545E-04 0.604481E-05 0.121872E-03 + Hartree pot. SCF incomplete : 0.210624E-06 0.133237E-06 0.255534E-05 + Pulay + GGA : 0.782801E-01 0.452270E-01 -0.515166E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.318151E-03 0.187363E-03 0.721354E-03 + atom # 91 + Hellmann-Feynman : 0.289564E-01 0.202400E-01 0.496338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193902E-05 0.910305E-05 0.204084E-03 + Hartree pot. SCF incomplete : -0.177198E-05 0.386429E-06 0.178368E-05 + Pulay + GGA : -0.288989E-01 -0.201670E-01 -0.495756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.538005E-04 0.825160E-04 0.787786E-03 + atom # 92 + Hellmann-Feynman : -0.173059E-01 -0.657768E-01 -0.485813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.699347E-05 0.109944E-04 -0.123571E-03 + Hartree pot. SCF incomplete : -0.258735E-05 -0.237705E-05 0.347505E-05 + Pulay + GGA : 0.175303E-01 0.658323E-01 0.486207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.214862E-03 0.641613E-04 0.274509E-03 + atom # 93 + Hellmann-Feynman : 0.518500E-01 0.297534E-01 0.803652E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105824E-04 -0.745045E-05 0.265517E-03 + Hartree pot. SCF incomplete : 0.376168E-07 0.340554E-07 -0.125931E-05 + Pulay + GGA : -0.515916E-01 -0.295906E-01 -0.806810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.247935E-03 0.155372E-03 -0.289304E-02 + atom # 94 + Hellmann-Feynman : -0.573806E-01 -0.132856E-01 -0.515017E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117572E-04 -0.206935E-04 -0.247909E-03 + Hartree pot. SCF incomplete : 0.664302E-06 0.321384E-06 0.155321E-06 + Pulay + GGA : 0.579179E-01 0.132557E-01 0.514244E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.526220E-03 -0.502537E-04 -0.102105E-02 + atom # 95 + Hellmann-Feynman : -0.491463E-02 -0.301786E-01 0.179752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121026E-04 -0.290790E-05 -0.173874E-03 + Hartree pot. SCF incomplete : -0.456447E-07 -0.251914E-06 0.246657E-06 + Pulay + GGA : 0.549219E-02 0.301748E-01 -0.180301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.589618E-03 -0.689728E-05 -0.723121E-03 + atom # 96 + Hellmann-Feynman : -0.100182E+01 -0.577499E+00 -0.137375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517178E-02 -0.293828E-02 0.583934E-02 + Hartree pot. SCF incomplete : 0.728659E-06 0.423548E-06 -0.310815E-05 + Pulay + GGA : 0.101855E+01 0.587048E+00 0.138060E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.115574E-01 0.661138E-02 0.743334E-01 + atom # 97 + Hellmann-Feynman : 0.278438E+00 -0.750277E-01 0.241144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908728E-04 -0.188676E-03 0.204494E-02 + Hartree pot. SCF incomplete : -0.540660E-06 -0.218693E-06 0.206461E-05 + Pulay + GGA : -0.278419E+00 0.749475E-01 -0.249000E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.108635E-03 -0.269122E-03 -0.580924E-02 + atom # 98 + Hellmann-Feynman : -0.243655E+00 -0.301380E-01 -0.198627E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.679941E-03 -0.184025E-02 -0.842343E-02 + Hartree pot. SCF incomplete : -0.430825E-06 -0.541462E-06 0.506011E-06 + Pulay + GGA : 0.244615E+00 0.318220E-01 0.204946E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.279060E-03 -0.156767E-03 0.547698E-01 + atom # 99 + Hellmann-Feynman : 0.100789E+00 0.112264E+00 0.197716E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189752E-03 -0.233323E-03 0.489316E-02 + Hartree pot. SCF incomplete : 0.197673E-06 -0.455017E-07 -0.262799E-06 + Pulay + GGA : -0.966774E-01 -0.107257E+00 -0.198643E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.392183E-02 0.477361E-02 -0.437613E-02 + atom # 100 + Hellmann-Feynman : 0.562643E-01 0.139521E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494052E-03 -0.567171E-03 -0.122642E-02 + Hartree pot. SCF incomplete : -0.451953E-06 0.112365E-06 -0.119607E-05 + Pulay + GGA : -0.532121E-01 -0.133355E+00 -0.145042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.255773E-02 0.559905E-02 -0.631418E-01 + atom # 101 + Hellmann-Feynman : 0.726576E-01 -0.215722E-01 -0.102468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115245E-04 0.207601E-04 -0.974548E-04 + Hartree pot. SCF incomplete : -0.149189E-05 -0.101897E-07 -0.389660E-06 + Pulay + GGA : -0.726427E-01 0.215714E-01 0.102619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.181180E-05 0.199747E-04 0.535021E-04 + atom # 102 + Hellmann-Feynman : 0.634049E-01 0.510164E-01 -0.185010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.386383E-05 0.202249E-04 -0.155035E-02 + Hartree pot. SCF incomplete : 0.100043E-05 0.116852E-05 0.320211E-05 + Pulay + GGA : -0.610848E-01 -0.484132E-01 0.153261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.232497E-02 0.262456E-02 -0.332966E-01 + atom # 103 + Hellmann-Feynman : 0.155655E-01 0.530597E-01 -0.647286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239466E-04 0.184239E-04 -0.259688E-05 + Hartree pot. SCF incomplete : 0.810239E-06 0.546767E-06 0.380151E-05 + Pulay + GGA : -0.154876E-01 -0.512891E-01 0.605869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.102667E-03 0.178958E-02 -0.414161E-01 + atom # 104 + Hellmann-Feynman : 0.604832E-01 -0.640418E-01 0.497200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521285E-05 0.310329E-05 0.110610E-03 + Hartree pot. SCF incomplete : -0.113050E-07 -0.719971E-07 0.206942E-05 + Pulay + GGA : -0.603043E-01 0.643743E-01 -0.496647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.173641E-03 0.335493E-03 0.665791E-03 + atom # 105 + Hellmann-Feynman : 0.320924E-01 0.149830E-01 0.496327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.656270E-05 -0.602720E-05 0.203892E-03 + Hartree pot. SCF incomplete : -0.515899E-06 -0.166516E-05 0.184442E-05 + Pulay + GGA : -0.320057E-01 -0.149648E-01 -0.495748E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.927526E-04 0.104767E-04 0.785543E-03 + atom # 106 + Hellmann-Feynman : -0.656844E-01 0.178212E-01 -0.485626E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.580805E-05 -0.120051E-04 -0.123609E-03 + Hartree pot. SCF incomplete : -0.350025E-05 -0.105123E-05 0.352428E-05 + Pulay + GGA : 0.658392E-01 -0.176469E-01 0.486015E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.157165E-03 0.161207E-03 0.269071E-03 + atom # 107 + Hellmann-Feynman : -0.914625E-01 0.293528E-01 0.785097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114888E-04 -0.185766E-04 0.351244E-03 + Hartree pot. SCF incomplete : 0.756013E-07 0.965373E-09 -0.647298E-06 + Pulay + GGA : 0.914624E-01 -0.282412E-01 -0.787652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.115121E-04 0.109300E-02 -0.220447E-02 + atom # 108 + Hellmann-Feynman : -0.401064E-01 -0.430135E-01 -0.514983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232770E-04 -0.534899E-06 -0.248039E-03 + Hartree pot. SCF incomplete : 0.639295E-06 0.409146E-06 0.175943E-06 + Pulay + GGA : 0.403382E-01 0.435028E-01 0.514213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.209165E-03 0.489165E-03 -0.101878E-02 + atom # 109 + Hellmann-Feynman : -0.286702E-01 0.108064E-01 0.179809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543148E-05 0.103155E-04 -0.173479E-03 + Hartree pot. SCF incomplete : -0.232839E-06 0.863441E-07 0.257661E-06 + Pulay + GGA : 0.289371E-01 -0.102944E-01 -0.180357E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.272145E-03 0.522411E-03 -0.721418E-03 + atom # 110 + Hellmann-Feynman : -0.185360E+00 -0.370696E+00 -0.145755E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190718E-02 -0.751734E-03 0.446229E-02 + Hartree pot. SCF incomplete : 0.489755E-06 0.148190E-05 -0.322839E-05 + Pulay + GGA : 0.189096E+00 0.377230E+00 0.146526E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.182969E-02 0.578337E-02 0.815883E-01 + atom # 111 + Hellmann-Feynman : 0.745363E-01 0.278230E+00 0.241082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116920E-03 0.173265E-03 0.205506E-02 + Hartree pot. SCF incomplete : -0.456214E-06 -0.361047E-06 0.204427E-05 + Pulay + GGA : -0.745999E-01 -0.278149E+00 -0.248951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.180919E-03 0.253151E-03 -0.581211E-02 + atom # 112 + Hellmann-Feynman : -0.147731E+00 -0.196221E+00 -0.198668E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194579E-02 0.341466E-03 -0.843052E-02 + Hartree pot. SCF incomplete : -0.672427E-06 -0.907687E-07 0.505983E-06 + Pulay + GGA : 0.149693E+00 0.196173E+00 0.204989E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.152863E-04 0.293494E-03 0.547767E-01 + atom # 113 + Hellmann-Feynman : -0.581517E-05 0.184142E+00 0.187134E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268693E-07 -0.305251E-03 0.539059E-02 + Hartree pot. SCF incomplete : 0.344239E-06 0.404113E-06 -0.450870E-06 + Pulay + GGA : 0.502832E-05 -0.177834E+00 -0.188135E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.469478E-06 0.600273E-02 -0.462419E-02 + atom # 114 + Hellmann-Feynman : 0.255371E-01 0.133697E+00 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420444E-04 -0.761882E-03 -0.199450E-02 + Hartree pot. SCF incomplete : 0.483358E-07 0.270705E-06 -0.158101E-05 + Pulay + GGA : -0.237126E-01 -0.128504E+00 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.178252E-02 0.443155E-02 -0.677988E-01 + atom # 115 + Hellmann-Feynman : 0.235461E-05 0.191957E-01 -0.150122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165035E-07 -0.150004E-04 -0.851784E-04 + Hartree pot. SCF incomplete : -0.468648E-06 0.250665E-06 0.762078E-06 + Pulay + GGA : -0.291603E-05 -0.191884E-01 0.150203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.101357E-05 -0.740709E-05 -0.311603E-05 + atom # 116 + Hellmann-Feynman : -0.336839E-04 0.142646E+00 -0.207814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433916E-08 0.605234E-06 -0.155041E-02 + Hartree pot. SCF incomplete : 0.117405E-06 0.130928E-06 0.218706E-05 + Pulay + GGA : 0.316675E-04 -0.138327E+00 0.176207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.189465E-05 0.431998E-02 -0.331555E-01 + atom # 117 + Hellmann-Feynman : 0.418140E-02 0.653312E-01 -0.668794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.910668E-06 -0.137799E-05 0.250556E-05 + Hartree pot. SCF incomplete : -0.254348E-06 0.911870E-07 0.181514E-05 + Pulay + GGA : -0.547046E-02 -0.639623E-01 0.626763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.128841E-02 0.136759E-02 -0.420261E-01 + atom # 118 + Hellmann-Feynman : -0.123759E-04 0.753673E-01 0.567036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233204E-07 -0.102175E-04 0.950374E-04 + Hartree pot. SCF incomplete : -0.576334E-06 0.642860E-06 0.123300E-05 + Pulay + GGA : 0.130094E-04 -0.749877E-01 -0.566361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.338689E-07 0.370083E-03 0.771108E-03 + atom # 119 + Hellmann-Feynman : -0.107321E-04 -0.205692E-02 0.451991E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705805E-08 -0.315004E-05 0.199896E-03 + Hartree pot. SCF incomplete : 0.197102E-05 -0.420654E-06 0.182690E-05 + Pulay + GGA : 0.756799E-05 0.213713E-02 -0.451334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.120011E-05 0.766389E-04 0.858333E-03 + atom # 120 + Hellmann-Feynman : 0.503844E-01 0.339983E-01 -0.453390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433485E-05 -0.349153E-05 -0.123126E-03 + Hartree pot. SCF incomplete : -0.430362E-06 -0.316760E-06 0.116316E-05 + Pulay + GGA : -0.502865E-01 -0.338396E-01 0.453831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.101727E-03 0.154928E-03 0.319051E-03 + atom # 121 + Hellmann-Feynman : 0.126671E-04 -0.111306E+00 0.701921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191696E-07 -0.486521E-04 0.326952E-03 + Hartree pot. SCF incomplete : -0.188336E-06 0.543753E-06 -0.737232E-07 + Pulay + GGA : -0.128628E-04 0.112068E+00 -0.703239E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.364875E-06 0.714011E-03 -0.990411E-03 + atom # 122 + Hellmann-Feynman : -0.127274E-04 0.194312E-01 -0.502519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228437E-07 -0.122341E-04 -0.252160E-03 + Hartree pot. SCF incomplete : 0.833351E-07 0.122702E-07 0.102364E-05 + Pulay + GGA : 0.112194E-04 -0.185338E-01 0.502185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.140181E-05 0.885149E-03 -0.585736E-03 + atom # 123 + Hellmann-Feynman : 0.104887E+00 0.464728E-01 0.149931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188508E-04 0.398654E-05 -0.130374E-03 + Hartree pot. SCF incomplete : -0.312265E-08 -0.571351E-07 0.260937E-06 + Pulay + GGA : -0.104631E+00 -0.454550E-01 -0.150318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.274345E-03 0.102176E-02 -0.516458E-03 + atom # 124 + Hellmann-Feynman : -0.416191E-04 -0.362171E-01 -0.141295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.658387E-06 -0.369547E-06 0.668311E-02 + Hartree pot. SCF incomplete : -0.861026E-07 0.891422E-06 -0.251833E-05 + Pulay + GGA : 0.206126E-04 0.355508E-01 0.142109E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.217510E-04 -0.665790E-03 0.880139E-01 + atom # 125 + Hellmann-Feynman : 0.189998E-04 -0.108045E+00 0.361666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121193E-06 -0.117973E-03 0.208254E-02 + Hartree pot. SCF incomplete : -0.301223E-06 -0.758797E-08 0.838388E-06 + Pulay + GGA : -0.196135E-04 0.108040E+00 -0.367068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.103604E-05 -0.123538E-03 -0.331908E-02 + atom # 126 + Hellmann-Feynman : -0.268349E-01 -0.940469E-01 -0.211091E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977327E-03 0.856676E-03 -0.696543E-02 + Hartree pot. SCF incomplete : 0.131035E-06 -0.151091E-06 0.298729E-06 + Pulay + GGA : 0.275890E-01 0.929791E-01 0.217546E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.223097E-03 -0.211257E-03 0.575783E-01 + atom # 127 + Hellmann-Feynman : 0.224359E-01 0.131311E-01 0.192683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.928707E-05 -0.136458E-04 0.553745E-02 + Hartree pot. SCF incomplete : -0.123690E-06 -0.808177E-07 -0.129275E-06 + Pulay + GGA : -0.215958E-01 -0.126478E-01 -0.193344E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.849307E-03 0.469532E-03 -0.107169E-02 + atom # 128 + Hellmann-Feynman : 0.201459E-04 0.243795E+00 0.141854E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168289E-07 -0.225162E-03 -0.351837E-02 + Hartree pot. SCF incomplete : 0.208709E-06 -0.457789E-06 -0.184441E-05 + Pulay + GGA : -0.201128E-04 -0.236087E+00 -0.142554E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.225042E-06 0.748185E-02 -0.735134E-01 + atom # 129 + Hellmann-Feynman : -0.175187E+00 -0.101171E+00 -0.148562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291816E-04 -0.160932E-04 -0.765781E-04 + Hartree pot. SCF incomplete : 0.160016E-06 0.106867E-06 0.129744E-05 + Pulay + GGA : 0.175140E+00 0.101144E+00 0.148664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.763469E-04 -0.431067E-04 0.260831E-04 + atom # 130 + Hellmann-Feynman : 0.483044E-01 0.517490E-01 -0.157760E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378390E-05 0.424880E-05 -0.154483E-02 + Hartree pot. SCF incomplete : -0.530215E-07 -0.695955E-07 0.177470E-05 + Pulay + GGA : -0.460666E-01 -0.505977E-01 0.130863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.223396E-02 0.115542E-02 -0.284397E-01 + atom # 131 + Hellmann-Feynman : 0.146357E-04 -0.340834E-01 -0.723691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.445716E-08 0.912473E-06 -0.136203E-04 + Hartree pot. SCF incomplete : 0.444014E-07 -0.765050E-06 0.249702E-05 + Pulay + GGA : -0.141808E-04 0.344279E-01 0.683863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.503737E-06 0.344697E-03 -0.398393E-01 + atom # 132 + Hellmann-Feynman : -0.781905E-01 -0.450643E-01 0.516718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108985E-04 -0.604510E-05 0.112928E-03 + Hartree pot. SCF incomplete : -0.577901E-06 -0.353062E-06 0.206310E-05 + Pulay + GGA : 0.781416E-01 0.450525E-01 -0.516372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.603798E-04 -0.182121E-04 0.460237E-03 + atom # 133 + Hellmann-Feynman : 0.600296E-02 0.443885E-02 0.461878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209484E-05 0.616012E-05 0.204909E-03 + Hartree pot. SCF incomplete : 0.258422E-06 0.444920E-07 0.158000E-05 + Pulay + GGA : -0.602861E-02 -0.444523E-02 -0.461327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.232917E-04 -0.182500E-06 0.757899E-03 + atom # 134 + Hellmann-Feynman : 0.727903E-05 -0.118657E+00 -0.433719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152554E-07 0.685500E-05 -0.115205E-03 + Hartree pot. SCF incomplete : 0.185759E-07 -0.586950E-06 0.751799E-06 + Pulay + GGA : -0.870586E-05 0.118627E+00 0.433776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.139300E-05 -0.234476E-04 -0.573919E-04 + atom # 135 + Hellmann-Feynman : -0.172849E-01 -0.100153E-01 0.657691E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147740E-04 -0.713016E-05 0.320012E-03 + Hartree pot. SCF incomplete : -0.361199E-06 -0.215062E-06 0.952403E-06 + Pulay + GGA : 0.174296E-01 0.101070E-01 -0.659313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.129571E-03 0.844263E-04 -0.130091E-02 + atom # 136 + Hellmann-Feynman : -0.769596E-01 0.605983E-01 -0.537292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250316E-05 0.140382E-04 -0.265513E-03 + Hartree pot. SCF incomplete : 0.259824E-06 -0.246182E-06 0.343806E-06 + Pulay + GGA : 0.766811E-01 -0.602016E-01 0.537322E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.275766E-03 0.410517E-03 -0.235051E-03 + atom # 137 + Hellmann-Feynman : 0.239722E-04 -0.174446E+00 0.187902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130256E-07 -0.192877E-04 -0.144426E-03 + Hartree pot. SCF incomplete : 0.299866E-06 -0.474948E-06 0.158848E-06 + Pulay + GGA : -0.226693E-04 0.174748E+00 -0.188658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.158969E-05 0.281852E-03 -0.900344E-03 + atom # 138 + Hellmann-Feynman : -0.100077E-01 -0.594580E-02 -0.143320E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102615E-03 0.100178E-03 0.552767E-02 + Hartree pot. SCF incomplete : -0.189814E-07 -0.250690E-07 -0.203514E-05 + Pulay + GGA : 0.991659E-02 0.589399E-02 0.144153E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.115198E-04 0.483392E-04 0.888509E-01 + atom # 139 + Hellmann-Feynman : 0.379436E-01 -0.919580E-01 0.244390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514949E-04 -0.727442E-04 0.206860E-02 + Hartree pot. SCF incomplete : -0.119499E-06 -0.531688E-07 -0.183956E-06 + Pulay + GGA : -0.380907E-01 0.923183E-01 -0.249541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.957303E-04 0.287485E-03 -0.308261E-02 + atom # 140 + Hellmann-Feynman : 0.652520E-04 -0.539744E-01 -0.186070E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720465E-06 0.109242E-04 -0.647615E-02 + Hartree pot. SCF incomplete : -0.100664E-06 -0.291685E-06 -0.479572E-06 + Pulay + GGA : -0.248333E-04 0.539795E-01 0.192509E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.410386E-04 0.157413E-04 0.579148E-01 + atom # 141 + Hellmann-Feynman : 0.159329E+00 -0.918022E-01 0.187143E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248366E-03 0.124294E-03 0.539054E-02 + Hartree pot. SCF incomplete : 0.501520E-06 0.732998E-07 -0.425556E-06 + Pulay + GGA : -0.153864E+00 0.886474E-01 -0.188144E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.521787E-02 -0.303044E-02 -0.461864E-02 + atom # 142 + Hellmann-Feynman : 0.210751E+00 -0.121557E+00 0.141850E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159732E-03 0.508940E-04 -0.351930E-02 + Hartree pot. SCF incomplete : -0.257428E-06 0.394750E-06 -0.184806E-05 + Pulay + GGA : -0.204087E+00 0.117699E+00 -0.142550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.650462E-02 -0.380601E-02 -0.735307E-01 + atom # 143 + Hellmann-Feynman : 0.167590E-01 -0.970015E-02 -0.150157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136171E-04 0.892789E-05 -0.851064E-04 + Hartree pot. SCF incomplete : 0.249876E-07 -0.514534E-06 0.684348E-06 + Pulay + GGA : -0.167542E-01 0.970038E-02 0.150240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.875690E-05 0.863861E-05 -0.151176E-05 + atom # 144 + Hellmann-Feynman : 0.690081E-01 0.160484E-01 -0.157792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166031E-05 -0.508495E-05 -0.154477E-02 + Hartree pot. SCF incomplete : -0.112564E-06 -0.980474E-08 0.179481E-05 + Pulay + GGA : -0.668499E-01 -0.147443E-01 0.130895E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.215970E-02 0.129904E-02 -0.284409E-01 + atom # 145 + Hellmann-Feynman : -0.296716E-01 0.171495E-01 -0.723748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240877E-06 0.150242E-05 -0.134510E-04 + Hartree pot. SCF incomplete : -0.671868E-06 0.445769E-06 0.251735E-05 + Pulay + GGA : 0.299818E-01 -0.173445E-01 0.683919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.309254E-03 -0.192990E-03 -0.398397E-01 + atom # 146 + Hellmann-Feynman : 0.653827E-01 -0.376556E-01 0.567090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.846758E-05 0.472669E-05 0.955017E-04 + Hartree pot. SCF incomplete : 0.217112E-06 -0.853132E-06 0.128296E-05 + Pulay + GGA : -0.650694E-01 0.374891E-01 -0.566408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.304983E-03 -0.162594E-03 0.778405E-03 + atom # 147 + Hellmann-Feynman : 0.684212E-02 0.318002E-02 0.461935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.619322E-05 -0.849076E-06 0.204835E-03 + Hartree pot. SCF incomplete : 0.203009E-06 0.185677E-06 0.155994E-05 + Pulay + GGA : -0.686747E-02 -0.318584E-02 -0.461380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.189569E-04 -0.648368E-05 0.760804E-03 + atom # 148 + Hellmann-Feynman : -0.102880E+00 0.594590E-01 -0.433765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614381E-05 -0.382086E-05 -0.114943E-03 + Hartree pot. SCF incomplete : -0.464319E-06 0.275157E-06 0.733317E-06 + Pulay + GGA : 0.102844E+00 -0.594234E-01 0.433826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.302395E-04 0.320721E-04 -0.527690E-04 + atom # 149 + Hellmann-Feynman : -0.963607E-01 0.556686E-01 0.702045E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.445055E-04 0.254794E-04 0.325056E-03 + Hartree pot. SCF incomplete : 0.381371E-06 -0.446968E-06 -0.839557E-07 + Pulay + GGA : 0.970143E-01 -0.560385E-01 -0.703372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.609446E-03 -0.344902E-03 -0.100164E-02 + atom # 150 + Hellmann-Feynman : 0.139511E-01 -0.967334E-01 -0.537342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135912E-04 -0.536498E-05 -0.266330E-03 + Hartree pot. SCF incomplete : -0.885195E-07 0.351713E-06 0.347554E-06 + Pulay + GGA : -0.137629E-01 0.963187E-01 0.537380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.201700E-03 -0.419648E-03 -0.227971E-03 + atom # 151 + Hellmann-Feynman : -0.151121E+00 0.874776E-01 0.187895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165180E-04 0.877728E-05 -0.144698E-03 + Hartree pot. SCF incomplete : -0.266589E-06 0.515959E-06 0.142057E-06 + Pulay + GGA : 0.151371E+00 -0.876045E-01 -0.188653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.232944E-03 -0.117650E-03 -0.903141E-03 + atom # 152 + Hellmann-Feynman : -0.310814E-01 0.178483E-01 -0.141295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371817E-04 0.595379E-04 0.668090E-02 + Hartree pot. SCF incomplete : 0.732239E-06 -0.520336E-06 -0.251914E-05 + Pulay + GGA : 0.304795E-01 -0.175238E-01 0.142109E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.638357E-03 0.383529E-03 0.880491E-01 + atom # 153 + Hellmann-Feynman : -0.606543E-01 0.787729E-01 0.244464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389491E-04 0.827140E-04 0.206837E-02 + Hartree pot. SCF incomplete : -0.119632E-06 -0.921226E-07 -0.184582E-06 + Pulay + GGA : 0.608839E-01 -0.790703E-01 -0.249623E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.190495E-03 -0.214696E-03 -0.309060E-02 + atom # 154 + Hellmann-Feynman : -0.465596E-01 0.267086E-01 -0.186077E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278902E-05 0.185026E-04 -0.647507E-02 + Hartree pot. SCF incomplete : -0.299853E-06 0.460318E-07 -0.472831E-06 + Pulay + GGA : 0.466444E-01 -0.267658E-01 0.192516E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.817052E-04 -0.386622E-04 0.579081E-01 + atom # 155 + Hellmann-Feynman : 0.147498E+00 0.314484E-01 0.197700E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280469E-03 -0.760040E-04 0.489363E-02 + Hartree pot. SCF incomplete : 0.392742E-07 0.190676E-06 -0.248984E-06 + Pulay + GGA : -0.141105E+00 -0.303918E-01 -0.198628E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.611199E-02 0.980790E-03 -0.437883E-02 + atom # 156 + Hellmann-Feynman : 0.128504E+00 -0.448184E-01 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.645405E-03 0.282989E-03 -0.199556E-02 + Hartree pot. SCF incomplete : 0.260312E-06 -0.723937E-07 -0.159617E-05 + Pulay + GGA : -0.123097E+00 0.437912E-01 -0.144315E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.476224E-02 -0.744306E-03 -0.678008E-01 + atom # 157 + Hellmann-Feynman : 0.175954E-01 0.737859E-01 -0.102362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116142E-04 -0.192937E-04 -0.974903E-04 + Hartree pot. SCF incomplete : -0.725217E-06 -0.128455E-05 -0.453146E-06 + Pulay + GGA : -0.175873E-01 -0.737691E-01 0.102517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.189492E-04 -0.372645E-05 0.570704E-04 + atom # 158 + Hellmann-Feynman : 0.123411E+00 -0.713868E-01 -0.207860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394296E-06 -0.242400E-08 -0.155026E-02 + Hartree pot. SCF incomplete : 0.154649E-06 0.139717E-07 0.223253E-05 + Pulay + GGA : -0.119635E+00 0.691629E-01 0.176255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.377654E-02 -0.222394E-02 -0.331533E-01 + atom # 159 + Hellmann-Feynman : 0.587290E-01 -0.290442E-01 -0.668812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168102E-05 0.347310E-05 0.282851E-05 + Hartree pot. SCF incomplete : -0.354688E-07 -0.267160E-06 0.182639E-05 + Pulay + GGA : -0.581733E-01 0.272229E-01 0.626780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.553979E-03 -0.181807E-02 -0.420266E-01 + atom # 160 + Hellmann-Feynman : -0.253148E-01 0.846415E-01 0.497287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117846E-06 -0.629552E-05 0.111014E-03 + Hartree pot. SCF incomplete : -0.126030E-06 0.334181E-08 0.216850E-05 + Pulay + GGA : 0.256884E-01 -0.846396E-01 -0.496729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.373550E-03 -0.433311E-05 0.671373E-03 + atom # 161 + Hellmann-Feynman : -0.182136E-02 0.101381E-02 0.452019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265058E-05 0.191353E-05 0.199848E-03 + Hartree pot. SCF incomplete : 0.643218E-06 0.188005E-05 0.178088E-05 + Pulay + GGA : 0.187870E-02 -0.104652E-02 -0.451358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.553377E-04 -0.289214E-04 0.862748E-03 + atom # 162 + Hellmann-Feynman : 0.548010E-01 0.266958E-01 -0.453462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.546807E-06 0.529717E-05 -0.122816E-03 + Hartree pot. SCF incomplete : -0.408034E-06 -0.266822E-06 0.116649E-05 + Pulay + GGA : -0.546237E-01 -0.266752E-01 0.453908E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.176364E-03 0.256151E-04 0.324879E-03 + atom # 163 + Hellmann-Feynman : -0.201663E-01 -0.940619E-01 0.785262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251733E-04 0.882124E-07 0.347363E-03 + Hartree pot. SCF incomplete : 0.346153E-07 0.741718E-07 -0.646857E-06 + Pulay + GGA : 0.211292E-01 0.935320E-01 -0.787817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.937779E-03 -0.529673E-03 -0.220791E-02 + atom # 164 + Hellmann-Feynman : 0.169364E-01 -0.978677E-02 -0.502509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102120E-04 0.543605E-05 -0.252160E-03 + Hartree pot. SCF incomplete : 0.217097E-07 0.659811E-07 0.100816E-05 + Pulay + GGA : -0.161648E-01 0.935231E-02 0.502177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.761467E-03 -0.428952E-03 -0.583035E-03 + atom # 165 + Hellmann-Feynman : 0.929958E-01 0.676020E-01 0.149891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120364E-04 0.134995E-04 -0.131740E-03 + Hartree pot. SCF incomplete : -0.640513E-07 0.346387E-08 0.224975E-06 + Pulay + GGA : -0.919916E-01 -0.678741E-01 -0.150290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.101616E-02 -0.258590E-03 -0.530266E-03 + atom # 166 + Hellmann-Feynman : -0.413403E+00 0.248919E-01 -0.145743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158825E-02 -0.124361E-02 0.445117E-02 + Hartree pot. SCF incomplete : 0.152822E-05 -0.306074E-06 -0.322623E-05 + Pulay + GGA : 0.420734E+00 -0.248474E-01 0.146516E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.574370E-02 -0.119939E-02 0.817316E-01 + atom # 167 + Hellmann-Feynman : -0.935342E-01 0.539337E-01 0.361800E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101740E-03 0.584022E-04 0.207813E-02 + Hartree pot. SCF incomplete : -0.177174E-06 -0.258146E-06 0.848080E-06 + Pulay + GGA : 0.934950E-01 -0.539059E-01 -0.367209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.141073E-03 0.860011E-04 -0.333058E-02 + atom # 168 + Hellmann-Feynman : -0.946755E-01 0.235762E-01 -0.211079E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240804E-03 -0.124535E-02 -0.696065E-02 + Hartree pot. SCF incomplete : -0.789935E-07 0.196715E-06 0.305363E-06 + Pulay + GGA : 0.941800E-01 -0.224434E-01 0.217531E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.254819E-03 -0.112417E-03 0.575556E-01 + atom # 169 + Hellmann-Feynman : 0.815268E-01 -0.179448E-01 0.190711E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292676E-03 -0.258072E-03 0.523750E-02 + Hartree pot. SCF incomplete : 0.518528E-06 -0.722222E-07 0.130269E-06 + Pulay + GGA : -0.777321E-01 0.182054E-01 -0.191724E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.350252E-02 0.252761E-05 -0.488533E-02 + atom # 170 + Hellmann-Feynman : 0.163123E+00 0.352889E-02 0.142120E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355666E-03 -0.779877E-04 -0.275071E-02 + Hartree pot. SCF incomplete : -0.283150E-06 0.775566E-07 -0.139934E-05 + Pulay + GGA : -0.157667E+00 -0.279068E-02 -0.142833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.510026E-02 0.660299E-03 -0.740834E-01 + atom # 171 + Hellmann-Feynman : 0.212170E-02 -0.634722E-01 -0.195015E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103902E-05 0.143941E-04 -0.100307E-03 + Hartree pot. SCF incomplete : -0.172773E-05 -0.140183E-05 -0.270250E-05 + Pulay + GGA : -0.212135E-02 0.634790E-01 0.195156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.241603E-05 0.198656E-04 0.379534E-04 + atom # 172 + Hellmann-Feynman : 0.559256E-01 -0.287192E-02 -0.208201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245754E-04 0.163924E-04 -0.153401E-02 + Hartree pot. SCF incomplete : 0.419599E-07 0.572697E-06 0.216168E-05 + Pulay + GGA : -0.541977E-01 0.333594E-02 0.177792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.175251E-02 0.480991E-03 -0.319412E-01 + atom # 173 + Hellmann-Feynman : 0.325493E-03 -0.321848E-01 -0.636743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227932E-05 0.243663E-05 -0.122381E-05 + Hartree pot. SCF incomplete : -0.526316E-06 -0.902875E-06 0.611323E-06 + Pulay + GGA : -0.474376E-03 0.307753E-01 0.597854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.147130E-03 -0.140801E-02 -0.388906E-01 + atom # 174 + Hellmann-Feynman : 0.653258E-02 -0.490673E-01 0.436354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.626512E-05 0.563445E-05 0.119308E-03 + Hartree pot. SCF incomplete : -0.752425E-06 0.170445E-05 0.233717E-05 + Pulay + GGA : -0.623635E-02 0.491931E-01 -0.435122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.289210E-03 0.133099E-03 0.135329E-02 + atom # 175 + Hellmann-Feynman : -0.121061E-01 -0.964836E-02 0.451239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114724E-04 0.119416E-04 0.171944E-03 + Hartree pot. SCF incomplete : -0.176427E-05 -0.299132E-05 0.960327E-06 + Pulay + GGA : 0.121656E-01 0.964112E-02 -0.450676E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.462637E-04 0.170956E-05 0.735556E-03 + atom # 176 + Hellmann-Feynman : -0.557241E-01 -0.304771E-01 -0.416072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142554E-05 -0.227489E-05 -0.121748E-03 + Hartree pot. SCF incomplete : 0.270146E-06 -0.132791E-05 0.436231E-05 + Pulay + GGA : 0.558184E-01 0.306092E-01 0.416572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.930553E-04 0.128587E-03 0.382320E-03 + atom # 177 + Hellmann-Feynman : -0.740637E-01 -0.111948E-01 0.760013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240514E-04 -0.135033E-04 0.237299E-03 + Hartree pot. SCF incomplete : 0.190626E-06 -0.253889E-07 -0.100366E-05 + Pulay + GGA : 0.740277E-01 0.111694E-01 -0.760050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.117509E-04 -0.389596E-04 0.199176E-03 + atom # 178 + Hellmann-Feynman : 0.540367E-01 -0.215171E-01 -0.489169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.992490E-05 -0.128874E-05 -0.229684E-03 + Hartree pot. SCF incomplete : 0.124614E-06 0.907926E-06 0.738409E-07 + Pulay + GGA : -0.535309E-01 0.215399E-01 0.489658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.495950E-03 0.224571E-04 0.259483E-03 + atom # 179 + Hellmann-Feynman : -0.252587E-01 -0.154375E-01 0.218190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678415E-05 -0.202572E-04 -0.160737E-03 + Hartree pot. SCF incomplete : -0.216857E-06 -0.186004E-06 0.389451E-06 + Pulay + GGA : 0.253790E-01 0.156556E-01 -0.216874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.126922E-03 0.197737E-03 0.115544E-02 + atom # 180 + Hellmann-Feynman : -0.119146E+00 -0.616037E-01 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161622E-03 -0.159578E-02 0.911175E-02 + Hartree pot. SCF incomplete : 0.803096E-06 -0.173853E-06 -0.217029E-05 + Pulay + GGA : 0.119311E+00 0.626892E-01 0.142958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.406680E-05 -0.510412E-03 0.876905E-01 + atom # 181 + Hellmann-Feynman : -0.202055E+00 0.800982E-02 0.266740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201049E-04 0.126441E-04 0.184486E-02 + Hartree pot. SCF incomplete : 0.947979E-07 -0.561923E-07 0.564046E-06 + Pulay + GGA : 0.202070E+00 -0.829426E-02 -0.271560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : 0.352025E-04 -0.271853E-03 -0.297390E-02 + atom # 182 + Hellmann-Feynman : 0.246482E-01 -0.123489E-01 -0.189590E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126791E-03 -0.875781E-03 -0.662567E-02 + Hartree pot. SCF incomplete : -0.653720E-06 0.183113E-07 -0.881921E-07 + Pulay + GGA : -0.248848E-01 0.131938E-01 0.196200E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.364013E-03 -0.308912E-04 0.594751E-01 + atom # 183 + Hellmann-Feynman : 0.251110E-01 0.797790E-01 0.190714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353746E-03 -0.152729E-03 0.523710E-02 + Hartree pot. SCF incomplete : 0.181044E-06 0.499549E-06 0.122465E-06 + Pulay + GGA : -0.229882E-01 -0.766220E-01 -0.191727E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.176924E-02 0.300476E-02 -0.488614E-02 + atom # 184 + Hellmann-Feynman : 0.812680E-01 0.469821E-01 0.144385E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429741E-03 -0.288479E-03 -0.229153E-02 + Hartree pot. SCF incomplete : 0.102072E-06 0.691299E-07 -0.101565E-05 + Pulay + GGA : -0.772554E-01 -0.446636E-01 -0.145001E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.358296E-02 0.203007E-02 -0.638123E-01 + atom # 185 + Hellmann-Feynman : -0.539550E-01 0.335735E-01 -0.195144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111397E-04 -0.690307E-05 -0.100279E-03 + Hartree pot. SCF incomplete : -0.202264E-05 -0.716984E-06 -0.253867E-05 + Pulay + GGA : 0.539610E-01 -0.335743E-01 0.195283E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.150887E-04 -0.841297E-05 0.367707E-04 + atom # 186 + Hellmann-Feynman : 0.122886E-01 0.698771E-02 -0.159312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265675E-04 0.154962E-04 -0.153906E-02 + Hartree pot. SCF incomplete : 0.488450E-06 0.288658E-06 0.166054E-05 + Pulay + GGA : -0.117758E-01 -0.673701E-02 0.131960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.539851E-03 0.266486E-03 -0.288892E-01 + atom # 187 + Hellmann-Feynman : -0.310412E-01 -0.179751E-01 -0.646663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.783739E-05 -0.320510E-05 0.182943E-05 + Hartree pot. SCF incomplete : 0.153744E-06 0.508816E-07 -0.139974E-05 + Pulay + GGA : 0.302333E-01 0.174898E-01 0.603830E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.815534E-03 -0.488476E-03 -0.428324E-01 + atom # 188 + Hellmann-Feynman : -0.391996E-01 0.302680E-01 0.436336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175012E-05 -0.864191E-05 0.119631E-03 + Hartree pot. SCF incomplete : 0.108846E-05 -0.150519E-05 0.236500E-05 + Pulay + GGA : 0.394575E-01 -0.300668E-01 -0.435110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.260697E-03 0.191060E-03 0.134825E-02 + atom # 189 + Hellmann-Feynman : -0.315332E-01 -0.182614E-01 0.513532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116579E-04 -0.667145E-05 0.194576E-03 + Hartree pot. SCF incomplete : -0.952400E-05 -0.507778E-05 0.260288E-05 + Pulay + GGA : 0.316162E-01 0.183128E-01 -0.512836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.618167E-04 0.396744E-04 0.892389E-03 + atom # 190 + Hellmann-Feynman : 0.995348E-02 0.558337E-02 -0.391957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156273E-04 -0.933864E-05 -0.110641E-03 + Hartree pot. SCF incomplete : -0.372893E-05 -0.195799E-05 0.116526E-04 + Pulay + GGA : -0.975949E-02 -0.546536E-02 0.392593E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.174626E-03 0.106711E-03 0.537445E-03 + atom # 191 + Hellmann-Feynman : -0.467184E-01 -0.585688E-01 0.759992E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.556258E-06 0.283882E-04 0.237837E-03 + Hartree pot. SCF incomplete : 0.603587E-07 0.186983E-06 -0.100978E-05 + Pulay + GGA : 0.466619E-01 0.585499E-01 -0.760033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.570062E-04 0.966899E-05 0.195543E-03 + atom # 192 + Hellmann-Feynman : 0.101833E-01 0.578428E-02 -0.507181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.976643E-05 0.486315E-05 -0.226807E-03 + Hartree pot. SCF incomplete : 0.973767E-07 0.974042E-07 0.123570E-05 + Pulay + GGA : -0.983713E-02 -0.558378E-02 0.507731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.356036E-03 0.205457E-03 0.324187E-03 + atom # 193 + Hellmann-Feynman : -0.363569E-01 -0.210340E-01 0.135158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649297E-05 -0.416118E-05 -0.196711E-03 + Hartree pot. SCF incomplete : -0.127517E-06 -0.629333E-07 0.385511E-06 + Pulay + GGA : 0.363687E-01 0.210411E-01 -0.133814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.514969E-05 0.286133E-05 0.114807E-02 + atom # 194 + Hellmann-Feynman : -0.113069E+00 -0.726105E-01 -0.142169E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149849E-02 0.718350E-03 0.910975E-02 + Hartree pot. SCF incomplete : 0.247305E-06 0.781643E-06 -0.216614E-05 + Pulay + GGA : 0.114096E+00 0.722813E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.470864E-03 0.389919E-03 0.876401E-01 + atom # 195 + Hellmann-Feynman : -0.156344E+00 -0.904526E-01 0.212242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256855E-03 0.147985E-03 0.174089E-02 + Hartree pot. SCF incomplete : -0.214731E-06 -0.124851E-06 0.102893E-05 + Pulay + GGA : 0.155700E+00 0.900975E-01 -0.217406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.387843E-03 -0.207275E-03 -0.342173E-02 + atom # 196 + Hellmann-Feynman : -0.403018E-01 -0.237239E-01 -0.184048E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117946E-02 -0.658941E-03 -0.747385E-02 + Hartree pot. SCF incomplete : 0.569740E-07 0.416456E-07 0.356787E-07 + Pulay + GGA : 0.407030E-01 0.239103E-01 0.190738E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.778139E-03 -0.472454E-03 0.594258E-01 + atom # 197 + Hellmann-Feynman : 0.323738E-03 0.178753E-01 0.191463E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223229E-03 -0.425652E-04 0.533410E-02 + Hartree pot. SCF incomplete : -0.236707E-06 0.100715E-06 0.283483E-06 + Pulay + GGA : 0.861821E-04 -0.177739E-01 -0.192330E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.186454E-03 0.589195E-04 -0.333183E-02 + atom # 198 + Hellmann-Feynman : 0.845545E-01 0.139626E+00 0.142115E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209833E-03 -0.330794E-03 -0.275068E-02 + Hartree pot. SCF incomplete : -0.106514E-06 -0.282361E-06 -0.139220E-05 + Pulay + GGA : -0.811879E-01 -0.135269E+00 -0.142829E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.315672E-02 0.402580E-02 -0.741009E-01 + atom # 199 + Hellmann-Feynman : -0.587023E-01 -0.217866E-01 -0.141601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.770231E-05 0.475798E-05 -0.784701E-04 + Hartree pot. SCF incomplete : -0.241938E-05 0.171215E-05 -0.102540E-05 + Pulay + GGA : 0.586674E-01 0.218021E-01 0.141678E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.450916E-04 0.219274E-04 -0.274522E-05 + atom # 200 + Hellmann-Feynman : 0.254508E-01 0.499730E-01 -0.208017E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262553E-04 0.132768E-04 -0.153418E-02 + Hartree pot. SCF incomplete : 0.530708E-06 -0.239538E-06 0.211961E-05 + Pulay + GGA : -0.241510E-01 -0.487696E-01 0.177611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.132654E-02 0.121645E-02 -0.319386E-01 + atom # 201 + Hellmann-Feynman : -0.276865E-01 0.163865E-01 -0.636679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221272E-05 0.252752E-05 -0.134014E-05 + Hartree pot. SCF incomplete : -0.975749E-06 0.117523E-07 0.531246E-06 + Pulay + GGA : 0.264053E-01 -0.158352E-01 0.597791E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.127994E-02 0.553805E-03 -0.388892E-01 + atom # 202 + Hellmann-Feynman : -0.297351E-01 0.205599E-01 0.537780E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240589E-05 0.187674E-04 0.873577E-04 + Hartree pot. SCF incomplete : 0.126411E-05 -0.927042E-06 0.158202E-06 + Pulay + GGA : 0.300463E-01 -0.204224E-01 -0.536719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.314824E-03 0.155321E-03 0.114797E-02 + atom # 203 + Hellmann-Feynman : -0.144333E-01 -0.560086E-02 0.451169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406988E-05 -0.155709E-04 0.171437E-03 + Hartree pot. SCF incomplete : -0.351506E-05 -0.128676E-06 0.104915E-05 + Pulay + GGA : 0.144539E-01 0.566441E-02 -0.450609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.211514E-04 0.478506E-04 0.732749E-03 + atom # 204 + Hellmann-Feynman : -0.541791E-01 -0.329057E-01 -0.415935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267376E-05 -0.537337E-06 -0.121780E-03 + Hartree pot. SCF incomplete : -0.906284E-06 0.851445E-06 0.432535E-05 + Pulay + GGA : 0.543361E-01 0.329315E-01 0.416435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.153408E-03 0.260894E-04 0.382688E-03 + atom # 205 + Hellmann-Feynman : -0.675745E-01 -0.102275E+00 0.595922E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104468E-04 0.122474E-05 0.260344E-03 + Hartree pot. SCF incomplete : -0.141253E-06 -0.587037E-07 -0.298253E-06 + Pulay + GGA : 0.678318E-01 0.102598E+00 -0.596190E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.246675E-03 0.323341E-03 -0.796009E-05 + atom # 206 + Hellmann-Feynman : 0.836938E-02 0.574365E-01 -0.489201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525939E-05 -0.924450E-05 -0.229548E-03 + Hartree pot. SCF incomplete : 0.863276E-06 -0.316954E-06 0.442886E-07 + Pulay + GGA : -0.810283E-02 -0.569969E-01 0.489692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.262154E-03 0.430094E-03 0.261137E-03 + atom # 207 + Hellmann-Feynman : -0.260437E-01 -0.139781E-01 0.218205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141834E-04 0.146475E-04 -0.160214E-03 + Hartree pot. SCF incomplete : -0.276525E-06 -0.103869E-06 0.385763E-06 + Pulay + GGA : 0.262795E-01 0.139945E-01 -0.216896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.221354E-03 0.309612E-04 0.114982E-02 + atom # 208 + Hellmann-Feynman : -0.240765E-01 -0.106351E+00 -0.141812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477721E-04 -0.406662E-04 0.638999E-02 + Hartree pot. SCF incomplete : -0.716292E-06 0.175442E-06 -0.195169E-05 + Pulay + GGA : 0.233182E-01 0.105955E+00 0.142635E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.711201E-03 -0.436743E-03 0.886544E-01 + atom # 209 + Hellmann-Feynman : -0.941364E-01 -0.179055E+00 0.266528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197367E-04 0.105933E-04 0.184249E-02 + Hartree pot. SCF incomplete : -0.971078E-08 0.119515E-06 0.565759E-06 + Pulay + GGA : 0.938660E-01 0.179230E+00 -0.271328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.250680E-03 0.186278E-03 -0.295667E-02 + atom # 210 + Hellmann-Feynman : 0.178887E-02 0.271586E-01 -0.189571E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840571E-03 0.349600E-03 -0.663239E-02 + Hartree pot. SCF incomplete : -0.309461E-06 -0.571809E-06 -0.105113E-06 + Pulay + GGA : -0.114904E-02 -0.278479E-01 0.196186E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.201046E-03 -0.340270E-03 0.595116E-01 + atom # 211 + Hellmann-Feynman : -0.224350E-01 0.131578E-01 0.192683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.936327E-05 -0.136163E-04 0.553750E-02 + Hartree pot. SCF incomplete : 0.554518E-06 -0.271789E-06 -0.353857E-07 + Pulay + GGA : 0.215954E-01 -0.126731E-01 -0.193344E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.848419E-03 0.470799E-03 -0.107179E-02 + atom # 212 + Hellmann-Feynman : -0.444904E-01 0.258181E-01 0.142751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201453E-03 -0.157145E-03 -0.300534E-02 + Hartree pot. SCF incomplete : -0.625717E-06 0.552009E-06 -0.162869E-05 + Pulay + GGA : 0.429175E-01 -0.249114E-01 -0.143426E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.137215E-02 0.750083E-03 -0.705092E-01 + atom # 213 + Hellmann-Feynman : 0.175188E+00 -0.101215E+00 -0.148578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291869E-04 -0.161103E-04 -0.766224E-04 + Hartree pot. SCF incomplete : -0.339994E-06 0.551522E-06 0.558923E-06 + Pulay + GGA : -0.175139E+00 0.101189E+00 0.148685E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.771632E-04 -0.420810E-04 0.305305E-04 + atom # 214 + Hellmann-Feynman : -0.483168E-01 0.517765E-01 -0.157752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.378358E-05 0.424548E-05 -0.154483E-02 + Hartree pot. SCF incomplete : 0.212656E-06 -0.100504E-06 0.203889E-05 + Pulay + GGA : 0.460773E-01 -0.506242E-01 0.130855E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.223552E-02 0.115646E-02 -0.284398E-01 + atom # 215 + Hellmann-Feynman : -0.931858E-02 0.541553E-02 -0.759548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385711E-05 -0.107829E-05 0.170571E-04 + Hartree pot. SCF incomplete : -0.225688E-06 0.294234E-06 0.176791E-05 + Pulay + GGA : 0.814526E-02 -0.475044E-02 0.715985E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.116969E-02 0.664306E-03 -0.435443E-01 + atom # 216 + Hellmann-Feynman : 0.782098E-01 -0.450780E-01 0.516731E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108760E-04 -0.606129E-05 0.112901E-03 + Hartree pot. SCF incomplete : 0.214502E-06 0.144979E-06 0.181583E-05 + Pulay + GGA : -0.781597E-01 0.450657E-01 -0.516385E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.611975E-04 -0.181922E-04 0.460349E-03 + atom # 217 + Hellmann-Feynman : -0.598439E-02 0.443921E-02 0.461893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210514E-05 0.612798E-05 0.204934E-03 + Hartree pot. SCF incomplete : -0.778102E-06 -0.256167E-06 0.130586E-05 + Pulay + GGA : 0.601054E-02 -0.444368E-02 -0.461341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.232691E-04 0.139966E-05 0.757740E-03 + atom # 218 + Hellmann-Feynman : -0.971534E-01 0.561509E-01 -0.466671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102310E-04 -0.592182E-05 -0.117896E-03 + Hartree pot. SCF incomplete : 0.295123E-06 0.896093E-07 0.167228E-05 + Pulay + GGA : 0.971966E-01 -0.561635E-01 0.466922E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.536975E-04 -0.184312E-04 0.135581E-03 + atom # 219 + Hellmann-Feynman : 0.172604E-01 -0.100201E-01 0.657710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147412E-04 -0.715183E-05 0.319982E-03 + Hartree pot. SCF incomplete : 0.196859E-07 -0.106708E-06 0.658490E-06 + Pulay + GGA : -0.174019E-01 0.101136E-01 -0.659333E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.126773E-03 0.862448E-04 -0.130190E-02 + atom # 220 + Hellmann-Feynman : 0.769549E-01 0.606105E-01 -0.537287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247188E-05 0.140281E-04 -0.265505E-03 + Hartree pot. SCF incomplete : 0.259978E-06 -0.271432E-06 -0.620028E-07 + Pulay + GGA : -0.766773E-01 -0.602134E-01 0.537318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.275410E-03 0.410885E-03 -0.234308E-03 + atom # 221 + Hellmann-Feynman : -0.329317E-01 0.190883E-01 0.177519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299210E-05 0.429885E-06 -0.149652E-03 + Hartree pot. SCF incomplete : -0.111105E-06 -0.188097E-06 -0.244406E-06 + Pulay + GGA : 0.331171E-01 -0.191700E-01 -0.177022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.182328E-03 -0.814623E-04 0.346993E-03 + atom # 222 + Hellmann-Feynman : 0.988403E-02 -0.594623E-02 -0.143321E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103612E-03 0.999087E-04 0.552745E-02 + Hartree pot. SCF incomplete : -0.935360E-07 0.233803E-07 -0.190324E-05 + Pulay + GGA : -0.983279E-02 0.589232E-02 0.144154E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.524621E-04 0.460277E-04 0.888339E-01 + atom # 223 + Hellmann-Feynman : -0.378988E-01 -0.919388E-01 0.244364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517091E-04 -0.726402E-04 0.206854E-02 + Hartree pot. SCF incomplete : -0.375088E-06 0.750300E-07 0.368567E-07 + Pulay + GGA : 0.380448E-01 0.922982E-01 -0.249513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.939485E-04 0.286833E-03 -0.308049E-02 + atom # 224 + Hellmann-Feynman : 0.418376E-01 -0.243427E-01 -0.174953E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572955E-03 0.342245E-03 -0.663171E-02 + Hartree pot. SCF incomplete : -0.169068E-06 0.127398E-06 -0.349431E-06 + Pulay + GGA : -0.410505E-01 0.238738E-01 0.181497E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.213963E-03 -0.126552E-03 0.588052E-01 + atom # 225 + Hellmann-Feynman : 0.236574E-04 -0.257959E-01 0.192688E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122680E-07 -0.298731E-04 0.553784E-02 + Hartree pot. SCF incomplete : 0.581154E-07 0.591758E-06 -0.253912E-07 + Pulay + GGA : -0.224452E-04 0.248219E-01 -0.193348E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.125806E-05 -0.100329E-02 -0.106488E-02 + atom # 226 + Hellmann-Feynman : -0.210682E+00 -0.121539E+00 0.141850E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159686E-03 0.508867E-04 -0.351941E-02 + Hartree pot. SCF incomplete : 0.518934E-06 0.286070E-06 -0.188796E-05 + Pulay + GGA : 0.204019E+00 0.117683E+00 -0.142550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.650248E-02 -0.380513E-02 -0.735316E-01 + atom # 227 + Hellmann-Feynman : -0.357526E-04 0.202368E+00 -0.148638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.689393E-08 0.345550E-04 -0.763463E-04 + Hartree pot. SCF incomplete : 0.305219E-06 -0.486502E-06 0.545306E-06 + Pulay + GGA : 0.350834E-04 -0.202308E+00 0.148742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.357085E-06 0.932553E-04 0.283950E-04 + atom # 228 + Hellmann-Feynman : 0.102941E-04 -0.415663E-04 -0.313129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227642E-08 0.223726E-06 -0.151512E-02 + Hartree pot. SCF incomplete : 0.763475E-07 0.402802E-07 0.334328E-06 + Pulay + GGA : -0.962536E-05 -0.402174E-05 0.281571E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.747372E-06 -0.453240E-04 -0.330729E-01 + atom # 229 + Hellmann-Feynman : 0.296964E-01 0.171474E-01 -0.723745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223409E-06 0.148962E-05 -0.134442E-04 + Hartree pot. SCF incomplete : 0.862121E-06 0.510699E-06 0.305648E-05 + Pulay + GGA : -0.300051E-01 -0.173423E-01 0.683917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.307709E-03 -0.192850E-03 -0.398385E-01 + atom # 230 + Hellmann-Feynman : -0.949068E-06 0.903083E-01 0.516879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103713E-07 0.117446E-04 0.112547E-03 + Hartree pot. SCF incomplete : 0.258162E-06 0.841352E-07 0.183583E-05 + Pulay + GGA : 0.410481E-06 -0.902365E-01 -0.516528E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.290796E-06 0.836380E-04 0.465170E-03 + atom # 231 + Hellmann-Feynman : -0.412846E-05 0.439895E-04 0.502554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435275E-07 0.253174E-06 0.222440E-03 + Hartree pot. SCF incomplete : -0.277581E-06 -0.157364E-06 0.171184E-05 + Pulay + GGA : 0.644718E-05 -0.344610E-04 -0.502152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.199761E-05 0.962434E-05 0.626601E-03 + atom # 232 + Hellmann-Feynman : 0.102880E+00 0.594516E-01 -0.433770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619008E-05 -0.381961E-05 -0.114931E-03 + Hartree pot. SCF incomplete : 0.165409E-06 0.523182E-07 0.117967E-05 + Pulay + GGA : -0.102840E+00 -0.594165E-01 0.433829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.336106E-04 0.313408E-04 -0.538619E-04 + atom # 233 + Hellmann-Feynman : -0.153088E-04 0.198948E-01 0.657828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199883E-07 0.184448E-04 0.319871E-03 + Hartree pot. SCF incomplete : -0.670178E-07 0.670825E-07 0.653739E-06 + Pulay + GGA : 0.161353E-04 -0.200432E-01 -0.659453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.739523E-06 -0.129886E-03 -0.130442E-02 + atom # 234 + Hellmann-Feynman : -0.141126E-04 0.737684E-05 -0.581360E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607225E-08 -0.813451E-06 -0.258302E-03 + Hartree pot. SCF incomplete : 0.251380E-06 0.137109E-06 0.769664E-06 + Pulay + GGA : 0.141790E-04 0.931597E-05 0.580867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.311689E-06 0.160165E-04 -0.750139E-03 + atom # 235 + Hellmann-Feynman : 0.151145E+00 0.874648E-01 0.187843E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165114E-04 0.878490E-05 -0.144793E-03 + Hartree pot. SCF incomplete : 0.267426E-06 0.157008E-06 -0.176767E-06 + Pulay + GGA : -0.151392E+00 -0.875917E-01 -0.188599E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.230091E-03 -0.118052E-03 -0.901443E-03 + atom # 236 + Hellmann-Feynman : -0.624924E-04 0.114488E-01 -0.143319E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733320E-06 -0.787608E-04 0.552872E-02 + Hartree pot. SCF incomplete : -0.208684E-07 -0.891036E-07 -0.189395E-05 + Pulay + GGA : 0.403604E-04 -0.113852E-01 0.144152E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.228862E-04 -0.152982E-04 0.888591E-01 + atom # 237 + Hellmann-Feynman : 0.281527E-04 -0.511980E-04 0.201569E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818061E-07 0.164927E-05 0.194063E-02 + Hartree pot. SCF incomplete : -0.579870E-07 -0.502315E-07 0.201434E-06 + Pulay + GGA : -0.304288E-04 0.622336E-04 -0.207256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.241592E-05 0.126347E-04 -0.374600E-02 + atom # 238 + Hellmann-Feynman : 0.466985E-01 0.267124E-01 -0.186078E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414900E-05 0.184558E-04 -0.647536E-02 + Hartree pot. SCF incomplete : 0.278978E-06 0.154005E-06 -0.545944E-06 + Pulay + GGA : -0.467003E-01 -0.267688E-01 0.192517E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.266037E-05 -0.377997E-04 0.579224E-01 + atom # 239 + Hellmann-Feynman : 0.154734E-01 -0.835748E-02 0.191454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132370E-03 -0.199957E-03 0.533441E-02 + Hartree pot. SCF incomplete : -0.373412E-07 -0.252884E-06 0.288105E-06 + Pulay + GGA : -0.151761E-01 0.866085E-02 -0.192320E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.164936E-03 0.103164E-03 -0.333079E-02 + atom # 240 + Hellmann-Feynman : 0.507334E-05 -0.513275E-01 0.142749E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202804E-07 0.191667E-03 -0.300562E-02 + Hartree pot. SCF incomplete : 0.169945E-06 -0.832072E-06 -0.164466E-05 + Pulay + GGA : -0.523824E-05 0.495035E-01 -0.143425E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : -0.152387E-07 -0.163319E-02 -0.705188E-01 + atom # 241 + Hellmann-Feynman : -0.482157E-01 -0.400502E-01 -0.141593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443484E-06 -0.786737E-05 -0.787341E-04 + Hartree pot. SCF incomplete : 0.359776E-06 -0.287173E-05 -0.106532E-05 + Pulay + GGA : 0.482111E-01 0.400157E-01 0.141672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.463079E-05 -0.452534E-04 -0.761341E-06 + atom # 242 + Hellmann-Feynman : 0.205473E-01 -0.677810E-01 -0.157600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542599E-05 0.147850E-05 -0.154483E-02 + Hartree pot. SCF incomplete : 0.119252E-07 0.217857E-06 0.208399E-05 + Pulay + GGA : -0.206396E-01 0.652014E-01 0.130708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.868765E-04 -0.257797E-02 -0.284341E-01 + atom # 243 + Hellmann-Feynman : 0.138421E-04 -0.106051E-01 -0.759521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105870E-07 0.622356E-05 0.170651E-04 + Hartree pot. SCF incomplete : 0.120814E-06 -0.335056E-06 0.186136E-05 + Pulay + GGA : -0.131979E-04 0.923922E-02 0.715959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.754418E-06 -0.136004E-02 -0.435430E-01 + atom # 244 + Hellmann-Feynman : 0.280688E-02 -0.360326E-01 0.537850E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175371E-04 -0.823417E-05 0.867540E-04 + Hartree pot. SCF incomplete : -0.204508E-06 0.158783E-05 0.166767E-06 + Pulay + GGA : -0.255025E-02 0.362506E-01 -0.536780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.273962E-03 0.211362E-03 0.115605E-02 + atom # 245 + Hellmann-Feynman : 0.662828E-03 -0.733829E-02 0.461961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420105E-05 -0.422059E-05 0.204853E-03 + Hartree pot. SCF incomplete : -0.575120E-06 -0.532856E-06 0.122951E-05 + Pulay + GGA : -0.661245E-03 0.737818E-02 -0.461406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.520932E-05 0.351314E-04 0.760381E-03 + atom # 246 + Hellmann-Feynman : 0.151876E-04 -0.112137E+00 -0.466712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.241463E-07 0.116284E-04 -0.118174E-03 + Hartree pot. SCF incomplete : 0.187200E-06 0.168067E-06 0.166280E-05 + Pulay + GGA : -0.170658E-04 0.112196E+00 0.466967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.166687E-05 0.715268E-04 0.138891E-03 + atom # 247 + Hellmann-Feynman : -0.122499E+00 -0.740420E-02 0.596098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489616E-05 -0.807394E-05 0.260334E-03 + Hartree pot. SCF incomplete : -0.971984E-07 -0.862179E-07 -0.292562E-06 + Pulay + GGA : 0.122905E+00 0.749981E-02 -0.596366E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.400433E-03 0.874555E-04 -0.785970E-05 + atom # 248 + Hellmann-Feynman : 0.907893E-01 0.364150E-01 -0.537334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112084E-04 -0.102418E-04 -0.266689E-03 + Hartree pot. SCF incomplete : -0.106084E-06 0.342733E-06 -0.938156E-08 + Pulay + GGA : -0.903208E-01 -0.363502E-01 0.537372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.479565E-03 0.549776E-04 -0.228067E-03 + atom # 249 + Hellmann-Feynman : 0.126825E-04 -0.380580E-01 0.177450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568428E-08 -0.348916E-05 -0.150405E-03 + Hartree pot. SCF incomplete : -0.201780E-06 0.163045E-08 -0.246393E-06 + Pulay + GGA : -0.121452E-04 0.382741E-01 -0.176958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.341247E-06 0.212606E-03 0.341353E-03 + atom # 250 + Hellmann-Feynman : -0.103916E+00 0.322699E-01 -0.141811E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485743E-04 0.119449E-03 0.638877E-02 + Hartree pot. SCF incomplete : -0.197874E-06 -0.705553E-06 -0.194879E-05 + Pulay + GGA : 0.103174E+00 -0.327057E-01 0.142635E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.790839E-03 -0.317111E-03 0.886948E-01 + atom # 251 + Hellmann-Feynman : -0.986584E-01 0.131942E-01 0.244408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.913009E-04 -0.598750E-05 0.206841E-02 + Hartree pot. SCF incomplete : -0.111181E-06 -0.358106E-06 0.271474E-07 + Pulay + GGA : 0.990458E-01 -0.132244E-01 -0.249573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.295942E-03 -0.364684E-04 -0.309630E-02 + atom # 252 + Hellmann-Feynman : 0.615925E-04 0.481282E-01 -0.174975E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874377E-06 -0.642475E-03 -0.662946E-02 + Hartree pot. SCF incomplete : 0.266086E-07 -0.213064E-06 -0.342829E-06 + Pulay + GGA : -0.204513E-04 -0.472713E-01 0.181515E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.420421E-04 0.214183E-03 0.587771E-01 + atom # 253 + Hellmann-Feynman : 0.953826E-06 -0.632560E-01 0.200588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131248E-07 -0.172750E-03 0.540760E-02 + Hartree pot. SCF incomplete : 0.303048E-07 0.444541E-06 0.929456E-07 + Pulay + GGA : -0.184555E-05 0.610171E-01 -0.201129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.874545E-06 -0.241117E-02 -0.474083E-05 + atom # 254 + Hellmann-Feynman : -0.163084E+00 0.355172E-02 0.142119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355561E-03 -0.780278E-04 -0.275106E-02 + Hartree pot. SCF incomplete : 0.508737E-06 -0.148256E-07 -0.170963E-05 + Pulay + GGA : 0.157628E+00 -0.281277E-02 -0.142833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.509957E-02 0.660909E-03 -0.740832E-01 + atom # 255 + Hellmann-Feynman : -0.243717E-04 -0.603310E-01 -0.179268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314798E-08 -0.454445E-05 -0.879872E-04 + Hartree pot. SCF incomplete : 0.805652E-06 -0.839487E-06 -0.226659E-05 + Pulay + GGA : 0.229333E-04 0.603521E-01 0.179382E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.629587E-06 0.157509E-04 0.233430E-04 + atom # 256 + Hellmann-Feynman : -0.150299E-05 0.356168E-01 -0.193597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710403E-08 0.599584E-06 -0.151591E-02 + Hartree pot. SCF incomplete : -0.185098E-06 0.275177E-06 0.145008E-05 + Pulay + GGA : 0.127939E-05 -0.330685E-01 0.165829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.401595E-06 0.254914E-02 -0.292823E-01 + atom # 257 + Hellmann-Feynman : -0.302464E-03 -0.321891E-01 -0.636770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229376E-05 0.243100E-05 -0.124128E-05 + Hartree pot. SCF incomplete : -0.842270E-06 0.906727E-06 0.377670E-05 + Pulay + GGA : 0.451431E-03 0.307767E-01 0.597877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.145830E-03 -0.140905E-02 -0.388904E-01 + atom # 258 + Hellmann-Feynman : -0.196755E-05 -0.617844E-01 0.419911E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244528E-07 -0.155204E-04 0.640903E-04 + Hartree pot. SCF incomplete : 0.752847E-06 0.798760E-07 0.387568E-05 + Pulay + GGA : -0.266221E-06 0.619378E-01 -0.418361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.145647E-05 0.137967E-03 0.161836E-02 + atom # 259 + Hellmann-Feynman : 0.825039E-05 0.270104E-01 0.460129E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.331008E-08 0.915675E-05 0.204450E-03 + Hartree pot. SCF incomplete : 0.120039E-05 -0.234407E-05 0.121588E-05 + Pulay + GGA : -0.101240E-04 -0.269570E-01 -0.459593E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.676582E-06 0.601922E-04 0.741846E-03 + atom # 260 + Hellmann-Feynman : 0.557042E-01 -0.305067E-01 -0.416073E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144700E-05 -0.229607E-05 -0.121736E-03 + Hartree pot. SCF incomplete : 0.251341E-05 -0.180234E-05 0.303818E-05 + Pulay + GGA : -0.558036E-01 0.306401E-01 0.416574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.954239E-04 0.129247E-03 0.382292E-03 + atom # 261 + Hellmann-Feynman : -0.576403E-05 0.112308E-02 0.574404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267226E-07 -0.104101E-04 0.374968E-03 + Hartree pot. SCF incomplete : 0.222624E-07 -0.168876E-06 -0.663166E-06 + Pulay + GGA : 0.530257E-05 -0.811890E-03 -0.573899E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.412474E-06 0.300616E-03 0.879251E-03 + atom # 262 + Hellmann-Feynman : 0.304821E-04 -0.508534E-01 -0.462136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299441E-07 -0.209690E-04 -0.292265E-03 + Hartree pot. SCF incomplete : -0.135432E-06 0.325487E-06 0.482242E-06 + Pulay + GGA : -0.302477E-04 0.511620E-01 0.463464E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.128840E-06 0.287956E-03 0.103628E-02 + atom # 263 + Hellmann-Feynman : 0.252653E-01 -0.154499E-01 0.218209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675679E-05 -0.202424E-04 -0.160714E-03 + Hartree pot. SCF incomplete : 0.186364E-06 0.123424E-06 0.161812E-06 + Pulay + GGA : -0.253840E-01 0.156673E-01 -0.216893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.125220E-03 0.197340E-03 0.115570E-02 + atom # 264 + Hellmann-Feynman : -0.411369E-04 -0.139688E+00 -0.142312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263733E-06 -0.238382E-03 0.629735E-02 + Hartree pot. SCF incomplete : 0.163281E-06 0.231580E-06 -0.174946E-05 + Pulay + GGA : -0.102401E-04 0.139653E+00 0.143143E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.509500E-04 -0.273336E-03 0.893890E-01 + atom # 265 + Hellmann-Feynman : 0.504523E-05 -0.305976E-01 0.194512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123805E-06 0.446882E-04 0.201014E-02 + Hartree pot. SCF incomplete : 0.242794E-06 -0.572177E-07 0.286692E-06 + Pulay + GGA : -0.484282E-05 0.309584E-01 -0.198331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.321397E-06 0.405467E-03 -0.180842E-02 + atom # 266 + Hellmann-Feynman : -0.245235E-01 -0.123631E-01 -0.189587E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128671E-03 -0.875727E-03 -0.662555E-02 + Hartree pot. SCF incomplete : 0.753160E-06 0.636121E-07 -0.688595E-07 + Pulay + GGA : 0.248352E-01 0.131986E-01 0.196197E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.441057E-03 -0.401616E-04 0.594748E-01 + atom # 267 + Hellmann-Feynman : -0.705717E-02 -0.398003E-02 0.181862E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141893E-03 -0.100702E-03 0.545605E-02 + Hartree pot. SCF incomplete : -0.193110E-06 -0.110502E-06 -0.161595E-06 + Pulay + GGA : 0.809304E-02 0.457784E-02 -0.182830E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.893786E-03 0.496997E-03 -0.422098E-02 + atom # 268 + Hellmann-Feynman : 0.370165E-05 -0.305728E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.654086E-07 -0.273154E-03 -0.301315E-02 + Hartree pot. SCF incomplete : 0.869746E-07 -0.363700E-06 -0.798633E-06 + Pulay + GGA : -0.399166E-05 0.302647E-01 -0.144767E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.268450E-06 -0.581536E-03 -0.652480E-01 + atom # 269 + Hellmann-Feynman : 0.270903E-02 0.157361E-02 -0.153813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288521E-05 0.231351E-05 -0.776559E-04 + Hartree pot. SCF incomplete : 0.391365E-05 0.213817E-05 -0.925357E-05 + Pulay + GGA : -0.274187E-02 -0.159201E-02 0.153890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.260411E-04 -0.139510E-04 -0.997516E-05 + atom # 270 + Hellmann-Feynman : 0.439315E-01 -0.333692E-01 -0.239686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115258E-04 -0.162261E-04 -0.152362E-02 + Hartree pot. SCF incomplete : 0.400120E-07 0.825038E-07 0.206816E-05 + Pulay + GGA : -0.415668E-01 0.322823E-01 0.209445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.235316E-02 -0.110309E-02 -0.317621E-01 + atom # 271 + Hellmann-Feynman : 0.438583E-06 -0.598794E-01 -0.615533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132587E-07 0.459858E-05 -0.467436E-05 + Hartree pot. SCF incomplete : -0.498480E-06 0.112904E-05 0.143919E-05 + Pulay + GGA : -0.101697E-05 0.586147E-01 0.576851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.109012E-05 -0.125898E-02 -0.386850E-01 + atom # 272 + Hellmann-Feynman : -0.804831E-01 -0.463784E-01 0.436921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775838E-05 -0.483735E-05 0.746509E-04 + Hartree pot. SCF incomplete : 0.700480E-07 0.103023E-06 0.553981E-05 + Pulay + GGA : 0.805319E-01 0.464139E-01 -0.435345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.411288E-04 0.307880E-04 0.165702E-02 + atom # 273 + Hellmann-Feynman : 0.949261E-03 -0.421926E-01 0.470326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881717E-05 -0.127515E-04 0.187628E-03 + Hartree pot. SCF incomplete : -0.743032E-05 0.133704E-04 0.126616E-05 + Pulay + GGA : -0.898395E-03 0.422485E-01 -0.469692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.346193E-04 0.565717E-04 0.822891E-03 + atom # 274 + Hellmann-Feynman : -0.348260E-04 -0.160808E-01 -0.384983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108806E-08 0.105036E-04 -0.124539E-03 + Hartree pot. SCF incomplete : 0.201785E-05 0.989621E-06 0.468540E-05 + Pulay + GGA : 0.325451E-04 0.162110E-01 0.385697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.261980E-06 0.141665E-03 0.594088E-03 + atom # 275 + Hellmann-Feynman : 0.823019E-02 0.462788E-02 0.619976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197014E-05 0.357567E-05 0.375156E-03 + Hartree pot. SCF incomplete : -0.391144E-06 -0.235366E-06 -0.450243E-06 + Pulay + GGA : -0.833540E-02 -0.469663E-02 -0.619670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.103635E-03 -0.654101E-04 0.680380E-03 + atom # 276 + Hellmann-Feynman : 0.499073E-02 -0.262483E-01 -0.420435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754443E-05 0.980922E-05 -0.234684E-03 + Hartree pot. SCF incomplete : 0.338956E-07 0.512167E-07 -0.606857E-07 + Pulay + GGA : -0.491593E-02 0.263742E-01 0.421906E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.672939E-04 0.135763E-03 0.123572E-02 + atom # 277 + Hellmann-Feynman : -0.101991E-04 -0.214967E-01 0.141463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.562787E-08 0.157728E-04 -0.124774E-03 + Hartree pot. SCF incomplete : 0.132606E-06 0.379818E-06 0.189904E-06 + Pulay + GGA : 0.124636E-04 0.215601E-01 -0.140180E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.240272E-05 0.795055E-04 0.115827E-02 + atom # 278 + Hellmann-Feynman : -0.793393E-01 -0.459067E-01 -0.144039E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458111E-03 -0.226178E-03 0.584811E-02 + Hartree pot. SCF incomplete : -0.120254E-06 -0.743345E-07 -0.181388E-05 + Pulay + GGA : 0.790734E-01 0.458069E-01 0.144877E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.724215E-03 -0.326044E-03 0.895944E-01 + atom # 279 + Hellmann-Feynman : -0.601158E-01 -0.394089E-01 0.247931E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386497E-04 0.285891E-04 0.204658E-02 + Hartree pot. SCF incomplete : 0.264183E-07 -0.974579E-07 0.105948E-06 + Pulay + GGA : 0.598134E-01 0.393531E-01 -0.251524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.341002E-03 -0.272905E-04 -0.154630E-02 + atom # 280 + Hellmann-Feynman : 0.418707E-04 -0.132324E-01 -0.179387E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616116E-06 -0.218127E-03 -0.655866E-02 + Hartree pot. SCF incomplete : 0.989623E-08 -0.860531E-07 -0.896360E-06 + Pulay + GGA : -0.976484E-05 0.133025E-01 0.186018E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.327319E-04 -0.148141E-03 0.597532E-01 + atom # 281 + Hellmann-Feynman : -0.549228E-01 0.319050E-01 0.200587E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133500E-03 0.584440E-04 0.540758E-02 + Hartree pot. SCF incomplete : 0.382823E-06 -0.181856E-06 0.107558E-06 + Pulay + GGA : 0.529828E-01 -0.307905E-01 -0.201129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.207312E-02 0.117282E-02 -0.121204E-04 + atom # 282 + Hellmann-Feynman : -0.264854E-01 0.153184E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201347E-03 0.749560E-04 -0.301271E-02 + Hartree pot. SCF incomplete : -0.272878E-06 0.248395E-06 -0.783996E-06 + Pulay + GGA : 0.262185E-01 -0.151685E-01 -0.144767E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.468559E-03 0.225111E-03 -0.652489E-01 + atom # 283 + Hellmann-Feynman : -0.523663E-01 0.301907E-01 -0.179291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465439E-05 0.358846E-05 -0.876984E-04 + Hartree pot. SCF incomplete : -0.259921E-06 0.123739E-05 -0.225001E-05 + Pulay + GGA : 0.523851E-01 -0.301990E-01 0.179403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.137896E-04 -0.355069E-05 0.217626E-04 + atom # 284 + Hellmann-Feynman : -0.685421E-02 0.548089E-01 -0.239511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199537E-04 -0.156764E-05 -0.152357E-02 + Hartree pot. SCF incomplete : 0.638759E-07 -0.128850E-07 0.204701E-05 + Pulay + GGA : 0.713309E-02 -0.522777E-01 0.209274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.258989E-03 0.252960E-02 -0.317588E-01 + atom # 285 + Hellmann-Feynman : -0.518376E-01 0.299439E-01 -0.615483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299002E-05 -0.407188E-06 -0.468640E-05 + Hartree pot. SCF incomplete : 0.716175E-06 -0.986072E-06 0.142215E-05 + Pulay + GGA : 0.507588E-01 -0.293349E-01 0.576802E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.107506E-02 0.607607E-03 -0.386844E-01 + atom # 286 + Hellmann-Feynman : -0.536243E-01 0.310541E-01 0.419993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134992E-04 0.771672E-05 0.642947E-04 + Hartree pot. SCF incomplete : 0.508623E-06 0.683066E-06 0.380493E-05 + Pulay + GGA : 0.537504E-01 -0.311169E-01 -0.418446E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.113088E-03 -0.544050E-04 0.161471E-02 + atom # 287 + Hellmann-Feynman : -0.360250E-01 0.220343E-01 0.470254E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155837E-04 -0.772072E-06 0.187680E-03 + Hartree pot. SCF incomplete : 0.724465E-05 -0.134722E-04 0.130941E-05 + Pulay + GGA : 0.360979E-01 -0.220103E-01 -0.469621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.646265E-04 0.982644E-05 0.822637E-03 + atom # 288 + Hellmann-Feynman : -0.139657E-01 0.804415E-02 -0.385018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.941538E-05 -0.547179E-05 -0.124620E-03 + Hartree pot. SCF incomplete : 0.195270E-05 0.115214E-05 0.480568E-05 + Pulay + GGA : 0.140681E-01 -0.809866E-02 0.385732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.113810E-03 -0.588317E-04 0.593519E-03 + atom # 289 + Hellmann-Feynman : 0.105995E-02 -0.629723E-03 0.574378E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118386E-04 0.679399E-05 0.373778E-03 + Hartree pot. SCF incomplete : -0.153063E-06 0.739955E-07 -0.647473E-06 + Pulay + GGA : -0.797817E-03 0.495093E-03 -0.573882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.250137E-03 -0.127762E-03 0.869505E-03 + atom # 290 + Hellmann-Feynman : -0.201828E-01 0.174813E-01 -0.420467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497721E-05 -0.126709E-04 -0.234891E-03 + Hartree pot. SCF incomplete : 0.292939E-07 -0.816634E-08 -0.716176E-07 + Pulay + GGA : 0.203290E-01 -0.174702E-01 0.421935E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.151137E-03 -0.158752E-05 0.123360E-02 + atom # 291 + Hellmann-Feynman : -0.186966E-01 0.106310E-01 0.141440E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131255E-04 -0.832718E-05 -0.125134E-03 + Hartree pot. SCF incomplete : 0.398495E-06 -0.100105E-06 0.175801E-06 + Pulay + GGA : 0.187491E-01 -0.106523E-01 -0.140160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.660867E-04 -0.297732E-04 0.115457E-02 + atom # 292 + Hellmann-Feynman : -0.120813E+00 0.696951E-01 -0.142313E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241183E-03 0.179812E-03 0.629164E-02 + Hartree pot. SCF incomplete : 0.277254E-06 0.364078E-07 -0.173710E-05 + Pulay + GGA : 0.120737E+00 -0.696751E-01 0.143144E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.316743E-03 0.199833E-03 0.893458E-01 + atom # 293 + Hellmann-Feynman : -0.638671E-01 -0.326202E-01 0.247895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108982E-05 -0.436694E-04 0.204593E-02 + Hartree pot. SCF incomplete : -0.790450E-07 0.646612E-07 0.124004E-06 + Pulay + GGA : 0.636614E-01 0.323929E-01 -0.251477E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.204713E-03 -0.270884E-03 -0.153594E-02 + atom # 294 + Hellmann-Feynman : -0.110850E-01 0.611700E-02 -0.179383E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204709E-03 0.135423E-03 -0.655823E-02 + Hartree pot. SCF incomplete : -0.761486E-07 0.613955E-07 -0.897746E-06 + Pulay + GGA : 0.112017E-01 -0.621223E-02 0.186017E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.880817E-04 0.402531E-04 0.597782E-01 + atom # 295 + Hellmann-Feynman : -0.151342E-01 -0.896334E-02 0.191481E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.909843E-04 0.185976E-03 0.533378E-02 + Hartree pot. SCF incomplete : -0.170545E-06 0.138412E-06 0.847927E-07 + Pulay + GGA : 0.152486E-01 0.855305E-02 -0.192347E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.232346E-04 -0.224175E-03 -0.331894E-02 + atom # 296 + Hellmann-Feynman : -0.784441E-01 -0.142825E+00 0.142118E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145806E-03 0.285386E-03 -0.275130E-02 + Hartree pot. SCF incomplete : 0.221094E-06 0.445162E-06 -0.171489E-05 + Pulay + GGA : 0.763586E-01 0.137726E+00 -0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.193945E-02 -0.481269E-02 -0.740850E-01 + atom # 297 + Hellmann-Feynman : -0.105130E-01 0.617079E-01 -0.141475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.755990E-05 0.552103E-05 -0.783858E-04 + Hartree pot. SCF incomplete : -0.276791E-06 -0.279971E-06 0.177912E-06 + Pulay + GGA : 0.104805E-01 -0.616796E-01 0.141548E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.403207E-04 0.335598E-04 -0.485085E-05 + atom # 298 + Hellmann-Feynman : 0.308926E-01 -0.178155E-01 -0.193613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232667E-06 0.327572E-07 -0.151606E-02 + Hartree pot. SCF incomplete : 0.114811E-06 -0.301392E-06 0.141430E-05 + Pulay + GGA : -0.286480E-01 0.164746E-01 0.165842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224500E-02 -0.134113E-02 -0.292862E-01 + atom # 299 + Hellmann-Feynman : -0.279819E-01 0.158871E-01 -0.636867E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434819E-07 -0.111028E-05 -0.128834E-05 + Hartree pot. SCF incomplete : 0.383162E-06 -0.124547E-05 0.378123E-05 + Pulay + GGA : 0.268471E-01 -0.150720E-01 0.597971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.113446E-02 0.812749E-03 -0.388935E-01 + atom # 300 + Hellmann-Feynman : -0.325914E-01 0.155369E-01 0.537813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150699E-04 -0.114708E-04 0.874847E-04 + Hartree pot. SCF incomplete : -0.970386E-07 0.667493E-07 0.223926E-05 + Pulay + GGA : 0.326449E-01 -0.158490E-01 -0.536753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.383320E-04 -0.323425E-03 0.114931E-02 + atom # 301 + Hellmann-Feynman : 0.234717E-01 -0.134696E-01 0.460018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.782264E-05 -0.408284E-05 0.203817E-03 + Hartree pot. SCF incomplete : -0.124859E-05 0.231549E-05 0.135501E-05 + Pulay + GGA : -0.234296E-01 0.134519E-01 -0.459484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.486790E-04 -0.195023E-04 0.738983E-03 + atom # 302 + Hellmann-Feynman : 0.142294E-02 0.634242E-01 -0.416018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118719E-05 0.247052E-05 -0.121015E-03 + Hartree pot. SCF incomplete : -0.406574E-06 0.309698E-05 0.313168E-05 + Pulay + GGA : -0.135524E-02 -0.635618E-01 0.416515E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.661065E-04 -0.132053E-03 0.379770E-03 + atom # 303 + Hellmann-Feynman : 0.548478E-01 0.109585E+00 0.596074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.634306E-05 0.832487E-05 0.260316E-03 + Hartree pot. SCF incomplete : 0.174462E-07 0.206005E-06 -0.885486E-08 + Pulay + GGA : -0.549727E-01 -0.109939E+00 -0.596340E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : -0.131196E-03 -0.344970E-03 -0.629561E-05 + atom # 304 + Hellmann-Feynman : -0.439832E-01 0.255481E-01 -0.462215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174820E-04 0.931529E-05 -0.292367E-03 + Hartree pot. SCF incomplete : 0.180655E-06 -0.297005E-06 0.456416E-06 + Pulay + GGA : 0.442475E-01 -0.256794E-01 0.463541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.247027E-03 -0.122327E-03 0.103336E-02 + atom # 305 + Hellmann-Feynman : -0.873696E-03 0.295665E-01 0.218257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206229E-04 0.335013E-05 -0.160716E-03 + Hartree pot. SCF incomplete : 0.206068E-06 0.895506E-07 0.123615E-06 + Pulay + GGA : 0.990889E-03 -0.297444E-01 -0.216943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.967761E-04 -0.174483E-03 0.115389E-02 + atom # 306 + Hellmann-Feynman : 0.798986E-01 0.737672E-01 -0.141810E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886658E-04 0.357458E-04 0.637507E-02 + Hartree pot. SCF incomplete : -0.435267E-06 0.499749E-06 -0.221790E-05 + Pulay + GGA : -0.799540E-01 -0.729506E-01 0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.327417E-04 0.852900E-03 0.886561E-01 + atom # 307 + Hellmann-Feynman : -0.264379E-01 0.151620E-01 0.194356E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356639E-04 -0.211851E-04 0.200872E-02 + Hartree pot. SCF incomplete : 0.625426E-07 0.230386E-06 0.308484E-06 + Pulay + GGA : 0.267266E-01 -0.153062E-01 -0.198166E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.324387E-03 -0.165136E-03 -0.180152E-02 + atom # 308 + Hellmann-Feynman : -0.227597E-01 -0.154000E-01 -0.189575E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705651E-03 0.574204E-03 -0.662769E-02 + Hartree pot. SCF incomplete : 0.429213E-06 0.616468E-06 -0.685324E-07 + Pulay + GGA : 0.236574E-01 0.151741E-01 0.196190E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.192497E-03 0.348925E-03 0.595222E-01 + atom # 309 + Hellmann-Feynman : -0.159348E+00 -0.918060E-01 0.187144E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248280E-03 0.124276E-03 0.539058E-02 + Hartree pot. SCF incomplete : -0.589007E-06 -0.351735E-06 -0.273575E-06 + Pulay + GGA : 0.153882E+00 0.886510E-01 -0.188145E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.521884E-02 -0.303101E-02 -0.461847E-02 + atom # 310 + Hellmann-Feynman : -0.103157E+00 -0.885424E-01 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603362E-03 0.355642E-03 -0.199451E-02 + Hartree pot. SCF incomplete : -0.110698E-06 -0.197824E-06 -0.185319E-05 + Pulay + GGA : 0.995689E-01 0.843655E-01 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.298522E-02 -0.382147E-02 -0.678014E-01 + atom # 311 + Hellmann-Feynman : -0.167674E-01 -0.970519E-02 -0.150164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136271E-04 0.894871E-05 -0.851210E-04 + Hartree pot. SCF incomplete : -0.287462E-06 -0.130696E-06 0.877649E-06 + Pulay + GGA : 0.167627E-01 0.970329E-02 0.150247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.858804E-05 0.691780E-05 -0.385377E-06 + atom # 312 + Hellmann-Feynman : -0.690277E-01 0.160630E-01 -0.157804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165595E-05 -0.508110E-05 -0.154477E-02 + Hartree pot. SCF incomplete : -0.322781E-07 -0.625505E-07 0.193918E-05 + Pulay + GGA : 0.668692E-01 -0.147581E-01 0.130906E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.216014E-02 0.129977E-02 -0.284411E-01 + atom # 313 + Hellmann-Feynman : -0.544409E-01 -0.361454E-01 -0.668975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.260982E-05 0.196299E-05 0.279863E-05 + Hartree pot. SCF incomplete : -0.163349E-06 -0.233988E-06 0.205593E-05 + Pulay + GGA : 0.525981E-01 0.365558E-01 0.626935E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.184035E-02 0.412163E-03 -0.420351E-01 + atom # 314 + Hellmann-Feynman : -0.654005E-01 -0.376501E-01 0.567089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.846204E-05 0.475316E-05 0.954934E-04 + Hartree pot. SCF incomplete : -0.629321E-06 -0.381937E-06 0.703819E-06 + Pulay + GGA : 0.650873E-01 0.374819E-01 -0.566409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.305306E-03 -0.163910E-03 0.776252E-03 + atom # 315 + Hellmann-Feynman : -0.681287E-02 0.317456E-02 0.461957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619545E-05 -0.874307E-06 0.204814E-03 + Hartree pot. SCF incomplete : 0.299505E-06 -0.530060E-06 0.180802E-05 + Pulay + GGA : 0.683775E-02 -0.317865E-02 -0.461402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.189902E-04 -0.549507E-05 0.761438E-03 + atom # 316 + Hellmann-Feynman : -0.431459E-02 -0.606915E-01 -0.453447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471143E-05 -0.237695E-05 -0.122923E-03 + Hartree pot. SCF incomplete : -0.658954E-06 0.674289E-06 0.129638E-05 + Pulay + GGA : 0.423719E-02 0.605450E-01 0.453893E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.733508E-04 -0.148263E-03 0.324208E-03 + atom # 317 + Hellmann-Feynman : 0.963470E-01 0.556497E-01 0.702057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444759E-04 0.254614E-04 0.324914E-03 + Hartree pot. SCF incomplete : -0.209715E-06 -0.111252E-06 -0.108828E-06 + Pulay + GGA : -0.969990E-01 -0.560191E-01 -0.703379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.607704E-03 -0.344020E-03 -0.997568E-03 + atom # 318 + Hellmann-Feynman : -0.139265E-01 -0.967257E-01 -0.537344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135625E-04 -0.537744E-05 -0.266324E-03 + Hartree pot. SCF incomplete : 0.453808E-07 0.369058E-06 0.293435E-06 + Pulay + GGA : 0.137404E-01 0.963106E-01 0.537379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.199605E-03 -0.420150E-03 -0.230925E-03 + atom # 319 + Hellmann-Feynman : 0.120831E-01 -0.114094E+00 0.149925E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665508E-05 -0.180129E-04 -0.131293E-03 + Hartree pot. SCF incomplete : 0.189704E-06 0.527218E-07 0.171949E-06 + Pulay + GGA : -0.128229E-01 0.113381E+00 -0.150312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.732907E-03 -0.731585E-03 -0.518109E-03 + atom # 320 + Hellmann-Feynman : 0.310808E-01 0.178946E-01 -0.141296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374941E-04 0.604570E-04 0.667973E-02 + Hartree pot. SCF incomplete : -0.824583E-06 -0.479285E-06 -0.268066E-05 + Pulay + GGA : -0.305452E-01 -0.175840E-01 0.142109E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.572328E-03 0.370592E-03 0.880175E-01 + atom # 321 + Hellmann-Feynman : 0.606357E-01 0.787426E-01 0.244422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385339E-04 0.825801E-04 0.206839E-02 + Hartree pot. SCF incomplete : 0.744040E-08 0.376386E-06 0.104560E-06 + Pulay + GGA : -0.608604E-01 -0.790379E-01 -0.249581E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.186121E-03 -0.212382E-03 -0.309012E-02 + atom # 322 + Hellmann-Feynman : 0.678594E-01 0.699289E-01 -0.211095E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121196E-02 0.448038E-03 -0.697766E-02 + Hartree pot. SCF incomplete : 0.212769E-06 0.402771E-07 0.237562E-06 + Pulay + GGA : -0.665651E-01 -0.700628E-01 0.217553E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.825677E-04 0.314221E-03 0.575993E-01 + atom # 323 + Hellmann-Feynman : -0.154592E-01 -0.836525E-02 0.191455E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132304E-03 -0.199930E-03 0.533439E-02 + Hartree pot. SCF incomplete : 0.474428E-07 -0.219114E-06 0.618154E-07 + Pulay + GGA : 0.151619E-01 0.866807E-02 -0.192321E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.164955E-03 0.102668E-03 -0.332994E-02 + atom # 324 + Hellmann-Feynman : -0.128474E+00 -0.448659E-01 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.645327E-03 0.282973E-03 -0.199561E-02 + Hartree pot. SCF incomplete : -0.212324E-06 0.713473E-08 -0.185115E-05 + Pulay + GGA : 0.123067E+00 0.438379E-01 -0.144315E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.476225E-02 -0.745067E-03 -0.678010E-01 + atom # 325 + Hellmann-Feynman : 0.482047E-01 -0.400545E-01 -0.141588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.459789E-06 -0.788241E-05 -0.787162E-04 + Hartree pot. SCF incomplete : -0.495196E-06 -0.147469E-06 0.145309E-06 + Pulay + GGA : -0.481995E-01 0.400171E-01 0.141666E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.513943E-05 -0.454868E-04 -0.547708E-06 + atom # 326 + Hellmann-Feynman : -0.205277E-01 -0.677797E-01 -0.157620E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542370E-05 0.147796E-05 -0.154482E-02 + Hartree pot. SCF incomplete : -0.579921E-07 -0.157139E-07 0.194334E-05 + Pulay + GGA : 0.206205E-01 0.652001E-01 0.130728E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.873253E-04 -0.257812E-02 -0.284343E-01 + atom # 327 + Hellmann-Feynman : -0.587108E-01 -0.290466E-01 -0.668830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166808E-05 0.347261E-05 0.282267E-05 + Hartree pot. SCF incomplete : -0.300728E-06 -0.195273E-08 0.208760E-05 + Pulay + GGA : 0.581550E-01 0.272247E-01 0.626800E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.554460E-03 -0.181835E-02 -0.420257E-01 + atom # 328 + Hellmann-Feynman : -0.280317E-02 -0.360450E-01 0.537849E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175265E-04 -0.821696E-05 0.867216E-04 + Hartree pot. SCF incomplete : 0.223093E-07 -0.160451E-06 0.232312E-05 + Pulay + GGA : 0.254614E-02 0.362647E-01 -0.536783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.274535E-03 0.211301E-03 0.115550E-02 + atom # 329 + Hellmann-Feynman : -0.640686E-03 -0.732713E-02 0.461969E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423163E-05 -0.417903E-05 0.204842E-03 + Hartree pot. SCF incomplete : -0.322635E-06 0.477336E-06 0.171319E-05 + Pulay + GGA : 0.641767E-03 0.736338E-02 -0.461414E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.347373E-05 0.325536E-04 0.761909E-03 + atom # 330 + Hellmann-Feynman : -0.548358E-01 0.267047E-01 -0.453473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540466E-06 0.536107E-05 -0.122818E-03 + Hartree pot. SCF incomplete : 0.327914E-06 -0.954015E-06 0.127651E-05 + Pulay + GGA : 0.546586E-01 -0.266868E-01 0.453919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.176388E-03 0.223511E-04 0.324363E-03 + atom # 331 + Hellmann-Feynman : 0.122476E+00 -0.740364E-02 0.596120E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493204E-05 -0.801958E-05 0.260423E-03 + Hartree pot. SCF incomplete : 0.199237E-06 -0.621903E-07 -0.320020E-07 + Pulay + GGA : -0.122879E+00 0.749963E-02 -0.596389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.398270E-03 0.879037E-04 -0.869930E-05 + atom # 332 + Hellmann-Feynman : -0.907594E-01 0.364406E-01 -0.537341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111954E-04 -0.102392E-04 -0.266692E-03 + Hartree pot. SCF incomplete : 0.340940E-06 -0.151470E-06 0.300443E-06 + Pulay + GGA : 0.902915E-01 -0.363749E-01 0.537378E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.478825E-03 0.553490E-04 -0.228977E-03 + atom # 333 + Hellmann-Feynman : -0.929826E-01 0.675976E-01 0.149874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120407E-04 0.134740E-04 -0.131793E-03 + Hartree pot. SCF incomplete : 0.124045E-06 0.173443E-06 0.203319E-06 + Pulay + GGA : 0.919799E-01 -0.678681E-01 -0.150274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.101461E-02 -0.256837E-03 -0.531763E-03 + atom # 334 + Hellmann-Feynman : 0.103771E+00 0.322863E-01 -0.141811E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.478441E-04 0.119641E-03 0.638876E-02 + Hartree pot. SCF incomplete : 0.212933E-06 -0.630798E-06 -0.220745E-05 + Pulay + GGA : -0.103095E+00 -0.327363E-01 0.142634E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.724506E-03 -0.330972E-03 0.886912E-01 + atom # 335 + Hellmann-Feynman : 0.986613E-01 0.131662E-01 0.244388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.909852E-04 -0.601458E-05 0.206848E-02 + Hartree pot. SCF incomplete : 0.336549E-06 -0.177976E-06 0.964545E-07 + Pulay + GGA : -0.990471E-01 -0.131945E-01 -0.249553E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.294487E-03 -0.344942E-04 -0.309688E-02 + atom # 336 + Hellmann-Feynman : 0.947179E-01 0.235321E-01 -0.211085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238941E-03 -0.124485E-02 -0.696072E-02 + Hartree pot. SCF incomplete : 0.151538E-06 0.156920E-06 0.234544E-06 + Pulay + GGA : -0.941416E-01 -0.224036E-01 0.217538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.337562E-03 -0.116175E-03 0.575682E-01 + atom # 337 + Hellmann-Feynman : -0.815063E-01 -0.179513E-01 0.190714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292621E-03 -0.258082E-03 0.523750E-02 + Hartree pot. SCF incomplete : -0.526408E-06 -0.276536E-07 -0.583463E-07 + Pulay + GGA : 0.777123E-01 0.182117E-01 -0.191726E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.350197E-02 0.226854E-05 -0.488442E-02 + atom # 338 + Hellmann-Feynman : -0.148901E+00 -0.210593E-01 0.144426E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.703457E-03 -0.205339E-03 -0.122662E-02 + Hartree pot. SCF incomplete : 0.217951E-06 -0.456605E-06 -0.165865E-05 + Pulay + GGA : 0.142036E+00 0.206161E-01 -0.145045E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.616105E-02 -0.648988E-03 -0.631303E-01 + atom # 339 + Hellmann-Feynman : -0.214088E-02 -0.634940E-01 -0.195032E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105472E-05 0.143889E-04 -0.100290E-03 + Hartree pot. SCF incomplete : 0.407080E-06 0.589280E-06 0.562867E-06 + Pulay + GGA : 0.214140E-02 0.634982E-01 0.195169E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.197641E-05 0.191102E-04 0.373724E-04 + atom # 340 + Hellmann-Feynman : -0.558808E-01 -0.285691E-02 -0.208205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245851E-04 0.163874E-04 -0.153400E-02 + Hartree pot. SCF incomplete : -0.770957E-06 0.174897E-06 0.269163E-05 + Pulay + GGA : 0.541543E-01 0.332139E-02 0.177795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.175191E-02 0.481043E-03 -0.319410E-01 + atom # 341 + Hellmann-Feynman : -0.537205E-01 -0.130945E-01 -0.647268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268580E-04 0.134761E-04 -0.259284E-05 + Hartree pot. SCF incomplete : 0.478718E-06 -0.433131E-06 0.275684E-05 + Pulay + GGA : 0.521301E-01 0.122520E-01 0.605858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.161676E-02 -0.829420E-03 -0.414101E-01 + atom # 342 + Hellmann-Feynman : -0.652339E-02 -0.490732E-01 0.436351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622140E-05 0.564058E-05 0.119317E-03 + Hartree pot. SCF incomplete : 0.435901E-07 0.309911E-07 0.225557E-05 + Pulay + GGA : 0.623038E-02 0.492010E-01 -0.435119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.286747E-03 0.133507E-03 0.135319E-02 + atom # 343 + Hellmann-Feynman : 0.121455E-01 -0.966251E-02 0.451251E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114911E-04 0.119252E-04 0.171970E-03 + Hartree pot. SCF incomplete : 0.959391E-06 0.326975E-06 0.207839E-05 + Pulay + GGA : -0.122050E-01 0.965147E-02 -0.450691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.470916E-04 0.120647E-05 0.734548E-03 + atom # 344 + Hellmann-Feynman : 0.173105E-01 -0.658159E-01 -0.485812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698232E-05 0.109707E-04 -0.123604E-03 + Hartree pot. SCF incomplete : 0.784378E-06 0.228387E-06 0.801696E-06 + Pulay + GGA : -0.175329E-01 0.658694E-01 0.486210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.214632E-03 0.646738E-04 0.275886E-03 + atom # 345 + Hellmann-Feynman : 0.740639E-01 -0.111897E-01 0.759994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240409E-04 -0.135373E-04 0.237401E-03 + Hartree pot. SCF incomplete : -0.999949E-07 -0.466493E-07 -0.559491E-06 + Pulay + GGA : -0.740259E-01 0.111657E-01 -0.760035E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.139009E-04 -0.376287E-04 0.195625E-03 + atom # 346 + Hellmann-Feynman : -0.540452E-01 -0.215308E-01 -0.489190E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.992131E-05 -0.126504E-05 -0.229721E-03 + Hartree pot. SCF incomplete : -0.648734E-06 0.173599E-06 0.262489E-06 + Pulay + GGA : 0.535410E-01 0.215535E-01 0.489680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.494947E-03 0.216565E-04 0.260462E-03 + atom # 347 + Hellmann-Feynman : 0.494521E-02 -0.302147E-01 0.179752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121317E-04 -0.287149E-05 -0.173927E-03 + Hartree pot. SCF incomplete : -0.160579E-06 0.270588E-07 0.339557E-06 + Pulay + GGA : -0.552033E-02 0.302093E-01 -0.180302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.587408E-03 -0.828071E-05 -0.723774E-03 + atom # 348 + Hellmann-Feynman : 0.118832E+00 -0.616240E-01 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159643E-03 -0.159524E-02 0.911188E-02 + Hartree pot. SCF incomplete : -0.575833E-06 0.694921E-07 -0.262081E-05 + Pulay + GGA : -0.119072E+00 0.626928E-01 0.142958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.812226E-04 -0.526376E-03 0.877138E-01 + atom # 349 + Hellmann-Feynman : 0.202119E+00 0.799692E-02 0.266799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203120E-04 0.127888E-04 0.184505E-02 + Hartree pot. SCF incomplete : 0.160539E-06 -0.436504E-07 0.555849E-06 + Pulay + GGA : -0.202135E+00 -0.828402E-02 -0.271618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : -0.368874E-04 -0.274359E-03 -0.297396E-02 + atom # 350 + Hellmann-Feynman : 0.243863E+00 -0.300068E-01 -0.198617E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679838E-03 -0.184071E-02 -0.842239E-02 + Hartree pot. SCF incomplete : 0.432628E-06 -0.401909E-06 0.472831E-06 + Pulay + GGA : -0.244746E+00 0.316829E-01 0.204935E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.202782E-03 -0.164969E-03 0.547584E-01 + atom # 351 + Hellmann-Feynman : 0.707095E-02 -0.397912E-02 0.181863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141825E-03 -0.100679E-03 0.545610E-02 + Hartree pot. SCF incomplete : 0.211456E-06 -0.137936E-06 -0.386052E-06 + Pulay + GGA : -0.810665E-02 0.457787E-02 -0.182831E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.893668E-03 0.497935E-03 -0.422001E-02 + atom # 352 + Hellmann-Feynman : -0.812478E-01 0.469443E-01 0.144385E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429758E-03 -0.288458E-03 -0.229173E-02 + Hartree pot. SCF incomplete : 0.133282E-06 0.520168E-07 -0.172061E-05 + Pulay + GGA : 0.772349E-01 -0.446265E-01 -0.145000E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.358292E-02 0.202937E-02 -0.638133E-01 + atom # 353 + Hellmann-Feynman : -0.274369E-02 0.156927E-02 -0.153791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287573E-05 0.231753E-05 -0.776368E-04 + Hartree pot. SCF incomplete : 0.318723E-05 0.111611E-05 -0.176156E-05 + Pulay + GGA : 0.276760E-02 -0.158652E-02 0.153858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.242141E-04 -0.138200E-04 -0.126966E-04 + atom # 354 + Hellmann-Feynman : -0.439026E-01 -0.333791E-01 -0.239702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115259E-04 -0.162278E-04 -0.152361E-02 + Hartree pot. SCF incomplete : -0.981048E-06 0.385144E-06 0.234847E-05 + Pulay + GGA : 0.415378E-01 0.322915E-01 0.209461E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.235429E-02 -0.110344E-02 -0.317630E-01 + atom # 355 + Hellmann-Feynman : 0.310509E-01 -0.180056E-01 -0.646687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.782690E-05 -0.320782E-05 0.179390E-05 + Hartree pot. SCF incomplete : 0.482462E-07 0.166774E-06 0.226949E-05 + Pulay + GGA : -0.302456E-01 0.175187E-01 0.603851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.813198E-03 -0.489919E-03 -0.428313E-01 + atom # 356 + Hellmann-Feynman : 0.804949E-01 -0.463794E-01 0.436946E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.776706E-05 -0.486335E-05 0.746642E-04 + Hartree pot. SCF incomplete : -0.173762E-05 -0.308999E-06 0.242682E-06 + Pulay + GGA : -0.805408E-01 0.464154E-01 -0.435362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.398883E-04 0.307938E-04 0.165890E-02 + atom # 357 + Hellmann-Feynman : -0.928813E-03 -0.421909E-01 0.470326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881569E-05 -0.127242E-04 0.187626E-03 + Hartree pot. SCF incomplete : 0.358051E-05 -0.429287E-07 0.207739E-05 + Pulay + GGA : 0.881813E-03 0.422611E-01 -0.469693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.346043E-04 0.574592E-04 0.823090E-03 + atom # 358 + Hellmann-Feynman : -0.998858E-02 0.557573E-02 -0.391934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156337E-04 -0.935712E-05 -0.110620E-03 + Hartree pot. SCF incomplete : 0.181614E-05 0.537915E-07 0.229891E-05 + Pulay + GGA : 0.979529E-02 -0.545939E-02 0.392581E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.175839E-03 0.107033E-03 0.538511E-03 + atom # 359 + Hellmann-Feynman : -0.822954E-02 0.462811E-02 0.619934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197244E-05 0.355225E-05 0.375133E-03 + Hartree pot. SCF incomplete : 0.423429E-06 -0.145424E-06 -0.313299E-06 + Pulay + GGA : 0.833742E-02 -0.469692E-02 -0.619629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.106334E-03 -0.654089E-04 0.680385E-03 + atom # 360 + Hellmann-Feynman : -0.496298E-02 -0.262662E-01 -0.420449E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760961E-05 0.979556E-05 -0.234699E-03 + Hartree pot. SCF incomplete : -0.471475E-06 0.121742E-06 0.233895E-06 + Pulay + GGA : 0.488919E-02 0.263929E-01 0.421920E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.666535E-04 0.136691E-03 0.123700E-02 + atom # 361 + Hellmann-Feynman : 0.363420E-01 -0.210250E-01 0.135185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.651911E-05 -0.419162E-05 -0.196718E-03 + Hartree pot. SCF incomplete : 0.106469E-06 0.106342E-06 0.283429E-06 + Pulay + GGA : -0.363512E-01 0.210326E-01 -0.133838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.258669E-05 0.357014E-05 0.115095E-02 + atom # 362 + Hellmann-Feynman : 0.791271E-01 -0.459225E-01 -0.144039E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457998E-03 -0.226078E-03 0.584816E-02 + Hartree pot. SCF incomplete : 0.485505E-06 0.173602E-08 -0.182155E-05 + Pulay + GGA : -0.789835E-01 0.458181E-01 0.144877E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.602020E-03 -0.330430E-03 0.896139E-01 + atom # 363 + Hellmann-Feynman : 0.601062E-01 -0.393883E-01 0.247944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.383641E-04 0.285529E-04 0.204659E-02 + Hartree pot. SCF incomplete : 0.327137E-06 -0.213567E-06 0.125991E-06 + Pulay + GGA : -0.598079E-01 0.393315E-01 -0.251540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.337054E-03 -0.284301E-04 -0.154947E-02 + atom # 364 + Hellmann-Feynman : 0.404230E-01 -0.236759E-01 -0.184039E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118023E-02 -0.658866E-03 -0.747400E-02 + Hartree pot. SCF incomplete : 0.133625E-06 -0.134175E-07 0.897204E-07 + Pulay + GGA : -0.407514E-01 0.238555E-01 0.190727E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.851979E-03 -0.479297E-03 0.594056E-01 + atom # 365 + Hellmann-Feynman : 0.770581E-05 0.836300E-02 0.181855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142271E-07 0.145100E-03 0.545637E-02 + Hartree pot. SCF incomplete : -0.232952E-07 0.271399E-06 -0.369685E-06 + Pulay + GGA : -0.739772E-05 -0.956309E-02 -0.182823E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.270570E-06 -0.105472E-02 -0.422554E-02 + atom # 366 + Hellmann-Feynman : 0.264642E-01 0.153018E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201279E-03 0.749909E-04 -0.301265E-02 + Hartree pot. SCF incomplete : 0.456402E-06 0.256452E-06 -0.132245E-05 + Pulay + GGA : -0.261981E-01 -0.151524E-01 -0.144767E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.467897E-03 0.224717E-03 -0.652494E-01 + atom # 367 + Hellmann-Feynman : -0.217034E-04 -0.323295E-02 -0.153630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131639E-08 -0.256821E-05 -0.775965E-04 + Hartree pot. SCF incomplete : 0.249859E-05 0.207831E-05 -0.168655E-05 + Pulay + GGA : 0.184263E-04 0.326494E-02 0.153701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.779848E-06 0.315036E-04 -0.892660E-05 + atom # 368 + Hellmann-Feynman : 0.942374E-05 0.780516E-04 -0.228391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440933E-08 0.260444E-06 -0.151004E-02 + Hartree pot. SCF incomplete : -0.196491E-06 -0.135507E-06 0.987735E-06 + Pulay + GGA : -0.961482E-05 -0.119500E-03 0.201316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.391987E-06 -0.413234E-04 -0.285840E-01 + atom # 369 + Hellmann-Feynman : 0.518109E-01 0.299273E-01 -0.615505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300242E-05 -0.398097E-06 -0.469378E-05 + Hartree pot. SCF incomplete : 0.296437E-06 0.150423E-06 0.183217E-05 + Pulay + GGA : -0.507371E-01 -0.293211E-01 0.576823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.107110E-02 0.606031E-03 -0.386851E-01 + atom # 370 + Hellmann-Feynman : 0.466683E-05 0.929427E-01 0.436994E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209888E-07 0.906862E-05 0.751828E-04 + Hartree pot. SCF incomplete : -0.122490E-05 -0.129599E-05 0.230181E-06 + Pulay + GGA : -0.204108E-05 -0.929837E-01 -0.435414E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.137987E-05 -0.331993E-04 0.165528E-02 + atom # 371 + Hellmann-Feynman : 0.268934E-05 0.944776E-04 0.366659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316309E-08 0.346146E-06 0.180955E-03 + Hartree pot. SCF incomplete : 0.959860E-05 0.514932E-05 0.232199E-06 + Pulay + GGA : -0.133585E-04 -0.924368E-04 -0.366161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.107375E-05 0.753627E-05 0.678784E-03 + atom # 372 + Hellmann-Feynman : 0.139261E-01 0.806183E-02 -0.385013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.942759E-05 -0.547448E-05 -0.124613E-03 + Hartree pot. SCF incomplete : 0.249768E-05 0.146082E-05 0.234787E-05 + Pulay + GGA : -0.140349E-01 -0.811634E-02 0.385729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.115725E-03 -0.585164E-04 0.593422E-03 + atom # 373 + Hellmann-Feynman : 0.282679E-05 -0.950029E-02 0.619870E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.928752E-08 -0.232652E-05 0.373719E-03 + Hartree pot. SCF incomplete : 0.103268E-06 0.419320E-06 -0.301934E-06 + Pulay + GGA : -0.316450E-05 0.963820E-02 -0.619567E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.225155E-06 0.136006E-03 0.676132E-03 + atom # 374 + Hellmann-Feynman : -0.168436E-04 -0.760473E-04 -0.381799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.728750E-08 -0.402381E-06 -0.212627E-03 + Hartree pot. SCF incomplete : -0.159650E-06 -0.101715E-06 0.843658E-06 + Pulay + GGA : 0.181705E-04 0.802268E-04 0.383119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : 0.116000E-05 0.367546E-05 0.110875E-02 + atom # 375 + Hellmann-Feynman : 0.186988E-01 0.106439E-01 0.141468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131145E-04 -0.831680E-05 -0.125107E-03 + Hartree pot. SCF incomplete : 0.510712E-07 0.224404E-07 0.247630E-06 + Pulay + GGA : -0.187503E-01 -0.106655E-01 -0.140191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.645559E-04 -0.299031E-04 0.115295E-02 + atom # 376 + Hellmann-Feynman : -0.119070E-03 0.914218E-01 -0.144042E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274664E-07 0.571392E-03 0.585233E-02 + Hartree pot. SCF incomplete : 0.247712E-06 0.429287E-06 -0.182274E-05 + Pulay + GGA : 0.541030E-04 -0.911852E-01 0.144879E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.646920E-04 0.808400E-03 0.895952E-01 + atom # 377 + Hellmann-Feynman : -0.995211E-05 -0.225360E-03 0.336841E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153822E-06 0.297957E-05 0.208800E-02 + Hartree pot. SCF incomplete : 0.264189E-07 0.100200E-07 0.281564E-06 + Pulay + GGA : 0.758660E-05 0.223988E-03 -0.340778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.249291E-05 0.161739E-05 -0.184780E-02 + atom # 378 + Hellmann-Feynman : 0.112031E-01 0.613413E-02 -0.179377E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205725E-03 0.135276E-03 -0.655833E-02 + Hartree pot. SCF incomplete : 0.123785E-06 0.808666E-07 -0.861795E-06 + Pulay + GGA : -0.112565E-01 -0.622771E-02 0.186010E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.152527E-03 0.417749E-04 0.597689E-01 + atom # 379 + Hellmann-Feynman : -0.564814E-01 -0.613290E-01 0.190727E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610158E-04 0.354050E-03 0.523698E-02 + Hartree pot. SCF incomplete : -0.283919E-06 -0.443556E-06 -0.405345E-07 + Pulay + GGA : 0.548067E-01 0.579119E-01 -0.191740E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.173605E-02 -0.306348E-02 -0.488560E-02 + atom # 380 + Hellmann-Feynman : -0.235471E-04 -0.935230E-01 0.144388E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242236E-07 0.455074E-03 -0.229130E-02 + Hartree pot. SCF incomplete : 0.103471E-06 0.793016E-07 -0.171350E-05 + Pulay + GGA : 0.234149E-04 0.888859E-01 -0.145003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : -0.451045E-08 -0.418200E-02 -0.638026E-01 + atom # 381 + Hellmann-Feynman : -0.562526E-01 0.299066E-01 -0.194987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122348E-04 -0.488595E-05 -0.100342E-03 + Hartree pot. SCF incomplete : 0.574059E-06 0.118980E-06 0.572521E-06 + Pulay + GGA : 0.562562E-01 -0.299067E-01 0.195128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.164711E-04 -0.485947E-05 0.410988E-04 + atom # 382 + Hellmann-Feynman : -0.508376E-01 -0.212644E-01 -0.239744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843635E-05 0.184564E-04 -0.152348E-02 + Hartree pot. SCF incomplete : -0.137227E-06 -0.103698E-05 0.232000E-05 + Pulay + GGA : 0.487471E-01 0.196980E-01 0.209499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.209904E-02 -0.154902E-02 -0.317661E-01 + atom # 383 + Hellmann-Feynman : -0.215127E-04 0.360124E-01 -0.646762E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.626184E-08 0.104322E-04 0.185667E-05 + Hartree pot. SCF incomplete : 0.202221E-06 -0.353146E-07 0.218027E-05 + Pulay + GGA : 0.197309E-04 -0.350913E-01 0.603923E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.158580E-05 0.931543E-03 -0.428344E-01 + atom # 384 + Hellmann-Feynman : -0.458867E-01 0.188663E-01 0.436334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.802545E-05 0.314784E-05 0.120329E-03 + Hartree pot. SCF incomplete : 0.325821E-07 0.253463E-07 0.223408E-05 + Pulay + GGA : 0.458502E-01 -0.191652E-01 -0.435111E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.284958E-04 -0.295681E-03 0.134603E-02 + atom # 385 + Hellmann-Feynman : -0.370626E-01 0.203443E-01 0.470267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688637E-05 0.143478E-04 0.187668E-03 + Hartree pot. SCF incomplete : 0.160531E-05 0.307156E-05 0.208924E-05 + Pulay + GGA : 0.370945E-01 -0.204054E-01 -0.469632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.266075E-04 -0.436322E-04 0.824795E-03 + atom # 386 + Hellmann-Feynman : -0.264026E-04 -0.116052E-01 -0.391968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695557E-08 0.183061E-04 -0.110247E-03 + Hartree pot. SCF incomplete : 0.961697E-06 0.155905E-05 0.240411E-05 + Pulay + GGA : 0.246438E-04 0.114011E-01 0.392607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.804046E-06 -0.184262E-03 0.531733E-03 + atom # 387 + Hellmann-Feynman : 0.273647E-01 0.697176E-01 0.759981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250483E-04 -0.130104E-04 0.236410E-03 + Hartree pot. SCF incomplete : -0.887762E-07 -0.525602E-07 -0.535242E-06 + Pulay + GGA : -0.273601E-01 -0.696136E-01 -0.760007E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.205384E-04 0.909846E-04 0.209343E-03 + atom # 388 + Hellmann-Feynman : -0.253071E-01 0.888777E-02 -0.420411E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126172E-04 0.106112E-05 -0.235215E-03 + Hartree pot. SCF incomplete : -0.135498E-06 -0.459448E-06 0.195249E-06 + Pulay + GGA : 0.253741E-01 -0.899418E-02 0.421884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.795152E-04 -0.105803E-03 0.123872E-02 + atom # 389 + Hellmann-Feynman : -0.113638E-05 0.419706E-01 0.135202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505523E-08 0.713416E-05 -0.196522E-03 + Hartree pot. SCF incomplete : 0.166871E-06 0.454263E-07 0.255158E-06 + Pulay + GGA : 0.136152E-05 -0.419529E-01 -0.133857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.397066E-06 0.249137E-04 0.114901E-02 + atom # 390 + Hellmann-Feynman : 0.623889E-02 0.134031E+00 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135176E-02 0.102077E-02 0.913940E-02 + Hartree pot. SCF incomplete : -0.214856E-06 -0.534592E-06 -0.263001E-05 + Pulay + GGA : -0.544822E-02 -0.134812E+00 0.142957E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.561302E-03 0.239869E-03 0.876535E-01 + atom # 391 + Hellmann-Feynman : -0.378905E-02 0.713979E-01 0.248025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394288E-04 0.197170E-04 0.204446E-02 + Hartree pot. SCF incomplete : -0.129257E-07 0.390642E-06 0.145632E-06 + Pulay + GGA : 0.388781E-02 -0.710729E-01 -0.251618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.138178E-03 0.345178E-03 -0.154798E-02 + atom # 392 + Hellmann-Feynman : 0.983158E-04 0.463393E-01 -0.184038E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.479514E-06 0.137069E-02 -0.747168E-02 + Hartree pot. SCF incomplete : 0.551359E-07 0.124041E-06 0.892559E-07 + Pulay + GGA : -0.673067E-04 -0.467897E-01 0.190730E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.315437E-04 0.920412E-03 0.594510E-01 + atom # 393 + Hellmann-Feynman : -0.465461E-01 -0.143187E+00 0.197717E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908091E-04 0.252116E-03 0.489345E-02 + Hartree pot. SCF incomplete : -0.923641E-07 -0.519035E-06 -0.417858E-06 + Pulay + GGA : 0.442693E-01 0.137123E+00 -0.198644E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.218604E-02 -0.581203E-02 -0.437665E-02 + atom # 394 + Hellmann-Feynman : -0.926337E-01 -0.118286E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209488E-03 0.650074E-03 -0.122658E-02 + Hartree pot. SCF incomplete : -0.290996E-06 0.420044E-06 -0.165203E-05 + Pulay + GGA : 0.888226E-01 0.112552E+00 -0.145043E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.360186E-02 -0.508308E-02 -0.631445E-01 + atom # 395 + Hellmann-Feynman : 0.551949E-01 -0.522094E-01 -0.102442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232695E-04 0.986990E-06 -0.974711E-04 + Hartree pot. SCF incomplete : 0.630396E-06 -0.218539E-06 0.135491E-05 + Pulay + GGA : -0.551850E-01 0.521973E-01 0.102600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.127504E-04 -0.113344E-04 0.614843E-04 + atom # 396 + Hellmann-Feynman : -0.302530E-01 -0.469004E-01 -0.208201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166144E-05 -0.291665E-04 -0.153402E-02 + Hartree pot. SCF incomplete : -0.246591E-06 -0.741603E-06 0.266566E-05 + Pulay + GGA : 0.298370E-01 0.451144E-01 0.177790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.414631E-03 -0.181595E-02 -0.319427E-01 + atom # 397 + Hellmann-Feynman : -0.382168E-01 -0.399051E-01 -0.647354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291409E-05 -0.277110E-04 -0.211661E-05 + Hartree pot. SCF incomplete : -0.104698E-06 0.674667E-06 0.270013E-05 + Pulay + GGA : 0.367067E-01 0.389257E-01 0.605938E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.151309E-02 -0.100651E-02 -0.414151E-01 + atom # 398 + Hellmann-Feynman : 0.859206E-01 -0.203628E-01 0.497244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552376E-05 0.321916E-05 0.111330E-03 + Hartree pot. SCF incomplete : 0.158966E-06 -0.267692E-06 0.160730E-05 + Pulay + GGA : -0.861128E-01 0.200538E-01 -0.496689E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.197610E-03 -0.306099E-03 0.667639E-03 + atom # 399 + Hellmann-Feynman : -0.221283E-02 0.154934E-01 0.451217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154233E-04 0.477076E-05 0.171596E-03 + Hartree pot. SCF incomplete : 0.714690E-06 0.654419E-06 0.207167E-05 + Pulay + GGA : 0.217808E-02 -0.155235E-01 -0.450655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.186108E-04 -0.247042E-04 0.735661E-03 + atom # 400 + Hellmann-Feynman : -0.485516E-01 0.480197E-01 -0.485663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126411E-04 0.982086E-06 -0.122828E-03 + Hartree pot. SCF incomplete : 0.541921E-06 0.547231E-06 0.881302E-06 + Pulay + GGA : 0.484871E-01 -0.482238E-01 0.486057E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.514023E-04 -0.202582E-03 0.271387E-03 + atom # 401 + Hellmann-Feynman : -0.711272E-01 0.644945E-01 0.785106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134313E-04 0.234153E-04 0.349469E-03 + Hartree pot. SCF incomplete : 0.915126E-07 0.118668E-06 -0.374604E-06 + Pulay + GGA : 0.701931E-01 -0.650460E-01 -0.787648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.920608E-03 -0.528016E-03 -0.219254E-02 + atom # 402 + Hellmann-Feynman : -0.455158E-01 -0.359280E-01 -0.489247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493254E-05 0.909484E-05 -0.229055E-03 + Hartree pot. SCF incomplete : -0.169719E-06 -0.637419E-06 0.216908E-06 + Pulay + GGA : 0.452761E-01 0.354998E-01 0.489739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.234905E-03 -0.419766E-03 0.263241E-03 + atom # 403 + Hellmann-Feynman : -0.238092E-01 0.196200E-01 0.179789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675761E-05 -0.824232E-05 -0.171926E-03 + Hartree pot. SCF incomplete : -0.495231E-07 -0.129056E-06 0.311004E-06 + Pulay + GGA : 0.235072E-01 -0.200924E-01 -0.180327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.308794E-03 -0.480787E-03 -0.709776E-03 + atom # 404 + Hellmann-Feynman : 0.228330E+00 0.345733E+00 -0.145747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315918E-03 0.209168E-02 0.443892E-02 + Hartree pot. SCF incomplete : -0.733117E-06 -0.129818E-05 -0.354827E-05 + Pulay + GGA : -0.232106E+00 -0.352268E+00 0.146519E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.409284E-02 -0.444425E-02 0.816047E-01 + atom # 405 + Hellmann-Feynman : 0.108062E+00 0.171155E+00 0.266848E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179177E-05 -0.246208E-04 0.184284E-02 + Hartree pot. SCF incomplete : 0.398923E-07 0.166423E-06 0.567336E-06 + Pulay + GGA : -0.108307E+00 -0.170976E+00 -0.271669E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : -0.247253E-03 0.154941E-03 -0.297700E-02 + atom # 406 + Hellmann-Feynman : 0.960869E-01 0.225891E+00 -0.198632E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128787E-02 0.154011E-02 -0.846443E-02 + Hartree pot. SCF incomplete : -0.123094E-06 0.565150E-06 0.473197E-06 + Pulay + GGA : -0.950023E-01 -0.227521E+00 0.204958E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.203438E-03 -0.889241E-04 0.548055E-01 + atom # 407 + Hellmann-Feynman : -0.147488E+00 0.314628E-01 0.197700E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280408E-03 -0.760010E-04 0.489373E-02 + Hartree pot. SCF incomplete : -0.485349E-06 0.163300E-06 -0.431906E-06 + Pulay + GGA : 0.141097E+00 -0.304064E-01 -0.198628E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.611100E-02 0.980606E-03 -0.437806E-02 + atom # 408 + Hellmann-Feynman : -0.102516E+00 -0.591397E-01 0.143945E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587568E-03 0.298209E-03 -0.983551E-03 + Hartree pot. SCF incomplete : 0.169880E-06 0.101753E-06 -0.176066E-05 + Pulay + GGA : 0.972132E-01 0.560690E-01 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.471548E-02 -0.277232E-02 -0.620069E-01 + atom # 409 + Hellmann-Feynman : -0.176074E-01 0.738013E-01 -0.102380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116088E-04 -0.193079E-04 -0.974686E-04 + Hartree pot. SCF incomplete : 0.126798E-06 0.698991E-06 0.133263E-05 + Pulay + GGA : 0.176001E-01 -0.737864E-01 0.102533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.187954E-04 -0.372053E-05 0.567173E-04 + atom # 410 + Hellmann-Feynman : -0.123440E+00 -0.713645E-01 -0.207893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393011E-06 -0.726890E-08 -0.155025E-02 + Hartree pot. SCF incomplete : -0.410758E-06 -0.243696E-06 0.169934E-05 + Pulay + GGA : 0.119663E+00 0.691411E-01 0.176288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.377771E-02 -0.222363E-02 -0.331538E-01 + atom # 411 + Hellmann-Feynman : -0.787650E-02 -0.459531E-02 -0.646239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170847E-04 -0.858052E-05 -0.693958E-05 + Hartree pot. SCF incomplete : 0.509400E-06 0.295565E-06 0.256648E-05 + Pulay + GGA : 0.695732E-02 0.405254E-02 0.602387E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.935755E-03 -0.551063E-03 -0.438558E-01 + atom # 412 + Hellmann-Feynman : 0.253023E-01 0.846724E-01 0.497291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164045E-06 -0.630940E-05 0.110993E-03 + Hartree pot. SCF incomplete : -0.147086E-06 0.208949E-06 0.160787E-05 + Pulay + GGA : -0.256740E-01 -0.846690E-01 -0.496732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.372037E-03 -0.267464E-05 0.671793E-03 + atom # 413 + Hellmann-Feynman : 0.181759E-02 0.102619E-02 0.452034E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267325E-05 0.197857E-05 0.199834E-03 + Hartree pot. SCF incomplete : 0.531674E-06 0.299916E-06 0.135111E-05 + Pulay + GGA : -0.187837E-02 -0.106076E-02 -0.451371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.575703E-04 -0.322957E-04 0.863711E-03 + atom # 414 + Hellmann-Feynman : 0.394732E-01 0.228629E-01 -0.505344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621656E-05 0.380739E-05 -0.141540E-03 + Hartree pot. SCF incomplete : -0.117231E-06 -0.963156E-07 0.628497E-06 + Pulay + GGA : -0.395839E-01 -0.229244E-01 0.505533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.104581E-03 -0.578067E-04 0.483107E-04 + atom # 415 + Hellmann-Feynman : 0.202021E-01 -0.940541E-01 0.785246E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251095E-04 0.140951E-06 0.347255E-03 + Hartree pot. SCF incomplete : 0.141369E-06 0.310807E-07 -0.378628E-06 + Pulay + GGA : -0.211637E-01 0.935236E-01 -0.787799E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.936341E-03 -0.530393E-03 -0.220640E-02 + atom # 416 + Hellmann-Feynman : -0.169554E-01 -0.978228E-02 -0.502511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102238E-04 0.543371E-05 -0.252168E-03 + Hartree pot. SCF incomplete : -0.356376E-06 -0.220727E-06 0.908745E-06 + Pulay + GGA : 0.161853E-01 0.934867E-02 0.502176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.760234E-03 -0.428403E-03 -0.586257E-03 + atom # 417 + Hellmann-Feynman : 0.527432E-01 0.305326E-01 0.855831E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130329E-04 0.746313E-05 -0.168386E-03 + Hartree pot. SCF incomplete : 0.677890E-07 0.406596E-07 0.813785E-06 + Pulay + GGA : -0.537869E-01 -0.311273E-01 -0.877007E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.103063E-02 -0.587236E-03 -0.228520E-02 + atom # 418 + Hellmann-Feynman : 0.413524E+00 0.245630E-01 -0.145744E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159095E-02 -0.124620E-02 0.445207E-02 + Hartree pot. SCF incomplete : -0.149861E-05 0.132508E-07 -0.354939E-05 + Pulay + GGA : -0.420984E+00 -0.244580E-01 0.146516E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.587043E-02 -0.114121E-02 0.816858E-01 + atom # 419 + Hellmann-Feynman : 0.935347E-01 0.539136E-01 0.361733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101234E-03 0.582939E-04 0.207796E-02 + Hartree pot. SCF incomplete : 0.220598E-06 0.125470E-06 0.845136E-06 + Pulay + GGA : -0.934958E-01 -0.538866E-01 -0.367141E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.140324E-03 0.854207E-04 -0.332917E-02 + atom # 420 + Hellmann-Feynman : 0.786989E+00 0.454086E+00 -0.120548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177101E-03 -0.801277E-04 -0.468562E-02 + Hartree pot. SCF incomplete : 0.133985E-05 0.779322E-06 0.631387E-06 + Pulay + GGA : -0.786921E+00 -0.454091E+00 0.126225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.108434E-03 -0.848571E-04 0.520873E-01 + atom # 421 + Hellmann-Feynman : -0.146355E+00 0.845910E-01 0.194804E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311593E-03 -0.198623E-03 0.486597E-02 + Hartree pot. SCF incomplete : -0.409271E-06 0.280473E-06 -0.245016E-06 + Pulay + GGA : 0.140001E+00 -0.809224E-01 -0.195939E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.604335E-02 0.347026E-02 -0.648377E-02 + atom # 422 + Hellmann-Feynman : -0.829321E-01 0.478648E-01 0.146123E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460149E-03 -0.306600E-03 0.518530E-03 + Hartree pot. SCF incomplete : -0.187177E-06 -0.318767E-07 -0.197663E-05 + Pulay + GGA : 0.792087E-01 -0.457192E-01 -0.146697E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.326347E-02 0.183898E-02 -0.568730E-01 + atom # 423 + Hellmann-Feynman : 0.260303E-02 -0.141926E-02 -0.793896E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279628E-04 0.168600E-04 -0.106673E-03 + Hartree pot. SCF incomplete : -0.393476E-06 -0.374830E-06 0.168780E-05 + Pulay + GGA : -0.259593E-02 0.141762E-02 0.795247E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.212558E-04 0.148443E-04 0.301343E-04 + atom # 424 + Hellmann-Feynman : -0.759676E-01 0.293551E-01 -0.185035E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193532E-04 -0.656595E-05 -0.155033E-02 + Hartree pot. SCF incomplete : -0.602083E-06 -0.266786E-06 0.258847E-05 + Pulay + GGA : 0.725146E-01 -0.287111E-01 0.153285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.347297E-02 0.637151E-03 -0.332982E-01 + atom # 425 + Hellmann-Feynman : -0.792608E-01 0.456239E-01 -0.700351E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210809E-05 0.247958E-05 -0.164647E-04 + Hartree pot. SCF incomplete : -0.506045E-06 -0.327833E-07 0.256848E-05 + Pulay + GGA : 0.764911E-01 -0.440461E-01 0.654658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.277227E-02 0.158019E-02 -0.457070E-01 + atom # 426 + Hellmann-Feynman : 0.779892E-01 -0.450539E-01 0.515770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103146E-04 0.603315E-05 0.121828E-03 + Hartree pot. SCF incomplete : -0.500357E-06 0.196214E-06 0.142844E-05 + Pulay + GGA : -0.782940E-01 0.452362E-01 -0.515168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.315525E-03 0.188439E-03 0.724593E-03 + atom # 427 + Hellmann-Feynman : -0.289479E-01 0.202674E-01 0.496342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190969E-05 0.908714E-05 0.204118E-03 + Hartree pot. SCF incomplete : 0.108954E-06 -0.272235E-06 0.176863E-05 + Pulay + GGA : 0.288922E-01 -0.201931E-01 -0.495761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.536239E-04 0.830819E-04 0.787309E-03 + atom # 428 + Hellmann-Feynman : -0.324276E-01 0.185839E-01 -0.527359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112905E-04 0.650353E-05 -0.150025E-03 + Hartree pot. SCF incomplete : 0.639070E-06 0.397200E-06 0.323428E-06 + Pulay + GGA : 0.323290E-01 -0.185198E-01 0.527711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.109230E-03 0.709698E-04 0.203088E-03 + atom # 429 + Hellmann-Feynman : -0.518259E-01 0.297353E-01 0.803674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105567E-04 -0.741965E-05 0.265431E-03 + Hartree pot. SCF incomplete : 0.254432E-07 -0.417301E-07 -0.682004E-06 + Pulay + GGA : 0.515671E-01 -0.295719E-01 -0.806833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.248184E-03 0.155944E-03 -0.289364E-02 + atom # 430 + Hellmann-Feynman : 0.573546E-01 -0.132870E-01 -0.515030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117395E-04 -0.207515E-04 -0.247895E-03 + Hartree pot. SCF incomplete : 0.634106E-07 -0.111785E-06 0.613030E-06 + Pulay + GGA : -0.578904E-01 0.132617E-01 0.514253E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.524090E-03 -0.462396E-04 -0.102383E-02 + atom # 431 + Hellmann-Feynman : -0.383024E-01 0.221194E-01 0.137604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267895E-04 -0.166460E-04 -0.155329E-03 + Hartree pot. SCF incomplete : -0.280777E-06 0.295003E-06 0.789301E-06 + Pulay + GGA : 0.378518E-01 -0.218375E-01 -0.140427E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.424093E-03 0.265581E-03 -0.297750E-02 + atom # 432 + Hellmann-Feynman : 0.100107E+01 -0.577492E+00 -0.137375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516669E-02 -0.294009E-02 0.583690E-02 + Hartree pot. SCF incomplete : -0.896479E-06 0.579933E-06 -0.349371E-05 + Pulay + GGA : -0.101776E+01 0.587097E+00 0.138061E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.115233E-01 0.666526E-02 0.744864E-01 + atom # 433 + Hellmann-Feynman : -0.278407E+00 -0.750227E-01 0.241108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912122E-04 -0.188411E-03 0.204459E-02 + Hartree pot. SCF incomplete : 0.302605E-06 -0.119552E-07 0.193070E-05 + Pulay + GGA : 0.278388E+00 0.749378E-01 -0.248961E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.110163E-03 -0.273311E-03 -0.580672E-02 + atom # 434 + Hellmann-Feynman : 0.747328E-01 -0.433260E-01 -0.248239E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.913865E-03 -0.519284E-03 -0.132554E-01 + Hartree pot. SCF incomplete : 0.432510E-06 -0.198680E-06 0.245270E-06 + Pulay + GGA : -0.780448E-01 0.452331E-01 0.253497E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.239770E-02 0.138764E-02 0.393218E-01 + atom # 435 + Hellmann-Feynman : -0.251002E-01 0.797617E-01 0.190716E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353754E-03 -0.152742E-03 0.523705E-02 + Hartree pot. SCF incomplete : -0.480206E-06 0.490358E-06 0.487222E-07 + Pulay + GGA : 0.229780E-01 -0.766053E-01 -0.191728E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.176896E-02 0.300410E-02 -0.488612E-02 + atom # 436 + Hellmann-Feynman : -0.562966E-01 0.139477E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494023E-03 -0.567146E-03 -0.122649E-02 + Hartree pot. SCF incomplete : 0.400986E-06 0.177547E-06 -0.176311E-05 + Pulay + GGA : 0.532424E-01 -0.133312E+00 -0.145042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.255971E-02 0.559806E-02 -0.631428E-01 + atom # 437 + Hellmann-Feynman : 0.539606E-01 0.335876E-01 -0.195161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111215E-04 -0.690422E-05 -0.100264E-03 + Hartree pot. SCF incomplete : 0.107336E-06 0.909620E-07 0.760673E-06 + Pulay + GGA : -0.539647E-01 -0.335895E-01 0.195296E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.151057E-04 -0.865629E-05 0.353626E-04 + atom # 438 + Hellmann-Feynman : -0.122790E-01 0.697615E-02 -0.159345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265683E-04 0.154976E-04 -0.153905E-02 + Hartree pot. SCF incomplete : -0.466438E-06 0.349243E-06 0.174801E-05 + Pulay + GGA : 0.117653E-01 -0.672580E-02 0.131992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.540713E-03 0.266200E-03 -0.288900E-01 + atom # 439 + Hellmann-Feynman : -0.155626E-01 0.530391E-01 -0.647281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239553E-04 0.184169E-04 -0.261431E-05 + Hartree pot. SCF incomplete : -0.345138E-06 0.159784E-06 0.271843E-05 + Pulay + GGA : 0.154817E-01 -0.512686E-01 0.605867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.105184E-03 0.178910E-02 -0.414146E-01 + atom # 440 + Hellmann-Feynman : 0.391911E-01 0.302728E-01 0.436335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178735E-05 -0.861944E-05 0.119652E-03 + Hartree pot. SCF incomplete : -0.219694E-06 0.291342E-06 0.125948E-05 + Pulay + GGA : -0.394483E-01 -0.300750E-01 -0.435108E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.259295E-03 0.189434E-03 0.134795E-02 + atom # 441 + Hellmann-Feynman : 0.315705E-01 -0.182912E-01 0.513523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116680E-04 -0.668680E-05 0.194588E-03 + Hartree pot. SCF incomplete : -0.176966E-05 -0.309440E-07 0.153569E-05 + Pulay + GGA : -0.316410E-01 0.183374E-01 -0.512828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.606899E-04 0.394008E-04 0.891296E-03 + atom # 442 + Hellmann-Feynman : 0.657243E-01 0.177985E-01 -0.485597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.579790E-05 -0.119906E-04 -0.123665E-03 + Hartree pot. SCF incomplete : -0.442499E-06 0.864026E-07 0.622077E-06 + Pulay + GGA : -0.658757E-01 -0.176266E-01 0.485993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.157665E-03 0.160017E-03 0.271974E-03 + atom # 443 + Hellmann-Feynman : 0.467328E-01 -0.585576E-01 0.759979E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606800E-06 0.283741E-04 0.237868E-03 + Hartree pot. SCF incomplete : 0.505970E-07 0.240129E-06 -0.229250E-06 + Pulay + GGA : -0.466760E-01 0.585383E-01 -0.760022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.574106E-04 0.933702E-05 0.195152E-03 + atom # 444 + Hellmann-Feynman : -0.101978E-01 0.577334E-02 -0.507186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985433E-05 0.489035E-05 -0.226792E-03 + Hartree pot. SCF incomplete : -0.233375E-06 0.187025E-06 0.860918E-06 + Pulay + GGA : 0.985741E-02 -0.557386E-02 0.507732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.350531E-03 0.204558E-03 0.320892E-03 + atom # 445 + Hellmann-Feynman : 0.287378E-01 0.107785E-01 0.179804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545890E-05 0.103230E-04 -0.173470E-03 + Hartree pot. SCF incomplete : -0.174413E-06 -0.426698E-07 0.207320E-06 + Pulay + GGA : -0.290016E-01 -0.102662E-01 -0.180354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.269403E-03 0.522619E-03 -0.722754E-03 + atom # 446 + Hellmann-Feynman : 0.112681E+00 -0.724615E-01 -0.142169E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149518E-02 0.720490E-03 0.910934E-02 + Hartree pot. SCF incomplete : -0.283668E-06 0.758417E-06 -0.271784E-05 + Pulay + GGA : -0.113750E+00 0.720980E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.425897E-03 0.357760E-03 0.877054E-01 + atom # 447 + Hellmann-Feynman : 0.156397E+00 -0.904704E-01 0.212295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256997E-03 0.147974E-03 0.174099E-02 + Hartree pot. SCF incomplete : 0.378052E-06 -0.189072E-06 0.104327E-05 + Pulay + GGA : -0.155753E+00 0.901155E-01 -0.217465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.387596E-03 -0.207093E-03 -0.342738E-02 + atom # 448 + Hellmann-Feynman : 0.147853E+00 -0.196246E+00 -0.198650E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194598E-02 0.342316E-03 -0.843017E-02 + Hartree pot. SCF incomplete : 0.580590E-06 -0.146468E-06 0.479559E-06 + Pulay + GGA : -0.149731E+00 0.196199E+00 0.204970E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.680214E-04 0.294585E-03 0.547636E-01 + atom # 449 + Hellmann-Feynman : 0.549222E-01 0.319023E-01 0.200587E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133471E-03 0.584413E-04 0.540758E-02 + Hartree pot. SCF incomplete : -0.476466E-06 -0.260095E-06 0.148407E-06 + Pulay + GGA : -0.529833E-01 -0.307872E-01 -0.201129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.207184E-02 0.117325E-02 -0.121238E-04 + atom # 450 + Hellmann-Feynman : -0.845740E-01 0.139597E+00 0.142115E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209828E-03 -0.330761E-03 -0.275092E-02 + Hartree pot. SCF incomplete : 0.149970E-06 -0.453106E-06 -0.213248E-05 + Pulay + GGA : 0.812057E-01 -0.135241E+00 -0.142828E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.315834E-02 0.402507E-02 -0.741006E-01 + atom # 451 + Hellmann-Feynman : 0.523702E-01 0.302209E-01 -0.179269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466144E-05 0.358375E-05 -0.876915E-04 + Hartree pot. SCF incomplete : 0.456571E-06 0.208679E-06 0.565568E-06 + Pulay + GGA : -0.523890E-01 -0.302277E-01 0.179377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.137398E-04 -0.298565E-05 0.205658E-04 + atom # 452 + Hellmann-Feynman : 0.686023E-02 0.547958E-01 -0.239527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199543E-04 -0.157576E-05 -0.152356E-02 + Hartree pot. SCF incomplete : -0.773971E-06 -0.644298E-07 0.236274E-05 + Pulay + GGA : -0.714071E-02 -0.522646E-01 0.209290E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.261302E-03 0.252953E-02 -0.317587E-01 + atom # 453 + Hellmann-Feynman : 0.277030E-01 0.163664E-01 -0.636700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223062E-05 0.253176E-05 -0.136123E-05 + Hartree pot. SCF incomplete : -0.523961E-06 -0.258330E-06 0.275986E-05 + Pulay + GGA : -0.264214E-01 -0.158157E-01 0.597809E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.127889E-02 0.553010E-03 -0.388893E-01 + atom # 454 + Hellmann-Feynman : 0.536350E-01 0.310614E-01 0.420016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134991E-04 0.769979E-05 0.642943E-04 + Hartree pot. SCF incomplete : -0.165971E-06 -0.670173E-07 0.151854E-05 + Pulay + GGA : -0.537619E-01 -0.311226E-01 -0.418465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.113503E-03 -0.535393E-04 0.161640E-02 + atom # 455 + Hellmann-Feynman : 0.360335E-01 0.220243E-01 0.470225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155421E-04 -0.790925E-06 0.187653E-03 + Hartree pot. SCF incomplete : 0.174404E-06 0.151258E-05 0.163186E-05 + Pulay + GGA : -0.361131E-01 -0.220158E-01 -0.469591E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.638572E-04 0.925467E-05 0.823519E-03 + atom # 456 + Hellmann-Feynman : 0.541699E-01 -0.329072E-01 -0.415901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269907E-05 -0.553842E-06 -0.121754E-03 + Hartree pot. SCF incomplete : -0.330418E-06 -0.400766E-06 0.936251E-06 + Pulay + GGA : -0.543272E-01 0.329350E-01 0.416405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.154965E-03 0.268880E-04 0.382920E-03 + atom # 457 + Hellmann-Feynman : -0.105884E-02 -0.620397E-03 0.574332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118548E-04 0.683831E-05 0.373724E-03 + Hartree pot. SCF incomplete : 0.256229E-06 0.140334E-06 -0.889943E-07 + Pulay + GGA : 0.798898E-03 0.483665E-03 -0.573836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.247827E-03 -0.129753E-03 0.869847E-03 + atom # 458 + Hellmann-Feynman : 0.202012E-01 0.174599E-01 -0.420470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492865E-05 -0.127177E-04 -0.234905E-03 + Hartree pot. SCF incomplete : -0.810021E-06 -0.518218E-06 -0.952292E-07 + Pulay + GGA : -0.203459E-01 -0.174471E-01 0.421938E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.150444E-03 -0.462299E-06 0.123363E-02 + atom # 459 + Hellmann-Feynman : 0.260469E-01 -0.139667E-01 0.218237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142143E-04 0.146801E-04 -0.160183E-03 + Hartree pot. SCF incomplete : -0.439530E-06 -0.348276E-06 0.441481E-07 + Pulay + GGA : -0.262809E-01 0.139815E-01 -0.216926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.220233E-03 0.291642E-04 0.115048E-02 + atom # 460 + Hellmann-Feynman : 0.120615E+00 0.696267E-01 -0.142313E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240916E-03 0.179344E-03 0.629163E-02 + Hartree pot. SCF incomplete : -0.166043E-06 -0.982462E-07 -0.196802E-05 + Pulay + GGA : -0.120637E+00 -0.696028E-01 0.143144E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.218999E-03 0.203088E-03 0.893834E-01 + atom # 461 + Hellmann-Feynman : 0.638376E-01 -0.326306E-01 0.247943E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134618E-05 -0.436409E-04 0.204591E-02 + Hartree pot. SCF incomplete : 0.470088E-06 0.741359E-08 -0.193361E-07 + Pulay + GGA : -0.636342E-01 0.324025E-01 -0.251533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.202464E-03 -0.271736E-03 -0.154460E-02 + atom # 462 + Hellmann-Feynman : -0.165551E-02 0.271309E-01 -0.189563E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841720E-03 0.349306E-03 -0.663234E-02 + Hartree pot. SCF incomplete : 0.323736E-06 -0.642905E-06 -0.307693E-07 + Pulay + GGA : 0.109926E-02 -0.278180E-01 0.196176E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.285796E-03 -0.338455E-03 0.594905E-01 + atom # 463 + Hellmann-Feynman : 0.564749E-01 -0.613315E-01 0.190726E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609726E-04 0.354107E-03 0.523693E-02 + Hartree pot. SCF incomplete : 0.192728E-06 -0.654560E-06 0.823024E-07 + Pulay + GGA : -0.547993E-01 0.579147E-01 -0.191739E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.173684E-02 -0.306337E-02 -0.488652E-02 + atom # 464 + Hellmann-Feynman : 0.784474E-01 -0.142851E+00 0.142118E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145867E-03 0.285437E-03 -0.275118E-02 + Hartree pot. SCF incomplete : -0.308820E-06 0.338559E-06 -0.212275E-05 + Pulay + GGA : -0.763609E-01 0.137752E+00 -0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.194031E-02 -0.481356E-02 -0.740849E-01 + atom # 465 + Hellmann-Feynman : 0.562357E-01 0.299108E-01 -0.194990E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122418E-04 -0.488350E-05 -0.100365E-03 + Hartree pot. SCF incomplete : 0.210503E-06 0.286271E-07 0.712000E-06 + Pulay + GGA : -0.562404E-01 -0.299105E-01 0.195131E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.167063E-04 -0.460082E-05 0.411411E-04 + atom # 466 + Hellmann-Feynman : 0.508351E-01 -0.212835E-01 -0.239743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842724E-05 0.184599E-04 -0.152348E-02 + Hartree pot. SCF incomplete : -0.439496E-06 -0.615277E-06 0.237230E-05 + Pulay + GGA : -0.487466E-01 0.197169E-01 0.209498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.209648E-02 -0.154884E-02 -0.317653E-01 + atom # 467 + Hellmann-Feynman : 0.279795E-01 0.158878E-01 -0.636861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181023E-07 -0.111694E-05 -0.129752E-05 + Hartree pot. SCF incomplete : -0.491349E-06 -0.283793E-06 0.272533E-05 + Pulay + GGA : -0.268451E-01 -0.150735E-01 0.597966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.113388E-02 0.812943E-03 -0.388936E-01 + atom # 468 + Hellmann-Feynman : 0.458847E-01 0.188454E-01 0.436336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.802486E-05 0.315337E-05 0.120350E-03 + Hartree pot. SCF incomplete : 0.922163E-07 -0.328563E-06 0.127174E-05 + Pulay + GGA : -0.458482E-01 -0.191432E-01 -0.435112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.285367E-04 -0.295032E-03 0.134577E-02 + atom # 469 + Hellmann-Feynman : 0.370646E-01 0.203391E-01 0.470236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687413E-05 0.143248E-04 0.187665E-03 + Hartree pot. SCF incomplete : 0.149384E-05 -0.571347E-06 0.167526E-05 + Pulay + GGA : -0.371006E-01 -0.203942E-01 -0.469601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.276568E-04 -0.414301E-04 0.824328E-03 + atom # 470 + Hellmann-Feynman : -0.146560E-02 0.634170E-01 -0.415983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119530E-05 0.249871E-05 -0.120997E-03 + Hartree pot. SCF incomplete : -0.515439E-06 -0.147590E-06 0.959982E-06 + Pulay + GGA : 0.139796E-02 -0.635526E-01 0.416485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.669568E-04 -0.133226E-03 0.382125E-03 + atom # 471 + Hellmann-Feynman : -0.273456E-01 0.697223E-01 0.759987E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250611E-04 -0.130302E-04 0.236360E-03 + Hartree pot. SCF incomplete : 0.253731E-06 -0.779779E-07 -0.214558E-06 + Pulay + GGA : 0.273408E-01 -0.696173E-01 -0.760013E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.204775E-04 0.918716E-04 0.210307E-03 + atom # 472 + Hellmann-Feynman : 0.252926E-01 0.888218E-02 -0.420402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126036E-04 0.108849E-05 -0.235206E-03 + Hartree pot. SCF incomplete : -0.848452E-06 -0.427366E-06 -0.123077E-06 + Pulay + GGA : -0.253573E-01 -0.898969E-02 0.421876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.781953E-04 -0.106852E-03 0.123859E-02 + atom # 473 + Hellmann-Feynman : 0.871347E-03 0.295487E-01 0.218267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206414E-04 0.332343E-05 -0.160713E-03 + Hartree pot. SCF incomplete : -0.510402E-06 -0.179450E-06 0.401777E-07 + Pulay + GGA : -0.986376E-03 -0.297263E-01 -0.216952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.948981E-04 -0.174393E-03 0.115447E-02 + atom # 474 + Hellmann-Feynman : -0.647760E-02 0.133882E+00 -0.142173E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135141E-02 0.101886E-02 0.913891E-02 + Hartree pot. SCF incomplete : 0.500278E-06 -0.626811E-06 -0.271937E-05 + Pulay + GGA : 0.558538E-02 -0.134624E+00 0.142958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.459692E-03 0.276638E-03 0.876908E-01 + atom # 475 + Hellmann-Feynman : 0.377356E-02 0.713972E-01 0.248059E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396915E-04 0.197365E-04 0.204437E-02 + Hartree pot. SCF incomplete : 0.242299E-06 0.407819E-06 -0.716916E-08 + Pulay + GGA : -0.387823E-02 -0.710724E-01 -0.251654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.144124E-03 0.344896E-03 -0.154987E-02 + atom # 476 + Hellmann-Feynman : 0.228544E-01 -0.153856E-01 -0.189569E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706906E-03 0.573747E-03 -0.662775E-02 + Hartree pot. SCF incomplete : -0.409803E-06 0.597347E-06 -0.339527E-07 + Pulay + GGA : -0.236787E-01 0.151604E-01 0.196182E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.117838E-03 0.349164E-03 0.595004E-01 + atom # 477 + Hellmann-Feynman : 0.593349E-06 -0.168804E+00 0.194828E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169306E-07 0.340196E-03 0.486567E-02 + Hartree pot. SCF incomplete : 0.413791E-07 -0.497697E-06 -0.214958E-06 + Pulay + GGA : -0.289936E-06 0.161467E+00 -0.195962E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.361723E-06 -0.699723E-02 -0.647738E-02 + atom # 478 + Hellmann-Feynman : 0.925758E-01 -0.118293E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209441E-03 0.650066E-03 -0.122656E-02 + Hartree pot. SCF incomplete : 0.336751E-06 0.270769E-06 -0.177309E-05 + Pulay + GGA : -0.887657E-01 0.112559E+00 -0.145042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.360099E-02 -0.508344E-02 -0.631444E-01 + atom # 479 + Hellmann-Feynman : 0.204355E-04 0.311133E-02 -0.795351E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829242E-08 -0.313586E-04 -0.106882E-03 + Hartree pot. SCF incomplete : -0.520986E-06 -0.808481E-07 0.165561E-05 + Pulay + GGA : -0.203800E-04 -0.310355E-02 0.796803E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.457216E-06 -0.236662E-04 0.399227E-04 + atom # 480 + Hellmann-Feynman : -0.564427E-05 -0.141125E-01 -0.159536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.196606E-09 -0.304465E-04 -0.153900E-02 + Hartree pot. SCF incomplete : 0.955215E-07 -0.565479E-06 0.176063E-05 + Pulay + GGA : 0.515351E-05 0.134794E-01 0.132175E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.395040E-06 -0.664173E-03 -0.288981E-01 + atom # 481 + Hellmann-Feynman : 0.381911E-01 -0.398961E-01 -0.647340E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.290429E-05 -0.277121E-04 -0.211166E-05 + Hartree pot. SCF incomplete : -0.776720E-08 -0.382357E-06 0.265147E-05 + Pulay + GGA : -0.366834E-01 0.389176E-01 0.605924E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.151060E-02 -0.100662E-02 -0.414153E-01 + atom # 482 + Hellmann-Feynman : -0.209524E-06 0.901460E-01 0.515810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214695E-07 -0.114736E-04 0.122677E-03 + Hartree pot. SCF incomplete : -0.115972E-06 -0.568445E-06 0.144116E-05 + Pulay + GGA : 0.676825E-06 -0.904914E-01 -0.515218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.329859E-06 -0.357453E-03 0.716012E-03 + atom # 483 + Hellmann-Feynman : -0.115502E-04 0.365769E-01 0.513384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.324242E-07 0.137951E-04 0.194435E-03 + Hartree pot. SCF incomplete : -0.974803E-06 -0.152004E-05 0.159361E-05 + Pulay + GGA : 0.120985E-04 -0.366464E-01 -0.512680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.458937E-06 -0.571950E-04 0.899561E-03 + atom # 484 + Hellmann-Feynman : 0.485182E-01 0.480429E-01 -0.485635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126244E-04 0.983653E-06 -0.122829E-03 + Hartree pot. SCF incomplete : -0.182998E-06 -0.448631E-06 0.713760E-06 + Pulay + GGA : -0.484570E-01 -0.482455E-01 0.486029E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.484262E-04 -0.202145E-03 0.271523E-03 + atom # 485 + Hellmann-Feynman : -0.369806E-05 -0.597020E-01 0.803581E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237843E-07 0.181059E-04 0.267095E-03 + Hartree pot. SCF incomplete : -0.214127E-07 0.549153E-07 -0.662360E-06 + Pulay + GGA : 0.312056E-05 0.594042E-01 -0.806704E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.575136E-06 -0.279633E-03 -0.285677E-02 + atom # 486 + Hellmann-Feynman : -0.169840E-04 -0.116743E-01 -0.507209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134620E-07 -0.104282E-04 -0.226409E-03 + Hartree pot. SCF incomplete : 0.439408E-07 -0.263051E-06 0.809012E-06 + Pulay + GGA : 0.163000E-04 0.112970E-01 0.507756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.626638E-06 -0.388044E-03 0.321647E-03 + atom # 487 + Hellmann-Feynman : 0.237994E-01 0.196460E-01 0.179781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.674348E-05 -0.824327E-05 -0.171913E-03 + Hartree pot. SCF incomplete : -0.102302E-06 -0.116606E-06 0.174814E-06 + Pulay + GGA : -0.234946E-01 -0.201172E-01 -0.180318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.311381E-03 -0.479602E-03 -0.708979E-03 + atom # 488 + Hellmann-Feynman : -0.370321E-03 0.115634E+01 -0.137363E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407684E-05 0.610070E-02 0.587183E-02 + Hartree pot. SCF incomplete : 0.518251E-07 -0.106843E-05 -0.348364E-05 + Pulay + GGA : 0.438529E-03 -0.117572E+01 0.138048E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.641833E-04 -0.132751E-01 0.743253E-01 + atom # 489 + Hellmann-Feynman : 0.104266E-04 0.180719E+00 0.212639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440452E-07 -0.295555E-03 0.174456E-02 + Hartree pot. SCF incomplete : 0.439408E-07 0.430730E-06 0.106540E-05 + Pulay + GGA : -0.128724E-04 -0.179927E+00 -0.217838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.244587E-05 0.496072E-03 -0.345324E-02 + atom # 490 + Hellmann-Feynman : -0.958313E-01 0.225893E+00 -0.198624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128827E-02 0.153967E-02 -0.846514E-02 + Hartree pot. SCF incomplete : 0.154654E-06 0.569308E-06 0.480737E-06 + Pulay + GGA : 0.948198E-01 -0.227520E+00 0.204952E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.276916E-03 -0.868837E-04 0.548087E-01 + atom # 491 + Hellmann-Feynman : -0.105942E+00 -0.609668E-01 0.196211E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101565E-03 0.397180E-04 0.459870E-02 + Hartree pot. SCF incomplete : -0.356645E-06 -0.214429E-06 -0.171396E-06 + Pulay + GGA : 0.103504E+00 0.595590E-01 -0.197283E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.233747E-02 -0.136830E-02 -0.612051E-02 + atom # 492 + Hellmann-Feynman : -0.378778E-04 -0.957553E-01 0.146119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828213E-08 0.490275E-03 0.518002E-03 + Hartree pot. SCF incomplete : -0.122365E-06 -0.152657E-06 -0.198053E-05 + Pulay + GGA : 0.368270E-04 0.914462E-01 -0.146693E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.116488E-05 -0.381897E-02 -0.568888E-01 + atom # 493 + Hellmann-Feynman : -0.135894E+00 -0.785332E-01 -0.420171E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314367E-04 -0.172707E-04 -0.137776E-03 + Hartree pot. SCF incomplete : -0.171340E-07 0.300010E-07 0.162906E-05 + Pulay + GGA : 0.135851E+00 0.785086E-01 0.422346E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.745757E-04 -0.418719E-04 0.813265E-04 + atom # 494 + Hellmann-Feynman : -0.125641E-01 -0.806345E-01 -0.184857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155208E-04 -0.132053E-04 -0.155018E-02 + Hartree pot. SCF incomplete : -0.512659E-06 -0.404873E-06 0.260226E-05 + Pulay + GGA : 0.114276E-01 0.772551E-01 0.153113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.115255E-02 -0.339299E-02 -0.332915E-01 + atom # 495 + Hellmann-Feynman : -0.163073E-04 -0.914213E-01 -0.700435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384012E-08 -0.112460E-05 -0.160674E-04 + Hartree pot. SCF incomplete : -0.270489E-06 -0.433905E-06 0.252254E-05 + Pulay + GGA : 0.145311E-04 0.882195E-01 0.654738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.205053E-05 -0.320334E-02 -0.457109E-01 + atom # 496 + Hellmann-Feynman : -0.141846E-02 -0.757494E-03 0.533923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116244E-04 -0.660753E-05 0.110520E-03 + Hartree pot. SCF incomplete : -0.303887E-06 -0.214305E-06 0.142153E-05 + Pulay + GGA : 0.122770E-02 0.658575E-03 -0.533606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.202689E-03 -0.105741E-03 0.428222E-03 + atom # 497 + Hellmann-Feynman : 0.302683E-02 -0.352490E-01 0.496297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843046E-05 -0.191540E-05 0.204125E-03 + Hartree pot. SCF incomplete : -0.199331E-06 0.245722E-06 0.179931E-05 + Pulay + GGA : -0.298892E-02 0.351628E-01 -0.495711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.461414E-04 -0.878024E-04 0.792124E-03 + atom # 498 + Hellmann-Feynman : -0.124348E-04 -0.372080E-01 -0.527409E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236268E-07 -0.125658E-04 -0.149878E-03 + Hartree pot. SCF incomplete : 0.603814E-06 0.349064E-06 0.367091E-06 + Pulay + GGA : 0.123941E-04 0.370939E-01 0.527757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : 0.539408E-06 -0.126275E-03 0.198555E-03 + atom # 499 + Hellmann-Feynman : -0.175656E+00 -0.101471E+00 0.662688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.535236E-05 0.573025E-05 0.354292E-03 + Hartree pot. SCF incomplete : -0.767589E-06 -0.436516E-06 -0.934440E-06 + Pulay + GGA : 0.174901E+00 0.101025E+00 -0.668089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.750470E-03 -0.440613E-03 -0.504847E-02 + atom # 500 + Hellmann-Feynman : 0.171252E-01 0.562599E-01 -0.515057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114408E-04 0.205922E-04 -0.247157E-03 + Hartree pot. SCF incomplete : -0.366977E-07 0.936019E-07 0.586010E-06 + Pulay + GGA : -0.174278E-01 -0.566978E-01 0.514278E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.314145E-03 -0.417211E-03 -0.102568E-02 + atom # 501 + Hellmann-Feynman : 0.784431E-05 -0.440177E-01 0.137574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.304716E-08 0.325896E-04 -0.153833E-03 + Hartree pot. SCF incomplete : 0.126617E-06 -0.400233E-06 0.768677E-06 + Pulay + GGA : -0.729668E-05 0.434984E-01 -0.140389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : 0.671203E-06 -0.487152E-03 -0.296842E-02 + atom # 502 + Hellmann-Feynman : 0.457519E+01 0.264138E+01 -0.525820E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108365E-01 -0.622799E-02 0.167990E-01 + Hartree pot. SCF incomplete : -0.508568E-07 -0.328177E-07 -0.158943E-05 + Pulay + GGA : -0.457171E+01 -0.263924E+01 0.531917E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.735435E-02 -0.408844E-02 0.777677E-01 + atom # 503 + Hellmann-Feynman : -0.204225E+00 -0.203655E+00 0.240974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207625E-03 0.202263E-04 0.204957E-02 + Hartree pot. SCF incomplete : 0.143506E-06 0.268080E-06 0.193046E-05 + Pulay + GGA : 0.204166E+00 0.203679E+00 -0.248824E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.266579E-03 0.445569E-04 -0.579797E-02 + atom # 504 + Hellmann-Feynman : 0.175333E-03 0.863676E-01 -0.248290E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128972E-05 0.112551E-02 -0.132847E-01 + Hartree pot. SCF incomplete : 0.509958E-07 0.475332E-06 0.246124E-06 + Pulay + GGA : -0.142431E-03 -0.903063E-01 0.253550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.316634E-04 -0.281275E-02 0.393184E-01 + atom # 505 + Hellmann-Feynman : -0.773557E-03 0.887392E-03 -0.666622E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511398E-05 0.535583E-04 0.977134E-02 + Hartree pot. SCF incomplete : 0.773658E-07 0.476690E-07 -0.540116E-05 + Pulay + GGA : 0.767999E-03 -0.900291E-03 0.681317E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.105954E-04 0.407068E-04 0.156711E+00 + atom # 506 + Hellmann-Feynman : -0.373445E-03 -0.179072E-03 0.990478E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217607E-04 0.224182E-04 -0.529149E+00 + Hartree pot. SCF incomplete : -0.297986E-07 -0.175950E-07 -0.431637E-05 + Pulay + GGA : 0.351401E-03 0.216357E-03 -0.936683E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.313393E-06 0.596854E-04 0.880329E-02 + atom # 507 + Hellmann-Feynman : -0.292972E-04 -0.623985E-04 0.140474E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641842E-05 -0.384899E-04 -0.429121E-01 + Hartree pot. SCF incomplete : 0.380817E-07 0.223698E-07 -0.318960E-04 + Pulay + GGA : 0.273736E-04 0.104755E-03 -0.136476E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.453292E-05 0.388898E-05 -0.296369E-02 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.7961E-06 + | Change of sum of eigenvalues : -0.4323E-02 eV + | Change of total energy : -0.1996E-06 eV + | Change of forces : 0.3621E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 76 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 556.119 s 556.138 s + | Charge density & force component update : 452.408 s 452.432 s + | Density mixing : 0.066 s 0.022 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 26.132 s 26.134 s + | Hartree pot. SCF incomplete forces : 18.146 s 18.200 s + | Integration : 25.005 s 25.006 s + | Solution of K.-S. eqns. : 34.123 s 34.131 s + | Total energy evaluation : 0.004 s 0.013 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 77 + + Date : 20240614, Time : 225801.752 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001636 + | Charge integration error : 0.0000001636 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.135888E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148701E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.136294E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144440 eV/Angstrom + | Dipole correction potential jump : -0.15453987 eV + Time summed over all CPUs for potential: real work 12434.292 s, elapsed 13178.064 s + | RMS charge density error from multipole expansion : 0.426112E-01 + | Average real-space part of the electrostatic potential : -0.24842706 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11872.080 s, elapsed 12754.151 s + | Time get_set_full_local_matrix_scalapack: 1.981682 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.870 s + Finished solving standard eigenproblem + | Time : 21.363 s + Finished back-transformation of eigenvectors + | Time : 3.070 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590054 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089253 eV (relative to internal zero) + | Occupation number: 1.99959130 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231042 eV (relative to internal zero) + | Occupation number: 0.61164981 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858212 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858594 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.87393693 Ha -13298336.23172192 eV + | XC energy correction : -34227.91357848 Ha -931388.91701668 eV + | XC potential correction : 44477.83467394 Ha 1210303.46104009 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92806306 Ha 25876.06915584 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839808.62322917 Ha -22852355.35310444 eV + | Total energy, T -> 0 : -839808.62340554 Ha -22852355.35790394 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62358192 Ha -22852355.36270343 eV + + Derived energy quantities: + | Kinetic energy : 852310.47187464 Ha 23192547.96355723 eV + | Electrostatic energy : -1657891.18152533 Ha -45113514.39964500 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294328 Ha -2.25700148 eV + | Sum of eigenvalues per atom : -26229.46002312 eV + | Total energy (T->0) per atom : -45073.67920691 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67921638 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.300 s + | Time get_set_full_local_matrix_scalapack: 1.814627 s + Time summed over all CPUs for getting density from density matrix: real work 18173.875 s, elapsed 19954.309 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.850838 s + Evaluating density matrix + Finished density matrix calculation + | Time : 83.085 s + | Time get_set_full_local_matrix_scalapack: 1.851511 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.737112E-05 0.122390E+00 0.196216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366967E-09 -0.136059E-03 0.459845E-02 + Hartree pot. SCF incomplete : 0.342030E-06 0.817177E-06 -0.803651E-06 + Pulay + GGA : 0.762530E-05 -0.119576E+00 -0.197288E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.595841E-06 0.267865E-02 -0.611502E-02 + atom # 2 + Hellmann-Feynman : 0.828748E-01 0.478753E-01 0.146123E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460090E-03 -0.306576E-03 0.518799E-03 + Hartree pot. SCF incomplete : -0.189563E-06 -0.800712E-07 0.136467E-05 + Pulay + GGA : -0.791529E-01 -0.457295E-01 -0.146697E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.326167E-02 0.183913E-02 -0.568719E-01 + atom # 3 + Hellmann-Feynman : -0.173862E-04 0.156932E+00 -0.420002E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268313E-08 0.370059E-04 -0.137701E-03 + Hartree pot. SCF incomplete : -0.194505E-06 -0.525769E-07 0.589238E-07 + Pulay + GGA : 0.175320E-04 -0.156880E+00 0.422192E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.460975E-07 0.891938E-04 0.813457E-04 + atom # 4 + Hellmann-Feynman : -0.204115E-04 -0.506220E-04 -0.177484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176592E-08 0.126506E-06 -0.153503E-02 + Hartree pot. SCF incomplete : 0.369415E-07 0.449835E-08 0.672829E-06 + Pulay + GGA : 0.195042E-04 0.923443E-05 0.149827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.868522E-06 -0.412565E-04 -0.291913E-01 + atom # 5 + Hellmann-Feynman : 0.792435E-01 0.456331E-01 -0.700336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208905E-05 0.247264E-05 -0.164660E-04 + Hartree pot. SCF incomplete : -0.648345E-07 -0.625795E-07 0.642615E-06 + Pulay + GGA : -0.764754E-01 -0.440541E-01 0.654644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.277009E-02 0.158136E-02 -0.457072E-01 + atom # 6 + Hellmann-Feynman : -0.225443E-05 0.166712E-02 0.533812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498259E-07 0.136956E-04 0.110344E-03 + Hartree pot. SCF incomplete : 0.792160E-06 0.507297E-06 -0.946384E-06 + Pulay + GGA : -0.306834E-05 -0.144080E-02 -0.533493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : -0.448078E-05 0.240527E-03 0.428012E-03 + atom # 7 + Hellmann-Feynman : -0.248249E-04 -0.131909E-03 0.560379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127091E-07 0.283124E-06 0.236018E-03 + Hartree pot. SCF incomplete : -0.811106E-06 -0.448588E-06 -0.339510E-06 + Pulay + GGA : 0.251517E-04 0.136069E-03 -0.559742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.497070E-06 0.399515E-05 0.872179E-03 + atom # 8 + Hellmann-Feynman : 0.324126E-01 0.185906E-01 -0.527336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112854E-04 0.653207E-05 -0.149983E-03 + Hartree pot. SCF incomplete : -0.201650E-05 -0.108003E-05 -0.394327E-06 + Pulay + GGA : -0.323141E-01 -0.185259E-01 0.527688E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.107793E-03 0.701138E-04 0.201276E-03 + atom # 9 + Hellmann-Feynman : -0.190876E-04 0.202510E+00 0.662638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395905E-08 -0.600662E-05 0.352584E-03 + Hartree pot. SCF incomplete : -0.162085E-06 0.646844E-06 -0.108668E-05 + Pulay + GGA : 0.205843E-04 -0.201624E+00 -0.668053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.133863E-05 0.880268E-03 -0.506418E-02 + atom # 10 + Hellmann-Feynman : -0.285986E-05 -0.406725E-04 -0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332860E-07 -0.473211E-06 -0.260605E-03 + Hartree pot. SCF incomplete : 0.369918E-07 0.707672E-08 -0.532010E-06 + Pulay + GGA : 0.158488E-05 0.564850E-04 0.434233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : -0.120470E-05 0.153464E-04 -0.157855E-02 + atom # 11 + Hellmann-Feynman : 0.383214E-01 0.221203E-01 0.137613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267777E-04 -0.166362E-04 -0.155345E-03 + Hartree pot. SCF incomplete : 0.514210E-06 0.292309E-06 -0.268568E-06 + Pulay + GGA : -0.378691E-01 -0.218392E-01 -0.140433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.426110E-03 0.264712E-03 -0.297588E-02 + atom # 12 + Hellmann-Feynman : 0.425284E-03 -0.528252E+01 -0.525533E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119474E-05 0.125156E-01 0.167831E-01 + Hartree pot. SCF incomplete : -0.131293E-06 -0.250095E-06 0.506613E-06 + Pulay + GGA : -0.557714E-03 0.527842E+01 0.531634E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.131367E-03 0.841601E-02 0.777973E-01 + atom # 13 + Hellmann-Feynman : -0.110564E-03 -0.367945E-03 0.574572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129953E-06 0.662743E-06 0.157767E-02 + Hartree pot. SCF incomplete : -0.192662E-06 -0.108036E-06 0.328535E-05 + Pulay + GGA : 0.110715E-03 0.338986E-03 -0.583554E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.170852E-06 -0.284045E-04 -0.740103E-02 + atom # 14 + Hellmann-Feynman : -0.747109E-01 -0.435183E-01 -0.248259E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912977E-03 -0.517264E-03 -0.132569E-01 + Hartree pot. SCF incomplete : 0.190540E-06 0.103054E-06 0.746459E-06 + Pulay + GGA : 0.780701E-01 0.454151E-01 0.253518E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.244642E-02 0.137955E-02 0.393307E-01 + atom # 15 + Hellmann-Feynman : -0.100798E+00 0.112247E+00 0.197718E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189685E-03 -0.233303E-03 0.489320E-02 + Hartree pot. SCF incomplete : 0.112074E-06 0.317927E-07 -0.134872E-05 + Pulay + GGA : 0.966861E-01 -0.107240E+00 -0.198645E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.392180E-02 0.477368E-02 -0.437562E-02 + atom # 16 + Hellmann-Feynman : -0.144330E-04 0.118370E+00 0.143946E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488554E-07 -0.718437E-03 -0.982685E-03 + Hartree pot. SCF incomplete : -0.344765E-06 -0.594405E-06 0.279102E-05 + Pulay + GGA : 0.139060E-04 -0.112241E+00 -0.144556E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.822912E-06 0.540984E-02 -0.620011E-01 + atom # 17 + Hellmann-Feynman : -0.726515E-01 -0.215772E-01 -0.102480E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115333E-04 0.207550E-04 -0.974505E-04 + Hartree pot. SCF incomplete : 0.659525E-07 -0.384826E-06 -0.902530E-07 + Pulay + GGA : 0.726386E-01 0.215773E-01 0.102630E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.132668E-05 0.204837E-04 0.525745E-04 + atom # 18 + Hellmann-Feynman : -0.634648E-01 0.510295E-01 -0.185016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386268E-05 0.202243E-04 -0.155034E-02 + Hartree pot. SCF incomplete : -0.401438E-08 0.884931E-06 0.115372E-05 + Pulay + GGA : 0.611413E-01 -0.484253E-01 0.153268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.232738E-02 0.262527E-02 -0.332966E-01 + atom # 19 + Hellmann-Feynman : -0.129931E-04 0.921124E-02 -0.646264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937351E-08 0.211190E-04 -0.722714E-05 + Hartree pot. SCF incomplete : 0.256528E-06 -0.369387E-06 0.751673E-06 + Pulay + GGA : 0.116991E-04 -0.816822E-02 0.602412E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.104683E-05 0.106377E-02 -0.438580E-01 + atom # 20 + Hellmann-Feynman : -0.604615E-01 -0.640378E-01 0.497209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522040E-05 0.317328E-05 0.110610E-03 + Hartree pot. SCF incomplete : 0.631953E-06 -0.123755E-06 -0.487829E-06 + Pulay + GGA : 0.602807E-01 0.643665E-01 -0.496653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.174948E-03 0.331716E-03 0.665920E-03 + atom # 21 + Hellmann-Feynman : -0.321132E-01 0.149630E-01 0.496338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657922E-05 -0.602717E-05 0.203906E-03 + Hartree pot. SCF incomplete : -0.249516E-07 -0.347906E-06 -0.294100E-06 + Pulay + GGA : 0.320268E-01 -0.149464E-01 -0.495757E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.930060E-04 0.102010E-04 0.785408E-03 + atom # 22 + Hellmann-Feynman : 0.366634E-05 -0.454279E-01 -0.505280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433462E-09 -0.753985E-05 -0.141842E-03 + Hartree pot. SCF incomplete : -0.120811E-05 -0.278703E-06 -0.599825E-06 + Pulay + GGA : -0.312562E-05 0.455624E-01 0.505465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.666960E-06 0.126674E-03 0.432928E-04 + atom # 23 + Hellmann-Feynman : 0.914454E-01 0.293449E-01 0.785099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115110E-04 -0.185488E-04 0.351119E-03 + Hartree pot. SCF incomplete : -0.302745E-06 -0.181534E-06 -0.269091E-06 + Pulay + GGA : -0.914451E-01 -0.282337E-01 -0.787650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.115551E-04 0.109241E-02 -0.219996E-02 + atom # 24 + Hellmann-Feynman : 0.400883E-01 -0.430148E-01 -0.514995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233452E-04 -0.506481E-06 -0.248032E-03 + Hartree pot. SCF incomplete : -0.587849E-08 0.169430E-06 -0.792098E-06 + Pulay + GGA : -0.403244E-01 0.435033E-01 0.514224E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.212755E-03 0.488178E-03 -0.101957E-02 + atom # 25 + Hellmann-Feynman : 0.150190E-04 -0.607530E-01 0.856637E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191344E-07 -0.149242E-04 -0.169977E-03 + Hartree pot. SCF incomplete : 0.266090E-06 -0.255897E-06 -0.461959E-06 + Pulay + GGA : -0.159584E-04 0.619604E-01 -0.877761E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.654205E-06 0.119219E-02 -0.228283E-02 + atom # 26 + Hellmann-Feynman : 0.185407E+00 -0.370416E+00 -0.145753E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190792E-02 -0.748733E-03 0.445932E-02 + Hartree pot. SCF incomplete : -0.648818E-06 0.866740E-07 0.157469E-06 + Pulay + GGA : -0.189241E+00 0.376830E+00 0.146525E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.192624E-02 0.566543E-02 0.816825E-01 + atom # 27 + Hellmann-Feynman : -0.746037E-01 0.278207E+00 0.241044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116566E-03 0.173386E-03 0.205481E-02 + Hartree pot. SCF incomplete : -0.152470E-06 -0.237281E-06 0.218373E-05 + Pulay + GGA : 0.746697E-01 -0.278126E+00 -0.248914E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.182355E-03 0.253308E-03 -0.581290E-02 + atom # 28 + Hellmann-Feynman : 0.554251E-04 -0.909013E+00 -0.120548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160943E-05 0.215050E-03 -0.468438E-02 + Hartree pot. SCF incomplete : -0.414963E-07 -0.139407E-05 0.995773E-06 + Pulay + GGA : -0.325226E-04 0.909006E+00 0.126226E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.244704E-04 0.207171E-03 0.520915E-01 + atom # 29 + Hellmann-Feynman : -0.311115E-03 0.178803E-01 0.191466E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223177E-03 -0.425376E-04 0.533405E-02 + Hartree pot. SCF incomplete : 0.316262E-06 -0.155846E-06 -0.132851E-05 + Pulay + GGA : -0.983218E-04 -0.177775E-01 -0.192333E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.185944E-03 0.601085E-04 -0.333081E-02 + atom # 30 + Hellmann-Feynman : -0.255166E-01 0.133673E+00 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420569E-04 -0.761868E-03 -0.199428E-02 + Hartree pot. SCF incomplete : -0.684050E-06 0.590124E-06 0.236775E-05 + Pulay + GGA : 0.236913E-01 -0.128481E+00 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.178394E-02 0.443131E-02 -0.677978E-01 + atom # 31 + Hellmann-Feynman : 0.587007E-01 -0.217907E-01 -0.141594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769638E-05 0.475870E-05 -0.784481E-04 + Hartree pot. SCF incomplete : -0.682230E-06 -0.500278E-06 0.250811E-06 + Pulay + GGA : -0.586619E-01 0.218093E-01 0.141667E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.458909E-04 0.228792E-04 -0.430650E-05 + atom # 32 + Hellmann-Feynman : -0.254492E-01 0.499233E-01 -0.208031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262578E-04 0.132742E-04 -0.153418E-02 + Hartree pot. SCF incomplete : 0.317290E-06 0.466387E-07 0.992195E-06 + Pulay + GGA : 0.241464E-01 -0.487220E-01 0.177625E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.132875E-02 0.121461E-02 -0.319394E-01 + atom # 33 + Hellmann-Feynman : -0.416709E-02 0.653092E-01 -0.668795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.926356E-06 -0.138397E-05 0.249119E-05 + Hartree pot. SCF incomplete : 0.547440E-06 -0.805776E-07 0.665400E-06 + Pulay + GGA : 0.545466E-02 -0.639409E-01 0.626766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.128719E-02 0.136688E-02 -0.420256E-01 + atom # 34 + Hellmann-Feynman : 0.297581E-01 0.205542E-01 0.537771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239137E-05 0.187279E-04 0.873689E-04 + Hartree pot. SCF incomplete : 0.345701E-06 0.376592E-07 0.700303E-07 + Pulay + GGA : -0.300726E-01 -0.204172E-01 -0.536710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.316571E-03 0.155725E-03 0.114824E-02 + atom # 35 + Hellmann-Feynman : 0.144562E-01 -0.561825E-02 0.451173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405881E-05 -0.155937E-04 0.171443E-03 + Hartree pot. SCF incomplete : 0.243385E-06 0.195976E-06 -0.252646E-07 + Pulay + GGA : -0.144735E-01 0.568207E-02 -0.450612E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.210733E-04 0.484269E-04 0.732420E-03 + atom # 36 + Hellmann-Feynman : -0.503722E-01 0.339912E-01 -0.453375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433130E-05 -0.352636E-05 -0.123107E-03 + Hartree pot. SCF incomplete : 0.773816E-07 0.466297E-06 -0.909809E-06 + Pulay + GGA : 0.502739E-01 -0.338329E-01 0.453818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.102545E-03 0.155305E-03 0.318798E-03 + atom # 37 + Hellmann-Feynman : 0.675570E-01 -0.102267E+00 0.595897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104568E-04 0.124459E-05 0.260306E-03 + Hartree pot. SCF incomplete : 0.195363E-06 -0.115595E-06 0.425889E-06 + Pulay + GGA : -0.678118E-01 0.102588E+00 -0.596161E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : -0.244142E-03 0.322160E-03 -0.357849E-05 + atom # 38 + Hellmann-Feynman : -0.836838E-02 0.574384E-01 -0.489201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.525069E-05 -0.921739E-05 -0.229580E-03 + Hartree pot. SCF incomplete : -0.662811E-07 -0.122792E-06 -0.786354E-06 + Pulay + GGA : 0.810203E-02 -0.570008E-01 0.489695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.261165E-03 0.428279E-03 0.262743E-03 + atom # 39 + Hellmann-Feynman : -0.104826E+00 0.464736E-01 0.149952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188568E-04 0.402253E-05 -0.130345E-03 + Hartree pot. SCF incomplete : 0.223644E-06 -0.124431E-06 -0.323766E-06 + Pulay + GGA : 0.104574E+00 -0.454571E-01 -0.150336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.270673E-03 0.102045E-02 -0.515226E-03 + atom # 40 + Hellmann-Feynman : 0.239031E-01 -0.106340E+00 -0.141811E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485896E-04 -0.402689E-04 0.639075E-02 + Hartree pot. SCF incomplete : 0.495273E-06 -0.815845E-07 0.131436E-05 + Pulay + GGA : -0.231946E-01 0.105936E+00 0.142634E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.660442E-03 -0.444847E-03 0.886871E-01 + atom # 41 + Hellmann-Feynman : 0.941572E-01 -0.179126E+00 0.266622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199914E-04 0.104635E-04 0.184264E-02 + Hartree pot. SCF incomplete : -0.355025E-07 0.616725E-07 0.111136E-05 + Pulay + GGA : -0.938859E-01 0.179303E+00 -0.271430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.251211E-03 0.187613E-03 -0.296380E-02 + atom # 42 + Hellmann-Feynman : 0.269908E-01 -0.941140E-01 -0.211082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978838E-03 0.857014E-03 -0.696531E-02 + Hartree pot. SCF incomplete : -0.330269E-06 0.280140E-06 0.644530E-07 + Pulay + GGA : -0.276625E-01 0.930458E-01 0.217535E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.306745E-03 -0.210876E-03 0.575684E-01 + atom # 43 + Hellmann-Feynman : 0.151448E-01 -0.897206E-02 0.191483E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.909730E-04 0.185989E-03 0.533375E-02 + Hartree pot. SCF incomplete : 0.501258E-08 0.348746E-06 -0.130781E-05 + Pulay + GGA : -0.152571E-01 0.856250E-02 -0.192349E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.213905E-04 -0.223220E-03 -0.331876E-02 + atom # 44 + Hellmann-Feynman : 0.444584E-01 0.257940E-01 0.142751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201434E-03 -0.157111E-03 -0.300545E-02 + Hartree pot. SCF incomplete : 0.659105E-06 0.363900E-06 0.214803E-05 + Pulay + GGA : -0.428853E-01 -0.248876E-01 -0.143426E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.137229E-02 0.749644E-03 -0.705093E-01 + atom # 45 + Hellmann-Feynman : 0.105009E-01 0.617164E-01 -0.141471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.759237E-05 0.552341E-05 -0.783644E-04 + Hartree pot. SCF incomplete : -0.738791E-06 -0.343752E-06 0.191914E-06 + Pulay + GGA : -0.104689E-01 -0.616884E-01 0.141541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.388051E-04 0.331813E-04 -0.790370E-05 + atom # 46 + Hellmann-Feynman : -0.308998E-01 -0.178188E-01 -0.193635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227146E-06 0.276378E-07 -0.151605E-02 + Hartree pot. SCF incomplete : 0.282533E-06 0.181392E-06 0.514868E-06 + Pulay + GGA : 0.286538E-01 0.164775E-01 0.165863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224596E-02 -0.134108E-02 -0.292872E-01 + atom # 47 + Hellmann-Feynman : 0.932369E-02 0.540295E-02 -0.759548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388232E-05 -0.107757E-05 0.170273E-04 + Hartree pot. SCF incomplete : 0.228349E-06 0.160751E-06 0.286797E-06 + Pulay + GGA : -0.814843E-02 -0.473838E-02 0.715987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.117160E-02 0.663647E-03 -0.435436E-01 + atom # 48 + Hellmann-Feynman : 0.325885E-01 0.155462E-01 0.537806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150564E-04 -0.114402E-04 0.875035E-04 + Hartree pot. SCF incomplete : 0.180136E-06 0.273782E-06 0.796338E-07 + Pulay + GGA : -0.326418E-01 -0.158595E-01 -0.536742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : -0.379888E-04 -0.324481E-03 0.115117E-02 + atom # 49 + Hellmann-Feynman : -0.234760E-01 -0.134804E-01 0.459982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.782838E-05 -0.405289E-05 0.203780E-03 + Hartree pot. SCF incomplete : 0.740035E-06 0.398498E-06 -0.422613E-07 + Pulay + GGA : 0.234320E-01 0.134629E-01 -0.459445E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.510399E-04 -0.212400E-04 0.740732E-03 + atom # 50 + Hellmann-Feynman : 0.971644E-01 0.561456E-01 -0.466633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102402E-04 -0.587308E-05 -0.117905E-03 + Hartree pot. SCF incomplete : -0.613913E-07 -0.828571E-07 -0.126036E-05 + Pulay + GGA : -0.972076E-01 -0.561608E-01 0.466892E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.535639E-04 -0.212262E-04 0.139092E-03 + atom # 51 + Hellmann-Feynman : -0.548627E-01 0.109584E+00 0.596030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641003E-05 0.832120E-05 0.260310E-03 + Hartree pot. SCF incomplete : 0.521034E-08 0.213844E-06 0.418551E-06 + Pulay + GGA : 0.549888E-01 -0.109936E+00 -0.596298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : 0.132561E-03 -0.343119E-03 -0.781825E-05 + atom # 52 + Hellmann-Feynman : 0.439805E-01 0.255146E-01 -0.462217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174808E-04 0.929401E-05 -0.292334E-03 + Hartree pot. SCF incomplete : 0.126657E-06 0.908455E-07 -0.396407E-06 + Pulay + GGA : -0.442424E-01 -0.256472E-01 0.463544E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.244379E-03 -0.123227E-03 0.103381E-02 + atom # 53 + Hellmann-Feynman : 0.329612E-01 0.190906E-01 0.177576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299451E-05 0.401469E-06 -0.149563E-03 + Hartree pot. SCF incomplete : -0.803474E-07 -0.339008E-07 -0.147316E-06 + Pulay + GGA : -0.331419E-01 -0.191704E-01 -0.177082E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : -0.177730E-03 -0.794559E-04 0.343709E-03 + atom # 54 + Hellmann-Feynman : -0.800373E-01 0.737365E-01 -0.141809E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.889468E-04 0.355343E-04 0.637570E-02 + Hartree pot. SCF incomplete : 0.167855E-06 0.465334E-06 0.132493E-05 + Pulay + GGA : 0.800154E-01 -0.729092E-01 0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.110682E-03 0.863252E-03 0.886995E-01 + atom # 55 + Hellmann-Feynman : 0.264050E-01 0.151362E-01 0.194376E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359769E-04 -0.211949E-04 0.200864E-02 + Hartree pot. SCF incomplete : 0.221861E-06 0.131748E-06 0.709713E-06 + Pulay + GGA : -0.266923E-01 -0.152801E-01 -0.198191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : -0.323055E-03 -0.164990E-03 -0.180536E-02 + atom # 56 + Hellmann-Feynman : -0.416939E-01 -0.243302E-01 -0.174946E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574301E-03 0.341946E-03 -0.663146E-02 + Hartree pot. SCF incomplete : 0.327377E-06 0.188277E-06 -0.112326E-06 + Pulay + GGA : 0.409916E-01 0.238631E-01 0.181488E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : -0.127704E-03 -0.124969E-03 0.587862E-01 + atom # 57 + Hellmann-Feynman : 0.465437E-01 -0.143188E+00 0.197719E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.908533E-04 0.252103E-03 0.489339E-02 + Hartree pot. SCF incomplete : 0.754603E-07 0.699167E-07 -0.129900E-05 + Pulay + GGA : -0.442661E-01 0.137123E+00 -0.198646E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.218675E-02 -0.581218E-02 -0.437699E-02 + atom # 58 + Hellmann-Feynman : 0.103120E+00 -0.885622E-01 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603397E-03 0.355706E-03 -0.199424E-02 + Hartree pot. SCF incomplete : 0.170222E-06 -0.917844E-06 0.235393E-05 + Pulay + GGA : -0.995321E-01 0.843854E-01 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.298446E-02 -0.382198E-02 -0.678002E-01 + atom # 59 + Hellmann-Feynman : -0.551889E-01 -0.521831E-01 -0.102436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232812E-04 0.989966E-06 -0.974844E-04 + Hartree pot. SCF incomplete : -0.262524E-06 0.268207E-06 -0.150665E-06 + Pulay + GGA : 0.551786E-01 0.521705E-01 0.102595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.127829E-04 -0.113490E-04 0.615659E-04 + atom # 60 + Hellmann-Feynman : 0.302450E-01 -0.469055E-01 -0.208212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167411E-05 -0.291605E-04 -0.153402E-02 + Hartree pot. SCF incomplete : 0.197528E-06 0.253750E-06 0.102962E-05 + Pulay + GGA : -0.298293E-01 0.451188E-01 0.177801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.414243E-03 -0.181559E-02 -0.319437E-01 + atom # 61 + Hellmann-Feynman : 0.544374E-01 -0.361387E-01 -0.668957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262176E-05 0.196871E-05 0.280347E-05 + Hartree pot. SCF incomplete : 0.205892E-06 0.530634E-06 0.655990E-06 + Pulay + GGA : -0.525956E-01 0.365485E-01 0.626918E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.183939E-02 0.412264E-03 -0.420360E-01 + atom # 62 + Hellmann-Feynman : -0.858899E-01 -0.203186E-01 0.497249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552213E-05 0.321913E-05 0.111357E-03 + Hartree pot. SCF incomplete : 0.183069E-06 0.615738E-06 -0.422089E-06 + Pulay + GGA : 0.860808E-01 0.200095E-01 -0.496691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.196588E-03 -0.305237E-03 0.668935E-03 + atom # 63 + Hellmann-Feynman : 0.221648E-02 0.154800E-01 0.451210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153772E-04 0.478439E-05 0.171609E-03 + Hartree pot. SCF incomplete : 0.314419E-06 0.934416E-07 -0.171613E-07 + Pulay + GGA : -0.218685E-02 -0.155106E-01 -0.450647E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.145747E-04 -0.256911E-04 0.734772E-03 + atom # 64 + Hellmann-Feynman : 0.430421E-02 -0.606462E-01 -0.453422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.468078E-05 -0.237437E-05 -0.122944E-03 + Hartree pot. SCF incomplete : 0.442268E-06 -0.221275E-06 -0.881304E-06 + Pulay + GGA : -0.422918E-02 0.605012E-01 0.453873E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.707960E-04 -0.147650E-03 0.327860E-03 + atom # 65 + Hellmann-Feynman : 0.711343E-01 0.644576E-01 0.785126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133985E-04 0.235010E-04 0.349543E-03 + Hartree pot. SCF incomplete : -0.316681E-06 -0.178317E-06 -0.269335E-06 + Pulay + GGA : -0.701991E-01 -0.650094E-01 -0.787669E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.921460E-03 -0.528460E-03 -0.219421E-02 + atom # 66 + Hellmann-Feynman : 0.454993E-01 -0.359277E-01 -0.489226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493079E-05 0.909662E-05 -0.229065E-03 + Hartree pot. SCF incomplete : -0.152188E-06 0.476022E-08 -0.795361E-06 + Pulay + GGA : -0.452583E-01 0.354992E-01 0.489721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.235891E-03 -0.419478E-03 0.265994E-03 + atom # 67 + Hellmann-Feynman : -0.120495E-01 -0.114057E+00 0.149959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663726E-05 -0.180251E-04 -0.131246E-03 + Hartree pot. SCF incomplete : 0.437110E-08 0.257727E-06 -0.337705E-06 + Pulay + GGA : 0.127914E-01 0.113345E+00 -0.150346E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.735230E-03 -0.729685E-03 -0.518470E-03 + atom # 68 + Hellmann-Feynman : -0.228293E+00 0.345366E+00 -0.145744E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318006E-03 0.208722E-02 0.443509E-02 + Hartree pot. SCF incomplete : -0.261331E-06 -0.613487E-06 0.148246E-06 + Pulay + GGA : 0.231905E+00 -0.351782E+00 0.146517E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.392971E-02 -0.433004E-02 0.817432E-01 + atom # 69 + Hellmann-Feynman : -0.108097E+00 0.171147E+00 0.266880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155985E-05 -0.245134E-04 0.184279E-02 + Hartree pot. SCF incomplete : 0.265369E-07 -0.711632E-07 0.111637E-05 + Pulay + GGA : 0.108341E+00 -0.170966E+00 -0.271707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : 0.245967E-03 0.156809E-03 -0.298246E-02 + atom # 70 + Hellmann-Feynman : -0.678590E-01 0.700342E-01 -0.211080E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121434E-02 0.447852E-03 -0.697751E-02 + Hartree pot. SCF incomplete : 0.663373E-07 -0.419050E-06 0.713180E-07 + Pulay + GGA : 0.666421E-01 -0.701689E-01 0.217535E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.247668E-05 0.312682E-03 0.575797E-01 + atom # 71 + Hellmann-Feynman : 0.105930E+00 -0.609685E-01 0.196212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101564E-03 0.397173E-04 0.459871E-02 + Hartree pot. SCF incomplete : 0.875184E-06 -0.115341E-06 -0.779581E-06 + Pulay + GGA : -0.103491E+00 0.595613E-01 -0.197284E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.233841E-02 -0.136757E-02 -0.612053E-02 + atom # 72 + Hellmann-Feynman : 0.102499E+00 -0.591477E-01 0.143945E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587504E-03 0.298229E-03 -0.983271E-03 + Hartree pot. SCF incomplete : -0.700584E-06 0.637578E-08 0.277893E-05 + Pulay + GGA : -0.971949E-01 0.560766E-01 -0.144556E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.471593E-02 -0.277286E-02 -0.620053E-01 + atom # 73 + Hellmann-Feynman : 0.135905E+00 -0.785596E-01 -0.420051E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314501E-04 -0.172739E-04 -0.137784E-03 + Hartree pot. SCF incomplete : -0.142847E-06 -0.108189E-06 0.461269E-07 + Pulay + GGA : -0.135863E+00 0.785356E-01 0.422247E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.739870E-04 -0.413953E-04 0.818767E-04 + atom # 74 + Hellmann-Feynman : 0.125536E-01 -0.806462E-01 -0.184856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155139E-04 -0.132079E-04 -0.155019E-02 + Hartree pot. SCF incomplete : 0.768175E-06 -0.453158E-06 0.118653E-05 + Pulay + GGA : -0.114182E-01 0.772661E-01 0.153113E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.115174E-02 -0.339373E-02 -0.332916E-01 + atom # 75 + Hellmann-Feynman : 0.785916E-02 -0.460045E-02 -0.646250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170721E-04 -0.858468E-05 -0.690998E-05 + Hartree pot. SCF incomplete : -0.169023E-06 0.391623E-06 0.721998E-06 + Pulay + GGA : -0.694254E-02 0.405849E-02 0.602399E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.933528E-03 -0.550155E-03 -0.438578E-01 + atom # 76 + Hellmann-Feynman : 0.144562E-02 -0.776229E-03 0.533937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116253E-04 -0.655935E-05 0.110555E-03 + Hartree pot. SCF incomplete : 0.843888E-06 0.412830E-06 -0.909243E-06 + Pulay + GGA : -0.125668E-02 0.673666E-03 -0.533620E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.201415E-03 -0.108709E-03 0.427181E-03 + atom # 77 + Hellmann-Feynman : -0.302572E-02 -0.352513E-01 0.496302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.844921E-05 -0.190891E-05 0.204110E-03 + Hartree pot. SCF incomplete : -0.334972E-06 0.179805E-06 -0.328845E-06 + Pulay + GGA : 0.298822E-02 0.351648E-01 -0.495715E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : -0.462853E-04 -0.881795E-04 0.790907E-03 + atom # 78 + Hellmann-Feynman : -0.394785E-01 0.228696E-01 -0.505337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.620203E-05 0.377999E-05 -0.141508E-03 + Hartree pot. SCF incomplete : -0.897380E-06 -0.909800E-06 -0.551089E-06 + Pulay + GGA : 0.395888E-01 -0.229274E-01 0.505526E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.103122E-03 -0.549117E-04 0.465303E-04 + atom # 79 + Hellmann-Feynman : 0.175629E+00 -0.101480E+00 0.662680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531296E-05 0.570080E-05 0.354312E-03 + Hartree pot. SCF incomplete : 0.460027E-06 -0.456875E-06 -0.107545E-05 + Pulay + GGA : -0.174873E+00 0.101036E+00 -0.668082E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.750807E-03 -0.439388E-03 -0.504839E-02 + atom # 80 + Hellmann-Feynman : -0.171507E-01 0.562653E-01 -0.515056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114493E-04 0.205978E-04 -0.247157E-03 + Hartree pot. SCF incomplete : 0.134876E-06 -0.100566E-06 -0.822978E-06 + Pulay + GGA : 0.174537E-01 -0.567028E-01 0.514280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.314557E-03 -0.416979E-03 -0.102442E-02 + atom # 81 + Hellmann-Feynman : -0.527288E-01 0.305427E-01 0.855954E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130340E-04 0.749928E-05 -0.168338E-03 + Hartree pot. SCF incomplete : -0.840978E-07 0.349933E-06 -0.494489E-06 + Pulay + GGA : 0.537752E-01 -0.311394E-01 -0.877112E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.103330E-02 -0.588866E-03 -0.228467E-02 + atom # 82 + Hellmann-Feynman : -0.457534E+01 0.264195E+01 -0.525706E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108345E-01 -0.622546E-02 0.167957E-01 + Hartree pot. SCF incomplete : -0.284144E-06 0.377028E-08 0.505521E-06 + Pulay + GGA : 0.457186E+01 -0.263997E+01 0.531810E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.736222E-02 -0.424470E-02 0.778325E-01 + atom # 83 + Hellmann-Feynman : 0.204188E+00 -0.203726E+00 0.240972E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207619E-03 0.202513E-04 0.204965E-02 + Hartree pot. SCF incomplete : -0.291599E-06 -0.201747E-07 0.218618E-05 + Pulay + GGA : -0.204132E+00 0.203752E+00 -0.248821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.263164E-03 0.460878E-04 -0.579697E-02 + atom # 84 + Hellmann-Feynman : -0.786876E+00 0.454085E+00 -0.120530E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180263E-03 -0.800890E-04 -0.468584E-02 + Hartree pot. SCF incomplete : -0.122351E-05 0.662040E-06 0.996638E-06 + Pulay + GGA : 0.786868E+00 -0.454097E+00 0.126211E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.170868E-03 -0.915486E-04 0.521163E-01 + atom # 85 + Hellmann-Feynman : 0.146355E+00 0.845902E-01 0.194803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311637E-03 -0.198669E-03 0.486596E-02 + Hartree pot. SCF incomplete : -0.156261E-06 -0.858352E-07 -0.105410E-05 + Pulay + GGA : -0.140000E+00 -0.809214E-01 -0.195938E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.604315E-02 0.347004E-02 -0.648364E-02 + atom # 86 + Hellmann-Feynman : 0.148901E+00 -0.210559E-01 0.144426E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703462E-03 -0.205389E-03 -0.122652E-02 + Hartree pot. SCF incomplete : -0.319374E-07 -0.231496E-06 0.239637E-05 + Pulay + GGA : -0.142037E+00 0.206121E-01 -0.145045E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.616031E-02 -0.649397E-03 -0.631287E-01 + atom # 87 + Hellmann-Feynman : -0.255196E-02 -0.141476E-02 -0.793661E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279831E-04 0.168618E-04 -0.106675E-03 + Hartree pot. SCF incomplete : -0.385152E-06 -0.218992E-06 -0.512632E-07 + Pulay + GGA : 0.254541E-02 0.141320E-02 0.795027E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.210476E-04 0.150853E-04 0.298712E-04 + atom # 88 + Hellmann-Feynman : 0.759309E-01 0.293236E-01 -0.185025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193538E-04 -0.655755E-05 -0.155034E-02 + Hartree pot. SCF incomplete : 0.155915E-05 0.403955E-06 0.231394E-05 + Pulay + GGA : -0.724802E-01 -0.286800E-01 0.153275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.347157E-02 0.637412E-03 -0.332982E-01 + atom # 89 + Hellmann-Feynman : 0.537203E-01 -0.130835E-01 -0.647252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268563E-04 0.134755E-04 -0.257007E-05 + Hartree pot. SCF incomplete : 0.596387E-06 -0.584557E-07 0.835782E-06 + Pulay + GGA : -0.521331E-01 0.122416E-01 0.605842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.161458E-02 -0.828507E-03 -0.414119E-01 + atom # 90 + Hellmann-Feynman : -0.779703E-01 -0.450446E-01 0.515766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102537E-04 0.604437E-05 0.121872E-03 + Hartree pot. SCF incomplete : -0.605179E-06 -0.343556E-06 0.179911E-05 + Pulay + GGA : 0.782789E-01 0.452263E-01 -0.515168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.318302E-03 0.187444E-03 0.721605E-03 + atom # 91 + Hellmann-Feynman : 0.289528E-01 0.202376E-01 0.496343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193626E-05 0.910613E-05 0.204084E-03 + Hartree pot. SCF incomplete : -0.523242E-06 0.122183E-05 0.259412E-06 + Pulay + GGA : -0.288967E-01 -0.201655E-01 -0.495759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.536398E-04 0.824719E-04 0.788092E-03 + atom # 92 + Hellmann-Feynman : -0.173094E-01 -0.657815E-01 -0.485803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.699230E-05 0.109965E-04 -0.123573E-03 + Hartree pot. SCF incomplete : -0.196399E-05 -0.113884E-05 0.808169E-06 + Pulay + GGA : 0.175331E-01 0.658355E-01 0.486201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.214747E-03 0.638941E-04 0.275173E-03 + atom # 93 + Hellmann-Feynman : 0.518504E-01 0.297535E-01 0.803653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105824E-04 -0.745046E-05 0.265517E-03 + Hartree pot. SCF incomplete : -0.111247E-06 -0.556038E-07 -0.117549E-05 + Pulay + GGA : -0.515918E-01 -0.295907E-01 -0.806810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.247906E-03 0.155359E-03 -0.289276E-02 + atom # 94 + Hellmann-Feynman : -0.573808E-01 -0.132860E-01 -0.515012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117571E-04 -0.206934E-04 -0.247909E-03 + Hartree pot. SCF incomplete : 0.765231E-06 0.484727E-06 -0.142426E-05 + Pulay + GGA : 0.579181E-01 0.132559E-01 0.514240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.526222E-03 -0.502773E-04 -0.102057E-02 + atom # 95 + Hellmann-Feynman : -0.491489E-02 -0.301787E-01 0.179755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121026E-04 -0.290791E-05 -0.173874E-03 + Hartree pot. SCF incomplete : 0.487555E-07 -0.163526E-06 -0.534954E-06 + Pulay + GGA : 0.549233E-02 0.301749E-01 -0.180303E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.589583E-03 -0.690799E-05 -0.722736E-03 + atom # 96 + Hellmann-Feynman : -0.100182E+01 -0.577498E+00 -0.137375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517178E-02 -0.293828E-02 0.583934E-02 + Hartree pot. SCF incomplete : 0.191232E-06 0.110407E-06 -0.504416E-06 + Pulay + GGA : 0.101855E+01 0.587048E+00 0.138060E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.115575E-01 0.661143E-02 0.743338E-01 + atom # 97 + Hellmann-Feynman : 0.278437E+00 -0.750278E-01 0.241144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908729E-04 -0.188676E-03 0.204494E-02 + Hartree pot. SCF incomplete : -0.267958E-06 -0.134772E-06 0.231585E-05 + Pulay + GGA : -0.278419E+00 0.749476E-01 -0.249000E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.108649E-03 -0.269103E-03 -0.580902E-02 + atom # 98 + Hellmann-Feynman : -0.243656E+00 -0.301382E-01 -0.198627E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.679942E-03 -0.184025E-02 -0.842343E-02 + Hartree pot. SCF incomplete : -0.184534E-06 -0.510910E-06 0.380775E-06 + Pulay + GGA : 0.244615E+00 0.318221E-01 0.204946E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.278903E-03 -0.156814E-03 0.547703E-01 + atom # 99 + Hellmann-Feynman : 0.100789E+00 0.112263E+00 0.197716E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189752E-03 -0.233322E-03 0.489316E-02 + Hartree pot. SCF incomplete : -0.122857E-07 -0.991493E-07 -0.117235E-05 + Pulay + GGA : -0.966778E-01 -0.107256E+00 -0.198643E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.392188E-02 0.477361E-02 -0.437556E-02 + atom # 100 + Hellmann-Feynman : 0.562635E-01 0.139521E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494051E-03 -0.567170E-03 -0.122641E-02 + Hartree pot. SCF incomplete : -0.224303E-06 0.102485E-06 0.240360E-05 + Pulay + GGA : -0.532116E-01 -0.133355E+00 -0.145042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.255763E-02 0.559904E-02 -0.631412E-01 + atom # 101 + Hellmann-Feynman : 0.726550E-01 -0.215739E-01 -0.102465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115231E-04 0.207608E-04 -0.974542E-04 + Hartree pot. SCF incomplete : -0.731402E-06 0.651068E-06 -0.147119E-05 + Pulay + GGA : -0.726411E-01 0.215724E-01 0.102618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.166187E-05 0.198904E-04 0.536690E-04 + atom # 102 + Hellmann-Feynman : 0.634045E-01 0.510165E-01 -0.185007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.386391E-05 0.202250E-04 -0.155035E-02 + Hartree pot. SCF incomplete : 0.114538E-05 0.114170E-05 0.229693E-05 + Pulay + GGA : -0.610845E-01 -0.484134E-01 0.153259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.232502E-02 0.262453E-02 -0.332964E-01 + atom # 103 + Hellmann-Feynman : 0.155667E-01 0.530599E-01 -0.647279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239477E-04 0.184252E-04 -0.259490E-05 + Hartree pot. SCF incomplete : 0.268270E-06 0.504457E-06 0.857282E-06 + Pulay + GGA : -0.154881E-01 -0.512891E-01 0.605865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.102770E-03 0.178970E-02 -0.414157E-01 + atom # 104 + Hellmann-Feynman : 0.604852E-01 -0.640418E-01 0.497205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521329E-05 0.310303E-05 0.110611E-03 + Hartree pot. SCF incomplete : -0.856821E-06 -0.117335E-06 0.885706E-06 + Pulay + GGA : -0.603054E-01 0.643743E-01 -0.496650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.173746E-03 0.335460E-03 0.666093E-03 + atom # 105 + Hellmann-Feynman : 0.320885E-01 0.149811E-01 0.496333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.656677E-05 -0.602639E-05 0.203892E-03 + Hartree pot. SCF incomplete : 0.818853E-06 -0.101261E-05 0.313635E-06 + Pulay + GGA : -0.320033E-01 -0.149637E-01 -0.495751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.926273E-04 0.103559E-04 0.785842E-03 + atom # 106 + Hellmann-Feynman : -0.656901E-01 0.178205E-01 -0.485616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.581050E-05 -0.120052E-04 -0.123611E-03 + Hartree pot. SCF incomplete : -0.211613E-05 -0.112714E-05 0.853013E-06 + Pulay + GGA : 0.658433E-01 -0.176461E-01 0.486009E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.156881E-03 0.161215E-03 0.269744E-03 + atom # 107 + Hellmann-Feynman : -0.914625E-01 0.293530E-01 0.785098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114888E-04 -0.185766E-04 0.351244E-03 + Hartree pot. SCF incomplete : 0.157772E-06 -0.592033E-07 -0.651049E-06 + Pulay + GGA : 0.914623E-01 -0.282413E-01 -0.787653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.114743E-04 0.109300E-02 -0.220427E-02 + atom # 108 + Hellmann-Feynman : -0.401068E-01 -0.430135E-01 -0.514978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232769E-04 -0.534844E-06 -0.248039E-03 + Hartree pot. SCF incomplete : 0.823111E-06 0.420192E-06 -0.141284E-05 + Pulay + GGA : 0.403385E-01 0.435028E-01 0.514209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.209185E-03 0.489128E-03 -0.101830E-02 + atom # 109 + Hellmann-Feynman : -0.286704E-01 0.108063E-01 0.179812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543146E-05 0.103155E-04 -0.173479E-03 + Hartree pot. SCF incomplete : -0.107612E-06 0.115620E-06 -0.531381E-06 + Pulay + GGA : 0.289372E-01 -0.102943E-01 -0.180359E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.272110E-03 0.522382E-03 -0.721026E-03 + atom # 110 + Hellmann-Feynman : -0.185359E+00 -0.370693E+00 -0.145755E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190718E-02 -0.751736E-03 0.446228E-02 + Hartree pot. SCF incomplete : 0.460035E-06 0.182803E-06 0.183873E-06 + Pulay + GGA : 0.189096E+00 0.377228E+00 0.146526E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.182980E-02 0.578362E-02 0.815886E-01 + atom # 111 + Hellmann-Feynman : 0.745359E-01 0.278229E+00 0.241082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116920E-03 0.173266E-03 0.205506E-02 + Hartree pot. SCF incomplete : -0.250617E-06 -0.166056E-06 0.229565E-05 + Pulay + GGA : -0.745997E-01 -0.278149E+00 -0.248951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.180889E-03 0.253145E-03 -0.581188E-02 + atom # 112 + Hellmann-Feynman : -0.147732E+00 -0.196221E+00 -0.198668E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194579E-02 0.341464E-03 -0.843052E-02 + Hartree pot. SCF incomplete : -0.524866E-06 0.103879E-06 0.377140E-06 + Pulay + GGA : 0.149694E+00 0.196173E+00 0.204989E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.151537E-04 0.293381E-03 0.547772E-01 + atom # 113 + Hellmann-Feynman : -0.541872E-05 0.184142E+00 0.187134E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267485E-07 -0.305251E-03 0.539059E-02 + Hartree pot. SCF incomplete : 0.198201E-06 0.291247E-06 -0.137793E-05 + Pulay + GGA : 0.486938E-05 -0.177834E+00 -0.188136E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.377893E-06 0.600277E-02 -0.462350E-02 + atom # 114 + Hellmann-Feynman : 0.255368E-01 0.133696E+00 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420442E-04 -0.761881E-03 -0.199450E-02 + Hartree pot. SCF incomplete : 0.262623E-06 0.890159E-06 0.256971E-05 + Pulay + GGA : -0.237125E-01 -0.128503E+00 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.178253E-02 0.443143E-02 -0.677980E-01 + atom # 115 + Hellmann-Feynman : 0.398329E-05 0.191952E-01 -0.150117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162694E-07 -0.150001E-04 -0.851787E-04 + Hartree pot. SCF incomplete : -0.115259E-05 0.488017E-06 -0.784584E-06 + Pulay + GGA : -0.373688E-05 -0.191882E-01 0.150201E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.889904E-06 -0.744781E-05 -0.279964E-05 + atom # 116 + Hellmann-Feynman : -0.340468E-04 0.142646E+00 -0.207810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433611E-08 0.605185E-06 -0.155041E-02 + Hartree pot. SCF incomplete : 0.274838E-06 0.641455E-08 0.110593E-05 + Pulay + GGA : 0.317698E-04 -0.138327E+00 0.176204E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.199780E-05 0.432006E-02 -0.331553E-01 + atom # 117 + Hellmann-Feynman : 0.418264E-02 0.653308E-01 -0.668787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.910341E-06 -0.137772E-05 0.250507E-05 + Hartree pot. SCF incomplete : -0.702019E-06 0.257271E-06 -0.799468E-06 + Pulay + GGA : -0.547120E-02 -0.639621E-01 0.626760E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.128835E-02 0.136760E-02 -0.420258E-01 + atom # 118 + Hellmann-Feynman : -0.122243E-04 0.753676E-01 0.567042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232660E-07 -0.102175E-04 0.950375E-04 + Hartree pot. SCF incomplete : -0.645968E-06 0.552623E-06 -0.214050E-06 + Pulay + GGA : 0.129706E-04 -0.749879E-01 -0.566365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.770985E-07 0.370093E-03 0.771764E-03 + atom # 119 + Hellmann-Feynman : -0.887514E-05 -0.205699E-02 0.451997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426547E-08 -0.315003E-05 0.199896E-03 + Hartree pot. SCF incomplete : 0.108992E-05 -0.343523E-06 0.236405E-06 + Pulay + GGA : 0.667842E-05 0.213717E-02 -0.451338E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.111107E-05 0.766842E-04 0.858787E-03 + atom # 120 + Hellmann-Feynman : 0.503813E-01 0.339993E-01 -0.453382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433658E-05 -0.349185E-05 -0.123127E-03 + Hartree pot. SCF incomplete : 0.595461E-06 -0.682217E-06 -0.130887E-05 + Pulay + GGA : -0.502847E-01 -0.338402E-01 0.453826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.101515E-03 0.154932E-03 0.319683E-03 + atom # 121 + Hellmann-Feynman : 0.126232E-04 -0.111305E+00 0.701923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191580E-07 -0.486520E-04 0.326951E-03 + Hartree pot. SCF incomplete : -0.163536E-06 0.398546E-06 -0.130653E-06 + Pulay + GGA : -0.128606E-04 0.112068E+00 -0.703240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.381769E-06 0.713978E-03 -0.989968E-03 + atom # 122 + Hellmann-Feynman : -0.133250E-04 0.194312E-01 -0.502514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229170E-07 -0.122341E-04 -0.252160E-03 + Hartree pot. SCF incomplete : 0.300060E-06 -0.735354E-08 -0.585929E-06 + Pulay + GGA : 0.115286E-04 -0.185338E-01 0.502181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.147344E-05 0.885068E-03 -0.585268E-03 + atom # 123 + Hellmann-Feynman : 0.104886E+00 0.464727E-01 0.149934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188509E-04 0.398659E-05 -0.130373E-03 + Hartree pot. SCF incomplete : 0.778102E-07 0.400966E-07 -0.442620E-06 + Pulay + GGA : -0.104631E+00 -0.454549E-01 -0.150319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.274348E-03 0.102176E-02 -0.516116E-03 + atom # 124 + Hellmann-Feynman : -0.418683E-04 -0.362162E-01 -0.141295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.658292E-06 -0.371350E-06 0.668311E-02 + Hartree pot. SCF incomplete : -0.149737E-08 0.822467E-06 0.124739E-05 + Pulay + GGA : 0.207909E-04 0.355500E-01 0.142109E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.217372E-04 -0.665694E-03 0.880145E-01 + atom # 125 + Hellmann-Feynman : 0.188021E-04 -0.108045E+00 0.361666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121167E-06 -0.117973E-03 0.208254E-02 + Hartree pot. SCF incomplete : -0.226022E-06 -0.317051E-07 0.130159E-05 + Pulay + GGA : -0.194940E-04 0.108040E+00 -0.367068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : -0.103905E-05 -0.123626E-03 -0.331888E-02 + atom # 126 + Hellmann-Feynman : -0.268355E-01 -0.940479E-01 -0.211091E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977327E-03 0.856674E-03 -0.696543E-02 + Hartree pot. SCF incomplete : 0.381067E-06 0.259197E-06 0.546669E-07 + Pulay + GGA : 0.275893E-01 0.929797E-01 0.217546E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.223182E-03 -0.211250E-03 0.575788E-01 + atom # 127 + Hellmann-Feynman : 0.224366E-01 0.131315E-01 0.192683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.928714E-05 -0.136458E-04 0.553745E-02 + Hartree pot. SCF incomplete : -0.452019E-06 -0.270727E-06 -0.128273E-05 + Pulay + GGA : -0.215960E-01 -0.126480E-01 -0.193344E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.849390E-03 0.469541E-03 -0.107111E-02 + atom # 128 + Hellmann-Feynman : 0.202693E-04 0.243794E+00 0.141854E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168398E-07 -0.225162E-03 -0.351836E-02 + Hartree pot. SCF incomplete : 0.964266E-07 -0.729667E-06 0.194039E-05 + Pulay + GGA : -0.201237E-04 -0.236087E+00 -0.142554E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.225154E-06 0.748169E-02 -0.735128E-01 + atom # 129 + Hellmann-Feynman : -0.175188E+00 -0.101171E+00 -0.148559E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291814E-04 -0.160931E-04 -0.765780E-04 + Hartree pot. SCF incomplete : 0.498978E-06 0.299596E-06 0.203973E-06 + Pulay + GGA : 0.175140E+00 0.101144E+00 0.148661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.763551E-04 -0.431257E-04 0.263811E-04 + atom # 130 + Hellmann-Feynman : 0.483044E-01 0.517492E-01 -0.157756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378395E-05 0.424882E-05 -0.154483E-02 + Hartree pot. SCF incomplete : -0.302975E-07 -0.174096E-06 0.745799E-06 + Pulay + GGA : -0.460666E-01 -0.505977E-01 0.130861E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.223395E-02 0.115561E-02 -0.284395E-01 + atom # 131 + Hellmann-Feynman : 0.142339E-04 -0.340837E-01 -0.723686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468381E-08 0.912314E-06 -0.136205E-04 + Hartree pot. SCF incomplete : 0.179562E-06 -0.807402E-06 0.652296E-06 + Pulay + GGA : -0.139246E-04 0.344282E-01 0.683860E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.493582E-06 0.344663E-03 -0.398389E-01 + atom # 132 + Hellmann-Feynman : -0.781910E-01 -0.450645E-01 0.516724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108983E-04 -0.604504E-05 0.112928E-03 + Hartree pot. SCF incomplete : -0.302173E-06 -0.197148E-06 0.115263E-06 + Pulay + GGA : 0.781418E-01 0.450526E-01 -0.516377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.604052E-04 -0.182028E-04 0.460710E-03 + atom # 133 + Hellmann-Feynman : 0.600353E-02 0.443878E-02 0.461884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209481E-05 0.616019E-05 0.204909E-03 + Hartree pot. SCF incomplete : 0.530850E-07 0.758194E-07 -0.137836E-06 + Pulay + GGA : -0.602900E-02 -0.444516E-02 -0.461330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.233234E-04 -0.148882E-06 0.758245E-03 + atom # 134 + Hellmann-Feynman : 0.799351E-05 -0.118658E+00 -0.433713E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155163E-07 0.685491E-05 -0.115205E-03 + Hartree pot. SCF incomplete : -0.290605E-06 -0.296595E-06 -0.109600E-05 + Pulay + GGA : -0.907664E-05 0.118628E+00 0.433772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.135823E-05 -0.235839E-04 -0.570365E-04 + atom # 135 + Hellmann-Feynman : -0.172848E-01 -0.100152E-01 0.657693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147741E-04 -0.713020E-05 0.320011E-03 + Hartree pot. SCF incomplete : -0.421905E-06 -0.245611E-06 0.527873E-06 + Pulay + GGA : 0.174296E-01 0.101070E-01 -0.659314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.129607E-03 0.844264E-04 -0.130060E-02 + atom # 136 + Hellmann-Feynman : -0.769597E-01 0.605984E-01 -0.537287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250319E-05 0.140382E-04 -0.265513E-03 + Hartree pot. SCF incomplete : 0.265910E-06 -0.152394E-06 -0.982710E-06 + Pulay + GGA : 0.766810E-01 -0.602016E-01 0.537319E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.275896E-03 0.410629E-03 -0.234558E-03 + atom # 137 + Hellmann-Feynman : 0.240207E-04 -0.174446E+00 0.187904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130680E-07 -0.192877E-04 -0.144426E-03 + Hartree pot. SCF incomplete : 0.264118E-06 -0.468878E-06 -0.596772E-06 + Pulay + GGA : -0.226780E-04 0.174748E+00 -0.188659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.159375E-05 0.281787E-03 -0.900046E-03 + atom # 138 + Hellmann-Feynman : -0.100074E-01 -0.594567E-02 -0.143320E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102615E-03 0.100177E-03 0.552767E-02 + Hartree pot. SCF incomplete : -0.150969E-06 -0.992428E-07 0.164903E-05 + Pulay + GGA : 0.991645E-02 0.589393E-02 0.144153E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.114811E-04 0.483332E-04 0.888516E-01 + atom # 139 + Hellmann-Feynman : 0.379437E-01 -0.919580E-01 0.244388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514949E-04 -0.727442E-04 0.206860E-02 + Hartree pot. SCF incomplete : -0.107663E-06 -0.253918E-07 0.681024E-06 + Pulay + GGA : -0.380908E-01 0.923184E-01 -0.249540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : -0.957290E-04 0.287538E-03 -0.308237E-02 + atom # 140 + Hellmann-Feynman : 0.651734E-04 -0.539747E-01 -0.186070E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720538E-06 0.109236E-04 -0.647615E-02 + Hartree pot. SCF incomplete : -0.820054E-07 -0.226723E-06 -0.292403E-06 + Pulay + GGA : -0.247732E-04 0.539797E-01 0.192509E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.410388E-04 0.157007E-04 0.579154E-01 + atom # 141 + Hellmann-Feynman : 0.159330E+00 -0.918020E-01 0.187144E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248366E-03 0.124294E-03 0.539054E-02 + Hartree pot. SCF incomplete : 0.332297E-06 0.660496E-08 -0.134761E-05 + Pulay + GGA : -0.153864E+00 0.886473E-01 -0.188144E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.521791E-02 -0.303045E-02 -0.461791E-02 + atom # 142 + Hellmann-Feynman : 0.210751E+00 -0.121556E+00 0.141850E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159732E-03 0.508940E-04 -0.351929E-02 + Hartree pot. SCF incomplete : -0.557519E-06 0.432373E-06 0.192817E-05 + Pulay + GGA : -0.204087E+00 0.117699E+00 -0.142550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.650449E-02 -0.380593E-02 -0.735301E-01 + atom # 143 + Hellmann-Feynman : 0.167594E-01 -0.969850E-02 -0.150152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136170E-04 0.892753E-05 -0.851067E-04 + Hartree pot. SCF incomplete : -0.105501E-06 -0.122297E-05 -0.860287E-06 + Pulay + GGA : -0.167544E-01 0.969954E-02 0.150237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : -0.874647E-05 0.874420E-05 -0.120276E-05 + atom # 144 + Hellmann-Feynman : 0.690083E-01 0.160483E-01 -0.157789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166030E-05 -0.508497E-05 -0.154477E-02 + Hartree pot. SCF incomplete : -0.192406E-06 0.641038E-07 0.767238E-06 + Pulay + GGA : -0.668500E-01 -0.147443E-01 0.130892E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.215974E-02 0.129902E-02 -0.284406E-01 + atom # 145 + Hellmann-Feynman : -0.296721E-01 0.171493E-01 -0.723743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240942E-06 0.150267E-05 -0.134512E-04 + Hartree pot. SCF incomplete : -0.644968E-06 0.584003E-06 0.672682E-06 + Pulay + GGA : 0.299821E-01 -0.173444E-01 0.683916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.309204E-03 -0.192988E-03 -0.398394E-01 + atom # 146 + Hellmann-Feynman : 0.653830E-01 -0.376556E-01 0.567095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.846756E-05 0.472673E-05 0.955019E-04 + Hartree pot. SCF incomplete : 0.107236E-06 -0.869031E-06 -0.169323E-06 + Pulay + GGA : -0.650697E-01 0.374891E-01 -0.566412E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.304984E-03 -0.162593E-03 0.779064E-03 + atom # 147 + Hellmann-Feynman : 0.684234E-02 0.318054E-02 0.461941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.619324E-05 -0.849114E-06 0.204835E-03 + Hartree pot. SCF incomplete : 0.126028E-06 -0.664018E-08 -0.159142E-06 + Pulay + GGA : -0.686764E-02 -0.318619E-02 -0.461384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : -0.189861E-04 -0.650164E-05 0.761147E-03 + atom # 148 + Hellmann-Feynman : -0.102881E+00 0.594601E-01 -0.433759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614387E-05 -0.382057E-05 -0.114943E-03 + Hartree pot. SCF incomplete : -0.367905E-06 -0.133309E-06 -0.111659E-05 + Pulay + GGA : 0.102845E+00 -0.594240E-01 0.433822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.303390E-04 0.321675E-04 -0.524025E-04 + atom # 149 + Hellmann-Feynman : -0.963603E-01 0.556683E-01 0.702047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.445055E-04 0.254794E-04 0.325056E-03 + Hartree pot. SCF incomplete : 0.270101E-06 -0.357294E-06 -0.149636E-06 + Pulay + GGA : 0.970139E-01 -0.560384E-01 -0.703373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.609380E-03 -0.344895E-03 -0.100121E-02 + atom # 150 + Hellmann-Feynman : 0.139511E-01 -0.967335E-01 -0.537337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135912E-04 -0.536494E-05 -0.266330E-03 + Hartree pot. SCF incomplete : -0.399735E-08 0.305603E-06 -0.972662E-06 + Pulay + GGA : -0.137630E-01 0.963187E-01 0.537377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.201667E-03 -0.419785E-03 -0.227470E-03 + atom # 151 + Hellmann-Feynman : -0.151121E+00 0.874777E-01 0.187897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165180E-04 0.877726E-05 -0.144698E-03 + Hartree pot. SCF incomplete : -0.280884E-06 0.490501E-06 -0.611943E-06 + Pulay + GGA : 0.151371E+00 -0.876046E-01 -0.188654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.232899E-03 -0.117611E-03 -0.902817E-03 + atom # 152 + Hellmann-Feynman : -0.310807E-01 0.178476E-01 -0.141295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371832E-04 0.595389E-04 0.668090E-02 + Hartree pot. SCF incomplete : 0.711966E-06 -0.409115E-06 0.124797E-05 + Pulay + GGA : 0.304789E-01 -0.175232E-01 0.142109E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.638287E-03 0.383482E-03 0.880497E-01 + atom # 153 + Hellmann-Feynman : -0.606543E-01 0.787730E-01 0.244463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389491E-04 0.827141E-04 0.206837E-02 + Hartree pot. SCF incomplete : -0.864400E-07 -0.926872E-07 0.679238E-06 + Pulay + GGA : 0.608840E-01 -0.790703E-01 -0.249622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.190581E-03 -0.214726E-03 -0.309036E-02 + atom # 154 + Hellmann-Feynman : -0.465599E-01 0.267087E-01 -0.186077E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278956E-05 0.185030E-04 -0.647507E-02 + Hartree pot. SCF incomplete : -0.234306E-06 0.298886E-07 -0.286185E-06 + Pulay + GGA : 0.466445E-01 -0.267659E-01 0.192516E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : 0.816680E-04 -0.386393E-04 0.579088E-01 + atom # 155 + Hellmann-Feynman : 0.147498E+00 0.314490E-01 0.197701E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280468E-03 -0.760040E-04 0.489362E-02 + Hartree pot. SCF incomplete : -0.109796E-06 0.401560E-07 -0.114959E-05 + Pulay + GGA : -0.141105E+00 -0.303922E-01 -0.198628E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.611205E-02 0.980871E-03 -0.437826E-02 + atom # 156 + Hellmann-Feynman : 0.128503E+00 -0.448180E-01 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.645404E-03 0.282989E-03 -0.199555E-02 + Hartree pot. SCF incomplete : 0.902123E-06 -0.204646E-06 0.254278E-05 + Pulay + GGA : -0.123096E+00 0.437909E-01 -0.144315E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.476214E-02 -0.744253E-03 -0.678001E-01 + atom # 157 + Hellmann-Feynman : 0.175926E-01 0.737846E-01 -0.102358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116155E-04 -0.192927E-04 -0.974897E-04 + Hartree pot. SCF incomplete : 0.226548E-06 -0.971374E-06 -0.153259E-05 + Pulay + GGA : -0.175856E-01 -0.737682E-01 0.102515E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.187961E-04 -0.382334E-05 0.572252E-04 + atom # 158 + Hellmann-Feynman : 0.123411E+00 -0.713873E-01 -0.207856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394247E-06 -0.238509E-08 -0.155026E-02 + Hartree pot. SCF incomplete : 0.126163E-06 0.218901E-06 0.115424E-05 + Pulay + GGA : -0.119635E+00 0.691630E-01 0.176252E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.377659E-02 -0.222400E-02 -0.331531E-01 + atom # 159 + Hellmann-Feynman : 0.587294E-01 -0.290429E-01 -0.668805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168094E-05 0.347267E-05 0.282800E-05 + Hartree pot. SCF incomplete : -0.124444E-06 -0.745811E-06 -0.796594E-06 + Pulay + GGA : -0.581735E-01 0.272222E-01 0.626777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.554036E-03 -0.181799E-02 -0.420263E-01 + atom # 160 + Hellmann-Feynman : -0.253138E-01 0.846432E-01 0.497291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117400E-06 -0.629575E-05 0.111014E-03 + Hartree pot. SCF incomplete : -0.584786E-06 -0.686524E-06 0.972600E-06 + Pulay + GGA : 0.256878E-01 -0.846405E-01 -0.496731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.373575E-03 -0.424054E-05 0.671664E-03 + atom # 161 + Hellmann-Feynman : -0.182051E-02 0.101542E-02 0.452025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264914E-05 0.191594E-05 0.199848E-03 + Hartree pot. SCF incomplete : 0.275525E-06 0.109570E-05 0.196471E-06 + Pulay + GGA : 0.187832E-02 -0.104724E-02 -0.451362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.554412E-04 -0.288099E-04 0.863204E-03 + atom # 162 + Hellmann-Feynman : 0.548003E-01 0.266927E-01 -0.453454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.546179E-06 0.529890E-05 -0.122817E-03 + Hartree pot. SCF incomplete : -0.224339E-06 0.823786E-06 -0.131865E-05 + Pulay + GGA : -0.546232E-01 -0.266734E-01 0.453904E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.176315E-03 0.253912E-04 0.325527E-03 + atom # 163 + Hellmann-Feynman : -0.201661E-01 -0.940619E-01 0.785263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251733E-04 0.882335E-07 0.347363E-03 + Hartree pot. SCF incomplete : 0.249294E-07 0.180211E-06 -0.658783E-06 + Pulay + GGA : 0.211291E-01 0.935320E-01 -0.787817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.937813E-03 -0.529639E-03 -0.220770E-02 + atom # 164 + Hellmann-Feynman : 0.169361E-01 -0.978728E-02 -0.502503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102119E-04 0.543608E-05 -0.252160E-03 + Hartree pot. SCF incomplete : 0.120732E-06 0.258503E-06 -0.587451E-06 + Pulay + GGA : -0.161647E-01 0.935264E-02 0.502173E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.761378E-03 -0.428944E-03 -0.582561E-03 + atom # 165 + Hellmann-Feynman : 0.929956E-01 0.676018E-01 0.149894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120365E-04 0.134995E-04 -0.131740E-03 + Hartree pot. SCF incomplete : 0.636291E-07 0.266421E-07 -0.475221E-06 + Pulay + GGA : -0.919915E-01 -0.678739E-01 -0.150291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.101615E-02 -0.258578E-03 -0.529924E-03 + atom # 166 + Hellmann-Feynman : -0.413400E+00 0.248907E-01 -0.145743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158826E-02 -0.124361E-02 0.445116E-02 + Hartree pot. SCF incomplete : 0.387397E-06 0.314434E-06 0.180332E-06 + Pulay + GGA : 0.420732E+00 -0.248468E-01 0.146516E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.574399E-02 -0.119940E-02 0.817319E-01 + atom # 167 + Hellmann-Feynman : -0.935343E-01 0.539336E-01 0.361799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101739E-03 0.584022E-04 0.207813E-02 + Hartree pot. SCF incomplete : -0.151579E-06 -0.178778E-06 0.131347E-05 + Pulay + GGA : 0.934951E-01 -0.539058E-01 -0.367209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.141142E-03 0.860309E-04 -0.333037E-02 + atom # 168 + Hellmann-Feynman : -0.946767E-01 0.235761E-01 -0.211079E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240803E-03 -0.124534E-02 -0.696065E-02 + Hartree pot. SCF incomplete : 0.404133E-06 0.208841E-06 0.645522E-07 + Pulay + GGA : 0.941806E-01 -0.224435E-01 0.217531E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.254845E-03 -0.112474E-03 0.575561E-01 + atom # 169 + Hellmann-Feynman : 0.815266E-01 -0.179451E-01 0.190712E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292676E-03 -0.258072E-03 0.523750E-02 + Hartree pot. SCF incomplete : 0.556216E-06 -0.318404E-07 -0.606834E-06 + Pulay + GGA : -0.777319E-01 0.182056E-01 -0.191724E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.350250E-02 0.245541E-05 -0.488475E-02 + atom # 170 + Hellmann-Feynman : 0.163123E+00 0.352898E-02 0.142120E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355666E-03 -0.779877E-04 -0.275070E-02 + Hartree pot. SCF incomplete : -0.423923E-06 0.105515E-06 0.226160E-05 + Pulay + GGA : -0.157667E+00 -0.279078E-02 -0.142833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.510012E-02 0.660317E-03 -0.740827E-01 + atom # 171 + Hellmann-Feynman : 0.212279E-02 -0.634746E-01 -0.195011E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104111E-05 0.143952E-04 -0.100309E-03 + Hartree pot. SCF incomplete : -0.128954E-05 -0.810854E-06 -0.294144E-05 + Pulay + GGA : -0.212293E-02 0.634807E-01 0.195152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : -0.246861E-05 0.197321E-04 0.380925E-04 + atom # 172 + Hellmann-Feynman : 0.559259E-01 -0.287195E-02 -0.208197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245753E-04 0.163924E-04 -0.153401E-02 + Hartree pot. SCF incomplete : -0.542255E-07 0.536467E-06 0.119480E-05 + Pulay + GGA : -0.541978E-01 0.333588E-02 0.177789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.175259E-02 0.480860E-03 -0.319410E-01 + atom # 173 + Hellmann-Feynman : 0.325064E-03 -0.321849E-01 -0.636742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227911E-05 0.243670E-05 -0.122250E-05 + Hartree pot. SCF incomplete : -0.464745E-06 -0.902797E-06 -0.126199E-06 + Pulay + GGA : -0.474047E-03 0.307754E-01 0.597853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.147168E-03 -0.140796E-02 -0.388904E-01 + atom # 174 + Hellmann-Feynman : 0.653211E-02 -0.490681E-01 0.436364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.626473E-05 0.563626E-05 0.119305E-03 + Hartree pot. SCF incomplete : -0.580325E-06 0.192825E-05 -0.885693E-06 + Pulay + GGA : -0.623607E-02 0.491936E-01 -0.435128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.289197E-03 0.133095E-03 0.135411E-02 + atom # 175 + Hellmann-Feynman : -0.121046E-01 -0.964760E-02 0.451245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114742E-04 0.119393E-04 0.171943E-03 + Hartree pot. SCF incomplete : -0.157666E-05 -0.226215E-05 -0.934210E-06 + Pulay + GGA : 0.121639E-01 0.963945E-02 -0.450680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.462360E-04 0.152447E-05 0.735903E-03 + atom # 176 + Hellmann-Feynman : -0.557241E-01 -0.304766E-01 -0.416068E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142555E-05 -0.227619E-05 -0.121745E-03 + Hartree pot. SCF incomplete : 0.282681E-06 -0.936391E-06 0.196263E-05 + Pulay + GGA : 0.558182E-01 0.306083E-01 0.416571E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.930137E-04 0.128518E-03 0.382751E-03 + atom # 177 + Hellmann-Feynman : -0.740633E-01 -0.111946E-01 0.760014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240514E-04 -0.135033E-04 0.237299E-03 + Hartree pot. SCF incomplete : 0.116842E-06 -0.155986E-06 -0.955070E-06 + Pulay + GGA : 0.740274E-01 0.111693E-01 -0.760051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : -0.117726E-04 -0.389961E-04 0.199549E-03 + atom # 178 + Hellmann-Feynman : 0.540367E-01 -0.215173E-01 -0.489164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.992492E-05 -0.128871E-05 -0.229684E-03 + Hartree pot. SCF incomplete : 0.753449E-07 0.103716E-05 -0.125150E-05 + Pulay + GGA : -0.535310E-01 0.215401E-01 0.489655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.495913E-03 0.225227E-04 0.259895E-03 + atom # 179 + Hellmann-Feynman : -0.252587E-01 -0.154375E-01 0.218193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678417E-05 -0.202573E-04 -0.160736E-03 + Hartree pot. SCF incomplete : -0.238558E-06 -0.125017E-06 -0.425485E-06 + Pulay + GGA : 0.253790E-01 0.156557E-01 -0.216876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.126882E-03 0.197734E-03 0.115583E-02 + atom # 180 + Hellmann-Feynman : -0.119145E+00 -0.616032E-01 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161622E-03 -0.159578E-02 0.911175E-02 + Hartree pot. SCF incomplete : 0.587253E-06 -0.375211E-06 0.130804E-05 + Pulay + GGA : 0.119310E+00 0.626889E-01 0.142958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.415214E-05 -0.510421E-03 0.876909E-01 + atom # 181 + Hellmann-Feynman : -0.202055E+00 0.800962E-02 0.266739E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201049E-04 0.126440E-04 0.184486E-02 + Hartree pot. SCF incomplete : -0.263166E-07 -0.229359E-07 0.143002E-05 + Pulay + GGA : 0.202070E+00 -0.829414E-02 -0.271559E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : 0.350817E-04 -0.271897E-03 -0.297355E-02 + atom # 182 + Hellmann-Feynman : 0.246479E-01 -0.123490E-01 -0.189590E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126792E-03 -0.875781E-03 -0.662568E-02 + Hartree pot. SCF incomplete : -0.605536E-06 0.290835E-07 -0.175564E-06 + Pulay + GGA : -0.248846E-01 0.131938E-01 0.196200E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.364095E-03 -0.309107E-04 0.594756E-01 + atom # 183 + Hellmann-Feynman : 0.251106E-01 0.797790E-01 0.190715E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353746E-03 -0.152729E-03 0.523710E-02 + Hartree pot. SCF incomplete : 0.235074E-06 0.509933E-06 -0.614546E-06 + Pulay + GGA : -0.229879E-01 -0.766219E-01 -0.191727E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.176918E-02 0.300484E-02 -0.488556E-02 + atom # 184 + Hellmann-Feynman : 0.812678E-01 0.469819E-01 0.144385E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429741E-03 -0.288478E-03 -0.229152E-02 + Hartree pot. SCF incomplete : 0.167185E-06 0.105713E-06 0.277604E-05 + Pulay + GGA : -0.772553E-01 -0.446635E-01 -0.145001E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.358292E-02 0.203005E-02 -0.638114E-01 + atom # 185 + Hellmann-Feynman : -0.539566E-01 0.335756E-01 -0.195140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111395E-04 -0.690536E-05 -0.100281E-03 + Hartree pot. SCF incomplete : -0.128484E-05 -0.646402E-06 -0.282553E-05 + Pulay + GGA : 0.539617E-01 -0.335765E-01 0.195280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.149694E-04 -0.838902E-05 0.369245E-04 + atom # 186 + Hellmann-Feynman : 0.122889E-01 0.698786E-02 -0.159307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265674E-04 0.154962E-04 -0.153906E-02 + Hartree pot. SCF incomplete : 0.449366E-06 0.259628E-06 0.569548E-06 + Pulay + GGA : -0.117760E-01 -0.673713E-02 0.131957E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.539848E-03 0.266489E-03 -0.288888E-01 + atom # 187 + Hellmann-Feynman : -0.310423E-01 -0.179757E-01 -0.646665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.783655E-05 -0.320458E-05 0.183310E-05 + Hartree pot. SCF incomplete : 0.525962E-06 0.270672E-06 -0.764310E-06 + Pulay + GGA : 0.302340E-01 0.174902E-01 0.603831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.815567E-03 -0.488484E-03 -0.428326E-01 + atom # 188 + Hellmann-Feynman : -0.392005E-01 0.302680E-01 0.436346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175186E-05 -0.864249E-05 0.119628E-03 + Hartree pot. SCF incomplete : 0.136580E-05 -0.145754E-05 -0.856595E-06 + Pulay + GGA : 0.394581E-01 -0.300669E-01 -0.435116E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.260713E-03 0.191039E-03 0.134903E-02 + atom # 189 + Hellmann-Feynman : -0.315334E-01 -0.182613E-01 0.513537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116657E-04 -0.667578E-05 0.194575E-03 + Hartree pot. SCF incomplete : -0.554854E-05 -0.292349E-05 0.130554E-05 + Pulay + GGA : 0.316121E-01 0.183104E-01 -0.512840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.614651E-04 0.394752E-04 0.892812E-03 + atom # 190 + Hellmann-Feynman : 0.995420E-02 0.558385E-02 -0.391951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156292E-04 -0.933971E-05 -0.110632E-03 + Hartree pot. SCF incomplete : -0.292747E-05 -0.154751E-05 0.548840E-05 + Pulay + GGA : -0.976108E-02 -0.546627E-02 0.392594E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.174567E-03 0.106693E-03 0.538334E-03 + atom # 191 + Hellmann-Feynman : -0.467181E-01 -0.585686E-01 0.759993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.556266E-06 0.283883E-04 0.237837E-03 + Hartree pot. SCF incomplete : -0.871106E-07 0.194679E-06 -0.949508E-06 + Pulay + GGA : 0.466616E-01 0.585497E-01 -0.760034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.570885E-04 0.967120E-05 0.195935E-03 + atom # 192 + Hellmann-Feynman : 0.101836E-01 0.578443E-02 -0.507178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.976636E-05 0.486311E-05 -0.226807E-03 + Hartree pot. SCF incomplete : 0.200995E-07 0.391239E-07 0.400531E-06 + Pulay + GGA : -0.983734E-02 -0.558388E-02 0.507728E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.356016E-03 0.205452E-03 0.324545E-03 + atom # 193 + Hellmann-Feynman : -0.363572E-01 -0.210341E-01 0.135161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649295E-05 -0.416116E-05 -0.196711E-03 + Hartree pot. SCF incomplete : -0.930889E-07 -0.463709E-07 -0.474476E-06 + Pulay + GGA : 0.363689E-01 0.210412E-01 -0.133816E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : 0.507721E-05 0.281546E-05 0.114854E-02 + atom # 194 + Hellmann-Feynman : -0.113068E+00 -0.726096E-01 -0.142169E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149849E-02 0.718350E-03 0.910975E-02 + Hartree pot. SCF incomplete : -0.327436E-07 0.694966E-06 0.130844E-05 + Pulay + GGA : 0.114095E+00 0.722806E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : -0.470829E-03 0.389987E-03 0.876405E-01 + atom # 195 + Hellmann-Feynman : -0.156344E+00 -0.904527E-01 0.212242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256855E-03 0.147985E-03 0.174089E-02 + Hartree pot. SCF incomplete : -0.165224E-06 -0.961151E-07 0.165958E-05 + Pulay + GGA : 0.155700E+00 0.900975E-01 -0.217406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.387938E-03 -0.207336E-03 -0.342154E-02 + atom # 196 + Hellmann-Feynman : -0.403022E-01 -0.237241E-01 -0.184048E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117947E-02 -0.658941E-03 -0.747385E-02 + Hartree pot. SCF incomplete : 0.275997E-06 0.169304E-06 0.772939E-07 + Pulay + GGA : 0.407032E-01 0.239104E-01 0.190738E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.778164E-03 -0.472470E-03 0.594263E-01 + atom # 197 + Hellmann-Feynman : 0.324152E-03 0.178755E-01 0.191464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223228E-03 -0.425652E-04 0.533410E-02 + Hartree pot. SCF incomplete : -0.479345E-06 0.571297E-07 -0.852796E-06 + Pulay + GGA : 0.859872E-04 -0.177740E-01 -0.192330E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.186432E-03 0.589545E-04 -0.333133E-02 + atom # 198 + Hellmann-Feynman : 0.845545E-01 0.139626E+00 0.142115E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209832E-03 -0.330793E-03 -0.275067E-02 + Hartree pot. SCF incomplete : -0.154492E-06 -0.419433E-06 0.226959E-05 + Pulay + GGA : -0.811878E-01 -0.135269E+00 -0.142829E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.315667E-02 0.402569E-02 -0.741002E-01 + atom # 199 + Hellmann-Feynman : -0.587053E-01 -0.217852E-01 -0.141599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.770155E-05 0.475749E-05 -0.784693E-04 + Hartree pot. SCF incomplete : -0.186986E-05 0.155590E-05 -0.183232E-05 + Pulay + GGA : 0.586696E-01 0.218009E-01 0.141677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.451960E-04 0.219846E-04 -0.262264E-05 + atom # 200 + Hellmann-Feynman : 0.254509E-01 0.499733E-01 -0.208014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262553E-04 0.132767E-04 -0.153418E-02 + Hartree pot. SCF incomplete : 0.455065E-06 -0.302907E-06 0.114991E-05 + Pulay + GGA : -0.241511E-01 -0.487697E-01 0.177608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.132652E-02 0.121655E-02 -0.319384E-01 + atom # 201 + Hellmann-Feynman : -0.276867E-01 0.163861E-01 -0.636677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221268E-05 0.252733E-05 -0.133886E-05 + Hartree pot. SCF incomplete : -0.961121E-06 0.681337E-07 -0.196041E-06 + Pulay + GGA : 0.264056E-01 -0.158350E-01 0.597790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.127992E-02 0.553724E-03 -0.388891E-01 + atom # 202 + Hellmann-Feynman : -0.297340E-01 0.205594E-01 0.537784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240725E-05 0.187666E-04 0.873555E-04 + Hartree pot. SCF incomplete : 0.800945E-06 -0.704743E-06 -0.104260E-05 + Pulay + GGA : 0.300457E-01 -0.204222E-01 -0.536722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.314916E-03 0.155293E-03 0.114835E-02 + atom # 203 + Hellmann-Feynman : -0.144318E-01 -0.559997E-02 0.451176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406690E-05 -0.155712E-04 0.171437E-03 + Hartree pot. SCF incomplete : -0.280917E-05 -0.292897E-06 -0.868499E-06 + Pulay + GGA : 0.144516E-01 0.566374E-02 -0.450613E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.210455E-04 0.479022E-04 0.733078E-03 + atom # 204 + Hellmann-Feynman : -0.541787E-01 -0.329059E-01 -0.415930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267483E-05 -0.536707E-06 -0.121777E-03 + Hartree pot. SCF incomplete : -0.569167E-06 0.693876E-06 0.191993E-05 + Pulay + GGA : 0.543353E-01 0.329319E-01 0.416433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.153333E-03 0.260900E-04 0.383132E-03 + atom # 205 + Hellmann-Feynman : -0.675745E-01 -0.102275E+00 0.595924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104468E-04 0.122475E-05 0.260344E-03 + Hartree pot. SCF incomplete : -0.179988E-06 -0.265629E-06 -0.322758E-06 + Pulay + GGA : 0.678318E-01 0.102598E+00 -0.596191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : 0.246617E-03 0.323261E-03 -0.750052E-05 + atom # 206 + Hellmann-Feynman : 0.836920E-02 0.574367E-01 -0.489196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525934E-05 -0.924453E-05 -0.229548E-03 + Hartree pot. SCF incomplete : 0.955741E-06 -0.431664E-06 -0.128209E-05 + Pulay + GGA : -0.810279E-02 -0.569970E-01 0.489689E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.262102E-03 0.430062E-03 0.261542E-03 + atom # 207 + Hellmann-Feynman : -0.260437E-01 -0.139781E-01 0.218209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141834E-04 0.146475E-04 -0.160213E-03 + Hartree pot. SCF incomplete : -0.233082E-06 -0.143721E-06 -0.430229E-06 + Pulay + GGA : 0.262795E-01 0.139945E-01 -0.216898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.221332E-03 0.309184E-04 0.115020E-02 + atom # 208 + Hellmann-Feynman : -0.240767E-01 -0.106350E+00 -0.141812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477718E-04 -0.406674E-04 0.638999E-02 + Hartree pot. SCF incomplete : -0.717654E-06 0.163301E-07 0.156346E-05 + Pulay + GGA : 0.233184E-01 0.105954E+00 0.142635E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.711250E-03 -0.436706E-03 0.886549E-01 + atom # 209 + Hellmann-Feynman : -0.941365E-01 -0.179054E+00 0.266527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197367E-04 0.105933E-04 0.184249E-02 + Hartree pot. SCF incomplete : -0.406964E-07 -0.217630E-09 0.142659E-05 + Pulay + GGA : 0.938661E-01 0.179230E+00 -0.271327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.250782E-03 0.186214E-03 -0.295631E-02 + atom # 210 + Hellmann-Feynman : 0.178863E-02 0.271583E-01 -0.189571E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840571E-03 0.349600E-03 -0.663239E-02 + Hartree pot. SCF incomplete : -0.273367E-06 -0.536540E-06 -0.193412E-06 + Pulay + GGA : -0.114888E-02 -0.278476E-01 0.196186E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.201093E-03 -0.340291E-03 0.595121E-01 + atom # 211 + Hellmann-Feynman : -0.224352E-01 0.131580E-01 0.192683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.936308E-05 -0.136163E-04 0.553750E-02 + Hartree pot. SCF incomplete : 0.674609E-06 -0.412733E-06 -0.108121E-05 + Pulay + GGA : 0.215954E-01 -0.126731E-01 -0.193344E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.848427E-03 0.470837E-03 -0.107123E-02 + atom # 212 + Hellmann-Feynman : -0.444901E-01 0.258179E-01 0.142751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201453E-03 -0.157145E-03 -0.300533E-02 + Hartree pot. SCF incomplete : -0.952826E-06 0.693573E-06 0.214892E-05 + Pulay + GGA : 0.429174E-01 -0.249114E-01 -0.143426E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.137219E-02 0.750113E-03 -0.705086E-01 + atom # 213 + Hellmann-Feynman : 0.175189E+00 -0.101217E+00 -0.148574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291864E-04 -0.161101E-04 -0.766226E-04 + Hartree pot. SCF incomplete : -0.108860E-05 0.130083E-05 -0.857041E-06 + Pulay + GGA : -0.175140E+00 0.101190E+00 0.148682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.772379E-04 -0.421586E-04 0.308818E-04 + atom # 214 + Hellmann-Feynman : -0.483172E-01 0.517769E-01 -0.157749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.378362E-05 0.424542E-05 -0.154483E-02 + Hartree pot. SCF incomplete : 0.389664E-06 -0.248442E-06 0.126527E-05 + Pulay + GGA : 0.460775E-01 -0.506243E-01 0.130853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.223555E-02 0.115654E-02 -0.284396E-01 + atom # 215 + Hellmann-Feynman : -0.931805E-02 0.541481E-02 -0.759542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385661E-05 -0.107814E-05 0.170565E-04 + Hartree pot. SCF incomplete : -0.576341E-06 0.642466E-06 -0.708264E-06 + Pulay + GGA : 0.814506E-02 -0.475010E-02 0.715981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.116971E-02 0.664275E-03 -0.435439E-01 + atom # 216 + Hellmann-Feynman : 0.782106E-01 -0.450783E-01 0.516737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108759E-04 -0.606125E-05 0.112901E-03 + Hartree pot. SCF incomplete : -0.177142E-06 0.316846E-06 0.338356E-07 + Pulay + GGA : -0.781601E-01 0.450659E-01 -0.516389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.612110E-04 -0.181787E-04 0.460781E-03 + atom # 217 + Hellmann-Feynman : -0.598790E-02 0.444128E-02 0.461899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210354E-05 0.612704E-05 0.204934E-03 + Hartree pot. SCF incomplete : 0.503815E-06 -0.101905E-05 -0.664764E-06 + Pulay + GGA : 0.601261E-02 -0.444487E-02 -0.461345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.231102E-04 0.152742E-05 0.758127E-03 + atom # 218 + Hellmann-Feynman : -0.971559E-01 0.561534E-01 -0.466662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102320E-04 -0.592313E-05 -0.117897E-03 + Hartree pot. SCF incomplete : 0.118108E-05 -0.791644E-06 -0.981833E-06 + Pulay + GGA : 0.971980E-01 -0.561650E-01 0.466917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.535039E-04 -0.182572E-04 0.136182E-03 + atom # 219 + Hellmann-Feynman : 0.172602E-01 -0.100201E-01 0.657712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147413E-04 -0.715187E-05 0.319982E-03 + Hartree pot. SCF incomplete : 0.132699E-06 -0.124779E-06 0.306880E-06 + Pulay + GGA : -0.174019E-01 0.101136E-01 -0.659334E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.126797E-03 0.862524E-04 -0.130161E-02 + atom # 220 + Hellmann-Feynman : 0.769544E-01 0.606110E-01 -0.537281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247188E-05 0.140281E-04 -0.265505E-03 + Hartree pot. SCF incomplete : 0.485655E-06 -0.347878E-06 -0.158975E-05 + Pulay + GGA : -0.766769E-01 -0.602137E-01 0.537315E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.275498E-03 0.410956E-03 -0.233775E-03 + atom # 221 + Hellmann-Feynman : -0.329316E-01 0.190884E-01 0.177521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299214E-05 0.429901E-06 -0.149652E-03 + Hartree pot. SCF incomplete : -0.322834E-07 -0.261714E-06 -0.563460E-06 + Pulay + GGA : 0.331170E-01 -0.191700E-01 -0.177023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : 0.182383E-03 -0.814939E-04 0.347594E-03 + atom # 222 + Hellmann-Feynman : 0.988345E-02 -0.594597E-02 -0.143321E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103612E-03 0.999084E-04 0.552745E-02 + Hartree pot. SCF incomplete : 0.174976E-06 -0.100570E-06 0.179142E-05 + Pulay + GGA : -0.983246E-02 0.589217E-02 0.144154E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.524555E-04 0.460116E-04 0.888346E-01 + atom # 223 + Hellmann-Feynman : -0.378990E-01 -0.919386E-01 0.244362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517091E-04 -0.726402E-04 0.206854E-02 + Hartree pot. SCF incomplete : -0.324647E-06 0.184702E-07 0.923915E-06 + Pulay + GGA : 0.380450E-01 0.922982E-01 -0.249512E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : 0.939634E-04 0.286933E-03 -0.308026E-02 + atom # 224 + Hellmann-Feynman : 0.418377E-01 -0.243427E-01 -0.174953E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572955E-03 0.342245E-03 -0.663171E-02 + Hartree pot. SCF incomplete : -0.266134E-06 0.149036E-06 -0.958631E-07 + Pulay + GGA : -0.410505E-01 0.238738E-01 0.181497E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.213920E-03 -0.126515E-03 0.588057E-01 + atom # 225 + Hellmann-Feynman : 0.237717E-04 -0.257961E-01 0.192689E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121532E-07 -0.298729E-04 0.553784E-02 + Hartree pot. SCF incomplete : -0.309161E-08 0.773742E-06 -0.106662E-05 + Pulay + GGA : -0.224738E-04 0.248219E-01 -0.193349E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.128270E-05 -0.100331E-02 -0.106432E-02 + atom # 226 + Hellmann-Feynman : -0.210681E+00 -0.121539E+00 0.141850E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159686E-03 0.508866E-04 -0.351940E-02 + Hartree pot. SCF incomplete : 0.650186E-06 0.361931E-06 0.180957E-05 + Pulay + GGA : 0.204019E+00 0.117683E+00 -0.142550E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.650234E-02 -0.380505E-02 -0.735309E-01 + atom # 227 + Hellmann-Feynman : -0.365021E-04 0.202370E+00 -0.148634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.682976E-08 0.345545E-04 -0.763466E-04 + Hartree pot. SCF incomplete : 0.585493E-06 -0.153116E-05 -0.865297E-06 + Pulay + GGA : 0.354921E-04 -0.202310E+00 0.148740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : -0.417687E-06 0.933825E-04 0.287462E-04 + atom # 228 + Hellmann-Feynman : 0.102733E-04 -0.415929E-04 -0.313126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218806E-08 0.223683E-06 -0.151512E-02 + Hartree pot. SCF incomplete : 0.114854E-06 0.690344E-07 0.702590E-07 + Pulay + GGA : -0.964392E-05 -0.404301E-05 0.281568E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.746461E-06 -0.453432E-04 -0.330726E-01 + atom # 229 + Hellmann-Feynman : 0.296965E-01 0.171475E-01 -0.723740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223448E-06 0.148963E-05 -0.134444E-04 + Hartree pot. SCF incomplete : 0.914426E-06 0.539071E-06 0.135320E-05 + Pulay + GGA : -0.300053E-01 -0.173424E-01 0.683914E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.307680E-03 -0.192821E-03 -0.398382E-01 + atom # 230 + Hellmann-Feynman : -0.874516E-06 0.903091E-01 0.516885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103626E-07 0.117446E-04 0.112547E-03 + Hartree pot. SCF incomplete : 0.215924E-06 -0.337022E-06 0.618313E-07 + Pulay + GGA : 0.381843E-06 -0.902369E-01 -0.516532E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.287113E-06 0.836532E-04 0.465613E-03 + atom # 231 + Hellmann-Feynman : -0.411350E-05 0.440019E-04 0.502560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435607E-07 0.253180E-06 0.222440E-03 + Hartree pot. SCF incomplete : -0.320593E-06 -0.185366E-06 -0.447118E-07 + Pulay + GGA : 0.648052E-05 -0.344329E-04 -0.502156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.200287E-05 0.963684E-05 0.626987E-03 + atom # 232 + Hellmann-Feynman : 0.102880E+00 0.594520E-01 -0.433763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619008E-05 -0.381961E-05 -0.114931E-03 + Hartree pot. SCF incomplete : 0.138174E-07 -0.325791E-07 -0.739906E-06 + Pulay + GGA : -0.102840E+00 -0.594167E-01 0.433826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.337078E-04 0.314020E-04 -0.534451E-04 + atom # 233 + Hellmann-Feynman : -0.154013E-04 0.198947E-01 0.657830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199927E-07 0.184449E-04 0.319871E-03 + Hartree pot. SCF incomplete : -0.288626E-07 0.163761E-06 0.300565E-06 + Pulay + GGA : 0.161830E-04 -0.200432E-01 -0.659454E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.732827E-06 -0.129897E-03 -0.130412E-02 + atom # 234 + Hellmann-Feynman : -0.140440E-04 0.740634E-05 -0.581354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607297E-08 -0.813453E-06 -0.258302E-03 + Hartree pot. SCF incomplete : 0.202434E-06 0.116488E-06 -0.653590E-06 + Pulay + GGA : 0.141553E-04 0.930926E-05 0.580863E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.307647E-06 0.160186E-04 -0.749557E-03 + atom # 235 + Hellmann-Feynman : 0.151145E+00 0.874648E-01 0.187845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165114E-04 0.878488E-05 -0.144793E-03 + Hartree pot. SCF incomplete : 0.290372E-06 0.171719E-06 -0.881999E-06 + Pulay + GGA : -0.151392E+00 -0.875918E-01 -0.188600E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.230043E-03 -0.118022E-03 -0.901189E-03 + atom # 236 + Hellmann-Feynman : -0.625563E-04 0.114481E-01 -0.143319E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733313E-06 -0.787601E-04 0.552873E-02 + Hartree pot. SCF incomplete : 0.381607E-08 0.204408E-06 0.179835E-05 + Pulay + GGA : 0.403920E-04 -0.113848E-01 0.144152E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.228938E-04 -0.152772E-04 0.888598E-01 + atom # 237 + Hellmann-Feynman : 0.280938E-04 -0.512288E-04 0.201567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.817891E-07 0.164928E-05 0.194063E-02 + Hartree pot. SCF incomplete : -0.631127E-07 -0.526360E-07 0.128065E-05 + Pulay + GGA : -0.303642E-04 0.622895E-04 -0.207255E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : -0.241526E-05 0.126573E-04 -0.374564E-02 + atom # 238 + Hellmann-Feynman : 0.466988E-01 0.267125E-01 -0.186077E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414946E-05 0.184560E-04 -0.647536E-02 + Hartree pot. SCF incomplete : 0.216718E-06 0.117029E-06 -0.360674E-06 + Pulay + GGA : -0.467005E-01 -0.267688E-01 0.192517E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.270065E-05 -0.377619E-04 0.579231E-01 + atom # 239 + Hellmann-Feynman : 0.154737E-01 -0.835720E-02 0.191454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132370E-03 -0.199957E-03 0.533441E-02 + Hartree pot. SCF incomplete : -0.195096E-06 -0.444062E-06 -0.848064E-06 + Pulay + GGA : -0.151763E-01 0.866072E-02 -0.192321E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.164912E-03 0.103117E-03 -0.333029E-02 + atom # 240 + Hellmann-Feynman : 0.505781E-05 -0.513271E-01 0.142749E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203103E-07 0.191666E-03 -0.300561E-02 + Hartree pot. SCF incomplete : 0.131018E-06 -0.118027E-05 0.213161E-05 + Pulay + GGA : -0.516722E-05 0.495034E-01 -0.143425E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.128947E-08 -0.163327E-02 -0.705182E-01 + atom # 241 + Hellmann-Feynman : -0.482159E-01 -0.400535E-01 -0.141592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443529E-06 -0.786642E-05 -0.787333E-04 + Hartree pot. SCF incomplete : 0.492786E-06 -0.233132E-05 -0.186751E-05 + Pulay + GGA : 0.482112E-01 0.400183E-01 0.141672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : -0.463128E-05 -0.453689E-04 -0.621548E-06 + atom # 242 + Hellmann-Feynman : 0.205474E-01 -0.677816E-01 -0.157596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542596E-05 0.147856E-05 -0.154483E-02 + Hartree pot. SCF incomplete : -0.233664E-07 0.453119E-06 0.130769E-05 + Pulay + GGA : -0.206397E-01 0.652016E-01 0.130706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.868448E-04 -0.257801E-02 -0.284339E-01 + atom # 243 + Hellmann-Feynman : 0.134812E-04 -0.106043E-01 -0.759514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107063E-07 0.622305E-05 0.170645E-04 + Hartree pot. SCF incomplete : 0.253106E-06 -0.810895E-06 -0.631295E-06 + Pulay + GGA : -0.129999E-04 0.923886E-02 0.715955E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.723777E-06 -0.136006E-02 -0.435426E-01 + atom # 244 + Hellmann-Feynman : 0.280702E-02 -0.360314E-01 0.537854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175371E-04 -0.823254E-05 0.867517E-04 + Hartree pot. SCF incomplete : -0.230090E-06 0.107020E-05 -0.102838E-05 + Pulay + GGA : -0.255033E-02 0.362501E-01 -0.536784E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.273991E-03 0.211457E-03 0.115636E-02 + atom # 245 + Hellmann-Feynman : 0.662891E-03 -0.734237E-02 0.461967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420100E-05 -0.421872E-05 0.204853E-03 + Hartree pot. SCF incomplete : -0.612820E-06 0.955142E-06 -0.730005E-06 + Pulay + GGA : -0.661263E-03 0.738058E-02 -0.461410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.521631E-05 0.349415E-04 0.760754E-03 + atom # 246 + Hellmann-Feynman : 0.161787E-04 -0.112140E+00 -0.466704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234990E-07 0.116300E-04 -0.118175E-03 + Hartree pot. SCF incomplete : -0.119483E-06 0.139291E-05 -0.988407E-06 + Pulay + GGA : -0.176818E-04 0.112198E+00 0.466962E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.159910E-05 0.712723E-04 0.139491E-03 + atom # 247 + Hellmann-Feynman : -0.122499E+00 -0.740432E-02 0.596099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489614E-05 -0.807394E-05 0.260334E-03 + Hartree pot. SCF incomplete : -0.304090E-06 -0.159173E-07 -0.320978E-06 + Pulay + GGA : 0.122905E+00 0.749988E-02 -0.596367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.400334E-03 0.874697E-04 -0.739462E-05 + atom # 248 + Hellmann-Feynman : 0.907894E-01 0.364143E-01 -0.537328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112084E-04 -0.102418E-04 -0.266689E-03 + Hartree pot. SCF incomplete : -0.564755E-07 0.573077E-06 -0.152697E-05 + Pulay + GGA : -0.903209E-01 -0.363497E-01 0.537369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.479692E-03 0.550133E-04 -0.227550E-03 + atom # 249 + Hellmann-Feynman : 0.127742E-04 -0.380579E-01 0.177452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568299E-08 -0.348920E-05 -0.150405E-03 + Hartree pot. SCF incomplete : -0.229587E-06 0.967828E-07 -0.574726E-06 + Pulay + GGA : -0.121982E-04 0.382740E-01 -0.176959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.352127E-06 0.212678E-03 0.341959E-03 + atom # 250 + Hellmann-Feynman : -0.103916E+00 0.322694E-01 -0.141812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485755E-04 0.119450E-03 0.638876E-02 + Hartree pot. SCF incomplete : -0.342729E-06 -0.629848E-06 0.156355E-05 + Pulay + GGA : 0.103174E+00 -0.327054E-01 0.142635E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.790826E-03 -0.317169E-03 0.886953E-01 + atom # 251 + Hellmann-Feynman : -0.986584E-01 0.131940E-01 0.244407E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.913010E-04 -0.598749E-05 0.206841E-02 + Hartree pot. SCF incomplete : -0.139104E-06 -0.286605E-06 0.923715E-06 + Pulay + GGA : 0.990458E-01 -0.132242E-01 -0.249572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : 0.296002E-03 -0.365085E-04 -0.309607E-02 + atom # 252 + Hellmann-Feynman : 0.617037E-04 0.481282E-01 -0.174975E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874354E-06 -0.642475E-03 -0.662946E-02 + Hartree pot. SCF incomplete : -0.648383E-08 -0.306487E-06 -0.922281E-07 + Pulay + GGA : -0.205358E-04 -0.472713E-01 0.181515E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.420358E-04 0.214154E-03 0.587777E-01 + atom # 253 + Hellmann-Feynman : 0.126094E-05 -0.632566E-01 0.200588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131654E-07 -0.172750E-03 0.540759E-02 + Hartree pot. SCF incomplete : -0.770501E-07 0.683752E-06 -0.828290E-06 + Pulay + GGA : -0.202862E-05 0.610174E-01 -0.201129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.857901E-06 -0.241123E-02 -0.425458E-05 + atom # 254 + Hellmann-Feynman : -0.163084E+00 0.355201E-02 0.142119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355561E-03 -0.780277E-04 -0.275106E-02 + Hartree pot. SCF incomplete : 0.634751E-06 -0.520977E-07 0.209415E-05 + Pulay + GGA : 0.157628E+00 -0.281298E-02 -0.142833E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.509942E-02 0.660957E-03 -0.740826E-01 + atom # 255 + Hellmann-Feynman : -0.248505E-04 -0.603310E-01 -0.179262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.422246E-08 -0.454514E-05 -0.879897E-04 + Hartree pot. SCF incomplete : 0.450310E-06 -0.667923E-06 -0.325341E-05 + Pulay + GGA : 0.238252E-04 0.603519E-01 0.179377E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : -0.570777E-06 0.156950E-04 0.236599E-04 + atom # 256 + Hellmann-Feynman : -0.166430E-05 0.356166E-01 -0.193593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710702E-08 0.599583E-06 -0.151591E-02 + Hartree pot. SCF incomplete : -0.156689E-06 0.282592E-06 0.715003E-06 + Pulay + GGA : 0.153586E-05 -0.330684E-01 0.165826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.278019E-06 0.254906E-02 -0.292819E-01 + atom # 257 + Hellmann-Feynman : -0.303379E-03 -0.321888E-01 -0.636764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229510E-05 0.243183E-05 -0.123924E-05 + Hartree pot. SCF incomplete : -0.335103E-06 0.776615E-06 0.122803E-05 + Pulay + GGA : 0.451812E-03 0.307766E-01 0.597874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.145803E-03 -0.140899E-02 -0.388900E-01 + atom # 258 + Hellmann-Feynman : -0.197627E-05 -0.617841E-01 0.419921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244411E-07 -0.155202E-04 0.640889E-04 + Hartree pot. SCF incomplete : 0.800397E-06 -0.567348E-07 0.810456E-06 + Pulay + GGA : -0.314159E-06 0.619377E-01 -0.418367E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.146560E-05 0.138023E-03 0.161895E-02 + atom # 259 + Hellmann-Feynman : 0.540203E-05 0.270150E-01 0.460135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188481E-08 0.915429E-05 0.204450E-03 + Hartree pot. SCF incomplete : 0.165684E-05 -0.304637E-05 -0.379255E-06 + Pulay + GGA : -0.783039E-05 -0.269609E-01 -0.459596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : -0.773394E-06 0.602764E-04 0.742303E-03 + atom # 260 + Hellmann-Feynman : 0.557073E-01 -0.305081E-01 -0.416064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144618E-05 -0.229557E-05 -0.121737E-03 + Hartree pot. SCF incomplete : 0.196544E-05 -0.165585E-05 0.422156E-06 + Pulay + GGA : -0.558060E-01 0.306413E-01 0.416568E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.952421E-04 0.129201E-03 0.382827E-03 + atom # 261 + Hellmann-Feynman : -0.577995E-05 0.112318E-02 0.574406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267340E-07 -0.104102E-04 0.374968E-03 + Hartree pot. SCF incomplete : 0.148969E-07 -0.144704E-06 -0.860991E-06 + Pulay + GGA : 0.532528E-05 -0.811932E-03 -0.573900E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : -0.413037E-06 0.300689E-03 0.879525E-03 + atom # 262 + Hellmann-Feynman : 0.307029E-04 -0.508537E-01 -0.462132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299427E-07 -0.209690E-04 -0.292265E-03 + Hartree pot. SCF incomplete : -0.244387E-06 0.447409E-06 -0.604539E-06 + Pulay + GGA : -0.303724E-04 0.511622E-01 0.463461E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.116050E-06 0.287959E-03 0.103672E-02 + atom # 263 + Hellmann-Feynman : 0.252657E-01 -0.154498E-01 0.218212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675681E-05 -0.202424E-04 -0.160714E-03 + Hartree pot. SCF incomplete : 0.784144E-07 0.112039E-06 -0.533612E-06 + Pulay + GGA : -0.253842E-01 0.156673E-01 -0.216894E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.125152E-03 0.197359E-03 0.115610E-02 + atom # 264 + Hellmann-Feynman : -0.408847E-04 -0.139688E+00 -0.142312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263809E-06 -0.238383E-03 0.629735E-02 + Hartree pot. SCF incomplete : 0.652353E-07 0.528628E-06 0.179926E-05 + Pulay + GGA : -0.103523E-04 0.139653E+00 0.143143E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.509080E-04 -0.273360E-03 0.893897E-01 + atom # 265 + Hellmann-Feynman : 0.516650E-05 -0.305977E-01 0.194511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123811E-06 0.446883E-04 0.201014E-02 + Hartree pot. SCF incomplete : 0.174954E-06 -0.496119E-07 0.101857E-05 + Pulay + GGA : -0.488467E-05 0.309585E-01 -0.198330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.332973E-06 0.405412E-03 -0.180828E-02 + atom # 266 + Hellmann-Feynman : -0.245229E-01 -0.123632E-01 -0.189587E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128672E-03 -0.875727E-03 -0.662555E-02 + Hartree pot. SCF incomplete : 0.588367E-06 0.911491E-07 -0.143435E-06 + Pulay + GGA : 0.248347E-01 0.131986E-01 0.196197E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.441139E-03 -0.401727E-04 0.594753E-01 + atom # 267 + Hellmann-Feynman : -0.705721E-02 -0.398005E-02 0.181863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141893E-03 -0.100702E-03 0.545605E-02 + Hartree pot. SCF incomplete : -0.191514E-06 -0.106893E-06 -0.791483E-06 + Pulay + GGA : 0.809311E-02 0.457787E-02 -0.182830E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.893820E-03 0.497005E-03 -0.422046E-02 + atom # 268 + Hellmann-Feynman : 0.389665E-05 -0.305726E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.653546E-07 -0.273154E-03 -0.301314E-02 + Hartree pot. SCF incomplete : -0.105122E-07 -0.570322E-06 0.321057E-05 + Pulay + GGA : -0.407047E-05 0.302648E-01 -0.144767E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.249689E-06 -0.581557E-03 -0.652473E-01 + atom # 269 + Hellmann-Feynman : 0.270837E-02 0.157311E-02 -0.153809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288698E-05 0.231457E-05 -0.776644E-04 + Hartree pot. SCF incomplete : 0.305694E-05 0.171163E-05 -0.639041E-05 + Pulay + GGA : -0.274026E-02 -0.159105E-02 0.153883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : -0.259507E-04 -0.139144E-04 -0.100529E-04 + atom # 270 + Hellmann-Feynman : 0.439315E-01 -0.333693E-01 -0.239680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115258E-04 -0.162261E-04 -0.152362E-02 + Hartree pot. SCF incomplete : 0.614337E-08 0.121651E-06 0.459439E-06 + Pulay + GGA : -0.415668E-01 0.322824E-01 0.209441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.235323E-02 -0.110308E-02 -0.317617E-01 + atom # 271 + Hellmann-Feynman : 0.116723E-05 -0.598791E-01 -0.615532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148514E-07 0.459907E-05 -0.467092E-05 + Hartree pot. SCF incomplete : -0.702412E-06 0.905482E-06 0.986132E-06 + Pulay + GGA : -0.150758E-05 0.586146E-01 0.576851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.105761E-05 -0.125898E-02 -0.386849E-01 + atom # 272 + Hellmann-Feynman : -0.804816E-01 -0.463775E-01 0.436935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775938E-05 -0.483793E-05 0.746470E-04 + Hartree pot. SCF incomplete : -0.396098E-06 -0.169345E-06 0.104454E-05 + Pulay + GGA : 0.805309E-01 0.464134E-01 -0.435353E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.412218E-04 0.308677E-04 0.165796E-02 + atom # 273 + Hellmann-Feynman : 0.946679E-03 -0.421886E-01 0.470332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.882021E-05 -0.127460E-04 0.187628E-03 + Hartree pot. SCF incomplete : -0.416141E-05 0.774243E-05 -0.360182E-06 + Pulay + GGA : -0.899256E-03 0.422503E-01 -0.469696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.344412E-04 0.566819E-04 0.823296E-03 + atom # 274 + Hellmann-Feynman : -0.334294E-04 -0.160832E-01 -0.384976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112369E-08 0.105060E-04 -0.124537E-03 + Hartree pot. SCF incomplete : 0.138361E-05 0.102561E-05 0.177245E-05 + Pulay + GGA : 0.319530E-04 0.162133E-01 0.385694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.917158E-07 0.141648E-03 0.594774E-03 + atom # 275 + Hellmann-Feynman : 0.823007E-02 0.462782E-02 0.619978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197009E-05 0.357565E-05 0.375156E-03 + Hartree pot. SCF incomplete : -0.419587E-06 -0.251028E-06 -0.724316E-06 + Pulay + GGA : -0.833527E-02 -0.469654E-02 -0.619671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.103643E-03 -0.654025E-04 0.680677E-03 + atom # 276 + Hellmann-Feynman : 0.499051E-02 -0.262481E-01 -0.420433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754437E-05 0.980912E-05 -0.234684E-03 + Hartree pot. SCF incomplete : 0.108579E-06 0.195219E-07 -0.603551E-06 + Pulay + GGA : -0.491575E-02 0.263742E-01 0.421904E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.673198E-04 0.135833E-03 0.123606E-02 + atom # 277 + Hellmann-Feynman : -0.977450E-05 -0.214967E-01 0.141466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.561305E-08 0.157728E-04 -0.124774E-03 + Hartree pot. SCF incomplete : -0.226649E-07 0.390065E-06 -0.814788E-06 + Pulay + GGA : 0.121879E-04 0.215600E-01 -0.140182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.239629E-05 0.795315E-04 0.115857E-02 + atom # 278 + Hellmann-Feynman : -0.793396E-01 -0.459068E-01 -0.144039E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458112E-03 -0.226179E-03 0.584811E-02 + Hartree pot. SCF incomplete : -0.966351E-07 -0.608786E-07 0.186919E-05 + Pulay + GGA : 0.790735E-01 0.458069E-01 0.144877E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.724288E-03 -0.326081E-03 0.895952E-01 + atom # 279 + Hellmann-Feynman : -0.601157E-01 -0.394091E-01 0.247929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386498E-04 0.285891E-04 0.204658E-02 + Hartree pot. SCF incomplete : -0.423809E-07 -0.635953E-07 0.117503E-05 + Pulay + GGA : 0.598134E-01 0.393532E-01 -0.251523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.340954E-03 -0.273041E-04 -0.154603E-02 + atom # 280 + Hellmann-Feynman : 0.420030E-04 -0.132324E-01 -0.179387E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616102E-06 -0.218127E-03 -0.655866E-02 + Hartree pot. SCF incomplete : -0.389815E-07 -0.392155E-07 -0.487432E-06 + Pulay + GGA : -0.984079E-05 0.133024E-01 0.186018E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.327393E-04 -0.148162E-03 0.597540E-01 + atom # 281 + Hellmann-Feynman : -0.549232E-01 0.319056E-01 0.200587E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133500E-03 0.584437E-04 0.540757E-02 + Hartree pot. SCF incomplete : 0.542660E-06 -0.397477E-06 -0.816146E-06 + Pulay + GGA : 0.529830E-01 -0.307907E-01 -0.201129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.207318E-02 0.117288E-02 -0.116260E-04 + atom # 282 + Hellmann-Feynman : -0.264852E-01 0.153185E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201347E-03 0.749561E-04 -0.301270E-02 + Hartree pot. SCF incomplete : -0.498259E-06 0.268394E-06 0.323420E-05 + Pulay + GGA : 0.262185E-01 -0.151686E-01 -0.144767E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.468572E-03 0.225125E-03 -0.652482E-01 + atom # 283 + Hellmann-Feynman : -0.523666E-01 0.301904E-01 -0.179285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465450E-05 0.358977E-05 -0.877008E-04 + Hartree pot. SCF incomplete : -0.290571E-06 0.761676E-06 -0.318957E-05 + Pulay + GGA : 0.523853E-01 -0.301982E-01 0.179398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.137668E-04 -0.344834E-05 0.220705E-04 + atom # 284 + Hellmann-Feynman : -0.685426E-02 0.548089E-01 -0.239506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199538E-04 -0.156763E-05 -0.152357E-02 + Hartree pot. SCF incomplete : 0.896167E-07 -0.623656E-07 0.440860E-06 + Pulay + GGA : 0.713315E-02 -0.522777E-01 0.209270E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.259031E-03 0.252962E-02 -0.317585E-01 + atom # 285 + Hellmann-Feynman : -0.518369E-01 0.299443E-01 -0.615482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298961E-05 -0.408793E-06 -0.468295E-05 + Hartree pot. SCF incomplete : 0.426034E-06 -0.105503E-05 0.970007E-06 + Pulay + GGA : 0.507584E-01 -0.293352E-01 0.576801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.107506E-02 0.607639E-03 -0.386843E-01 + atom # 286 + Hellmann-Feynman : -0.536241E-01 0.310539E-01 0.420002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134990E-04 0.771660E-05 0.642933E-04 + Hartree pot. SCF incomplete : 0.406556E-06 0.774671E-06 0.768336E-06 + Pulay + GGA : 0.537503E-01 -0.311168E-01 -0.418452E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.113129E-03 -0.544349E-04 0.161537E-02 + atom # 287 + Hellmann-Feynman : -0.360226E-01 0.220302E-01 0.470260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155807E-04 -0.777600E-06 0.187680E-03 + Hartree pot. SCF incomplete : 0.406519E-05 -0.776397E-05 -0.324256E-06 + Pulay + GGA : 0.360989E-01 -0.220120E-01 -0.469625E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.648407E-04 0.964778E-05 0.823032E-03 + atom # 288 + Hellmann-Feynman : -0.139669E-01 0.804655E-02 -0.385012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.941749E-05 -0.547302E-05 -0.124618E-03 + Hartree pot. SCF incomplete : 0.162279E-05 0.601652E-06 0.180470E-05 + Pulay + GGA : 0.140698E-01 -0.810036E-02 0.385729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.113904E-03 -0.586836E-04 0.594215E-03 + atom # 289 + Hellmann-Feynman : 0.106004E-02 -0.629786E-03 0.574380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118387E-04 0.679404E-05 0.373778E-03 + Hartree pot. SCF incomplete : -0.141118E-06 0.607268E-07 -0.847302E-06 + Pulay + GGA : -0.797857E-03 0.495145E-03 -0.573883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.250203E-03 -0.127786E-03 0.869784E-03 + atom # 290 + Hellmann-Feynman : -0.201828E-01 0.174810E-01 -0.420464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497717E-05 -0.126708E-04 -0.234891E-03 + Hartree pot. SCF incomplete : 0.425078E-07 0.797492E-07 -0.613246E-06 + Pulay + GGA : 0.203289E-01 -0.174700E-01 0.421933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.151188E-03 -0.164781E-05 0.123394E-02 + atom # 291 + Hellmann-Feynman : -0.186963E-01 0.106313E-01 0.141443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131255E-04 -0.832722E-05 -0.125134E-03 + Hartree pot. SCF incomplete : 0.329245E-06 -0.239127E-06 -0.826871E-06 + Pulay + GGA : 0.187490E-01 -0.106525E-01 -0.140162E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.661118E-04 -0.297671E-04 0.115490E-02 + atom # 292 + Hellmann-Feynman : -0.120813E+00 0.696956E-01 -0.142313E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241183E-03 0.179812E-03 0.629165E-02 + Hartree pot. SCF incomplete : 0.487389E-06 -0.194981E-06 0.180488E-05 + Pulay + GGA : 0.120737E+00 -0.696753E-01 0.143144E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.316764E-03 0.199859E-03 0.893464E-01 + atom # 293 + Hellmann-Feynman : -0.638672E-01 -0.326201E-01 0.247893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108978E-05 -0.436694E-04 0.204593E-02 + Hartree pot. SCF incomplete : -0.856035E-07 -0.139078E-07 0.119453E-05 + Pulay + GGA : 0.636615E-01 0.323929E-01 -0.251476E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.204717E-03 -0.270863E-03 -0.153568E-02 + atom # 294 + Hellmann-Feynman : -0.110850E-01 0.611712E-02 -0.179383E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204709E-03 0.135423E-03 -0.655823E-02 + Hartree pot. SCF incomplete : -0.604281E-07 -0.537291E-08 -0.488732E-06 + Pulay + GGA : 0.112017E-01 -0.621226E-02 0.186017E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.880677E-04 0.402686E-04 0.597790E-01 + atom # 295 + Hellmann-Feynman : -0.151341E-01 -0.896397E-02 0.191482E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.909843E-04 0.185976E-03 0.533378E-02 + Hartree pot. SCF incomplete : -0.254787E-06 0.404162E-06 -0.109285E-05 + Pulay + GGA : 0.152485E-01 0.855342E-02 -0.192347E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.231886E-04 -0.224165E-03 -0.331844E-02 + atom # 296 + Hellmann-Feynman : -0.784437E-01 -0.142825E+00 0.142118E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145806E-03 0.285385E-03 -0.275129E-02 + Hartree pot. SCF incomplete : 0.247401E-06 0.573563E-06 0.209410E-05 + Pulay + GGA : 0.763583E-01 0.137726E+00 -0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.193935E-02 -0.481260E-02 -0.740845E-01 + atom # 297 + Hellmann-Feynman : -0.105140E-01 0.617115E-01 -0.141473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.755930E-05 0.551944E-05 -0.783848E-04 + Hartree pot. SCF incomplete : 0.578672E-07 -0.156379E-05 -0.604052E-06 + Pulay + GGA : 0.104812E-01 -0.616816E-01 0.141547E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.403532E-04 0.337738E-04 -0.467933E-05 + atom # 298 + Hellmann-Feynman : 0.308924E-01 -0.178155E-01 -0.193610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232645E-06 0.327630E-07 -0.151606E-02 + Hartree pot. SCF incomplete : 0.144171E-06 -0.278120E-06 0.683009E-06 + Pulay + GGA : -0.286478E-01 0.164746E-01 0.165839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224498E-02 -0.134112E-02 -0.292858E-01 + atom # 299 + Hellmann-Feynman : -0.279821E-01 0.158862E-01 -0.636861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434188E-07 -0.111186E-05 -0.128629E-05 + Hartree pot. SCF incomplete : 0.521261E-06 -0.729161E-06 0.122985E-05 + Pulay + GGA : 0.268472E-01 -0.150716E-01 0.597968E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.113442E-02 0.812707E-03 -0.388931E-01 + atom # 300 + Hellmann-Feynman : -0.325911E-01 0.155358E-01 0.537817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150698E-04 -0.114703E-04 0.874851E-04 + Hartree pot. SCF incomplete : -0.189777E-06 0.466002E-06 0.915260E-06 + Pulay + GGA : 0.326447E-01 -0.158483E-01 -0.536756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : 0.383762E-04 -0.323514E-03 0.114961E-02 + atom # 301 + Hellmann-Feynman : 0.234744E-01 -0.134744E-01 0.460024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.782118E-05 -0.408038E-05 0.203817E-03 + Hartree pot. SCF incomplete : -0.165252E-05 0.302572E-05 -0.272939E-06 + Pulay + GGA : -0.234318E-01 0.134558E-01 -0.459488E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.487508E-04 -0.196416E-04 0.739432E-03 + atom # 302 + Hellmann-Feynman : 0.142331E-02 0.634276E-01 -0.416009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118722E-05 0.246954E-05 -0.121016E-03 + Hartree pot. SCF incomplete : -0.542213E-06 0.255547E-05 0.514298E-06 + Pulay + GGA : -0.135541E-02 -0.635644E-01 0.416510E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.661715E-04 -0.131830E-03 0.380297E-03 + atom # 303 + Hellmann-Feynman : 0.548477E-01 0.109585E+00 0.596075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.634309E-05 0.832482E-05 0.260316E-03 + Hartree pot. SCF incomplete : 0.142289E-06 0.345446E-06 -0.705614E-07 + Pulay + GGA : -0.549726E-01 -0.109939E+00 -0.596341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : -0.131143E-03 -0.344885E-03 -0.583004E-05 + atom # 304 + Hellmann-Feynman : -0.439833E-01 0.255484E-01 -0.462211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174819E-04 0.931524E-05 -0.292367E-03 + Hartree pot. SCF incomplete : 0.244072E-06 -0.456754E-06 -0.634310E-06 + Pulay + GGA : 0.442476E-01 -0.256796E-01 0.463538E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.247019E-03 -0.122279E-03 0.103379E-02 + atom # 305 + Hellmann-Feynman : -0.873440E-03 0.295668E-01 0.218260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206230E-04 0.335013E-05 -0.160716E-03 + Hartree pot. SCF incomplete : 0.144293E-06 0.184480E-08 -0.557902E-06 + Pulay + GGA : 0.990736E-03 -0.297446E-01 -0.216944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : 0.968172E-04 -0.174439E-03 0.115427E-02 + atom # 306 + Hellmann-Feynman : 0.798982E-01 0.737672E-01 -0.141810E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886669E-04 0.357467E-04 0.637507E-02 + Hartree pot. SCF incomplete : -0.369049E-06 0.570815E-06 0.131496E-05 + Pulay + GGA : -0.799538E-01 -0.729506E-01 0.142632E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.327062E-04 0.852926E-03 0.886567E-01 + atom # 307 + Hellmann-Feynman : -0.264379E-01 0.151622E-01 0.194354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356639E-04 -0.211851E-04 0.200872E-02 + Hartree pot. SCF incomplete : 0.307045E-07 0.169495E-06 0.103209E-05 + Pulay + GGA : 0.267266E-01 -0.153063E-01 -0.198165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : 0.324364E-03 -0.165100E-03 -0.180138E-02 + atom # 308 + Hellmann-Feynman : -0.227595E-01 -0.153994E-01 -0.189574E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705650E-03 0.574204E-03 -0.662769E-02 + Hartree pot. SCF incomplete : 0.370832E-06 0.464431E-06 -0.138296E-06 + Pulay + GGA : 0.236573E-01 0.151737E-01 0.196189E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : 0.192498E-03 0.348950E-03 0.595227E-01 + atom # 309 + Hellmann-Feynman : -0.159349E+00 -0.918063E-01 0.187145E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248280E-03 0.124276E-03 0.539058E-02 + Hartree pot. SCF incomplete : -0.403599E-06 -0.239452E-06 -0.125407E-05 + Pulay + GGA : 0.153882E+00 0.886512E-01 -0.188145E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.521888E-02 -0.303104E-02 -0.461776E-02 + atom # 310 + Hellmann-Feynman : -0.103156E+00 -0.885412E-01 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603361E-03 0.355642E-03 -0.199450E-02 + Hartree pot. SCF incomplete : -0.488376E-06 -0.793817E-06 0.245644E-05 + Pulay + GGA : 0.995685E-01 0.843650E-01 -0.144316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.298506E-02 -0.382139E-02 -0.678007E-01 + atom # 311 + Hellmann-Feynman : -0.167676E-01 -0.970531E-02 -0.150159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136271E-04 0.894869E-05 -0.851210E-04 + Hartree pot. SCF incomplete : -0.217373E-06 -0.871602E-07 -0.512089E-06 + Pulay + GGA : 0.167628E-01 0.970336E-02 0.150245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : 0.855465E-05 0.691832E-05 -0.988584E-07 + atom # 312 + Hellmann-Feynman : -0.690282E-01 0.160634E-01 -0.157801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165589E-05 -0.508113E-05 -0.154477E-02 + Hartree pot. SCF incomplete : 0.177214E-06 -0.188292E-06 0.114003E-05 + Pulay + GGA : 0.668695E-01 -0.147583E-01 0.130904E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.216018E-02 0.129975E-02 -0.284409E-01 + atom # 313 + Hellmann-Feynman : -0.544410E-01 -0.361459E-01 -0.668970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.260980E-05 0.196302E-05 0.279830E-05 + Hartree pot. SCF incomplete : -0.142049E-06 -0.735799E-07 0.438122E-07 + Pulay + GGA : 0.525982E-01 0.365562E-01 0.626932E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.184040E-02 0.412119E-03 -0.420349E-01 + atom # 314 + Hellmann-Feynman : -0.654009E-01 -0.376504E-01 0.567095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.846200E-05 0.475315E-05 0.954934E-04 + Hartree pot. SCF incomplete : -0.496457E-06 -0.302854E-06 -0.976734E-06 + Pulay + GGA : 0.650876E-01 0.374820E-01 -0.566413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.305303E-03 -0.163911E-03 0.776927E-03 + atom # 315 + Hellmann-Feynman : -0.681172E-02 0.317258E-02 0.461963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619418E-05 -0.876510E-06 0.204814E-03 + Hartree pot. SCF incomplete : -0.185124E-06 0.333222E-06 -0.287815E-07 + Pulay + GGA : 0.683720E-02 -0.317771E-02 -0.461406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : 0.190944E-04 -0.566775E-05 0.761806E-03 + atom # 316 + Hellmann-Feynman : -0.431377E-02 -0.606939E-01 -0.453442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471143E-05 -0.237648E-05 -0.122923E-03 + Hartree pot. SCF incomplete : -0.959925E-06 0.163518E-05 -0.393472E-06 + Pulay + GGA : 0.423672E-02 0.605462E-01 0.453890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.732967E-04 -0.148416E-03 0.324717E-03 + atom # 317 + Hellmann-Feynman : 0.963466E-01 0.556495E-01 0.702058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444759E-04 0.254614E-04 0.324914E-03 + Hartree pot. SCF incomplete : -0.688855E-07 -0.327613E-07 -0.130397E-06 + Pulay + GGA : -0.969987E-01 -0.560189E-01 -0.703380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.607694E-03 -0.344015E-03 -0.997129E-03 + atom # 318 + Hellmann-Feynman : -0.139267E-01 -0.967253E-01 -0.537339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135626E-04 -0.537744E-05 -0.266324E-03 + Hartree pot. SCF incomplete : 0.271654E-07 0.115848E-06 -0.110053E-05 + Pulay + GGA : 0.137406E-01 0.963103E-01 0.537376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.199625E-03 -0.420236E-03 -0.230416E-03 + atom # 319 + Hellmann-Feynman : 0.120831E-01 -0.114094E+00 0.149927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665507E-05 -0.180129E-04 -0.131293E-03 + Hartree pot. SCF incomplete : 0.133548E-06 -0.276064E-08 -0.404760E-06 + Pulay + GGA : -0.128228E-01 0.113380E+00 -0.150313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.732914E-03 -0.731610E-03 -0.517795E-03 + atom # 320 + Hellmann-Feynman : 0.310802E-01 0.178943E-01 -0.141296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374957E-04 0.604580E-04 0.667973E-02 + Hartree pot. SCF incomplete : -0.806073E-06 -0.470121E-06 0.112115E-05 + Pulay + GGA : -0.305447E-01 -0.175837E-01 0.142109E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.572277E-03 0.370558E-03 0.880181E-01 + atom # 321 + Hellmann-Feynman : 0.606357E-01 0.787427E-01 0.244421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385339E-04 0.825801E-04 0.206839E-02 + Hartree pot. SCF incomplete : -0.161332E-07 0.339349E-06 0.942255E-06 + Pulay + GGA : -0.608604E-01 -0.790380E-01 -0.249580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.186157E-03 -0.212413E-03 -0.308987E-02 + atom # 322 + Hellmann-Feynman : 0.678601E-01 0.699299E-01 -0.211095E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121196E-02 0.448039E-03 -0.697766E-02 + Hartree pot. SCF incomplete : -0.739393E-07 -0.377683E-06 -0.301336E-07 + Pulay + GGA : -0.665655E-01 -0.700633E-01 0.217553E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.825415E-04 0.314268E-03 0.575998E-01 + atom # 323 + Hellmann-Feynman : -0.154597E-01 -0.836487E-02 0.191455E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132304E-03 -0.199930E-03 0.533439E-02 + Hartree pot. SCF incomplete : 0.235418E-06 -0.426853E-06 -0.110682E-05 + Pulay + GGA : 0.151622E-01 0.866785E-02 -0.192321E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.164966E-03 0.102629E-03 -0.332943E-02 + atom # 324 + Hellmann-Feynman : -0.128473E+00 -0.448657E-01 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.645326E-03 0.282972E-03 -0.199560E-02 + Hartree pot. SCF incomplete : -0.915442E-06 -0.214290E-07 0.245888E-05 + Pulay + GGA : 0.123066E+00 0.438377E-01 -0.144315E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.476208E-02 -0.745019E-03 -0.678003E-01 + atom # 325 + Hellmann-Feynman : 0.482072E-01 -0.400572E-01 -0.141586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458686E-06 -0.788113E-05 -0.787152E-04 + Hartree pot. SCF incomplete : -0.141656E-05 0.803569E-06 -0.632272E-06 + Pulay + GGA : -0.482010E-01 0.400186E-01 0.141665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : 0.529453E-05 -0.456220E-04 -0.366689E-06 + atom # 326 + Hellmann-Feynman : -0.205276E-01 -0.677803E-01 -0.157616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542370E-05 0.147802E-05 -0.154482E-02 + Hartree pot. SCF incomplete : -0.693608E-07 0.230517E-06 0.114129E-05 + Pulay + GGA : 0.206204E-01 0.652005E-01 0.130726E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.872690E-04 -0.257813E-02 -0.284341E-01 + atom # 327 + Hellmann-Feynman : -0.587113E-01 -0.290464E-01 -0.668825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166810E-05 0.347259E-05 0.282238E-05 + Hartree pot. SCF incomplete : -0.153598E-06 -0.663274E-07 0.707229E-07 + Pulay + GGA : 0.581553E-01 0.272246E-01 0.626797E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.554519E-03 -0.181836E-02 -0.420255E-01 + atom # 328 + Hellmann-Feynman : -0.280402E-02 -0.360442E-01 0.537854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175260E-04 -0.821709E-05 0.867220E-04 + Hartree pot. SCF incomplete : 0.328584E-06 -0.440077E-06 0.986752E-06 + Pulay + GGA : 0.254663E-02 0.362642E-01 -0.536786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.274590E-03 0.211374E-03 0.115583E-02 + atom # 329 + Hellmann-Feynman : -0.641814E-03 -0.732515E-02 0.461975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423295E-05 -0.417684E-05 0.204842E-03 + Hartree pot. SCF incomplete : 0.188301E-06 -0.369554E-06 -0.109178E-06 + Pulay + GGA : 0.642293E-03 0.736246E-02 -0.461418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.356576E-05 0.327636E-04 0.762269E-03 + atom # 330 + Hellmann-Feynman : -0.548375E-01 0.267066E-01 -0.453468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540906E-06 0.536084E-05 -0.122817E-03 + Hartree pot. SCF incomplete : 0.100001E-05 -0.168246E-05 -0.400521E-06 + Pulay + GGA : 0.546595E-01 -0.266878E-01 0.453916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.176487E-03 0.224796E-04 0.324858E-03 + atom # 331 + Hellmann-Feynman : 0.122476E+00 -0.740369E-02 0.596122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493201E-05 -0.801960E-05 0.260423E-03 + Hartree pot. SCF incomplete : 0.389627E-06 -0.243874E-07 -0.904494E-07 + Pulay + GGA : -0.122879E+00 0.749964E-02 -0.596390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.398160E-03 0.879028E-04 -0.822060E-05 + atom # 332 + Hellmann-Feynman : -0.907592E-01 0.364402E-01 -0.537336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111954E-04 -0.102392E-04 -0.266692E-03 + Hartree pot. SCF incomplete : 0.109193E-06 -0.351835E-07 -0.109257E-05 + Pulay + GGA : 0.902913E-01 -0.363746E-01 0.537375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.478945E-03 0.553795E-04 -0.228480E-03 + atom # 333 + Hellmann-Feynman : -0.929826E-01 0.675976E-01 0.149876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120407E-04 0.134740E-04 -0.131793E-03 + Hartree pot. SCF incomplete : 0.508880E-07 0.149875E-06 -0.383012E-06 + Pulay + GGA : 0.919800E-01 -0.678681E-01 -0.150275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.101463E-02 -0.256934E-03 -0.531435E-03 + atom # 334 + Hellmann-Feynman : 0.103771E+00 0.322860E-01 -0.141811E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.478453E-04 0.119641E-03 0.638876E-02 + Hartree pot. SCF incomplete : 0.308623E-06 -0.610834E-06 0.132494E-05 + Pulay + GGA : -0.103095E+00 -0.327360E-01 0.142634E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.724505E-03 -0.331019E-03 0.886918E-01 + atom # 335 + Hellmann-Feynman : 0.986613E-01 0.131662E-01 0.244387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.909853E-04 -0.601458E-05 0.206848E-02 + Hartree pot. SCF incomplete : 0.293034E-06 -0.180858E-06 0.938370E-06 + Pulay + GGA : -0.990472E-01 -0.131945E-01 -0.249553E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : -0.294527E-03 -0.345305E-04 -0.309664E-02 + atom # 336 + Hellmann-Feynman : 0.947191E-01 0.235323E-01 -0.211085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238939E-03 -0.124485E-02 -0.696072E-02 + Hartree pot. SCF incomplete : -0.354152E-06 0.115592E-06 -0.331796E-07 + Pulay + GGA : -0.941422E-01 -0.224038E-01 0.217538E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.337605E-03 -0.116221E-03 0.575688E-01 + atom # 337 + Hellmann-Feynman : -0.815065E-01 -0.179512E-01 0.190714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292620E-03 -0.258082E-03 0.523750E-02 + Hartree pot. SCF incomplete : -0.450001E-06 -0.111615E-06 -0.102873E-05 + Pulay + GGA : 0.777124E-01 0.182117E-01 -0.191726E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.350200E-02 0.222966E-05 -0.488380E-02 + atom # 338 + Hellmann-Feynman : -0.148901E+00 -0.210602E-01 0.144426E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.703456E-03 -0.205339E-03 -0.122662E-02 + Hartree pot. SCF incomplete : 0.205958E-06 -0.183693E-06 0.215098E-05 + Pulay + GGA : 0.142036E+00 0.206166E-01 -0.145045E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.616101E-02 -0.649075E-03 -0.631298E-01 + atom # 339 + Hellmann-Feynman : -0.213733E-02 -0.634951E-01 -0.195029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105299E-05 0.143893E-04 -0.100289E-03 + Hartree pot. SCF incomplete : -0.764660E-06 0.101414E-05 -0.212553E-06 + Pulay + GGA : 0.213923E-02 0.634988E-01 0.195167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : 0.218856E-05 0.190818E-04 0.376377E-04 + atom # 340 + Hellmann-Feynman : -0.558806E-01 -0.285720E-02 -0.208202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245851E-04 0.163874E-04 -0.153400E-02 + Hartree pot. SCF incomplete : -0.824613E-06 0.179677E-06 0.201150E-05 + Pulay + GGA : 0.541540E-01 0.332155E-02 0.177794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.175196E-02 0.480921E-03 -0.319408E-01 + atom # 341 + Hellmann-Feynman : -0.537203E-01 -0.130946E-01 -0.647262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268580E-04 0.134761E-04 -0.259321E-05 + Hartree pot. SCF incomplete : 0.363067E-06 -0.478785E-06 0.624153E-06 + Pulay + GGA : 0.521300E-01 0.122521E-01 0.605854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.161682E-02 -0.829455E-03 -0.414099E-01 + atom # 342 + Hellmann-Feynman : -0.652506E-02 -0.490730E-01 0.436355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622169E-05 0.564030E-05 0.119317E-03 + Hartree pot. SCF incomplete : 0.645541E-06 0.124535E-07 0.105132E-05 + Pulay + GGA : 0.623134E-02 0.492009E-01 -0.435122E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.286849E-03 0.133560E-03 0.135362E-02 + atom # 343 + Hellmann-Feynman : 0.121490E-01 -0.966447E-02 0.451257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114896E-04 0.119261E-04 0.171970E-03 + Hartree pot. SCF incomplete : -0.280924E-06 0.102478E-05 0.433044E-06 + Pulay + GGA : -0.122071E-01 0.965256E-02 -0.450695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.468477E-04 0.103382E-05 0.734844E-03 + atom # 344 + Hellmann-Feynman : 0.173090E-01 -0.658156E-01 -0.485807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698256E-05 0.109704E-04 -0.123603E-03 + Hartree pot. SCF incomplete : 0.137548E-05 0.125270E-06 -0.782180E-06 + Pulay + GGA : -0.175321E-01 0.658692E-01 0.486207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.214750E-03 0.646782E-04 0.276328E-03 + atom # 345 + Hellmann-Feynman : 0.740636E-01 -0.111896E-01 0.759996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240409E-04 -0.135373E-04 0.237401E-03 + Hartree pot. SCF incomplete : -0.200667E-07 -0.190317E-06 -0.518743E-06 + Pulay + GGA : -0.740256E-01 0.111656E-01 -0.760036E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : 0.139117E-04 -0.376781E-04 0.196005E-03 + atom # 346 + Hellmann-Feynman : -0.540452E-01 -0.215311E-01 -0.489185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.992128E-05 -0.126500E-05 -0.229721E-03 + Hartree pot. SCF incomplete : -0.670881E-06 0.319031E-06 -0.127645E-05 + Pulay + GGA : 0.535410E-01 0.215537E-01 0.489677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.494892E-03 0.216013E-04 0.260893E-03 + atom # 347 + Hellmann-Feynman : 0.494499E-02 -0.302145E-01 0.179754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121317E-04 -0.287154E-05 -0.173926E-03 + Hartree pot. SCF incomplete : -0.974473E-07 0.189016E-08 -0.281697E-06 + Pulay + GGA : -0.552016E-02 0.302091E-01 -0.180303E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.587402E-03 -0.826247E-05 -0.723436E-03 + atom # 348 + Hellmann-Feynman : 0.118831E+00 -0.616234E-01 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159643E-03 -0.159524E-02 0.911188E-02 + Hartree pot. SCF incomplete : -0.392553E-06 -0.215940E-06 0.888940E-06 + Pulay + GGA : -0.119072E+00 0.626925E-01 0.142958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.813163E-04 -0.526379E-03 0.877142E-01 + atom # 349 + Hellmann-Feynman : 0.202119E+00 0.799678E-02 0.266798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203120E-04 0.127888E-04 0.184505E-02 + Hartree pot. SCF incomplete : 0.228753E-06 -0.274152E-07 0.138228E-05 + Pulay + GGA : -0.202135E+00 -0.828394E-02 -0.271618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : -0.367652E-04 -0.274393E-03 -0.297360E-02 + atom # 350 + Hellmann-Feynman : 0.243864E+00 -0.300067E-01 -0.198617E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679840E-03 -0.184071E-02 -0.842239E-02 + Hartree pot. SCF incomplete : 0.196709E-06 -0.465506E-06 0.318773E-06 + Pulay + GGA : -0.244747E+00 0.316829E-01 0.204935E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.202624E-03 -0.165005E-03 0.547589E-01 + atom # 351 + Hellmann-Feynman : 0.707136E-02 -0.397924E-02 0.181864E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141824E-03 -0.100679E-03 0.545610E-02 + Hartree pot. SCF incomplete : 0.836904E-07 -0.101199E-06 -0.122939E-05 + Pulay + GGA : -0.810691E-02 0.457796E-02 -0.182831E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.893638E-03 0.497936E-03 -0.421941E-02 + atom # 352 + Hellmann-Feynman : -0.812480E-01 0.469440E-01 0.144385E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429758E-03 -0.288458E-03 -0.229172E-02 + Hartree pot. SCF incomplete : 0.242326E-06 0.123724E-06 0.237574E-05 + Pulay + GGA : 0.772351E-01 -0.446264E-01 -0.145000E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.358294E-02 0.202935E-02 -0.638125E-01 + atom # 353 + Hellmann-Feynman : -0.273825E-02 0.156988E-02 -0.153791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287807E-05 0.231765E-05 -0.776353E-04 + Hartree pot. SCF incomplete : 0.192449E-05 0.124977E-05 -0.241333E-05 + Pulay + GGA : 0.276368E-02 -0.158726E-02 0.153858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : 0.244726E-04 -0.138168E-04 -0.125768E-04 + atom # 354 + Hellmann-Feynman : -0.439026E-01 -0.333793E-01 -0.239699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115259E-04 -0.162278E-04 -0.152361E-02 + Hartree pot. SCF incomplete : -0.103144E-05 0.487838E-06 0.150690E-05 + Pulay + GGA : 0.415378E-01 0.322916E-01 0.209459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.235431E-02 -0.110344E-02 -0.317628E-01 + atom # 355 + Hellmann-Feynman : 0.310492E-01 -0.180053E-01 -0.646679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.782739E-05 -0.320755E-05 0.179317E-05 + Hartree pot. SCF incomplete : 0.696097E-06 0.844218E-07 -0.411799E-06 + Pulay + GGA : -0.302446E-01 0.175185E-01 0.603847E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.813068E-03 -0.489892E-03 -0.428309E-01 + atom # 356 + Hellmann-Feynman : 0.804932E-01 -0.463795E-01 0.436950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.776591E-05 -0.486473E-05 0.746619E-04 + Hartree pot. SCF incomplete : -0.105179E-05 -0.190432E-06 -0.732855E-06 + Pulay + GGA : -0.805400E-01 0.464153E-01 -0.435365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.400445E-04 0.307878E-04 0.165925E-02 + atom # 357 + Hellmann-Feynman : -0.930276E-03 -0.421918E-01 0.470332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881863E-05 -0.127238E-04 0.187626E-03 + Hartree pot. SCF incomplete : 0.284899E-05 0.162651E-06 0.435474E-06 + Pulay + GGA : 0.884079E-03 0.422618E-01 -0.469697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.345294E-04 0.574680E-04 0.823487E-03 + atom # 358 + Hellmann-Feynman : -0.998605E-02 0.557728E-02 -0.391927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156322E-04 -0.935778E-05 -0.110621E-03 + Hartree pot. SCF incomplete : 0.101955E-05 -0.547679E-06 -0.517645E-08 + Pulay + GGA : 0.979371E-02 -0.546023E-02 0.392576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.175695E-03 0.107144E-03 0.539084E-03 + atom # 359 + Hellmann-Feynman : -0.822951E-02 0.462807E-02 0.619936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197240E-05 0.355223E-05 0.375132E-03 + Hartree pot. SCF incomplete : 0.453842E-06 -0.184418E-06 -0.574230E-06 + Pulay + GGA : 0.833741E-02 -0.469686E-02 -0.619630E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.106379E-03 -0.654141E-04 0.680678E-03 + atom # 360 + Hellmann-Feynman : -0.496288E-02 -0.262663E-01 -0.420444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760958E-05 0.979557E-05 -0.234699E-03 + Hartree pot. SCF incomplete : -0.573012E-06 0.175341E-06 -0.964768E-06 + Pulay + GGA : 0.488922E-02 0.263931E-01 0.421917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.666207E-04 0.136761E-03 0.123745E-02 + atom # 361 + Hellmann-Feynman : 0.363422E-01 -0.210250E-01 0.135188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.651908E-05 -0.419162E-05 -0.196718E-03 + Hartree pot. SCF incomplete : 0.850877E-07 0.767663E-07 -0.339157E-06 + Pulay + GGA : -0.363513E-01 0.210327E-01 -0.133840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : -0.251506E-05 0.353980E-05 0.115137E-02 + atom # 362 + Hellmann-Feynman : 0.791276E-01 -0.459227E-01 -0.144039E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457999E-03 -0.226079E-03 0.584816E-02 + Hartree pot. SCF incomplete : 0.318442E-06 0.484266E-07 0.189758E-05 + Pulay + GGA : -0.789838E-01 0.458183E-01 0.144877E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.602091E-03 -0.330477E-03 0.896147E-01 + atom # 363 + Hellmann-Feynman : 0.601064E-01 -0.393884E-01 0.247942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.383642E-04 0.285529E-04 0.204659E-02 + Hartree pot. SCF incomplete : 0.275984E-06 -0.136305E-06 0.114357E-05 + Pulay + GGA : -0.598080E-01 0.393316E-01 -0.251539E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.337013E-03 -0.284264E-04 -0.154921E-02 + atom # 364 + Hellmann-Feynman : 0.404237E-01 -0.236761E-01 -0.184039E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118023E-02 -0.658866E-03 -0.747400E-02 + Hartree pot. SCF incomplete : -0.202801E-06 0.108075E-06 0.118216E-06 + Pulay + GGA : -0.407517E-01 0.238556E-01 0.190727E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.852025E-03 -0.479310E-03 0.594062E-01 + atom # 365 + Hellmann-Feynman : 0.782092E-05 0.836342E-02 0.181855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142380E-07 0.145100E-03 0.545637E-02 + Hartree pot. SCF incomplete : -0.578336E-07 0.143498E-06 -0.121222E-05 + Pulay + GGA : -0.747883E-05 -0.956336E-02 -0.182823E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.270020E-06 -0.105471E-02 -0.422495E-02 + atom # 366 + Hellmann-Feynman : 0.264639E-01 0.153016E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201279E-03 0.749910E-04 -0.301264E-02 + Hartree pot. SCF incomplete : 0.730196E-06 0.410831E-06 0.288224E-05 + Pulay + GGA : -0.261980E-01 -0.151523E-01 -0.144767E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.467900E-03 0.224740E-03 -0.652488E-01 + atom # 367 + Hellmann-Feynman : -0.184856E-04 -0.322853E-02 -0.153630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235425E-08 -0.257022E-05 -0.775950E-04 + Hartree pot. SCF incomplete : 0.201105E-05 0.922854E-06 -0.234746E-05 + Pulay + GGA : 0.158328E-04 0.326191E-02 0.153701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.644046E-06 0.317321E-04 -0.881155E-05 + atom # 368 + Hellmann-Feynman : 0.931325E-05 0.779714E-04 -0.228386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433133E-08 0.260468E-06 -0.151004E-02 + Hartree pot. SCF incomplete : -0.163569E-06 -0.102690E-06 -0.299671E-06 + Pulay + GGA : -0.953291E-05 -0.119460E-03 0.201313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.387567E-06 -0.413305E-04 -0.285836E-01 + atom # 369 + Hellmann-Feynman : 0.518090E-01 0.299262E-01 -0.615497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300161E-05 -0.397626E-06 -0.469446E-05 + Hartree pot. SCF incomplete : 0.108952E-05 0.620357E-06 -0.107961E-05 + Pulay + GGA : -0.507361E-01 -0.293205E-01 0.576818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.107099E-02 0.605966E-03 -0.386846E-01 + atom # 370 + Hellmann-Feynman : 0.377929E-05 0.929412E-01 0.436998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227571E-07 0.906835E-05 0.751806E-04 + Hartree pot. SCF incomplete : -0.775357E-06 -0.775378E-06 -0.735739E-06 + Pulay + GGA : -0.168286E-05 -0.929828E-01 -0.435417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.129831E-05 -0.332913E-04 0.165562E-02 + atom # 371 + Hellmann-Feynman : 0.291448E-05 0.943547E-04 0.366666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463274E-08 0.350532E-06 0.180956E-03 + Hartree pot. SCF incomplete : 0.563457E-05 0.303789E-05 -0.188356E-05 + Pulay + GGA : -0.924962E-05 -0.899960E-04 -0.366165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.695929E-06 0.774713E-05 0.679217E-03 + atom # 372 + Hellmann-Feynman : 0.139318E-01 0.806512E-02 -0.385003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943070E-05 -0.547630E-05 -0.124615E-03 + Hartree pot. SCF incomplete : 0.473817E-06 0.284313E-06 -0.905145E-06 + Pulay + GGA : -0.140382E-01 -0.811826E-02 0.385723E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.115416E-03 -0.583375E-04 0.594151E-03 + atom # 373 + Hellmann-Feynman : 0.280867E-05 -0.950024E-02 0.619872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.929691E-08 -0.232647E-05 0.373719E-03 + Hartree pot. SCF incomplete : 0.845699E-07 0.464949E-06 -0.567682E-06 + Pulay + GGA : -0.312796E-05 0.963814E-02 -0.619568E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : -0.225432E-06 0.136032E-03 0.676438E-03 + atom # 374 + Hellmann-Feynman : -0.169755E-04 -0.761171E-04 -0.381795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.720381E-08 -0.402344E-06 -0.212626E-03 + Hartree pot. SCF incomplete : -0.195753E-06 -0.121760E-06 -0.238692E-06 + Pulay + GGA : 0.183472E-04 0.803018E-04 0.383117E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : 0.116875E-05 0.366059E-05 0.110900E-02 + atom # 375 + Hellmann-Feynman : 0.186989E-01 0.106440E-01 0.141471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131145E-04 -0.831685E-05 -0.125107E-03 + Hartree pot. SCF incomplete : -0.649542E-07 -0.422027E-07 -0.640027E-06 + Pulay + GGA : -0.187503E-01 -0.106655E-01 -0.140192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.645735E-04 -0.299176E-04 0.115323E-02 + atom # 376 + Hellmann-Feynman : -0.119038E-03 0.914224E-01 -0.144042E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273976E-07 0.571393E-03 0.585234E-02 + Hartree pot. SCF incomplete : 0.205116E-06 0.266791E-06 0.189234E-05 + Pulay + GGA : 0.541160E-04 -0.911855E-01 0.144879E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.646892E-04 0.808500E-03 0.895960E-01 + atom # 377 + Hellmann-Feynman : -0.987621E-05 -0.225304E-03 0.336840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153870E-06 0.297954E-05 0.208800E-02 + Hartree pot. SCF incomplete : 0.810266E-08 -0.489738E-08 0.151982E-05 + Pulay + GGA : 0.754249E-05 0.223964E-03 -0.340777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.247949E-05 0.163450E-05 -0.184752E-02 + atom # 378 + Hellmann-Feynman : 0.112034E-01 0.613425E-02 -0.179377E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205725E-03 0.135275E-03 -0.655833E-02 + Hartree pot. SCF incomplete : -0.106214E-08 0.100962E-07 -0.435826E-06 + Pulay + GGA : -0.112565E-01 -0.622776E-02 0.186010E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.152554E-03 0.417784E-04 0.597697E-01 + atom # 379 + Hellmann-Feynman : -0.564814E-01 -0.613292E-01 0.190728E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610159E-04 0.354050E-03 0.523698E-02 + Hartree pot. SCF incomplete : -0.315039E-06 -0.345031E-06 -0.100780E-05 + Pulay + GGA : 0.548067E-01 0.579121E-01 -0.191740E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.173609E-02 -0.306345E-02 -0.488497E-02 + atom # 380 + Hellmann-Feynman : -0.238683E-04 -0.935231E-01 0.144388E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243342E-07 0.455073E-03 -0.229130E-02 + Hartree pot. SCF incomplete : 0.217458E-06 0.129297E-06 0.238348E-05 + Pulay + GGA : 0.236317E-04 0.888859E-01 -0.145003E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.514496E-08 -0.418198E-02 -0.638019E-01 + atom # 381 + Hellmann-Feynman : -0.562517E-01 0.299102E-01 -0.194985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122342E-04 -0.488767E-05 -0.100341E-03 + Hartree pot. SCF incomplete : 0.389986E-06 -0.112036E-05 -0.217224E-06 + Pulay + GGA : 0.562557E-01 -0.299089E-01 0.195127E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.165499E-04 -0.466751E-05 0.413557E-04 + atom # 382 + Hellmann-Feynman : -0.508377E-01 -0.212643E-01 -0.239740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843632E-05 0.184563E-04 -0.152348E-02 + Hartree pot. SCF incomplete : -0.729193E-07 -0.113575E-05 0.147663E-05 + Pulay + GGA : 0.487472E-01 0.196978E-01 0.209497E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.209903E-02 -0.154916E-02 -0.317659E-01 + atom # 383 + Hellmann-Feynman : -0.221394E-04 0.360108E-01 -0.646755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.580301E-08 0.104325E-04 0.185595E-05 + Hartree pot. SCF incomplete : 0.455532E-06 0.570086E-06 -0.485052E-06 + Pulay + GGA : 0.200431E-04 -0.350904E-01 0.603919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.164654E-05 0.931405E-03 -0.428340E-01 + atom # 384 + Hellmann-Feynman : -0.458875E-01 0.188648E-01 0.436339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.802535E-05 0.314821E-05 0.120330E-03 + Hartree pot. SCF incomplete : 0.327673E-06 0.552280E-06 0.103948E-05 + Pulay + GGA : 0.458506E-01 -0.191643E-01 -0.435114E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.285017E-04 -0.295782E-03 0.134645E-02 + atom # 385 + Hellmann-Feynman : -0.370641E-01 0.203438E-01 0.470272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688464E-05 0.143501E-04 0.187668E-03 + Hartree pot. SCF incomplete : 0.142810E-05 0.225081E-05 0.437003E-06 + Pulay + GGA : 0.370962E-01 -0.204039E-01 -0.469635E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.266581E-04 -0.435601E-04 0.825185E-03 + atom # 386 + Hellmann-Feynman : -0.238282E-04 -0.116038E-01 -0.391961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.820431E-08 0.183052E-04 -0.110248E-03 + Hartree pot. SCF incomplete : 0.485727E-07 0.117731E-05 0.923120E-07 + Pulay + GGA : 0.231087E-04 0.114001E-01 0.392603E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.679077E-06 -0.184187E-03 0.532295E-03 + atom # 387 + Hellmann-Feynman : 0.273646E-01 0.697172E-01 0.759982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250484E-04 -0.130104E-04 0.236410E-03 + Hartree pot. SCF incomplete : -0.175498E-06 0.943202E-07 -0.499556E-06 + Pulay + GGA : -0.273600E-01 -0.696133E-01 -0.760008E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.205872E-04 0.910171E-04 0.209749E-03 + atom # 388 + Hellmann-Feynman : -0.253071E-01 0.888793E-02 -0.420406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126172E-04 0.106109E-05 -0.235215E-03 + Hartree pot. SCF incomplete : -0.143018E-06 -0.577550E-06 -0.101559E-05 + Pulay + GGA : 0.253742E-01 -0.899425E-02 0.421882E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.795340E-04 -0.105834E-03 0.123917E-02 + atom # 389 + Hellmann-Feynman : -0.109789E-05 0.419708E-01 0.135205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504491E-08 0.713415E-05 -0.196522E-03 + Hartree pot. SCF incomplete : 0.131857E-06 0.407790E-07 -0.363819E-06 + Pulay + GGA : 0.145226E-05 -0.419530E-01 -0.133858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.491274E-06 0.249926E-04 0.114945E-02 + atom # 390 + Hellmann-Feynman : 0.623879E-02 0.134030E+00 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135176E-02 0.102077E-02 0.913940E-02 + Hartree pot. SCF incomplete : -0.368980E-06 -0.237835E-06 0.879850E-06 + Pulay + GGA : -0.544800E-02 -0.134811E+00 0.142957E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.561337E-03 0.239815E-03 0.876540E-01 + atom # 391 + Hellmann-Feynman : -0.378913E-02 0.713982E-01 0.248024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394287E-04 0.197171E-04 0.204446E-02 + Hartree pot. SCF incomplete : 0.277078E-07 0.306601E-06 0.116326E-05 + Pulay + GGA : 0.388784E-02 -0.710730E-01 -0.251617E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : 0.138168E-03 0.345216E-03 -0.154771E-02 + atom # 392 + Hellmann-Feynman : 0.984694E-04 0.463400E-01 -0.184038E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.479596E-06 0.137069E-02 -0.747168E-02 + Hartree pot. SCF incomplete : -0.499603E-08 -0.225624E-06 0.123621E-06 + Pulay + GGA : -0.673839E-04 -0.467900E-01 0.190730E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.315601E-04 0.920469E-03 0.594516E-01 + atom # 393 + Hellmann-Feynman : -0.465459E-01 -0.143187E+00 0.197717E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908088E-04 0.252116E-03 0.489345E-02 + Hartree pot. SCF incomplete : -0.651539E-07 -0.280324E-06 -0.142896E-05 + Pulay + GGA : 0.442691E-01 0.137123E+00 -0.198644E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.218601E-02 -0.581211E-02 -0.437605E-02 + atom # 394 + Hellmann-Feynman : -0.926343E-01 -0.118285E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209488E-03 0.650073E-03 -0.122657E-02 + Hartree pot. SCF incomplete : -0.649547E-07 0.285272E-06 0.214839E-05 + Pulay + GGA : 0.888229E-01 0.112552E+00 -0.145043E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.360196E-02 -0.508301E-02 -0.631440E-01 + atom # 395 + Hellmann-Feynman : 0.551956E-01 -0.522103E-01 -0.102437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232696E-04 0.986782E-06 -0.974709E-04 + Hartree pot. SCF incomplete : 0.374805E-06 0.204082E-06 -0.233182E-06 + Pulay + GGA : -0.551854E-01 0.521977E-01 0.102597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.127408E-04 -0.113711E-04 0.617680E-04 + atom # 396 + Hellmann-Feynman : -0.302531E-01 -0.469001E-01 -0.208199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166145E-05 -0.291665E-04 -0.153402E-02 + Hartree pot. SCF incomplete : -0.266382E-06 -0.791442E-06 0.199002E-05 + Pulay + GGA : 0.298370E-01 0.451141E-01 0.177788E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.414750E-03 -0.181596E-02 -0.319425E-01 + atom # 397 + Hellmann-Feynman : -0.382168E-01 -0.399049E-01 -0.647348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291409E-05 -0.277111E-04 -0.211698E-05 + Hartree pot. SCF incomplete : -0.197576E-06 0.591266E-06 0.577062E-06 + Pulay + GGA : 0.367067E-01 0.389255E-01 0.605935E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.151317E-02 -0.100655E-02 -0.414148E-01 + atom # 398 + Hellmann-Feynman : 0.859206E-01 -0.203630E-01 0.497250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552374E-05 0.321892E-05 0.111330E-03 + Hartree pot. SCF incomplete : 0.140809E-06 -0.131279E-06 -0.406629E-06 + Pulay + GGA : -0.861128E-01 0.200538E-01 -0.496693E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.197587E-03 -0.306056E-03 0.668112E-03 + atom # 399 + Hellmann-Feynman : -0.221277E-02 0.154974E-01 0.451222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154234E-04 0.476892E-05 0.171595E-03 + Hartree pot. SCF incomplete : 0.709940E-06 -0.753976E-06 0.435069E-06 + Pulay + GGA : 0.217802E-02 -0.155259E-01 -0.450658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.186138E-04 -0.244229E-04 0.735972E-03 + atom # 400 + Hellmann-Feynman : -0.485522E-01 0.480182E-01 -0.485658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126410E-04 0.982393E-06 -0.122828E-03 + Hartree pot. SCF incomplete : 0.740619E-06 0.110608E-05 -0.706738E-06 + Pulay + GGA : 0.484874E-01 -0.482230E-01 0.486053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.514515E-04 -0.202682E-03 0.271835E-03 + atom # 401 + Hellmann-Feynman : -0.711273E-01 0.644944E-01 0.785107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134313E-04 0.234152E-04 0.349469E-03 + Hartree pot. SCF incomplete : 0.160548E-06 0.693698E-07 -0.476326E-06 + Pulay + GGA : 0.701932E-01 -0.650459E-01 -0.787649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.920581E-03 -0.528059E-03 -0.219231E-02 + atom # 402 + Hellmann-Feynman : -0.455161E-01 -0.359278E-01 -0.489242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493255E-05 0.909479E-05 -0.229055E-03 + Hartree pot. SCF incomplete : -0.508147E-07 -0.730890E-06 -0.132188E-05 + Pulay + GGA : 0.452763E-01 0.354998E-01 0.489736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.234900E-03 -0.419701E-03 0.263677E-03 + atom # 403 + Hellmann-Feynman : -0.238092E-01 0.196197E-01 0.179792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675762E-05 -0.824227E-05 -0.171925E-03 + Hartree pot. SCF incomplete : -0.359418E-07 -0.660015E-07 -0.299474E-06 + Pulay + GGA : 0.235072E-01 -0.200922E-01 -0.180329E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.308779E-03 -0.480791E-03 -0.709397E-03 + atom # 404 + Hellmann-Feynman : 0.228327E+00 0.345731E+00 -0.145747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315916E-03 0.209169E-02 0.443891E-02 + Hartree pot. SCF incomplete : 0.277538E-06 -0.599595E-06 -0.151035E-06 + Pulay + GGA : -0.232104E+00 -0.352266E+00 0.146519E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.409299E-02 -0.444448E-02 0.816050E-01 + atom # 405 + Hellmann-Feynman : 0.108062E+00 0.171155E+00 0.266847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179180E-05 -0.246208E-04 0.184284E-02 + Hartree pot. SCF incomplete : 0.825575E-07 0.220065E-06 0.138953E-05 + Pulay + GGA : -0.108307E+00 -0.170976E+00 -0.271668E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : -0.247228E-03 0.155071E-03 -0.297665E-02 + atom # 406 + Hellmann-Feynman : 0.960873E-01 0.225892E+00 -0.198631E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128787E-02 0.154011E-02 -0.846443E-02 + Hartree pot. SCF incomplete : -0.298532E-06 0.390967E-06 0.318218E-06 + Pulay + GGA : -0.950026E-01 -0.227521E+00 0.204958E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.203395E-03 -0.887637E-04 0.548060E-01 + atom # 407 + Hellmann-Feynman : -0.147488E+00 0.314632E-01 0.197701E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280408E-03 -0.760010E-04 0.489373E-02 + Hartree pot. SCF incomplete : -0.267223E-06 0.729896E-07 -0.144396E-05 + Pulay + GGA : 0.141097E+00 -0.304066E-01 -0.198628E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.611104E-02 0.980681E-03 -0.437745E-02 + atom # 408 + Hellmann-Feynman : -0.102517E+00 -0.591400E-01 0.143945E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587567E-03 0.298209E-03 -0.983545E-03 + Hartree pot. SCF incomplete : 0.590642E-06 0.345771E-06 0.275092E-05 + Pulay + GGA : 0.972134E-01 0.560691E-01 -0.144555E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.471552E-02 -0.277234E-02 -0.620061E-01 + atom # 409 + Hellmann-Feynman : -0.176079E-01 0.738024E-01 -0.102375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116091E-04 -0.193079E-04 -0.974684E-04 + Hartree pot. SCF incomplete : 0.368769E-06 0.257339E-06 -0.252206E-06 + Pulay + GGA : 0.176003E-01 -0.737871E-01 0.102530E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.188457E-04 -0.369527E-05 0.569344E-04 + atom # 410 + Hellmann-Feynman : -0.123440E+00 -0.713647E-01 -0.207889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392915E-06 -0.720831E-08 -0.155025E-02 + Hartree pot. SCF incomplete : -0.244750E-06 -0.143830E-06 0.637427E-06 + Pulay + GGA : 0.119663E+00 0.691412E-01 0.176285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.377779E-02 -0.222367E-02 -0.331536E-01 + atom # 411 + Hellmann-Feynman : -0.787607E-02 -0.459505E-02 -0.646234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170847E-04 -0.858054E-05 -0.693992E-05 + Hartree pot. SCF incomplete : 0.394247E-06 0.223511E-06 0.348032E-06 + Pulay + GGA : 0.695699E-02 0.405235E-02 0.602384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.935775E-03 -0.551052E-03 -0.438557E-01 + atom # 412 + Hellmann-Feynman : 0.253022E-01 0.846725E-01 0.497298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164261E-06 -0.630927E-05 0.110993E-03 + Hartree pot. SCF incomplete : -0.410973E-07 0.127198E-06 -0.403876E-06 + Pulay + GGA : -0.256740E-01 -0.846690E-01 -0.496736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.372017E-03 -0.268625E-05 0.672238E-03 + atom # 413 + Hellmann-Feynman : 0.181766E-02 0.102623E-02 0.452040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267330E-05 0.197861E-05 0.199834E-03 + Hartree pot. SCF incomplete : 0.515102E-06 0.288563E-06 -0.381176E-06 + Pulay + GGA : -0.187845E-02 -0.106083E-02 -0.451375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.576045E-04 -0.323269E-04 0.864193E-03 + atom # 414 + Hellmann-Feynman : 0.394741E-01 0.228633E-01 -0.505337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621642E-05 0.380732E-05 -0.141540E-03 + Hartree pot. SCF incomplete : -0.362452E-06 -0.222623E-06 -0.165707E-05 + Pulay + GGA : -0.395844E-01 -0.229247E-01 0.505529E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.104527E-03 -0.577771E-04 0.485968E-04 + atom # 415 + Hellmann-Feynman : 0.202019E-01 -0.940542E-01 0.785247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251095E-04 0.140946E-06 0.347255E-03 + Hartree pot. SCF incomplete : 0.133280E-06 0.111220E-06 -0.485213E-06 + Pulay + GGA : -0.211635E-01 0.935235E-01 -0.787800E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.936355E-03 -0.530371E-03 -0.220614E-02 + atom # 416 + Hellmann-Feynman : -0.169556E-01 -0.978240E-02 -0.502506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102238E-04 0.543371E-05 -0.252168E-03 + Hartree pot. SCF incomplete : -0.285004E-06 -0.171042E-06 -0.617523E-06 + Pulay + GGA : 0.161854E-01 0.934878E-02 0.502173E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.760181E-03 -0.428354E-03 -0.585821E-03 + atom # 417 + Hellmann-Feynman : 0.527430E-01 0.305325E-01 0.855856E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130329E-04 0.746314E-05 -0.168386E-03 + Hartree pot. SCF incomplete : 0.130949E-06 0.793320E-07 0.823311E-07 + Pulay + GGA : -0.537868E-01 -0.311273E-01 -0.877022E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.103060E-02 -0.587222E-03 -0.228488E-02 + atom # 418 + Hellmann-Feynman : 0.413521E+00 0.245620E-01 -0.145744E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159095E-02 -0.124620E-02 0.445207E-02 + Hartree pot. SCF incomplete : -0.384454E-06 0.539080E-06 -0.153048E-06 + Pulay + GGA : -0.420982E+00 -0.244576E-01 0.146516E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.587072E-02 -0.114121E-02 0.816861E-01 + atom # 419 + Hellmann-Feynman : 0.935348E-01 0.539137E-01 0.361733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101234E-03 0.582939E-04 0.207796E-02 + Hartree pot. SCF incomplete : 0.219416E-06 0.124868E-06 0.127291E-05 + Pulay + GGA : -0.934959E-01 -0.538866E-01 -0.367142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.140401E-03 0.854654E-04 -0.332895E-02 + atom # 420 + Hellmann-Feynman : 0.786990E+00 0.454086E+00 -0.120548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177100E-03 -0.801265E-04 -0.468562E-02 + Hartree pot. SCF incomplete : 0.113229E-05 0.657698E-06 0.975394E-06 + Pulay + GGA : -0.786922E+00 -0.454091E+00 0.126225E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.108331E-03 -0.847764E-04 0.520877E-01 + atom # 421 + Hellmann-Feynman : -0.146356E+00 0.845912E-01 0.194805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311592E-03 -0.198623E-03 0.486597E-02 + Hartree pot. SCF incomplete : -0.169421E-06 0.191968E-06 -0.141368E-05 + Pulay + GGA : 0.140001E+00 -0.809225E-01 -0.195940E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.604339E-02 0.347026E-02 -0.648335E-02 + atom # 422 + Hellmann-Feynman : -0.829321E-01 0.478645E-01 0.146123E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460148E-03 -0.306600E-03 0.518535E-03 + Hartree pot. SCF incomplete : -0.201848E-06 0.122301E-06 0.132048E-05 + Pulay + GGA : 0.792087E-01 -0.457190E-01 -0.146697E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.326350E-02 0.183898E-02 -0.568726E-01 + atom # 423 + Hellmann-Feynman : 0.260231E-02 -0.141951E-02 -0.793849E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279627E-04 0.168601E-04 -0.106673E-03 + Hartree pot. SCF incomplete : -0.259002E-06 -0.265341E-06 -0.341969E-07 + Pulay + GGA : -0.259545E-02 0.141780E-02 0.795219E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.213644E-04 0.148768E-04 0.303354E-04 + atom # 424 + Hellmann-Feynman : -0.759679E-01 0.293552E-01 -0.185031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193532E-04 -0.656603E-05 -0.155033E-02 + Hartree pot. SCF incomplete : -0.551590E-06 -0.351996E-06 0.137800E-05 + Pulay + GGA : 0.725148E-01 -0.287110E-01 0.153282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.347299E-02 0.637326E-03 -0.332980E-01 + atom # 425 + Hellmann-Feynman : -0.792611E-01 0.456238E-01 -0.700346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210802E-05 0.247966E-05 -0.164651E-04 + Hartree pot. SCF incomplete : -0.426094E-06 0.388741E-08 0.755934E-06 + Pulay + GGA : 0.764913E-01 -0.440461E-01 0.654655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.277237E-02 0.158022E-02 -0.457066E-01 + atom # 426 + Hellmann-Feynman : 0.779896E-01 -0.450541E-01 0.515776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103148E-04 0.603315E-05 0.121828E-03 + Hartree pot. SCF incomplete : -0.643835E-06 0.235133E-06 -0.544108E-06 + Pulay + GGA : -0.782941E-01 0.452362E-01 -0.515172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.315510E-03 0.188432E-03 0.725034E-03 + atom # 427 + Hellmann-Feynman : -0.289484E-01 0.202675E-01 0.496348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190975E-05 0.908706E-05 0.204118E-03 + Hartree pot. SCF incomplete : 0.265206E-06 -0.318586E-06 0.145057E-07 + Pulay + GGA : 0.288925E-01 -0.201931E-01 -0.495764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.536834E-04 0.832421E-04 0.787654E-03 + atom # 428 + Hellmann-Feynman : -0.324279E-01 0.185834E-01 -0.527352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112904E-04 0.650363E-05 -0.150025E-03 + Hartree pot. SCF incomplete : 0.759891E-06 0.529647E-06 -0.172037E-05 + Pulay + GGA : 0.323291E-01 -0.185195E-01 0.527708E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.109296E-03 0.709333E-04 0.203559E-03 + atom # 429 + Hellmann-Feynman : -0.518262E-01 0.297354E-01 0.803675E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105567E-04 -0.741964E-05 0.265431E-03 + Hartree pot. SCF incomplete : 0.176029E-06 -0.110828E-06 -0.731830E-06 + Pulay + GGA : 0.515673E-01 -0.295719E-01 -0.806834E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.248178E-03 0.155924E-03 -0.289334E-02 + atom # 430 + Hellmann-Feynman : 0.573548E-01 -0.132872E-01 -0.515025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117396E-04 -0.207515E-04 -0.247895E-03 + Hartree pot. SCF incomplete : -0.364903E-09 -0.419254E-07 -0.758575E-06 + Pulay + GGA : -0.578906E-01 0.132617E-01 0.514250E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.524092E-03 -0.462893E-04 -0.102340E-02 + atom # 431 + Hellmann-Feynman : -0.383023E-01 0.221196E-01 0.137606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267895E-04 -0.166460E-04 -0.155329E-03 + Hartree pot. SCF incomplete : -0.297309E-06 0.243628E-06 0.881459E-07 + Pulay + GGA : 0.378517E-01 -0.218376E-01 -0.140428E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.424097E-03 0.265572E-03 -0.297720E-02 + atom # 432 + Hellmann-Feynman : 0.100107E+01 -0.577491E+00 -0.137375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516669E-02 -0.294009E-02 0.583689E-02 + Hartree pot. SCF incomplete : -0.279584E-06 0.245218E-06 -0.799539E-06 + Pulay + GGA : -0.101775E+01 0.587096E+00 0.138061E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.115234E-01 0.666533E-02 0.744868E-01 + atom # 433 + Hellmann-Feynman : -0.278407E+00 -0.750228E-01 0.241108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912123E-04 -0.188411E-03 0.204459E-02 + Hartree pot. SCF incomplete : 0.837712E-07 0.354894E-07 0.215246E-05 + Pulay + GGA : 0.278388E+00 0.749378E-01 -0.248961E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.110161E-03 -0.273307E-03 -0.580652E-02 + atom # 434 + Hellmann-Feynman : 0.747340E-01 -0.433268E-01 -0.248239E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.913866E-03 -0.519285E-03 -0.132554E-01 + Hartree pot. SCF incomplete : -0.212639E-06 0.175891E-06 0.681509E-06 + Pulay + GGA : -0.780454E-01 0.452335E-01 0.253497E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.239777E-02 0.138764E-02 0.393220E-01 + atom # 435 + Hellmann-Feynman : -0.251008E-01 0.797616E-01 0.190716E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353754E-03 -0.152741E-03 0.523705E-02 + Hartree pot. SCF incomplete : -0.226995E-06 0.549867E-06 -0.102602E-05 + Pulay + GGA : 0.229783E-01 -0.766053E-01 -0.191728E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.176895E-02 0.300412E-02 -0.488548E-02 + atom # 436 + Hellmann-Feynman : -0.562958E-01 0.139477E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494022E-03 -0.567146E-03 -0.122649E-02 + Hartree pot. SCF incomplete : 0.190827E-06 0.268945E-06 0.208608E-05 + Pulay + GGA : 0.532419E-01 -0.133312E+00 -0.145042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.255965E-02 0.559803E-02 -0.631422E-01 + atom # 437 + Hellmann-Feynman : 0.539582E-01 0.335873E-01 -0.195157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111211E-04 -0.690391E-05 -0.100264E-03 + Hartree pot. SCF incomplete : 0.996430E-06 0.168212E-06 -0.796222E-06 + Pulay + GGA : -0.539634E-01 -0.335893E-01 0.195293E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.153034E-04 -0.867355E-05 0.357595E-04 + atom # 438 + Hellmann-Feynman : -0.122787E-01 0.697634E-02 -0.159342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265682E-04 0.154975E-04 -0.153905E-02 + Hartree pot. SCF incomplete : -0.596786E-06 0.269965E-06 0.102799E-05 + Pulay + GGA : 0.117652E-01 -0.672592E-02 0.131990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.540692E-03 0.266190E-03 -0.288897E-01 + atom # 439 + Hellmann-Feynman : -0.155618E-01 0.530393E-01 -0.647277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239554E-04 0.184168E-04 -0.261457E-05 + Hartree pot. SCF incomplete : -0.562203E-06 0.161374E-06 0.853750E-06 + Pulay + GGA : 0.154812E-01 -0.512687E-01 0.605864E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.105131E-03 0.178917E-02 -0.414144E-01 + atom # 440 + Hellmann-Feynman : 0.391908E-01 0.302726E-01 0.436341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178741E-05 -0.861940E-05 0.119652E-03 + Hartree pot. SCF incomplete : -0.172237E-06 0.316278E-06 -0.466901E-06 + Pulay + GGA : -0.394482E-01 -0.300749E-01 -0.435112E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.259336E-03 0.189404E-03 0.134848E-02 + atom # 441 + Hellmann-Feynman : 0.315687E-01 -0.182914E-01 0.513529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116652E-04 -0.668684E-05 0.194587E-03 + Hartree pot. SCF incomplete : -0.950447E-06 0.233598E-07 -0.118987E-06 + Pulay + GGA : -0.316403E-01 0.183375E-01 -0.512832E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.608262E-04 0.393998E-04 0.891776E-03 + atom # 442 + Hellmann-Feynman : 0.657237E-01 0.177980E-01 -0.485591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.579786E-05 -0.119905E-04 -0.123665E-03 + Hartree pot. SCF incomplete : -0.250153E-06 0.314447E-06 -0.129086E-05 + Pulay + GGA : -0.658753E-01 -0.176263E-01 0.485989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.157697E-03 0.160002E-03 0.272489E-03 + atom # 443 + Hellmann-Feynman : 0.467325E-01 -0.585574E-01 0.759981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606803E-06 0.283742E-04 0.237868E-03 + Hartree pot. SCF incomplete : 0.200348E-06 0.223899E-06 -0.242099E-06 + Pulay + GGA : -0.466758E-01 0.585382E-01 -0.760023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.574598E-04 0.935986E-05 0.195565E-03 + atom # 444 + Hellmann-Feynman : -0.101975E-01 0.577343E-02 -0.507180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985435E-05 0.489036E-05 -0.226792E-03 + Hartree pot. SCF incomplete : -0.346174E-06 0.171698E-06 -0.722684E-06 + Pulay + GGA : 0.985722E-02 -0.557397E-02 0.507729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.350483E-03 0.204526E-03 0.321347E-03 + atom # 445 + Hellmann-Feynman : 0.287376E-01 0.107786E-01 0.179807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545884E-05 0.103230E-04 -0.173469E-03 + Hartree pot. SCF incomplete : -0.128391E-06 -0.852926E-07 -0.374769E-06 + Pulay + GGA : -0.290014E-01 -0.102662E-01 -0.180355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.269381E-03 0.522586E-03 -0.722405E-03 + atom # 446 + Hellmann-Feynman : 0.112680E+00 -0.724606E-01 -0.142169E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149518E-02 0.720490E-03 0.910934E-02 + Hartree pot. SCF incomplete : -0.140323E-07 0.653467E-06 0.908928E-06 + Pulay + GGA : -0.113749E+00 0.720973E-01 0.142955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : 0.425872E-03 0.357827E-03 0.877058E-01 + atom # 447 + Hellmann-Feynman : 0.156397E+00 -0.904705E-01 0.212295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256997E-03 0.147974E-03 0.174099E-02 + Hartree pot. SCF incomplete : 0.327980E-06 -0.156685E-06 0.157725E-05 + Pulay + GGA : -0.155753E+00 0.901155E-01 -0.217464E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.387687E-03 -0.207146E-03 -0.342721E-02 + atom # 448 + Hellmann-Feynman : 0.147853E+00 -0.196247E+00 -0.198650E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194598E-02 0.342314E-03 -0.843017E-02 + Hartree pot. SCF incomplete : 0.527607E-06 0.622384E-07 0.289019E-06 + Pulay + GGA : -0.149731E+00 0.196199E+00 0.204970E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : 0.681099E-04 0.294466E-03 0.547640E-01 + atom # 449 + Hellmann-Feynman : 0.549222E-01 0.319023E-01 0.200588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133470E-03 0.584411E-04 0.540757E-02 + Hartree pot. SCF incomplete : -0.501738E-06 -0.274040E-06 -0.108024E-05 + Pulay + GGA : -0.529833E-01 -0.307872E-01 -0.201129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.207189E-02 0.117327E-02 -0.115826E-04 + atom # 450 + Hellmann-Feynman : -0.845743E-01 0.139597E+00 0.142115E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209828E-03 -0.330761E-03 -0.275091E-02 + Hartree pot. SCF incomplete : 0.334239E-06 -0.504391E-06 0.186352E-05 + Pulay + GGA : 0.812058E-01 -0.135240E+00 -0.142828E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.315832E-02 0.402495E-02 -0.741000E-01 + atom # 451 + Hellmann-Feynman : 0.523676E-01 0.302194E-01 -0.179264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466195E-05 0.358403E-05 -0.876921E-04 + Hartree pot. SCF incomplete : 0.154894E-05 0.844777E-06 -0.117579E-05 + Pulay + GGA : -0.523877E-01 -0.302269E-01 0.179373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.139036E-04 -0.307070E-05 0.209917E-04 + atom # 452 + Hellmann-Feynman : 0.686068E-02 0.547961E-01 -0.239524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199542E-04 -0.157586E-05 -0.152356E-02 + Hartree pot. SCF incomplete : -0.991884E-06 -0.230880E-06 0.163203E-05 + Pulay + GGA : -0.714098E-02 -0.522648E-01 0.209288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.261343E-03 0.252953E-02 -0.317586E-01 + atom # 453 + Hellmann-Feynman : 0.277038E-01 0.163665E-01 -0.636695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223092E-05 0.253156E-05 -0.136133E-05 + Hartree pot. SCF incomplete : -0.797656E-06 -0.418165E-06 0.105715E-05 + Pulay + GGA : -0.264219E-01 -0.158157E-01 0.597806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.127891E-02 0.552966E-03 -0.388890E-01 + atom # 454 + Hellmann-Feynman : 0.536340E-01 0.310609E-01 0.420022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134992E-04 0.769981E-05 0.642945E-04 + Hartree pot. SCF incomplete : 0.181252E-06 0.134218E-06 -0.312374E-06 + Pulay + GGA : -0.537613E-01 -0.311223E-01 -0.418469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.113582E-03 -0.535718E-04 0.161677E-02 + atom # 455 + Hellmann-Feynman : 0.360374E-01 0.220263E-01 0.470232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155379E-04 -0.791773E-06 0.187652E-03 + Hartree pot. SCF incomplete : -0.119132E-05 0.775207E-06 -0.320421E-06 + Pulay + GGA : -0.361155E-01 -0.220169E-01 -0.469595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.636902E-04 0.935702E-05 0.823973E-03 + atom # 456 + Hellmann-Feynman : 0.541683E-01 -0.329080E-01 -0.415895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269899E-05 -0.553980E-06 -0.121754E-03 + Hartree pot. SCF incomplete : 0.275979E-06 -0.871841E-07 -0.852742E-06 + Pulay + GGA : -0.543263E-01 0.329355E-01 0.416401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.155050E-03 0.268018E-04 0.383272E-03 + atom # 457 + Hellmann-Feynman : -0.105888E-02 -0.620427E-03 0.574334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118548E-04 0.683833E-05 0.373724E-03 + Hartree pot. SCF incomplete : 0.219394E-06 0.122646E-06 -0.324926E-06 + Pulay + GGA : 0.798912E-03 0.483692E-03 -0.573837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.247897E-03 -0.129774E-03 0.870161E-03 + atom # 458 + Hellmann-Feynman : 0.202018E-01 0.174600E-01 -0.420464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492876E-05 -0.127177E-04 -0.234906E-03 + Hartree pot. SCF incomplete : -0.104045E-05 -0.531474E-06 -0.169303E-05 + Pulay + GGA : -0.203463E-01 -0.174472E-01 0.421934E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.150454E-03 -0.461676E-06 0.123412E-02 + atom # 459 + Hellmann-Feynman : 0.260467E-01 -0.139669E-01 0.218239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142143E-04 0.146802E-04 -0.160183E-03 + Hartree pot. SCF incomplete : -0.340343E-06 -0.302000E-06 -0.533976E-06 + Pulay + GGA : -0.262808E-01 0.139816E-01 -0.216927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.220208E-03 0.291329E-04 0.115084E-02 + atom # 460 + Hellmann-Feynman : 0.120616E+00 0.696270E-01 -0.142313E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240917E-03 0.179344E-03 0.629164E-02 + Hartree pot. SCF incomplete : -0.473766E-06 -0.269397E-06 0.166271E-05 + Pulay + GGA : -0.120637E+00 -0.696030E-01 0.143144E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.219037E-03 0.203109E-03 0.893841E-01 + atom # 461 + Hellmann-Feynman : 0.638378E-01 -0.326305E-01 0.247941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134612E-05 -0.436410E-04 0.204591E-02 + Hartree pot. SCF incomplete : 0.376039E-06 -0.460136E-07 0.980099E-06 + Pulay + GGA : -0.636344E-01 0.324025E-01 -0.251533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.202451E-03 -0.271713E-03 -0.154435E-02 + atom # 462 + Hellmann-Feynman : -0.165521E-02 0.271305E-01 -0.189563E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841720E-03 0.349305E-03 -0.663234E-02 + Hartree pot. SCF incomplete : 0.277738E-06 -0.555644E-06 -0.865126E-07 + Pulay + GGA : 0.109907E-02 -0.278178E-01 0.196175E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.285854E-03 -0.338526E-03 0.594910E-01 + atom # 463 + Hellmann-Feynman : 0.564746E-01 -0.613319E-01 0.190727E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609726E-04 0.354106E-03 0.523692E-02 + Hartree pot. SCF incomplete : 0.365717E-06 -0.479887E-06 -0.975076E-06 + Pulay + GGA : -0.547991E-01 0.579149E-01 -0.191739E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.173687E-02 -0.306336E-02 -0.488588E-02 + atom # 464 + Hellmann-Feynman : 0.784470E-01 -0.142851E+00 0.142118E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145867E-03 0.285437E-03 -0.275117E-02 + Hartree pot. SCF incomplete : -0.251291E-06 0.526242E-06 0.186550E-05 + Pulay + GGA : -0.763607E-01 0.137752E+00 -0.142831E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.194020E-02 -0.481347E-02 -0.740843E-01 + atom # 465 + Hellmann-Feynman : 0.562343E-01 0.299089E-01 -0.194986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122413E-04 -0.488328E-05 -0.100366E-03 + Hartree pot. SCF incomplete : 0.705756E-06 0.740599E-06 -0.844423E-06 + Pulay + GGA : -0.562396E-01 -0.299096E-01 0.195128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.168420E-04 -0.475305E-05 0.415430E-04 + atom # 466 + Hellmann-Feynman : 0.508357E-01 -0.212833E-01 -0.239740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842713E-05 0.184599E-04 -0.152348E-02 + Hartree pot. SCF incomplete : -0.693957E-06 -0.721728E-06 0.163617E-05 + Pulay + GGA : -0.487469E-01 0.197168E-01 0.209496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.209650E-02 -0.154881E-02 -0.317652E-01 + atom # 467 + Hellmann-Feynman : 0.279800E-01 0.158884E-01 -0.636856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177792E-07 -0.111710E-05 -0.129763E-05 + Hartree pot. SCF incomplete : -0.768560E-06 -0.440114E-06 0.101562E-05 + Pulay + GGA : -0.268454E-01 -0.150739E-01 0.597963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.113386E-02 0.812977E-03 -0.388933E-01 + atom # 468 + Hellmann-Feynman : 0.458845E-01 0.188452E-01 0.436342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.802484E-05 0.315328E-05 0.120350E-03 + Hartree pot. SCF incomplete : 0.150572E-06 -0.297713E-06 -0.451691E-06 + Pulay + GGA : -0.458481E-01 -0.191431E-01 -0.435115E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.284745E-04 -0.295050E-03 0.134631E-02 + atom # 469 + Hellmann-Feynman : 0.370683E-01 0.203415E-01 0.470243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687132E-05 0.143217E-04 0.187665E-03 + Hartree pot. SCF incomplete : 0.162561E-06 -0.139202E-05 -0.286924E-06 + Pulay + GGA : -0.371028E-01 -0.203958E-01 -0.469606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.274833E-04 -0.414227E-04 0.824779E-03 + atom # 470 + Hellmann-Feynman : -0.146717E-02 0.634160E-01 -0.415978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119516E-05 0.249870E-05 -0.120997E-03 + Hartree pot. SCF incomplete : 0.612032E-07 0.233372E-06 -0.832970E-06 + Pulay + GGA : 0.139884E-02 -0.635520E-01 0.416482E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.670692E-04 -0.133274E-03 0.382483E-03 + atom # 471 + Hellmann-Feynman : -0.273456E-01 0.697219E-01 0.759988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250611E-04 -0.130302E-04 0.236360E-03 + Hartree pot. SCF incomplete : 0.311292E-06 0.594731E-07 -0.236428E-06 + Pulay + GGA : 0.273407E-01 -0.696171E-01 -0.760014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.205085E-04 0.918991E-04 0.210730E-03 + atom # 472 + Hellmann-Feynman : 0.252929E-01 0.888266E-02 -0.420396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126036E-04 0.108841E-05 -0.235206E-03 + Hartree pot. SCF incomplete : -0.967955E-06 -0.616173E-06 -0.171175E-05 + Pulay + GGA : -0.253576E-01 -0.898999E-02 0.421872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.782133E-04 -0.106862E-03 0.123910E-02 + atom # 473 + Hellmann-Feynman : 0.871112E-03 0.295486E-01 0.218270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206414E-04 0.332345E-05 -0.160712E-03 + Hartree pot. SCF incomplete : -0.428481E-06 -0.114106E-06 -0.542526E-06 + Pulay + GGA : -0.986251E-03 -0.297262E-01 -0.216953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : -0.949255E-04 -0.174346E-03 0.115484E-02 + atom # 474 + Hellmann-Feynman : -0.647735E-02 0.133881E+00 -0.142173E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135141E-02 0.101886E-02 0.913891E-02 + Hartree pot. SCF incomplete : 0.544328E-06 -0.340320E-06 0.906031E-06 + Pulay + GGA : 0.558514E-02 -0.134623E+00 0.142958E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.459748E-03 0.276575E-03 0.876913E-01 + atom # 475 + Hellmann-Feynman : 0.377380E-02 0.713974E-01 0.248058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396916E-04 0.197366E-04 0.204437E-02 + Hartree pot. SCF incomplete : 0.151027E-06 0.351340E-06 0.996647E-06 + Pulay + GGA : -0.387836E-02 -0.710725E-01 -0.251653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : -0.144103E-03 0.344915E-03 -0.154960E-02 + atom # 476 + Hellmann-Feynman : 0.228542E-01 -0.153851E-01 -0.189569E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706906E-03 0.573748E-03 -0.662775E-02 + Hartree pot. SCF incomplete : -0.359055E-06 0.512959E-06 -0.855664E-07 + Pulay + GGA : -0.236786E-01 0.151600E-01 0.196182E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : -0.117858E-03 0.349203E-03 0.595008E-01 + atom # 477 + Hellmann-Feynman : 0.485584E-06 -0.168805E+00 0.194828E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169018E-07 0.340196E-03 0.486567E-02 + Hartree pot. SCF incomplete : 0.787393E-07 -0.244604E-06 -0.138196E-05 + Pulay + GGA : -0.227866E-06 0.161468E+00 -0.195962E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.353359E-06 -0.699725E-02 -0.647696E-02 + atom # 478 + Hellmann-Feynman : 0.925759E-01 -0.118292E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209441E-03 0.650065E-03 -0.122655E-02 + Hartree pot. SCF incomplete : 0.313754E-06 0.486715E-07 0.206577E-05 + Pulay + GGA : -0.887658E-01 0.112559E+00 -0.145042E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.360103E-02 -0.508334E-02 -0.631439E-01 + atom # 479 + Hellmann-Feynman : 0.198593E-04 0.311083E-02 -0.795305E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843044E-08 -0.313586E-04 -0.106882E-03 + Hartree pot. SCF incomplete : -0.365026E-06 -0.262488E-07 -0.736395E-07 + Pulay + GGA : -0.200300E-04 -0.310325E-02 0.796775E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.527249E-06 -0.238027E-04 0.401186E-04 + atom # 480 + Hellmann-Feynman : -0.533030E-05 -0.141124E-01 -0.159533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154863E-09 -0.304465E-04 -0.153899E-02 + Hartree pot. SCF incomplete : -0.386417E-07 -0.639322E-06 0.104401E-05 + Pulay + GGA : 0.506810E-05 0.134793E-01 0.132173E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.300691E-06 -0.664159E-03 -0.288978E-01 + atom # 481 + Hellmann-Feynman : 0.381916E-01 -0.398955E-01 -0.647335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.290422E-05 -0.277122E-04 -0.211190E-05 + Hartree pot. SCF incomplete : -0.119579E-06 -0.572467E-06 0.789725E-06 + Pulay + GGA : -0.366837E-01 0.389172E-01 0.605921E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.151069E-02 -0.100664E-02 -0.414150E-01 + atom # 482 + Hellmann-Feynman : -0.159186E-06 0.901464E-01 0.515816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215319E-07 -0.114737E-04 0.122677E-03 + Hartree pot. SCF incomplete : -0.148491E-06 -0.714626E-06 -0.523828E-06 + Pulay + GGA : 0.599215E-06 -0.904916E-01 -0.515221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.270006E-06 -0.357436E-03 0.716467E-03 + atom # 483 + Hellmann-Feynman : -0.125949E-04 0.365755E-01 0.513390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338460E-07 0.137927E-04 0.194435E-03 + Hartree pot. SCF incomplete : -0.513114E-06 -0.851507E-06 -0.716645E-07 + Pulay + GGA : 0.126734E-04 -0.366458E-01 -0.512684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.468501E-06 -0.573196E-04 0.900038E-03 + atom # 484 + Hellmann-Feynman : 0.485174E-01 0.480426E-01 -0.485629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126244E-04 0.983660E-06 -0.122829E-03 + Hartree pot. SCF incomplete : 0.121667E-06 -0.389530E-06 -0.121043E-05 + Pulay + GGA : -0.484565E-01 -0.482454E-01 0.486025E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.484014E-04 -0.202171E-03 0.272033E-03 + atom # 485 + Hellmann-Feynman : -0.378818E-05 -0.597023E-01 0.803582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238110E-07 0.181060E-04 0.267095E-03 + Hartree pot. SCF incomplete : -0.870419E-08 0.215253E-06 -0.714925E-06 + Pulay + GGA : 0.316296E-05 0.594044E-01 -0.806705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.610108E-06 -0.279603E-03 -0.285649E-02 + atom # 486 + Hellmann-Feynman : -0.167393E-04 -0.116741E-01 -0.507204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134490E-07 -0.104282E-04 -0.226409E-03 + Hartree pot. SCF incomplete : -0.206944E-07 -0.355433E-06 -0.770095E-06 + Pulay + GGA : 0.160739E-04 0.112969E-01 0.507753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.672580E-06 -0.387999E-03 0.322124E-03 + atom # 487 + Hellmann-Feynman : 0.237993E-01 0.196458E-01 0.179783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.674352E-05 -0.824323E-05 -0.171913E-03 + Hartree pot. SCF incomplete : -0.119988E-06 -0.667392E-07 -0.404779E-06 + Pulay + GGA : -0.234946E-01 -0.201171E-01 -0.180320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.311371E-03 -0.479601E-03 -0.708619E-03 + atom # 488 + Hellmann-Feynman : -0.370437E-03 0.115634E+01 -0.137363E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407677E-05 0.610070E-02 0.587183E-02 + Hartree pot. SCF incomplete : 0.765383E-07 -0.371095E-06 -0.791437E-06 + Pulay + GGA : 0.438628E-03 -0.117572E+01 0.138048E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.641907E-04 -0.132752E-01 0.743257E-01 + atom # 489 + Hellmann-Feynman : 0.104149E-04 0.180719E+00 0.212639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440333E-07 -0.295555E-03 0.174456E-02 + Hartree pot. SCF incomplete : 0.459952E-07 0.374903E-06 0.159776E-05 + Pulay + GGA : -0.128330E-04 -0.179927E+00 -0.217838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.241612E-05 0.496180E-03 -0.345307E-02 + atom # 490 + Hellmann-Feynman : -0.958317E-01 0.225893E+00 -0.198624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128827E-02 0.153967E-02 -0.846513E-02 + Hartree pot. SCF incomplete : 0.307853E-06 0.417180E-06 0.295895E-06 + Pulay + GGA : 0.948200E-01 -0.227520E+00 0.204952E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.276877E-03 -0.867383E-04 0.548092E-01 + atom # 491 + Hellmann-Feynman : -0.105942E+00 -0.609665E-01 0.196212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101565E-03 0.397178E-04 0.459870E-02 + Hartree pot. SCF incomplete : -0.529429E-06 -0.310039E-06 -0.133939E-05 + Pulay + GGA : 0.103503E+00 0.595589E-01 -0.197283E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.233743E-02 -0.136828E-02 -0.612009E-02 + atom # 492 + Hellmann-Feynman : -0.381277E-04 -0.957551E-01 0.146119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829891E-08 0.490274E-03 0.518007E-03 + Hartree pot. SCF incomplete : -0.142064E-08 -0.241246E-06 0.131680E-05 + Pulay + GGA : 0.369537E-04 0.914461E-01 -0.146693E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.116707E-05 -0.381900E-02 -0.568884E-01 + atom # 493 + Hellmann-Feynman : -0.135895E+00 -0.785334E-01 -0.420129E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314366E-04 -0.172706E-04 -0.137776E-03 + Hartree pot. SCF incomplete : 0.697039E-07 0.854511E-07 0.281749E-06 + Pulay + GGA : 0.135851E+00 0.785087E-01 0.422321E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.746526E-04 -0.419397E-04 0.816712E-04 + atom # 494 + Hellmann-Feynman : -0.125641E-01 -0.806347E-01 -0.184853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155209E-04 -0.132053E-04 -0.155018E-02 + Hartree pot. SCF incomplete : -0.565549E-06 -0.316597E-06 0.139677E-05 + Pulay + GGA : 0.114277E-01 0.772552E-01 0.153110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.115248E-02 -0.339304E-02 -0.332913E-01 + atom # 495 + Hellmann-Feynman : -0.165621E-04 -0.914216E-01 -0.700431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.372377E-08 -0.112459E-05 -0.160677E-04 + Hartree pot. SCF incomplete : -0.198976E-06 -0.386740E-06 0.716502E-06 + Pulay + GGA : 0.147306E-04 0.882197E-01 0.654735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.203417E-05 -0.320340E-02 -0.457105E-01 + atom # 496 + Hellmann-Feynman : -0.141855E-02 -0.757552E-03 0.533929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116244E-04 -0.660758E-05 0.110520E-03 + Hartree pot. SCF incomplete : -0.367495E-06 -0.243106E-06 -0.355022E-06 + Pulay + GGA : 0.122779E-02 0.658620E-03 -0.533610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.202754E-03 -0.105782E-03 0.428738E-03 + atom # 497 + Hellmann-Feynman : 0.302672E-02 -0.352495E-01 0.496303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843041E-05 -0.191527E-05 0.204125E-03 + Hartree pot. SCF incomplete : -0.167197E-06 0.408514E-06 0.387548E-07 + Pulay + GGA : -0.298878E-02 0.351631E-01 -0.495714E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : 0.462034E-04 -0.879162E-04 0.792473E-03 + atom # 498 + Hellmann-Feynman : -0.129690E-04 -0.372080E-01 -0.527402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234659E-07 -0.125658E-04 -0.149878E-03 + Hartree pot. SCF incomplete : 0.776698E-06 0.397964E-06 -0.168100E-05 + Pulay + GGA : 0.127236E-04 0.370939E-01 0.527753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : 0.507816E-06 -0.126287E-03 0.199011E-03 + atom # 499 + Hellmann-Feynman : -0.175656E+00 -0.101471E+00 0.662689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.535238E-05 0.573026E-05 0.354292E-03 + Hartree pot. SCF incomplete : -0.698658E-06 -0.396876E-06 -0.101150E-05 + Pulay + GGA : 0.174901E+00 0.101025E+00 -0.668090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.750511E-03 -0.440623E-03 -0.504814E-02 + atom # 500 + Hellmann-Feynman : 0.171251E-01 0.562602E-01 -0.515052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114408E-04 0.205922E-04 -0.247157E-03 + Hartree pot. SCF incomplete : -0.931797E-08 0.110086E-08 -0.787232E-06 + Pulay + GGA : -0.174278E-01 -0.566980E-01 0.514275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.314120E-03 -0.417220E-03 -0.102523E-02 + atom # 501 + Hellmann-Feynman : 0.799262E-05 -0.440177E-01 0.137576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.305674E-08 0.325895E-04 -0.153833E-03 + Hartree pot. SCF incomplete : 0.666736E-07 -0.392397E-06 0.725877E-07 + Pulay + GGA : -0.733104E-05 0.434984E-01 -0.140390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : 0.725196E-06 -0.487156E-03 -0.296811E-02 + atom # 502 + Hellmann-Feynman : 0.457519E+01 0.264138E+01 -0.525820E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108364E-01 -0.622798E-02 0.167990E-01 + Hartree pot. SCF incomplete : 0.308495E-06 0.173253E-06 0.275956E-06 + Pulay + GGA : -0.457171E+01 -0.263924E+01 0.531917E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.735444E-02 -0.408849E-02 0.777676E-01 + atom # 503 + Hellmann-Feynman : -0.204225E+00 -0.203655E+00 0.240975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207625E-03 0.202262E-04 0.204957E-02 + Hartree pot. SCF incomplete : 0.766129E-07 0.537512E-07 0.215021E-05 + Pulay + GGA : 0.204166E+00 0.203679E+00 -0.248824E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.266563E-03 0.445437E-04 -0.579777E-02 + atom # 504 + Hellmann-Feynman : 0.175236E-03 0.863690E-01 -0.248290E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128958E-05 0.112552E-02 -0.132847E-01 + Hartree pot. SCF incomplete : 0.504038E-07 -0.271489E-06 0.683390E-06 + Pulay + GGA : -0.142343E-03 -0.903071E-01 0.253550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.316539E-04 -0.281280E-02 0.393187E-01 + atom # 505 + Hellmann-Feynman : -0.773816E-03 0.887244E-03 -0.666619E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511470E-05 0.535579E-04 0.977136E-02 + Hartree pot. SCF incomplete : 0.167139E-06 0.989758E-07 -0.191963E-04 + Pulay + GGA : 0.768154E-03 -0.900186E-03 0.681315E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.106102E-04 0.407141E-04 0.156712E+00 + atom # 506 + Hellmann-Feynman : -0.373449E-03 -0.179074E-03 0.990478E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217609E-04 0.224183E-04 -0.529149E+00 + Hartree pot. SCF incomplete : -0.277792E-07 -0.166550E-07 -0.142714E-05 + Pulay + GGA : 0.351401E-03 0.216358E-03 -0.936683E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : -0.314323E-06 0.596861E-04 0.880215E-02 + atom # 507 + Hellmann-Feynman : -0.293180E-04 -0.624101E-04 0.140474E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641858E-05 -0.384898E-04 -0.429121E-01 + Hartree pot. SCF incomplete : 0.481933E-07 0.281316E-07 -0.241488E-04 + Pulay + GGA : 0.273782E-04 0.104757E-03 -0.136476E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.452696E-05 0.388516E-05 -0.296280E-02 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2189E-05 + | Change of sum of eigenvalues : 0.1423E-02 eV + | Change of total energy : 0.1552E-06 eV + | Change of forces : 0.4623E-06 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.812351 -8947.43932 + 2 2.00000 -328.804714 -8947.23149 + 3 2.00000 -328.804714 -8947.23149 + 4 2.00000 -328.804714 -8947.23148 + 5 2.00000 -328.804658 -8947.22997 + 6 2.00000 -328.804658 -8947.22997 + 7 2.00000 -328.804658 -8947.22997 + 8 2.00000 -328.804638 -8947.22943 + 9 2.00000 -328.804638 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25.10810 + 10066 0.00000 0.923273 25.12353 + 10067 0.00000 0.923283 25.12382 + 10068 0.00000 0.925702 25.18963 + 10069 0.00000 0.925705 25.18971 + 10070 0.00000 0.927949 25.25079 + 10071 0.00000 0.927952 25.25087 + 10072 0.00000 0.929688 25.29810 + 10073 0.00000 0.929982 25.30610 + 10074 0.00000 0.929982 25.30610 + 10075 0.00000 0.930067 25.30840 + 10076 0.00000 0.930742 25.32678 + 10077 0.00000 0.931082 25.33604 + 10078 0.00000 0.931086 25.33614 + 10079 0.00000 0.931099 25.33650 + 10080 0.00000 0.931115 25.33692 + 10081 0.00000 0.931115 25.33692 + 10082 0.00000 0.931519 25.34793 + 10083 0.00000 0.932226 25.36715 + 10084 0.00000 0.932448 25.37321 + 10085 0.00000 0.932449 25.37322 + 10086 0.00000 0.933084 25.39051 + 10087 0.00000 0.933085 25.39055 + 10088 0.00000 0.934170 25.42005 + 10089 0.00000 0.934171 25.42007 + 10090 0.00000 0.935247 25.44937 + 10091 0.00000 0.936433 25.48163 + 10092 0.00000 0.936752 25.49033 + 10093 0.00000 0.936927 25.49509 + 10094 0.00000 0.936933 25.49526 + 10095 0.00000 0.937888 25.52124 + 10096 0.00000 0.937892 25.52134 + 10097 0.00000 0.938742 25.54446 + 10098 0.00000 0.939080 25.55368 + 10099 0.00000 0.939082 25.55372 + 10100 0.00000 0.939096 25.55411 + 10101 0.00000 0.939129 25.55501 + 10102 0.00000 0.939130 25.55502 + 10103 0.00000 0.939586 25.56745 + 10104 0.00000 0.939588 25.56748 + 10105 0.00000 0.939706 25.57070 + 10106 0.00000 0.939709 25.57077 + 10107 0.00000 0.939761 25.57221 + 10108 0.00000 0.940031 25.57955 + 10109 0.00000 0.940034 25.57963 + 10110 0.00000 0.940049 25.58005 + 10111 0.00000 0.940127 25.58216 + 10112 0.00000 0.940137 25.58242 + 10113 0.00000 0.940138 25.58247 + 10114 0.00000 0.940365 25.58864 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089253 eV (relative to internal zero) + | Occupation number: 1.99959130 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231042 eV (relative to internal zero) + | Occupation number: 0.61164981 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858212 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858594 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97590054 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33570495 eV + | Potential vacuum level, "lower" slab surface: -0.18116508 eV + | Work function ("upper" slab surface) : 4.64019558 eV + | Work function ("lower" slab surface) : 4.79473546 eV + | VBM (reference: upper vacuum level) : 4.66518758 eV + | CBM (reference: upper vacuum level) : 4.63660546 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 77 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.853 s 555.886 s + | Charge density & force component update : 452.308 s 452.333 s + | Density mixing : 0.065 s 0.023 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 26.111 s 26.112 s + | Hartree pot. SCF incomplete forces : 18.109 s 18.110 s + | Integration : 25.014 s 25.016 s + | Solution of K.-S. eqns. : 34.038 s 34.044 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.596 MB (on task 511) + | Maximum: 128.676 MB (on task 263) + | Average: 122.050 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.339 MB (my_density_matrix on task 136) + | Maximum: 95.272 MB (my_density_matrix on task 508) + | Average: 60.085 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.132 s + | Time get_set_sparse_local_matrix_scalapack: 1.319611 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.417 s + | Time get_set_sparse_local_matrix_scalapack: 1.339555 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7455761618199546 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488704.87393693 Ha -13298336.23172192 eV + | XC energy correction : -34227.91357848 Ha -931388.91701668 eV + | XC potential correction : 44477.83467394 Ha 1210303.46104009 eV + | Free-atom electrostatic energy: -362304.59845076 Ha -9858809.73456178 eV + | Hartree energy correction : 950.92806306 Ha 25876.06915584 eV + | vdW energy correction : -5.74557616 Ha -156.34508211 eV + | Entropy correction : -0.00017638 Ha -0.00479949 eV + | --------------------------- + | Total energy : -839814.36880533 Ha -22852511.69818656 eV + | Total energy, T -> 0 : -839814.36898171 Ha -22852511.70298605 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36915808 Ha -22852511.70778554 eV + + Derived energy quantities: + | Kinetic energy : 852310.47187464 Ha 23192547.96355723 eV + | Electrostatic energy : -1657891.18152533 Ha -45113514.39964500 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294328 Ha -2.25700148 eV + | Sum of eigenvalues per atom : -26229.46002312 eV + | Total energy (T->0) per atom : -45073.98757985 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98758932 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.737112E-05 0.122390E+00 0.196216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.366967E-09 -0.136059E-03 0.459845E-02 + Hartree pot. SCF incomplete : 0.342030E-06 0.817177E-06 -0.803651E-06 + Pulay + GGA : 0.762530E-05 -0.119576E+00 -0.197288E+01 + Van der Waals : 0.389395E-04 -0.508831E-04 0.584627E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.395354E-04 0.262777E-02 0.523476E-01 + atom # 2 + Hellmann-Feynman : 0.828748E-01 0.478753E-01 0.146123E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460090E-03 -0.306576E-03 0.518799E-03 + Hartree pot. SCF incomplete : -0.189563E-06 -0.800712E-07 0.136467E-05 + Pulay + GGA : -0.791529E-01 -0.457295E-01 -0.146697E+02 + Van der Waals : -0.703845E-05 0.395989E-04 0.885923E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.325463E-02 0.187873E-02 0.317203E-01 + atom # 3 + Hellmann-Feynman : -0.173862E-04 0.156932E+00 -0.420002E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268313E-08 0.370059E-04 -0.137701E-03 + Hartree pot. SCF incomplete : -0.194505E-06 -0.525769E-07 0.589238E-07 + Pulay + GGA : 0.175320E-04 -0.156880E+00 0.422192E-01 + Van der Waals : -0.180994E-06 -0.127503E-03 0.274044E-03 + ---------------------------------------------------------------- + Total forces( 3) : -0.227092E-06 -0.383092E-04 0.355390E-03 + atom # 4 + Hellmann-Feynman : -0.204115E-04 -0.506220E-04 -0.177484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176592E-08 0.126506E-06 -0.153503E-02 + Hartree pot. SCF incomplete : 0.369415E-07 0.449835E-08 0.672829E-06 + Pulay + GGA : 0.195042E-04 0.923443E-05 0.149827E+00 + Van der Waals : -0.777688E-07 -0.661548E-06 -0.325443E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.946291E-06 -0.419181E-04 -0.324457E-01 + atom # 5 + Hellmann-Feynman : 0.792435E-01 0.456331E-01 -0.700336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208905E-05 0.247264E-05 -0.164660E-04 + Hartree pot. SCF incomplete : -0.648345E-07 -0.625795E-07 0.642615E-06 + Pulay + GGA : -0.764754E-01 -0.440541E-01 0.654644E+00 + Van der Waals : 0.130052E-04 0.764774E-05 -0.511506E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.278309E-02 0.158901E-02 -0.462187E-01 + atom # 6 + Hellmann-Feynman : -0.225443E-05 0.166712E-02 0.533812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498259E-07 0.136956E-04 0.110344E-03 + Hartree pot. SCF incomplete : 0.792160E-06 0.507297E-06 -0.946384E-06 + Pulay + GGA : -0.306834E-05 -0.144080E-02 -0.533493E+00 + Van der Waals : -0.146325E-06 -0.148299E-04 -0.407759E-03 + ---------------------------------------------------------------- + Total forces( 6) : -0.462710E-05 0.225697E-03 0.202527E-04 + atom # 7 + Hellmann-Feynman : -0.248249E-04 -0.131909E-03 0.560379E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127091E-07 0.283124E-06 0.236018E-03 + Hartree pot. SCF incomplete : -0.811106E-06 -0.448588E-06 -0.339510E-06 + Pulay + GGA : 0.251517E-04 0.136069E-03 -0.559742E+00 + Van der Waals : 0.841433E-08 0.284768E-05 -0.222444E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.488656E-06 0.684284E-05 0.649735E-03 + atom # 8 + Hellmann-Feynman : 0.324126E-01 0.185906E-01 -0.527336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112854E-04 0.653207E-05 -0.149983E-03 + Hartree pot. SCF incomplete : -0.201650E-05 -0.108003E-05 -0.394327E-06 + Pulay + GGA : -0.323141E-01 -0.185259E-01 0.527688E+00 + Van der Waals : -0.309849E-04 -0.157796E-04 0.470817E-03 + ---------------------------------------------------------------- + Total forces( 8) : 0.768081E-04 0.543342E-04 0.672093E-03 + atom # 9 + Hellmann-Feynman : -0.190876E-04 0.202510E+00 0.662638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395905E-08 -0.600662E-05 0.352584E-03 + Hartree pot. SCF incomplete : -0.162085E-06 0.646844E-06 -0.108668E-05 + Pulay + GGA : 0.205843E-04 -0.201624E+00 -0.668053E+00 + Van der Waals : -0.245980E-06 -0.193561E-03 0.177820E-03 + ---------------------------------------------------------------- + Total forces( 9) : 0.109265E-05 0.686706E-03 -0.488636E-02 + atom # 10 + Hellmann-Feynman : -0.285986E-05 -0.406725E-04 -0.435550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332860E-07 -0.473211E-06 -0.260605E-03 + Hartree pot. SCF incomplete : 0.369918E-07 0.707672E-08 -0.532010E-06 + Pulay + GGA : 0.158488E-05 0.564850E-04 0.434233E+00 + Van der Waals : 0.951434E-07 -0.150332E-05 0.184802E-03 + ---------------------------------------------------------------- + Total forces( 10) : -0.110956E-05 0.138431E-04 -0.139375E-02 + atom # 11 + Hellmann-Feynman : 0.383214E-01 0.221203E-01 0.137613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267777E-04 -0.166362E-04 -0.155345E-03 + Hartree pot. SCF incomplete : 0.514210E-06 0.292309E-06 -0.268568E-06 + Pulay + GGA : -0.378691E-01 -0.218392E-01 -0.140433E+00 + Van der Waals : -0.693493E-04 -0.415875E-04 -0.841019E-05 + ---------------------------------------------------------------- + Total forces( 11) : 0.356760E-03 0.223124E-03 -0.298429E-02 + atom # 12 + Hellmann-Feynman : 0.425284E-03 -0.528252E+01 -0.525533E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119474E-05 0.125156E-01 0.167831E-01 + Hartree pot. SCF incomplete : -0.131293E-06 -0.250095E-06 0.506613E-06 + Pulay + GGA : -0.557714E-03 0.527842E+01 0.531634E+01 + Van der Waals : 0.129039E-03 -0.250838E-03 -0.860455E-01 + ---------------------------------------------------------------- + Total forces( 12) : -0.232792E-05 0.816518E-02 -0.824819E-02 + atom # 13 + Hellmann-Feynman : -0.110564E-03 -0.367945E-03 0.574572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129953E-06 0.662743E-06 0.157767E-02 + Hartree pot. SCF incomplete : -0.192662E-06 -0.108036E-06 0.328535E-05 + Pulay + GGA : 0.110715E-03 0.338986E-03 -0.583554E+00 + Van der Waals : -0.264062E-06 0.426708E-04 0.199090E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.434913E-06 0.142663E-04 -0.541013E-02 + atom # 14 + Hellmann-Feynman : -0.747109E-01 -0.435183E-01 -0.248259E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912977E-03 -0.517264E-03 -0.132569E-01 + Hartree pot. SCF incomplete : 0.190540E-06 0.103054E-06 0.746459E-06 + Pulay + GGA : 0.780701E-01 0.454151E-01 0.253518E+01 + Van der Waals : -0.345098E-02 -0.193936E-02 -0.423060E-01 + ---------------------------------------------------------------- + Total forces( 14) : -0.100456E-02 -0.559809E-03 -0.297535E-02 + atom # 15 + Hellmann-Feynman : -0.100798E+00 0.112247E+00 0.197718E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189685E-03 -0.233303E-03 0.489320E-02 + Hartree pot. SCF incomplete : 0.112074E-06 0.317927E-07 -0.134872E-05 + Pulay + GGA : 0.966861E-01 -0.107240E+00 -0.198645E+01 + Van der Waals : 0.371412E-04 -0.363720E-04 0.585337E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.388466E-02 0.473731E-02 0.541581E-01 + atom # 16 + Hellmann-Feynman : -0.144330E-04 0.118370E+00 0.143946E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.488554E-07 -0.718437E-03 -0.982685E-03 + Hartree pot. SCF incomplete : -0.344765E-06 -0.594405E-06 0.279102E-05 + Pulay + GGA : 0.139060E-04 -0.112241E+00 -0.144556E+02 + Van der Waals : -0.396785E-04 0.893023E-04 0.885455E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.405014E-04 0.549914E-02 0.265444E-01 + atom # 17 + Hellmann-Feynman : -0.726515E-01 -0.215772E-01 -0.102480E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115333E-04 0.207550E-04 -0.974505E-04 + Hartree pot. SCF incomplete : 0.659525E-07 -0.384826E-06 -0.902530E-07 + Pulay + GGA : 0.726386E-01 0.215773E-01 0.102630E+00 + Van der Waals : 0.282362E-04 -0.294430E-06 0.221338E-03 + ---------------------------------------------------------------- + Total forces( 17) : 0.269095E-04 0.201893E-04 0.273912E-03 + atom # 18 + Hellmann-Feynman : -0.634648E-01 0.510295E-01 -0.185016E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386268E-05 0.202243E-04 -0.155034E-02 + Hartree pot. SCF incomplete : -0.401438E-08 0.884931E-06 0.115372E-05 + Pulay + GGA : 0.611413E-01 -0.484253E-01 0.153268E+00 + Van der Waals : -0.558626E-06 0.460437E-05 -0.325691E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.232793E-02 0.262987E-02 -0.365535E-01 + atom # 19 + Hellmann-Feynman : -0.129931E-04 0.921124E-02 -0.646264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.937351E-08 0.211190E-04 -0.722714E-05 + Hartree pot. SCF incomplete : 0.256528E-06 -0.369387E-06 0.751673E-06 + Pulay + GGA : 0.116991E-04 -0.816822E-02 0.602412E+00 + Van der Waals : -0.242084E-06 0.298310E-04 -0.513205E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.128891E-05 0.109360E-02 -0.443712E-01 + atom # 20 + Hellmann-Feynman : -0.604615E-01 -0.640378E-01 0.497209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.522040E-05 0.317328E-05 0.110610E-03 + Hartree pot. SCF incomplete : 0.631953E-06 -0.123755E-06 -0.487829E-06 + Pulay + GGA : 0.602807E-01 0.643665E-01 -0.496653E+00 + Van der Waals : 0.399383E-04 0.497402E-04 -0.427782E-03 + ---------------------------------------------------------------- + Total forces( 20) : -0.135010E-03 0.381456E-03 0.238137E-03 + atom # 21 + Hellmann-Feynman : -0.321132E-01 0.149630E-01 0.496338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657922E-05 -0.602717E-05 0.203906E-03 + Hartree pot. SCF incomplete : -0.249516E-07 -0.347906E-06 -0.294100E-06 + Pulay + GGA : 0.320268E-01 -0.149464E-01 -0.495757E+00 + Van der Waals : 0.295421E-04 -0.339713E-04 -0.203398E-03 + ---------------------------------------------------------------- + Total forces( 21) : -0.634640E-04 -0.237703E-04 0.582010E-03 + atom # 22 + Hellmann-Feynman : 0.366634E-05 -0.454279E-01 -0.505280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433462E-09 -0.753985E-05 -0.141842E-03 + Hartree pot. SCF incomplete : -0.120811E-05 -0.278703E-06 -0.599825E-06 + Pulay + GGA : -0.312562E-05 0.455624E-01 0.505465E+00 + Van der Waals : 0.127464E-06 -0.121239E-04 0.460007E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.539495E-06 0.114550E-03 0.503300E-03 + atom # 23 + Hellmann-Feynman : 0.914454E-01 0.293449E-01 0.785099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115110E-04 -0.185488E-04 0.351119E-03 + Hartree pot. SCF incomplete : -0.302745E-06 -0.181534E-06 -0.269091E-06 + Pulay + GGA : -0.914451E-01 -0.282337E-01 -0.787650E+00 + Van der Waals : 0.421628E-04 -0.183574E-03 0.490534E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.537179E-04 0.908833E-03 -0.170942E-02 + atom # 24 + Hellmann-Feynman : 0.400883E-01 -0.430148E-01 -0.514995E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233452E-04 -0.506481E-06 -0.248032E-03 + Hartree pot. SCF incomplete : -0.587849E-08 0.169430E-06 -0.792098E-06 + Pulay + GGA : -0.403244E-01 0.435033E-01 0.514224E+00 + Van der Waals : -0.217874E-04 0.227162E-04 0.262507E-03 + ---------------------------------------------------------------- + Total forces( 24) : -0.234543E-03 0.510895E-03 -0.757063E-03 + atom # 25 + Hellmann-Feynman : 0.150190E-04 -0.607530E-01 0.856637E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191344E-07 -0.149242E-04 -0.169977E-03 + Hartree pot. SCF incomplete : 0.266090E-06 -0.255897E-06 -0.461959E-06 + Pulay + GGA : -0.159584E-04 0.619604E-01 -0.877761E-01 + Van der Waals : 0.168624E-06 0.534456E-04 0.189273E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.485580E-06 0.124563E-02 -0.209355E-02 + atom # 26 + Hellmann-Feynman : 0.185407E+00 -0.370416E+00 -0.145753E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190792E-02 -0.748733E-03 0.445932E-02 + Hartree pot. SCF incomplete : -0.648818E-06 0.866740E-07 0.157469E-06 + Pulay + GGA : -0.189241E+00 0.376830E+00 0.146525E+02 + Van der Waals : 0.278739E-02 -0.678983E-02 -0.829896E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.861145E-03 -0.112440E-02 -0.130716E-02 + atom # 27 + Hellmann-Feynman : -0.746037E-01 0.278207E+00 0.241044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116566E-03 0.173386E-03 0.205481E-02 + Hartree pot. SCF incomplete : -0.152470E-06 -0.237281E-06 0.218373E-05 + Pulay + GGA : 0.746697E-01 -0.278126E+00 -0.248914E+00 + Van der Waals : 0.275009E-03 -0.507573E-03 0.279009E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.457364E-03 -0.254266E-03 -0.302281E-02 + atom # 28 + Hellmann-Feynman : 0.554251E-04 -0.909013E+00 -0.120548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160943E-05 0.215050E-03 -0.468438E-02 + Hartree pot. SCF incomplete : -0.414963E-07 -0.139407E-05 0.995773E-06 + Pulay + GGA : -0.325226E-04 0.909006E+00 0.126226E+01 + Van der Waals : -0.260902E-04 -0.154815E-02 -0.538746E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.161973E-05 -0.134098E-02 -0.178317E-02 + atom # 29 + Hellmann-Feynman : -0.311115E-03 0.178803E-01 0.191466E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223177E-03 -0.425376E-04 0.533405E-02 + Hartree pot. SCF incomplete : 0.316262E-06 -0.155846E-06 -0.132851E-05 + Pulay + GGA : -0.983218E-04 -0.177775E-01 -0.192333E+01 + Van der Waals : 0.349570E-04 -0.354521E-04 0.586114E-01 + ---------------------------------------------------------------- + Total forces( 29) : -0.150987E-03 0.246564E-04 0.552806E-01 + atom # 30 + Hellmann-Feynman : -0.255166E-01 0.133673E+00 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420569E-04 -0.761868E-03 -0.199428E-02 + Hartree pot. SCF incomplete : -0.684050E-06 0.590124E-06 0.236775E-05 + Pulay + GGA : 0.236913E-01 -0.128481E+00 -0.144316E+02 + Van der Waals : -0.467982E-04 0.905119E-04 0.884823E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.183074E-02 0.452183E-02 0.206844E-01 + atom # 31 + Hellmann-Feynman : 0.587007E-01 -0.217907E-01 -0.141594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769638E-05 0.475870E-05 -0.784481E-04 + Hartree pot. SCF incomplete : -0.682230E-06 -0.500278E-06 0.250811E-06 + Pulay + GGA : -0.586619E-01 0.218093E-01 0.141667E+00 + Van der Waals : -0.577604E-04 0.297747E-05 0.195196E-03 + ---------------------------------------------------------------- + Total forces( 31) : -0.118696E-04 0.258567E-04 0.190890E-03 + atom # 32 + Hellmann-Feynman : -0.254492E-01 0.499233E-01 -0.208031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262578E-04 0.132742E-04 -0.153418E-02 + Hartree pot. SCF incomplete : 0.317290E-06 0.466387E-07 0.992195E-06 + Pulay + GGA : 0.241464E-01 -0.487220E-01 0.177625E+00 + Van der Waals : -0.138098E-05 0.751628E-05 -0.326919E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.133013E-02 0.122213E-02 -0.352085E-01 + atom # 33 + Hellmann-Feynman : -0.416709E-02 0.653092E-01 -0.668795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.926356E-06 -0.138397E-05 0.249119E-05 + Hartree pot. SCF incomplete : 0.547440E-06 -0.805776E-07 0.665400E-06 + Pulay + GGA : 0.545466E-02 -0.639409E-01 0.626766E+00 + Van der Waals : -0.649234E-05 -0.911253E-05 -0.487471E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.128070E-02 0.135777E-02 -0.425131E-01 + atom # 34 + Hellmann-Feynman : 0.297581E-01 0.205542E-01 0.537771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239137E-05 0.187279E-04 0.873689E-04 + Hartree pot. SCF incomplete : 0.345701E-06 0.376592E-07 0.700303E-07 + Pulay + GGA : -0.300726E-01 -0.204172E-01 -0.536710E+00 + Van der Waals : 0.342289E-04 -0.374991E-04 -0.441567E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.282342E-03 0.118226E-03 0.706671E-03 + atom # 35 + Hellmann-Feynman : 0.144562E-01 -0.561825E-02 0.451173E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405881E-05 -0.155937E-04 0.171443E-03 + Hartree pot. SCF incomplete : 0.243385E-06 0.195976E-06 -0.252646E-07 + Pulay + GGA : -0.144735E-01 0.568207E-02 -0.450612E+00 + Van der Waals : 0.397627E-04 0.161593E-04 -0.154330E-03 + ---------------------------------------------------------------- + Total forces( 35) : 0.186894E-04 0.645862E-04 0.578090E-03 + atom # 36 + Hellmann-Feynman : -0.503722E-01 0.339912E-01 -0.453375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433130E-05 -0.352636E-05 -0.123107E-03 + Hartree pot. SCF incomplete : 0.773816E-07 0.466297E-06 -0.909809E-06 + Pulay + GGA : 0.502739E-01 -0.338329E-01 0.453818E+00 + Van der Waals : 0.363617E-04 -0.362503E-04 0.374571E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.661834E-04 0.119054E-03 0.693369E-03 + atom # 37 + Hellmann-Feynman : 0.675570E-01 -0.102267E+00 0.595897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104568E-04 0.124459E-05 0.260306E-03 + Hartree pot. SCF incomplete : 0.195363E-06 -0.115595E-06 0.425889E-06 + Pulay + GGA : -0.678118E-01 0.102588E+00 -0.596161E+00 + Van der Waals : -0.738865E-04 0.122142E-03 0.337279E-03 + ---------------------------------------------------------------- + Total forces( 37) : -0.318028E-03 0.444302E-03 0.333700E-03 + atom # 38 + Hellmann-Feynman : -0.836838E-02 0.574384E-01 -0.489201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.525069E-05 -0.921739E-05 -0.229580E-03 + Hartree pot. SCF incomplete : -0.662811E-07 -0.122792E-06 -0.786354E-06 + Pulay + GGA : 0.810203E-02 -0.570008E-01 0.489695E+00 + Van der Waals : 0.106518E-03 -0.545065E-04 0.241613E-03 + ---------------------------------------------------------------- + Total forces( 38) : -0.154647E-03 0.373772E-03 0.504356E-03 + atom # 39 + Hellmann-Feynman : -0.104826E+00 0.464736E-01 0.149952E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188568E-04 0.402253E-05 -0.130345E-03 + Hartree pot. SCF incomplete : 0.223644E-06 -0.124431E-06 -0.323766E-06 + Pulay + GGA : 0.104574E+00 -0.454571E-01 -0.150336E+00 + Van der Waals : 0.140488E-03 -0.769036E-04 0.207054E-03 + ---------------------------------------------------------------- + Total forces( 39) : -0.130186E-03 0.943550E-03 -0.308171E-03 + atom # 40 + Hellmann-Feynman : 0.239031E-01 -0.106340E+00 -0.141811E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485896E-04 -0.402689E-04 0.639075E-02 + Hartree pot. SCF incomplete : 0.495273E-06 -0.815845E-07 0.131436E-05 + Pulay + GGA : -0.231946E-01 0.105936E+00 0.142634E+02 + Van der Waals : -0.440926E-04 0.327160E-03 -0.884879E-01 + ---------------------------------------------------------------- + Total forces( 40) : 0.616349E-03 -0.117686E-03 0.199118E-03 + atom # 41 + Hellmann-Feynman : 0.941572E-01 -0.179126E+00 0.266622E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199914E-04 0.104635E-04 0.184264E-02 + Hartree pot. SCF incomplete : -0.355025E-07 0.616725E-07 0.111136E-05 + Pulay + GGA : -0.938859E-01 0.179303E+00 -0.271430E+00 + Van der Waals : -0.166963E-04 0.244164E-03 0.247825E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.234515E-03 0.431778E-03 -0.485550E-03 + atom # 42 + Hellmann-Feynman : 0.269908E-01 -0.941140E-01 -0.211082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.978838E-03 0.857014E-03 -0.696531E-02 + Hartree pot. SCF incomplete : -0.330269E-06 0.280140E-06 0.644530E-07 + Pulay + GGA : -0.276625E-01 0.930458E-01 0.217535E+01 + Van der Waals : 0.714884E-04 0.131841E-03 -0.579922E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.378234E-03 -0.790349E-04 -0.423872E-03 + atom # 43 + Hellmann-Feynman : 0.151448E-01 -0.897206E-02 0.191483E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.909730E-04 0.185989E-03 0.533375E-02 + Hartree pot. SCF incomplete : 0.501258E-08 0.348746E-06 -0.130781E-05 + Pulay + GGA : -0.152571E-01 0.856250E-02 -0.192349E+01 + Van der Waals : 0.258117E-04 -0.187680E-04 0.586126E-01 + ---------------------------------------------------------------- + Total forces( 43) : 0.442120E-05 -0.241988E-03 0.552939E-01 + atom # 44 + Hellmann-Feynman : 0.444584E-01 0.257940E-01 0.142751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201434E-03 -0.157111E-03 -0.300545E-02 + Hartree pot. SCF incomplete : 0.659105E-06 0.363900E-06 0.214803E-05 + Pulay + GGA : -0.428853E-01 -0.248876E-01 -0.143426E+02 + Van der Waals : -0.190997E-04 0.337056E-04 0.884437E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.135319E-02 0.783349E-03 0.179344E-01 + atom # 45 + Hellmann-Feynman : 0.105009E-01 0.617164E-01 -0.141471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.759237E-05 0.552341E-05 -0.783644E-04 + Hartree pot. SCF incomplete : -0.738791E-06 -0.343752E-06 0.191914E-06 + Pulay + GGA : -0.104689E-01 -0.616884E-01 0.141541E+00 + Van der Waals : -0.238712E-04 -0.511401E-04 0.194965E-03 + ---------------------------------------------------------------- + Total forces( 45) : 0.149339E-04 -0.179588E-04 0.187062E-03 + atom # 46 + Hellmann-Feynman : -0.308998E-01 -0.178188E-01 -0.193635E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227146E-06 0.276378E-07 -0.151605E-02 + Hartree pot. SCF incomplete : 0.282533E-06 0.181392E-06 0.514868E-06 + Pulay + GGA : 0.286538E-01 0.164775E-01 0.165863E+00 + Van der Waals : 0.191495E-05 0.177640E-05 -0.328327E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.224405E-02 -0.133931E-02 -0.325705E-01 + atom # 47 + Hellmann-Feynman : 0.932369E-02 0.540295E-02 -0.759548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388232E-05 -0.107757E-05 0.170273E-04 + Hartree pot. SCF incomplete : 0.228349E-06 0.160751E-06 0.286797E-06 + Pulay + GGA : -0.814843E-02 -0.473838E-02 0.715987E+00 + Van der Waals : -0.177896E-04 -0.104752E-04 -0.460530E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.115381E-02 0.653171E-03 -0.440041E-01 + atom # 48 + Hellmann-Feynman : 0.325885E-01 0.155462E-01 0.537806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150564E-04 -0.114402E-04 0.875035E-04 + Hartree pot. SCF incomplete : 0.180136E-06 0.273782E-06 0.796338E-07 + Pulay + GGA : -0.326418E-01 -0.158595E-01 -0.536742E+00 + Van der Waals : -0.428266E-05 0.429157E-04 -0.444611E-03 + ---------------------------------------------------------------- + Total forces( 48) : -0.422715E-04 -0.281565E-03 0.706559E-03 + atom # 49 + Hellmann-Feynman : -0.234760E-01 -0.134804E-01 0.459982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.782838E-05 -0.405289E-05 0.203780E-03 + Hartree pot. SCF incomplete : 0.740035E-06 0.398498E-06 -0.422613E-07 + Pulay + GGA : 0.234320E-01 0.134629E-01 -0.459445E+00 + Van der Waals : 0.798518E-04 0.429580E-04 -0.236993E-03 + ---------------------------------------------------------------- + Total forces( 49) : 0.288119E-04 0.217180E-04 0.503739E-03 + atom # 50 + Hellmann-Feynman : 0.971644E-01 0.561456E-01 -0.466633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102402E-04 -0.587308E-05 -0.117905E-03 + Hartree pot. SCF incomplete : -0.613913E-07 -0.828571E-07 -0.126036E-05 + Pulay + GGA : -0.972076E-01 -0.561608E-01 0.466892E+00 + Van der Waals : -0.588734E-04 -0.358180E-04 0.487354E-03 + ---------------------------------------------------------------- + Total forces( 50) : -0.112437E-03 -0.570442E-04 0.626446E-03 + atom # 51 + Hellmann-Feynman : -0.548627E-01 0.109584E+00 0.596030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641003E-05 0.832120E-05 0.260310E-03 + Hartree pot. SCF incomplete : 0.521034E-08 0.213844E-06 0.418551E-06 + Pulay + GGA : 0.549888E-01 -0.109936E+00 -0.596298E+00 + Van der Waals : 0.855852E-04 -0.128297E-03 0.338030E-03 + ---------------------------------------------------------------- + Total forces( 51) : 0.218146E-03 -0.471417E-03 0.330212E-03 + atom # 52 + Hellmann-Feynman : 0.439805E-01 0.255146E-01 -0.462217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174808E-04 0.929401E-05 -0.292334E-03 + Hartree pot. SCF incomplete : 0.126657E-06 0.908455E-07 -0.396407E-06 + Pulay + GGA : -0.442424E-01 -0.256472E-01 0.463544E+00 + Van der Waals : 0.373778E-04 0.985711E-05 0.184839E-03 + ---------------------------------------------------------------- + Total forces( 52) : -0.207002E-03 -0.113370E-03 0.121864E-02 + atom # 53 + Hellmann-Feynman : 0.329612E-01 0.190906E-01 0.177576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299451E-05 0.401469E-06 -0.149563E-03 + Hartree pot. SCF incomplete : -0.803474E-07 -0.339008E-07 -0.147316E-06 + Pulay + GGA : -0.331419E-01 -0.191704E-01 -0.177082E+00 + Van der Waals : -0.226524E-04 -0.206428E-04 -0.932250E-04 + ---------------------------------------------------------------- + Total forces( 53) : -0.200383E-03 -0.100099E-03 0.250484E-03 + atom # 54 + Hellmann-Feynman : -0.800373E-01 0.737365E-01 -0.141809E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.889468E-04 0.355343E-04 0.637570E-02 + Hartree pot. SCF incomplete : 0.167855E-06 0.465334E-06 0.132493E-05 + Pulay + GGA : 0.800154E-01 -0.729092E-01 0.142632E+02 + Van der Waals : 0.301196E-03 -0.243718E-03 -0.884972E-01 + ---------------------------------------------------------------- + Total forces( 54) : 0.190514E-03 0.619535E-03 0.202321E-03 + atom # 55 + Hellmann-Feynman : 0.264050E-01 0.151362E-01 0.194376E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.359769E-04 -0.211949E-04 0.200864E-02 + Hartree pot. SCF incomplete : 0.221861E-06 0.131748E-06 0.709713E-06 + Pulay + GGA : -0.266923E-01 -0.152801E-01 -0.198191E+00 + Van der Waals : -0.195135E-04 -0.175163E-04 0.298837E-02 + ---------------------------------------------------------------- + Total forces( 55) : -0.342569E-03 -0.182506E-03 0.118301E-02 + atom # 56 + Hellmann-Feynman : -0.416939E-01 -0.243302E-01 -0.174946E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574301E-03 0.341946E-03 -0.663146E-02 + Hartree pot. SCF incomplete : 0.327377E-06 0.188277E-06 -0.112326E-06 + Pulay + GGA : 0.409916E-01 0.238631E-01 0.181488E+01 + Van der Waals : 0.142945E-03 0.146212E-03 -0.581187E-01 + ---------------------------------------------------------------- + Total forces( 56) : 0.152419E-04 0.212427E-04 0.667479E-03 + atom # 57 + Hellmann-Feynman : 0.465437E-01 -0.143188E+00 0.197719E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.908533E-04 0.252103E-03 0.489339E-02 + Hartree pot. SCF incomplete : 0.754603E-07 0.699167E-07 -0.129900E-05 + Pulay + GGA : -0.442661E-01 0.137123E+00 -0.198646E+01 + Van der Waals : 0.271288E-04 -0.183783E-04 0.585361E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.221387E-02 -0.583056E-02 0.541591E-01 + atom # 58 + Hellmann-Feynman : 0.103120E+00 -0.885622E-01 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603397E-03 0.355706E-03 -0.199424E-02 + Hartree pot. SCF incomplete : 0.170222E-06 -0.917844E-06 0.235393E-05 + Pulay + GGA : -0.995321E-01 0.843854E-01 -0.144316E+02 + Van der Waals : 0.180402E-04 -0.179561E-04 0.884829E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.300250E-02 -0.383993E-02 0.206826E-01 + atom # 59 + Hellmann-Feynman : -0.551889E-01 -0.521831E-01 -0.102436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232812E-04 0.989966E-06 -0.974844E-04 + Hartree pot. SCF incomplete : -0.262524E-06 0.268207E-06 -0.150665E-06 + Pulay + GGA : 0.551786E-01 0.521705E-01 0.102595E+00 + Van der Waals : 0.143915E-04 0.272396E-04 0.218025E-03 + ---------------------------------------------------------------- + Total forces( 59) : 0.271744E-04 0.158906E-04 0.279590E-03 + atom # 60 + Hellmann-Feynman : 0.302450E-01 -0.469055E-01 -0.208212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.167411E-05 -0.291605E-04 -0.153402E-02 + Hartree pot. SCF incomplete : 0.197528E-06 0.253750E-06 0.102962E-05 + Pulay + GGA : -0.298293E-01 0.451188E-01 0.177801E+00 + Van der Waals : 0.559185E-05 -0.396657E-05 -0.327039E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.419835E-03 -0.181956E-02 -0.352141E-01 + atom # 61 + Hellmann-Feynman : 0.544374E-01 -0.361387E-01 -0.668957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262176E-05 0.196871E-05 0.280347E-05 + Hartree pot. SCF incomplete : 0.205892E-06 0.530634E-06 0.655990E-06 + Pulay + GGA : -0.525956E-01 0.365485E-01 0.626918E+00 + Van der Waals : -0.119698E-04 0.416278E-06 -0.487851E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.182742E-02 0.412681E-03 -0.425238E-01 + atom # 62 + Hellmann-Feynman : -0.858899E-01 -0.203186E-01 0.497249E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.552213E-05 0.321913E-05 0.111357E-03 + Hartree pot. SCF incomplete : 0.183069E-06 0.615738E-06 -0.422089E-06 + Pulay + GGA : 0.860808E-01 0.200095E-01 -0.496691E+00 + Van der Waals : 0.612644E-04 0.186182E-04 -0.430157E-03 + ---------------------------------------------------------------- + Total forces( 62) : 0.257852E-03 -0.286619E-03 0.238779E-03 + atom # 63 + Hellmann-Feynman : 0.221648E-02 0.154800E-01 0.451210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153772E-04 0.478439E-05 0.171609E-03 + Hartree pot. SCF incomplete : 0.314419E-06 0.934416E-07 -0.171613E-07 + Pulay + GGA : -0.218685E-02 -0.155106E-01 -0.450647E+00 + Van der Waals : 0.368634E-04 0.267039E-04 -0.156775E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.514381E-04 0.101275E-05 0.577997E-03 + atom # 64 + Hellmann-Feynman : 0.430421E-02 -0.606462E-01 -0.453422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.468078E-05 -0.237437E-05 -0.122944E-03 + Hartree pot. SCF incomplete : 0.442268E-06 -0.221275E-06 -0.881304E-06 + Pulay + GGA : -0.422918E-02 0.605012E-01 0.453873E+00 + Van der Waals : -0.655467E-05 0.502400E-04 0.371526E-03 + ---------------------------------------------------------------- + Total forces( 64) : 0.642413E-04 -0.974099E-04 0.699386E-03 + atom # 65 + Hellmann-Feynman : 0.711343E-01 0.644576E-01 0.785126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133985E-04 0.235010E-04 0.349543E-03 + Hartree pot. SCF incomplete : -0.316681E-06 -0.178317E-06 -0.269335E-06 + Pulay + GGA : -0.701991E-01 -0.650094E-01 -0.787669E+00 + Van der Waals : -0.106172E-03 0.133268E-03 0.473350E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.815288E-03 -0.395192E-03 -0.172086E-02 + atom # 66 + Hellmann-Feynman : 0.454993E-01 -0.359277E-01 -0.489226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.493079E-05 0.909662E-05 -0.229065E-03 + Hartree pot. SCF incomplete : -0.152188E-06 0.476022E-08 -0.795361E-06 + Pulay + GGA : -0.452583E-01 0.354992E-01 0.489721E+00 + Van der Waals : 0.765490E-05 0.122491E-03 0.241559E-03 + ---------------------------------------------------------------- + Total forces( 66) : 0.243546E-03 -0.296987E-03 0.507553E-03 + atom # 67 + Hellmann-Feynman : -0.120495E-01 -0.114057E+00 0.149959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.663726E-05 -0.180251E-04 -0.131246E-03 + Hartree pot. SCF incomplete : 0.437110E-08 0.257727E-06 -0.337705E-06 + Pulay + GGA : 0.127914E-01 0.113345E+00 -0.150346E+00 + Van der Waals : 0.162887E-04 0.166762E-03 0.213119E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.751519E-03 -0.562923E-03 -0.305351E-03 + atom # 68 + Hellmann-Feynman : -0.228293E+00 0.345366E+00 -0.145744E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.318006E-03 0.208722E-02 0.443509E-02 + Hartree pot. SCF incomplete : -0.261331E-06 -0.613487E-06 0.148246E-06 + Pulay + GGA : 0.231905E+00 -0.351782E+00 0.146517E+02 + Van der Waals : -0.447112E-02 0.567179E-02 -0.830430E-01 + ---------------------------------------------------------------- + Total forces( 68) : -0.541409E-03 0.134175E-02 -0.129980E-02 + atom # 69 + Hellmann-Feynman : -0.108097E+00 0.171147E+00 0.266880E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155985E-05 -0.245134E-04 0.184279E-02 + Hartree pot. SCF incomplete : 0.265369E-07 -0.711632E-07 0.111637E-05 + Pulay + GGA : 0.108341E+00 -0.170966E+00 -0.271707E+00 + Van der Waals : 0.226351E-03 -0.154340E-03 0.249903E-02 + ---------------------------------------------------------------- + Total forces( 69) : 0.472317E-03 0.246926E-05 -0.483430E-03 + atom # 70 + Hellmann-Feynman : -0.678590E-01 0.700342E-01 -0.211080E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121434E-02 0.447852E-03 -0.697751E-02 + Hartree pot. SCF incomplete : 0.663373E-07 -0.419050E-06 0.713180E-07 + Pulay + GGA : 0.666421E-01 -0.701689E-01 0.217535E+01 + Van der Waals : 0.122158E-03 0.704669E-04 -0.579871E-01 + ---------------------------------------------------------------- + Total forces( 70) : 0.119682E-03 0.383149E-03 -0.407399E-03 + atom # 71 + Hellmann-Feynman : 0.105930E+00 -0.609685E-01 0.196212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101564E-03 0.397173E-04 0.459871E-02 + Hartree pot. SCF incomplete : 0.875184E-06 -0.115341E-06 -0.779581E-06 + Pulay + GGA : -0.103491E+00 0.595613E-01 -0.197284E+01 + Van der Waals : 0.154386E-04 -0.101498E-04 0.584631E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.235385E-02 -0.137772E-02 0.523426E-01 + atom # 72 + Hellmann-Feynman : 0.102499E+00 -0.591477E-01 0.143945E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.587504E-03 0.298229E-03 -0.983271E-03 + Hartree pot. SCF incomplete : -0.700584E-06 0.637578E-08 0.277893E-05 + Pulay + GGA : -0.971949E-01 0.560766E-01 -0.144556E+02 + Van der Waals : 0.210234E-04 -0.122055E-04 0.885457E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.473696E-02 -0.278506E-02 0.265405E-01 + atom # 73 + Hellmann-Feynman : 0.135905E+00 -0.785596E-01 -0.420051E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314501E-04 -0.172739E-04 -0.137784E-03 + Hartree pot. SCF incomplete : -0.142847E-06 -0.108189E-06 0.461269E-07 + Pulay + GGA : -0.135863E+00 0.785356E-01 0.422247E-01 + Van der Waals : -0.109920E-03 0.648431E-04 0.272685E-03 + ---------------------------------------------------------------- + Total forces( 73) : -0.359334E-04 0.234478E-04 0.354562E-03 + atom # 74 + Hellmann-Feynman : 0.125536E-01 -0.806462E-01 -0.184856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155139E-04 -0.132079E-04 -0.155019E-02 + Hartree pot. SCF incomplete : 0.768175E-06 -0.453158E-06 0.118653E-05 + Pulay + GGA : -0.114182E-01 0.772661E-01 0.153113E+00 + Van der Waals : 0.420207E-05 -0.335808E-05 -0.325741E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.115594E-02 -0.339709E-02 -0.365490E-01 + atom # 75 + Hellmann-Feynman : 0.785916E-02 -0.460045E-02 -0.646250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.170721E-04 -0.858468E-05 -0.690998E-05 + Hartree pot. SCF incomplete : -0.169023E-06 0.391623E-06 0.721998E-06 + Pulay + GGA : -0.694254E-02 0.405849E-02 0.602399E+00 + Van der Waals : 0.251457E-04 -0.144340E-04 -0.513687E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.958674E-03 -0.564589E-03 -0.443715E-01 + atom # 76 + Hellmann-Feynman : 0.144562E-02 -0.776229E-03 0.533937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116253E-04 -0.655935E-05 0.110555E-03 + Hartree pot. SCF incomplete : 0.843888E-06 0.412830E-06 -0.909243E-06 + Pulay + GGA : -0.125668E-02 0.673666E-03 -0.533620E+00 + Van der Waals : -0.164975E-04 0.895070E-05 -0.404708E-03 + ---------------------------------------------------------------- + Total forces( 76) : 0.184918E-03 -0.997584E-04 0.224726E-04 + atom # 77 + Hellmann-Feynman : -0.302572E-02 -0.352513E-01 0.496302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.844921E-05 -0.190891E-05 0.204110E-03 + Hartree pot. SCF incomplete : -0.334972E-06 0.179805E-06 -0.328845E-06 + Pulay + GGA : 0.298822E-02 0.351648E-01 -0.495715E+00 + Van der Waals : -0.151850E-04 0.447803E-04 -0.206179E-03 + ---------------------------------------------------------------- + Total forces( 77) : -0.614703E-04 -0.433992E-04 0.584728E-03 + atom # 78 + Hellmann-Feynman : -0.394785E-01 0.228696E-01 -0.505337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.620203E-05 0.377999E-05 -0.141508E-03 + Hartree pot. SCF incomplete : -0.897380E-06 -0.909800E-06 -0.551089E-06 + Pulay + GGA : 0.395888E-01 -0.229274E-01 0.505526E+00 + Van der Waals : -0.141864E-04 0.840301E-05 0.457814E-03 + ---------------------------------------------------------------- + Total forces( 78) : 0.889358E-04 -0.465087E-04 0.504345E-03 + atom # 79 + Hellmann-Feynman : 0.175629E+00 -0.101480E+00 0.662680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.531296E-05 0.570080E-05 0.354312E-03 + Hartree pot. SCF incomplete : 0.460027E-06 -0.456875E-06 -0.107545E-05 + Pulay + GGA : -0.174873E+00 0.101036E+00 -0.668082E+00 + Van der Waals : -0.164145E-03 0.122395E-03 0.158553E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.586662E-03 -0.316993E-03 -0.488984E-02 + atom # 80 + Hellmann-Feynman : -0.171507E-01 0.562653E-01 -0.515056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114493E-04 0.205978E-04 -0.247157E-03 + Hartree pot. SCF incomplete : 0.134876E-06 -0.100566E-06 -0.822978E-06 + Pulay + GGA : 0.174537E-01 -0.567028E-01 0.514280E+00 + Van der Waals : 0.540040E-05 -0.190540E-04 0.261867E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.319957E-03 -0.436033E-03 -0.762556E-03 + atom # 81 + Hellmann-Feynman : -0.527288E-01 0.305427E-01 0.855954E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130340E-04 0.749928E-05 -0.168338E-03 + Hartree pot. SCF incomplete : -0.840978E-07 0.349933E-06 -0.494489E-06 + Pulay + GGA : 0.537752E-01 -0.311394E-01 -0.877112E-01 + Van der Waals : 0.482671E-04 -0.162420E-04 0.183542E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.108157E-02 -0.605108E-03 -0.210113E-02 + atom # 82 + Hellmann-Feynman : -0.457534E+01 0.264195E+01 -0.525706E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108345E-01 -0.622546E-02 0.167957E-01 + Hartree pot. SCF incomplete : -0.284144E-06 0.377028E-08 0.505521E-06 + Pulay + GGA : 0.457186E+01 -0.263997E+01 0.531810E+01 + Van der Waals : -0.266746E-03 0.165307E-03 -0.861032E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.709547E-02 -0.407939E-02 -0.827071E-02 + atom # 83 + Hellmann-Feynman : 0.204188E+00 -0.203726E+00 0.240972E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207619E-03 0.202513E-04 0.204965E-02 + Hartree pot. SCF incomplete : -0.291599E-06 -0.201747E-07 0.218618E-05 + Pulay + GGA : -0.204132E+00 0.203752E+00 -0.248821E+00 + Van der Waals : -0.278554E-03 0.497257E-03 0.279467E-02 + ---------------------------------------------------------------- + Total forces( 83) : -0.153899E-04 0.543345E-03 -0.300231E-02 + atom # 84 + Hellmann-Feynman : -0.786876E+00 0.454085E+00 -0.120530E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.180263E-03 -0.800890E-04 -0.468584E-02 + Hartree pot. SCF incomplete : -0.122351E-05 0.662040E-06 0.996638E-06 + Pulay + GGA : 0.786868E+00 -0.454097E+00 0.126211E+01 + Van der Waals : -0.134905E-02 0.794971E-03 -0.538754E-01 + ---------------------------------------------------------------- + Total forces( 84) : -0.117818E-02 0.703423E-03 -0.175914E-02 + atom # 85 + Hellmann-Feynman : 0.146355E+00 0.845902E-01 0.194803E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311637E-03 -0.198669E-03 0.486596E-02 + Hartree pot. SCF incomplete : -0.156261E-06 -0.858352E-07 -0.105410E-05 + Pulay + GGA : -0.140000E+00 -0.809214E-01 -0.195938E+01 + Van der Waals : 0.285932E-04 -0.295503E-04 0.584988E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.607174E-02 0.344049E-02 0.520152E-01 + atom # 86 + Hellmann-Feynman : 0.148901E+00 -0.210559E-01 0.144426E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.703462E-03 -0.205389E-03 -0.122652E-02 + Hartree pot. SCF incomplete : -0.319374E-07 -0.231496E-06 0.239637E-05 + Pulay + GGA : -0.142037E+00 0.206121E-01 -0.145045E+02 + Van der Waals : 0.293208E-04 0.308316E-04 0.885243E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.618963E-02 -0.618566E-03 0.253956E-01 + atom # 87 + Hellmann-Feynman : -0.255196E-02 -0.141476E-02 -0.793661E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279831E-04 0.168618E-04 -0.106675E-03 + Hartree pot. SCF incomplete : -0.385152E-06 -0.218992E-06 -0.512632E-07 + Pulay + GGA : 0.254541E-02 0.141320E-02 0.795027E-01 + Van der Waals : -0.346662E-04 -0.202930E-04 0.224246E-03 + ---------------------------------------------------------------- + Total forces( 87) : -0.136187E-04 -0.520767E-05 0.254117E-03 + atom # 88 + Hellmann-Feynman : 0.759309E-01 0.293236E-01 -0.185025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193538E-04 -0.655755E-05 -0.155034E-02 + Hartree pot. SCF incomplete : 0.155915E-05 0.403955E-06 0.231394E-05 + Pulay + GGA : -0.724802E-01 -0.286800E-01 0.153275E+00 + Van der Waals : 0.429308E-05 -0.285740E-05 -0.325653E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.347587E-02 0.634555E-03 -0.365547E-01 + atom # 89 + Hellmann-Feynman : 0.537203E-01 -0.130835E-01 -0.647252E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268563E-04 0.134755E-04 -0.257007E-05 + Hartree pot. SCF incomplete : 0.596387E-06 -0.584557E-07 0.835782E-06 + Pulay + GGA : -0.521331E-01 0.122416E-01 0.605842E+00 + Van der Waals : -0.808334E-05 -0.540677E-05 -0.504603E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.160650E-02 -0.833914E-03 -0.419165E-01 + atom # 90 + Hellmann-Feynman : -0.779703E-01 -0.450446E-01 0.515766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102537E-04 0.604437E-05 0.121872E-03 + Hartree pot. SCF incomplete : -0.605179E-06 -0.343556E-06 0.179911E-05 + Pulay + GGA : 0.782789E-01 0.452263E-01 -0.515168E+00 + Van der Waals : 0.468081E-04 0.317465E-04 -0.467457E-03 + ---------------------------------------------------------------- + Total forces( 90) : 0.365110E-03 0.219190E-03 0.254148E-03 + atom # 91 + Hellmann-Feynman : 0.289528E-01 0.202376E-01 0.496343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193626E-05 0.910613E-05 0.204084E-03 + Hartree pot. SCF incomplete : -0.523242E-06 0.122183E-05 0.259412E-06 + Pulay + GGA : -0.288967E-01 -0.201655E-01 -0.495759E+00 + Van der Waals : -0.478838E-04 -0.670701E-05 -0.205209E-03 + ---------------------------------------------------------------- + Total forces( 91) : 0.575596E-05 0.757649E-04 0.582882E-03 + atom # 92 + Hellmann-Feynman : -0.173094E-01 -0.657815E-01 -0.485803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.699230E-05 0.109965E-04 -0.123573E-03 + Hartree pot. SCF incomplete : -0.196399E-05 -0.113884E-05 0.808169E-06 + Pulay + GGA : 0.175331E-01 0.658355E-01 0.486201E+00 + Van der Waals : -0.744080E-05 0.464677E-04 0.402278E-03 + ---------------------------------------------------------------- + Total forces( 92) : 0.207306E-03 0.110362E-03 0.677452E-03 + atom # 93 + Hellmann-Feynman : 0.518504E-01 0.297535E-01 0.803653E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105824E-04 -0.745046E-05 0.265517E-03 + Hartree pot. SCF incomplete : -0.111247E-06 -0.556038E-07 -0.117549E-05 + Pulay + GGA : -0.515918E-01 -0.295907E-01 -0.806810E+00 + Van der Waals : -0.266460E-03 -0.151050E-03 0.362296E-03 + ---------------------------------------------------------------- + Total forces( 93) : -0.185531E-04 0.430830E-05 -0.253046E-02 + atom # 94 + Hellmann-Feynman : -0.573808E-01 -0.132860E-01 -0.515012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117571E-04 -0.206934E-04 -0.247909E-03 + Hartree pot. SCF incomplete : 0.765231E-06 0.484727E-06 -0.142426E-05 + Pulay + GGA : 0.579181E-01 0.132559E-01 0.514240E+00 + Van der Waals : 0.234194E-04 0.768684E-05 0.266049E-03 + ---------------------------------------------------------------- + Total forces( 94) : 0.549642E-03 -0.425905E-04 -0.754526E-03 + atom # 95 + Hellmann-Feynman : -0.491489E-02 -0.301787E-01 0.179755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.121026E-04 -0.290791E-05 -0.173874E-03 + Hartree pot. SCF incomplete : 0.487555E-07 -0.163526E-06 -0.534954E-06 + Pulay + GGA : 0.549233E-02 0.301749E-01 -0.180303E+00 + Van der Waals : -0.833359E-04 -0.671418E-04 0.179790E-03 + ---------------------------------------------------------------- + Total forces( 95) : 0.506247E-03 -0.740498E-04 -0.542947E-03 + atom # 96 + Hellmann-Feynman : -0.100182E+01 -0.577498E+00 -0.137375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517178E-02 -0.293828E-02 0.583934E-02 + Hartree pot. SCF incomplete : 0.191232E-06 0.110407E-06 -0.504416E-06 + Pulay + GGA : 0.101855E+01 0.587048E+00 0.138060E+02 + Van der Waals : -0.984560E-02 -0.561819E-02 -0.794033E-01 + ---------------------------------------------------------------- + Total forces( 96) : 0.171194E-02 0.993242E-03 -0.506953E-02 + atom # 97 + Hellmann-Feynman : 0.278437E+00 -0.750278E-01 0.241144E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908729E-04 -0.188676E-03 0.204494E-02 + Hartree pot. SCF incomplete : -0.267958E-06 -0.134772E-06 0.231585E-05 + Pulay + GGA : -0.278419E+00 0.749476E-01 -0.249000E+00 + Van der Waals : -0.574106E-03 0.344449E-04 0.279020E-02 + ---------------------------------------------------------------- + Total forces( 97) : -0.465457E-03 -0.234658E-03 -0.301882E-02 + atom # 98 + Hellmann-Feynman : -0.243656E+00 -0.301382E-01 -0.198627E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.679942E-03 -0.184025E-02 -0.842343E-02 + Hartree pot. SCF incomplete : -0.184534E-06 -0.510910E-06 0.380775E-06 + Pulay + GGA : 0.244615E+00 0.318221E-01 0.204946E+01 + Van der Waals : -0.381215E-03 -0.436809E-03 -0.573368E-01 + ---------------------------------------------------------------- + Total forces( 98) : -0.102312E-03 -0.593622E-03 -0.256649E-02 + atom # 99 + Hellmann-Feynman : 0.100789E+00 0.112263E+00 0.197716E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189752E-03 -0.233322E-03 0.489316E-02 + Hartree pot. SCF incomplete : -0.122857E-07 -0.991493E-07 -0.117235E-05 + Pulay + GGA : -0.966778E-01 -0.107256E+00 -0.198643E+01 + Van der Waals : 0.406649E-04 -0.365930E-04 0.585349E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.396255E-02 0.473702E-02 0.541593E-01 + atom # 100 + Hellmann-Feynman : 0.562635E-01 0.139521E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.494051E-03 -0.567170E-03 -0.122641E-02 + Hartree pot. SCF incomplete : -0.224303E-06 0.102485E-06 0.240360E-05 + Pulay + GGA : -0.532116E-01 -0.133355E+00 -0.145042E+02 + Van der Waals : 0.356770E-05 0.737269E-04 0.885236E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.256120E-02 0.567277E-02 0.253824E-01 + atom # 101 + Hellmann-Feynman : 0.726550E-01 -0.215739E-01 -0.102465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115231E-04 0.207608E-04 -0.974542E-04 + Hartree pot. SCF incomplete : -0.731402E-06 0.651068E-06 -0.147119E-05 + Pulay + GGA : -0.726411E-01 0.215724E-01 0.102618E+00 + Van der Waals : -0.283945E-04 -0.409439E-06 0.221272E-03 + ---------------------------------------------------------------- + Total forces( 101) : -0.267326E-04 0.194809E-04 0.274941E-03 + atom # 102 + Hellmann-Feynman : 0.634045E-01 0.510165E-01 -0.185007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.386391E-05 0.202250E-04 -0.155035E-02 + Hartree pot. SCF incomplete : 0.114538E-05 0.114170E-05 0.229693E-05 + Pulay + GGA : -0.610845E-01 -0.484134E-01 0.153259E+00 + Van der Waals : 0.283725E-06 0.453129E-05 -0.325668E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.232530E-02 0.262906E-02 -0.365531E-01 + atom # 103 + Hellmann-Feynman : 0.155667E-01 0.530599E-01 -0.647279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239477E-04 0.184252E-04 -0.259490E-05 + Hartree pot. SCF incomplete : 0.268270E-06 0.504457E-06 0.857282E-06 + Pulay + GGA : -0.154881E-01 -0.512891E-01 0.605865E+00 + Van der Waals : -0.866903E-05 -0.402338E-05 -0.504886E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.941010E-04 0.178568E-02 -0.419206E-01 + atom # 104 + Hellmann-Feynman : 0.604852E-01 -0.640418E-01 0.497205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521329E-05 0.310303E-05 0.110611E-03 + Hartree pot. SCF incomplete : -0.856821E-06 -0.117335E-06 0.885706E-06 + Pulay + GGA : -0.603054E-01 0.643743E-01 -0.496650E+00 + Van der Waals : -0.399275E-04 0.498137E-04 -0.427786E-03 + ---------------------------------------------------------------- + Total forces( 104) : 0.133818E-03 0.385273E-03 0.238306E-03 + atom # 105 + Hellmann-Feynman : 0.320885E-01 0.149811E-01 0.496333E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.656677E-05 -0.602639E-05 0.203892E-03 + Hartree pot. SCF incomplete : 0.818853E-06 -0.101261E-05 0.313635E-06 + Pulay + GGA : -0.320033E-01 -0.149637E-01 -0.495751E+00 + Van der Waals : -0.298438E-04 -0.340574E-04 -0.203381E-03 + ---------------------------------------------------------------- + Total forces( 105) : 0.627835E-04 -0.237016E-04 0.582461E-03 + atom # 106 + Hellmann-Feynman : -0.656901E-01 0.178205E-01 -0.485616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.581050E-05 -0.120052E-04 -0.123611E-03 + Hartree pot. SCF incomplete : -0.211613E-05 -0.112714E-05 0.853013E-06 + Pulay + GGA : 0.658433E-01 -0.176461E-01 0.486009E+00 + Van der Waals : 0.338097E-04 -0.213538E-04 0.403989E-03 + ---------------------------------------------------------------- + Total forces( 106) : 0.190690E-03 0.139861E-03 0.673733E-03 + atom # 107 + Hellmann-Feynman : -0.914625E-01 0.293530E-01 0.785098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114888E-04 -0.185766E-04 0.351244E-03 + Hartree pot. SCF incomplete : 0.157772E-06 -0.592033E-07 -0.651049E-06 + Pulay + GGA : 0.914623E-01 -0.282413E-01 -0.787653E+00 + Van der Waals : -0.429074E-04 -0.183572E-03 0.490061E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.543817E-04 0.909430E-03 -0.171421E-02 + atom # 108 + Hellmann-Feynman : -0.401068E-01 -0.430135E-01 -0.514978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232769E-04 -0.534844E-06 -0.248039E-03 + Hartree pot. SCF incomplete : 0.823111E-06 0.420192E-06 -0.141284E-05 + Pulay + GGA : 0.403385E-01 0.435028E-01 0.514209E+00 + Van der Waals : 0.222409E-04 0.229572E-04 0.262482E-03 + ---------------------------------------------------------------- + Total forces( 108) : 0.231426E-03 0.512085E-03 -0.755815E-03 + atom # 109 + Hellmann-Feynman : -0.286704E-01 0.108063E-01 0.179812E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543146E-05 0.103155E-04 -0.173479E-03 + Hartree pot. SCF incomplete : -0.107612E-06 0.115620E-06 -0.531381E-06 + Pulay + GGA : 0.289372E-01 -0.102943E-01 -0.180359E+00 + Van der Waals : -0.921610E-04 -0.345621E-04 0.176882E-03 + ---------------------------------------------------------------- + Total forces( 109) : 0.179949E-03 0.487820E-03 -0.544144E-03 + atom # 110 + Hellmann-Feynman : -0.185359E+00 -0.370693E+00 -0.145755E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190718E-02 -0.751736E-03 0.446228E-02 + Hartree pot. SCF incomplete : 0.460035E-06 0.182803E-06 0.183873E-06 + Pulay + GGA : 0.189096E+00 0.377228E+00 0.146526E+02 + Van der Waals : -0.269427E-02 -0.690670E-02 -0.828980E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.864469E-03 -0.112308E-02 -0.130940E-02 + atom # 111 + Hellmann-Feynman : 0.745359E-01 0.278229E+00 0.241082E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116920E-03 0.173266E-03 0.205506E-02 + Hartree pot. SCF incomplete : -0.250617E-06 -0.166056E-06 0.229565E-05 + Pulay + GGA : -0.745997E-01 -0.278149E+00 -0.248951E+00 + Van der Waals : -0.280448E-03 -0.508312E-03 0.278845E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.461336E-03 -0.255167E-03 -0.302343E-02 + atom # 112 + Hellmann-Feynman : -0.147732E+00 -0.196221E+00 -0.198668E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.194579E-02 0.341464E-03 -0.843052E-02 + Hartree pot. SCF incomplete : -0.524866E-06 0.103879E-06 0.377140E-06 + Pulay + GGA : 0.149694E+00 0.196173E+00 0.204989E+01 + Van der Waals : -0.607441E-03 -0.568359E-04 -0.573371E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.592288E-03 0.236545E-03 -0.255993E-02 + atom # 113 + Hellmann-Feynman : -0.541872E-05 0.184142E+00 0.187134E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267485E-07 -0.305251E-03 0.539059E-02 + Hartree pot. SCF incomplete : 0.198201E-06 0.291247E-06 -0.137793E-05 + Pulay + GGA : 0.486938E-05 -0.177834E+00 -0.188136E+01 + Van der Waals : 0.387429E-04 -0.449361E-04 0.586006E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.383650E-04 0.595784E-02 0.539771E-01 + atom # 114 + Hellmann-Feynman : 0.255368E-01 0.133696E+00 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.420442E-04 -0.761881E-03 -0.199450E-02 + Hartree pot. SCF incomplete : 0.262623E-06 0.890159E-06 0.256971E-05 + Pulay + GGA : -0.237125E-01 -0.128503E+00 -0.144316E+02 + Van der Waals : -0.332983E-04 0.903200E-04 0.884809E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.174923E-02 0.452175E-02 0.206829E-01 + atom # 115 + Hellmann-Feynman : 0.398329E-05 0.191952E-01 -0.150117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162694E-07 -0.150001E-04 -0.851787E-04 + Hartree pot. SCF incomplete : -0.115259E-05 0.488017E-06 -0.784584E-06 + Pulay + GGA : -0.373688E-05 -0.191882E-01 0.150201E+00 + Van der Waals : -0.122286E-06 -0.562657E-04 0.276990E-03 + ---------------------------------------------------------------- + Total forces( 115) : -0.101219E-05 -0.637135E-04 0.274191E-03 + atom # 116 + Hellmann-Feynman : -0.340468E-04 0.142646E+00 -0.207810E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433611E-08 0.605185E-06 -0.155041E-02 + Hartree pot. SCF incomplete : 0.274838E-06 0.641455E-08 0.110593E-05 + Pulay + GGA : 0.317698E-04 -0.138327E+00 0.176204E+00 + Van der Waals : -0.206120E-06 0.971944E-05 -0.326178E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.220392E-05 0.432978E-02 -0.364171E-01 + atom # 117 + Hellmann-Feynman : 0.418264E-02 0.653308E-01 -0.668787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.910341E-06 -0.137772E-05 0.250507E-05 + Hartree pot. SCF incomplete : -0.702019E-06 0.257271E-06 -0.799468E-06 + Pulay + GGA : -0.547120E-02 -0.639621E-01 0.626760E+00 + Van der Waals : 0.591882E-05 -0.907082E-05 -0.487446E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.128243E-02 0.135853E-02 -0.425133E-01 + atom # 118 + Hellmann-Feynman : -0.122243E-04 0.753676E-01 0.567042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232660E-07 -0.102175E-04 0.950375E-04 + Hartree pot. SCF incomplete : -0.645968E-06 0.552623E-06 -0.214050E-06 + Pulay + GGA : 0.129706E-04 -0.749879E-01 -0.566365E+00 + Van der Waals : -0.327965E-07 0.934609E-05 -0.503099E-03 + ---------------------------------------------------------------- + Total forces( 118) : 0.443021E-07 0.379439E-03 0.268665E-03 + atom # 119 + Hellmann-Feynman : -0.887514E-05 -0.205699E-02 0.451997E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.426547E-08 -0.315003E-05 0.199896E-03 + Hartree pot. SCF incomplete : 0.108992E-05 -0.343523E-06 0.236405E-06 + Pulay + GGA : 0.667842E-05 0.213717E-02 -0.451338E+00 + Van der Waals : -0.272697E-06 -0.459844E-04 -0.263295E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.138376E-05 0.306997E-04 0.595491E-03 + atom # 120 + Hellmann-Feynman : 0.503813E-01 0.339993E-01 -0.453382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433658E-05 -0.349185E-05 -0.123127E-03 + Hartree pot. SCF incomplete : 0.595461E-06 -0.682217E-06 -0.130887E-05 + Pulay + GGA : -0.502847E-01 -0.338402E-01 0.453826E+00 + Van der Waals : -0.365338E-04 -0.364248E-04 0.374698E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.649814E-04 0.118507E-03 0.694380E-03 + atom # 121 + Hellmann-Feynman : 0.126232E-04 -0.111305E+00 0.701923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191580E-07 -0.486520E-04 0.326951E-03 + Hartree pot. SCF incomplete : -0.163536E-06 0.398546E-06 -0.130653E-06 + Pulay + GGA : -0.128606E-04 0.112068E+00 -0.703240E+00 + Van der Waals : -0.113294E-06 0.137769E-03 0.307427E-03 + ---------------------------------------------------------------- + Total forces( 121) : -0.495062E-06 0.851747E-03 -0.682541E-03 + atom # 122 + Hellmann-Feynman : -0.133250E-04 0.194312E-01 -0.502514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229170E-07 -0.122341E-04 -0.252160E-03 + Hartree pot. SCF incomplete : 0.300060E-06 -0.735354E-08 -0.585929E-06 + Pulay + GGA : 0.115286E-04 -0.185338E-01 0.502181E+00 + Van der Waals : 0.282303E-06 -0.270698E-05 0.250516E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.119114E-05 0.882361E-03 -0.334752E-03 + atom # 123 + Hellmann-Feynman : 0.104886E+00 0.464727E-01 0.149934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188509E-04 0.398659E-05 -0.130373E-03 + Hartree pot. SCF incomplete : 0.778102E-07 0.400966E-07 -0.442620E-06 + Pulay + GGA : -0.104631E+00 -0.454549E-01 -0.150319E+00 + Van der Waals : -0.140462E-03 -0.770705E-04 0.206941E-03 + ---------------------------------------------------------------- + Total forces( 123) : 0.133886E-03 0.944686E-03 -0.309176E-03 + atom # 124 + Hellmann-Feynman : -0.418683E-04 -0.362162E-01 -0.141295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.658292E-06 -0.371350E-06 0.668311E-02 + Hartree pot. SCF incomplete : -0.149737E-08 0.822467E-06 0.124739E-05 + Pulay + GGA : 0.207909E-04 0.355500E-01 0.142109E+02 + Van der Waals : 0.202717E-04 0.322625E-03 -0.883564E-01 + ---------------------------------------------------------------- + Total forces( 124) : -0.146549E-05 -0.343069E-03 -0.341895E-03 + atom # 125 + Hellmann-Feynman : 0.188021E-04 -0.108045E+00 0.361666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121167E-06 -0.117973E-03 0.208254E-02 + Hartree pot. SCF incomplete : -0.226022E-06 -0.317051E-07 0.130159E-05 + Pulay + GGA : -0.194940E-04 0.108040E+00 -0.367068E+00 + Van der Waals : -0.151607E-05 0.143362E-03 0.239488E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.255512E-05 0.197366E-04 -0.923998E-03 + atom # 126 + Hellmann-Feynman : -0.268355E-01 -0.940479E-01 -0.211091E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.977327E-03 0.856674E-03 -0.696543E-02 + Hartree pot. SCF incomplete : 0.381067E-06 0.259197E-06 0.546669E-07 + Pulay + GGA : 0.275893E-01 0.929797E-01 0.217546E+01 + Van der Waals : -0.155992E-03 0.132605E-03 -0.580012E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.379174E-03 -0.786448E-04 -0.422339E-03 + atom # 127 + Hellmann-Feynman : 0.224366E-01 0.131315E-01 0.192683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.928714E-05 -0.136458E-04 0.553745E-02 + Hartree pot. SCF incomplete : -0.452019E-06 -0.270727E-06 -0.128273E-05 + Pulay + GGA : -0.215960E-01 -0.126480E-01 -0.193344E+01 + Van der Waals : 0.189511E-04 -0.334784E-04 0.586455E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.868341E-03 0.436063E-03 0.575744E-01 + atom # 128 + Hellmann-Feynman : 0.202693E-04 0.243794E+00 0.141854E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168398E-07 -0.225162E-03 -0.351836E-02 + Hartree pot. SCF incomplete : 0.964266E-07 -0.729667E-06 0.194039E-05 + Pulay + GGA : -0.201237E-04 -0.236087E+00 -0.142554E+02 + Van der Waals : -0.408528E-04 0.508456E-04 0.884267E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.406277E-04 0.753253E-02 0.149139E-01 + atom # 129 + Hellmann-Feynman : -0.175188E+00 -0.101171E+00 -0.148559E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291814E-04 -0.160931E-04 -0.765780E-04 + Hartree pot. SCF incomplete : 0.498978E-06 0.299596E-06 0.203973E-06 + Pulay + GGA : 0.175140E+00 0.101144E+00 0.148661E+00 + Van der Waals : 0.116059E-03 0.686962E-04 0.217927E-03 + ---------------------------------------------------------------- + Total forces( 129) : 0.397040E-04 0.255705E-04 0.244308E-03 + atom # 130 + Hellmann-Feynman : 0.483044E-01 0.517492E-01 -0.157756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.378395E-05 0.424882E-05 -0.154483E-02 + Hartree pot. SCF incomplete : -0.302975E-07 -0.174096E-06 0.745799E-06 + Pulay + GGA : -0.460666E-01 -0.505977E-01 0.130861E+00 + Van der Waals : -0.983679E-06 -0.125582E-05 -0.328460E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.223297E-02 0.115436E-02 -0.317241E-01 + atom # 131 + Hellmann-Feynman : 0.142339E-04 -0.340837E-01 -0.723686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.468381E-08 0.912314E-06 -0.136205E-04 + Hartree pot. SCF incomplete : 0.179562E-06 -0.807402E-06 0.652296E-06 + Pulay + GGA : -0.139246E-04 0.344282E-01 0.683860E+00 + Van der Waals : -0.192072E-06 -0.360420E-05 -0.465053E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.301510E-06 0.341059E-03 -0.403039E-01 + atom # 132 + Hellmann-Feynman : -0.781910E-01 -0.450645E-01 0.516724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108983E-04 -0.604504E-05 0.112928E-03 + Hartree pot. SCF incomplete : -0.302173E-06 -0.197148E-06 0.115263E-06 + Pulay + GGA : 0.781418E-01 0.450526E-01 -0.516377E+00 + Van der Waals : 0.756942E-04 0.439929E-04 -0.370743E-03 + ---------------------------------------------------------------- + Total forces( 132) : 0.152890E-04 0.257901E-04 0.899666E-04 + atom # 133 + Hellmann-Feynman : 0.600353E-02 0.443878E-02 0.461884E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209481E-05 0.616019E-05 0.204909E-03 + Hartree pot. SCF incomplete : 0.530850E-07 0.758194E-07 -0.137836E-06 + Pulay + GGA : -0.602900E-02 -0.444516E-02 -0.461330E+00 + Van der Waals : -0.321412E-04 -0.363865E-04 -0.247071E-03 + ---------------------------------------------------------------- + Total forces( 133) : -0.554646E-04 -0.365354E-04 0.511175E-03 + atom # 134 + Hellmann-Feynman : 0.799351E-05 -0.118658E+00 -0.433713E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155163E-07 0.685491E-05 -0.115205E-03 + Hartree pot. SCF incomplete : -0.290605E-06 -0.296595E-06 -0.109600E-05 + Pulay + GGA : -0.907664E-05 0.118628E+00 0.433772E+00 + Van der Waals : 0.112634E-06 0.132408E-03 0.357112E-03 + ---------------------------------------------------------------- + Total forces( 134) : -0.124559E-05 0.108824E-03 0.300076E-03 + atom # 135 + Hellmann-Feynman : -0.172848E-01 -0.100152E-01 0.657693E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147741E-04 -0.713020E-05 0.320011E-03 + Hartree pot. SCF incomplete : -0.421905E-06 -0.245611E-06 0.527873E-06 + Pulay + GGA : 0.174296E-01 0.101070E-01 -0.659314E+00 + Van der Waals : -0.903999E-06 0.677864E-05 0.233840E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.128703E-03 0.912051E-04 -0.106675E-02 + atom # 136 + Hellmann-Feynman : -0.769597E-01 0.605984E-01 -0.537287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250319E-05 0.140382E-04 -0.265513E-03 + Hartree pot. SCF incomplete : 0.265910E-06 -0.152394E-06 -0.982710E-06 + Pulay + GGA : 0.766810E-01 -0.602016E-01 0.537319E+00 + Van der Waals : 0.895330E-04 -0.926024E-04 0.257886E-03 + ---------------------------------------------------------------- + Total forces( 136) : -0.186363E-03 0.318026E-03 0.233282E-04 + atom # 137 + Hellmann-Feynman : 0.240207E-04 -0.174446E+00 0.187904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130680E-07 -0.192877E-04 -0.144426E-03 + Hartree pot. SCF incomplete : 0.264118E-06 -0.468878E-06 -0.596772E-06 + Pulay + GGA : -0.226780E-04 0.174748E+00 -0.188659E+00 + Van der Waals : 0.214365E-06 0.133924E-03 -0.532417E-04 + ---------------------------------------------------------------- + Total forces( 137) : 0.180811E-05 0.415711E-03 -0.953288E-03 + atom # 138 + Hellmann-Feynman : -0.100074E-01 -0.594567E-02 -0.143320E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102615E-03 0.100177E-03 0.552767E-02 + Hartree pot. SCF incomplete : -0.150969E-06 -0.992428E-07 0.164903E-05 + Pulay + GGA : 0.991645E-02 0.589393E-02 0.144153E+02 + Van der Waals : 0.639585E-04 0.156347E-04 -0.886594E-01 + ---------------------------------------------------------------- + Total forces( 138) : 0.754396E-04 0.639679E-04 0.192214E-03 + atom # 139 + Hellmann-Feynman : 0.379437E-01 -0.919580E-01 0.244388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.514949E-04 -0.727442E-04 0.206860E-02 + Hartree pot. SCF incomplete : -0.107663E-06 -0.253918E-07 0.681024E-06 + Pulay + GGA : -0.380908E-01 0.923184E-01 -0.249540E+00 + Van der Waals : 0.685605E-05 0.852840E-04 0.281866E-02 + ---------------------------------------------------------------- + Total forces( 139) : -0.888730E-04 0.372822E-03 -0.263712E-03 + atom # 140 + Hellmann-Feynman : 0.651734E-04 -0.539747E-01 -0.186070E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.720538E-06 0.109236E-04 -0.647615E-02 + Hartree pot. SCF incomplete : -0.820054E-07 -0.226723E-06 -0.292403E-06 + Pulay + GGA : -0.247732E-04 0.539797E-01 0.192509E+01 + Van der Waals : -0.433052E-04 0.210971E-03 -0.580174E-01 + ---------------------------------------------------------------- + Total forces( 140) : -0.226644E-05 0.226672E-03 -0.101936E-03 + atom # 141 + Hellmann-Feynman : 0.159330E+00 -0.918020E-01 0.187144E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248366E-03 0.124294E-03 0.539054E-02 + Hartree pot. SCF incomplete : 0.332297E-06 0.660496E-08 -0.134761E-05 + Pulay + GGA : -0.153864E+00 0.886473E-01 -0.188144E+01 + Van der Waals : 0.193851E-04 -0.117906E-04 0.586006E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.523730E-02 -0.304224E-02 0.539826E-01 + atom # 142 + Hellmann-Feynman : 0.210751E+00 -0.121556E+00 0.141850E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159732E-03 0.508940E-04 -0.351929E-02 + Hartree pot. SCF incomplete : -0.557519E-06 0.432373E-06 0.192817E-05 + Pulay + GGA : -0.204087E+00 0.117699E+00 -0.142550E+02 + Van der Waals : -0.154945E-04 0.878133E-05 0.884274E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.648899E-02 -0.379715E-02 0.148973E-01 + atom # 143 + Hellmann-Feynman : 0.167594E-01 -0.969850E-02 -0.150152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136170E-04 0.892753E-05 -0.851067E-04 + Hartree pot. SCF incomplete : -0.105501E-06 -0.122297E-05 -0.860287E-06 + Pulay + GGA : -0.167544E-01 0.969954E-02 0.150237E+00 + Van der Waals : -0.496638E-04 0.280897E-04 0.278028E-03 + ---------------------------------------------------------------- + Total forces( 143) : -0.584103E-04 0.368339E-04 0.276826E-03 + atom # 144 + Hellmann-Feynman : 0.690083E-01 0.160483E-01 -0.157789E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166030E-05 -0.508497E-05 -0.154477E-02 + Hartree pot. SCF incomplete : -0.192406E-06 0.641038E-07 0.767238E-06 + Pulay + GGA : -0.668500E-01 -0.147443E-01 0.130892E+00 + Van der Waals : -0.219087E-05 0.927509E-07 -0.328587E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.215755E-02 0.129911E-02 -0.317265E-01 + atom # 145 + Hellmann-Feynman : -0.296721E-01 0.171493E-01 -0.723743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240942E-06 0.150267E-05 -0.134512E-04 + Hartree pot. SCF incomplete : -0.644968E-06 0.584003E-06 0.672682E-06 + Pulay + GGA : 0.299821E-01 -0.173444E-01 0.683916E+00 + Van der Waals : -0.412884E-05 0.205536E-05 -0.465096E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.305075E-03 -0.190933E-03 -0.403045E-01 + atom # 146 + Hellmann-Feynman : 0.653830E-01 -0.376556E-01 0.567095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.846756E-05 0.472673E-05 0.955019E-04 + Hartree pot. SCF incomplete : 0.107236E-06 -0.869031E-06 -0.169323E-06 + Pulay + GGA : -0.650697E-01 0.374891E-01 -0.566412E+00 + Van der Waals : 0.141113E-04 -0.741076E-05 -0.502400E-03 + ---------------------------------------------------------------- + Total forces( 146) : 0.319095E-03 -0.170003E-03 0.276665E-03 + atom # 147 + Hellmann-Feynman : 0.684234E-02 0.318054E-02 0.461941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.619324E-05 -0.849114E-06 0.204835E-03 + Hartree pot. SCF incomplete : 0.126028E-06 -0.664018E-08 -0.159142E-06 + Pulay + GGA : -0.686764E-02 -0.318619E-02 -0.461384E+00 + Van der Waals : -0.446922E-04 -0.809432E-05 -0.245686E-03 + ---------------------------------------------------------------- + Total forces( 147) : -0.636783E-04 -0.145960E-04 0.515461E-03 + atom # 148 + Hellmann-Feynman : -0.102881E+00 0.594601E-01 -0.433759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.614387E-05 -0.382057E-05 -0.114943E-03 + Hartree pot. SCF incomplete : -0.367905E-06 -0.133309E-06 -0.111659E-05 + Pulay + GGA : 0.102845E+00 -0.594240E-01 0.433822E+00 + Van der Waals : 0.113520E-03 -0.670689E-04 0.357407E-03 + ---------------------------------------------------------------- + Total forces( 148) : 0.831813E-04 -0.349013E-04 0.305005E-03 + atom # 149 + Hellmann-Feynman : -0.963603E-01 0.556683E-01 0.702047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.445055E-04 0.254794E-04 0.325056E-03 + Hartree pot. SCF incomplete : 0.270101E-06 -0.357294E-06 -0.149636E-06 + Pulay + GGA : 0.970139E-01 -0.560384E-01 -0.703373E+00 + Van der Waals : 0.127174E-03 -0.673875E-04 0.310302E-03 + ---------------------------------------------------------------- + Total forces( 149) : 0.736555E-03 -0.412283E-03 -0.690913E-03 + atom # 150 + Hellmann-Feynman : 0.139511E-01 -0.967335E-01 -0.537337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135912E-04 -0.536494E-05 -0.266330E-03 + Hartree pot. SCF incomplete : -0.399735E-08 0.305603E-06 -0.972662E-06 + Pulay + GGA : -0.137630E-01 0.963187E-01 0.537377E+00 + Van der Waals : -0.252578E-04 0.123702E-03 0.256468E-03 + ---------------------------------------------------------------- + Total forces( 150) : 0.176410E-03 -0.296083E-03 0.289979E-04 + atom # 151 + Hellmann-Feynman : -0.151121E+00 0.874777E-01 0.187897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165180E-04 0.877726E-05 -0.144698E-03 + Hartree pot. SCF incomplete : -0.280884E-06 0.490501E-06 -0.611943E-06 + Pulay + GGA : 0.151371E+00 -0.876046E-01 -0.188654E+00 + Van der Waals : 0.117583E-03 -0.633887E-04 -0.481911E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.350482E-03 -0.181000E-03 -0.951008E-03 + atom # 152 + Hellmann-Feynman : -0.310807E-01 0.178476E-01 -0.141295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.371832E-04 0.595389E-04 0.668090E-02 + Hartree pot. SCF incomplete : 0.711966E-06 -0.409115E-06 0.124797E-05 + Pulay + GGA : 0.304789E-01 -0.175232E-01 0.142109E+02 + Van der Waals : 0.327836E-03 -0.189298E-03 -0.883943E-01 + ---------------------------------------------------------------- + Total forces( 152) : -0.310451E-03 0.194184E-03 -0.344652E-03 + atom # 153 + Hellmann-Feynman : -0.606543E-01 0.787730E-01 0.244463E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.389491E-04 0.827141E-04 0.206837E-02 + Hartree pot. SCF incomplete : -0.864400E-07 -0.926872E-07 0.679238E-06 + Pulay + GGA : 0.608840E-01 -0.790703E-01 -0.249622E+00 + Van der Waals : 0.828409E-04 -0.302087E-04 0.282461E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.273422E-03 -0.244935E-03 -0.265753E-03 + atom # 154 + Hellmann-Feynman : -0.465599E-01 0.267087E-01 -0.186077E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278956E-05 0.185030E-04 -0.647507E-02 + Hartree pot. SCF incomplete : -0.234306E-06 0.298886E-07 -0.286185E-06 + Pulay + GGA : 0.466445E-01 -0.267659E-01 0.192516E+01 + Van der Waals : 0.101304E-03 -0.610931E-04 -0.580107E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.182972E-03 -0.997324E-04 -0.101932E-03 + atom # 155 + Hellmann-Feynman : 0.147498E+00 0.314490E-01 0.197701E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280468E-03 -0.760040E-04 0.489362E-02 + Hartree pot. SCF incomplete : -0.109796E-06 0.401560E-07 -0.114959E-05 + Pulay + GGA : -0.141105E+00 -0.303922E-01 -0.198628E+01 + Van der Waals : 0.290587E-04 -0.160386E-04 0.585345E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.614110E-02 0.964833E-03 0.541563E-01 + atom # 156 + Hellmann-Feynman : 0.128503E+00 -0.448180E-01 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.645404E-03 0.282989E-03 -0.199555E-02 + Hartree pot. SCF incomplete : 0.902123E-06 -0.204646E-06 0.254278E-05 + Pulay + GGA : -0.123096E+00 0.437909E-01 -0.144315E+02 + Van der Waals : 0.244724E-04 -0.672914E-05 0.884827E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.478661E-02 -0.750982E-03 0.206827E-01 + atom # 157 + Hellmann-Feynman : 0.175926E-01 0.737846E-01 -0.102358E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116155E-04 -0.192927E-04 -0.974897E-04 + Hartree pot. SCF incomplete : 0.226548E-06 -0.971374E-06 -0.153259E-05 + Pulay + GGA : -0.175856E-01 -0.737682E-01 0.102515E+00 + Van der Waals : -0.166060E-04 -0.251381E-04 0.217110E-03 + ---------------------------------------------------------------- + Total forces( 157) : 0.219013E-05 -0.289614E-04 0.274336E-03 + atom # 158 + Hellmann-Feynman : 0.123411E+00 -0.713873E-01 -0.207856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394247E-06 -0.238509E-08 -0.155026E-02 + Hartree pot. SCF incomplete : 0.126163E-06 0.218901E-06 0.115424E-05 + Pulay + GGA : -0.119635E+00 0.691630E-01 0.176252E+00 + Van der Waals : 0.748272E-05 -0.491463E-05 -0.326306E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.378407E-02 -0.222892E-02 -0.364161E-01 + atom # 159 + Hellmann-Feynman : 0.587294E-01 -0.290429E-01 -0.668805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168094E-05 0.347267E-05 0.282800E-05 + Hartree pot. SCF incomplete : -0.124444E-06 -0.745811E-06 -0.796594E-06 + Pulay + GGA : -0.581735E-01 0.272222E-01 0.626777E+00 + Van der Waals : -0.621518E-05 0.105573E-04 -0.487397E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.547821E-03 -0.180743E-02 -0.425137E-01 + atom # 160 + Hellmann-Feynman : -0.253138E-01 0.846432E-01 0.497291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117400E-06 -0.629575E-05 0.111014E-03 + Hartree pot. SCF incomplete : -0.584786E-06 -0.686524E-06 0.972600E-06 + Pulay + GGA : 0.256878E-01 -0.846405E-01 -0.496731E+00 + Van der Waals : 0.158356E-04 -0.606957E-04 -0.428408E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.389411E-03 -0.649362E-04 0.243257E-03 + atom # 161 + Hellmann-Feynman : -0.182051E-02 0.101542E-02 0.452025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.264914E-05 0.191594E-05 0.199848E-03 + Hartree pot. SCF incomplete : 0.275525E-06 0.109570E-05 0.196471E-06 + Pulay + GGA : 0.187832E-02 -0.104724E-02 -0.451362E+00 + Van der Waals : -0.400974E-04 0.195643E-04 -0.267927E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.153438E-04 -0.924563E-05 0.595278E-03 + atom # 162 + Hellmann-Feynman : 0.548003E-01 0.266927E-01 -0.453454E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.546179E-06 0.529890E-05 -0.122817E-03 + Hartree pot. SCF incomplete : -0.224339E-06 0.823786E-06 -0.131865E-05 + Pulay + GGA : -0.546232E-01 -0.266734E-01 0.453904E+00 + Van der Waals : -0.480474E-04 -0.203364E-04 0.374821E-03 + ---------------------------------------------------------------- + Total forces( 162) : 0.128268E-03 0.505480E-05 0.700348E-03 + atom # 163 + Hellmann-Feynman : -0.201661E-01 -0.940619E-01 0.785263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251733E-04 0.882335E-07 0.347363E-03 + Hartree pot. SCF incomplete : 0.249294E-07 0.180211E-06 -0.658783E-06 + Pulay + GGA : 0.211291E-01 0.935320E-01 -0.787817E+00 + Van der Waals : -0.172421E-03 0.500070E-04 0.478510E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.765392E-03 -0.479632E-03 -0.172919E-02 + atom # 164 + Hellmann-Feynman : 0.169361E-01 -0.978728E-02 -0.502503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102119E-04 0.543608E-05 -0.252160E-03 + Hartree pot. SCF incomplete : 0.120732E-06 0.258503E-06 -0.587451E-06 + Pulay + GGA : -0.161647E-01 0.935264E-02 0.502173E+00 + Van der Waals : -0.204901E-05 0.529074E-05 0.253249E-03 + ---------------------------------------------------------------- + Total forces( 164) : 0.759329E-03 -0.423653E-03 -0.329312E-03 + atom # 165 + Hellmann-Feynman : 0.929956E-01 0.676018E-01 0.149894E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120365E-04 0.134995E-04 -0.131740E-03 + Hartree pot. SCF incomplete : 0.636291E-07 0.266421E-07 -0.475221E-06 + Pulay + GGA : -0.919915E-01 -0.678739E-01 -0.150291E+00 + Van der Waals : -0.138152E-03 -0.867783E-04 0.219171E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.877994E-03 -0.345356E-03 -0.310753E-03 + atom # 166 + Hellmann-Feynman : -0.413400E+00 0.248907E-01 -0.145743E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.158826E-02 -0.124361E-02 0.445116E-02 + Hartree pot. SCF incomplete : 0.387397E-06 0.314434E-06 0.180332E-06 + Pulay + GGA : 0.420732E+00 -0.248468E-01 0.146516E+02 + Van der Waals : -0.715066E-02 0.103445E-02 -0.830406E-01 + ---------------------------------------------------------------- + Total forces( 166) : -0.140668E-02 -0.164949E-03 -0.130875E-02 + atom # 167 + Hellmann-Feynman : -0.935343E-01 0.539336E-01 0.361799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101739E-03 0.584022E-04 0.207813E-02 + Hartree pot. SCF incomplete : -0.151579E-06 -0.178778E-06 0.131347E-05 + Pulay + GGA : 0.934951E-01 -0.539058E-01 -0.367209E+00 + Van der Waals : 0.158408E-03 -0.789079E-04 0.240583E-02 + ---------------------------------------------------------------- + Total forces( 167) : 0.172659E-04 0.712295E-05 -0.924539E-03 + atom # 168 + Hellmann-Feynman : -0.946767E-01 0.235761E-01 -0.211079E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240803E-03 -0.124534E-02 -0.696065E-02 + Hartree pot. SCF incomplete : 0.404133E-06 0.208841E-06 0.645522E-07 + Pulay + GGA : 0.941806E-01 -0.224435E-01 0.217531E+01 + Van der Waals : -0.159972E-05 -0.146578E-03 -0.579818E-01 + ---------------------------------------------------------------- + Total forces( 168) : -0.256445E-03 -0.259052E-03 -0.425648E-03 + atom # 169 + Hellmann-Feynman : 0.815266E-01 -0.179451E-01 0.190712E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292676E-03 -0.258072E-03 0.523750E-02 + Hartree pot. SCF incomplete : 0.556216E-06 -0.318404E-07 -0.606834E-06 + Pulay + GGA : -0.777319E-01 0.182056E-01 -0.191724E+01 + Van der Waals : 0.311216E-04 -0.114435E-04 0.585821E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.353362E-02 -0.898804E-05 0.536974E-01 + atom # 170 + Hellmann-Feynman : 0.163123E+00 0.352898E-02 0.142120E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355666E-03 -0.779877E-04 -0.275070E-02 + Hartree pot. SCF incomplete : -0.423923E-06 0.105515E-06 0.226160E-05 + Pulay + GGA : -0.157667E+00 -0.279078E-02 -0.142833E+02 + Van der Waals : -0.556317E-05 0.162533E-04 0.884614E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.509455E-02 0.676571E-03 0.143786E-01 + atom # 171 + Hellmann-Feynman : 0.212279E-02 -0.634746E-01 -0.195011E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104111E-05 0.143952E-04 -0.100309E-03 + Hartree pot. SCF incomplete : -0.128954E-05 -0.810854E-06 -0.294144E-05 + Pulay + GGA : -0.212293E-02 0.634807E-01 0.195152E+00 + Van der Waals : -0.152175E-04 0.123587E-05 0.305413E-03 + ---------------------------------------------------------------- + Total forces( 171) : -0.176861E-04 0.209680E-04 0.343505E-03 + atom # 172 + Hellmann-Feynman : 0.559259E-01 -0.287195E-02 -0.208197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.245753E-04 0.163924E-04 -0.153401E-02 + Hartree pot. SCF incomplete : -0.542255E-07 0.536467E-06 0.119480E-05 + Pulay + GGA : -0.541978E-01 0.333588E-02 0.177789E+00 + Van der Waals : 0.700780E-05 -0.300783E-05 -0.326902E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.175960E-02 0.477853E-03 -0.352100E-01 + atom # 173 + Hellmann-Feynman : 0.325064E-03 -0.321849E-01 -0.636742E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227911E-05 0.243670E-05 -0.122250E-05 + Hartree pot. SCF incomplete : -0.464745E-06 -0.902797E-06 -0.126199E-06 + Pulay + GGA : -0.474047E-03 0.307754E-01 0.597853E+00 + Van der Waals : -0.437962E-05 -0.203836E-04 -0.510259E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.151548E-03 -0.142834E-02 -0.394007E-01 + atom # 174 + Hellmann-Feynman : 0.653211E-02 -0.490681E-01 0.436364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.626473E-05 0.563626E-05 0.119305E-03 + Hartree pot. SCF incomplete : -0.580325E-06 0.192825E-05 -0.885693E-06 + Pulay + GGA : -0.623607E-02 0.491936E-01 -0.435128E+00 + Van der Waals : -0.399814E-04 0.145278E-04 -0.373291E-03 + ---------------------------------------------------------------- + Total forces( 174) : 0.249216E-03 0.147622E-03 0.980821E-03 + atom # 175 + Hellmann-Feynman : -0.121046E-01 -0.964760E-02 0.451245E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114742E-04 0.119393E-04 0.171943E-03 + Hartree pot. SCF incomplete : -0.157666E-05 -0.226215E-05 -0.934210E-06 + Pulay + GGA : 0.121639E-01 0.963945E-02 -0.450680E+00 + Van der Waals : -0.696939E-05 -0.408086E-04 -0.158733E-03 + ---------------------------------------------------------------- + Total forces( 175) : 0.392666E-04 -0.392842E-04 0.577171E-03 + atom # 176 + Hellmann-Feynman : -0.557241E-01 -0.304766E-01 -0.416068E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142555E-05 -0.227619E-05 -0.121745E-03 + Hartree pot. SCF incomplete : 0.282681E-06 -0.936391E-06 0.196263E-05 + Pulay + GGA : 0.558182E-01 0.306083E-01 0.416571E+00 + Van der Waals : 0.234796E-04 0.230316E-04 0.375887E-03 + ---------------------------------------------------------------- + Total forces( 176) : 0.116493E-03 0.151550E-03 0.758638E-03 + atom # 177 + Hellmann-Feynman : -0.740633E-01 -0.111946E-01 0.760014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240514E-04 -0.135033E-04 0.237299E-03 + Hartree pot. SCF incomplete : 0.116842E-06 -0.155986E-06 -0.955070E-06 + Pulay + GGA : 0.740274E-01 0.111693E-01 -0.760051E+00 + Van der Waals : -0.512726E-04 -0.392937E-04 0.310381E-03 + ---------------------------------------------------------------- + Total forces( 177) : -0.630452E-04 -0.782898E-04 0.509931E-03 + atom # 178 + Hellmann-Feynman : 0.540367E-01 -0.215173E-01 -0.489164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.992492E-05 -0.128871E-05 -0.229684E-03 + Hartree pot. SCF incomplete : 0.753449E-07 0.103716E-05 -0.125150E-05 + Pulay + GGA : -0.535310E-01 0.215401E-01 0.489655E+00 + Van der Waals : -0.104132E-03 -0.669747E-04 0.247901E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.391781E-03 -0.444520E-04 0.507796E-03 + atom # 179 + Hellmann-Feynman : -0.252587E-01 -0.154375E-01 0.218193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.678417E-05 -0.202573E-04 -0.160736E-03 + Hartree pot. SCF incomplete : -0.238558E-06 -0.125017E-06 -0.425485E-06 + Pulay + GGA : 0.253790E-01 0.156557E-01 -0.216876E+00 + Van der Waals : 0.192312E-04 -0.972519E-06 -0.831705E-05 + ---------------------------------------------------------------- + Total forces( 179) : 0.146113E-03 0.196762E-03 0.114752E-02 + atom # 180 + Hellmann-Feynman : -0.119145E+00 -0.616032E-01 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161622E-03 -0.159578E-02 0.911175E-02 + Hartree pot. SCF incomplete : 0.587253E-06 -0.375211E-06 0.130804E-05 + Pulay + GGA : 0.119310E+00 0.626889E-01 0.142958E+02 + Van der Waals : -0.575638E-03 -0.150953E-03 -0.878276E-01 + ---------------------------------------------------------------- + Total forces( 180) : -0.571486E-03 -0.661374E-03 -0.136626E-03 + atom # 181 + Hellmann-Feynman : -0.202055E+00 0.800962E-02 0.266739E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201049E-04 0.126440E-04 0.184486E-02 + Hartree pot. SCF incomplete : -0.263166E-07 -0.229359E-07 0.143002E-05 + Pulay + GGA : 0.202070E+00 -0.829414E-02 -0.271559E+00 + Van der Waals : 0.219871E-03 -0.117147E-03 0.248457E-02 + ---------------------------------------------------------------- + Total forces( 181) : 0.254953E-03 -0.389044E-03 -0.488977E-03 + atom # 182 + Hellmann-Feynman : 0.246479E-01 -0.123490E-01 -0.189590E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126792E-03 -0.875781E-03 -0.662568E-02 + Hartree pot. SCF incomplete : -0.605536E-06 0.290835E-07 -0.175564E-06 + Pulay + GGA : -0.248846E-01 0.131938E-01 0.196200E+01 + Van der Waals : 0.875181E-04 -0.679468E-04 -0.581681E-01 + ---------------------------------------------------------------- + Total forces( 182) : -0.276577E-03 -0.988575E-04 0.130749E-02 + atom # 183 + Hellmann-Feynman : 0.251106E-01 0.797790E-01 0.190715E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353746E-03 -0.152729E-03 0.523710E-02 + Hartree pot. SCF incomplete : 0.235074E-06 0.509933E-06 -0.614546E-06 + Pulay + GGA : -0.229879E-01 -0.766219E-01 -0.191727E+01 + Van der Waals : 0.458482E-04 -0.368665E-04 0.585835E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.181503E-02 0.296798E-02 0.536980E-01 + atom # 184 + Hellmann-Feynman : 0.812678E-01 0.469819E-01 0.144385E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.429741E-03 -0.288478E-03 -0.229152E-02 + Hartree pot. SCF incomplete : 0.167185E-06 0.105713E-06 0.277604E-05 + Pulay + GGA : -0.772553E-01 -0.446635E-01 -0.145001E+02 + Van der Waals : 0.384264E-05 0.438679E-04 0.884690E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.358676E-02 0.207392E-02 0.246576E-01 + atom # 185 + Hellmann-Feynman : -0.539566E-01 0.335756E-01 -0.195140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111395E-04 -0.690536E-05 -0.100281E-03 + Hartree pot. SCF incomplete : -0.128484E-05 -0.646402E-06 -0.282553E-05 + Pulay + GGA : 0.539617E-01 -0.335765E-01 0.195280E+00 + Van der Waals : -0.829659E-05 -0.124612E-04 0.308438E-03 + ---------------------------------------------------------------- + Total forces( 185) : 0.667279E-05 -0.208503E-04 0.345362E-03 + atom # 186 + Hellmann-Feynman : 0.122889E-01 0.698786E-02 -0.159307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265674E-04 0.154962E-04 -0.153906E-02 + Hartree pot. SCF incomplete : 0.449366E-06 0.259628E-06 0.569548E-06 + Pulay + GGA : -0.117760E-01 -0.673713E-02 0.131957E+00 + Van der Waals : 0.615840E-05 0.325571E-05 -0.326181E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.546007E-03 0.269745E-03 -0.321506E-01 + atom # 187 + Hellmann-Feynman : -0.310423E-01 -0.179757E-01 -0.646665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.783655E-05 -0.320458E-05 0.183310E-05 + Hartree pot. SCF incomplete : 0.525962E-06 0.270672E-06 -0.764310E-06 + Pulay + GGA : 0.302340E-01 0.174902E-01 0.603831E+00 + Van der Waals : 0.104470E-04 0.606553E-05 -0.520590E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.805120E-03 -0.482418E-03 -0.433531E-01 + atom # 188 + Hellmann-Feynman : -0.392005E-01 0.302680E-01 0.436346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175186E-05 -0.864249E-05 0.119628E-03 + Hartree pot. SCF incomplete : 0.136580E-05 -0.145754E-05 -0.856595E-06 + Pulay + GGA : 0.394581E-01 -0.300669E-01 -0.435116E+00 + Van der Waals : -0.154759E-04 -0.350112E-04 -0.369263E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.245238E-03 0.156028E-03 0.979769E-03 + atom # 189 + Hellmann-Feynman : -0.315334E-01 -0.182613E-01 0.513537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116657E-04 -0.667578E-05 0.194575E-03 + Hartree pot. SCF incomplete : -0.554854E-05 -0.292349E-05 0.130554E-05 + Pulay + GGA : 0.316121E-01 0.183104E-01 -0.512840E+00 + Van der Waals : -0.409189E-04 -0.189174E-04 -0.254158E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.205462E-04 0.205578E-04 0.638653E-03 + atom # 190 + Hellmann-Feynman : 0.995420E-02 0.558385E-02 -0.391951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156292E-04 -0.933971E-05 -0.110632E-03 + Hartree pot. SCF incomplete : -0.292747E-05 -0.154751E-05 0.548840E-05 + Pulay + GGA : -0.976108E-02 -0.546627E-02 0.392594E+00 + Van der Waals : -0.432941E-04 -0.209428E-04 0.353796E-03 + ---------------------------------------------------------------- + Total forces( 190) : 0.131273E-03 0.857500E-04 0.892130E-03 + atom # 191 + Hellmann-Feynman : -0.467181E-01 -0.585686E-01 0.759993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.556266E-06 0.283883E-04 0.237837E-03 + Hartree pot. SCF incomplete : -0.871106E-07 0.194679E-06 -0.949508E-06 + Pulay + GGA : 0.466616E-01 0.585497E-01 -0.760034E+00 + Van der Waals : -0.524147E-04 -0.119116E-04 0.313317E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.109503E-03 -0.224043E-05 0.509252E-03 + atom # 192 + Hellmann-Feynman : 0.101836E-01 0.578443E-02 -0.507178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.976636E-05 0.486311E-05 -0.226807E-03 + Hartree pot. SCF incomplete : 0.200995E-07 0.391239E-07 0.400531E-06 + Pulay + GGA : -0.983734E-02 -0.558388E-02 0.507728E+00 + Van der Waals : -0.952341E-04 -0.473141E-04 0.297043E-03 + ---------------------------------------------------------------- + Total forces( 192) : 0.260782E-03 0.158137E-03 0.621588E-03 + atom # 193 + Hellmann-Feynman : -0.363572E-01 -0.210341E-01 0.135161E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.649295E-05 -0.416116E-05 -0.196711E-03 + Hartree pot. SCF incomplete : -0.930889E-07 -0.463709E-07 -0.474476E-06 + Pulay + GGA : 0.363689E-01 0.210412E-01 -0.133816E+00 + Van der Waals : 0.549075E-04 0.384489E-04 0.111747E-03 + ---------------------------------------------------------------- + Total forces( 193) : 0.599847E-04 0.412643E-04 0.126029E-02 + atom # 194 + Hellmann-Feynman : -0.113068E+00 -0.726096E-01 -0.142169E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149849E-02 0.718350E-03 0.910975E-02 + Hartree pot. SCF incomplete : -0.327436E-07 0.694966E-06 0.130844E-05 + Pulay + GGA : 0.114095E+00 0.722806E-01 0.142955E+02 + Van der Waals : -0.397048E-03 -0.532596E-03 -0.877874E-01 + ---------------------------------------------------------------- + Total forces( 194) : -0.867878E-03 -0.142609E-03 -0.146885E-03 + atom # 195 + Hellmann-Feynman : -0.156344E+00 -0.904527E-01 0.212242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256855E-03 0.147985E-03 0.174089E-02 + Hartree pot. SCF incomplete : -0.165224E-06 -0.961151E-07 0.165958E-05 + Pulay + GGA : 0.155700E+00 0.900975E-01 -0.217406E+00 + Van der Waals : 0.264674E-04 0.228270E-04 0.257161E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.361471E-03 -0.184509E-03 -0.849929E-03 + atom # 196 + Hellmann-Feynman : -0.403022E-01 -0.237241E-01 -0.184048E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117947E-02 -0.658941E-03 -0.747385E-02 + Hartree pot. SCF incomplete : 0.275997E-06 0.169304E-06 0.772939E-07 + Pulay + GGA : 0.407032E-01 0.239104E-01 0.190738E+01 + Van der Waals : 0.184177E-03 0.147903E-03 -0.582940E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.593987E-03 -0.324567E-03 0.113235E-02 + atom # 197 + Hellmann-Feynman : 0.324152E-03 0.178755E-01 0.191464E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223228E-03 -0.425652E-04 0.533410E-02 + Hartree pot. SCF incomplete : -0.479345E-06 0.571297E-07 -0.852796E-06 + Pulay + GGA : 0.859872E-04 -0.177740E-01 -0.192330E+01 + Van der Waals : 0.434818E-04 -0.354833E-04 0.586138E-01 + ---------------------------------------------------------------- + Total forces( 197) : 0.229914E-03 0.234712E-04 0.552825E-01 + atom # 198 + Hellmann-Feynman : 0.845545E-01 0.139626E+00 0.142115E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209832E-03 -0.330793E-03 -0.275067E-02 + Hartree pot. SCF incomplete : -0.154492E-06 -0.419433E-06 0.226959E-05 + Pulay + GGA : -0.811878E-01 -0.135269E+00 -0.142829E+02 + Van der Waals : -0.263534E-04 0.508540E-04 0.884593E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.313032E-02 0.407654E-02 0.143590E-01 + atom # 199 + Hellmann-Feynman : -0.587053E-01 -0.217852E-01 -0.141599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.770155E-05 0.475749E-05 -0.784693E-04 + Hartree pot. SCF incomplete : -0.186986E-05 0.155590E-05 -0.183232E-05 + Pulay + GGA : 0.586696E-01 0.218009E-01 0.141677E+00 + Van der Waals : 0.584883E-04 0.359329E-05 0.196575E-03 + ---------------------------------------------------------------- + Total forces( 199) : 0.132923E-04 0.255778E-04 0.193952E-03 + atom # 200 + Hellmann-Feynman : 0.254509E-01 0.499733E-01 -0.208014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262553E-04 0.132767E-04 -0.153418E-02 + Hartree pot. SCF incomplete : 0.455065E-06 -0.302907E-06 0.114991E-05 + Pulay + GGA : -0.241511E-01 -0.487697E-01 0.177608E+00 + Van der Waals : 0.115832E-05 0.746500E-05 -0.326868E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.132767E-02 0.122402E-02 -0.352071E-01 + atom # 201 + Hellmann-Feynman : -0.276867E-01 0.163861E-01 -0.636677E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.221268E-05 0.252733E-05 -0.133886E-05 + Hartree pot. SCF incomplete : -0.961121E-06 0.681337E-07 -0.196041E-06 + Pulay + GGA : 0.264056E-01 -0.158350E-01 0.597790E+00 + Van der Waals : -0.208100E-04 0.754620E-05 -0.510304E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.130073E-02 0.561271E-03 -0.393994E-01 + atom # 202 + Hellmann-Feynman : -0.297340E-01 0.205594E-01 0.537784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240725E-05 0.187666E-04 0.873555E-04 + Hartree pot. SCF incomplete : 0.800945E-06 -0.704743E-06 -0.104260E-05 + Pulay + GGA : 0.300457E-01 -0.204222E-01 -0.536722E+00 + Van der Waals : -0.346993E-04 -0.376172E-04 -0.441217E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.280217E-03 0.117676E-03 0.707134E-03 + atom # 203 + Hellmann-Feynman : -0.144318E-01 -0.559997E-02 0.451176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.406690E-05 -0.155712E-04 0.171437E-03 + Hartree pot. SCF incomplete : -0.280917E-05 -0.292897E-06 -0.868499E-06 + Pulay + GGA : 0.144516E-01 0.566374E-02 -0.450613E+00 + Van der Waals : -0.391513E-04 0.173813E-04 -0.154348E-03 + ---------------------------------------------------------------- + Total forces( 203) : -0.181057E-04 0.652835E-04 0.578730E-03 + atom # 204 + Hellmann-Feynman : -0.541787E-01 -0.329059E-01 -0.415930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.267483E-05 -0.536707E-06 -0.121777E-03 + Hartree pot. SCF incomplete : -0.569167E-06 0.693876E-06 0.191993E-05 + Pulay + GGA : 0.543353E-01 0.329319E-01 0.416433E+00 + Van der Waals : 0.251329E-04 0.911184E-05 0.374951E-03 + ---------------------------------------------------------------- + Total forces( 204) : 0.178466E-03 0.352019E-04 0.758082E-03 + atom # 205 + Hellmann-Feynman : -0.675745E-01 -0.102275E+00 0.595924E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104468E-04 0.122475E-05 0.260344E-03 + Hartree pot. SCF incomplete : -0.179988E-06 -0.265629E-06 -0.322758E-06 + Pulay + GGA : 0.678318E-01 0.102598E+00 -0.596191E+00 + Van der Waals : 0.737244E-04 0.122495E-03 0.335948E-03 + ---------------------------------------------------------------- + Total forces( 205) : 0.320342E-03 0.445756E-03 0.328448E-03 + atom # 206 + Hellmann-Feynman : 0.836920E-02 0.574367E-01 -0.489196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.525934E-05 -0.924453E-05 -0.229548E-03 + Hartree pot. SCF incomplete : 0.955741E-06 -0.431664E-06 -0.128209E-05 + Pulay + GGA : -0.810279E-02 -0.569970E-01 0.489689E+00 + Van der Waals : -0.106275E-03 -0.546595E-04 0.241521E-03 + ---------------------------------------------------------------- + Total forces( 206) : 0.155826E-03 0.375402E-03 0.503064E-03 + atom # 207 + Hellmann-Feynman : -0.260437E-01 -0.139781E-01 0.218209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141834E-04 0.146475E-04 -0.160213E-03 + Hartree pot. SCF incomplete : -0.233082E-06 -0.143721E-06 -0.430229E-06 + Pulay + GGA : 0.262795E-01 0.139945E-01 -0.216898E+00 + Van der Waals : 0.178010E-04 0.158569E-04 -0.570227E-05 + ---------------------------------------------------------------- + Total forces( 207) : 0.239133E-03 0.467753E-04 0.114450E-02 + atom # 208 + Hellmann-Feynman : -0.240767E-01 -0.106350E+00 -0.141812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477718E-04 -0.406674E-04 0.638999E-02 + Hartree pot. SCF incomplete : -0.717654E-06 0.163301E-07 0.156346E-05 + Pulay + GGA : 0.233184E-01 0.105954E+00 0.142635E+02 + Van der Waals : 0.939967E-04 0.319054E-03 -0.884544E-01 + ---------------------------------------------------------------- + Total forces( 208) : -0.617253E-03 -0.117651E-03 0.200530E-03 + atom # 209 + Hellmann-Feynman : -0.941365E-01 -0.179054E+00 0.266527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197367E-04 0.105933E-04 0.184249E-02 + Hartree pot. SCF incomplete : -0.406964E-07 -0.217630E-09 0.142659E-05 + Pulay + GGA : 0.938661E-01 0.179230E+00 -0.271327E+00 + Van der Waals : 0.132826E-04 0.245800E-03 0.247371E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.237499E-03 0.432014E-03 -0.482604E-03 + atom # 210 + Hellmann-Feynman : 0.178863E-02 0.271583E-01 -0.189571E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840571E-03 0.349600E-03 -0.663239E-02 + Hartree pot. SCF incomplete : -0.273367E-06 -0.536540E-06 -0.193412E-06 + Pulay + GGA : -0.114888E-02 -0.278476E-01 0.196186E+01 + Van der Waals : -0.411509E-04 0.176823E-03 -0.581993E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.242244E-03 -0.163468E-03 0.131281E-02 + atom # 211 + Hellmann-Feynman : -0.224352E-01 0.131580E-01 0.192683E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.936308E-05 -0.136163E-04 0.553750E-02 + Hartree pot. SCF incomplete : 0.674609E-06 -0.412733E-06 -0.108121E-05 + Pulay + GGA : 0.215954E-01 -0.126731E-01 -0.193344E+01 + Van der Waals : 0.590149E-04 -0.331267E-04 0.586470E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.789412E-03 0.437711E-03 0.575758E-01 + atom # 212 + Hellmann-Feynman : -0.444901E-01 0.258179E-01 0.142751E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201453E-03 -0.157145E-03 -0.300533E-02 + Hartree pot. SCF incomplete : -0.952826E-06 0.693573E-06 0.214892E-05 + Pulay + GGA : 0.429174E-01 -0.249114E-01 -0.143426E+02 + Van der Waals : -0.595353E-04 0.343290E-04 0.884414E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.143172E-02 0.784442E-03 0.179328E-01 + atom # 213 + Hellmann-Feynman : 0.175189E+00 -0.101217E+00 -0.148574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.291864E-04 -0.161101E-04 -0.766226E-04 + Hartree pot. SCF incomplete : -0.108860E-05 0.130083E-05 -0.857041E-06 + Pulay + GGA : -0.175140E+00 0.101190E+00 0.148682E+00 + Van der Waals : -0.116302E-03 0.683540E-04 0.217771E-03 + ---------------------------------------------------------------- + Total forces( 213) : -0.390644E-04 0.261954E-04 0.248652E-03 + atom # 214 + Hellmann-Feynman : -0.483172E-01 0.517769E-01 -0.157749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.378362E-05 0.424542E-05 -0.154483E-02 + Hartree pot. SCF incomplete : 0.389664E-06 -0.248442E-06 0.126527E-05 + Pulay + GGA : 0.460775E-01 -0.506243E-01 0.130853E+00 + Van der Waals : 0.595393E-06 -0.124324E-05 -0.328424E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.223495E-02 0.115530E-02 -0.317238E-01 + atom # 215 + Hellmann-Feynman : -0.931805E-02 0.541481E-02 -0.759542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385661E-05 -0.107814E-05 0.170565E-04 + Hartree pot. SCF incomplete : -0.576341E-06 0.642466E-06 -0.708264E-06 + Pulay + GGA : 0.814506E-02 -0.475010E-02 0.715981E+00 + Van der Waals : 0.171938E-04 -0.104322E-04 -0.460446E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.115252E-02 0.653843E-03 -0.440044E-01 + atom # 216 + Hellmann-Feynman : 0.782106E-01 -0.450783E-01 0.516737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108759E-04 -0.606125E-05 0.112901E-03 + Hartree pot. SCF incomplete : -0.177142E-06 0.316846E-06 0.338356E-07 + Pulay + GGA : -0.781601E-01 0.450659E-01 -0.516389E+00 + Van der Waals : -0.758267E-04 0.436975E-04 -0.370641E-03 + ---------------------------------------------------------------- + Total forces( 216) : -0.146157E-04 0.255188E-04 0.901400E-04 + atom # 217 + Hellmann-Feynman : -0.598790E-02 0.444128E-02 0.461899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210354E-05 0.612704E-05 0.204934E-03 + Hartree pot. SCF incomplete : 0.503815E-06 -0.101905E-05 -0.664764E-06 + Pulay + GGA : 0.601261E-02 -0.444487E-02 -0.461345E+00 + Van der Waals : 0.332040E-04 -0.361956E-04 -0.247176E-03 + ---------------------------------------------------------------- + Total forces( 217) : 0.563142E-04 -0.346682E-04 0.510951E-03 + atom # 218 + Hellmann-Feynman : -0.971559E-01 0.561534E-01 -0.466662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102320E-04 -0.592313E-05 -0.117897E-03 + Hartree pot. SCF incomplete : 0.118108E-05 -0.791644E-06 -0.981833E-06 + Pulay + GGA : 0.971980E-01 -0.561650E-01 0.466917E+00 + Van der Waals : 0.612990E-04 -0.362603E-04 0.486159E-03 + ---------------------------------------------------------------- + Total forces( 218) : 0.114803E-03 -0.545174E-04 0.622341E-03 + atom # 219 + Hellmann-Feynman : 0.172602E-01 -0.100201E-01 0.657712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147413E-04 -0.715187E-05 0.319982E-03 + Hartree pot. SCF incomplete : 0.132699E-06 -0.124779E-06 0.306880E-06 + Pulay + GGA : -0.174019E-01 0.101136E-01 -0.659334E+00 + Van der Waals : 0.376317E-06 0.681694E-05 0.232953E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.126421E-03 0.930693E-04 -0.106865E-02 + atom # 220 + Hellmann-Feynman : 0.769544E-01 0.606110E-01 -0.537281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247188E-05 0.140281E-04 -0.265505E-03 + Hartree pot. SCF incomplete : 0.485655E-06 -0.347878E-06 -0.158975E-05 + Pulay + GGA : -0.766769E-01 -0.602137E-01 0.537315E+00 + Van der Waals : -0.893706E-04 -0.927045E-04 0.257867E-03 + ---------------------------------------------------------------- + Total forces( 220) : 0.186127E-03 0.318251E-03 0.240925E-04 + atom # 221 + Hellmann-Feynman : -0.329316E-01 0.190884E-01 0.177521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.299214E-05 0.429901E-06 -0.149652E-03 + Hartree pot. SCF incomplete : -0.322834E-07 -0.261714E-06 -0.563460E-06 + Pulay + GGA : 0.331170E-01 -0.191700E-01 -0.177023E+00 + Van der Waals : 0.225586E-04 -0.205371E-04 -0.936092E-04 + ---------------------------------------------------------------- + Total forces( 221) : 0.204942E-03 -0.102031E-03 0.253985E-03 + atom # 222 + Hellmann-Feynman : 0.988345E-02 -0.594597E-02 -0.143321E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103612E-03 0.999084E-04 0.552745E-02 + Hartree pot. SCF incomplete : 0.174976E-06 -0.100570E-06 0.179142E-05 + Pulay + GGA : -0.983246E-02 0.589217E-02 0.144154E+02 + Van der Waals : -0.249251E-04 0.165572E-04 -0.886440E-01 + ---------------------------------------------------------------- + Total forces( 222) : -0.773805E-04 0.625689E-04 0.190564E-03 + atom # 223 + Hellmann-Feynman : -0.378990E-01 -0.919386E-01 0.244362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.517091E-04 -0.726402E-04 0.206854E-02 + Hartree pot. SCF incomplete : -0.324647E-06 0.184702E-07 0.923915E-06 + Pulay + GGA : 0.380450E-01 0.922982E-01 -0.249512E+00 + Van der Waals : -0.963947E-05 0.854442E-04 0.281668E-02 + ---------------------------------------------------------------- + Total forces( 223) : 0.843239E-04 0.372377E-03 -0.263576E-03 + atom # 224 + Hellmann-Feynman : 0.418377E-01 -0.243427E-01 -0.174953E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572955E-03 0.342245E-03 -0.663171E-02 + Hartree pot. SCF incomplete : -0.266134E-06 0.149036E-06 -0.958631E-07 + Pulay + GGA : -0.410505E-01 0.238738E-01 0.181497E+01 + Van der Waals : -0.228275E-03 0.148148E-03 -0.581361E-01 + ---------------------------------------------------------------- + Total forces( 224) : -0.143553E-04 0.216327E-04 0.669648E-03 + atom # 225 + Hellmann-Feynman : 0.237717E-04 -0.257961E-01 0.192689E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121532E-07 -0.298729E-04 0.553784E-02 + Hartree pot. SCF incomplete : -0.309161E-08 0.773742E-06 -0.106662E-05 + Pulay + GGA : -0.224738E-04 0.248219E-01 -0.193349E+01 + Van der Waals : 0.392839E-04 0.309623E-06 0.586456E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.405666E-04 -0.100300E-02 0.575812E-01 + atom # 226 + Hellmann-Feynman : -0.210681E+00 -0.121539E+00 0.141850E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159686E-03 0.508866E-04 -0.351940E-02 + Hartree pot. SCF incomplete : 0.650186E-06 0.361931E-06 0.180957E-05 + Pulay + GGA : 0.204019E+00 0.117683E+00 -0.142550E+02 + Van der Waals : -0.644842E-04 0.977749E-05 0.884265E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.656682E-02 -0.379527E-02 0.148955E-01 + atom # 227 + Hellmann-Feynman : -0.365021E-04 0.202370E+00 -0.148634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.682976E-08 0.345545E-04 -0.763466E-04 + Hartree pot. SCF incomplete : 0.585493E-06 -0.153116E-05 -0.865297E-06 + Pulay + GGA : 0.354921E-04 -0.202310E+00 0.148740E+00 + Van der Waals : -0.455953E-06 -0.135913E-03 0.215995E-03 + ---------------------------------------------------------------- + Total forces( 227) : -0.873641E-06 -0.425307E-04 0.244741E-03 + atom # 228 + Hellmann-Feynman : 0.102733E-04 -0.415929E-04 -0.313126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218806E-08 0.223683E-06 -0.151512E-02 + Hartree pot. SCF incomplete : 0.114854E-06 0.690344E-07 0.702590E-07 + Pulay + GGA : -0.964392E-05 -0.404301E-05 0.281568E+00 + Van der Waals : -0.166284E-06 0.125460E-06 -0.329552E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.580178E-06 -0.452177E-04 -0.363681E-01 + atom # 229 + Hellmann-Feynman : 0.296965E-01 0.171475E-01 -0.723740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223448E-06 0.148963E-05 -0.134444E-04 + Hartree pot. SCF incomplete : 0.914426E-06 0.539071E-06 0.135320E-05 + Pulay + GGA : -0.300053E-01 -0.173424E-01 0.683914E+00 + Van der Waals : 0.360782E-05 0.198571E-05 -0.465221E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.304072E-03 -0.190835E-03 -0.403034E-01 + atom # 230 + Hellmann-Feynman : -0.874516E-06 0.903091E-01 0.516885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103626E-07 0.117446E-04 0.112547E-03 + Hartree pot. SCF incomplete : 0.215924E-06 -0.337022E-06 0.618313E-07 + Pulay + GGA : 0.381843E-06 -0.902369E-01 -0.516532E+00 + Van der Waals : -0.422133E-06 -0.887166E-04 -0.370914E-03 + ---------------------------------------------------------------- + Total forces( 230) : -0.709246E-06 -0.506347E-05 0.946988E-04 + atom # 231 + Hellmann-Feynman : -0.411350E-05 0.440019E-04 0.502560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435607E-07 0.253180E-06 0.222440E-03 + Hartree pot. SCF incomplete : -0.320593E-06 -0.185366E-06 -0.447118E-07 + Pulay + GGA : 0.648052E-05 -0.344329E-04 -0.502156E+00 + Van der Waals : -0.405109E-06 0.227725E-06 -0.270088E-03 + ---------------------------------------------------------------- + Total forces( 231) : 0.159776E-05 0.986456E-05 0.356900E-03 + atom # 232 + Hellmann-Feynman : 0.102880E+00 0.594520E-01 -0.433763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619008E-05 -0.381961E-05 -0.114931E-03 + Hartree pot. SCF incomplete : 0.138174E-07 -0.325791E-07 -0.739906E-06 + Pulay + GGA : -0.102840E+00 -0.594167E-01 0.433826E+00 + Van der Waals : -0.113001E-03 -0.659561E-04 0.357612E-03 + ---------------------------------------------------------------- + Total forces( 232) : -0.792933E-04 -0.345542E-04 0.304166E-03 + atom # 233 + Hellmann-Feynman : -0.154013E-04 0.198947E-01 0.657830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199927E-07 0.184449E-04 0.319871E-03 + Hartree pot. SCF incomplete : -0.288626E-07 0.163761E-06 0.300565E-06 + Pulay + GGA : 0.161830E-04 -0.200432E-01 -0.659454E+00 + Van der Waals : -0.579342E-07 -0.175638E-05 0.231047E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.674893E-06 -0.131654E-03 -0.107307E-02 + atom # 234 + Hellmann-Feynman : -0.140440E-04 0.740634E-05 -0.581354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607297E-08 -0.813453E-06 -0.258302E-03 + Hartree pot. SCF incomplete : 0.202434E-06 0.116488E-06 -0.653590E-06 + Pulay + GGA : 0.141553E-04 0.930926E-05 0.580863E+00 + Van der Waals : 0.112673E-06 0.583108E-06 0.293370E-03 + ---------------------------------------------------------------- + Total forces( 234) : 0.420320E-06 0.166017E-04 -0.456186E-03 + atom # 235 + Hellmann-Feynman : 0.151145E+00 0.874648E-01 0.187845E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.165114E-04 0.878488E-05 -0.144793E-03 + Hartree pot. SCF incomplete : 0.290372E-06 0.171719E-06 -0.881999E-06 + Pulay + GGA : -0.151392E+00 -0.875918E-01 -0.188600E+00 + Van der Waals : -0.117704E-03 -0.637502E-04 -0.483602E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.347747E-03 -0.181773E-03 -0.949549E-03 + atom # 236 + Hellmann-Feynman : -0.625563E-04 0.114481E-01 -0.143319E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733313E-06 -0.787601E-04 0.552873E-02 + Hartree pot. SCF incomplete : 0.381607E-08 0.204408E-06 0.179835E-05 + Pulay + GGA : 0.403920E-04 -0.113848E-01 0.144152E+02 + Van der Waals : 0.202014E-04 -0.608797E-04 -0.886601E-01 + ---------------------------------------------------------------- + Total forces( 236) : -0.269243E-05 -0.761569E-04 0.199676E-03 + atom # 237 + Hellmann-Feynman : 0.280938E-04 -0.512288E-04 0.201567E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.817891E-07 0.164928E-05 0.194063E-02 + Hartree pot. SCF incomplete : -0.631127E-07 -0.526360E-07 0.128065E-05 + Pulay + GGA : -0.303642E-04 0.622895E-04 -0.207255E+00 + Van der Waals : -0.332860E-06 0.909569E-06 0.300822E-02 + ---------------------------------------------------------------- + Total forces( 237) : -0.274812E-05 0.135669E-04 -0.737422E-03 + atom # 238 + Hellmann-Feynman : 0.466988E-01 0.267125E-01 -0.186077E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414946E-05 0.184560E-04 -0.647536E-02 + Hartree pot. SCF incomplete : 0.216718E-06 0.117029E-06 -0.360674E-06 + Pulay + GGA : -0.467005E-01 -0.267688E-01 0.192517E+01 + Van der Waals : -0.186564E-03 -0.608100E-04 -0.580238E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.183863E-03 -0.985719E-04 -0.100714E-03 + atom # 239 + Hellmann-Feynman : 0.154737E-01 -0.835720E-02 0.191454E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132370E-03 -0.199957E-03 0.533441E-02 + Hartree pot. SCF incomplete : -0.195096E-06 -0.444062E-06 -0.848064E-06 + Pulay + GGA : -0.151763E-01 0.866072E-02 -0.192321E+01 + Van der Waals : 0.303211E-04 -0.136058E-04 0.586117E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.195233E-03 0.895108E-04 0.552814E-01 + atom # 240 + Hellmann-Feynman : 0.505781E-05 -0.513271E-01 0.142749E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203103E-07 0.191666E-03 -0.300561E-02 + Hartree pot. SCF incomplete : 0.131018E-06 -0.118027E-05 0.213161E-05 + Pulay + GGA : -0.516722E-05 0.495034E-01 -0.143425E+02 + Van der Waals : -0.387799E-04 -0.312064E-06 0.884436E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.387786E-04 -0.163358E-02 0.179254E-01 + atom # 241 + Hellmann-Feynman : -0.482159E-01 -0.400535E-01 -0.141592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.443529E-06 -0.786642E-05 -0.787333E-04 + Hartree pot. SCF incomplete : 0.492786E-06 -0.233132E-05 -0.186751E-05 + Pulay + GGA : 0.482112E-01 0.400183E-01 0.141672E+00 + Van der Waals : 0.318877E-04 0.488350E-04 0.192077E-03 + ---------------------------------------------------------------- + Total forces( 241) : 0.272564E-04 0.346612E-05 0.191455E-03 + atom # 242 + Hellmann-Feynman : 0.205474E-01 -0.677816E-01 -0.157596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542596E-05 0.147856E-05 -0.154483E-02 + Hartree pot. SCF incomplete : -0.233664E-07 0.453119E-06 0.130769E-05 + Pulay + GGA : -0.206397E-01 0.652016E-01 0.130706E+00 + Van der Waals : -0.150404E-05 0.136539E-05 -0.328559E-02 + ---------------------------------------------------------------- + Total forces( 242) : -0.883488E-04 -0.257664E-02 -0.317195E-01 + atom # 243 + Hellmann-Feynman : 0.134812E-04 -0.106043E-01 -0.759514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107063E-07 0.622305E-05 0.170645E-04 + Hartree pot. SCF incomplete : 0.253106E-06 -0.810895E-06 -0.631295E-06 + Pulay + GGA : -0.129999E-04 0.923886E-02 0.715955E+00 + Van der Waals : -0.264838E-06 0.213577E-04 -0.461292E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.458939E-06 -0.133870E-02 -0.440039E-01 + atom # 244 + Hellmann-Feynman : 0.280702E-02 -0.360314E-01 0.537854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175371E-04 -0.823254E-05 0.867517E-04 + Hartree pot. SCF incomplete : -0.230090E-06 0.107020E-05 -0.102838E-05 + Pulay + GGA : -0.255033E-02 0.362501E-01 -0.536784E+00 + Van der Waals : -0.409659E-04 -0.150247E-04 -0.441038E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.233025E-03 0.196432E-03 0.715325E-03 + atom # 245 + Hellmann-Feynman : 0.662891E-03 -0.734237E-02 0.461967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.420100E-05 -0.421872E-05 0.204853E-03 + Hartree pot. SCF incomplete : -0.612820E-06 0.955142E-06 -0.730005E-06 + Pulay + GGA : -0.661263E-03 0.738058E-02 -0.461410E+00 + Van der Waals : -0.154988E-04 0.389593E-04 -0.247646E-03 + ---------------------------------------------------------------- + Total forces( 245) : -0.102825E-04 0.739008E-04 0.513108E-03 + atom # 246 + Hellmann-Feynman : 0.161787E-04 -0.112140E+00 -0.466704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234990E-07 0.116300E-04 -0.118175E-03 + Hartree pot. SCF incomplete : -0.119483E-06 0.139291E-05 -0.988407E-06 + Pulay + GGA : -0.176818E-04 0.112198E+00 0.466962E+00 + Van der Waals : 0.161699E-05 0.667086E-04 0.488579E-03 + ---------------------------------------------------------------- + Total forces( 246) : 0.178914E-07 0.137981E-03 0.628070E-03 + atom # 247 + Hellmann-Feynman : -0.122499E+00 -0.740432E-02 0.596099E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.489614E-05 -0.807394E-05 0.260334E-03 + Hartree pot. SCF incomplete : -0.304090E-06 -0.159173E-07 -0.320978E-06 + Pulay + GGA : 0.122905E+00 0.749988E-02 -0.596367E+00 + Van der Waals : 0.135981E-03 -0.161105E-04 0.332667E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.536314E-03 0.713592E-04 0.325272E-03 + atom # 248 + Hellmann-Feynman : 0.907894E-01 0.364143E-01 -0.537328E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112084E-04 -0.102418E-04 -0.266689E-03 + Hartree pot. SCF incomplete : -0.564755E-07 0.573077E-06 -0.152697E-05 + Pulay + GGA : -0.903209E-01 -0.363497E-01 0.537369E+00 + Van der Waals : -0.120903E-03 -0.352505E-04 0.261315E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.358789E-03 0.197628E-04 0.337658E-04 + atom # 249 + Hellmann-Feynman : 0.127742E-04 -0.380579E-01 0.177452E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.568299E-08 -0.348920E-05 -0.150405E-03 + Hartree pot. SCF incomplete : -0.229587E-06 0.967828E-07 -0.574726E-06 + Pulay + GGA : -0.121982E-04 0.382740E-01 -0.176959E+00 + Van der Waals : -0.315842E-08 0.288752E-04 -0.933640E-04 + ---------------------------------------------------------------- + Total forces( 249) : 0.348968E-06 0.241553E-03 0.248595E-03 + atom # 250 + Hellmann-Feynman : -0.103916E+00 0.322694E-01 -0.141812E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.485755E-04 0.119450E-03 0.638876E-02 + Hartree pot. SCF incomplete : -0.342729E-06 -0.629848E-06 0.156355E-05 + Pulay + GGA : 0.103174E+00 -0.327054E-01 0.142635E+02 + Van der Waals : 0.368362E-03 -0.137930E-03 -0.884973E-01 + ---------------------------------------------------------------- + Total forces( 250) : -0.422464E-03 -0.455099E-03 0.197951E-03 + atom # 251 + Hellmann-Feynman : -0.986584E-01 0.131940E-01 0.244407E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.913010E-04 -0.598749E-05 0.206841E-02 + Hartree pot. SCF incomplete : -0.139104E-06 -0.286605E-06 0.923715E-06 + Pulay + GGA : 0.990458E-01 -0.132242E-01 -0.249572E+00 + Van der Waals : 0.632329E-04 -0.584446E-04 0.282198E-02 + ---------------------------------------------------------------- + Total forces( 251) : 0.359235E-03 -0.949531E-04 -0.274088E-03 + atom # 252 + Hellmann-Feynman : 0.617037E-04 0.481282E-01 -0.174975E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874354E-06 -0.642475E-03 -0.662946E-02 + Hartree pot. SCF incomplete : -0.648383E-08 -0.306487E-06 -0.922281E-07 + Pulay + GGA : -0.205358E-04 -0.472713E-01 0.181515E+01 + Van der Waals : -0.423542E-04 -0.207007E-03 -0.581094E-01 + ---------------------------------------------------------------- + Total forces( 252) : -0.318420E-06 0.714741E-05 0.668253E-03 + atom # 253 + Hellmann-Feynman : 0.126094E-05 -0.632566E-01 0.200588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131654E-07 -0.172750E-03 0.540759E-02 + Hartree pot. SCF incomplete : -0.770501E-07 0.683752E-06 -0.828290E-06 + Pulay + GGA : -0.202862E-05 0.610174E-01 -0.201129E+01 + Van der Waals : 0.401240E-04 -0.433765E-05 0.586279E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.392661E-04 -0.241557E-02 0.586237E-01 + atom # 254 + Hellmann-Feynman : -0.163084E+00 0.355201E-02 0.142119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355561E-03 -0.780277E-04 -0.275106E-02 + Hartree pot. SCF incomplete : 0.634751E-06 -0.520977E-07 0.209415E-05 + Pulay + GGA : 0.157628E+00 -0.281298E-02 -0.142833E+02 + Van der Waals : -0.691738E-04 0.173139E-04 0.884618E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.516860E-02 0.678271E-03 0.143792E-01 + atom # 255 + Hellmann-Feynman : -0.248505E-04 -0.603310E-01 -0.179262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.422246E-08 -0.454514E-05 -0.879897E-04 + Hartree pot. SCF incomplete : 0.450310E-06 -0.667923E-06 -0.325341E-05 + Pulay + GGA : 0.238252E-04 0.603519E-01 0.179377E+00 + Van der Waals : -0.143394E-07 0.476656E-04 0.265760E-03 + ---------------------------------------------------------------- + Total forces( 255) : -0.585117E-06 0.633606E-04 0.289420E-03 + atom # 256 + Hellmann-Feynman : -0.166430E-05 0.356166E-01 -0.193593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710702E-08 0.599583E-06 -0.151591E-02 + Hartree pot. SCF incomplete : -0.156689E-06 0.282592E-06 0.715003E-06 + Pulay + GGA : 0.153586E-05 -0.330684E-01 0.165826E+00 + Van der Waals : -0.422204E-08 -0.207808E-05 -0.328323E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.282241E-06 0.254698E-02 -0.325651E-01 + atom # 257 + Hellmann-Feynman : -0.303379E-03 -0.321888E-01 -0.636764E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229510E-05 0.243183E-05 -0.123924E-05 + Hartree pot. SCF incomplete : -0.335103E-06 0.776615E-06 0.122803E-05 + Pulay + GGA : 0.451812E-03 0.307766E-01 0.597874E+00 + Van der Waals : 0.391011E-05 -0.203333E-04 -0.510290E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.149713E-03 -0.142933E-02 -0.394002E-01 + atom # 258 + Hellmann-Feynman : -0.197627E-05 -0.617841E-01 0.419921E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244411E-07 -0.155202E-04 0.640889E-04 + Hartree pot. SCF incomplete : 0.800397E-06 -0.567348E-07 0.810456E-06 + Pulay + GGA : -0.314159E-06 0.619377E-01 -0.418367E+00 + Van der Waals : -0.289404E-07 0.375933E-04 -0.329607E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.149454E-05 0.175616E-03 0.128934E-02 + atom # 259 + Hellmann-Feynman : 0.540203E-05 0.270150E-01 0.460135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188481E-08 0.915429E-05 0.204450E-03 + Hartree pot. SCF incomplete : 0.165684E-05 -0.304637E-05 -0.379255E-06 + Pulay + GGA : -0.783039E-05 -0.269609E-01 -0.459596E+00 + Van der Waals : -0.453839E-06 -0.881527E-04 -0.238668E-03 + ---------------------------------------------------------------- + Total forces( 259) : -0.122723E-05 -0.278762E-04 0.503635E-03 + atom # 260 + Hellmann-Feynman : 0.557073E-01 -0.305081E-01 -0.416064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144618E-05 -0.229557E-05 -0.121737E-03 + Hartree pot. SCF incomplete : 0.196544E-05 -0.165585E-05 0.422156E-06 + Pulay + GGA : -0.558060E-01 0.306413E-01 0.416568E+00 + Van der Waals : -0.225361E-04 0.215928E-04 0.375964E-03 + ---------------------------------------------------------------- + Total forces( 260) : -0.117778E-03 0.150794E-03 0.758791E-03 + atom # 261 + Hellmann-Feynman : -0.577995E-05 0.112318E-02 0.574406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267340E-07 -0.104102E-04 0.374968E-03 + Hartree pot. SCF incomplete : 0.148969E-07 -0.144704E-06 -0.860991E-06 + Pulay + GGA : 0.532528E-05 -0.811932E-03 -0.573900E+00 + Van der Waals : -0.842740E-07 0.329496E-05 0.309672E-03 + ---------------------------------------------------------------- + Total forces( 261) : -0.497311E-06 0.303984E-03 0.118920E-02 + atom # 262 + Hellmann-Feynman : 0.307029E-04 -0.508537E-01 -0.462132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.299427E-07 -0.209690E-04 -0.292265E-03 + Hartree pot. SCF incomplete : -0.244387E-06 0.447409E-06 -0.604539E-06 + Pulay + GGA : -0.303724E-04 0.511622E-01 0.463461E+00 + Van der Waals : 0.121745E-06 -0.402992E-04 0.183940E-03 + ---------------------------------------------------------------- + Total forces( 262) : 0.237795E-06 0.247659E-03 0.122066E-02 + atom # 263 + Hellmann-Feynman : 0.252657E-01 -0.154498E-01 0.218212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675681E-05 -0.202424E-04 -0.160714E-03 + Hartree pot. SCF incomplete : 0.784144E-07 0.112039E-06 -0.533612E-06 + Pulay + GGA : -0.253842E-01 0.156673E-01 -0.216894E+00 + Van der Waals : -0.191248E-04 -0.109009E-05 -0.854531E-05 + ---------------------------------------------------------------- + Total forces( 263) : -0.144276E-03 0.196269E-03 0.114755E-02 + atom # 264 + Hellmann-Feynman : -0.408847E-04 -0.139688E+00 -0.142312E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.263809E-06 -0.238383E-03 0.629735E-02 + Hartree pot. SCF incomplete : 0.652353E-07 0.528628E-06 0.179926E-05 + Pulay + GGA : -0.103523E-04 0.139653E+00 0.143143E+02 + Van der Waals : 0.513062E-04 -0.529485E-04 -0.886136E-01 + ---------------------------------------------------------------- + Total forces( 264) : 0.398168E-06 -0.326309E-03 0.776124E-03 + atom # 265 + Hellmann-Feynman : 0.516650E-05 -0.305977E-01 0.194511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.123811E-06 0.446883E-04 0.201014E-02 + Hartree pot. SCF incomplete : 0.174954E-06 -0.496119E-07 0.101857E-05 + Pulay + GGA : -0.488467E-05 0.309585E-01 -0.198330E+00 + Van der Waals : -0.457930E-06 0.102170E-04 0.299080E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.124957E-06 0.415629E-03 0.118252E-02 + atom # 266 + Hellmann-Feynman : -0.245229E-01 -0.123632E-01 -0.189587E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128672E-03 -0.875727E-03 -0.662555E-02 + Hartree pot. SCF incomplete : 0.588367E-06 0.911491E-07 -0.143435E-06 + Pulay + GGA : 0.248347E-01 0.131986E-01 0.196197E+01 + Van der Waals : -0.165357E-03 -0.594238E-04 -0.581648E-01 + ---------------------------------------------------------------- + Total forces( 266) : 0.275782E-03 -0.995965E-04 0.131045E-02 + atom # 267 + Hellmann-Feynman : -0.705721E-02 -0.398005E-02 0.181863E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141893E-03 -0.100702E-03 0.545605E-02 + Hartree pot. SCF incomplete : -0.191514E-06 -0.106893E-06 -0.791483E-06 + Pulay + GGA : 0.809311E-02 0.457787E-02 -0.182830E+01 + Van der Waals : 0.424833E-04 -0.213501E-04 0.586249E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.936303E-03 0.475655E-03 0.544044E-01 + atom # 268 + Hellmann-Feynman : 0.389665E-05 -0.305726E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.653546E-07 -0.273154E-03 -0.301314E-02 + Hartree pot. SCF incomplete : -0.105122E-07 -0.570322E-06 0.321057E-05 + Pulay + GGA : -0.407047E-05 0.302648E-01 -0.144767E+02 + Van der Waals : -0.358156E-04 0.324461E-04 0.884440E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.360653E-04 -0.549111E-03 0.231967E-01 + atom # 269 + Hellmann-Feynman : 0.270837E-02 0.157311E-02 -0.153809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.288698E-05 0.231457E-05 -0.776644E-04 + Hartree pot. SCF incomplete : 0.305694E-05 0.171163E-05 -0.639041E-05 + Pulay + GGA : -0.274026E-02 -0.159105E-02 0.153883E+00 + Van der Waals : -0.158049E-04 -0.940590E-05 0.198005E-03 + ---------------------------------------------------------------- + Total forces( 269) : -0.417556E-04 -0.233203E-04 0.187952E-03 + atom # 270 + Hellmann-Feynman : 0.439315E-01 -0.333693E-01 -0.239680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115258E-04 -0.162261E-04 -0.152362E-02 + Hartree pot. SCF incomplete : 0.614337E-08 0.121651E-06 0.459439E-06 + Pulay + GGA : -0.415668E-01 0.322824E-01 0.209441E+00 + Van der Waals : -0.495011E-05 -0.567124E-05 -0.327687E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.234828E-02 -0.110875E-02 -0.350386E-01 + atom # 271 + Hellmann-Feynman : 0.116723E-05 -0.598791E-01 -0.615532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148514E-07 0.459907E-05 -0.467092E-05 + Hartree pot. SCF incomplete : -0.702412E-06 0.905482E-06 0.986132E-06 + Pulay + GGA : -0.150758E-05 0.586146E-01 0.576851E+00 + Van der Waals : -0.228717E-06 -0.896277E-05 -0.467022E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.128632E-05 -0.126794E-02 -0.391519E-01 + atom # 272 + Hellmann-Feynman : -0.804816E-01 -0.463775E-01 0.436935E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.775938E-05 -0.483793E-05 0.746470E-04 + Hartree pot. SCF incomplete : -0.396098E-06 -0.169345E-06 0.104454E-05 + Pulay + GGA : 0.805309E-01 0.464134E-01 -0.435353E+00 + Van der Waals : 0.545890E-04 0.344838E-04 -0.364666E-03 + ---------------------------------------------------------------- + Total forces( 272) : 0.958108E-04 0.653515E-04 0.129329E-02 + atom # 273 + Hellmann-Feynman : 0.946679E-03 -0.421886E-01 0.470332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.882021E-05 -0.127460E-04 0.187628E-03 + Hartree pot. SCF incomplete : -0.416141E-05 0.774243E-05 -0.360182E-06 + Pulay + GGA : -0.899256E-03 0.422503E-01 -0.469696E+00 + Van der Waals : -0.273994E-04 0.179324E-04 -0.243672E-03 + ---------------------------------------------------------------- + Total forces( 273) : 0.704179E-05 0.746143E-04 0.579624E-03 + atom # 274 + Hellmann-Feynman : -0.334294E-04 -0.160832E-01 -0.384976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112369E-08 0.105060E-04 -0.124537E-03 + Hartree pot. SCF incomplete : 0.138361E-05 0.102561E-05 0.177245E-05 + Pulay + GGA : 0.319530E-04 0.162133E-01 0.385694E+00 + Van der Waals : 0.108321E-06 -0.510813E-04 0.341828E-03 + ---------------------------------------------------------------- + Total forces( 274) : 0.166051E-07 0.905666E-04 0.936603E-03 + atom # 275 + Hellmann-Feynman : 0.823007E-02 0.462782E-02 0.619978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.197009E-05 0.357565E-05 0.375156E-03 + Hartree pot. SCF incomplete : -0.419587E-06 -0.251028E-06 -0.724316E-06 + Pulay + GGA : -0.833527E-02 -0.469654E-02 -0.619671E+00 + Van der Waals : 0.608376E-05 0.201378E-04 0.334406E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.975597E-04 -0.452647E-04 0.101508E-02 + atom # 276 + Hellmann-Feynman : 0.499051E-02 -0.262481E-01 -0.420433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.754437E-05 0.980912E-05 -0.234684E-03 + Hartree pot. SCF incomplete : 0.108579E-06 0.195219E-07 -0.603551E-06 + Pulay + GGA : -0.491575E-02 0.263742E-01 0.421904E+00 + Van der Waals : -0.231886E-04 -0.832750E-05 0.196970E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.441312E-04 0.127505E-03 0.143303E-02 + atom # 277 + Hellmann-Feynman : -0.977450E-05 -0.214967E-01 0.141466E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.561305E-08 0.157728E-04 -0.124774E-03 + Hartree pot. SCF incomplete : -0.226649E-07 0.390065E-06 -0.814788E-06 + Pulay + GGA : 0.121879E-04 0.215600E-01 -0.140182E+00 + Van der Waals : 0.178330E-06 0.254891E-04 0.119379E-03 + ---------------------------------------------------------------- + Total forces( 277) : 0.257462E-05 0.105021E-03 0.127795E-02 + atom # 278 + Hellmann-Feynman : -0.793396E-01 -0.459068E-01 -0.144039E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.458112E-03 -0.226179E-03 0.584811E-02 + Hartree pot. SCF incomplete : -0.966351E-07 -0.608786E-07 0.186919E-05 + Pulay + GGA : 0.790735E-01 0.458069E-01 0.144877E+02 + Van der Waals : 0.289664E-03 0.878217E-04 -0.885513E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.434623E-03 -0.238259E-03 0.104393E-02 + atom # 279 + Hellmann-Feynman : -0.601157E-01 -0.394091E-01 0.247929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.386498E-04 0.285891E-04 0.204658E-02 + Hartree pot. SCF incomplete : -0.423809E-07 -0.635953E-07 0.117503E-05 + Pulay + GGA : 0.598134E-01 0.393532E-01 -0.251523E+00 + Van der Waals : 0.130504E-03 0.103280E-03 0.277411E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.210450E-03 0.759762E-04 0.122808E-02 + atom # 280 + Hellmann-Feynman : 0.420030E-04 -0.132324E-01 -0.179387E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616102E-06 -0.218127E-03 -0.655866E-02 + Hartree pot. SCF incomplete : -0.389815E-07 -0.392155E-07 -0.487432E-06 + Pulay + GGA : -0.984079E-05 0.133024E-01 0.186018E+01 + Van der Waals : -0.329632E-04 0.214238E-03 -0.580471E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.223866E-06 0.660761E-04 0.170681E-02 + atom # 281 + Hellmann-Feynman : -0.549232E-01 0.319056E-01 0.200587E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133500E-03 0.584437E-04 0.540757E-02 + Hartree pot. SCF incomplete : 0.542660E-06 -0.397477E-06 -0.816146E-06 + Pulay + GGA : 0.529830E-01 -0.307907E-01 -0.201129E+01 + Van der Waals : 0.572972E-04 -0.319971E-04 0.586305E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.201588E-02 0.114088E-02 0.586189E-01 + atom # 282 + Hellmann-Feynman : -0.264852E-01 0.153185E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201347E-03 0.749561E-04 -0.301270E-02 + Hartree pot. SCF incomplete : -0.498259E-06 0.268394E-06 0.323420E-05 + Pulay + GGA : 0.262185E-01 -0.151686E-01 -0.144767E+02 + Van der Waals : -0.255970E-04 0.148900E-04 0.884426E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.494169E-03 0.240015E-03 0.231944E-01 + atom # 283 + Hellmann-Feynman : -0.523666E-01 0.301904E-01 -0.179285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.465450E-05 0.358977E-05 -0.877008E-04 + Hartree pot. SCF incomplete : -0.290571E-06 0.761676E-06 -0.318957E-05 + Pulay + GGA : 0.523853E-01 -0.301982E-01 0.179398E+00 + Van der Waals : 0.392202E-04 -0.235421E-04 0.267095E-03 + ---------------------------------------------------------------- + Total forces( 283) : 0.529869E-04 -0.269904E-04 0.289165E-03 + atom # 284 + Hellmann-Feynman : -0.685426E-02 0.548089E-01 -0.239506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199538E-04 -0.156763E-05 -0.152357E-02 + Hartree pot. SCF incomplete : 0.896167E-07 -0.623656E-07 0.440860E-06 + Pulay + GGA : 0.713315E-02 -0.522777E-01 0.209270E+00 + Van der Waals : -0.749132E-05 -0.185303E-05 -0.327710E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.251540E-03 0.252777E-02 -0.350356E-01 + atom # 285 + Hellmann-Feynman : -0.518369E-01 0.299443E-01 -0.615482E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298961E-05 -0.408793E-06 -0.468295E-05 + Hartree pot. SCF incomplete : 0.426034E-06 -0.105503E-05 0.970007E-06 + Pulay + GGA : 0.507584E-01 -0.293352E-01 0.576801E+00 + Van der Waals : -0.803422E-05 0.419204E-05 -0.467063E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.108309E-02 0.611831E-03 -0.391513E-01 + atom # 286 + Hellmann-Feynman : -0.536241E-01 0.310539E-01 0.420002E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134990E-04 0.771660E-05 0.642933E-04 + Hartree pot. SCF incomplete : 0.406556E-06 0.774671E-06 0.768336E-06 + Pulay + GGA : 0.537503E-01 -0.311168E-01 -0.418452E+00 + Van der Waals : 0.286599E-04 -0.242331E-04 -0.330302E-03 + ---------------------------------------------------------------- + Total forces( 286) : 0.141789E-03 -0.786680E-04 0.128507E-02 + atom # 287 + Hellmann-Feynman : -0.360226E-01 0.220302E-01 0.470260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155807E-04 -0.777600E-06 0.187680E-03 + Hartree pot. SCF incomplete : 0.406519E-05 -0.776397E-05 -0.324256E-06 + Pulay + GGA : 0.360989E-01 -0.220120E-01 -0.469625E+00 + Van der Waals : -0.399036E-05 -0.312042E-04 -0.242220E-03 + ---------------------------------------------------------------- + Total forces( 287) : 0.608504E-04 -0.215564E-04 0.580812E-03 + atom # 288 + Hellmann-Feynman : -0.139669E-01 0.804655E-02 -0.385012E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.941749E-05 -0.547302E-05 -0.124618E-03 + Hartree pot. SCF incomplete : 0.162279E-05 0.601652E-06 0.180470E-05 + Pulay + GGA : 0.140698E-01 -0.810036E-02 0.385729E+00 + Van der Waals : -0.457695E-04 0.258466E-04 0.342816E-03 + ---------------------------------------------------------------- + Total forces( 288) : 0.681343E-04 -0.328370E-04 0.937031E-03 + atom # 289 + Hellmann-Feynman : 0.106004E-02 -0.629786E-03 0.574380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118387E-04 0.679404E-05 0.373778E-03 + Hartree pot. SCF incomplete : -0.141118E-06 0.607268E-07 -0.847302E-06 + Pulay + GGA : -0.797857E-03 0.495145E-03 -0.573883E+00 + Van der Waals : 0.985966E-05 -0.645774E-05 0.315571E-03 + ---------------------------------------------------------------- + Total forces( 289) : 0.260062E-03 -0.134244E-03 0.118535E-02 + atom # 290 + Hellmann-Feynman : -0.201828E-01 0.174810E-01 -0.420464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.497717E-05 -0.126708E-04 -0.234891E-03 + Hartree pot. SCF incomplete : 0.425078E-07 0.797492E-07 -0.613246E-06 + Pulay + GGA : 0.203289E-01 -0.174700E-01 0.421933E+00 + Van der Waals : -0.266449E-04 -0.133346E-04 0.200158E-03 + ---------------------------------------------------------------- + Total forces( 290) : 0.124543E-03 -0.149824E-04 0.143409E-02 + atom # 291 + Hellmann-Feynman : -0.186963E-01 0.106313E-01 0.141443E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131255E-04 -0.832722E-05 -0.125134E-03 + Hartree pot. SCF incomplete : 0.329245E-06 -0.239127E-06 -0.826871E-06 + Pulay + GGA : 0.187490E-01 -0.106525E-01 -0.140162E+00 + Van der Waals : 0.147191E-04 -0.745512E-05 0.128230E-03 + ---------------------------------------------------------------- + Total forces( 291) : 0.808309E-04 -0.372222E-04 0.128313E-02 + atom # 292 + Hellmann-Feynman : -0.120813E+00 0.696956E-01 -0.142313E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241183E-03 0.179812E-03 0.629165E-02 + Hartree pot. SCF incomplete : 0.487389E-06 -0.194981E-06 0.180488E-05 + Pulay + GGA : 0.120737E+00 -0.696753E-01 0.143144E+02 + Van der Waals : 0.285867E-04 -0.143445E-04 -0.885751E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.288178E-03 0.185514E-03 0.771368E-03 + atom # 293 + Hellmann-Feynman : -0.638672E-01 -0.326201E-01 0.247893E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108978E-05 -0.436694E-04 0.204593E-02 + Hartree pot. SCF incomplete : -0.856035E-07 -0.139078E-07 0.119453E-05 + Pulay + GGA : 0.636615E-01 0.323929E-01 -0.251476E+00 + Van der Waals : 0.152113E-03 0.759004E-04 0.276425E-02 + ---------------------------------------------------------------- + Total forces( 293) : -0.526036E-04 -0.194963E-03 0.122857E-02 + atom # 294 + Hellmann-Feynman : -0.110850E-01 0.611712E-02 -0.179383E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.204709E-03 0.135423E-03 -0.655823E-02 + Hartree pot. SCF incomplete : -0.604281E-07 -0.537291E-08 -0.488732E-06 + Pulay + GGA : 0.112017E-01 -0.621226E-02 0.186017E+01 + Van der Waals : 0.137525E-03 -0.580983E-04 -0.580726E-01 + ---------------------------------------------------------------- + Total forces( 294) : 0.494570E-04 -0.178298E-04 0.170633E-02 + atom # 295 + Hellmann-Feynman : -0.151341E-01 -0.896397E-02 0.191482E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.909843E-04 0.185976E-03 0.533378E-02 + Hartree pot. SCF incomplete : -0.254787E-06 0.404162E-06 -0.109285E-05 + Pulay + GGA : 0.152485E-01 0.855342E-02 -0.192347E+01 + Van der Waals : 0.534090E-04 -0.181981E-04 0.586152E-01 + ---------------------------------------------------------------- + Total forces( 295) : 0.765976E-04 -0.242363E-03 0.552967E-01 + atom # 296 + Hellmann-Feynman : -0.784437E-01 -0.142825E+00 0.142118E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145806E-03 0.285385E-03 -0.275129E-02 + Hartree pot. SCF incomplete : 0.247401E-06 0.573563E-06 0.209410E-05 + Pulay + GGA : 0.763583E-01 0.137726E+00 -0.142831E+02 + Van der Waals : -0.572849E-04 -0.270099E-05 0.884592E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.199664E-02 -0.481530E-02 0.143748E-01 + atom # 297 + Hellmann-Feynman : -0.105140E-01 0.617115E-01 -0.141473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.755930E-05 0.551944E-05 -0.783848E-04 + Hartree pot. SCF incomplete : 0.578672E-07 -0.156379E-05 -0.604052E-06 + Pulay + GGA : 0.104812E-01 -0.616816E-01 0.141547E+00 + Van der Waals : 0.235223E-04 -0.523441E-04 0.196108E-03 + ---------------------------------------------------------------- + Total forces( 297) : -0.168309E-04 -0.185702E-04 0.191429E-03 + atom # 298 + Hellmann-Feynman : 0.308924E-01 -0.178155E-01 -0.193610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232645E-06 0.327630E-07 -0.151606E-02 + Hartree pot. SCF incomplete : 0.144171E-06 -0.278120E-06 0.683009E-06 + Pulay + GGA : -0.286478E-01 0.164746E-01 0.165839E+00 + Van der Waals : -0.197279E-05 0.180495E-05 -0.328264E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.224301E-02 -0.133932E-02 -0.325685E-01 + atom # 299 + Hellmann-Feynman : -0.279821E-01 0.158862E-01 -0.636861E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.434188E-07 -0.111186E-05 -0.128629E-05 + Hartree pot. SCF incomplete : 0.521261E-06 -0.729161E-06 0.122985E-05 + Pulay + GGA : 0.268472E-01 -0.150716E-01 0.597968E+00 + Van der Waals : -0.168990E-04 0.145314E-04 -0.511242E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.115132E-02 0.827239E-03 -0.394044E-01 + atom # 300 + Hellmann-Feynman : -0.325911E-01 0.155358E-01 0.537817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150698E-04 -0.114703E-04 0.874851E-04 + Hartree pot. SCF incomplete : -0.189777E-06 0.466002E-06 0.915260E-06 + Pulay + GGA : 0.326447E-01 -0.158483E-01 -0.536756E+00 + Van der Waals : 0.500085E-05 0.424710E-04 -0.445607E-03 + ---------------------------------------------------------------- + Total forces( 300) : 0.433770E-04 -0.281043E-03 0.704003E-03 + atom # 301 + Hellmann-Feynman : 0.234744E-01 -0.134744E-01 0.460024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.782118E-05 -0.408038E-05 0.203817E-03 + Hartree pot. SCF incomplete : -0.165252E-05 0.302572E-05 -0.272939E-06 + Pulay + GGA : -0.234318E-01 0.134558E-01 -0.459488E+00 + Van der Waals : -0.791945E-04 0.431937E-04 -0.235848E-03 + ---------------------------------------------------------------- + Total forces( 301) : -0.304438E-04 0.235521E-04 0.503584E-03 + atom # 302 + Hellmann-Feynman : 0.142331E-02 0.634276E-01 -0.416009E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118722E-05 0.246954E-05 -0.121016E-03 + Hartree pot. SCF incomplete : -0.542213E-06 0.255547E-05 0.514298E-06 + Pulay + GGA : -0.135541E-02 -0.635644E-01 0.416510E+00 + Van der Waals : 0.329321E-05 -0.309673E-04 0.370513E-03 + ---------------------------------------------------------------- + Total forces( 302) : 0.694647E-04 -0.162797E-03 0.750810E-03 + atom # 303 + Hellmann-Feynman : 0.548477E-01 0.109585E+00 0.596075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.634309E-05 0.832482E-05 0.260316E-03 + Hartree pot. SCF incomplete : 0.142289E-06 0.345446E-06 -0.705614E-07 + Pulay + GGA : -0.549726E-01 -0.109939E+00 -0.596341E+00 + Van der Waals : -0.862454E-04 -0.128530E-03 0.336582E-03 + ---------------------------------------------------------------- + Total forces( 303) : -0.217388E-03 -0.473416E-03 0.330752E-03 + atom # 304 + Hellmann-Feynman : -0.439833E-01 0.255484E-01 -0.462211E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174819E-04 0.931524E-05 -0.292367E-03 + Hartree pot. SCF incomplete : 0.244072E-06 -0.456754E-06 -0.634310E-06 + Pulay + GGA : 0.442476E-01 -0.256796E-01 0.463538E+00 + Van der Waals : -0.372141E-04 0.990168E-05 0.184914E-03 + ---------------------------------------------------------------- + Total forces( 304) : 0.209805E-03 -0.112377E-03 0.121871E-02 + atom # 305 + Hellmann-Feynman : -0.873440E-03 0.295668E-01 0.218260E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206230E-04 0.335013E-05 -0.160716E-03 + Hartree pot. SCF incomplete : 0.144293E-06 0.184480E-08 -0.557902E-06 + Pulay + GGA : 0.990736E-03 -0.297446E-01 -0.216944E+00 + Van der Waals : -0.951596E-05 -0.351373E-04 -0.208375E-05 + ---------------------------------------------------------------- + Total forces( 305) : 0.873012E-04 -0.209577E-03 0.115219E-02 + atom # 306 + Hellmann-Feynman : 0.798982E-01 0.737672E-01 -0.141810E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.886669E-04 0.357467E-04 0.637507E-02 + Hartree pot. SCF incomplete : -0.369049E-06 0.570815E-06 0.131496E-05 + Pulay + GGA : -0.799538E-01 -0.729506E-01 0.142632E+02 + Van der Waals : -0.224717E-03 -0.234514E-03 -0.884572E-01 + ---------------------------------------------------------------- + Total forces( 306) : -0.192011E-03 0.618412E-03 0.199457E-03 + atom # 307 + Hellmann-Feynman : -0.264379E-01 0.151622E-01 0.194354E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.356639E-04 -0.211851E-04 0.200872E-02 + Hartree pot. SCF incomplete : 0.307045E-07 0.169495E-06 0.103209E-05 + Pulay + GGA : 0.267266E-01 -0.153063E-01 -0.198165E+00 + Van der Waals : 0.184755E-04 -0.174278E-04 0.298390E-02 + ---------------------------------------------------------------- + Total forces( 307) : 0.342840E-03 -0.182528E-03 0.118251E-02 + atom # 308 + Hellmann-Feynman : -0.227595E-01 -0.153994E-01 -0.189574E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.705650E-03 0.574204E-03 -0.662769E-02 + Hartree pot. SCF incomplete : 0.370832E-06 0.464431E-06 -0.138296E-06 + Pulay + GGA : 0.236573E-01 0.151737E-01 0.196189E+01 + Van der Waals : -0.155162E-03 -0.442413E-04 -0.581925E-01 + ---------------------------------------------------------------- + Total forces( 308) : 0.373355E-04 0.304709E-03 0.133020E-02 + atom # 309 + Hellmann-Feynman : -0.159349E+00 -0.918063E-01 0.187145E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248280E-03 0.124276E-03 0.539058E-02 + Hartree pot. SCF incomplete : -0.403599E-06 -0.239452E-06 -0.125407E-05 + Pulay + GGA : 0.153882E+00 0.886512E-01 -0.188145E+01 + Van der Waals : 0.592501E-04 -0.111252E-04 0.586020E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.515963E-02 -0.304216E-02 0.539843E-01 + atom # 310 + Hellmann-Feynman : -0.103156E+00 -0.885412E-01 0.143658E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603361E-03 0.355642E-03 -0.199450E-02 + Hartree pot. SCF incomplete : -0.488376E-06 -0.793817E-06 0.245644E-05 + Pulay + GGA : 0.995685E-01 0.843650E-01 -0.144316E+02 + Van der Waals : -0.948553E-04 -0.164279E-04 0.884810E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.307992E-02 -0.383782E-02 0.206803E-01 + atom # 311 + Hellmann-Feynman : -0.167676E-01 -0.970531E-02 -0.150159E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136271E-04 0.894869E-05 -0.851210E-04 + Hartree pot. SCF incomplete : -0.217373E-06 -0.871602E-07 -0.512089E-06 + Pulay + GGA : 0.167628E-01 0.970336E-02 0.150245E+00 + Van der Waals : 0.504327E-04 0.286171E-04 0.279178E-03 + ---------------------------------------------------------------- + Total forces( 311) : 0.589873E-04 0.355355E-04 0.279079E-03 + atom # 312 + Hellmann-Feynman : -0.690282E-01 0.160634E-01 -0.157801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.165589E-05 -0.508113E-05 -0.154477E-02 + Hartree pot. SCF incomplete : 0.177214E-06 -0.188292E-06 0.114003E-05 + Pulay + GGA : 0.668695E-01 -0.147583E-01 0.130904E+00 + Van der Waals : 0.197321E-05 0.239684E-06 -0.328543E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.215821E-02 0.129999E-02 -0.317263E-01 + atom # 313 + Hellmann-Feynman : -0.544410E-01 -0.361459E-01 -0.668970E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.260980E-05 0.196302E-05 0.279830E-05 + Hartree pot. SCF incomplete : -0.142049E-06 -0.735799E-07 0.438122E-07 + Pulay + GGA : 0.525982E-01 0.365562E-01 0.626932E+00 + Van der Waals : 0.114876E-04 0.420739E-06 -0.487908E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.182891E-02 0.412539E-03 -0.425228E-01 + atom # 314 + Hellmann-Feynman : -0.654009E-01 -0.376504E-01 0.567095E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.846200E-05 0.475315E-05 0.954934E-04 + Hartree pot. SCF incomplete : -0.496457E-06 -0.302854E-06 -0.976734E-06 + Pulay + GGA : 0.650876E-01 0.374820E-01 -0.566413E+00 + Van der Waals : -0.142271E-04 -0.643557E-05 -0.503546E-03 + ---------------------------------------------------------------- + Total forces( 314) : -0.319531E-03 -0.170346E-03 0.273382E-03 + atom # 315 + Hellmann-Feynman : -0.681172E-02 0.317258E-02 0.461963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619418E-05 -0.876510E-06 0.204814E-03 + Hartree pot. SCF incomplete : -0.185124E-06 0.333222E-06 -0.287815E-07 + Pulay + GGA : 0.683720E-02 -0.317771E-02 -0.461406E+00 + Van der Waals : 0.456810E-04 -0.831741E-05 -0.245910E-03 + ---------------------------------------------------------------- + Total forces( 315) : 0.647754E-04 -0.139852E-04 0.515896E-03 + atom # 316 + Hellmann-Feynman : -0.431377E-02 -0.606939E-01 -0.453442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471143E-05 -0.237648E-05 -0.122923E-03 + Hartree pot. SCF incomplete : -0.959925E-06 0.163518E-05 -0.393472E-06 + Pulay + GGA : 0.423672E-02 0.605462E-01 0.453890E+00 + Van der Waals : 0.682917E-05 0.512913E-04 0.370374E-03 + ---------------------------------------------------------------- + Total forces( 316) : -0.664676E-04 -0.971250E-04 0.695091E-03 + atom # 317 + Hellmann-Feynman : 0.963466E-01 0.556495E-01 0.702058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.444759E-04 0.254614E-04 0.324914E-03 + Hartree pot. SCF incomplete : -0.688855E-07 -0.327613E-07 -0.130397E-06 + Pulay + GGA : -0.969987E-01 -0.560189E-01 -0.703380E+00 + Van der Waals : -0.127904E-03 -0.674867E-04 0.309898E-03 + ---------------------------------------------------------------- + Total forces( 317) : -0.735598E-03 -0.411502E-03 -0.687231E-03 + atom # 318 + Hellmann-Feynman : -0.139267E-01 -0.967253E-01 -0.537339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135626E-04 -0.537744E-05 -0.266324E-03 + Hartree pot. SCF incomplete : 0.271654E-07 0.115848E-06 -0.110053E-05 + Pulay + GGA : 0.137406E-01 0.963103E-01 0.537376E+00 + Van der Waals : 0.258463E-04 0.123548E-03 0.256293E-03 + ---------------------------------------------------------------- + Total forces( 318) : -0.173779E-03 -0.296688E-03 0.258769E-04 + atom # 319 + Hellmann-Feynman : 0.120831E-01 -0.114094E+00 0.149927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.665507E-05 -0.180129E-04 -0.131293E-03 + Hartree pot. SCF incomplete : 0.133548E-06 -0.276064E-08 -0.404760E-06 + Pulay + GGA : -0.128228E-01 0.113380E+00 -0.150313E+00 + Van der Waals : -0.158442E-04 0.166510E-03 0.212597E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.748758E-03 -0.565100E-03 -0.305199E-03 + atom # 320 + Hellmann-Feynman : 0.310802E-01 0.178943E-01 -0.141296E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374957E-04 0.604580E-04 0.667973E-02 + Hartree pot. SCF incomplete : -0.806073E-06 -0.470121E-06 0.112115E-05 + Pulay + GGA : -0.305447E-01 -0.175837E-01 0.142109E+02 + Van der Waals : -0.264908E-03 -0.176745E-03 -0.883623E-01 + ---------------------------------------------------------------- + Total forces( 320) : 0.307369E-03 0.193813E-03 -0.344177E-03 + atom # 321 + Hellmann-Feynman : 0.606357E-01 0.787427E-01 0.244421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.385339E-04 0.825801E-04 0.206839E-02 + Hartree pot. SCF incomplete : -0.161332E-07 0.339349E-06 0.942255E-06 + Pulay + GGA : -0.608604E-01 -0.790380E-01 -0.249580E+00 + Van der Waals : -0.856164E-04 -0.289545E-04 0.282328E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.271773E-03 -0.241368E-03 -0.266596E-03 + atom # 322 + Hellmann-Feynman : 0.678601E-01 0.699299E-01 -0.211095E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121196E-02 0.448039E-03 -0.697766E-02 + Hartree pot. SCF incomplete : -0.739393E-07 -0.377683E-06 -0.301336E-07 + Pulay + GGA : -0.665655E-01 -0.700633E-01 0.217553E+01 + Van der Waals : -0.200622E-03 0.697132E-04 -0.580067E-01 + ---------------------------------------------------------------- + Total forces( 322) : -0.118080E-03 0.383982E-03 -0.406952E-03 + atom # 323 + Hellmann-Feynman : -0.154597E-01 -0.836487E-02 0.191455E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132304E-03 -0.199930E-03 0.533439E-02 + Hartree pot. SCF incomplete : 0.235418E-06 -0.426853E-06 -0.110682E-05 + Pulay + GGA : 0.151622E-01 0.866785E-02 -0.192321E+01 + Van der Waals : 0.489651E-04 -0.132316E-04 0.586119E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.116001E-03 0.893977E-04 0.552824E-01 + atom # 324 + Hellmann-Feynman : -0.128473E+00 -0.448657E-01 0.143657E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.645326E-03 0.282972E-03 -0.199560E-02 + Hartree pot. SCF incomplete : -0.915442E-06 -0.214290E-07 0.245888E-05 + Pulay + GGA : 0.123066E+00 0.438377E-01 -0.144315E+02 + Van der Waals : -0.101772E-03 -0.474880E-05 0.884823E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.486385E-02 -0.749768E-03 0.206820E-01 + atom # 325 + Hellmann-Feynman : 0.482072E-01 -0.400572E-01 -0.141586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.458686E-06 -0.788113E-05 -0.787152E-04 + Hartree pot. SCF incomplete : -0.141656E-05 0.803569E-06 -0.632272E-06 + Pulay + GGA : -0.482010E-01 0.400186E-01 0.141665E+00 + Van der Waals : -0.321939E-04 0.489768E-04 0.191798E-03 + ---------------------------------------------------------------- + Total forces( 325) : -0.268994E-04 0.335476E-05 0.191431E-03 + atom # 326 + Hellmann-Feynman : -0.205276E-01 -0.677803E-01 -0.157616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542370E-05 0.147802E-05 -0.154482E-02 + Hartree pot. SCF incomplete : -0.693608E-07 0.230517E-06 0.114129E-05 + Pulay + GGA : 0.206204E-01 0.652005E-01 0.130726E+00 + Van der Waals : 0.133984E-05 0.144954E-05 -0.328551E-02 + ---------------------------------------------------------------- + Total forces( 326) : 0.886089E-04 -0.257669E-02 -0.317196E-01 + atom # 327 + Hellmann-Feynman : -0.587113E-01 -0.290464E-01 -0.668825E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166810E-05 0.347259E-05 0.282238E-05 + Hartree pot. SCF incomplete : -0.153598E-06 -0.663274E-07 0.707229E-07 + Pulay + GGA : 0.581553E-01 0.272246E-01 0.626797E+00 + Van der Waals : 0.571365E-05 0.106621E-04 -0.487488E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.548805E-03 -0.180769E-02 -0.425130E-01 + atom # 328 + Hellmann-Feynman : -0.280402E-02 -0.360442E-01 0.537854E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.175260E-04 -0.821709E-05 0.867220E-04 + Hartree pot. SCF incomplete : 0.328584E-06 -0.440077E-06 0.986752E-06 + Pulay + GGA : 0.254663E-02 0.362642E-01 -0.536786E+00 + Van der Waals : 0.415380E-04 -0.153625E-04 -0.442313E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.233052E-03 0.196011E-03 0.713520E-03 + atom # 329 + Hellmann-Feynman : -0.641814E-03 -0.732515E-02 0.461975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423295E-05 -0.417684E-05 0.204842E-03 + Hartree pot. SCF incomplete : 0.188301E-06 -0.369554E-06 -0.109178E-06 + Pulay + GGA : 0.642293E-03 0.736246E-02 -0.461418E+00 + Van der Waals : 0.174286E-04 0.395542E-04 -0.246240E-03 + ---------------------------------------------------------------- + Total forces( 329) : 0.138628E-04 0.723178E-04 0.516028E-03 + atom # 330 + Hellmann-Feynman : -0.548375E-01 0.267066E-01 -0.453468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540906E-06 0.536084E-05 -0.122817E-03 + Hartree pot. SCF incomplete : 0.100001E-05 -0.168246E-05 -0.400521E-06 + Pulay + GGA : 0.546595E-01 -0.266878E-01 0.453916E+00 + Van der Waals : 0.489507E-04 -0.205943E-04 0.373639E-03 + ---------------------------------------------------------------- + Total forces( 330) : -0.127536E-03 0.188535E-05 0.698497E-03 + atom # 331 + Hellmann-Feynman : 0.122476E+00 -0.740369E-02 0.596122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493201E-05 -0.801960E-05 0.260423E-03 + Hartree pot. SCF incomplete : 0.389627E-06 -0.243874E-07 -0.904494E-07 + Pulay + GGA : -0.122879E+00 0.749964E-02 -0.596390E+00 + Van der Waals : -0.136441E-03 -0.165305E-04 0.332724E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.534601E-03 0.713723E-04 0.324504E-03 + atom # 332 + Hellmann-Feynman : -0.907592E-01 0.364402E-01 -0.537336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111954E-04 -0.102392E-04 -0.266692E-03 + Hartree pot. SCF incomplete : 0.109193E-06 -0.351835E-07 -0.109257E-05 + Pulay + GGA : 0.902913E-01 -0.363746E-01 0.537375E+00 + Van der Waals : 0.121099E-03 -0.349474E-04 0.261224E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.357846E-03 0.204320E-04 0.327440E-04 + atom # 333 + Hellmann-Feynman : -0.929826E-01 0.675976E-01 0.149876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120407E-04 0.134740E-04 -0.131793E-03 + Hartree pot. SCF incomplete : 0.508880E-07 0.149875E-06 -0.383012E-06 + Pulay + GGA : 0.919800E-01 -0.678681E-01 -0.150275E+00 + Van der Waals : 0.138074E-03 -0.864074E-04 0.218762E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.876561E-03 -0.343342E-03 -0.312673E-03 + atom # 334 + Hellmann-Feynman : 0.103771E+00 0.322860E-01 -0.141811E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.478453E-04 0.119641E-03 0.638876E-02 + Hartree pot. SCF incomplete : 0.308623E-06 -0.610834E-06 0.132494E-05 + Pulay + GGA : -0.103095E+00 -0.327360E-01 0.142634E+02 + Van der Waals : -0.304742E-03 -0.123752E-03 -0.884906E-01 + ---------------------------------------------------------------- + Total forces( 334) : 0.419763E-03 -0.454772E-03 0.201167E-03 + atom # 335 + Hellmann-Feynman : 0.986613E-01 0.131662E-01 0.244387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.909853E-04 -0.601458E-05 0.206848E-02 + Hartree pot. SCF incomplete : 0.293034E-06 -0.180858E-06 0.938370E-06 + Pulay + GGA : -0.990472E-01 -0.131945E-01 -0.249553E+00 + Van der Waals : -0.653821E-04 -0.591009E-04 0.282156E-02 + ---------------------------------------------------------------- + Total forces( 335) : -0.359909E-03 -0.936313E-04 -0.275073E-03 + atom # 336 + Hellmann-Feynman : 0.947191E-01 0.235323E-01 -0.211085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238939E-03 -0.124485E-02 -0.696072E-02 + Hartree pot. SCF incomplete : -0.354152E-06 0.115592E-06 -0.331796E-07 + Pulay + GGA : -0.941422E-01 -0.224038E-01 0.217538E+01 + Van der Waals : -0.799024E-04 -0.143406E-03 -0.579906E-01 + ---------------------------------------------------------------- + Total forces( 336) : 0.257703E-03 -0.259627E-03 -0.421813E-03 + atom # 337 + Hellmann-Feynman : -0.815065E-01 -0.179512E-01 0.190714E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292620E-03 -0.258082E-03 0.523750E-02 + Hartree pot. SCF incomplete : -0.450001E-06 -0.111615E-06 -0.102873E-05 + Pulay + GGA : 0.777124E-01 0.182117E-01 -0.191726E+01 + Van der Waals : 0.484327E-04 -0.108073E-04 0.585811E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.345356E-02 -0.857766E-05 0.536973E-01 + atom # 338 + Hellmann-Feynman : -0.148901E+00 -0.210602E-01 0.144426E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.703456E-03 -0.205339E-03 -0.122662E-02 + Hartree pot. SCF incomplete : 0.205958E-06 -0.183693E-06 0.215098E-05 + Pulay + GGA : 0.142036E+00 0.206166E-01 -0.145045E+02 + Van der Waals : -0.105396E-03 0.327597E-04 0.885252E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.626641E-02 -0.616316E-03 0.253955E-01 + atom # 339 + Hellmann-Feynman : -0.213733E-02 -0.634951E-01 -0.195029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105299E-05 0.143893E-04 -0.100289E-03 + Hartree pot. SCF incomplete : -0.764660E-06 0.101414E-05 -0.212553E-06 + Pulay + GGA : 0.213923E-02 0.634988E-01 0.195167E+00 + Van der Waals : 0.151478E-04 0.138033E-05 0.305302E-03 + ---------------------------------------------------------------- + Total forces( 339) : 0.173363E-04 0.204621E-04 0.342939E-03 + atom # 340 + Hellmann-Feynman : -0.558806E-01 -0.285720E-02 -0.208202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.245851E-04 0.163874E-04 -0.153400E-02 + Hartree pot. SCF incomplete : -0.824613E-06 0.179677E-06 0.201150E-05 + Pulay + GGA : 0.541540E-01 0.332155E-02 0.177794E+00 + Van der Waals : -0.707815E-05 -0.284351E-05 -0.326913E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.175903E-02 0.478077E-03 -0.352099E-01 + atom # 341 + Hellmann-Feynman : -0.537203E-01 -0.130946E-01 -0.647262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268580E-04 0.134761E-04 -0.259321E-05 + Hartree pot. SCF incomplete : 0.363067E-06 -0.478785E-06 0.624153E-06 + Pulay + GGA : 0.521300E-01 0.122521E-01 0.605854E+00 + Van der Waals : 0.751400E-05 -0.531187E-05 -0.504710E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.160930E-02 -0.834767E-03 -0.419146E-01 + atom # 342 + Hellmann-Feynman : -0.652506E-02 -0.490730E-01 0.436355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622169E-05 0.564030E-05 0.119317E-03 + Hartree pot. SCF incomplete : 0.645541E-06 0.124535E-07 0.105132E-05 + Pulay + GGA : 0.623134E-02 0.492009E-01 -0.435122E+00 + Van der Waals : 0.398295E-04 0.146938E-04 -0.373112E-03 + ---------------------------------------------------------------- + Total forces( 342) : -0.247020E-03 0.148254E-03 0.980505E-03 + atom # 343 + Hellmann-Feynman : 0.121490E-01 -0.966447E-02 0.451257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114896E-04 0.119261E-04 0.171970E-03 + Hartree pot. SCF incomplete : -0.280924E-06 0.102478E-05 0.433044E-06 + Pulay + GGA : -0.122071E-01 0.965256E-02 -0.450695E+00 + Van der Waals : 0.735612E-05 -0.430579E-04 -0.157425E-03 + ---------------------------------------------------------------- + Total forces( 343) : -0.394916E-04 -0.420241E-04 0.577419E-03 + atom # 344 + Hellmann-Feynman : 0.173090E-01 -0.658156E-01 -0.485807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.698256E-05 0.109704E-04 -0.123603E-03 + Hartree pot. SCF incomplete : 0.137548E-05 0.125270E-06 -0.782180E-06 + Pulay + GGA : -0.175321E-01 0.658692E-01 0.486207E+00 + Van der Waals : 0.698099E-05 0.453039E-04 0.402428E-03 + ---------------------------------------------------------------- + Total forces( 344) : -0.207769E-03 0.109982E-03 0.678756E-03 + atom # 345 + Hellmann-Feynman : 0.740636E-01 -0.111896E-01 0.759996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240409E-04 -0.135373E-04 0.237401E-03 + Hartree pot. SCF incomplete : -0.200667E-07 -0.190317E-06 -0.518743E-06 + Pulay + GGA : -0.740256E-01 0.111656E-01 -0.760036E+00 + Van der Waals : 0.521415E-04 -0.381778E-04 0.311641E-03 + ---------------------------------------------------------------- + Total forces( 345) : 0.660531E-04 -0.758559E-04 0.507646E-03 + atom # 346 + Hellmann-Feynman : -0.540452E-01 -0.215311E-01 -0.489185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.992128E-05 -0.126500E-05 -0.229721E-03 + Hartree pot. SCF incomplete : -0.670881E-06 0.319031E-06 -0.127645E-05 + Pulay + GGA : 0.535410E-01 0.215537E-01 0.489677E+00 + Van der Waals : 0.104258E-03 -0.668682E-04 0.247885E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.390634E-03 -0.452669E-04 0.508778E-03 + atom # 347 + Hellmann-Feynman : 0.494499E-02 -0.302145E-01 0.179754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121317E-04 -0.287154E-05 -0.173926E-03 + Hartree pot. SCF incomplete : -0.974473E-07 0.189016E-08 -0.281697E-06 + Pulay + GGA : -0.552016E-02 0.302091E-01 -0.180303E+00 + Van der Waals : 0.834013E-04 -0.668430E-04 0.179739E-03 + ---------------------------------------------------------------- + Total forces( 347) : -0.504001E-03 -0.751055E-04 -0.543697E-03 + atom # 348 + Hellmann-Feynman : 0.118831E+00 -0.616234E-01 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159643E-03 -0.159524E-02 0.911188E-02 + Hartree pot. SCF incomplete : -0.392553E-06 -0.215940E-06 0.888940E-06 + Pulay + GGA : -0.119072E+00 0.626925E-01 0.142958E+02 + Van der Waals : 0.652905E-03 -0.135025E-03 -0.878533E-01 + ---------------------------------------------------------------- + Total forces( 348) : 0.571589E-03 -0.661404E-03 -0.139091E-03 + atom # 349 + Hellmann-Feynman : 0.202119E+00 0.799678E-02 0.266798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.203120E-04 0.127888E-04 0.184505E-02 + Hartree pot. SCF incomplete : 0.228753E-06 -0.274152E-07 0.138228E-05 + Pulay + GGA : -0.202135E+00 -0.828394E-02 -0.271618E+00 + Van der Waals : -0.219598E-03 -0.114174E-03 0.248441E-02 + ---------------------------------------------------------------- + Total forces( 349) : -0.256363E-03 -0.388567E-03 -0.489191E-03 + atom # 350 + Hellmann-Feynman : 0.243864E+00 -0.300067E-01 -0.198617E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679840E-03 -0.184071E-02 -0.842239E-02 + Hartree pot. SCF incomplete : 0.196709E-06 -0.465506E-06 0.318773E-06 + Pulay + GGA : -0.244747E+00 0.316829E-01 0.204935E+01 + Van der Waals : 0.305419E-03 -0.426604E-03 -0.573254E-01 + ---------------------------------------------------------------- + Total forces( 350) : 0.102795E-03 -0.591610E-03 -0.256646E-02 + atom # 351 + Hellmann-Feynman : 0.707136E-02 -0.397924E-02 0.181864E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141824E-03 -0.100679E-03 0.545610E-02 + Hartree pot. SCF incomplete : 0.836904E-07 -0.101199E-06 -0.122939E-05 + Pulay + GGA : -0.810691E-02 0.457796E-02 -0.182831E+01 + Van der Waals : 0.380956E-04 -0.212291E-04 0.586236E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.855542E-03 0.476707E-03 0.544042E-01 + atom # 352 + Hellmann-Feynman : -0.812480E-01 0.469440E-01 0.144385E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.429758E-03 -0.288458E-03 -0.229172E-02 + Hartree pot. SCF incomplete : 0.242326E-06 0.123724E-06 0.237574E-05 + Pulay + GGA : 0.772351E-01 -0.446264E-01 -0.145000E+02 + Van der Waals : -0.779096E-04 0.451246E-04 0.884709E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.366085E-02 0.207447E-02 0.246584E-01 + atom # 353 + Hellmann-Feynman : -0.273825E-02 0.156988E-02 -0.153791E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287807E-05 0.231765E-05 -0.776353E-04 + Hartree pot. SCF incomplete : 0.192449E-05 0.124977E-05 -0.241333E-05 + Pulay + GGA : 0.276368E-02 -0.158726E-02 0.153858E+00 + Van der Waals : 0.157857E-04 -0.933908E-05 0.198012E-03 + ---------------------------------------------------------------- + Total forces( 353) : 0.402583E-04 -0.231559E-04 0.185435E-03 + atom # 354 + Hellmann-Feynman : -0.439026E-01 -0.333793E-01 -0.239699E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115259E-04 -0.162278E-04 -0.152361E-02 + Hartree pot. SCF incomplete : -0.103144E-05 0.487838E-06 0.150690E-05 + Pulay + GGA : 0.415378E-01 0.322916E-01 0.209459E+00 + Van der Waals : 0.503423E-05 -0.557773E-05 -0.327710E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.234927E-02 -0.110902E-02 -0.350399E-01 + atom # 355 + Hellmann-Feynman : 0.310492E-01 -0.180053E-01 -0.646679E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.782739E-05 -0.320755E-05 0.179317E-05 + Hartree pot. SCF incomplete : 0.696097E-06 0.844218E-07 -0.411799E-06 + Pulay + GGA : -0.302446E-01 0.175185E-01 0.603847E+00 + Van der Waals : -0.108894E-04 0.600891E-05 -0.520648E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.802179E-03 -0.483883E-03 -0.433516E-01 + atom # 356 + Hellmann-Feynman : 0.804932E-01 -0.463795E-01 0.436950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.776591E-05 -0.486473E-05 0.746619E-04 + Hartree pot. SCF incomplete : -0.105179E-05 -0.190432E-06 -0.732855E-06 + Pulay + GGA : -0.805400E-01 0.464153E-01 -0.435365E+00 + Van der Waals : -0.546080E-04 0.342730E-04 -0.364846E-03 + ---------------------------------------------------------------- + Total forces( 356) : -0.946526E-04 0.650608E-04 0.129440E-02 + atom # 357 + Hellmann-Feynman : -0.930276E-03 -0.421918E-01 0.470332E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.881863E-05 -0.127238E-04 0.187626E-03 + Hartree pot. SCF incomplete : 0.284899E-05 0.162651E-06 0.435474E-06 + Pulay + GGA : 0.884079E-03 0.422618E-01 -0.469697E+00 + Van der Waals : 0.271723E-04 0.181293E-04 -0.243678E-03 + ---------------------------------------------------------------- + Total forces( 357) : -0.735717E-05 0.755973E-04 0.579809E-03 + atom # 358 + Hellmann-Feynman : -0.998605E-02 0.557728E-02 -0.391927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156322E-04 -0.935778E-05 -0.110621E-03 + Hartree pot. SCF incomplete : 0.101955E-05 -0.547679E-06 -0.517645E-08 + Pulay + GGA : 0.979371E-02 -0.546023E-02 0.392576E+00 + Van der Waals : 0.435678E-04 -0.206643E-04 0.353740E-03 + ---------------------------------------------------------------- + Total forces( 358) : -0.132127E-03 0.864793E-04 0.892824E-03 + atom # 359 + Hellmann-Feynman : -0.822951E-02 0.462807E-02 0.619936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197240E-05 0.355223E-05 0.375132E-03 + Hartree pot. SCF incomplete : 0.453842E-06 -0.184418E-06 -0.574230E-06 + Pulay + GGA : 0.833741E-02 -0.469686E-02 -0.619630E+00 + Van der Waals : -0.530528E-05 0.205636E-04 0.335193E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.101074E-03 -0.448505E-04 0.101587E-02 + atom # 360 + Hellmann-Feynman : -0.496288E-02 -0.262663E-01 -0.420444E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760958E-05 0.979557E-05 -0.234699E-03 + Hartree pot. SCF incomplete : -0.573012E-06 0.175341E-06 -0.964768E-06 + Pulay + GGA : 0.488922E-02 0.263931E-01 0.421917E+00 + Van der Waals : 0.235113E-04 -0.842122E-05 0.196923E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.431094E-04 0.128339E-03 0.143438E-02 + atom # 361 + Hellmann-Feynman : 0.363422E-01 -0.210250E-01 0.135188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.651908E-05 -0.419162E-05 -0.196718E-03 + Hartree pot. SCF incomplete : 0.850877E-07 0.767663E-07 -0.339157E-06 + Pulay + GGA : -0.363513E-01 0.210327E-01 -0.133840E+00 + Van der Waals : -0.544361E-04 0.382927E-04 0.111915E-03 + ---------------------------------------------------------------- + Total forces( 361) : -0.569511E-04 0.418325E-04 0.126329E-02 + atom # 362 + Hellmann-Feynman : 0.791276E-01 -0.459227E-01 -0.144039E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.457999E-03 -0.226079E-03 0.584816E-02 + Hartree pot. SCF incomplete : 0.318442E-06 0.484266E-07 0.189758E-05 + Pulay + GGA : -0.789838E-01 0.458183E-01 0.144877E+02 + Van der Waals : -0.167478E-03 0.926240E-04 -0.885691E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.434613E-03 -0.237853E-03 0.104556E-02 + atom # 363 + Hellmann-Feynman : 0.601064E-01 -0.393884E-01 0.247942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.383642E-04 0.285529E-04 0.204659E-02 + Hartree pot. SCF incomplete : 0.275984E-06 -0.136305E-06 0.114357E-05 + Pulay + GGA : -0.598080E-01 0.393316E-01 -0.251539E+00 + Van der Waals : -0.127179E-03 0.104460E-03 0.277637E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.209834E-03 0.760339E-04 0.122716E-02 + atom # 364 + Hellmann-Feynman : 0.404237E-01 -0.236761E-01 -0.184039E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118023E-02 -0.658866E-03 -0.747400E-02 + Hartree pot. SCF incomplete : -0.202801E-06 0.108075E-06 0.118216E-06 + Pulay + GGA : -0.407517E-01 0.238556E-01 0.190727E+01 + Van der Waals : -0.256300E-03 0.153450E-03 -0.582755E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.595725E-03 -0.325860E-03 0.113071E-02 + atom # 365 + Hellmann-Feynman : 0.782092E-05 0.836342E-02 0.181855E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142380E-07 0.145100E-03 0.545637E-02 + Hartree pot. SCF incomplete : -0.578336E-07 0.143498E-06 -0.121222E-05 + Pulay + GGA : -0.747883E-05 -0.956336E-02 -0.182823E+01 + Van der Waals : 0.403973E-04 -0.248000E-04 0.586259E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.406673E-04 -0.107951E-02 0.544009E-01 + atom # 366 + Hellmann-Feynman : 0.264639E-01 0.153016E-01 0.144145E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201279E-03 0.749910E-04 -0.301264E-02 + Hartree pot. SCF incomplete : 0.730196E-06 0.410831E-06 0.288224E-05 + Pulay + GGA : -0.261980E-01 -0.151523E-01 -0.144767E+02 + Van der Waals : -0.459809E-04 0.149194E-04 0.884440E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.421919E-03 0.239659E-03 0.231952E-01 + atom # 367 + Hellmann-Feynman : -0.184856E-04 -0.322853E-02 -0.153630E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235425E-08 -0.257022E-05 -0.775950E-04 + Hartree pot. SCF incomplete : 0.201105E-05 0.922854E-06 -0.234746E-05 + Pulay + GGA : 0.158328E-04 0.326191E-02 0.153701E+00 + Van der Waals : 0.830688E-07 0.173161E-04 0.197159E-03 + ---------------------------------------------------------------- + Total forces( 367) : -0.560977E-06 0.490482E-04 0.188347E-03 + atom # 368 + Hellmann-Feynman : 0.931325E-05 0.779714E-04 -0.228386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433133E-08 0.260468E-06 -0.151004E-02 + Hartree pot. SCF incomplete : -0.163569E-06 -0.102690E-06 -0.299671E-06 + Pulay + GGA : -0.953291E-05 -0.119460E-03 0.201313E+00 + Van der Waals : 0.116838E-06 -0.827823E-07 -0.329660E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.270729E-06 -0.414133E-04 -0.318802E-01 + atom # 369 + Hellmann-Feynman : 0.518090E-01 0.299262E-01 -0.615497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.300161E-05 -0.397626E-06 -0.469446E-05 + Hartree pot. SCF incomplete : 0.108952E-05 0.620357E-06 -0.107961E-05 + Pulay + GGA : -0.507361E-01 -0.293205E-01 0.576818E+00 + Van der Waals : 0.754484E-05 0.416701E-05 -0.467112E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.107853E-02 0.610133E-03 -0.391517E-01 + atom # 370 + Hellmann-Feynman : 0.377929E-05 0.929412E-01 0.436998E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227571E-07 0.906835E-05 0.751806E-04 + Hartree pot. SCF incomplete : -0.775357E-06 -0.775378E-06 -0.735739E-06 + Pulay + GGA : -0.168286E-05 -0.929828E-01 -0.435417E+00 + Van der Waals : -0.655891E-07 -0.690664E-04 -0.366397E-03 + ---------------------------------------------------------------- + Total forces( 370) : 0.123272E-05 -0.102358E-03 0.128923E-02 + atom # 371 + Hellmann-Feynman : 0.291448E-05 0.943547E-04 0.366666E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.463274E-08 0.350532E-06 0.180956E-03 + Hartree pot. SCF incomplete : 0.563457E-05 0.303789E-05 -0.188356E-05 + Pulay + GGA : -0.924962E-05 -0.899960E-04 -0.366165E+00 + Van der Waals : 0.997357E-08 -0.131596E-05 -0.160445E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.685955E-06 0.643118E-05 0.518772E-03 + atom # 372 + Hellmann-Feynman : 0.139318E-01 0.806512E-02 -0.385003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943070E-05 -0.547630E-05 -0.124615E-03 + Hartree pot. SCF incomplete : 0.473817E-06 0.284313E-06 -0.905145E-06 + Pulay + GGA : -0.140382E-01 -0.811826E-02 0.385723E+00 + Van der Waals : 0.454202E-04 0.245247E-04 0.342518E-03 + ---------------------------------------------------------------- + Total forces( 372) : -0.699963E-04 -0.338127E-04 0.936669E-03 + atom # 373 + Hellmann-Feynman : 0.280867E-05 -0.950024E-02 0.619872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.929691E-08 -0.232647E-05 0.373719E-03 + Hartree pot. SCF incomplete : 0.845699E-07 0.464949E-06 -0.567682E-06 + Pulay + GGA : -0.312796E-05 0.963814E-02 -0.619568E+00 + Van der Waals : 0.690471E-06 -0.127052E-04 0.343050E-03 + ---------------------------------------------------------------- + Total forces( 373) : 0.465039E-06 0.123327E-03 0.101949E-02 + atom # 374 + Hellmann-Feynman : -0.169755E-04 -0.761171E-04 -0.381795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.720381E-08 -0.402344E-06 -0.212626E-03 + Hartree pot. SCF incomplete : -0.195753E-06 -0.121760E-06 -0.238692E-06 + Pulay + GGA : 0.183472E-04 0.803018E-04 0.383117E+00 + Van der Waals : 0.158281E-06 0.244426E-05 0.261574E-03 + ---------------------------------------------------------------- + Total forces( 374) : 0.132703E-05 0.610485E-05 0.137058E-02 + atom # 375 + Hellmann-Feynman : 0.186989E-01 0.106440E-01 0.141471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131145E-04 -0.831685E-05 -0.125107E-03 + Hartree pot. SCF incomplete : -0.649542E-07 -0.422027E-07 -0.640027E-06 + Pulay + GGA : -0.187503E-01 -0.106655E-01 -0.140192E+00 + Van der Waals : -0.143604E-04 -0.744154E-05 0.128541E-03 + ---------------------------------------------------------------- + Total forces( 375) : -0.789339E-04 -0.373591E-04 0.128177E-02 + atom # 376 + Hellmann-Feynman : -0.119038E-03 0.914224E-01 -0.144042E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.273976E-07 0.571393E-03 0.585234E-02 + Hartree pot. SCF incomplete : 0.205116E-06 0.266791E-06 0.189234E-05 + Pulay + GGA : 0.541160E-04 -0.911855E-01 0.144879E+02 + Van der Waals : 0.651398E-04 -0.288663E-03 -0.885506E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.450625E-06 0.519837E-03 0.104543E-02 + atom # 377 + Hellmann-Feynman : -0.987621E-05 -0.225304E-03 0.336840E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153870E-06 0.297954E-05 0.208800E-02 + Hartree pot. SCF incomplete : 0.810266E-08 -0.489738E-08 0.151982E-05 + Pulay + GGA : 0.754249E-05 0.223964E-03 -0.340777E+00 + Van der Waals : 0.155786E-05 0.150006E-04 0.276951E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.921623E-06 0.166351E-04 0.921989E-03 + atom # 378 + Hellmann-Feynman : 0.112034E-01 0.613425E-02 -0.179377E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.205725E-03 0.135275E-03 -0.655833E-02 + Hartree pot. SCF incomplete : -0.106214E-08 0.100962E-07 -0.435826E-06 + Pulay + GGA : -0.112565E-01 -0.622776E-02 0.186010E+01 + Van der Waals : -0.204266E-03 -0.588237E-04 -0.580608E-01 + ---------------------------------------------------------------- + Total forces( 378) : -0.517126E-04 -0.170453E-04 0.170888E-02 + atom # 379 + Hellmann-Feynman : -0.564814E-01 -0.613292E-01 0.190728E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.610159E-04 0.354050E-03 0.523698E-02 + Hartree pot. SCF incomplete : -0.315039E-06 -0.345031E-06 -0.100780E-05 + Pulay + GGA : 0.548067E-01 0.579121E-01 -0.191740E+01 + Van der Waals : 0.549361E-04 -0.205784E-04 0.585847E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.168116E-02 -0.308402E-02 0.536998E-01 + atom # 380 + Hellmann-Feynman : -0.238683E-04 -0.935231E-01 0.144388E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243342E-07 0.455073E-03 -0.229130E-02 + Hartree pot. SCF incomplete : 0.217458E-06 0.129297E-06 0.238348E-05 + Pulay + GGA : 0.236317E-04 0.888859E-01 -0.145003E+02 + Van der Waals : -0.359491E-04 -0.255233E-04 0.884692E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.359440E-04 -0.420751E-02 0.246674E-01 + atom # 381 + Hellmann-Feynman : -0.562517E-01 0.299102E-01 -0.194985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122342E-04 -0.488767E-05 -0.100341E-03 + Hartree pot. SCF incomplete : 0.389986E-06 -0.112036E-05 -0.217224E-06 + Pulay + GGA : 0.562557E-01 -0.299089E-01 0.195127E+00 + Van der Waals : 0.706390E-05 0.137475E-04 0.305390E-03 + ---------------------------------------------------------------- + Total forces( 381) : 0.236138E-04 0.907995E-05 0.346746E-03 + atom # 382 + Hellmann-Feynman : -0.508377E-01 -0.212643E-01 -0.239740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.843632E-05 0.184563E-04 -0.152348E-02 + Hartree pot. SCF incomplete : -0.729193E-07 -0.113575E-05 0.147663E-05 + Pulay + GGA : 0.487472E-01 0.196978E-01 0.209497E+00 + Van der Waals : -0.230252E-05 0.740629E-05 -0.327841E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.210133E-02 -0.154175E-02 -0.350443E-01 + atom # 383 + Hellmann-Feynman : -0.221394E-04 0.360108E-01 -0.646755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.580301E-08 0.104325E-04 0.185595E-05 + Hartree pot. SCF incomplete : 0.455532E-06 0.570086E-06 -0.485052E-06 + Pulay + GGA : 0.200431E-04 -0.350904E-01 0.603919E+00 + Van der Waals : -0.245825E-06 -0.111853E-04 -0.521372E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.189236E-05 0.920219E-03 -0.433554E-01 + atom # 384 + Hellmann-Feynman : -0.458875E-01 0.188648E-01 0.436339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.802535E-05 0.314821E-05 0.120330E-03 + Hartree pot. SCF incomplete : 0.327673E-06 0.552280E-06 0.103948E-05 + Pulay + GGA : 0.458506E-01 -0.191643E-01 -0.435114E+00 + Van der Waals : 0.286140E-04 0.269799E-04 -0.375900E-03 + ---------------------------------------------------------------- + Total forces( 384) : 0.112365E-06 -0.268802E-03 0.970549E-03 + atom # 385 + Hellmann-Feynman : -0.370641E-01 0.203438E-01 0.470272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.688464E-05 0.143501E-04 0.187668E-03 + Hartree pot. SCF incomplete : 0.142810E-05 0.225081E-05 0.437003E-06 + Pulay + GGA : 0.370962E-01 -0.204039E-01 -0.469635E+00 + Van der Waals : 0.241298E-04 0.153229E-04 -0.242906E-03 + ---------------------------------------------------------------- + Total forces( 385) : 0.507879E-04 -0.282372E-04 0.582279E-03 + atom # 386 + Hellmann-Feynman : -0.238282E-04 -0.116038E-01 -0.391961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.820431E-08 0.183052E-04 -0.110248E-03 + Hartree pot. SCF incomplete : 0.485727E-07 0.117731E-05 0.923120E-07 + Pulay + GGA : 0.231087E-04 0.114001E-01 0.392603E+00 + Van der Waals : -0.137925E-05 0.451774E-04 0.351616E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.205833E-05 -0.139009E-03 0.883911E-03 + atom # 387 + Hellmann-Feynman : 0.273646E-01 0.697172E-01 0.759982E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250484E-04 -0.130104E-04 0.236410E-03 + Hartree pot. SCF incomplete : -0.175498E-06 0.943202E-07 -0.499556E-06 + Pulay + GGA : -0.273600E-01 -0.696133E-01 -0.760008E+00 + Van der Waals : -0.185958E-04 0.226586E-04 0.308657E-03 + ---------------------------------------------------------------- + Total forces( 387) : -0.391830E-04 0.113676E-03 0.518406E-03 + atom # 388 + Hellmann-Feynman : -0.253071E-01 0.888793E-02 -0.420406E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126172E-04 0.106109E-05 -0.235215E-03 + Hartree pot. SCF incomplete : -0.143018E-06 -0.577550E-06 -0.101559E-05 + Pulay + GGA : 0.253742E-01 -0.899425E-02 0.421882E+00 + Van der Waals : 0.517163E-06 0.182400E-04 0.199608E-03 + ---------------------------------------------------------------- + Total forces( 388) : 0.800512E-04 -0.875938E-04 0.143877E-02 + atom # 389 + Hellmann-Feynman : -0.109789E-05 0.419708E-01 0.135205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504491E-08 0.713415E-05 -0.196522E-03 + Hartree pot. SCF incomplete : 0.131857E-06 0.407790E-07 -0.363819E-06 + Pulay + GGA : 0.145226E-05 -0.419530E-01 -0.133858E+00 + Van der Waals : 0.509162E-08 -0.787680E-04 0.115922E-03 + ---------------------------------------------------------------- + Total forces( 389) : 0.496366E-06 -0.537754E-04 0.126537E-02 + atom # 390 + Hellmann-Feynman : 0.623879E-02 0.134030E+00 -0.142172E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135176E-02 0.102077E-02 0.913940E-02 + Hartree pot. SCF incomplete : -0.368980E-06 -0.237835E-06 0.879850E-06 + Pulay + GGA : -0.544800E-02 -0.134811E+00 0.142957E+02 + Van der Waals : 0.264652E-03 0.613361E-03 -0.877898E-01 + ---------------------------------------------------------------- + Total forces( 390) : -0.296685E-03 0.853175E-03 -0.135865E-03 + atom # 391 + Hellmann-Feynman : -0.378913E-02 0.713982E-01 0.248024E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394287E-04 0.197171E-04 0.204446E-02 + Hartree pot. SCF incomplete : 0.277078E-07 0.306601E-06 0.116326E-05 + Pulay + GGA : 0.388784E-02 -0.710730E-01 -0.251617E+00 + Van der Waals : 0.296146E-04 -0.181030E-03 0.277544E-02 + ---------------------------------------------------------------- + Total forces( 391) : 0.167783E-03 0.164186E-03 0.122772E-02 + atom # 392 + Hellmann-Feynman : 0.984694E-04 0.463400E-01 -0.184038E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.479596E-06 0.137069E-02 -0.747168E-02 + Hartree pot. SCF incomplete : -0.499603E-08 -0.225624E-06 0.123621E-06 + Pulay + GGA : -0.673839E-04 -0.467900E-01 0.190730E+01 + Van der Waals : -0.322966E-04 -0.235913E-03 -0.583156E-01 + ---------------------------------------------------------------- + Total forces( 392) : -0.736455E-06 0.684556E-03 0.113601E-02 + atom # 393 + Hellmann-Feynman : -0.465459E-01 -0.143187E+00 0.197717E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.908088E-04 0.252116E-03 0.489345E-02 + Hartree pot. SCF incomplete : -0.651539E-07 -0.280324E-06 -0.142896E-05 + Pulay + GGA : 0.442691E-01 0.137123E+00 -0.198644E+01 + Van der Waals : 0.521685E-04 -0.177509E-04 0.585375E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.213384E-02 -0.582986E-02 0.541615E-01 + atom # 394 + Hellmann-Feynman : -0.926343E-01 -0.118285E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209488E-03 0.650073E-03 -0.122657E-02 + Hartree pot. SCF incomplete : -0.649547E-07 0.285272E-06 0.214839E-05 + Pulay + GGA : 0.888229E-01 0.112552E+00 -0.145043E+02 + Van der Waals : -0.620318E-04 -0.398717E-04 0.885236E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.366399E-02 -0.512288E-02 0.253796E-01 + atom # 395 + Hellmann-Feynman : 0.551956E-01 -0.522103E-01 -0.102437E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232696E-04 0.986782E-06 -0.974709E-04 + Hartree pot. SCF incomplete : 0.374805E-06 0.204082E-06 -0.233182E-06 + Pulay + GGA : -0.551854E-01 0.521977E-01 0.102597E+00 + Van der Waals : -0.152853E-04 0.276404E-04 0.219189E-03 + ---------------------------------------------------------------- + Total forces( 395) : -0.280261E-04 0.162693E-04 0.280957E-03 + atom # 396 + Hellmann-Feynman : -0.302531E-01 -0.469001E-01 -0.208199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.166145E-05 -0.291665E-04 -0.153402E-02 + Hartree pot. SCF incomplete : -0.266382E-06 -0.791442E-06 0.199002E-05 + Pulay + GGA : 0.298370E-01 0.451141E-01 0.177788E+00 + Van der Waals : -0.554978E-05 -0.388915E-05 -0.327000E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.420299E-03 -0.181985E-02 -0.352125E-01 + atom # 397 + Hellmann-Feynman : -0.382168E-01 -0.399049E-01 -0.647348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.291409E-05 -0.277111E-04 -0.211698E-05 + Hartree pot. SCF incomplete : -0.197576E-06 0.591266E-06 0.577062E-06 + Pulay + GGA : 0.367067E-01 0.389255E-01 0.605935E+00 + Van der Waals : -0.864545E-06 0.106335E-04 -0.506359E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.151403E-02 -0.995916E-03 -0.419212E-01 + atom # 398 + Hellmann-Feynman : 0.859206E-01 -0.203630E-01 0.497250E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552374E-05 0.321892E-05 0.111330E-03 + Hartree pot. SCF incomplete : 0.140809E-06 -0.131279E-06 -0.406629E-06 + Pulay + GGA : -0.861128E-01 0.200538E-01 -0.496693E+00 + Van der Waals : -0.613359E-04 0.184074E-04 -0.429786E-03 + ---------------------------------------------------------------- + Total forces( 398) : -0.258923E-03 -0.287648E-03 0.238326E-03 + atom # 399 + Hellmann-Feynman : -0.221277E-02 0.154974E-01 0.451222E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154234E-04 0.476892E-05 0.171595E-03 + Hartree pot. SCF incomplete : 0.709940E-06 -0.753976E-06 0.435069E-06 + Pulay + GGA : 0.217802E-02 -0.155259E-01 -0.450658E+00 + Van der Waals : -0.386766E-04 0.255568E-04 -0.155478E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.572904E-04 0.113392E-05 0.580494E-03 + atom # 400 + Hellmann-Feynman : -0.485522E-01 0.480182E-01 -0.485658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126410E-04 0.982393E-06 -0.122828E-03 + Hartree pot. SCF incomplete : 0.740619E-06 0.110608E-05 -0.706738E-06 + Pulay + GGA : 0.484874E-01 -0.482230E-01 0.486053E+00 + Van der Waals : 0.380398E-04 -0.174254E-04 0.401880E-03 + ---------------------------------------------------------------- + Total forces( 400) : -0.134118E-04 -0.220108E-03 0.673715E-03 + atom # 401 + Hellmann-Feynman : -0.711273E-01 0.644944E-01 0.785107E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134313E-04 0.234152E-04 0.349469E-03 + Hartree pot. SCF incomplete : 0.160548E-06 0.693698E-07 -0.476326E-06 + Pulay + GGA : 0.701932E-01 -0.650459E-01 -0.787649E+00 + Van der Waals : 0.106502E-03 0.133423E-03 0.472266E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.814080E-03 -0.394636E-03 -0.172004E-02 + atom # 402 + Hellmann-Feynman : -0.455161E-01 -0.359278E-01 -0.489242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.493255E-05 0.909479E-05 -0.229055E-03 + Hartree pot. SCF incomplete : -0.508147E-07 -0.730890E-06 -0.132188E-05 + Pulay + GGA : 0.452763E-01 0.354998E-01 0.489736E+00 + Van der Waals : -0.732261E-05 0.122453E-03 0.241484E-03 + ---------------------------------------------------------------- + Total forces( 402) : -0.242222E-03 -0.297248E-03 0.505161E-03 + atom # 403 + Hellmann-Feynman : -0.238092E-01 0.196197E-01 0.179792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.675762E-05 -0.824227E-05 -0.171925E-03 + Hartree pot. SCF incomplete : -0.359418E-07 -0.660015E-07 -0.299474E-06 + Pulay + GGA : 0.235072E-01 -0.200922E-01 -0.180329E+00 + Van der Waals : -0.186236E-04 0.100290E-03 0.162645E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.327402E-03 -0.380501E-03 -0.546752E-03 + atom # 404 + Hellmann-Feynman : 0.228327E+00 0.345731E+00 -0.145747E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315916E-03 0.209169E-02 0.443891E-02 + Hartree pot. SCF incomplete : 0.277538E-06 -0.599595E-06 -0.151035E-06 + Pulay + GGA : -0.232104E+00 -0.352266E+00 0.146519E+02 + Van der Waals : 0.463328E-02 0.578516E-02 -0.829076E-01 + ---------------------------------------------------------------- + Total forces( 404) : 0.540287E-03 0.134067E-02 -0.130263E-02 + atom # 405 + Hellmann-Feynman : 0.108062E+00 0.171155E+00 0.266847E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.179180E-05 -0.246208E-04 0.184284E-02 + Hartree pot. SCF incomplete : 0.825575E-07 0.220065E-06 0.138953E-05 + Pulay + GGA : -0.108307E+00 -0.170976E+00 -0.271668E+00 + Van der Waals : -0.226425E-03 -0.152954E-03 0.249658E-02 + ---------------------------------------------------------------- + Total forces( 405) : -0.473654E-03 0.211753E-05 -0.480066E-03 + atom # 406 + Hellmann-Feynman : 0.960873E-01 0.225892E+00 -0.198631E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128787E-02 0.154011E-02 -0.846443E-02 + Hartree pot. SCF incomplete : -0.298532E-06 0.390967E-06 0.318218E-06 + Pulay + GGA : -0.950026E-01 -0.227521E+00 0.204958E+01 + Van der Waals : -0.272950E-03 0.503400E-03 -0.573332E-01 + ---------------------------------------------------------------- + Total forces( 406) : -0.476345E-03 0.414636E-03 -0.252721E-02 + atom # 407 + Hellmann-Feynman : -0.147488E+00 0.314632E-01 0.197701E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280408E-03 -0.760010E-04 0.489373E-02 + Hartree pot. SCF incomplete : -0.267223E-06 0.729896E-07 -0.144396E-05 + Pulay + GGA : 0.141097E+00 -0.304066E-01 -0.198628E+01 + Van der Waals : 0.498448E-04 -0.151706E-04 0.585348E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.606120E-02 0.965511E-03 0.541573E-01 + atom # 408 + Hellmann-Feynman : -0.102517E+00 -0.591400E-01 0.143945E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.587567E-03 0.298209E-03 -0.983545E-03 + Hartree pot. SCF incomplete : 0.590642E-06 0.345771E-06 0.275092E-05 + Pulay + GGA : 0.972134E-01 0.560691E-01 -0.144555E+02 + Van der Waals : -0.971126E-04 -0.103191E-04 0.885453E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.481263E-02 -0.278266E-02 0.265391E-01 + atom # 409 + Hellmann-Feynman : -0.176079E-01 0.738024E-01 -0.102375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116091E-04 -0.193079E-04 -0.974684E-04 + Hartree pot. SCF incomplete : 0.368769E-06 0.257339E-06 -0.252206E-06 + Pulay + GGA : 0.176003E-01 -0.737871E-01 0.102530E+00 + Van der Waals : 0.163285E-04 -0.259607E-04 0.218320E-03 + ---------------------------------------------------------------- + Total forces( 409) : -0.251719E-05 -0.296560E-04 0.275255E-03 + atom # 410 + Hellmann-Feynman : -0.123440E+00 -0.713647E-01 -0.207889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.392915E-06 -0.720831E-08 -0.155025E-02 + Hartree pot. SCF incomplete : -0.244750E-06 -0.143830E-06 0.637427E-06 + Pulay + GGA : 0.119663E+00 0.691412E-01 0.176285E+00 + Van der Waals : -0.760093E-05 -0.474063E-05 -0.326287E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.378539E-02 -0.222841E-02 -0.364165E-01 + atom # 411 + Hellmann-Feynman : -0.787607E-02 -0.459505E-02 -0.646234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170847E-04 -0.858054E-05 -0.693992E-05 + Hartree pot. SCF incomplete : 0.394247E-06 0.223511E-06 0.348032E-06 + Pulay + GGA : 0.695699E-02 0.405235E-02 0.602384E+00 + Van der Waals : -0.256275E-04 -0.144344E-04 -0.513817E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.961402E-03 -0.565486E-03 -0.443696E-01 + atom # 412 + Hellmann-Feynman : 0.253022E-01 0.846725E-01 0.497298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164261E-06 -0.630927E-05 0.110993E-03 + Hartree pot. SCF incomplete : -0.410973E-07 0.127198E-06 -0.403876E-06 + Pulay + GGA : -0.256740E-01 -0.846690E-01 -0.496736E+00 + Van der Waals : -0.169538E-04 -0.611479E-04 -0.429550E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.388971E-03 -0.638341E-04 0.242688E-03 + atom # 413 + Hellmann-Feynman : 0.181766E-02 0.102623E-02 0.452040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267330E-05 0.197861E-05 0.199834E-03 + Hartree pot. SCF incomplete : 0.515102E-06 0.288563E-06 -0.381176E-06 + Pulay + GGA : -0.187845E-02 -0.106083E-02 -0.451375E+00 + Van der Waals : 0.388441E-04 0.201259E-04 -0.266574E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.187604E-04 -0.122010E-04 0.597619E-03 + atom # 414 + Hellmann-Feynman : 0.394741E-01 0.228633E-01 -0.505337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621642E-05 0.380732E-05 -0.141540E-03 + Hartree pot. SCF incomplete : -0.362452E-06 -0.222623E-06 -0.165707E-05 + Pulay + GGA : -0.395844E-01 -0.229247E-01 0.505529E+00 + Van der Waals : 0.119364E-04 0.794472E-05 0.456562E-03 + ---------------------------------------------------------------- + Total forces( 414) : -0.925903E-04 -0.498324E-04 0.505159E-03 + atom # 415 + Hellmann-Feynman : 0.202019E-01 -0.940542E-01 0.785247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.251095E-04 0.140946E-06 0.347255E-03 + Hartree pot. SCF incomplete : 0.133280E-06 0.111220E-06 -0.485213E-06 + Pulay + GGA : -0.211635E-01 0.935235E-01 -0.787800E+00 + Van der Waals : 0.172504E-03 0.507869E-04 0.477622E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.763851E-03 -0.479584E-03 -0.172852E-02 + atom # 416 + Hellmann-Feynman : -0.169556E-01 -0.978240E-02 -0.502506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102238E-04 0.543371E-05 -0.252168E-03 + Hartree pot. SCF incomplete : -0.285004E-06 -0.171042E-06 -0.617523E-06 + Pulay + GGA : 0.161854E-01 0.934878E-02 0.502173E+00 + Van der Waals : 0.249898E-05 0.516967E-05 0.253201E-03 + ---------------------------------------------------------------- + Total forces( 416) : -0.757682E-03 -0.423185E-03 -0.332620E-03 + atom # 417 + Hellmann-Feynman : 0.527430E-01 0.305325E-01 0.855856E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130329E-04 0.746314E-05 -0.168386E-03 + Hartree pot. SCF incomplete : 0.130949E-06 0.793320E-07 0.823311E-07 + Pulay + GGA : -0.537868E-01 -0.311273E-01 -0.877022E-01 + Van der Waals : -0.478387E-04 -0.162055E-04 0.183298E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.107844E-02 -0.603427E-03 -0.210158E-02 + atom # 418 + Hellmann-Feynman : 0.413521E+00 0.245620E-01 -0.145744E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159095E-02 -0.124620E-02 0.445207E-02 + Hartree pot. SCF incomplete : -0.384454E-06 0.539080E-06 -0.153048E-06 + Pulay + GGA : -0.420982E+00 -0.244576E-01 0.146516E+02 + Van der Waals : 0.727551E-02 0.978758E-03 -0.829963E-01 + ---------------------------------------------------------------- + Total forces( 418) : 0.140479E-02 -0.162456E-03 -0.131016E-02 + atom # 419 + Hellmann-Feynman : 0.935348E-01 0.539137E-01 0.361733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101234E-03 0.582939E-04 0.207796E-02 + Hartree pot. SCF incomplete : 0.219416E-06 0.124868E-06 0.127291E-05 + Pulay + GGA : -0.934959E-01 -0.538866E-01 -0.367142E+00 + Van der Waals : -0.159090E-03 -0.782601E-04 0.240344E-02 + ---------------------------------------------------------------- + Total forces( 419) : -0.186893E-04 0.720533E-05 -0.925504E-03 + atom # 420 + Hellmann-Feynman : 0.786990E+00 0.454086E+00 -0.120548E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177100E-03 -0.801265E-04 -0.468562E-02 + Hartree pot. SCF incomplete : 0.113229E-05 0.657698E-06 0.975394E-06 + Pulay + GGA : -0.786922E+00 -0.454091E+00 0.126225E+01 + Van der Waals : 0.128643E-02 0.786667E-03 -0.538477E-01 + ---------------------------------------------------------------- + Total forces( 420) : 0.117810E-02 0.701891E-03 -0.176002E-02 + atom # 421 + Hellmann-Feynman : -0.146356E+00 0.845912E-01 0.194805E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311592E-03 -0.198623E-03 0.486597E-02 + Hartree pot. SCF incomplete : -0.169421E-06 0.191968E-06 -0.141368E-05 + Pulay + GGA : 0.140001E+00 -0.809225E-01 -0.195940E+01 + Van der Waals : 0.499570E-04 -0.289807E-04 0.584978E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.599343E-02 0.344128E-02 0.520145E-01 + atom # 422 + Hellmann-Feynman : -0.829321E-01 0.478645E-01 0.146123E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.460148E-03 -0.306600E-03 0.518535E-03 + Hartree pot. SCF incomplete : -0.201848E-06 0.122301E-06 0.132048E-05 + Pulay + GGA : 0.792087E-01 -0.457190E-01 -0.146697E+02 + Van der Waals : -0.701818E-04 0.406522E-04 0.885927E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.333368E-02 0.187963E-02 0.317201E-01 + atom # 423 + Hellmann-Feynman : 0.260231E-02 -0.141951E-02 -0.793849E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279627E-04 0.168601E-04 -0.106673E-03 + Hartree pot. SCF incomplete : -0.259002E-06 -0.265341E-06 -0.341969E-07 + Pulay + GGA : -0.259545E-02 0.141780E-02 0.795219E-01 + Van der Waals : 0.345846E-04 -0.201214E-04 0.224349E-03 + ---------------------------------------------------------------- + Total forces( 423) : 0.132203E-04 -0.524462E-05 0.254684E-03 + atom # 424 + Hellmann-Feynman : -0.759679E-01 0.293552E-01 -0.185031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.193532E-04 -0.656603E-05 -0.155033E-02 + Hartree pot. SCF incomplete : -0.551590E-06 -0.351996E-06 0.137800E-05 + Pulay + GGA : 0.725148E-01 -0.287110E-01 0.153282E+00 + Van der Waals : -0.441964E-05 -0.268466E-05 -0.325664E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.347741E-02 0.634641E-03 -0.365547E-01 + atom # 425 + Hellmann-Feynman : -0.792611E-01 0.456238E-01 -0.700346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.210802E-05 0.247966E-05 -0.164651E-04 + Hartree pot. SCF incomplete : -0.426094E-06 0.388741E-08 0.755934E-06 + Pulay + GGA : 0.764913E-01 -0.440461E-01 0.654655E+00 + Van der Waals : -0.134279E-04 0.767183E-05 -0.511501E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.278579E-02 0.158789E-02 -0.462181E-01 + atom # 426 + Hellmann-Feynman : 0.779896E-01 -0.450541E-01 0.515776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103148E-04 0.603315E-05 0.121828E-03 + Hartree pot. SCF incomplete : -0.643835E-06 0.235133E-06 -0.544108E-06 + Pulay + GGA : -0.782941E-01 0.452362E-01 -0.515172E+00 + Van der Waals : -0.467556E-04 0.316475E-04 -0.467359E-03 + ---------------------------------------------------------------- + Total forces( 426) : -0.362266E-03 0.220080E-03 0.257675E-03 + atom # 427 + Hellmann-Feynman : -0.289484E-01 0.202675E-01 0.496348E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190975E-05 0.908706E-05 0.204118E-03 + Hartree pot. SCF incomplete : 0.265206E-06 -0.318586E-06 0.145057E-07 + Pulay + GGA : 0.288925E-01 -0.201931E-01 -0.495764E+00 + Van der Waals : 0.470218E-04 -0.775722E-05 -0.205312E-03 + ---------------------------------------------------------------- + Total forces( 427) : -0.666168E-05 0.754849E-04 0.582342E-03 + atom # 428 + Hellmann-Feynman : -0.324279E-01 0.185834E-01 -0.527352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112904E-04 0.650363E-05 -0.150025E-03 + Hartree pot. SCF incomplete : 0.759891E-06 0.529647E-06 -0.172037E-05 + Pulay + GGA : 0.323291E-01 -0.185195E-01 0.527708E+00 + Van der Waals : 0.312803E-04 -0.155669E-04 0.470921E-03 + ---------------------------------------------------------------- + Total forces( 428) : -0.780153E-04 0.553663E-04 0.674480E-03 + atom # 429 + Hellmann-Feynman : -0.518262E-01 0.297354E-01 0.803675E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105567E-04 -0.741964E-05 0.265431E-03 + Hartree pot. SCF incomplete : 0.176029E-06 -0.110828E-06 -0.731830E-06 + Pulay + GGA : 0.515673E-01 -0.295719E-01 -0.806834E+00 + Van der Waals : 0.265641E-03 -0.149388E-03 0.364077E-03 + ---------------------------------------------------------------- + Total forces( 429) : 0.174628E-04 0.653570E-05 -0.252926E-02 + atom # 430 + Hellmann-Feynman : 0.573548E-01 -0.132872E-01 -0.515025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117396E-04 -0.207515E-04 -0.247895E-03 + Hartree pot. SCF incomplete : -0.364903E-09 -0.419254E-07 -0.758575E-06 + Pulay + GGA : -0.578906E-01 0.132617E-01 0.514250E+00 + Van der Waals : -0.228688E-04 0.772731E-05 0.266038E-03 + ---------------------------------------------------------------- + Total forces( 430) : -0.546960E-03 -0.385620E-04 -0.757358E-03 + atom # 431 + Hellmann-Feynman : -0.383023E-01 0.221196E-01 0.137606E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.267895E-04 -0.166460E-04 -0.155329E-03 + Hartree pot. SCF incomplete : -0.297309E-06 0.243628E-06 0.881459E-07 + Pulay + GGA : 0.378517E-01 -0.218376E-01 -0.140428E+00 + Van der Waals : 0.696704E-04 -0.413147E-04 -0.839281E-05 + ---------------------------------------------------------------- + Total forces( 431) : -0.354426E-03 0.224257E-03 -0.298559E-02 + atom # 432 + Hellmann-Feynman : 0.100107E+01 -0.577491E+00 -0.137375E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.516669E-02 -0.294009E-02 0.583689E-02 + Hartree pot. SCF incomplete : -0.279584E-06 0.245218E-06 -0.799539E-06 + Pulay + GGA : -0.101775E+01 0.587096E+00 0.138061E+02 + Van der Waals : 0.981146E-02 -0.566975E-02 -0.795529E-01 + ---------------------------------------------------------------- + Total forces( 432) : -0.171193E-02 0.995580E-03 -0.506604E-02 + atom # 433 + Hellmann-Feynman : -0.278407E+00 -0.750228E-01 0.241108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.912123E-04 -0.188411E-03 0.204459E-02 + Hartree pot. SCF incomplete : 0.837712E-07 0.354894E-07 0.215246E-05 + Pulay + GGA : 0.278388E+00 0.749378E-01 -0.248961E+00 + Van der Waals : 0.573565E-03 0.400301E-04 0.279115E-02 + ---------------------------------------------------------------- + Total forces( 433) : 0.463405E-03 -0.233277E-03 -0.301537E-02 + atom # 434 + Hellmann-Feynman : 0.747340E-01 -0.433268E-01 -0.248239E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.913866E-03 -0.519285E-03 -0.132554E-01 + Hartree pot. SCF incomplete : -0.212639E-06 0.175891E-06 0.681509E-06 + Pulay + GGA : -0.780454E-01 0.452335E-01 0.253497E+01 + Van der Waals : 0.339915E-02 -0.194644E-02 -0.422994E-01 + ---------------------------------------------------------------- + Total forces( 434) : 0.100138E-02 -0.558802E-03 -0.297740E-02 + atom # 435 + Hellmann-Feynman : -0.251008E-01 0.797616E-01 0.190716E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.353754E-03 -0.152741E-03 0.523705E-02 + Hartree pot. SCF incomplete : -0.226995E-06 0.549867E-06 -0.102602E-05 + Pulay + GGA : 0.229783E-01 -0.766053E-01 -0.191728E+01 + Van der Waals : 0.332609E-04 -0.365805E-04 0.585812E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.173569E-02 0.296754E-02 0.536957E-01 + atom # 436 + Hellmann-Feynman : -0.562958E-01 0.139477E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.494022E-03 -0.567146E-03 -0.122649E-02 + Hartree pot. SCF incomplete : 0.190827E-06 0.268945E-06 0.208608E-05 + Pulay + GGA : 0.532419E-01 -0.133312E+00 -0.145042E+02 + Van der Waals : -0.809973E-04 0.750608E-04 0.885255E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.264064E-02 0.567309E-02 0.253833E-01 + atom # 437 + Hellmann-Feynman : 0.539582E-01 0.335873E-01 -0.195157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111211E-04 -0.690391E-05 -0.100264E-03 + Hartree pot. SCF incomplete : 0.996430E-06 0.168212E-06 -0.796222E-06 + Pulay + GGA : -0.539634E-01 -0.335893E-01 0.195293E+00 + Van der Waals : 0.819546E-05 -0.123579E-04 0.308517E-03 + ---------------------------------------------------------------- + Total forces( 437) : -0.710792E-05 -0.210315E-04 0.344277E-03 + atom # 438 + Hellmann-Feynman : -0.122787E-01 0.697634E-02 -0.159342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265682E-04 0.154975E-04 -0.153905E-02 + Hartree pot. SCF incomplete : -0.596786E-06 0.269965E-06 0.102799E-05 + Pulay + GGA : 0.117652E-01 -0.672592E-02 0.131990E+00 + Van der Waals : -0.625099E-05 0.338746E-05 -0.326225E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.546943E-03 0.269577E-03 -0.321519E-01 + atom # 439 + Hellmann-Feynman : -0.155618E-01 0.530393E-01 -0.647277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.239554E-04 0.184168E-04 -0.261457E-05 + Hartree pot. SCF incomplete : -0.562203E-06 0.161374E-06 0.853750E-06 + Pulay + GGA : 0.154812E-01 -0.512687E-01 0.605864E+00 + Van der Waals : 0.813881E-05 -0.395834E-05 -0.504991E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.969922E-04 0.178521E-02 -0.419194E-01 + atom # 440 + Hellmann-Feynman : 0.391908E-01 0.302726E-01 0.436341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178741E-05 -0.861940E-05 0.119652E-03 + Hartree pot. SCF incomplete : -0.172237E-06 0.316278E-06 -0.466901E-06 + Pulay + GGA : -0.394482E-01 -0.300749E-01 -0.435112E+00 + Van der Waals : 0.152580E-04 -0.350066E-04 -0.369389E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.244078E-03 0.154398E-03 0.979094E-03 + atom # 441 + Hellmann-Feynman : 0.315687E-01 -0.182914E-01 0.513529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116652E-04 -0.668684E-05 0.194587E-03 + Hartree pot. SCF incomplete : -0.950447E-06 0.233598E-07 -0.118987E-06 + Pulay + GGA : -0.316403E-01 0.183375E-01 -0.512832E+00 + Van der Waals : 0.406646E-04 -0.186282E-04 -0.254254E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.201616E-04 0.207717E-04 0.637522E-03 + atom # 442 + Hellmann-Feynman : 0.657237E-01 0.177980E-01 -0.485591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.579786E-05 -0.119905E-04 -0.123665E-03 + Hartree pot. SCF incomplete : -0.250153E-06 0.314447E-06 -0.129086E-05 + Pulay + GGA : -0.658753E-01 -0.176263E-01 0.485989E+00 + Van der Waals : -0.336748E-04 -0.213870E-04 0.403923E-03 + ---------------------------------------------------------------- + Total forces( 442) : -0.191372E-03 0.138615E-03 0.676412E-03 + atom # 443 + Hellmann-Feynman : 0.467325E-01 -0.585574E-01 0.759981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606803E-06 0.283742E-04 0.237868E-03 + Hartree pot. SCF incomplete : 0.200348E-06 0.223899E-06 -0.242099E-06 + Pulay + GGA : -0.466758E-01 0.585382E-01 -0.760023E+00 + Van der Waals : 0.523664E-04 -0.127220E-04 0.315483E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.109826E-03 -0.336213E-05 0.511048E-03 + atom # 444 + Hellmann-Feynman : -0.101975E-01 0.577343E-02 -0.507180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.985435E-05 0.489036E-05 -0.226792E-03 + Hartree pot. SCF incomplete : -0.346174E-06 0.171698E-06 -0.722684E-06 + Pulay + GGA : 0.985722E-02 -0.557397E-02 0.507729E+00 + Van der Waals : 0.956513E-04 -0.472561E-04 0.297054E-03 + ---------------------------------------------------------------- + Total forces( 444) : -0.254831E-03 0.157270E-03 0.618400E-03 + atom # 445 + Hellmann-Feynman : 0.287376E-01 0.107786E-01 0.179807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.545884E-05 0.103230E-04 -0.173469E-03 + Hartree pot. SCF incomplete : -0.128391E-06 -0.852926E-07 -0.374769E-06 + Pulay + GGA : -0.290014E-01 -0.102662E-01 -0.180355E+00 + Van der Waals : 0.922161E-04 -0.343125E-04 0.177027E-03 + ---------------------------------------------------------------- + Total forces( 445) : -0.177165E-03 0.488274E-03 -0.545378E-03 + atom # 446 + Hellmann-Feynman : 0.112680E+00 -0.724606E-01 -0.142169E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149518E-02 0.720490E-03 0.910934E-02 + Hartree pot. SCF incomplete : -0.140323E-07 0.653467E-06 0.908928E-06 + Pulay + GGA : -0.113749E+00 0.720973E-01 0.142955E+02 + Van der Waals : 0.442318E-03 -0.500928E-03 -0.878483E-01 + ---------------------------------------------------------------- + Total forces( 446) : 0.868190E-03 -0.143101E-03 -0.142426E-03 + atom # 447 + Hellmann-Feynman : 0.156397E+00 -0.904705E-01 0.212295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256997E-03 0.147974E-03 0.174099E-02 + Hartree pot. SCF incomplete : 0.327980E-06 -0.156685E-06 0.157725E-05 + Pulay + GGA : -0.155753E+00 0.901155E-01 -0.217464E+00 + Van der Waals : -0.272553E-04 0.246130E-04 0.257583E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.360432E-03 -0.182533E-03 -0.851381E-03 + atom # 448 + Hellmann-Feynman : 0.147853E+00 -0.196247E+00 -0.198650E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194598E-02 0.342314E-03 -0.843017E-02 + Hartree pot. SCF incomplete : 0.527607E-06 0.622384E-07 0.289019E-06 + Pulay + GGA : -0.149731E+00 0.196199E+00 0.204970E+01 + Van der Waals : 0.522687E-03 -0.575870E-04 -0.573287E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.590796E-03 0.236879E-03 -0.256461E-02 + atom # 449 + Hellmann-Feynman : 0.549222E-01 0.319023E-01 0.200588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.133470E-03 0.584411E-04 0.540757E-02 + Hartree pot. SCF incomplete : -0.501738E-06 -0.274040E-06 -0.108024E-05 + Pulay + GGA : -0.529833E-01 -0.307872E-01 -0.201129E+01 + Van der Waals : 0.227105E-04 -0.321407E-04 0.586281E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.209460E-02 0.114113E-02 0.586165E-01 + atom # 450 + Hellmann-Feynman : -0.845743E-01 0.139597E+00 0.142115E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209828E-03 -0.330761E-03 -0.275091E-02 + Hartree pot. SCF incomplete : 0.334239E-06 -0.504391E-06 0.186352E-05 + Pulay + GGA : 0.812058E-01 -0.135240E+00 -0.142828E+02 + Van der Waals : -0.495288E-04 0.512638E-04 0.884621E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.320785E-02 0.407622E-02 0.143620E-01 + atom # 451 + Hellmann-Feynman : 0.523676E-01 0.302194E-01 -0.179264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466195E-05 0.358403E-05 -0.876921E-04 + Hartree pot. SCF incomplete : 0.154894E-05 0.844777E-06 -0.117579E-05 + Pulay + GGA : -0.523877E-01 -0.302269E-01 0.179373E+00 + Van der Waals : -0.402125E-04 -0.240465E-04 0.265916E-03 + ---------------------------------------------------------------- + Total forces( 451) : -0.541161E-04 -0.271172E-04 0.286908E-03 + atom # 452 + Hellmann-Feynman : 0.686068E-02 0.547961E-01 -0.239524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199542E-04 -0.157586E-05 -0.152356E-02 + Hartree pot. SCF incomplete : -0.991884E-06 -0.230880E-06 0.163203E-05 + Pulay + GGA : -0.714098E-02 -0.522648E-01 0.209288E+00 + Van der Waals : 0.753752E-05 -0.181083E-05 -0.327766E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.253806E-03 0.252772E-02 -0.350362E-01 + atom # 453 + Hellmann-Feynman : 0.277038E-01 0.163665E-01 -0.636695E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.223092E-05 0.253156E-05 -0.136133E-05 + Hartree pot. SCF incomplete : -0.797656E-06 -0.418165E-06 0.105715E-05 + Pulay + GGA : -0.264219E-01 -0.158157E-01 0.597806E+00 + Van der Waals : 0.204443E-04 0.756617E-05 -0.510394E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.129936E-02 0.560532E-03 -0.393994E-01 + atom # 454 + Hellmann-Feynman : 0.536340E-01 0.310609E-01 0.420022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134992E-04 0.769981E-05 0.642945E-04 + Hartree pot. SCF incomplete : 0.181252E-06 0.134218E-06 -0.312374E-06 + Pulay + GGA : -0.537613E-01 -0.311223E-01 -0.418469E+00 + Van der Waals : -0.288848E-04 -0.253185E-04 -0.329141E-03 + ---------------------------------------------------------------- + Total forces( 454) : -0.142467E-03 -0.788903E-04 0.128763E-02 + atom # 455 + Hellmann-Feynman : 0.360374E-01 0.220263E-01 0.470232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155379E-04 -0.791773E-06 0.187652E-03 + Hartree pot. SCF incomplete : -0.119132E-05 0.775207E-06 -0.320421E-06 + Pulay + GGA : -0.361155E-01 -0.220169E-01 -0.469595E+00 + Van der Waals : 0.282586E-05 -0.324777E-04 -0.242040E-03 + ---------------------------------------------------------------- + Total forces( 455) : -0.608644E-04 -0.231207E-04 0.581933E-03 + atom # 456 + Hellmann-Feynman : 0.541683E-01 -0.329080E-01 -0.415895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.269899E-05 -0.553980E-06 -0.121754E-03 + Hartree pot. SCF incomplete : 0.275979E-06 -0.871841E-07 -0.852742E-06 + Pulay + GGA : -0.543263E-01 0.329355E-01 0.416401E+00 + Van der Waals : -0.240842E-04 0.673043E-05 0.376187E-03 + ---------------------------------------------------------------- + Total forces( 456) : -0.179134E-03 0.335322E-04 0.759459E-03 + atom # 457 + Hellmann-Feynman : -0.105888E-02 -0.620427E-03 0.574334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118548E-04 0.683833E-05 0.373724E-03 + Hartree pot. SCF incomplete : 0.219394E-06 0.122646E-06 -0.324926E-06 + Pulay + GGA : 0.798912E-03 0.483692E-03 -0.573837E+00 + Van der Waals : -0.936006E-05 -0.623813E-05 0.317045E-03 + ---------------------------------------------------------------- + Total forces( 457) : -0.257257E-03 -0.136013E-03 0.118721E-02 + atom # 458 + Hellmann-Feynman : 0.202018E-01 0.174600E-01 -0.420464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.492876E-05 -0.127177E-04 -0.234906E-03 + Hartree pot. SCF incomplete : -0.104045E-05 -0.531474E-06 -0.169303E-05 + Pulay + GGA : -0.203463E-01 -0.174472E-01 0.421934E+00 + Van der Waals : 0.270033E-04 -0.134300E-04 0.200192E-03 + ---------------------------------------------------------------- + Total forces( 458) : -0.123451E-03 -0.138917E-04 0.143432E-02 + atom # 459 + Hellmann-Feynman : 0.260467E-01 -0.139669E-01 0.218239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142143E-04 0.146802E-04 -0.160183E-03 + Hartree pot. SCF incomplete : -0.340343E-06 -0.302000E-06 -0.533976E-06 + Pulay + GGA : -0.262808E-01 0.139816E-01 -0.216927E+00 + Van der Waals : -0.174749E-04 0.155325E-04 -0.530705E-05 + ---------------------------------------------------------------- + Total forces( 459) : -0.237683E-03 0.446654E-04 0.114553E-02 + atom # 460 + Hellmann-Feynman : 0.120616E+00 0.696270E-01 -0.142313E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240917E-03 0.179344E-03 0.629164E-02 + Hartree pot. SCF incomplete : -0.473766E-06 -0.269397E-06 0.166271E-05 + Pulay + GGA : -0.120637E+00 -0.696030E-01 0.143144E+02 + Van der Waals : 0.703462E-04 -0.167352E-04 -0.886080E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.289383E-03 0.186374E-03 0.776070E-03 + atom # 461 + Hellmann-Feynman : 0.638378E-01 -0.326305E-01 0.247941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134612E-05 -0.436410E-04 0.204591E-02 + Hartree pot. SCF incomplete : 0.376039E-06 -0.460136E-07 0.980099E-06 + Pulay + GGA : -0.636344E-01 0.324025E-01 -0.251533E+00 + Van der Waals : -0.149789E-03 0.748232E-04 0.276939E-02 + ---------------------------------------------------------------- + Total forces( 461) : 0.526618E-04 -0.196890E-03 0.122504E-02 + atom # 462 + Hellmann-Feynman : -0.165521E-02 0.271305E-01 -0.189563E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.841720E-03 0.349305E-03 -0.663234E-02 + Hartree pot. SCF incomplete : 0.277738E-06 -0.555644E-06 -0.865126E-07 + Pulay + GGA : 0.109907E-02 -0.278178E-01 0.196175E+01 + Van der Waals : -0.418412E-04 0.174151E-03 -0.581780E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.244013E-03 -0.164375E-03 0.131298E-02 + atom # 463 + Hellmann-Feynman : 0.564746E-01 -0.613319E-01 0.190727E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.609726E-04 0.354106E-03 0.523692E-02 + Hartree pot. SCF incomplete : 0.365717E-06 -0.479887E-06 -0.975076E-06 + Pulay + GGA : -0.547991E-01 0.579149E-01 -0.191739E+01 + Van der Waals : 0.251930E-04 -0.207921E-04 0.585834E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.176207E-02 -0.308416E-02 0.536975E-01 + atom # 464 + Hellmann-Feynman : 0.784470E-01 -0.142851E+00 0.142118E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145867E-03 0.285437E-03 -0.275117E-02 + Hartree pot. SCF incomplete : -0.251291E-06 0.526242E-06 0.186550E-05 + Pulay + GGA : -0.763607E-01 0.137752E+00 -0.142831E+02 + Van der Waals : -0.167479E-04 -0.337162E-05 0.884616E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.192345E-02 -0.481685E-02 0.143772E-01 + atom # 465 + Hellmann-Feynman : 0.562343E-01 0.299089E-01 -0.194986E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122413E-04 -0.488328E-05 -0.100366E-03 + Hartree pot. SCF incomplete : 0.705756E-06 0.740599E-06 -0.844423E-06 + Pulay + GGA : -0.562396E-01 -0.299096E-01 0.195128E+00 + Van der Waals : -0.691292E-05 0.137126E-04 0.305642E-03 + ---------------------------------------------------------------- + Total forces( 465) : -0.237549E-04 0.895959E-05 0.347185E-03 + atom # 466 + Hellmann-Feynman : 0.508357E-01 -0.212833E-01 -0.239740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.842713E-05 0.184599E-04 -0.152348E-02 + Hartree pot. SCF incomplete : -0.693957E-06 -0.721728E-06 0.163617E-05 + Pulay + GGA : -0.487469E-01 0.197168E-01 0.209496E+00 + Van der Waals : 0.248410E-05 0.740079E-05 -0.327874E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.209899E-02 -0.154141E-02 -0.350439E-01 + atom # 467 + Hellmann-Feynman : 0.279800E-01 0.158884E-01 -0.636856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177792E-07 -0.111710E-05 -0.129763E-05 + Hartree pot. SCF incomplete : -0.768560E-06 -0.440114E-06 0.101562E-05 + Pulay + GGA : -0.268454E-01 -0.150739E-01 0.597963E+00 + Van der Waals : 0.165478E-04 0.146368E-04 -0.511271E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.115041E-02 0.827614E-03 -0.394046E-01 + atom # 468 + Hellmann-Feynman : 0.458845E-01 0.188452E-01 0.436342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.802484E-05 0.315328E-05 0.120350E-03 + Hartree pot. SCF incomplete : 0.150572E-06 -0.297713E-06 -0.451691E-06 + Pulay + GGA : -0.458481E-01 -0.191431E-01 -0.435115E+00 + Van der Waals : -0.296919E-04 0.274351E-04 -0.374667E-03 + ---------------------------------------------------------------- + Total forces( 468) : -0.121738E-05 -0.267615E-03 0.971640E-03 + atom # 469 + Hellmann-Feynman : 0.370683E-01 0.203415E-01 0.470243E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.687132E-05 0.143217E-04 0.187665E-03 + Hartree pot. SCF incomplete : 0.162561E-06 -0.139202E-05 -0.286924E-06 + Pulay + GGA : -0.371028E-01 -0.203958E-01 -0.469606E+00 + Van der Waals : -0.268048E-04 0.148201E-04 -0.244341E-03 + ---------------------------------------------------------------- + Total forces( 469) : -0.542881E-04 -0.266026E-04 0.580438E-03 + atom # 470 + Hellmann-Feynman : -0.146717E-02 0.634160E-01 -0.415978E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119516E-05 0.249870E-05 -0.120997E-03 + Hartree pot. SCF incomplete : 0.612032E-07 0.233372E-06 -0.832970E-06 + Pulay + GGA : 0.139884E-02 -0.635520E-01 0.416482E+00 + Van der Waals : -0.397010E-05 -0.304507E-04 0.371667E-03 + ---------------------------------------------------------------- + Total forces( 470) : -0.710392E-04 -0.163725E-03 0.754151E-03 + atom # 471 + Hellmann-Feynman : -0.273456E-01 0.697219E-01 0.759988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.250611E-04 -0.130302E-04 0.236360E-03 + Hartree pot. SCF incomplete : 0.311292E-06 0.594731E-07 -0.236428E-06 + Pulay + GGA : 0.273407E-01 -0.696171E-01 -0.760014E+00 + Van der Waals : 0.189671E-04 0.228552E-04 0.309415E-03 + ---------------------------------------------------------------- + Total forces( 471) : 0.394757E-04 0.114754E-03 0.520145E-03 + atom # 472 + Hellmann-Feynman : 0.252929E-01 0.888266E-02 -0.420396E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126036E-04 0.108841E-05 -0.235206E-03 + Hartree pot. SCF incomplete : -0.967955E-06 -0.616173E-06 -0.171175E-05 + Pulay + GGA : -0.253576E-01 -0.898999E-02 0.421872E+00 + Van der Waals : -0.427685E-06 0.182801E-04 0.199563E-03 + ---------------------------------------------------------------- + Total forces( 472) : -0.786410E-04 -0.885816E-04 0.143866E-02 + atom # 473 + Hellmann-Feynman : 0.871112E-03 0.295486E-01 0.218270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206414E-04 0.332345E-05 -0.160712E-03 + Hartree pot. SCF incomplete : -0.428481E-06 -0.114106E-06 -0.542526E-06 + Pulay + GGA : -0.986251E-03 -0.297262E-01 -0.216953E+00 + Van der Waals : 0.934666E-05 -0.349820E-04 -0.152985E-05 + ---------------------------------------------------------------- + Total forces( 473) : -0.855789E-04 -0.209328E-03 0.115331E-02 + atom # 474 + Hellmann-Feynman : -0.647735E-02 0.133881E+00 -0.142173E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135141E-02 0.101886E-02 0.913891E-02 + Hartree pot. SCF incomplete : 0.544328E-06 -0.340320E-06 0.906031E-06 + Pulay + GGA : 0.558514E-02 -0.134623E+00 0.142958E+02 + Van der Waals : -0.162571E-03 0.577625E-03 -0.878246E-01 + ---------------------------------------------------------------- + Total forces( 474) : 0.297177E-03 0.854200E-03 -0.133348E-03 + atom # 475 + Hellmann-Feynman : 0.377380E-02 0.713974E-01 0.248058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.396916E-04 0.197366E-04 0.204437E-02 + Hartree pot. SCF incomplete : 0.151027E-06 0.351340E-06 0.996647E-06 + Pulay + GGA : -0.387836E-02 -0.710725E-01 -0.251653E+00 + Van der Waals : -0.270214E-04 -0.181017E-03 0.277821E-02 + ---------------------------------------------------------------- + Total forces( 475) : -0.171124E-03 0.163899E-03 0.122860E-02 + atom # 476 + Hellmann-Feynman : 0.228542E-01 -0.153851E-01 -0.189569E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706906E-03 0.573748E-03 -0.662775E-02 + Hartree pot. SCF incomplete : -0.359055E-06 0.512959E-06 -0.855664E-07 + Pulay + GGA : -0.236786E-01 0.151600E-01 0.196182E+01 + Van der Waals : 0.799271E-04 -0.458874E-04 -0.581741E-01 + ---------------------------------------------------------------- + Total forces( 476) : -0.379304E-04 0.303315E-03 0.132678E-02 + atom # 477 + Hellmann-Feynman : 0.485584E-06 -0.168805E+00 0.194828E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169018E-07 0.340196E-03 0.486567E-02 + Hartree pot. SCF incomplete : 0.787393E-07 -0.244604E-06 -0.138196E-05 + Pulay + GGA : -0.227866E-06 0.161468E+00 -0.195962E+01 + Van der Waals : 0.397708E-04 -0.105074E-04 0.585009E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.401242E-04 -0.700776E-02 0.520240E-01 + atom # 478 + Hellmann-Feynman : 0.925759E-01 -0.118292E+00 0.144423E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209441E-03 0.650065E-03 -0.122655E-02 + Hartree pot. SCF incomplete : 0.313754E-06 0.486715E-07 0.206577E-05 + Pulay + GGA : -0.887658E-01 0.112559E+00 -0.145042E+02 + Van der Waals : -0.118986E-04 -0.407431E-04 0.885245E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.358913E-02 -0.512408E-02 0.253807E-01 + atom # 479 + Hellmann-Feynman : 0.198593E-04 0.311083E-02 -0.795305E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843044E-08 -0.313586E-04 -0.106882E-03 + Hartree pot. SCF incomplete : -0.365026E-06 -0.262488E-07 -0.736395E-07 + Pulay + GGA : -0.200300E-04 -0.310325E-02 0.796775E-01 + Van der Waals : 0.127282E-06 0.410548E-04 0.221738E-03 + ---------------------------------------------------------------- + Total forces( 479) : -0.399967E-06 0.172521E-04 0.261857E-03 + atom # 480 + Hellmann-Feynman : -0.533030E-05 -0.141124E-01 -0.159533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154863E-09 -0.304465E-04 -0.153899E-02 + Hartree pot. SCF incomplete : -0.386417E-07 -0.639322E-06 0.104401E-05 + Pulay + GGA : 0.506810E-05 0.134793E-01 0.132173E+00 + Van der Waals : 0.696027E-07 -0.544309E-05 -0.326275E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.231088E-06 -0.669602E-03 -0.321605E-01 + atom # 481 + Hellmann-Feynman : 0.381916E-01 -0.398955E-01 -0.647335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.290422E-05 -0.277122E-04 -0.211190E-05 + Hartree pot. SCF incomplete : -0.119579E-06 -0.572467E-06 0.789725E-06 + Pulay + GGA : -0.366837E-01 0.389172E-01 0.605921E+00 + Van der Waals : 0.457484E-06 0.106588E-04 -0.506335E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.151114E-02 -0.995978E-03 -0.419214E-01 + atom # 482 + Hellmann-Feynman : -0.159186E-06 0.901464E-01 0.515816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215319E-07 -0.114737E-04 0.122677E-03 + Hartree pot. SCF incomplete : -0.148491E-06 -0.714626E-06 -0.523828E-06 + Pulay + GGA : 0.599215E-06 -0.904916E-01 -0.515221E+00 + Van der Waals : -0.990932E-07 -0.489666E-04 -0.465993E-03 + ---------------------------------------------------------------- + Total forces( 482) : 0.170913E-06 -0.406403E-03 0.250474E-03 + atom # 483 + Hellmann-Feynman : -0.125949E-04 0.365755E-01 0.513390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.338460E-07 0.137927E-04 0.194435E-03 + Hartree pot. SCF incomplete : -0.513114E-06 -0.851507E-06 -0.716645E-07 + Pulay + GGA : 0.126734E-04 -0.366458E-01 -0.512684E+00 + Van der Waals : 0.196679E-06 0.446963E-04 -0.254740E-03 + ---------------------------------------------------------------- + Total forces( 483) : -0.271822E-06 -0.126232E-04 0.645298E-03 + atom # 484 + Hellmann-Feynman : 0.485174E-01 0.480426E-01 -0.485629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126244E-04 0.983660E-06 -0.122829E-03 + Hartree pot. SCF incomplete : 0.121667E-06 -0.389530E-06 -0.121043E-05 + Pulay + GGA : -0.484565E-01 -0.482454E-01 0.486025E+00 + Van der Waals : -0.384183E-04 -0.159736E-04 0.401630E-03 + ---------------------------------------------------------------- + Total forces( 484) : 0.998315E-05 -0.218144E-03 0.673663E-03 + atom # 485 + Hellmann-Feynman : -0.378818E-05 -0.597023E-01 0.803582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.238110E-07 0.181060E-04 0.267095E-03 + Hartree pot. SCF incomplete : -0.870419E-08 0.215253E-06 -0.714925E-06 + Pulay + GGA : 0.316296E-05 0.594044E-01 -0.806705E+00 + Van der Waals : 0.981900E-06 0.306224E-03 0.339030E-03 + ---------------------------------------------------------------- + Total forces( 485) : 0.371792E-06 0.266208E-04 -0.251746E-02 + atom # 486 + Hellmann-Feynman : -0.167393E-04 -0.116741E-01 -0.507204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134490E-07 -0.104282E-04 -0.226409E-03 + Hartree pot. SCF incomplete : -0.206944E-07 -0.355433E-06 -0.770095E-06 + Pulay + GGA : 0.160739E-04 0.112969E-01 0.507753E+00 + Van der Waals : 0.225707E-06 0.110022E-03 0.294316E-03 + ---------------------------------------------------------------- + Total forces( 486) : -0.446873E-06 -0.277976E-03 0.616440E-03 + atom # 487 + Hellmann-Feynman : 0.237993E-01 0.196458E-01 0.179783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.674352E-05 -0.824323E-05 -0.171913E-03 + Hartree pot. SCF incomplete : -0.119988E-06 -0.667392E-07 -0.404779E-06 + Pulay + GGA : -0.234946E-01 -0.201171E-01 -0.180320E+00 + Van der Waals : 0.190811E-04 0.100408E-03 0.162863E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.330452E-03 -0.379193E-03 -0.545757E-03 + atom # 488 + Hellmann-Feynman : -0.370437E-03 0.115634E+01 -0.137363E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407677E-05 0.610070E-02 0.587183E-02 + Hartree pot. SCF incomplete : 0.765383E-07 -0.371095E-06 -0.791437E-06 + Pulay + GGA : 0.438628E-03 -0.117572E+01 0.138048E+02 + Van der Waals : -0.621111E-04 0.113129E-01 -0.794084E-01 + ---------------------------------------------------------------- + Total forces( 488) : 0.207969E-05 -0.196231E-02 -0.508264E-02 + atom # 489 + Hellmann-Feynman : 0.104149E-04 0.180719E+00 0.212639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.440333E-07 -0.295555E-03 0.174456E-02 + Hartree pot. SCF incomplete : 0.459952E-07 0.374903E-06 0.159776E-05 + Pulay + GGA : -0.128330E-04 -0.179927E+00 -0.217838E+00 + Van der Waals : 0.256270E-06 -0.817697E-04 0.261120E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.215985E-05 0.414411E-03 -0.841867E-03 + atom # 490 + Hellmann-Feynman : -0.958317E-01 0.225893E+00 -0.198624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.128827E-02 0.153967E-02 -0.846513E-02 + Hartree pot. SCF incomplete : 0.307853E-06 0.417180E-06 0.295895E-06 + Pulay + GGA : 0.948200E-01 -0.227520E+00 0.204952E+01 + Van der Waals : 0.197912E-03 0.501581E-03 -0.573340E-01 + ---------------------------------------------------------------- + Total forces( 490) : 0.474789E-03 0.414842E-03 -0.252478E-02 + atom # 491 + Hellmann-Feynman : -0.105942E+00 -0.609665E-01 0.196212E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.101565E-03 0.397178E-04 0.459870E-02 + Hartree pot. SCF incomplete : -0.529429E-06 -0.310039E-06 -0.133939E-05 + Pulay + GGA : 0.103503E+00 0.595589E-01 -0.197283E+01 + Van der Waals : 0.632964E-04 -0.965370E-05 0.584634E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.227413E-02 -0.137794E-02 0.523433E-01 + atom # 492 + Hellmann-Feynman : -0.381277E-04 -0.957551E-01 0.146119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.829891E-08 0.490274E-03 0.518007E-03 + Hartree pot. SCF incomplete : -0.142064E-08 -0.241246E-06 0.131680E-05 + Pulay + GGA : 0.369537E-04 0.914461E-01 -0.146693E+02 + Van der Waals : -0.376978E-04 -0.137372E-04 0.885923E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.388649E-04 -0.383274E-02 0.317038E-01 + atom # 493 + Hellmann-Feynman : -0.135895E+00 -0.785334E-01 -0.420129E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314366E-04 -0.172706E-04 -0.137776E-03 + Hartree pot. SCF incomplete : 0.697039E-07 0.854511E-07 0.281749E-06 + Pulay + GGA : 0.135851E+00 0.785087E-01 0.422321E-01 + Van der Waals : 0.110224E-03 0.652545E-04 0.272498E-03 + ---------------------------------------------------------------- + Total forces( 493) : 0.355713E-04 0.233148E-04 0.354169E-03 + atom # 494 + Hellmann-Feynman : -0.125641E-01 -0.806347E-01 -0.184853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.155209E-04 -0.132053E-04 -0.155018E-02 + Hartree pot. SCF incomplete : -0.565549E-06 -0.316597E-06 0.139677E-05 + Pulay + GGA : 0.114277E-01 0.772552E-01 0.153110E+00 + Van der Waals : -0.419098E-05 -0.327906E-05 -0.325730E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.115667E-02 -0.339632E-02 -0.365486E-01 + atom # 495 + Hellmann-Feynman : -0.165621E-04 -0.914216E-01 -0.700431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.372377E-08 -0.112459E-05 -0.160677E-04 + Hartree pot. SCF incomplete : -0.198976E-06 -0.386740E-06 0.716502E-06 + Pulay + GGA : 0.147306E-04 0.882197E-01 0.654735E+00 + Van der Waals : -0.186186E-06 -0.151762E-04 -0.512734E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.222035E-05 -0.321857E-02 -0.462233E-01 + atom # 496 + Hellmann-Feynman : -0.141855E-02 -0.757552E-03 0.533929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116244E-04 -0.660758E-05 0.110520E-03 + Hartree pot. SCF incomplete : -0.367495E-06 -0.243106E-06 -0.355022E-06 + Pulay + GGA : 0.122779E-02 0.658620E-03 -0.533610E+00 + Van der Waals : 0.164405E-04 0.906484E-05 -0.404559E-03 + ---------------------------------------------------------------- + Total forces( 496) : -0.186314E-03 -0.967174E-04 0.241794E-04 + atom # 497 + Hellmann-Feynman : 0.302672E-02 -0.352495E-01 0.496303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.843041E-05 -0.191527E-05 0.204125E-03 + Hartree pot. SCF incomplete : -0.167197E-06 0.408514E-06 0.387548E-07 + Pulay + GGA : -0.298878E-02 0.351631E-01 -0.495714E+00 + Van der Waals : 0.136961E-04 0.448435E-04 -0.206203E-03 + ---------------------------------------------------------------- + Total forces( 497) : 0.598994E-04 -0.430727E-04 0.586270E-03 + atom # 498 + Hellmann-Feynman : -0.129690E-04 -0.372080E-01 -0.527402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234659E-07 -0.125658E-04 -0.149878E-03 + Hartree pot. SCF incomplete : 0.776698E-06 0.397964E-06 -0.168100E-05 + Pulay + GGA : 0.127236E-04 0.370939E-01 0.527753E+00 + Van der Waals : 0.358566E-06 0.382130E-04 0.473840E-03 + ---------------------------------------------------------------- + Total forces( 498) : 0.866381E-06 -0.880745E-04 0.672851E-03 + atom # 499 + Hellmann-Feynman : -0.175656E+00 -0.101471E+00 0.662689E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.535238E-05 0.573026E-05 0.354292E-03 + Hartree pot. SCF incomplete : -0.698658E-06 -0.396876E-06 -0.101150E-05 + Pulay + GGA : 0.174901E+00 0.101025E+00 -0.668090E+00 + Van der Waals : 0.165391E-03 0.123381E-03 0.158640E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.585120E-03 -0.317242E-03 -0.488950E-02 + atom # 500 + Hellmann-Feynman : 0.171251E-01 0.562602E-01 -0.515052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114408E-04 0.205922E-04 -0.247157E-03 + Hartree pot. SCF incomplete : -0.931797E-08 0.110086E-08 -0.787232E-06 + Pulay + GGA : -0.174278E-01 -0.566980E-01 0.514275E+00 + Van der Waals : -0.511562E-05 -0.191297E-04 0.261852E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.319235E-03 -0.436350E-03 -0.763383E-03 + atom # 501 + Hellmann-Feynman : 0.799262E-05 -0.440177E-01 0.137576E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.305674E-08 0.325895E-04 -0.153833E-03 + Hartree pot. SCF incomplete : 0.666736E-07 -0.392397E-06 0.725877E-07 + Pulay + GGA : -0.733104E-05 0.434984E-01 -0.140390E+00 + Van der Waals : 0.382634E-06 0.941672E-04 -0.229937E-04 + ---------------------------------------------------------------- + Total forces( 501) : 0.110783E-05 -0.392989E-03 -0.299110E-02 + atom # 502 + Hellmann-Feynman : 0.457519E+01 0.264138E+01 -0.525820E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108364E-01 -0.622798E-02 0.167990E-01 + Hartree pot. SCF incomplete : 0.308495E-06 0.173253E-06 0.275956E-06 + Pulay + GGA : -0.457171E+01 -0.263924E+01 0.531917E+01 + Van der Waals : 0.267794E-03 0.167386E-04 -0.860344E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.708665E-02 -0.407175E-02 -0.826679E-02 + atom # 503 + Hellmann-Feynman : -0.204225E+00 -0.203655E+00 0.240975E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207625E-03 0.202262E-04 0.204957E-02 + Hartree pot. SCF incomplete : 0.766129E-07 0.537512E-07 0.215021E-05 + Pulay + GGA : 0.204166E+00 0.203679E+00 -0.248824E+00 + Van der Waals : 0.281009E-03 0.498189E-03 0.279486E-02 + ---------------------------------------------------------------- + Total forces( 503) : 0.144457E-04 0.542732E-03 -0.300291E-02 + atom # 504 + Hellmann-Feynman : 0.175236E-03 0.863690E-01 -0.248290E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128958E-05 0.112552E-02 -0.132847E-01 + Hartree pot. SCF incomplete : 0.504038E-07 -0.271489E-06 0.683390E-06 + Pulay + GGA : -0.142343E-03 -0.903071E-01 0.253550E+01 + Van der Waals : -0.326877E-04 0.398764E-02 -0.422750E-01 + ---------------------------------------------------------------- + Total forces( 504) : -0.103384E-05 0.117484E-02 -0.295628E-02 + atom # 505 + Hellmann-Feynman : -0.773816E-03 0.887244E-03 -0.666619E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.511470E-05 0.535579E-04 0.977136E-02 + Hartree pot. SCF incomplete : 0.167139E-06 0.989758E-07 -0.191963E-04 + Pulay + GGA : 0.768154E-03 -0.900186E-03 0.681315E+01 + Van der Waals : 0.630581E-05 0.787951E-05 -0.952679E-01 + ---------------------------------------------------------------- + Total forces( 505) : -0.430441E-05 0.485936E-04 0.614444E-01 + atom # 506 + Hellmann-Feynman : -0.373449E-03 -0.179074E-03 0.990478E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217609E-04 0.224183E-04 -0.529149E+00 + Hartree pot. SCF incomplete : -0.277792E-07 -0.166550E-07 -0.142714E-05 + Pulay + GGA : 0.351401E-03 0.216358E-03 -0.936683E+01 + Van der Waals : 0.315476E-06 -0.314892E-07 -0.139985E-01 + ---------------------------------------------------------------- + Total forces( 506) : 0.115289E-08 0.596546E-04 -0.519636E-02 + atom # 507 + Hellmann-Feynman : -0.293180E-04 -0.624101E-04 0.140474E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641858E-05 -0.384898E-04 -0.429121E-01 + Hartree pot. SCF incomplete : 0.481933E-07 0.281316E-07 -0.241488E-04 + Pulay + GGA : 0.273782E-04 0.104757E-03 -0.136476E+01 + Van der Waals : -0.716914E-07 -0.181372E-05 -0.284778E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.445527E-05 0.207144E-05 -0.314406E-01 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 94.205 s, Wall clock time: 94.180 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116981866E+08 eV + | Total energy corrected : -0.228525117029861E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525117077855E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.227091548162834E-06 -0.383091553056466E-04 0.355389745159633E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 -0.462710034842929E-05 0.225696935714054E-03 0.202527042075809E-04 + | 7 -0.488655642997005E-06 0.684283735402273E-05 0.649735192584521E-03 + | 8 0.768081320772539E-04 0.543341711364720E-04 0.672093140083396E-03 + | 9 0.109264617397090E-05 0.686706481676998E-03 -0.488636240155630E-02 + | 10 -0.110956132975870E-05 0.138430646441163E-04 -0.139375043040105E-02 + | 11 0.356760422839561E-03 0.223124236851786E-03 -0.298428857371074E-02 + | 12 -0.232792268761012E-05 0.816517602263577E-02 -0.824819261261561E-02 + | 13 -0.434913471832571E-06 0.142663336905783E-04 -0.541013016029962E-02 + | 14 -0.100456123709664E-02 -0.559809057481855E-03 -0.297534668949861E-02 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 0.269094890843751E-04 0.201892623991661E-04 0.273912021640859E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.135010136782633E-03 0.381455882797230E-03 0.238137405350285E-03 + | 21 -0.634639764130091E-04 -0.237703048997921E-04 0.582010215295459E-03 + | 22 -0.539495419805140E-06 0.114550446062678E-03 0.503299797280678E-03 + | 23 0.537178803163176E-04 0.908833484457426E-03 -0.170942133369151E-02 + | 24 -0.234542613501418E-03 0.510894500027791E-03 -0.757062819148683E-03 + | 25 -0.485580364661166E-06 0.124563221548921E-02 -0.209355485329976E-02 + | 26 0.861144730300607E-03 -0.112440051843062E-02 -0.130716242118181E-02 + | 27 0.457363600526012E-03 -0.254265668744292E-03 -0.302280839325886E-02 + | 28 -0.161973048118153E-05 -0.134098288972928E-02 -0.178316808278702E-02 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 -0.118695559883636E-04 0.258566585127550E-04 0.190889567752247E-03 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.282342318435867E-03 0.118226272121478E-03 0.706671121554154E-03 + | 35 0.186893906972278E-04 0.645862183783527E-04 0.578090151820545E-03 + | 36 -0.661834443020679E-04 0.119054492781941E-03 0.693368522164787E-03 + | 37 -0.318028116276066E-03 0.444302108835261E-03 0.333700163469963E-03 + | 38 -0.154647012381598E-03 0.373772046657452E-03 0.504356307522536E-03 + | 39 -0.130185569778835E-03 0.943549529756071E-03 -0.308171454425365E-03 + | 40 0.616349008901947E-03 -0.117686356074113E-03 0.199117751559486E-03 + | 41 0.234515022664067E-03 0.431777851544593E-03 -0.485549546596107E-03 + | 42 0.378233909976083E-03 -0.790348870758318E-04 -0.423871714495173E-03 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 0.149338868958912E-04 -0.179587845929891E-04 0.187061603309875E-03 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 -0.422714666595395E-04 -0.281565322578753E-03 0.706559054368881E-03 + | 49 0.288118856141037E-04 0.217179516804219E-04 0.503738630736554E-03 + | 50 -0.112437293738620E-03 -0.570442345045563E-04 0.626445638194649E-03 + | 51 0.218145872009545E-03 -0.471416660026198E-03 0.330211778986988E-03 + | 52 -0.207001613762025E-03 -0.113370116895987E-03 0.121864491708636E-02 + | 53 -0.200382868259942E-03 -0.100098707834278E-03 0.250484320101028E-03 + | 54 0.190514040270745E-03 0.619534579851426E-03 0.202321310381872E-03 + | 55 -0.342568500674110E-03 -0.182506390871584E-03 0.118300590789561E-02 + | 56 0.152419436605327E-04 0.212427227083394E-04 0.667479031589551E-03 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 0.271743985405603E-04 0.158905631567383E-04 0.279590411445803E-03 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 0.257852284856972E-03 -0.286619093849733E-03 0.238778791662321E-03 + | 63 0.514380895217285E-04 0.101275164607679E-05 0.577997255010474E-03 + | 64 0.642412984930447E-04 -0.974098638802686E-04 0.699385873601747E-03 + | 65 0.815287877121979E-03 -0.395191563657905E-03 -0.172085629652089E-02 + | 66 0.243545523809320E-03 -0.296987383419425E-03 0.507552508707270E-03 + | 67 0.751518773637368E-03 -0.562922955934779E-03 -0.305351021434187E-03 + | 68 -0.541408950425545E-03 0.134174937177413E-02 -0.129980124749194E-02 + | 69 0.472317443179403E-03 0.246926186962799E-05 -0.483430239643889E-03 + | 70 0.119681723258653E-03 0.383149028300141E-03 -0.407398918328012E-03 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 -0.359333816632043E-04 0.234478407731125E-04 0.354562071715402E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 0.184917679563655E-03 -0.997584346995322E-04 0.224726132874325E-04 + | 77 -0.614703126342473E-04 -0.433991791795445E-04 0.584727951540415E-03 + | 78 0.889357728986424E-04 -0.465087241030665E-04 0.504344806528674E-03 + | 79 0.586661774036552E-03 -0.316992603856493E-03 -0.488983735179718E-02 + | 80 0.319957211624748E-03 -0.436032716634078E-03 -0.762555615277573E-03 + | 81 0.108156866569552E-02 -0.605107562842493E-03 -0.210112946370438E-02 + | 82 0.709547370082271E-02 -0.407939403139816E-02 -0.827071127989729E-02 + | 83 -0.153899490558724E-04 0.543344729376497E-03 -0.300230685415667E-02 + | 84 -0.117817935575980E-02 0.703422606409346E-03 -0.175914190600160E-02 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 -0.136186897186482E-04 -0.520766970792297E-05 0.254116815504015E-03 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 0.365110459059265E-03 0.219190223431637E-03 0.254148055191757E-03 + | 91 0.575596423354841E-05 0.757649097870132E-04 0.582882433255119E-03 + | 92 0.207305826141572E-03 0.110361808187194E-03 0.677451587322086E-03 + | 93 -0.185531183131660E-04 0.430830320937917E-05 -0.253045991511111E-02 + | 94 0.549641555450157E-03 -0.425904616902746E-04 -0.754526048399968E-03 + | 95 0.506246940105226E-03 -0.740497647237147E-04 -0.542946652045223E-03 + | 96 0.171193510068984E-02 0.993242484041549E-03 -0.506953005870746E-02 + | 97 -0.465456813770661E-03 -0.234657884056899E-03 -0.301882127704585E-02 + | 98 -0.102311638613830E-03 -0.593622468372716E-03 -0.256649454483826E-02 + | 99 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 100 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 101 -0.267326466235980E-04 0.194809491489174E-04 0.274940849563563E-03 + | 102 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 103 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 104 0.133818340688524E-03 0.385273396264879E-03 0.238306258480144E-03 + | 105 0.627835443444709E-04 -0.237015585619531E-04 0.582460852838177E-03 + | 106 0.190690255230409E-03 0.139860797955076E-03 0.673732896907232E-03 + | 107 -0.543817053474755E-04 0.909429569577474E-03 -0.171421314709643E-02 + | 108 0.231425724128473E-03 0.512085297803747E-03 -0.755815494110801E-03 + | 109 0.179948733528060E-03 0.487820328246216E-03 -0.544144327307965E-03 + | 110 -0.864468766370214E-03 -0.112308432434696E-02 -0.130940388535143E-02 + | 111 -0.461336396816661E-03 -0.255167177460864E-03 -0.302343240451238E-02 + | 112 -0.592287677674431E-03 0.236545184996263E-03 -0.255992585517182E-02 + | 113 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 114 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 115 -0.101219097365645E-05 -0.637134867445309E-04 0.274190828059461E-03 + | 116 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 117 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 118 0.443020619498576E-07 0.379438973773317E-03 0.268665189647257E-03 + | 119 -0.138376300136178E-05 0.306997411475131E-04 0.595491294239528E-03 + | 120 0.649814461753186E-04 0.118506854359453E-03 0.694380442524685E-03 + | 121 -0.495062237471597E-06 0.851746810440444E-03 -0.682541425320245E-03 + | 122 -0.119113502153195E-05 0.882361309052788E-03 -0.334751927770788E-03 + | 123 0.133886340326662E-03 0.944686156734545E-03 -0.309175691978947E-03 + | 124 -0.146548782183942E-05 -0.343069121662435E-03 -0.341895083770831E-03 + | 125 -0.255512050207582E-05 0.197366406221510E-04 -0.923997741729976E-03 + | 126 -0.379173899324759E-03 -0.786448124497377E-04 -0.422339417551652E-03 + | 127 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 128 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 129 0.397039587364458E-04 0.255704621588463E-04 0.244308054540252E-03 + | 130 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 131 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 132 0.152890356564224E-04 0.257900961221826E-04 0.899666372537635E-04 + | 133 -0.554645577441958E-04 -0.365353596132353E-04 0.511174532170197E-03 + | 134 -0.124559133189296E-05 0.108824450091017E-03 0.300075816653435E-03 + | 135 0.128702915738950E-03 0.912050526419042E-04 -0.106675482431390E-02 + | 136 -0.186363021849056E-03 0.318026231760113E-03 0.233282161767269E-04 + | 137 0.180811033368002E-05 0.415710773664839E-03 -0.953288085121589E-03 + | 138 0.754395974971647E-04 0.639678557844172E-04 0.192213908820666E-03 + | 139 -0.888729586836457E-04 0.372822190182518E-03 -0.263712116569553E-03 + | 140 -0.226643940395409E-05 0.226671978224998E-03 -0.101936310544769E-03 + | 141 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 142 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 143 -0.584102741333384E-04 0.368339024802396E-04 0.276825533644164E-03 + | 144 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 145 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 146 0.319095380776760E-03 -0.170003438948140E-03 0.276664506249368E-03 + | 147 -0.636782534014225E-04 -0.145959614350540E-04 0.515461468508375E-03 + | 148 0.831812930594989E-04 -0.349013395137675E-04 0.305004888835850E-03 + | 149 0.736554951137098E-03 -0.412282708849816E-03 -0.690912680640578E-03 + | 150 0.176409626780819E-03 -0.296083452529254E-03 0.289979492925548E-04 + | 151 0.350481872118951E-03 -0.180999829410028E-03 -0.951008313539742E-03 + | 152 -0.310451461664835E-03 0.194183928037274E-03 -0.344652017116768E-03 + | 153 0.273421606301279E-03 -0.244934840057113E-03 -0.265752574095790E-03 + | 154 0.182971857294495E-03 -0.997323778827223E-04 -0.101932425430081E-03 + | 155 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 156 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 157 0.219013058742794E-05 -0.289613953766824E-04 0.274335582957964E-03 + | 158 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 159 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 160 0.389411099608000E-03 -0.649362239443968E-04 0.243256619937628E-03 + | 161 0.153437735260457E-04 -0.924563388814906E-05 0.595277535786732E-03 + | 162 0.128267976180799E-03 0.505480383104573E-05 0.700347907156196E-03 + | 163 0.765391814466566E-03 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------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.878792178 Ha -912149.521591856 eV + C Energy : -707.034786298 Ha -19239.395424818 eV + Total XC Energy : -34227.913578476 Ha -931388.917016675 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.352404626 Ha -860678.469768272 eV + C Energy LDA : -1297.437685542 Ha -35305.075726075 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 10369.700 s 10380.839 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.614444E-01 eV/A. + Maximum force component is 0.614444E-01 eV/A. + Present geometry is not yet converged. + + Relaxation step number 11: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -2.53E-03 eV / -6.93E-04 eV = 3.6510 + | Harmonic / expected gain: -9.25E-04 eV / -6.93E-04 eV = 1.3344 + * True gain / number of atoms: -4.99E-06 eV + | Hessian eigenvalues (eV/A^2): 1.24E-01 ... 2.67E+02 + | Use Quasi-Newton step of length |H^-1 F| = 2.92E-02 A. + Finished advancing geometry + | Time : 0.634 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom 0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000167 1.46866896 10.37700881 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000637 1.46825684 16.58839553 Cu + atom -0.00000302 0.00004101 12.44902945 Cu + atom 1.27147651 0.73415767 14.51694544 Cu + atom -0.00000790 1.47062227 22.79831624 Cu + atom -0.00000772 0.00015757 18.65676832 Cu + atom 1.27193440 0.73458514 20.72883230 Cu + atom 0.00004972 1.47518174 28.99411918 Cu + atom -0.00000711 0.00035565 24.85645299 Cu + atom 1.27168678 0.73459179 26.91001903 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 Cu + atom -1.27153048 3.67066975 10.37741897 Cu + atom -1.27149820 2.20229949 6.22904360 Cu + atom -0.00000000 2.93639931 8.30539147 Cu + atom -1.27160660 3.67051524 16.58932565 Cu + atom -1.27154241 2.20247358 12.44939249 Cu + atom -0.00000491 2.93650143 14.51755383 Cu + atom -1.27121525 3.67315365 22.80193272 Cu + atom -1.27146020 2.20250570 18.65659133 Cu + atom -0.00000783 2.93753088 20.72831495 Cu + atom -1.26962524 3.67253532 29.01030094 Cu + atom -1.27155334 2.20643173 24.86499275 Cu + atom -0.00000326 2.93241484 26.93331333 Cu + atom -2.54299640 5.87279863 4.15269573 Cu + atom -1.27149820 5.13869880 2.07634787 Cu + atom -2.54270062 5.87283807 10.37765846 Cu + atom -2.54299640 4.40459897 6.22904360 Cu + atom -1.27149820 5.13869880 8.30539147 Cu + atom -2.54295153 5.87339059 16.59040848 Cu + atom -2.54299493 4.40460153 12.44967136 Cu + atom -1.27161888 5.13887820 14.51882880 Cu + atom -2.54295115 5.87215053 22.80719744 Cu + atom -2.54329180 4.40518321 18.65802940 Cu + atom -1.27187448 5.14004676 20.73048820 Cu + atom -2.54340283 5.87207410 29.00901474 Cu + atom -2.54256812 4.40258843 24.87789167 Cu + atom -1.27111275 5.13776271 26.93587146 Cu + atom -3.81449460 8.07509811 4.15269573 Cu + atom -2.54299640 7.34099828 2.07634787 Cu + atom -3.81432399 8.07535610 10.37765945 Cu + atom -3.81449460 6.60689846 6.22904360 Cu + atom -2.54299640 7.34099828 8.30539147 Cu + atom -3.81405453 8.07500814 16.59040609 Cu + atom -3.81458312 6.60689012 12.45004757 Cu + atom -2.54269269 7.34124256 14.51830382 Cu + atom -3.81529213 8.07591021 22.80719384 Cu + atom -3.81448151 6.60706590 18.66034875 Cu + atom -2.54294171 7.34125858 20.73445066 Cu + atom -3.81564658 8.07566146 29.00900284 Cu + atom -3.81547005 6.60669179 24.87501519 Cu + atom -2.54462409 7.34045017 26.93562291 Cu + atom -5.08599280 10.27739760 4.15269573 Cu + atom -3.81449460 9.54329777 2.07634787 Cu + atom -5.08587406 10.27730593 10.37741781 Cu + atom -5.08599280 8.80919794 6.22904360 Cu + atom -3.81449460 9.54329777 8.30539147 Cu + atom -5.08613006 10.27746541 16.58932100 Cu + atom -5.08602733 8.80926400 12.44967050 Cu + atom -3.81445812 9.54320920 14.51882638 Cu + atom -5.08380927 10.27676489 22.80191830 Cu + atom -5.08577344 8.80889219 18.65802319 Cu + atom -3.81371111 9.54264308 20.73048147 Cu + atom -5.08362451 10.27853291 29.01022755 Cu + atom -5.08783366 8.81110731 24.87788380 Cu + atom 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Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240614, Time : 230853.796 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5552 + | Number of centers in hartree multipole : 3555 + | Number of centers in electron density summation: 3056 + | Number of centers in basis integrals : 3193 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3056 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109916037 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 166011 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 69.654 + | Standard deviation of batch sizes: 21.557 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 37024.93 kbyte instead of 81561.99 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8189275 + | Numerical average free-atom electrostatic potential : -6.17406950 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031526849 + | Charge integration error : 0.0031526849 + | Normalization factor for density and gradient : 0.9999997849 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031526849 + | Charge integration error : 0.0031526849 + | Normalization factor for density and gradient : 0.9999997849 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2063 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7910477 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9625.155 s, elapsed 13079.012 s + | Time get_set_sparse_local_matrix_scalapack: 1.182812 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.073 s + Finished Gram-Schmidt orthonormalization + | Time : 9.541 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 78.009 s 78.013 s + | Boundary condition initialization : 2.736 s 2.720 s + | Integration : 39.510 s 38.844 s + | Grid partitioning : 9.618 s 9.616 s + | Preloading free-atom quantities on grid : 7.626 s 7.627 s + | Free-atom superposition energy : 0.549 s 0.548 s + | K.-S. eigenvector reorthonormalization : 9.565 s 9.574 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.421 s + | Time get_set_full_local_matrix_scalapack: 2.011143 s + Time summed over all CPUs for getting density from density matrix: real work 17959.334 s, elapsed 26132.421 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = 0.000000E+00 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.191 s 56.181 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240614, Time : 231108.004 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : -0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.672046E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148349E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.671275E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00663890 eV/Angstrom + | Dipole correction potential jump : -0.71031297 eV + Time summed over all CPUs for potential: real work 4257.530 s, elapsed 18152.352 s + | RMS charge density error from multipole expansion : 0.436628E-01 + | Average real-space part of the electrostatic potential : -0.24497530 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.058 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11682.864 s, elapsed 14338.810 s + | Time get_set_full_local_matrix_scalapack: 1.607744 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1185E-03, 0.2199E+02 + Finished singularity check of overlap matrix + | Time : 12.348 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time : 12.205 s + Finished transformation to standard eigenproblem + | Time : 6.819 s + Finished solving standard eigenproblem + | Time : 21.542 s + Finished back-transformation of eigenvectors + | Time : 3.075 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.07487801 eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.836445 -8948.09494 + 2 2.00000 -328.836438 -8948.09476 + 3 2.00000 -328.836353 -8948.09243 + 4 2.00000 -328.836317 -8948.09145 + 5 2.00000 -328.834216 -8948.03429 + 6 2.00000 -328.834182 -8948.03335 + 7 2.00000 -328.831781 -8947.96802 + 8 2.00000 -328.831687 -8947.96548 + 9 2.00000 -328.831674 -8947.96511 + 10 2.00000 -328.831475 -8947.95970 + 11 2.00000 -328.830203 -8947.92510 + 12 2.00000 -328.830112 -8947.92262 + 13 2.00000 -328.830045 -8947.92080 + 14 2.00000 -328.829932 -8947.91771 + 15 2.00000 -328.828164 -8947.86960 + 16 2.00000 -328.828056 -8947.86666 + 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25.06670 + 10072 0.00000 0.921528 25.07604 + 10073 0.00000 0.922576 25.10456 + 10074 0.00000 0.922991 25.11587 + 10075 0.00000 0.923108 25.11905 + 10076 0.00000 0.923268 25.12339 + 10077 0.00000 0.923268 25.12341 + 10078 0.00000 0.923321 25.12483 + 10079 0.00000 0.923324 25.12493 + 10080 0.00000 0.923559 25.13131 + 10081 0.00000 0.923854 25.13935 + 10082 0.00000 0.924246 25.15002 + 10083 0.00000 0.924745 25.16359 + 10084 0.00000 0.925293 25.17850 + 10085 0.00000 0.925340 25.17979 + 10086 0.00000 0.925833 25.19319 + 10087 0.00000 0.926423 25.20925 + 10088 0.00000 0.926826 25.22021 + 10089 0.00000 0.927047 25.22623 + 10090 0.00000 0.927322 25.23372 + 10091 0.00000 0.927377 25.23521 + 10092 0.00000 0.927417 25.23631 + 10093 0.00000 0.927999 25.25213 + 10094 0.00000 0.928076 25.25423 + 10095 0.00000 0.928479 25.26521 + 10096 0.00000 0.928572 25.26772 + 10097 0.00000 0.928959 25.27825 + 10098 0.00000 0.929246 25.28608 + 10099 0.00000 0.929388 25.28994 + 10100 0.00000 0.929961 25.30551 + 10101 0.00000 0.930078 25.30872 + 10102 0.00000 0.930409 25.31772 + 10103 0.00000 0.930429 25.31825 + 10104 0.00000 0.930684 25.32520 + 10105 0.00000 0.930865 25.33013 + 10106 0.00000 0.931574 25.34941 + 10107 0.00000 0.931654 25.35159 + 10108 0.00000 0.931691 25.35260 + 10109 0.00000 0.931983 25.36054 + 10110 0.00000 0.932004 25.36112 + 10111 0.00000 0.932155 25.36524 + 10112 0.00000 0.932303 25.36926 + 10113 0.00000 0.932521 25.37520 + 10114 0.00000 0.932575 25.37667 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.07533542 eV (relative to internal zero) + | Occupation number: 1.05157645 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.07261024 eV (relative to internal zero) + | Occupation number: 0.74842899 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00272518 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00351668 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.52942780 eV + | Potential vacuum level, "lower" slab surface: 0.18088517 eV + | Work function ("upper" slab surface) : 4.54545022 eV + | Work function ("lower" slab surface) : 5.25576319 eV + | VBM (reference: upper vacuum level) : 4.54590762 eV + | CBM (reference: upper vacuum level) : 4.54318244 eV + + Total energy components: + | Sum of eigenvalues : -488765.09114000 Ha -13299974.82518820 eV + | XC energy correction : -34230.00180892 Ha -931445.74065818 eV + | XC potential correction : 44480.58588542 Ha 1210378.32531357 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 1009.47985375 Ha 27469.34444528 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00031212 Ha -0.00849315 eV + | --------------------------- + | Total energy : -839809.51978277 Ha -22852379.74956940 eV + | Total energy, T -> 0 : -839809.52009489 Ha -22852379.75806255 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.52040701 Ha -22852379.76655569 eV + + Derived energy quantities: + | Kinetic energy : 852329.39038586 Ha 23193062.76244018 eV + | Electrostatic energy : -1657908.90835971 Ha -45113996.77135141 eV + | Energy correction for multipole + | error in Hartree potential : -0.08178652 Ha -2.22552453 eV + | Sum of eigenvalues per atom : -26232.69196290 eV + | Total energy (T->0) per atom : -45073.72733346 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72735021 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.301 s + | Time get_set_full_local_matrix_scalapack: 1.867020 s + Time summed over all CPUs for getting density from density matrix: real work 18197.500 s, elapsed 19968.851 s + Integration grid: deviation in total charge ( - N_e) = 1.273293E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1889E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 165.730 s 165.742 s + | Charge density update : 43.741 s 43.744 s + | Density mixing & preconditioning : 0.004 s 0.005 s + | Hartree multipole update : 0.088 s 0.087 s + | Hartree multipole summation : 35.626 s 35.628 s + | Integration : 28.112 s 28.113 s + | Solution of K.-S. eqns. : 58.082 s 58.089 s + | Total energy evaluation : 0.031 s 0.001 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.138 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240614, Time : 231353.798 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0025124566 + | Charge integration error : 0.0025124566 + | Normalization factor for density and gradient : 0.9999998286 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.296554E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148241E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.296342E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.02903949 eV/Angstrom + | Dipole correction potential jump : 3.10700787 eV + Time summed over all CPUs for potential: real work 4138.367 s, elapsed 4396.020 s + | RMS charge density error from multipole expansion : 0.435983E-01 + | Average real-space part of the electrostatic potential : -0.24517698 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11878.688 s, elapsed 12733.851 s + | Time get_set_full_local_matrix_scalapack: 1.946903 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.882 s + Finished solving standard eigenproblem + | Time : 21.540 s + Finished back-transformation of eigenvectors + | Time : 3.053 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.87700367 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.87813966 eV (relative to internal zero) + | Occupation number: 1.12763296 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.87401501 eV (relative to internal zero) + | Occupation number: 0.67254268 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00412465 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01054621 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488713.08448559 Ha -13298559.65211829 eV + | XC energy correction : -34229.82334911 Ha -931440.88451978 eV + | XC potential correction : 44480.35266180 Ha 1210371.97897582 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 954.18162998 Ha 25964.60321632 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018562 Ha -0.00505108 eV + | --------------------------- + | Total energy : -839812.86611594 Ha -22852470.80792779 eV + | Total energy, T -> 0 : -839812.86630156 Ha -22852470.81297887 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839812.86648718 Ha -22852470.81802996 eV + + Derived energy quantities: + | Kinetic energy : 852323.95995145 Ha 23192914.99280152 eV + | Electrostatic energy : -1657907.00271828 Ha -45113944.91620953 eV + | Energy correction for multipole + | error in Hartree potential : -0.08193448 Ha -2.22955072 eV + | Sum of eigenvalues per atom : -26229.90069451 eV + | Total energy (T->0) per atom : -45073.90692895 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.90693892 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.864749 s + Time summed over all CPUs for getting density from density matrix: real work 18200.014 s, elapsed 19948.182 s + Integration grid: deviation in total charge ( - N_e) = 1.437002E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1086E+01 + | Change of sum of eigenvalues : 0.1415E+04 eV + | Change of total energy : -0.9106E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.631 s 119.591 s + | Charge density update : 43.687 s 43.689 s + | Density mixing & preconditioning : 7.967 s 7.919 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.693 s 8.693 s + | Integration : 24.973 s 24.975 s + | Solution of K.-S. eqns. : 34.171 s 34.175 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240614, Time : 231553.440 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9960461784 + | Charge integration error : -0.0039538216 + | Normalization factor for density and gradient : 1.0000002697 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.375943E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148379E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.376189E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00512207 eV/Angstrom + | Dipole correction potential jump : 0.54802350 eV + Time summed over all CPUs for potential: real work 4138.273 s, elapsed 4393.762 s + | RMS charge density error from multipole expansion : 0.435905E-01 + | Average real-space part of the electrostatic potential : -0.24525544 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.775 s, elapsed 12759.390 s + | Time get_set_full_local_matrix_scalapack: 1.990235 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.892 s + Finished solving standard eigenproblem + | Time : 21.653 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92619280 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92627890 eV (relative to internal zero) + | Occupation number: 1.00971600 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92606363 eV (relative to internal zero) + | Occupation number: 0.98542616 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00021527 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00523547 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488678.11207253 Ha -13297608.00433970 eV + | XC energy correction : -34229.76122024 Ha -931439.19390711 eV + | XC potential correction : 44480.27147551 Ha 1210369.76978436 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 922.83498527 Ha 25111.61761417 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00033433 Ha -0.00909751 eV + | --------------------------- + | Total energy : -839809.25940502 Ha -22852372.66433015 eV + | Total energy, T -> 0 : -839809.25973934 Ha -22852372.67342766 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.26007367 Ha -22852372.68252517 eV + + Derived energy quantities: + | Kinetic energy : 852327.24337000 Ha 23193004.33916624 eV + | Electrostatic energy : -1657906.74155478 Ha -45113937.80958928 eV + | Energy correction for multipole + | error in Hartree potential : -0.08185944 Ha -2.22750861 eV + | Sum of eigenvalues per atom : -26228.02367720 eV + | Total energy (T->0) per atom : -45073.71335982 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71337776 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.830918 s + Time summed over all CPUs for getting density from density matrix: real work 18211.123 s, elapsed 19945.470 s + Integration grid: deviation in total charge ( - N_e) = 1.200533E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2448E+01 + | Change of sum of eigenvalues : 0.9516E+03 eV + | Change of total energy : 0.9814E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.848 s 119.810 s + | Charge density update : 43.662 s 43.664 s + | Density mixing & preconditioning : 7.968 s 7.921 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.689 s 8.689 s + | Integration : 25.023 s 25.025 s + | Solution of K.-S. eqns. : 34.366 s 34.370 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240614, Time : 231753.297 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9929107925 + | Charge integration error : -0.0070892075 + | Normalization factor for density and gradient : 1.0000004836 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.116417E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148542E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.116540E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00136147 eV/Angstrom + | Dipole correction potential jump : 0.14566755 eV + Time summed over all CPUs for potential: real work 4138.291 s, elapsed 4403.898 s + | RMS charge density error from multipole expansion : 0.435380E-01 + | Average real-space part of the electrostatic potential : -0.24528630 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.279 s, elapsed 12742.562 s + | Time get_set_full_local_matrix_scalapack: 1.975338 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.908 s + Finished solving standard eigenproblem + | Time : 21.689 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98311010 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98901624 eV (relative to internal zero) + | Occupation number: 1.59642528 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98069459 eV (relative to internal zero) + | Occupation number: 0.73264843 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00832165 eV between HOMO at k-point 1 and LUMO at k-point 1 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488690.40550527 Ha -13297942.52566495 eV + | XC energy correction : -34229.71817515 Ha -931438.02259065 eV + | XC potential correction : 44480.21516240 Ha 1210368.23742670 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 935.35694675 Ha 25452.35752280 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016476 Ha -0.00448323 eV + | --------------------------- + | Total energy : -839809.04414430 Ha -22852366.80678797 eV + | Total energy, T -> 0 : -839809.04430905 Ha -22852366.81127119 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.04447381 Ha -22852366.81575442 eV + + Derived energy quantities: + | Kinetic energy : 852327.37716784 Ha 23193007.97999055 eV + | Electrostatic energy : -1657906.70313699 Ha -45113936.76418786 eV + | Energy correction for multipole + | error in Hartree potential : -0.08186726 Ha -2.22772150 eV + | Sum of eigenvalues per atom : -26228.68348257 eV + | Total energy (T->0) per atom : -45073.70179738 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70180622 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.880470 s + Time summed over all CPUs for getting density from density matrix: real work 18211.008 s, elapsed 19966.411 s + Integration grid: deviation in total charge ( - N_e) = 1.382432E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1087E+01 + | Change of sum of eigenvalues : -0.3345E+03 eV + | Change of total energy : 0.5858E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.987 s 119.955 s + | Charge density update : 43.744 s 43.747 s + | Density mixing & preconditioning : 7.967 s 7.924 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 24.990 s 24.990 s + | Solution of K.-S. eqns. : 34.435 s 34.441 s + | Total energy evaluation : 0.009 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240614, Time : 231953.299 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9861491329 + | Charge integration error : -0.0138508671 + | Normalization factor for density and gradient : 1.0000009449 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.512698E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148823E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.512327E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00084659 eV/Angstrom + | Dipole correction potential jump : 0.09057920 eV + Time summed over all CPUs for potential: real work 4138.911 s, elapsed 4399.320 s + | RMS charge density error from multipole expansion : 0.434128E-01 + | Average real-space part of the electrostatic potential : -0.24546427 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.414 s, elapsed 12749.913 s + | Time get_set_full_local_matrix_scalapack: 1.959867 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.948 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.076 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98597305 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98758634 eV (relative to internal zero) + | Occupation number: 1.18047325 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97881450 eV (relative to internal zero) + | Occupation number: 0.31135992 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00877185 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00878491 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488696.68211743 Ha -13298113.32097156 eV + | XC energy correction : -34229.55706042 Ha -931433.63843568 eV + | XC potential correction : 44480.00446147 Ha 1210362.50396279 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 941.76772435 Ha 25626.80365704 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00028176 Ha -0.00766713 eV + | --------------------------- + | Total energy : -839808.95956504 Ha -22852364.50526928 eV + | Total energy, T -> 0 : -839808.95984680 Ha -22852364.51293641 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.96012856 Ha -22852364.52060355 eV + + Derived energy quantities: + | Kinetic energy : 852326.43308782 Ha 23192982.29026623 eV + | Electrostatic energy : -1657905.83559245 Ha -45113913.15709984 eV + | Energy correction for multipole + | error in Hartree potential : -0.08196069 Ha -2.23026390 eV + | Sum of eigenvalues per atom : -26229.02035695 eV + | Total energy (T->0) per atom : -45073.69726417 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69727930 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.858133 s + Time summed over all CPUs for getting density from density matrix: real work 18212.374 s, elapsed 19965.693 s + Integration grid: deviation in total charge ( - N_e) = 1.837179E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9401E+00 + | Change of sum of eigenvalues : -0.1708E+03 eV + | Change of total energy : 0.2302E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.886 s 119.853 s + | Charge density update : 43.741 s 43.744 s + | Density mixing & preconditioning : 7.965 s 7.923 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.723 s 8.723 s + | Integration : 25.004 s 25.006 s + | Solution of K.-S. eqns. : 34.311 s 34.316 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240614, Time : 232153.203 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9592447113 + | Charge integration error : -0.0407552887 + | Normalization factor for density and gradient : 1.0000027802 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.297201E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149540E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.297002E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00128262 eV/Angstrom + | Dipole correction potential jump : -0.13723043 eV + Time summed over all CPUs for potential: real work 4139.071 s, elapsed 4398.030 s + | RMS charge density error from multipole expansion : 0.430703E-01 + | Average real-space part of the electrostatic potential : -0.24600021 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.040 s, elapsed 12743.628 s + | Time get_set_full_local_matrix_scalapack: 1.974752 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.556 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95392789 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95470427 eV (relative to internal zero) + | Occupation number: 1.08742944 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94999111 eV (relative to internal zero) + | Occupation number: 0.57770198 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00471316 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01780868 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488674.93871820 Ha -13297521.65297494 eV + | XC energy correction : -34229.06735353 Ha -931420.31283338 eV + | XC potential correction : 44479.36384936 Ha 1210345.07202026 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 920.36641386 Ha 25044.44436839 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00012410 Ha -0.00337684 eV + | --------------------------- + | Total energy : -839808.76838154 Ha -22852359.30290153 eV + | Total energy, T -> 0 : -839808.76850564 Ha -22852359.30627837 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.76862973 Ha -22852359.30965522 eV + + Derived energy quantities: + | Kinetic energy : 852323.27111494 Ha 23192896.24860631 eV + | Electrostatic energy : -1657902.97214294 Ha -45113835.23867446 eV + | Energy correction for multipole + | error in Hartree potential : -0.08231587 Ha -2.23992876 eV + | Sum of eigenvalues per atom : -26227.85335892 eV + | Total energy (T->0) per atom : -45073.68699463 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68700129 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.297 s + | Time get_set_full_local_matrix_scalapack: 1.868219 s + Time summed over all CPUs for getting density from density matrix: real work 18219.270 s, elapsed 19987.632 s + Integration grid: deviation in total charge ( - N_e) = 1.764420E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8602E+00 + | Change of sum of eigenvalues : 0.5917E+03 eV + | Change of total energy : 0.5202E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.917 s 119.880 s + | Charge density update : 43.775 s 43.778 s + | Density mixing & preconditioning : 7.970 s 7.923 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.697 s 8.697 s + | Integration : 24.992 s 24.994 s + | Solution of K.-S. eqns. : 34.341 s 34.348 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240614, Time : 232353.135 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9822265400 + | Charge integration error : -0.0177734600 + | Normalization factor for density and gradient : 1.0000012125 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.185969E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149789E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.185773E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00185293 eV/Angstrom + | Dipole correction potential jump : 0.19824994 eV + Time summed over all CPUs for potential: real work 4138.375 s, elapsed 4393.457 s + | RMS charge density error from multipole expansion : 0.428713E-01 + | Average real-space part of the electrostatic potential : -0.24644747 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.129 s, elapsed 12738.180 s + | Time get_set_full_local_matrix_scalapack: 1.984784 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.939 s + Finished solving standard eigenproblem + | Time : 21.545 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.01918858 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.02372877 eV (relative to internal zero) + | Occupation number: 1.47917911 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.01451025 eV (relative to internal zero) + | Occupation number: 0.50821803 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00921852 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01535281 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488717.42376850 Ha -13298677.73001415 eV + | XC energy correction : -34228.66450303 Ha -931409.35071332 eV + | XC potential correction : 44478.83638227 Ha 1210330.71891041 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 963.00595196 Ha 26204.72523462 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015189 Ha -0.00413315 eV + | --------------------------- + | Total energy : -839808.73851032 Ha -22852358.49006432 eV + | Total energy, T -> 0 : -839808.73866221 Ha -22852358.49419747 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.73881410 Ha -22852358.49833061 eV + + Derived energy quantities: + | Kinetic energy : 852319.51237816 Ha 23192793.96817476 eV + | Electrostatic energy : -1657899.58638546 Ha -45113743.10752575 eV + | Energy correction for multipole + | error in Hartree potential : -0.08242220 Ha -2.24282224 eV + | Sum of eigenvalues per atom : -26230.13358977 eV + | Total energy (T->0) per atom : -45073.68539289 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68540105 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.879029 s + Time summed over all CPUs for getting density from density matrix: real work 18209.975 s, elapsed 19991.875 s + Integration grid: deviation in total charge ( - N_e) = 1.782610E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6158E+00 + | Change of sum of eigenvalues : -0.1156E+04 eV + | Change of total energy : 0.8128E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.861 s 119.823 s + | Charge density update : 43.786 s 43.788 s + | Density mixing & preconditioning : 7.970 s 7.922 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.689 s 8.690 s + | Integration : 24.981 s 24.982 s + | Solution of K.-S. eqns. : 34.293 s 34.299 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240614, Time : 232553.008 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9866965719 + | Charge integration error : -0.0133034281 + | Normalization factor for density and gradient : 1.0000009075 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.123059E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149867E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.123534E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00452076 eV/Angstrom + | Dipole correction potential jump : -0.48368789 eV + Time summed over all CPUs for potential: real work 4137.618 s, elapsed 4409.655 s + | RMS charge density error from multipole expansion : 0.427709E-01 + | Average real-space part of the electrostatic potential : -0.24665532 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.917 s, elapsed 12750.437 s + | Time get_set_full_local_matrix_scalapack: 1.951953 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.726 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95412605 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95945651 eV (relative to internal zero) + | Occupation number: 1.54905524 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95256655 eV (relative to internal zero) + | Occupation number: 0.82544519 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00688996 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488687.68571916 Ha -13297868.51651924 eV + | XC energy correction : -34228.47079514 Ha -931404.07965355 eV + | XC potential correction : 44478.58254407 Ha 1210323.81162159 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 933.37127026 Ha 25398.32451620 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013638 Ha -0.00371111 eV + | --------------------------- + | Total energy : -839808.69527300 Ha -22852357.31351686 eV + | Total energy, T -> 0 : -839808.69540938 Ha -22852357.31722797 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.69554576 Ha -22852357.32093907 eV + + Derived energy quantities: + | Kinetic energy : 852317.88625161 Ha 23192749.71901984 eV + | Electrostatic energy : -1657898.11072947 Ha -45113702.95288315 eV + | Energy correction for multipole + | error in Hartree potential : -0.08257946 Ha -2.24710137 eV + | Sum of eigenvalues per atom : -26228.53750793 eV + | Total energy (T->0) per atom : -45073.68307146 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68307878 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.875998 s + Time summed over all CPUs for getting density from density matrix: real work 18211.056 s, elapsed 20002.410 s + Integration grid: deviation in total charge ( - N_e) = 1.728040E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4435E+00 + | Change of sum of eigenvalues : 0.8092E+03 eV + | Change of total energy : 0.1177E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.105 s 120.069 s + | Charge density update : 43.800 s 43.803 s + | Density mixing & preconditioning : 7.973 s 7.927 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.741 s 8.742 s + | Integration : 25.005 s 25.006 s + | Solution of K.-S. eqns. : 34.440 s 34.445 s + | Total energy evaluation : 0.005 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240614, Time : 232753.129 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9982926835 + | Charge integration error : -0.0017073165 + | Normalization factor for density and gradient : 1.0000001165 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.618366E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149813E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.618268E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00031332 eV/Angstrom + | Dipole correction potential jump : 0.03352273 eV + Time summed over all CPUs for potential: real work 4138.004 s, elapsed 4400.995 s + | RMS charge density error from multipole expansion : 0.427178E-01 + | Average real-space part of the electrostatic potential : -0.24688616 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.099 s, elapsed 12749.574 s + | Time get_set_full_local_matrix_scalapack: 1.987491 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.957 s + Finished solving standard eigenproblem + | Time : 21.657 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97312550 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97511362 eV (relative to internal zero) + | Occupation number: 1.22141414 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95600074 eV (relative to internal zero) + | Occupation number: 0.01544356 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01911288 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02959246 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488690.33400068 Ha -13297940.57992584 eV + | XC energy correction : -34228.27971634 Ha -931398.88013483 eV + | XC potential correction : 44478.33210334 Ha 1210316.99678257 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 936.10358260 Ha 25472.67451783 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00009468 Ha -0.00257627 eV + | --------------------------- + | Total energy : -839808.67060410 Ha -22852356.64224214 eV + | Total energy, T -> 0 : -839808.67069878 Ha -22852356.64481841 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67079346 Ha -22852356.64739468 eV + + Derived energy quantities: + | Kinetic energy : 852315.75583479 Ha 23192691.74742849 eV + | Electrostatic energy : -1657896.14672255 Ha -45113649.50953580 eV + | Energy correction for multipole + | error in Hartree potential : -0.08257826 Ha -2.24706887 eV + | Sum of eigenvalues per atom : -26228.67964482 eV + | Total energy (T->0) per atom : -45073.68174520 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68175029 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.889161 s + Time summed over all CPUs for getting density from density matrix: real work 18209.080 s, elapsed 19969.519 s + Integration grid: deviation in total charge ( - N_e) = 1.746230E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3079E+00 + | Change of sum of eigenvalues : -0.7206E+02 eV + | Change of total energy : 0.6713E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.026 s 119.989 s + | Charge density update : 43.763 s 43.766 s + | Density mixing & preconditioning : 7.970 s 7.922 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.703 s 8.704 s + | Integration : 25.003 s 25.004 s + | Solution of K.-S. eqns. : 34.447 s 34.453 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240614, Time : 232953.173 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0032270490 + | Charge integration error : 0.0032270490 + | Normalization factor for density and gradient : 0.9999997799 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.365190E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149620E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.364668E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00319796 eV/Angstrom + | Dipole correction potential jump : -0.34215816 eV + Time summed over all CPUs for potential: real work 4137.840 s, elapsed 4396.120 s + | RMS charge density error from multipole expansion : 0.426797E-01 + | Average real-space part of the electrostatic potential : -0.24701579 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.447 s, elapsed 12748.145 s + | Time get_set_full_local_matrix_scalapack: 1.940363 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.944 s + Finished solving standard eigenproblem + | Time : 21.551 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97248746 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00986999 eV (relative to internal zero) + | Occupation number: 1.99999988 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97089500 eV (relative to internal zero) + | Occupation number: 0.82181739 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03897499 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488701.93431946 Ha -13298256.24066056 eV + | XC energy correction : -34228.17289544 Ha -931395.97339036 eV + | XC potential correction : 44478.19158787 Ha 1210313.17316220 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 947.76988398 Ha 25790.13073039 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016310 Ha -0.00443807 eV + | --------------------------- + | Total energy : -839808.63831608 Ha -22852355.76364020 eV + | Total energy, T -> 0 : -839808.63847917 Ha -22852355.76807828 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63864227 Ha -22852355.77251634 eV + + Derived energy quantities: + | Kinetic energy : 852314.21724606 Ha 23192649.88029898 eV + | Electrostatic energy : -1657894.68266669 Ha -45113609.67054882 eV + | Energy correction for multipole + | error in Hartree potential : -0.08254397 Ha -2.24613559 eV + | Sum of eigenvalues per atom : -26229.30224982 eV + | Total energy (T->0) per atom : -45073.68001593 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68002469 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.911670 s + Time summed over all CPUs for getting density from density matrix: real work 18214.761 s, elapsed 20002.718 s + Integration grid: deviation in total charge ( - N_e) = 1.746230E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2569E+00 + | Change of sum of eigenvalues : -0.3157E+03 eV + | Change of total energy : 0.8786E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.919 s 119.878 s + | Charge density update : 43.821 s 43.823 s + | Density mixing & preconditioning : 7.976 s 7.924 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.693 s 8.694 s + | Integration : 25.001 s 25.002 s + | Solution of K.-S. eqns. : 34.275 s 34.279 s + | Total energy evaluation : 0.005 s 0.016 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240614, Time : 233153.100 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0022121825 + | Charge integration error : 0.0022121825 + | Normalization factor for density and gradient : 0.9999998491 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.812339E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149527E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.812433E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00158692 eV/Angstrom + | Dipole correction potential jump : -0.16978815 eV + Time summed over all CPUs for potential: real work 4138.617 s, elapsed 4402.459 s + | RMS charge density error from multipole expansion : 0.426703E-01 + | Average real-space part of the electrostatic potential : -0.24705758 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.510 s, elapsed 12749.062 s + | Time get_set_full_local_matrix_scalapack: 1.967107 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.929 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97838731 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00184440 eV (relative to internal zero) + | Occupation number: 1.99909119 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97516966 eV (relative to internal zero) + | Occupation number: 0.64907763 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02667475 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02667707 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.03644164 Ha -13298313.44231549 eV + | XC energy correction : -34228.15355858 Ha -931395.44720766 eV + | XC potential correction : 44478.16597322 Ha 1210312.47615211 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 949.88223422 Ha 25847.61070520 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017182 Ha -0.00467556 eV + | --------------------------- + | Total energy : -839808.63436580 Ha -22852355.65614771 eV + | Total energy, T -> 0 : -839808.63453762 Ha -22852355.66082327 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63470945 Ha -22852355.66549883 eV + + Derived energy quantities: + | Kinetic energy : 852313.83084317 Ha 23192639.36574158 eV + | Electrostatic energy : -1657894.31165039 Ha -45113599.57468162 eV + | Energy correction for multipole + | error in Hartree potential : -0.08255005 Ha -2.24630117 eV + | Sum of eigenvalues per atom : -26229.41507360 eV + | Total energy (T->0) per atom : -45073.67980439 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67981361 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.837384 s + Time summed over all CPUs for getting density from density matrix: real work 18209.181 s, elapsed 19983.341 s + Integration grid: deviation in total charge ( - N_e) = 1.873559E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1404E+00 + | Change of sum of eigenvalues : -0.5720E+02 eV + | Change of total energy : 0.1075E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.850 s 119.814 s + | Charge density update : 43.733 s 43.736 s + | Density mixing & preconditioning : 7.971 s 7.926 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.707 s 8.707 s + | Integration : 25.003 s 25.005 s + | Solution of K.-S. eqns. : 34.294 s 34.298 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240614, Time : 233352.964 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0039562251 + | Charge integration error : 0.0039562251 + | Normalization factor for density and gradient : 0.9999997301 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.469214E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149276E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.468169E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00267673 eV/Angstrom + | Dipole correction potential jump : -0.28639045 eV + Time summed over all CPUs for potential: real work 4138.578 s, elapsed 4405.143 s + | RMS charge density error from multipole expansion : 0.426336E-01 + | Average real-space part of the electrostatic potential : -0.24720268 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.767 s, elapsed 12736.985 s + | Time get_set_full_local_matrix_scalapack: 1.976407 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.994 s + Finished solving standard eigenproblem + | Time : 21.559 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97336086 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00025085 eV (relative to internal zero) + | Occupation number: 1.99985694 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97234209 eV (relative to internal zero) + | Occupation number: 0.88544024 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02790876 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488703.73096324 Ha -13298305.12982540 eV + | XC energy correction : -34228.06680137 Ha -931393.08642375 eV + | XC potential correction : 44478.05146779 Ha 1210309.36030072 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 949.60704520 Ha 25840.12243095 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016119 Ha -0.00438626 eV + | --------------------------- + | Total energy : -839808.63182464 Ha -22852355.58699935 eV + | Total energy, T -> 0 : -839808.63198584 Ha -22852355.59138561 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63214703 Ha -22852355.59577187 eV + + Derived energy quantities: + | Kinetic energy : 852312.45192374 Ha 23192601.84343475 eV + | Electrostatic energy : -1657893.01694702 Ha -45113564.34401035 eV + | Energy correction for multipole + | error in Hartree potential : -0.08259511 Ha -2.24752719 eV + | Sum of eigenvalues per atom : -26229.39867816 eV + | Total energy (T->0) per atom : -45073.67966743 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67967608 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.270 s + | Time get_set_full_local_matrix_scalapack: 1.907898 s + Time summed over all CPUs for getting density from density matrix: real work 18210.579 s, elapsed 20007.158 s + Integration grid: deviation in total charge ( - N_e) = 2.037268E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1318E+00 + | Change of sum of eigenvalues : 0.8312E+01 eV + | Change of total energy : 0.6915E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.001 s 119.966 s + | Charge density update : 43.828 s 43.830 s + | Density mixing & preconditioning : 7.964 s 7.918 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.734 s 8.735 s + | Integration : 24.979 s 24.980 s + | Solution of K.-S. eqns. : 34.356 s 34.361 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240614, Time : 233552.985 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0066273854 + | Charge integration error : 0.0066273854 + | Normalization factor for density and gradient : 0.9999995479 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.762058E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148949E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.762156E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00066527 eV/Angstrom + | Dipole correction potential jump : -0.07117931 eV + Time summed over all CPUs for potential: real work 4137.881 s, elapsed 4403.059 s + | RMS charge density error from multipole expansion : 0.426012E-01 + | Average real-space part of the electrostatic potential : -0.24740016 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.172 s, elapsed 12748.051 s + | Time get_set_full_local_matrix_scalapack: 1.983436 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.654 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98319584 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98533910 eV (relative to internal zero) + | Occupation number: 1.23818869 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96915083 eV (relative to internal zero) + | Occupation number: 0.04700390 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01618828 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01799582 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.66452997 Ha -13298276.11069944 eV + | XC energy correction : -34227.95169392 Ha -931389.95419055 eV + | XC potential correction : 44477.89965860 Ha 1210305.22936260 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 948.57507865 Ha 25812.04119236 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008004 Ha -0.00217805 eV + | --------------------------- + | Total energy : -839808.63405965 Ha -22852355.64781690 eV + | Total energy, T -> 0 : -839808.63413969 Ha -22852355.64999496 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63421973 Ha -22852355.65217301 eV + + Derived energy quantities: + | Kinetic energy : 852310.61671368 Ha 23192551.90482800 eV + | Electrostatic energy : -1657891.29907941 Ha -45113517.59845434 eV + | Energy correction for multipole + | error in Hartree potential : -0.08263965 Ha -2.24873923 eV + | Sum of eigenvalues per atom : -26229.34144122 eV + | Total energy (T->0) per atom : -45073.67978303 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67978732 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.269 s + | Time get_set_full_local_matrix_scalapack: 1.919148 s + Time summed over all CPUs for getting density from density matrix: real work 18211.976 s, elapsed 20021.502 s + Integration grid: deviation in total charge ( - N_e) = 2.037268E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1149E+00 + | Change of sum of eigenvalues : 0.2902E+02 eV + | Change of total energy : -0.6082E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.164 s 120.124 s + | Charge density update : 43.869 s 43.872 s + | Density mixing & preconditioning : 7.978 s 7.927 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.731 s 8.732 s + | Integration : 25.000 s 25.001 s + | Solution of K.-S. eqns. : 34.445 s 34.451 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240614, Time : 233753.160 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0101410905 + | Charge integration error : 0.0101410905 + | Normalization factor for density and gradient : 0.9999993082 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.262603E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148616E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.262844E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00316929 eV/Angstrom + | Dipole correction potential jump : -0.33909072 eV + Time summed over all CPUs for potential: real work 4137.805 s, elapsed 4403.796 s + | RMS charge density error from multipole expansion : 0.425885E-01 + | Average real-space part of the electrostatic potential : -0.24750394 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.118 s, elapsed 12734.434 s + | Time get_set_full_local_matrix_scalapack: 1.975539 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.810 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97789754 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.97828716 eV (relative to internal zero) + | Occupation number: 1.04394149 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97531406 eV (relative to internal zero) + | Occupation number: 0.71484282 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00297310 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00727597 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.76458929 Ha -13298414.89037455 eV + | XC energy correction : -34227.89584684 Ha -931388.43451431 eV + | XC potential correction : 44477.82567625 Ha 1210303.21620052 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 953.69350088 Ha 25951.32054755 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015847 Ha -0.00431224 eV + | --------------------------- + | Total energy : -839808.63383201 Ha -22852355.64162265 eV + | Total energy, T -> 0 : -839808.63399049 Ha -22852355.64593489 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63414896 Ha -22852355.65024713 eV + + Derived energy quantities: + | Kinetic energy : 852309.37809733 Ha 23192518.20036236 eV + | Electrostatic energy : -1657890.11608251 Ha -45113485.40747071 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261916 Ha -2.24818186 eV + | Sum of eigenvalues per atom : -26229.61516839 eV + | Total energy (T->0) per atom : -45073.67977502 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67978352 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.262 s + | Time get_set_full_local_matrix_scalapack: 1.864461 s + Time summed over all CPUs for getting density from density matrix: real work 18211.425 s, elapsed 19972.268 s + Integration grid: deviation in total charge ( - N_e) = 2.128218E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1295E+00 + | Change of sum of eigenvalues : -0.1388E+03 eV + | Change of total energy : 0.6194E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.129 s 120.090 s + | Charge density update : 43.709 s 43.711 s + | Density mixing & preconditioning : 7.993 s 7.946 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.708 s 8.709 s + | Integration : 24.974 s 24.975 s + | Solution of K.-S. eqns. : 34.603 s 34.608 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240614, Time : 233953.298 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0156521546 + | Charge integration error : 0.0156521546 + | Normalization factor for density and gradient : 0.9999989323 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.757202E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148137E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.757241E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00264315 eV/Angstrom + | Dipole correction potential jump : -0.28279750 eV + Time summed over all CPUs for potential: real work 4137.646 s, elapsed 4401.839 s + | RMS charge density error from multipole expansion : 0.425742E-01 + | Average real-space part of the electrostatic potential : -0.24768891 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.048 s, elapsed 12745.529 s + | Time get_set_full_local_matrix_scalapack: 1.978891 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.934 s + Finished solving standard eigenproblem + | Time : 21.602 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97813851 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01478924 eV (relative to internal zero) + | Occupation number: 1.99999978 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97726255 eV (relative to internal zero) + | Occupation number: 0.90141062 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03752669 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03753429 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.65636608 Ha -13298439.15685569 eV + | XC energy correction : -34227.80538042 Ha -931385.97279780 eV + | XC potential correction : 44477.70578019 Ha 1210299.95366268 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 954.61977761 Ha 25976.52581994 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016364 Ha -0.00445283 eV + | --------------------------- + | Total energy : -839808.62876171 Ha -22852355.50365274 eV + | Total energy, T -> 0 : -839808.62892535 Ha -22852355.50810557 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62908899 Ha -22852355.51255840 eV + + Derived energy quantities: + | Kinetic energy : 852307.43469658 Ha 23192465.31773717 eV + | Electrostatic energy : -1657888.25807787 Ha -45113434.84859210 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261372 Ha -2.24803373 eV + | Sum of eigenvalues per atom : -26229.66303127 eV + | Total energy (T->0) per atom : -45073.67950317 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67951195 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.886905 s + Time summed over all CPUs for getting density from density matrix: real work 18218.902 s, elapsed 19982.502 s + Integration grid: deviation in total charge ( - N_e) = 2.291927E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1230E+00 + | Change of sum of eigenvalues : -0.2427E+02 eV + | Change of total energy : 0.1380E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.961 s 119.928 s + | Charge density update : 43.771 s 43.774 s + | Density mixing & preconditioning : 7.970 s 7.926 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 24.996 s 24.997 s + | Solution of K.-S. eqns. : 34.373 s 34.378 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240614, Time : 234153.274 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0103799838 + | Charge integration error : 0.0103799838 + | Normalization factor for density and gradient : 0.9999992919 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.487264E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147874E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.487373E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00081499 eV/Angstrom + | Dipole correction potential jump : -0.08719826 eV + Time summed over all CPUs for potential: real work 4137.626 s, elapsed 4403.757 s + | RMS charge density error from multipole expansion : 0.425701E-01 + | Average real-space part of the electrostatic potential : -0.24779034 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.163 s, elapsed 12741.702 s + | Time get_set_full_local_matrix_scalapack: 1.931866 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.974 s + Finished solving standard eigenproblem + | Time : 21.589 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98705040 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98813260 eV (relative to internal zero) + | Occupation number: 1.12163871 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97688284 eV (relative to internal zero) + | Occupation number: 0.15045965 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01124976 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01146761 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.60969227 Ha -13298465.09818124 eV + | XC energy correction : -34227.77380672 Ha -931385.11363371 eV + | XC potential correction : 44477.66345998 Ha 1210298.80207104 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 955.58478836 Ha 26002.78509847 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00011734 Ha -0.00319309 eV + | --------------------------- + | Total energy : -839808.62782367 Ha -22852355.47812731 eV + | Total energy, T -> 0 : -839808.62794102 Ha -22852355.48132041 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62805836 Ha -22852355.48451350 eV + + Derived energy quantities: + | Kinetic energy : 852306.56266801 Ha 23192441.58863262 eV + | Electrostatic energy : -1657887.41668496 Ha -45113411.95312623 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261671 Ha -2.24811518 eV + | Sum of eigenvalues per atom : -26229.71419760 eV + | Total energy (T->0) per atom : -45073.67945034 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67945663 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.974606 s + Time summed over all CPUs for getting density from density matrix: real work 18222.936 s, elapsed 20012.830 s + Integration grid: deviation in total charge ( - N_e) = 2.255547E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9649E-01 + | Change of sum of eigenvalues : -0.2594E+02 eV + | Change of total energy : 0.2553E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.043 s 120.007 s + | Charge density update : 43.912 s 43.914 s + | Density mixing & preconditioning : 7.966 s 7.922 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.709 s 8.710 s + | Integration : 24.988 s 24.989 s + | Solution of K.-S. eqns. : 34.325 s 34.331 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240614, Time : 234353.330 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0161939225 + | Charge integration error : 0.0161939225 + | Normalization factor for density and gradient : 0.9999988953 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.107849E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147514E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.105881E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00219662 eV/Angstrom + | Dipole correction potential jump : -0.23502149 eV + Time summed over all CPUs for potential: real work 4138.467 s, elapsed 4402.170 s + | RMS charge density error from multipole expansion : 0.425685E-01 + | Average real-space part of the electrostatic potential : -0.24790798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.153 s, elapsed 12739.146 s + | Time get_set_full_local_matrix_scalapack: 1.934250 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.984 s + Finished solving standard eigenproblem + | Time : 21.570 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97679242 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00957580 eV (relative to internal zero) + | Occupation number: 1.99999645 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97428286 eV (relative to internal zero) + | Occupation number: 0.72265999 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03529294 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03529470 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.99172103 Ha -13298421.07094372 eV + | XC energy correction : -34227.76054398 Ha -931384.75273609 eV + | XC potential correction : 44477.64444254 Ha 1210298.28458017 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 953.97487548 Ha 25958.97713993 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017057 Ha -0.00464150 eV + | --------------------------- + | Total energy : -839808.62552001 Ha -22852355.41544159 eV + | Total energy, T -> 0 : -839808.62569059 Ha -22852355.42008309 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62586116 Ha -22852355.42472460 eV + + Derived energy quantities: + | Kinetic energy : 852305.71848935 Ha 23192418.61736236 eV + | Electrostatic energy : -1657886.58346538 Ha -45113389.28006787 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261007 Ha -2.24793435 eV + | Sum of eigenvalues per atom : -26229.62735886 eV + | Total energy (T->0) per atom : -45073.67932955 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67933871 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.883628 s + Time summed over all CPUs for getting density from density matrix: real work 18217.869 s, elapsed 19972.843 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8755E-01 + | Change of sum of eigenvalues : 0.4403E+02 eV + | Change of total energy : 0.6269E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.935 s 119.905 s + | Charge density update : 43.781 s 43.782 s + | Density mixing & preconditioning : 7.972 s 7.927 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.706 s 8.706 s + | Integration : 24.996 s 24.998 s + | Solution of K.-S. eqns. : 34.334 s 34.340 s + | Total energy evaluation : 0.010 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240614, Time : 234553.291 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0098639002 + | Charge integration error : 0.0098639002 + | Normalization factor for density and gradient : 0.9999993271 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.332087E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147402E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.331579E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00226622 eV/Angstrom + | Dipole correction potential jump : -0.24246890 eV + Time summed over all CPUs for potential: real work 4139.021 s, elapsed 4405.825 s + | RMS charge density error from multipole expansion : 0.425739E-01 + | Average real-space part of the electrostatic potential : -0.24803098 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.399 s, elapsed 12746.378 s + | Time get_set_full_local_matrix_scalapack: 1.926380 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.959 s + Finished solving standard eigenproblem + | Time : 21.584 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97683635 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01298800 eV (relative to internal zero) + | Occupation number: 1.99999968 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97436006 eV (relative to internal zero) + | Occupation number: 0.72618844 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03862794 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.64703470 Ha -13298411.69155148 eV + | XC energy correction : -34227.77716956 Ha -931385.20514133 eV + | XC potential correction : 44477.66423131 Ha 1210298.82305996 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 953.62624873 Ha 25949.49052338 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017012 Ha -0.00462927 eV + | --------------------------- + | Total energy : -839808.62629725 Ha -22852355.43659134 eV + | Total energy, T -> 0 : -839808.62646737 Ha -22852355.44122061 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62663750 Ha -22852355.44584989 eV + + Derived energy quantities: + | Kinetic energy : 852305.79181778 Ha 23192420.61273070 eV + | Electrostatic energy : -1657886.64094547 Ha -45113390.84418071 eV + | Energy correction for multipole + | error in Hartree potential : -0.08262419 Ha -2.24831858 eV + | Sum of eigenvalues per atom : -26229.60885908 eV + | Total energy (T->0) per atom : -45073.67937124 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67938037 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.296 s + | Time get_set_full_local_matrix_scalapack: 1.871853 s + Time summed over all CPUs for getting density from density matrix: real work 18218.663 s, elapsed 19956.885 s + Integration grid: deviation in total charge ( - N_e) = 2.328306E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7039E-01 + | Change of sum of eigenvalues : 0.9379E+01 eV + | Change of total energy : -0.2115E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.885 s 119.853 s + | Charge density update : 43.724 s 43.726 s + | Density mixing & preconditioning : 7.975 s 7.929 s + | Hartree multipole update : 0.097 s 0.097 s + | Hartree multipole summation : 8.727 s 8.728 s + | Integration : 25.000 s 25.002 s + | Solution of K.-S. eqns. : 34.307 s 34.315 s + | Total energy evaluation : 0.007 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240614, Time : 234753.193 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0015294801 + | Charge integration error : 0.0015294801 + | Normalization factor for density and gradient : 0.9999998957 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.747525E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.147569E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.746172E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00205845 eV/Angstrom + | Dipole correction potential jump : -0.22023893 eV + Time summed over all CPUs for potential: real work 4137.617 s, elapsed 4403.305 s + | RMS charge density error from multipole expansion : 0.425835E-01 + | Average real-space part of the electrostatic potential : -0.24809483 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.053 s, elapsed 12747.300 s + | Time get_set_full_local_matrix_scalapack: 1.984978 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.997 s + Finished solving standard eigenproblem + | Time : 21.709 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97935287 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01074000 eV (relative to internal zero) + | Occupation number: 1.99999095 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97725699 eV (relative to internal zero) + | Occupation number: 0.76692313 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03348301 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.43779635 Ha -13298433.20927077 eV + | XC energy correction : -34227.82963810 Ha -931386.63288281 eV + | XC potential correction : 44477.73137992 Ha 1210300.65026677 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 954.40311639 Ha 25970.63016807 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016849 Ha -0.00458482 eV + | --------------------------- + | Total energy : -839808.62551116 Ha -22852355.41520061 eV + | Total energy, T -> 0 : -839808.62567965 Ha -22852355.41978543 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62584814 Ha -22852355.42437026 eV + + Derived energy quantities: + | Kinetic energy : 852306.82992411 Ha 23192448.86104103 eV + | Electrostatic energy : -1657887.62579717 Ha -45113417.64335883 eV + | Energy correction for multipole + | error in Hartree potential : -0.08264350 Ha -2.24884403 eV + | Sum of eigenvalues per atom : -26229.65130034 eV + | Total energy (T->0) per atom : -45073.67932897 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67933801 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.257 s + | Time get_set_full_local_matrix_scalapack: 1.935095 s + Time summed over all CPUs for getting density from density matrix: real work 18220.471 s, elapsed 20002.063 s + Integration grid: deviation in total charge ( - N_e) = 2.291927E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7350E-01 + | Change of sum of eigenvalues : -0.2152E+02 eV + | Change of total energy : 0.2139E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.181 s 120.145 s + | Charge density update : 43.834 s 43.836 s + | Density mixing & preconditioning : 7.971 s 7.925 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.707 s 8.708 s + | Integration : 24.999 s 25.000 s + | Solution of K.-S. eqns. : 34.530 s 34.534 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240614, Time : 234953.388 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9976285885 + | Charge integration error : -0.0023714115 + | Normalization factor for density and gradient : 1.0000001618 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.379325E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147855E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.379223E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00112533 eV/Angstrom + | Dipole correction potential jump : -0.12040228 eV + Time summed over all CPUs for potential: real work 4138.500 s, elapsed 4400.438 s + | RMS charge density error from multipole expansion : 0.425965E-01 + | Average real-space part of the electrostatic potential : -0.24815213 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.896 s, elapsed 12736.229 s + | Time get_set_full_local_matrix_scalapack: 1.921172 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.974 s + Finished solving standard eigenproblem + | Time : 21.726 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97895613 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00427630 eV (relative to internal zero) + | Occupation number: 1.99965747 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97542707 eV (relative to internal zero) + | Occupation number: 0.61771985 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02884923 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.17499041 Ha -13298371.63518845 eV + | XC energy correction : -34227.88458331 Ha -931388.12801809 eV + | XC potential correction : 44477.80192861 Ha 1210302.56999415 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 952.12677146 Ha 25908.68767102 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017368 Ha -0.00472617 eV + | --------------------------- + | Total energy : -839808.62344668 Ha -22852355.35902324 eV + | Total energy, T -> 0 : -839808.62362036 Ha -22852355.36374941 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62379404 Ha -22852355.36847558 eV + + Derived energy quantities: + | Kinetic energy : 852308.17068832 Ha 23192485.34509140 eV + | Electrostatic energy : -1657888.90955168 Ha -45113452.57609654 eV + | Energy correction for multipole + | error in Hartree potential : -0.08268933 Ha -2.25009104 eV + | Sum of eigenvalues per atom : -26229.52985244 eV + | Total energy (T->0) per atom : -45073.67921844 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67922776 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.352 s + | Time get_set_full_local_matrix_scalapack: 1.825423 s + Time summed over all CPUs for getting density from density matrix: real work 18223.923 s, elapsed 20010.836 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6253E-01 + | Change of sum of eigenvalues : 0.6157E+02 eV + | Change of total energy : 0.5618E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.080 s 120.042 s + | Charge density update : 43.835 s 43.838 s + | Density mixing & preconditioning : 7.968 s 7.922 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.702 s 8.703 s + | Integration : 24.977 s 24.978 s + | Solution of K.-S. eqns. : 34.456 s 34.461 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240614, Time : 235153.476 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9963060630 + | Charge integration error : -0.0036939370 + | Normalization factor for density and gradient : 1.0000002520 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.659372E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148080E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.659442E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00138171 eV/Angstrom + | Dipole correction potential jump : -0.14783240 eV + Time summed over all CPUs for potential: real work 4137.959 s, elapsed 4400.281 s + | RMS charge density error from multipole expansion : 0.426005E-01 + | Average real-space part of the electrostatic potential : -0.24815563 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.877 s, elapsed 12745.245 s + | Time get_set_full_local_matrix_scalapack: 1.977019 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.968 s + Finished solving standard eigenproblem + | Time : 21.661 s + Finished back-transformation of eigenvectors + | Time : 3.122 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97905965 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00198917 eV (relative to internal zero) + | Occupation number: 1.99881607 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97678338 eV (relative to internal zero) + | Occupation number: 0.74751923 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02520579 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.79372861 Ha -13298388.47191145 eV + | XC energy correction : -34227.92313628 Ha -931389.17709766 eV + | XC potential correction : 44477.85190908 Ha 1210303.93003214 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 952.73443398 Ha 25925.22300948 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017533 Ha -0.00477101 eV + | --------------------------- + | Total energy : -839808.62309484 Ha -22852355.34944936 eV + | Total energy, T -> 0 : -839808.62327017 Ha -22852355.35422037 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62344551 Ha -22852355.35899137 eV + + Derived energy quantities: + | Kinetic energy : 852309.14368262 Ha 23192511.82161357 eV + | Electrostatic energy : -1657889.84364119 Ha -45113477.99396528 eV + | Energy correction for multipole + | error in Hartree potential : -0.08271597 Ha -2.25081612 eV + | Sum of eigenvalues per atom : -26229.56306097 eV + | Total energy (T->0) per atom : -45073.67919965 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920906 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.864148 s + Time summed over all CPUs for getting density from density matrix: real work 18222.261 s, elapsed 19999.562 s + Integration grid: deviation in total charge ( - N_e) = 2.200977E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3362E-01 + | Change of sum of eigenvalues : -0.1684E+02 eV + | Change of total energy : 0.9574E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.079 s 120.047 s + | Charge density update : 43.789 s 43.792 s + | Density mixing & preconditioning : 7.972 s 7.931 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.702 s 8.703 s + | Integration : 24.995 s 24.996 s + | Solution of K.-S. eqns. : 34.480 s 34.485 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240614, Time : 235353.571 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0087766626 + | Charge integration error : 0.0087766626 + | Normalization factor for density and gradient : 0.9999994013 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.595521E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147987E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.595415E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00118082 eV/Angstrom + | Dipole correction potential jump : -0.12633851 eV + Time summed over all CPUs for potential: real work 4137.933 s, elapsed 4448.118 s + | RMS charge density error from multipole expansion : 0.426292E-01 + | Average real-space part of the electrostatic potential : -0.24832271 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.768 s, elapsed 12757.038 s + | Time get_set_full_local_matrix_scalapack: 1.979164 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.936 s + Finished solving standard eigenproblem + | Time : 21.629 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97621337 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00252985 eV (relative to internal zero) + | Occupation number: 1.99980212 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97200551 eV (relative to internal zero) + | Occupation number: 0.55178868 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03052434 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03052787 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.67112231 Ha -13298330.71285519 eV + | XC energy correction : -34227.89941964 Ha -931388.53173528 eV + | XC potential correction : 44477.81883041 Ha 1210303.02991565 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 950.62117517 Ha 25867.71831133 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017635 Ha -0.00479862 eV + | --------------------------- + | Total energy : -839808.62310940 Ha -22852355.34984536 eV + | Total energy, T -> 0 : -839808.62328574 Ha -22852355.35464397 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62346209 Ha -22852355.35944260 eV + + Derived energy quantities: + | Kinetic energy : 852308.82917679 Ha 23192503.26347452 eV + | Electrostatic energy : -1657889.55286654 Ha -45113470.08158460 eV + | Energy correction for multipole + | error in Hartree potential : -0.08276914 Ha -2.25226286 eV + | Sum of eigenvalues per atom : -26229.44913778 eV + | Total energy (T->0) per atom : -45073.67920048 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920995 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.938948 s + Time summed over all CPUs for getting density from density matrix: real work 18219.627 s, elapsed 19970.996 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2388E-01 + | Change of sum of eigenvalues : 0.5776E+02 eV + | Change of total energy : -0.3960E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.128 s 120.095 s + | Charge density update : 43.825 s 43.828 s + | Density mixing & preconditioning : 7.971 s 7.927 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.795 s 8.796 s + | Integration : 25.018 s 25.019 s + | Solution of K.-S. eqns. : 34.381 s 34.385 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240614, Time : 235553.711 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9994720645 + | Charge integration error : -0.0005279355 + | Normalization factor for density and gradient : 1.0000000360 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.879824E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148057E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.878361E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00130592 eV/Angstrom + | Dipole correction potential jump : -0.13972330 eV + Time summed over all CPUs for potential: real work 4138.927 s, elapsed 4404.453 s + | RMS charge density error from multipole expansion : 0.426299E-01 + | Average real-space part of the electrostatic potential : -0.24832509 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.724 s, elapsed 12743.726 s + | Time get_set_full_local_matrix_scalapack: 1.988338 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.001 s + Finished solving standard eigenproblem + | Time : 21.576 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97714957 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00222884 eV (relative to internal zero) + | Occupation number: 1.99960998 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97299972 eV (relative to internal zero) + | Occupation number: 0.55728597 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02922912 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02923251 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.57420410 Ha -13298355.28696116 eV + | XC energy correction : -34227.91072868 Ha -931388.83946965 eV + | XC potential correction : 44477.83345984 Ha 1210303.42800269 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.52108606 Ha 25892.20613273 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017809 Ha -0.00484614 eV + | --------------------------- + | Total energy : -839808.62295990 Ha -22852355.34577726 eV + | Total energy, T -> 0 : -839808.62313799 Ha -22852355.35062340 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62331608 Ha -22852355.35546954 eV + + Derived energy quantities: + | Kinetic energy : 852309.11941011 Ha 23192511.16112504 eV + | Electrostatic energy : -1657889.83164134 Ha -45113477.66743265 eV + | Energy correction for multipole + | error in Hartree potential : -0.08277815 Ha -2.25250804 eV + | Sum of eigenvalues per atom : -26229.49760742 eV + | Total energy (T->0) per atom : -45073.67919255 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920211 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.273 s + | Time get_set_full_local_matrix_scalapack: 1.913961 s + Time summed over all CPUs for getting density from density matrix: real work 18227.634 s, elapsed 19994.824 s + Integration grid: deviation in total charge ( - N_e) = 2.855813E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1804E-01 + | Change of sum of eigenvalues : -0.2457E+02 eV + | Change of total energy : 0.4068E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.031 s 120.001 s + | Charge density update : 43.812 s 43.814 s + | Density mixing & preconditioning : 7.977 s 7.936 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 24.992 s 24.993 s + | Solution of K.-S. eqns. : 34.402 s 34.406 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240614, Time : 235753.766 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002319430 + | Charge integration error : 0.0002319430 + | Normalization factor for density and gradient : 0.9999999842 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.242646E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148172E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.242762E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00141952 eV/Angstrom + | Dipole correction potential jump : -0.15187755 eV + Time summed over all CPUs for potential: real work 4138.841 s, elapsed 4403.909 s + | RMS charge density error from multipole expansion : 0.426291E-01 + | Average real-space part of the electrostatic potential : -0.24834132 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.112 s, elapsed 12743.293 s + | Time get_set_full_local_matrix_scalapack: 1.952311 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.984 s + Finished solving standard eigenproblem + | Time : 21.758 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97849467 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00278690 eV (relative to internal zero) + | Occupation number: 1.99940841 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97484095 eV (relative to internal zero) + | Occupation number: 0.60535627 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02794595 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02794889 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.47818098 Ha -13298379.88542347 eV + | XC energy correction : -34227.92077765 Ha -931389.11291613 eV + | XC potential correction : 44477.84626094 Ha 1210303.77633831 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 952.42236061 Ha 25916.73106083 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017711 Ha -0.00481941 eV + | --------------------------- + | Total energy : -839808.62291010 Ha -22852355.34442233 eV + | Total energy, T -> 0 : -839808.62308721 Ha -22852355.34924174 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62326432 Ha -22852355.35406116 eV + + Derived energy quantities: + | Kinetic energy : 852309.50410157 Ha 23192521.62911205 eV + | Electrostatic energy : -1657890.20623402 Ha -45113487.86061824 eV + | Energy correction for multipole + | error in Hartree potential : -0.08280559 Ha -2.25325472 eV + | Sum of eigenvalues per atom : -26229.54612510 eV + | Total energy (T->0) per atom : -45073.67918983 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919933 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.265 s + | Time get_set_full_local_matrix_scalapack: 1.906808 s + Time summed over all CPUs for getting density from density matrix: real work 18231.188 s, elapsed 20006.268 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1199E-01 + | Change of sum of eigenvalues : -0.2460E+02 eV + | Change of total energy : 0.1355E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.194 s 120.152 s + | Charge density update : 43.824 s 43.826 s + | Density mixing & preconditioning : 7.978 s 7.928 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 24.991 s 24.993 s + | Solution of K.-S. eqns. : 34.546 s 34.551 s + | Total energy evaluation : 0.008 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240614, Time : 235953.966 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0007880663 + | Charge integration error : 0.0007880663 + | Normalization factor for density and gradient : 0.9999999462 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.589074E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148209E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.589206E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00132039 eV/Angstrom + | Dipole correction potential jump : -0.14127194 eV + Time summed over all CPUs for potential: real work 4139.526 s, elapsed 4402.647 s + | RMS charge density error from multipole expansion : 0.426299E-01 + | Average real-space part of the electrostatic potential : -0.24836201 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.704 s, elapsed 12743.903 s + | Time get_set_full_local_matrix_scalapack: 1.927611 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.639 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97962189 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00310602 eV (relative to internal zero) + | Occupation number: 1.99910355 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97570050 eV (relative to internal zero) + | Occupation number: 0.57918947 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02740552 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.97611726 Ha -13298393.43495898 eV + | XC energy correction : -34227.91624556 Ha -931388.98959167 eV + | XC potential correction : 44477.84009784 Ha 1210303.60863187 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 952.92189647 Ha 25930.32412328 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017758 Ha -0.00483213 eV + | --------------------------- + | Total energy : -839808.62294153 Ha -22852355.34527738 eV + | Total energy, T -> 0 : -839808.62311910 Ha -22852355.35010951 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62329668 Ha -22852355.35494164 eV + + Derived energy quantities: + | Kinetic energy : 852309.54553352 Ha 23192522.75653289 eV + | Electrostatic energy : -1657890.25222949 Ha -45113489.11221858 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282516 Ha -2.25378734 eV + | Sum of eigenvalues per atom : -26229.57285002 eV + | Total energy (T->0) per atom : -45073.67919154 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920107 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.297 s + | Time get_set_full_local_matrix_scalapack: 1.871407 s + Time summed over all CPUs for getting density from density matrix: real work 18225.910 s, elapsed 20006.504 s + Integration grid: deviation in total charge ( - N_e) = 2.673914E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9432E-02 + | Change of sum of eigenvalues : -0.1355E+02 eV + | Change of total energy : -0.8551E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.030 s 119.994 s + | Charge density update : 43.820 s 43.822 s + | Density mixing & preconditioning : 7.976 s 7.931 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.706 s 8.707 s + | Integration : 24.992 s 24.994 s + | Solution of K.-S. eqns. : 34.394 s 34.398 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240615, Time : 000154.009 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0024837459 + | Charge integration error : 0.0024837459 + | Normalization factor for density and gradient : 0.9999998306 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.380361E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148143E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.380335E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00148668 eV/Angstrom + | Dipole correction potential jump : -0.15906337 eV + Time summed over all CPUs for potential: real work 4138.415 s, elapsed 4404.577 s + | RMS charge density error from multipole expansion : 0.426286E-01 + | Average real-space part of the electrostatic potential : -0.24837890 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.978 s, elapsed 12731.773 s + | Time get_set_full_local_matrix_scalapack: 1.959949 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.737 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97761338 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00275766 eV (relative to internal zero) + | Occupation number: 1.99962337 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97416221 eV (relative to internal zero) + | Occupation number: 0.62550065 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02859545 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.25814470 Ha -13298373.89793158 eV + | XC energy correction : -34227.89806747 Ha -931388.49494072 eV + | XC potential correction : 44477.81626233 Ha 1210302.96003466 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 952.20960542 Ha 25910.94169758 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017626 Ha -0.00479632 eV + | --------------------------- + | Total energy : -839808.62291744 Ha -22852355.34462193 eV + | Total energy, T -> 0 : -839808.62309370 Ha -22852355.34941825 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62326996 Ha -22852355.35421457 eV + + Derived energy quantities: + | Kinetic energy : 852309.19768275 Ha 23192513.29103182 eV + | Electrostatic energy : -1657889.92253272 Ha -45113480.14071302 eV + | Energy correction for multipole + | error in Hartree potential : -0.08283408 Ha -2.25402995 eV + | Sum of eigenvalues per atom : -26229.53431545 eV + | Total energy (T->0) per atom : -45073.67919017 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919963 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.875539 s + Time summed over all CPUs for getting density from density matrix: real work 18228.571 s, elapsed 19981.405 s + Integration grid: deviation in total charge ( - N_e) = 2.655725E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1178E-01 + | Change of sum of eigenvalues : 0.1954E+02 eV + | Change of total energy : 0.6554E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.078 s 120.042 s + | Charge density update : 43.751 s 43.753 s + | Density mixing & preconditioning : 7.980 s 7.935 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.710 s 8.710 s + | Integration : 24.968 s 24.970 s + | Solution of K.-S. eqns. : 34.527 s 34.532 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240615, Time : 000354.098 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001821108 + | Charge integration error : 0.0001821108 + | Normalization factor for density and gradient : 0.9999999876 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.234022E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148180E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.234269E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00132957 eV/Angstrom + | Dipole correction potential jump : -0.14225389 eV + Time summed over all CPUs for potential: real work 4138.957 s, elapsed 4403.827 s + | RMS charge density error from multipole expansion : 0.426288E-01 + | Average real-space part of the electrostatic potential : -0.24838482 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.179 s, elapsed 12733.335 s + | Time get_set_full_local_matrix_scalapack: 1.944176 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.630 s + Finished back-transformation of eigenvectors + | Time : 3.118 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97859995 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00275037 eV (relative to internal zero) + | Occupation number: 1.99936308 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97462358 eV (relative to internal zero) + | Occupation number: 0.57388220 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02812679 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.50008175 Ha -13298380.48137368 eV + | XC energy correction : -34227.90099927 Ha -931388.57471919 eV + | XC potential correction : 44477.81998203 Ha 1210303.06125268 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 952.45074633 Ha 25917.50347582 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017733 Ha -0.00482547 eV + | --------------------------- + | Total energy : -839808.62292568 Ha -22852355.34484624 eV + | Total energy, T -> 0 : -839808.62310301 Ha -22852355.34967171 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62328035 Ha -22852355.35449718 eV + + Derived energy quantities: + | Kinetic energy : 852309.30823019 Ha 23192516.29918062 eV + | Electrostatic energy : -1657890.03015659 Ha -45113483.06930767 eV + | Energy correction for multipole + | error in Hartree potential : -0.08284508 Ha -2.25432938 eV + | Sum of eigenvalues per atom : -26229.54730054 eV + | Total energy (T->0) per atom : -45073.67919067 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920019 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.310 s + | Time get_set_full_local_matrix_scalapack: 1.880064 s + Time summed over all CPUs for getting density from density matrix: real work 18229.503 s, elapsed 19973.452 s + Integration grid: deviation in total charge ( - N_e) = 2.801244E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9256E-02 + | Change of sum of eigenvalues : -0.6583E+01 eV + | Change of total energy : -0.2243E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.016 s 119.983 s + | Charge density update : 43.772 s 43.774 s + | Density mixing & preconditioning : 7.979 s 7.936 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.722 s 8.723 s + | Integration : 24.972 s 24.973 s + | Solution of K.-S. eqns. : 34.431 s 34.435 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240615, Time : 000554.131 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0029105455 + | Charge integration error : 0.0029105455 + | Normalization factor for density and gradient : 0.9999998014 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.187008E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148194E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.187424E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00136972 eV/Angstrom + | Dipole correction potential jump : -0.14655013 eV + Time summed over all CPUs for potential: real work 4138.486 s, elapsed 4401.289 s + | RMS charge density error from multipole expansion : 0.426261E-01 + | Average real-space part of the electrostatic potential : -0.24839928 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.826 s, elapsed 12731.311 s + | Time get_set_full_local_matrix_scalapack: 1.952414 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.975 s + Finished solving standard eigenproblem + | Time : 21.605 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97714904 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00203641 eV (relative to internal zero) + | Occupation number: 1.99956781 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97312243 eV (relative to internal zero) + | Occupation number: 0.56905171 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02891398 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02892382 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.73379101 Ha -13298359.62954172 eV + | XC energy correction : -34227.89808734 Ha -931388.49548152 eV + | XC potential correction : 44477.81595587 Ha 1210302.95169553 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.68559674 Ha 25896.68269595 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017729 Ha -0.00482435 eV + | --------------------------- + | Total energy : -839808.62289876 Ha -22852355.34411363 eV + | Total energy, T -> 0 : -839808.62307605 Ha -22852355.34893798 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62325334 Ha -22852355.35376234 eV + + Derived energy quantities: + | Kinetic energy : 852309.28823279 Ha 23192515.75502376 eV + | Electrostatic energy : -1657890.01304420 Ha -45113482.60365586 eV + | Energy correction for multipole + | error in Hartree potential : -0.08287070 Ha -2.25502659 eV + | Sum of eigenvalues per atom : -26229.50617267 eV + | Total energy (T->0) per atom : -45073.67918923 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919874 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.838087 s + Time summed over all CPUs for getting density from density matrix: real work 18220.880 s, elapsed 19975.779 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1036E-01 + | Change of sum of eigenvalues : 0.2085E+02 eV + | Change of total energy : 0.7326E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.921 s 119.884 s + | Charge density update : 43.763 s 43.766 s + | Density mixing & preconditioning : 7.977 s 7.932 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.705 s 8.705 s + | Integration : 24.968 s 24.969 s + | Solution of K.-S. eqns. : 34.367 s 34.371 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240615, Time : 000754.065 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0006072807 + | Charge integration error : 0.0006072807 + | Normalization factor for density and gradient : 0.9999999586 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.456657E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148261E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.440791E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00135824 eV/Angstrom + | Dipole correction potential jump : -0.14532120 eV + Time summed over all CPUs for potential: real work 4139.992 s, elapsed 4403.235 s + | RMS charge density error from multipole expansion : 0.426239E-01 + | Average real-space part of the electrostatic potential : -0.24840026 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.282 s, elapsed 12731.921 s + | Time get_set_full_local_matrix_scalapack: 1.933281 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.989 s + Finished solving standard eigenproblem + | Time : 21.655 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97754667 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00173025 eV (relative to internal zero) + | Occupation number: 1.99937396 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97351994 eV (relative to internal zero) + | Occupation number: 0.56904108 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02821030 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02821426 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.91520168 Ha -13298364.56597724 eV + | XC energy correction : -34227.90565541 Ha -931388.70141912 eV + | XC potential correction : 44477.82573001 Ha 1210303.21766342 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.86478181 Ha 25901.55856993 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017736 Ha -0.00482613 eV + | --------------------------- + | Total energy : -839808.62291828 Ha -22852355.34464489 eV + | Total energy, T -> 0 : -839808.62309564 Ha -22852355.34947101 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62327300 Ha -22852355.35429714 eV + + Derived energy quantities: + | Kinetic energy : 852309.50124692 Ha 23192521.55143330 eV + | Electrostatic energy : -1657890.21850980 Ha -45113488.19465905 eV + | Energy correction for multipole + | error in Hartree potential : -0.08288852 Ha -2.25551128 eV + | Sum of eigenvalues per atom : -26229.51590923 eV + | Total energy (T->0) per atom : -45073.67919028 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919980 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.305 s + | Time get_set_full_local_matrix_scalapack: 1.861528 s + Time summed over all CPUs for getting density from density matrix: real work 18231.114 s, elapsed 19978.730 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8533E-02 + | Change of sum of eigenvalues : -0.4936E+01 eV + | Change of total energy : -0.5313E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.000 s 119.964 s + | Charge density update : 43.760 s 43.763 s + | Density mixing & preconditioning : 7.987 s 7.940 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.727 s 8.728 s + | Integration : 24.969 s 24.970 s + | Solution of K.-S. eqns. : 34.415 s 34.421 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240615, Time : 000954.078 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0022765395 + | Charge integration error : 0.0022765395 + | Normalization factor for density and gradient : 0.9999998447 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.552046E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148298E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.552327E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00141445 eV/Angstrom + | Dipole correction potential jump : -0.15133538 eV + Time summed over all CPUs for potential: real work 4139.109 s, elapsed 4402.339 s + | RMS charge density error from multipole expansion : 0.426216E-01 + | Average real-space part of the electrostatic potential : -0.24841422 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.823 s, elapsed 12724.103 s + | Time get_set_full_local_matrix_scalapack: 1.967015 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.995 s + Finished solving standard eigenproblem + | Time : 21.642 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97681705 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00124273 eV (relative to internal zero) + | Occupation number: 1.99944830 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97296080 eV (relative to internal zero) + | Occupation number: 0.58550873 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02828194 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02828563 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.65772487 Ha -13298357.55967687 eV + | XC energy correction : -34227.90234598 Ha -931388.61136485 eV + | XC potential correction : 44477.82119358 Ha 1210303.09422087 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.60856679 Ha 25894.58660445 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017727 Ha -0.00482365 eV + | --------------------------- + | Total energy : -839808.62288349 Ha -22852355.34369826 eV + | Total energy, T -> 0 : -839808.62306076 Ha -22852355.34852191 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62323803 Ha -22852355.35334556 eV + + Derived energy quantities: + | Kinetic energy : 852309.52503013 Ha 23192522.19860727 eV + | Electrostatic energy : -1657890.24556765 Ha -45113488.93094068 eV + | Energy correction for multipole + | error in Hartree potential : -0.08291220 Ha -2.25615562 eV + | Sum of eigenvalues per atom : -26229.50209009 eV + | Total energy (T->0) per atom : -45073.67918841 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919792 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.912023 s + Time summed over all CPUs for getting density from density matrix: real work 18227.440 s, elapsed 20014.475 s + Integration grid: deviation in total charge ( - N_e) = 2.783054E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9877E-02 + | Change of sum of eigenvalues : 0.7006E+01 eV + | Change of total energy : 0.9466E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.084 s 120.047 s + | Charge density update : 43.856 s 43.858 s + | Density mixing & preconditioning : 7.977 s 7.931 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.706 s 8.706 s + | Integration : 24.954 s 24.955 s + | Solution of K.-S. eqns. : 34.450 s 34.456 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240615, Time : 001154.175 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020720331 + | Charge integration error : 0.0020720331 + | Normalization factor for density and gradient : 0.9999998587 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.313977E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148326E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.314330E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00142481 eV/Angstrom + | Dipole correction potential jump : -0.15244370 eV + Time summed over all CPUs for potential: real work 4138.571 s, elapsed 4403.703 s + | RMS charge density error from multipole expansion : 0.426206E-01 + | Average real-space part of the electrostatic potential : -0.24842508 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11885.638 s, elapsed 12737.511 s + | Time get_set_full_local_matrix_scalapack: 1.969136 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.586 s + Finished back-transformation of eigenvectors + | Time : 3.084 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97620779 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00094273 eV (relative to internal zero) + | Occupation number: 1.99953133 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231949 eV (relative to internal zero) + | Occupation number: 0.58239609 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862324 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863182 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.31829540 Ha -13298348.32333105 eV + | XC energy correction : -34227.90191486 Ha -931388.59963367 eV + | XC potential correction : 44477.82043754 Ha 1210303.07364784 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.26946751 Ha 25885.35924345 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017731 Ha -0.00482492 eV + | --------------------------- + | Total energy : -839808.62287824 Ha -22852355.34355529 eV + | Total energy, T -> 0 : -839808.62305555 Ha -22852355.34838022 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62323287 Ha -22852355.35320513 eV + + Derived energy quantities: + | Kinetic energy : 852309.56321521 Ha 23192523.23767620 eV + | Electrostatic energy : -1657890.28417859 Ha -45113489.98159782 eV + | Energy correction for multipole + | error in Hartree potential : -0.08292710 Ha -2.25656125 eV + | Sum of eigenvalues per atom : -26229.48387245 eV + | Total energy (T->0) per atom : -45073.67918813 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919764 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.277 s + | Time get_set_full_local_matrix_scalapack: 1.872346 s + Time summed over all CPUs for getting density from density matrix: real work 18228.358 s, elapsed 20006.612 s + Integration grid: deviation in total charge ( - N_e) = 2.964953E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6491E-02 + | Change of sum of eigenvalues : 0.9236E+01 eV + | Change of total energy : 0.1430E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.991 s 119.957 s + | Charge density update : 43.798 s 43.801 s + | Density mixing & preconditioning : 7.985 s 7.938 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.708 s 8.709 s + | Integration : 24.980 s 24.982 s + | Solution of K.-S. eqns. : 34.382 s 34.387 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240615, Time : 001354.180 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0011902516 + | Charge integration error : 0.0011902516 + | Normalization factor for density and gradient : 0.9999999188 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.211068E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148352E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.210902E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146272 eV/Angstrom + | Dipole correction potential jump : -0.15649963 eV + Time summed over all CPUs for potential: real work 4142.876 s, elapsed 4409.790 s + | RMS charge density error from multipole expansion : 0.426196E-01 + | Average real-space part of the electrostatic potential : -0.24842860 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11903.430 s, elapsed 12800.936 s + | Time get_set_full_local_matrix_scalapack: 1.976571 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.973 s + Finished solving standard eigenproblem + | Time : 21.795 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97567144 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00074510 eV (relative to internal zero) + | Occupation number: 1.99960880 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97191466 eV (relative to internal zero) + | Occupation number: 0.59521826 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02883044 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02883834 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.07279530 Ha -13298341.64293333 eV + | XC energy correction : -34227.90332101 Ha -931388.63789682 eV + | XC potential correction : 44477.82218129 Ha 1210303.12109761 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.02364323 Ha 25878.67002458 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017710 Ha -0.00481914 eV + | --------------------------- + | Total energy : -839808.62286481 Ha -22852355.34318982 eV + | Total energy, T -> 0 : -839808.62304191 Ha -22852355.34800896 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321901 Ha -22852355.35282810 eV + + Derived energy quantities: + | Kinetic energy : 852309.61772967 Ha 23192524.72109015 eV + | Electrostatic energy : -1657890.33727347 Ha -45113491.42638316 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293369 Ha -2.25674057 eV + | Sum of eigenvalues per atom : -26229.47069612 eV + | Total energy (T->0) per atom : -45073.67918739 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919690 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.288 s + | Time get_set_full_local_matrix_scalapack: 1.896037 s + Time summed over all CPUs for getting density from density matrix: real work 18232.303 s, elapsed 20043.940 s + Integration grid: deviation in total charge ( - N_e) = 3.292371E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5289E-02 + | Change of sum of eigenvalues : 0.6680E+01 eV + | Change of total energy : 0.3655E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 121.173 s 121.150 s + | Charge density update : 43.979 s 43.980 s + | Density mixing & preconditioning : 8.102 s 8.079 s + | Hartree multipole update : 0.189 s 0.202 s + | Hartree multipole summation : 8.882 s 8.882 s + | Integration : 25.157 s 25.162 s + | Solution of K.-S. eqns. : 34.671 s 34.693 s + | Total energy evaluation : 0.088 s 0.024 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240615, Time : 001555.421 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004736211 + | Charge integration error : 0.0004736211 + | Normalization factor for density and gradient : 0.9999999677 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.387507E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148432E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.387578E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146520 eV/Angstrom + | Dipole correction potential jump : -0.15676502 eV + Time summed over all CPUs for potential: real work 4138.121 s, elapsed 4392.533 s + | RMS charge density error from multipole expansion : 0.426184E-01 + | Average real-space part of the electrostatic potential : -0.24842757 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.391 s, elapsed 12734.104 s + | Time get_set_full_local_matrix_scalapack: 1.962707 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.987 s + Finished solving standard eigenproblem + | Time : 21.596 s + Finished back-transformation of eigenvectors + | Time : 3.107 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97592972 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00077736 eV (relative to internal zero) + | Occupation number: 1.99955857 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97225070 eV (relative to internal zero) + | Occupation number: 0.60286038 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02852666 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.18409727 Ha -13298344.67161400 eV + | XC energy correction : -34227.91210587 Ha -931388.87694491 eV + | XC potential correction : 44477.83356104 Ha 1210303.43075639 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.13235269 Ha 25881.62815946 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017692 Ha -0.00481426 eV + | --------------------------- + | Total energy : -839808.62286242 Ha -22852355.34312493 eV + | Total energy, T -> 0 : -839808.62303935 Ha -22852355.34793919 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321627 Ha -22852355.35275345 eV + + Derived energy quantities: + | Kinetic energy : 852309.86367402 Ha 23192531.41357624 eV + | Electrostatic energy : -1657890.57443058 Ha -45113497.87975626 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294065 Ha -2.25693001 eV + | Sum of eigenvalues per atom : -26229.47666985 eV + | Total energy (T->0) per atom : -45073.67918726 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919675 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.900081 s + Time summed over all CPUs for getting density from density matrix: real work 18234.539 s, elapsed 19983.076 s + Integration grid: deviation in total charge ( - N_e) = 3.255991E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2653E-02 + | Change of sum of eigenvalues : -0.3029E+01 eV + | Change of total energy : 0.6490E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.008 s 119.975 s + | Charge density update : 43.783 s 43.785 s + | Density mixing & preconditioning : 8.013 s 7.972 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.687 s 8.687 s + | Integration : 24.973 s 24.974 s + | Solution of K.-S. eqns. : 34.404 s 34.409 s + | Total energy evaluation : 0.011 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240615, Time : 001755.444 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002032560 + | Charge integration error : 0.0002032560 + | Normalization factor for density and gradient : 0.9999999861 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.475404E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148446E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.474971E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147125 eV/Angstrom + | Dipole correction potential jump : -0.15741226 eV + Time summed over all CPUs for potential: real work 4138.970 s, elapsed 4396.515 s + | RMS charge density error from multipole expansion : 0.426183E-01 + | Average real-space part of the electrostatic potential : -0.24842912 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.968 s, elapsed 12727.750 s + | Time get_set_full_local_matrix_scalapack: 1.920809 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.973 s + Finished solving standard eigenproblem + | Time : 21.760 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.97589285 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00080467 eV (relative to internal zero) + | Occupation number: 1.99957341 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97223096 eV (relative to internal zero) + | Occupation number: 0.60454960 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02857370 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02857580 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17688769 Ha -13298344.47543152 eV + | XC energy correction : -34227.91233053 Ha -931388.88305837 eV + | XC potential correction : 44477.83382826 Ha 1210303.43802794 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.12510020 Ha 25881.43080916 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017686 Ha -0.00481263 eV + | --------------------------- + | Total energy : -839808.62286278 Ha -22852355.34313465 eV + | Total energy, T -> 0 : -839808.62303964 Ha -22852355.34794728 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321650 Ha -22852355.35275991 eV + + Derived energy quantities: + | Kinetic energy : 852309.89018970 Ha 23192532.13510470 eV + | Electrostatic energy : -1657890.60072195 Ha -45113498.59518099 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294163 Ha -2.25695663 eV + | Sum of eigenvalues per atom : -26229.47628290 eV + | Total energy (T->0) per atom : -45073.67918727 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919677 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.865566 s + Time summed over all CPUs for getting density from density matrix: real work 18237.274 s, elapsed 20019.707 s + Integration grid: deviation in total charge ( - N_e) = 3.128662E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1678E-02 + | Change of sum of eigenvalues : 0.1962E+00 eV + | Change of total energy : -0.9725E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.186 s 120.151 s + | Charge density update : 43.848 s 43.851 s + | Density mixing & preconditioning : 7.979 s 7.936 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.698 s 8.699 s + | Integration : 24.961 s 24.962 s + | Solution of K.-S. eqns. : 34.514 s 34.559 s + | Total energy evaluation : 0.005 s 0.006 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240615, Time : 001955.647 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000910334 + | Charge integration error : 0.0000910334 + | Normalization factor for density and gradient : 0.9999999938 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.303184E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148467E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.303473E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00146800 eV/Angstrom + | Dipole correction potential jump : -0.15706465 eV + Time summed over all CPUs for potential: real work 4138.963 s, elapsed 4407.339 s + | RMS charge density error from multipole expansion : 0.426186E-01 + | Average real-space part of the electrostatic potential : -0.24843158 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.930 s, elapsed 12735.154 s + | Time get_set_full_local_matrix_scalapack: 1.985205 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.988 s + Finished solving standard eigenproblem + | Time : 21.567 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97582539 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00084265 eV (relative to internal zero) + | Occupation number: 1.99959679 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97214966 eV (relative to internal zero) + | Occupation number: 0.60318408 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02869299 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02869597 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.13462431 Ha -13298343.32538648 eV + | XC energy correction : -34227.91230592 Ha -931388.88238873 eV + | XC potential correction : 44477.83376636 Ha 1210303.43634349 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08287434 Ha 25880.28178512 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017689 Ha -0.00481355 eV + | --------------------------- + | Total energy : -839808.62286255 Ha -22852355.34312847 eV + | Total energy, T -> 0 : -839808.62303945 Ha -22852355.34794201 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321634 Ha -22852355.35275556 eV + + Derived energy quantities: + | Kinetic energy : 852309.93026559 Ha 23192533.22562525 eV + | Electrostatic energy : -1657890.64082223 Ha -45113499.68636497 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294201 Ha -2.25696694 eV + | Sum of eigenvalues per atom : -26229.47401457 eV + | Total energy (T->0) per atom : -45073.67918726 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919676 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.865490 s + Time summed over all CPUs for getting density from density matrix: real work 18225.507 s, elapsed 20026.475 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1769E-02 + | Change of sum of eigenvalues : 0.1150E+01 eV + | Change of total energy : 0.6187E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.071 s 120.033 s + | Charge density update : 43.837 s 43.840 s + | Density mixing & preconditioning : 7.987 s 7.939 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.715 s 8.716 s + | Integration : 24.975 s 24.976 s + | Solution of K.-S. eqns. : 34.417 s 34.421 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240615, Time : 002155.730 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9996704842 + | Charge integration error : -0.0003295158 + | Normalization factor for density and gradient : 1.0000000225 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.925955E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148506E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.926262E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144802 eV/Angstrom + | Dipole correction potential jump : -0.15492745 eV + Time summed over all CPUs for potential: real work 4139.208 s, elapsed 4412.060 s + | RMS charge density error from multipole expansion : 0.426187E-01 + | Average real-space part of the electrostatic potential : -0.24843080 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.415 s, elapsed 12738.191 s + | Time get_set_full_local_matrix_scalapack: 1.979009 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.988 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596379 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083211 eV (relative to internal zero) + | Occupation number: 1.99956340 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97223043 eV (relative to internal zero) + | Occupation number: 0.59751473 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02860169 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02860482 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.16173302 Ha -13298344.06305194 eV + | XC energy correction : -34227.91494876 Ha -931388.95430394 eV + | XC potential correction : 44477.83721429 Ha 1210303.53016638 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.10917960 Ha 25880.99758747 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017703 Ha -0.00481713 eV + | --------------------------- + | Total energy : -839808.62286092 Ha -22852355.34308390 eV + | Total energy, T -> 0 : -839808.62303794 Ha -22852355.34790104 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321497 Ha -22852355.35271817 eV + + Derived energy quantities: + | Kinetic energy : 852310.03387408 Ha 23192536.04495567 eV + | Electrostatic energy : -1657890.74178624 Ha -45113502.43373563 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294153 Ha -2.25695376 eV + | Sum of eigenvalues per atom : -26229.47546953 eV + | Total energy (T->0) per atom : -45073.67918718 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919668 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.855231 s + Time summed over all CPUs for getting density from density matrix: real work 18234.675 s, elapsed 20007.066 s + Integration grid: deviation in total charge ( - N_e) = 3.419700E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1722E-02 + | Change of sum of eigenvalues : -0.7377E+00 eV + | Change of total energy : 0.4457E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.031 s 119.996 s + | Charge density update : 43.786 s 43.788 s + | Density mixing & preconditioning : 7.983 s 7.937 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.725 s 8.725 s + | Integration : 24.981 s 24.982 s + | Solution of K.-S. eqns. : 34.418 s 34.422 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240615, Time : 002355.776 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998640878 + | Charge integration error : -0.0001359122 + | Normalization factor for density and gradient : 1.0000000093 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.156490E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148545E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.156348E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144577 eV/Angstrom + | Dipole correction potential jump : -0.15468657 eV + Time summed over all CPUs for potential: real work 4139.298 s, elapsed 4403.653 s + | RMS charge density error from multipole expansion : 0.426188E-01 + | Average real-space part of the electrostatic potential : -0.24843080 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.980 s, elapsed 12743.756 s + | Time get_set_full_local_matrix_scalapack: 1.933687 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.988 s + Finished solving standard eigenproblem + | Time : 21.627 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97595306 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00087584 eV (relative to internal zero) + | Occupation number: 1.99957590 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97222406 eV (relative to internal zero) + | Occupation number: 0.59794393 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02865178 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14862702 Ha -13298343.70641960 eV + | XC energy correction : -34227.91606045 Ha -931388.98455456 eV + | XC potential correction : 44477.83866254 Ha 1210303.56957527 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.09573765 Ha 25880.63181350 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481652 eV + | --------------------------- + | Total energy : -839808.62286031 Ha -22852355.34306726 eV + | Total energy, T -> 0 : -839808.62303731 Ha -22852355.34788378 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321431 Ha -22852355.35270030 eV + + Derived energy quantities: + | Kinetic energy : 852310.11654374 Ha 23192538.29451158 eV + | Electrostatic energy : -1657890.82334360 Ha -45113504.65302428 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294013 Ha -2.25691569 eV + | Sum of eigenvalues per atom : -26229.47476611 eV + | Total energy (T->0) per atom : -45073.67918715 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919665 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.896237 s + Time summed over all CPUs for getting density from density matrix: real work 18237.795 s, elapsed 20038.671 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1244E-02 + | Change of sum of eigenvalues : 0.3566E+00 eV + | Change of total energy : 0.1663E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.104 s 120.066 s + | Charge density update : 43.892 s 43.894 s + | Density mixing & preconditioning : 7.980 s 7.934 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 24.992 s 24.993 s + | Solution of K.-S. eqns. : 34.390 s 34.394 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240615, Time : 002555.893 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9998301544 + | Charge integration error : -0.0001698456 + | Normalization factor for density and gradient : 1.0000000116 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.561378E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148585E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.561609E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143604 eV/Angstrom + | Dipole correction potential jump : -0.15364567 eV + Time summed over all CPUs for potential: real work 4138.697 s, elapsed 4404.644 s + | RMS charge density error from multipole expansion : 0.426187E-01 + | Average real-space part of the electrostatic potential : -0.24842962 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.371 s, elapsed 12734.151 s + | Time get_set_full_local_matrix_scalapack: 1.956119 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.988 s + Finished solving standard eigenproblem + | Time : 21.716 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97601710 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00096607 eV (relative to internal zero) + | Occupation number: 1.99958179 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97226031 eV (relative to internal zero) + | Occupation number: 0.59521750 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02870576 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02871386 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.15471024 Ha -13298343.87195230 eV + | XC energy correction : -34227.91763309 Ha -931389.02734836 eV + | XC potential correction : 44477.84072397 Ha 1210303.62566962 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.10133257 Ha 25880.78405910 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017707 Ha -0.00481820 eV + | --------------------------- + | Total energy : -839808.62285981 Ha -22852355.34305380 eV + | Total energy, T -> 0 : -839808.62303688 Ha -22852355.34787200 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321394 Ha -22852355.35269020 eV + + Derived energy quantities: + | Kinetic energy : 852310.20608025 Ha 23192540.73092400 eV + | Electrostatic energy : -1657890.91130697 Ha -45113507.04662944 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293733 Ha -2.25683958 eV + | Sum of eigenvalues per atom : -26229.47509261 eV + | Total energy (T->0) per atom : -45073.67918712 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919663 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.889047 s + Time summed over all CPUs for getting density from density matrix: real work 18233.517 s, elapsed 20030.942 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1053E-02 + | Change of sum of eigenvalues : -0.1655E+00 eV + | Change of total energy : 0.1346E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.192 s 120.154 s + | Charge density update : 43.868 s 43.870 s + | Density mixing & preconditioning : 7.983 s 7.936 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.716 s 8.717 s + | Integration : 24.973 s 24.975 s + | Solution of K.-S. eqns. : 34.509 s 34.515 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240615, Time : 002756.096 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000316681 + | Charge integration error : 0.0000316681 + | Normalization factor for density and gradient : 0.9999999978 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.472654E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148612E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.473026E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144175 eV/Angstrom + | Dipole correction potential jump : -0.15425605 eV + Time summed over all CPUs for potential: real work 4138.666 s, elapsed 4401.497 s + | RMS charge density error from multipole expansion : 0.426183E-01 + | Average real-space part of the electrostatic potential : -0.24842851 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.326 s, elapsed 12732.956 s + | Time get_set_full_local_matrix_scalapack: 1.977781 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.598 s + Finished back-transformation of eigenvectors + | Time : 3.117 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97608812 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00099458 eV (relative to internal zero) + | Occupation number: 1.99957219 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97237534 eV (relative to internal zero) + | Occupation number: 0.59953659 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02861925 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862366 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.20442095 Ha -13298345.22464960 eV + | XC energy correction : -34227.91919689 Ha -931389.06990147 eV + | XC potential correction : 44477.84276410 Ha 1210303.68118443 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.15056730 Ha 25882.12380414 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017699 Ha -0.00481606 eV + | --------------------------- + | Total energy : -839808.62285946 Ha -22852355.34304436 eV + | Total energy, T -> 0 : -839808.62303645 Ha -22852355.34786041 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321344 Ha -22852355.35267647 eV + + Derived energy quantities: + | Kinetic energy : 852310.26883498 Ha 23192542.43856700 eV + | Electrostatic energy : -1657890.97249755 Ha -45113508.71170989 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293703 Ha -2.25683144 eV + | Sum of eigenvalues per atom : -26229.47776065 eV + | Total energy (T->0) per atom : -45073.67918710 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919660 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.893012 s + Time summed over all CPUs for getting density from density matrix: real work 18236.702 s, elapsed 19996.519 s + Integration grid: deviation in total charge ( - N_e) = 3.401510E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1010E-02 + | Change of sum of eigenvalues : -0.1353E+01 eV + | Change of total energy : 0.9443E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.032 s 119.999 s + | Charge density update : 43.806 s 43.808 s + | Density mixing & preconditioning : 7.982 s 7.937 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 24.971 s 24.972 s + | Solution of K.-S. eqns. : 34.426 s 34.430 s + | Total energy evaluation : 0.006 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240615, Time : 002956.146 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999978188 + | Charge integration error : -0.0000021812 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.459715E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148637E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.459856E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143029 eV/Angstrom + | Dipole correction potential jump : -0.15303059 eV + Time summed over all CPUs for potential: real work 4137.835 s, elapsed 4402.444 s + | RMS charge density error from multipole expansion : 0.426180E-01 + | Average real-space part of the electrostatic potential : -0.24842748 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.044 s, elapsed 12737.585 s + | Time get_set_full_local_matrix_scalapack: 1.953630 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.973 s + Finished solving standard eigenproblem + | Time : 21.572 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97608827 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00099553 eV (relative to internal zero) + | Occupation number: 1.99957237 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97232265 eV (relative to internal zero) + | Occupation number: 0.59435278 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02867288 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02867588 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.16467698 Ha -13298344.14316102 eV + | XC energy correction : -34227.92056345 Ha -931389.10708750 eV + | XC potential correction : 44477.84454893 Ha 1210303.72975229 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.11040530 Ha 25881.03094067 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017710 Ha -0.00481905 eV + | --------------------------- + | Total energy : -839808.62285921 Ha -22852355.34303742 eV + | Total energy, T -> 0 : -839808.62303631 Ha -22852355.34785647 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321340 Ha -22852355.35267553 eV + + Derived energy quantities: + | Kinetic energy : 852310.32857866 Ha 23192544.06427536 eV + | Electrostatic energy : -1657891.03087442 Ha -45113510.30022529 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293650 Ha -2.25681689 eV + | Sum of eigenvalues per atom : -26229.47562754 eV + | Total energy (T->0) per atom : -45073.67918709 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919660 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.266 s + | Time get_set_full_local_matrix_scalapack: 1.849251 s + Time summed over all CPUs for getting density from density matrix: real work 18230.906 s, elapsed 20005.364 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8618E-03 + | Change of sum of eigenvalues : 0.1081E+01 eV + | Change of total energy : 0.6934E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.920 s 119.882 s + | Charge density update : 43.763 s 43.766 s + | Density mixing & preconditioning : 7.984 s 7.936 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 24.980 s 24.982 s + | Solution of K.-S. eqns. : 34.343 s 34.349 s + | Total energy evaluation : 0.004 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240615, Time : 003156.080 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0001014484 + | Charge integration error : 0.0001014484 + | Normalization factor for density and gradient : 0.9999999931 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.229033E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148649E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.229141E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143214 eV/Angstrom + | Dipole correction potential jump : -0.15322853 eV + Time summed over all CPUs for potential: real work 4139.577 s, elapsed 4403.829 s + | RMS charge density error from multipole expansion : 0.426176E-01 + | Average real-space part of the electrostatic potential : -0.24842730 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.066 s, elapsed 12734.680 s + | Time get_set_full_local_matrix_scalapack: 1.937986 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.523 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97610148 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00096444 eV (relative to internal zero) + | Occupation number: 1.99956215 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97234525 eV (relative to internal zero) + | Occupation number: 0.59527251 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02861920 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862222 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17743707 Ha -13298344.49038090 eV + | XC energy correction : -34227.92091643 Ha -931389.11669259 eV + | XC potential correction : 44477.84500448 Ha 1210303.74214824 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.12306314 Ha 25881.37537787 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017707 Ha -0.00481833 eV + | --------------------------- + | Total energy : -839808.62285891 Ha -22852355.34302926 eV + | Total energy, T -> 0 : -839808.62303598 Ha -22852355.34784759 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321305 Ha -22852355.35266592 eV + + Derived energy quantities: + | Kinetic energy : 852310.35269049 Ha 23192544.72039162 eV + | Electrostatic energy : -1657891.05463297 Ha -45113510.94672828 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293756 Ha -2.25684581 eV + | Sum of eigenvalues per atom : -26229.47631239 eV + | Total energy (T->0) per atom : -45073.67918708 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919658 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.283 s + | Time get_set_full_local_matrix_scalapack: 1.873244 s + Time summed over all CPUs for getting density from density matrix: real work 18243.224 s, elapsed 20035.741 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1051E-02 + | Change of sum of eigenvalues : -0.3472E+00 eV + | Change of total energy : 0.8160E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.914 s 119.876 s + | Charge density update : 43.864 s 43.866 s + | Density mixing & preconditioning : 7.985 s 7.938 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.708 s 8.709 s + | Integration : 24.975 s 24.976 s + | Solution of K.-S. eqns. : 34.243 s 34.246 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240615, Time : 003356.006 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0002594594 + | Charge integration error : 0.0002594594 + | Normalization factor for density and gradient : 0.9999999823 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.413066E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148674E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.412872E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144104 eV/Angstrom + | Dipole correction potential jump : -0.15418036 eV + Time summed over all CPUs for potential: real work 4139.145 s, elapsed 4402.691 s + | RMS charge density error from multipole expansion : 0.426169E-01 + | Average real-space part of the electrostatic potential : -0.24842791 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.746 s, elapsed 12737.490 s + | Time get_set_full_local_matrix_scalapack: 1.990413 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.996 s + Finished solving standard eigenproblem + | Time : 21.572 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97597258 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00096108 eV (relative to internal zero) + | Occupation number: 1.99959054 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97223703 eV (relative to internal zero) + | Occupation number: 0.59730046 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02872405 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02872699 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.13002753 Ha -13298343.20030167 eV + | XC energy correction : -34227.91976740 Ha -931389.08542593 eV + | XC potential correction : 44477.84349974 Ha 1210303.70120237 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.07600976 Ha 25880.09499029 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017701 Ha -0.00481669 eV + | --------------------------- + | Total energy : -839808.62285845 Ha -22852355.34301681 eV + | Total energy, T -> 0 : -839808.62303546 Ha -22852355.34783350 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321247 Ha -22852355.35265018 eV + + Derived energy quantities: + | Kinetic energy : 852310.37891974 Ha 23192545.43412587 eV + | Electrostatic energy : -1657891.08201079 Ha -45113511.69171675 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293812 Ha -2.25686119 eV + | Sum of eigenvalues per atom : -26229.47376785 eV + | Total energy (T->0) per atom : -45073.67918705 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919655 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.899598 s + Time summed over all CPUs for getting density from density matrix: real work 18235.437 s, elapsed 20027.499 s + Integration grid: deviation in total charge ( - N_e) = 3.528839E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9611E-03 + | Change of sum of eigenvalues : 0.1290E+01 eV + | Change of total energy : 0.1246E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.085 s 120.050 s + | Charge density update : 43.874 s 43.876 s + | Density mixing & preconditioning : 7.985 s 7.939 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.710 s 8.710 s + | Integration : 24.980 s 24.981 s + | Solution of K.-S. eqns. : 34.398 s 34.402 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240615, Time : 003556.109 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999324807 + | Charge integration error : -0.0000675193 + | Normalization factor for density and gradient : 1.0000000046 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.720961E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148710E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.721634E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143884 eV/Angstrom + | Dipole correction potential jump : -0.15394488 eV + Time summed over all CPUs for potential: real work 4139.131 s, elapsed 4401.405 s + | RMS charge density error from multipole expansion : 0.426159E-01 + | Average real-space part of the electrostatic potential : -0.24842547 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.912 s, elapsed 12737.733 s + | Time get_set_full_local_matrix_scalapack: 1.970577 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.995 s + Finished solving standard eigenproblem + | Time : 21.603 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97601967 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090004 eV (relative to internal zero) + | Occupation number: 1.99956620 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97228107 eV (relative to internal zero) + | Occupation number: 0.59700117 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02861897 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862202 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.15088511 Ha -13298343.76786533 eV + | XC energy correction : -34227.92095029 Ha -931389.11761396 eV + | XC potential correction : 44477.84506636 Ha 1210303.74383205 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.09648426 Ha 25880.65212988 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017703 Ha -0.00481721 eV + | --------------------------- + | Total energy : -839808.62285781 Ha -22852355.34299923 eV + | Total energy, T -> 0 : -839808.62303483 Ha -22852355.34781644 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321186 Ha -22852355.35263365 eV + + Derived energy quantities: + | Kinetic energy : 852310.45219863 Ha 23192547.42814585 eV + | Electrostatic energy : -1657891.15410615 Ha -45113513.65353112 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293889 Ha -2.25688202 eV + | Sum of eigenvalues per atom : -26229.47488731 eV + | Total energy (T->0) per atom : -45073.67918701 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919652 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.266 s + | Time get_set_full_local_matrix_scalapack: 1.918692 s + Time summed over all CPUs for getting density from density matrix: real work 18242.040 s, elapsed 20035.360 s + Integration grid: deviation in total charge ( - N_e) = 3.619789E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6842E-03 + | Change of sum of eigenvalues : -0.5676E+00 eV + | Change of total energy : 0.1758E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.117 s 120.079 s + | Charge density update : 43.889 s 43.892 s + | Density mixing & preconditioning : 7.985 s 7.936 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.704 s 8.705 s + | Integration : 24.980 s 24.981 s + | Solution of K.-S. eqns. : 34.420 s 34.424 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240615, Time : 003756.232 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000485221 + | Charge integration error : 0.0000485221 + | Normalization factor for density and gradient : 0.9999999967 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.592070E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148718E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.592375E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144317 eV/Angstrom + | Dipole correction potential jump : -0.15440811 eV + Time summed over all CPUs for potential: real work 4138.740 s, elapsed 4403.854 s + | RMS charge density error from multipole expansion : 0.426156E-01 + | Average real-space part of the electrostatic potential : -0.24842486 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.445 s, elapsed 12732.252 s + | Time get_set_full_local_matrix_scalapack: 1.942418 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.965 s + Finished solving standard eigenproblem + | Time : 21.743 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599623 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089323 eV (relative to internal zero) + | Occupation number: 1.99957002 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227242 eV (relative to internal zero) + | Occupation number: 0.59845243 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862081 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862383 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14515904 Ha -13298343.61205094 eV + | XC energy correction : -34227.92113821 Ha -931389.12272759 eV + | XC potential correction : 44477.84531694 Ha 1210303.75065066 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.09069575 Ha 25880.49461655 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481634 eV + | --------------------------- + | Total energy : -839808.62285758 Ha -22852355.34299318 eV + | Total energy, T -> 0 : -839808.62303458 Ha -22852355.34780953 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321158 Ha -22852355.35262587 eV + + Derived energy quantities: + | Kinetic energy : 852310.46562461 Ha 23192547.79348538 eV + | Electrostatic energy : -1657891.16734398 Ha -45113514.01375097 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293894 Ha -2.25688337 eV + | Sum of eigenvalues per atom : -26229.47457998 eV + | Total energy (T->0) per atom : -45073.67918700 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919650 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.317 s + | Time get_set_full_local_matrix_scalapack: 1.836847 s + Time summed over all CPUs for getting density from density matrix: real work 18238.383 s, elapsed 20029.805 s + Integration grid: deviation in total charge ( - N_e) = 3.474270E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5939E-03 + | Change of sum of eigenvalues : 0.1558E+00 eV + | Change of total energy : 0.6044E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.161 s 120.132 s + | Charge density update : 43.849 s 43.851 s + | Density mixing & preconditioning : 7.987 s 7.947 s + | Hartree multipole update : 0.093 s 0.092 s + | Hartree multipole summation : 8.709 s 8.710 s + | Integration : 24.970 s 24.971 s + | Solution of K.-S. eqns. : 34.498 s 34.504 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240615, Time : 003956.412 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999442872 + | Charge integration error : -0.0000557128 + | Normalization factor for density and gradient : 1.0000000038 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.767855E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148729E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.768212E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144475 eV/Angstrom + | Dipole correction potential jump : -0.15457744 eV + Time summed over all CPUs for potential: real work 4138.286 s, elapsed 4403.891 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842329 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.922 s, elapsed 12734.632 s + | Time get_set_full_local_matrix_scalapack: 1.968696 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.990 s + Finished solving standard eigenproblem + | Time : 21.619 s + Finished back-transformation of eigenvectors + | Time : 3.125 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97600340 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088257 eV (relative to internal zero) + | Occupation number: 1.99956592 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97228622 eV (relative to internal zero) + | Occupation number: 0.59910477 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02859635 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02859936 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14852161 Ha -13298343.70355112 eV + | XC energy correction : -34227.92199315 Ha -931389.14599157 eV + | XC potential correction : 44477.84645007 Ha 1210303.78148489 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.09378035 Ha 25880.57855254 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017698 Ha -0.00481598 eV + | --------------------------- + | Total energy : -839808.62285736 Ha -22852355.34298713 eV + | Total energy, T -> 0 : -839808.62303434 Ha -22852355.34780310 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321133 Ha -22852355.35261908 eV + + Derived energy quantities: + | Kinetic energy : 852310.49327465 Ha 23192548.54588125 eV + | Electrostatic energy : -1657891.19413886 Ha -45113514.74287681 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293853 Ha -2.25687216 eV + | Sum of eigenvalues per atom : -26229.47476046 eV + | Total energy (T->0) per atom : -45073.67918699 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919649 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.261 s + | Time get_set_full_local_matrix_scalapack: 1.913706 s + Time summed over all CPUs for getting density from density matrix: real work 18238.351 s, elapsed 20025.484 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3431E-03 + | Change of sum of eigenvalues : -0.9150E-01 eV + | Change of total energy : 0.6057E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.128 s 120.096 s + | Charge density update : 43.862 s 43.864 s + | Density mixing & preconditioning : 7.987 s 7.942 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.712 s 8.712 s + | Integration : 24.974 s 24.976 s + | Solution of K.-S. eqns. : 34.454 s 34.460 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240615, Time : 004156.557 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000092305 + | Charge integration error : 0.0000092305 + | Normalization factor for density and gradient : 0.9999999994 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.617312E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148733E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.617128E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144530 eV/Angstrom + | Dipole correction potential jump : -0.15463642 eV + Time summed over all CPUs for potential: real work 4138.803 s, elapsed 4447.731 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842312 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.169 s, elapsed 12731.695 s + | Time get_set_full_local_matrix_scalapack: 1.994128 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.947 s + Finished solving standard eigenproblem + | Time : 21.581 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97598925 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089251 eV (relative to internal zero) + | Occupation number: 1.99957146 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227250 eV (relative to internal zero) + | Occupation number: 0.59914601 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862002 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862302 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14082378 Ha -13298343.49408266 eV + | XC energy correction : -34227.92202634 Ha -931389.14689486 eV + | XC potential correction : 44477.84649673 Ha 1210303.78275463 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08606911 Ha 25880.36871917 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017699 Ha -0.00481601 eV + | --------------------------- + | Total energy : -839808.62285730 Ha -22852355.34298559 eV + | Total energy, T -> 0 : -839808.62303429 Ha -22852355.34780160 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321127 Ha -22852355.35261760 eV + + Derived energy quantities: + | Kinetic energy : 852310.49953066 Ha 23192548.71611581 eV + | Electrostatic energy : -1657891.20036162 Ha -45113514.91220654 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293808 Ha -2.25686009 eV + | Sum of eigenvalues per atom : -26229.47434730 eV + | Total energy (T->0) per atom : -45073.67918699 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.289 s + | Time get_set_full_local_matrix_scalapack: 1.884458 s + Time summed over all CPUs for getting density from density matrix: real work 18233.442 s, elapsed 20038.323 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2411E-03 + | Change of sum of eigenvalues : 0.2095E+00 eV + | Change of total energy : 0.1546E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.161 s 120.126 s + | Charge density update : 43.885 s 43.887 s + | Density mixing & preconditioning : 7.992 s 7.946 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.794 s 8.795 s + | Integration : 24.968 s 24.969 s + | Solution of K.-S. eqns. : 34.368 s 34.375 s + | Total energy evaluation : 0.018 s 0.015 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240615, Time : 004356.733 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999815637 + | Charge integration error : -0.0000184363 + | Normalization factor for density and gradient : 1.0000000013 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.348240E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148733E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.348214E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144430 eV/Angstrom + | Dipole correction potential jump : -0.15452936 eV + Time summed over all CPUs for potential: real work 4139.585 s, elapsed 4404.396 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842292 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.433 s, elapsed 12731.580 s + | Time get_set_full_local_matrix_scalapack: 1.930982 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.995 s + Finished solving standard eigenproblem + | Time : 21.568 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97598799 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089641 eV (relative to internal zero) + | Occupation number: 1.99957264 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97226639 eV (relative to internal zero) + | Occupation number: 0.59867059 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863002 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863304 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.13801493 Ha -13298343.41764983 eV + | XC energy correction : -34227.92198719 Ha -931389.14582953 eV + | XC potential correction : 44477.84645100 Ha 1210303.78151023 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08326688 Ha 25880.29246664 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481643 eV + | --------------------------- + | Total energy : -839808.62285726 Ha -22852355.34298436 eV + | Total energy, T -> 0 : -839808.62303426 Ha -22852355.34780079 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321126 Ha -22852355.35261722 eV + + Derived energy quantities: + | Kinetic energy : 852310.49923412 Ha 23192548.70804672 eV + | Electrostatic energy : -1657891.20010419 Ha -45113514.90520155 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293765 Ha -2.25684837 eV + | Sum of eigenvalues per atom : -26229.47419655 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.259 s + | Time get_set_full_local_matrix_scalapack: 1.889745 s + Time summed over all CPUs for getting density from density matrix: real work 18236.902 s, elapsed 20006.579 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2026E-03 + | Change of sum of eigenvalues : 0.7643E-01 eV + | Change of total energy : 0.1223E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.946 s 119.911 s + | Charge density update : 43.799 s 43.801 s + | Density mixing & preconditioning : 7.983 s 7.938 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.711 s 8.712 s + | Integration : 24.968 s 24.970 s + | Solution of K.-S. eqns. : 34.344 s 34.350 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240615, Time : 004556.693 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999988241 + | Charge integration error : -0.0000011759 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.111232E-10 + | Sum of charges compensated after spline to logarithmic grids = -0.148729E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.111250E-10 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144539 eV/Angstrom + | Dipole correction potential jump : -0.15464610 eV + Time summed over all CPUs for potential: real work 4139.625 s, elapsed 4402.422 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842253 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.380 s, elapsed 12732.529 s + | Time get_set_full_local_matrix_scalapack: 1.934117 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.007 s + Finished solving standard eigenproblem + | Time : 21.541 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599236 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089253 eV (relative to internal zero) + | Occupation number: 1.99957075 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227379 eV (relative to internal zero) + | Occupation number: 0.59896838 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02861873 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862175 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14350273 Ha -13298343.56698042 eV + | XC energy correction : -34227.92187707 Ha -931389.14283295 eV + | XC potential correction : 44477.84631516 Ha 1210303.77781383 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08878036 Ha 25880.44249603 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017699 Ha -0.00481625 eV + | --------------------------- + | Total energy : -839808.62285730 Ha -22852355.34298538 eV + | Total energy, T -> 0 : -839808.62303429 Ha -22852355.34780163 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321128 Ha -22852355.35261787 eV + + Derived energy quantities: + | Kinetic energy : 852310.49128547 Ha 23192548.49175270 eV + | Electrostatic energy : -1657891.19226569 Ha -45113514.69190513 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293738 Ha -2.25684103 eV + | Sum of eigenvalues per atom : -26229.47449109 eV + | Total energy (T->0) per atom : -45073.67918699 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.844955 s + Time summed over all CPUs for getting density from density matrix: real work 18233.839 s, elapsed 20004.893 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1549E-03 + | Change of sum of eigenvalues : -0.1493E+00 eV + | Change of total energy : -0.1020E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.892 s 119.857 s + | Charge density update : 43.775 s 43.778 s + | Density mixing & preconditioning : 7.984 s 7.940 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.706 s 8.706 s + | Integration : 24.970 s 24.972 s + | Solution of K.-S. eqns. : 34.316 s 34.320 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240615, Time : 004756.600 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999929483 + | Charge integration error : -0.0000070517 + | Normalization factor for density and gradient : 1.0000000005 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.337916E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148729E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.337524E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144620 eV/Angstrom + | Dipole correction potential jump : -0.15473220 eV + Time summed over all CPUs for potential: real work 4138.306 s, elapsed 4400.193 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842231 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.915 s, elapsed 12735.626 s + | Time get_set_full_local_matrix_scalapack: 1.972677 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.005 s + Finished solving standard eigenproblem + | Time : 21.575 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97597693 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00089907 eV (relative to internal zero) + | Occupation number: 1.99957575 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97225883 eV (relative to internal zero) + | Occupation number: 0.59901428 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02864024 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02864325 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.13719403 Ha -13298343.39531206 eV + | XC energy correction : -34227.92163758 Ha -931389.13631603 eV + | XC potential correction : 44477.84601103 Ha 1210303.76953796 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08253629 Ha 25880.27258610 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017699 Ha -0.00481613 eV + | --------------------------- + | Total energy : -839808.62285732 Ha -22852355.34298589 eV + | Total energy, T -> 0 : -839808.62303430 Ha -22852355.34780202 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321129 Ha -22852355.35261815 eV + + Derived energy quantities: + | Kinetic energy : 852310.48742236 Ha 23192548.38663232 eV + | Electrostatic energy : -1657891.18864210 Ha -45113514.59330218 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293671 Ha -2.25682259 eV + | Sum of eigenvalues per atom : -26229.47415249 eV + | Total energy (T->0) per atom : -45073.67918699 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919649 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.268 s + | Time get_set_full_local_matrix_scalapack: 1.928070 s + Time summed over all CPUs for getting density from density matrix: real work 18237.764 s, elapsed 19996.896 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1437E-03 + | Change of sum of eigenvalues : 0.1717E+00 eV + | Change of total energy : -0.5100E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.045 s 120.012 s + | Charge density update : 43.838 s 43.841 s + | Density mixing & preconditioning : 7.998 s 7.951 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.701 s 8.702 s + | Integration : 24.976 s 24.978 s + | Solution of K.-S. eqns. : 34.391 s 34.395 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240615, Time : 004956.661 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999467811 + | Charge integration error : -0.0000532189 + | Normalization factor for density and gradient : 1.0000000036 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.706397E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148732E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.706292E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144394 eV/Angstrom + | Dipole correction potential jump : -0.15449116 eV + Time summed over all CPUs for potential: real work 4138.368 s, elapsed 4403.038 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842175 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.759 s, elapsed 12746.638 s + | Time get_set_full_local_matrix_scalapack: 1.977416 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.942 s + Finished solving standard eigenproblem + | Time : 21.765 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599906 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090502 eV (relative to internal zero) + | Occupation number: 1.99957207 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227400 eV (relative to internal zero) + | Occupation number: 0.59833036 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863102 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863404 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14371707 Ha -13298343.57281307 eV + | XC energy correction : -34227.92188891 Ha -931389.14315506 eV + | XC potential correction : 44477.84634836 Ha 1210303.77871721 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08897344 Ha 25880.44775004 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017701 Ha -0.00481659 eV + | --------------------------- + | Total energy : -839808.62285720 Ha -22852355.34298275 eV + | Total energy, T -> 0 : -839808.62303421 Ha -22852355.34779934 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321121 Ha -22852355.35261593 eV + + Derived energy quantities: + | Kinetic energy : 852310.49646820 Ha 23192548.63278196 eV + | Electrostatic energy : -1657891.19743649 Ha -45113514.83260965 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293605 Ha -2.25680474 eV + | Sum of eigenvalues per atom : -26229.47450259 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.299 s + | Time get_set_full_local_matrix_scalapack: 1.874752 s + Time summed over all CPUs for getting density from density matrix: real work 18236.008 s, elapsed 20001.596 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1616E-03 + | Change of sum of eigenvalues : -0.1775E+00 eV + | Change of total energy : 0.3139E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.236 s 120.214 s + | Charge density update : 43.828 s 43.830 s + | Density mixing & preconditioning : 7.990 s 7.950 s + | Hartree multipole update : 0.095 s 0.096 s + | Hartree multipole summation : 8.721 s 8.721 s + | Integration : 25.013 s 25.015 s + | Solution of K.-S. eqns. : 34.537 s 34.542 s + | Total energy evaluation : 0.008 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240615, Time : 005156.931 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999982968 + | Charge integration error : -0.0000017032 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.591182E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148734E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.593888E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144463 eV/Angstrom + | Dipole correction potential jump : -0.15456411 eV + Time summed over all CPUs for potential: real work 4138.539 s, elapsed 4402.858 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842155 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.783 s, elapsed 12732.921 s + | Time get_set_full_local_matrix_scalapack: 1.953886 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.957 s + Finished solving standard eigenproblem + | Time : 21.608 s + Finished back-transformation of eigenvectors + | Time : 3.140 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97600120 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090516 eV (relative to internal zero) + | Occupation number: 1.99957162 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227992 eV (relative to internal zero) + | Occupation number: 0.59870148 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862525 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862826 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14591670 Ha -13298343.63266800 eV + | XC energy correction : -34227.92200957 Ha -931389.14643837 eV + | XC potential correction : 44477.84650786 Ha 1210303.78305744 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.09113424 Ha 25880.50654841 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481638 eV + | --------------------------- + | Total energy : -839808.62285719 Ha -22852355.34298239 eV + | Total energy, T -> 0 : -839808.62303419 Ha -22852355.34779876 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321118 Ha -22852355.35261515 eV + + Derived energy quantities: + | Kinetic energy : 852310.50013870 Ha 23192548.73266136 eV + | Electrostatic energy : -1657891.20098631 Ha -45113514.92920538 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293598 Ha -2.25680283 eV + | Sum of eigenvalues per atom : -26229.47462065 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.290 s + | Time get_set_full_local_matrix_scalapack: 1.904049 s + Time summed over all CPUs for getting density from density matrix: real work 18237.660 s, elapsed 20044.807 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8281E-04 + | Change of sum of eigenvalues : -0.5985E-01 eV + | Change of total energy : 0.3643E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.156 s 120.120 s + | Charge density update : 43.916 s 43.918 s + | Density mixing & preconditioning : 7.990 s 7.943 s + | Hartree multipole update : 0.096 s 0.097 s + | Hartree multipole summation : 8.720 s 8.720 s + | Integration : 24.973 s 24.974 s + | Solution of K.-S. eqns. : 34.412 s 34.416 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240615, Time : 005357.101 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999763577 + | Charge integration error : -0.0000236423 + | Normalization factor for density and gradient : 1.0000000016 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.490467E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.490663E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144282 eV/Angstrom + | Dipole correction potential jump : -0.15437134 eV + Time summed over all CPUs for potential: real work 4138.488 s, elapsed 4402.154 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842136 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.027 s, elapsed 12738.747 s + | Time get_set_full_local_matrix_scalapack: 1.955732 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.583 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97600576 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090934 eV (relative to internal zero) + | Occupation number: 1.99957153 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227803 eV (relative to internal zero) + | Occupation number: 0.59806810 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863131 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863434 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14324826 Ha -13298343.56005587 eV + | XC energy correction : -34227.92217998 Ha -931389.15107555 eV + | XC potential correction : 44477.84673317 Ha 1210303.78918841 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08841096 Ha 25880.43244400 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017701 Ha -0.00481677 eV + | --------------------------- + | Total energy : -839808.62285713 Ha -22852355.34298088 eV + | Total energy, T -> 0 : -839808.62303414 Ha -22852355.34779764 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321116 Ha -22852355.35261441 eV + + Derived energy quantities: + | Kinetic energy : 852310.50618939 Ha 23192548.89730919 eV + | Electrostatic energy : -1657891.20686654 Ha -45113515.08921452 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293569 Ha -2.25679486 eV + | Sum of eigenvalues per atom : -26229.47447743 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.268 s + | Time get_set_full_local_matrix_scalapack: 1.907707 s + Time summed over all CPUs for getting density from density matrix: real work 18230.527 s, elapsed 20015.281 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6009E-04 + | Change of sum of eigenvalues : 0.7261E-01 eV + | Change of total energy : 0.1511E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.034 s 119.998 s + | Charge density update : 43.843 s 43.845 s + | Density mixing & preconditioning : 7.985 s 7.938 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.714 s 8.715 s + | Integration : 24.982 s 24.984 s + | Solution of K.-S. eqns. : 34.370 s 34.375 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240615, Time : 005557.149 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000035123 + | Charge integration error : 0.0000035123 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.373408E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.372886E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144364 eV/Angstrom + | Dipole correction potential jump : -0.15445842 eV + Time summed over all CPUs for potential: real work 4139.183 s, elapsed 4403.927 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842128 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.932 s, elapsed 12732.915 s + | Time get_set_full_local_matrix_scalapack: 1.994287 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.972 s + Finished solving standard eigenproblem + | Time : 21.560 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97600476 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090678 eV (relative to internal zero) + | Occupation number: 1.99957118 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97228097 eV (relative to internal zero) + | Occupation number: 0.59845505 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862582 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862883 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14450872 Ha -13298343.59435471 eV + | XC energy correction : -34227.92222690 Ha -931389.15235224 eV + | XC potential correction : 44477.84679506 Ha 1210303.79087245 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08965645 Ha 25880.46633561 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481653 eV + | --------------------------- + | Total energy : -839808.62285713 Ha -22852355.34298077 eV + | Total energy, T -> 0 : -839808.62303413 Ha -22852355.34779730 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321114 Ha -22852355.35261384 eV + + Derived energy quantities: + | Kinetic energy : 852310.50749730 Ha 23192548.93289918 eV + | Electrostatic energy : -1657891.20812753 Ha -45113515.12352771 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293573 Ha -2.25679616 eV + | Sum of eigenvalues per atom : -26229.47454508 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.888647 s + Time summed over all CPUs for getting density from density matrix: real work 18234.940 s, elapsed 20033.391 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1058E-03 + | Change of sum of eigenvalues : -0.3430E-01 eV + | Change of total energy : 0.1077E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.036 s 120.001 s + | Charge density update : 43.874 s 43.877 s + | Density mixing & preconditioning : 7.986 s 7.941 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.709 s 8.709 s + | Integration : 24.971 s 24.973 s + | Solution of K.-S. eqns. : 34.357 s 34.360 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240615, Time : 005757.199 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001115 + | Charge integration error : 0.0000001115 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.624266E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.620650E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144394 eV/Angstrom + | Dipole correction potential jump : -0.15449082 eV + Time summed over all CPUs for potential: real work 4138.715 s, elapsed 4403.821 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842127 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.734 s, elapsed 12735.586 s + | Time get_set_full_local_matrix_scalapack: 1.958221 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.550 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599819 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090540 eV (relative to internal zero) + | Occupation number: 1.99957236 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227515 eV (relative to internal zero) + | Occupation number: 0.59852908 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863025 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863326 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14138264 Ha -13298343.50928998 eV + | XC energy correction : -34227.92221589 Ha -931389.15205266 eV + | XC potential correction : 44477.84678139 Ha 1210303.79050053 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08653303 Ha 25880.38134318 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481647 eV + | --------------------------- + | Total energy : -839808.62285713 Ha -22852355.34298080 eV + | Total energy, T -> 0 : -839808.62303413 Ha -22852355.34779727 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321113 Ha -22852355.35261374 eV + + Derived energy quantities: + | Kinetic energy : 852310.50820451 Ha 23192548.95214328 eV + | Electrostatic energy : -1657891.20884575 Ha -45113515.14307141 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679512 eV + | Sum of eigenvalues per atom : -26229.47437730 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.273 s + | Time get_set_full_local_matrix_scalapack: 1.888191 s + Time summed over all CPUs for getting density from density matrix: real work 18234.156 s, elapsed 20022.345 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4415E-04 + | Change of sum of eigenvalues : 0.8506E-01 eV + | Change of total energy : -0.2851E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.980 s 119.946 s + | Charge density update : 43.839 s 43.841 s + | Density mixing & preconditioning : 7.984 s 7.940 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 8.708 s 8.708 s + | Integration : 24.977 s 24.978 s + | Solution of K.-S. eqns. : 34.334 s 34.338 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240615, Time : 005957.192 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999971712 + | Charge integration error : -0.0000028288 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.713504E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.713638E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144421 eV/Angstrom + | Dipole correction potential jump : -0.15451914 eV + Time summed over all CPUs for potential: real work 4139.530 s, elapsed 4683.164 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842121 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.926 s, elapsed 12734.678 s + | Time get_set_full_local_matrix_scalapack: 1.976621 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.975 s + Finished solving standard eigenproblem + | Time : 21.643 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599837 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090309 eV (relative to internal zero) + | Occupation number: 1.99957179 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227661 eV (relative to internal zero) + | Occupation number: 0.59865403 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862648 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862949 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14148974 Ha -13298343.51220413 eV + | XC energy correction : -34227.92229708 Ha -931389.15426190 eV + | XC potential correction : 44477.84688780 Ha 1210303.79339608 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08661492 Ha 25880.38357128 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481640 eV + | --------------------------- + | Total energy : -839808.62285712 Ha -22852355.34298055 eV + | Total energy, T -> 0 : -839808.62303412 Ha -22852355.34779696 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321112 Ha -22852355.35261336 eV + + Derived energy quantities: + | Kinetic energy : 852310.51026680 Ha 23192549.00826109 eV + | Electrostatic energy : -1657891.21082684 Ha -45113515.19697974 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293571 Ha -2.25679548 eV + | Sum of eigenvalues per atom : -26229.47438305 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.268 s + | Time get_set_full_local_matrix_scalapack: 1.927422 s + Time summed over all CPUs for getting density from density matrix: real work 18234.346 s, elapsed 20016.648 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3246E-04 + | Change of sum of eigenvalues : -0.2914E-02 eV + | Change of total energy : 0.2439E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.665 s 120.633 s + | Charge density update : 43.866 s 43.869 s + | Density mixing & preconditioning : 7.994 s 7.951 s + | Hartree multipole update : 0.089 s 0.088 s + | Hartree multipole summation : 9.254 s 9.255 s + | Integration : 24.974 s 24.976 s + | Solution of K.-S. eqns. : 34.438 s 34.442 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240615, Time : 010157.873 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000292 + | Charge integration error : 0.0000000292 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.334714E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.339043E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144401 eV/Angstrom + | Dipole correction potential jump : -0.15449874 eV + Time summed over all CPUs for potential: real work 4138.015 s, elapsed 4394.146 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842130 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.627 s, elapsed 12728.382 s + | Time get_set_full_local_matrix_scalapack: 1.962718 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.002 s + Finished solving standard eigenproblem + | Time : 21.715 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599816 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090421 eV (relative to internal zero) + | Occupation number: 1.99957210 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227544 eV (relative to internal zero) + | Occupation number: 0.59856025 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862877 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863178 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14076340 Ha -13298343.49243952 eV + | XC energy correction : -34227.92228301 Ha -931389.15387915 eV + | XC potential correction : 44477.84686854 Ha 1210303.79287184 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08589378 Ha 25880.36394805 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839808.62285712 Ha -22852355.34298064 eV + | Total energy, T -> 0 : -839808.62303412 Ha -22852355.34779710 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321113 Ha -22852355.35261355 eV + + Derived energy quantities: + | Kinetic energy : 852310.50961207 Ha 23192548.99044486 eV + | Electrostatic energy : -1657891.21018618 Ha -45113515.17954636 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679512 eV + | Sum of eigenvalues per atom : -26229.47434406 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.278 s + | Time get_set_full_local_matrix_scalapack: 1.869374 s + Time summed over all CPUs for getting density from density matrix: real work 18240.336 s, elapsed 20048.055 s + Integration grid: deviation in total charge ( - N_e) = 3.583409E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3769E-04 + | Change of sum of eigenvalues : 0.1976E-01 eV + | Change of total energy : -0.8870E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.196 s 120.161 s + | Charge density update : 43.880 s 43.882 s + | Density mixing & preconditioning : 7.990 s 7.946 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.699 s 8.699 s + | Integration : 24.962 s 24.964 s + | Solution of K.-S. eqns. : 34.521 s 34.527 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240615, Time : 010358.077 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999990071 + | Charge integration error : -0.0000009929 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.268340E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.268113E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144386 eV/Angstrom + | Dipole correction potential jump : -0.15448188 eV + Time summed over all CPUs for potential: real work 4138.199 s, elapsed 4395.331 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842136 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.801 s, elapsed 12731.458 s + | Time get_set_full_local_matrix_scalapack: 1.967080 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.983 s + Finished solving standard eigenproblem + | Time : 21.617 s + Finished back-transformation of eigenvectors + | Time : 3.109 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599904 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090483 eV (relative to internal zero) + | Occupation number: 1.99957204 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227574 eV (relative to internal zero) + | Occupation number: 0.59850351 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862909 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863210 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14092530 Ha -13298343.49684509 eV + | XC energy correction : -34227.92227918 Ha -931389.15377483 eV + | XC potential correction : 44477.84686288 Ha 1210303.79271790 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08605750 Ha 25880.36840331 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481649 eV + | --------------------------- + | Total energy : -839808.62285712 Ha -22852355.34298058 eV + | Total energy, T -> 0 : -839808.62303412 Ha -22852355.34779707 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321113 Ha -22852355.35261356 eV + + Derived energy quantities: + | Kinetic energy : 852310.50982212 Ha 23192548.99616062 eV + | Electrostatic energy : -1657891.21040006 Ha -45113515.18536636 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679524 eV + | Sum of eigenvalues per atom : -26229.47435275 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.279 s + | Time get_set_full_local_matrix_scalapack: 1.898364 s + Time summed over all CPUs for getting density from density matrix: real work 18239.390 s, elapsed 20010.219 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2314E-04 + | Change of sum of eigenvalues : -0.4406E-02 eV + | Change of total energy : 0.6336E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.050 s 120.018 s + | Charge density update : 43.831 s 43.834 s + | Density mixing & preconditioning : 7.983 s 7.943 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.692 s 8.693 s + | Integration : 24.968 s 24.969 s + | Solution of K.-S. eqns. : 34.429 s 34.436 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240615, Time : 010558.144 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999991029 + | Charge integration error : -0.0000008971 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.419651E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148738E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.419233E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144384 eV/Angstrom + | Dipole correction potential jump : -0.15447979 eV + Time summed over all CPUs for potential: real work 4137.932 s, elapsed 4392.874 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842142 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.720 s, elapsed 12729.826 s + | Time get_set_full_local_matrix_scalapack: 1.976026 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.985 s + Finished solving standard eigenproblem + | Time : 21.605 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97600043 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090546 eV (relative to internal zero) + | Occupation number: 1.99957186 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227724 eV (relative to internal zero) + | Occupation number: 0.59851373 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862822 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863123 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14153709 Ha -13298343.51349265 eV + | XC energy correction : -34227.92230830 Ha -931389.15456729 eV + | XC potential correction : 44477.84689974 Ha 1210303.79372104 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08666156 Ha 25880.38484044 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481649 eV + | --------------------------- + | Total energy : -839808.62285711 Ha -22852355.34298032 eV + | Total energy, T -> 0 : -839808.62303411 Ha -22852355.34779681 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321112 Ha -22852355.35261329 eV + + Derived energy quantities: + | Kinetic energy : 852310.51197096 Ha 23192549.05463354 eV + | Electrostatic energy : -1657891.21251977 Ha -45113515.24304657 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293572 Ha -2.25679589 eV + | Sum of eigenvalues per atom : -26229.47438559 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.287 s + | Time get_set_full_local_matrix_scalapack: 1.902437 s + Time summed over all CPUs for getting density from density matrix: real work 18236.658 s, elapsed 20044.715 s + Integration grid: deviation in total charge ( - N_e) = 3.819878E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2068E-04 + | Change of sum of eigenvalues : -0.1665E-01 eV + | Change of total energy : 0.2598E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.102 s 120.065 s + | Charge density update : 43.912 s 43.914 s + | Density mixing & preconditioning : 7.983 s 7.938 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.687 s 8.688 s + | Integration : 24.965 s 24.966 s + | Solution of K.-S. eqns. : 34.410 s 34.415 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240615, Time : 010758.258 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000013223 + | Charge integration error : 0.0000013223 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.636158E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148739E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.636105E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144396 eV/Angstrom + | Dipole correction potential jump : -0.15449332 eV + Time summed over all CPUs for potential: real work 4139.004 s, elapsed 4401.625 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842147 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.522 s, elapsed 12730.888 s + | Time get_set_full_local_matrix_scalapack: 1.994707 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.997 s + Finished solving standard eigenproblem + | Time : 21.617 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97600004 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090555 eV (relative to internal zero) + | Occupation number: 1.99957197 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227733 eV (relative to internal zero) + | Occupation number: 0.59856121 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862822 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863124 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14148317 Ha -13298343.51202532 eV + | XC energy correction : -34227.92233093 Ha -931389.15518304 eV + | XC potential correction : 44477.84692842 Ha 1210303.79450129 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08660160 Ha 25880.38320886 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839808.62285710 Ha -22852355.34298006 eV + | Total energy, T -> 0 : -839808.62303410 Ha -22852355.34779652 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321110 Ha -22852355.35261298 eV + + Derived energy quantities: + | Kinetic energy : 852310.51390467 Ha 23192549.10725261 eV + | Electrostatic energy : -1657891.21443084 Ha -45113515.29504963 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293575 Ha -2.25679650 eV + | Sum of eigenvalues per atom : -26229.47438269 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.289 s + | Time get_set_full_local_matrix_scalapack: 1.907505 s + Time summed over all CPUs for getting density from density matrix: real work 18236.495 s, elapsed 19961.172 s + Integration grid: deviation in total charge ( - N_e) = 3.983587E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1820E-04 + | Change of sum of eigenvalues : 0.1467E-02 eV + | Change of total energy : 0.2534E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.003 s 119.969 s + | Charge density update : 43.757 s 43.760 s + | Density mixing & preconditioning : 7.981 s 7.936 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.704 s 8.705 s + | Integration : 24.967 s 24.968 s + | Solution of K.-S. eqns. : 34.455 s 34.458 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240615, Time : 010958.276 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000005926 + | Charge integration error : 0.0000005926 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.239282E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148739E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.238748E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144396 eV/Angstrom + | Dipole correction potential jump : -0.15449267 eV + Time summed over all CPUs for potential: real work 4139.148 s, elapsed 4405.945 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842151 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.232 s, elapsed 12730.398 s + | Time get_set_full_local_matrix_scalapack: 2.002148 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.021 s + Finished solving standard eigenproblem + | Time : 21.617 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599953 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090535 eV (relative to internal zero) + | Occupation number: 1.99957204 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227666 eV (relative to internal zero) + | Occupation number: 0.59854557 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862868 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863170 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14103646 Ha -13298343.49986988 eV + | XC energy correction : -34227.92234365 Ha -931389.15552930 eV + | XC potential correction : 44477.84694447 Ha 1210303.79493812 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08615157 Ha 25880.37096297 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481647 eV + | --------------------------- + | Total energy : -839808.62285710 Ha -22852355.34297996 eV + | Total energy, T -> 0 : -839808.62303410 Ha -22852355.34779643 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321110 Ha -22852355.35261290 eV + + Derived energy quantities: + | Kinetic energy : 852310.51485492 Ha 23192549.13311022 eV + | Electrostatic energy : -1657891.21536836 Ha -45113515.32056088 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293575 Ha -2.25679667 eV + | Sum of eigenvalues per atom : -26229.47435872 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.265 s + | Time get_set_full_local_matrix_scalapack: 1.924305 s + Time summed over all CPUs for getting density from density matrix: real work 18237.608 s, elapsed 19982.603 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1445E-04 + | Change of sum of eigenvalues : 0.1216E-01 eV + | Change of total energy : 0.1014E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.072 s 120.036 s + | Charge density update : 43.791 s 43.794 s + | Density mixing & preconditioning : 7.982 s 7.936 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.713 s 8.713 s + | Integration : 24.966 s 24.967 s + | Solution of K.-S. eqns. : 34.479 s 34.484 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240615, Time : 011158.356 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999990887 + | Charge integration error : -0.0000009113 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.194817E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148739E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.194951E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144402 eV/Angstrom + | Dipole correction potential jump : -0.15449975 eV + Time summed over all CPUs for potential: real work 4137.999 s, elapsed 4403.520 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842151 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.364 s, elapsed 12735.298 s + | Time get_set_full_local_matrix_scalapack: 1.973139 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.972 s + Finished solving standard eigenproblem + | Time : 21.630 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599818 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090456 eV (relative to internal zero) + | Occupation number: 1.99957217 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227547 eV (relative to internal zero) + | Occupation number: 0.59856125 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862910 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863211 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14028672 Ha -13298343.47946842 eV + | XC energy correction : -34227.92235668 Ha -931389.15588364 eV + | XC potential correction : 44477.84696145 Ha 1210303.79540015 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08539787 Ha 25880.35045384 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481645 eV + | --------------------------- + | Total energy : -839808.62285710 Ha -22852355.34297995 eV + | Total energy, T -> 0 : -839808.62303410 Ha -22852355.34779640 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321110 Ha -22852355.35261286 eV + + Derived energy quantities: + | Kinetic energy : 852310.51567932 Ha 23192549.15554316 eV + | Electrostatic energy : -1657891.21617974 Ha -45113515.34263947 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293575 Ha -2.25679654 eV + | Sum of eigenvalues per atom : -26229.47431848 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.854032 s + Time summed over all CPUs for getting density from density matrix: real work 18237.709 s, elapsed 20017.921 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1227E-04 + | Change of sum of eigenvalues : 0.2040E-01 eV + | Change of total energy : 0.1584E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.034 s 120.005 s + | Charge density update : 43.816 s 43.819 s + | Density mixing & preconditioning : 7.983 s 7.942 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.708 s 8.708 s + | Integration : 24.976 s 24.977 s + | Solution of K.-S. eqns. : 34.414 s 34.418 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240615, Time : 011358.408 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999972858 + | Charge integration error : -0.0000027142 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.364734E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.364163E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144378 eV/Angstrom + | Dipole correction potential jump : -0.15447317 eV + Time summed over all CPUs for potential: real work 4138.294 s, elapsed 4406.287 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842153 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.266 s, elapsed 12743.338 s + | Time get_set_full_local_matrix_scalapack: 1.921860 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.745 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599975 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090462 eV (relative to internal zero) + | Occupation number: 1.99957183 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227600 eV (relative to internal zero) + | Occupation number: 0.59845897 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862862 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863164 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14051588 Ha -13298343.48570423 eV + | XC energy correction : -34227.92236822 Ha -931389.15619773 eV + | XC potential correction : 44477.84697638 Ha 1210303.79580643 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08562365 Ha 25880.35659758 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481651 eV + | --------------------------- + | Total energy : -839808.62285709 Ha -22852355.34297981 eV + | Total energy, T -> 0 : -839808.62303410 Ha -22852355.34779633 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321110 Ha -22852355.35261284 eV + + Derived energy quantities: + | Kinetic energy : 852310.51626546 Ha 23192549.17149301 eV + | Electrostatic energy : -1657891.21675434 Ha -45113515.35827510 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293574 Ha -2.25679623 eV + | Sum of eigenvalues per atom : -26229.47433078 eV + | Total energy (T->0) per atom : -45073.67918698 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919648 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.293 s + | Time get_set_full_local_matrix_scalapack: 1.895705 s + Time summed over all CPUs for getting density from density matrix: real work 18243.859 s, elapsed 20005.090 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1249E-04 + | Change of sum of eigenvalues : -0.6236E-02 eV + | Change of total energy : 0.1362E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.159 s 120.126 s + | Charge density update : 43.837 s 43.839 s + | Density mixing & preconditioning : 7.989 s 7.946 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.714 s 8.714 s + | Integration : 24.991 s 24.992 s + | Solution of K.-S. eqns. : 34.488 s 34.493 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240615, Time : 011558.584 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999992320 + | Charge integration error : -0.0000007680 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.678628E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.678358E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144406 eV/Angstrom + | Dipole correction potential jump : -0.15450322 eV + Time summed over all CPUs for potential: real work 4137.569 s, elapsed 4402.348 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842150 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.242 s, elapsed 12737.821 s + | Time get_set_full_local_matrix_scalapack: 1.972554 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.990 s + Finished solving standard eigenproblem + | Time : 21.590 s + Finished back-transformation of eigenvectors + | Time : 3.121 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599923 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090437 eV (relative to internal zero) + | Occupation number: 1.99957189 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227660 eV (relative to internal zero) + | Occupation number: 0.59856983 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862777 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863078 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14075026 Ha -13298343.49208195 eV + | XC energy correction : -34227.92238624 Ha -931389.15668801 eV + | XC potential correction : 44477.84700043 Ha 1210303.79646096 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08585200 Ha 25880.36281130 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481645 eV + | --------------------------- + | Total energy : -839808.62285708 Ha -22852355.34297957 eV + | Total energy, T -> 0 : -839808.62303408 Ha -22852355.34779602 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261247 eV + + Derived energy quantities: + | Kinetic energy : 852310.51744752 Ha 23192549.20365841 eV + | Electrostatic energy : -1657891.21791837 Ha -45113515.38994998 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293571 Ha -2.25679548 eV + | Sum of eigenvalues per atom : -26229.47434336 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.874212 s + Time summed over all CPUs for getting density from density matrix: real work 18240.901 s, elapsed 20006.662 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1971E-04 + | Change of sum of eigenvalues : -0.6378E-02 eV + | Change of total energy : 0.2408E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.062 s 120.026 s + | Charge density update : 43.818 s 43.820 s + | Density mixing & preconditioning : 7.995 s 7.948 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.705 s 8.706 s + | Integration : 24.980 s 24.982 s + | Solution of K.-S. eqns. : 34.424 s 34.428 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240615, Time : 011758.662 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000007714 + | Charge integration error : 0.0000007714 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.262945E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.262706E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144401 eV/Angstrom + | Dipole correction potential jump : -0.15449866 eV + Time summed over all CPUs for potential: real work 4137.972 s, elapsed 4399.831 s + | RMS charge density error from multipole expansion : 0.426153E-01 + | Average real-space part of the electrostatic potential : -0.24842153 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.674 s, elapsed 12735.687 s + | Time get_set_full_local_matrix_scalapack: 1.975172 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.997 s + Finished solving standard eigenproblem + | Time : 21.614 s + Finished back-transformation of eigenvectors + | Time : 3.088 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599850 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090473 eV (relative to internal zero) + | Occupation number: 1.99957214 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227547 eV (relative to internal zero) + | Occupation number: 0.59852996 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862926 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863227 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14029262 Ha -13298343.47962905 eV + | XC energy correction : -34227.92236574 Ha -931389.15613024 eV + | XC potential correction : 44477.84697354 Ha 1210303.79572926 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08540076 Ha 25880.35053228 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481647 eV + | --------------------------- + | Total energy : -839808.62285708 Ha -22852355.34297962 eV + | Total energy, T -> 0 : -839808.62303409 Ha -22852355.34779609 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261256 eV + + Derived energy quantities: + | Kinetic energy : 852310.51701705 Ha 23192549.19194487 eV + | Electrostatic energy : -1657891.21750840 Ha -45113515.37879425 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679521 eV + | Sum of eigenvalues per atom : -26229.47431879 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.889905 s + Time summed over all CPUs for getting density from density matrix: real work 18237.926 s, elapsed 20010.498 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7520E-05 + | Change of sum of eigenvalues : 0.1245E-01 eV + | Change of total energy : -0.4752E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.071 s 120.032 s + | Charge density update : 43.839 s 43.842 s + | Density mixing & preconditioning : 7.988 s 7.940 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.701 s 8.702 s + | Integration : 24.976 s 24.977 s + | Solution of K.-S. eqns. : 34.426 s 34.430 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240615, Time : 011958.744 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999996215 + | Charge integration error : -0.0000003785 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.649235E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.649652E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144403 eV/Angstrom + | Dipole correction potential jump : -0.15450093 eV + Time summed over all CPUs for potential: real work 4138.195 s, elapsed 4405.361 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842151 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11886.928 s, elapsed 12732.893 s + | Time get_set_full_local_matrix_scalapack: 1.993015 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.971 s + Finished solving standard eigenproblem + | Time : 21.567 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599920 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090460 eV (relative to internal zero) + | Occupation number: 1.99957195 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227637 eV (relative to internal zero) + | Occupation number: 0.59854920 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862824 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863125 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14076831 Ha -13298343.49257312 eV + | XC energy correction : -34227.92237169 Ha -931389.15629230 eV + | XC potential correction : 44477.84698149 Ha 1210303.79594540 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08587445 Ha 25880.36342227 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839808.62285708 Ha -22852355.34297962 eV + | Total energy, T -> 0 : -839808.62303409 Ha -22852355.34779609 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261255 eV + + Derived energy quantities: + | Kinetic energy : 852310.51721180 Ha 23192549.19724418 eV + | Electrostatic energy : -1657891.21769719 Ha -45113515.38393150 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679519 eV + | Sum of eigenvalues per atom : -26229.47434433 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.295 s + | Time get_set_full_local_matrix_scalapack: 1.891965 s + Time summed over all CPUs for getting density from density matrix: real work 18231.339 s, elapsed 20012.803 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4964E-05 + | Change of sum of eigenvalues : -0.1294E-01 eV + | Change of total energy : -0.3168E-08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.034 s 119.996 s + | Charge density update : 43.845 s 43.847 s + | Density mixing & preconditioning : 7.993 s 7.946 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.712 s 8.713 s + | Integration : 24.971 s 24.972 s + | Solution of K.-S. eqns. : 34.372 s 34.377 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240615, Time : 012158.795 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000006060 + | Charge integration error : 0.0000006060 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.147807E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.147888E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144404 eV/Angstrom + | Dipole correction potential jump : -0.15450171 eV + Time summed over all CPUs for potential: real work 4138.464 s, elapsed 4404.582 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842152 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.440 s, elapsed 12735.786 s + | Time get_set_full_local_matrix_scalapack: 1.955671 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.974 s + Finished solving standard eigenproblem + | Time : 21.614 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599848 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090451 eV (relative to internal zero) + | Occupation number: 1.99957209 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227554 eV (relative to internal zero) + | Occupation number: 0.59853902 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862897 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863198 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14038070 Ha -13298343.48202573 eV + | XC energy correction : -34227.92236326 Ha -931389.15606290 eV + | XC potential correction : 44477.84697051 Ha 1210303.79564661 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08548939 Ha 25880.35294421 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481647 eV + | --------------------------- + | Total energy : -839808.62285709 Ha -22852355.34297968 eV + | Total energy, T -> 0 : -839808.62303409 Ha -22852355.34779614 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261261 eV + + Derived energy quantities: + | Kinetic energy : 852310.51695687 Ha 23192549.19030707 eV + | Electrostatic energy : -1657891.21745069 Ha -45113515.37722384 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679515 eV + | Sum of eigenvalues per atom : -26229.47432352 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.296 s + | Time get_set_full_local_matrix_scalapack: 1.873304 s + Time summed over all CPUs for getting density from density matrix: real work 18236.105 s, elapsed 20020.596 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3987E-05 + | Change of sum of eigenvalues : 0.1055E-01 eV + | Change of total energy : -0.5385E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.043 s 120.003 s + | Charge density update : 43.841 s 43.843 s + | Density mixing & preconditioning : 7.989 s 7.938 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 24.976 s 24.978 s + | Solution of K.-S. eqns. : 34.386 s 34.392 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240615, Time : 012358.842 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997442 + | Charge integration error : -0.0000002558 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.298046E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.298031E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144406 eV/Angstrom + | Dipole correction potential jump : -0.15450309 eV + Time summed over all CPUs for potential: real work 4137.953 s, elapsed 4404.238 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842151 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.365 s, elapsed 12731.542 s + | Time get_set_full_local_matrix_scalapack: 1.944511 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.968 s + Finished solving standard eigenproblem + | Time : 21.601 s + Finished back-transformation of eigenvectors + | Time : 3.099 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599869 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090427 eV (relative to internal zero) + | Occupation number: 1.99957199 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227584 eV (relative to internal zero) + | Occupation number: 0.59854737 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862844 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863145 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14050431 Ha -13298343.48538931 eV + | XC energy correction : -34227.92236883 Ha -931389.15621446 eV + | XC potential correction : 44477.84697791 Ha 1210303.79584806 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08561117 Ha 25880.35625801 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839808.62285708 Ha -22852355.34297957 eV + | Total energy, T -> 0 : -839808.62303408 Ha -22852355.34779603 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261250 eV + + Derived energy quantities: + | Kinetic energy : 852310.51705648 Ha 23192549.19301759 eV + | Electrostatic energy : -1657891.21754473 Ha -45113515.37978270 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679518 eV + | Sum of eigenvalues per atom : -26229.47433016 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.280 s + | Time get_set_full_local_matrix_scalapack: 1.909529 s + Time summed over all CPUs for getting density from density matrix: real work 18233.914 s, elapsed 20054.822 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3703E-05 + | Change of sum of eigenvalues : -0.3364E-02 eV + | Change of total energy : 0.1077E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.107 s 120.076 s + | Charge density update : 43.932 s 43.935 s + | Density mixing & preconditioning : 7.994 s 7.953 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.710 s 8.710 s + | Integration : 24.969 s 24.970 s + | Solution of K.-S. eqns. : 34.362 s 34.367 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240615, Time : 012558.971 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001808 + | Charge integration error : 0.0000001808 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.679836E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.680095E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144407 eV/Angstrom + | Dipole correction potential jump : -0.15450475 eV + Time summed over all CPUs for potential: real work 4137.892 s, elapsed 4399.515 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842152 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11889.065 s, elapsed 12736.364 s + | Time get_set_full_local_matrix_scalapack: 1.953894 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.991 s + Finished solving standard eigenproblem + | Time : 21.696 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599824 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090411 eV (relative to internal zero) + | Occupation number: 1.99957205 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227537 eV (relative to internal zero) + | Occupation number: 0.59854548 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862874 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863175 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14030736 Ha -13298343.48003003 eV + | XC energy correction : -34227.92236072 Ha -931389.15599361 eV + | XC potential correction : 44477.84696730 Ha 1210303.79555943 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08541671 Ha 25880.35096641 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839808.62285709 Ha -22852355.34297967 eV + | Total energy, T -> 0 : -839808.62303409 Ha -22852355.34779613 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261260 eV + + Derived energy quantities: + | Kinetic energy : 852310.51682720 Ha 23192549.18677874 eV + | Electrostatic energy : -1657891.21732357 Ha -45113515.37376480 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679521 eV + | Sum of eigenvalues per atom : -26229.47431959 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.291 s + | Time get_set_full_local_matrix_scalapack: 1.898621 s + Time summed over all CPUs for getting density from density matrix: real work 18230.561 s, elapsed 20018.739 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3087E-05 + | Change of sum of eigenvalues : 0.5359E-02 eV + | Change of total energy : -0.9820E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.158 s 120.120 s + | Charge density update : 43.863 s 43.866 s + | Density mixing & preconditioning : 7.988 s 7.939 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.703 s 8.704 s + | Integration : 24.978 s 24.978 s + | Solution of K.-S. eqns. : 34.489 s 34.493 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240615, Time : 012759.140 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998316 + | Charge integration error : -0.0000001684 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.505582E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.505423E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144407 eV/Angstrom + | Dipole correction potential jump : -0.15450519 eV + Time summed over all CPUs for potential: real work 4137.536 s, elapsed 4403.233 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842152 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11888.266 s, elapsed 12731.102 s + | Time get_set_full_local_matrix_scalapack: 1.972048 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.952 s + Finished solving standard eigenproblem + | Time : 21.629 s + Finished back-transformation of eigenvectors + | Time : 3.131 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599818 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090404 eV (relative to internal zero) + | Occupation number: 1.99957205 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227532 eV (relative to internal zero) + | Occupation number: 0.59854724 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862872 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863173 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14030142 Ha -13298343.47986845 eV + | XC energy correction : -34227.92235787 Ha -931389.15591611 eV + | XC potential correction : 44477.84696359 Ha 1210303.79545845 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08541163 Ha 25880.35082831 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839808.62285709 Ha -22852355.34297966 eV + | Total energy, T -> 0 : -839808.62303409 Ha -22852355.34779613 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261259 eV + + Derived energy quantities: + | Kinetic energy : 852310.51674896 Ha 23192549.18464965 eV + | Electrostatic energy : -1657891.21724818 Ha -45113515.37171321 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679525 eV + | Sum of eigenvalues per atom : -26229.47431927 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.897787 s + Time summed over all CPUs for getting density from density matrix: real work 18236.538 s, elapsed 19999.094 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2264E-05 + | Change of sum of eigenvalues : 0.1616E-03 eV + | Change of total energy : 0.3168E-08 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.050 s 120.023 s + | Charge density & force component update : 43.821 s 43.823 s + | Density mixing : 7.980 s 7.933 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.708 s 8.708 s + | Hartree pot. SCF incomplete forces : 18.109 s 18.110 s + | Integration : 24.967 s 24.969 s + | Solution of K.-S. eqns. : 34.433 s 34.437 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.417 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 70 + + Date : 20240615, Time : 012959.209 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999998628 + | Charge integration error : -0.0000001372 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.329290E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.327248E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144410 eV/Angstrom + | Dipole correction potential jump : -0.15450779 eV + Time summed over all CPUs for potential: real work 12424.528 s, elapsed 13401.121 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842152 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11887.961 s, elapsed 12725.295 s + | Time get_set_full_local_matrix_scalapack: 1.934362 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.001 s + Finished solving standard eigenproblem + | Time : 21.600 s + Finished back-transformation of eigenvectors + | Time : 3.098 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599894 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090412 eV (relative to internal zero) + | Occupation number: 1.99957190 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227629 eV (relative to internal zero) + | Occupation number: 0.59856707 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862783 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863085 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14085860 Ha -13298343.49503012 eV + | XC energy correction : -34227.92235555 Ha -931389.15585289 eV + | XC potential correction : 44477.84696061 Ha 1210303.79537729 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08596947 Ha 25880.36600793 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481645 eV + | --------------------------- + | Total energy : -839808.62285709 Ha -22852355.34297966 eV + | Total energy, T -> 0 : -839808.62303409 Ha -22852355.34779611 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261256 eV + + Derived energy quantities: + | Kinetic energy : 852310.51658246 Ha 23192549.18011881 eV + | Electrostatic energy : -1657891.21708400 Ha -45113515.36724558 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679529 eV + | Sum of eigenvalues per atom : -26229.47434917 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.869596 s + Time summed over all CPUs for getting density from density matrix: real work 18234.069 s, elapsed 20046.477 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.830360 s + Evaluating density matrix + Finished density matrix calculation + | Time : 82.068 s + | Time get_set_full_local_matrix_scalapack: 2.075500 s + Integration grid: deviation in total charge ( - N_e) = 3.783498E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.709333E-05 0.121292E+00 0.196083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.209373E-09 -0.137237E-03 0.460070E-02 + Hartree pot. SCF incomplete : 0.687554E-06 0.621499E-06 0.309879E-05 + Pulay + GGA : 0.699820E-05 -0.118490E+00 -0.197158E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.592214E-06 0.266580E-02 -0.613831E-02 + atom # 2 + Hellmann-Feynman : 0.828321E-01 0.478381E-01 0.146114E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461501E-03 -0.307401E-03 0.511645E-03 + Hartree pot. SCF incomplete : 0.106057E-05 0.626879E-06 0.120384E-05 + Pulay + GGA : -0.791107E-01 -0.456930E-01 -0.146688E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.326092E-02 0.183833E-02 -0.569047E-01 + atom # 3 + Hellmann-Feynman : -0.166776E-04 0.156094E+00 -0.458994E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118951E-08 0.370987E-04 -0.139284E-03 + Hartree pot. SCF incomplete : -0.436671E-06 -0.182199E-06 0.570761E-05 + Pulay + GGA : 0.175010E-04 -0.155997E+00 0.458912E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.387970E-06 0.133527E-03 -0.141759E-03 + atom # 4 + Hellmann-Feynman : -0.200350E-04 -0.567480E-04 -0.177214E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.220906E-08 0.122588E-06 -0.153639E-02 + Hartree pot. SCF incomplete : -0.181619E-06 -0.101285E-06 0.194472E-05 + Pulay + GGA : 0.197451E-04 0.152868E-04 0.149525E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.469258E-06 -0.414399E-04 -0.292228E-01 + atom # 5 + Hellmann-Feynman : 0.791750E-01 0.455950E-01 -0.698618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.309747E-05 0.308170E-05 -0.147805E-04 + Hartree pot. SCF incomplete : 0.893077E-06 0.508952E-06 0.129890E-05 + Pulay + GGA : -0.764450E-01 -0.440351E-01 0.652740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.273407E-02 0.156352E-02 -0.458915E-01 + atom # 6 + Hellmann-Feynman : -0.470469E-05 0.116061E-02 0.532680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.329355E-07 0.130068E-04 0.113753E-03 + Hartree pot. SCF incomplete : 0.986605E-06 0.199521E-05 -0.307099E-05 + Pulay + GGA : 0.507251E-05 -0.931859E-03 -0.533050E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.132149E-05 0.243750E-03 -0.259314E-03 + atom # 7 + Hellmann-Feynman : -0.263423E-04 -0.132046E-03 0.560905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.448885E-08 0.350232E-06 0.237146E-03 + Hartree pot. SCF incomplete : -0.507764E-06 -0.305862E-06 0.168041E-05 + Pulay + GGA : 0.271279E-04 0.136306E-03 -0.560789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.273319E-06 0.430441E-05 0.354955E-03 + atom # 8 + Hellmann-Feynman : 0.317718E-01 0.182102E-01 -0.527646E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109496E-04 0.635494E-05 -0.149091E-03 + Hartree pot. SCF incomplete : -0.267194E-05 -0.154195E-05 -0.228959E-05 + Pulay + GGA : -0.316297E-01 -0.181202E-01 0.527301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.150394E-03 0.948787E-04 -0.496283E-03 + atom # 9 + Hellmann-Feynman : -0.171824E-04 0.201055E+00 0.662207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247653E-07 -0.965264E-05 0.350950E-03 + Hartree pot. SCF incomplete : -0.106674E-05 -0.252011E-05 -0.184347E-05 + Pulay + GGA : 0.185381E-04 -0.200754E+00 -0.665344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.313784E-06 0.288499E-03 -0.278767E-02 + atom # 10 + Hellmann-Feynman : -0.223921E-05 -0.533622E-04 -0.434111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.321903E-08 -0.429778E-06 -0.257456E-03 + Hartree pot. SCF incomplete : -0.429088E-06 -0.228469E-06 -0.363214E-05 + Pulay + GGA : 0.351575E-05 0.708051E-04 0.432511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.850664E-06 0.167847E-04 -0.186052E-02 + atom # 11 + Hellmann-Feynman : 0.385495E-01 0.222382E-01 0.143765E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278931E-04 -0.172695E-04 -0.152056E-03 + Hartree pot. SCF incomplete : 0.272753E-05 0.152180E-05 -0.991133E-06 + Pulay + GGA : -0.383220E-01 -0.220928E-01 -0.145820E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.202300E-03 0.129651E-03 -0.220815E-02 + atom # 12 + Hellmann-Feynman : 0.423478E-03 -0.526700E+01 -0.523647E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109993E-05 0.124563E-01 0.167372E-01 + Hartree pot. SCF incomplete : 0.482677E-06 -0.997679E-06 0.286046E-05 + Pulay + GGA : -0.554422E-03 0.525533E+01 0.530766E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.129361E-03 0.786990E-03 0.879295E-01 + atom # 13 + Hellmann-Feynman : -0.109592E-03 -0.409346E-03 0.590582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117790E-06 0.135878E-05 0.157788E-02 + Hartree pot. SCF incomplete : -0.222084E-06 -0.120018E-06 -0.817285E-05 + Pulay + GGA : 0.109765E-03 0.369760E-03 -0.595845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.166709E-06 -0.383473E-04 -0.369313E-02 + atom # 14 + Hellmann-Feynman : -0.790480E-01 -0.460331E-01 -0.247293E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873560E-03 -0.494266E-03 -0.132807E-01 + Hartree pot. SCF incomplete : -0.390349E-06 -0.198822E-06 -0.421278E-05 + Pulay + GGA : 0.828292E-01 0.481652E-01 0.252857E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.290726E-02 0.163758E-02 0.423542E-01 + atom # 15 + Hellmann-Feynman : -0.100465E+00 0.112902E+00 0.197643E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189701E-03 -0.234015E-03 0.489629E-02 + Hartree pot. SCF incomplete : 0.614511E-07 0.168110E-05 0.122227E-05 + Pulay + GGA : 0.963611E-01 -0.107859E+00 -0.198571E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.391394E-02 0.481053E-02 -0.438386E-02 + atom # 16 + Hellmann-Feynman : -0.160922E-04 0.119193E+00 0.143917E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500309E-07 -0.719742E-03 -0.992869E-03 + Hartree pot. SCF incomplete : 0.515284E-07 0.223093E-05 -0.171029E-06 + Pulay + GGA : 0.151485E-04 -0.113029E+00 -0.144528E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.842151E-06 0.544602E-02 -0.621177E-01 + atom # 17 + Hellmann-Feynman : -0.720969E-01 -0.201082E-01 -0.106515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113496E-04 0.211261E-04 -0.100108E-03 + Hartree pot. SCF incomplete : -0.727944E-06 -0.422338E-06 0.583724E-05 + Pulay + GGA : 0.720476E-01 0.201403E-01 0.106520E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.386679E-04 0.528164E-04 -0.893740E-04 + atom # 18 + Hellmann-Feynman : -0.645756E-01 0.506142E-01 -0.184053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360792E-05 0.202230E-04 -0.155158E-02 + Hartree pot. SCF incomplete : -0.674582E-06 0.336532E-06 0.271466E-05 + Pulay + GGA : 0.622012E-01 -0.480347E-01 0.152315E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.237874E-02 0.260013E-02 -0.332869E-01 + atom # 19 + Hellmann-Feynman : -0.128249E-04 0.102859E-01 -0.645191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154625E-07 0.215775E-04 -0.526051E-05 + Hartree pot. SCF incomplete : 0.691335E-07 0.134093E-05 0.311659E-05 + Pulay + GGA : 0.116452E-04 -0.926290E-02 0.601081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.112603E-05 0.104590E-02 -0.441125E-01 + atom # 20 + Hellmann-Feynman : -0.607332E-01 -0.625165E-01 0.496944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542021E-05 0.207006E-05 0.112919E-03 + Hartree pot. SCF incomplete : 0.433006E-05 0.214631E-05 -0.133908E-05 + Pulay + GGA : 0.605871E-01 0.628646E-01 -0.496776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.136315E-03 0.352313E-03 0.280080E-03 + atom # 21 + Hellmann-Feynman : -0.327734E-01 0.145704E-01 0.497498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733096E-05 -0.648129E-05 0.205942E-03 + Hartree pot. SCF incomplete : 0.146398E-06 -0.124231E-05 0.761317E-06 + Pulay + GGA : 0.326769E-01 -0.144676E-01 -0.497346E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.103749E-03 0.951127E-04 0.359195E-03 + atom # 22 + Hellmann-Feynman : -0.222059E-05 -0.444277E-01 -0.505603E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355484E-08 -0.777030E-05 -0.141367E-03 + Hartree pot. SCF incomplete : 0.870670E-06 0.872720E-06 0.571916E-06 + Pulay + GGA : 0.773856E-06 0.446743E-01 0.505273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.579618E-06 0.239714E-03 -0.470925E-03 + atom # 23 + Hellmann-Feynman : 0.910933E-01 0.279973E-01 0.782228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108362E-04 -0.232995E-04 0.351600E-03 + Hartree pot. SCF incomplete : 0.444068E-06 -0.293629E-06 -0.295126E-05 + Pulay + GGA : -0.910263E-01 -0.276126E-01 -0.783925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.782838E-04 0.361041E-03 -0.134852E-02 + atom # 24 + Hellmann-Feynman : 0.392587E-01 -0.427912E-01 -0.514553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233174E-04 -0.176431E-05 -0.245713E-03 + Hartree pot. SCF incomplete : -0.493810E-06 0.434144E-06 -0.393498E-05 + Pulay + GGA : -0.393586E-01 0.431324E-01 0.513585E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.771218E-04 0.339934E-03 -0.121738E-02 + atom # 25 + Hellmann-Feynman : 0.714546E-05 -0.602583E-01 0.901838E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110847E-07 -0.179655E-04 -0.166040E-03 + Hartree pot. SCF incomplete : 0.387777E-05 0.482044E-05 -0.116644E-05 + Pulay + GGA : -0.111234E-04 0.608585E-01 -0.916274E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.890822E-07 0.587038E-03 -0.161085E-02 + atom # 26 + Hellmann-Feynman : 0.183061E+00 -0.367129E+00 -0.145676E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189528E-02 -0.744430E-03 0.446812E-02 + Hartree pot. SCF incomplete : 0.201498E-05 -0.226210E-06 0.401799E-05 + Pulay + GGA : -0.187489E+00 0.373910E+00 0.146456E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.253097E-02 0.603696E-02 0.824515E-01 + atom # 27 + Hellmann-Feynman : -0.761388E-01 0.277633E+00 0.249067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115720E-03 0.163825E-03 0.206042E-02 + Hartree pot. SCF incomplete : 0.671969E-06 0.810693E-07 -0.632371E-05 + Pulay + GGA : 0.760917E-01 -0.277889E+00 -0.255147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.693040E-04 -0.923407E-04 -0.402521E-02 + atom # 28 + Hellmann-Feynman : 0.546944E-04 -0.912460E+00 -0.120380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161514E-05 0.239441E-03 -0.465701E-02 + Hartree pot. SCF incomplete : 0.642854E-06 -0.482431E-06 -0.465395E-05 + Pulay + GGA : -0.305568E-04 0.912501E+00 0.126241E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.263956E-04 0.279491E-03 0.539488E-01 + atom # 29 + Hellmann-Feynman : -0.147932E-02 0.173436E-01 0.191270E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225080E-03 -0.408960E-04 0.534013E-02 + Hartree pot. SCF incomplete : -0.486042E-06 -0.311409E-06 0.435682E-06 + Pulay + GGA : 0.104955E-02 -0.172528E-01 -0.192141E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.205177E-03 0.495990E-04 -0.337737E-02 + atom # 30 + Hellmann-Feynman : -0.253489E-01 0.132867E+00 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414546E-04 -0.765450E-03 -0.200945E-02 + Hartree pot. SCF incomplete : 0.110419E-06 0.213570E-05 0.325583E-05 + Pulay + GGA : 0.235300E-01 -0.127686E+00 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.177738E-02 0.441776E-02 -0.679126E-01 + atom # 31 + Hellmann-Feynman : 0.580851E-01 -0.209858E-01 -0.144725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769217E-05 0.480752E-05 -0.812514E-04 + Hartree pot. SCF incomplete : -0.253879E-07 -0.210878E-06 0.617192E-05 + Pulay + GGA : -0.580876E-01 0.210054E-01 0.144683E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.512853E-05 0.242268E-04 -0.117175E-03 + atom # 32 + Hellmann-Feynman : -0.253552E-01 0.500360E-01 -0.207022E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261970E-04 0.132008E-04 -0.153549E-02 + Hartree pot. SCF incomplete : -0.594717E-06 -0.111572E-06 0.313591E-05 + Pulay + GGA : 0.240748E-01 -0.488114E-01 0.176629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.130720E-02 0.123767E-02 -0.319245E-01 + atom # 33 + Hellmann-Feynman : -0.391473E-02 0.641820E-01 -0.667344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137072E-05 -0.981204E-06 0.560767E-05 + Hartree pot. SCF incomplete : 0.455897E-06 0.143176E-06 0.233834E-05 + Pulay + GGA : 0.521738E-02 -0.628794E-01 0.625049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.130173E-02 0.130182E-02 -0.422875E-01 + atom # 34 + Hellmann-Feynman : 0.286131E-01 0.215360E-01 0.537492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126244E-05 0.190465E-04 0.883093E-04 + Hartree pot. SCF incomplete : 0.303376E-05 0.134972E-06 -0.209698E-05 + Pulay + GGA : -0.288159E-01 -0.213975E-01 -0.536791E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.201060E-03 0.157676E-03 0.787122E-03 + atom # 35 + Hellmann-Feynman : 0.145393E-01 -0.516552E-02 0.452636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374116E-05 -0.155566E-04 0.172920E-03 + Hartree pot. SCF incomplete : -0.109392E-05 0.325746E-06 0.357952E-06 + Pulay + GGA : -0.146476E-01 0.527033E-02 -0.452356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.113152E-03 0.895813E-04 0.453400E-03 + atom # 36 + Hellmann-Feynman : -0.502416E-01 0.332512E-01 -0.453960E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407785E-05 -0.382451E-05 -0.122307E-03 + Hartree pot. SCF incomplete : 0.120508E-05 0.742810E-06 -0.157605E-06 + Pulay + GGA : 0.501413E-01 -0.330091E-01 0.453896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.103251E-03 0.239008E-03 -0.186767E-03 + atom # 37 + Hellmann-Feynman : 0.671921E-01 -0.102132E+00 0.593085E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118524E-04 0.117412E-05 0.256468E-03 + Hartree pot. SCF incomplete : -0.186511E-05 -0.188377E-06 -0.211278E-05 + Pulay + GGA : -0.671538E-01 0.102330E+00 -0.593627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.482817E-04 0.199606E-03 -0.288175E-03 + atom # 38 + Hellmann-Feynman : -0.840343E-02 0.568415E-01 -0.490296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603758E-05 -0.103458E-04 -0.229849E-03 + Hartree pot. SCF incomplete : 0.267605E-06 -0.100058E-05 -0.392844E-05 + Pulay + GGA : 0.823253E-02 -0.564824E-01 0.490575E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.164592E-03 0.347699E-03 0.454319E-04 + atom # 39 + Hellmann-Feynman : -0.104867E+00 0.437285E-01 0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178416E-04 0.229360E-05 -0.128094E-03 + Hartree pot. SCF incomplete : 0.575078E-05 0.113098E-05 -0.191149E-05 + Pulay + GGA : 0.104730E+00 -0.431604E-01 -0.151933E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.149953E-03 0.571497E-03 -0.315737E-03 + atom # 40 + Hellmann-Feynman : 0.224973E-01 -0.104598E+00 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516689E-04 -0.364450E-04 0.635535E-02 + Hartree pot. SCF incomplete : 0.571111E-06 -0.121217E-05 0.528286E-05 + Pulay + GGA : -0.219390E-01 0.104306E+00 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.507172E-03 -0.329242E-03 0.887363E-01 + atom # 41 + Hellmann-Feynman : 0.928091E-01 -0.180659E+00 0.265267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186006E-04 0.613593E-05 0.183952E-02 + Hartree pot. SCF incomplete : -0.254498E-06 0.366756E-06 -0.561511E-05 + Pulay + GGA : -0.925741E-01 0.180708E+00 -0.270271E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.216127E-03 0.556959E-04 -0.316957E-02 + atom # 42 + Hellmann-Feynman : 0.273716E-01 -0.961892E-01 -0.211070E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.959292E-03 0.849458E-03 -0.696693E-02 + Hartree pot. SCF incomplete : 0.285540E-06 0.118270E-06 -0.766515E-05 + Pulay + GGA : -0.282290E-01 0.949790E-01 0.217545E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.102161E-03 -0.360659E-03 0.577787E-01 + atom # 43 + Hellmann-Feynman : 0.140898E-01 -0.971428E-02 0.191288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.933357E-04 0.186788E-03 0.533981E-02 + Hartree pot. SCF incomplete : -0.511499E-06 -0.251850E-06 0.434508E-06 + Pulay + GGA : -0.142226E-01 0.929340E-02 -0.192158E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.399112E-04 -0.234343E-03 -0.336456E-02 + atom # 44 + Hellmann-Feynman : 0.427422E-01 0.248056E-01 0.142741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200501E-03 -0.156583E-03 -0.301949E-02 + Hartree pot. SCF incomplete : -0.472576E-07 -0.115074E-07 0.758256E-05 + Pulay + GGA : -0.412015E-01 -0.239179E-01 -0.143416E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.134021E-02 0.731130E-03 -0.705491E-01 + atom # 45 + Hellmann-Feynman : 0.108898E-01 0.607750E-01 -0.144601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760477E-05 0.549444E-05 -0.813331E-04 + Hartree pot. SCF incomplete : -0.194920E-06 0.932254E-07 0.616801E-05 + Pulay + GGA : -0.108790E-01 -0.607834E-01 0.144562E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.182470E-04 -0.279062E-05 -0.114421E-03 + atom # 46 + Hellmann-Feynman : -0.309270E-01 -0.178297E-01 -0.192853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433754E-06 -0.929297E-07 -0.151742E-02 + Hartree pot. SCF incomplete : -0.125002E-06 -0.929844E-07 0.223410E-05 + Pulay + GGA : 0.286851E-01 0.164901E-01 0.165095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224249E-02 -0.133979E-02 -0.292733E-01 + atom # 47 + Hellmann-Feynman : 0.798899E-02 0.464778E-02 -0.757784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430096E-05 -0.128397E-05 0.197234E-04 + Hartree pot. SCF incomplete : -0.256547E-06 -0.133838E-06 0.188260E-05 + Pulay + GGA : -0.683800E-02 -0.399314E-02 0.713912E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.114643E-02 0.653222E-03 -0.438508E-01 + atom # 48 + Hellmann-Feynman : 0.328633E-01 0.140719E-01 0.537523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159771E-04 -0.103694E-04 0.884005E-04 + Hartree pot. SCF incomplete : 0.168146E-05 0.258225E-05 -0.217687E-05 + Pulay + GGA : -0.328664E-01 -0.142977E-01 -0.536818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.145620E-04 -0.233633E-03 0.791049E-03 + atom # 49 + Hellmann-Feynman : -0.230691E-01 -0.132427E-01 0.461985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680856E-05 -0.350585E-05 0.205746E-03 + Hartree pot. SCF incomplete : -0.503112E-06 -0.320651E-06 0.796811E-06 + Pulay + GGA : 0.229415E-01 0.131793E-01 -0.461645E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.134903E-03 -0.672585E-04 0.546718E-03 + atom # 50 + Hellmann-Feynman : 0.959327E-01 0.554351E-01 -0.467410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914648E-05 -0.517041E-05 -0.116258E-03 + Hartree pot. SCF incomplete : -0.270548E-05 -0.154445E-05 -0.322684E-05 + Pulay + GGA : -0.959453E-01 -0.554315E-01 0.467244E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.244151E-04 -0.316738E-05 -0.285539E-03 + atom # 51 + Hellmann-Feynman : -0.549275E-01 0.109195E+00 0.593213E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.728100E-05 0.942309E-05 0.256314E-03 + Hartree pot. SCF incomplete : -0.109677E-05 -0.160449E-05 -0.206857E-05 + Pulay + GGA : 0.550869E-01 -0.109237E+00 -0.593752E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : 0.165609E-03 -0.342108E-04 -0.285005E-03 + atom # 52 + Hellmann-Feynman : 0.439658E-01 0.255081E-01 -0.464220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184710E-04 0.975093E-05 -0.294872E-03 + Hartree pot. SCF incomplete : -0.900307E-06 -0.496784E-06 -0.333506E-05 + Pulay + GGA : -0.440990E-01 -0.255604E-01 0.465042E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.115697E-03 -0.430057E-04 0.524179E-03 + atom # 53 + Hellmann-Feynman : 0.316605E-01 0.183417E-01 0.178339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477717E-05 0.151657E-05 -0.149444E-03 + Hartree pot. SCF incomplete : 0.368824E-05 0.210521E-05 -0.360198E-05 + Pulay + GGA : -0.316523E-01 -0.183169E-01 -0.178095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.166920E-04 0.283755E-04 0.916817E-04 + atom # 54 + Hellmann-Feynman : -0.792309E-01 0.716710E-01 -0.141855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.871694E-04 0.307199E-04 0.633973E-02 + Hartree pot. SCF incomplete : -0.777827E-06 0.117369E-05 0.527882E-05 + Pulay + GGA : 0.792363E-01 -0.710358E-01 0.142679E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.824586E-04 0.667127E-03 0.887471E-01 + atom # 55 + Hellmann-Feynman : 0.259026E-01 0.148437E-01 0.190751E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348050E-04 -0.211180E-04 0.200872E-02 + Hartree pot. SCF incomplete : -0.339627E-06 -0.174382E-06 -0.394917E-05 + Pulay + GGA : -0.257533E-01 -0.147300E-01 -0.195153E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.114130E-03 0.924166E-04 -0.239710E-02 + atom # 56 + Hellmann-Feynman : -0.413568E-01 -0.241472E-01 -0.174963E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.555211E-03 0.330624E-03 -0.662317E-02 + Hartree pot. SCF incomplete : 0.536803E-06 0.346580E-06 -0.106719E-04 + Pulay + GGA : 0.408984E-01 0.238228E-01 0.181490E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : 0.973436E-04 0.652829E-05 0.586366E-01 + atom # 57 + Hellmann-Feynman : 0.472623E-01 -0.143228E+00 0.197644E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914511E-04 0.252430E-03 0.489651E-02 + Hartree pot. SCF incomplete : 0.149359E-05 -0.790570E-06 0.120946E-05 + Pulay + GGA : -0.449502E-01 0.137152E+00 -0.198573E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.222214E-02 -0.582416E-02 -0.438528E-02 + atom # 58 + Hellmann-Feynman : 0.102518E+00 -0.879971E-01 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.606780E-03 0.356957E-03 -0.200938E-02 + Hartree pot. SCF incomplete : 0.191537E-05 -0.965394E-06 0.326036E-05 + Pulay + GGA : -0.989362E-01 0.838315E-01 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.297655E-02 -0.380964E-02 -0.679153E-01 + atom # 59 + Hellmann-Feynman : -0.536534E-01 -0.524434E-01 -0.106462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234955E-04 0.647008E-06 -0.999869E-04 + Hartree pot. SCF incomplete : -0.721670E-06 -0.382171E-06 0.581794E-05 + Pulay + GGA : 0.536546E-01 0.523850E-01 0.106468E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.239825E-04 -0.580604E-04 -0.880786E-04 + atom # 60 + Hellmann-Feynman : 0.303682E-01 -0.468743E-01 -0.207218E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171063E-05 -0.290723E-04 -0.153540E-02 + Hartree pot. SCF incomplete : -0.377450E-06 -0.444499E-06 0.310583E-05 + Pulay + GGA : -0.299224E-01 0.450937E-01 0.176822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.443745E-03 -0.181017E-02 -0.319290E-01 + atom # 61 + Hellmann-Feynman : 0.535732E-01 -0.353356E-01 -0.667523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250741E-05 0.139219E-05 0.583183E-05 + Hartree pot. SCF incomplete : 0.335812E-06 0.311740E-06 0.234778E-05 + Pulay + GGA : -0.517846E-01 0.357980E-01 0.625218E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.178646E-02 0.464184E-03 -0.422969E-01 + atom # 62 + Hellmann-Feynman : -0.847212E-01 -0.213144E-01 0.496974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471226E-05 0.423052E-05 0.113782E-03 + Hartree pot. SCF incomplete : 0.395711E-05 0.268368E-05 -0.139550E-05 + Pulay + GGA : 0.849416E-01 0.210177E-01 -0.496806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.229120E-03 -0.289822E-03 0.280442E-03 + atom # 63 + Hellmann-Feynman : 0.263419E-02 0.153420E-01 0.452674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153685E-04 0.524423E-05 0.173066E-03 + Hartree pot. SCF incomplete : -0.342837E-06 -0.113379E-05 0.394195E-06 + Pulay + GGA : -0.260514E-02 -0.154807E-01 -0.452389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.133444E-04 -0.134587E-03 0.457993E-03 + atom # 64 + Hellmann-Feynman : 0.374167E-02 -0.601662E-01 -0.454010E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.482082E-05 -0.175774E-05 -0.122064E-03 + Hartree pot. SCF incomplete : 0.117328E-05 0.654958E-06 -0.108404E-06 + Pulay + GGA : -0.359860E-02 0.599696E-01 0.453951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.139423E-03 -0.197795E-03 -0.181250E-03 + atom # 65 + Hellmann-Feynman : 0.697831E-01 0.648224E-01 0.782248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176391E-04 0.253193E-04 0.349747E-03 + Hartree pot. SCF incomplete : -0.701870E-07 0.614019E-06 -0.299018E-05 + Pulay + GGA : -0.694622E-01 -0.649472E-01 -0.783917E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.303251E-03 -0.988804E-04 -0.132216E-02 + atom # 66 + Hellmann-Feynman : 0.449574E-01 -0.356546E-01 -0.490326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539677E-05 0.107721E-04 -0.229073E-03 + Hartree pot. SCF incomplete : -0.728822E-06 0.702533E-06 -0.385659E-05 + Pulay + GGA : -0.447435E-01 0.353372E-01 0.490606E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.207784E-03 -0.305959E-03 0.463018E-04 + atom # 67 + Hellmann-Feynman : -0.144467E-01 -0.112721E+00 0.151740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.768082E-05 -0.160642E-04 -0.128989E-03 + Hartree pot. SCF incomplete : 0.394839E-05 0.453198E-05 -0.202839E-05 + Pulay + GGA : 0.148474E-01 0.112326E+00 -0.151929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.396961E-03 -0.406947E-03 -0.319834E-03 + atom # 68 + Hellmann-Feynman : -0.226642E+00 0.341698E+00 -0.145667E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314893E-03 0.207382E-02 0.444227E-02 + Hartree pot. SCF incomplete : 0.818799E-06 0.181931E-05 0.404242E-05 + Pulay + GGA : 0.230274E+00 -0.348818E+00 0.146448E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.394820E-02 -0.504364E-02 0.825139E-01 + atom # 69 + Hellmann-Feynman : -0.110088E+00 0.170762E+00 0.265490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118775E-05 -0.214629E-04 0.183933E-02 + Hartree pot. SCF incomplete : 0.160108E-06 -0.402556E-06 -0.559373E-05 + Pulay + GGA : 0.110204E+00 -0.170537E+00 -0.270505E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : 0.114935E-03 0.203077E-03 -0.318149E-02 + atom # 70 + Hellmann-Feynman : -0.694312E-01 0.713761E-01 -0.211066E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119794E-02 0.434551E-03 -0.697944E-02 + Hartree pot. SCF incomplete : 0.287432E-06 0.164331E-06 -0.765639E-05 + Pulay + GGA : 0.679823E-01 -0.715939E-01 0.217542E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.250683E-03 0.216901E-03 0.577693E-01 + atom # 71 + Hellmann-Feynman : 0.104985E+00 -0.604189E-01 0.196078E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102582E-03 0.403161E-04 0.460098E-02 + Hartree pot. SCF incomplete : 0.857683E-06 0.286554E-06 0.308937E-05 + Pulay + GGA : -0.102556E+00 0.590176E-01 -0.197153E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.232715E-02 -0.136069E-02 -0.614428E-02 + atom # 72 + Hellmann-Feynman : 0.103220E+00 -0.595737E-01 0.143916E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588651E-03 0.298889E-03 -0.993559E-03 + Hartree pot. SCF incomplete : 0.199433E-05 -0.107332E-05 -0.184567E-06 + Pulay + GGA : -0.978863E-01 0.564841E-01 -0.144527E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.474751E-02 -0.279170E-02 -0.621222E-01 + atom # 73 + Hellmann-Feynman : 0.135177E+00 -0.781464E-01 -0.459091E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315131E-04 -0.172891E-04 -0.139324E-03 + Hartree pot. SCF incomplete : -0.328041E-06 -0.291214E-06 0.570182E-05 + Pulay + GGA : -0.135095E+00 0.781003E-01 0.459035E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.112569E-03 -0.636249E-04 -0.139313E-03 + atom # 74 + Hellmann-Feynman : 0.116492E-01 -0.814192E-01 -0.183879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156385E-04 -0.129893E-04 -0.155142E-02 + Hartree pot. SCF incomplete : -0.620261E-07 -0.752305E-06 0.272887E-05 + Pulay + GGA : -0.105597E-01 0.780066E-01 0.152146E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.110507E-02 -0.342635E-02 -0.332815E-01 + atom # 75 + Hellmann-Feynman : 0.877252E-02 -0.512325E-02 -0.645179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174366E-04 -0.874800E-05 -0.491364E-05 + Hartree pot. SCF incomplete : 0.118022E-05 -0.619252E-06 0.314063E-05 + Pulay + GGA : -0.787609E-02 0.459582E-02 0.601070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.915042E-03 -0.536799E-03 -0.441107E-01 + atom # 76 + Hellmann-Feynman : 0.101734E-02 -0.530756E-03 0.532815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110744E-04 -0.629349E-05 0.114162E-03 + Hartree pot. SCF incomplete : 0.213539E-05 -0.168362E-06 -0.302836E-05 + Pulay + GGA : -0.826057E-03 0.434585E-03 -0.533191E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.204495E-03 -0.102633E-03 -0.264155E-03 + atom # 77 + Hellmann-Feynman : -0.368857E-02 -0.356374E-01 0.497464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924027E-05 -0.247637E-05 0.206243E-03 + Hartree pot. SCF incomplete : -0.956114E-06 0.773510E-06 0.754598E-06 + Pulay + GGA : 0.372432E-02 0.355098E-01 -0.497309E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.255485E-04 -0.129277E-03 0.361975E-03 + atom # 78 + Hellmann-Feynman : -0.386154E-01 0.223637E-01 -0.505662E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646645E-05 0.388679E-05 -0.140950E-03 + Hartree pot. SCF incomplete : 0.118460E-05 0.319544E-06 0.537554E-06 + Pulay + GGA : 0.388251E-01 -0.224760E-01 0.505336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.204473E-03 -0.108095E-03 -0.466706E-03 + atom # 79 + Hellmann-Feynman : 0.174392E+00 -0.100774E+00 0.662256E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.861582E-05 0.811337E-05 0.352316E-03 + Hartree pot. SCF incomplete : -0.265345E-05 0.355006E-06 -0.189427E-05 + Pulay + GGA : -0.174142E+00 0.100606E+00 -0.665371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.238470E-03 -0.159661E-03 -0.276385E-02 + atom # 80 + Hellmann-Feynman : -0.173513E-01 0.554347E-01 -0.514624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105181E-04 0.215936E-04 -0.244702E-03 + Hartree pot. SCF incomplete : 0.126067E-06 -0.671783E-06 -0.395816E-05 + Pulay + GGA : 0.175891E-01 -0.556869E-01 0.513658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.248510E-03 -0.231259E-03 -0.121479E-02 + atom # 81 + Hellmann-Feynman : -0.522991E-01 0.302858E-01 0.901041E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154639E-04 0.910273E-05 -0.164748E-03 + Hartree pot. SCF incomplete : 0.593778E-05 0.851871E-06 -0.104927E-05 + Pulay + GGA : 0.528036E-01 -0.305827E-01 -0.915413E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.494989E-03 -0.286926E-03 -0.160295E-02 + atom # 82 + Hellmann-Feynman : -0.456191E+01 0.263423E+01 -0.523836E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107823E-01 -0.619643E-02 0.167507E-01 + Hartree pot. SCF incomplete : -0.656196E-06 0.886097E-06 0.287839E-05 + Pulay + GGA : 0.455186E+01 -0.262845E+01 0.530958E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.734447E-03 -0.420146E-03 0.879678E-01 + atom # 83 + Hellmann-Feynman : 0.202940E+00 -0.204769E+00 0.248951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198648E-03 0.246424E-04 0.205521E-02 + Hartree pot. SCF incomplete : 0.397649E-06 0.504927E-06 -0.631755E-05 + Pulay + GGA : -0.203219E+00 0.204859E+00 -0.255016E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.798925E-04 0.115251E-03 -0.401568E-02 + atom # 84 + Hellmann-Feynman : -0.789851E+00 0.455799E+00 -0.120361E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200548E-03 -0.917584E-04 -0.465955E-02 + Hartree pot. SCF incomplete : -0.844035E-07 0.767592E-06 -0.464800E-05 + Pulay + GGA : 0.789885E+00 -0.455851E+00 0.126222E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.234265E-03 -0.143189E-03 0.539461E-01 + atom # 85 + Hellmann-Feynman : 0.146868E+00 0.848834E-01 0.194701E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311862E-03 -0.198799E-03 0.486916E-02 + Hartree pot. SCF incomplete : 0.137091E-05 0.806917E-06 0.268475E-05 + Pulay + GGA : -0.140491E+00 -0.812015E-01 -0.195839E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.606627E-02 0.348385E-02 -0.651361E-02 + atom # 86 + Hellmann-Feynman : 0.149487E+00 -0.208787E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706464E-03 -0.208534E-03 -0.123417E-02 + Hartree pot. SCF incomplete : 0.199233E-05 0.847426E-06 0.373006E-05 + Pulay + GGA : -0.142602E+00 0.204323E-01 -0.145038E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.618083E-02 -0.654028E-03 -0.631798E-01 + atom # 87 + Hellmann-Feynman : -0.151981E-02 -0.811045E-03 -0.832648E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281024E-04 0.169606E-04 -0.109113E-03 + Hartree pot. SCF incomplete : -0.348364E-06 -0.225614E-06 0.570173E-05 + Pulay + GGA : 0.158210E-02 0.849467E-03 0.832771E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.900382E-04 0.551565E-04 -0.910875E-04 + atom # 88 + Hellmann-Feynman : 0.761345E-01 0.304833E-01 -0.184060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192224E-04 -0.677727E-05 -0.155160E-02 + Hartree pot. SCF incomplete : 0.536739E-06 0.314467E-06 0.196912E-05 + Pulay + GGA : -0.726785E-01 -0.297825E-01 0.152321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.347586E-02 0.694304E-03 -0.332885E-01 + atom # 89 + Hellmann-Feynman : 0.537986E-01 -0.122486E-01 -0.646413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268462E-04 0.133378E-04 0.881218E-06 + Hartree pot. SCF incomplete : 0.141488E-05 0.601888E-06 0.328983E-05 + Pulay + GGA : -0.522336E-01 0.114147E-01 0.604691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.159325E-02 -0.819943E-03 -0.417170E-01 + atom # 90 + Hellmann-Feynman : -0.759953E-01 -0.439120E-01 0.515381E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100752E-04 0.581431E-05 0.124084E-03 + Hartree pot. SCF incomplete : 0.718799E-05 0.425589E-05 0.426521E-06 + Pulay + GGA : 0.761841E-01 0.440273E-01 -0.515235E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.206131E-03 0.125316E-03 0.270073E-03 + atom # 91 + Hellmann-Feynman : 0.289437E-01 0.210064E-01 0.497509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197190E-05 0.100130E-04 0.206036E-03 + Hartree pot. SCF incomplete : -0.220118E-05 -0.573499E-06 0.641876E-06 + Pulay + GGA : -0.288059E-01 -0.209649E-01 -0.497355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.133570E-03 0.509395E-04 0.360916E-03 + atom # 92 + Hellmann-Feynman : -0.166558E-01 -0.644276E-01 -0.486278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.749177E-05 0.111595E-04 -0.123188E-03 + Hartree pot. SCF incomplete : 0.288836E-05 -0.151543E-05 0.314763E-05 + Pulay + GGA : 0.169018E-01 0.644487E-01 0.486274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.241385E-03 0.307184E-04 -0.123681E-03 + atom # 93 + Hellmann-Feynman : 0.532052E-01 0.305233E-01 0.801393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102895E-04 -0.751248E-05 0.263390E-03 + Hartree pot. SCF incomplete : 0.843539E-06 0.472146E-06 -0.530194E-05 + Pulay + GGA : -0.531233E-01 -0.304645E-01 -0.803551E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.724851E-04 0.517261E-04 -0.190001E-02 + atom # 94 + Hellmann-Feynman : -0.567294E-01 -0.127096E-01 -0.514577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127391E-04 -0.203703E-04 -0.245573E-03 + Hartree pot. SCF incomplete : -0.122842E-04 0.130127E-05 -0.369402E-05 + Pulay + GGA : 0.570878E-01 0.126471E-01 0.513604E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.333323E-03 -0.815989E-04 -0.122214E-02 + atom # 95 + Hellmann-Feynman : -0.397833E-02 -0.283749E-01 0.181876E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119657E-04 -0.257160E-05 -0.173242E-03 + Hartree pot. SCF incomplete : -0.133959E-04 0.662645E-05 0.358922E-05 + Pulay + GGA : 0.426082E-02 0.283379E-01 -0.182361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.281055E-03 -0.329245E-04 -0.654698E-03 + atom # 96 + Hellmann-Feynman : -0.993744E+00 -0.572839E+00 -0.137271E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510130E-02 -0.289663E-02 0.586621E-02 + Hartree pot. SCF incomplete : -0.155139E-07 -0.255049E-07 0.648102E-06 + Pulay + GGA : 0.100987E+01 0.582048E+00 0.137974E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.110292E-01 0.631307E-02 0.761341E-01 + atom # 97 + Hellmann-Feynman : 0.278702E+00 -0.734364E-01 0.249176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828761E-04 -0.182837E-03 0.205038E-02 + Hartree pot. SCF incomplete : -0.760196E-06 -0.822654E-06 -0.534858E-05 + Pulay + GGA : -0.278912E+00 0.736027E-01 -0.255241E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.127289E-03 -0.173410E-04 -0.402061E-02 + atom # 98 + Hellmann-Feynman : -0.245028E+00 -0.278667E-01 -0.198512E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.624189E-03 -0.181239E-02 -0.844308E-02 + Hartree pot. SCF incomplete : 0.316608E-06 0.389563E-06 -0.490649E-05 + Pulay + GGA : 0.246258E+00 0.299191E-01 0.204874E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.605853E-03 0.240383E-03 0.551742E-01 + atom # 99 + Hellmann-Feynman : 0.100457E+00 0.112920E+00 0.197641E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189767E-03 -0.234036E-03 0.489625E-02 + Hartree pot. SCF incomplete : 0.800182E-06 0.111478E-05 0.961475E-06 + Pulay + GGA : -0.963532E-01 -0.107876E+00 -0.198569E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.391434E-02 0.481055E-02 -0.438373E-02 + atom # 100 + Hellmann-Feynman : 0.567282E-01 0.139924E+00 0.144415E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498270E-03 -0.568177E-03 -0.123407E-02 + Hartree pot. SCF incomplete : 0.174133E-05 0.130830E-05 0.376182E-05 + Pulay + GGA : -0.536675E-01 -0.133739E+00 -0.145035E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.256426E-02 0.561871E-02 -0.631933E-01 + atom # 101 + Hellmann-Feynman : 0.720988E-01 -0.201028E-01 -0.106503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113352E-04 0.211132E-04 -0.100125E-03 + Hartree pot. SCF incomplete : 0.395618E-06 -0.121640E-06 0.554313E-05 + Pulay + GGA : -0.720496E-01 0.201357E-01 0.106507E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.382131E-04 0.538056E-04 -0.902785E-04 + atom # 102 + Hellmann-Feynman : 0.645173E-01 0.506014E-01 -0.184041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361017E-05 0.202231E-04 -0.155159E-02 + Hartree pot. SCF incomplete : 0.524954E-06 0.292606E-06 0.195704E-05 + Pulay + GGA : -0.621447E-01 -0.480225E-01 0.152304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.237669E-02 0.259946E-02 -0.332865E-01 + atom # 103 + Hellmann-Feynman : 0.163239E-01 0.527239E-01 -0.646441E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237842E-04 0.185431E-04 0.737924E-06 + Hartree pot. SCF incomplete : 0.123387E-05 0.952524E-06 0.329310E-05 + Pulay + GGA : -0.162522E-01 -0.509715E-01 0.604716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.967214E-04 0.177197E-02 -0.417209E-01 + atom # 104 + Hellmann-Feynman : 0.607736E-01 -0.624903E-01 0.496965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542668E-05 0.208415E-05 0.112902E-03 + Hartree pot. SCF incomplete : -0.117469E-04 -0.867118E-05 -0.959559E-05 + Pulay + GGA : -0.606184E-01 0.628497E-01 -0.496787E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.138003E-03 0.352838E-03 0.280770E-03 + atom # 105 + Hellmann-Feynman : 0.327526E-01 0.145874E-01 0.497496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.731593E-05 -0.649161E-05 0.205940E-03 + Hartree pot. SCF incomplete : -0.158991E-05 -0.163744E-05 0.599344E-06 + Pulay + GGA : -0.326545E-01 -0.144837E-01 -0.497343E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.103825E-03 0.955470E-04 0.359055E-03 + atom # 106 + Hellmann-Feynman : -0.641901E-01 0.176961E-01 -0.486080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.573469E-05 -0.124607E-04 -0.123305E-03 + Hartree pot. SCF incomplete : 0.572843E-07 0.318580E-05 0.318844E-05 + Pulay + GGA : 0.643263E-01 -0.174916E-01 0.486075E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.141984E-03 0.195218E-03 -0.125210E-03 + atom # 107 + Hellmann-Feynman : -0.911113E-01 0.279937E-01 0.782240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108337E-04 -0.233445E-04 0.351668E-03 + Hartree pot. SCF incomplete : 0.810174E-07 0.354987E-05 -0.877518E-05 + Pulay + GGA : 0.910448E-01 -0.276143E-01 -0.783930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.772787E-04 0.359541E-03 -0.134686E-02 + atom # 108 + Hellmann-Feynman : -0.392629E-01 -0.427588E-01 -0.514536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233189E-04 -0.176169E-05 -0.245670E-03 + Hartree pot. SCF incomplete : -0.511062E-05 -0.113804E-04 -0.372763E-05 + Pulay + GGA : 0.393712E-01 0.431133E-01 0.513567E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.798076E-04 0.341359E-03 -0.121818E-02 + atom # 109 + Hellmann-Feynman : -0.266489E-01 0.107042E-01 0.181944E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.598381E-05 0.948828E-05 -0.172612E-03 + Hartree pot. SCF incomplete : -0.112721E-05 -0.148924E-04 0.361968E-05 + Pulay + GGA : 0.267359E-01 -0.104254E-01 -0.182425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.918918E-04 0.273408E-03 -0.650565E-03 + atom # 110 + Hellmann-Feynman : -0.183019E+00 -0.367404E+00 -0.145678E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189458E-02 -0.747420E-03 0.447101E-02 + Hartree pot. SCF incomplete : -0.117855E-05 -0.561106E-06 0.278633E-05 + Pulay + GGA : 0.187351E+00 0.374307E+00 0.146457E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.243661E-02 0.615497E-02 0.823599E-01 + atom # 111 + Hellmann-Feynman : 0.760746E-01 0.277655E+00 0.249104E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116102E-03 0.163668E-03 0.206065E-02 + Hartree pot. SCF incomplete : -0.110351E-05 -0.291440E-06 -0.529681E-05 + Pulay + GGA : -0.760219E-01 -0.277910E+00 -0.255181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.644964E-04 -0.911629E-04 -0.402218E-02 + atom # 112 + Hellmann-Feynman : -0.146439E+00 -0.198562E+00 -0.198553E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189389E-02 0.375693E-03 -0.845035E-02 + Hartree pot. SCF incomplete : 0.500122E-06 0.733006E-07 -0.493086E-05 + Pulay + GGA : 0.148870E+00 0.198554E+00 0.204916E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.537497E-03 0.368255E-03 0.551786E-01 + atom # 113 + Hellmann-Feynman : -0.482052E-05 0.183115E+00 0.187040E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.284551E-07 -0.305914E-03 0.539448E-02 + Hartree pot. SCF incomplete : 0.469225E-06 0.747666E-06 -0.312534E-06 + Pulay + GGA : 0.366213E-05 -0.176828E+00 -0.188043E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.717613E-06 0.598176E-02 -0.463157E-02 + atom # 114 + Hellmann-Feynman : 0.253671E-01 0.132890E+00 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414403E-04 -0.765465E-03 -0.200965E-02 + Hartree pot. SCF incomplete : 0.153512E-06 0.216506E-05 0.440145E-05 + Pulay + GGA : -0.235503E-01 -0.127709E+00 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.177556E-02 0.441796E-02 -0.679129E-01 + atom # 115 + Hellmann-Feynman : -0.210866E-05 0.184448E-01 -0.153814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101076E-07 -0.155371E-04 -0.877337E-04 + Hartree pot. SCF incomplete : 0.403780E-07 0.570929E-06 0.496599E-05 + Pulay + GGA : 0.224445E-05 -0.183857E-01 0.153695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.166054E-06 0.441821E-04 -0.201135E-03 + atom # 116 + Hellmann-Feynman : -0.336685E-04 0.143387E+00 -0.206244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.611004E-08 0.275937E-06 -0.155167E-02 + Hartree pot. SCF incomplete : 0.719978E-07 0.328140E-06 0.241143E-05 + Pulay + GGA : 0.321659E-04 -0.139036E+00 0.174663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.142448E-05 0.435108E-02 -0.331304E-01 + atom # 117 + Hellmann-Feynman : 0.392865E-02 0.642036E-01 -0.667345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134119E-05 -0.978624E-06 0.558695E-05 + Hartree pot. SCF incomplete : 0.420026E-07 0.608566E-06 0.287365E-05 + Pulay + GGA : -0.523308E-02 -0.629007E-01 0.625049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.130305E-02 0.130259E-02 -0.422867E-01 + atom # 118 + Hellmann-Feynman : 0.198514E-04 0.744509E-01 0.566888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.591290E-08 -0.108720E-04 0.986048E-04 + Hartree pot. SCF incomplete : -0.131931E-04 -0.679054E-05 -0.107009E-04 + Pulay + GGA : -0.467981E-05 -0.740752E-01 -0.566617E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.197257E-05 0.358009E-03 0.358928E-03 + atom # 119 + Hellmann-Feynman : -0.283850E-05 -0.130800E-02 0.452801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326185E-07 -0.283201E-05 0.201336E-03 + Hartree pot. SCF incomplete : -0.240763E-05 -0.132763E-05 -0.115905E-05 + Pulay + GGA : 0.717831E-05 0.146569E-02 -0.452566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.189956E-05 0.153529E-03 0.435653E-03 + atom # 120 + Hellmann-Feynman : 0.502676E-01 0.332646E-01 -0.453938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407526E-05 -0.382620E-05 -0.122289E-03 + Hartree pot. SCF incomplete : -0.682519E-05 -0.349517E-05 -0.107291E-04 + Pulay + GGA : -0.501613E-01 -0.330177E-01 0.453885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.103518E-03 0.239523E-03 -0.185662E-03 + atom # 121 + Hellmann-Feynman : 0.821345E-06 -0.114132E+00 0.700621E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.211261E-08 -0.502054E-04 0.328072E-03 + Hartree pot. SCF incomplete : 0.364152E-05 -0.236024E-05 -0.822759E-05 + Pulay + GGA : -0.473247E-05 0.114230E+00 -0.701303E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.271718E-06 0.455925E-04 -0.362045E-03 + atom # 122 + Hellmann-Feynman : 0.239973E-04 0.179879E-01 -0.502520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112198E-07 -0.148165E-04 -0.249690E-03 + Hartree pot. SCF incomplete : -0.147989E-04 -0.831151E-05 -0.408599E-05 + Pulay + GGA : -0.663829E-05 -0.173109E-01 0.502148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : 0.257131E-05 0.653867E-03 -0.625653E-03 + atom # 123 + Hellmann-Feynman : 0.104899E+00 0.437213E-01 0.151744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178657E-04 0.228666E-05 -0.128104E-03 + Hartree pot. SCF incomplete : 0.274770E-05 0.980423E-06 -0.272205E-05 + Pulay + GGA : -0.104771E+00 -0.431535E-01 -0.151925E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.148664E-03 0.571035E-03 -0.311935E-03 + atom # 124 + Hellmann-Feynman : -0.431193E-04 -0.370740E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.656472E-06 0.242931E-05 0.668169E-02 + Hartree pot. SCF incomplete : 0.456143E-06 -0.181587E-05 0.422040E-05 + Pulay + GGA : 0.224072E-04 0.364013E-01 0.142096E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.209124E-04 -0.672165E-03 0.882294E-01 + atom # 125 + Hellmann-Feynman : 0.236163E-04 -0.111788E+00 0.364912E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145343E-06 -0.129170E-03 0.208830E-02 + Hartree pot. SCF incomplete : -0.106704E-05 0.318631E-06 -0.356465E-05 + Pulay + GGA : -0.212777E-04 0.111222E+00 -0.369563E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.112631E-05 -0.694440E-03 -0.256613E-02 + atom # 126 + Hellmann-Feynman : -0.272179E-01 -0.961248E-01 -0.211080E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957744E-03 0.849116E-03 -0.696704E-02 + Hartree pot. SCF incomplete : 0.648898E-06 -0.225272E-06 -0.643353E-05 + Pulay + GGA : 0.281579E-01 0.949149E-01 0.217556E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.170451E-04 -0.361016E-03 0.577879E-01 + atom # 127 + Hellmann-Feynman : 0.236514E-01 0.138374E-01 0.192536E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109122E-04 -0.127237E-04 0.554298E-02 + Hartree pot. SCF incomplete : 0.108455E-05 0.618099E-06 -0.146002E-05 + Pulay + GGA : -0.227768E-01 -0.133341E-01 -0.193198E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.886612E-03 0.491250E-03 -0.107814E-02 + atom # 128 + Hellmann-Feynman : 0.203701E-04 0.244843E+00 0.141852E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.173693E-07 -0.225590E-03 -0.353500E-02 + Hartree pot. SCF incomplete : 0.529837E-06 0.172461E-05 0.745435E-05 + Pulay + GGA : -0.206173E-04 -0.237098E+00 -0.142552E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.265301E-06 0.752103E-02 -0.735352E-01 + atom # 129 + Hellmann-Feynman : -0.174232E+00 -0.100621E+00 -0.151694E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287747E-04 -0.158719E-04 -0.784491E-04 + Hartree pot. SCF incomplete : 0.716196E-07 0.272091E-07 0.457340E-05 + Pulay + GGA : 0.174139E+00 0.100569E+00 0.151535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.121817E-03 -0.677571E-04 -0.233259E-03 + atom # 130 + Hellmann-Feynman : 0.482426E-01 0.512067E-01 -0.157096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.375406E-05 0.418032E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.475411E-06 -0.831604E-06 0.254947E-05 + Pulay + GGA : -0.460156E-01 -0.500828E-01 0.130217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.222281E-02 0.112729E-02 -0.284228E-01 + atom # 131 + Hellmann-Feynman : 0.119555E-04 -0.330954E-01 -0.721879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121268E-07 0.323038E-06 -0.121012E-04 + Hartree pot. SCF incomplete : 0.743790E-06 0.580112E-06 0.300383E-05 + Pulay + GGA : -0.118180E-04 0.334586E-01 0.681830E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.869205E-06 0.364142E-03 -0.400574E-01 + atom # 132 + Hellmann-Feynman : -0.780891E-01 -0.450022E-01 0.516638E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.973597E-05 -0.514446E-05 0.118440E-03 + Hartree pot. SCF incomplete : 0.722886E-05 0.421163E-05 0.954109E-06 + Pulay + GGA : 0.780486E-01 0.449874E-01 -0.516596E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.430063E-04 -0.158275E-04 0.161556E-03 + atom # 133 + Hellmann-Feynman : 0.535507E-02 0.443451E-02 0.463210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155529E-05 0.646044E-05 0.207479E-03 + Hartree pot. SCF incomplete : -0.195060E-05 -0.263311E-06 0.703700E-06 + Pulay + GGA : -0.537261E-02 -0.438871E-02 -0.463087E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.179275E-04 0.520002E-04 0.331261E-03 + atom # 134 + Hellmann-Feynman : -0.175688E-05 -0.117276E+00 -0.434065E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135314E-07 0.840518E-05 -0.112458E-03 + Hartree pot. SCF incomplete : 0.285941E-05 -0.120742E-05 0.394488E-05 + Pulay + GGA : -0.150598E-05 0.117261E+00 0.433654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.416985E-06 -0.769386E-05 -0.519501E-03 + atom # 135 + Hellmann-Feynman : -0.174707E-01 -0.101349E-01 0.657238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144093E-04 -0.666536E-05 0.318551E-03 + Hartree pot. SCF incomplete : 0.100804E-05 0.527869E-06 -0.497625E-05 + Pulay + GGA : 0.175717E-01 0.101926E-01 -0.658171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.876193E-04 0.515723E-04 -0.618840E-03 + atom # 136 + Hellmann-Feynman : -0.779100E-01 0.601028E-01 -0.537529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338529E-05 0.151038E-04 -0.262282E-03 + Hartree pot. SCF incomplete : -0.120151E-04 0.115232E-05 -0.407535E-05 + Pulay + GGA : 0.777877E-01 -0.598209E-01 0.537430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.130924E-03 0.298091E-03 -0.366005E-03 + atom # 137 + Hellmann-Feynman : 0.557907E-04 -0.173747E+00 0.190928E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151532E-07 -0.170941E-04 -0.139886E-03 + Hartree pot. SCF incomplete : -0.134037E-04 0.721650E-05 0.425856E-05 + Pulay + GGA : -0.389091E-04 0.173779E+00 -0.191149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.346283E-05 0.221853E-04 -0.357081E-03 + atom # 138 + Hellmann-Feynman : -0.110335E-01 -0.653252E-02 -0.143300E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921679E-04 0.942159E-04 0.552252E-02 + Hartree pot. SCF incomplete : 0.275041E-06 0.153735E-06 0.543461E-05 + Pulay + GGA : 0.110042E-01 0.650952E-02 0.144134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.631855E-04 0.713697E-04 0.889556E-01 + atom # 139 + Hellmann-Feynman : 0.370385E-01 -0.929990E-01 0.244528E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513712E-04 -0.753382E-04 0.206905E-02 + Hartree pot. SCF incomplete : -0.117979E-05 -0.325031E-06 -0.429227E-05 + Pulay + GGA : -0.370429E-01 0.930972E-01 -0.249419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.457467E-04 0.225333E-04 -0.282577E-02 + atom # 140 + Hellmann-Feynman : 0.657923E-04 -0.534206E-01 -0.186010E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679606E-06 0.318894E-05 -0.647459E-02 + Hartree pot. SCF incomplete : 0.300142E-06 0.462254E-06 -0.975611E-05 + Pulay + GGA : -0.232875E-04 0.532603E-01 0.192477E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.434845E-04 -0.156624E-03 0.581894E-01 + atom # 141 + Hellmann-Feynman : 0.158442E+00 -0.912917E-01 0.187050E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248943E-03 0.124601E-03 0.539444E-02 + Hartree pot. SCF incomplete : 0.868616E-06 0.284248E-07 -0.303012E-06 + Pulay + GGA : -0.152994E+00 0.881471E-01 -0.188052E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.520008E-02 -0.302000E-02 -0.462558E-02 + atom # 142 + Hellmann-Feynman : 0.211640E+00 -0.122064E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160089E-03 0.510934E-04 -0.353603E-02 + Hartree pot. SCF incomplete : 0.177092E-05 -0.412723E-06 0.747295E-05 + Pulay + GGA : -0.204944E+00 0.118187E+00 -0.142548E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.653799E-02 -0.382606E-02 -0.735537E-01 + atom # 143 + Hellmann-Feynman : 0.161212E-01 -0.933930E-02 -0.153849E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141138E-04 0.921335E-05 -0.876547E-04 + Hartree pot. SCF incomplete : 0.537093E-06 -0.220279E-06 0.498590E-05 + Pulay + GGA : -0.160710E-01 0.931378E-02 0.153730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.366893E-04 -0.165183E-04 -0.201423E-03 + atom # 144 + Hellmann-Feynman : 0.685112E-01 0.162719E-01 -0.157131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161394E-05 -0.502621E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.958914E-06 0.663162E-08 0.255809E-05 + Pulay + GGA : -0.663807E-01 -0.149634E-01 0.130250E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.213121E-02 0.130352E-02 -0.284241E-01 + atom # 145 + Hellmann-Feynman : -0.288350E-01 0.166754E-01 -0.721939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748642E-06 0.183425E-05 -0.118838E-04 + Hartree pot. SCF incomplete : 0.904166E-06 0.336292E-06 0.301599E-05 + Pulay + GGA : 0.291561E-01 -0.168744E-01 0.681890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.321316E-03 -0.196865E-03 -0.400578E-01 + atom # 146 + Hellmann-Feynman : 0.646185E-01 -0.371822E-01 0.566929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.921867E-05 0.511524E-05 0.988875E-04 + Hartree pot. SCF incomplete : -0.124731E-04 -0.817593E-05 -0.108332E-04 + Pulay + GGA : -0.642998E-01 0.370263E-01 -0.566659E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.296977E-03 -0.158954E-03 0.358340E-03 + atom # 147 + Hellmann-Feynman : 0.652204E-02 0.264008E-02 0.463268E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621374E-05 -0.133038E-05 0.207458E-03 + Hartree pot. SCF incomplete : -0.114323E-05 -0.157241E-05 0.719743E-06 + Pulay + GGA : -0.650039E-02 -0.267046E-02 -0.463148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.267175E-04 -0.332874E-04 0.328794E-03 + atom # 148 + Hellmann-Feynman : -0.101693E+00 0.587595E-01 -0.434117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.729784E-05 -0.445301E-05 -0.112173E-03 + Hartree pot. SCF incomplete : 0.292770E-06 0.306126E-05 0.393437E-05 + Pulay + GGA : 0.101672E+00 -0.587403E-01 0.433707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.130472E-04 0.177744E-04 -0.517793E-03 + atom # 149 + Hellmann-Feynman : -0.988100E-01 0.570697E-01 0.700753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460193E-04 0.262401E-04 0.325747E-03 + Hartree pot. SCF incomplete : -0.192904E-06 0.434798E-05 -0.833195E-05 + Pulay + GGA : 0.988763E-01 -0.571091E-01 -0.701435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.200433E-04 -0.884194E-05 -0.365164E-03 + atom # 150 + Hellmann-Feynman : 0.130498E-01 -0.973046E-01 -0.537588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147792E-04 -0.481745E-05 -0.263182E-03 + Hartree pot. SCF incomplete : -0.505314E-05 -0.110948E-04 -0.402078E-05 + Pulay + GGA : -0.128859E-01 0.970707E-01 0.537492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.173581E-03 -0.249845E-03 -0.363913E-03 + atom # 151 + Hellmann-Feynman : -0.150499E+00 0.871609E-01 0.190909E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149680E-04 0.799873E-05 -0.140221E-03 + Hartree pot. SCF incomplete : -0.626285E-06 -0.151736E-04 0.427263E-05 + Pulay + GGA : 0.150527E+00 -0.871533E-01 -0.191139E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.122004E-04 0.390801E-06 -0.365280E-03 + atom # 152 + Hellmann-Feynman : -0.318416E-01 0.182747E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354883E-04 0.583586E-04 0.667944E-02 + Hartree pot. SCF incomplete : -0.136378E-05 0.131050E-05 0.419976E-05 + Pulay + GGA : 0.312426E-01 -0.179484E-01 0.142097E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.635869E-03 0.385982E-03 0.882649E-01 + atom # 153 + Hellmann-Feynman : -0.620083E-01 0.785089E-01 0.244597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410777E-04 0.837302E-04 0.206845E-02 + Hartree pot. SCF incomplete : -0.854436E-06 -0.861924E-06 -0.417455E-05 + Pulay + GGA : 0.620705E-01 -0.785510E-01 -0.249491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.203061E-04 0.407709E-04 -0.282971E-02 + atom # 154 + Hellmann-Feynman : -0.460796E-01 0.263994E-01 -0.186017E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.978163E-05 0.224763E-04 -0.647375E-02 + Hartree pot. SCF incomplete : 0.530547E-06 -0.171305E-08 -0.977492E-05 + Pulay + GGA : 0.460248E-01 -0.263677E-01 0.192484E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.640652E-04 0.542012E-04 0.581822E-01 + atom # 155 + Hellmann-Feynman : 0.147896E+00 0.308404E-01 0.197624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281079E-03 -0.756727E-04 0.489677E-02 + Hartree pot. SCF incomplete : 0.135354E-05 0.137670E-06 0.971843E-06 + Pulay + GGA : -0.141476E+00 -0.298090E-01 -0.198552E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.614012E-02 0.955931E-03 -0.438685E-02 + atom # 156 + Hellmann-Feynman : 0.127722E+00 -0.445810E-01 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648174E-03 0.285289E-03 -0.201077E-02 + Hartree pot. SCF incomplete : 0.193248E-05 -0.961435E-06 0.436913E-05 + Pulay + GGA : -0.122329E+00 0.435522E-01 -0.144290E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.474671E-02 -0.744421E-03 -0.679152E-01 + atom # 157 + Hellmann-Feynman : 0.185856E-01 0.725720E-01 -0.106383E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120083E-04 -0.192967E-04 -0.100152E-03 + Hartree pot. SCF incomplete : 0.899136E-07 0.426791E-06 0.555701E-05 + Pulay + GGA : -0.185323E-01 -0.725412E-01 0.106391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.654220E-04 0.118987E-04 -0.860129E-04 + atom # 158 + Hellmann-Feynman : 0.124039E+00 -0.717615E-01 -0.206292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105668E-06 0.164606E-06 -0.155149E-02 + Hartree pot. SCF incomplete : 0.324831E-06 -0.101986E-06 0.242548E-05 + Pulay + GGA : -0.120236E+00 0.695217E-01 0.174713E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.380364E-02 -0.223977E-02 -0.331280E-01 + atom # 159 + Hellmann-Feynman : 0.576180E-01 -0.286823E-01 -0.667366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113388E-05 0.371949E-05 0.591228E-05 + Hartree pot. SCF incomplete : 0.569397E-06 -0.245440E-06 0.287882E-05 + Pulay + GGA : -0.571309E-01 0.268857E-01 0.625070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.486589E-03 -0.179307E-02 -0.422878E-01 + atom # 160 + Hellmann-Feynman : -0.238298E-01 0.841232E-01 0.497048E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.918791E-06 -0.615999E-05 0.113270E-03 + Hartree pot. SCF incomplete : -0.132672E-04 -0.581072E-05 -0.953570E-05 + Pulay + GGA : 0.242184E-01 -0.841487E-01 -0.496872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.374335E-03 -0.374777E-04 0.280427E-03 + atom # 161 + Hellmann-Feynman : -0.117504E-02 0.643035E-03 0.452829E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248639E-05 0.169968E-05 0.201248E-03 + Hartree pot. SCF incomplete : -0.236064E-05 -0.138560E-05 -0.116809E-05 + Pulay + GGA : 0.130874E-02 -0.705059E-03 -0.452584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.128858E-03 -0.617099E-04 0.444523E-03 + atom # 162 + Hellmann-Feynman : 0.541276E-01 0.269495E-01 -0.454011E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103391E-05 0.503773E-05 -0.122067E-03 + Hartree pot. SCF incomplete : -0.646571E-05 -0.405007E-05 -0.107579E-04 + Pulay + GGA : -0.538699E-01 -0.269559E-01 0.453960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.250212E-03 -0.540869E-05 -0.184231E-03 + atom # 163 + Hellmann-Feynman : -0.211659E-01 -0.930779E-01 0.782415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287706E-04 0.286642E-05 0.347233E-03 + Hartree pot. SCF incomplete : 0.304154E-05 -0.170083E-05 -0.864715E-05 + Pulay + GGA : 0.214442E-01 0.928549E-01 -0.784083E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.252552E-03 -0.221890E-03 -0.132932E-02 + atom # 164 + Hellmann-Feynman : 0.157171E-01 -0.904090E-02 -0.502510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125496E-04 0.681467E-05 -0.249730E-03 + Hartree pot. SCF incomplete : -0.146361E-04 -0.858261E-05 -0.400028E-05 + Pulay + GGA : -0.151320E-01 0.873053E-02 0.502136E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.557987E-03 -0.312139E-03 -0.628665E-03 + atom # 165 + Hellmann-Feynman : 0.906391E-01 0.689939E-01 0.151688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989478E-05 0.132626E-04 -0.129797E-03 + Hartree pot. SCF incomplete : 0.242844E-05 0.150535E-05 -0.278146E-05 + Pulay + GGA : -0.900893E-01 -0.691429E-01 -0.151885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.562145E-03 -0.134202E-03 -0.329195E-03 + atom # 166 + Hellmann-Feynman : -0.409431E+00 0.252381E-01 -0.145665E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157831E-02 -0.123504E-02 0.445853E-02 + Hartree pot. SCF incomplete : -0.103660E-05 -0.707229E-06 0.287129E-05 + Pulay + GGA : 0.417374E+00 -0.248609E-01 0.146445E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.636437E-02 -0.858600E-03 0.825126E-01 + atom # 167 + Hellmann-Feynman : -0.967676E-01 0.557998E-01 0.365033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111290E-03 0.638519E-04 0.208337E-02 + Hartree pot. SCF incomplete : -0.274915E-06 -0.102542E-05 -0.355884E-05 + Pulay + GGA : 0.962226E-01 -0.554850E-01 -0.369686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.656592E-03 0.377558E-03 -0.257314E-02 + atom # 168 + Hellmann-Feynman : -0.966474E-01 0.242832E-01 -0.211067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243813E-03 -0.122454E-02 -0.696249E-02 + Hartree pot. SCF incomplete : 0.121358E-06 0.652769E-06 -0.641790E-05 + Pulay + GGA : 0.961085E-01 -0.229269E-01 0.217540E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.295002E-03 0.132431E-03 0.577596E-01 + atom # 169 + Hellmann-Feynman : 0.818291E-01 -0.165741E-01 0.190644E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.296495E-03 -0.258219E-03 0.524238E-02 + Hartree pot. SCF incomplete : 0.872829E-06 0.258511E-06 -0.444174E-06 + Pulay + GGA : -0.780152E-01 0.168772E-01 -0.191654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.351832E-02 0.451242E-04 -0.485813E-02 + atom # 170 + Hellmann-Feynman : 0.164125E+00 0.406839E-02 0.142101E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357847E-03 -0.809569E-04 -0.277129E-02 + Hartree pot. SCF incomplete : 0.216917E-05 0.157137E-06 0.766185E-05 + Pulay + GGA : -0.158644E+00 -0.331752E-02 -0.142814E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.512482E-02 0.670072E-03 -0.741556E-01 + atom # 171 + Hellmann-Feynman : 0.232285E-02 -0.625200E-01 -0.197828E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964876E-06 0.150813E-04 -0.103111E-03 + Hartree pot. SCF incomplete : 0.167921E-06 0.390614E-06 0.301544E-05 + Pulay + GGA : -0.225787E-02 0.625559E-01 0.197872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.641836E-04 0.513213E-04 -0.557756E-04 + atom # 172 + Hellmann-Feynman : 0.559696E-01 -0.300659E-02 -0.207199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244799E-04 0.163787E-04 -0.153537E-02 + Hartree pot. SCF incomplete : 0.448119E-06 0.526706E-06 0.210496E-05 + Pulay + GGA : -0.542318E-01 0.344158E-02 0.176806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.176273E-02 0.451899E-03 -0.319261E-01 + atom # 173 + Hellmann-Feynman : 0.744636E-03 -0.318271E-01 -0.635479E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255338E-05 0.226312E-05 0.267589E-05 + Hartree pot. SCF incomplete : 0.142787E-05 0.319085E-07 0.243891E-05 + Pulay + GGA : -0.922890E-03 0.304366E-01 0.596220E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.174273E-03 -0.138823E-02 -0.392539E-01 + atom # 174 + Hellmann-Feynman : 0.720941E-02 -0.480530E-01 0.436787E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637695E-05 0.617585E-05 0.120414E-03 + Hartree pot. SCF incomplete : 0.420660E-06 0.306812E-05 0.130693E-05 + Pulay + GGA : -0.698125E-02 0.481137E-01 -0.435852E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.222197E-03 0.699316E-04 0.105630E-02 + atom # 175 + Hellmann-Feynman : -0.117594E-01 -0.994838E-02 0.452700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116395E-04 0.116498E-04 0.173242E-03 + Hartree pot. SCF incomplete : 0.147531E-06 -0.361104E-06 0.198080E-05 + Pulay + GGA : 0.119007E-01 0.999749E-02 -0.452415E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.129806E-03 0.603942E-04 0.460178E-03 + atom # 176 + Hellmann-Feynman : -0.543114E-01 -0.297427E-01 -0.417368E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129913E-05 -0.234278E-05 -0.122856E-03 + Hartree pot. SCF incomplete : -0.291031E-05 0.638676E-06 -0.153481E-04 + Pulay + GGA : 0.544043E-01 0.298629E-01 0.417731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.887183E-04 0.118519E-03 0.225244E-03 + atom # 177 + Hellmann-Feynman : -0.744087E-01 -0.105974E-01 0.756540E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254500E-04 -0.119842E-04 0.230516E-03 + Hartree pot. SCF incomplete : -0.655391E-05 0.412406E-05 0.435764E-05 + Pulay + GGA : 0.744931E-01 0.105575E-01 -0.757032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.103278E-03 -0.477688E-04 -0.257270E-03 + atom # 178 + Hellmann-Feynman : 0.534921E-01 -0.211972E-01 -0.490258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112160E-04 -0.181852E-05 -0.229999E-03 + Hartree pot. SCF incomplete : 0.114842E-04 0.126116E-05 -0.294205E-05 + Pulay + GGA : -0.531150E-01 0.211884E-01 0.490531E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.377383E-03 -0.929175E-05 0.394480E-04 + atom # 179 + Hellmann-Feynman : -0.236439E-01 -0.145669E-01 0.217414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809476E-05 -0.197443E-04 -0.164250E-03 + Hartree pot. SCF incomplete : 0.769865E-05 -0.376095E-05 -0.132524E-04 + Pulay + GGA : 0.237528E-01 0.146268E-01 -0.216522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.124705E-03 0.364252E-04 0.713789E-03 + atom # 180 + Hellmann-Feynman : -0.115332E+00 -0.590007E-01 -0.142272E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154713E-03 -0.158379E-02 0.910071E-02 + Hartree pot. SCF incomplete : -0.103355E-05 -0.206240E-06 0.265397E-05 + Pulay + GGA : 0.116079E+00 0.604147E-01 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.591449E-03 -0.170060E-03 0.874620E-01 + atom # 181 + Hellmann-Feynman : -0.202692E+00 0.994860E-02 0.265382E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161595E-04 0.134298E-04 0.184149E-02 + Hartree pot. SCF incomplete : 0.474287E-06 -0.628338E-07 -0.631339E-05 + Pulay + GGA : 0.202601E+00 -0.101440E-01 -0.270397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.734578E-04 -0.182043E-03 -0.317995E-02 + atom # 182 + Hellmann-Feynman : 0.253537E-01 -0.123367E-01 -0.189600E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121373E-03 -0.853604E-03 -0.662071E-02 + Hartree pot. SCF incomplete : -0.431796E-06 -0.163418E-07 -0.674140E-05 + Pulay + GGA : -0.253496E-01 0.128901E-01 0.196141E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.117638E-03 -0.300283E-03 0.587839E-01 + atom # 183 + Hellmann-Feynman : 0.264508E-01 0.793578E-01 0.190647E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355785E-03 -0.155991E-03 0.524195E-02 + Hartree pot. SCF incomplete : 0.645622E-06 0.637797E-06 -0.462729E-06 + Pulay + GGA : -0.242818E-01 -0.762046E-01 -0.191657E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.181382E-02 0.299779E-02 -0.485895E-02 + atom # 184 + Hellmann-Feynman : 0.828599E-01 0.478933E-01 0.144357E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432065E-03 -0.289799E-03 -0.231203E-02 + Hartree pot. SCF incomplete : 0.154836E-05 0.883985E-06 0.611084E-05 + Pulay + GGA : -0.787978E-01 -0.455463E-01 -0.144974E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.363154E-02 0.205808E-02 -0.639256E-01 + atom # 185 + Hellmann-Feynman : -0.530356E-01 0.332688E-01 -0.197968E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117449E-04 -0.716539E-05 -0.103101E-03 + Hartree pot. SCF incomplete : 0.452787E-06 -0.934068E-07 0.305088E-05 + Pulay + GGA : 0.530996E-01 -0.332285E-01 0.198007E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.762116E-04 0.330206E-04 -0.610143E-04 + atom # 186 + Hellmann-Feynman : 0.124609E-01 0.707952E-02 -0.159075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.266305E-04 0.155375E-04 -0.154056E-02 + Hartree pot. SCF incomplete : 0.850534E-06 0.487344E-06 0.728438E-06 + Pulay + GGA : -0.119394E-01 -0.682435E-02 0.131739E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.548955E-03 0.271202E-03 -0.288752E-01 + atom # 187 + Hellmann-Feynman : -0.306334E-01 -0.177327E-01 -0.646113E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672076E-05 -0.252079E-05 0.720055E-05 + Hartree pot. SCF incomplete : 0.724586E-06 0.423433E-06 0.292116E-05 + Pulay + GGA : 0.297739E-01 0.172211E-01 0.602850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.865508E-03 -0.513758E-03 -0.432533E-01 + atom # 188 + Hellmann-Feynman : -0.379804E-01 0.303548E-01 0.436771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228299E-05 -0.914280E-05 0.120711E-03 + Hartree pot. SCF incomplete : 0.269199E-05 -0.107424E-05 0.148404E-05 + Pulay + GGA : 0.381487E-01 -0.301806E-01 -0.435841E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.173285E-03 0.163999E-03 0.105233E-02 + atom # 189 + Hellmann-Feynman : -0.312819E-01 -0.181166E-01 0.515633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119529E-04 -0.679948E-05 0.196252E-03 + Hartree pot. SCF incomplete : -0.165722E-05 -0.943775E-06 -0.389203E-05 + Pulay + GGA : 0.314335E-01 0.182042E-01 -0.515185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.137985E-03 0.798683E-04 0.640289E-03 + atom # 190 + Hellmann-Feynman : 0.107444E-01 0.602158E-02 -0.393225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151955E-04 -0.911078E-05 -0.111474E-03 + Hartree pot. SCF incomplete : 0.280684E-07 -0.110714E-06 0.856533E-05 + Pulay + GGA : -0.105655E-01 -0.591534E-02 0.393728E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.163741E-03 0.970158E-04 0.400605E-03 + atom # 191 + Hellmann-Feynman : -0.463800E-01 -0.591747E-01 0.756522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171514E-05 0.281612E-04 0.231037E-03 + Hartree pot. SCF incomplete : 0.331034E-06 -0.782011E-05 0.443026E-05 + Pulay + GGA : 0.463672E-01 0.592765E-01 -0.757018E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.107423E-04 0.122136E-03 -0.260619E-03 + atom # 192 + Hellmann-Feynman : 0.104517E-01 0.593080E-02 -0.508483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.972313E-05 0.462038E-05 -0.227312E-03 + Hartree pot. SCF incomplete : -0.142579E-04 -0.807903E-05 0.225038E-07 + Pulay + GGA : -0.102400E-01 -0.580604E-02 0.508736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.207137E-03 0.121301E-03 0.255309E-04 + atom # 193 + Hellmann-Feynman : -0.351016E-01 -0.203108E-01 0.134726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333010E-05 -0.261159E-05 -0.199438E-03 + Hartree pot. SCF incomplete : -0.620025E-05 -0.350154E-05 0.117765E-04 + Pulay + GGA : 0.350947E-01 0.203114E-01 -0.133786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.163710E-04 -0.555532E-05 0.753109E-03 + atom # 194 + Hellmann-Feynman : -0.108908E+00 -0.706090E-01 -0.142269E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148447E-02 0.718717E-03 0.909827E-02 + Hartree pot. SCF incomplete : -0.627644E-06 -0.769196E-06 0.259128E-05 + Pulay + GGA : 0.110506E+00 0.706185E-01 0.143052E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.113442E-03 0.727420E-03 0.874186E-01 + atom # 195 + Hellmann-Feynman : -0.155028E+00 -0.897159E-01 0.211355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257524E-03 0.148062E-03 0.173524E-02 + Hartree pot. SCF incomplete : -0.163429E-05 -0.904037E-06 0.297277E-05 + Pulay + GGA : 0.154735E+00 0.895543E-01 -0.216877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.376574E-04 -0.144626E-04 -0.378430E-02 + atom # 196 + Hellmann-Feynman : -0.403676E-01 -0.237606E-01 -0.184118E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116721E-02 -0.652232E-03 -0.747165E-02 + Hartree pot. SCF incomplete : -0.899308E-06 -0.492902E-06 -0.808414E-05 + Pulay + GGA : 0.410575E-01 0.241129E-01 0.190749E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.478182E-03 -0.300436E-03 0.588313E-01 + atom # 197 + Hellmann-Feynman : 0.148995E-02 0.173380E-01 0.191267E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225132E-03 -0.409248E-04 0.534019E-02 + Hartree pot. SCF incomplete : 0.107058E-05 -0.124923E-06 -0.298564E-06 + Pulay + GGA : -0.106051E-02 -0.172485E-01 -0.192139E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.205377E-03 0.484293E-04 -0.337774E-02 + atom # 198 + Hellmann-Feynman : 0.855271E-01 0.140216E+00 0.142096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213485E-03 -0.331244E-03 -0.277128E-02 + Hartree pot. SCF incomplete : 0.119373E-05 0.178532E-05 0.766495E-05 + Pulay + GGA : -0.821372E-01 -0.135844E+00 -0.142810E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.317767E-02 0.404233E-02 -0.741748E-01 + atom # 199 + Hellmann-Feynman : -0.580944E-01 -0.209766E-01 -0.144728E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765611E-05 0.481300E-05 -0.812111E-04 + Hartree pot. SCF incomplete : -0.151763E-06 0.356247E-06 0.340018E-05 + Pulay + GGA : 0.580945E-01 0.209952E-01 0.144685E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.770706E-05 0.237767E-04 -0.120295E-03 + atom # 200 + Hellmann-Feynman : 0.253580E-01 0.500853E-01 -0.207001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261946E-04 0.132037E-04 -0.153549E-02 + Hartree pot. SCF incomplete : 0.683881E-06 0.122660E-06 0.211893E-05 + Pulay + GGA : -0.240787E-01 -0.488591E-01 0.176611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.130618E-02 0.123949E-02 -0.319233E-01 + atom # 201 + Hellmann-Feynman : -0.271730E-01 0.165860E-01 -0.635411E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216457E-05 0.291221E-05 0.256683E-05 + Hartree pot. SCF incomplete : 0.716263E-06 0.119096E-05 0.240243E-05 + Pulay + GGA : 0.258904E-01 -0.160638E-01 0.596154E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.127980E-02 0.526241E-03 -0.392515E-01 + atom # 202 + Hellmann-Feynman : -0.286253E-01 0.215165E-01 0.537450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125612E-05 0.190369E-04 0.883159E-04 + Hartree pot. SCF incomplete : 0.755856E-05 0.482246E-05 0.989647E-05 + Pulay + GGA : 0.288171E-01 -0.213820E-01 -0.536763E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.200567E-03 0.158429E-03 0.785684E-03 + atom # 203 + Hellmann-Feynman : -0.145190E-01 -0.514795E-02 0.452631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.377567E-05 -0.155281E-04 0.172910E-03 + Hartree pot. SCF incomplete : -0.196610E-06 0.296756E-06 0.196290E-05 + Pulay + GGA : 0.146269E-01 0.525134E-02 -0.452352E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.111447E-03 0.881589E-04 0.454023E-03 + atom # 204 + Hellmann-Feynman : -0.528240E-01 -0.320561E-01 -0.417223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268160E-05 -0.443985E-06 -0.122817E-03 + Hartree pot. SCF incomplete : -0.843473E-06 -0.267906E-05 -0.153384E-04 + Pulay + GGA : 0.529753E-01 0.320889E-01 0.417586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.147778E-03 0.297422E-04 0.225111E-03 + atom # 205 + Hellmann-Feynman : -0.671972E-01 -0.102134E+00 0.593074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118243E-04 0.119353E-05 0.256428E-03 + Hartree pot. SCF incomplete : -0.373443E-05 -0.198140E-05 0.112928E-04 + Pulay + GGA : 0.671654E-01 0.102335E+00 -0.593629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.473765E-04 0.199454E-03 -0.287085E-03 + atom # 206 + Hellmann-Feynman : 0.837124E-02 0.567864E-01 -0.490292E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603450E-05 -0.103330E-04 -0.229826E-03 + Hartree pot. SCF incomplete : 0.837052E-05 0.981002E-05 -0.287077E-05 + Pulay + GGA : -0.820864E-02 -0.564401E-01 0.490569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.164940E-03 0.345799E-03 0.446171E-04 + atom # 207 + Hellmann-Feynman : -0.244963E-01 -0.129935E-01 0.217438E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129202E-04 0.152469E-04 -0.163862E-03 + Hartree pot. SCF incomplete : 0.845582E-06 0.807856E-05 -0.136651E-04 + Pulay + GGA : 0.245811E-01 0.130802E-01 -0.216548E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.727608E-04 0.110097E-03 0.712021E-03 + atom # 208 + Hellmann-Feynman : -0.226811E-01 -0.104602E+00 -0.141858E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508150E-04 -0.368339E-04 0.635460E-02 + Hartree pot. SCF incomplete : -0.247403E-06 -0.124110E-05 0.377152E-05 + Pulay + GGA : 0.220723E-01 0.104319E+00 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.558322E-03 -0.321584E-03 0.887007E-01 + atom # 209 + Hellmann-Feynman : -0.927850E-01 -0.180586E+00 0.265177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183557E-04 0.628537E-05 0.183941E-02 + Hartree pot. SCF incomplete : 0.243675E-06 0.435643E-06 -0.626214E-05 + Pulay + GGA : 0.925523E-01 0.180632E+00 -0.270176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.214137E-03 0.533554E-04 -0.316600E-02 + atom # 210 + Hellmann-Feynman : 0.215059E-02 0.277678E-01 -0.189579E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818891E-03 0.343116E-03 -0.662741E-02 + Hartree pot. SCF incomplete : -0.264975E-06 -0.358182E-06 -0.670305E-05 + Pulay + GGA : -0.163821E-02 -0.281059E-01 0.196124E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.306778E-03 0.462462E-05 0.588162E-01 + atom # 211 + Hellmann-Feynman : -0.236518E-01 0.138615E-01 0.192536E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109904E-04 -0.126957E-04 0.554304E-02 + Hartree pot. SCF incomplete : -0.531666E-07 0.775790E-06 -0.136091E-05 + Pulay + GGA : 0.227774E-01 -0.133577E-01 -0.193198E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.885431E-03 0.491833E-03 -0.107821E-02 + atom # 212 + Hellmann-Feynman : -0.427761E-01 0.248323E-01 0.142741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200519E-03 -0.156618E-03 -0.301938E-02 + Hartree pot. SCF incomplete : 0.233104E-06 -0.199652E-06 0.861252E-05 + Pulay + GGA : 0.412340E-01 -0.239436E-01 -0.143416E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.134139E-02 0.731877E-03 -0.705487E-01 + atom # 213 + Hellmann-Feynman : 0.174231E+00 -0.100662E+00 -0.151705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287899E-04 -0.158786E-04 -0.784237E-04 + Hartree pot. SCF incomplete : 0.405049E-06 0.291442E-06 0.273016E-05 + Pulay + GGA : -0.174138E+00 0.100610E+00 0.151546E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.121370E-03 -0.674939E-04 -0.234813E-03 + atom # 214 + Hellmann-Feynman : -0.482566E-01 0.512321E-01 -0.157085E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375667E-05 0.417664E-05 -0.154595E-02 + Hartree pot. SCF incomplete : 0.784425E-06 -0.316991E-06 0.229497E-05 + Pulay + GGA : 0.460267E-01 -0.501088E-01 0.130206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.222539E-02 0.112719E-02 -0.284227E-01 + atom # 215 + Hellmann-Feynman : -0.798592E-02 0.466074E-02 -0.757786E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427510E-05 -0.128565E-05 0.197051E-04 + Hartree pot. SCF incomplete : 0.883151E-06 -0.290429E-07 0.230904E-05 + Pulay + GGA : 0.683449E-02 -0.400552E-02 0.713915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.114627E-02 0.653907E-03 -0.438491E-01 + atom # 216 + Hellmann-Feynman : 0.780764E-01 -0.450036E-01 0.516644E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.971769E-05 -0.515939E-05 0.118438E-03 + Hartree pot. SCF incomplete : 0.147847E-05 0.319193E-05 0.138465E-05 + Pulay + GGA : -0.780460E-01 0.449905E-01 -0.516604E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.415573E-04 -0.151093E-04 0.160076E-03 + atom # 217 + Hellmann-Feynman : -0.533314E-02 0.443567E-02 0.463216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153743E-05 0.647249E-05 0.207481E-03 + Hartree pot. SCF incomplete : 0.493835E-07 -0.347243E-06 0.238864E-05 + Pulay + GGA : 0.535131E-02 -0.438996E-02 -0.463097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.166791E-04 0.518342E-04 0.329162E-03 + atom # 218 + Hellmann-Feynman : -0.959003E-01 0.554336E-01 -0.467408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919162E-05 -0.518093E-05 -0.116318E-03 + Hartree pot. SCF incomplete : -0.343060E-05 0.801656E-06 -0.164264E-04 + Pulay + GGA : 0.959160E-01 -0.554327E-01 0.467259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.214721E-04 -0.346772E-05 -0.281758E-03 + atom # 219 + Hellmann-Feynman : 0.174529E-01 -0.101498E-01 0.657227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143831E-04 -0.667152E-05 0.318476E-03 + Hartree pot. SCF incomplete : -0.614553E-05 0.411700E-05 0.581649E-05 + Pulay + GGA : -0.175466E-01 0.102031E-01 -0.658168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.855180E-04 0.507741E-04 -0.617032E-03 + atom # 220 + Hellmann-Feynman : 0.778757E-01 0.601160E-01 -0.537527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336934E-05 0.150784E-04 -0.262267E-03 + Hartree pot. SCF incomplete : 0.113907E-04 0.607433E-06 -0.317715E-05 + Pulay + GGA : -0.777508E-01 -0.598325E-01 0.537425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.132995E-03 0.299185E-03 -0.368033E-03 + atom # 221 + Hellmann-Feynman : -0.316717E-01 0.183553E-01 0.178337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475801E-05 0.149770E-05 -0.149452E-03 + Hartree pot. SCF incomplete : 0.657269E-05 -0.278095E-05 -0.145159E-04 + Pulay + GGA : 0.316530E-01 -0.183247E-01 -0.178081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.168961E-04 0.292795E-04 0.919273E-04 + atom # 222 + Hellmann-Feynman : 0.109075E-01 -0.653256E-02 -0.143300E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.931576E-04 0.939286E-04 0.552225E-02 + Hartree pot. SCF incomplete : 0.204420E-07 0.642721E-07 0.385929E-05 + Pulay + GGA : -0.109182E-01 0.650893E-02 0.144134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.103793E-03 0.703669E-04 0.889410E-01 + atom # 223 + Hellmann-Feynman : -0.369912E-01 -0.929843E-01 0.244512E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516247E-04 -0.752628E-04 0.206898E-02 + Hartree pot. SCF incomplete : 0.556487E-06 -0.365692E-06 -0.587165E-05 + Pulay + GGA : 0.369982E-01 0.930825E-01 -0.249398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.440734E-04 0.225843E-04 -0.282270E-02 + atom # 224 + Hellmann-Feynman : 0.415021E-01 -0.241591E-01 -0.174971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.553810E-03 0.330903E-03 -0.662339E-02 + Hartree pot. SCF incomplete : -0.376858E-06 0.142149E-06 -0.795601E-05 + Pulay + GGA : -0.409610E-01 0.238323E-01 0.181499E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : -0.130721E-04 0.432426E-05 0.586551E-01 + atom # 225 + Hellmann-Feynman : 0.209527E-04 -0.272094E-01 0.192541E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148384E-07 -0.317915E-04 0.554338E-02 + Hartree pot. SCF incomplete : 0.643108E-06 -0.421586E-06 -0.136259E-05 + Pulay + GGA : -0.204444E-04 0.261954E-01 -0.193203E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.113656E-05 -0.104617E-02 -0.107077E-02 + atom # 226 + Hellmann-Feynman : -0.211569E+00 -0.122046E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160041E-03 0.510854E-04 -0.353614E-02 + Hartree pot. SCF incomplete : -0.168526E-05 -0.971836E-06 0.852113E-05 + Pulay + GGA : 0.204874E+00 0.118171E+00 -0.142548E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.653593E-02 -0.382509E-02 -0.735549E-01 + atom # 227 + Hellmann-Feynman : -0.378114E-04 0.201257E+00 -0.151773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146767E-07 0.340950E-04 -0.782667E-04 + Hartree pot. SCF incomplete : 0.433242E-06 0.262408E-06 0.278318E-05 + Pulay + GGA : 0.379085E-04 -0.201145E+00 0.151618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.515604E-06 0.146223E-03 -0.230819E-03 + atom # 228 + Hellmann-Feynman : 0.816146E-05 -0.449957E-04 -0.313026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.376246E-08 0.223634E-06 -0.151615E-02 + Hartree pot. SCF incomplete : 0.601226E-06 0.362061E-06 0.210774E-05 + Pulay + GGA : -0.878572E-05 -0.125292E-05 0.281455E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : -0.192719E-07 -0.456629E-04 -0.330849E-01 + atom # 229 + Hellmann-Feynman : 0.288579E-01 0.166746E-01 -0.721937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722819E-06 0.183012E-05 -0.119110E-04 + Hartree pot. SCF incomplete : 0.226949E-06 0.137748E-06 0.306383E-05 + Pulay + GGA : -0.291790E-01 -0.168736E-01 0.681891E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.320167E-03 -0.197030E-03 -0.400553E-01 + atom # 230 + Hellmann-Feynman : -0.751934E-05 0.901399E-01 0.516792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184496E-07 0.103069E-04 0.117988E-03 + Hartree pot. SCF incomplete : 0.336925E-05 -0.158900E-06 0.149880E-05 + Pulay + GGA : 0.426857E-05 -0.900892E-01 -0.516750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.100029E-06 0.608753E-04 0.161430E-03 + atom # 231 + Hellmann-Feynman : -0.135410E-05 0.473938E-04 0.503860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.205356E-07 0.294724E-06 0.225978E-03 + Hartree pot. SCF incomplete : -0.149861E-05 -0.802387E-06 -0.341646E-05 + Pulay + GGA : 0.316247E-05 -0.394436E-04 -0.503963E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.289227E-06 0.744255E-05 0.119177E-03 + atom # 232 + Hellmann-Feynman : 0.101693E+00 0.587625E-01 -0.434135E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.728533E-05 -0.441855E-05 -0.112192E-03 + Hartree pot. SCF incomplete : -0.521098E-06 -0.354801E-06 0.928732E-05 + Pulay + GGA : -0.101675E+00 -0.587413E-01 0.433719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.107695E-04 0.164494E-04 -0.519170E-03 + atom # 233 + Hellmann-Feynman : -0.205035E-04 0.201138E-01 0.657357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136333E-07 0.181420E-04 0.318338E-03 + Hartree pot. SCF incomplete : 0.581584E-06 -0.748456E-05 0.588355E-05 + Pulay + GGA : 0.203743E-04 -0.202129E-01 -0.658302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.438774E-06 -0.884412E-04 -0.620062E-03 + atom # 234 + Hellmann-Feynman : 0.217270E-04 0.148521E-04 -0.579168E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261951E-07 -0.622697E-06 -0.248372E-03 + Hartree pot. SCF incomplete : -0.146881E-04 -0.831382E-05 -0.155244E-05 + Pulay + GGA : -0.394216E-05 0.377140E-05 0.578745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.307050E-05 0.968697E-05 -0.673458E-03 + atom # 235 + Hellmann-Feynman : 0.150535E+00 0.871168E-01 0.190837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149260E-04 0.799255E-05 -0.140268E-03 + Hartree pot. SCF incomplete : -0.705203E-05 -0.395562E-05 0.127754E-04 + Pulay + GGA : -0.150551E+00 -0.871221E-01 -0.191076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.823838E-05 -0.125622E-05 -0.365888E-03 + atom # 236 + Hellmann-Feynman : -0.632781E-04 0.126473E-01 -0.143299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.740698E-06 -0.665513E-04 0.552379E-02 + Hartree pot. SCF incomplete : 0.602322E-07 -0.360913E-08 0.388470E-05 + Pulay + GGA : 0.427676E-04 -0.126510E-01 0.144133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.211909E-04 -0.702572E-04 0.889540E-01 + atom # 237 + Hellmann-Feynman : 0.310604E-04 -0.521789E-04 0.204402E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121614E-06 0.185896E-05 0.194071E-02 + Hartree pot. SCF incomplete : -0.174049E-05 -0.896528E-06 0.157941E-05 + Pulay + GGA : -0.288854E-04 0.600048E-04 -0.209486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.312906E-06 0.878830E-05 -0.314160E-02 + atom # 238 + Hellmann-Feynman : 0.462194E-01 0.264038E-01 -0.186018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111443E-04 0.224829E-04 -0.647399E-02 + Hartree pot. SCF incomplete : -0.277064E-06 -0.164241E-06 -0.912720E-05 + Pulay + GGA : -0.460801E-01 -0.263723E-01 0.192485E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.150203E-03 0.538586E-04 0.581955E-01 + atom # 239 + Hellmann-Feynman : 0.155867E-01 -0.707142E-02 0.191256E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131910E-03 -0.202407E-03 0.534054E-02 + Hartree pot. SCF incomplete : 0.437554E-06 0.988786E-06 -0.279669E-06 + Pulay + GGA : -0.152901E-01 0.739784E-02 -0.192128E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.165136E-03 0.125002E-03 -0.337679E-02 + atom # 240 + Hellmann-Feynman : 0.667318E-05 -0.493588E-01 0.142739E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216859E-07 0.190605E-03 -0.301965E-02 + Hartree pot. SCF incomplete : -0.525686E-07 0.293193E-06 0.863602E-05 + Pulay + GGA : -0.647893E-05 0.475706E-01 -0.143415E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.119990E-06 -0.159735E-02 -0.705592E-01 + atom # 241 + Hellmann-Feynman : -0.472095E-01 -0.399359E-01 -0.144717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376972E-06 -0.781897E-05 -0.815419E-04 + Hartree pot. SCF incomplete : 0.241516E-06 -0.313458E-06 0.345093E-05 + Pulay + GGA : 0.472239E-01 0.399313E-01 0.144684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.142258E-04 -0.127436E-04 -0.111286E-03 + atom # 242 + Hellmann-Feynman : 0.200936E-01 -0.674683E-01 -0.156918E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.535199E-05 0.149417E-05 -0.154596E-02 + Hartree pot. SCF incomplete : 0.152223E-06 0.850511E-06 0.227585E-05 + Pulay + GGA : -0.202050E-01 0.649105E-01 0.130045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.105815E-03 -0.255543E-02 -0.284167E-01 + atom # 243 + Hellmann-Feynman : 0.134227E-04 -0.904798E-02 -0.757753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114693E-07 0.673925E-05 0.198012E-04 + Hartree pot. SCF incomplete : 0.409322E-06 0.765660E-06 0.231134E-05 + Pulay + GGA : -0.131573E-04 0.771326E-02 0.713881E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.663237E-06 -0.132721E-02 -0.438498E-01 + atom # 244 + Hellmann-Feynman : 0.418172E-02 -0.355632E-01 0.537521E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171716E-04 -0.956330E-05 0.875621E-04 + Hartree pot. SCF incomplete : 0.791122E-05 0.439105E-05 0.993662E-05 + Pulay + GGA : -0.398811E-02 0.356844E-01 -0.536833E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.218695E-03 0.116060E-03 0.785705E-03 + atom # 245 + Hellmann-Feynman : 0.967934E-03 -0.678087E-02 0.463289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467949E-05 -0.399208E-05 0.207354E-03 + Hartree pot. SCF incomplete : -0.202866E-06 0.236308E-06 0.229672E-05 + Pulay + GGA : -0.924181E-03 0.679408E-02 -0.463166E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.482301E-04 0.945679E-05 0.332627E-03 + atom # 246 + Hellmann-Feynman : 0.168797E-04 -0.110695E+00 -0.467448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.316589E-07 0.102636E-04 -0.116680E-03 + Hartree pot. SCF incomplete : -0.928748E-06 -0.329801E-05 -0.164276E-04 + Pulay + GGA : -0.179388E-04 0.110729E+00 0.467297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.195620E-05 0.415903E-04 -0.283898E-03 + atom # 247 + Hellmann-Feynman : -0.122196E+00 -0.712706E-02 0.593258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552778E-05 -0.937978E-05 0.256234E-03 + Hartree pot. SCF incomplete : -0.369020E-05 -0.202165E-05 0.112826E-04 + Pulay + GGA : 0.122352E+00 0.703940E-02 -0.593809E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.146928E-03 -0.990682E-04 -0.283703E-03 + atom # 248 + Hellmann-Feynman : 0.908153E-01 0.374536E-01 -0.537574E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114200E-04 -0.115474E-04 -0.263584E-03 + Hartree pot. SCF incomplete : 0.773044E-05 0.101197E-04 -0.310542E-05 + Pulay + GGA : -0.905203E-01 -0.374650E-01 0.537471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.314102E-03 -0.128114E-04 -0.369949E-03 + atom # 249 + Hellmann-Feynman : 0.739017E-05 -0.366060E-01 0.178259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129225E-09 -0.573286E-05 -0.150553E-03 + Hartree pot. SCF incomplete : 0.111107E-05 0.674745E-05 -0.148975E-04 + Pulay + GGA : -0.752436E-05 0.365959E-01 -0.178006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.977018E-06 -0.902249E-05 0.883894E-04 + atom # 250 + Hellmann-Feynman : -0.101712E+00 0.326167E-01 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435981E-04 0.120439E-03 0.635307E-02 + Hartree pot. SCF incomplete : -0.123041E-05 0.392185E-06 0.379433E-05 + Pulay + GGA : 0.101146E+00 -0.329788E-01 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.610880E-03 -0.241324E-03 0.887485E-01 + atom # 251 + Hellmann-Feynman : -0.991199E-01 0.145098E-01 0.244542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935195E-04 -0.454091E-05 0.206838E-02 + Hartree pot. SCF incomplete : 0.382815E-08 0.616119E-06 -0.583101E-05 + Pulay + GGA : 0.992060E-01 -0.145246E-01 -0.249431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.737831E-05 -0.187388E-04 -0.282733E-02 + atom # 252 + Hellmann-Feynman : 0.595979E-04 0.477702E-01 -0.174995E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907653E-06 -0.619722E-03 -0.662091E-02 + Hartree pot. SCF incomplete : -0.702286E-07 -0.454978E-06 -0.791634E-05 + Pulay + GGA : -0.172997E-04 -0.472070E-01 0.181520E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.431356E-04 -0.570058E-04 0.586240E-01 + atom # 253 + Hellmann-Feynman : 0.590476E-06 -0.623659E-01 0.200450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133199E-07 -0.175574E-03 0.541604E-02 + Hartree pot. SCF incomplete : -0.891588E-08 -0.379152E-06 0.879148E-06 + Pulay + GGA : -0.143062E-05 0.601630E-01 -0.200990E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.862377E-06 -0.237888E-02 0.133489E-04 + atom # 254 + Hellmann-Feynman : -0.164084E+00 0.409059E-02 0.142100E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357739E-03 -0.809971E-04 -0.277164E-02 + Hartree pot. SCF incomplete : -0.221951E-05 0.158221E-06 0.755908E-05 + Pulay + GGA : 0.158604E+00 -0.333913E-02 -0.142814E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.512408E-02 0.670621E-03 -0.741554E-01 + atom # 255 + Hellmann-Feynman : -0.231861E-04 -0.600803E-01 -0.181807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265918E-08 -0.413744E-05 -0.915244E-04 + Hartree pot. SCF incomplete : 0.402511E-06 0.438723E-06 0.301316E-05 + Pulay + GGA : 0.229815E-04 0.601358E-01 0.181876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.195205E-06 0.518421E-04 -0.194177E-04 + atom # 256 + Hellmann-Feynman : -0.197025E-05 0.356457E-01 -0.192805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.727335E-08 0.839982E-06 -0.151724E-02 + Hartree pot. SCF incomplete : 0.174034E-06 0.377956E-06 0.232261E-05 + Pulay + GGA : 0.128668E-05 -0.331022E-01 0.165052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.502259E-06 0.254473E-02 -0.292677E-01 + atom # 257 + Hellmann-Feynman : -0.725790E-03 -0.318276E-01 -0.635498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256763E-05 0.226035E-05 0.265529E-05 + Hartree pot. SCF incomplete : -0.804592E-06 -0.204085E-07 0.245648E-05 + Pulay + GGA : 0.901217E-03 0.304362E-01 0.596240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.172055E-03 -0.138912E-02 -0.392530E-01 + atom # 258 + Hellmann-Feynman : 0.135849E-05 -0.617476E-01 0.420191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236881E-08 -0.146252E-04 0.626315E-04 + Hartree pot. SCF incomplete : -0.766059E-06 -0.861704E-05 0.101085E-04 + Pulay + GGA : 0.503171E-06 0.618633E-01 -0.418883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.109323E-05 0.924720E-04 0.138159E-02 + atom # 259 + Hellmann-Feynman : 0.917018E-05 0.265339E-01 0.462131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251179E-07 0.797995E-05 0.206262E-03 + Hartree pot. SCF incomplete : 0.461840E-06 0.483177E-06 0.313669E-05 + Pulay + GGA : -0.844935E-05 -0.263856E-01 -0.461792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.115756E-05 0.156731E-03 0.548188E-03 + atom # 260 + Hellmann-Feynman : 0.542971E-01 -0.297794E-01 -0.417368E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130729E-05 -0.236956E-05 -0.122842E-03 + Hartree pot. SCF incomplete : 0.437651E-05 0.253048E-05 -0.152668E-04 + Pulay + GGA : -0.543921E-01 0.298990E-01 0.417730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.893685E-04 0.119803E-03 0.223973E-03 + atom # 261 + Hellmann-Feynman : -0.120334E-04 0.596606E-03 0.572096E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500221E-08 -0.917870E-05 0.369185E-03 + Hartree pot. SCF incomplete : 0.116688E-05 0.253732E-05 0.128318E-04 + Pulay + GGA : 0.111897E-04 -0.561958E-03 -0.571782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.328247E-06 0.280069E-04 0.696703E-03 + atom # 262 + Hellmann-Feynman : 0.295300E-04 -0.508426E-01 -0.464118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207319E-07 -0.222377E-04 -0.294895E-03 + Hartree pot. SCF incomplete : -0.305756E-07 0.721777E-06 -0.416810E-05 + Pulay + GGA : -0.281361E-04 0.510064E-01 0.464943E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.138404E-05 0.142354E-03 0.525144E-03 + atom # 263 + Hellmann-Feynman : 0.236489E-01 -0.145726E-01 0.217431E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.805873E-05 -0.197338E-04 -0.164239E-03 + Hartree pot. SCF incomplete : -0.815642E-05 -0.532080E-05 -0.130073E-04 + Pulay + GGA : -0.237556E-01 0.146344E-01 -0.216541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.122952E-03 0.367792E-04 0.712238E-03 + atom # 264 + Hellmann-Feynman : -0.370771E-04 -0.139962E+00 -0.142408E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280509E-06 -0.244557E-03 0.623203E-02 + Hartree pot. SCF incomplete : -0.184804E-06 -0.119017E-06 0.322704E-05 + Pulay + GGA : -0.149415E-04 0.139889E+00 0.143238E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.519229E-04 -0.318294E-03 0.892715E-01 + atom # 265 + Hellmann-Feynman : 0.895535E-05 -0.299762E-01 0.190892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128554E-06 0.439050E-04 0.201020E-02 + Hartree pot. SCF incomplete : -0.210140E-06 0.428712E-06 -0.694377E-05 + Pulay + GGA : -0.908153E-05 0.298248E-01 -0.195297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.464869E-06 -0.107007E-03 -0.240182E-02 + atom # 266 + Hellmann-Feynman : -0.252245E-01 -0.123451E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123241E-03 -0.853579E-03 -0.662056E-02 + Hartree pot. SCF incomplete : -0.103036E-05 -0.639497E-06 -0.663147E-05 + Pulay + GGA : 0.252990E-01 0.128894E-01 0.196138E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.196772E-03 -0.309952E-03 0.587813E-01 + atom # 267 + Hellmann-Feynman : -0.646789E-02 -0.363975E-02 0.181882E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144339E-03 -0.102134E-03 0.546242E-02 + Hartree pot. SCF incomplete : -0.263336E-06 -0.157953E-06 -0.686711E-06 + Pulay + GGA : 0.752846E-02 0.425223E-02 -0.182843E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.915971E-03 0.510191E-03 -0.415531E-02 + atom # 268 + Hellmann-Feynman : 0.376827E-05 -0.296425E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.673101E-07 -0.273362E-03 -0.303705E-02 + Hartree pot. SCF incomplete : -0.237980E-06 0.120325E-05 0.748884E-05 + Pulay + GGA : -0.368901E-05 0.293604E-01 -0.144720E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.226031E-06 -0.554243E-03 -0.654666E-01 + atom # 269 + Hellmann-Feynman : 0.303391E-02 0.175762E-02 -0.156532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256256E-05 0.211460E-05 -0.821421E-04 + Hartree pot. SCF incomplete : 0.273993E-07 -0.165850E-07 0.394574E-05 + Pulay + GGA : -0.300835E-02 -0.173928E-02 0.156681E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.281442E-04 0.204349E-04 0.707074E-04 + atom # 270 + Hellmann-Feynman : 0.439045E-01 -0.325742E-01 -0.239367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116179E-04 -0.162349E-04 -0.152518E-02 + Hartree pot. SCF incomplete : 0.234805E-06 -0.858780E-07 0.229623E-05 + Pulay + GGA : -0.415408E-01 0.315243E-01 0.209141E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.235230E-02 -0.106618E-02 -0.317487E-01 + atom # 271 + Hellmann-Feynman : -0.134468E-06 -0.589354E-01 -0.614409E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.445429E-08 0.529373E-05 0.193500E-05 + Hartree pot. SCF incomplete : -0.893072E-07 0.319545E-06 0.283841E-05 + Pulay + GGA : -0.160996E-05 0.576565E-01 0.575214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.183819E-05 -0.127336E-02 -0.391901E-01 + atom # 272 + Hellmann-Feynman : -0.797320E-01 -0.459346E-01 0.437988E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.645199E-05 -0.413177E-05 0.745747E-04 + Hartree pot. SCF incomplete : 0.578609E-05 0.325797E-05 -0.167843E-04 + Pulay + GGA : 0.797446E-01 0.459489E-01 -0.436492E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.118552E-04 0.133682E-04 0.155396E-02 + atom # 273 + Hellmann-Feynman : 0.132204E-02 -0.415154E-01 0.472470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885720E-05 -0.121545E-04 0.188115E-03 + Hartree pot. SCF incomplete : 0.910580E-06 -0.348510E-06 0.987676E-06 + Pulay + GGA : -0.124353E-02 0.416070E-01 -0.471864E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.705589E-04 0.790816E-04 0.795457E-03 + atom # 274 + Hellmann-Feynman : -0.254519E-04 -0.153873E-01 -0.386273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178034E-08 0.107610E-04 -0.126195E-03 + Hartree pot. SCF incomplete : -0.464301E-06 0.791397E-05 -0.107758E-04 + Pulay + GGA : 0.251680E-04 0.155112E-01 0.387020E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.746462E-06 0.142580E-03 0.610320E-03 + atom # 275 + Hellmann-Feynman : 0.843176E-02 0.474040E-02 0.619123E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426076E-05 0.479630E-05 0.371106E-03 + Hartree pot. SCF incomplete : 0.394951E-06 0.325274E-06 -0.132166E-04 + Pulay + GGA : -0.851242E-02 -0.479261E-02 -0.618619E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.760106E-04 -0.470895E-04 0.861823E-03 + atom # 276 + Hellmann-Feynman : 0.575307E-02 -0.256365E-01 -0.422453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534955E-05 0.117397E-04 -0.237325E-03 + Hartree pot. SCF incomplete : 0.142889E-04 -0.229877E-04 -0.259358E-05 + Pulay + GGA : -0.572338E-02 0.257292E-01 0.423673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.386223E-04 0.815187E-04 0.980401E-03 + atom # 277 + Hellmann-Feynman : -0.247897E-05 -0.207840E-01 0.142056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112609E-07 0.172049E-04 -0.125812E-03 + Hartree pot. SCF incomplete : -0.399495E-05 0.331492E-06 -0.459703E-05 + Pulay + GGA : 0.734750E-05 0.207855E-01 -0.140725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.884841E-06 0.189573E-04 0.120071E-02 + atom # 278 + Hellmann-Feynman : -0.778842E-01 -0.450684E-01 -0.144117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466393E-03 -0.231104E-03 0.576864E-02 + Hartree pot. SCF incomplete : 0.152889E-06 0.772521E-07 0.298794E-05 + Pulay + GGA : 0.778604E-01 0.451084E-01 0.144953E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.490048E-03 -0.191019E-03 0.894440E-01 + atom # 279 + Hellmann-Feynman : -0.593692E-01 -0.393525E-01 0.244610E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376099E-04 0.291085E-04 0.204624E-02 + Hartree pot. SCF incomplete : 0.960324E-06 -0.988621E-06 -0.439652E-05 + Pulay + GGA : 0.592346E-01 0.391530E-01 -0.248460E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.171211E-03 -0.171389E-03 -0.180758E-02 + atom # 280 + Hellmann-Feynman : 0.423747E-04 -0.133537E-01 -0.179254E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.607852E-06 -0.209488E-03 -0.655687E-02 + Hartree pot. SCF incomplete : -0.904548E-06 -0.190543E-06 -0.880590E-05 + Pulay + GGA : -0.853149E-05 0.132615E-01 0.185877E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.335465E-04 -0.301789E-03 0.596658E-01 + atom # 281 + Hellmann-Feynman : -0.541537E-01 0.314658E-01 0.200449E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135941E-03 0.598666E-04 0.541602E-02 + Hartree pot. SCF incomplete : -0.336822E-06 0.188468E-06 0.884082E-06 + Pulay + GGA : 0.522446E-01 -0.303693E-01 -0.200990E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.204541E-02 0.115661E-02 0.579442E-05 + atom # 282 + Hellmann-Feynman : -0.256691E-01 0.148395E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201535E-03 0.750347E-04 -0.303660E-02 + Hartree pot. SCF incomplete : 0.952899E-06 -0.811025E-06 0.750231E-05 + Pulay + GGA : 0.254246E-01 -0.147028E-01 -0.144720E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.445118E-03 0.210880E-03 -0.654678E-01 + atom # 283 + Hellmann-Feynman : -0.521568E-01 0.300681E-01 -0.181834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432828E-05 0.341416E-05 -0.912096E-04 + Hartree pot. SCF incomplete : 0.565067E-06 0.106741E-06 0.300891E-05 + Pulay + GGA : 0.522055E-01 -0.300942E-01 0.181900E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.448691E-04 -0.225812E-04 -0.227797E-04 + atom # 284 + Hellmann-Feynman : -0.617242E-02 0.543930E-01 -0.239178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200145E-04 -0.163491E-05 -0.152513E-02 + Hartree pot. SCF incomplete : 0.436354E-07 0.247264E-06 0.230322E-05 + Pulay + GGA : 0.648300E-02 -0.518813E-01 0.208956E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.290607E-03 0.251029E-02 -0.317451E-01 + atom # 285 + Hellmann-Feynman : -0.510303E-01 0.294871E-01 -0.614357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352623E-05 -0.689121E-06 0.186418E-05 + Hartree pot. SCF incomplete : 0.247890E-06 -0.244491E-06 0.280024E-05 + Pulay + GGA : 0.499358E-01 -0.288666E-01 0.575165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.109073E-02 0.619531E-03 -0.391883E-01 + atom # 286 + Hellmann-Feynman : -0.535940E-01 0.310503E-01 0.420278E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127219E-04 0.710957E-05 0.627893E-04 + Hartree pot. SCF incomplete : -0.808260E-05 0.404553E-05 0.961838E-05 + Pulay + GGA : 0.536917E-01 -0.310846E-01 -0.418965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.768376E-04 -0.231608E-04 0.138476E-02 + atom # 287 + Hellmann-Feynman : -0.352489E-01 0.220211E-01 0.472394E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151192E-04 -0.113303E-05 0.188233E-03 + Hartree pot. SCF incomplete : 0.659268E-07 0.906184E-06 0.984049E-06 + Pulay + GGA : 0.353694E-01 -0.219918E-01 -0.471790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.105452E-03 0.290702E-04 0.792765E-03 + atom # 288 + Hellmann-Feynman : -0.133575E-01 0.769750E-02 -0.386308E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964149E-05 -0.559575E-05 -0.126331E-03 + Hartree pot. SCF incomplete : 0.661850E-05 -0.423353E-05 -0.106864E-04 + Pulay + GGA : 0.134599E-01 -0.774683E-02 0.387053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.118635E-03 -0.591517E-04 0.608038E-03 + atom # 289 + Hellmann-Feynman : 0.587816E-03 -0.360175E-03 0.572072E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107911E-04 0.593507E-05 0.367956E-03 + Hartree pot. SCF incomplete : 0.289914E-05 -0.218322E-06 0.127595E-04 + Pulay + GGA : -0.575258E-03 0.367394E-03 -0.571760E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.466561E-05 0.129361E-04 0.692010E-03 + atom # 290 + Hellmann-Feynman : -0.192716E-01 0.178376E-01 -0.422488E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773497E-05 -0.119528E-04 -0.237593E-03 + Hartree pot. SCF incomplete : -0.143208E-04 0.229921E-04 -0.232264E-05 + Pulay + GGA : 0.193699E-01 -0.178428E-01 0.423704E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.916694E-04 0.586396E-05 0.976244E-03 + atom # 291 + Hellmann-Feynman : -0.180896E-01 0.102858E-01 0.142036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142930E-04 -0.914953E-05 -0.126147E-03 + Hartree pot. SCF incomplete : -0.172475E-05 -0.378143E-05 -0.437110E-05 + Pulay + GGA : 0.180932E-01 -0.102685E-01 -0.140712E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.161663E-04 0.435113E-05 0.119354E-02 + atom # 292 + Hellmann-Feynman : -0.121044E+00 0.698523E-01 -0.142409E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246665E-03 0.182730E-03 0.622616E-02 + Hartree pot. SCF incomplete : -0.223303E-06 -0.631507E-07 0.322909E-05 + Pulay + GGA : 0.120929E+00 -0.698143E-01 0.143239E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.362203E-03 0.220614E-03 0.892334E-01 + atom # 293 + Hellmann-Feynman : -0.634272E-01 -0.320122E-01 0.244582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215038E-05 -0.434731E-04 0.204555E-02 + Hartree pot. SCF incomplete : -0.430548E-06 0.123343E-05 -0.439909E-05 + Pulay + GGA : 0.631795E-01 0.320008E-01 -0.248419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.246017E-03 -0.536722E-04 -0.179630E-02 + atom # 294 + Hellmann-Feynman : -0.111834E-01 0.618170E-02 -0.179249E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197267E-03 0.131054E-03 -0.655637E-02 + Hartree pot. SCF incomplete : -0.612651E-06 -0.704219E-06 -0.875152E-05 + Pulay + GGA : 0.111553E-01 -0.619095E-02 0.185875E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.225906E-03 0.121092E-03 0.596902E-01 + atom # 295 + Hellmann-Feynman : -0.140808E-01 -0.970676E-02 0.191286E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933467E-04 0.186775E-03 0.533984E-02 + Hartree pot. SCF incomplete : 0.649857E-06 -0.250834E-06 0.304811E-06 + Pulay + GGA : 0.142151E-01 0.928505E-02 -0.192157E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.415813E-04 -0.235186E-03 -0.336413E-02 + atom # 296 + Hellmann-Feynman : -0.784653E-01 -0.143958E+00 0.142099E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144331E-03 0.288743E-03 -0.277195E-02 + Hartree pot. SCF incomplete : -0.971610E-06 -0.197883E-05 0.753863E-05 + Pulay + GGA : 0.763791E-01 0.138832E+00 -0.142813E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.194284E-02 -0.483890E-02 -0.741576E-01 + atom # 297 + Hellmann-Feynman : -0.109064E-01 0.607647E-01 -0.144593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.759937E-05 0.548267E-05 -0.812636E-04 + Hartree pot. SCF incomplete : 0.944688E-07 0.112162E-05 0.325228E-05 + Pulay + GGA : 0.108954E-01 -0.607724E-01 0.144554E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.184483E-04 -0.108933E-05 -0.117810E-03 + atom # 298 + Hellmann-Feynman : 0.309200E-01 -0.178280E-01 -0.192827E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438287E-06 -0.870724E-07 -0.151742E-02 + Hartree pot. SCF incomplete : 0.458103E-06 -0.205131E-07 0.230646E-05 + Pulay + GGA : -0.286802E-01 0.164874E-01 0.165070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224073E-02 -0.134074E-02 -0.292719E-01 + atom # 299 + Hellmann-Feynman : -0.278831E-01 0.153586E-01 -0.635604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.384964E-06 -0.123745E-05 0.255882E-05 + Hartree pot. SCF incomplete : -0.414736E-06 -0.681515E-06 0.242475E-05 + Pulay + GGA : 0.267769E-01 -0.145244E-01 0.596344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.110699E-02 0.832220E-03 -0.392544E-01 + atom # 300 + Hellmann-Feynman : -0.328656E-01 0.141034E-01 0.537487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159674E-04 -0.103902E-04 0.883860E-04 + Hartree pot. SCF incomplete : -0.983686E-06 -0.816035E-05 0.104994E-04 + Pulay + GGA : 0.328669E-01 -0.143161E-01 -0.536796E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.156910E-04 -0.231187E-03 0.790317E-03 + atom # 301 + Hellmann-Feynman : 0.230646E-01 -0.132289E-01 0.462019E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679590E-05 -0.349314E-05 0.205789E-03 + Hartree pot. SCF incomplete : 0.687629E-06 0.147262E-06 0.317660E-05 + Pulay + GGA : -0.229390E-01 0.131645E-01 -0.461684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.133040E-03 -0.678070E-04 0.544047E-03 + atom # 302 + Hellmann-Feynman : 0.136195E-02 0.618326E-01 -0.417315E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118361E-05 0.251173E-05 -0.122139E-03 + Hartree pot. SCF incomplete : 0.447248E-05 0.231878E-05 -0.152345E-04 + Pulay + GGA : -0.130979E-02 -0.619626E-01 0.417684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.554455E-04 -0.125233E-03 0.231603E-03 + atom # 303 + Hellmann-Feynman : 0.549079E-01 0.109184E+00 0.593226E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725150E-05 0.938725E-05 0.256311E-03 + Hartree pot. SCF incomplete : 0.947478E-06 0.206714E-05 0.113220E-04 + Pulay + GGA : -0.550663E-01 -0.109229E+00 -0.593778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : -0.164723E-03 -0.336269E-04 -0.285151E-03 + atom # 304 + Hellmann-Feynman : -0.439649E-01 0.255419E-01 -0.464209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184486E-04 0.977181E-05 -0.294878E-03 + Hartree pot. SCF incomplete : 0.548710E-06 -0.207252E-06 -0.398724E-05 + Pulay + GGA : 0.440994E-01 -0.255946E-01 0.465033E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.116556E-03 -0.431372E-04 0.525209E-03 + atom # 305 + Hellmann-Feynman : -0.934193E-03 0.277335E-01 0.217473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207746E-04 0.188175E-05 -0.164026E-03 + Hartree pot. SCF incomplete : -0.844937E-05 -0.465522E-05 -0.129453E-04 + Pulay + GGA : 0.920868E-03 -0.278144E-01 -0.216584E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.425487E-04 -0.837101E-04 0.711312E-03 + atom # 306 + Hellmann-Feynman : 0.790854E-01 0.717039E-01 -0.141856E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.868668E-04 0.309074E-04 0.633899E-02 + Hartree pot. SCF incomplete : 0.100048E-05 0.296756E-06 0.335248E-05 + Pulay + GGA : -0.791685E-01 -0.710770E-01 0.142679E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.469149E-05 0.658143E-03 0.887076E-01 + atom # 307 + Hellmann-Feynman : -0.259327E-01 0.148702E-01 0.190743E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345474E-04 -0.211084E-04 0.200881E-02 + Hartree pot. SCF incomplete : 0.203229E-06 -0.337130E-06 -0.693957E-05 + Pulay + GGA : 0.257836E-01 -0.147578E-01 -0.195136E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.114347E-03 0.909058E-04 -0.239128E-02 + atom # 308 + Hellmann-Feynman : -0.231201E-01 -0.160237E-01 -0.189580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.689383E-03 0.558147E-03 -0.662260E-02 + Hartree pot. SCF incomplete : -0.110833E-05 -0.588736E-06 -0.657714E-05 + Pulay + GGA : 0.236496E-01 0.157458E-01 0.196124E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.160971E-03 0.279640E-03 0.588113E-01 + atom # 309 + Hellmann-Feynman : -0.158460E+00 -0.912955E-01 0.187051E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248856E-03 0.124584E-03 0.539447E-02 + Hartree pot. SCF incomplete : -0.960871E-06 -0.568335E-06 -0.270455E-06 + Pulay + GGA : 0.153011E+00 0.881511E-01 -0.188053E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.520074E-02 -0.302036E-02 -0.462544E-02 + atom # 310 + Hellmann-Feynman : -0.102556E+00 -0.879740E-01 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606744E-03 0.356891E-03 -0.200964E-02 + Hartree pot. SCF incomplete : -0.197789E-05 -0.124272E-05 0.507313E-05 + Pulay + GGA : 0.989735E-01 0.838095E-01 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.297730E-02 -0.380889E-02 -0.679161E-01 + atom # 311 + Hellmann-Feynman : -0.161303E-01 -0.934271E-02 -0.153851E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141479E-04 0.921928E-05 -0.876165E-04 + Hartree pot. SCF incomplete : 0.122578E-06 0.609780E-07 0.351809E-05 + Pulay + GGA : 0.160779E-01 0.931584E-02 0.153732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.380568E-04 -0.175928E-04 -0.202789E-03 + atom # 312 + Hellmann-Feynman : -0.685293E-01 0.162876E-01 -0.157139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160963E-05 -0.502386E-05 -0.154594E-02 + Hartree pot. SCF incomplete : 0.694099E-06 -0.153006E-06 0.242056E-05 + Pulay + GGA : 0.663987E-01 -0.149782E-01 0.130259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.213155E-02 0.130424E-02 -0.284242E-01 + atom # 313 + Hellmann-Feynman : -0.535779E-01 -0.353422E-01 -0.667543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249263E-05 0.139822E-05 0.578860E-05 + Hartree pot. SCF incomplete : -0.619769E-06 -0.334704E-06 0.359916E-05 + Pulay + GGA : 0.517882E-01 0.358046E-01 0.625239E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.178787E-02 0.463427E-03 -0.422946E-01 + atom # 314 + Hellmann-Feynman : -0.646201E-01 -0.372031E-01 0.566946E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921039E-05 0.513786E-05 0.988387E-04 + Hartree pot. SCF incomplete : 0.685279E-05 0.391512E-05 -0.176663E-04 + Pulay + GGA : 0.643083E-01 0.370327E-01 -0.566667E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.295721E-03 -0.161308E-03 0.360227E-03 + atom # 315 + Hellmann-Feynman : -0.648933E-02 0.263359E-02 0.463286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.617149E-05 -0.134674E-05 0.207452E-03 + Hartree pot. SCF incomplete : 0.660953E-06 -0.665887E-06 0.162022E-05 + Pulay + GGA : 0.646559E-02 -0.266450E-02 -0.463164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.292425E-04 -0.329172E-04 0.330676E-03 + atom # 316 + Hellmann-Feynman : -0.375349E-02 -0.602257E-01 -0.454003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482693E-05 -0.173841E-05 -0.122127E-03 + Hartree pot. SCF incomplete : -0.890019E-06 0.766561E-05 -0.109898E-04 + Pulay + GGA : 0.360957E-02 0.600201E-01 0.453958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.139984E-03 -0.199645E-03 -0.178334E-03 + atom # 317 + Hellmann-Feynman : 0.987911E-01 0.570592E-01 0.700781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.459574E-04 0.262085E-04 0.325669E-03 + Hartree pot. SCF incomplete : 0.912716E-06 0.596125E-06 -0.137519E-04 + Pulay + GGA : -0.988559E-01 -0.570939E-01 -0.701457E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.179517E-04 -0.784847E-05 -0.364006E-03 + atom # 318 + Hellmann-Feynman : -0.130619E-01 -0.972427E-01 -0.537593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147324E-04 -0.484007E-05 -0.263182E-03 + Hartree pot. SCF incomplete : 0.145098E-04 -0.222069E-04 -0.265418E-05 + Pulay + GGA : 0.128865E-01 0.970212E-01 0.537495E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.175704E-03 -0.248546E-03 -0.364505E-03 + atom # 319 + Hellmann-Feynman : 0.144788E-01 -0.112739E+00 0.151723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770911E-05 -0.161064E-04 -0.129026E-03 + Hartree pot. SCF incomplete : -0.387362E-05 0.601072E-06 -0.529054E-05 + Pulay + GGA : -0.148789E-01 0.112350E+00 -0.151907E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.396264E-03 -0.404467E-03 -0.318311E-03 + atom # 320 + Hellmann-Feynman : 0.318394E-01 0.183289E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357841E-04 0.593069E-04 0.667820E-02 + Hartree pot. SCF incomplete : 0.140974E-05 0.795414E-06 0.242309E-05 + Pulay + GGA : -0.313049E-01 -0.180154E-01 0.142097E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.571745E-03 0.373593E-03 0.882342E-01 + atom # 321 + Hellmann-Feynman : 0.619938E-01 0.784816E-01 0.244557E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407212E-04 0.836571E-04 0.206845E-02 + Hartree pot. SCF incomplete : 0.586459E-06 -0.989625E-06 -0.429718E-05 + Pulay + GGA : -0.620545E-01 -0.785251E-01 -0.249448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.194103E-04 0.391466E-04 -0.282713E-02 + atom # 322 + Hellmann-Feynman : 0.694374E-01 0.712716E-01 -0.211082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119552E-02 0.434726E-03 -0.697959E-02 + Hartree pot. SCF incomplete : -0.659212E-06 -0.216352E-06 -0.566447E-05 + Pulay + GGA : -0.679125E-01 -0.714874E-01 0.217560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.328724E-03 0.218668E-03 0.577897E-01 + atom # 323 + Hellmann-Feynman : -0.155752E-01 -0.707790E-02 0.191257E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131842E-03 -0.202379E-03 0.534051E-02 + Hartree pot. SCF incomplete : 0.934453E-07 0.698694E-06 0.270707E-06 + Pulay + GGA : 0.152775E-01 0.740432E-02 -0.192129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.165691E-03 0.124747E-03 -0.337606E-02 + atom # 324 + Hellmann-Feynman : -0.127692E+00 -0.446288E-01 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648094E-03 0.285272E-03 -0.201083E-02 + Hartree pot. SCF incomplete : -0.205111E-05 -0.109290E-05 0.508350E-05 + Pulay + GGA : 0.122299E+00 0.435996E-01 -0.144290E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.474719E-02 -0.745052E-03 -0.679157E-01 + atom # 325 + Hellmann-Feynman : 0.471982E-01 -0.399282E-01 -0.144708E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403473E-06 -0.781959E-05 -0.815370E-04 + Hartree pot. SCF incomplete : 0.950468E-06 -0.475162E-06 0.326175E-05 + Pulay + GGA : -0.472152E-01 0.399243E-01 0.144675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.157232E-04 -0.121709E-04 -0.111255E-03 + atom # 326 + Hellmann-Feynman : -0.200747E-01 -0.674660E-01 -0.156938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534932E-05 0.149195E-05 -0.154595E-02 + Hartree pot. SCF incomplete : 0.170866E-06 0.655120E-06 0.244896E-05 + Pulay + GGA : 0.201861E-01 0.649083E-01 0.130065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.106222E-03 -0.255553E-02 -0.284169E-01 + atom # 327 + Hellmann-Feynman : -0.576012E-01 -0.286841E-01 -0.667386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111592E-05 0.372744E-05 0.588753E-05 + Hartree pot. SCF incomplete : -0.588023E-06 -0.373027E-06 0.359180E-05 + Pulay + GGA : 0.571129E-01 0.268871E-01 0.625090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.487797E-03 -0.179362E-02 -0.422860E-01 + atom # 328 + Hellmann-Feynman : -0.417845E-02 -0.355762E-01 0.537525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171743E-04 -0.955961E-05 0.875158E-04 + Hartree pot. SCF incomplete : -0.789127E-05 0.357490E-05 0.100137E-04 + Pulay + GGA : 0.398439E-02 0.356986E-01 -0.536835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.219132E-03 0.116348E-03 0.787507E-03 + atom # 329 + Hellmann-Feynman : -0.942957E-03 -0.676841E-02 0.463302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.464609E-05 -0.396998E-05 0.207392E-03 + Hartree pot. SCF incomplete : -0.376794E-06 0.879471E-06 0.159300E-05 + Pulay + GGA : 0.896774E-03 0.677985E-02 -0.463181E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.512064E-04 0.835069E-05 0.329805E-03 + atom # 330 + Hellmann-Feynman : -0.541606E-01 0.269562E-01 -0.454026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104434E-05 0.503193E-05 -0.122117E-03 + Hartree pot. SCF incomplete : 0.617348E-05 -0.446975E-05 -0.108599E-04 + Pulay + GGA : 0.539019E-01 -0.269614E-01 0.453976E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.251459E-03 -0.464127E-05 -0.182677E-03 + atom # 331 + Hellmann-Feynman : 0.122172E+00 -0.713177E-02 0.593283E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.555454E-05 -0.934628E-05 0.256292E-03 + Hartree pot. SCF incomplete : 0.239686E-05 -0.222324E-06 0.112362E-04 + Pulay + GGA : -0.122327E+00 0.704249E-02 -0.593835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.146543E-03 -0.988476E-04 -0.284189E-03 + atom # 332 + Hellmann-Feynman : -0.907683E-01 0.374481E-01 -0.537581E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114202E-04 -0.115193E-04 -0.263580E-03 + Hartree pot. SCF incomplete : -0.134881E-04 0.226538E-04 -0.238243E-05 + Pulay + GGA : 0.904840E-01 -0.374752E-01 0.537476E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.309195E-03 -0.159907E-04 -0.370943E-03 + atom # 333 + Hellmann-Feynman : -0.906297E-01 0.690039E-01 0.151674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.992222E-05 0.132929E-04 -0.129878E-03 + Hartree pot. SCF incomplete : -0.139222E-05 -0.384374E-05 -0.509913E-05 + Pulay + GGA : 0.900804E-01 -0.691479E-01 -0.151866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.560568E-03 -0.134581E-03 -0.326850E-03 + atom # 334 + Hellmann-Feynman : 0.101571E+00 0.326367E-01 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428617E-04 0.120652E-03 0.635318E-02 + Hartree pot. SCF incomplete : 0.715398E-06 0.676039E-06 0.342549E-05 + Pulay + GGA : -0.101068E+00 -0.330144E-01 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.546438E-03 -0.256367E-03 0.887393E-01 + atom # 335 + Hellmann-Feynman : 0.991256E-01 0.144802E-01 0.244518E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.932119E-04 -0.457496E-05 0.206842E-02 + Hartree pot. SCF incomplete : -0.618934E-06 0.936120E-06 -0.431039E-05 + Pulay + GGA : -0.992097E-01 -0.144937E-01 -0.249409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.852654E-05 -0.171749E-04 -0.282645E-02 + atom # 336 + Hellmann-Feynman : 0.966924E-01 0.242392E-01 -0.211073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241979E-03 -0.122407E-02 -0.696251E-02 + Hartree pot. SCF incomplete : -0.472554E-06 -0.433187E-06 -0.565231E-05 + Pulay + GGA : -0.960737E-01 -0.228847E-01 0.217547E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.376245E-03 0.129944E-03 0.577685E-01 + atom # 337 + Hellmann-Feynman : -0.818095E-01 -0.165783E-01 0.190646E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296437E-03 -0.258228E-03 0.524239E-02 + Hartree pot. SCF incomplete : -0.136465E-05 -0.678982E-06 0.241931E-06 + Pulay + GGA : 0.779962E-01 0.168820E-01 -0.191656E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.351820E-02 0.448141E-04 -0.485750E-02 + atom # 338 + Hellmann-Feynman : -0.149486E+00 -0.208836E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706458E-03 -0.208484E-03 -0.123427E-02 + Hartree pot. SCF incomplete : -0.188478E-05 0.930319E-06 0.380545E-05 + Pulay + GGA : 0.142600E+00 0.204376E-01 -0.145038E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.618165E-02 -0.653512E-03 -0.631809E-01 + atom # 339 + Hellmann-Feynman : -0.234336E-02 -0.625339E-01 -0.197839E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.984719E-06 0.150735E-04 -0.103117E-03 + Hartree pot. SCF incomplete : 0.655745E-06 0.124888E-06 0.343396E-05 + Pulay + GGA : 0.227735E-02 0.625704E-01 0.197883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.643652E-04 0.517687E-04 -0.549928E-04 + atom # 340 + Hellmann-Feynman : -0.559269E-01 -0.299299E-02 -0.207202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244887E-04 0.163737E-04 -0.153536E-02 + Hartree pot. SCF incomplete : -0.290443E-06 0.702713E-06 0.266447E-05 + Pulay + GGA : 0.541894E-01 0.342792E-02 0.176809E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.176226E-02 0.452003E-03 -0.319259E-01 + atom # 341 + Hellmann-Feynman : -0.537980E-01 -0.122601E-01 -0.646422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268546E-04 0.133435E-04 0.847534E-06 + Hartree pot. SCF incomplete : -0.137737E-05 0.233912E-06 0.349944E-05 + Pulay + GGA : 0.522305E-01 0.114254E-01 0.604703E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.159580E-02 -0.821103E-03 -0.417147E-01 + atom # 342 + Hellmann-Feynman : -0.719560E-02 -0.480505E-01 0.436788E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638143E-05 0.620093E-05 0.120414E-03 + Hartree pot. SCF incomplete : -0.221293E-05 -0.155200E-05 -0.134229E-05 + Pulay + GGA : 0.696921E-02 0.481155E-01 -0.435850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.222222E-03 0.697001E-04 0.105711E-02 + atom # 343 + Hellmann-Feynman : 0.118005E-01 -0.995918E-02 0.452714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116709E-04 0.115786E-04 0.173260E-03 + Hartree pot. SCF incomplete : 0.178194E-06 0.112700E-05 0.149157E-05 + Pulay + GGA : -0.119437E-01 0.100105E-01 -0.452431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.131375E-03 0.640263E-04 0.458281E-03 + atom # 344 + Hellmann-Feynman : 0.166538E-01 -0.644667E-01 -0.486289E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747903E-05 0.111290E-04 -0.123192E-03 + Hartree pot. SCF incomplete : -0.301980E-05 0.156610E-05 0.393777E-05 + Pulay + GGA : -0.168992E-01 0.644858E-01 0.486284E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.240935E-03 0.318038E-04 -0.123531E-03 + atom # 345 + Hellmann-Feynman : 0.744081E-01 -0.105896E-01 0.756522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254025E-04 -0.119665E-04 0.230603E-03 + Hartree pot. SCF incomplete : 0.684327E-05 0.393654E-05 0.460573E-05 + Pulay + GGA : -0.744936E-01 0.105484E-01 -0.757014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.104016E-03 -0.492109E-04 -0.257530E-03 + atom # 346 + Hellmann-Feynman : -0.535022E-01 -0.212076E-01 -0.490280E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112207E-04 -0.180679E-05 -0.230007E-03 + Hartree pot. SCF incomplete : -0.111511E-04 -0.116829E-05 -0.278188E-05 + Pulay + GGA : 0.531256E-01 0.212013E-01 0.490551E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.376511E-03 -0.932487E-05 0.383131E-04 + atom # 347 + Hellmann-Feynman : 0.400657E-02 -0.284107E-01 0.181873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120161E-04 -0.254369E-05 -0.173286E-03 + Hartree pot. SCF incomplete : 0.134312E-04 0.530430E-05 0.560766E-05 + Pulay + GGA : -0.428733E-02 0.283744E-01 -0.182359E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.279355E-03 -0.335220E-04 -0.653740E-03 + atom # 348 + Hellmann-Feynman : 0.115021E+00 -0.590180E-01 -0.142272E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152733E-03 -0.158325E-02 0.910082E-02 + Hartree pot. SCF incomplete : 0.591524E-06 -0.828670E-07 0.383303E-05 + Pulay + GGA : -0.115844E+00 0.604150E-01 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.669898E-03 -0.186284E-03 0.874857E-01 + atom # 349 + Hellmann-Feynman : 0.202757E+00 0.993320E-02 0.265442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163541E-04 0.135768E-04 0.184168E-02 + Hartree pot. SCF incomplete : -0.555913E-06 0.279912E-06 -0.680111E-05 + Pulay + GGA : -0.202669E+00 -0.101327E-01 -0.270453E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.714917E-04 -0.185644E-03 -0.317644E-02 + atom # 350 + Hellmann-Feynman : 0.245239E+00 -0.277328E-01 -0.198502E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.624141E-03 -0.181281E-02 -0.844204E-02 + Hartree pot. SCF incomplete : -0.141519E-06 -0.598016E-06 -0.511585E-05 + Pulay + GGA : -0.246392E+00 0.297760E-01 0.204862E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.529889E-03 0.229799E-03 0.551607E-01 + atom # 351 + Hellmann-Feynman : 0.648251E-02 -0.363788E-02 0.181883E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144271E-03 -0.102111E-03 0.546247E-02 + Hartree pot. SCF incomplete : -0.791731E-06 -0.539145E-06 -0.657563E-06 + Pulay + GGA : -0.754195E-02 0.425129E-02 -0.182844E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.915957E-03 0.510767E-03 -0.415442E-02 + atom # 352 + Hellmann-Feynman : -0.828394E-01 0.478548E-01 0.144357E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432081E-03 -0.289779E-03 -0.231224E-02 + Hartree pot. SCF incomplete : -0.127503E-05 0.703067E-06 0.558523E-05 + Pulay + GGA : 0.787767E-01 -0.455081E-01 -0.144973E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.363193E-02 0.205762E-02 -0.639265E-01 + atom # 353 + Hellmann-Feynman : -0.305242E-02 0.175470E-02 -0.156515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255908E-05 0.212312E-05 -0.821492E-04 + Hartree pot. SCF incomplete : 0.704821E-06 0.106417E-06 0.443188E-05 + Pulay + GGA : 0.302643E-02 -0.173713E-02 0.156665E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.278470E-04 0.197919E-04 0.721429E-04 + atom # 354 + Hellmann-Feynman : -0.438770E-01 -0.325820E-01 -0.239384E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116177E-04 -0.162374E-04 -0.152518E-02 + Hartree pot. SCF incomplete : -0.173264E-06 -0.467275E-06 0.255208E-05 + Pulay + GGA : 0.415120E-01 0.315320E-01 0.209157E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.235354E-02 -0.106666E-02 -0.317496E-01 + atom # 355 + Hellmann-Feynman : 0.306414E-01 -0.177616E-01 -0.646128E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670216E-05 -0.252003E-05 0.716438E-05 + Hartree pot. SCF incomplete : -0.479580E-06 -0.363450E-06 0.339211E-05 + Pulay + GGA : -0.297852E-01 0.172494E-01 0.602865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.862415E-03 -0.515116E-03 -0.432521E-01 + atom # 356 + Hellmann-Feynman : 0.797252E-01 -0.459620E-01 0.437980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646888E-05 -0.414375E-05 0.746030E-04 + Hartree pot. SCF incomplete : 0.233775E-05 0.139401E-04 -0.791457E-05 + Pulay + GGA : -0.797476E-01 0.459649E-01 -0.436495E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.135877E-04 0.126366E-04 0.155164E-02 + atom # 357 + Hellmann-Feynman : -0.129958E-02 -0.415206E-01 0.472472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.884192E-05 -0.121129E-04 0.188124E-03 + Hartree pot. SCF incomplete : 0.510515E-06 -0.106575E-06 0.135364E-05 + Pulay + GGA : 0.121983E-02 0.416110E-01 -0.471865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.703911E-04 0.781677E-04 0.796077E-03 + atom # 358 + Hellmann-Feynman : -0.107785E-01 0.602566E-02 -0.393194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152050E-04 -0.910752E-05 -0.111453E-03 + Hartree pot. SCF incomplete : -0.412069E-06 -0.338322E-05 0.427452E-05 + Pulay + GGA : 0.105996E-01 -0.591575E-02 0.393703E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.164154E-03 0.974179E-04 0.401455E-03 + atom # 359 + Hellmann-Feynman : -0.843502E-02 0.475140E-02 0.619069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423054E-05 0.476741E-05 0.371092E-03 + Hartree pot. SCF incomplete : -0.417392E-06 -0.358496E-05 -0.769485E-05 + Pulay + GGA : 0.851394E-02 -0.479935E-02 -0.618574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.742701E-04 -0.467722E-04 0.859112E-03 + atom # 360 + Hellmann-Feynman : -0.574279E-02 -0.256855E-01 -0.422465E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538536E-05 0.117447E-04 -0.237330E-03 + Hartree pot. SCF incomplete : -0.817611E-05 -0.991188E-05 -0.324930E-05 + Pulay + GGA : 0.570663E-02 0.257630E-01 0.423684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.389509E-04 0.793427E-04 0.979020E-03 + atom # 361 + Hellmann-Feynman : 0.350655E-01 -0.203285E-01 0.134771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334273E-05 -0.262878E-05 -0.199387E-03 + Hartree pot. SCF incomplete : 0.109757E-04 0.930247E-05 0.584126E-05 + Pulay + GGA : -0.350635E-01 0.203150E-01 -0.133825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.163337E-04 -0.680861E-05 0.752350E-03 + atom # 362 + Hellmann-Feynman : 0.776756E-01 -0.450793E-01 -0.144117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466286E-03 -0.230989E-03 0.576872E-02 + Hartree pot. SCF incomplete : -0.551665E-06 -0.446471E-06 0.398672E-05 + Pulay + GGA : -0.777742E-01 0.451156E-01 0.144954E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.367173E-03 -0.195112E-03 0.894597E-01 + atom # 363 + Hellmann-Feynman : 0.593596E-01 -0.393328E-01 0.244628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373358E-04 0.290897E-04 0.204623E-02 + Hartree pot. SCF incomplete : -0.728931E-06 -0.298125E-06 -0.626493E-05 + Pulay + GGA : -0.592303E-01 0.391309E-01 -0.248479E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.165862E-03 -0.173142E-03 -0.181126E-02 + atom # 364 + Hellmann-Feynman : 0.404960E-01 -0.237158E-01 -0.184109E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116803E-02 -0.652149E-03 -0.747182E-02 + Hartree pot. SCF incomplete : -0.366618E-07 -0.587617E-07 -0.872691E-05 + Pulay + GGA : -0.411134E-01 0.240623E-01 0.190738E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.550658E-03 -0.305777E-03 0.588112E-01 + atom # 365 + Hellmann-Feynman : 0.939825E-05 0.768963E-02 0.181874E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.152286E-07 0.147931E-03 0.546277E-02 + Hartree pot. SCF incomplete : -0.861421E-06 -0.402526E-06 -0.633489E-06 + Pulay + GGA : -0.796667E-05 -0.891776E-02 -0.182836E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.554929E-06 -0.108060E-02 -0.416020E-02 + atom # 366 + Hellmann-Feynman : 0.256484E-01 0.148226E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201465E-03 0.750715E-04 -0.303653E-02 + Hartree pot. SCF incomplete : -0.120639E-05 -0.671394E-06 0.654352E-05 + Pulay + GGA : -0.254047E-01 -0.146864E-01 -0.144720E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.443917E-03 0.210568E-03 -0.654680E-01 + atom # 367 + Hellmann-Feynman : -0.122210E-04 -0.360303E-02 -0.156343E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.708090E-08 -0.218232E-05 -0.821694E-04 + Hartree pot. SCF incomplete : 0.483331E-06 0.561668E-06 0.442506E-05 + Pulay + GGA : 0.117708E-04 0.357597E-02 0.156493E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.402743E-07 -0.286780E-04 0.713850E-04 + atom # 368 + Hellmann-Feynman : 0.114197E-04 0.845535E-04 -0.227602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560824E-08 0.263328E-06 -0.151175E-02 + Hartree pot. SCF incomplete : -0.487862E-06 -0.266672E-06 0.249495E-05 + Pulay + GGA : -0.119521E-04 -0.125763E-03 0.200562E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.102585E-05 -0.412126E-04 -0.285494E-01 + atom # 369 + Hellmann-Feynman : 0.510056E-01 0.294725E-01 -0.614378E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353206E-05 -0.687230E-06 0.187679E-05 + Hartree pot. SCF incomplete : -0.758721E-06 -0.456850E-06 0.370868E-05 + Pulay + GGA : -0.499159E-01 -0.288528E-01 0.575182E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.108537E-02 0.618486E-03 -0.391900E-01 + atom # 370 + Hellmann-Feynman : -0.277623E-04 0.920745E-01 0.438030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.701932E-08 0.751694E-05 0.751459E-04 + Hartree pot. SCF incomplete : 0.132096E-04 -0.510664E-05 -0.795996E-05 + Pulay + GGA : 0.117169E-04 -0.920739E-01 -0.436542E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.284274E-05 0.297622E-05 0.155533E-02 + atom # 371 + Hellmann-Feynman : 0.464137E-05 0.929122E-04 0.368857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169350E-08 0.303828E-06 0.181208E-03 + Hartree pot. SCF incomplete : 0.216120E-05 0.115957E-05 -0.550958E-05 + Pulay + GGA : -0.677532E-05 -0.859164E-04 -0.368238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.255580E-07 0.845918E-05 0.794612E-03 + atom # 372 + Hellmann-Feynman : 0.133151E-01 0.770231E-02 -0.386338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.966134E-05 -0.562358E-05 -0.126319E-03 + Hartree pot. SCF incomplete : -0.675013E-06 -0.321114E-06 0.908078E-06 + Pulay + GGA : -0.134232E-01 -0.775485E-02 0.387071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.118399E-03 -0.584815E-04 0.606944E-03 + atom # 373 + Hellmann-Feynman : 0.865024E-05 -0.973643E-02 0.619006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128022E-07 -0.495357E-05 0.369953E-03 + Hartree pot. SCF incomplete : -0.338180E-05 0.137268E-05 -0.771175E-05 + Pulay + GGA : -0.514829E-05 0.984596E-02 -0.618513E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.107346E-06 0.105947E-03 0.855202E-03 + atom # 374 + Hellmann-Feynman : -0.527023E-04 -0.106417E-03 -0.383112E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175435E-07 -0.526113E-06 -0.213518E-03 + Hartree pot. SCF incomplete : 0.157521E-04 0.891916E-05 -0.390680E-05 + Pulay + GGA : 0.345051E-04 0.105902E-03 0.384456E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.242746E-05 0.787744E-05 0.112602E-02 + atom # 375 + Hellmann-Feynman : 0.181207E-01 0.103066E-01 0.142052E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142954E-04 -0.915432E-05 -0.126144E-03 + Hartree pot. SCF incomplete : -0.663470E-05 -0.385700E-05 -0.357012E-05 + Pulay + GGA : -0.181117E-01 -0.102889E-01 -0.140729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.119011E-04 0.464705E-05 0.119263E-02 + atom # 376 + Hellmann-Feynman : -0.112265E-03 0.897592E-01 -0.144119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.511292E-07 0.580785E-03 0.577264E-02 + Hartree pot. SCF incomplete : -0.670293E-06 -0.228288E-06 0.397579E-05 + Pulay + GGA : 0.476110E-04 -0.898033E-01 0.144955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.652735E-04 0.536499E-03 0.894454E-01 + atom # 377 + Hellmann-Feynman : -0.131943E-04 -0.233058E-03 0.334707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172681E-06 0.305098E-05 0.208845E-02 + Hartree pot. SCF incomplete : 0.921370E-06 0.477103E-06 -0.178865E-05 + Pulay + GGA : 0.100197E-04 0.227070E-03 -0.338251E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.242590E-05 -0.246021E-05 -0.145649E-02 + atom # 378 + Hellmann-Feynman : 0.113024E-01 0.620173E-02 -0.179243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198277E-03 0.130939E-03 -0.655645E-02 + Hartree pot. SCF incomplete : -0.256106E-06 -0.137881E-06 -0.101283E-04 + Pulay + GGA : -0.112060E-01 -0.621142E-02 0.185867E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.294442E-03 0.121108E-03 0.596778E-01 + atom # 379 + Hellmann-Feynman : -0.554475E-01 -0.622751E-01 0.190661E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592316E-04 0.357418E-03 0.524183E-02 + Hartree pot. SCF incomplete : -0.125490E-05 -0.859193E-06 0.250231E-06 + Pulay + GGA : 0.538004E-01 0.588202E-01 -0.191671E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.170752E-02 -0.309829E-02 -0.485854E-02 + atom # 380 + Hellmann-Feynman : -0.231768E-04 -0.953459E-01 0.144360E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244909E-07 0.457748E-03 -0.231180E-02 + Hartree pot. SCF incomplete : -0.371395E-07 -0.146612E-05 0.554894E-05 + Pulay + GGA : 0.231998E-04 0.906513E-01 -0.144976E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.103891E-07 -0.423830E-02 -0.639152E-01 + atom # 381 + Hellmann-Feynman : -0.555398E-01 0.292504E-01 -0.197797E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127629E-04 -0.527260E-05 -0.103057E-03 + Hartree pot. SCF incomplete : 0.431682E-06 0.501049E-06 0.343457E-05 + Pulay + GGA : 0.555383E-01 -0.293245E-01 0.197839E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.116942E-04 -0.788292E-04 -0.576762E-04 + atom # 382 + Hellmann-Feynman : -0.501302E-01 -0.216326E-01 -0.239430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840317E-05 0.185410E-04 -0.152507E-02 + Hartree pot. SCF incomplete : -0.466722E-06 0.977321E-07 0.257421E-05 + Pulay + GGA : 0.480717E-01 0.200463E-01 0.209199E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.206729E-02 -0.156767E-02 -0.317531E-01 + atom # 383 + Hellmann-Feynman : -0.209887E-04 0.355598E-01 -0.646212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100643E-07 0.916727E-05 0.724822E-05 + Hartree pot. SCF incomplete : -0.586105E-06 -0.242986E-06 0.334331E-05 + Pulay + GGA : 0.198594E-04 -0.345761E-01 0.602950E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.172553E-05 0.992596E-03 -0.432521E-01 + atom # 384 + Hellmann-Feynman : -0.453381E-01 0.177795E-01 0.436768E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879225E-05 0.329548E-05 0.121401E-03 + Hartree pot. SCF incomplete : -0.269240E-05 -0.628449E-06 -0.131616E-05 + Pulay + GGA : 0.452759E-01 -0.179964E-01 -0.435827E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.560408E-04 -0.214162E-03 0.106090E-02 + atom # 385 + Hellmann-Feynman : -0.366770E-01 0.196944E-01 0.472418E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638616E-05 0.141898E-04 0.188308E-03 + Hartree pot. SCF incomplete : 0.186270E-06 0.600849E-06 0.141564E-05 + Pulay + GGA : 0.367158E-01 -0.198021E-01 -0.471813E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.325677E-04 -0.928520E-04 0.793811E-03 + atom # 386 + Hellmann-Feynman : -0.169328E-04 -0.125272E-01 -0.393223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374553E-07 0.180227E-04 -0.110985E-03 + Hartree pot. SCF incomplete : -0.309054E-05 0.129643E-05 0.418044E-05 + Pulay + GGA : 0.220645E-04 0.123312E-01 0.393732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.200370E-05 -0.176695E-03 0.402640E-03 + atom # 387 + Hellmann-Feynman : 0.280598E-01 0.697404E-01 0.756502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240585E-04 -0.148288E-04 0.230110E-03 + Hartree pot. SCF incomplete : 0.683960E-05 0.393417E-05 0.461566E-05 + Pulay + GGA : -0.281391E-01 -0.697277E-01 -0.756984E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.964558E-04 0.184317E-05 -0.247000E-03 + atom # 388 + Hellmann-Feynman : -0.251995E-01 0.793102E-02 -0.422427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132019E-04 -0.175113E-05 -0.237725E-03 + Hartree pot. SCF incomplete : -0.115579E-04 -0.107323E-05 -0.306942E-05 + Pulay + GGA : 0.252432E-01 -0.798011E-02 0.423644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.453978E-04 -0.519130E-04 0.975990E-03 + atom # 389 + Hellmann-Feynman : -0.351694E-04 0.405338E-01 0.134772E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.395441E-08 0.376100E-05 -0.199052E-03 + Hartree pot. SCF incomplete : 0.134396E-04 0.485077E-05 0.574307E-05 + Pulay + GGA : 0.205752E-04 -0.404914E-01 -0.133823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.115858E-05 0.510034E-04 0.755429E-03 + atom # 390 + Hellmann-Feynman : 0.658160E-02 0.129462E+00 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134514E-02 0.100884E-02 0.912729E-02 + Hartree pot. SCF incomplete : 0.217062E-06 0.530099E-06 0.382339E-05 + Pulay + GGA : -0.580417E-02 -0.130916E+00 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.567484E-03 -0.443883E-03 0.874323E-01 + atom # 391 + Hellmann-Feynman : -0.409255E-02 0.707347E-01 0.244723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396610E-04 0.184544E-04 0.204419E-02 + Hartree pot. SCF incomplete : -0.544006E-06 -0.409705E-06 -0.629114E-05 + Pulay + GGA : 0.396865E-02 -0.704794E-01 -0.248565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.847835E-04 0.273367E-03 -0.180367E-02 + atom # 392 + Hellmann-Feynman : 0.101732E-03 0.464190E-01 -0.184107E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.491267E-06 0.135659E-02 -0.746955E-02 + Hartree pot. SCF incomplete : -0.696436E-07 -0.564610E-08 -0.870392E-05 + Pulay + GGA : -0.694348E-04 -0.471815E-01 0.190741E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.327184E-04 0.594047E-03 0.588579E-01 + atom # 393 + Hellmann-Feynman : -0.472652E-01 -0.143228E+00 0.197642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.914075E-04 0.252442E-03 0.489658E-02 + Hartree pot. SCF incomplete : -0.143331E-05 -0.126068E-05 0.920047E-06 + Pulay + GGA : 0.449538E-01 0.137153E+00 -0.198570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.222146E-02 -0.582410E-02 -0.438434E-02 + atom # 394 + Hellmann-Feynman : -0.927580E-01 -0.118881E+00 0.144416E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208281E-03 0.654234E-03 -0.123425E-02 + Hartree pot. SCF incomplete : -0.131403E-06 -0.211243E-05 0.382284E-05 + Pulay + GGA : 0.889341E-01 0.113130E+00 -0.145035E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.361579E-02 -0.509945E-02 -0.631965E-01 + atom # 395 + Hellmann-Feynman : 0.536608E-01 -0.524703E-01 -0.106462E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234909E-04 0.658416E-06 -0.999665E-04 + Hartree pot. SCF incomplete : 0.499903E-06 0.272884E-06 0.465962E-05 + Pulay + GGA : -0.536611E-01 0.524106E-01 0.106467E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.232986E-04 -0.587443E-04 -0.895543E-04 + atom # 396 + Hellmann-Feynman : -0.303772E-01 -0.468705E-01 -0.207201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169803E-05 -0.290781E-04 -0.153539E-02 + Hartree pot. SCF incomplete : 0.433958E-06 -0.625082E-06 0.264914E-05 + Pulay + GGA : 0.299309E-01 0.450898E-01 0.176806E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.444190E-03 -0.181040E-02 -0.319277E-01 + atom # 397 + Hellmann-Feynman : -0.375426E-01 -0.403706E-01 -0.646519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306767E-05 -0.276130E-04 0.117056E-05 + Hartree pot. SCF incomplete : -0.491997E-06 -0.130476E-05 0.348297E-05 + Pulay + GGA : 0.360482E-01 0.394123E-01 0.604797E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149791E-02 -0.987193E-03 -0.417167E-01 + atom # 398 + Hellmann-Feynman : 0.847368E-01 -0.213860E-01 0.496993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471220E-05 0.421988E-05 0.113763E-03 + Hartree pot. SCF incomplete : 0.206120E-05 0.144306E-04 -0.724851E-05 + Pulay + GGA : -0.849641E-01 0.210759E-01 -0.496818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.229998E-03 -0.291372E-03 0.282401E-03 + atom # 399 + Hellmann-Feynman : -0.263038E-02 0.153563E-01 0.452685E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153137E-04 0.521983E-05 0.173111E-03 + Hartree pot. SCF incomplete : 0.989910E-06 -0.408967E-06 0.143180E-05 + Pulay + GGA : 0.260340E-02 -0.154943E-01 -0.452404E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.106832E-04 -0.133210E-03 0.455376E-03 + atom # 400 + Hellmann-Feynman : -0.477155E-01 0.467849E-01 -0.486137E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131439E-04 0.147591E-05 -0.122404E-03 + Hartree pot. SCF incomplete : -0.887713E-07 -0.348490E-05 0.405084E-05 + Pulay + GGA : 0.476059E-01 -0.469934E-01 0.486132E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.965860E-04 -0.210590E-03 -0.123490E-03 + atom # 401 + Hellmann-Feynman : -0.697771E-01 0.648728E-01 0.782241E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176760E-04 0.252607E-04 0.349702E-03 + Hartree pot. SCF incomplete : -0.194238E-06 -0.292106E-05 -0.841617E-05 + Pulay + GGA : 0.694562E-01 -0.649934E-01 -0.783901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.303407E-03 -0.982954E-04 -0.131778E-02 + atom # 402 + Hellmann-Feynman : -0.449405E-01 -0.356044E-01 -0.490345E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.541004E-05 0.107569E-04 -0.229071E-03 + Hartree pot. SCF incomplete : -0.810871E-05 -0.964671E-05 -0.300140E-05 + Pulay + GGA : 0.447371E-01 0.352986E-01 0.490622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.206072E-03 -0.304629E-03 0.448275E-04 + atom # 403 + Hellmann-Feynman : -0.227173E-01 0.179326E-01 0.181892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.611080E-05 -0.797303E-05 -0.170940E-03 + Hartree pot. SCF incomplete : 0.114018E-04 0.909581E-05 0.572970E-05 + Pulay + GGA : 0.225354E-01 -0.181326E-01 -0.182356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.176699E-03 -0.198945E-03 -0.629610E-03 + atom # 404 + Hellmann-Feynman : 0.226673E+00 0.342062E+00 -0.145670E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312861E-03 0.207823E-02 0.444601E-02 + Hartree pot. SCF incomplete : -0.623406E-06 0.111173E-05 0.226043E-05 + Pulay + GGA : -0.230470E+00 -0.349298E+00 0.146449E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.411090E-02 -0.515623E-02 0.823758E-01 + atom # 405 + Hellmann-Feynman : 0.110054E+00 0.170771E+00 0.265464E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.966840E-06 -0.215532E-04 0.183946E-02 + Hartree pot. SCF incomplete : -0.776935E-07 -0.592898E-06 -0.683898E-05 + Pulay + GGA : -0.110172E+00 -0.170547E+00 -0.270477E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : -0.116470E-03 0.201478E-03 -0.318064E-02 + atom # 406 + Hellmann-Feynman : 0.987248E-01 0.225931E+00 -0.198514E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129116E-02 0.147871E-02 -0.848420E-02 + Hartree pot. SCF incomplete : -0.532696E-06 0.167764E-06 -0.512019E-05 + Pulay + GGA : -0.974526E-01 -0.227985E+00 0.204880E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.194613E-04 -0.575122E-03 0.551705E-01 + atom # 407 + Hellmann-Feynman : -0.147886E+00 0.308548E-01 0.197624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281016E-03 -0.756696E-04 0.489688E-02 + Hartree pot. SCF incomplete : -0.179836E-05 -0.603553E-06 0.918578E-06 + Pulay + GGA : 0.141468E+00 -0.298226E-01 -0.198552E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.613918E-02 0.955926E-03 -0.438613E-02 + atom # 408 + Hellmann-Feynman : -0.103239E+00 -0.595649E-01 0.143915E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.588717E-03 0.298869E-03 -0.993839E-03 + Hartree pot. SCF incomplete : -0.192536E-05 -0.110960E-05 0.670863E-06 + Pulay + GGA : 0.979055E-01 0.564761E-01 -0.144527E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.474712E-02 -0.279110E-02 -0.621233E-01 + atom # 409 + Hellmann-Feynman : -0.186016E-01 0.725939E-01 -0.106395E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120008E-04 -0.193119E-04 -0.100123E-03 + Hartree pot. SCF incomplete : 0.503225E-06 0.357804E-06 0.463810E-05 + Pulay + GGA : 0.185477E-01 -0.725617E-01 0.106404E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.653670E-04 0.132558E-04 -0.862465E-04 + atom # 410 + Hellmann-Feynman : -0.124069E+00 -0.717386E-01 -0.206324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103965E-06 0.158659E-06 -0.155148E-02 + Hartree pot. SCF incomplete : -0.380473E-06 -0.235638E-06 0.267569E-05 + Pulay + GGA : 0.120265E+00 0.694991E-01 0.174744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.380457E-02 -0.223957E-02 -0.331286E-01 + atom # 411 + Hellmann-Feynman : -0.878979E-02 -0.511829E-02 -0.645166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174476E-04 -0.873894E-05 -0.494771E-05 + Hartree pot. SCF incomplete : -0.111368E-05 -0.648966E-06 0.464415E-05 + Pulay + GGA : 0.789060E-02 0.458967E-02 0.601058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.917754E-03 -0.538015E-03 -0.441083E-01 + atom # 412 + Hellmann-Feynman : 0.238159E-01 0.841518E-01 0.497046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.889226E-06 -0.616086E-05 0.113243E-03 + Hartree pot. SCF incomplete : 0.134770E-04 -0.557872E-05 -0.732948E-05 + Pulay + GGA : -0.242030E-01 -0.841770E-01 -0.496870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.372809E-03 -0.369732E-04 0.282040E-03 + atom # 413 + Hellmann-Feynman : 0.117118E-02 0.646044E-03 0.452855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244422E-05 0.171744E-05 0.201295E-03 + Hartree pot. SCF incomplete : 0.236046E-05 0.128237E-05 -0.565706E-05 + Pulay + GGA : -0.130348E-02 -0.711304E-03 -0.452609E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.127493E-03 -0.622606E-04 0.441852E-03 + atom # 414 + Hellmann-Feynman : 0.386049E-01 0.223603E-01 -0.505670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641700E-05 0.386981E-05 -0.140990E-03 + Hartree pot. SCF incomplete : -0.550104E-06 -0.196572E-06 0.142318E-05 + Pulay + GGA : -0.388131E-01 -0.224709E-01 0.505343E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.202316E-03 -0.106953E-03 -0.466509E-03 + atom # 415 + Hellmann-Feynman : 0.211982E-01 -0.930805E-01 0.782400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286953E-04 0.290852E-05 0.347135E-03 + Hartree pot. SCF incomplete : -0.265088E-05 0.124289E-05 -0.840912E-05 + Pulay + GGA : -0.214764E-01 0.928528E-01 -0.784068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.252186E-03 -0.223519E-03 -0.132981E-02 + atom # 416 + Hellmann-Feynman : -0.157388E-01 -0.907982E-02 -0.502515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125676E-04 0.681701E-05 -0.249753E-03 + Hartree pot. SCF incomplete : 0.152034E-04 0.864058E-05 -0.381747E-05 + Pulay + GGA : 0.151531E-01 0.874947E-02 0.502141E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.557888E-03 -0.314891E-03 -0.628039E-03 + atom # 417 + Hellmann-Feynman : 0.523152E-01 0.302870E-01 0.901024E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154770E-04 0.908509E-05 -0.164781E-03 + Hartree pot. SCF incomplete : -0.705498E-05 -0.416419E-05 -0.306644E-05 + Pulay + GGA : -0.528171E-01 -0.305784E-01 -0.915371E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.493523E-03 -0.286442E-03 -0.160253E-02 + atom # 418 + Hellmann-Feynman : 0.409540E+00 0.249129E-01 -0.145666E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158087E-02 -0.123761E-02 0.445934E-02 + Hartree pot. SCF incomplete : 0.669353E-06 -0.110576E-05 0.225748E-05 + Pulay + GGA : -0.417610E+00 -0.244770E-01 0.146446E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.648903E-02 -0.802817E-03 0.824680E-01 + atom # 419 + Hellmann-Feynman : 0.967678E-01 0.557753E-01 0.364954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110771E-03 0.636990E-04 0.208317E-02 + Hartree pot. SCF incomplete : -0.256693E-07 -0.446894E-07 -0.638631E-06 + Pulay + GGA : -0.962228E-01 -0.554613E-01 -0.369607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.655718E-03 0.377630E-03 -0.257117E-02 + atom # 420 + Hellmann-Feynman : 0.789962E+00 0.455800E+00 -0.120379E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197290E-03 -0.917989E-04 -0.465936E-02 + Hartree pot. SCF incomplete : -0.513715E-07 0.390939E-09 -0.427977E-05 + Pulay + GGA : -0.789936E+00 -0.455843E+00 0.126237E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.171844E-03 -0.134486E-03 0.539182E-01 + atom # 421 + Hellmann-Feynman : -0.146867E+00 0.848869E-01 0.194702E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311817E-03 -0.198754E-03 0.486917E-02 + Hartree pot. SCF incomplete : -0.170362E-05 0.141102E-06 0.327740E-05 + Pulay + GGA : 0.140490E+00 -0.812042E-01 -0.195841E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.606644E-02 0.348409E-02 -0.651355E-02 + atom # 422 + Hellmann-Feynman : -0.828929E-01 0.478268E-01 0.146114E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461560E-03 -0.307426E-03 0.511374E-03 + Hartree pot. SCF incomplete : -0.805527E-06 0.953588E-06 0.939915E-06 + Pulay + GGA : 0.791692E-01 -0.456822E-01 -0.146688E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.326295E-02 0.183814E-02 -0.569054E-01 + atom # 423 + Hellmann-Feynman : 0.156892E-02 -0.813830E-03 -0.832850E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280813E-04 0.169592E-04 -0.109101E-03 + Hartree pot. SCF incomplete : -0.296505E-06 -0.861784E-06 0.635684E-05 + Pulay + GGA : -0.163078E-02 0.852749E-03 0.832970E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.902304E-04 0.550169E-04 -0.908011E-04 + atom # 424 + Hellmann-Feynman : -0.761694E-01 0.305129E-01 -0.184067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192220E-04 -0.678626E-05 -0.155159E-02 + Hartree pot. SCF incomplete : -0.629352E-06 0.183943E-06 0.245049E-05 + Pulay + GGA : 0.727121E-01 -0.298123E-01 0.152328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.347722E-02 0.694003E-03 -0.332884E-01 + atom # 425 + Hellmann-Feynman : -0.791937E-01 0.455853E-01 -0.698629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311823E-05 0.308600E-05 -0.147881E-04 + Hartree pot. SCF incomplete : -0.160067E-05 0.260042E-06 0.201407E-05 + Pulay + GGA : 0.764619E-01 -0.440263E-01 0.652750E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.273648E-02 0.156232E-02 -0.458911E-01 + atom # 426 + Hellmann-Feynman : 0.760113E-01 -0.439064E-01 0.515390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100707E-04 0.582158E-05 0.124112E-03 + Hartree pot. SCF incomplete : -0.536256E-05 -0.771399E-06 -0.116372E-05 + Pulay + GGA : -0.762030E-01 0.440271E-01 -0.515245E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.207059E-03 0.125715E-03 0.267570E-03 + atom # 427 + Hellmann-Feynman : -0.289376E-01 0.210325E-01 0.497513E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194557E-05 0.100043E-04 0.206039E-03 + Hartree pot. SCF incomplete : 0.180928E-05 0.606735E-06 -0.161927E-06 + Pulay + GGA : 0.288007E-01 -0.209918E-01 -0.497358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.133085E-03 0.513358E-04 0.360962E-03 + atom # 428 + Hellmann-Feynman : -0.317835E-01 0.182062E-01 -0.527667E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109318E-04 0.636936E-05 -0.149083E-03 + Hartree pot. SCF incomplete : 0.163507E-05 0.948569E-07 -0.168870E-05 + Pulay + GGA : 0.316413E-01 -0.181187E-01 0.527320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.151503E-03 0.938856E-04 -0.497369E-03 + atom # 429 + Hellmann-Feynman : -0.531830E-01 0.305089E-01 0.801415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102183E-04 -0.742801E-05 0.263324E-03 + Hartree pot. SCF incomplete : -0.132067E-05 -0.319822E-06 -0.407935E-05 + Pulay + GGA : 0.531033E-01 -0.304520E-01 -0.803576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.708079E-04 0.492112E-04 -0.190183E-02 + atom # 430 + Hellmann-Feynman : 0.567065E-01 -0.127028E-01 -0.514590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127576E-04 -0.203450E-04 -0.245613E-03 + Hartree pot. SCF incomplete : 0.121696E-04 -0.168351E-05 -0.322160E-05 + Pulay + GGA : -0.570644E-01 0.126422E-01 0.513618E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.332946E-03 -0.826156E-04 -0.122072E-02 + atom # 431 + Hellmann-Feynman : -0.385300E-01 0.222419E-01 0.143755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279128E-04 -0.172699E-04 -0.152086E-03 + Hartree pot. SCF incomplete : -0.276730E-05 -0.170286E-06 0.326845E-07 + Pulay + GGA : 0.383035E-01 -0.220950E-01 -0.145813E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.201333E-03 0.129521E-03 -0.220942E-02 + atom # 432 + Hellmann-Feynman : 0.992985E+00 -0.572818E+00 -0.137271E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509626E-02 -0.289838E-02 0.586382E-02 + Hartree pot. SCF incomplete : -0.952356E-07 -0.461299E-06 0.243899E-05 + Pulay + GGA : -0.100908E+01 0.582081E+00 0.137975E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.109955E-01 0.636489E-02 0.762872E-01 + atom # 433 + Hellmann-Feynman : -0.278674E+00 -0.734341E-01 0.249138E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832166E-04 -0.182553E-03 0.205009E-02 + Hartree pot. SCF incomplete : 0.134952E-05 -0.155092E-06 -0.569848E-05 + Pulay + GGA : 0.278882E+00 0.735935E-01 -0.255207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.126383E-03 -0.232927E-04 -0.402419E-02 + atom # 434 + Hellmann-Feynman : 0.790719E-01 -0.458382E-01 -0.247273E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874433E-03 -0.496348E-03 -0.132791E-01 + Hartree pot. SCF incomplete : 0.152675E-05 -0.376217E-06 -0.451269E-05 + Pulay + GGA : -0.828033E-01 0.479793E-01 0.252836E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.285542E-02 0.164438E-02 0.423466E-01 + atom # 435 + Hellmann-Feynman : -0.264409E-01 0.793417E-01 0.190648E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355790E-03 -0.156003E-03 0.524190E-02 + Hartree pot. SCF incomplete : -0.577447E-06 0.408900E-06 -0.218792E-06 + Pulay + GGA : 0.242723E-01 -0.761883E-01 -0.191658E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.181338E-02 0.299790E-02 -0.485897E-02 + atom # 436 + Hellmann-Feynman : -0.567606E-01 0.139880E+00 0.144415E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498241E-03 -0.568153E-03 -0.123415E-02 + Hartree pot. SCF incomplete : -0.153868E-05 0.128993E-05 0.270414E-05 + Pulay + GGA : 0.536971E-01 -0.133694E+00 -0.145035E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.256676E-02 0.561821E-02 -0.631941E-01 + atom # 437 + Hellmann-Feynman : 0.530361E-01 0.332812E-01 -0.197983E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117197E-04 -0.717549E-05 -0.103099E-03 + Hartree pot. SCF incomplete : -0.735796E-06 -0.405540E-06 0.496596E-05 + Pulay + GGA : -0.531006E-01 -0.332410E-01 0.198021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.770267E-04 0.326143E-04 -0.604458E-04 + atom # 438 + Hellmann-Feynman : -0.124519E-01 0.706988E-02 -0.159110E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266309E-04 0.155377E-04 -0.154054E-02 + Hartree pot. SCF incomplete : -0.693980E-06 -0.379040E-07 0.170134E-05 + Pulay + GGA : 0.119294E-01 -0.681418E-02 0.131772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.549838E-03 0.271198E-03 -0.288761E-01 + atom # 439 + Hellmann-Feynman : -0.163210E-01 0.527037E-01 -0.646436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237929E-04 0.185410E-04 0.721487E-06 + Hartree pot. SCF incomplete : -0.148662E-05 0.495013E-06 0.334997E-05 + Pulay + GGA : 0.162465E-01 -0.509514E-01 0.604712E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.997637E-04 0.177135E-02 -0.417196E-01 + atom # 440 + Hellmann-Feynman : 0.379734E-01 0.303858E-01 0.436781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231268E-05 -0.917290E-05 0.120710E-03 + Hartree pot. SCF incomplete : -0.316154E-05 -0.551807E-05 -0.106544E-05 + Pulay + GGA : -0.381398E-01 -0.302034E-01 -0.435846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.171877E-03 0.167734E-03 0.105403E-02 + atom # 441 + Hellmann-Feynman : 0.313096E-01 -0.181474E-01 0.515613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119619E-04 -0.678831E-05 0.196238E-03 + Hartree pot. SCF incomplete : 0.144530E-05 0.478559E-06 -0.126955E-05 + Pulay + GGA : -0.314619E-01 0.182329E-01 -0.515167E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.138831E-03 0.790916E-04 0.641375E-03 + atom # 442 + Hellmann-Feynman : 0.642171E-01 0.176858E-01 -0.486049E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572490E-05 -0.124437E-04 -0.123313E-03 + Hartree pot. SCF incomplete : 0.449940E-06 0.173543E-06 -0.168320E-05 + Pulay + GGA : -0.643555E-01 -0.174780E-01 0.486049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.143622E-03 0.195515E-03 -0.124214E-03 + atom # 443 + Hellmann-Feynman : 0.463887E-01 -0.591789E-01 0.756540E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169507E-05 0.281308E-04 0.231110E-03 + Hartree pot. SCF incomplete : -0.639435E-06 -0.145369E-05 -0.555838E-05 + Pulay + GGA : -0.463758E-01 0.592747E-01 -0.757026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.105187E-04 0.122401E-03 -0.261084E-03 + atom # 444 + Hellmann-Feynman : -0.104620E-01 0.588031E-02 -0.508491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.970619E-05 0.462669E-05 -0.227360E-03 + Hartree pot. SCF incomplete : 0.135928E-04 0.811221E-05 -0.155489E-05 + Pulay + GGA : 0.102514E-01 -0.577400E-02 0.508747E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.206781E-03 0.119044E-03 0.268809E-04 + atom # 445 + Hellmann-Feynman : 0.267324E-01 0.106488E-01 0.181950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600627E-05 0.950737E-05 -0.172652E-03 + Hartree pot. SCF incomplete : -0.425762E-05 -0.266132E-05 -0.190282E-05 + Pulay + GGA : -0.268116E-01 -0.103842E-01 -0.182425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.894724E-04 0.271471E-03 -0.649616E-03 + atom # 446 + Hellmann-Feynman : 0.108522E+00 -0.704565E-01 -0.142269E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148117E-02 0.720878E-03 0.909798E-02 + Hartree pot. SCF incomplete : 0.115618E-06 -0.108812E-05 0.501872E-05 + Pulay + GGA : -0.110163E+00 0.704328E-01 0.143053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.159283E-03 0.696096E-03 0.874784E-01 + atom # 447 + Hellmann-Feynman : 0.155082E+00 -0.897401E-01 0.211426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257635E-03 0.148091E-03 0.173533E-02 + Hartree pot. SCF incomplete : 0.199286E-05 0.125166E-05 -0.228485E-05 + Pulay + GGA : -0.154789E+00 0.895736E-01 -0.216946E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.372611E-04 -0.171543E-04 -0.378715E-02 + atom # 448 + Hellmann-Feynman : 0.146561E+00 -0.198586E+00 -0.198535E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189406E-02 0.376510E-03 -0.845004E-02 + Hartree pot. SCF incomplete : 0.466347E-06 0.233037E-06 -0.566308E-05 + Pulay + GGA : -0.148909E+00 0.198580E+00 0.204898E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.452610E-03 0.370206E-03 0.551707E-01 + atom # 449 + Hellmann-Feynman : 0.541532E-01 0.314648E-01 0.200450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135911E-03 0.598640E-04 0.541602E-02 + Hartree pot. SCF incomplete : 0.472524E-07 0.323485E-07 0.515231E-06 + Pulay + GGA : -0.522450E-01 -0.303679E-01 -0.200991E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.204416E-02 0.115683E-02 0.583883E-05 + atom # 450 + Hellmann-Feynman : -0.855467E-01 0.140188E+00 0.142095E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213479E-03 -0.331211E-03 -0.277152E-02 + Hartree pot. SCF incomplete : -0.978820E-06 0.122851E-05 0.657459E-05 + Pulay + GGA : 0.821550E-01 -0.135816E+00 -0.142809E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.317924E-02 0.404149E-02 -0.741743E-01 + atom # 451 + Hellmann-Feynman : 0.521617E-01 0.300986E-01 -0.181816E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431731E-05 0.341605E-05 -0.912522E-04 + Hartree pot. SCF incomplete : -0.791032E-06 -0.489277E-06 0.569550E-05 + Pulay + GGA : -0.522088E-01 -0.301236E-01 0.181880E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.435269E-04 -0.220841E-04 -0.213312E-04 + atom # 452 + Hellmann-Feynman : 0.617494E-02 0.543806E-01 -0.239195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200155E-04 -0.164324E-05 -0.152513E-02 + Hartree pot. SCF incomplete : 0.355716E-06 -0.275337E-06 0.279548E-05 + Pulay + GGA : -0.648857E-02 -0.518685E-01 0.208972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.293263E-03 0.251019E-02 -0.317452E-01 + atom # 453 + Hellmann-Feynman : 0.271848E-01 0.165679E-01 -0.635423E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218336E-05 0.292099E-05 0.256329E-05 + Hartree pot. SCF incomplete : -0.804541E-06 -0.152385E-07 0.269486E-05 + Pulay + GGA : -0.259038E-01 -0.160456E-01 0.596165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.127800E-02 0.525268E-03 -0.392522E-01 + atom # 454 + Hellmann-Feynman : 0.536454E-01 0.310772E-01 0.420344E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127135E-04 0.709637E-05 0.628198E-04 + Hartree pot. SCF incomplete : -0.235823E-05 -0.137007E-05 -0.674152E-06 + Pulay + GGA : -0.537306E-01 -0.311051E-01 -0.419021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.748702E-04 -0.222243E-04 0.138485E-02 + atom # 455 + Hellmann-Feynman : 0.352615E-01 0.220202E-01 0.472373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150979E-04 -0.117105E-05 0.188231E-03 + Hartree pot. SCF incomplete : 0.129862E-05 0.923379E-06 -0.628158E-06 + Pulay + GGA : -0.353836E-01 -0.219882E-01 -0.471766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.105696E-03 0.317262E-04 0.794451E-03 + atom # 456 + Hellmann-Feynman : 0.528122E-01 -0.320723E-01 -0.417227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272429E-05 -0.477530E-06 -0.122767E-03 + Hartree pot. SCF incomplete : 0.947262E-06 0.201760E-05 -0.160059E-05 + Pulay + GGA : -0.529655E-01 0.321024E-01 0.417573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.149621E-03 0.316657E-04 0.221181E-03 + atom # 457 + Hellmann-Feynman : -0.604936E-03 -0.357179E-03 0.572058E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108223E-04 0.593635E-05 0.367914E-03 + Hartree pot. SCF incomplete : 0.243384E-05 0.138322E-05 -0.743698E-06 + Pulay + GGA : 0.585524E-03 0.362954E-03 -0.571733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.615605E-05 0.130945E-04 0.691572E-03 + atom # 458 + Hellmann-Feynman : 0.193235E-01 0.178710E-01 -0.422492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771198E-05 -0.119655E-04 -0.237627E-03 + Hartree pot. SCF incomplete : 0.442941E-05 0.117107E-04 -0.311467E-05 + Pulay + GGA : -0.194094E-01 -0.178637E-01 0.423710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.891527E-04 0.708137E-05 0.976525E-03 + atom # 459 + Hellmann-Feynman : 0.244940E-01 -0.129438E-01 0.217411E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129207E-04 0.152323E-04 -0.163857E-03 + Hartree pot. SCF incomplete : -0.129181E-05 -0.199622E-05 -0.103769E-05 + Pulay + GGA : -0.245762E-01 0.130425E-01 -0.216535E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.705671E-04 0.111876E-03 0.710725E-03 + atom # 460 + Hellmann-Feynman : 0.120848E+00 0.697823E-01 -0.142409E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246393E-03 0.182262E-03 0.622625E-02 + Hartree pot. SCF incomplete : -0.174461E-07 -0.641396E-07 0.467159E-05 + Pulay + GGA : -0.120832E+00 -0.697411E-01 0.143239E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.262004E-03 0.223383E-03 0.892660E-01 + atom # 461 + Hellmann-Feynman : 0.633990E-01 -0.320254E-01 0.244623E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236579E-05 -0.434947E-04 0.204545E-02 + Hartree pot. SCF incomplete : 0.593526E-06 0.126493E-05 -0.450439E-05 + Pulay + GGA : -0.631558E-01 0.320157E-01 -0.248465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.241371E-03 -0.519335E-04 -0.180147E-02 + atom # 462 + Hellmann-Feynman : -0.201017E-02 0.277396E-01 -0.189570E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820043E-03 0.342794E-03 -0.662738E-02 + Hartree pot. SCF incomplete : 0.151646E-06 0.700299E-06 -0.953950E-05 + Pulay + GGA : 0.157900E-02 -0.280755E-01 0.196113E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.389023E-03 0.756552E-05 0.587941E-01 + atom # 463 + Hellmann-Feynman : 0.554443E-01 -0.622779E-01 0.190660E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591869E-04 0.357474E-03 0.524177E-02 + Hartree pot. SCF incomplete : 0.487115E-07 -0.715310E-06 -0.185222E-06 + Pulay + GGA : -0.537945E-01 0.588230E-01 -0.191670E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.170902E-02 -0.309821E-02 -0.485926E-02 + atom # 464 + Hellmann-Feynman : 0.784686E-01 -0.143985E+00 0.142099E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144393E-03 0.288795E-03 -0.277184E-02 + Hartree pot. SCF incomplete : 0.589757E-06 -0.149287E-05 0.653423E-05 + Pulay + GGA : -0.763813E-01 0.138858E+00 -0.142813E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.194354E-02 -0.483987E-02 -0.741573E-01 + atom # 465 + Hellmann-Feynman : 0.555280E-01 0.292555E-01 -0.197801E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127497E-04 -0.526789E-05 -0.103054E-03 + Hartree pot. SCF incomplete : -0.729344E-06 -0.434518E-06 0.499119E-05 + Pulay + GGA : -0.555270E-01 -0.293283E-01 0.197842E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.124354E-04 -0.785252E-04 -0.572960E-04 + atom # 466 + Hellmann-Feynman : 0.501288E-01 -0.216522E-01 -0.239430E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839335E-05 0.185447E-04 -0.152507E-02 + Hartree pot. SCF incomplete : -0.110532E-06 0.430977E-06 0.276450E-05 + Pulay + GGA : -0.480731E-01 0.200654E-01 0.209200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.206395E-02 -0.156790E-02 -0.317523E-01 + atom # 467 + Hellmann-Feynman : 0.278816E-01 0.153611E-01 -0.635596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373169E-06 -0.124147E-05 0.258095E-05 + Hartree pot. SCF incomplete : -0.380912E-06 -0.723750E-06 0.268945E-05 + Pulay + GGA : -0.267763E-01 -0.145265E-01 0.596335E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.110527E-02 0.832612E-03 -0.392561E-01 + atom # 468 + Hellmann-Feynman : 0.453695E-01 0.177470E-01 0.436775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881346E-05 0.329597E-05 0.121424E-03 + Hartree pot. SCF incomplete : -0.627271E-05 0.102477E-06 -0.115091E-05 + Pulay + GGA : -0.452943E-01 -0.179659E-01 -0.435835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.601860E-04 -0.215450E-03 0.106021E-02 + atom # 469 + Hellmann-Feynman : 0.366838E-01 0.196825E-01 0.472393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634894E-05 0.142000E-04 0.188268E-03 + Hartree pot. SCF incomplete : 0.143595E-05 0.711996E-06 -0.579777E-06 + Pulay + GGA : -0.367219E-01 -0.197908E-01 -0.471786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.302950E-04 -0.933153E-04 0.794887E-03 + atom # 470 + Hellmann-Feynman : -0.142400E-02 0.618217E-01 -0.417320E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119850E-05 0.253244E-05 -0.122073E-03 + Hartree pot. SCF incomplete : 0.214741E-05 -0.174455E-06 -0.164051E-05 + Pulay + GGA : 0.136429E-02 -0.619498E-01 0.417670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.563644E-04 -0.125763E-03 0.225886E-03 + atom # 471 + Hellmann-Feynman : -0.280533E-01 0.697560E-01 0.756539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240809E-04 -0.148205E-04 0.230099E-03 + Hartree pot. SCF incomplete : -0.160868E-05 0.160880E-06 -0.545434E-05 + Pulay + GGA : 0.281255E-01 -0.697397E-01 -0.757011E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.946972E-04 0.157715E-05 -0.247978E-03 + atom # 472 + Hellmann-Feynman : 0.252112E-01 0.792450E-02 -0.422421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131868E-04 -0.175754E-05 -0.237709E-03 + Hartree pot. SCF incomplete : 0.122716E-04 -0.199710E-05 -0.304292E-05 + Pulay + GGA : -0.252555E-01 -0.797161E-02 0.423638E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.451735E-04 -0.508589E-04 0.976824E-03 + atom # 473 + Hellmann-Feynman : 0.970524E-03 0.276971E-01 0.217427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207790E-04 0.186452E-05 -0.164040E-03 + Hartree pot. SCF incomplete : -0.237002E-05 -0.139397E-06 -0.117598E-05 + Pulay + GGA : -0.943200E-03 -0.277830E-01 -0.216552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.457331E-04 -0.842579E-04 0.709724E-03 + atom # 474 + Hellmann-Feynman : -0.681290E-02 0.129314E+00 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134482E-02 0.100694E-02 0.912685E-02 + Hartree pot. SCF incomplete : -0.921465E-06 0.723107E-06 0.501613E-05 + Pulay + GGA : 0.593275E-02 -0.130730E+00 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.463748E-03 -0.408330E-03 0.874685E-01 + atom # 475 + Hellmann-Feynman : 0.407794E-02 0.707346E-01 0.244749E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.399356E-04 0.184896E-04 0.204410E-02 + Hartree pot. SCF incomplete : 0.137765E-05 -0.780316E-07 -0.451949E-05 + Pulay + GGA : -0.395877E-02 -0.704794E-01 -0.248595E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.806141E-04 0.273521E-03 -0.180613E-02 + atom # 476 + Hellmann-Feynman : 0.232183E-01 -0.160088E-01 -0.189574E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.690633E-03 0.557643E-03 -0.662270E-02 + Hartree pot. SCF incomplete : 0.662216E-06 -0.244552E-06 -0.957048E-05 + Pulay + GGA : -0.236729E-01 0.157329E-01 0.196116E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.236678E-03 0.281524E-03 0.587929E-01 + atom # 477 + Hellmann-Feynman : 0.323838E-05 -0.169398E+00 0.194728E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160188E-07 0.340407E-03 0.486887E-02 + Hartree pot. SCF incomplete : -0.730742E-06 -0.153396E-05 0.326136E-05 + Pulay + GGA : -0.203561E-05 0.162035E+00 -0.195865E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.488039E-06 -0.702410E-02 -0.650650E-02 + atom # 478 + Hellmann-Feynman : 0.926985E-01 -0.118890E+00 0.144416E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208234E-03 0.654227E-03 -0.123424E-02 + Hartree pot. SCF incomplete : 0.337859E-06 -0.196213E-05 0.271783E-05 + Pulay + GGA : -0.888761E-01 0.113138E+00 -0.145035E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.361451E-02 -0.509979E-02 -0.631961E-01 + atom # 479 + Hellmann-Feynman : 0.214316E-04 0.192708E-02 -0.834409E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114163E-07 -0.314963E-04 -0.109131E-03 + Hartree pot. SCF incomplete : -0.858739E-06 0.233299E-06 0.633955E-05 + Pulay + GGA : -0.209253E-04 -0.199774E-02 0.834531E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.340969E-06 -0.101923E-03 -0.906378E-04 + atom # 480 + Hellmann-Feynman : -0.444737E-05 -0.143137E-01 -0.159318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130540E-09 -0.305228E-04 -0.154049E-02 + Hartree pot. SCF incomplete : -0.390263E-06 -0.613088E-06 0.170170E-05 + Pulay + GGA : 0.495017E-05 0.136698E-01 0.131972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.112405E-06 -0.675033E-03 -0.288850E-01 + atom # 481 + Hellmann-Feynman : 0.375170E-01 -0.403638E-01 -0.646505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306151E-05 -0.276092E-04 0.118314E-05 + Hartree pot. SCF incomplete : -0.312442E-06 -0.149700E-05 0.335491E-05 + Pulay + GGA : -0.360253E-01 0.394055E-01 0.604783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149445E-02 -0.987435E-03 -0.417174E-01 + atom # 482 + Hellmann-Feynman : 0.114778E-04 0.878599E-01 0.515427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.457841E-08 -0.109183E-04 0.125073E-03 + Hartree pot. SCF incomplete : -0.349183E-05 -0.435134E-05 -0.103622E-05 + Pulay + GGA : -0.794020E-05 -0.880787E-01 -0.515286E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.411876E-07 -0.234063E-03 0.265415E-03 + atom # 483 + Hellmann-Feynman : -0.131832E-04 0.362960E-01 0.515472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361787E-08 0.142690E-04 0.196309E-03 + Hartree pot. SCF incomplete : 0.119194E-05 0.920208E-06 -0.122324E-05 + Pulay + GGA : 0.106502E-04 -0.364631E-01 -0.515028E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.133739E-05 -0.151868E-03 0.639226E-03 + atom # 484 + Hellmann-Feynman : 0.476834E-01 0.467968E-01 -0.486094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131503E-04 0.150855E-05 -0.122401E-03 + Hartree pot. SCF incomplete : 0.472873E-06 0.249192E-06 -0.168817E-05 + Pulay + GGA : -0.475742E-01 -0.470118E-01 0.486095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.965196E-04 -0.213305E-03 -0.122507E-03 + atom # 485 + Hellmann-Feynman : -0.233788E-05 -0.612649E-01 0.801309E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217846E-07 0.181351E-04 0.265485E-03 + Hartree pot. SCF incomplete : -0.966446E-06 -0.101848E-05 -0.409956E-05 + Pulay + GGA : 0.244352E-05 0.611796E-01 -0.803436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.839015E-06 -0.682705E-04 -0.186519E-02 + atom # 486 + Hellmann-Feynman : -0.505089E-04 -0.119422E-01 -0.508517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.400043E-08 -0.969732E-05 -0.226633E-03 + Hartree pot. SCF incomplete : 0.138768E-04 0.766442E-05 -0.156893E-05 + Pulay + GGA : 0.348441E-04 0.117166E-01 0.508776E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.178400E-05 -0.227692E-03 0.308058E-04 + atom # 487 + Hellmann-Feynman : 0.226915E-01 0.179906E-01 0.181902E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.611041E-05 -0.795373E-05 -0.170927E-03 + Hartree pot. SCF incomplete : -0.442666E-05 -0.231847E-05 -0.192246E-05 + Pulay + GGA : -0.225169E-01 -0.181776E-01 -0.182358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.176312E-03 -0.197308E-03 -0.628440E-03 + atom # 488 + Hellmann-Feynman : -0.359916E-03 0.114694E+01 -0.137262E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.399168E-05 0.602221E-02 0.589749E-02 + Hartree pot. SCF incomplete : -0.429116E-06 0.162768E-06 0.241300E-05 + Pulay + GGA : 0.425884E-03 -0.116564E+01 0.137964E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.615467E-04 -0.126757E-01 0.761109E-01 + atom # 489 + Hellmann-Feynman : 0.353872E-05 0.179241E+00 0.211730E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646921E-07 -0.296061E-03 0.173900E-02 + Hartree pot. SCF incomplete : 0.212089E-05 0.111250E-05 -0.227954E-05 + Pulay + GGA : -0.641361E-05 -0.178832E+00 -0.217274E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.818686E-06 0.114494E-03 -0.380717E-02 + atom # 490 + Hellmann-Feynman : -0.984669E-01 0.225934E+00 -0.198506E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129152E-02 0.147827E-02 -0.848487E-02 + Hartree pot. SCF incomplete : 0.423994E-06 0.298463E-06 -0.566181E-05 + Pulay + GGA : 0.972715E-01 -0.227986E+00 0.204873E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.965589E-04 -0.573610E-03 0.551718E-01 + atom # 491 + Hellmann-Feynman : -0.104993E+00 -0.604156E-01 0.196078E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102583E-03 0.403166E-04 0.460097E-02 + Hartree pot. SCF incomplete : -0.101440E-05 -0.603667E-06 0.358568E-05 + Pulay + GGA : 0.102566E+00 0.590146E-01 -0.197153E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.232586E-02 -0.136124E-02 -0.614412E-02 + atom # 492 + Hellmann-Feynman : -0.399729E-04 -0.957228E-01 0.146109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.784521E-08 0.491902E-03 0.510768E-03 + Hartree pot. SCF incomplete : 0.398181E-06 -0.116020E-05 0.993178E-06 + Pulay + GGA : 0.385757E-04 0.914131E-01 -0.146684E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.991186E-06 -0.381890E-02 -0.569226E-01 + atom # 493 + Hellmann-Feynman : -0.135164E+00 -0.781182E-01 -0.459166E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315041E-04 -0.172821E-04 -0.139316E-03 + Hartree pot. SCF incomplete : -0.129351E-05 -0.744554E-06 0.591734E-05 + Pulay + GGA : 0.135084E+00 0.780722E-01 0.459112E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.112926E-03 -0.640200E-04 -0.138797E-03 + atom # 494 + Hellmann-Feynman : -0.116590E-01 -0.814067E-01 -0.183874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156455E-04 -0.129869E-04 -0.155142E-02 + Hartree pot. SCF incomplete : -0.146411E-06 -0.627969E-06 0.246584E-05 + Pulay + GGA : 0.105692E-01 0.779947E-01 0.152142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.110561E-02 -0.342565E-02 -0.332811E-01 + atom # 495 + Hellmann-Feynman : -0.174108E-04 -0.913291E-01 -0.698721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.802351E-08 -0.223588E-05 -0.144885E-04 + Hartree pot. SCF incomplete : -0.584132E-06 -0.151372E-05 0.200588E-05 + Pulay + GGA : 0.158123E-04 0.881733E-01 0.652840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.219062E-05 -0.315950E-02 -0.458936E-01 + atom # 496 + Hellmann-Feynman : -0.984433E-03 -0.506742E-03 0.532805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110734E-04 -0.626527E-05 0.114170E-03 + Hartree pot. SCF incomplete : -0.207046E-05 -0.118711E-05 -0.143172E-05 + Pulay + GGA : 0.793140E-03 0.410384E-03 -0.533183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.204437E-03 -0.103810E-03 -0.265792E-03 + atom # 497 + Hellmann-Feynman : 0.368875E-02 -0.356341E-01 0.497468E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922817E-05 -0.246981E-05 0.206252E-03 + Hartree pot. SCF incomplete : 0.140822E-05 0.131572E-05 -0.232061E-06 + Pulay + GGA : -0.372405E-02 0.355057E-01 -0.497313E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.246669E-04 -0.129515E-03 0.361238E-03 + atom # 498 + Hellmann-Feynman : -0.102743E-04 -0.364597E-01 -0.527721E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.179062E-07 -0.122538E-04 -0.148909E-03 + Hartree pot. SCF incomplete : 0.948451E-06 0.145011E-05 -0.167038E-05 + Pulay + GGA : 0.910487E-05 0.363056E-01 0.527371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.203095E-06 -0.164835E-03 -0.500564E-03 + atom # 499 + Hellmann-Feynman : -0.174425E+00 -0.100773E+00 0.662263E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.867138E-05 0.811036E-05 0.352311E-03 + Hartree pot. SCF incomplete : 0.361532E-05 0.208510E-05 -0.165460E-05 + Pulay + GGA : 0.174172E+00 0.100602E+00 -0.665379E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.240194E-03 -0.160603E-03 -0.276497E-02 + atom # 500 + Hellmann-Feynman : 0.173137E-01 0.553981E-01 -0.514621E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104933E-04 0.215817E-04 -0.244705E-03 + Hartree pot. SCF incomplete : 0.468065E-05 0.114676E-04 -0.328186E-05 + Pulay + GGA : -0.175569E-01 -0.556643E-01 0.513654E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.249001E-03 -0.233069E-03 -0.121531E-02 + atom # 501 + Hellmann-Feynman : 0.125781E-04 -0.442727E-01 0.143714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920954E-09 0.344488E-04 -0.150624E-03 + Hartree pot. SCF incomplete : -0.149035E-05 -0.232591E-05 0.109333E-06 + Pulay + GGA : -0.107146E-04 0.440028E-01 -0.145754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : 0.374036E-06 -0.237807E-03 -0.219046E-02 + atom # 502 + Hellmann-Feynman : 0.456178E+01 0.263366E+01 -0.523954E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107842E-01 -0.619879E-02 0.167539E-01 + Hartree pot. SCF incomplete : 0.122303E-05 0.664667E-06 0.203420E-05 + Pulay + GGA : -0.455173E+01 -0.262773E+01 0.531068E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.732789E-03 -0.269406E-03 0.879006E-01 + atom # 503 + Hellmann-Feynman : -0.202977E+00 -0.204700E+00 0.248953E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198650E-03 0.245901E-04 0.205517E-02 + Hartree pot. SCF incomplete : 0.548896E-06 0.121936E-05 -0.568590E-05 + Pulay + GGA : 0.203252E+00 0.204789E+00 -0.255021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.760914E-04 0.114666E-03 -0.401863E-02 + atom # 504 + Hellmann-Feynman : 0.179179E-03 0.913522E-01 -0.247331E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135370E-05 0.108052E-02 -0.133075E-01 + Hartree pot. SCF incomplete : 0.447217E-06 0.150823E-05 -0.448461E-05 + Pulay + GGA : -0.145561E-03 -0.957888E-01 0.252895E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.327110E-04 -0.335452E-02 0.423240E-01 + atom # 505 + Hellmann-Feynman : -0.775616E-03 0.939018E-03 -0.664160E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.579751E-05 0.546198E-04 0.113738E-01 + Hartree pot. SCF incomplete : 0.151391E-06 0.803117E-07 0.241206E-04 + Pulay + GGA : 0.771819E-03 -0.963685E-03 0.674244E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.944331E-05 0.300334E-04 0.112247E+00 + atom # 506 + Hellmann-Feynman : -0.383313E-03 -0.931975E-04 0.991298E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224239E-04 0.171923E-04 -0.530320E+00 + Hartree pot. SCF incomplete : -0.243622E-08 -0.597795E-08 -0.355719E-05 + Pulay + GGA : 0.361163E-03 0.137149E-03 -0.936977E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.271476E-06 0.611375E-04 0.128918E-01 + atom # 507 + Hellmann-Feynman : -0.318058E-04 -0.562536E-04 0.142260E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.631216E-05 -0.402158E-04 -0.419455E-01 + Hartree pot. SCF incomplete : 0.206531E-07 0.120731E-07 -0.420186E-05 + Pulay + GGA : 0.281225E-04 0.972186E-04 -0.136394E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.264950E-05 0.761323E-06 0.167113E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1916E-05 + | Change of sum of eigenvalues : -0.1516E-01 eV + | Change of total energy : 0.6336E-08 eV + | Change of forces : 0.3612E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 70 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 556.474 s 556.493 s + | Charge density & force component update : 452.240 s 452.263 s + | Density mixing : 0.070 s 0.027 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 26.552 s 26.553 s + | Hartree pot. SCF incomplete forces : 18.066 s 18.099 s + | Integration : 24.956 s 24.958 s + | Solution of K.-S. eqns. : 34.384 s 34.391 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 71 + + Date : 20240615, Time : 013915.754 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999732 + | Charge integration error : -0.0000000268 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.342841E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148740E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.342596E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144407 eV/Angstrom + | Dipole correction potential jump : -0.15450440 eV + Time summed over all CPUs for potential: real work 12423.851 s, elapsed 13406.978 s + | RMS charge density error from multipole expansion : 0.426152E-01 + | Average real-space part of the electrostatic potential : -0.24842153 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11875.586 s, elapsed 12742.539 s + | Time get_set_full_local_matrix_scalapack: 1.976871 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.868 s + Finished solving standard eigenproblem + | Time : 21.543 s + Finished back-transformation of eigenvectors + | Time : 3.062 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97599847 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090411 eV (relative to internal zero) + | Occupation number: 1.99957200 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227563 eV (relative to internal zero) + | Occupation number: 0.59854823 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862848 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863149 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14051764 Ha -13298343.48575212 eV + | XC energy correction : -34227.92235192 Ha -931389.15575428 eV + | XC potential correction : 44477.84695587 Ha 1210303.79524824 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08562963 Ha 25880.35676035 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839808.62285709 Ha -22852355.34297967 eV + | Total energy, T -> 0 : -839808.62303409 Ha -22852355.34779613 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62321109 Ha -22852355.35261259 eV + + Derived energy quantities: + | Kinetic energy : 852310.51640626 Ha 23192549.17532418 eV + | Electrostatic energy : -1657891.21691142 Ha -45113515.36254956 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679532 eV + | Sum of eigenvalues per atom : -26229.47433087 eV + | Total energy (T->0) per atom : -45073.67918697 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919647 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.285 s + | Time get_set_full_local_matrix_scalapack: 1.894700 s + Time summed over all CPUs for getting density from density matrix: real work 18188.964 s, elapsed 19993.124 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.326 s + | Time get_set_full_local_matrix_scalapack: 1.844357 s + Evaluating density matrix + Finished density matrix calculation + | Time : 81.768 s + | Time get_set_full_local_matrix_scalapack: 2.298524 s + Integration grid: deviation in total charge ( - N_e) = 3.965397E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.687197E-05 0.121293E+00 0.196085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314290E-09 -0.137237E-03 0.460070E-02 + Hartree pot. SCF incomplete : 0.628682E-06 0.225491E-06 -0.580262E-06 + Pulay + GGA : 0.689595E-05 -0.118491E+00 -0.197158E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.652348E-06 0.266586E-02 -0.613744E-02 + atom # 2 + Hellmann-Feynman : 0.828321E-01 0.478381E-01 0.146114E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461502E-03 -0.307402E-03 0.511650E-03 + Hartree pot. SCF incomplete : 0.122862E-05 0.725318E-06 0.183918E-05 + Pulay + GGA : -0.791110E-01 -0.456931E-01 -0.146688E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.326088E-02 0.183833E-02 -0.569033E-01 + atom # 3 + Hellmann-Feynman : -0.175131E-04 0.156094E+00 -0.458897E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112265E-08 0.370986E-04 -0.139285E-03 + Hartree pot. SCF incomplete : -0.172047E-06 -0.128854E-06 0.267966E-05 + Pulay + GGA : 0.180016E-04 -0.155998E+00 0.458853E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : 0.317504E-06 0.133555E-03 -0.140999E-03 + atom # 4 + Hellmann-Feynman : -0.206332E-04 -0.570963E-04 -0.177194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222044E-08 0.122582E-06 -0.153639E-02 + Hartree pot. SCF incomplete : 0.364812E-07 0.265800E-07 -0.298771E-05 + Pulay + GGA : 0.200506E-04 0.154982E-04 0.149512E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.543824E-06 -0.414490E-04 -0.292215E-01 + atom # 5 + Hellmann-Feynman : 0.791764E-01 0.455958E-01 -0.698609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.309749E-05 0.308172E-05 -0.147804E-04 + Hartree pot. SCF incomplete : 0.509061E-06 0.295721E-06 -0.252890E-05 + Pulay + GGA : -0.764459E-01 -0.440356E-01 0.652735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.273411E-02 0.156358E-02 -0.458907E-01 + atom # 6 + Hellmann-Feynman : -0.397018E-05 0.116425E-02 0.532672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327318E-07 0.130065E-04 0.113753E-03 + Hartree pot. SCF incomplete : 0.667123E-06 0.935733E-06 0.723074E-07 + Pulay + GGA : 0.465907E-05 -0.934185E-03 -0.533046E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.132329E-05 0.244011E-03 -0.259468E-03 + atom # 7 + Hellmann-Feynman : -0.265011E-04 -0.132112E-03 0.560910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454380E-08 0.350188E-06 0.237145E-03 + Hartree pot. SCF incomplete : -0.410806E-06 -0.257721E-06 0.527737E-06 + Pulay + GGA : 0.271713E-04 0.136306E-03 -0.560792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : 0.254932E-06 0.428651E-05 0.355324E-03 + atom # 8 + Hellmann-Feynman : 0.317720E-01 0.182104E-01 -0.527651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109495E-04 0.635489E-05 -0.149091E-03 + Hartree pot. SCF incomplete : -0.275841E-05 -0.160331E-05 -0.189015E-06 + Pulay + GGA : -0.316299E-01 -0.181203E-01 0.527304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.150320E-03 0.948658E-04 -0.496385E-03 + atom # 9 + Hellmann-Feynman : -0.175234E-04 0.201056E+00 0.662209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249212E-07 -0.965285E-05 0.350950E-03 + Hartree pot. SCF incomplete : -0.947464E-06 -0.247324E-05 -0.212361E-05 + Pulay + GGA : 0.186803E-04 -0.200755E+00 -0.665345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : 0.234373E-06 0.288566E-03 -0.278753E-02 + atom # 10 + Hellmann-Feynman : -0.254710E-05 -0.535509E-04 -0.434117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322225E-08 -0.429786E-06 -0.257456E-03 + Hartree pot. SCF incomplete : -0.293134E-06 -0.146045E-06 -0.157723E-05 + Pulay + GGA : 0.365006E-05 0.709033E-04 0.432516E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.813046E-06 0.167766E-04 -0.186060E-02 + atom # 11 + Hellmann-Feynman : 0.385538E-01 0.222406E-01 0.143763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278937E-04 -0.172698E-04 -0.152056E-03 + Hartree pot. SCF incomplete : 0.115506E-05 0.639252E-06 -0.156291E-06 + Pulay + GGA : -0.383246E-01 -0.220942E-01 -0.145819E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.202543E-03 0.129778E-03 -0.220821E-02 + atom # 12 + Hellmann-Feynman : 0.423881E-03 -0.526699E+01 -0.523647E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109945E-05 0.124563E-01 0.167372E-01 + Hartree pot. SCF incomplete : 0.269644E-06 -0.861082E-06 0.104514E-05 + Pulay + GGA : -0.554540E-03 0.525533E+01 0.530766E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.129291E-03 0.787163E-03 0.879301E-01 + atom # 13 + Hellmann-Feynman : -0.109707E-03 -0.409390E-03 0.590589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117710E-06 0.135886E-05 0.157788E-02 + Hartree pot. SCF incomplete : -0.149943E-06 -0.865338E-07 -0.854320E-05 + Pulay + GGA : 0.109789E-03 0.369787E-03 -0.595851E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.186387E-06 -0.383312E-04 -0.369261E-02 + atom # 14 + Hellmann-Feynman : -0.790500E-01 -0.460343E-01 -0.247293E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873560E-03 -0.494266E-03 -0.132807E-01 + Hartree pot. SCF incomplete : 0.501743E-07 0.461605E-07 -0.294197E-05 + Pulay + GGA : 0.828308E-01 0.481661E-01 0.252857E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.290728E-02 0.163764E-02 0.423542E-01 + atom # 15 + Hellmann-Feynman : -0.100466E+00 0.112905E+00 0.197644E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189701E-03 -0.234015E-03 0.489629E-02 + Hartree pot. SCF incomplete : 0.175767E-06 0.974654E-06 -0.176180E-05 + Pulay + GGA : 0.963618E-01 -0.107861E+00 -0.198572E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.391402E-02 0.481057E-02 -0.438291E-02 + atom # 16 + Hellmann-Feynman : -0.163121E-04 0.119194E+00 0.143917E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496788E-07 -0.719742E-03 -0.992864E-03 + Hartree pot. SCF incomplete : 0.133186E-06 0.216609E-05 0.173048E-05 + Pulay + GGA : 0.152745E-04 -0.113030E+00 -0.144528E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.854698E-06 0.544590E-02 -0.621159E-01 + atom # 17 + Hellmann-Feynman : -0.720976E-01 -0.201082E-01 -0.106507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113496E-04 0.211261E-04 -0.100108E-03 + Hartree pot. SCF incomplete : -0.484740E-06 -0.311087E-06 0.301400E-05 + Pulay + GGA : 0.720480E-01 0.201402E-01 0.106515E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.386757E-04 0.528194E-04 -0.888257E-04 + atom # 18 + Hellmann-Feynman : -0.645768E-01 0.506150E-01 -0.184033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360798E-05 0.202231E-04 -0.155158E-02 + Hartree pot. SCF incomplete : -0.314077E-06 0.200531E-06 -0.261257E-05 + Pulay + GGA : 0.622019E-01 -0.480353E-01 0.152302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.237882E-02 0.260011E-02 -0.332858E-01 + atom # 19 + Hellmann-Feynman : -0.122286E-04 0.102875E-01 -0.645182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154834E-07 0.215775E-04 -0.526025E-05 + Hartree pot. SCF incomplete : -0.135482E-06 0.852918E-06 -0.115050E-05 + Pulay + GGA : 0.113363E-04 -0.926396E-02 0.601076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.104322E-05 0.104595E-02 -0.441120E-01 + atom # 20 + Hellmann-Feynman : -0.607319E-01 -0.625158E-01 0.496938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542068E-05 0.207030E-05 0.112920E-03 + Hartree pot. SCF incomplete : 0.391949E-05 0.185212E-05 0.116986E-05 + Pulay + GGA : 0.605863E-01 0.628642E-01 -0.496772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.136200E-03 0.352309E-03 0.279880E-03 + atom # 21 + Hellmann-Feynman : -0.327735E-01 0.145697E-01 0.497503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733091E-05 -0.648124E-05 0.205942E-03 + Hartree pot. SCF incomplete : 0.508598E-07 -0.103568E-05 -0.154693E-06 + Pulay + GGA : 0.326770E-01 -0.144671E-01 -0.497349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.103859E-03 0.950878E-04 0.359635E-03 + atom # 22 + Hellmann-Feynman : -0.133106E-05 -0.444269E-01 -0.505607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337053E-08 -0.777045E-05 -0.141367E-03 + Hartree pot. SCF incomplete : 0.587060E-06 0.495945E-06 0.173770E-05 + Pulay + GGA : 0.172449E-06 0.446739E-01 0.505275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.574921E-06 0.239795E-03 -0.471043E-03 + atom # 23 + Hellmann-Feynman : 0.910943E-01 0.279970E-01 0.782229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108359E-04 -0.232998E-04 0.351601E-03 + Hartree pot. SCF incomplete : 0.107205E-06 -0.251254E-06 -0.267004E-05 + Pulay + GGA : -0.910270E-01 -0.276124E-01 -0.783926E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.782374E-04 0.361010E-03 -0.134851E-02 + atom # 24 + Hellmann-Feynman : 0.392575E-01 -0.427893E-01 -0.514560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233173E-04 -0.176419E-05 -0.245713E-03 + Hartree pot. SCF incomplete : -0.141793E-06 -0.109274E-06 -0.144394E-05 + Pulay + GGA : -0.393579E-01 0.431312E-01 0.513589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : -0.772653E-04 0.340037E-03 -0.121747E-02 + atom # 25 + Hellmann-Feynman : 0.525659E-05 -0.602592E-01 0.901840E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112999E-07 -0.179650E-04 -0.166040E-03 + Hartree pot. SCF incomplete : 0.429030E-05 0.491120E-05 -0.112080E-05 + Pulay + GGA : -0.976037E-05 0.608593E-01 -0.916276E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : -0.202181E-06 0.587002E-03 -0.161077E-02 + atom # 26 + Hellmann-Feynman : 0.183062E+00 -0.367128E+00 -0.145676E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189528E-02 -0.744430E-03 0.446813E-02 + Hartree pot. SCF incomplete : 0.143922E-05 -0.571339E-06 0.418825E-05 + Pulay + GGA : -0.187490E+00 0.373910E+00 0.146455E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.253103E-02 0.603707E-02 0.824519E-01 + atom # 27 + Hellmann-Feynman : -0.761381E-01 0.277632E+00 0.249074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115720E-03 0.163825E-03 0.206042E-02 + Hartree pot. SCF incomplete : 0.434615E-06 0.156144E-06 -0.666524E-05 + Pulay + GGA : 0.760913E-01 -0.277888E+00 -0.255152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : 0.692889E-04 -0.923249E-04 -0.402489E-02 + atom # 28 + Hellmann-Feynman : 0.551053E-04 -0.912463E+00 -0.120380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161477E-05 0.239443E-03 -0.465701E-02 + Hartree pot. SCF incomplete : 0.435164E-06 -0.155923E-06 -0.361040E-05 + Pulay + GGA : -0.307441E-04 0.912503E+00 0.126241E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.264111E-04 0.279342E-03 0.539488E-01 + atom # 29 + Hellmann-Feynman : -0.147951E-02 0.173439E-01 0.191271E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225081E-03 -0.408965E-04 0.534013E-02 + Hartree pot. SCF incomplete : -0.292621E-06 -0.272722E-06 -0.183064E-05 + Pulay + GGA : 0.104960E-02 -0.172531E-01 -0.192142E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.205118E-03 0.496361E-04 -0.337678E-02 + atom # 30 + Hellmann-Feynman : -0.253490E-01 0.132868E+00 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414544E-04 -0.765453E-03 -0.200944E-02 + Hartree pot. SCF incomplete : 0.643602E-07 0.215595E-05 0.377504E-05 + Pulay + GGA : 0.235301E-01 -0.127687E+00 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.177743E-02 0.441768E-02 -0.679109E-01 + atom # 31 + Hellmann-Feynman : 0.580848E-01 -0.209859E-01 -0.144717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769207E-05 0.480751E-05 -0.812514E-04 + Hartree pot. SCF incomplete : -0.620393E-07 -0.246474E-06 0.348986E-05 + Pulay + GGA : -0.580874E-01 0.210055E-01 0.144678E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : 0.507827E-05 0.242325E-04 -0.116540E-03 + atom # 32 + Hellmann-Feynman : -0.253556E-01 0.500367E-01 -0.207003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261971E-04 0.132007E-04 -0.153549E-02 + Hartree pot. SCF incomplete : -0.383016E-06 -0.463611E-08 -0.180407E-05 + Pulay + GGA : 0.240751E-01 -0.488121E-01 0.176616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.130714E-02 0.123776E-02 -0.319235E-01 + atom # 33 + Hellmann-Feynman : -0.391376E-02 0.641828E-01 -0.667335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137078E-05 -0.981270E-06 0.560800E-05 + Hartree pot. SCF incomplete : 0.419828E-07 -0.441475E-07 -0.158172E-05 + Pulay + GGA : 0.521687E-02 -0.628799E-01 0.625044E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.130178E-02 0.130190E-02 -0.422870E-01 + atom # 34 + Hellmann-Feynman : 0.286167E-01 0.215354E-01 0.537485E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126259E-05 0.190469E-04 0.883092E-04 + Hartree pot. SCF incomplete : 0.164877E-05 0.233865E-06 0.463309E-06 + Pulay + GGA : -0.288179E-01 -0.213971E-01 -0.536787E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.200824E-03 0.157645E-03 0.786903E-03 + atom # 35 + Hellmann-Feynman : 0.145393E-01 -0.516514E-02 0.452640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374103E-05 -0.155566E-04 0.172920E-03 + Hartree pot. SCF incomplete : -0.101690E-05 0.300697E-06 -0.340192E-06 + Pulay + GGA : -0.146477E-01 0.526998E-02 -0.452358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.113087E-03 0.895830E-04 0.453797E-03 + atom # 36 + Hellmann-Feynman : -0.502406E-01 0.332514E-01 -0.453963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407785E-05 -0.382424E-05 -0.122307E-03 + Hartree pot. SCF incomplete : 0.765344E-06 0.656090E-06 0.137513E-05 + Pulay + GGA : 0.501407E-01 -0.330092E-01 0.453897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.103178E-03 0.239007E-03 -0.186634E-03 + atom # 37 + Hellmann-Feynman : 0.671928E-01 -0.102133E+00 0.593087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118523E-04 0.117443E-05 0.256468E-03 + Hartree pot. SCF incomplete : -0.197283E-05 -0.231578E-07 -0.229862E-05 + Pulay + GGA : -0.671543E-01 0.102331E+00 -0.593629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.483696E-04 0.199498E-03 -0.287852E-03 + atom # 38 + Hellmann-Feynman : -0.840218E-02 0.568393E-01 -0.490303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603762E-05 -0.103460E-04 -0.229849E-03 + Hartree pot. SCF incomplete : -0.317793E-07 -0.337531E-06 -0.136563E-05 + Pulay + GGA : 0.823166E-02 -0.564811E-01 0.490580E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.164514E-03 0.347506E-03 0.452583E-04 + atom # 39 + Hellmann-Feynman : -0.104869E+00 0.437266E-01 0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178410E-04 0.229345E-05 -0.128094E-03 + Hartree pot. SCF incomplete : 0.610567E-05 0.151023E-05 -0.149277E-05 + Pulay + GGA : 0.104731E+00 -0.431590E-01 -0.151934E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.150071E-03 0.571404E-03 -0.315667E-03 + atom # 40 + Hellmann-Feynman : 0.224989E-01 -0.104598E+00 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516694E-04 -0.364450E-04 0.635536E-02 + Hartree pot. SCF incomplete : 0.190069E-06 -0.128288E-05 0.555349E-05 + Pulay + GGA : -0.219401E-01 0.104306E+00 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.507302E-03 -0.329180E-03 0.887369E-01 + atom # 41 + Hellmann-Feynman : 0.928098E-01 -0.180659E+00 0.265275E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186007E-04 0.613584E-05 0.183952E-02 + Hartree pot. SCF incomplete : -0.220218E-06 0.444527E-06 -0.622783E-05 + Pulay + GGA : -0.925748E-01 0.180708E+00 -0.270277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.216154E-03 0.555651E-04 -0.316905E-02 + atom # 42 + Hellmann-Feynman : 0.273718E-01 -0.961892E-01 -0.211070E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.959292E-03 0.849458E-03 -0.696694E-02 + Hartree pot. SCF incomplete : 0.212413E-06 0.182719E-06 -0.609463E-05 + Pulay + GGA : -0.282291E-01 0.949790E-01 0.217546E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : 0.102210E-03 -0.360563E-03 0.577786E-01 + atom # 43 + Hellmann-Feynman : 0.140900E-01 -0.971459E-02 0.191289E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.933357E-04 0.186789E-03 0.533981E-02 + Hartree pot. SCF incomplete : -0.386160E-06 -0.107066E-06 -0.182541E-05 + Pulay + GGA : -0.142228E-01 0.929361E-02 -0.192159E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.398490E-04 -0.234298E-03 -0.336395E-02 + atom # 44 + Hellmann-Feynman : 0.427426E-01 0.248058E-01 0.142741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200502E-03 -0.156583E-03 -0.301949E-02 + Hartree pot. SCF incomplete : 0.143265E-06 0.907281E-07 0.766605E-05 + Pulay + GGA : -0.412019E-01 -0.239181E-01 -0.143416E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.134031E-02 0.731201E-03 -0.705478E-01 + atom # 45 + Hellmann-Feynman : 0.108897E-01 0.607748E-01 -0.144592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760470E-05 0.549439E-05 -0.813332E-04 + Hartree pot. SCF incomplete : -0.242191E-06 0.785293E-07 0.348760E-05 + Pulay + GGA : -0.108788E-01 -0.607832E-01 0.144556E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : 0.181910E-04 -0.282260E-05 -0.113830E-03 + atom # 46 + Hellmann-Feynman : -0.309272E-01 -0.178298E-01 -0.192834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433812E-06 -0.930022E-07 -0.151742E-02 + Hartree pot. SCF incomplete : 0.199970E-07 -0.766955E-08 -0.225463E-05 + Pulay + GGA : 0.286852E-01 0.164901E-01 0.165082E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224244E-02 -0.133982E-02 -0.292722E-01 + atom # 47 + Hellmann-Feynman : 0.798997E-02 0.464834E-02 -0.757776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430113E-05 -0.128404E-05 0.197238E-04 + Hartree pot. SCF incomplete : -0.482142E-06 -0.260520E-06 -0.169824E-05 + Pulay + GGA : -0.683859E-02 -0.399347E-02 0.713907E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.114659E-02 0.653327E-03 -0.438502E-01 + atom # 48 + Hellmann-Feynman : 0.328646E-01 0.140753E-01 0.537516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159773E-04 -0.103697E-04 0.884005E-04 + Hartree pot. SCF incomplete : 0.108177E-05 0.132629E-05 0.407253E-06 + Pulay + GGA : -0.328671E-01 -0.142997E-01 -0.536814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.146320E-04 -0.233427E-03 0.790841E-03 + atom # 49 + Hellmann-Feynman : -0.230692E-01 -0.132427E-01 0.461989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680860E-05 -0.350588E-05 0.205746E-03 + Hartree pot. SCF incomplete : -0.446061E-06 -0.290310E-06 0.550518E-06 + Pulay + GGA : 0.229415E-01 0.131792E-01 -0.461648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.134902E-03 -0.673311E-04 0.547166E-03 + atom # 50 + Hellmann-Feynman : 0.959329E-01 0.554352E-01 -0.467416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914641E-05 -0.517038E-05 -0.116258E-03 + Hartree pot. SCF incomplete : -0.278733E-05 -0.160001E-05 -0.962446E-06 + Pulay + GGA : -0.959455E-01 -0.554317E-01 0.467248E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : -0.244467E-04 -0.323467E-05 -0.285668E-03 + atom # 51 + Hellmann-Feynman : -0.549280E-01 0.109196E+00 0.593216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.728119E-05 0.942283E-05 0.256315E-03 + Hartree pot. SCF incomplete : -0.101979E-05 -0.175754E-05 -0.225506E-05 + Pulay + GGA : 0.550872E-01 -0.109237E+00 -0.593754E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : 0.165482E-03 -0.340661E-04 -0.284655E-03 + atom # 52 + Hellmann-Feynman : 0.439655E-01 0.255080E-01 -0.464227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184710E-04 0.975094E-05 -0.294872E-03 + Hartree pot. SCF incomplete : -0.739290E-06 -0.400966E-06 -0.842711E-06 + Pulay + GGA : -0.440989E-01 -0.255604E-01 0.465047E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.115729E-03 -0.430769E-04 0.524034E-03 + atom # 53 + Hellmann-Feynman : 0.316653E-01 0.183444E-01 0.178336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477663E-05 0.151624E-05 -0.149443E-03 + Hartree pot. SCF incomplete : 0.177136E-05 0.101041E-05 -0.171928E-05 + Pulay + GGA : -0.316550E-01 -0.183185E-01 -0.178093E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.168808E-04 0.284883E-04 0.918188E-04 + atom # 54 + Hellmann-Feynman : -0.792299E-01 0.716724E-01 -0.141855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.871697E-04 0.307195E-04 0.633973E-02 + Hartree pot. SCF incomplete : -0.102886E-05 0.860910E-06 0.555407E-05 + Pulay + GGA : 0.792358E-01 -0.710368E-01 0.142679E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.823542E-04 0.667235E-03 0.887478E-01 + atom # 55 + Hellmann-Feynman : 0.259028E-01 0.148438E-01 0.190759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348049E-04 -0.211179E-04 0.200872E-02 + Hartree pot. SCF incomplete : -0.312102E-06 -0.167853E-06 -0.481535E-05 + Pulay + GGA : -0.257535E-01 -0.147301E-01 -0.195160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.114180E-03 0.924728E-04 -0.239683E-02 + atom # 56 + Hellmann-Feynman : -0.413568E-01 -0.241472E-01 -0.174964E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.555210E-03 0.330624E-03 -0.662317E-02 + Hartree pot. SCF incomplete : 0.561856E-06 0.347509E-06 -0.826184E-05 + Pulay + GGA : 0.408985E-01 0.238228E-01 0.181491E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : 0.974247E-04 0.657956E-05 0.586366E-01 + atom # 57 + Hellmann-Feynman : 0.472642E-01 -0.143230E+00 0.197645E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914514E-04 0.252430E-03 0.489651E-02 + Hartree pot. SCF incomplete : 0.932736E-06 -0.342771E-06 -0.177039E-05 + Pulay + GGA : -0.449515E-01 0.137154E+00 -0.198573E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.222218E-02 -0.582422E-02 -0.438432E-02 + atom # 58 + Hellmann-Feynman : 0.102518E+00 -0.879976E-01 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.606782E-03 0.356958E-03 -0.200938E-02 + Hartree pot. SCF incomplete : 0.190131E-05 -0.101773E-05 0.377938E-05 + Pulay + GGA : -0.989371E-01 0.838320E-01 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.297646E-02 -0.380965E-02 -0.679135E-01 + atom # 59 + Hellmann-Feynman : -0.536538E-01 -0.524439E-01 -0.106453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234954E-04 0.647021E-06 -0.999869E-04 + Hartree pot. SCF incomplete : -0.500593E-06 -0.242908E-06 0.299647E-05 + Pulay + GGA : 0.536547E-01 0.523854E-01 0.106462E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.239829E-04 -0.580988E-04 -0.875794E-04 + atom # 60 + Hellmann-Feynman : 0.303686E-01 -0.468750E-01 -0.207199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171067E-05 -0.290723E-04 -0.153540E-02 + Hartree pot. SCF incomplete : -0.180248E-06 -0.315251E-06 -0.182851E-05 + Pulay + GGA : -0.299228E-01 0.450942E-01 0.176809E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.443868E-03 -0.181019E-02 -0.319281E-01 + atom # 61 + Hellmann-Feynman : 0.535743E-01 -0.353351E-01 -0.667514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250750E-05 0.139215E-05 0.583215E-05 + Hartree pot. SCF incomplete : -0.231996E-07 0.461330E-07 -0.158015E-05 + Pulay + GGA : -0.517852E-01 0.357978E-01 0.625213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.178654E-02 0.464185E-03 -0.422964E-01 + atom # 62 + Hellmann-Feynman : -0.847200E-01 -0.213137E-01 0.496967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471272E-05 0.423080E-05 0.113783E-03 + Hartree pot. SCF incomplete : 0.350962E-05 0.249103E-05 0.112257E-05 + Pulay + GGA : 0.849410E-01 0.210172E-01 -0.496801E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.229193E-03 -0.289734E-03 0.280261E-03 + atom # 63 + Hellmann-Feynman : 0.263450E-02 0.153419E-01 0.452678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153685E-04 0.524438E-05 0.173066E-03 + Hartree pot. SCF incomplete : -0.306710E-06 -0.104254E-05 -0.305211E-06 + Pulay + GGA : -0.260548E-02 -0.154807E-01 -0.452392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : 0.133435E-04 -0.134578E-03 0.458386E-03 + atom # 64 + Hellmann-Feynman : 0.374237E-02 -0.601655E-01 -0.454013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.482058E-05 -0.175784E-05 -0.122064E-03 + Hartree pot. SCF incomplete : 0.897173E-06 0.334065E-06 0.144221E-05 + Pulay + GGA : -0.359901E-02 0.599692E-01 0.453952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.139429E-03 -0.197726E-03 -0.181126E-03 + atom # 65 + Hellmann-Feynman : 0.697832E-01 0.648235E-01 0.782248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176395E-04 0.253192E-04 0.349748E-03 + Hartree pot. SCF incomplete : -0.173325E-06 0.267628E-06 -0.268921E-05 + Pulay + GGA : -0.694622E-01 -0.649479E-01 -0.783918E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.303195E-03 -0.988830E-04 -0.132213E-02 + atom # 66 + Hellmann-Feynman : 0.449562E-01 -0.356524E-01 -0.490334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539686E-05 0.107722E-04 -0.229073E-03 + Hartree pot. SCF incomplete : -0.314073E-06 0.973931E-07 -0.129610E-05 + Pulay + GGA : -0.447428E-01 0.353358E-01 0.490611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.207664E-03 -0.305779E-03 0.461122E-04 + atom # 67 + Hellmann-Feynman : -0.144490E-01 -0.112721E+00 0.151740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.768063E-05 -0.160637E-04 -0.128989E-03 + Hartree pot. SCF incomplete : 0.444038E-05 0.461077E-05 -0.157130E-05 + Pulay + GGA : 0.148491E-01 0.112326E+00 -0.151929E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.396834E-03 -0.406953E-03 -0.319759E-03 + atom # 68 + Hellmann-Feynman : -0.226641E+00 0.341699E+00 -0.145667E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314893E-03 0.207382E-02 0.444227E-02 + Hartree pot. SCF incomplete : 0.227685E-06 0.149269E-05 0.420378E-05 + Pulay + GGA : 0.230274E+00 -0.348818E+00 0.146448E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.394828E-02 -0.504376E-02 0.825144E-01 + atom # 69 + Hellmann-Feynman : -0.110088E+00 0.170762E+00 0.265497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118789E-05 -0.214628E-04 0.183933E-02 + Hartree pot. SCF incomplete : 0.258812E-06 -0.405275E-06 -0.621772E-05 + Pulay + GGA : 0.110204E+00 -0.170537E+00 -0.270511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : 0.114902E-03 0.203247E-03 -0.318093E-02 + atom # 70 + Hellmann-Feynman : -0.694310E-01 0.713762E-01 -0.211067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119794E-02 0.434550E-03 -0.697944E-02 + Hartree pot. SCF incomplete : 0.294590E-06 0.779651E-07 -0.608366E-05 + Pulay + GGA : 0.679822E-01 -0.715939E-01 0.217542E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.250570E-03 0.216881E-03 0.577691E-01 + atom # 71 + Hellmann-Feynman : 0.104986E+00 -0.604194E-01 0.196079E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102582E-03 0.403159E-04 0.460098E-02 + Hartree pot. SCF incomplete : 0.491464E-06 0.431956E-06 -0.599025E-06 + Pulay + GGA : -0.102557E+00 0.590179E-01 -0.197154E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.232720E-02 -0.136069E-02 -0.614342E-02 + atom # 72 + Hellmann-Feynman : 0.103221E+00 -0.595742E-01 0.143916E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588651E-03 0.298889E-03 -0.993554E-03 + Hartree pot. SCF incomplete : 0.196806E-05 -0.975732E-06 0.171727E-05 + Pulay + GGA : -0.978869E-01 0.564846E-01 -0.144527E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.474741E-02 -0.279163E-02 -0.621205E-01 + atom # 73 + Hellmann-Feynman : 0.135177E+00 -0.781473E-01 -0.458995E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315130E-04 -0.172891E-04 -0.139325E-03 + Hartree pot. SCF incomplete : -0.166663E-06 -0.824376E-07 0.267649E-05 + Pulay + GGA : -0.135095E+00 0.781010E-01 0.458976E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.112589E-03 -0.636835E-04 -0.138526E-03 + atom # 74 + Hellmann-Feynman : 0.116493E-01 -0.814205E-01 -0.183859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156385E-04 -0.129894E-04 -0.155142E-02 + Hartree pot. SCF incomplete : -0.115757E-08 -0.375054E-06 -0.260390E-05 + Pulay + GGA : -0.105599E-01 0.780075E-01 0.152133E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.110499E-02 -0.342640E-02 -0.332804E-01 + atom # 75 + Hellmann-Feynman : 0.877416E-02 -0.512352E-02 -0.645170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174366E-04 -0.874806E-05 -0.491336E-05 + Hartree pot. SCF incomplete : 0.665099E-06 -0.553059E-06 -0.113261E-05 + Pulay + GGA : -0.787717E-02 0.459602E-02 0.601066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.915092E-03 -0.536800E-03 -0.441102E-01 + atom # 76 + Hellmann-Feynman : 0.102083E-02 -0.531882E-03 0.532807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110742E-04 -0.629312E-05 0.114162E-03 + Hartree pot. SCF incomplete : 0.107396E-05 0.705633E-07 0.101292E-06 + Pulay + GGA : -0.828224E-03 0.435367E-03 -0.533186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.204754E-03 -0.102738E-03 -0.264309E-03 + atom # 77 + Hellmann-Feynman : -0.368912E-02 -0.356372E-01 0.497469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924022E-05 -0.247634E-05 0.206243E-03 + Hartree pot. SCF incomplete : -0.853070E-06 0.581536E-06 -0.160310E-06 + Pulay + GGA : 0.372468E-02 0.355097E-01 -0.497312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.254671E-04 -0.129357E-03 0.362414E-03 + atom # 78 + Hellmann-Feynman : -0.386142E-01 0.223641E-01 -0.505665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646649E-05 0.388703E-05 -0.140951E-03 + Hartree pot. SCF incomplete : 0.707373E-06 0.256592E-06 0.168957E-05 + Pulay + GGA : 0.388245E-01 -0.224763E-01 0.505338E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.204519E-03 -0.108119E-03 -0.466827E-03 + atom # 79 + Hellmann-Feynman : 0.174392E+00 -0.100775E+00 0.662258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.861592E-05 0.811361E-05 0.352317E-03 + Hartree pot. SCF incomplete : -0.256548E-05 0.442252E-06 -0.217475E-05 + Pulay + GGA : -0.174142E+00 0.100606E+00 -0.665372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.238511E-03 -0.159735E-03 -0.276371E-02 + atom # 80 + Hellmann-Feynman : -0.173503E-01 0.554327E-01 -0.514631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105181E-04 0.215935E-04 -0.244702E-03 + Hartree pot. SCF incomplete : -0.165260E-06 -0.839616E-07 -0.149921E-05 + Pulay + GGA : 0.175885E-01 -0.556856E-01 0.513662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.248538E-03 -0.231419E-03 -0.121489E-02 + atom # 81 + Hellmann-Feynman : -0.523009E-01 0.302845E-01 0.901044E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154633E-04 0.910260E-05 -0.164747E-03 + Hartree pot. SCF incomplete : 0.626282E-05 0.118681E-05 -0.102515E-05 + Pulay + GGA : 0.528050E-01 -0.305818E-01 -0.915415E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.494901E-03 -0.287017E-03 -0.160288E-02 + atom # 82 + Hellmann-Feynman : -0.456191E+01 0.263423E+01 -0.523836E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107823E-01 -0.619643E-02 0.167507E-01 + Hartree pot. SCF incomplete : -0.651039E-06 0.635444E-06 0.104668E-05 + Pulay + GGA : 0.455186E+01 -0.262845E+01 0.530957E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : 0.734638E-03 -0.420220E-03 0.879683E-01 + atom # 83 + Hellmann-Feynman : 0.202939E+00 -0.204768E+00 0.248958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198648E-03 0.246423E-04 0.205521E-02 + Hartree pot. SCF incomplete : 0.332619E-06 0.271402E-06 -0.665532E-05 + Pulay + GGA : -0.203218E+00 0.204858E+00 -0.255021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : -0.798912E-04 0.115231E-03 -0.401539E-02 + atom # 84 + Hellmann-Feynman : -0.789853E+00 0.455800E+00 -0.120361E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200550E-03 -0.917596E-04 -0.465956E-02 + Hartree pot. SCF incomplete : 0.826702E-07 0.431217E-06 -0.360015E-05 + Pulay + GGA : 0.789886E+00 -0.455852E+00 0.126222E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.234144E-03 -0.143081E-03 0.539461E-01 + atom # 85 + Hellmann-Feynman : 0.146869E+00 0.848842E-01 0.194702E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311863E-03 -0.198799E-03 0.486916E-02 + Hartree pot. SCF incomplete : 0.938136E-06 0.553683E-06 -0.643676E-06 + Pulay + GGA : -0.140492E+00 -0.812021E-01 -0.195840E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.606630E-02 0.348389E-02 -0.651281E-02 + atom # 86 + Hellmann-Feynman : 0.149487E+00 -0.208792E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706465E-03 -0.208535E-03 -0.123417E-02 + Hartree pot. SCF incomplete : 0.203847E-05 0.972015E-06 0.414028E-05 + Pulay + GGA : -0.142602E+00 0.204327E-01 -0.145038E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.618071E-02 -0.654110E-03 -0.631782E-01 + atom # 87 + Hellmann-Feynman : -0.151864E-02 -0.810377E-03 -0.832569E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281023E-04 0.169606E-04 -0.109113E-03 + Hartree pot. SCF incomplete : -0.462873E-06 -0.288578E-06 0.298734E-05 + Pulay + GGA : 0.158115E-02 0.848938E-03 0.832724E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.901498E-04 0.552333E-04 -0.906624E-04 + atom # 88 + Hellmann-Feynman : 0.761365E-01 0.304836E-01 -0.184040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192225E-04 -0.677726E-05 -0.155160E-02 + Hartree pot. SCF incomplete : 0.515174E-07 0.186264E-06 -0.335552E-05 + Pulay + GGA : -0.726799E-01 -0.297827E-01 0.152308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.347591E-02 0.694349E-03 -0.332873E-01 + atom # 89 + Hellmann-Feynman : 0.538016E-01 -0.122478E-01 -0.646403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268462E-04 0.133378E-04 0.881401E-06 + Hartree pot. SCF incomplete : 0.541629E-06 0.154512E-06 -0.936288E-06 + Pulay + GGA : -0.522355E-01 0.114143E-01 0.604686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.159344E-02 -0.819924E-03 -0.417163E-01 + atom # 90 + Hellmann-Feynman : -0.759947E-01 -0.439116E-01 0.515369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100762E-04 0.581487E-05 0.124084E-03 + Hartree pot. SCF incomplete : 0.690476E-05 0.405398E-05 0.452313E-05 + Pulay + GGA : 0.761840E-01 0.440271E-01 -0.515228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.206195E-03 0.125357E-03 0.269617E-03 + atom # 91 + Hellmann-Feynman : 0.289434E-01 0.210061E-01 0.497514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197179E-05 0.100129E-04 0.206036E-03 + Hartree pot. SCF incomplete : -0.196288E-05 -0.313829E-06 -0.587073E-06 + Pulay + GGA : -0.288058E-01 -0.209648E-01 -0.497358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.133574E-03 0.509677E-04 0.361401E-03 + atom # 92 + Hellmann-Feynman : -0.166588E-01 -0.644262E-01 -0.486282E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.749149E-05 0.111596E-04 -0.123188E-03 + Hartree pot. SCF incomplete : 0.382262E-05 -0.201641E-05 0.494810E-05 + Pulay + GGA : 0.169037E-01 0.644478E-01 0.486277E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.241236E-03 0.307980E-04 -0.123610E-03 + atom # 93 + Hellmann-Feynman : 0.532059E-01 0.305236E-01 0.801390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102901E-04 -0.751278E-05 0.263391E-03 + Hartree pot. SCF incomplete : 0.469394E-06 0.270482E-06 -0.404617E-05 + Pulay + GGA : -0.531236E-01 -0.304647E-01 -0.803549E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.724558E-04 0.517149E-04 -0.190013E-02 + atom # 94 + Hellmann-Feynman : -0.567468E-01 -0.127076E-01 -0.514584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127373E-04 -0.203705E-04 -0.245573E-03 + Hartree pot. SCF incomplete : -0.508818E-05 0.552830E-06 -0.126136E-05 + Pulay + GGA : 0.570968E-01 0.126460E-01 0.513608E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.332105E-03 -0.814545E-04 -0.122222E-02 + atom # 95 + Hellmann-Feynman : -0.398245E-02 -0.283745E-01 0.181874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119652E-04 -0.257071E-05 -0.173242E-03 + Hartree pot. SCF incomplete : -0.117108E-04 0.608219E-05 0.459962E-05 + Pulay + GGA : 0.426303E-02 0.283381E-01 -0.182360E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.280840E-03 -0.328618E-04 -0.654764E-03 + atom # 96 + Hellmann-Feynman : -0.993742E+00 -0.572837E+00 -0.137271E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510130E-02 -0.289663E-02 0.586621E-02 + Hartree pot. SCF incomplete : -0.773793E-06 -0.462482E-06 0.109077E-05 + Pulay + GGA : 0.100987E+01 0.582048E+00 0.137974E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.110293E-01 0.631315E-02 0.761347E-01 + atom # 97 + Hellmann-Feynman : 0.278701E+00 -0.734377E-01 0.249183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828763E-04 -0.182836E-03 0.205038E-02 + Hartree pot. SCF incomplete : -0.317382E-06 -0.295546E-06 -0.585959E-05 + Pulay + GGA : -0.278910E+00 0.736034E-01 -0.255248E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : -0.127310E-03 -0.173717E-04 -0.402026E-02 + atom # 98 + Hellmann-Feynman : -0.245028E+00 -0.278666E-01 -0.198512E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.624189E-03 -0.181239E-02 -0.844308E-02 + Hartree pot. SCF incomplete : 0.531305E-09 0.222941E-06 -0.450825E-05 + Pulay + GGA : 0.246258E+00 0.299192E-01 0.204874E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.605805E-03 0.240368E-03 0.551743E-01 + atom # 99 + Hellmann-Feynman : 0.100457E+00 0.112922E+00 0.197642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189768E-03 -0.234036E-03 0.489625E-02 + Hartree pot. SCF incomplete : 0.673328E-06 0.574877E-06 -0.209308E-05 + Pulay + GGA : -0.963538E-01 -0.107878E+00 -0.198570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.391442E-02 0.481057E-02 -0.438278E-02 + atom # 100 + Hellmann-Feynman : 0.567281E-01 0.139925E+00 0.144415E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498271E-03 -0.568178E-03 -0.123407E-02 + Hartree pot. SCF incomplete : 0.186857E-05 0.128746E-05 0.417701E-05 + Pulay + GGA : -0.536675E-01 -0.133740E+00 -0.145035E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.256413E-02 0.561865E-02 -0.631917E-01 + atom # 101 + Hellmann-Feynman : 0.721001E-01 -0.201019E-01 -0.106495E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113353E-04 0.211132E-04 -0.100125E-03 + Hartree pot. SCF incomplete : -0.100059E-06 -0.338322E-06 0.301104E-05 + Pulay + GGA : -0.720504E-01 0.201350E-01 0.106502E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.382401E-04 0.538595E-04 -0.898056E-04 + atom # 102 + Hellmann-Feynman : 0.645186E-01 0.506029E-01 -0.184021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361026E-05 0.202232E-04 -0.155159E-02 + Hartree pot. SCF incomplete : 0.169447E-06 -0.603724E-07 -0.337144E-05 + Pulay + GGA : -0.621456E-01 -0.480236E-01 0.152291E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.237677E-02 0.259948E-02 -0.332853E-01 + atom # 103 + Hellmann-Feynman : 0.163262E-01 0.527262E-01 -0.646432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237843E-04 0.185431E-04 0.738087E-06 + Hartree pot. SCF incomplete : 0.409001E-06 0.408316E-06 -0.925595E-06 + Pulay + GGA : -0.162535E-01 -0.509730E-01 0.604711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.968326E-04 0.177213E-02 -0.417203E-01 + atom # 104 + Hellmann-Feynman : 0.607729E-01 -0.624931E-01 0.496955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542735E-05 0.208378E-05 0.112903E-03 + Hartree pot. SCF incomplete : -0.112535E-04 -0.751045E-05 -0.619469E-05 + Pulay + GGA : -0.606183E-01 0.628512E-01 -0.496782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.137901E-03 0.352662E-03 0.280580E-03 + atom # 105 + Hellmann-Feynman : 0.327522E-01 0.145873E-01 0.497501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.731587E-05 -0.649147E-05 0.205940E-03 + Hartree pot. SCF incomplete : -0.124973E-05 -0.154840E-05 -0.632830E-06 + Pulay + GGA : -0.326544E-01 -0.144837E-01 -0.497347E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.103859E-03 0.955095E-04 0.359536E-03 + atom # 106 + Hellmann-Feynman : -0.641904E-01 0.176927E-01 -0.486084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.573487E-05 -0.124605E-04 -0.123305E-03 + Hartree pot. SCF incomplete : 0.110102E-06 0.426715E-05 0.496860E-05 + Pulay + GGA : 0.643265E-01 -0.174895E-01 0.486078E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.141980E-03 0.195025E-03 -0.125152E-03 + atom # 107 + Hellmann-Feynman : -0.911153E-01 0.279918E-01 0.782242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108340E-04 -0.233442E-04 0.351668E-03 + Hartree pot. SCF incomplete : 0.140649E-05 0.403075E-05 -0.864838E-05 + Pulay + GGA : 0.910473E-01 -0.276130E-01 -0.783932E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.774659E-04 0.359448E-03 -0.134679E-02 + atom # 108 + Hellmann-Feynman : -0.392699E-01 -0.427748E-01 -0.514543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233182E-04 -0.176004E-05 -0.245670E-03 + Hartree pot. SCF incomplete : -0.216971E-05 -0.475738E-05 -0.128001E-05 + Pulay + GGA : 0.393747E-01 0.431216E-01 0.513572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : 0.793149E-04 0.340227E-03 -0.121826E-02 + atom # 109 + Hellmann-Feynman : -0.266505E-01 0.107004E-01 0.181941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.598431E-05 0.948745E-05 -0.172612E-03 + Hartree pot. SCF incomplete : -0.769227E-06 -0.131584E-04 0.463339E-05 + Pulay + GGA : 0.267371E-01 -0.104236E-01 -0.182424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.918378E-04 0.273183E-03 -0.650623E-03 + atom # 110 + Hellmann-Feynman : -0.183017E+00 -0.367402E+00 -0.145678E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189458E-02 -0.747421E-03 0.447102E-02 + Hartree pot. SCF incomplete : -0.137642E-05 -0.110903E-05 0.313020E-05 + Pulay + GGA : 0.187350E+00 0.374306E+00 0.146457E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.243682E-02 0.615516E-02 0.823604E-01 + atom # 111 + Hellmann-Feynman : 0.760727E-01 0.277654E+00 0.249111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116102E-03 0.163668E-03 0.206065E-02 + Hartree pot. SCF incomplete : -0.429357E-06 -0.161545E-06 -0.581650E-05 + Pulay + GGA : -0.760207E-01 -0.277909E+00 -0.255187E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : -0.645533E-04 -0.911555E-04 -0.402183E-02 + atom # 112 + Hellmann-Feynman : -0.146439E+00 -0.198562E+00 -0.198553E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189389E-02 0.375693E-03 -0.845035E-02 + Hartree pot. SCF incomplete : 0.203078E-06 -0.120947E-06 -0.451929E-05 + Pulay + GGA : 0.148870E+00 0.198554E+00 0.204916E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.537475E-03 0.368208E-03 0.551787E-01 + atom # 113 + Hellmann-Feynman : -0.492776E-05 0.183117E+00 0.187041E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287416E-07 -0.305914E-03 0.539449E-02 + Hartree pot. SCF incomplete : 0.417785E-06 0.353964E-06 -0.207767E-05 + Pulay + GGA : 0.377060E-05 -0.176829E+00 -0.188043E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.768117E-06 0.598182E-02 -0.463082E-02 + atom # 114 + Hellmann-Feynman : 0.253665E-01 0.132891E+00 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414408E-04 -0.765467E-03 -0.200965E-02 + Hartree pot. SCF incomplete : 0.440580E-06 0.218737E-05 0.480445E-05 + Pulay + GGA : -0.235499E-01 -0.127710E+00 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.177556E-02 0.441789E-02 -0.679112E-01 + atom # 115 + Hellmann-Feynman : -0.945262E-06 0.184460E-01 -0.153806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101487E-07 -0.155372E-04 -0.877336E-04 + Hartree pot. SCF incomplete : -0.371192E-06 0.204772E-06 0.278576E-05 + Pulay + GGA : 0.158844E-05 -0.183864E-01 0.153691E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : 0.261841E-06 0.442798E-04 -0.200633E-03 + atom # 116 + Hellmann-Feynman : -0.330538E-04 0.143389E+00 -0.206225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616842E-08 0.275946E-06 -0.155167E-02 + Hartree pot. SCF incomplete : -0.161085E-06 -0.176220E-06 -0.271977E-05 + Pulay + GGA : 0.318245E-04 -0.139038E+00 0.174650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.138422E-05 0.435120E-02 -0.331294E-01 + atom # 117 + Hellmann-Feynman : 0.393001E-02 0.642052E-01 -0.667335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134120E-05 -0.978634E-06 0.558719E-05 + Hartree pot. SCF incomplete : -0.424370E-06 0.869599E-07 -0.116041E-05 + Pulay + GGA : -0.523388E-02 -0.629016E-01 0.625045E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.130296E-02 0.130271E-02 -0.422862E-01 + atom # 118 + Hellmann-Feynman : 0.170838E-04 0.744520E-01 0.566878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.654507E-08 -0.108724E-04 0.986051E-04 + Hartree pot. SCF incomplete : -0.118331E-04 -0.691505E-05 -0.663933E-05 + Pulay + GGA : -0.344383E-05 -0.740762E-01 -0.566611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : 0.180030E-05 0.358034E-03 0.358820E-03 + atom # 119 + Hellmann-Feynman : -0.333607E-05 -0.130819E-02 0.452806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325027E-07 -0.283190E-05 0.201336E-03 + Hartree pot. SCF incomplete : -0.209420E-05 -0.106496E-05 -0.183686E-05 + Pulay + GGA : 0.729940E-05 0.146560E-02 -0.452570E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : 0.183662E-05 0.153513E-03 0.436129E-03 + atom # 120 + Hellmann-Feynman : 0.502569E-01 0.332582E-01 -0.453958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407609E-05 -0.382565E-05 -0.122288E-03 + Hartree pot. SCF incomplete : -0.256366E-05 -0.102832E-05 -0.237850E-05 + Pulay + GGA : -0.501557E-01 -0.330143E-01 0.453896E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.102757E-03 0.239041E-03 -0.186682E-03 + atom # 121 + Hellmann-Feynman : -0.203621E-05 -0.114136E+00 0.700624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192111E-08 -0.502058E-04 0.328072E-03 + Hartree pot. SCF incomplete : 0.451573E-05 -0.127243E-05 -0.806848E-05 + Pulay + GGA : -0.289127E-05 0.114232E+00 -0.701305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : -0.413676E-06 0.453355E-04 -0.361813E-03 + atom # 122 + Hellmann-Feynman : 0.208049E-04 0.179862E-01 -0.502526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107591E-07 -0.148167E-04 -0.249690E-03 + Hartree pot. SCF incomplete : -0.131956E-04 -0.753296E-05 -0.197842E-05 + Pulay + GGA : -0.525522E-05 -0.173101E-01 0.502152E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : 0.236492E-05 0.653695E-03 -0.625750E-03 + atom # 123 + Hellmann-Feynman : 0.104917E+00 0.437306E-01 0.151726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178634E-04 0.228532E-05 -0.128102E-03 + Hartree pot. SCF incomplete : -0.347166E-05 -0.235245E-05 0.358939E-05 + Pulay + GGA : -0.104781E+00 -0.431588E-01 -0.151915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.150038E-03 0.571789E-03 -0.313110E-03 + atom # 124 + Hellmann-Feynman : -0.415962E-04 -0.370732E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657125E-06 0.242811E-05 0.668170E-02 + Hartree pot. SCF incomplete : -0.103640E-06 -0.203497E-05 0.466003E-05 + Pulay + GGA : 0.215569E-04 0.364008E-01 0.142096E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.208000E-04 -0.671961E-03 0.882302E-01 + atom # 125 + Hellmann-Feynman : 0.226227E-04 -0.111789E+00 0.364920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145082E-06 -0.129170E-03 0.208830E-02 + Hartree pot. SCF incomplete : -0.775746E-06 0.342947E-06 -0.471814E-05 + Pulay + GGA : -0.206433E-04 0.111223E+00 -0.369570E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.105848E-05 -0.694544E-03 -0.256569E-02 + atom # 126 + Hellmann-Feynman : -0.272165E-01 -0.961245E-01 -0.211081E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957744E-03 0.849116E-03 -0.696704E-02 + Hartree pot. SCF incomplete : 0.512805E-07 -0.273374E-06 -0.540260E-05 + Pulay + GGA : 0.281572E-01 0.949148E-01 0.217557E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : -0.169773E-04 -0.360886E-03 0.577880E-01 + atom # 127 + Hellmann-Feynman : 0.236517E-01 0.138376E-01 0.192537E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109121E-04 -0.127238E-04 0.554298E-02 + Hartree pot. SCF incomplete : 0.936721E-06 0.531059E-06 -0.319100E-05 + Pulay + GGA : -0.227770E-01 -0.133341E-01 -0.193198E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.886557E-03 0.491248E-03 -0.107767E-02 + atom # 128 + Hellmann-Feynman : 0.202713E-04 0.244843E+00 0.141852E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176995E-07 -0.225591E-03 -0.353500E-02 + Hartree pot. SCF incomplete : 0.512538E-06 0.111726E-05 0.771874E-05 + Pulay + GGA : -0.204627E-04 -0.237098E+00 -0.142552E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : 0.303352E-06 0.752085E-02 -0.735339E-01 + atom # 129 + Hellmann-Feynman : -0.174231E+00 -0.100620E+00 -0.151687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287747E-04 -0.158719E-04 -0.784490E-04 + Hartree pot. SCF incomplete : -0.653490E-07 -0.526890E-07 0.261727E-05 + Pulay + GGA : 0.174138E+00 0.100569E+00 0.151530E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.121742E-03 -0.677152E-04 -0.232753E-03 + atom # 130 + Hellmann-Feynman : 0.482436E-01 0.512070E-01 -0.157077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.375401E-05 0.418027E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.784949E-06 -0.864873E-06 -0.250741E-05 + Pulay + GGA : -0.460162E-01 -0.500830E-01 0.130203E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.222287E-02 0.112729E-02 -0.284218E-01 + atom # 131 + Hellmann-Feynman : 0.141652E-04 -0.330941E-01 -0.721868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120978E-07 0.322982E-06 -0.121010E-04 + Hartree pot. SCF incomplete : -0.680041E-07 -0.112654E-06 -0.112649E-05 + Pulay + GGA : -0.130804E-04 0.334581E-01 0.681825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.100468E-05 0.364183E-03 -0.400567E-01 + atom # 132 + Hellmann-Feynman : -0.780885E-01 -0.450018E-01 0.516627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.973506E-05 -0.514393E-05 0.118440E-03 + Hartree pot. SCF incomplete : 0.684789E-05 0.397341E-05 0.484532E-05 + Pulay + GGA : 0.780485E-01 0.449872E-01 -0.516589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.428850E-04 -0.157842E-04 0.161194E-03 + atom # 133 + Hellmann-Feynman : 0.535472E-02 0.443389E-02 0.463215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155545E-05 0.646039E-05 0.207478E-03 + Hartree pot. SCF incomplete : -0.183140E-05 -0.725635E-07 -0.376739E-06 + Pulay + GGA : -0.537247E-02 -0.438840E-02 -0.463090E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.180344E-04 0.518778E-04 0.331690E-03 + atom # 134 + Hellmann-Feynman : -0.441405E-05 -0.117275E+00 -0.434069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132777E-07 0.840530E-05 -0.112457E-03 + Hartree pot. SCF incomplete : 0.368866E-05 -0.188308E-05 0.565918E-05 + Pulay + GGA : 0.150414E-06 0.117260E+00 0.433656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : -0.588253E-06 -0.768076E-05 -0.519608E-03 + atom # 135 + Hellmann-Feynman : -0.174698E-01 -0.101344E-01 0.657236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144097E-04 -0.666560E-05 0.318552E-03 + Hartree pot. SCF incomplete : 0.696822E-06 0.364063E-06 -0.375592E-05 + Pulay + GGA : 0.175711E-01 0.101923E-01 -0.658170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.876226E-04 0.515812E-04 -0.618995E-03 + atom # 136 + Hellmann-Feynman : -0.779269E-01 0.601050E-01 -0.537537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338701E-05 0.151035E-04 -0.262282E-03 + Hartree pot. SCF incomplete : -0.513350E-05 0.287781E-06 -0.146984E-05 + Pulay + GGA : 0.777964E-01 -0.598221E-01 0.537435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.132251E-03 0.298352E-03 -0.366059E-03 + atom # 137 + Hellmann-Feynman : 0.521179E-04 -0.173747E+00 0.190926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156818E-07 -0.170932E-04 -0.139886E-03 + Hartree pot. SCF incomplete : -0.118228E-04 0.649561E-05 0.503145E-05 + Pulay + GGA : -0.370146E-04 0.173780E+00 -0.191148E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : 0.326479E-05 0.221952E-04 -0.357207E-03 + atom # 138 + Hellmann-Feynman : -0.110314E-01 -0.653135E-02 -0.143300E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921667E-04 0.942152E-04 0.552253E-02 + Hartree pot. SCF incomplete : -0.487110E-06 -0.289397E-06 0.569306E-05 + Pulay + GGA : 0.110030E-01 0.650882E-02 0.144134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.632692E-04 0.713979E-04 0.889564E-01 + atom # 139 + Hellmann-Feynman : 0.370375E-01 -0.930002E-01 0.244536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513714E-04 -0.753381E-04 0.206905E-02 + Hartree pot. SCF incomplete : -0.752474E-06 0.128350E-06 -0.489147E-05 + Pulay + GGA : -0.370425E-01 0.930980E-01 -0.249425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.456783E-04 0.225464E-04 -0.282534E-02 + atom # 140 + Hellmann-Feynman : 0.669362E-04 -0.534203E-01 -0.186010E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679198E-06 0.318838E-05 -0.647459E-02 + Hartree pot. SCF incomplete : -0.103361E-06 0.348822E-06 -0.817260E-05 + Pulay + GGA : -0.239529E-04 0.532602E-01 0.192477E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.435591E-04 -0.156653E-03 0.581896E-01 + atom # 141 + Hellmann-Feynman : 0.158444E+00 -0.912926E-01 0.187051E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248943E-03 0.124600E-03 0.539444E-02 + Hartree pot. SCF incomplete : 0.504185E-06 0.181120E-06 -0.206431E-05 + Pulay + GGA : -0.152995E+00 0.881478E-01 -0.188053E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.520015E-02 -0.302003E-02 -0.462485E-02 + atom # 142 + Hellmann-Feynman : 0.211641E+00 -0.122064E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160090E-03 0.510936E-04 -0.353604E-02 + Hartree pot. SCF incomplete : 0.124478E-05 -0.126596E-06 0.774076E-05 + Pulay + GGA : -0.204944E+00 0.118188E+00 -0.142548E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.653783E-02 -0.382595E-02 -0.735524E-01 + atom # 143 + Hellmann-Feynman : 0.161228E-01 -0.933887E-02 -0.153842E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141139E-04 0.921340E-05 -0.876546E-04 + Hartree pot. SCF incomplete : 0.147619E-07 -0.394363E-06 0.279081E-05 + Pulay + GGA : -0.160719E-01 0.931354E-02 0.153726E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.368130E-04 -0.165156E-04 -0.200919E-03 + atom # 144 + Hellmann-Feynman : 0.685119E-01 0.162726E-01 -0.157111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161394E-05 -0.502615E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.114103E-05 -0.240792E-06 -0.249785E-05 + Pulay + GGA : -0.663812E-01 -0.149638E-01 0.130236E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.213126E-02 0.130357E-02 -0.284231E-01 + atom # 145 + Hellmann-Feynman : -0.288328E-01 0.166767E-01 -0.721929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748689E-06 0.183433E-05 -0.118836E-04 + Hartree pot. SCF incomplete : -0.107629E-06 -0.103197E-07 -0.111630E-05 + Pulay + GGA : 0.291550E-01 -0.168753E-01 0.681885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.321426E-03 -0.196781E-03 -0.400571E-01 + atom # 146 + Hellmann-Feynman : 0.646181E-01 -0.371852E-01 0.566919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.921941E-05 0.511492E-05 0.988878E-04 + Hartree pot. SCF incomplete : -0.118999E-04 -0.690099E-05 -0.674308E-05 + Pulay + GGA : -0.643001E-01 0.370279E-01 -0.566653E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.296886E-03 -0.159099E-03 0.358225E-03 + atom # 147 + Hellmann-Feynman : 0.652135E-02 0.264008E-02 0.463273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621378E-05 -0.133021E-05 0.207458E-03 + Hartree pot. SCF incomplete : -0.932339E-06 -0.156037E-05 -0.367276E-06 + Pulay + GGA : -0.650005E-02 -0.267052E-02 -0.463151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.265790E-04 -0.333317E-04 0.329223E-03 + atom # 148 + Hellmann-Feynman : -0.101693E+00 0.587563E-01 -0.434122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.729803E-05 -0.445283E-05 -0.112173E-03 + Hartree pot. SCF incomplete : 0.137269E-06 0.411291E-05 0.564358E-05 + Pulay + GGA : 0.101672E+00 -0.587384E-01 0.433710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.131127E-04 0.176252E-04 -0.517900E-03 + atom # 149 + Hellmann-Feynman : -0.988143E-01 0.570689E-01 0.700755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460195E-04 0.262404E-04 0.325748E-03 + Hartree pot. SCF incomplete : 0.117796E-05 0.454984E-05 -0.814361E-05 + Pulay + GGA : 0.988789E-01 -0.571086E-01 -0.701438E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : 0.197532E-04 -0.886362E-05 -0.364936E-03 + atom # 150 + Hellmann-Feynman : 0.130433E-01 -0.973203E-01 -0.537596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147799E-04 -0.481585E-05 -0.263182E-03 + Hartree pot. SCF incomplete : -0.237545E-05 -0.470188E-05 -0.143315E-05 + Pulay + GGA : -0.128826E-01 0.970787E-01 0.537496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.173103E-03 -0.251077E-03 -0.363984E-03 + atom # 151 + Hellmann-Feynman : -0.150501E+00 0.871576E-01 0.190907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149675E-04 0.799784E-05 -0.140220E-03 + Hartree pot. SCF incomplete : -0.461457E-06 -0.134422E-04 0.505711E-05 + Pulay + GGA : 0.150528E+00 -0.871519E-01 -0.191137E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : 0.121023E-04 0.219154E-06 -0.365405E-03 + atom # 152 + Hellmann-Feynman : -0.318402E-01 0.182756E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354897E-04 0.583586E-04 0.667945E-02 + Hartree pot. SCF incomplete : -0.181728E-05 0.946092E-06 0.464066E-05 + Pulay + GGA : 0.312419E-01 -0.179489E-01 0.142097E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.635630E-03 0.385974E-03 0.882657E-01 + atom # 153 + Hellmann-Feynman : -0.620098E-01 0.785087E-01 0.244605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410775E-04 0.837303E-04 0.206845E-02 + Hartree pot. SCF incomplete : -0.252642E-06 -0.713329E-06 -0.480718E-05 + Pulay + GGA : 0.620714E-01 -0.785510E-01 -0.249498E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : 0.202698E-04 0.407057E-04 -0.282927E-02 + atom # 154 + Hellmann-Feynman : -0.460788E-01 0.264002E-01 -0.186018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.978234E-05 0.224763E-04 -0.647375E-02 + Hartree pot. SCF incomplete : 0.248545E-06 -0.273230E-06 -0.817519E-05 + Pulay + GGA : 0.460243E-01 -0.263682E-01 0.192484E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.640560E-04 0.542540E-04 0.581824E-01 + atom # 155 + Hellmann-Feynman : 0.147898E+00 0.308400E-01 0.197625E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281079E-03 -0.756729E-04 0.489677E-02 + Hartree pot. SCF incomplete : 0.826501E-06 0.301417E-06 -0.207995E-05 + Pulay + GGA : -0.141477E+00 -0.298087E-01 -0.198553E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.614016E-02 0.955952E-03 -0.438591E-02 + atom # 156 + Hellmann-Feynman : 0.127723E+00 -0.445820E-01 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648176E-03 0.285289E-03 -0.201077E-02 + Hartree pot. SCF incomplete : 0.210162E-05 -0.713786E-06 0.477656E-05 + Pulay + GGA : -0.122330E+00 0.435531E-01 -0.144290E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.474667E-02 -0.744408E-03 -0.679135E-01 + atom # 157 + Hellmann-Feynman : 0.185870E-01 0.725727E-01 -0.106375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120083E-04 -0.192968E-04 -0.100152E-03 + Hartree pot. SCF incomplete : -0.343403E-06 0.102112E-06 0.301937E-05 + Pulay + GGA : -0.185332E-01 -0.725416E-01 0.106387E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.655038E-04 0.119220E-04 -0.855443E-04 + atom # 158 + Hellmann-Feynman : 0.124041E+00 -0.717620E-01 -0.206272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105710E-06 0.164624E-06 -0.155149E-02 + Hartree pot. SCF incomplete : -0.220658E-06 -0.549858E-07 -0.270021E-05 + Pulay + GGA : -0.120237E+00 0.695221E-01 0.174700E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.380376E-02 -0.223980E-02 -0.331269E-01 + atom # 159 + Hellmann-Feynman : 0.576200E-01 -0.286819E-01 -0.667357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113388E-05 0.371954E-05 0.591251E-05 + Hartree pot. SCF incomplete : -0.114184E-06 -0.389237E-06 -0.115791E-05 + Pulay + GGA : -0.571320E-01 0.268855E-01 0.625065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.486748E-03 -0.179305E-02 -0.422873E-01 + atom # 160 + Hellmann-Feynman : -0.238326E-01 0.841240E-01 0.497039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919411E-06 -0.616039E-05 0.113270E-03 + Hartree pot. SCF incomplete : -0.120455E-04 -0.596565E-05 -0.615003E-05 + Pulay + GGA : 0.242197E-01 -0.841494E-01 -0.496866E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.374154E-03 -0.374805E-04 0.280115E-03 + atom # 161 + Hellmann-Feynman : -0.117546E-02 0.642720E-03 0.452833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248624E-05 0.169975E-05 0.201248E-03 + Hartree pot. SCF incomplete : -0.196981E-05 -0.126097E-05 -0.183796E-05 + Pulay + GGA : 0.130872E-02 -0.704940E-03 -0.452588E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.128805E-03 -0.617812E-04 0.444989E-03 + atom # 162 + Hellmann-Feynman : 0.541168E-01 0.269435E-01 -0.454031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103305E-05 0.503819E-05 -0.122066E-03 + Hartree pot. SCF incomplete : -0.220073E-05 -0.162754E-05 -0.239868E-05 + Pulay + GGA : -0.538642E-01 -0.269527E-01 0.453970E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.249405E-03 -0.585383E-05 -0.185252E-03 + atom # 163 + Hellmann-Feynman : -0.211696E-01 -0.930804E-01 0.782417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287705E-04 0.286606E-05 0.347233E-03 + Hartree pot. SCF incomplete : 0.413947E-05 -0.798424E-06 -0.853597E-05 + Pulay + GGA : 0.214466E-01 0.928564E-01 -0.784085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.252371E-03 -0.221999E-03 -0.132924E-02 + atom # 164 + Hellmann-Feynman : 0.157140E-01 -0.904279E-02 -0.502516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125501E-04 0.681442E-05 -0.249731E-03 + Hartree pot. SCF incomplete : -0.131622E-04 -0.759429E-05 -0.192449E-05 + Pulay + GGA : -0.151306E-01 0.873135E-02 0.502139E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.557741E-03 -0.312226E-03 -0.628768E-03 + atom # 165 + Hellmann-Feynman : 0.906560E-01 0.690044E-01 0.151671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989250E-05 0.132613E-04 -0.129795E-03 + Hartree pot. SCF incomplete : -0.356966E-05 -0.213619E-05 0.353190E-05 + Pulay + GGA : -0.900989E-01 -0.691489E-01 -0.151875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.563460E-03 -0.133408E-03 -0.330363E-03 + atom # 166 + Hellmann-Feynman : -0.409429E+00 0.252382E-01 -0.145665E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157831E-02 -0.123505E-02 0.445854E-02 + Hartree pot. SCF incomplete : -0.159952E-05 -0.598081E-06 0.319827E-05 + Pulay + GGA : 0.417373E+00 -0.248611E-01 0.146445E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.636463E-02 -0.858523E-03 0.825131E-01 + atom # 167 + Hellmann-Feynman : -0.967692E-01 0.557995E-01 0.365041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111289E-03 0.638521E-04 0.208337E-02 + Hartree pot. SCF incomplete : -0.944427E-07 -0.803332E-06 -0.472203E-05 + Pulay + GGA : 0.962238E-01 -0.554850E-01 -0.369692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.656720E-03 0.377554E-03 -0.257271E-02 + atom # 168 + Hellmann-Feynman : -0.966465E-01 0.242843E-01 -0.211068E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243813E-03 -0.122454E-02 -0.696249E-02 + Hartree pot. SCF incomplete : -0.205468E-06 0.174912E-06 -0.538801E-05 + Pulay + GGA : 0.961080E-01 -0.229275E-01 0.217540E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.294881E-03 0.132433E-03 0.577596E-01 + atom # 169 + Hellmann-Feynman : 0.818310E-01 -0.165739E-01 0.190645E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.296495E-03 -0.258220E-03 0.524239E-02 + Hartree pot. SCF incomplete : 0.392433E-06 0.120887E-06 -0.294875E-05 + Pulay + GGA : -0.780165E-01 0.168771E-01 -0.191654E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.351836E-02 0.450718E-04 -0.485724E-02 + atom # 170 + Hellmann-Feynman : 0.164125E+00 0.406809E-02 0.142101E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357848E-03 -0.809572E-04 -0.277129E-02 + Hartree pot. SCF incomplete : 0.175297E-05 0.283118E-06 0.772436E-05 + Pulay + GGA : -0.158644E+00 -0.331735E-02 -0.142815E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.512465E-02 0.670065E-03 -0.741541E-01 + atom # 171 + Hellmann-Feynman : 0.232402E-02 -0.625196E-01 -0.197824E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964940E-06 0.150813E-04 -0.103111E-03 + Hartree pot. SCF incomplete : -0.193572E-06 0.378256E-06 0.196465E-05 + Pulay + GGA : -0.225864E-02 0.625555E-01 0.197870E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.642290E-04 0.513911E-04 -0.553901E-04 + atom # 172 + Hellmann-Feynman : 0.559713E-01 -0.300635E-02 -0.207179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244799E-04 0.163787E-04 -0.153537E-02 + Hartree pot. SCF incomplete : 0.108655E-07 0.272050E-06 -0.327590E-05 + Pulay + GGA : -0.542330E-01 0.344138E-02 0.176792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.176284E-02 0.451685E-03 -0.319251E-01 + atom # 173 + Hellmann-Feynman : 0.745748E-03 -0.318266E-01 -0.635469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255334E-05 0.226304E-05 0.267613E-05 + Hartree pot. SCF incomplete : 0.852964E-06 -0.802403E-07 -0.157174E-05 + Pulay + GGA : -0.923410E-03 0.304363E-01 0.596215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.174256E-03 -0.138814E-02 -0.392532E-01 + atom # 174 + Hellmann-Feynman : 0.722620E-02 -0.480657E-01 0.436792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637971E-05 0.617780E-05 0.120412E-03 + Hartree pot. SCF incomplete : -0.518194E-05 0.738828E-05 -0.374796E-06 + Pulay + GGA : -0.699116E-02 0.481212E-01 -0.435855E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.223483E-03 0.690492E-04 0.105717E-02 + atom # 175 + Hellmann-Feynman : -0.117589E-01 -0.994859E-02 0.452705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116397E-04 0.116501E-04 0.173242E-03 + Hartree pot. SCF incomplete : 0.788645E-08 -0.291319E-06 0.844974E-06 + Pulay + GGA : 0.119003E-01 0.999761E-02 -0.452419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.129801E-03 0.603796E-04 0.460616E-03 + atom # 176 + Hellmann-Feynman : -0.543139E-01 -0.297412E-01 -0.417374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129881E-05 -0.234260E-05 -0.122857E-03 + Hartree pot. SCF incomplete : -0.206513E-05 0.179984E-06 -0.126128E-04 + Pulay + GGA : 0.544059E-01 0.298619E-01 0.417734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.885622E-04 0.118569E-03 0.225079E-03 + atom # 177 + Hellmann-Feynman : -0.744197E-01 -0.105913E-01 0.756555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254512E-04 -0.119846E-04 0.230516E-03 + Hartree pot. SCF incomplete : -0.203695E-05 0.167701E-05 -0.805569E-06 + Pulay + GGA : 0.744988E-01 0.105541E-01 -0.757040E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.102517E-03 -0.474552E-04 -0.256094E-03 + atom # 178 + Hellmann-Feynman : 0.534803E-01 -0.211952E-01 -0.490266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112134E-04 -0.181871E-05 -0.229999E-03 + Hartree pot. SCF incomplete : 0.178804E-04 0.611120E-06 -0.388569E-06 + Pulay + GGA : -0.531110E-01 0.211872E-01 0.490536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.376019E-03 -0.921633E-05 0.392522E-04 + atom # 179 + Hellmann-Feynman : -0.236509E-01 -0.145620E-01 0.217419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809644E-05 -0.197452E-04 -0.164252E-03 + Hartree pot. SCF incomplete : 0.109719E-04 -0.576953E-05 -0.162911E-04 + Pulay + GGA : 0.237558E-01 0.146244E-01 -0.216523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.123953E-03 0.368618E-04 0.714674E-03 + atom # 180 + Hellmann-Feynman : -0.115331E+00 -0.590001E-01 -0.142272E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154714E-03 -0.158379E-02 0.910072E-02 + Hartree pot. SCF incomplete : -0.130399E-05 -0.677838E-06 0.313042E-05 + Pulay + GGA : 0.116079E+00 0.604145E-01 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.591607E-03 -0.170049E-03 0.874626E-01 + atom # 181 + Hellmann-Feynman : -0.202692E+00 0.994751E-02 0.265390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161593E-04 0.134295E-04 0.184149E-02 + Hartree pot. SCF incomplete : 0.258369E-06 0.211042E-06 -0.694814E-05 + Pulay + GGA : 0.202602E+00 -0.101433E-01 -0.270403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.735705E-04 -0.182162E-03 -0.317936E-02 + atom # 182 + Hellmann-Feynman : 0.253536E-01 -0.123371E-01 -0.189600E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121373E-03 -0.853604E-03 -0.662071E-02 + Hartree pot. SCF incomplete : -0.500132E-06 0.197488E-06 -0.601031E-05 + Pulay + GGA : -0.253494E-01 0.128902E-01 0.196141E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.117661E-03 -0.300358E-03 0.587840E-01 + atom # 183 + Hellmann-Feynman : 0.264519E-01 0.793593E-01 0.190648E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355786E-03 -0.155991E-03 0.524195E-02 + Hartree pot. SCF incomplete : 0.289279E-06 0.286576E-06 -0.296618E-05 + Pulay + GGA : -0.242826E-01 -0.762058E-01 -0.191658E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.181380E-02 0.299786E-02 -0.485808E-02 + atom # 184 + Hellmann-Feynman : 0.828599E-01 0.478933E-01 0.144358E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432066E-03 -0.289800E-03 -0.231203E-02 + Hartree pot. SCF incomplete : 0.162465E-05 0.931696E-06 0.655545E-05 + Pulay + GGA : -0.787980E-01 -0.455464E-01 -0.144974E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.363144E-02 0.205803E-02 -0.639239E-01 + atom # 185 + Hellmann-Feynman : -0.530346E-01 0.332695E-01 -0.197964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117449E-04 -0.716541E-05 -0.103101E-03 + Hartree pot. SCF incomplete : 0.259889E-06 -0.387713E-06 0.199690E-05 + Pulay + GGA : 0.530989E-01 -0.332290E-01 0.198004E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.763236E-04 0.330284E-04 -0.606397E-04 + atom # 186 + Hellmann-Feynman : 0.124628E-01 0.708062E-02 -0.159053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.266305E-04 0.155375E-04 -0.154056E-02 + Hartree pot. SCF incomplete : 0.294469E-06 0.168667E-06 -0.454211E-05 + Pulay + GGA : -0.119407E-01 -0.682507E-02 0.131725E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.549035E-03 0.271256E-03 -0.288738E-01 + atom # 187 + Hellmann-Feynman : -0.306320E-01 -0.177319E-01 -0.646103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672089E-05 -0.252088E-05 0.720080E-05 + Hartree pot. SCF incomplete : 0.217567E-06 0.129078E-06 -0.123751E-05 + Pulay + GGA : 0.297731E-01 0.172206E-01 0.602845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.865394E-03 -0.513698E-03 -0.432526E-01 + atom # 188 + Hellmann-Feynman : -0.379831E-01 0.303758E-01 0.436776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228329E-05 -0.914614E-05 0.120709E-03 + Hartree pot. SCF incomplete : 0.367648E-05 -0.812924E-05 -0.246882E-06 + Pulay + GGA : 0.381503E-01 -0.301930E-01 -0.435844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.173154E-03 0.165528E-03 0.105323E-02 + atom # 189 + Hellmann-Feynman : -0.312828E-01 -0.181172E-01 0.515636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119527E-04 -0.679933E-05 0.196252E-03 + Hartree pot. SCF incomplete : -0.129754E-05 -0.720112E-06 -0.397750E-05 + Pulay + GGA : 0.314340E-01 0.182045E-01 -0.515188E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.137913E-03 0.798439E-04 0.640674E-03 + atom # 190 + Hellmann-Feynman : 0.107412E-01 0.601967E-02 -0.393230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151960E-04 -0.911101E-05 -0.111473E-03 + Hartree pot. SCF incomplete : 0.108927E-05 0.528655E-06 0.105809E-04 + Pulay + GGA : -0.105636E-01 -0.591421E-02 0.393732E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.163509E-03 0.968745E-04 0.400650E-03 + atom # 191 + Hellmann-Feynman : -0.463801E-01 -0.591873E-01 0.756537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171537E-05 0.281625E-04 0.231036E-03 + Hartree pot. SCF incomplete : 0.447830E-06 -0.267830E-05 -0.726411E-06 + Pulay + GGA : 0.463671E-01 0.592832E-01 -0.757027E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : -0.108511E-04 0.121311E-03 -0.259476E-03 + atom # 192 + Hellmann-Feynman : 0.104480E-01 0.592878E-02 -0.508492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.972270E-05 0.462012E-05 -0.227312E-03 + Hartree pot. SCF incomplete : -0.124092E-04 -0.706549E-05 0.258794E-05 + Pulay + GGA : -0.102384E-01 -0.580519E-02 0.508742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.206851E-03 0.121147E-03 0.253107E-04 + atom # 193 + Hellmann-Feynman : -0.351015E-01 -0.203106E-01 0.134727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333077E-05 -0.261196E-05 -0.199438E-03 + Hartree pot. SCF incomplete : -0.584848E-05 -0.333540E-05 0.117204E-04 + Pulay + GGA : 0.350942E-01 0.203110E-01 -0.133786E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.164557E-04 -0.558902E-05 0.753249E-03 + atom # 194 + Hellmann-Feynman : -0.108907E+00 -0.706086E-01 -0.142269E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148447E-02 0.718716E-03 0.909828E-02 + Hartree pot. SCF incomplete : -0.117244E-05 -0.785951E-06 0.307638E-05 + Pulay + GGA : 0.110506E+00 0.706183E-01 0.143052E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.113536E-03 0.727603E-03 0.874191E-01 + atom # 195 + Hellmann-Feynman : -0.155030E+00 -0.897171E-01 0.211366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257524E-03 0.148062E-03 0.173524E-02 + Hartree pot. SCF incomplete : -0.118599E-05 -0.640380E-06 0.671803E-06 + Pulay + GGA : 0.154736E+00 0.895551E-01 -0.216885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : -0.378462E-04 -0.145767E-04 -0.378365E-02 + atom # 196 + Hellmann-Feynman : -0.403680E-01 -0.237608E-01 -0.184118E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116721E-02 -0.652232E-03 -0.747166E-02 + Hartree pot. SCF incomplete : -0.706293E-06 -0.392183E-06 -0.697288E-05 + Pulay + GGA : 0.410578E-01 0.241130E-01 0.190749E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.478152E-03 -0.300447E-03 0.588315E-01 + atom # 197 + Hellmann-Feynman : 0.149042E-02 0.173389E-01 0.191268E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225133E-03 -0.409251E-04 0.534019E-02 + Hartree pot. SCF incomplete : 0.750794E-06 -0.331493E-06 -0.280887E-05 + Pulay + GGA : -0.106072E-02 -0.172492E-01 -0.192140E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.205312E-03 0.484984E-04 -0.337709E-02 + atom # 198 + Hellmann-Feynman : 0.855272E-01 0.140217E+00 0.142096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213486E-03 -0.331245E-03 -0.277128E-02 + Hartree pot. SCF incomplete : 0.109475E-05 0.136276E-05 0.773435E-05 + Pulay + GGA : -0.821372E-01 -0.135845E+00 -0.142810E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.317756E-02 0.404219E-02 -0.741733E-01 + atom # 199 + Hellmann-Feynman : -0.580939E-01 -0.209754E-01 -0.144722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765617E-05 0.481296E-05 -0.812111E-04 + Hartree pot. SCF incomplete : -0.264555E-06 -0.942913E-07 0.188030E-05 + Pulay + GGA : 0.580942E-01 0.209946E-01 0.144682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : -0.764065E-05 0.238311E-04 -0.119938E-03 + atom # 200 + Hellmann-Feynman : 0.253591E-01 0.500867E-01 -0.206981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261946E-04 0.132037E-04 -0.153549E-02 + Hartree pot. SCF incomplete : 0.243794E-06 -0.135545E-06 -0.327709E-05 + Pulay + GGA : -0.240794E-01 -0.488602E-01 0.176597E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.130617E-02 0.123964E-02 -0.319222E-01 + atom # 201 + Hellmann-Feynman : -0.271721E-01 0.165867E-01 -0.635401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216446E-05 0.291222E-05 0.256708E-05 + Hartree pot. SCF incomplete : 0.339780E-06 0.743769E-06 -0.159632E-05 + Pulay + GGA : 0.258899E-01 -0.160642E-01 0.596149E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.127972E-02 0.526224E-03 -0.392508E-01 + atom # 202 + Hellmann-Feynman : -0.286312E-01 0.215135E-01 0.537435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125770E-05 0.190378E-04 0.883185E-04 + Hartree pot. SCF incomplete : 0.104605E-04 0.628840E-05 0.168619E-04 + Pulay + GGA : 0.288194E-01 -0.213808E-01 -0.536756E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.199932E-03 0.158068E-03 0.784478E-03 + atom # 203 + Hellmann-Feynman : -0.145190E-01 -0.514737E-02 0.452636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.377577E-05 -0.155284E-04 0.172910E-03 + Hartree pot. SCF incomplete : -0.208723E-06 0.134444E-06 0.826273E-06 + Pulay + GGA : 0.146268E-01 0.525093E-02 -0.452355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.111393E-03 0.881651E-04 0.454465E-03 + atom # 204 + Hellmann-Feynman : -0.528239E-01 -0.320590E-01 -0.417229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268132E-05 -0.443768E-06 -0.122818E-03 + Hartree pot. SCF incomplete : -0.830024E-06 -0.173937E-05 -0.126365E-04 + Pulay + GGA : 0.529752E-01 0.320907E-01 0.417589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.147762E-03 0.295658E-04 0.224968E-03 + atom # 205 + Hellmann-Feynman : -0.672000E-01 -0.102136E+00 0.593078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118241E-04 0.119369E-05 0.256430E-03 + Hartree pot. SCF incomplete : -0.274467E-05 -0.149624E-05 0.997531E-05 + Pulay + GGA : 0.671670E-01 0.102336E+00 -0.593631E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.475680E-04 0.199257E-03 -0.286658E-03 + atom # 206 + Hellmann-Feynman : 0.836721E-02 0.567751E-01 -0.490300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603324E-05 -0.103306E-04 -0.229826E-03 + Hartree pot. SCF incomplete : 0.107459E-04 0.156499E-04 -0.316183E-06 + Pulay + GGA : -0.820758E-02 -0.564359E-01 0.490574E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.164341E-03 0.344553E-03 0.444193E-04 + atom # 207 + Hellmann-Feynman : -0.244956E-01 -0.130022E-01 0.217442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129202E-04 0.152488E-04 -0.163864E-03 + Hartree pot. SCF incomplete : 0.728674E-06 0.120198E-04 -0.166660E-04 + Pulay + GGA : 0.245806E-01 0.130842E-01 -0.216549E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : 0.727594E-04 0.109229E-03 0.712921E-03 + atom # 208 + Hellmann-Feynman : -0.226806E-01 -0.104602E+00 -0.141858E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508147E-04 -0.368338E-04 0.635461E-02 + Hartree pot. SCF incomplete : -0.437764E-06 -0.134439E-05 0.414473E-05 + Pulay + GGA : 0.220719E-01 0.104319E+00 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.558343E-03 -0.321520E-03 0.887013E-01 + atom # 209 + Hellmann-Feynman : -0.927861E-01 -0.180585E+00 0.265185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183553E-04 0.628525E-05 0.183941E-02 + Hartree pot. SCF incomplete : 0.374325E-06 0.953349E-07 -0.690814E-05 + Pulay + GGA : 0.925530E-01 0.180632E+00 -0.270183E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.214278E-03 0.532852E-04 -0.316543E-02 + atom # 210 + Hellmann-Feynman : 0.215017E-02 0.277679E-01 -0.189579E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818891E-03 0.343116E-03 -0.662742E-02 + Hartree pot. SCF incomplete : -0.996491E-07 -0.540987E-06 -0.600240E-05 + Pulay + GGA : -0.163803E-02 -0.281059E-01 0.196124E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.306850E-03 0.465806E-05 0.588163E-01 + atom # 211 + Hellmann-Feynman : -0.236516E-01 0.138621E-01 0.192537E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109907E-04 -0.126958E-04 0.554304E-02 + Hartree pot. SCF incomplete : -0.175293E-06 0.567823E-06 -0.333646E-05 + Pulay + GGA : 0.227774E-01 -0.133581E-01 -0.193198E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.885355E-03 0.491815E-03 -0.107766E-02 + atom # 212 + Hellmann-Feynman : -0.427771E-01 0.248321E-01 0.142741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200520E-03 -0.156618E-03 -0.301938E-02 + Hartree pot. SCF incomplete : 0.185050E-06 0.106081E-07 0.841974E-05 + Pulay + GGA : 0.412348E-01 -0.239436E-01 -0.143416E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.134152E-02 0.731908E-03 -0.705473E-01 + atom # 213 + Hellmann-Feynman : 0.174232E+00 -0.100662E+00 -0.151701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287899E-04 -0.158786E-04 -0.784236E-04 + Hartree pot. SCF incomplete : -0.201206E-06 0.316108E-06 0.156073E-05 + Pulay + GGA : -0.174139E+00 0.100610E+00 0.151543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.121420E-03 -0.674750E-04 -0.234437E-03 + atom # 214 + Hellmann-Feynman : -0.482558E-01 0.512330E-01 -0.157064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375663E-05 0.417652E-05 -0.154595E-02 + Hartree pot. SCF incomplete : 0.458645E-06 -0.571366E-06 -0.318110E-05 + Pulay + GGA : 0.460262E-01 -0.501093E-01 0.130192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.222536E-02 0.112733E-02 -0.284216E-01 + atom # 215 + Hellmann-Feynman : -0.798533E-02 0.466138E-02 -0.757777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427513E-05 -0.128569E-05 0.197054E-04 + Hartree pot. SCF incomplete : 0.499292E-06 -0.205254E-06 -0.137277E-05 + Pulay + GGA : 0.683424E-02 -0.400586E-02 0.713910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.114631E-02 0.654026E-03 -0.438485E-01 + atom # 216 + Hellmann-Feynman : 0.780935E-01 -0.450162E-01 0.516650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.971498E-05 -0.515743E-05 0.118436E-03 + Hartree pot. SCF incomplete : -0.435603E-05 0.733693E-05 -0.479401E-06 + Pulay + GGA : -0.780560E-01 0.449981E-01 -0.516607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.427834E-04 -0.159813E-04 0.160917E-03 + atom # 217 + Hellmann-Feynman : -0.533243E-02 0.443592E-02 0.463221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153764E-05 0.647281E-05 0.207481E-03 + Hartree pot. SCF incomplete : -0.953659E-07 -0.347651E-06 0.123313E-05 + Pulay + GGA : 0.535083E-02 -0.439025E-02 -0.463100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.167626E-04 0.517957E-04 0.329568E-03 + atom # 218 + Hellmann-Feynman : -0.959029E-01 0.554353E-01 -0.467415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919190E-05 -0.518071E-05 -0.116319E-03 + Hartree pot. SCF incomplete : -0.252928E-05 0.254073E-06 -0.133017E-04 + Pulay + GGA : 0.959176E-01 -0.554338E-01 0.467262E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : 0.213466E-04 -0.342932E-05 -0.281904E-03 + atom # 219 + Hellmann-Feynman : 0.174429E-01 -0.101432E-01 0.657242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143842E-04 -0.667192E-05 0.318475E-03 + Hartree pot. SCF incomplete : -0.200058E-05 0.161284E-05 0.607948E-07 + Pulay + GGA : -0.175415E-01 0.101995E-01 -0.658177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.862050E-04 0.511551E-04 -0.615981E-03 + atom # 220 + Hellmann-Feynman : 0.778636E-01 0.601182E-01 -0.537535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336668E-05 0.150782E-04 -0.262267E-03 + Hartree pot. SCF incomplete : 0.180501E-04 -0.718744E-07 -0.556119E-06 + Pulay + GGA : -0.777465E-01 -0.598339E-01 0.537430E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.131748E-03 0.299343E-03 -0.368119E-03 + atom # 221 + Hellmann-Feynman : -0.316790E-01 0.183609E-01 0.178341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475622E-05 0.149678E-05 -0.149454E-03 + Hartree pot. SCF incomplete : 0.102290E-04 -0.520726E-05 -0.169776E-04 + Pulay + GGA : 0.316560E-01 -0.183275E-01 -0.178082E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.175417E-04 0.296990E-04 0.930245E-04 + atom # 222 + Hellmann-Feynman : 0.109082E-01 -0.653198E-02 -0.143300E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.931573E-04 0.939282E-04 0.552226E-02 + Hartree pot. SCF incomplete : -0.473718E-07 -0.277871E-06 0.443445E-05 + Pulay + GGA : -0.109187E-01 0.650872E-02 0.144134E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.103688E-03 0.703945E-04 0.889418E-01 + atom # 223 + Hellmann-Feynman : -0.369905E-01 -0.929853E-01 0.244519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516251E-04 -0.752630E-04 0.206898E-02 + Hartree pot. SCF incomplete : 0.214601E-06 0.137070E-06 -0.646528E-05 + Pulay + GGA : 0.369979E-01 0.930830E-01 -0.249404E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.440366E-04 0.225931E-04 -0.282227E-02 + atom # 224 + Hellmann-Feynman : 0.415029E-01 -0.241594E-01 -0.174971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.553810E-03 0.330903E-03 -0.662339E-02 + Hartree pot. SCF incomplete : -0.675727E-06 0.372781E-06 -0.668617E-05 + Pulay + GGA : -0.409615E-01 0.238324E-01 0.181499E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : -0.131002E-04 0.435076E-05 0.586553E-01 + atom # 225 + Hellmann-Feynman : 0.215759E-04 -0.272095E-01 0.192542E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150052E-07 -0.317917E-04 0.554339E-02 + Hartree pot. SCF incomplete : 0.405961E-06 -0.426772E-06 -0.333558E-05 + Pulay + GGA : -0.207927E-04 0.261956E-01 -0.193203E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.117411E-05 -0.104610E-02 -0.107024E-02 + atom # 226 + Hellmann-Feynman : -0.211570E+00 -0.122047E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160041E-03 0.510857E-04 -0.353614E-02 + Hartree pot. SCF incomplete : -0.911026E-06 -0.522061E-06 0.842959E-05 + Pulay + GGA : 0.204875E+00 0.118171E+00 -0.142548E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.653581E-02 -0.382503E-02 -0.735535E-01 + atom # 227 + Hellmann-Feynman : -0.370579E-04 0.201258E+00 -0.151769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147039E-07 0.340949E-04 -0.782666E-04 + Hartree pot. SCF incomplete : 0.156979E-06 -0.284359E-06 0.159063E-05 + Pulay + GGA : 0.374754E-04 -0.201146E+00 0.151615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.559810E-06 0.146252E-03 -0.230439E-03 + atom # 228 + Hellmann-Feynman : 0.952479E-05 -0.442319E-04 -0.313006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374823E-08 0.223610E-06 -0.151615E-02 + Hartree pot. SCF incomplete : 0.764934E-07 0.648031E-07 -0.247947E-05 + Pulay + GGA : -0.953745E-05 -0.166816E-05 0.281441E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.675813E-07 -0.456117E-04 -0.330837E-01 + atom # 229 + Hellmann-Feynman : 0.288585E-01 0.166749E-01 -0.721927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722801E-06 0.183014E-05 -0.119109E-04 + Hartree pot. SCF incomplete : 0.964520E-07 0.694868E-07 -0.108284E-05 + Pulay + GGA : -0.291794E-01 -0.168738E-01 0.681885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.320087E-03 -0.196989E-03 -0.400546E-01 + atom # 230 + Hellmann-Feynman : -0.998175E-05 0.901611E-01 0.516798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181159E-07 0.103035E-04 0.117986E-03 + Hartree pot. SCF incomplete : 0.406622E-05 -0.732433E-05 -0.381603E-06 + Pulay + GGA : 0.588154E-05 -0.901017E-01 -0.516753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : -0.521054E-07 0.623672E-04 0.162283E-03 + atom # 231 + Hellmann-Feynman : -0.171023E-05 0.472000E-04 0.503863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202147E-07 0.294937E-06 0.225978E-03 + Hartree pot. SCF incomplete : -0.132469E-05 -0.710663E-06 -0.343594E-05 + Pulay + GGA : 0.329608E-05 -0.393845E-04 -0.503966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : 0.240941E-06 0.739978E-05 0.119409E-03 + atom # 232 + Hellmann-Feynman : 0.101690E+00 0.587607E-01 -0.434141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.728582E-05 -0.441880E-05 -0.112191E-03 + Hartree pot. SCF incomplete : 0.630026E-06 0.317653E-06 0.112263E-04 + Pulay + GGA : -0.101673E+00 -0.587402E-01 0.433722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.106042E-04 0.163604E-04 -0.519303E-03 + atom # 233 + Hellmann-Feynman : -0.197362E-04 0.201019E-01 0.657373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134201E-07 0.181431E-04 0.318337E-03 + Hartree pot. SCF incomplete : 0.453158E-06 -0.264990E-05 0.148794E-06 + Pulay + GGA : 0.197470E-04 -0.202067E-01 -0.658310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.450551E-06 -0.892358E-04 -0.619025E-03 + atom # 234 + Hellmann-Feynman : 0.178232E-04 0.127525E-04 -0.579179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265466E-07 -0.622922E-06 -0.248372E-03 + Hartree pot. SCF incomplete : -0.127339E-04 -0.724583E-05 0.192339E-05 + Pulay + GGA : -0.225578E-05 0.467073E-05 0.578752E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : 0.280693E-05 0.955446E-05 -0.673653E-03 + atom # 235 + Hellmann-Feynman : 0.150536E+00 0.871175E-01 0.190838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149253E-04 0.799220E-05 -0.140267E-03 + Hartree pot. SCF incomplete : -0.659989E-05 -0.373422E-05 0.123493E-04 + Pulay + GGA : -0.150553E+00 -0.871230E-01 -0.191076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : -0.819727E-05 -0.123965E-05 -0.365877E-03 + atom # 236 + Hellmann-Feynman : -0.624345E-04 0.126475E-01 -0.143299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.740806E-06 -0.665509E-04 0.552380E-02 + Hartree pot. SCF incomplete : -0.263269E-06 0.138381E-06 0.444791E-05 + Pulay + GGA : 0.423046E-04 -0.126513E-01 0.144133E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.211340E-04 -0.701968E-04 0.889548E-01 + atom # 237 + Hellmann-Feynman : 0.303716E-04 -0.525834E-04 0.204412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121415E-06 0.185908E-05 0.194071E-02 + Hartree pot. SCF incomplete : -0.147196E-05 -0.743692E-06 0.248343E-07 + Pulay + GGA : -0.285384E-04 0.602091E-04 -0.209494E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.239742E-06 0.874112E-05 -0.314085E-02 + atom # 238 + Hellmann-Feynman : 0.462199E-01 0.264041E-01 -0.186018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111446E-04 0.224831E-04 -0.647400E-02 + Hartree pot. SCF incomplete : -0.355826E-06 -0.197867E-06 -0.792150E-05 + Pulay + GGA : -0.460804E-01 -0.263725E-01 0.192485E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.150262E-03 0.538982E-04 0.581958E-01 + atom # 239 + Hellmann-Feynman : 0.155878E-01 -0.707149E-02 0.191257E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131910E-03 -0.202407E-03 0.534054E-02 + Hartree pot. SCF incomplete : 0.949820E-07 0.817965E-06 -0.278982E-05 + Pulay + GGA : -0.152908E-01 0.739801E-02 -0.192129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.165178E-03 0.124938E-03 -0.337615E-02 + atom # 240 + Hellmann-Feynman : 0.604555E-05 -0.493595E-01 0.142739E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216842E-07 0.190606E-03 -0.301965E-02 + Hartree pot. SCF incomplete : 0.105959E-06 0.143826E-06 0.844381E-05 + Pulay + GGA : -0.604808E-05 0.475713E-01 -0.143415E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.817449E-07 -0.159748E-02 -0.705578E-01 + atom # 241 + Hellmann-Feynman : -0.472082E-01 -0.399360E-01 -0.144711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.377013E-06 -0.781901E-05 -0.815419E-04 + Hartree pot. SCF incomplete : -0.212391E-06 -0.185509E-06 0.191083E-05 + Pulay + GGA : 0.472231E-01 0.399313E-01 0.144680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.143057E-04 -0.127072E-04 -0.110954E-03 + atom # 242 + Hellmann-Feynman : 0.200948E-01 -0.674680E-01 -0.156897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.535187E-05 0.149417E-05 -0.154596E-02 + Hartree pot. SCF incomplete : -0.234725E-06 0.695183E-06 -0.319318E-05 + Pulay + GGA : -0.202057E-01 0.649105E-01 0.130031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.105744E-03 -0.255539E-02 -0.284156E-01 + atom # 243 + Hellmann-Feynman : 0.142766E-04 -0.904779E-02 -0.757744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115280E-07 0.673933E-05 0.198014E-04 + Hartree pot. SCF incomplete : 0.606715E-07 0.523793E-06 -0.137777E-05 + Pulay + GGA : -0.136027E-04 0.771321E-02 0.713876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.723019E-06 -0.132731E-02 -0.438492E-01 + atom # 244 + Hellmann-Feynman : 0.417621E-02 -0.355668E-01 0.537506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171732E-04 -0.956239E-05 0.875648E-04 + Hartree pot. SCF incomplete : 0.106146E-04 0.615770E-05 0.169080E-04 + Pulay + GGA : -0.398593E-02 0.356859E-01 -0.536826E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.218067E-03 0.115694E-03 0.784584E-03 + atom # 245 + Hellmann-Feynman : 0.968532E-03 -0.678035E-02 0.463295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467968E-05 -0.399243E-05 0.207354E-03 + Hartree pot. SCF incomplete : -0.286355E-06 0.989959E-07 0.114721E-05 + Pulay + GGA : -0.924686E-03 0.679379E-02 -0.463170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.482396E-04 0.955407E-05 0.333045E-03 + atom # 246 + Hellmann-Feynman : 0.170558E-04 -0.110698E+00 -0.467455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319779E-07 0.102638E-04 -0.116681E-03 + Hartree pot. SCF incomplete : -0.953633E-06 -0.225909E-05 -0.133342E-04 + Pulay + GGA : -0.181024E-04 0.110731E+00 0.467301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : -0.196818E-05 0.414509E-04 -0.284034E-03 + atom # 247 + Hellmann-Feynman : -0.122199E+00 -0.712859E-02 0.593262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552758E-05 -0.937964E-05 0.256236E-03 + Hartree pot. SCF incomplete : -0.277644E-05 -0.143407E-05 0.997358E-05 + Pulay + GGA : 0.122354E+00 0.704025E-02 -0.593812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : 0.146645E-03 -0.991636E-04 -0.283265E-03 + atom # 248 + Hellmann-Feynman : 0.908113E-01 0.374419E-01 -0.537582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114213E-04 -0.115449E-04 -0.263584E-03 + Hartree pot. SCF incomplete : 0.102074E-04 0.161787E-04 -0.496908E-06 + Pulay + GGA : -0.905193E-01 -0.374606E-01 0.537476E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.313633E-03 -0.139839E-04 -0.370035E-03 + atom # 249 + Hellmann-Feynman : 0.851845E-05 -0.366154E-01 0.178264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275082E-09 -0.573090E-05 -0.150555E-03 + Hartree pot. SCF incomplete : 0.829750E-06 0.112263E-04 -0.173057E-04 + Pulay + GGA : -0.832124E-05 0.366000E-01 -0.178006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.102724E-05 -0.981426E-05 0.894702E-04 + atom # 250 + Hellmann-Feynman : -0.101712E+00 0.326169E-01 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435981E-04 0.120439E-03 0.635308E-02 + Hartree pot. SCF incomplete : -0.138695E-05 0.288974E-06 0.415908E-05 + Pulay + GGA : 0.101146E+00 -0.329790E-01 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.610850E-03 -0.241381E-03 0.887492E-01 + atom # 251 + Hellmann-Feynman : -0.991204E-01 0.145109E-01 0.244549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935198E-04 -0.454111E-05 0.206838E-02 + Hartree pot. SCF incomplete : 0.269115E-06 0.760473E-07 -0.642674E-05 + Pulay + GGA : 0.992063E-01 -0.145251E-01 -0.249438E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.737635E-05 -0.186795E-04 -0.282692E-02 + atom # 252 + Hellmann-Feynman : 0.597248E-04 0.477709E-01 -0.174995E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907893E-06 -0.619722E-03 -0.662091E-02 + Hartree pot. SCF incomplete : -0.192628E-07 -0.802242E-06 -0.664572E-05 + Pulay + GGA : -0.174678E-04 -0.472074E-01 0.181520E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.431457E-04 -0.570237E-04 0.586242E-01 + atom # 253 + Hellmann-Feynman : 0.928597E-06 -0.623656E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133538E-07 -0.175575E-03 0.541604E-02 + Hartree pot. SCF incomplete : -0.138048E-06 -0.346092E-06 -0.236340E-05 + Pulay + GGA : -0.162416E-05 0.601626E-01 -0.200991E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.846959E-06 -0.237889E-02 0.140984E-04 + atom # 254 + Hellmann-Feynman : -0.164085E+00 0.409062E-02 0.142100E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357740E-03 -0.809974E-04 -0.277164E-02 + Hartree pot. SCF incomplete : -0.183684E-05 0.136384E-06 0.758078E-05 + Pulay + GGA : 0.158605E+00 -0.333913E-02 -0.142814E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.512391E-02 0.670629E-03 -0.741539E-01 + atom # 255 + Hellmann-Feynman : -0.226302E-04 -0.600808E-01 -0.181803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265559E-08 -0.413741E-05 -0.915243E-04 + Hartree pot. SCF incomplete : 0.160212E-06 0.691240E-06 0.186577E-05 + Pulay + GGA : 0.227104E-04 0.601360E-01 0.181874E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.237754E-06 0.517814E-04 -0.190510E-04 + atom # 256 + Hellmann-Feynman : -0.140541E-05 0.356456E-01 -0.192783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.729809E-08 0.840074E-06 -0.151724E-02 + Hartree pot. SCF incomplete : -0.477763E-07 0.294002E-06 -0.318832E-05 + Pulay + GGA : 0.983065E-06 -0.331022E-01 0.165037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.462824E-06 0.254459E-02 -0.292664E-01 + atom # 257 + Hellmann-Feynman : -0.726371E-03 -0.318278E-01 -0.635488E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256759E-05 0.226031E-05 0.265547E-05 + Hartree pot. SCF incomplete : -0.536905E-06 0.878340E-07 -0.154468E-05 + Pulay + GGA : 0.901582E-03 0.304363E-01 0.596234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.172106E-03 -0.138910E-02 -0.392524E-01 + atom # 258 + Hellmann-Feynman : 0.562157E-06 -0.617395E-01 0.420175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254154E-08 -0.146270E-04 0.626338E-04 + Hartree pot. SCF incomplete : -0.545785E-06 -0.122993E-04 0.174731E-04 + Pulay + GGA : 0.105804E-05 0.618597E-01 -0.418875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : 0.107187E-05 0.932803E-04 0.138032E-02 + atom # 259 + Hellmann-Feynman : 0.949343E-05 0.265340E-01 0.462134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250918E-07 0.797998E-05 0.206262E-03 + Hartree pot. SCF incomplete : 0.330537E-06 0.449833E-06 0.285872E-05 + Pulay + GGA : -0.860638E-05 -0.263857E-01 -0.461795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.119250E-05 0.156723E-03 0.548602E-03 + atom # 260 + Hellmann-Feynman : 0.543002E-01 -0.297777E-01 -0.417374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130706E-05 -0.236974E-05 -0.122843E-03 + Hartree pot. SCF incomplete : 0.323712E-05 0.193928E-05 -0.124263E-04 + Pulay + GGA : -0.543939E-01 0.298981E-01 0.417733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.891540E-04 0.119921E-03 0.223798E-03 + atom # 261 + Hellmann-Feynman : -0.112855E-04 0.598648E-03 0.572100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462144E-08 -0.917884E-05 0.369187E-03 + Hartree pot. SCF incomplete : 0.868746E-06 0.190292E-05 0.112139E-04 + Pulay + GGA : 0.107997E-04 -0.563231E-03 -0.571783E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.387497E-06 0.281415E-04 0.696952E-03 + atom # 262 + Hellmann-Feynman : 0.294961E-04 -0.508429E-01 -0.464126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207804E-07 -0.222377E-04 -0.294895E-03 + Hartree pot. SCF incomplete : -0.712304E-08 0.766848E-06 -0.126618E-05 + Pulay + GGA : -0.280971E-04 0.510067E-01 0.464947E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.141260E-05 0.142399E-03 0.524976E-03 + atom # 263 + Hellmann-Feynman : 0.236553E-01 -0.145693E-01 0.217436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.806036E-05 -0.197349E-04 -0.164242E-03 + Hartree pot. SCF incomplete : -0.110546E-04 -0.681914E-05 -0.160882E-04 + Pulay + GGA : -0.237585E-01 0.146330E-01 -0.216543E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.122252E-03 0.371499E-04 0.713134E-03 + atom # 264 + Hellmann-Feynman : -0.383882E-04 -0.139963E+00 -0.142408E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280992E-06 -0.244557E-03 0.623204E-02 + Hartree pot. SCF incomplete : 0.278174E-06 0.141449E-06 0.386335E-05 + Pulay + GGA : -0.141782E-04 0.139889E+00 0.143238E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.520072E-04 -0.318330E-03 0.892723E-01 + atom # 265 + Hellmann-Feynman : 0.896932E-05 -0.299760E-01 0.190901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128568E-06 0.439050E-04 0.201020E-02 + Hartree pot. SCF incomplete : -0.197528E-06 0.297116E-06 -0.808654E-05 + Pulay + GGA : -0.911093E-05 0.298248E-01 -0.195304E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : -0.467703E-06 -0.107029E-03 -0.240146E-02 + atom # 266 + Hellmann-Feynman : -0.252257E-01 -0.123462E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123242E-03 -0.853579E-03 -0.662056E-02 + Hartree pot. SCF incomplete : -0.357859E-06 -0.216984E-06 -0.554568E-05 + Pulay + GGA : 0.252995E-01 0.128899E-01 0.196138E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.196693E-03 -0.310065E-03 0.587813E-01 + atom # 267 + Hellmann-Feynman : -0.646677E-02 -0.363910E-02 0.181883E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144339E-03 -0.102134E-03 0.546242E-02 + Hartree pot. SCF incomplete : -0.457616E-06 -0.273855E-06 -0.297381E-05 + Pulay + GGA : 0.752756E-02 0.425166E-02 -0.182844E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.915990E-03 0.510157E-03 -0.415462E-02 + atom # 268 + Hellmann-Feynman : 0.391000E-05 -0.296420E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672271E-07 -0.273362E-03 -0.303705E-02 + Hartree pot. SCF incomplete : -0.295557E-06 0.942643E-06 0.728227E-05 + Pulay + GGA : -0.375920E-05 0.293601E-01 -0.144720E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.211982E-06 -0.554331E-03 -0.654649E-01 + atom # 269 + Hellmann-Feynman : 0.303355E-02 0.175737E-02 -0.156527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256261E-05 0.211463E-05 -0.821419E-04 + Hartree pot. SCF incomplete : 0.650614E-07 0.224618E-07 0.270551E-05 + Pulay + GGA : -0.300803E-02 -0.173906E-02 0.156677E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.281485E-04 0.204396E-04 0.710397E-04 + atom # 270 + Hellmann-Feynman : 0.439056E-01 -0.325739E-01 -0.239346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116178E-04 -0.162349E-04 -0.152518E-02 + Hartree pot. SCF incomplete : -0.659749E-07 -0.194272E-06 -0.327044E-05 + Pulay + GGA : -0.415415E-01 0.315242E-01 0.209126E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.235238E-02 -0.106608E-02 -0.317476E-01 + atom # 271 + Hellmann-Feynman : -0.485857E-06 -0.589356E-01 -0.614399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.442497E-08 0.529369E-05 0.193525E-05 + Hartree pot. SCF incomplete : 0.284389E-07 0.211092E-06 -0.126576E-05 + Pulay + GGA : -0.143591E-05 0.576567E-01 0.575208E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.189775E-05 -0.127338E-02 -0.391895E-01 + atom # 272 + Hellmann-Feynman : -0.797333E-01 -0.459355E-01 0.437977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.645120E-05 -0.413132E-05 0.745747E-04 + Hartree pot. SCF incomplete : 0.572249E-05 0.325452E-05 -0.123025E-04 + Pulay + GGA : 0.797459E-01 0.459498E-01 -0.436485E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : 0.118682E-04 0.133965E-04 0.155359E-02 + atom # 273 + Hellmann-Feynman : 0.132249E-02 -0.415168E-01 0.472475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885749E-05 -0.121543E-04 0.188115E-03 + Hartree pot. SCF incomplete : 0.818902E-06 0.687554E-07 0.576404E-07 + Pulay + GGA : -0.124389E-02 0.416080E-01 -0.471868E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.705613E-04 0.790580E-04 0.795878E-03 + atom # 274 + Hellmann-Feynman : -0.259311E-04 -0.153744E-01 -0.386291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158420E-08 0.107598E-04 -0.126193E-03 + Hartree pot. SCF incomplete : -0.369926E-06 0.280508E-05 -0.299480E-05 + Pulay + GGA : 0.255729E-04 0.155044E-01 0.387030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.726626E-06 0.143531E-03 0.609297E-03 + atom # 275 + Hellmann-Feynman : 0.843519E-02 0.474245E-02 0.619125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426128E-05 0.479658E-05 0.371106E-03 + Hartree pot. SCF incomplete : -0.740122E-06 -0.356651E-06 -0.132622E-04 + Pulay + GGA : -0.851455E-02 -0.479382E-02 -0.618621E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.758347E-04 -0.469363E-04 0.861885E-03 + atom # 276 + Hellmann-Feynman : 0.575731E-02 -0.256453E-01 -0.422460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534892E-05 0.117390E-04 -0.237325E-03 + Hartree pot. SCF incomplete : 0.131474E-04 -0.209365E-04 0.146391E-06 + Pulay + GGA : -0.572644E-02 0.257360E-01 0.423678E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.386783E-04 0.814564E-04 0.980245E-03 + atom # 277 + Hellmann-Feynman : 0.156560E-06 -0.208044E-01 0.142041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109270E-07 0.172081E-04 -0.125809E-03 + Hartree pot. SCF incomplete : -0.472410E-05 0.726770E-05 0.864814E-06 + Pulay + GGA : 0.560624E-05 0.207974E-01 -0.140716E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.104962E-05 0.174972E-04 0.119958E-02 + atom # 278 + Hellmann-Feynman : -0.778854E-01 -0.450690E-01 -0.144117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466393E-03 -0.231104E-03 0.576865E-02 + Hartree pot. SCF incomplete : 0.470695E-06 0.251645E-06 0.381854E-05 + Pulay + GGA : 0.778611E-01 0.451088E-01 0.144953E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.490176E-03 -0.191097E-03 0.894449E-01 + atom # 279 + Hellmann-Feynman : -0.593682E-01 -0.393536E-01 0.244618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376099E-04 0.291090E-04 0.204624E-02 + Hartree pot. SCF incomplete : 0.594833E-06 -0.569350E-06 -0.517196E-05 + Pulay + GGA : 0.592341E-01 0.391536E-01 -0.248466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.171110E-03 -0.171479E-03 -0.180708E-02 + atom # 280 + Hellmann-Feynman : 0.411358E-04 -0.133543E-01 -0.179254E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608775E-06 -0.209487E-03 -0.655687E-02 + Hartree pot. SCF incomplete : -0.333066E-06 0.822457E-07 -0.741405E-05 + Pulay + GGA : -0.796541E-05 0.132619E-01 0.185877E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.334461E-04 -0.301847E-03 0.596661E-01 + atom # 281 + Hellmann-Feynman : -0.541533E-01 0.314660E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135941E-03 0.598666E-04 0.541602E-02 + Hartree pot. SCF incomplete : -0.374759E-06 0.607291E-07 -0.236722E-05 + Pulay + GGA : 0.522442E-01 -0.303692E-01 -0.200991E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.204544E-02 0.115664E-02 0.653380E-05 + atom # 282 + Hellmann-Feynman : -0.256686E-01 0.148394E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201534E-03 0.750346E-04 -0.303660E-02 + Hartree pot. SCF incomplete : 0.696502E-06 -0.727596E-06 0.730001E-05 + Pulay + GGA : 0.254243E-01 -0.147027E-01 -0.144720E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.445194E-03 0.210925E-03 -0.654661E-01 + atom # 283 + Hellmann-Feynman : -0.521570E-01 0.300689E-01 -0.181830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432822E-05 0.341415E-05 -0.912095E-04 + Hartree pot. SCF incomplete : 0.671225E-06 -0.233451E-06 0.186410E-05 + Pulay + GGA : 0.522055E-01 -0.300946E-01 0.181897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.448453E-04 -0.225329E-04 -0.223916E-04 + atom # 284 + Hellmann-Feynman : -0.617156E-02 0.543939E-01 -0.239157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200145E-04 -0.163487E-05 -0.152514E-02 + Hartree pot. SCF incomplete : -0.204013E-06 0.344145E-07 -0.326950E-05 + Pulay + GGA : 0.648244E-02 -0.518820E-01 0.208942E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.290662E-03 0.251029E-02 -0.317439E-01 + atom # 285 + Hellmann-Feynman : -0.510306E-01 0.294869E-01 -0.614347E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352622E-05 -0.689063E-06 0.186440E-05 + Hartree pot. SCF incomplete : 0.213678E-06 -0.889354E-07 -0.128944E-05 + Pulay + GGA : 0.499361E-01 -0.288666E-01 0.575159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.109075E-02 0.619497E-03 -0.391875E-01 + atom # 286 + Hellmann-Feynman : -0.535876E-01 0.310456E-01 0.420262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127235E-04 0.711034E-05 0.627916E-04 + Hartree pot. SCF incomplete : -0.110767E-04 0.602105E-05 0.170561E-04 + Pulay + GGA : 0.536890E-01 -0.310823E-01 -0.418958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.775307E-04 -0.235923E-04 0.138354E-02 + atom # 287 + Hellmann-Feynman : -0.352498E-01 0.220222E-01 0.472399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151192E-04 -0.113342E-05 0.188233E-03 + Hartree pot. SCF incomplete : 0.367781E-06 0.612252E-06 0.321259E-07 + Pulay + GGA : 0.353701E-01 -0.219926E-01 -0.471794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.105493E-03 0.290791E-04 0.793200E-03 + atom # 288 + Hellmann-Feynman : -0.133466E-01 0.769070E-02 -0.386326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964031E-05 -0.559525E-05 -0.126329E-03 + Hartree pot. SCF incomplete : 0.222936E-05 -0.162182E-05 -0.289030E-05 + Pulay + GGA : 0.134542E-01 -0.774309E-02 0.387063E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.119458E-03 -0.596079E-04 0.607024E-03 + atom # 289 + Hellmann-Feynman : 0.590056E-03 -0.360577E-03 0.572075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107914E-04 0.593484E-05 0.367958E-03 + Hartree pot. SCF incomplete : 0.216627E-05 -0.151250E-06 0.111261E-04 + Pulay + GGA : -0.576612E-03 0.367720E-03 -0.571762E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : 0.481898E-05 0.129263E-04 0.692265E-03 + atom # 290 + Hellmann-Feynman : -0.192774E-01 0.178455E-01 -0.422496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773450E-05 -0.119520E-04 -0.237593E-03 + Hartree pot. SCF incomplete : -0.128430E-04 0.211407E-04 0.398421E-06 + Pulay + GGA : 0.193741E-01 -0.178487E-01 0.423709E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.916172E-04 0.599389E-05 0.976102E-03 + atom # 291 + Hellmann-Feynman : -0.181060E-01 0.102982E-01 0.142020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142956E-04 -0.915148E-05 -0.126145E-03 + Hartree pot. SCF incomplete : 0.392094E-05 -0.785956E-05 0.104355E-05 + Pulay + GGA : 0.181027E-01 -0.102760E-01 -0.140703E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : 0.149678E-04 0.522699E-05 0.119241E-02 + atom # 292 + Hellmann-Feynman : -0.121045E+00 0.698516E-01 -0.142409E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246664E-03 0.182731E-03 0.622617E-02 + Hartree pot. SCF incomplete : 0.247261E-06 0.179046E-06 0.386442E-05 + Pulay + GGA : 0.120930E+00 -0.698139E-01 0.143239E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.362279E-03 0.220564E-03 0.892341E-01 + atom # 293 + Hellmann-Feynman : -0.634277E-01 -0.320108E-01 0.244589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215078E-05 -0.434734E-04 0.204555E-02 + Hartree pot. SCF incomplete : -0.255714E-06 0.715651E-06 -0.518282E-05 + Pulay + GGA : 0.631798E-01 0.319999E-01 -0.248425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.245997E-03 -0.535766E-04 -0.179580E-02 + atom # 294 + Hellmann-Feynman : -0.111846E-01 0.618096E-02 -0.179249E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197266E-03 0.131055E-03 -0.655638E-02 + Hartree pot. SCF incomplete : -0.824928E-07 -0.343806E-06 -0.738119E-05 + Pulay + GGA : 0.111559E-01 -0.619064E-02 0.185875E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.226019E-03 0.121033E-03 0.596905E-01 + atom # 295 + Hellmann-Feynman : -0.140812E-01 -0.970674E-02 0.191287E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933469E-04 0.186776E-03 0.533984E-02 + Hartree pot. SCF incomplete : 0.575036E-06 -0.178813E-06 -0.252368E-05 + Pulay + GGA : 0.142155E-01 0.928503E-02 -0.192158E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.415137E-04 -0.235112E-03 -0.336346E-02 + atom # 296 + Hellmann-Feynman : -0.784657E-01 -0.143959E+00 0.142099E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144332E-03 0.288744E-03 -0.277195E-02 + Hartree pot. SCF incomplete : -0.798859E-06 -0.164079E-05 0.756650E-05 + Pulay + GGA : 0.763794E-01 0.138833E+00 -0.142813E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.194274E-02 -0.483876E-02 -0.741561E-01 + atom # 297 + Hellmann-Feynman : -0.109065E-01 0.607647E-01 -0.144589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.759938E-05 0.548267E-05 -0.812635E-04 + Hartree pot. SCF incomplete : 0.132832E-06 0.102094E-05 0.202993E-05 + Pulay + GGA : 0.108955E-01 -0.607723E-01 0.144551E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : -0.184172E-04 -0.110973E-05 -0.117488E-03 + atom # 298 + Hellmann-Feynman : 0.309202E-01 -0.178275E-01 -0.192805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438377E-06 -0.871036E-07 -0.151742E-02 + Hartree pot. SCF incomplete : 0.267225E-06 -0.177566E-06 -0.321331E-05 + Pulay + GGA : -0.286803E-01 0.164871E-01 0.165055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224066E-02 -0.134065E-02 -0.292706E-01 + atom # 299 + Hellmann-Feynman : -0.278836E-01 0.153582E-01 -0.635594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.385000E-06 -0.123739E-05 0.255901E-05 + Hartree pot. SCF incomplete : -0.187721E-06 -0.508111E-06 -0.156327E-05 + Pulay + GGA : 0.267772E-01 -0.145242E-01 0.596339E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.110695E-02 0.832268E-03 -0.392537E-01 + atom # 300 + Hellmann-Feynman : -0.328667E-01 0.141117E-01 0.537472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159676E-04 -0.103919E-04 0.883883E-04 + Hartree pot. SCF incomplete : -0.601504E-06 -0.120796E-04 0.176090E-04 + Pulay + GGA : 0.328676E-01 -0.143197E-01 -0.536789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.157190E-04 -0.230391E-03 0.789165E-03 + atom # 301 + Hellmann-Feynman : 0.230648E-01 -0.132287E-01 0.462023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679594E-05 -0.349311E-05 0.205789E-03 + Hartree pot. SCF incomplete : 0.582268E-06 0.468716E-07 0.288793E-05 + Pulay + GGA : -0.229392E-01 0.131643E-01 -0.461687E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.133041E-03 -0.677702E-04 0.544465E-03 + atom # 302 + Hellmann-Feynman : 0.136494E-02 0.618344E-01 -0.417321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118385E-05 0.251161E-05 -0.122140E-03 + Hartree pot. SCF incomplete : 0.338267E-05 0.164560E-05 -0.123866E-04 + Pulay + GGA : -0.131149E-02 -0.619636E-01 0.417687E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.556469E-04 -0.125100E-03 0.231438E-03 + atom # 303 + Hellmann-Feynman : 0.549086E-01 0.109187E+00 0.593229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725188E-05 0.938707E-05 0.256312E-03 + Hartree pot. SCF incomplete : 0.771535E-06 0.127361E-05 0.102515E-04 + Pulay + GGA : -0.550667E-01 -0.109231E+00 -0.593780E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : -0.164579E-03 -0.334296E-04 -0.284746E-03 + atom # 304 + Hellmann-Feynman : -0.439651E-01 0.255419E-01 -0.464217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184486E-04 0.977188E-05 -0.294878E-03 + Hartree pot. SCF incomplete : 0.592027E-06 -0.208728E-06 -0.112455E-05 + Pulay + GGA : 0.440995E-01 -0.255946E-01 0.465038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.116527E-03 -0.431427E-04 0.525036E-03 + atom # 305 + Hellmann-Feynman : -0.928220E-03 0.277374E-01 0.217478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207764E-04 0.188084E-05 -0.164029E-03 + Hartree pot. SCF incomplete : -0.112126E-04 -0.639323E-05 -0.160359E-04 + Pulay + GGA : 0.918324E-03 -0.278162E-01 -0.216586E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.418845E-04 -0.832744E-04 0.712200E-03 + atom # 306 + Hellmann-Feynman : 0.790841E-01 0.717039E-01 -0.141856E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.868670E-04 0.309076E-04 0.633900E-02 + Hartree pot. SCF incomplete : 0.138701E-05 0.553295E-06 0.383444E-05 + Pulay + GGA : -0.791678E-01 -0.710772E-01 0.142679E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.454922E-05 0.658150E-03 0.887083E-01 + atom # 307 + Hellmann-Feynman : -0.259326E-01 0.148702E-01 0.190752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345473E-04 -0.211084E-04 0.200881E-02 + Hartree pot. SCF incomplete : 0.114501E-06 -0.272394E-06 -0.809376E-05 + Pulay + GGA : 0.257836E-01 -0.147578E-01 -0.195143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.114368E-03 0.909367E-04 -0.239091E-02 + atom # 308 + Hellmann-Feynman : -0.231217E-01 -0.160242E-01 -0.189580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.689382E-03 0.558148E-03 -0.662260E-02 + Hartree pot. SCF incomplete : -0.383971E-06 -0.221564E-06 -0.551571E-05 + Pulay + GGA : 0.236503E-01 0.157459E-01 0.196124E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.161106E-03 0.279614E-03 0.588113E-01 + atom # 309 + Hellmann-Feynman : -0.158462E+00 -0.912965E-01 0.187052E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248856E-03 0.124584E-03 0.539448E-02 + Hartree pot. SCF incomplete : -0.500372E-06 -0.302060E-06 -0.255081E-05 + Pulay + GGA : 0.153013E+00 0.881518E-01 -0.188054E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.520081E-02 -0.302040E-02 -0.462460E-02 + atom # 310 + Hellmann-Feynman : -0.102557E+00 -0.879745E-01 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606746E-03 0.356892E-03 -0.200964E-02 + Hartree pot. SCF incomplete : -0.188823E-05 -0.136676E-05 0.525128E-05 + Pulay + GGA : 0.989744E-01 0.838101E-01 -0.144291E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.297722E-02 -0.380891E-02 -0.679143E-01 + atom # 311 + Hellmann-Feynman : -0.161307E-01 -0.934300E-02 -0.153846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141480E-04 0.921935E-05 -0.876162E-04 + Hartree pot. SCF incomplete : 0.184173E-06 0.101459E-06 0.225587E-05 + Pulay + GGA : 0.160783E-01 0.931608E-02 0.153729E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.380905E-04 -0.176003E-04 -0.202463E-03 + atom # 312 + Hellmann-Feynman : -0.685292E-01 0.162878E-01 -0.157118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160952E-05 -0.502383E-05 -0.154595E-02 + Hartree pot. SCF incomplete : 0.575055E-06 -0.296058E-06 -0.327781E-05 + Pulay + GGA : 0.663987E-01 -0.149782E-01 0.130244E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.213154E-02 0.130426E-02 -0.284231E-01 + atom # 313 + Hellmann-Feynman : -0.535788E-01 -0.353425E-01 -0.667533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249269E-05 0.139823E-05 0.578875E-05 + Hartree pot. SCF incomplete : -0.324389E-06 -0.341824E-06 -0.681583E-06 + Pulay + GGA : 0.517887E-01 0.358048E-01 0.625234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.178798E-02 0.463407E-03 -0.422939E-01 + atom # 314 + Hellmann-Feynman : -0.646215E-01 -0.372040E-01 0.566934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921129E-05 0.513834E-05 0.988386E-04 + Hartree pot. SCF incomplete : 0.671795E-05 0.386666E-05 -0.126768E-04 + Pulay + GGA : 0.643098E-01 0.370336E-01 -0.566661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.295752E-03 -0.161331E-03 0.360016E-03 + atom # 315 + Hellmann-Feynman : -0.648886E-02 0.263259E-02 0.463291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.617195E-05 -0.134655E-05 0.207452E-03 + Hartree pot. SCF incomplete : 0.531960E-06 -0.494629E-06 0.589897E-06 + Pulay + GGA : 0.646538E-02 -0.266382E-02 -0.463168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.291209E-04 -0.330657E-04 0.331053E-03 + atom # 316 + Hellmann-Feynman : -0.375384E-02 -0.602135E-01 -0.454021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482670E-05 -0.173968E-05 -0.122126E-03 + Hartree pot. SCF incomplete : -0.825344E-06 0.269410E-05 -0.318589E-05 + Pulay + GGA : 0.360987E-02 0.600137E-01 0.453967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.139966E-03 -0.198768E-03 -0.179272E-03 + atom # 317 + Hellmann-Feynman : 0.987955E-01 0.570619E-01 0.700784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.459579E-04 0.262088E-04 0.325669E-03 + Hartree pot. SCF incomplete : -0.540724E-06 -0.277172E-06 -0.134704E-04 + Pulay + GGA : -0.988586E-01 -0.570955E-01 -0.701460E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : -0.176561E-04 -0.765317E-05 -0.363789E-03 + atom # 318 + Hellmann-Feynman : -0.130575E-01 -0.972506E-01 -0.537601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147317E-04 -0.484086E-05 -0.263182E-03 + Hartree pot. SCF incomplete : 0.134058E-04 -0.205383E-04 -0.429870E-07 + Pulay + GGA : 0.128832E-01 0.970273E-01 0.537499E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.175667E-03 -0.248748E-03 -0.364590E-03 + atom # 319 + Hellmann-Feynman : 0.144817E-01 -0.112759E+00 0.151707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770879E-05 -0.161031E-04 -0.129024E-03 + Hartree pot. SCF incomplete : -0.469002E-05 0.755011E-05 0.559265E-06 + Pulay + GGA : -0.148809E-01 0.112362E+00 -0.151898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.396107E-03 -0.406016E-03 -0.319407E-03 + atom # 320 + Hellmann-Feynman : 0.318383E-01 0.183281E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357853E-04 0.593077E-04 0.667821E-02 + Hartree pot. SCF incomplete : 0.186490E-05 0.108117E-05 0.319880E-05 + Pulay + GGA : -0.313044E-01 -0.180151E-01 0.142097E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.571537E-03 0.373457E-03 0.882350E-01 + atom # 321 + Hellmann-Feynman : 0.619948E-01 0.784807E-01 0.244565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407211E-04 0.836575E-04 0.206845E-02 + Hartree pot. SCF incomplete : 0.140284E-06 -0.721669E-06 -0.518781E-05 + Pulay + GGA : -0.620550E-01 -0.785246E-01 -0.249455E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : -0.193861E-04 0.390876E-04 -0.282663E-02 + atom # 322 + Hellmann-Feynman : 0.694363E-01 0.712706E-01 -0.211082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119552E-02 0.434726E-03 -0.697959E-02 + Hartree pot. SCF incomplete : -0.281375E-06 0.161717E-06 -0.513595E-05 + Pulay + GGA : -0.679119E-01 -0.714869E-01 0.217560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.328553E-03 0.218569E-03 0.577898E-01 + atom # 323 + Hellmann-Feynman : -0.155753E-01 -0.707821E-02 0.191258E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131843E-03 -0.202380E-03 0.534051E-02 + Hartree pot. SCF incomplete : 0.120622E-06 0.596856E-06 -0.254991E-05 + Pulay + GGA : 0.152777E-01 0.740464E-02 -0.192129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.165676E-03 0.124643E-03 -0.337539E-02 + atom # 324 + Hellmann-Feynman : -0.127693E+00 -0.446294E-01 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648095E-03 0.285272E-03 -0.201083E-02 + Hartree pot. SCF incomplete : -0.211512E-05 -0.954224E-06 0.526500E-05 + Pulay + GGA : 0.122300E+00 0.436001E-01 -0.144290E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.474712E-02 -0.744982E-03 -0.679138E-01 + atom # 325 + Hellmann-Feynman : 0.471980E-01 -0.399283E-01 -0.144704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403481E-06 -0.781961E-05 -0.815369E-04 + Hartree pot. SCF incomplete : 0.903614E-06 -0.391995E-06 0.203271E-05 + Pulay + GGA : -0.472150E-01 0.399244E-01 0.144672E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.157071E-04 -0.121290E-04 -0.110948E-03 + atom # 326 + Hellmann-Feynman : -0.200745E-01 -0.674660E-01 -0.156917E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534922E-05 0.149201E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.138531E-07 0.633350E-06 -0.325134E-05 + Pulay + GGA : 0.201860E-01 0.649083E-01 0.130051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.106124E-03 -0.255555E-02 -0.284157E-01 + atom # 327 + Hellmann-Feynman : -0.576019E-01 -0.286848E-01 -0.667376E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111594E-05 0.372749E-05 0.588769E-05 + Hartree pot. SCF incomplete : -0.450848E-06 -0.103854E-06 -0.688577E-06 + Pulay + GGA : 0.571133E-01 0.268875E-01 0.625085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.487868E-03 -0.179366E-02 -0.422855E-01 + atom # 328 + Hellmann-Feynman : -0.417206E-02 -0.355813E-01 0.537510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171759E-04 -0.955886E-05 0.875181E-04 + Hartree pot. SCF incomplete : -0.109820E-04 0.580333E-05 0.171911E-04 + Pulay + GGA : 0.398176E-02 0.357010E-01 -0.536828E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.218461E-03 0.115926E-03 0.786348E-03 + atom # 329 + Hellmann-Feynman : -0.943630E-03 -0.676751E-02 0.463307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.464616E-05 -0.397046E-05 0.207392E-03 + Hartree pot. SCF incomplete : -0.276457E-06 0.680850E-06 0.558228E-06 + Pulay + GGA : 0.897298E-03 0.677928E-02 -0.463185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.512554E-04 0.847460E-05 0.330161E-03 + atom # 330 + Hellmann-Feynman : -0.541502E-01 0.269498E-01 -0.454044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104310E-05 0.503240E-05 -0.122116E-03 + Hartree pot. SCF incomplete : 0.189297E-05 -0.194982E-05 -0.306443E-05 + Pulay + GGA : 0.538965E-01 -0.269580E-01 0.453986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.250712E-03 -0.511335E-05 -0.183612E-03 + atom # 331 + Hellmann-Feynman : 0.122175E+00 -0.713262E-02 0.593287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.555425E-05 -0.934651E-05 0.256294E-03 + Hartree pot. SCF incomplete : 0.159865E-05 0.372804E-07 0.101602E-04 + Pulay + GGA : -0.122329E+00 0.704310E-02 -0.593837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : -0.146286E-03 -0.988284E-04 -0.283773E-03 + atom # 332 + Hellmann-Feynman : -0.907733E-01 0.374558E-01 -0.537589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114206E-04 -0.115184E-04 -0.263580E-03 + Hartree pot. SCF incomplete : -0.123114E-04 0.210113E-04 0.209421E-06 + Pulay + GGA : 0.904876E-01 -0.374811E-01 0.537481E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.309401E-03 -0.158130E-04 -0.371034E-03 + atom # 333 + Hellmann-Feynman : -0.906459E-01 0.690166E-01 0.151658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.991958E-05 0.132910E-04 -0.129876E-03 + Hartree pot. SCF incomplete : 0.416427E-05 -0.798204E-05 0.683611E-06 + Pulay + GGA : 0.900898E-01 -0.691555E-01 -0.151857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.561799E-03 -0.133613E-03 -0.327925E-03 + atom # 334 + Hellmann-Feynman : 0.101570E+00 0.326356E-01 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428618E-04 0.120652E-03 0.635319E-02 + Hartree pot. SCF incomplete : 0.111796E-05 0.895523E-06 0.388498E-05 + Pulay + GGA : -0.101068E+00 -0.330137E-01 0.142681E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.546364E-03 -0.256513E-03 0.887400E-01 + atom # 335 + Hellmann-Feynman : 0.991254E-01 0.144815E-01 0.244527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.932123E-04 -0.457524E-05 0.206842E-02 + Hartree pot. SCF incomplete : -0.619788E-06 0.423262E-06 -0.519681E-05 + Pulay + GGA : -0.992095E-01 -0.144944E-01 -0.249416E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.844995E-05 -0.171116E-04 -0.282596E-02 + atom # 336 + Hellmann-Feynman : 0.966910E-01 0.242387E-01 -0.211073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241979E-03 -0.122407E-02 -0.696251E-02 + Hartree pot. SCF incomplete : 0.267662E-07 -0.285361E-06 -0.512208E-05 + Pulay + GGA : -0.960730E-01 -0.228845E-01 0.217547E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.376061E-03 0.129843E-03 0.577686E-01 + atom # 337 + Hellmann-Feynman : -0.818113E-01 -0.165784E-01 0.190647E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296437E-03 -0.258229E-03 0.524239E-02 + Hartree pot. SCF incomplete : -0.850646E-06 -0.607181E-06 -0.247044E-05 + Pulay + GGA : 0.779974E-01 0.168819E-01 -0.191656E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.351824E-02 0.447314E-04 -0.485660E-02 + atom # 338 + Hellmann-Feynman : -0.149487E+00 -0.208826E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706459E-03 -0.208484E-03 -0.123427E-02 + Hartree pot. SCF incomplete : -0.196617E-05 0.668204E-06 0.397542E-05 + Pulay + GGA : 0.142601E+00 0.204369E-01 -0.145038E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.618154E-02 -0.653536E-03 -0.631793E-01 + atom # 339 + Hellmann-Feynman : -0.234406E-02 -0.625342E-01 -0.197833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.984833E-06 0.150735E-04 -0.103117E-03 + Hartree pot. SCF incomplete : 0.830999E-06 0.393558E-06 0.204926E-05 + Pulay + GGA : 0.227786E-02 0.625705E-01 0.197880E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.643856E-04 0.517792E-04 -0.545174E-04 + atom # 340 + Hellmann-Feynman : -0.559281E-01 -0.299373E-02 -0.207182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244887E-04 0.163737E-04 -0.153536E-02 + Hartree pot. SCF incomplete : -0.359627E-07 0.737407E-06 -0.292906E-05 + Pulay + GGA : 0.541903E-01 0.342856E-02 0.176795E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.176234E-02 0.451946E-03 -0.319248E-01 + atom # 341 + Hellmann-Feynman : -0.538005E-01 -0.122610E-01 -0.646412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268546E-04 0.133436E-04 0.847715E-06 + Hartree pot. SCF incomplete : -0.615138E-06 0.478216E-06 -0.848418E-06 + Pulay + GGA : 0.522321E-01 0.114260E-01 0.604698E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.159597E-02 -0.821196E-03 -0.417141E-01 + atom # 342 + Hellmann-Feynman : -0.721370E-02 -0.480610E-01 0.436795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638389E-05 0.620235E-05 0.120412E-03 + Hartree pot. SCF incomplete : 0.403257E-05 0.222046E-05 -0.346187E-05 + Pulay + GGA : 0.697973E-02 0.481215E-01 -0.435854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.223554E-03 0.689493E-04 0.105812E-02 + atom # 343 + Hellmann-Feynman : 0.118000E-01 -0.995863E-02 0.452719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116711E-04 0.115788E-04 0.173260E-03 + Hartree pot. SCF incomplete : 0.254484E-06 0.791390E-06 0.633468E-06 + Pulay + GGA : -0.119433E-01 0.100103E-01 -0.452434E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.131374E-03 0.640196E-04 0.458669E-03 + atom # 344 + Hellmann-Feynman : 0.166565E-01 -0.644651E-01 -0.486294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747878E-05 0.111293E-04 -0.123192E-03 + Hartree pot. SCF incomplete : -0.381789E-05 0.103226E-05 0.589547E-05 + Pulay + GGA : -0.169009E-01 0.644849E-01 0.486288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.240808E-03 0.319388E-04 -0.123511E-03 + atom # 345 + Hellmann-Feynman : 0.744193E-01 -0.105838E-01 0.756538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254032E-04 -0.119670E-04 0.230603E-03 + Hartree pot. SCF incomplete : 0.232552E-05 0.151528E-05 -0.113293E-05 + Pulay + GGA : -0.744994E-01 0.105454E-01 -0.757024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.103222E-03 -0.488558E-04 -0.256297E-03 + atom # 346 + Hellmann-Feynman : -0.534904E-01 -0.212096E-01 -0.490288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112181E-04 -0.180676E-05 -0.230007E-03 + Hartree pot. SCF incomplete : -0.175824E-04 -0.522566E-06 -0.127290E-06 + Pulay + GGA : 0.531217E-01 0.212025E-01 0.490556E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.375100E-03 -0.946295E-05 0.381026E-04 + atom # 347 + Hellmann-Feynman : 0.401047E-02 -0.284117E-01 0.181872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120156E-04 -0.254333E-05 -0.173286E-03 + Hartree pot. SCF incomplete : 0.117988E-04 0.547662E-05 0.604791E-05 + Pulay + GGA : -0.428939E-02 0.283753E-01 -0.182358E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.279136E-03 -0.335403E-04 -0.653688E-03 + atom # 348 + Hellmann-Feynman : 0.115019E+00 -0.590187E-01 -0.142272E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152735E-03 -0.158325E-02 0.910082E-02 + Hartree pot. SCF incomplete : 0.114682E-05 -0.337898E-07 0.405654E-05 + Pulay + GGA : -0.115843E+00 0.604156E-01 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.670095E-03 -0.186391E-03 0.874862E-01 + atom # 349 + Hellmann-Feynman : 0.202757E+00 0.993334E-02 0.265448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163539E-04 0.135766E-04 0.184169E-02 + Hartree pot. SCF incomplete : -0.411995E-06 0.528297E-07 -0.704964E-05 + Pulay + GGA : -0.202669E+00 -0.101326E-01 -0.270459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.716034E-04 -0.185634E-03 -0.317592E-02 + atom # 350 + Hellmann-Feynman : 0.245239E+00 -0.277338E-01 -0.198502E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.624141E-03 -0.181281E-02 -0.844204E-02 + Hartree pot. SCF incomplete : -0.741898E-07 -0.442428E-06 -0.420775E-05 + Pulay + GGA : -0.246393E+00 0.297767E-01 0.204863E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.529789E-03 0.229724E-03 0.551607E-01 + atom # 351 + Hellmann-Feynman : 0.648157E-02 -0.363760E-02 0.181884E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144271E-03 -0.102112E-03 0.546247E-02 + Hartree pot. SCF incomplete : -0.497594E-06 -0.539530E-06 -0.283631E-05 + Pulay + GGA : -0.754132E-02 0.425101E-02 -0.182845E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.915975E-03 0.510757E-03 -0.415377E-02 + atom # 352 + Hellmann-Feynman : -0.828390E-01 0.478551E-01 0.144357E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432082E-03 -0.289779E-03 -0.231223E-02 + Hartree pot. SCF incomplete : -0.148147E-05 0.739894E-06 0.595995E-05 + Pulay + GGA : 0.787766E-01 -0.455085E-01 -0.144973E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.363181E-02 0.205756E-02 -0.639248E-01 + atom # 353 + Hellmann-Feynman : -0.305219E-02 0.175385E-02 -0.156510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255906E-05 0.212318E-05 -0.821490E-04 + Hartree pot. SCF incomplete : 0.661716E-06 0.367936E-06 0.284606E-05 + Pulay + GGA : 0.302624E-02 -0.173658E-02 0.156661E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.278499E-04 0.197612E-04 0.725618E-04 + atom # 354 + Hellmann-Feynman : -0.438783E-01 -0.325822E-01 -0.239363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116177E-04 -0.162374E-04 -0.152518E-02 + Hartree pot. SCF incomplete : 0.122219E-06 -0.279469E-06 -0.288607E-05 + Pulay + GGA : 0.415130E-01 0.315320E-01 0.209143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.235360E-02 -0.106671E-02 -0.317485E-01 + atom # 355 + Hellmann-Feynman : 0.306394E-01 -0.177624E-01 -0.646117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670230E-05 -0.252008E-05 0.716465E-05 + Hartree pot. SCF incomplete : 0.175679E-06 0.599521E-08 -0.923436E-06 + Pulay + GGA : -0.297840E-01 0.172498E-01 0.602860E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.862290E-03 -0.515154E-03 -0.432514E-01 + atom # 356 + Hellmann-Feynman : 0.797268E-01 -0.459594E-01 0.437971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646825E-05 -0.414270E-05 0.746031E-04 + Hartree pot. SCF incomplete : 0.187194E-05 0.125608E-04 -0.464733E-05 + Pulay + GGA : -0.797487E-01 0.459637E-01 -0.436489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : -0.135310E-04 0.128015E-04 0.155144E-02 + atom # 357 + Hellmann-Feynman : -0.129912E-02 -0.415221E-01 0.472476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.884217E-05 -0.121128E-04 0.188124E-03 + Hartree pot. SCF incomplete : 0.208317E-06 0.398917E-06 0.542653E-06 + Pulay + GGA : 0.121976E-02 0.416120E-01 -0.471868E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.703154E-04 0.781347E-04 0.796513E-03 + atom # 358 + Hellmann-Feynman : -0.107756E-01 0.602667E-02 -0.393200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152052E-04 -0.910785E-05 -0.111453E-03 + Hartree pot. SCF incomplete : -0.133134E-05 -0.363162E-05 0.613585E-05 + Pulay + GGA : 0.105978E-01 -0.591648E-02 0.393706E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.163958E-03 0.974551E-04 0.401495E-03 + atom # 359 + Hellmann-Feynman : -0.843476E-02 0.475430E-02 0.619070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423073E-05 0.476728E-05 0.371092E-03 + Hartree pot. SCF incomplete : -0.568274E-06 -0.456650E-05 -0.735026E-05 + Pulay + GGA : 0.851394E-02 -0.480110E-02 -0.618575E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.743781E-04 -0.466052E-04 0.859110E-03 + atom # 360 + Hellmann-Feynman : -0.573819E-02 -0.256746E-01 -0.422472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538394E-05 0.117423E-04 -0.237330E-03 + Hartree pot. SCF incomplete : -0.107514E-04 -0.157025E-04 -0.433876E-06 + Pulay + GGA : 0.570520E-02 0.257591E-01 0.423689E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.383553E-04 0.805628E-04 0.978848E-03 + atom # 361 + Hellmann-Feynman : 0.350670E-01 -0.203251E-01 0.134770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334335E-05 -0.262848E-05 -0.199387E-03 + Hartree pot. SCF incomplete : 0.102679E-04 0.787207E-05 0.628707E-05 + Pulay + GGA : -0.350642E-01 0.203132E-01 -0.133825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.164819E-04 -0.668154E-05 0.752424E-03 + atom # 362 + Hellmann-Feynman : 0.776740E-01 -0.450803E-01 -0.144117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466288E-03 -0.230989E-03 0.576873E-02 + Hartree pot. SCF incomplete : 0.199464E-06 -0.183187E-06 0.468943E-05 + Pulay + GGA : -0.777734E-01 0.451163E-01 0.144953E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.367083E-03 -0.195198E-03 0.894606E-01 + atom # 363 + Hellmann-Feynman : 0.593595E-01 -0.393337E-01 0.244634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373358E-04 0.290902E-04 0.204623E-02 + Hartree pot. SCF incomplete : -0.696613E-06 0.672493E-07 -0.645939E-05 + Pulay + GGA : -0.592303E-01 0.391314E-01 -0.248484E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.165856E-03 -0.173178E-03 -0.181083E-02 + atom # 364 + Hellmann-Feynman : 0.404954E-01 -0.237164E-01 -0.184110E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116803E-02 -0.652149E-03 -0.747182E-02 + Hartree pot. SCF incomplete : 0.553662E-07 0.174465E-06 -0.666760E-05 + Pulay + GGA : -0.411129E-01 0.240626E-01 0.190739E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.550587E-03 -0.305796E-03 0.588112E-01 + atom # 365 + Hellmann-Feynman : 0.916548E-05 0.768868E-02 0.181875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154074E-07 0.147931E-03 0.546277E-02 + Hartree pot. SCF incomplete : -0.712685E-06 -0.145803E-06 -0.282203E-05 + Pulay + GGA : -0.787233E-05 -0.891710E-02 -0.182837E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : 0.565058E-06 -0.108064E-02 -0.415956E-02 + atom # 366 + Hellmann-Feynman : 0.256485E-01 0.148227E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201465E-03 0.750717E-04 -0.303653E-02 + Hartree pot. SCF incomplete : -0.120772E-05 -0.679033E-06 0.653050E-05 + Pulay + GGA : -0.254048E-01 -0.146864E-01 -0.144720E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.443980E-03 0.210635E-03 -0.654664E-01 + atom # 367 + Hellmann-Feynman : -0.128328E-04 -0.360239E-02 -0.156338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710897E-08 -0.218232E-05 -0.821692E-04 + Hartree pot. SCF incomplete : 0.683820E-06 0.390493E-06 0.284758E-05 + Pulay + GGA : 0.121446E-04 0.357553E-02 0.156489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : 0.276055E-08 -0.286610E-04 0.717991E-04 + atom # 368 + Hellmann-Feynman : 0.104791E-04 0.840368E-04 -0.227582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560288E-08 0.263314E-06 -0.151175E-02 + Hartree pot. SCF incomplete : -0.133169E-06 -0.704035E-07 -0.247619E-05 + Pulay + GGA : -0.114106E-04 -0.125464E-03 0.200548E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.107033E-05 -0.412348E-04 -0.285483E-01 + atom # 369 + Hellmann-Feynman : 0.510040E-01 0.294716E-01 -0.614367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353195E-05 -0.687189E-06 0.187704E-05 + Hartree pot. SCF incomplete : -0.442100E-07 -0.423757E-07 -0.591052E-06 + Pulay + GGA : -0.499151E-01 -0.288524E-01 0.575177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.108527E-02 0.618439E-03 -0.391892E-01 + atom # 370 + Hellmann-Feynman : -0.246369E-04 0.920745E-01 0.438021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641665E-08 0.751588E-05 0.751459E-04 + Hartree pot. SCF incomplete : 0.117843E-04 -0.480633E-05 -0.467515E-05 + Pulay + GGA : 0.101800E-04 -0.920742E-01 -0.436536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : -0.267904E-05 0.296082E-05 0.155514E-02 + atom # 371 + Hellmann-Feynman : 0.513649E-05 0.932234E-04 0.368859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183895E-08 0.303736E-06 0.181208E-03 + Hartree pot. SCF incomplete : 0.185885E-05 0.978740E-06 -0.532873E-05 + Pulay + GGA : -0.688849E-05 -0.860049E-04 -0.368240E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : 0.105001E-06 0.850092E-05 0.794821E-03 + atom # 372 + Hellmann-Feynman : 0.133136E-01 0.770147E-02 -0.386339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.966094E-05 -0.562335E-05 -0.126319E-03 + Hartree pot. SCF incomplete : -0.164249E-06 -0.428753E-07 0.172872E-05 + Pulay + GGA : -0.134222E-01 -0.775433E-02 0.387071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.118501E-03 -0.585289E-04 0.607112E-03 + atom # 373 + Hellmann-Feynman : 0.112253E-04 -0.973765E-02 0.619007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130228E-07 -0.495370E-05 0.369953E-03 + Hartree pot. SCF incomplete : -0.428488E-05 0.173073E-05 -0.736808E-05 + Pulay + GGA : -0.664091E-05 0.984681E-02 -0.618514E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.286449E-06 0.105934E-03 0.855212E-03 + atom # 374 + Hellmann-Feynman : -0.480710E-04 -0.103930E-03 -0.383117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177673E-07 -0.525956E-06 -0.213519E-03 + Hartree pot. SCF incomplete : 0.135073E-04 0.769404E-05 -0.208324E-05 + Pulay + GGA : 0.324206E-04 0.104804E-03 0.384459E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : -0.212532E-05 0.804255E-05 0.112588E-02 + atom # 375 + Hellmann-Feynman : 0.181214E-01 0.103069E-01 0.142053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142964E-04 -0.915492E-05 -0.126143E-03 + Hartree pot. SCF incomplete : -0.669578E-05 -0.387137E-05 -0.394680E-05 + Pulay + GGA : -0.181123E-01 -0.102892E-01 -0.140730E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : -0.119401E-04 0.462066E-05 0.119275E-02 + atom # 376 + Hellmann-Feynman : -0.113997E-03 0.897584E-01 -0.144119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.519434E-07 0.580786E-03 0.577265E-02 + Hartree pot. SCF incomplete : -0.519485E-07 0.283245E-06 0.467735E-05 + Pulay + GGA : 0.486051E-04 -0.898030E-01 0.144955E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.653921E-04 0.536464E-03 0.894463E-01 + atom # 377 + Hellmann-Feynman : -0.127414E-04 -0.232779E-03 0.334716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172950E-06 0.305082E-05 0.208845E-02 + Hartree pot. SCF incomplete : 0.754808E-06 0.380129E-06 -0.274186E-05 + Pulay + GGA : 0.976103E-05 0.226909E-03 -0.338258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : -0.239854E-05 -0.243974E-05 -0.145591E-02 + atom # 378 + Hellmann-Feynman : 0.113016E-01 0.620125E-02 -0.179243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198277E-03 0.130939E-03 -0.655645E-02 + Hartree pot. SCF incomplete : 0.745650E-08 0.169144E-07 -0.817001E-05 + Pulay + GGA : -0.112055E-01 -0.621111E-02 0.185867E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.294415E-03 0.121093E-03 0.596780E-01 + atom # 379 + Hellmann-Feynman : -0.554484E-01 -0.622766E-01 0.190662E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592319E-04 0.357418E-03 0.524183E-02 + Hartree pot. SCF incomplete : -0.933908E-06 -0.444441E-06 -0.247304E-05 + Pulay + GGA : 0.538009E-01 0.588213E-01 -0.191671E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.170761E-02 -0.309829E-02 -0.485766E-02 + atom # 380 + Hellmann-Feynman : -0.227195E-04 -0.953458E-01 0.144360E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249683E-07 0.457749E-03 -0.231180E-02 + Hartree pot. SCF incomplete : -0.110850E-06 -0.165757E-05 0.592593E-05 + Pulay + GGA : 0.227492E-04 0.906515E-01 -0.144976E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : -0.561626E-07 -0.423817E-02 -0.639136E-01 + atom # 381 + Hellmann-Feynman : -0.555404E-01 0.292500E-01 -0.197792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127630E-04 -0.527252E-05 -0.103057E-03 + Hartree pot. SCF incomplete : 0.756431E-06 0.521687E-06 0.205379E-05 + Pulay + GGA : 0.555386E-01 -0.293241E-01 0.197836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.117016E-04 -0.788483E-04 -0.572004E-04 + atom # 382 + Hellmann-Feynman : -0.501310E-01 -0.216337E-01 -0.239409E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840318E-05 0.185410E-04 -0.152507E-02 + Hartree pot. SCF incomplete : -0.156366E-06 0.258723E-06 -0.287071E-05 + Pulay + GGA : 0.480722E-01 0.200472E-01 0.209185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.206733E-02 -0.156765E-02 -0.317519E-01 + atom # 383 + Hellmann-Feynman : -0.227087E-04 0.355585E-01 -0.646202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100465E-07 0.916743E-05 0.724849E-05 + Hartree pot. SCF incomplete : 0.756443E-07 0.143176E-06 -0.953674E-06 + Pulay + GGA : 0.207585E-04 -0.345753E-01 0.602944E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.188465E-05 0.992473E-03 -0.432514E-01 + atom # 384 + Hellmann-Feynman : -0.453564E-01 0.177693E-01 0.436775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879471E-05 0.329694E-05 0.121399E-03 + Hartree pot. SCF incomplete : 0.375638E-05 0.279217E-05 -0.345246E-05 + Pulay + GGA : 0.452864E-01 -0.179904E-01 -0.435831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.573763E-04 -0.214961E-03 0.106189E-02 + atom # 385 + Hellmann-Feynman : -0.366781E-01 0.196955E-01 0.472422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638591E-05 0.141899E-04 0.188308E-03 + Hartree pot. SCF incomplete : 0.465621E-06 0.840901E-07 0.582330E-06 + Pulay + GGA : 0.367166E-01 -0.198026E-01 -0.471817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.325734E-04 -0.927410E-04 0.794232E-03 + atom # 386 + Hellmann-Feynman : -0.145507E-04 -0.125252E-01 -0.393228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376782E-07 0.180230E-04 -0.110984E-03 + Hartree pot. SCF incomplete : -0.377991E-05 0.639241E-06 0.608553E-05 + Pulay + GGA : 0.204675E-04 0.123300E-01 0.393736E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : 0.209928E-05 -0.176526E-03 0.402671E-03 + atom # 387 + Hellmann-Feynman : 0.280705E-01 0.697472E-01 0.756519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240592E-04 -0.148292E-04 0.230109E-03 + Hartree pot. SCF incomplete : 0.245960E-05 0.126129E-05 -0.113668E-05 + Pulay + GGA : -0.281446E-01 -0.697312E-01 -0.756994E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.957518E-04 0.236080E-05 -0.245780E-03 + atom # 388 + Hellmann-Feynman : -0.251876E-01 0.792974E-02 -0.422435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131993E-04 -0.175109E-05 -0.237725E-03 + Hartree pot. SCF incomplete : -0.180087E-04 -0.616646E-06 -0.300727E-06 + Pulay + GGA : 0.252392E-01 -0.797932E-02 0.423649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : 0.467559E-04 -0.519506E-04 0.975829E-03 + atom # 389 + Hellmann-Feynman : -0.316005E-04 0.405334E-01 0.134771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336395E-08 0.376136E-05 -0.199052E-03 + Hartree pot. SCF incomplete : 0.118841E-04 0.495432E-05 0.619768E-05 + Pulay + GGA : 0.187331E-04 -0.404911E-01 -0.133823E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : -0.986629E-06 0.510588E-04 0.755529E-03 + atom # 390 + Hellmann-Feynman : 0.658018E-02 0.129462E+00 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134513E-02 0.100884E-02 0.912730E-02 + Hartree pot. SCF incomplete : 0.562274E-06 0.989925E-06 0.404417E-05 + Pulay + GGA : -0.580329E-02 -0.130915E+00 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.567675E-03 -0.444009E-03 0.874328E-01 + atom # 391 + Hellmann-Feynman : -0.409329E-02 0.707351E-01 0.244729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396614E-04 0.184541E-04 0.204419E-02 + Hartree pot. SCF incomplete : -0.238980E-06 -0.579591E-06 -0.649016E-05 + Pulay + GGA : 0.396903E-02 -0.704796E-01 -0.248570E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.848357E-04 0.273399E-03 -0.180326E-02 + atom # 392 + Hellmann-Feynman : 0.100922E-03 0.464188E-01 -0.184108E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.491577E-06 0.135659E-02 -0.746955E-02 + Hartree pot. SCF incomplete : 0.181415E-06 -0.465208E-07 -0.665486E-05 + Pulay + GGA : -0.689364E-04 -0.471813E-01 0.190741E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.326583E-04 0.594013E-03 0.588579E-01 + atom # 393 + Hellmann-Feynman : -0.472670E-01 -0.143230E+00 0.197643E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.914075E-04 0.252442E-03 0.489658E-02 + Hartree pot. SCF incomplete : -0.854851E-06 -0.765120E-06 -0.248951E-05 + Pulay + GGA : 0.449549E-01 0.137154E+00 -0.198571E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.222148E-02 -0.582417E-02 -0.438332E-02 + atom # 394 + Hellmann-Feynman : -0.927574E-01 -0.118882E+00 0.144416E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208281E-03 0.654236E-03 -0.123425E-02 + Hartree pot. SCF incomplete : -0.392538E-06 -0.204852E-05 0.399538E-05 + Pulay + GGA : 0.889338E-01 0.113131E+00 -0.145036E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.361576E-02 -0.509931E-02 -0.631948E-01 + atom # 395 + Hellmann-Feynman : 0.536605E-01 -0.524711E-01 -0.106456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234909E-04 0.658529E-06 -0.999664E-04 + Hartree pot. SCF incomplete : 0.508437E-06 0.515608E-06 0.283028E-05 + Pulay + GGA : -0.536609E-01 0.524111E-01 0.106464E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.233340E-04 -0.587795E-04 -0.892025E-04 + atom # 396 + Hellmann-Feynman : -0.303785E-01 -0.468712E-01 -0.207180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169803E-05 -0.290781E-04 -0.153540E-02 + Hartree pot. SCF incomplete : 0.591424E-06 -0.415604E-06 -0.295278E-05 + Pulay + GGA : 0.299318E-01 0.450903E-01 0.176792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.444375E-03 -0.181040E-02 -0.319266E-01 + atom # 397 + Hellmann-Feynman : -0.375446E-01 -0.403723E-01 -0.646509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306761E-05 -0.276131E-04 0.117073E-05 + Hartree pot. SCF incomplete : 0.110607E-06 -0.760358E-06 -0.863474E-06 + Pulay + GGA : 0.360495E-01 0.394134E-01 0.604792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.149808E-02 -0.987289E-03 -0.417160E-01 + atom # 398 + Hellmann-Feynman : 0.847380E-01 -0.213834E-01 0.496985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471287E-05 0.422097E-05 0.113763E-03 + Hartree pot. SCF incomplete : 0.177128E-05 0.131403E-04 -0.418384E-05 + Pulay + GGA : -0.849650E-01 0.210748E-01 -0.496812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.229922E-03 -0.291183E-03 0.282188E-03 + atom # 399 + Hellmann-Feynman : -0.263016E-02 0.153556E-01 0.452690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153140E-04 0.521997E-05 0.173110E-03 + Hartree pot. SCF incomplete : 0.750025E-06 -0.159131E-06 0.592107E-06 + Pulay + GGA : 0.260348E-02 -0.154939E-01 -0.452408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : -0.106203E-04 -0.133227E-03 0.455750E-03 + atom # 400 + Hellmann-Feynman : -0.477128E-01 0.467863E-01 -0.486142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131441E-04 0.147556E-05 -0.122404E-03 + Hartree pot. SCF incomplete : -0.950290E-06 -0.389125E-05 0.596801E-05 + Pulay + GGA : 0.476042E-01 -0.469945E-01 0.486135E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.964101E-04 -0.210558E-03 -0.123454E-03 + atom # 401 + Hellmann-Feynman : -0.697770E-01 0.648769E-01 0.782242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176758E-04 0.252606E-04 0.349703E-03 + Hartree pot. SCF incomplete : -0.197524E-06 -0.427325E-05 -0.792868E-05 + Pulay + GGA : 0.694562E-01 -0.649960E-01 -0.783902E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.303350E-03 -0.981177E-04 -0.131778E-02 + atom # 402 + Hellmann-Feynman : -0.449364E-01 -0.355931E-01 -0.490353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540862E-05 0.107545E-04 -0.229071E-03 + Hartree pot. SCF incomplete : -0.105190E-04 -0.155014E-04 -0.297203E-06 + Pulay + GGA : 0.447361E-01 0.352944E-01 0.490627E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.205453E-03 -0.303392E-03 0.446279E-04 + atom # 403 + Hellmann-Feynman : -0.227162E-01 0.179365E-01 0.181891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.611021E-05 -0.797277E-05 -0.170940E-03 + Hartree pot. SCF incomplete : 0.107014E-04 0.756406E-05 0.614491E-05 + Pulay + GGA : 0.225350E-01 -0.181349E-01 -0.182356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.176596E-03 -0.198749E-03 -0.629575E-03 + atom # 404 + Hellmann-Feynman : 0.226671E+00 0.342061E+00 -0.145670E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312861E-03 0.207823E-02 0.444602E-02 + Hartree pot. SCF incomplete : 0.192800E-06 0.125896E-05 0.267226E-05 + Pulay + GGA : -0.230469E+00 -0.349297E+00 0.146449E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.411106E-02 -0.515644E-02 0.823762E-01 + atom # 405 + Hellmann-Feynman : 0.110055E+00 0.170771E+00 0.265470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.966767E-06 -0.215529E-04 0.183946E-02 + Hartree pot. SCF incomplete : -0.192559E-06 -0.344186E-06 -0.708083E-05 + Pulay + GGA : -0.110172E+00 -0.170547E+00 -0.270483E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : -0.116401E-03 0.201564E-03 -0.318013E-02 + atom # 406 + Hellmann-Feynman : 0.987243E-01 0.225932E+00 -0.198514E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129116E-02 0.147871E-02 -0.848420E-02 + Hartree pot. SCF incomplete : -0.360839E-06 0.165385E-06 -0.421452E-05 + Pulay + GGA : -0.974522E-01 -0.227986E+00 0.204880E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : -0.194760E-04 -0.575010E-03 0.551705E-01 + atom # 407 + Hellmann-Feynman : -0.147889E+00 0.308544E-01 0.197625E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281016E-03 -0.756697E-04 0.489688E-02 + Hartree pot. SCF incomplete : -0.107945E-05 -0.352204E-06 -0.248752E-05 + Pulay + GGA : 0.141470E+00 -0.298224E-01 -0.198553E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.613925E-02 0.955935E-03 -0.438509E-02 + atom # 408 + Hellmann-Feynman : -0.103240E+00 -0.595650E-01 0.143915E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.588718E-03 0.298870E-03 -0.993834E-03 + Hartree pot. SCF incomplete : -0.205122E-05 -0.118515E-05 0.240168E-05 + Pulay + GGA : 0.979059E-01 0.564763E-01 -0.144527E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.474695E-02 -0.279101E-02 -0.621215E-01 + atom # 409 + Hellmann-Feynman : -0.186024E-01 0.725941E-01 -0.106389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120008E-04 -0.193120E-04 -0.100123E-03 + Hartree pot. SCF incomplete : 0.716059E-06 0.232883E-06 0.281517E-05 + Pulay + GGA : 0.185483E-01 -0.725618E-01 0.106401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.654020E-04 0.132410E-04 -0.859069E-04 + atom # 410 + Hellmann-Feynman : -0.124071E+00 -0.717398E-01 -0.206303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103974E-06 0.158625E-06 -0.155148E-02 + Hartree pot. SCF incomplete : 0.161348E-06 0.832931E-07 -0.306064E-05 + Pulay + GGA : 0.120266E+00 0.695000E-01 0.174731E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.380469E-02 -0.223962E-02 -0.331274E-01 + atom # 411 + Hellmann-Feynman : -0.879221E-02 -0.511970E-02 -0.645156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174476E-04 -0.873895E-05 -0.494756E-05 + Hartree pot. SCF incomplete : -0.295831E-06 -0.173410E-06 -0.129795E-06 + Pulay + GGA : 0.789209E-02 0.459051E-02 0.601053E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.917856E-03 -0.538096E-03 -0.441077E-01 + atom # 412 + Hellmann-Feynman : 0.238188E-01 0.841516E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.889853E-06 -0.616197E-05 0.113243E-03 + Hartree pot. SCF incomplete : 0.122098E-04 -0.518073E-05 -0.424412E-05 + Pulay + GGA : -0.242045E-01 -0.841772E-01 -0.496865E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.372597E-03 -0.370059E-04 0.281786E-03 + atom # 413 + Hellmann-Feynman : 0.117178E-02 0.646385E-03 0.452857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244403E-05 0.171734E-05 0.201296E-03 + Hartree pot. SCF incomplete : 0.190327E-05 0.102167E-05 -0.535433E-05 + Pulay + GGA : -0.130356E-02 -0.711334E-03 -0.452611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.127430E-03 -0.622102E-04 0.442117E-03 + atom # 414 + Hellmann-Feynman : 0.386039E-01 0.223598E-01 -0.505672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641745E-05 0.387006E-05 -0.140990E-03 + Hartree pot. SCF incomplete : -0.986149E-07 0.336125E-07 0.185933E-05 + Pulay + GGA : -0.388126E-01 -0.224707E-01 0.505344E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.202372E-03 -0.106978E-03 -0.466511E-03 + atom # 415 + Hellmann-Feynman : 0.212018E-01 -0.930825E-01 0.782400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286951E-04 0.290846E-05 0.347135E-03 + Hartree pot. SCF incomplete : -0.380178E-05 0.192273E-05 -0.791593E-05 + Pulay + GGA : -0.214787E-01 0.928541E-01 -0.784069E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.252000E-03 -0.223569E-03 -0.132981E-02 + atom # 416 + Hellmann-Feynman : -0.157350E-01 -0.907777E-02 -0.502520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125678E-04 0.681718E-05 -0.249754E-03 + Hartree pot. SCF incomplete : 0.133147E-04 0.759261E-05 -0.210053E-05 + Pulay + GGA : 0.151516E-01 0.874863E-02 0.502143E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.557582E-03 -0.314731E-03 -0.628052E-03 + atom # 417 + Hellmann-Feynman : 0.523161E-01 0.302875E-01 0.901043E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154760E-04 0.908452E-05 -0.164781E-03 + Hartree pot. SCF incomplete : -0.704643E-05 -0.413857E-05 -0.352492E-05 + Pulay + GGA : -0.528181E-01 -0.305789E-01 -0.915383E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.493483E-03 -0.286429E-03 -0.160236E-02 + atom # 418 + Hellmann-Feynman : 0.409538E+00 0.249116E-01 -0.145666E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158087E-02 -0.123761E-02 0.445935E-02 + Hartree pot. SCF incomplete : 0.118427E-05 -0.455905E-06 0.267642E-05 + Pulay + GGA : -0.417609E+00 -0.244764E-01 0.146446E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.648929E-02 -0.802847E-03 0.824685E-01 + atom # 419 + Hellmann-Feynman : 0.967688E-01 0.557758E-01 0.364963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110771E-03 0.636988E-04 0.208317E-02 + Hartree pot. SCF incomplete : -0.650983E-07 -0.712230E-07 -0.217524E-05 + Pulay + GGA : -0.962237E-01 -0.554618E-01 -0.369614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.655805E-03 0.377686E-03 -0.257065E-02 + atom # 420 + Hellmann-Feynman : 0.789963E+00 0.455801E+00 -0.120379E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197292E-03 -0.917999E-04 -0.465936E-02 + Hartree pot. SCF incomplete : -0.136639E-06 -0.559050E-07 -0.359802E-05 + Pulay + GGA : -0.789937E+00 -0.455844E+00 0.126238E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.171742E-03 -0.134417E-03 0.539182E-01 + atom # 421 + Hellmann-Feynman : -0.146869E+00 0.848877E-01 0.194703E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311817E-03 -0.198754E-03 0.486917E-02 + Hartree pot. SCF incomplete : -0.108332E-05 -0.569259E-07 -0.192302E-06 + Pulay + GGA : 0.140492E+00 -0.812048E-01 -0.195842E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.606648E-02 0.348410E-02 -0.651272E-02 + atom # 422 + Hellmann-Feynman : -0.828929E-01 0.478274E-01 0.146114E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461561E-03 -0.307426E-03 0.511379E-03 + Hartree pot. SCF incomplete : -0.960858E-06 0.862211E-06 0.155185E-05 + Pulay + GGA : 0.791693E-01 -0.456827E-01 -0.146688E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.326293E-02 0.183814E-02 -0.569040E-01 + atom # 423 + Hellmann-Feynman : 0.156745E-02 -0.814728E-03 -0.832764E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280813E-04 0.169593E-04 -0.109101E-03 + Hartree pot. SCF incomplete : -0.210220E-07 -0.380798E-06 0.325817E-05 + Pulay + GGA : -0.162974E-02 0.853154E-03 0.832919E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.903895E-04 0.550038E-04 -0.903172E-04 + atom # 424 + Hellmann-Feynman : -0.761719E-01 0.305124E-01 -0.184046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192221E-04 -0.678624E-05 -0.155159E-02 + Hartree pot. SCF incomplete : 0.211542E-07 0.403288E-06 -0.318714E-05 + Pulay + GGA : 0.727138E-01 -0.298121E-01 0.152314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.347729E-02 0.693937E-03 -0.332872E-01 + atom # 425 + Hellmann-Feynman : -0.791960E-01 0.455849E-01 -0.698619E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311827E-05 0.308603E-05 -0.147880E-04 + Hartree pot. SCF incomplete : -0.805963E-06 0.499735E-06 -0.195251E-05 + Pulay + GGA : 0.764633E-01 -0.440262E-01 0.652745E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.273660E-02 0.156230E-02 -0.458903E-01 + atom # 426 + Hellmann-Feynman : 0.760124E-01 -0.439046E-01 0.515380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100713E-04 0.582168E-05 0.124112E-03 + Hartree pot. SCF incomplete : -0.563426E-05 -0.121340E-05 0.225975E-05 + Pulay + GGA : -0.762037E-01 0.440258E-01 -0.515239E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.207039E-03 0.125834E-03 0.267233E-03 + atom # 427 + Hellmann-Feynman : -0.289373E-01 0.210330E-01 0.497517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194541E-05 0.100042E-04 0.206039E-03 + Hartree pot. SCF incomplete : 0.164886E-05 0.597430E-06 -0.994151E-06 + Pulay + GGA : 0.288006E-01 -0.209922E-01 -0.497361E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.133085E-03 0.514713E-04 0.361381E-03 + atom # 428 + Hellmann-Feynman : -0.317840E-01 0.182064E-01 -0.527672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109318E-04 0.636899E-05 -0.149082E-03 + Hartree pot. SCF incomplete : 0.181190E-05 0.112239E-07 0.433488E-06 + Pulay + GGA : 0.316416E-01 -0.181189E-01 0.527323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.151518E-03 0.939041E-04 -0.497457E-03 + atom # 429 + Hellmann-Feynman : -0.531844E-01 0.305085E-01 0.801415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102186E-04 -0.742818E-05 0.263325E-03 + Hartree pot. SCF incomplete : -0.753773E-06 -0.297517E-06 -0.379747E-05 + Pulay + GGA : 0.531041E-01 -0.304516E-01 -0.803576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.708185E-04 0.491787E-04 -0.190183E-02 + atom # 430 + Hellmann-Feynman : 0.567242E-01 -0.127048E-01 -0.514597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127557E-04 -0.203448E-04 -0.245613E-03 + Hartree pot. SCF incomplete : 0.492141E-05 -0.782714E-06 -0.852918E-06 + Pulay + GGA : -0.570735E-01 0.126432E-01 0.513622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.331702E-03 -0.827569E-04 -0.122079E-02 + atom # 431 + Hellmann-Feynman : -0.385335E-01 0.222424E-01 0.143754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279131E-04 -0.172703E-04 -0.152086E-03 + Hartree pot. SCF incomplete : -0.156225E-05 -0.297937E-06 0.733586E-06 + Pulay + GGA : 0.383056E-01 -0.220952E-01 -0.145812E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.201523E-03 0.129580E-03 -0.220946E-02 + atom # 432 + Hellmann-Feynman : 0.992984E+00 -0.572818E+00 -0.137271E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509626E-02 -0.289838E-02 0.586382E-02 + Hartree pot. SCF incomplete : 0.161215E-06 -0.492343E-06 0.235956E-05 + Pulay + GGA : -0.100908E+01 0.582081E+00 0.137975E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.109955E-01 0.636488E-02 0.762878E-01 + atom # 433 + Hellmann-Feynman : -0.278672E+00 -0.734332E-01 0.249145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832168E-04 -0.182553E-03 0.205009E-02 + Hartree pot. SCF incomplete : 0.886043E-06 -0.260043E-06 -0.600955E-05 + Pulay + GGA : 0.278881E+00 0.735928E-01 -0.255213E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : 0.126421E-03 -0.232430E-04 -0.402388E-02 + atom # 434 + Hellmann-Feynman : 0.790747E-01 -0.458389E-01 -0.247273E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874432E-03 -0.496348E-03 -0.132791E-01 + Hartree pot. SCF incomplete : 0.749405E-06 -0.251407E-06 -0.299055E-05 + Pulay + GGA : -0.828053E-01 0.479799E-01 0.252836E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.285542E-02 0.164444E-02 0.423466E-01 + atom # 435 + Hellmann-Feynman : -0.264420E-01 0.793431E-01 0.190649E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355791E-03 -0.156003E-03 0.524190E-02 + Hartree pot. SCF incomplete : -0.303482E-06 0.149367E-06 -0.249776E-05 + Pulay + GGA : 0.242732E-01 -0.761893E-01 -0.191659E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.181335E-02 0.299796E-02 -0.485814E-02 + atom # 436 + Hellmann-Feynman : -0.567609E-01 0.139881E+00 0.144415E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498241E-03 -0.568153E-03 -0.123415E-02 + Hartree pot. SCF incomplete : -0.159150E-05 0.120313E-05 0.309876E-05 + Pulay + GGA : 0.536976E-01 -0.133695E+00 -0.145035E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.256666E-02 0.561816E-02 -0.631925E-01 + atom # 437 + Hellmann-Feynman : 0.530344E-01 0.332807E-01 -0.197976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117197E-04 -0.717550E-05 -0.103099E-03 + Hartree pot. SCF incomplete : -0.276973E-06 -0.157058E-06 0.293734E-05 + Pulay + GGA : -0.530996E-01 -0.332408E-01 0.198016E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.771620E-04 0.325294E-04 -0.598670E-04 + atom # 438 + Hellmann-Feynman : -0.124539E-01 0.706952E-02 -0.159089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266309E-04 0.155377E-04 -0.154054E-02 + Hartree pot. SCF incomplete : -0.138472E-06 0.161928E-06 -0.343397E-05 + Pulay + GGA : 0.119308E-01 -0.681406E-02 0.131758E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.549913E-03 0.271160E-03 -0.288748E-01 + atom # 439 + Hellmann-Feynman : -0.163230E-01 0.527037E-01 -0.646426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237929E-04 0.185411E-04 0.721783E-06 + Hartree pot. SCF incomplete : -0.711145E-06 0.736019E-06 -0.878124E-06 + Pulay + GGA : 0.162476E-01 -0.509516E-01 0.604707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.998526E-04 0.177141E-02 -0.417190E-01 + atom # 440 + Hellmann-Feynman : 0.379755E-01 0.303854E-01 0.436771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231284E-05 -0.917347E-05 0.120710E-03 + Hartree pot. SCF incomplete : -0.376062E-05 -0.521855E-05 0.235823E-05 + Pulay + GGA : -0.381413E-01 -0.302033E-01 -0.435840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.171805E-03 0.167645E-03 0.105380E-02 + atom # 441 + Hellmann-Feynman : 0.313102E-01 -0.181477E-01 0.515616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119617E-04 -0.678852E-05 0.196238E-03 + Hartree pot. SCF incomplete : 0.124612E-05 0.558034E-06 -0.152692E-05 + Pulay + GGA : -0.314622E-01 0.182330E-01 -0.515169E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.138798E-03 0.791056E-04 0.641834E-03 + atom # 442 + Hellmann-Feynman : 0.642174E-01 0.176855E-01 -0.486053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572468E-05 -0.124435E-04 -0.123314E-03 + Hartree pot. SCF incomplete : 0.385146E-06 0.273770E-06 0.254282E-07 + Pulay + GGA : -0.643558E-01 -0.174778E-01 0.486052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.143737E-03 0.195527E-03 -0.124149E-03 + atom # 443 + Hellmann-Feynman : 0.463882E-01 -0.591806E-01 0.756539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169513E-05 0.281310E-04 0.231111E-03 + Hartree pot. SCF incomplete : -0.500721E-06 -0.822838E-06 -0.459786E-05 + Pulay + GGA : -0.463755E-01 0.592756E-01 -0.757026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : 0.105839E-04 0.122306E-03 -0.261040E-03 + atom # 444 + Hellmann-Feynman : -0.104590E-01 0.588213E-02 -0.508499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.970562E-05 0.462693E-05 -0.227360E-03 + Hartree pot. SCF incomplete : 0.122201E-04 0.721207E-05 0.926468E-06 + Pulay + GGA : 0.102499E-01 -0.577483E-02 0.508752E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.206566E-03 0.119134E-03 0.266993E-04 + atom # 445 + Hellmann-Feynman : 0.267311E-01 0.106475E-01 0.181947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600673E-05 0.950717E-05 -0.172652E-03 + Hartree pot. SCF incomplete : -0.381117E-05 -0.227204E-05 -0.619098E-06 + Pulay + GGA : -0.268109E-01 -0.103834E-01 -0.182423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.895481E-04 0.271381E-03 -0.649697E-03 + atom # 446 + Hellmann-Feynman : 0.108522E+00 -0.704573E-01 -0.142269E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148117E-02 0.720878E-03 0.909798E-02 + Hartree pot. SCF incomplete : 0.354483E-06 -0.796786E-06 0.493281E-05 + Pulay + GGA : -0.110163E+00 0.704334E-01 0.143053E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.159308E-03 0.696167E-03 0.874790E-01 + atom # 447 + Hellmann-Feynman : 0.155085E+00 -0.897402E-01 0.211433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257636E-03 0.148091E-03 0.173533E-02 + Hartree pot. SCF incomplete : 0.139210E-05 0.109220E-05 -0.330342E-05 + Pulay + GGA : -0.154791E+00 0.895739E-01 -0.216952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : 0.374745E-04 -0.171753E-04 -0.378674E-02 + atom # 448 + Hellmann-Feynman : 0.146563E+00 -0.198587E+00 -0.198535E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189406E-02 0.376511E-03 -0.845005E-02 + Hartree pot. SCF incomplete : 0.176135E-06 0.261565E-06 -0.446275E-05 + Pulay + GGA : -0.148910E+00 0.198581E+00 0.204898E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.452479E-03 0.370115E-03 0.551707E-01 + atom # 449 + Hellmann-Feynman : 0.541529E-01 0.314646E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135912E-03 0.598642E-04 0.541602E-02 + Hartree pot. SCF incomplete : 0.132535E-06 0.808160E-07 -0.225892E-05 + Pulay + GGA : -0.522448E-01 -0.303678E-01 -0.200992E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.204418E-02 0.115683E-02 0.652011E-05 + atom # 450 + Hellmann-Feynman : -0.855466E-01 0.140188E+00 0.142095E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213480E-03 -0.331212E-03 -0.277152E-02 + Hartree pot. SCF incomplete : -0.913096E-06 0.897470E-06 0.685289E-05 + Pulay + GGA : 0.821549E-01 -0.135817E+00 -0.142809E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.317917E-02 0.404131E-02 -0.741729E-01 + atom # 451 + Hellmann-Feynman : 0.521611E-01 0.300982E-01 -0.181809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431741E-05 0.341613E-05 -0.912521E-04 + Hartree pot. SCF incomplete : -0.544476E-06 -0.338754E-06 0.345821E-05 + Pulay + GGA : -0.522084E-01 -0.301234E-01 0.181876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.435548E-04 -0.221121E-04 -0.207678E-04 + atom # 452 + Hellmann-Feynman : 0.617368E-02 0.543800E-01 -0.239175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200155E-04 -0.164322E-05 -0.152513E-02 + Hartree pot. SCF incomplete : 0.690458E-06 -0.436059E-07 -0.230103E-05 + Pulay + GGA : -0.648779E-02 -0.518682E-01 0.208958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.293399E-03 0.251013E-02 -0.317442E-01 + atom # 453 + Hellmann-Feynman : 0.271835E-01 0.165669E-01 -0.635413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218329E-05 0.292106E-05 0.256360E-05 + Hartree pot. SCF incomplete : -0.233470E-06 0.270841E-06 -0.143201E-05 + Pulay + GGA : -0.259032E-01 -0.160450E-01 0.596160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.127787E-02 0.525128E-03 -0.392515E-01 + atom # 454 + Hellmann-Feynman : 0.536410E-01 0.310746E-01 0.420337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127139E-04 0.709661E-05 0.628193E-04 + Hartree pot. SCF incomplete : -0.826586E-06 -0.477675E-06 0.184930E-05 + Pulay + GGA : -0.537280E-01 -0.311036E-01 -0.419017E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.751717E-04 -0.223930E-04 0.138458E-02 + atom # 455 + Hellmann-Feynman : 0.352624E-01 0.220205E-01 0.472377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150976E-04 -0.117113E-05 0.188231E-03 + Hartree pot. SCF incomplete : 0.925272E-06 0.889690E-06 -0.119442E-05 + Pulay + GGA : -0.353841E-01 -0.219885E-01 -0.471769E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.105676E-03 0.317210E-04 0.794883E-03 + atom # 456 + Hellmann-Feynman : 0.528124E-01 -0.320728E-01 -0.417232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272397E-05 -0.477399E-06 -0.122767E-03 + Hartree pot. SCF incomplete : 0.915061E-06 0.211218E-05 0.214754E-06 + Pulay + GGA : -0.529657E-01 0.321028E-01 0.417576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.149588E-03 0.316264E-04 0.221085E-03 + atom # 457 + Hellmann-Feynman : -0.605067E-03 -0.357289E-03 0.572060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108225E-04 0.593644E-05 0.367914E-03 + Hartree pot. SCF incomplete : 0.232574E-05 0.133282E-05 -0.111729E-05 + Pulay + GGA : 0.585758E-03 0.363111E-03 -0.571735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : -0.616104E-05 0.130914E-04 0.691692E-03 + atom # 458 + Hellmann-Feynman : 0.193305E-01 0.178873E-01 -0.422499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771262E-05 -0.119672E-04 -0.237627E-03 + Hartree pot. SCF incomplete : 0.159651E-05 0.499076E-05 -0.604863E-06 + Pulay + GGA : -0.194131E-01 -0.178721E-01 0.423714E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.886871E-04 0.821575E-05 0.976442E-03 + atom # 459 + Hellmann-Feynman : 0.244928E-01 -0.129472E-01 0.217408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129206E-04 0.152327E-04 -0.163857E-03 + Hartree pot. SCF incomplete : -0.838846E-06 -0.101079E-05 0.947587E-07 + Pulay + GGA : -0.245755E-01 0.130446E-01 -0.216533E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : -0.706375E-04 0.111670E-03 0.710698E-03 + atom # 460 + Hellmann-Feynman : 0.120847E+00 0.697821E-01 -0.142409E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246393E-03 0.182262E-03 0.622625E-02 + Hartree pot. SCF incomplete : 0.353435E-07 -0.349352E-07 0.506918E-05 + Pulay + GGA : -0.120832E+00 -0.697409E-01 0.143239E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.261958E-03 0.223363E-03 0.892668E-01 + atom # 461 + Hellmann-Feynman : 0.634001E-01 -0.320252E-01 0.244629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236577E-05 -0.434950E-04 0.204545E-02 + Hartree pot. SCF incomplete : 0.160839E-06 0.110770E-05 -0.487092E-05 + Pulay + GGA : -0.631565E-01 0.320157E-01 -0.248471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.241426E-03 -0.518892E-04 -0.180106E-02 + atom # 462 + Hellmann-Feynman : -0.200928E-02 0.277398E-01 -0.189570E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820043E-03 0.342794E-03 -0.662738E-02 + Hartree pot. SCF incomplete : -0.124638E-06 0.490181E-06 -0.733030E-05 + Pulay + GGA : 0.157846E-02 -0.280755E-01 0.196113E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.389103E-03 0.757571E-05 0.587939E-01 + atom # 463 + Hellmann-Feynman : 0.554449E-01 -0.622796E-01 0.190661E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591874E-04 0.357474E-03 0.524177E-02 + Hartree pot. SCF incomplete : -0.376215E-07 -0.344392E-06 -0.246515E-05 + Pulay + GGA : -0.537950E-01 0.588242E-01 -0.191671E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.170908E-02 -0.309820E-02 -0.485842E-02 + atom # 464 + Hellmann-Feynman : 0.784691E-01 -0.143985E+00 0.142099E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144394E-03 0.288796E-03 -0.277184E-02 + Hartree pot. SCF incomplete : 0.331654E-06 -0.126948E-05 0.681096E-05 + Pulay + GGA : -0.763816E-01 0.138858E+00 -0.142813E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.194343E-02 -0.483971E-02 -0.741558E-01 + atom # 465 + Hellmann-Feynman : 0.555267E-01 0.292543E-01 -0.197794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127497E-04 -0.526778E-05 -0.103054E-03 + Hartree pot. SCF incomplete : -0.288400E-06 -0.164119E-06 0.295491E-05 + Pulay + GGA : -0.555262E-01 -0.293275E-01 0.197837E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.125600E-04 -0.786002E-04 -0.567214E-04 + atom # 466 + Hellmann-Feynman : 0.501277E-01 -0.216530E-01 -0.239410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839338E-05 0.185447E-04 -0.152507E-02 + Hartree pot. SCF incomplete : 0.266311E-06 0.605333E-06 -0.232619E-05 + Pulay + GGA : -0.480725E-01 0.200659E-01 0.209186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.206386E-02 -0.156800E-02 -0.317513E-01 + atom # 467 + Hellmann-Feynman : 0.278800E-01 0.153604E-01 -0.635586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373237E-06 -0.124142E-05 0.258126E-05 + Hartree pot. SCF incomplete : 0.146171E-06 -0.363306E-06 -0.143758E-05 + Pulay + GGA : -0.267754E-01 -0.145262E-01 0.596330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.110511E-02 0.832598E-03 -0.392554E-01 + atom # 468 + Hellmann-Feynman : 0.453703E-01 0.177492E-01 0.436766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881406E-05 0.329609E-05 0.121423E-03 + Hartree pot. SCF incomplete : -0.634803E-05 -0.598255E-06 0.230150E-05 + Pulay + GGA : -0.452950E-01 -0.179672E-01 -0.435829E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.601695E-04 -0.215354E-03 0.105997E-02 + atom # 469 + Hellmann-Feynman : 0.366845E-01 0.196832E-01 0.472397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634873E-05 0.141998E-04 0.188267E-03 + Hartree pot. SCF incomplete : 0.121954E-05 0.388721E-06 -0.114765E-05 + Pulay + GGA : -0.367223E-01 -0.197910E-01 -0.471789E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.302808E-04 -0.932373E-04 0.795303E-03 + atom # 470 + Hellmann-Feynman : -0.142441E-02 0.618222E-01 -0.417325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119844E-05 0.253210E-05 -0.122073E-03 + Hartree pot. SCF incomplete : 0.221970E-05 -0.264762E-06 0.200271E-06 + Pulay + GGA : 0.136462E-02 -0.619502E-01 0.417673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.563725E-04 -0.125730E-03 0.225784E-03 + atom # 471 + Hellmann-Feynman : -0.280550E-01 0.697564E-01 0.756538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240811E-04 -0.148207E-04 0.230099E-03 + Hartree pot. SCF incomplete : -0.970563E-06 -0.305792E-07 -0.449689E-05 + Pulay + GGA : 0.281266E-01 -0.697399E-01 -0.757012E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.946822E-04 0.168345E-05 -0.247925E-03 + atom # 472 + Hellmann-Feynman : 0.252288E-01 0.792239E-02 -0.422428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131886E-04 -0.175728E-05 -0.237709E-03 + Hartree pot. SCF incomplete : 0.503368E-05 -0.109484E-05 -0.550114E-06 + Pulay + GGA : -0.252646E-01 -0.797055E-02 0.423643E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : -0.439404E-04 -0.510098E-04 0.976727E-03 + atom # 473 + Hellmann-Feynman : 0.966982E-03 0.276976E-01 0.217424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207793E-04 0.186421E-05 -0.164040E-03 + Hartree pot. SCF incomplete : -0.128070E-05 -0.224904E-06 -0.627109E-08 + Pulay + GGA : -0.940940E-03 -0.277834E-01 -0.216551E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.455407E-04 -0.841590E-04 0.709683E-03 + atom # 474 + Hellmann-Feynman : -0.681373E-02 0.129314E+00 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134482E-02 0.100694E-02 0.912686E-02 + Hartree pot. SCF incomplete : -0.546495E-06 0.774147E-06 0.493064E-05 + Pulay + GGA : 0.593325E-02 -0.130730E+00 0.143056E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.463795E-03 -0.408396E-03 0.874691E-01 + atom # 475 + Hellmann-Feynman : 0.407865E-02 0.707355E-01 0.244756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.399359E-04 0.184898E-04 0.204410E-02 + Hartree pot. SCF incomplete : 0.103702E-05 -0.391091E-06 -0.487855E-05 + Pulay + GGA : -0.395907E-02 -0.704800E-01 -0.248601E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.806758E-04 0.273546E-03 -0.180572E-02 + atom # 476 + Hellmann-Feynman : 0.232189E-01 -0.160081E-01 -0.189574E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.690633E-03 0.557644E-03 -0.662271E-02 + Hartree pot. SCF incomplete : 0.354779E-06 -0.384761E-06 -0.735114E-05 + Pulay + GGA : -0.236731E-01 0.157325E-01 0.196117E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.236726E-03 0.281615E-03 0.587927E-01 + atom # 477 + Hellmann-Feynman : 0.287083E-05 -0.169400E+00 0.194729E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160573E-07 0.340407E-03 0.486887E-02 + Hartree pot. SCF incomplete : -0.590067E-06 -0.904245E-06 -0.215214E-06 + Pulay + GGA : -0.185650E-05 0.162037E+00 -0.195866E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.440327E-06 -0.702415E-02 -0.650565E-02 + atom # 478 + Hellmann-Feynman : 0.926992E-01 -0.118891E+00 0.144416E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208234E-03 0.654227E-03 -0.123423E-02 + Hartree pot. SCF incomplete : 0.228247E-06 -0.196346E-05 0.310457E-05 + Pulay + GGA : -0.888767E-01 0.113139E+00 -0.145035E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.361451E-02 -0.509967E-02 -0.631946E-01 + atom # 479 + Hellmann-Feynman : 0.199510E-04 0.192628E-02 -0.834323E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114850E-07 -0.314963E-04 -0.109131E-03 + Hartree pot. SCF incomplete : -0.316115E-06 0.220468E-06 0.324828E-05 + Pulay + GGA : -0.200855E-04 -0.199705E-02 0.834480E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.439200E-06 -0.102045E-03 -0.901574E-04 + atom # 480 + Hellmann-Feynman : -0.577348E-05 -0.143153E-01 -0.159297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113114E-09 -0.305229E-04 -0.154049E-02 + Hartree pot. SCF incomplete : 0.700166E-07 -0.225681E-06 -0.343389E-05 + Pulay + GGA : 0.571035E-05 0.136709E-01 0.131957E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : 0.677340E-08 -0.675087E-03 -0.288836E-01 + atom # 481 + Hellmann-Feynman : 0.375161E-01 -0.403655E-01 -0.646495E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306154E-05 -0.276093E-04 0.118340E-05 + Hartree pot. SCF incomplete : 0.280988E-06 -0.958481E-06 -0.877699E-06 + Pulay + GGA : -0.360250E-01 0.394065E-01 0.604778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.149442E-02 -0.987534E-03 -0.417168E-01 + atom # 482 + Hellmann-Feynman : 0.135155E-04 0.878599E-01 0.515417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.479718E-08 -0.109189E-04 0.125073E-03 + Hartree pot. SCF incomplete : -0.397404E-05 -0.434741E-05 0.235391E-05 + Pulay + GGA : -0.938987E-05 -0.880787E-01 -0.515280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : 0.146819E-06 -0.234095E-03 0.265094E-03 + atom # 483 + Hellmann-Feynman : -0.130848E-04 0.362965E-01 0.515476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332876E-08 0.142690E-04 0.196309E-03 + Hartree pot. SCF incomplete : 0.114279E-05 0.739927E-06 -0.148585E-05 + Pulay + GGA : 0.106085E-04 -0.364634E-01 -0.515031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : -0.133014E-05 -0.151842E-03 0.639683E-03 + atom # 484 + Hellmann-Feynman : 0.476834E-01 0.467970E-01 -0.486097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131501E-04 0.150870E-05 -0.122401E-03 + Hartree pot. SCF incomplete : 0.496024E-06 0.168813E-06 0.197786E-07 + Pulay + GGA : -0.475742E-01 -0.470120E-01 0.486097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.965426E-04 -0.213316E-03 -0.122444E-03 + atom # 485 + Hellmann-Feynman : -0.334495E-05 -0.612660E-01 0.801309E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217575E-07 0.181354E-04 0.265486E-03 + Hartree pot. SCF incomplete : -0.677555E-06 -0.540808E-06 -0.383292E-05 + Pulay + GGA : 0.307936E-05 0.611801E-01 -0.803435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.921390E-06 -0.682737E-04 -0.186518E-02 + atom # 486 + Hellmann-Feynman : -0.474262E-04 -0.119405E-01 -0.508525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454384E-08 -0.969701E-05 -0.226633E-03 + Hartree pot. SCF incomplete : 0.124014E-04 0.691724E-05 0.913100E-06 + Pulay + GGA : 0.334985E-04 0.117157E-01 0.508781E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : -0.152176E-05 -0.227559E-03 0.306133E-04 + atom # 487 + Hellmann-Feynman : 0.226898E-01 0.179902E-01 0.181899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.611002E-05 -0.795406E-05 -0.170927E-03 + Hartree pot. SCF incomplete : -0.387519E-05 -0.214758E-05 -0.633259E-06 + Pulay + GGA : -0.225159E-01 -0.181774E-01 -0.182356E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.176203E-03 -0.197332E-03 -0.628515E-03 + atom # 488 + Hellmann-Feynman : -0.360183E-03 0.114694E+01 -0.137262E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.399145E-05 0.602221E-02 0.589749E-02 + Hartree pot. SCF incomplete : -0.327069E-06 0.416626E-06 0.233504E-05 + Pulay + GGA : 0.426025E-03 -0.116564E+01 0.137964E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.615232E-04 -0.126757E-01 0.761116E-01 + atom # 489 + Hellmann-Feynman : 0.467549E-05 0.179243E+00 0.211737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648414E-07 -0.296061E-03 0.173900E-02 + Hartree pot. SCF incomplete : 0.166891E-05 0.685405E-06 -0.329782E-05 + Pulay + GGA : -0.701183E-05 -0.178833E+00 -0.217280E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : -0.732266E-06 0.114693E-03 -0.380676E-02 + atom # 490 + Hellmann-Feynman : -0.984669E-01 0.225936E+00 -0.198507E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129152E-02 0.147827E-02 -0.848488E-02 + Hartree pot. SCF incomplete : 0.296080E-06 0.540610E-07 -0.446281E-05 + Pulay + GGA : 0.972716E-01 -0.227988E+00 0.204873E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : 0.965689E-04 -0.573434E-03 0.551718E-01 + atom # 491 + Hellmann-Feynman : -0.104995E+00 -0.604164E-01 0.196079E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102582E-03 0.403165E-04 0.460097E-02 + Hartree pot. SCF incomplete : -0.509449E-06 -0.306863E-06 -0.309713E-06 + Pulay + GGA : 0.102567E+00 0.590151E-01 -0.197153E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.232594E-02 -0.136129E-02 -0.614321E-02 + atom # 492 + Hellmann-Feynman : -0.394128E-04 -0.957230E-01 0.146109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766911E-08 0.491903E-03 0.510772E-03 + Hartree pot. SCF incomplete : 0.243913E-06 -0.125767E-05 0.160607E-05 + Pulay + GGA : 0.382184E-04 0.914135E-01 -0.146684E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.942844E-06 -0.381888E-02 -0.569213E-01 + atom # 493 + Hellmann-Feynman : -0.135166E+00 -0.781192E-01 -0.459080E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315041E-04 -0.172820E-04 -0.139316E-03 + Hartree pot. SCF incomplete : -0.745211E-06 -0.431828E-06 0.321734E-05 + Pulay + GGA : 0.135085E+00 0.780728E-01 0.459060E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.113063E-03 -0.640908E-04 -0.138094E-03 + atom # 494 + Hellmann-Feynman : -0.116606E-01 -0.814086E-01 -0.183853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156455E-04 -0.129870E-04 -0.155142E-02 + Hartree pot. SCF incomplete : 0.372290E-06 -0.165976E-06 -0.317932E-05 + Pulay + GGA : 0.105702E-01 0.779961E-01 0.152128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.110565E-02 -0.342572E-02 -0.332799E-01 + atom # 495 + Hellmann-Feynman : -0.188772E-04 -0.913309E-01 -0.698712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801480E-08 -0.223592E-05 -0.144883E-04 + Hartree pot. SCF incomplete : 0.192409E-07 -0.946613E-06 -0.195029E-05 + Pulay + GGA : 0.165284E-04 0.881745E-01 0.652836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.233765E-05 -0.315964E-02 -0.458927E-01 + atom # 496 + Hellmann-Feynman : -0.988741E-03 -0.509240E-03 0.532798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110731E-04 -0.626507E-05 0.114170E-03 + Hartree pot. SCF incomplete : -0.640808E-06 -0.364017E-06 0.144128E-05 + Pulay + GGA : 0.795722E-03 0.411876E-03 -0.533179E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.204732E-03 -0.103993E-03 -0.265899E-03 + atom # 497 + Hellmann-Feynman : 0.368931E-02 -0.356341E-01 0.497472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922803E-05 -0.246993E-05 0.206252E-03 + Hartree pot. SCF incomplete : 0.133091E-05 0.116618E-05 -0.105983E-05 + Pulay + GGA : -0.372444E-02 0.355058E-01 -0.497316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.245744E-04 -0.129584E-03 0.361659E-03 + atom # 498 + Hellmann-Feynman : -0.102836E-04 -0.364602E-01 -0.527727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175990E-07 -0.122536E-04 -0.148909E-03 + Hartree pot. SCF incomplete : 0.964954E-06 0.162195E-05 0.430977E-06 + Pulay + GGA : 0.916559E-05 0.363059E-01 0.527375E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.135436E-06 -0.164848E-03 -0.500646E-03 + atom # 499 + Hellmann-Feynman : -0.174425E+00 -0.100774E+00 0.662264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.867154E-05 0.811048E-05 0.352311E-03 + Hartree pot. SCF incomplete : 0.344736E-05 0.199235E-05 -0.181525E-05 + Pulay + GGA : 0.174173E+00 0.100603E+00 -0.665380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.240210E-03 -0.160610E-03 -0.276485E-02 + atom # 500 + Hellmann-Feynman : 0.173208E-01 0.554144E-01 -0.514628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104941E-04 0.215799E-04 -0.244705E-03 + Hartree pot. SCF incomplete : 0.183308E-05 0.472173E-05 -0.896908E-06 + Pulay + GGA : -0.175605E-01 -0.556727E-01 0.513658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.248427E-03 -0.231949E-03 -0.121540E-02 + atom # 501 + Hellmann-Feynman : 0.113213E-04 -0.442760E-01 0.143712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.735953E-09 0.344493E-04 -0.150624E-03 + Hartree pot. SCF incomplete : -0.103332E-05 -0.121861E-05 0.784733E-06 + Pulay + GGA : -0.996960E-05 0.440048E-01 -0.145753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : 0.319147E-06 -0.237997E-03 -0.219049E-02 + atom # 502 + Hellmann-Feynman : 0.456178E+01 0.263366E+01 -0.523953E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107842E-01 -0.619880E-02 0.167539E-01 + Hartree pot. SCF incomplete : 0.104467E-05 0.554128E-06 0.304111E-06 + Pulay + GGA : -0.455173E+01 -0.262773E+01 0.531068E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : -0.732940E-03 -0.269490E-03 0.879012E-01 + atom # 503 + Hellmann-Feynman : -0.202976E+00 -0.204699E+00 0.248959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198650E-03 0.245899E-04 0.205517E-02 + Hartree pot. SCF incomplete : 0.231725E-06 0.873447E-06 -0.599391E-05 + Pulay + GGA : 0.203250E+00 0.204788E+00 -0.255027E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : 0.761754E-04 0.114662E-03 -0.401830E-02 + atom # 504 + Hellmann-Feynman : 0.179930E-03 0.913550E-01 -0.247331E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135364E-05 0.108051E-02 -0.133075E-01 + Hartree pot. SCF incomplete : 0.168166E-06 0.763965E-06 -0.297185E-05 + Pulay + GGA : -0.146006E-03 -0.957908E-01 0.252895E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.327386E-04 -0.335456E-02 0.423240E-01 + atom # 505 + Hellmann-Feynman : -0.775569E-03 0.939039E-03 -0.664159E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.579795E-05 0.546196E-04 0.113738E-01 + Hartree pot. SCF incomplete : 0.135719E-06 0.747566E-07 0.188780E-04 + Pulay + GGA : 0.771789E-03 -0.963703E-03 0.674244E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.944274E-05 0.300303E-04 0.112247E+00 + atom # 506 + Hellmann-Feynman : -0.383317E-03 -0.932022E-04 0.991298E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224239E-04 0.171923E-04 -0.530320E+00 + Hartree pot. SCF incomplete : -0.618176E-09 -0.343342E-08 -0.983134E-06 + Pulay + GGA : 0.361165E-03 0.137151E-03 -0.936977E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.271683E-06 0.611372E-04 0.128906E-01 + atom # 507 + Hellmann-Feynman : -0.318024E-04 -0.562505E-04 0.142259E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.631209E-05 -0.402158E-04 -0.419455E-01 + Hartree pot. SCF incomplete : 0.169656E-07 0.944987E-08 -0.189028E-05 + Pulay + GGA : 0.281247E-04 0.972191E-04 -0.136393E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.265135E-05 0.762272E-06 0.167123E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2895E-05 + | Change of sum of eigenvalues : 0.9278E-02 eV + | Change of total energy : -0.9503E-08 eV + | Change of forces : 0.8228E-06 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.812514 -8947.44376 + 2 2.00000 -328.804726 -8947.23184 + 3 2.00000 -328.804726 -8947.23184 + 4 2.00000 -328.804726 -8947.23184 + 5 2.00000 -328.804672 -8947.23036 + 6 2.00000 -328.804672 -8947.23036 + 7 2.00000 -328.804672 -8947.23036 + 8 2.00000 -328.804655 -8947.22991 + 9 2.00000 -328.804655 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0.913136 24.84769 + 10037 0.00000 0.913171 24.84865 + 10038 0.00000 0.913175 24.84877 + 10039 0.00000 0.913395 24.85473 + 10040 0.00000 0.913399 24.85484 + 10041 0.00000 0.914214 24.87702 + 10042 0.00000 0.917376 24.96307 + 10043 0.00000 0.917379 24.96314 + 10044 0.00000 0.917683 24.97142 + 10045 0.00000 0.917915 24.97775 + 10046 0.00000 0.917925 24.97802 + 10047 0.00000 0.918876 25.00388 + 10048 0.00000 0.919173 25.01196 + 10049 0.00000 0.919197 25.01263 + 10050 0.00000 0.919202 25.01277 + 10051 0.00000 0.919257 25.01426 + 10052 0.00000 0.919313 25.01577 + 10053 0.00000 0.919316 25.01585 + 10054 0.00000 0.919322 25.01603 + 10055 0.00000 0.919334 25.01635 + 10056 0.00000 0.919339 25.01648 + 10057 0.00000 0.919359 25.01702 + 10058 0.00000 0.919363 25.01713 + 10059 0.00000 0.920884 25.05853 + 10060 0.00000 0.921046 25.06295 + 10061 0.00000 0.921052 25.06310 + 10062 0.00000 0.921661 25.07968 + 10063 0.00000 0.921668 25.07985 + 10064 0.00000 0.921813 25.08381 + 10065 0.00000 0.922758 25.10953 + 10066 0.00000 0.923261 25.12320 + 10067 0.00000 0.923272 25.12352 + 10068 0.00000 0.925758 25.19117 + 10069 0.00000 0.925761 25.19124 + 10070 0.00000 0.927942 25.25059 + 10071 0.00000 0.927945 25.25067 + 10072 0.00000 0.929722 25.29902 + 10073 0.00000 0.930025 25.30727 + 10074 0.00000 0.930025 25.30728 + 10075 0.00000 0.930124 25.30996 + 10076 0.00000 0.930794 25.32819 + 10077 0.00000 0.931115 25.33693 + 10078 0.00000 0.931119 25.33703 + 10079 0.00000 0.931123 25.33715 + 10080 0.00000 0.931154 25.33798 + 10081 0.00000 0.931154 25.33798 + 10082 0.00000 0.931556 25.34892 + 10083 0.00000 0.932249 25.36778 + 10084 0.00000 0.932475 25.37393 + 10085 0.00000 0.932476 25.37395 + 10086 0.00000 0.933099 25.39092 + 10087 0.00000 0.933100 25.39095 + 10088 0.00000 0.934208 25.42108 + 10089 0.00000 0.934209 25.42111 + 10090 0.00000 0.935283 25.45034 + 10091 0.00000 0.936447 25.48202 + 10092 0.00000 0.936798 25.49156 + 10093 0.00000 0.936987 25.49672 + 10094 0.00000 0.936994 25.49689 + 10095 0.00000 0.937932 25.52242 + 10096 0.00000 0.937936 25.52253 + 10097 0.00000 0.938736 25.54430 + 10098 0.00000 0.939094 25.55405 + 10099 0.00000 0.939095 25.55409 + 10100 0.00000 0.939097 25.55413 + 10101 0.00000 0.939129 25.55501 + 10102 0.00000 0.939130 25.55502 + 10103 0.00000 0.939588 25.56749 + 10104 0.00000 0.939589 25.56753 + 10105 0.00000 0.939720 25.57109 + 10106 0.00000 0.939723 25.57115 + 10107 0.00000 0.939802 25.57331 + 10108 0.00000 0.940040 25.57980 + 10109 0.00000 0.940044 25.57989 + 10110 0.00000 0.940058 25.58027 + 10111 0.00000 0.940152 25.58284 + 10112 0.00000 0.940154 25.58289 + 10113 0.00000 0.940161 25.58309 + 10114 0.00000 0.940392 25.58937 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00090411 eV (relative to internal zero) + | Occupation number: 1.99957200 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97227563 eV (relative to internal zero) + | Occupation number: 0.59854823 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862848 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863149 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97599847 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33555808 eV + | Potential vacuum level, "lower" slab surface: -0.18105368 eV + | Work function ("upper" slab surface) : 4.64044039 eV + | Work function ("lower" slab surface) : 4.79494479 eV + | VBM (reference: upper vacuum level) : 4.66534603 eV + | CBM (reference: upper vacuum level) : 4.63671755 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 71 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 556.907 s 556.931 s + | Charge density & force component update : 452.732 s 452.757 s + | Density mixing : 0.070 s 0.020 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 26.589 s 26.590 s + | Hartree pot. SCF incomplete forces : 18.115 s 18.115 s + | Integration : 24.991 s 24.993 s + | Solution of K.-S. eqns. : 34.200 s 34.203 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.654 MB (on task 511) + | Maximum: 128.630 MB (on task 263) + | Average: 122.061 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.148 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.140 s + | Time get_set_sparse_local_matrix_scalapack: 1.323202 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.652 s + | Time get_set_sparse_local_matrix_scalapack: 1.304594 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7459840009752554 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488705.14051764 Ha -13298343.48575212 eV + | XC energy correction : -34227.92235192 Ha -931389.15575428 eV + | XC potential correction : 44477.84695587 Ha 1210303.79524824 eV + | Free-atom electrostatic energy: -362304.49257302 Ha -9858806.85348187 eV + | Hartree energy correction : 951.08562963 Ha 25880.35676035 eV + | vdW energy correction : -5.74598400 Ha -156.35617998 eV + | Entropy correction : -0.00017700 Ha -0.00481646 eV + | --------------------------- + | Total energy : -839814.36884109 Ha -22852511.69915965 eV + | Total energy, T -> 0 : -839814.36901809 Ha -22852511.70397611 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36919509 Ha -22852511.70879257 eV + + Derived energy quantities: + | Kinetic energy : 852310.51640626 Ha 23192549.17532418 eV + | Electrostatic energy : -1657891.21691142 Ha -45113515.36254956 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293570 Ha -2.25679532 eV + | Sum of eigenvalues per atom : -26229.47433087 eV + | Total energy (T->0) per atom : -45073.98758181 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98759131 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.687197E-05 0.121293E+00 0.196085E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.314290E-09 -0.137237E-03 0.460070E-02 + Hartree pot. SCF incomplete : 0.628682E-06 0.225491E-06 -0.580262E-06 + Pulay + GGA : 0.689595E-05 -0.118491E+00 -0.197158E+01 + Van der Waals : 0.389393E-04 -0.509881E-04 0.584630E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.395916E-04 0.261487E-02 0.523255E-01 + atom # 2 + Hellmann-Feynman : 0.828321E-01 0.478381E-01 0.146114E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.461502E-03 -0.307402E-03 0.511650E-03 + Hartree pot. SCF incomplete : 0.122862E-05 0.725318E-06 0.183918E-05 + Pulay + GGA : -0.791110E-01 -0.456931E-01 -0.146688E+02 + Van der Waals : -0.688876E-05 0.396778E-04 0.885924E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.325399E-02 0.187801E-02 0.316891E-01 + atom # 3 + Hellmann-Feynman : -0.175131E-04 0.156094E+00 -0.458897E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112265E-08 0.370986E-04 -0.139285E-03 + Hartree pot. SCF incomplete : -0.172047E-06 -0.128854E-06 0.267966E-05 + Pulay + GGA : 0.180016E-04 -0.155998E+00 0.458853E-01 + Van der Waals : -0.203000E-06 -0.125598E-03 0.277910E-03 + ---------------------------------------------------------------- + Total forces( 3) : 0.114504E-06 0.795693E-05 0.136911E-03 + atom # 4 + Hellmann-Feynman : -0.206332E-04 -0.570963E-04 -0.177194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.222044E-08 0.122582E-06 -0.153639E-02 + Hartree pot. SCF incomplete : 0.364812E-07 0.265800E-07 -0.298771E-05 + Pulay + GGA : 0.200506E-04 0.154982E-04 0.149512E+00 + Van der Waals : -0.768833E-07 -0.664225E-06 -0.325238E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.620708E-06 -0.421132E-04 -0.324738E-01 + atom # 5 + Hellmann-Feynman : 0.791764E-01 0.455958E-01 -0.698609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.309749E-05 0.308172E-05 -0.147804E-04 + Hartree pot. SCF incomplete : 0.509061E-06 0.295721E-06 -0.252890E-05 + Pulay + GGA : -0.764459E-01 -0.440356E-01 0.652735E+00 + Van der Waals : 0.123895E-04 0.738777E-05 -0.511521E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.274650E-02 0.157097E-02 -0.464022E-01 + atom # 6 + Hellmann-Feynman : -0.397018E-05 0.116425E-02 0.532672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.327318E-07 0.130065E-04 0.113753E-03 + Hartree pot. SCF incomplete : 0.667123E-06 0.935733E-06 0.723074E-07 + Pulay + GGA : 0.465907E-05 -0.934185E-03 -0.533046E+00 + Van der Waals : -0.615746E-07 -0.159134E-04 -0.417548E-03 + ---------------------------------------------------------------- + Total forces( 6) : 0.126171E-05 0.228097E-03 -0.677016E-03 + atom # 7 + Hellmann-Feynman : -0.265011E-04 -0.132112E-03 0.560910E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.454380E-08 0.350188E-06 0.237145E-03 + Hartree pot. SCF incomplete : -0.410806E-06 -0.257721E-06 0.527737E-06 + Pulay + GGA : 0.271713E-04 0.136306E-03 -0.560792E+00 + Van der Waals : -0.562731E-07 0.241147E-05 -0.225767E-03 + ---------------------------------------------------------------- + Total forces( 7) : 0.198659E-06 0.669798E-05 0.129557E-03 + atom # 8 + Hellmann-Feynman : 0.317720E-01 0.182104E-01 -0.527651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109495E-04 0.635489E-05 -0.149091E-03 + Hartree pot. SCF incomplete : -0.275841E-05 -0.160331E-05 -0.189015E-06 + Pulay + GGA : -0.316299E-01 -0.181203E-01 0.527304E+00 + Van der Waals : -0.308144E-04 -0.148465E-04 0.463454E-03 + ---------------------------------------------------------------- + Total forces( 8) : 0.119506E-03 0.800193E-04 -0.329313E-04 + atom # 9 + Hellmann-Feynman : -0.175234E-04 0.201056E+00 0.662209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249212E-07 -0.965285E-05 0.350950E-03 + Hartree pot. SCF incomplete : -0.947464E-06 -0.247324E-05 -0.212361E-05 + Pulay + GGA : 0.186803E-04 -0.200755E+00 -0.665345E+00 + Van der Waals : -0.567916E-07 -0.208991E-03 0.232219E-03 + ---------------------------------------------------------------- + Total forces( 9) : 0.177582E-06 0.795753E-04 -0.255532E-02 + atom # 10 + Hellmann-Feynman : -0.254710E-05 -0.535509E-04 -0.434117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.322225E-08 -0.429786E-06 -0.257456E-03 + Hartree pot. SCF incomplete : -0.293134E-06 -0.146045E-06 -0.157723E-05 + Pulay + GGA : 0.365006E-05 0.709033E-04 0.432516E+00 + Van der Waals : 0.145441E-06 0.237840E-05 0.181574E-03 + ---------------------------------------------------------------- + Total forces( 10) : 0.958487E-06 0.191550E-04 -0.167903E-02 + atom # 11 + Hellmann-Feynman : 0.385538E-01 0.222406E-01 0.143763E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278937E-04 -0.172698E-04 -0.152056E-03 + Hartree pot. SCF incomplete : 0.115506E-05 0.639252E-06 -0.156291E-06 + Pulay + GGA : -0.383246E-01 -0.220942E-01 -0.145819E+00 + Van der Waals : -0.799852E-04 -0.471920E-04 0.327266E-05 + ---------------------------------------------------------------- + Total forces( 11) : 0.122558E-03 0.825857E-04 -0.220494E-02 + atom # 12 + Hellmann-Feynman : 0.423881E-03 -0.526699E+01 -0.523647E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109945E-05 0.124563E-01 0.167372E-01 + Hartree pot. SCF incomplete : 0.269644E-06 -0.861082E-06 0.104514E-05 + Pulay + GGA : -0.554540E-03 0.525533E+01 0.530766E+01 + Van der Waals : 0.128132E-03 -0.245672E-03 -0.860822E-01 + ---------------------------------------------------------------- + Total forces( 12) : -0.115924E-05 0.541491E-03 0.184791E-02 + atom # 13 + Hellmann-Feynman : -0.109707E-03 -0.409390E-03 0.590589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117710E-06 0.135886E-05 0.157788E-02 + Hartree pot. SCF incomplete : -0.149943E-06 -0.865338E-07 -0.854320E-05 + Pulay + GGA : 0.109789E-03 0.369787E-03 -0.595851E+00 + Van der Waals : -0.160235E-08 0.490097E-04 0.209507E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.187989E-06 0.106784E-04 -0.159754E-02 + atom # 14 + Hellmann-Feynman : -0.790500E-01 -0.460343E-01 -0.247293E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873560E-03 -0.494266E-03 -0.132807E-01 + Hartree pot. SCF incomplete : 0.501743E-07 0.461605E-07 -0.294197E-05 + Pulay + GGA : 0.828308E-01 0.481661E-01 0.252857E+01 + Van der Waals : -0.343317E-02 -0.192139E-02 -0.422048E-01 + ---------------------------------------------------------------- + Total forces( 14) : -0.525888E-03 -0.283756E-03 0.149423E-03 + atom # 15 + Hellmann-Feynman : -0.100466E+00 0.112905E+00 0.197644E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189701E-03 -0.234015E-03 0.489629E-02 + Hartree pot. SCF incomplete : 0.175767E-06 0.974654E-06 -0.176180E-05 + Pulay + GGA : 0.963618E-01 -0.107861E+00 -0.198572E+01 + Van der Waals : 0.370233E-04 -0.364512E-04 0.585342E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.387700E-02 0.477412E-02 0.541513E-01 + atom # 16 + Hellmann-Feynman : -0.163121E-04 0.119194E+00 0.143917E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496788E-07 -0.719742E-03 -0.992864E-03 + Hartree pot. SCF incomplete : 0.133186E-06 0.216609E-05 0.173048E-05 + Pulay + GGA : 0.152745E-04 -0.113030E+00 -0.144528E+02 + Van der Waals : -0.396773E-04 0.894767E-04 0.885455E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.405320E-04 0.553538E-02 0.264296E-01 + atom # 17 + Hellmann-Feynman : -0.720976E-01 -0.201082E-01 -0.106507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113496E-04 0.211261E-04 -0.100108E-03 + Hartree pot. SCF incomplete : -0.484740E-06 -0.311087E-06 0.301400E-05 + Pulay + GGA : 0.720480E-01 0.201402E-01 0.106515E+00 + Van der Waals : 0.260093E-04 0.324424E-06 0.227328E-03 + ---------------------------------------------------------------- + Total forces( 17) : -0.126664E-04 0.531438E-04 0.138503E-03 + atom # 18 + Hellmann-Feynman : -0.645768E-01 0.506150E-01 -0.184033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.360798E-05 0.202231E-04 -0.155158E-02 + Hartree pot. SCF incomplete : -0.314077E-06 0.200531E-06 -0.261257E-05 + Pulay + GGA : 0.622019E-01 -0.480353E-01 0.152302E+00 + Van der Waals : -0.637911E-06 0.471814E-05 -0.325443E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.237946E-02 0.260483E-02 -0.365402E-01 + atom # 19 + Hellmann-Feynman : -0.122286E-04 0.102875E-01 -0.645182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154834E-07 0.215775E-04 -0.526025E-05 + Hartree pot. SCF incomplete : -0.135482E-06 0.852918E-06 -0.115050E-05 + Pulay + GGA : 0.113363E-04 -0.926396E-02 0.601076E+00 + Van der Waals : -0.237004E-06 0.287075E-04 -0.513509E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.128023E-05 0.107465E-02 -0.446255E-01 + atom # 20 + Hellmann-Feynman : -0.607319E-01 -0.625158E-01 0.496938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.542068E-05 0.207030E-05 0.112920E-03 + Hartree pot. SCF incomplete : 0.391949E-05 0.185212E-05 0.116986E-05 + Pulay + GGA : 0.605863E-01 0.628642E-01 -0.496772E+00 + Van der Waals : 0.480091E-04 0.470734E-04 -0.426654E-03 + ---------------------------------------------------------------- + Total forces( 20) : -0.881914E-04 0.399382E-03 -0.146773E-03 + atom # 21 + Hellmann-Feynman : -0.327735E-01 0.145697E-01 0.497503E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.733091E-05 -0.648124E-05 0.205942E-03 + Hartree pot. SCF incomplete : 0.508598E-07 -0.103568E-05 -0.154693E-06 + Pulay + GGA : 0.326770E-01 -0.144671E-01 -0.497349E+00 + Van der Waals : 0.307781E-04 -0.303448E-04 -0.206655E-03 + ---------------------------------------------------------------- + Total forces( 21) : -0.730814E-04 0.647430E-04 0.152981E-03 + atom # 22 + Hellmann-Feynman : -0.133106E-05 -0.444269E-01 -0.505607E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.337053E-08 -0.777045E-05 -0.141367E-03 + Hartree pot. SCF incomplete : 0.587060E-06 0.495945E-06 0.173770E-05 + Pulay + GGA : 0.172449E-06 0.446739E-01 0.505275E+00 + Van der Waals : 0.132060E-06 -0.103672E-04 0.458925E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.442861E-06 0.229428E-03 -0.121180E-04 + atom # 23 + Hellmann-Feynman : 0.910943E-01 0.279970E-01 0.782229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108359E-04 -0.232998E-04 0.351601E-03 + Hartree pot. SCF incomplete : 0.107205E-06 -0.251254E-06 -0.267004E-05 + Pulay + GGA : -0.910270E-01 -0.276124E-01 -0.783926E+00 + Van der Waals : 0.568516E-04 -0.208163E-03 0.515241E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.135089E-03 0.152847E-03 -0.833264E-03 + atom # 24 + Hellmann-Feynman : 0.392575E-01 -0.427893E-01 -0.514560E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233173E-04 -0.176419E-05 -0.245713E-03 + Hartree pot. SCF incomplete : -0.141793E-06 -0.109274E-06 -0.144394E-05 + Pulay + GGA : -0.393579E-01 0.431312E-01 0.513589E+00 + Van der Waals : -0.797085E-05 0.122800E-04 0.263883E-03 + ---------------------------------------------------------------- + Total forces( 24) : -0.852361E-04 0.352317E-03 -0.953591E-03 + atom # 25 + Hellmann-Feynman : 0.525659E-05 -0.602592E-01 0.901840E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112999E-07 -0.179650E-04 -0.166040E-03 + Hartree pot. SCF incomplete : 0.429030E-05 0.491120E-05 -0.112080E-05 + Pulay + GGA : -0.976037E-05 0.608593E-01 -0.916276E-01 + Van der Waals : 0.146117E-06 0.299362E-04 0.199832E-03 + ---------------------------------------------------------------- + Total forces( 25) : -0.560641E-07 0.616938E-03 -0.141094E-02 + atom # 26 + Hellmann-Feynman : 0.183062E+00 -0.367128E+00 -0.145676E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189528E-02 -0.744430E-03 0.446813E-02 + Hartree pot. SCF incomplete : 0.143922E-05 -0.571339E-06 0.418825E-05 + Pulay + GGA : -0.187490E+00 0.373910E+00 0.146455E+02 + Van der Waals : 0.278588E-02 -0.673107E-02 -0.829998E-01 + ---------------------------------------------------------------- + Total forces( 26) : 0.254857E-03 -0.694003E-03 -0.547855E-03 + atom # 27 + Hellmann-Feynman : -0.761381E-01 0.277632E+00 0.249074E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115720E-03 0.163825E-03 0.206042E-02 + Hartree pot. SCF incomplete : 0.434615E-06 0.156144E-06 -0.666524E-05 + Pulay + GGA : 0.760913E-01 -0.277888E+00 -0.255152E+00 + Van der Waals : 0.286530E-03 -0.520758E-03 0.284157E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.355819E-03 -0.613083E-03 -0.118332E-02 + atom # 28 + Hellmann-Feynman : 0.551053E-04 -0.912463E+00 -0.120380E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161477E-05 0.239443E-03 -0.465701E-02 + Hartree pot. SCF incomplete : 0.435164E-06 -0.155923E-06 -0.361040E-05 + Pulay + GGA : -0.307441E-04 0.912503E+00 0.126241E+01 + Van der Waals : -0.264373E-04 -0.155869E-02 -0.538237E-01 + ---------------------------------------------------------------- + Total forces( 28) : -0.261924E-07 -0.127934E-02 0.125091E-03 + atom # 29 + Hellmann-Feynman : -0.147951E-02 0.173439E-01 0.191271E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225081E-03 -0.408965E-04 0.534013E-02 + Hartree pot. SCF incomplete : -0.292621E-06 -0.272722E-06 -0.183064E-05 + Pulay + GGA : 0.104960E-02 -0.172531E-01 -0.192142E+01 + Van der Waals : 0.350060E-04 -0.354679E-04 0.586121E-01 + ---------------------------------------------------------------- + Total forces( 29) : -0.170112E-03 0.141682E-04 0.552353E-01 + atom # 30 + Hellmann-Feynman : -0.253490E-01 0.132868E+00 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.414544E-04 -0.765453E-03 -0.200944E-02 + Hartree pot. SCF incomplete : 0.643602E-07 0.215595E-05 0.377504E-05 + Pulay + GGA : 0.235301E-01 -0.127687E+00 -0.144291E+02 + Van der Waals : -0.469543E-04 0.906446E-04 0.884822E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.182439E-02 0.450833E-02 0.205713E-01 + atom # 31 + Hellmann-Feynman : 0.580848E-01 -0.209859E-01 -0.144717E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.769207E-05 0.480751E-05 -0.812514E-04 + Hartree pot. SCF incomplete : -0.620393E-07 -0.246474E-06 0.348986E-05 + Pulay + GGA : -0.580874E-01 0.210055E-01 0.144678E+00 + Van der Waals : -0.595571E-04 0.253321E-05 0.202189E-03 + ---------------------------------------------------------------- + Total forces( 31) : -0.544788E-04 0.267657E-04 0.856492E-04 + atom # 32 + Hellmann-Feynman : -0.253556E-01 0.500367E-01 -0.207003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.261971E-04 0.132007E-04 -0.153549E-02 + Hartree pot. SCF incomplete : -0.383016E-06 -0.463611E-08 -0.180407E-05 + Pulay + GGA : 0.240751E-01 -0.488121E-01 0.176616E+00 + Van der Waals : -0.163226E-05 0.756987E-05 -0.326628E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.130877E-02 0.124533E-02 -0.351898E-01 + atom # 33 + Hellmann-Feynman : -0.391376E-02 0.641828E-01 -0.667335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137078E-05 -0.981270E-06 0.560800E-05 + Hartree pot. SCF incomplete : 0.419828E-07 -0.441475E-07 -0.158172E-05 + Pulay + GGA : 0.521687E-02 -0.628799E-01 0.625044E+00 + Van der Waals : -0.650013E-05 -0.100911E-04 -0.489599E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.129528E-02 0.129181E-02 -0.427766E-01 + atom # 34 + Hellmann-Feynman : 0.286167E-01 0.215354E-01 0.537485E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126259E-05 0.190469E-04 0.883092E-04 + Hartree pot. SCF incomplete : 0.164877E-05 0.233865E-06 0.463309E-06 + Pulay + GGA : -0.288179E-01 -0.213971E-01 -0.536787E+00 + Van der Waals : 0.481647E-04 -0.328506E-04 -0.442358E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.152660E-03 0.124795E-03 0.344545E-03 + atom # 35 + Hellmann-Feynman : 0.145393E-01 -0.516514E-02 0.452640E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374103E-05 -0.155566E-04 0.172920E-03 + Hartree pot. SCF incomplete : -0.101690E-05 0.300697E-06 -0.340192E-06 + Pulay + GGA : -0.146477E-01 0.526998E-02 -0.452358E+00 + Van der Waals : 0.371926E-04 0.182851E-04 -0.154043E-03 + ---------------------------------------------------------------- + Total forces( 35) : -0.758942E-04 0.107868E-03 0.299754E-03 + atom # 36 + Hellmann-Feynman : -0.502406E-01 0.332514E-01 -0.453963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.407785E-05 -0.382424E-05 -0.122307E-03 + Hartree pot. SCF incomplete : 0.765344E-06 0.656090E-06 0.137513E-05 + Pulay + GGA : 0.501407E-01 -0.330092E-01 0.453897E+00 + Van der Waals : 0.409654E-04 -0.280110E-04 0.372027E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.622127E-04 0.210996E-03 0.185393E-03 + atom # 37 + Hellmann-Feynman : 0.671928E-01 -0.102133E+00 0.593087E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118523E-04 0.117443E-05 0.256468E-03 + Hartree pot. SCF incomplete : -0.197283E-05 -0.231578E-07 -0.229862E-05 + Pulay + GGA : -0.671543E-01 0.102331E+00 -0.593629E+00 + Van der Waals : -0.417082E-04 0.123510E-03 0.316064E-03 + ---------------------------------------------------------------- + Total forces( 37) : 0.666144E-05 0.323008E-03 0.282121E-04 + atom # 38 + Hellmann-Feynman : -0.840218E-02 0.568393E-01 -0.490303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.603762E-05 -0.103460E-04 -0.229849E-03 + Hartree pot. SCF incomplete : -0.317793E-07 -0.337531E-06 -0.136563E-05 + Pulay + GGA : 0.823166E-02 -0.564811E-01 0.490580E+00 + Van der Waals : 0.122719E-03 -0.570816E-04 0.245631E-03 + ---------------------------------------------------------------- + Total forces( 38) : -0.417950E-04 0.290424E-03 0.290890E-03 + atom # 39 + Hellmann-Feynman : -0.104869E+00 0.437266E-01 0.151748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.178410E-04 0.229345E-05 -0.128094E-03 + Hartree pot. SCF incomplete : 0.610567E-05 0.151023E-05 -0.149277E-05 + Pulay + GGA : 0.104731E+00 -0.431590E-01 -0.151934E+00 + Van der Waals : 0.157004E-03 -0.860863E-04 0.212638E-03 + ---------------------------------------------------------------- + Total forces( 39) : 0.693336E-05 0.485318E-03 -0.103029E-03 + atom # 40 + Hellmann-Feynman : 0.224989E-01 -0.104598E+00 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516694E-04 -0.364450E-04 0.635536E-02 + Hartree pot. SCF incomplete : 0.190069E-06 -0.128288E-05 0.555349E-05 + Pulay + GGA : -0.219401E-01 0.104306E+00 0.142681E+02 + Van der Waals : -0.397236E-04 0.347766E-03 -0.884963E-01 + ---------------------------------------------------------------- + Total forces( 40) : 0.467579E-03 0.185861E-04 0.240599E-03 + atom # 41 + Hellmann-Feynman : 0.928098E-01 -0.180659E+00 0.265275E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186007E-04 0.613584E-05 0.183952E-02 + Hartree pot. SCF incomplete : -0.220218E-06 0.444527E-06 -0.622783E-05 + Pulay + GGA : -0.925748E-01 0.180708E+00 -0.270277E+00 + Van der Waals : 0.160710E-04 0.234927E-03 0.246389E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.232225E-03 0.290492E-03 -0.705161E-03 + atom # 42 + Hellmann-Feynman : 0.273718E-01 -0.961892E-01 -0.211070E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.959292E-03 0.849458E-03 -0.696694E-02 + Hartree pot. SCF incomplete : 0.212413E-06 0.182719E-06 -0.609463E-05 + Pulay + GGA : -0.282291E-01 0.949790E-01 0.217546E+01 + Van der Waals : 0.751954E-04 0.118936E-03 -0.580064E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.177405E-03 -0.241627E-03 -0.227764E-03 + atom # 43 + Hellmann-Feynman : 0.140900E-01 -0.971459E-02 0.191289E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.933357E-04 0.186789E-03 0.533981E-02 + Hartree pot. SCF incomplete : -0.386160E-06 -0.107066E-06 -0.182541E-05 + Pulay + GGA : -0.142228E-01 0.929361E-02 -0.192159E+01 + Van der Waals : 0.258151E-04 -0.187023E-04 0.586133E-01 + ---------------------------------------------------------------- + Total forces( 43) : -0.140339E-04 -0.253000E-03 0.552494E-01 + atom # 44 + Hellmann-Feynman : 0.427426E-01 0.248058E-01 0.142741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200502E-03 -0.156583E-03 -0.301949E-02 + Hartree pot. SCF incomplete : 0.143265E-06 0.907281E-07 0.766605E-05 + Pulay + GGA : -0.412019E-01 -0.239181E-01 -0.143416E+02 + Van der Waals : -0.192470E-04 0.336372E-04 0.884435E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.132106E-02 0.764838E-03 0.178957E-01 + atom # 45 + Hellmann-Feynman : 0.108897E-01 0.607748E-01 -0.144592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.760470E-05 0.549439E-05 -0.813332E-04 + Hartree pot. SCF incomplete : -0.242191E-06 0.785293E-07 0.348760E-05 + Pulay + GGA : -0.108788E-01 -0.607832E-01 0.144556E+00 + Van der Waals : -0.244777E-04 -0.528349E-04 0.200996E-03 + ---------------------------------------------------------------- + Total forces( 45) : -0.628665E-05 -0.556575E-04 0.871656E-04 + atom # 46 + Hellmann-Feynman : -0.309272E-01 -0.178298E-01 -0.192834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433812E-06 -0.930022E-07 -0.151742E-02 + Hartree pot. SCF incomplete : 0.199970E-07 -0.766955E-08 -0.225463E-05 + Pulay + GGA : 0.286852E-01 0.164901E-01 0.165082E+00 + Van der Waals : 0.173284E-05 0.167201E-05 -0.328004E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.224071E-02 -0.133814E-02 -0.325522E-01 + atom # 47 + Hellmann-Feynman : 0.798997E-02 0.464834E-02 -0.757776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.430113E-05 -0.128404E-05 0.197238E-04 + Hartree pot. SCF incomplete : -0.482142E-06 -0.260520E-06 -0.169824E-05 + Pulay + GGA : -0.683859E-02 -0.399347E-02 0.713907E+00 + Van der Waals : -0.180910E-04 -0.105668E-04 -0.463005E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.112850E-02 0.642761E-03 -0.443132E-01 + atom # 48 + Hellmann-Feynman : 0.328646E-01 0.140753E-01 0.537516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.159773E-04 -0.103697E-04 0.884005E-04 + Hartree pot. SCF incomplete : 0.108177E-05 0.132629E-05 0.407253E-06 + Pulay + GGA : -0.328671E-01 -0.142997E-01 -0.536814E+00 + Van der Waals : 0.460758E-05 0.550332E-04 -0.443371E-03 + ---------------------------------------------------------------- + Total forces( 48) : 0.192396E-04 -0.178394E-03 0.347471E-03 + atom # 49 + Hellmann-Feynman : -0.230692E-01 -0.132427E-01 0.461989E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.680860E-05 -0.350588E-05 0.205746E-03 + Hartree pot. SCF incomplete : -0.446061E-06 -0.290310E-06 0.550518E-06 + Pulay + GGA : 0.229415E-01 0.131792E-01 -0.461648E+00 + Van der Waals : 0.789232E-04 0.410298E-04 -0.235460E-03 + ---------------------------------------------------------------- + Total forces( 49) : -0.559789E-04 -0.263013E-04 0.311706E-03 + atom # 50 + Hellmann-Feynman : 0.959329E-01 0.554352E-01 -0.467416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914641E-05 -0.517038E-05 -0.116258E-03 + Hartree pot. SCF incomplete : -0.278733E-05 -0.160001E-05 -0.962446E-06 + Pulay + GGA : -0.959455E-01 -0.554317E-01 0.467248E+00 + Van der Waals : -0.507530E-04 -0.315706E-04 0.485684E-03 + ---------------------------------------------------------------- + Total forces( 50) : -0.751997E-04 -0.348053E-04 0.200016E-03 + atom # 51 + Hellmann-Feynman : -0.549280E-01 0.109196E+00 0.593216E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.728119E-05 0.942283E-05 0.256315E-03 + Hartree pot. SCF incomplete : -0.101979E-05 -0.175754E-05 -0.225506E-05 + Pulay + GGA : 0.550872E-01 -0.109237E+00 -0.593754E+00 + Van der Waals : 0.105585E-03 -0.105296E-03 0.314827E-03 + ---------------------------------------------------------------- + Total forces( 51) : 0.271067E-03 -0.139362E-03 0.301729E-04 + atom # 52 + Hellmann-Feynman : 0.439655E-01 0.255080E-01 -0.464227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184710E-04 0.975094E-05 -0.294872E-03 + Hartree pot. SCF incomplete : -0.739290E-06 -0.400966E-06 -0.842711E-06 + Pulay + GGA : -0.440989E-01 -0.255604E-01 0.465047E+00 + Van der Waals : 0.536850E-04 0.209779E-04 0.178708E-03 + ---------------------------------------------------------------- + Total forces( 52) : -0.620437E-04 -0.220990E-04 0.702742E-03 + atom # 53 + Hellmann-Feynman : 0.316653E-01 0.183444E-01 0.178336E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.477663E-05 0.151624E-05 -0.149443E-03 + Hartree pot. SCF incomplete : 0.177136E-05 0.101041E-05 -0.171928E-05 + Pulay + GGA : -0.316550E-01 -0.183185E-01 -0.178093E+00 + Van der Waals : 0.142292E-05 -0.541470E-05 -0.104166E-03 + ---------------------------------------------------------------- + Total forces( 53) : 0.183038E-04 0.230736E-04 -0.123477E-04 + atom # 54 + Hellmann-Feynman : -0.792299E-01 0.716724E-01 -0.141855E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.871697E-04 0.307195E-04 0.633973E-02 + Hartree pot. SCF incomplete : -0.102886E-05 0.860910E-06 0.555407E-05 + Pulay + GGA : 0.792358E-01 -0.710368E-01 0.142679E+02 + Van der Waals : 0.320343E-03 -0.247852E-03 -0.885066E-01 + ---------------------------------------------------------------- + Total forces( 54) : 0.237988E-03 0.419383E-03 0.241241E-03 + atom # 55 + Hellmann-Feynman : 0.259028E-01 0.148438E-01 0.190759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.348049E-04 -0.211179E-04 0.200872E-02 + Hartree pot. SCF incomplete : -0.312102E-06 -0.167853E-06 -0.481535E-05 + Pulay + GGA : -0.257535E-01 -0.147301E-01 -0.195160E+00 + Van der Waals : 0.169472E-04 -0.340082E-06 0.295866E-02 + ---------------------------------------------------------------- + Total forces( 55) : 0.131127E-03 0.921327E-04 0.561837E-03 + atom # 56 + Hellmann-Feynman : -0.413568E-01 -0.241472E-01 -0.174964E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.555210E-03 0.330624E-03 -0.662317E-02 + Hartree pot. SCF incomplete : 0.561856E-06 0.347509E-06 -0.826184E-05 + Pulay + GGA : 0.408985E-01 0.238228E-01 0.181491E+01 + Van der Waals : 0.159651E-03 0.156100E-03 -0.581439E-01 + ---------------------------------------------------------------- + Total forces( 56) : 0.257076E-03 0.162680E-03 0.492662E-03 + atom # 57 + Hellmann-Feynman : 0.472642E-01 -0.143230E+00 0.197645E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.914514E-04 0.252430E-03 0.489651E-02 + Hartree pot. SCF incomplete : 0.932736E-06 -0.342771E-06 -0.177039E-05 + Pulay + GGA : -0.449515E-01 0.137154E+00 -0.198573E+01 + Van der Waals : 0.270059E-04 -0.184410E-04 0.585366E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.224918E-02 -0.584266E-02 0.541523E-01 + atom # 58 + Hellmann-Feynman : 0.102518E+00 -0.879976E-01 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.606782E-03 0.356958E-03 -0.200938E-02 + Hartree pot. SCF incomplete : 0.190131E-05 -0.101773E-05 0.377938E-05 + Pulay + GGA : -0.989371E-01 0.838320E-01 -0.144291E+02 + Van der Waals : 0.180791E-04 -0.181479E-04 0.884828E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.299454E-02 -0.382779E-02 0.205693E-01 + atom # 59 + Hellmann-Feynman : -0.536538E-01 -0.524439E-01 -0.106453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.234954E-04 0.647021E-06 -0.999869E-04 + Hartree pot. SCF incomplete : -0.500593E-06 -0.242908E-06 0.299647E-05 + Pulay + GGA : 0.536547E-01 0.523854E-01 0.106462E+00 + Van der Waals : 0.137471E-04 0.259211E-04 0.222845E-03 + ---------------------------------------------------------------- + Total forces( 59) : 0.377300E-04 -0.321777E-04 0.135266E-03 + atom # 60 + Hellmann-Feynman : 0.303686E-01 -0.468750E-01 -0.207199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171067E-05 -0.290723E-04 -0.153540E-02 + Hartree pot. SCF incomplete : -0.180248E-06 -0.315251E-06 -0.182851E-05 + Pulay + GGA : -0.299228E-01 0.450942E-01 0.176809E+00 + Van der Waals : 0.552166E-05 -0.420651E-05 -0.326752E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.449389E-03 -0.181439E-02 -0.351956E-01 + atom # 61 + Hellmann-Feynman : 0.535743E-01 -0.353351E-01 -0.667514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250750E-05 0.139215E-05 0.583215E-05 + Hartree pot. SCF incomplete : -0.231996E-07 0.461330E-07 -0.158015E-05 + Pulay + GGA : -0.517852E-01 0.357978E-01 0.625213E+00 + Van der Waals : -0.129262E-04 0.103075E-05 -0.489904E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.177361E-02 0.465216E-03 -0.427863E-01 + atom # 62 + Hellmann-Feynman : -0.847200E-01 -0.213137E-01 0.496967E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.471272E-05 0.423080E-05 0.113783E-03 + Hartree pot. SCF incomplete : 0.350962E-05 0.249103E-05 0.112257E-05 + Pulay + GGA : 0.849410E-01 0.210172E-01 -0.496801E+00 + Van der Waals : 0.652840E-04 0.254912E-04 -0.427436E-03 + ---------------------------------------------------------------- + Total forces( 62) : 0.294477E-03 -0.264243E-03 -0.147175E-03 + atom # 63 + Hellmann-Feynman : 0.263450E-02 0.153419E-01 0.452678E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153685E-04 0.524438E-05 0.173066E-03 + Hartree pot. SCF incomplete : -0.306710E-06 -0.104254E-05 -0.305211E-06 + Pulay + GGA : -0.260548E-02 -0.154807E-01 -0.452392E+00 + Van der Waals : 0.366052E-04 0.227454E-04 -0.157550E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.499487E-04 -0.111832E-03 0.300836E-03 + atom # 64 + Hellmann-Feynman : 0.374237E-02 -0.601655E-01 -0.454013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.482058E-05 -0.175784E-05 -0.122064E-03 + Hartree pot. SCF incomplete : 0.897173E-06 0.334065E-06 0.144221E-05 + Pulay + GGA : -0.359901E-02 0.599692E-01 0.453952E+00 + Van der Waals : 0.257443E-05 0.498778E-04 0.372973E-03 + ---------------------------------------------------------------- + Total forces( 64) : 0.142004E-03 -0.147849E-03 0.191847E-03 + atom # 65 + Hellmann-Feynman : 0.697832E-01 0.648235E-01 0.782248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176395E-04 0.253192E-04 0.349748E-03 + Hartree pot. SCF incomplete : -0.173325E-06 0.267628E-06 -0.268921E-05 + Pulay + GGA : -0.694622E-01 -0.649479E-01 -0.783918E+00 + Van der Waals : -0.116298E-03 0.162828E-03 0.491050E-03 + ---------------------------------------------------------------- + Total forces( 65) : 0.186896E-03 0.639455E-04 -0.831083E-03 + atom # 66 + Hellmann-Feynman : 0.449562E-01 -0.356524E-01 -0.490334E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.539686E-05 0.107722E-04 -0.229073E-03 + Hartree pot. SCF incomplete : -0.314073E-06 0.973931E-07 -0.129610E-05 + Pulay + GGA : -0.447428E-01 0.353358E-01 0.490611E+00 + Van der Waals : 0.154619E-04 0.138693E-03 0.241804E-03 + ---------------------------------------------------------------- + Total forces( 66) : 0.223126E-03 -0.167086E-03 0.287916E-03 + atom # 67 + Hellmann-Feynman : -0.144490E-01 -0.112721E+00 0.151740E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.768063E-05 -0.160637E-04 -0.128989E-03 + Hartree pot. SCF incomplete : 0.444038E-05 0.461077E-05 -0.157130E-05 + Pulay + GGA : 0.148491E-01 0.112326E+00 -0.151929E+00 + Van der Waals : 0.214425E-04 0.185392E-03 0.214363E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.418276E-03 -0.221561E-03 -0.105396E-03 + atom # 68 + Hellmann-Feynman : -0.226641E+00 0.341699E+00 -0.145667E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314893E-03 0.207382E-02 0.444227E-02 + Hartree pot. SCF incomplete : 0.227685E-06 0.149269E-05 0.420378E-05 + Pulay + GGA : 0.230274E+00 -0.348818E+00 0.146448E+02 + Van der Waals : -0.442006E-02 0.564204E-02 -0.830547E-01 + ---------------------------------------------------------------- + Total forces( 68) : -0.471774E-03 0.598282E-03 -0.540286E-03 + atom # 69 + Hellmann-Feynman : -0.110088E+00 0.170762E+00 0.265497E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118789E-05 -0.214628E-04 0.183933E-02 + Hartree pot. SCF incomplete : 0.258812E-06 -0.405275E-06 -0.621772E-05 + Pulay + GGA : 0.110204E+00 -0.170537E+00 -0.270511E+00 + Van der Waals : 0.234830E-03 -0.129371E-03 0.248320E-02 + ---------------------------------------------------------------- + Total forces( 69) : 0.349732E-03 0.738764E-04 -0.697732E-03 + atom # 70 + Hellmann-Feynman : -0.694310E-01 0.713762E-01 -0.211067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119794E-02 0.434550E-03 -0.697944E-02 + Hartree pot. SCF incomplete : 0.294590E-06 0.779651E-07 -0.608366E-05 + Pulay + GGA : 0.679822E-01 -0.715939E-01 0.217542E+01 + Van der Waals : 0.120782E-03 0.758019E-04 -0.579938E-01 + ---------------------------------------------------------------- + Total forces( 70) : -0.129788E-03 0.292683E-03 -0.224689E-03 + atom # 71 + Hellmann-Feynman : 0.104986E+00 -0.604194E-01 0.196079E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102582E-03 0.403159E-04 0.460098E-02 + Hartree pot. SCF incomplete : 0.491464E-06 0.431956E-06 -0.599025E-06 + Pulay + GGA : -0.102557E+00 0.590179E-01 -0.197154E+01 + Van der Waals : 0.153530E-04 -0.101105E-04 0.584634E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.234256E-02 -0.137080E-02 0.523200E-01 + atom # 72 + Hellmann-Feynman : 0.103221E+00 -0.595742E-01 0.143916E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.588651E-03 0.298889E-03 -0.993554E-03 + Hartree pot. SCF incomplete : 0.196806E-05 -0.975732E-06 0.171727E-05 + Pulay + GGA : -0.978869E-01 0.564846E-01 -0.144527E+02 + Van der Waals : 0.211914E-04 -0.122991E-04 0.885458E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.476860E-02 -0.280393E-02 0.264253E-01 + atom # 73 + Hellmann-Feynman : 0.135177E+00 -0.781473E-01 -0.458995E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.315130E-04 -0.172891E-04 -0.139325E-03 + Hartree pot. SCF incomplete : -0.166663E-06 -0.824376E-07 0.267649E-05 + Pulay + GGA : -0.135095E+00 0.781010E-01 0.458976E-01 + Van der Waals : -0.108322E-03 0.637232E-04 0.276756E-03 + ---------------------------------------------------------------- + Total forces( 73) : 0.426749E-05 0.397351E-07 0.138231E-03 + atom # 74 + Hellmann-Feynman : 0.116493E-01 -0.814205E-01 -0.183859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156385E-04 -0.129894E-04 -0.155142E-02 + Hartree pot. SCF incomplete : -0.115757E-08 -0.375054E-06 -0.260390E-05 + Pulay + GGA : -0.105599E-01 0.780075E-01 0.152133E+00 + Van der Waals : 0.425512E-05 -0.348633E-05 -0.325499E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.110924E-02 -0.342989E-02 -0.365354E-01 + atom # 75 + Hellmann-Feynman : 0.877416E-02 -0.512352E-02 -0.645170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.174366E-04 -0.874806E-05 -0.491336E-05 + Hartree pot. SCF incomplete : 0.665099E-06 -0.553059E-06 -0.113261E-05 + Pulay + GGA : -0.787717E-02 0.459602E-02 0.601066E+00 + Van der Waals : 0.240956E-04 -0.137544E-04 -0.513986E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.939187E-03 -0.550554E-03 -0.446242E-01 + atom # 76 + Hellmann-Feynman : 0.102083E-02 -0.531882E-03 0.532807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110742E-04 -0.629312E-05 0.114162E-03 + Hartree pot. SCF incomplete : 0.107396E-05 0.705633E-07 0.101292E-06 + Pulay + GGA : -0.828224E-03 0.435367E-03 -0.533186E+00 + Van der Waals : -0.154979E-04 0.966491E-05 -0.414970E-03 + ---------------------------------------------------------------- + Total forces( 76) : 0.189256E-03 -0.930732E-04 -0.679279E-03 + atom # 77 + Hellmann-Feynman : -0.368912E-02 -0.356372E-01 0.497469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.924022E-05 -0.247634E-05 0.206243E-03 + Hartree pot. SCF incomplete : -0.853070E-06 0.581536E-06 -0.160310E-06 + Pulay + GGA : 0.372468E-02 0.355097E-01 -0.497312E+00 + Van der Waals : -0.121926E-04 0.453937E-04 -0.209051E-03 + ---------------------------------------------------------------- + Total forces( 77) : 0.132746E-04 -0.839635E-04 0.153363E-03 + atom # 78 + Hellmann-Feynman : -0.386142E-01 0.223641E-01 -0.505665E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.646649E-05 0.388703E-05 -0.140951E-03 + Hartree pot. SCF incomplete : 0.707373E-06 0.256592E-06 0.168957E-05 + Pulay + GGA : 0.388245E-01 -0.224763E-01 0.505338E+00 + Van der Waals : -0.118600E-04 0.762666E-05 0.458090E-03 + ---------------------------------------------------------------- + Total forces( 78) : 0.192659E-03 -0.100492E-03 -0.873652E-05 + atom # 79 + Hellmann-Feynman : 0.174392E+00 -0.100775E+00 0.662258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.861592E-05 0.811361E-05 0.352317E-03 + Hartree pot. SCF incomplete : -0.256548E-05 0.442252E-06 -0.217475E-05 + Pulay + GGA : -0.174142E+00 0.100606E+00 -0.665372E+00 + Van der Waals : -0.170369E-03 0.137694E-03 0.214875E-03 + ---------------------------------------------------------------- + Total forces( 79) : 0.681420E-04 -0.220408E-04 -0.254884E-02 + atom # 80 + Hellmann-Feynman : -0.173503E-01 0.554327E-01 -0.514631E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105181E-04 0.215935E-04 -0.244702E-03 + Hartree pot. SCF incomplete : -0.165260E-06 -0.839616E-07 -0.149921E-05 + Pulay + GGA : 0.175885E-01 -0.556856E-01 0.513662E+00 + Van der Waals : 0.717624E-05 -0.496168E-05 0.259714E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.255714E-03 -0.236380E-03 -0.955172E-03 + atom # 81 + Hellmann-Feynman : -0.523009E-01 0.302845E-01 0.901044E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154633E-04 0.910260E-05 -0.164747E-03 + Hartree pot. SCF incomplete : 0.626282E-05 0.118681E-05 -0.102515E-05 + Pulay + GGA : 0.528050E-01 -0.305818E-01 -0.915415E-01 + Van der Waals : 0.334907E-04 -0.263279E-06 0.196390E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.528391E-03 -0.287280E-03 -0.140649E-02 + atom # 82 + Hellmann-Feynman : -0.456191E+01 0.263423E+01 -0.523836E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107823E-01 -0.619643E-02 0.167507E-01 + Hartree pot. SCF incomplete : -0.651039E-06 0.635444E-06 0.104668E-05 + Pulay + GGA : 0.455186E+01 -0.262845E+01 0.530957E+01 + Van der Waals : -0.259480E-03 0.160819E-03 -0.861374E-01 + ---------------------------------------------------------------- + Total forces( 82) : 0.475158E-03 -0.259401E-03 0.183097E-02 + atom # 83 + Hellmann-Feynman : 0.202939E+00 -0.204768E+00 0.248958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198648E-03 0.246423E-04 0.205521E-02 + Hartree pot. SCF incomplete : 0.332619E-06 0.271402E-06 -0.665532E-05 + Pulay + GGA : -0.203218E+00 0.204858E+00 -0.255021E+00 + Van der Waals : -0.283043E-03 0.519820E-03 0.284172E-02 + ---------------------------------------------------------------- + Total forces( 83) : -0.362934E-03 0.635051E-03 -0.117367E-02 + atom # 84 + Hellmann-Feynman : -0.789853E+00 0.455800E+00 -0.120361E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200550E-03 -0.917596E-04 -0.465956E-02 + Hartree pot. SCF incomplete : 0.826702E-07 0.431217E-06 -0.360015E-05 + Pulay + GGA : 0.789886E+00 -0.455852E+00 0.126222E+01 + Van der Waals : -0.135489E-02 0.801865E-03 -0.538141E-01 + ---------------------------------------------------------------- + Total forces( 84) : -0.112075E-02 0.658784E-03 0.131956E-03 + atom # 85 + Hellmann-Feynman : 0.146869E+00 0.848842E-01 0.194702E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311863E-03 -0.198799E-03 0.486916E-02 + Hartree pot. SCF incomplete : 0.938136E-06 0.553683E-06 -0.643676E-06 + Pulay + GGA : -0.140492E+00 -0.812021E-01 -0.195840E+01 + Van der Waals : 0.286683E-04 -0.295129E-04 0.584990E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.609497E-02 0.345437E-02 0.519862E-01 + atom # 86 + Hellmann-Feynman : 0.149487E+00 -0.208792E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.706465E-03 -0.208535E-03 -0.123417E-02 + Hartree pot. SCF incomplete : 0.203847E-05 0.972015E-06 0.414028E-05 + Pulay + GGA : -0.142602E+00 0.204327E-01 -0.145038E+02 + Van der Waals : 0.296509E-04 0.309939E-04 0.885244E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.621036E-02 -0.623116E-03 0.253461E-01 + atom # 87 + Hellmann-Feynman : -0.151864E-02 -0.810377E-03 -0.832569E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281023E-04 0.169606E-04 -0.109113E-03 + Hartree pot. SCF incomplete : -0.462873E-06 -0.288578E-06 0.298734E-05 + Pulay + GGA : 0.158115E-02 0.848938E-03 0.832724E-01 + Van der Waals : -0.323874E-04 -0.189312E-04 0.231603E-03 + ---------------------------------------------------------------- + Total forces( 87) : 0.577624E-04 0.363021E-04 0.140941E-03 + atom # 88 + Hellmann-Feynman : 0.761365E-01 0.304836E-01 -0.184040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192225E-04 -0.677726E-05 -0.155160E-02 + Hartree pot. SCF incomplete : 0.515174E-07 0.186264E-06 -0.335552E-05 + Pulay + GGA : -0.726799E-01 -0.297827E-01 0.152308E+00 + Van der Waals : 0.444160E-05 -0.284612E-05 -0.325407E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.348035E-02 0.691503E-03 -0.365414E-01 + atom # 89 + Hellmann-Feynman : 0.538016E-01 -0.122478E-01 -0.646403E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.268462E-04 0.133378E-04 0.881401E-06 + Hartree pot. SCF incomplete : 0.541629E-06 0.154512E-06 -0.936288E-06 + Pulay + GGA : -0.522355E-01 0.114143E-01 0.604686E+00 + Van der Waals : -0.799489E-05 -0.520295E-05 -0.507068E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.158545E-02 -0.825127E-03 -0.422234E-01 + atom # 90 + Hellmann-Feynman : -0.759947E-01 -0.439116E-01 0.515369E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100762E-04 0.581487E-05 0.124084E-03 + Hartree pot. SCF incomplete : 0.690476E-05 0.405398E-05 0.452313E-05 + Pulay + GGA : 0.761840E-01 0.440271E-01 -0.515228E+00 + Van der Waals : 0.345377E-04 0.236460E-04 -0.466938E-03 + ---------------------------------------------------------------- + Total forces( 90) : 0.240733E-03 0.149003E-03 -0.197321E-03 + atom # 91 + Hellmann-Feynman : 0.289434E-01 0.210061E-01 0.497514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197179E-05 0.100129E-04 0.206036E-03 + Hartree pot. SCF incomplete : -0.196288E-05 -0.313829E-06 -0.587073E-06 + Pulay + GGA : -0.288058E-01 -0.209648E-01 -0.497358E+00 + Van der Waals : -0.454569E-04 -0.997541E-05 -0.208294E-03 + ---------------------------------------------------------------- + Total forces( 91) : 0.881174E-04 0.409923E-04 0.153107E-03 + atom # 92 + Hellmann-Feynman : -0.166588E-01 -0.644262E-01 -0.486282E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.749149E-05 0.111596E-04 -0.123188E-03 + Hartree pot. SCF incomplete : 0.382262E-05 -0.201641E-05 0.494810E-05 + Pulay + GGA : 0.169037E-01 0.644478E-01 0.486277E+00 + Van der Waals : -0.112887E-04 0.405005E-04 0.404471E-03 + ---------------------------------------------------------------- + Total forces( 92) : 0.229947E-03 0.712985E-04 0.280861E-03 + atom # 93 + Hellmann-Feynman : 0.532059E-01 0.305236E-01 0.801390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102901E-04 -0.751278E-05 0.263391E-03 + Hartree pot. SCF incomplete : 0.469394E-06 0.270482E-06 -0.404617E-05 + Pulay + GGA : -0.531236E-01 -0.304647E-01 -0.803549E+00 + Van der Waals : -0.287369E-03 -0.168941E-03 0.388434E-03 + ---------------------------------------------------------------- + Total forces( 93) : -0.214913E-03 -0.117226E-03 -0.151170E-02 + atom # 94 + Hellmann-Feynman : -0.567468E-01 -0.127076E-01 -0.514584E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127373E-04 -0.203705E-04 -0.245573E-03 + Hartree pot. SCF incomplete : -0.508818E-05 0.552830E-06 -0.126136E-05 + Pulay + GGA : 0.570968E-01 0.126460E-01 0.513608E+00 + Van der Waals : 0.121808E-04 0.185559E-05 0.268596E-03 + ---------------------------------------------------------------- + Total forces( 94) : 0.344286E-03 -0.795989E-04 -0.953623E-03 + atom # 95 + Hellmann-Feynman : -0.398245E-02 -0.283745E-01 0.181874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119652E-04 -0.257071E-05 -0.173242E-03 + Hartree pot. SCF incomplete : -0.117108E-04 0.608219E-05 0.459962E-05 + Pulay + GGA : 0.426303E-02 0.283381E-01 -0.182360E+00 + Van der Waals : -0.111455E-03 -0.844688E-04 0.181663E-03 + ---------------------------------------------------------------- + Total forces( 95) : 0.169385E-03 -0.117331E-03 -0.473101E-03 + atom # 96 + Hellmann-Feynman : -0.993742E+00 -0.572837E+00 -0.137271E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510130E-02 -0.289663E-02 0.586621E-02 + Hartree pot. SCF incomplete : -0.773793E-06 -0.462482E-06 0.109077E-05 + Pulay + GGA : 0.100987E+01 0.582048E+00 0.137974E+02 + Van der Waals : -0.984233E-02 -0.561818E-02 -0.793885E-01 + ---------------------------------------------------------------- + Total forces( 96) : 0.118697E-02 0.694970E-03 -0.325382E-02 + atom # 97 + Hellmann-Feynman : 0.278701E+00 -0.734377E-01 0.249183E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.828763E-04 -0.182836E-03 0.205038E-02 + Hartree pot. SCF incomplete : -0.317382E-06 -0.295546E-06 -0.585959E-05 + Pulay + GGA : -0.278910E+00 0.736034E-01 -0.255248E+00 + Van der Waals : -0.592020E-03 0.355726E-04 0.283269E-02 + ---------------------------------------------------------------- + Total forces( 97) : -0.719330E-03 0.182009E-04 -0.118757E-02 + atom # 98 + Hellmann-Feynman : -0.245028E+00 -0.278666E-01 -0.198512E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.624189E-03 -0.181239E-02 -0.844308E-02 + Hartree pot. SCF incomplete : 0.531305E-09 0.222941E-06 -0.450825E-05 + Pulay + GGA : 0.246258E+00 0.299192E-01 0.204874E+01 + Van der Waals : -0.400055E-03 -0.447189E-03 -0.573307E-01 + ---------------------------------------------------------------- + Total forces( 98) : 0.205750E-03 -0.206821E-03 -0.215638E-02 + atom # 99 + Hellmann-Feynman : 0.100457E+00 0.112922E+00 0.197642E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189768E-03 -0.234036E-03 0.489625E-02 + Hartree pot. SCF incomplete : 0.673328E-06 0.574877E-06 -0.209308E-05 + Pulay + GGA : -0.963538E-01 -0.107878E+00 -0.198570E+01 + Van der Waals : 0.407818E-04 -0.366740E-04 0.585354E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.395520E-02 0.477389E-02 0.541526E-01 + atom # 100 + Hellmann-Feynman : 0.567281E-01 0.139925E+00 0.144415E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.498271E-03 -0.568178E-03 -0.123407E-02 + Hartree pot. SCF incomplete : 0.186857E-05 0.128746E-05 0.417701E-05 + Pulay + GGA : -0.536675E-01 -0.133740E+00 -0.145035E+02 + Van der Waals : 0.388086E-05 0.739088E-04 0.885237E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.256801E-02 0.569256E-02 0.253320E-01 + atom # 101 + Hellmann-Feynman : 0.721001E-01 -0.201019E-01 -0.106495E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113353E-04 0.211132E-04 -0.100125E-03 + Hartree pot. SCF incomplete : -0.100059E-06 -0.338322E-06 0.301104E-05 + Pulay + GGA : -0.720504E-01 0.201350E-01 0.106502E+00 + Van der Waals : -0.261472E-04 0.339354E-06 0.227286E-03 + ---------------------------------------------------------------- + Total forces( 101) : 0.120929E-04 0.541989E-04 0.137480E-03 + atom # 102 + Hellmann-Feynman : 0.645186E-01 0.506029E-01 -0.184021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.361026E-05 0.202232E-04 -0.155159E-02 + Hartree pot. SCF incomplete : 0.169447E-06 -0.603724E-07 -0.337144E-05 + Pulay + GGA : -0.621456E-01 -0.480236E-01 0.152291E+00 + Van der Waals : 0.364219E-06 0.464436E-05 -0.325421E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.237713E-02 0.260412E-02 -0.365395E-01 + atom # 103 + Hellmann-Feynman : 0.163262E-01 0.527262E-01 -0.646432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237843E-04 0.185431E-04 0.738087E-06 + Hartree pot. SCF incomplete : 0.409001E-06 0.408316E-06 -0.925595E-06 + Pulay + GGA : -0.162535E-01 -0.509730E-01 0.604711E+00 + Van der Waals : -0.855745E-05 -0.390710E-05 -0.507304E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.882751E-04 0.176822E-02 -0.422276E-01 + atom # 104 + Hellmann-Feynman : 0.607729E-01 -0.624931E-01 0.496955E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.542735E-05 0.208378E-05 0.112903E-03 + Hartree pot. SCF incomplete : -0.112535E-04 -0.751045E-05 -0.619469E-05 + Pulay + GGA : -0.606183E-01 0.628512E-01 -0.496782E+00 + Van der Waals : -0.479950E-04 0.470931E-04 -0.426698E-03 + ---------------------------------------------------------------- + Total forces( 104) : 0.899060E-04 0.399756E-03 -0.146118E-03 + atom # 105 + Hellmann-Feynman : 0.327522E-01 0.145873E-01 0.497501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.731587E-05 -0.649147E-05 0.205940E-03 + Hartree pot. SCF incomplete : -0.124973E-05 -0.154840E-05 -0.632830E-06 + Pulay + GGA : -0.326544E-01 -0.144837E-01 -0.497347E+00 + Van der Waals : -0.310942E-04 -0.303455E-04 -0.206650E-03 + ---------------------------------------------------------------- + Total forces( 105) : 0.727645E-04 0.651640E-04 0.152885E-03 + atom # 106 + Hellmann-Feynman : -0.641904E-01 0.176927E-01 -0.486084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.573487E-05 -0.124605E-04 -0.123305E-03 + Hartree pot. SCF incomplete : 0.110102E-06 0.426715E-05 0.496860E-05 + Pulay + GGA : 0.643265E-01 -0.174895E-01 0.486078E+00 + Van der Waals : 0.280924E-04 -0.219708E-04 0.404742E-03 + ---------------------------------------------------------------- + Total forces( 106) : 0.170072E-03 0.173055E-03 0.279590E-03 + atom # 107 + Hellmann-Feynman : -0.911153E-01 0.279918E-01 0.782242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.108340E-04 -0.233442E-04 0.351668E-03 + Hartree pot. SCF incomplete : 0.140649E-05 0.403075E-05 -0.864838E-05 + Pulay + GGA : 0.910473E-01 -0.276130E-01 -0.783932E+00 + Van der Waals : -0.580975E-04 -0.208150E-03 0.514675E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.135563E-03 0.151298E-03 -0.832119E-03 + atom # 108 + Hellmann-Feynman : -0.392699E-01 -0.427748E-01 -0.514543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.233182E-04 -0.176004E-05 -0.245670E-03 + Hartree pot. SCF incomplete : -0.216971E-05 -0.475738E-05 -0.128001E-05 + Pulay + GGA : 0.393747E-01 0.431216E-01 0.513572E+00 + Van der Waals : 0.849697E-05 0.124275E-04 0.263811E-03 + ---------------------------------------------------------------- + Total forces( 108) : 0.878119E-04 0.352655E-03 -0.954450E-03 + atom # 109 + Hellmann-Feynman : -0.266505E-01 0.107004E-01 0.181941E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.598431E-05 0.948745E-05 -0.172612E-03 + Hartree pot. SCF incomplete : -0.769227E-06 -0.131584E-04 0.463339E-05 + Pulay + GGA : 0.267371E-01 -0.104236E-01 -0.182424E+00 + Van der Waals : -0.120014E-03 -0.541986E-04 0.177520E-03 + ---------------------------------------------------------------- + Total forces( 109) : -0.281762E-04 0.218984E-03 -0.473103E-03 + atom # 110 + Hellmann-Feynman : -0.183017E+00 -0.367402E+00 -0.145678E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189458E-02 -0.747421E-03 0.447102E-02 + Hartree pot. SCF incomplete : -0.137642E-05 -0.110903E-05 0.313020E-05 + Pulay + GGA : 0.187350E+00 0.374306E+00 0.146457E+02 + Van der Waals : -0.269411E-02 -0.684757E-02 -0.829082E-01 + ---------------------------------------------------------------- + Total forces( 110) : -0.257287E-03 -0.692404E-03 -0.547745E-03 + atom # 111 + Hellmann-Feynman : 0.760727E-01 0.277654E+00 0.249111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116102E-03 0.163668E-03 0.206065E-02 + Hartree pot. SCF incomplete : -0.429357E-06 -0.161545E-06 -0.581650E-05 + Pulay + GGA : -0.760207E-01 -0.277909E+00 -0.255187E+00 + Van der Waals : -0.290591E-03 -0.521535E-03 0.283992E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.355145E-03 -0.612690E-03 -0.118192E-02 + atom # 112 + Hellmann-Feynman : -0.146439E+00 -0.198562E+00 -0.198553E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189389E-02 0.375693E-03 -0.845035E-02 + Hartree pot. SCF incomplete : 0.203078E-06 -0.120947E-06 -0.451929E-05 + Pulay + GGA : 0.148870E+00 0.198554E+00 0.204916E+01 + Van der Waals : -0.631159E-03 -0.641000E-04 -0.573383E-01 + ---------------------------------------------------------------- + Total forces( 112) : -0.936846E-04 0.304108E-03 -0.215954E-02 + atom # 113 + Hellmann-Feynman : -0.492776E-05 0.183117E+00 0.187041E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287416E-07 -0.305914E-03 0.539449E-02 + Hartree pot. SCF incomplete : 0.417785E-06 0.353964E-06 -0.207767E-05 + Pulay + GGA : 0.377060E-05 -0.176829E+00 -0.188043E+01 + Van der Waals : 0.387415E-04 -0.447710E-04 0.586013E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.379734E-04 0.593705E-02 0.539705E-01 + atom # 114 + Hellmann-Feynman : 0.253665E-01 0.132891E+00 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.414408E-04 -0.765467E-03 -0.200965E-02 + Hartree pot. SCF incomplete : 0.440580E-06 0.218737E-05 0.480445E-05 + Pulay + GGA : -0.235499E-01 -0.127710E+00 -0.144291E+02 + Van der Waals : -0.331512E-04 0.904496E-04 0.884808E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.174241E-02 0.450834E-02 0.205696E-01 + atom # 115 + Hellmann-Feynman : -0.945262E-06 0.184460E-01 -0.153806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.101487E-07 -0.155372E-04 -0.877336E-04 + Hartree pot. SCF incomplete : -0.371192E-06 0.204772E-06 0.278576E-05 + Pulay + GGA : 0.158844E-05 -0.183864E-01 0.153691E+00 + Van der Waals : -0.297514E-08 -0.536009E-04 0.282688E-03 + ---------------------------------------------------------------- + Total forces( 115) : 0.258866E-06 -0.932110E-05 0.820551E-04 + atom # 116 + Hellmann-Feynman : -0.330538E-04 0.143389E+00 -0.206225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616842E-08 0.275946E-06 -0.155167E-02 + Hartree pot. SCF incomplete : -0.161085E-06 -0.176220E-06 -0.271977E-05 + Pulay + GGA : 0.318245E-04 -0.139038E+00 0.174650E+00 + Van der Waals : -0.207028E-06 0.978007E-05 -0.325918E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.159125E-05 0.436098E-02 -0.363886E-01 + atom # 117 + Hellmann-Feynman : 0.393001E-02 0.642052E-01 -0.667335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134120E-05 -0.978634E-06 0.558719E-05 + Hartree pot. SCF incomplete : -0.424370E-06 0.869599E-07 -0.116041E-05 + Pulay + GGA : -0.523388E-02 -0.629016E-01 0.625045E+00 + Van der Waals : 0.594554E-05 -0.100512E-04 -0.489496E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.129702E-02 0.129266E-02 -0.427757E-01 + atom # 118 + Hellmann-Feynman : 0.170838E-04 0.744520E-01 0.566878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.654507E-08 -0.108724E-04 0.986051E-04 + Hartree pot. SCF incomplete : -0.118331E-04 -0.691505E-05 -0.663933E-05 + Pulay + GGA : -0.344383E-05 -0.740762E-01 -0.566611E+00 + Van der Waals : 0.114137E-07 0.145059E-04 -0.505340E-03 + ---------------------------------------------------------------- + Total forces( 118) : 0.181172E-05 0.372540E-03 -0.146519E-03 + atom # 119 + Hellmann-Feynman : -0.333607E-05 -0.130819E-02 0.452806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.325027E-07 -0.283190E-05 0.201336E-03 + Hartree pot. SCF incomplete : -0.209420E-05 -0.106496E-05 -0.183686E-05 + Pulay + GGA : 0.729940E-05 0.146560E-02 -0.452570E+00 + Van der Waals : -0.127418E-06 -0.424441E-04 -0.264976E-03 + ---------------------------------------------------------------- + Total forces( 119) : 0.170920E-05 0.111069E-03 0.171152E-03 + atom # 120 + Hellmann-Feynman : 0.502569E-01 0.332582E-01 -0.453958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407609E-05 -0.382565E-05 -0.122288E-03 + Hartree pot. SCF incomplete : -0.256366E-05 -0.102832E-05 -0.237850E-05 + Pulay + GGA : -0.501557E-01 -0.330143E-01 0.453896E+00 + Van der Waals : -0.408148E-04 -0.280156E-04 0.371997E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.619421E-04 0.211026E-03 0.185314E-03 + atom # 121 + Hellmann-Feynman : -0.203621E-05 -0.114136E+00 0.700624E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192111E-08 -0.502058E-04 0.328072E-03 + Hartree pot. SCF incomplete : 0.451573E-05 -0.127243E-05 -0.806848E-05 + Pulay + GGA : -0.289127E-05 0.114232E+00 -0.701305E+00 + Van der Waals : -0.214956E-06 0.123166E-03 0.314755E-03 + ---------------------------------------------------------------- + Total forces( 121) : -0.628632E-06 0.168501E-03 -0.470574E-04 + atom # 122 + Hellmann-Feynman : 0.208049E-04 0.179862E-01 -0.502526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.107591E-07 -0.148167E-04 -0.249690E-03 + Hartree pot. SCF incomplete : -0.131956E-04 -0.753296E-05 -0.197842E-05 + Pulay + GGA : -0.525522E-05 -0.173101E-01 0.502152E+00 + Van der Waals : 0.321703E-06 -0.685519E-05 0.260667E-03 + ---------------------------------------------------------------- + Total forces( 122) : 0.268662E-05 0.646840E-03 -0.365083E-03 + atom # 123 + Hellmann-Feynman : 0.104917E+00 0.437306E-01 0.151726E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178634E-04 0.228532E-05 -0.128102E-03 + Hartree pot. SCF incomplete : -0.347166E-05 -0.235245E-05 0.358939E-05 + Pulay + GGA : -0.104781E+00 -0.431588E-01 -0.151915E+00 + Van der Waals : -0.157398E-03 -0.867273E-04 0.212433E-03 + ---------------------------------------------------------------- + Total forces( 123) : -0.735973E-05 0.485061E-03 -0.100677E-03 + atom # 124 + Hellmann-Feynman : -0.415962E-04 -0.370732E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.657125E-06 0.242811E-05 0.668170E-02 + Hartree pot. SCF incomplete : -0.103640E-06 -0.203497E-05 0.466003E-05 + Pulay + GGA : 0.215569E-04 0.364008E-01 0.142096E+02 + Van der Waals : 0.197519E-04 0.363858E-03 -0.883670E-01 + ---------------------------------------------------------------- + Total forces( 124) : -0.104813E-05 -0.308104E-03 -0.136805E-03 + atom # 125 + Hellmann-Feynman : 0.226227E-04 -0.111789E+00 0.364920E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145082E-06 -0.129170E-03 0.208830E-02 + Hartree pot. SCF incomplete : -0.775746E-06 0.342947E-06 -0.471814E-05 + Pulay + GGA : -0.206433E-04 0.111223E+00 -0.369570E+00 + Van der Waals : -0.173177E-05 0.118429E-03 0.240686E-02 + ---------------------------------------------------------------- + Total forces( 125) : -0.673282E-06 -0.576115E-03 -0.158828E-03 + atom # 126 + Hellmann-Feynman : -0.272165E-01 -0.961245E-01 -0.211081E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.957744E-03 0.849116E-03 -0.696704E-02 + Hartree pot. SCF incomplete : 0.512805E-07 -0.273374E-06 -0.540260E-05 + Pulay + GGA : 0.281572E-01 0.949148E-01 0.217557E+01 + Van der Waals : -0.160346E-03 0.120057E-03 -0.580153E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.177323E-03 -0.240829E-03 -0.227367E-03 + atom # 127 + Hellmann-Feynman : 0.236517E-01 0.138376E-01 0.192537E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109121E-04 -0.127238E-04 0.554298E-02 + Hartree pot. SCF incomplete : 0.936721E-06 0.531059E-06 -0.319100E-05 + Pulay + GGA : -0.227770E-01 -0.133341E-01 -0.193198E+01 + Van der Waals : 0.189922E-04 -0.334426E-04 0.586462E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.905549E-03 0.457805E-03 0.575685E-01 + atom # 128 + Hellmann-Feynman : 0.202713E-04 0.244843E+00 0.141852E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.176995E-07 -0.225591E-03 -0.353500E-02 + Hartree pot. SCF incomplete : 0.512538E-06 0.111726E-05 0.771874E-05 + Pulay + GGA : -0.204627E-04 -0.237098E+00 -0.142552E+02 + Van der Waals : -0.408626E-04 0.508659E-04 0.884266E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.405592E-04 0.757171E-02 0.148927E-01 + atom # 129 + Hellmann-Feynman : -0.174231E+00 -0.100620E+00 -0.151687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287747E-04 -0.158719E-04 -0.784490E-04 + Hartree pot. SCF incomplete : -0.653490E-07 -0.526890E-07 0.261727E-05 + Pulay + GGA : 0.174138E+00 0.100569E+00 0.151530E+00 + Van der Waals : 0.113255E-03 0.671208E-04 0.221716E-03 + ---------------------------------------------------------------- + Total forces( 129) : -0.848742E-05 -0.594439E-06 -0.110377E-04 + atom # 130 + Hellmann-Feynman : 0.482436E-01 0.512070E-01 -0.157077E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.375401E-05 0.418027E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.784949E-06 -0.864873E-06 -0.250741E-05 + Pulay + GGA : -0.460162E-01 -0.500830E-01 0.130203E+00 + Van der Waals : -0.108461E-05 -0.129209E-05 -0.328196E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.222178E-02 0.112600E-02 -0.317037E-01 + atom # 131 + Hellmann-Feynman : 0.141652E-04 -0.330941E-01 -0.721868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120978E-07 0.322982E-06 -0.121010E-04 + Hartree pot. SCF incomplete : -0.680041E-07 -0.112654E-06 -0.112649E-05 + Pulay + GGA : -0.130804E-04 0.334581E-01 0.681825E+00 + Van der Waals : -0.185335E-06 -0.423337E-05 -0.465251E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.819343E-06 0.359950E-03 -0.405220E-01 + atom # 132 + Hellmann-Feynman : -0.780885E-01 -0.450018E-01 0.516627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.973506E-05 -0.514393E-05 0.118440E-03 + Hartree pot. SCF incomplete : 0.684789E-05 0.397341E-05 0.484532E-05 + Pulay + GGA : 0.780485E-01 0.449872E-01 -0.516589E+00 + Van der Waals : 0.813298E-04 0.504456E-04 -0.370502E-03 + ---------------------------------------------------------------- + Total forces( 132) : 0.384448E-04 0.346615E-04 -0.209308E-03 + atom # 133 + Hellmann-Feynman : 0.535472E-02 0.443389E-02 0.463215E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.155545E-05 0.646039E-05 0.207478E-03 + Hartree pot. SCF incomplete : -0.183140E-05 -0.725635E-07 -0.376739E-06 + Pulay + GGA : -0.537247E-02 -0.438840E-02 -0.463090E+00 + Van der Waals : -0.297155E-04 -0.317448E-04 -0.248452E-03 + ---------------------------------------------------------------- + Total forces( 133) : -0.477499E-04 0.201330E-04 0.832389E-04 + atom # 134 + Hellmann-Feynman : -0.441405E-05 -0.117275E+00 -0.434069E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132777E-07 0.840530E-05 -0.112457E-03 + Hartree pot. SCF incomplete : 0.368866E-05 -0.188308E-05 0.565918E-05 + Pulay + GGA : 0.150414E-06 0.117260E+00 0.433656E+00 + Van der Waals : 0.244522E-06 0.135560E-03 0.356689E-03 + ---------------------------------------------------------------- + Total forces( 134) : -0.343730E-06 0.127880E-03 -0.162919E-03 + atom # 135 + Hellmann-Feynman : -0.174698E-01 -0.101344E-01 0.657236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144097E-04 -0.666560E-05 0.318552E-03 + Hartree pot. SCF incomplete : 0.696822E-06 0.364063E-06 -0.375592E-05 + Pulay + GGA : 0.175711E-01 0.101923E-01 -0.658170E+00 + Van der Waals : 0.878356E-05 0.131845E-04 0.236288E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.964061E-04 0.647657E-04 -0.382707E-03 + atom # 136 + Hellmann-Feynman : -0.779269E-01 0.601050E-01 -0.537537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.338701E-05 0.151035E-04 -0.262282E-03 + Hartree pot. SCF incomplete : -0.513350E-05 0.287781E-06 -0.146984E-05 + Pulay + GGA : 0.777964E-01 -0.598221E-01 0.537435E+00 + Van der Waals : 0.105419E-03 -0.898621E-04 0.262721E-03 + ---------------------------------------------------------------- + Total forces( 136) : -0.268318E-04 0.208489E-03 -0.103338E-03 + atom # 137 + Hellmann-Feynman : 0.521179E-04 -0.173747E+00 0.190926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156818E-07 -0.170932E-04 -0.139886E-03 + Hartree pot. SCF incomplete : -0.118228E-04 0.649561E-05 0.503145E-05 + Pulay + GGA : -0.370146E-04 0.173780E+00 -0.191148E+00 + Van der Waals : -0.262924E-06 0.137203E-03 -0.405957E-04 + ---------------------------------------------------------------- + Total forces( 137) : 0.300187E-05 0.159398E-03 -0.397802E-03 + atom # 138 + Hellmann-Feynman : -0.110314E-01 -0.653135E-02 -0.143300E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921667E-04 0.942152E-04 0.552253E-02 + Hartree pot. SCF incomplete : -0.487110E-06 -0.289397E-06 0.569306E-05 + Pulay + GGA : 0.110030E-01 0.650882E-02 0.144134E+02 + Van der Waals : 0.716366E-04 0.220395E-04 -0.886746E-01 + ---------------------------------------------------------------- + Total forces( 138) : 0.134906E-03 0.934374E-04 0.281781E-03 + atom # 139 + Hellmann-Feynman : 0.370375E-01 -0.930002E-01 0.244536E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513714E-04 -0.753381E-04 0.206905E-02 + Hartree pot. SCF incomplete : -0.752474E-06 0.128350E-06 -0.489147E-05 + Pulay + GGA : -0.370425E-01 0.930980E-01 -0.249425E+00 + Van der Waals : 0.265018E-04 0.788317E-04 0.280545E-02 + ---------------------------------------------------------------- + Total forces( 139) : 0.721801E-04 0.101378E-03 -0.198850E-04 + atom # 140 + Hellmann-Feynman : 0.669362E-04 -0.534203E-01 -0.186010E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679198E-06 0.318838E-05 -0.647459E-02 + Hartree pot. SCF incomplete : -0.103361E-06 0.348822E-06 -0.817260E-05 + Pulay + GGA : -0.239529E-04 0.532602E-01 0.192477E+01 + Van der Waals : -0.451687E-04 0.207355E-03 -0.580351E-01 + ---------------------------------------------------------------- + Total forces( 140) : -0.160954E-05 0.507025E-04 0.154574E-03 + atom # 141 + Hellmann-Feynman : 0.158444E+00 -0.912926E-01 0.187051E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248943E-03 0.124600E-03 0.539444E-02 + Hartree pot. SCF incomplete : 0.504185E-06 0.181120E-06 -0.206431E-05 + Pulay + GGA : -0.152995E+00 0.881478E-01 -0.188053E+01 + Van der Waals : 0.195176E-04 -0.118677E-04 0.586013E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.521966E-02 -0.303190E-02 0.539764E-01 + atom # 142 + Hellmann-Feynman : 0.211641E+00 -0.122064E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160090E-03 0.510936E-04 -0.353604E-02 + Hartree pot. SCF incomplete : 0.124478E-05 -0.126596E-06 0.774076E-05 + Pulay + GGA : -0.204944E+00 0.118188E+00 -0.142548E+02 + Van der Waals : -0.154951E-04 0.878486E-05 0.884272E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.652234E-02 -0.381717E-02 0.148748E-01 + atom # 143 + Hellmann-Feynman : 0.161228E-01 -0.933887E-02 -0.153842E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141139E-04 0.921340E-05 -0.876546E-04 + Hartree pot. SCF incomplete : 0.147619E-07 -0.394363E-06 0.279081E-05 + Pulay + GGA : -0.160719E-01 0.931354E-02 0.153726E+00 + Van der Waals : -0.475938E-04 0.265932E-04 0.283960E-03 + ---------------------------------------------------------------- + Total forces( 143) : -0.107808E-04 0.100776E-04 0.830408E-04 + atom # 144 + Hellmann-Feynman : 0.685119E-01 0.162726E-01 -0.157111E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161394E-05 -0.502615E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.114103E-05 -0.240792E-06 -0.249785E-05 + Pulay + GGA : -0.663812E-01 -0.149638E-01 0.130236E+00 + Van der Waals : -0.228736E-05 0.298204E-07 -0.328325E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.212897E-02 0.130360E-02 -0.317063E-01 + atom # 145 + Hellmann-Feynman : -0.288328E-01 0.166767E-01 -0.721929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.748689E-06 0.183433E-05 -0.118836E-04 + Hartree pot. SCF incomplete : -0.107629E-06 -0.103197E-07 -0.111630E-05 + Pulay + GGA : 0.291550E-01 -0.168753E-01 0.681885E+00 + Van der Waals : -0.477011E-05 0.248280E-05 -0.465370E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.316656E-03 -0.194298E-03 -0.405224E-01 + atom # 146 + Hellmann-Feynman : 0.646181E-01 -0.371852E-01 0.566919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.921941E-05 0.511492E-05 0.988878E-04 + Hartree pot. SCF incomplete : -0.118999E-04 -0.690099E-05 -0.674308E-05 + Pulay + GGA : -0.643001E-01 0.370279E-01 -0.566653E+00 + Van der Waals : 0.214404E-04 -0.745811E-05 -0.501569E-03 + ---------------------------------------------------------------- + Total forces( 146) : 0.318326E-03 -0.166557E-03 -0.143344E-03 + atom # 147 + Hellmann-Feynman : 0.652135E-02 0.264008E-02 0.463273E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.621378E-05 -0.133021E-05 0.207458E-03 + Hartree pot. SCF incomplete : -0.932339E-06 -0.156037E-05 -0.367276E-06 + Pulay + GGA : -0.650005E-02 -0.267052E-02 -0.463151E+00 + Van der Waals : -0.373090E-04 -0.873910E-05 -0.248328E-03 + ---------------------------------------------------------------- + Total forces( 147) : -0.107300E-04 -0.420708E-04 0.808953E-04 + atom # 148 + Hellmann-Feynman : -0.101693E+00 0.587563E-01 -0.434122E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.729803E-05 -0.445283E-05 -0.112173E-03 + Hartree pot. SCF incomplete : 0.137269E-06 0.411291E-05 0.564358E-05 + Pulay + GGA : 0.101672E+00 -0.587384E-01 0.433710E+00 + Van der Waals : 0.119775E-03 -0.677859E-04 0.359970E-03 + ---------------------------------------------------------------- + Total forces( 148) : 0.106662E-03 -0.501607E-04 -0.157929E-03 + atom # 149 + Hellmann-Feynman : -0.988143E-01 0.570689E-01 0.700755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.460195E-04 0.262404E-04 0.325748E-03 + Hartree pot. SCF incomplete : 0.117796E-05 0.454984E-05 -0.814361E-05 + Pulay + GGA : 0.988789E-01 -0.571086E-01 -0.701438E+00 + Van der Waals : 0.121379E-03 -0.573186E-04 0.313171E-03 + ---------------------------------------------------------------- + Total forces( 149) : 0.141133E-03 -0.661822E-04 -0.517644E-04 + atom # 150 + Hellmann-Feynman : 0.130433E-01 -0.973203E-01 -0.537596E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147799E-04 -0.481585E-05 -0.263182E-03 + Hartree pot. SCF incomplete : -0.237545E-05 -0.470188E-05 -0.143315E-05 + Pulay + GGA : -0.128826E-01 0.970787E-01 0.537496E+00 + Van der Waals : -0.139075E-04 0.138389E-03 0.262849E-03 + ---------------------------------------------------------------- + Total forces( 150) : 0.159196E-03 -0.112688E-03 -0.101135E-03 + atom # 151 + Hellmann-Feynman : -0.150501E+00 0.871576E-01 0.190907E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.149675E-04 0.799784E-05 -0.140220E-03 + Hartree pot. SCF incomplete : -0.461457E-06 -0.134422E-04 0.505711E-05 + Pulay + GGA : 0.150528E+00 -0.871519E-01 -0.191137E+00 + Van der Waals : 0.119862E-03 -0.596654E-04 -0.378015E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.131964E-03 -0.594462E-04 -0.403206E-03 + atom # 152 + Hellmann-Feynman : -0.318402E-01 0.182756E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.354897E-04 0.583586E-04 0.667945E-02 + Hartree pot. SCF incomplete : -0.181728E-05 0.946092E-06 0.464066E-05 + Pulay + GGA : 0.312419E-01 -0.179489E-01 0.142097E+02 + Van der Waals : 0.361720E-03 -0.209592E-03 -0.884060E-01 + ---------------------------------------------------------------- + Total forces( 152) : -0.273909E-03 0.176382E-03 -0.140336E-03 + atom # 153 + Hellmann-Feynman : -0.620098E-01 0.785087E-01 0.244605E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.410775E-04 0.837303E-04 0.206845E-02 + Hartree pot. SCF incomplete : -0.252642E-06 -0.713329E-06 -0.480718E-05 + Pulay + GGA : 0.620714E-01 -0.785510E-01 -0.249498E+00 + Van der Waals : 0.938775E-04 -0.112792E-04 0.281423E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.114147E-03 0.294265E-04 -0.150425E-04 + atom # 154 + Hellmann-Feynman : -0.460788E-01 0.264002E-01 -0.186018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.978234E-05 0.224763E-04 -0.647375E-02 + Hartree pot. SCF incomplete : 0.248545E-06 -0.273230E-06 -0.817519E-05 + Pulay + GGA : 0.460243E-01 -0.263682E-01 0.192484E+01 + Van der Waals : 0.971992E-04 -0.624276E-04 -0.580319E-01 + ---------------------------------------------------------------- + Total forces( 154) : 0.331432E-04 -0.817360E-05 0.150537E-03 + atom # 155 + Hellmann-Feynman : 0.147898E+00 0.308400E-01 0.197625E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281079E-03 -0.756729E-04 0.489677E-02 + Hartree pot. SCF incomplete : 0.826501E-06 0.301417E-06 -0.207995E-05 + Pulay + GGA : -0.141477E+00 -0.298087E-01 -0.198553E+01 + Van der Waals : 0.290540E-04 -0.159102E-04 0.585350E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.616921E-02 0.940042E-03 0.541491E-01 + atom # 156 + Hellmann-Feynman : 0.127723E+00 -0.445820E-01 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648176E-03 0.285289E-03 -0.201077E-02 + Hartree pot. SCF incomplete : 0.210162E-05 -0.713786E-06 0.477656E-05 + Pulay + GGA : -0.122330E+00 0.435531E-01 -0.144290E+02 + Van der Waals : 0.246599E-04 -0.666260E-05 0.884826E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.477133E-02 -0.751071E-03 0.205692E-01 + atom # 157 + Hellmann-Feynman : 0.185870E-01 0.725727E-01 -0.106375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120083E-04 -0.192968E-04 -0.100152E-03 + Hartree pot. SCF incomplete : -0.343403E-06 0.102112E-06 0.301937E-05 + Pulay + GGA : -0.185332E-01 -0.725416E-01 0.106387E+00 + Van der Waals : -0.150918E-04 -0.236065E-04 0.223159E-03 + ---------------------------------------------------------------- + Total forces( 157) : 0.504120E-04 -0.116845E-04 0.137615E-03 + atom # 158 + Hellmann-Feynman : 0.124041E+00 -0.717620E-01 -0.206272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105710E-06 0.164624E-06 -0.155149E-02 + Hartree pot. SCF incomplete : -0.220658E-06 -0.549858E-07 -0.270021E-05 + Pulay + GGA : -0.120237E+00 0.695221E-01 0.174700E+00 + Van der Waals : 0.754110E-05 -0.495182E-05 -0.326050E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.381130E-02 -0.224475E-02 -0.363874E-01 + atom # 159 + Hellmann-Feynman : 0.576200E-01 -0.286819E-01 -0.667357E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113388E-05 0.371954E-05 0.591251E-05 + Hartree pot. SCF incomplete : -0.114184E-06 -0.389237E-06 -0.115791E-05 + Pulay + GGA : -0.571320E-01 0.268855E-01 0.625065E+00 + Van der Waals : -0.714033E-05 0.111880E-04 -0.489617E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.479608E-03 -0.178186E-02 -0.427769E-01 + atom # 160 + Hellmann-Feynman : -0.238326E-01 0.841240E-01 0.497039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919411E-06 -0.616039E-05 0.113270E-03 + Hartree pot. SCF incomplete : -0.120455E-04 -0.596565E-05 -0.615003E-05 + Pulay + GGA : 0.242197E-01 -0.841494E-01 -0.496866E+00 + Van der Waals : 0.128496E-04 -0.676178E-04 -0.425908E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.387003E-03 -0.105098E-03 -0.145793E-03 + atom # 161 + Hellmann-Feynman : -0.117546E-02 0.642720E-03 0.452833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248624E-05 0.169975E-05 0.201248E-03 + Hartree pot. SCF incomplete : -0.196981E-05 -0.126097E-05 -0.183796E-05 + Pulay + GGA : 0.130872E-02 -0.704940E-03 -0.452588E+00 + Van der Waals : -0.362773E-04 0.200542E-04 -0.270563E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.925276E-04 -0.417270E-04 0.174426E-03 + atom # 162 + Hellmann-Feynman : 0.541168E-01 0.269435E-01 -0.454031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103305E-05 0.503819E-05 -0.122066E-03 + Hartree pot. SCF incomplete : -0.220073E-05 -0.162754E-05 -0.239868E-05 + Pulay + GGA : -0.538642E-01 -0.269527E-01 0.453970E+00 + Van der Waals : -0.428681E-04 -0.259775E-04 0.374997E-03 + ---------------------------------------------------------------- + Total forces( 162) : 0.206537E-03 -0.318313E-04 0.189745E-03 + atom # 163 + Hellmann-Feynman : -0.211696E-01 -0.930804E-01 0.782417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287705E-04 0.286606E-05 0.347233E-03 + Hartree pot. SCF incomplete : 0.413947E-05 -0.798424E-06 -0.853597E-05 + Pulay + GGA : 0.214466E-01 0.928564E-01 -0.784085E+00 + Van der Waals : -0.200631E-03 0.558203E-04 0.499889E-03 + ---------------------------------------------------------------- + Total forces( 163) : 0.517396E-04 -0.166179E-03 -0.829355E-03 + atom # 164 + Hellmann-Feynman : 0.157140E-01 -0.904279E-02 -0.502516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125501E-04 0.681442E-05 -0.249731E-03 + Hartree pot. SCF incomplete : -0.131622E-04 -0.759429E-05 -0.192449E-05 + Pulay + GGA : -0.151306E-01 0.873135E-02 0.502139E+00 + Van der Waals : -0.328269E-05 0.894679E-05 0.260351E-03 + ---------------------------------------------------------------- + Total forces( 164) : 0.554458E-03 -0.303279E-03 -0.368416E-03 + atom # 165 + Hellmann-Feynman : 0.906560E-01 0.690044E-01 0.151671E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.989250E-05 0.132613E-04 -0.129795E-03 + Hartree pot. SCF incomplete : -0.356966E-05 -0.213619E-05 0.353190E-05 + Pulay + GGA : -0.900989E-01 -0.691489E-01 -0.151875E+00 + Van der Waals : -0.151357E-03 -0.959394E-04 0.223481E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.412103E-03 -0.229347E-03 -0.106882E-03 + atom # 166 + Hellmann-Feynman : -0.409429E+00 0.252382E-01 -0.145665E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157831E-02 -0.123505E-02 0.445854E-02 + Hartree pot. SCF incomplete : -0.159952E-05 -0.598081E-06 0.319827E-05 + Pulay + GGA : 0.417373E+00 -0.248611E-01 0.146445E+02 + Van der Waals : -0.709970E-02 0.100352E-02 -0.830507E-01 + ---------------------------------------------------------------- + Total forces( 166) : -0.735070E-03 0.144997E-03 -0.537630E-03 + atom # 167 + Hellmann-Feynman : -0.967692E-01 0.557995E-01 0.365041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.111289E-03 0.638521E-04 0.208337E-02 + Hartree pot. SCF incomplete : -0.944427E-07 -0.803332E-06 -0.472203E-05 + Pulay + GGA : 0.962238E-01 -0.554850E-01 -0.369692E+00 + Van der Waals : 0.142852E-03 -0.621228E-04 0.241482E-02 + ---------------------------------------------------------------- + Total forces( 167) : -0.513868E-03 0.315431E-03 -0.157888E-03 + atom # 168 + Hellmann-Feynman : -0.966465E-01 0.242843E-01 -0.211068E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.243813E-03 -0.122454E-02 -0.696249E-02 + Hartree pot. SCF incomplete : -0.205468E-06 0.174912E-06 -0.538801E-05 + Pulay + GGA : 0.961080E-01 -0.229275E-01 0.217540E+01 + Van der Waals : -0.912274E-05 -0.147158E-03 -0.579880E-01 + ---------------------------------------------------------------- + Total forces( 168) : -0.304004E-03 -0.147252E-04 -0.228408E-03 + atom # 169 + Hellmann-Feynman : 0.818310E-01 -0.165739E-01 0.190645E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.296495E-03 -0.258220E-03 0.524239E-02 + Hartree pot. SCF incomplete : 0.392433E-06 0.120887E-06 -0.294875E-05 + Pulay + GGA : -0.780165E-01 0.168771E-01 -0.191654E+01 + Van der Waals : 0.309384E-04 -0.114331E-04 0.585829E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.354930E-02 0.336387E-04 0.537257E-01 + atom # 170 + Hellmann-Feynman : 0.164125E+00 0.406809E-02 0.142101E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357848E-03 -0.809572E-04 -0.277129E-02 + Hartree pot. SCF incomplete : 0.175297E-05 0.283118E-06 0.772436E-05 + Pulay + GGA : -0.158644E+00 -0.331735E-02 -0.142815E+02 + Van der Waals : -0.538438E-05 0.165174E-04 0.884610E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.511926E-02 0.686583E-03 0.143070E-01 + atom # 171 + Hellmann-Feynman : 0.232402E-02 -0.625196E-01 -0.197824E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.964940E-06 0.150813E-04 -0.103111E-03 + Hartree pot. SCF incomplete : -0.193572E-06 0.378256E-06 0.196465E-05 + Pulay + GGA : -0.225864E-02 0.625555E-01 0.197870E+00 + Van der Waals : -0.119476E-04 0.251057E-05 0.309940E-03 + ---------------------------------------------------------------- + Total forces( 171) : 0.522814E-04 0.539017E-04 0.254550E-03 + atom # 172 + Hellmann-Feynman : 0.559713E-01 -0.300635E-02 -0.207179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244799E-04 0.163787E-04 -0.153537E-02 + Hartree pot. SCF incomplete : 0.108655E-07 0.272050E-06 -0.327590E-05 + Pulay + GGA : -0.542330E-01 0.344138E-02 0.176792E+00 + Van der Waals : 0.717943E-05 -0.282337E-05 -0.326612E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.177002E-02 0.448862E-03 -0.351912E-01 + atom # 173 + Hellmann-Feynman : 0.745748E-03 -0.318266E-01 -0.635469E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.255334E-05 0.226304E-05 0.267613E-05 + Hartree pot. SCF incomplete : 0.852964E-06 -0.802403E-07 -0.157174E-05 + Pulay + GGA : -0.923410E-03 0.304363E-01 0.596215E+00 + Van der Waals : -0.472969E-05 -0.190186E-04 -0.514106E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.178986E-03 -0.140716E-02 -0.397673E-01 + atom # 174 + Hellmann-Feynman : 0.722620E-02 -0.480657E-01 0.436792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.637971E-05 0.617780E-05 0.120412E-03 + Hartree pot. SCF incomplete : -0.518194E-05 0.738828E-05 -0.374796E-06 + Pulay + GGA : -0.699116E-02 0.481212E-01 -0.435855E+00 + Van der Waals : -0.514534E-04 0.311959E-05 -0.372786E-03 + ---------------------------------------------------------------- + Total forces( 174) : 0.172030E-03 0.721688E-04 0.684380E-03 + atom # 175 + Hellmann-Feynman : -0.117589E-01 -0.994859E-02 0.452705E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116397E-04 0.116501E-04 0.173242E-03 + Hartree pot. SCF incomplete : 0.788645E-08 -0.291319E-06 0.844974E-06 + Pulay + GGA : 0.119003E-01 0.999761E-02 -0.452419E+00 + Van der Waals : -0.409276E-05 -0.398783E-04 -0.158306E-03 + ---------------------------------------------------------------- + Total forces( 175) : 0.125708E-03 0.205013E-04 0.302309E-03 + atom # 176 + Hellmann-Feynman : -0.543139E-01 -0.297412E-01 -0.417374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129881E-05 -0.234260E-05 -0.122857E-03 + Hartree pot. SCF incomplete : -0.206513E-05 0.179984E-06 -0.126128E-04 + Pulay + GGA : 0.544059E-01 0.298619E-01 0.417734E+00 + Van der Waals : 0.205094E-04 0.149617E-04 0.385006E-03 + ---------------------------------------------------------------- + Total forces( 176) : 0.109072E-03 0.133531E-03 0.610085E-03 + atom # 177 + Hellmann-Feynman : -0.744197E-01 -0.105913E-01 0.756555E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254512E-04 -0.119846E-04 0.230516E-03 + Hartree pot. SCF incomplete : -0.203695E-05 0.167701E-05 -0.805569E-06 + Pulay + GGA : 0.744988E-01 0.105541E-01 -0.757040E+00 + Van der Waals : -0.659689E-04 -0.611141E-04 0.287279E-03 + ---------------------------------------------------------------- + Total forces( 177) : 0.365483E-04 -0.108569E-03 0.311855E-04 + atom # 178 + Hellmann-Feynman : 0.534803E-01 -0.211952E-01 -0.490266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112134E-04 -0.181871E-05 -0.229999E-03 + Hartree pot. SCF incomplete : 0.178804E-04 0.611120E-06 -0.388569E-06 + Pulay + GGA : -0.531110E-01 0.211872E-01 0.490536E+00 + Van der Waals : -0.114341E-03 -0.827254E-04 0.250884E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.261678E-03 -0.919417E-04 0.290136E-03 + atom # 179 + Hellmann-Feynman : -0.236509E-01 -0.145620E-01 0.217419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809644E-05 -0.197452E-04 -0.164252E-03 + Hartree pot. SCF incomplete : 0.109719E-04 -0.576953E-05 -0.162911E-04 + Pulay + GGA : 0.237558E-01 0.146244E-01 -0.216523E+00 + Van der Waals : 0.101210E-04 -0.256069E-04 -0.214784E-04 + ---------------------------------------------------------------- + Total forces( 179) : 0.134074E-03 0.112549E-04 0.693195E-03 + atom # 180 + Hellmann-Feynman : -0.115331E+00 -0.590001E-01 -0.142272E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154714E-03 -0.158379E-02 0.910072E-02 + Hartree pot. SCF incomplete : -0.130399E-05 -0.677838E-06 0.313042E-05 + Pulay + GGA : 0.116079E+00 0.604145E-01 0.143056E+02 + Van der Waals : -0.560415E-03 -0.159547E-03 -0.878320E-01 + ---------------------------------------------------------------- + Total forces( 180) : 0.311927E-04 -0.329595E-03 -0.369424E-03 + atom # 181 + Hellmann-Feynman : -0.202692E+00 0.994751E-02 0.265390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161593E-04 0.134295E-04 0.184149E-02 + Hartree pot. SCF incomplete : 0.258369E-06 0.211042E-06 -0.694814E-05 + Pulay + GGA : 0.202602E+00 -0.101433E-01 -0.270403E+00 + Van der Waals : 0.201018E-03 -0.136646E-03 0.246154E-02 + ---------------------------------------------------------------- + Total forces( 181) : 0.127447E-03 -0.318808E-03 -0.717819E-03 + atom # 182 + Hellmann-Feynman : 0.253536E-01 -0.123371E-01 -0.189600E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121373E-03 -0.853604E-03 -0.662071E-02 + Hartree pot. SCF incomplete : -0.500132E-06 0.197488E-06 -0.601031E-05 + Pulay + GGA : -0.253494E-01 0.128902E-01 0.196141E+01 + Van der Waals : 0.923172E-04 -0.881221E-04 -0.582123E-01 + ---------------------------------------------------------------- + Total forces( 182) : -0.253435E-04 -0.388481E-03 0.571676E-03 + atom # 183 + Hellmann-Feynman : 0.264519E-01 0.793593E-01 0.190648E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.355786E-03 -0.155991E-03 0.524195E-02 + Hartree pot. SCF incomplete : 0.289279E-06 0.286576E-06 -0.296618E-05 + Pulay + GGA : -0.242826E-01 -0.762058E-01 -0.191658E+01 + Van der Waals : 0.457776E-04 -0.370366E-04 0.585843E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.185958E-02 0.296082E-02 0.537262E-01 + atom # 184 + Hellmann-Feynman : 0.828599E-01 0.478933E-01 0.144358E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432066E-03 -0.289800E-03 -0.231203E-02 + Hartree pot. SCF incomplete : 0.162465E-05 0.931696E-06 0.655545E-05 + Pulay + GGA : -0.787980E-01 -0.455464E-01 -0.144974E+02 + Van der Waals : 0.419543E-05 0.440538E-04 0.884688E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.363563E-02 0.210208E-02 0.245448E-01 + atom # 185 + Hellmann-Feynman : -0.530346E-01 0.332695E-01 -0.197964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117449E-04 -0.716541E-05 -0.103101E-03 + Hartree pot. SCF incomplete : 0.259889E-06 -0.387713E-06 0.199690E-05 + Pulay + GGA : 0.530989E-01 -0.332290E-01 0.198004E+00 + Van der Waals : -0.559001E-05 -0.993513E-05 0.313151E-03 + ---------------------------------------------------------------- + Total forces( 185) : 0.707336E-04 0.230932E-04 0.252511E-03 + atom # 186 + Hellmann-Feynman : 0.124628E-01 0.708062E-02 -0.159053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.266305E-04 0.155375E-04 -0.154056E-02 + Hartree pot. SCF incomplete : 0.294469E-06 0.168667E-06 -0.454211E-05 + Pulay + GGA : -0.119407E-01 -0.682507E-02 0.131725E+00 + Van der Waals : 0.638682E-05 0.338504E-05 -0.325890E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.555422E-03 0.274641E-03 -0.321327E-01 + atom # 187 + Hellmann-Feynman : -0.306320E-01 -0.177319E-01 -0.646103E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672089E-05 -0.252088E-05 0.720080E-05 + Hartree pot. SCF incomplete : 0.217567E-06 0.129078E-06 -0.123751E-05 + Pulay + GGA : 0.297731E-01 0.172206E-01 0.602845E+00 + Van der Waals : 0.967382E-05 0.571168E-05 -0.525832E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.855720E-03 -0.507986E-03 -0.437784E-01 + atom # 188 + Hellmann-Feynman : -0.379831E-01 0.303758E-01 0.436776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228329E-05 -0.914614E-05 0.120709E-03 + Hartree pot. SCF incomplete : 0.367648E-05 -0.812924E-05 -0.246882E-06 + Pulay + GGA : 0.381503E-01 -0.301930E-01 -0.435844E+00 + Van der Waals : -0.272467E-04 -0.410505E-04 -0.370377E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.145907E-03 0.124478E-03 0.682850E-03 + atom # 189 + Hellmann-Feynman : -0.312828E-01 -0.181172E-01 0.515636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119527E-04 -0.679933E-05 0.196252E-03 + Hartree pot. SCF incomplete : -0.129754E-05 -0.720112E-06 -0.397750E-05 + Pulay + GGA : 0.314340E-01 0.182045E-01 -0.515188E+00 + Van der Waals : -0.390444E-04 -0.177405E-04 -0.255112E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.988687E-04 0.621034E-04 0.385562E-03 + atom # 190 + Hellmann-Feynman : 0.107412E-01 0.601967E-02 -0.393230E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151960E-04 -0.911101E-05 -0.111473E-03 + Hartree pot. SCF incomplete : 0.108927E-05 0.528655E-06 0.105809E-04 + Pulay + GGA : -0.105636E-01 -0.591421E-02 0.393732E+00 + Van der Waals : -0.496539E-04 -0.242163E-04 0.361513E-03 + ---------------------------------------------------------------- + Total forces( 190) : 0.113855E-03 0.726582E-04 0.762164E-03 + atom # 191 + Hellmann-Feynman : -0.463801E-01 -0.591873E-01 0.756537E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171537E-05 0.281625E-04 0.231036E-03 + Hartree pot. SCF incomplete : 0.447830E-06 -0.267830E-05 -0.726411E-06 + Pulay + GGA : 0.463671E-01 0.592832E-01 -0.757027E+00 + Van der Waals : -0.753321E-04 -0.171725E-04 0.291100E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.861832E-04 0.104139E-03 0.316234E-04 + atom # 192 + Hellmann-Feynman : 0.104480E-01 0.592878E-02 -0.508492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.972270E-05 0.462012E-05 -0.227312E-03 + Hartree pot. SCF incomplete : -0.124092E-04 -0.706549E-05 0.258794E-05 + Pulay + GGA : -0.102384E-01 -0.580519E-02 0.508742E+00 + Van der Waals : -0.113374E-03 -0.608160E-04 0.295178E-03 + ---------------------------------------------------------------- + Total forces( 192) : 0.934765E-04 0.603308E-04 0.320489E-03 + atom # 193 + Hellmann-Feynman : -0.351015E-01 -0.203106E-01 0.134727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.333077E-05 -0.261196E-05 -0.199438E-03 + Hartree pot. SCF incomplete : -0.584848E-05 -0.333540E-05 0.117204E-04 + Pulay + GGA : 0.350942E-01 0.203110E-01 -0.133786E+00 + Van der Waals : 0.395107E-04 0.282815E-04 0.957549E-04 + ---------------------------------------------------------------- + Total forces( 193) : 0.230550E-04 0.226925E-04 0.849004E-03 + atom # 194 + Hellmann-Feynman : -0.108907E+00 -0.706086E-01 -0.142269E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148447E-02 0.718716E-03 0.909828E-02 + Hartree pot. SCF incomplete : -0.117244E-05 -0.785951E-06 0.307638E-05 + Pulay + GGA : 0.110506E+00 0.706183E-01 0.143052E+02 + Van der Waals : -0.395461E-03 -0.516375E-03 -0.877918E-01 + ---------------------------------------------------------------- + Total forces( 194) : -0.281925E-03 0.211228E-03 -0.372628E-03 + atom # 195 + Hellmann-Feynman : -0.155030E+00 -0.897171E-01 0.211366E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.257524E-03 0.148062E-03 0.173524E-02 + Hartree pot. SCF incomplete : -0.118599E-05 -0.640380E-06 0.671803E-06 + Pulay + GGA : 0.154736E+00 0.895551E-01 -0.216885E+00 + Van der Waals : 0.220583E-05 0.956282E-05 0.254847E-02 + ---------------------------------------------------------------- + Total forces( 195) : -0.356404E-04 -0.501385E-05 -0.123518E-02 + atom # 196 + Hellmann-Feynman : -0.403680E-01 -0.237608E-01 -0.184118E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116721E-02 -0.652232E-03 -0.747166E-02 + Hartree pot. SCF incomplete : -0.706293E-06 -0.392183E-06 -0.697288E-05 + Pulay + GGA : 0.410578E-01 0.241130E-01 0.190749E+01 + Van der Waals : 0.174256E-03 0.142802E-03 -0.583272E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.303896E-03 -0.157644E-03 0.504339E-03 + atom # 197 + Hellmann-Feynman : 0.149042E-02 0.173389E-01 0.191268E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.225133E-03 -0.409251E-04 0.534019E-02 + Hartree pot. SCF incomplete : 0.750794E-06 -0.331493E-06 -0.280887E-05 + Pulay + GGA : -0.106072E-02 -0.172492E-01 -0.192140E+01 + Van der Waals : 0.434273E-04 -0.355029E-04 0.586145E-01 + ---------------------------------------------------------------- + Total forces( 197) : 0.248739E-03 0.129955E-04 0.552374E-01 + atom # 198 + Hellmann-Feynman : 0.855272E-01 0.140217E+00 0.142096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.213486E-03 -0.331245E-03 -0.277128E-02 + Hartree pot. SCF incomplete : 0.109475E-05 0.136276E-05 0.773435E-05 + Pulay + GGA : -0.821372E-01 -0.135845E+00 -0.142810E+02 + Van der Waals : -0.260324E-04 0.508716E-04 0.884589E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.315153E-02 0.409306E-02 0.142856E-01 + atom # 199 + Hellmann-Feynman : -0.580939E-01 -0.209754E-01 -0.144722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.765617E-05 0.481296E-05 -0.812111E-04 + Hartree pot. SCF incomplete : -0.264555E-06 -0.942913E-07 0.188030E-05 + Pulay + GGA : 0.580942E-01 0.209946E-01 0.144682E+00 + Van der Waals : 0.594128E-04 0.268733E-05 0.202170E-03 + ---------------------------------------------------------------- + Total forces( 199) : 0.517721E-04 0.265184E-04 0.822328E-04 + atom # 200 + Hellmann-Feynman : 0.253591E-01 0.500867E-01 -0.206981E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261946E-04 0.132037E-04 -0.153549E-02 + Hartree pot. SCF incomplete : 0.243794E-06 -0.135545E-06 -0.327709E-05 + Pulay + GGA : -0.240794E-01 -0.488602E-01 0.176597E+00 + Van der Waals : 0.141059E-05 0.751634E-05 -0.326577E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.130758E-02 0.124715E-02 -0.351880E-01 + atom # 201 + Hellmann-Feynman : -0.271721E-01 0.165867E-01 -0.635401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.216446E-05 0.291222E-05 0.256708E-05 + Hartree pot. SCF incomplete : 0.339780E-06 0.743769E-06 -0.159632E-05 + Pulay + GGA : 0.258899E-01 -0.160642E-01 0.596149E+00 + Van der Waals : -0.199125E-04 0.674240E-05 -0.513942E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.129963E-02 0.532967E-03 -0.397648E-01 + atom # 202 + Hellmann-Feynman : -0.286312E-01 0.215135E-01 0.537435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125770E-05 0.190378E-04 0.883185E-04 + Hartree pot. SCF incomplete : 0.104605E-04 0.628840E-05 0.168619E-04 + Pulay + GGA : 0.288194E-01 -0.213808E-01 -0.536756E+00 + Van der Waals : -0.484336E-04 -0.328241E-04 -0.442220E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.151499E-03 0.125244E-03 0.342258E-03 + atom # 203 + Hellmann-Feynman : -0.145190E-01 -0.514737E-02 0.452636E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.377577E-05 -0.155284E-04 0.172910E-03 + Hartree pot. SCF incomplete : -0.208723E-06 0.134444E-06 0.826273E-06 + Pulay + GGA : 0.146268E-01 0.525093E-02 -0.452355E+00 + Van der Waals : -0.373602E-04 0.181958E-04 -0.154010E-03 + ---------------------------------------------------------------- + Total forces( 203) : 0.740323E-04 0.106361E-03 0.300455E-03 + atom # 204 + Hellmann-Feynman : -0.528239E-01 -0.320590E-01 -0.417229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268132E-05 -0.443768E-06 -0.122818E-03 + Hartree pot. SCF incomplete : -0.830024E-06 -0.173937E-05 -0.126365E-04 + Pulay + GGA : 0.529752E-01 0.320907E-01 0.417589E+00 + Van der Waals : 0.169929E-04 0.798890E-05 0.383831E-03 + ---------------------------------------------------------------- + Total forces( 204) : 0.164755E-03 0.375547E-04 0.608799E-03 + atom # 205 + Hellmann-Feynman : -0.672000E-01 -0.102136E+00 0.593078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118241E-04 0.119369E-05 0.256430E-03 + Hartree pot. SCF incomplete : -0.274467E-05 -0.149624E-05 0.997531E-05 + Pulay + GGA : 0.671670E-01 0.102336E+00 -0.593631E+00 + Van der Waals : 0.435000E-04 0.124270E-03 0.316267E-03 + ---------------------------------------------------------------- + Total forces( 205) : -0.406804E-05 0.323527E-03 0.296092E-04 + atom # 206 + Hellmann-Feynman : 0.836721E-02 0.567751E-01 -0.490300E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603324E-05 -0.103306E-04 -0.229826E-03 + Hartree pot. SCF incomplete : 0.107459E-04 0.156499E-04 -0.316183E-06 + Pulay + GGA : -0.820758E-02 -0.564359E-01 0.490574E+00 + Van der Waals : -0.122546E-03 -0.571448E-04 0.245559E-03 + ---------------------------------------------------------------- + Total forces( 206) : 0.417944E-04 0.287409E-03 0.289978E-03 + atom # 207 + Hellmann-Feynman : -0.244956E-01 -0.130022E-01 0.217442E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129202E-04 0.152488E-04 -0.163864E-03 + Hartree pot. SCF incomplete : 0.728674E-06 0.120198E-04 -0.166660E-04 + Pulay + GGA : 0.245806E-01 0.130842E-01 -0.216549E+00 + Van der Waals : -0.564227E-05 0.192757E-04 -0.209106E-04 + ---------------------------------------------------------------- + Total forces( 207) : 0.671171E-04 0.128505E-03 0.692010E-03 + atom # 208 + Hellmann-Feynman : -0.226806E-01 -0.104602E+00 -0.141858E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508147E-04 -0.368338E-04 0.635461E-02 + Hartree pot. SCF incomplete : -0.437764E-06 -0.134439E-05 0.414473E-05 + Pulay + GGA : 0.220719E-01 0.104319E+00 0.142681E+02 + Van der Waals : 0.890480E-04 0.340252E-03 -0.884625E-01 + ---------------------------------------------------------------- + Total forces( 208) : -0.469295E-03 0.187323E-04 0.238800E-03 + atom # 209 + Hellmann-Feynman : -0.927861E-01 -0.180585E+00 0.265185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183553E-04 0.628525E-05 0.183941E-02 + Hartree pot. SCF incomplete : 0.374325E-06 0.953349E-07 -0.690814E-05 + Pulay + GGA : 0.925530E-01 0.180632E+00 -0.270183E+00 + Van der Waals : -0.167341E-04 0.236495E-03 0.245923E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.231012E-03 0.289780E-03 -0.706197E-03 + atom # 210 + Hellmann-Feynman : 0.215017E-02 0.277679E-01 -0.189579E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.818891E-03 0.343116E-03 -0.662742E-02 + Hartree pot. SCF incomplete : -0.996491E-07 -0.540987E-06 -0.600240E-05 + Pulay + GGA : -0.163803E-02 -0.281059E-01 0.196124E+01 + Van der Waals : -0.635630E-04 0.187079E-03 -0.582423E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.370413E-03 0.191737E-03 0.574037E-03 + atom # 211 + Hellmann-Feynman : -0.236516E-01 0.138621E-01 0.192537E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109907E-04 -0.126958E-04 0.554304E-02 + Hartree pot. SCF incomplete : -0.175293E-06 0.567823E-06 -0.333646E-05 + Pulay + GGA : 0.227774E-01 -0.133581E-01 -0.193198E+01 + Van der Waals : 0.589662E-04 -0.330928E-04 0.586477E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.826389E-03 0.458722E-03 0.575700E-01 + atom # 212 + Hellmann-Feynman : -0.427771E-01 0.248321E-01 0.142741E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200520E-03 -0.156618E-03 -0.301938E-02 + Hartree pot. SCF incomplete : 0.185050E-06 0.106081E-07 0.841974E-05 + Pulay + GGA : 0.412348E-01 -0.239436E-01 -0.143416E+02 + Van der Waals : -0.594077E-04 0.342553E-04 0.884411E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.140093E-02 0.766164E-03 0.178938E-01 + atom # 213 + Hellmann-Feynman : 0.174232E+00 -0.100662E+00 -0.151701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287899E-04 -0.158786E-04 -0.784236E-04 + Hartree pot. SCF incomplete : -0.201206E-06 0.316108E-06 0.156073E-05 + Pulay + GGA : -0.174139E+00 0.100610E+00 0.151543E+00 + Van der Waals : -0.113331E-03 0.667196E-04 0.221544E-03 + ---------------------------------------------------------------- + Total forces( 213) : 0.808938E-05 -0.755422E-06 -0.128931E-04 + atom # 214 + Hellmann-Feynman : -0.482558E-01 0.512330E-01 -0.157064E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.375663E-05 0.417652E-05 -0.154595E-02 + Hartree pot. SCF incomplete : 0.458645E-06 -0.571366E-06 -0.318110E-05 + Pulay + GGA : 0.460262E-01 -0.501093E-01 0.130192E+00 + Van der Waals : 0.693786E-06 -0.128025E-05 -0.328161E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.222467E-02 0.112605E-02 -0.317032E-01 + atom # 215 + Hellmann-Feynman : -0.798533E-02 0.466138E-02 -0.757777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.427513E-05 -0.128569E-05 0.197054E-04 + Hartree pot. SCF incomplete : 0.499292E-06 -0.205254E-06 -0.137277E-05 + Pulay + GGA : 0.683424E-02 -0.400586E-02 0.713910E+00 + Van der Waals : 0.174939E-04 -0.105502E-04 -0.462765E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.112882E-02 0.643476E-03 -0.443113E-01 + atom # 216 + Hellmann-Feynman : 0.780935E-01 -0.450162E-01 0.516650E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.971498E-05 -0.515743E-05 0.118436E-03 + Hartree pot. SCF incomplete : -0.435603E-05 0.733693E-05 -0.479401E-06 + Pulay + GGA : -0.780560E-01 0.449981E-01 -0.516607E+00 + Van der Waals : -0.816770E-04 0.499743E-04 -0.370828E-03 + ---------------------------------------------------------------- + Total forces( 216) : -0.388936E-04 0.339930E-04 -0.209911E-03 + atom # 217 + Hellmann-Feynman : -0.533243E-02 0.443592E-02 0.463221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153764E-05 0.647281E-05 0.207481E-03 + Hartree pot. SCF incomplete : -0.953659E-07 -0.347651E-06 0.123313E-05 + Pulay + GGA : 0.535083E-02 -0.439025E-02 -0.463100E+00 + Van der Waals : 0.292132E-04 -0.316749E-04 -0.248537E-03 + ---------------------------------------------------------------- + Total forces( 217) : 0.459758E-04 0.201208E-04 0.810312E-04 + atom # 218 + Hellmann-Feynman : -0.959029E-01 0.554353E-01 -0.467415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.919190E-05 -0.518071E-05 -0.116319E-03 + Hartree pot. SCF incomplete : -0.252928E-05 0.254073E-06 -0.133017E-04 + Pulay + GGA : 0.959176E-01 -0.554338E-01 0.467262E+00 + Van der Waals : 0.514214E-04 -0.301754E-04 0.486029E-03 + ---------------------------------------------------------------- + Total forces( 218) : 0.727680E-04 -0.336047E-04 0.204125E-03 + atom # 219 + Hellmann-Feynman : 0.174429E-01 -0.101432E-01 0.657242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143842E-04 -0.667192E-05 0.318475E-03 + Hartree pot. SCF incomplete : -0.200058E-05 0.161284E-05 0.607948E-07 + Pulay + GGA : -0.175415E-01 0.101995E-01 -0.658177E+00 + Van der Waals : -0.971044E-05 0.137917E-04 0.235961E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.959154E-04 0.649468E-04 -0.380021E-03 + atom # 220 + Hellmann-Feynman : 0.778636E-01 0.601182E-01 -0.537535E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336668E-05 0.150782E-04 -0.262267E-03 + Hartree pot. SCF incomplete : 0.180501E-04 -0.718744E-07 -0.556119E-06 + Pulay + GGA : -0.777465E-01 -0.598339E-01 0.537430E+00 + Van der Waals : -0.105669E-03 -0.905990E-04 0.262204E-03 + ---------------------------------------------------------------- + Total forces( 220) : 0.260793E-04 0.208744E-03 -0.105916E-03 + atom # 221 + Hellmann-Feynman : -0.316790E-01 0.183609E-01 0.178341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.475622E-05 0.149678E-05 -0.149454E-03 + Hartree pot. SCF incomplete : 0.102290E-04 -0.520726E-05 -0.169776E-04 + Pulay + GGA : 0.316560E-01 -0.183275E-01 -0.178082E+00 + Van der Waals : -0.252212E-05 -0.536827E-05 -0.104519E-03 + ---------------------------------------------------------------- + Total forces( 221) : -0.200639E-04 0.243307E-04 -0.114940E-04 + atom # 222 + Hellmann-Feynman : 0.109082E-01 -0.653198E-02 -0.143300E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.931573E-04 0.939282E-04 0.552226E-02 + Hartree pot. SCF incomplete : -0.473718E-07 -0.277871E-06 0.443445E-05 + Pulay + GGA : -0.109187E-01 0.650872E-02 0.144134E+02 + Van der Waals : -0.331636E-04 0.225503E-04 -0.886588E-01 + ---------------------------------------------------------------- + Total forces( 222) : -0.136851E-03 0.929448E-04 0.283054E-03 + atom # 223 + Hellmann-Feynman : -0.369905E-01 -0.929853E-01 0.244519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.516251E-04 -0.752630E-04 0.206898E-02 + Hartree pot. SCF incomplete : 0.214601E-06 0.137070E-06 -0.646528E-05 + Pulay + GGA : 0.369979E-01 0.930830E-01 -0.249404E+00 + Van der Waals : -0.277993E-04 0.795490E-04 0.280366E-02 + ---------------------------------------------------------------- + Total forces( 223) : -0.718359E-04 0.102142E-03 -0.186171E-04 + atom # 224 + Hellmann-Feynman : 0.415029E-01 -0.241594E-01 -0.174971E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.553810E-03 0.330903E-03 -0.662339E-02 + Hartree pot. SCF incomplete : -0.675727E-06 0.372781E-06 -0.668617E-05 + Pulay + GGA : -0.409615E-01 0.238324E-01 0.181499E+01 + Van der Waals : -0.243088E-03 0.153553E-03 -0.581629E-01 + ---------------------------------------------------------------- + Total forces( 224) : -0.256188E-03 0.157903E-03 0.492355E-03 + atom # 225 + Hellmann-Feynman : 0.215759E-04 -0.272095E-01 0.192542E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.150052E-07 -0.317917E-04 0.554339E-02 + Hartree pot. SCF incomplete : 0.405961E-06 -0.426772E-06 -0.333558E-05 + Pulay + GGA : -0.207927E-04 0.261956E-01 -0.193203E+01 + Van der Waals : 0.392784E-04 0.257458E-06 0.586462E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.404525E-04 -0.104585E-02 0.575760E-01 + atom # 226 + Hellmann-Feynman : -0.211570E+00 -0.122047E+00 0.141848E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160041E-03 0.510857E-04 -0.353614E-02 + Hartree pot. SCF incomplete : -0.911026E-06 -0.522061E-06 0.842959E-05 + Pulay + GGA : 0.204875E+00 0.118171E+00 -0.142548E+02 + Van der Waals : -0.645071E-04 0.977873E-05 0.884263E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.660031E-02 -0.381525E-02 0.148728E-01 + atom # 227 + Hellmann-Feynman : -0.370579E-04 0.201258E+00 -0.151769E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147039E-07 0.340949E-04 -0.782666E-04 + Hartree pot. SCF incomplete : 0.156979E-06 -0.284359E-06 0.159063E-05 + Pulay + GGA : 0.374754E-04 -0.201146E+00 0.151615E+00 + Van der Waals : -0.318832E-06 -0.132807E-03 0.219758E-03 + ---------------------------------------------------------------- + Total forces( 227) : 0.240978E-06 0.134447E-04 -0.106806E-04 + atom # 228 + Hellmann-Feynman : 0.952479E-05 -0.442319E-04 -0.313006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.374823E-08 0.223610E-06 -0.151615E-02 + Hartree pot. SCF incomplete : 0.764934E-07 0.648031E-07 -0.247947E-05 + Pulay + GGA : -0.953745E-05 -0.166816E-05 0.281441E+00 + Van der Waals : -0.168668E-06 0.120886E-06 -0.329312E-02 + ---------------------------------------------------------------- + Total forces( 228) : -0.101087E-06 -0.454908E-04 -0.363769E-01 + atom # 229 + Hellmann-Feynman : 0.288585E-01 0.166749E-01 -0.721927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.722801E-06 0.183014E-05 -0.119109E-04 + Hartree pot. SCF incomplete : 0.964520E-07 0.694868E-07 -0.108284E-05 + Pulay + GGA : -0.291794E-01 -0.168738E-01 0.681885E+00 + Van der Waals : 0.424548E-05 0.240756E-05 -0.465412E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.315842E-03 -0.194581E-03 -0.405200E-01 + atom # 230 + Hellmann-Feynman : -0.998175E-05 0.901611E-01 0.516798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.181159E-07 0.103035E-04 0.117986E-03 + Hartree pot. SCF incomplete : 0.406622E-05 -0.732433E-05 -0.381603E-06 + Pulay + GGA : 0.588154E-05 -0.901017E-01 -0.516753E+00 + Van der Waals : -0.164151E-06 -0.909647E-04 -0.367097E-03 + ---------------------------------------------------------------- + Total forces( 230) : -0.216257E-06 -0.285975E-04 -0.204814E-03 + atom # 231 + Hellmann-Feynman : -0.171023E-05 0.472000E-04 0.503863E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.202147E-07 0.294937E-06 0.225978E-03 + Hartree pot. SCF incomplete : -0.132469E-05 -0.710663E-06 -0.343594E-05 + Pulay + GGA : 0.329608E-05 -0.393845E-04 -0.503966E+00 + Van der Waals : -0.327010E-06 0.235504E-06 -0.271988E-03 + ---------------------------------------------------------------- + Total forces( 231) : -0.860685E-07 0.763528E-05 -0.152579E-03 + atom # 232 + Hellmann-Feynman : 0.101690E+00 0.587607E-01 -0.434141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.728582E-05 -0.441880E-05 -0.112191E-03 + Hartree pot. SCF incomplete : 0.630026E-06 0.317653E-06 0.112263E-04 + Pulay + GGA : -0.101673E+00 -0.587402E-01 0.433722E+00 + Van der Waals : -0.118164E-03 -0.681186E-04 0.360133E-03 + ---------------------------------------------------------------- + Total forces( 232) : -0.107559E-03 -0.517582E-04 -0.159169E-03 + atom # 233 + Hellmann-Feynman : -0.197362E-04 0.201019E-01 0.657373E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134201E-07 0.181431E-04 0.318337E-03 + Hartree pot. SCF incomplete : 0.453158E-06 -0.264990E-05 0.148794E-06 + Pulay + GGA : 0.197470E-04 -0.202067E-01 -0.658310E+00 + Van der Waals : -0.100630E-05 -0.101046E-04 0.229912E-03 + ---------------------------------------------------------------- + Total forces( 233) : -0.555753E-06 -0.993404E-04 -0.389113E-03 + atom # 234 + Hellmann-Feynman : 0.178232E-04 0.127525E-04 -0.579179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265466E-07 -0.622922E-06 -0.248372E-03 + Hartree pot. SCF incomplete : -0.127339E-04 -0.724583E-05 0.192339E-05 + Pulay + GGA : -0.225578E-05 0.467073E-05 0.578752E+00 + Van der Waals : -0.298521E-06 0.864010E-05 0.301213E-03 + ---------------------------------------------------------------- + Total forces( 234) : 0.250841E-05 0.181946E-04 -0.372440E-03 + atom # 235 + Hellmann-Feynman : 0.150536E+00 0.871175E-01 0.190838E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149253E-04 0.799220E-05 -0.140267E-03 + Hartree pot. SCF incomplete : -0.659989E-05 -0.373422E-05 0.123493E-04 + Pulay + GGA : -0.150553E+00 -0.871230E-01 -0.191076E+00 + Van der Waals : -0.120351E-03 -0.593436E-04 -0.375337E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.128548E-03 -0.605832E-04 -0.403411E-03 + atom # 236 + Hellmann-Feynman : -0.624345E-04 0.126475E-01 -0.143299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.740806E-06 -0.665509E-04 0.552380E-02 + Hartree pot. SCF incomplete : -0.263269E-06 0.138381E-06 0.444791E-05 + Pulay + GGA : 0.423046E-04 -0.126513E-01 0.144133E+02 + Van der Waals : 0.196102E-04 -0.708748E-04 -0.886749E-01 + ---------------------------------------------------------------- + Total forces( 236) : -0.152384E-05 -0.141072E-03 0.279982E-03 + atom # 237 + Hellmann-Feynman : 0.303716E-04 -0.525834E-04 0.204412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.121415E-06 0.185908E-05 0.194071E-02 + Hartree pot. SCF incomplete : -0.147196E-05 -0.743692E-06 0.248343E-07 + Pulay + GGA : -0.285384E-04 0.602091E-04 -0.209494E+00 + Van der Waals : -0.314343E-05 0.187620E-05 0.299455E-02 + ---------------------------------------------------------------- + Total forces( 237) : -0.290369E-05 0.106173E-04 -0.146300E-03 + atom # 238 + Hellmann-Feynman : 0.462199E-01 0.264041E-01 -0.186018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111446E-04 0.224831E-04 -0.647400E-02 + Hartree pot. SCF incomplete : -0.355826E-06 -0.197867E-06 -0.792150E-05 + Pulay + GGA : -0.460804E-01 -0.263725E-01 0.192485E+01 + Van der Waals : -0.187077E-03 -0.633706E-04 -0.580370E-01 + ---------------------------------------------------------------- + Total forces( 238) : -0.368150E-04 -0.947239E-05 0.158809E-03 + atom # 239 + Hellmann-Feynman : 0.155878E-01 -0.707149E-02 0.191257E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131910E-03 -0.202407E-03 0.534054E-02 + Hartree pot. SCF incomplete : 0.949820E-07 0.817965E-06 -0.278982E-05 + Pulay + GGA : -0.152908E-01 0.739801E-02 -0.192129E+01 + Van der Waals : 0.302672E-04 -0.136485E-04 0.586124E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.195446E-03 0.111290E-03 0.552363E-01 + atom # 240 + Hellmann-Feynman : 0.604555E-05 -0.493595E-01 0.142739E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.216842E-07 0.190606E-03 -0.301965E-02 + Hartree pot. SCF incomplete : 0.105959E-06 0.143826E-06 0.844381E-05 + Pulay + GGA : -0.604808E-05 0.475713E-01 -0.143415E+02 + Van der Waals : -0.387942E-04 -0.148265E-06 0.884434E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.387125E-04 -0.159763E-02 0.178856E-01 + atom # 241 + Hellmann-Feynman : -0.472082E-01 -0.399360E-01 -0.144711E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.377013E-06 -0.781901E-05 -0.815419E-04 + Hartree pot. SCF incomplete : -0.212391E-06 -0.185509E-06 0.191083E-05 + Pulay + GGA : 0.472231E-01 0.399313E-01 0.144680E+00 + Van der Waals : 0.322084E-04 0.505169E-04 0.198909E-03 + ---------------------------------------------------------------- + Total forces( 241) : 0.465141E-04 0.378097E-04 0.879553E-04 + atom # 242 + Hellmann-Feynman : 0.200948E-01 -0.674680E-01 -0.156897E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.535187E-05 0.149417E-05 -0.154596E-02 + Hartree pot. SCF incomplete : -0.234725E-06 0.695183E-06 -0.319318E-05 + Pulay + GGA : -0.202057E-01 0.649105E-01 0.130031E+00 + Van der Waals : -0.148930E-05 0.147956E-05 -0.328298E-02 + ---------------------------------------------------------------- + Total forces( 242) : -0.107233E-03 -0.255391E-02 -0.316985E-01 + atom # 243 + Hellmann-Feynman : 0.142766E-04 -0.904779E-02 -0.757744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115280E-07 0.673933E-05 0.198014E-04 + Hartree pot. SCF incomplete : 0.606715E-07 0.523793E-06 -0.137777E-05 + Pulay + GGA : -0.136027E-04 0.771321E-02 0.713876E+00 + Van der Waals : -0.269463E-06 0.218115E-04 -0.463908E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.453556E-06 -0.130550E-02 -0.443131E-01 + atom # 244 + Hellmann-Feynman : 0.417621E-02 -0.355668E-01 0.537506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171732E-04 -0.956239E-05 0.875648E-04 + Hartree pot. SCF incomplete : 0.106146E-04 0.615770E-05 0.169080E-04 + Pulay + GGA : -0.398593E-02 0.356859E-01 -0.536826E+00 + Van der Waals : -0.449646E-04 -0.334484E-04 -0.438417E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.173103E-03 0.822457E-04 0.346167E-03 + atom # 245 + Hellmann-Feynman : 0.968532E-03 -0.678035E-02 0.463295E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.467968E-05 -0.399243E-05 0.207354E-03 + Hartree pot. SCF incomplete : -0.286355E-06 0.989959E-07 0.114721E-05 + Pulay + GGA : -0.924686E-03 0.679379E-02 -0.463170E+00 + Van der Waals : -0.131081E-04 0.342540E-04 -0.248761E-03 + ---------------------------------------------------------------- + Total forces( 245) : 0.351315E-04 0.438081E-04 0.842845E-04 + atom # 246 + Hellmann-Feynman : 0.170558E-04 -0.110698E+00 -0.467455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319779E-07 0.102638E-04 -0.116681E-03 + Hartree pot. SCF incomplete : -0.953633E-06 -0.225909E-05 -0.133342E-04 + Pulay + GGA : -0.181024E-04 0.110731E+00 0.467301E+00 + Van der Waals : 0.597141E-07 0.555706E-04 0.491685E-03 + ---------------------------------------------------------------- + Total forces( 246) : -0.190847E-05 0.970216E-04 0.207650E-03 + atom # 247 + Hellmann-Feynman : -0.122199E+00 -0.712859E-02 0.593262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.552758E-05 -0.937964E-05 0.256236E-03 + Hartree pot. SCF incomplete : -0.277644E-05 -0.143407E-05 0.997358E-05 + Pulay + GGA : 0.122354E+00 0.704025E-02 -0.593812E+00 + Van der Waals : 0.124269E-03 -0.417009E-04 0.312956E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.270914E-03 -0.140865E-03 0.296918E-04 + atom # 248 + Hellmann-Feynman : 0.908113E-01 0.374419E-01 -0.537582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114213E-04 -0.115449E-04 -0.263584E-03 + Hartree pot. SCF incomplete : 0.102074E-04 0.161787E-04 -0.496908E-06 + Pulay + GGA : -0.905193E-01 -0.374606E-01 0.537476E+00 + Van der Waals : -0.123375E-03 -0.504852E-04 0.265951E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.190259E-03 -0.644691E-04 -0.104084E-03 + atom # 249 + Hellmann-Feynman : 0.851845E-05 -0.366154E-01 0.178264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275082E-09 -0.573090E-05 -0.150555E-03 + Hartree pot. SCF incomplete : 0.829750E-06 0.112263E-04 -0.173057E-04 + Pulay + GGA : -0.832124E-05 0.366000E-01 -0.178006E+00 + Van der Waals : 0.764255E-07 -0.297514E-05 -0.104041E-03 + ---------------------------------------------------------------- + Total forces( 249) : 0.110366E-05 -0.127894E-04 -0.145704E-04 + atom # 250 + Hellmann-Feynman : -0.101712E+00 0.326169E-01 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435981E-04 0.120439E-03 0.635308E-02 + Hartree pot. SCF incomplete : -0.138695E-05 0.288974E-06 0.415908E-05 + Pulay + GGA : 0.101146E+00 -0.329790E-01 0.142681E+02 + Van der Waals : 0.382608E-03 -0.152725E-03 -0.885056E-01 + ---------------------------------------------------------------- + Total forces( 250) : -0.228242E-03 -0.394106E-03 0.243625E-03 + atom # 251 + Hellmann-Feynman : -0.991204E-01 0.145109E-01 0.244549E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.935198E-04 -0.454111E-05 0.206838E-02 + Hartree pot. SCF incomplete : 0.269115E-06 0.760473E-07 -0.642674E-05 + Pulay + GGA : 0.992063E-01 -0.145251E-01 -0.249438E+00 + Van der Waals : 0.523887E-04 -0.722382E-04 0.280562E-02 + ---------------------------------------------------------------- + Total forces( 251) : 0.450123E-04 -0.909177E-04 -0.212988E-04 + atom # 252 + Hellmann-Feynman : 0.597248E-04 0.477709E-01 -0.174995E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.907893E-06 -0.619722E-03 -0.662091E-02 + Hartree pot. SCF incomplete : -0.192628E-07 -0.802242E-06 -0.664572E-05 + Pulay + GGA : -0.174678E-04 -0.472074E-01 0.181520E+01 + Van der Waals : -0.441848E-04 -0.220914E-03 -0.581328E-01 + ---------------------------------------------------------------- + Total forces( 252) : -0.103905E-05 -0.277938E-03 0.491347E-03 + atom # 253 + Hellmann-Feynman : 0.928597E-06 -0.623656E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.133538E-07 -0.175575E-03 0.541604E-02 + Hartree pot. SCF incomplete : -0.138048E-06 -0.346092E-06 -0.236340E-05 + Pulay + GGA : -0.162416E-05 0.601626E-01 -0.200991E+01 + Van der Waals : 0.401226E-04 -0.438757E-05 0.586290E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.392757E-04 -0.238328E-02 0.586431E-01 + atom # 254 + Hellmann-Feynman : -0.164085E+00 0.409062E-02 0.142100E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357740E-03 -0.809974E-04 -0.277164E-02 + Hartree pot. SCF incomplete : -0.183684E-05 0.136384E-06 0.758078E-05 + Pulay + GGA : 0.158605E+00 -0.333913E-02 -0.142814E+02 + Van der Waals : -0.693664E-04 0.175832E-04 0.884615E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.519328E-02 0.688212E-03 0.143076E-01 + atom # 255 + Hellmann-Feynman : -0.226302E-04 -0.600808E-01 -0.181803E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265559E-08 -0.413741E-05 -0.915243E-04 + Hartree pot. SCF incomplete : 0.160212E-06 0.691240E-06 0.186577E-05 + Pulay + GGA : 0.227104E-04 0.601360E-01 0.181874E+00 + Van der Waals : -0.408706E-08 0.504038E-04 0.271230E-03 + ---------------------------------------------------------------- + Total forces( 255) : 0.233667E-06 0.102185E-03 0.252179E-03 + atom # 256 + Hellmann-Feynman : -0.140541E-05 0.356456E-01 -0.192783E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.729809E-08 0.840074E-06 -0.151724E-02 + Hartree pot. SCF incomplete : -0.477763E-07 0.294002E-06 -0.318832E-05 + Pulay + GGA : 0.983065E-06 -0.331022E-01 0.165037E+00 + Van der Waals : -0.548356E-08 -0.187527E-05 -0.327997E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.468307E-06 0.254272E-02 -0.325463E-01 + atom # 257 + Hellmann-Feynman : -0.726371E-03 -0.318278E-01 -0.635488E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256759E-05 0.226031E-05 0.265547E-05 + Hartree pot. SCF incomplete : -0.536905E-06 0.878340E-07 -0.154468E-05 + Pulay + GGA : 0.901582E-03 0.304363E-01 0.596234E+00 + Van der Waals : 0.423263E-05 -0.189786E-04 -0.514126E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.176339E-03 -0.140808E-02 -0.397665E-01 + atom # 258 + Hellmann-Feynman : 0.562157E-06 -0.617395E-01 0.420175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254154E-08 -0.146270E-04 0.626338E-04 + Hartree pot. SCF incomplete : -0.545785E-06 -0.122993E-04 0.174731E-04 + Pulay + GGA : 0.105804E-05 0.618597E-01 -0.418875E+00 + Van der Waals : 0.900858E-07 0.263851E-04 -0.327388E-03 + ---------------------------------------------------------------- + Total forces( 258) : 0.116195E-05 0.119665E-03 0.105293E-02 + atom # 259 + Hellmann-Feynman : 0.949343E-05 0.265340E-01 0.462134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.250918E-07 0.797998E-05 0.206262E-03 + Hartree pot. SCF incomplete : 0.330537E-06 0.449833E-06 0.285872E-05 + Pulay + GGA : -0.860638E-05 -0.263857E-01 -0.461795E+00 + Van der Waals : -0.139629E-06 -0.865877E-04 -0.237185E-03 + ---------------------------------------------------------------- + Total forces( 259) : 0.105287E-05 0.701358E-04 0.311416E-03 + atom # 260 + Hellmann-Feynman : 0.543002E-01 -0.297777E-01 -0.417374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130706E-05 -0.236974E-05 -0.122843E-03 + Hartree pot. SCF incomplete : 0.323712E-05 0.193928E-05 -0.124263E-04 + Pulay + GGA : -0.543939E-01 0.298981E-01 0.417733E+00 + Van der Waals : -0.201709E-04 0.148844E-04 0.385019E-03 + ---------------------------------------------------------------- + Total forces( 260) : -0.109325E-03 0.134806E-03 0.608816E-03 + atom # 261 + Hellmann-Feynman : -0.112855E-04 0.598648E-03 0.572100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462144E-08 -0.917884E-05 0.369187E-03 + Hartree pot. SCF incomplete : 0.868746E-06 0.190292E-05 0.112139E-04 + Pulay + GGA : 0.107997E-04 -0.563231E-03 -0.571783E+00 + Van der Waals : -0.580615E-06 -0.259556E-04 0.292215E-03 + ---------------------------------------------------------------- + Total forces( 261) : -0.193119E-06 0.218598E-05 0.989168E-03 + atom # 262 + Hellmann-Feynman : 0.294961E-04 -0.508429E-01 -0.464126E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207804E-07 -0.222377E-04 -0.294895E-03 + Hartree pot. SCF incomplete : -0.712304E-08 0.766848E-06 -0.126618E-05 + Pulay + GGA : -0.280971E-04 0.510067E-01 0.464947E+00 + Van der Waals : 0.167296E-06 -0.644169E-04 0.178070E-03 + ---------------------------------------------------------------- + Total forces( 262) : 0.157990E-05 0.779823E-04 0.703046E-03 + atom # 263 + Hellmann-Feynman : 0.236553E-01 -0.145693E-01 0.217436E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.806036E-05 -0.197349E-04 -0.164242E-03 + Hartree pot. SCF incomplete : -0.110546E-04 -0.681914E-05 -0.160882E-04 + Pulay + GGA : -0.237585E-01 0.146330E-01 -0.216543E+00 + Van der Waals : -0.996098E-05 -0.255673E-04 -0.215132E-04 + ---------------------------------------------------------------- + Total forces( 263) : -0.132213E-03 0.115826E-04 0.691621E-03 + atom # 264 + Hellmann-Feynman : -0.383882E-04 -0.139963E+00 -0.142408E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.280992E-06 -0.244557E-03 0.623204E-02 + Hartree pot. SCF incomplete : 0.278174E-06 0.141449E-06 0.386335E-05 + Pulay + GGA : -0.141782E-04 0.139889E+00 0.143238E+02 + Van der Waals : 0.518703E-04 -0.561153E-04 -0.886193E-01 + ---------------------------------------------------------------- + Total forces( 264) : -0.136918E-06 -0.374446E-03 0.652999E-03 + atom # 265 + Hellmann-Feynman : 0.896932E-05 -0.299760E-01 0.190901E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128568E-06 0.439050E-04 0.201020E-02 + Hartree pot. SCF incomplete : -0.197528E-06 0.297116E-06 -0.808654E-05 + Pulay + GGA : -0.911093E-05 0.298248E-01 -0.195304E+00 + Van der Waals : -0.511603E-06 -0.250840E-04 0.295675E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.979306E-06 -0.132113E-03 0.555299E-03 + atom # 266 + Hellmann-Feynman : -0.252257E-01 -0.123462E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123242E-03 -0.853579E-03 -0.662056E-02 + Hartree pot. SCF incomplete : -0.357859E-06 -0.216984E-06 -0.554568E-05 + Pulay + GGA : 0.252995E-01 0.128899E-01 0.196138E+01 + Van der Waals : -0.168048E-03 -0.797311E-04 -0.582126E-01 + ---------------------------------------------------------------- + Total forces( 266) : 0.286444E-04 -0.389796E-03 0.568706E-03 + atom # 267 + Hellmann-Feynman : -0.646677E-02 -0.363910E-02 0.181883E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144339E-03 -0.102134E-03 0.546242E-02 + Hartree pot. SCF incomplete : -0.457616E-06 -0.273855E-06 -0.297381E-05 + Pulay + GGA : 0.752756E-02 0.425166E-02 -0.182844E+01 + Van der Waals : 0.423116E-04 -0.214477E-04 0.586261E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.958301E-03 0.488710E-03 0.544715E-01 + atom # 268 + Hellmann-Feynman : 0.391000E-05 -0.296420E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.672271E-07 -0.273362E-03 -0.303705E-02 + Hartree pot. SCF incomplete : -0.295557E-06 0.942643E-06 0.728227E-05 + Pulay + GGA : -0.375920E-05 0.293601E-01 -0.144720E+02 + Van der Waals : -0.358133E-04 0.326587E-04 0.884434E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.360253E-04 -0.521672E-03 0.229785E-01 + atom # 269 + Hellmann-Feynman : 0.303355E-02 0.175737E-02 -0.156527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256261E-05 0.211463E-05 -0.821419E-04 + Hartree pot. SCF incomplete : 0.650614E-07 0.224618E-07 0.270551E-05 + Pulay + GGA : -0.300803E-02 -0.173906E-02 0.156677E+00 + Van der Waals : -0.129623E-04 -0.747606E-05 0.207517E-03 + ---------------------------------------------------------------- + Total forces( 269) : 0.151861E-04 0.129635E-04 0.278557E-03 + atom # 270 + Hellmann-Feynman : 0.439056E-01 -0.325739E-01 -0.239346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116178E-04 -0.162349E-04 -0.152518E-02 + Hartree pot. SCF incomplete : -0.659749E-07 -0.194272E-06 -0.327044E-05 + Pulay + GGA : -0.415415E-01 0.315242E-01 0.209126E+00 + Van der Waals : -0.478032E-05 -0.548697E-05 -0.327327E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.234760E-02 -0.107157E-02 -0.350209E-01 + atom # 271 + Hellmann-Feynman : -0.485857E-06 -0.589356E-01 -0.614399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.442497E-08 0.529369E-05 0.193525E-05 + Hartree pot. SCF incomplete : 0.284389E-07 0.211092E-06 -0.126576E-05 + Pulay + GGA : -0.143591E-05 0.576567E-01 0.575208E+00 + Van der Waals : -0.255101E-06 -0.878717E-05 -0.474966E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.215285E-05 -0.128217E-02 -0.396644E-01 + atom # 272 + Hellmann-Feynman : -0.797333E-01 -0.459355E-01 0.437977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.645120E-05 -0.413132E-05 0.745747E-04 + Hartree pot. SCF incomplete : 0.572249E-05 0.325452E-05 -0.123025E-04 + Pulay + GGA : 0.797459E-01 0.459498E-01 -0.436485E+00 + Van der Waals : 0.485773E-04 0.312809E-04 -0.361273E-03 + ---------------------------------------------------------------- + Total forces( 272) : 0.604456E-04 0.446774E-04 0.119232E-02 + atom # 273 + Hellmann-Feynman : 0.132249E-02 -0.415168E-01 0.472475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885749E-05 -0.121543E-04 0.188115E-03 + Hartree pot. SCF incomplete : 0.818902E-06 0.687554E-07 0.576404E-07 + Pulay + GGA : -0.124389E-02 0.416080E-01 -0.471868E+00 + Van der Waals : -0.271740E-04 0.167927E-04 -0.239123E-03 + ---------------------------------------------------------------- + Total forces( 273) : 0.433874E-04 0.958507E-04 0.556754E-03 + atom # 274 + Hellmann-Feynman : -0.259311E-04 -0.153744E-01 -0.386291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158420E-08 0.107598E-04 -0.126193E-03 + Hartree pot. SCF incomplete : -0.369926E-06 0.280508E-05 -0.299480E-05 + Pulay + GGA : 0.255729E-04 0.155044E-01 0.387030E+00 + Van der Waals : 0.823577E-07 -0.543328E-04 0.352871E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.644268E-06 0.891981E-04 0.962167E-03 + atom # 275 + Hellmann-Feynman : 0.843519E-02 0.474245E-02 0.619125E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.426128E-05 0.479658E-05 0.371106E-03 + Hartree pot. SCF incomplete : -0.740122E-06 -0.356651E-06 -0.132622E-04 + Pulay + GGA : -0.851455E-02 -0.479382E-02 -0.618621E+00 + Van der Waals : 0.360777E-06 0.158942E-04 0.323372E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.754739E-04 -0.310421E-04 0.118526E-02 + atom # 276 + Hellmann-Feynman : 0.575731E-02 -0.256453E-01 -0.422460E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534892E-05 0.117390E-04 -0.237325E-03 + Hartree pot. SCF incomplete : 0.131474E-04 -0.209365E-04 0.146391E-06 + Pulay + GGA : -0.572644E-02 0.257360E-01 0.423678E+00 + Van der Waals : -0.320757E-04 -0.193317E-04 0.196398E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.660261E-05 0.621247E-04 0.117664E-02 + atom # 277 + Hellmann-Feynman : 0.156560E-06 -0.208044E-01 0.142041E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.109270E-07 0.172081E-04 -0.125809E-03 + Hartree pot. SCF incomplete : -0.472410E-05 0.726770E-05 0.864814E-06 + Pulay + GGA : 0.560624E-05 0.207974E-01 -0.140716E+00 + Van der Waals : -0.486621E-06 0.167142E-04 0.110959E-03 + ---------------------------------------------------------------- + Total forces( 277) : 0.563004E-06 0.342115E-04 0.131054E-02 + atom # 278 + Hellmann-Feynman : -0.778854E-01 -0.450690E-01 -0.144117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.466393E-03 -0.231104E-03 0.576865E-02 + Hartree pot. SCF incomplete : 0.470695E-06 0.251645E-06 0.381854E-05 + Pulay + GGA : 0.778611E-01 0.451088E-01 0.144953E+02 + Van der Waals : 0.290128E-03 0.877738E-04 -0.885551E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.200049E-03 -0.103323E-03 0.889813E-03 + atom # 279 + Hellmann-Feynman : -0.593682E-01 -0.393536E-01 0.244618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376099E-04 0.291090E-04 0.204624E-02 + Hartree pot. SCF incomplete : 0.594833E-06 -0.569350E-06 -0.517196E-05 + Pulay + GGA : 0.592341E-01 0.391536E-01 -0.248466E+00 + Van der Waals : 0.126268E-03 0.825802E-04 0.274878E-02 + ---------------------------------------------------------------- + Total forces( 279) : -0.448423E-04 -0.888990E-04 0.941703E-03 + atom # 280 + Hellmann-Feynman : 0.411358E-04 -0.133543E-01 -0.179254E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.608775E-06 -0.209487E-03 -0.655687E-02 + Hartree pot. SCF incomplete : -0.333066E-06 0.822457E-07 -0.741405E-05 + Pulay + GGA : -0.796541E-05 0.132619E-01 0.185877E+01 + Van der Waals : -0.316657E-04 0.198787E-03 -0.580824E-01 + ---------------------------------------------------------------- + Total forces( 280) : 0.178042E-05 -0.103060E-03 0.158378E-02 + atom # 281 + Hellmann-Feynman : -0.541533E-01 0.314660E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135941E-03 0.598666E-04 0.541602E-02 + Hartree pot. SCF incomplete : -0.374759E-06 0.607291E-07 -0.236722E-05 + Pulay + GGA : 0.522442E-01 -0.303692E-01 -0.200991E+01 + Van der Waals : 0.572666E-04 -0.319714E-04 0.586316E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.198817E-02 0.112467E-02 0.586382E-01 + atom # 282 + Hellmann-Feynman : -0.256686E-01 0.148394E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201534E-03 0.750346E-04 -0.303660E-02 + Hartree pot. SCF incomplete : 0.696502E-06 -0.727596E-06 0.730001E-05 + Pulay + GGA : 0.254243E-01 -0.147027E-01 -0.144720E+02 + Van der Waals : -0.253960E-04 0.147713E-04 0.884420E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.470590E-03 0.225696E-03 0.229759E-01 + atom # 283 + Hellmann-Feynman : -0.521570E-01 0.300689E-01 -0.181830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.432822E-05 0.341415E-05 -0.912095E-04 + Hartree pot. SCF incomplete : 0.671225E-06 -0.233451E-06 0.186410E-05 + Pulay + GGA : 0.522055E-01 -0.300946E-01 0.181897E+00 + Van der Waals : 0.423233E-04 -0.252266E-04 0.271707E-03 + ---------------------------------------------------------------- + Total forces( 283) : 0.871685E-04 -0.477595E-04 0.249315E-03 + atom # 284 + Hellmann-Feynman : -0.617156E-02 0.543939E-01 -0.239157E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.200145E-04 -0.163487E-05 -0.152514E-02 + Hartree pot. SCF incomplete : -0.204013E-06 0.344145E-07 -0.326950E-05 + Pulay + GGA : 0.648244E-02 -0.518820E-01 0.208942E+00 + Van der Waals : -0.723756E-05 -0.179483E-05 -0.327350E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.283425E-03 0.250850E-02 -0.350174E-01 + atom # 285 + Hellmann-Feynman : -0.510306E-01 0.294869E-01 -0.614347E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.352622E-05 -0.689063E-06 0.186440E-05 + Hartree pot. SCF incomplete : 0.213678E-06 -0.889354E-07 -0.128944E-05 + Pulay + GGA : 0.499361E-01 -0.288666E-01 0.575159E+00 + Van der Waals : -0.797047E-05 0.421586E-05 -0.474867E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.109872E-02 0.623713E-03 -0.396624E-01 + atom # 286 + Hellmann-Feynman : -0.535876E-01 0.310456E-01 0.420262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127235E-04 0.711034E-05 0.627916E-04 + Hartree pot. SCF incomplete : -0.110767E-04 0.602105E-05 0.170561E-04 + Pulay + GGA : 0.536890E-01 -0.310823E-01 -0.418958E+00 + Van der Waals : 0.206943E-04 -0.196263E-04 -0.326933E-03 + ---------------------------------------------------------------- + Total forces( 286) : 0.982250E-04 -0.432186E-04 0.105661E-02 + atom # 287 + Hellmann-Feynman : -0.352498E-01 0.220222E-01 0.472399E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.151192E-04 -0.113342E-05 0.188233E-03 + Hartree pot. SCF incomplete : 0.367781E-06 0.612252E-06 0.321259E-07 + Pulay + GGA : 0.353701E-01 -0.219926E-01 -0.471794E+00 + Van der Waals : -0.410261E-05 -0.311716E-04 -0.237472E-03 + ---------------------------------------------------------------- + Total forces( 287) : 0.101390E-03 -0.209251E-05 0.555728E-03 + atom # 288 + Hellmann-Feynman : -0.133466E-01 0.769070E-02 -0.386326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.964031E-05 -0.559525E-05 -0.126329E-03 + Hartree pot. SCF incomplete : 0.222936E-05 -0.162182E-05 -0.289030E-05 + Pulay + GGA : 0.134542E-01 -0.774309E-02 0.387063E+00 + Van der Waals : -0.481211E-04 0.266469E-04 0.353553E-03 + ---------------------------------------------------------------- + Total forces( 288) : 0.713374E-04 -0.329610E-04 0.960577E-03 + atom # 289 + Hellmann-Feynman : 0.590056E-03 -0.360577E-03 0.572075E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107914E-04 0.593484E-05 0.367958E-03 + Hartree pot. SCF incomplete : 0.216627E-05 -0.151250E-06 0.111261E-04 + Pulay + GGA : -0.576612E-03 0.367720E-03 -0.571762E+00 + Van der Waals : -0.876596E-05 0.577568E-05 0.299168E-03 + ---------------------------------------------------------------- + Total forces( 289) : -0.394698E-05 0.187020E-04 0.991433E-03 + atom # 290 + Hellmann-Feynman : -0.192774E-01 0.178455E-01 -0.422496E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.773450E-05 -0.119520E-04 -0.237593E-03 + Hartree pot. SCF incomplete : -0.128430E-04 0.211407E-04 0.398421E-06 + Pulay + GGA : 0.193741E-01 -0.178487E-01 0.423709E+00 + Van der Waals : -0.386286E-04 -0.152396E-04 0.199616E-03 + ---------------------------------------------------------------- + Total forces( 290) : 0.529886E-04 -0.924575E-05 0.117572E-02 + atom # 291 + Hellmann-Feynman : -0.181060E-01 0.102982E-01 0.142020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142956E-04 -0.915148E-05 -0.126145E-03 + Hartree pot. SCF incomplete : 0.392094E-05 -0.785956E-05 0.104355E-05 + Pulay + GGA : 0.181027E-01 -0.102760E-01 -0.140703E+00 + Van der Waals : 0.927204E-05 -0.597828E-05 0.121285E-03 + ---------------------------------------------------------------- + Total forces( 291) : 0.242398E-04 -0.751291E-06 0.131370E-02 + atom # 292 + Hellmann-Feynman : -0.121045E+00 0.698516E-01 -0.142409E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246664E-03 0.182731E-03 0.622617E-02 + Hartree pot. SCF incomplete : 0.247261E-06 0.179046E-06 0.386442E-05 + Pulay + GGA : 0.120930E+00 -0.698139E-01 0.143239E+02 + Van der Waals : 0.275803E-04 -0.121787E-04 -0.885807E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.334698E-03 0.208385E-03 0.653406E-03 + atom # 293 + Hellmann-Feynman : -0.634277E-01 -0.320108E-01 0.244589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.215078E-05 -0.434734E-04 0.204555E-02 + Hartree pot. SCF incomplete : -0.255714E-06 0.715651E-06 -0.518282E-05 + Pulay + GGA : 0.631798E-01 0.319999E-01 -0.248425E+00 + Van der Waals : 0.134056E-03 0.816851E-04 0.274094E-02 + ---------------------------------------------------------------- + Total forces( 293) : -0.111941E-03 0.281084E-04 0.945145E-03 + atom # 294 + Hellmann-Feynman : -0.111846E-01 0.618096E-02 -0.179249E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197266E-03 0.131055E-03 -0.655638E-02 + Hartree pot. SCF incomplete : -0.824928E-07 -0.343806E-06 -0.738119E-05 + Pulay + GGA : 0.111559E-01 -0.619064E-02 0.185875E+01 + Van der Waals : 0.128463E-03 -0.495558E-04 -0.581076E-01 + ---------------------------------------------------------------- + Total forces( 294) : -0.975559E-04 0.714773E-04 0.158291E-02 + atom # 295 + Hellmann-Feynman : -0.140812E-01 -0.970674E-02 0.191287E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.933469E-04 0.186776E-03 0.533984E-02 + Hartree pot. SCF incomplete : 0.575036E-06 -0.178813E-06 -0.252368E-05 + Pulay + GGA : 0.142155E-01 0.928503E-02 -0.192158E+01 + Van der Waals : 0.534038E-04 -0.181333E-04 0.586159E-01 + ---------------------------------------------------------------- + Total forces( 295) : 0.949175E-04 -0.253245E-03 0.552524E-01 + atom # 296 + Hellmann-Feynman : -0.784657E-01 -0.143959E+00 0.142099E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144332E-03 0.288744E-03 -0.277195E-02 + Hartree pot. SCF incomplete : -0.798859E-06 -0.164079E-05 0.756650E-05 + Pulay + GGA : 0.763794E-01 0.138833E+00 -0.142813E+02 + Van der Waals : -0.571426E-04 -0.298994E-05 0.884589E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.199989E-02 -0.484175E-02 0.143028E-01 + atom # 297 + Hellmann-Feynman : -0.109065E-01 0.607647E-01 -0.144589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.759938E-05 0.548267E-05 -0.812635E-04 + Hartree pot. SCF incomplete : 0.132832E-06 0.102094E-05 0.202993E-05 + Pulay + GGA : 0.108955E-01 -0.607723E-01 0.144551E+00 + Van der Waals : 0.249852E-04 -0.524995E-04 0.202198E-03 + ---------------------------------------------------------------- + Total forces( 297) : 0.656801E-05 -0.536092E-04 0.847104E-04 + atom # 298 + Hellmann-Feynman : 0.309202E-01 -0.178275E-01 -0.192805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438377E-06 -0.871036E-07 -0.151742E-02 + Hartree pot. SCF incomplete : 0.267225E-06 -0.177566E-06 -0.321331E-05 + Pulay + GGA : -0.286803E-01 0.164871E-01 0.165055E+00 + Van der Waals : -0.179215E-05 0.169714E-05 -0.327940E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.223887E-02 -0.133895E-02 -0.325500E-01 + atom # 299 + Hellmann-Feynman : -0.278836E-01 0.153582E-01 -0.635594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.385000E-06 -0.123739E-05 0.255901E-05 + Hartree pot. SCF incomplete : -0.187721E-06 -0.508111E-06 -0.156327E-05 + Pulay + GGA : 0.267772E-01 -0.145242E-01 0.596339E+00 + Van der Waals : -0.157105E-04 0.142649E-04 -0.514808E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.112266E-02 0.846533E-03 -0.397685E-01 + atom # 300 + Hellmann-Feynman : -0.328667E-01 0.141117E-01 0.537472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.159676E-04 -0.103919E-04 0.883883E-04 + Hartree pot. SCF incomplete : -0.601504E-06 -0.120796E-04 0.176090E-04 + Pulay + GGA : 0.328676E-01 -0.143197E-01 -0.536789E+00 + Van der Waals : -0.452995E-05 0.559482E-04 -0.444799E-03 + ---------------------------------------------------------------- + Total forces( 300) : -0.202490E-04 -0.174442E-03 0.344366E-03 + atom # 301 + Hellmann-Feynman : 0.230648E-01 -0.132287E-01 0.462023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679594E-05 -0.349311E-05 0.205789E-03 + Hartree pot. SCF incomplete : 0.582268E-06 0.468716E-07 0.288793E-05 + Pulay + GGA : -0.229392E-01 0.131643E-01 -0.461687E+00 + Van der Waals : -0.782150E-04 0.420343E-04 -0.235740E-03 + ---------------------------------------------------------------- + Total forces( 301) : 0.548258E-04 -0.257359E-04 0.308724E-03 + atom # 302 + Hellmann-Feynman : 0.136494E-02 0.618344E-01 -0.417321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118385E-05 0.251161E-05 -0.122140E-03 + Hartree pot. SCF incomplete : 0.338267E-05 0.164560E-05 -0.123866E-04 + Pulay + GGA : -0.131149E-02 -0.619636E-01 0.417687E+00 + Van der Waals : -0.158018E-05 -0.238683E-04 0.380692E-03 + ---------------------------------------------------------------- + Total forces( 302) : 0.540667E-04 -0.148968E-03 0.612130E-03 + atom # 303 + Hellmann-Feynman : 0.549086E-01 0.109187E+00 0.593229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725188E-05 0.938707E-05 0.256312E-03 + Hartree pot. SCF incomplete : 0.771535E-06 0.127361E-05 0.102515E-04 + Pulay + GGA : -0.550667E-01 -0.109231E+00 -0.593780E+00 + Van der Waals : -0.105853E-03 -0.106981E-03 0.315490E-03 + ---------------------------------------------------------------- + Total forces( 303) : -0.270432E-03 -0.140410E-03 0.307437E-04 + atom # 304 + Hellmann-Feynman : -0.439651E-01 0.255419E-01 -0.464217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184486E-04 0.977188E-05 -0.294878E-03 + Hartree pot. SCF incomplete : 0.592027E-06 -0.208728E-06 -0.112455E-05 + Pulay + GGA : 0.440995E-01 -0.255946E-01 0.465038E+00 + Van der Waals : -0.534266E-04 0.203113E-04 0.177619E-03 + ---------------------------------------------------------------- + Total forces( 304) : 0.631008E-04 -0.228314E-04 0.702655E-03 + atom # 305 + Hellmann-Feynman : -0.928220E-03 0.277374E-01 0.217478E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.207764E-04 0.188084E-05 -0.164029E-03 + Hartree pot. SCF incomplete : -0.112126E-04 -0.639323E-05 -0.160359E-04 + Pulay + GGA : 0.918324E-03 -0.278162E-01 -0.216586E+00 + Van der Waals : -0.266126E-04 -0.173269E-04 -0.182223E-04 + ---------------------------------------------------------------- + Total forces( 305) : -0.684971E-04 -0.100601E-03 0.693978E-03 + atom # 306 + Hellmann-Feynman : 0.790841E-01 0.717039E-01 -0.141856E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.868670E-04 0.309076E-04 0.633900E-02 + Hartree pot. SCF incomplete : 0.138701E-05 0.553295E-06 0.383444E-05 + Pulay + GGA : -0.791678E-01 -0.710772E-01 0.142679E+02 + Van der Waals : -0.244200E-03 -0.238657E-03 -0.884665E-01 + ---------------------------------------------------------------- + Total forces( 306) : -0.239651E-03 0.419493E-03 0.241758E-03 + atom # 307 + Hellmann-Feynman : -0.259326E-01 0.148702E-01 0.190752E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.345473E-04 -0.211084E-04 0.200881E-02 + Hartree pot. SCF incomplete : 0.114501E-06 -0.272394E-06 -0.809376E-05 + Pulay + GGA : 0.257836E-01 -0.147578E-01 -0.195143E+00 + Van der Waals : -0.150600E-04 -0.164413E-05 0.295271E-02 + ---------------------------------------------------------------- + Total forces( 307) : -0.129428E-03 0.892926E-04 0.561799E-03 + atom # 308 + Hellmann-Feynman : -0.231217E-01 -0.160242E-01 -0.189580E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.689382E-03 0.558148E-03 -0.662260E-02 + Hartree pot. SCF incomplete : -0.383971E-06 -0.221564E-06 -0.551571E-05 + Pulay + GGA : 0.236503E-01 0.157459E-01 0.196124E+01 + Van der Waals : -0.174553E-03 -0.391118E-04 -0.582321E-01 + ---------------------------------------------------------------- + Total forces( 308) : -0.335659E-03 0.240502E-03 0.579170E-03 + atom # 309 + Hellmann-Feynman : -0.158462E+00 -0.912965E-01 0.187052E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248856E-03 0.124584E-03 0.539448E-02 + Hartree pot. SCF incomplete : -0.500372E-06 -0.302060E-06 -0.255081E-05 + Pulay + GGA : 0.153013E+00 0.881518E-01 -0.188054E+01 + Van der Waals : 0.591130E-04 -0.112030E-04 0.586028E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.514170E-02 -0.303160E-02 0.539782E-01 + atom # 310 + Hellmann-Feynman : -0.102557E+00 -0.879745E-01 0.143632E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.606746E-03 0.356892E-03 -0.200964E-02 + Hartree pot. SCF incomplete : -0.188823E-05 -0.136676E-05 0.525128E-05 + Pulay + GGA : 0.989744E-01 0.838101E-01 -0.144291E+02 + Van der Waals : -0.948968E-04 -0.166189E-04 0.884809E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.307212E-02 -0.382553E-02 0.205666E-01 + atom # 311 + Hellmann-Feynman : -0.161307E-01 -0.934300E-02 -0.153846E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141480E-04 0.921935E-05 -0.876162E-04 + Hartree pot. SCF incomplete : 0.184173E-06 0.101459E-06 0.225587E-05 + Pulay + GGA : 0.160783E-01 0.931608E-02 0.153729E+00 + Van der Waals : 0.474054E-04 0.267318E-04 0.283705E-03 + ---------------------------------------------------------------- + Total forces( 311) : 0.931489E-05 0.913141E-05 0.812418E-04 + atom # 312 + Hellmann-Feynman : -0.685292E-01 0.162878E-01 -0.157118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160952E-05 -0.502383E-05 -0.154595E-02 + Hartree pot. SCF incomplete : 0.575055E-06 -0.296058E-06 -0.327781E-05 + Pulay + GGA : 0.663987E-01 -0.149782E-01 0.130244E+00 + Van der Waals : 0.206751E-05 0.176360E-06 -0.328282E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.212947E-02 0.130443E-02 -0.317059E-01 + atom # 313 + Hellmann-Feynman : -0.535788E-01 -0.353425E-01 -0.667533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249269E-05 0.139823E-05 0.578875E-05 + Hartree pot. SCF incomplete : -0.324389E-06 -0.341824E-06 -0.681583E-06 + Pulay + GGA : 0.517887E-01 0.358048E-01 0.625234E+00 + Van der Waals : 0.124049E-04 0.104706E-05 -0.489866E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.177558E-02 0.464454E-03 -0.427838E-01 + atom # 314 + Hellmann-Feynman : -0.646215E-01 -0.372040E-01 0.566934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.921129E-05 0.513834E-05 0.988386E-04 + Hartree pot. SCF incomplete : 0.671795E-05 0.386666E-05 -0.126768E-04 + Pulay + GGA : 0.643098E-01 0.370336E-01 -0.566661E+00 + Van der Waals : -0.206143E-04 -0.756545E-05 -0.503186E-03 + ---------------------------------------------------------------- + Total forces( 314) : -0.316366E-03 -0.168897E-03 -0.143170E-03 + atom # 315 + Hellmann-Feynman : -0.648886E-02 0.263259E-02 0.463291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.617195E-05 -0.134655E-05 0.207452E-03 + Hartree pot. SCF incomplete : 0.531960E-06 -0.494629E-06 0.589897E-06 + Pulay + GGA : 0.646538E-02 -0.266382E-02 -0.463168E+00 + Van der Waals : 0.393158E-04 -0.841308E-05 -0.246928E-03 + ---------------------------------------------------------------- + Total forces( 315) : 0.101949E-04 -0.414788E-04 0.841246E-04 + atom # 316 + Hellmann-Feynman : -0.375384E-02 -0.602135E-01 -0.454021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.482670E-05 -0.173968E-05 -0.122126E-03 + Hartree pot. SCF incomplete : -0.825344E-06 0.269410E-05 -0.318589E-05 + Pulay + GGA : 0.360987E-02 0.600137E-01 0.453967E+00 + Van der Waals : -0.145047E-05 0.493893E-04 0.371810E-03 + ---------------------------------------------------------------- + Total forces( 316) : -0.141416E-03 -0.149379E-03 0.192538E-03 + atom # 317 + Hellmann-Feynman : 0.987955E-01 0.570619E-01 0.700784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.459579E-04 0.262088E-04 0.325669E-03 + Hartree pot. SCF incomplete : -0.540724E-06 -0.277172E-06 -0.134704E-04 + Pulay + GGA : -0.988586E-01 -0.570955E-01 -0.701460E+00 + Van der Waals : -0.120843E-03 -0.579941E-04 0.310927E-03 + ---------------------------------------------------------------- + Total forces( 317) : -0.138499E-03 -0.656472E-04 -0.528615E-04 + atom # 318 + Hellmann-Feynman : -0.130575E-01 -0.972506E-01 -0.537601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147317E-04 -0.484086E-05 -0.263182E-03 + Hartree pot. SCF incomplete : 0.134058E-04 -0.205383E-04 -0.429870E-07 + Pulay + GGA : 0.128832E-01 0.970273E-01 0.537499E+00 + Van der Waals : 0.145767E-04 0.138623E-03 0.262405E-03 + ---------------------------------------------------------------- + Total forces( 318) : -0.161090E-03 -0.110125E-03 -0.102185E-03 + atom # 319 + Hellmann-Feynman : 0.144817E-01 -0.112759E+00 0.151707E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.770879E-05 -0.161031E-04 -0.129024E-03 + Hartree pot. SCF incomplete : -0.469002E-05 0.755011E-05 0.559265E-06 + Pulay + GGA : -0.148809E-01 0.112362E+00 -0.151898E+00 + Van der Waals : -0.208258E-04 0.186548E-03 0.214206E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.416932E-03 -0.219468E-03 -0.105201E-03 + atom # 320 + Hellmann-Feynman : 0.318383E-01 0.183281E-01 -0.141281E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357853E-04 0.593077E-04 0.667821E-02 + Hartree pot. SCF incomplete : 0.186490E-05 0.108117E-05 0.319880E-05 + Pulay + GGA : -0.313044E-01 -0.180151E-01 0.142097E+02 + Van der Waals : -0.298942E-03 -0.196460E-03 -0.883735E-01 + ---------------------------------------------------------------- + Total forces( 320) : 0.272595E-03 0.176998E-03 -0.138453E-03 + atom # 321 + Hellmann-Feynman : 0.619948E-01 0.784807E-01 0.244565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.407211E-04 0.836575E-04 0.206845E-02 + Hartree pot. SCF incomplete : 0.140284E-06 -0.721669E-06 -0.518781E-05 + Pulay + GGA : -0.620550E-01 -0.785246E-01 -0.249455E+00 + Van der Waals : -0.936595E-04 -0.146151E-04 0.280887E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.113046E-03 0.244726E-04 -0.177542E-04 + atom # 322 + Hellmann-Feynman : 0.694363E-01 0.712706E-01 -0.211082E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119552E-02 0.434726E-03 -0.697959E-02 + Hartree pot. SCF incomplete : -0.281375E-06 0.161717E-06 -0.513595E-05 + Pulay + GGA : -0.679119E-01 -0.714869E-01 0.217560E+01 + Van der Waals : -0.197457E-03 0.754229E-04 -0.580114E-01 + ---------------------------------------------------------------- + Total forces( 322) : 0.131097E-03 0.293992E-03 -0.221611E-03 + atom # 323 + Hellmann-Feynman : -0.155753E-01 -0.707821E-02 0.191258E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131843E-03 -0.202380E-03 0.534051E-02 + Hartree pot. SCF incomplete : 0.120622E-06 0.596856E-06 -0.254991E-05 + Pulay + GGA : 0.152777E-01 0.740464E-02 -0.192129E+01 + Van der Waals : 0.490116E-04 -0.132726E-04 0.586126E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.116665E-03 0.111371E-03 0.552372E-01 + atom # 324 + Hellmann-Feynman : -0.127693E+00 -0.446294E-01 0.143631E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648095E-03 0.285272E-03 -0.201083E-02 + Hartree pot. SCF incomplete : -0.211512E-05 -0.954224E-06 0.526500E-05 + Pulay + GGA : 0.122300E+00 0.436001E-01 -0.144290E+02 + Van der Waals : -0.101968E-03 -0.467876E-05 0.884822E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.484909E-02 -0.749661E-03 0.205683E-01 + atom # 325 + Hellmann-Feynman : 0.471980E-01 -0.399283E-01 -0.144704E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403481E-06 -0.781961E-05 -0.815369E-04 + Hartree pot. SCF incomplete : 0.903614E-06 -0.391995E-06 0.203271E-05 + Pulay + GGA : -0.472150E-01 0.399244E-01 0.144672E+00 + Van der Waals : -0.323166E-04 0.505571E-04 0.198867E-03 + ---------------------------------------------------------------- + Total forces( 325) : -0.480237E-04 0.384281E-04 0.879189E-04 + atom # 326 + Hellmann-Feynman : -0.200745E-01 -0.674660E-01 -0.156917E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.534922E-05 0.149201E-05 -0.154595E-02 + Hartree pot. SCF incomplete : -0.138531E-07 0.633350E-06 -0.325134E-05 + Pulay + GGA : 0.201860E-01 0.649083E-01 0.130051E+00 + Van der Waals : 0.132250E-05 0.156525E-05 -0.328291E-02 + ---------------------------------------------------------------- + Total forces( 326) : 0.107446E-03 -0.255399E-02 -0.316986E-01 + atom # 327 + Hellmann-Feynman : -0.576019E-01 -0.286848E-01 -0.667376E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.111594E-05 0.372749E-05 0.588769E-05 + Hartree pot. SCF incomplete : -0.450848E-06 -0.103854E-06 -0.688577E-06 + Pulay + GGA : 0.571133E-01 0.268875E-01 0.625085E+00 + Van der Waals : 0.664818E-05 0.112733E-04 -0.489595E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.481220E-03 -0.178238E-02 -0.427750E-01 + atom # 328 + Hellmann-Feynman : -0.417206E-02 -0.355813E-01 0.537510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171759E-04 -0.955886E-05 0.875181E-04 + Hartree pot. SCF incomplete : -0.109820E-04 0.580333E-05 0.171911E-04 + Pulay + GGA : 0.398176E-02 0.357010E-01 -0.536828E+00 + Van der Waals : 0.448688E-04 -0.333109E-04 -0.438262E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.173592E-03 0.826150E-04 0.348086E-03 + atom # 329 + Hellmann-Feynman : -0.943630E-03 -0.676751E-02 0.463307E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.464616E-05 -0.397046E-05 0.207392E-03 + Hartree pot. SCF incomplete : -0.276457E-06 0.680850E-06 0.558228E-06 + Pulay + GGA : 0.897298E-03 0.677928E-02 -0.463185E+00 + Van der Waals : 0.124792E-04 0.345176E-04 -0.248891E-03 + ---------------------------------------------------------------- + Total forces( 329) : -0.387761E-04 0.429922E-04 0.812695E-04 + atom # 330 + Hellmann-Feynman : -0.541502E-01 0.269498E-01 -0.454044E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104310E-05 0.503240E-05 -0.122116E-03 + Hartree pot. SCF incomplete : 0.189297E-05 -0.194982E-05 -0.306443E-05 + Pulay + GGA : 0.538965E-01 -0.269580E-01 0.453986E+00 + Van der Waals : 0.438322E-04 -0.270983E-04 0.375236E-03 + ---------------------------------------------------------------- + Total forces( 330) : -0.206880E-03 -0.322116E-04 0.191624E-03 + atom # 331 + Hellmann-Feynman : 0.122175E+00 -0.713262E-02 0.593287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.555425E-05 -0.934651E-05 0.256294E-03 + Hartree pot. SCF incomplete : 0.159865E-05 0.372804E-07 0.101602E-04 + Pulay + GGA : -0.122329E+00 0.704310E-02 -0.593837E+00 + Van der Waals : -0.124391E-03 -0.406414E-04 0.311158E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.270677E-03 -0.139470E-03 0.273842E-04 + atom # 332 + Hellmann-Feynman : -0.907733E-01 0.374558E-01 -0.537589E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114206E-04 -0.115184E-04 -0.263580E-03 + Hartree pot. SCF incomplete : -0.123114E-04 0.210113E-04 0.209421E-06 + Pulay + GGA : 0.904876E-01 -0.374811E-01 0.537481E+00 + Van der Waals : 0.123455E-03 -0.497730E-04 0.265790E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.185946E-03 -0.655859E-04 -0.105244E-03 + atom # 333 + Hellmann-Feynman : -0.906459E-01 0.690166E-01 0.151658E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.991958E-05 0.132910E-04 -0.129876E-03 + Hartree pot. SCF incomplete : 0.416427E-05 -0.798204E-05 0.683611E-06 + Pulay + GGA : 0.900898E-01 -0.691555E-01 -0.151857E+00 + Van der Waals : 0.151321E-03 -0.957138E-04 0.223262E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.410478E-03 -0.229327E-03 -0.104663E-03 + atom # 334 + Hellmann-Feynman : 0.101570E+00 0.326356E-01 -0.141857E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.428618E-04 0.120652E-03 0.635319E-02 + Hartree pot. SCF incomplete : 0.111796E-05 0.895523E-06 0.388498E-05 + Pulay + GGA : -0.101068E+00 -0.330137E-01 0.142681E+02 + Van der Waals : -0.318876E-03 -0.138020E-03 -0.884994E-01 + ---------------------------------------------------------------- + Total forces( 334) : 0.227488E-03 -0.394532E-03 0.240547E-03 + atom # 335 + Hellmann-Feynman : 0.991254E-01 0.144815E-01 0.244527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.932123E-04 -0.457524E-05 0.206842E-02 + Hartree pot. SCF incomplete : -0.619788E-06 0.423262E-06 -0.519681E-05 + Pulay + GGA : -0.992095E-01 -0.144944E-01 -0.249416E+00 + Van der Waals : -0.561968E-04 -0.706902E-04 0.280244E-02 + ---------------------------------------------------------------- + Total forces( 335) : -0.477468E-04 -0.878017E-04 -0.235180E-04 + atom # 336 + Hellmann-Feynman : 0.966910E-01 0.242387E-01 -0.211073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.241979E-03 -0.122407E-02 -0.696251E-02 + Hartree pot. SCF incomplete : 0.267662E-07 -0.285361E-06 -0.512208E-05 + Pulay + GGA : -0.960730E-01 -0.228845E-01 0.217547E+01 + Van der Waals : -0.709784E-04 -0.137282E-03 -0.579953E-01 + ---------------------------------------------------------------- + Total forces( 336) : 0.305083E-03 -0.743947E-05 -0.226689E-03 + atom # 337 + Hellmann-Feynman : -0.818113E-01 -0.165784E-01 0.190647E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296437E-03 -0.258229E-03 0.524239E-02 + Hartree pot. SCF incomplete : -0.850646E-06 -0.607181E-06 -0.247044E-05 + Pulay + GGA : 0.779974E-01 0.168819E-01 -0.191656E+01 + Van der Waals : 0.486163E-04 -0.107904E-04 0.585819E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.346962E-02 0.339410E-04 0.537253E-01 + atom # 338 + Hellmann-Feynman : -0.149487E+00 -0.208826E-01 0.144419E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.706459E-03 -0.208484E-03 -0.123427E-02 + Hartree pot. SCF incomplete : -0.196617E-05 0.668204E-06 0.397542E-05 + Pulay + GGA : 0.142601E+00 0.204369E-01 -0.145038E+02 + Van der Waals : -0.105717E-03 0.329309E-04 0.885253E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.628725E-02 -0.620605E-03 0.253460E-01 + atom # 339 + Hellmann-Feynman : -0.234406E-02 -0.625342E-01 -0.197833E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.984833E-06 0.150735E-04 -0.103117E-03 + Hartree pot. SCF incomplete : 0.830999E-06 0.393558E-06 0.204926E-05 + Pulay + GGA : 0.227786E-02 0.625705E-01 0.197880E+00 + Van der Waals : 0.119609E-04 0.255117E-05 0.309961E-03 + ---------------------------------------------------------------- + Total forces( 339) : -0.524247E-04 0.543303E-04 0.255444E-03 + atom # 340 + Hellmann-Feynman : -0.559281E-01 -0.299373E-02 -0.207182E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244887E-04 0.163737E-04 -0.153536E-02 + Hartree pot. SCF incomplete : -0.359627E-07 0.737407E-06 -0.292906E-05 + Pulay + GGA : 0.541903E-01 0.342856E-02 0.176795E+00 + Van der Waals : -0.725022E-05 -0.265833E-05 -0.326623E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.176959E-02 0.449287E-03 -0.351910E-01 + atom # 341 + Hellmann-Feynman : -0.538005E-01 -0.122610E-01 -0.646412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.268546E-04 0.133436E-04 0.847715E-06 + Hartree pot. SCF incomplete : -0.615138E-06 0.478216E-06 -0.848418E-06 + Pulay + GGA : 0.522321E-01 0.114260E-01 0.604698E+00 + Van der Waals : 0.743051E-05 -0.513785E-05 -0.507119E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.158853E-02 -0.826334E-03 -0.422212E-01 + atom # 342 + Hellmann-Feynman : -0.721370E-02 -0.480610E-01 0.436795E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.638389E-05 0.620235E-05 0.120412E-03 + Hartree pot. SCF incomplete : 0.403257E-05 0.222046E-05 -0.346187E-05 + Pulay + GGA : 0.697973E-02 0.481215E-01 -0.435854E+00 + Van der Waals : 0.512856E-04 0.303523E-05 -0.372709E-03 + ---------------------------------------------------------------- + Total forces( 342) : -0.172268E-03 0.719845E-04 0.685407E-03 + atom # 343 + Hellmann-Feynman : 0.118000E-01 -0.995863E-02 0.452719E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116711E-04 0.115788E-04 0.173260E-03 + Hartree pot. SCF incomplete : 0.254484E-06 0.791390E-06 0.633468E-06 + Pulay + GGA : -0.119433E-01 0.100103E-01 -0.452434E+00 + Van der Waals : 0.369475E-05 -0.396795E-04 -0.158307E-03 + ---------------------------------------------------------------- + Total forces( 343) : -0.127679E-03 0.243402E-04 0.300363E-03 + atom # 344 + Hellmann-Feynman : 0.166565E-01 -0.644651E-01 -0.486294E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747878E-05 0.111293E-04 -0.123192E-03 + Hartree pot. SCF incomplete : -0.381789E-05 0.103226E-05 0.589547E-05 + Pulay + GGA : -0.169009E-01 0.644849E-01 0.486288E+00 + Van der Waals : 0.116272E-04 0.405631E-04 0.404459E-03 + ---------------------------------------------------------------- + Total forces( 344) : -0.229180E-03 0.725019E-04 0.280947E-03 + atom # 345 + Hellmann-Feynman : 0.744193E-01 -0.105838E-01 0.756538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254032E-04 -0.119670E-04 0.230603E-03 + Hartree pot. SCF incomplete : 0.232552E-05 0.151528E-05 -0.113293E-05 + Pulay + GGA : -0.744994E-01 0.105454E-01 -0.757024E+00 + Van der Waals : 0.667573E-04 -0.615967E-04 0.287487E-03 + ---------------------------------------------------------------- + Total forces( 345) : -0.364647E-04 -0.110452E-03 0.311897E-04 + atom # 346 + Hellmann-Feynman : -0.534904E-01 -0.212096E-01 -0.490288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112181E-04 -0.180676E-05 -0.230007E-03 + Hartree pot. SCF incomplete : -0.175824E-04 -0.522566E-06 -0.127290E-06 + Pulay + GGA : 0.531217E-01 0.212025E-01 0.490556E+00 + Van der Waals : 0.114474E-03 -0.826205E-04 0.250711E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.260625E-03 -0.920834E-04 0.288813E-03 + atom # 347 + Hellmann-Feynman : 0.401047E-02 -0.284117E-01 0.181872E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120156E-04 -0.254333E-05 -0.173286E-03 + Hartree pot. SCF incomplete : 0.117988E-04 0.547662E-05 0.604791E-05 + Pulay + GGA : -0.428939E-02 0.283753E-01 -0.182358E+00 + Van der Waals : 0.111525E-03 -0.839952E-04 0.181856E-03 + ---------------------------------------------------------------- + Total forces( 347) : -0.167611E-03 -0.117535E-03 -0.471832E-03 + atom # 348 + Hellmann-Feynman : 0.115019E+00 -0.590187E-01 -0.142272E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152735E-03 -0.158325E-02 0.910082E-02 + Hartree pot. SCF incomplete : 0.114682E-05 -0.337898E-07 0.405654E-05 + Pulay + GGA : -0.115843E+00 0.604156E-01 0.143056E+02 + Van der Waals : 0.637876E-03 -0.143164E-03 -0.878582E-01 + ---------------------------------------------------------------- + Total forces( 348) : -0.322191E-04 -0.329555E-03 -0.372015E-03 + atom # 349 + Hellmann-Feynman : 0.202757E+00 0.993334E-02 0.265448E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.163539E-04 0.135766E-04 0.184169E-02 + Hartree pot. SCF incomplete : -0.411995E-06 0.528297E-07 -0.704964E-05 + Pulay + GGA : -0.202669E+00 -0.101326E-01 -0.270459E+00 + Van der Waals : -0.201257E-03 -0.132663E-03 0.246287E-02 + ---------------------------------------------------------------- + Total forces( 349) : -0.129654E-03 -0.318296E-03 -0.713057E-03 + atom # 350 + Hellmann-Feynman : 0.245239E+00 -0.277338E-01 -0.198502E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.624141E-03 -0.181281E-02 -0.844204E-02 + Hartree pot. SCF incomplete : -0.741898E-07 -0.442428E-06 -0.420775E-05 + Pulay + GGA : -0.246393E+00 0.297767E-01 0.204863E+01 + Van der Waals : 0.322384E-03 -0.437368E-03 -0.573179E-01 + ---------------------------------------------------------------- + Total forces( 350) : -0.207405E-03 -0.207644E-03 -0.215719E-02 + atom # 351 + Hellmann-Feynman : 0.648157E-02 -0.363760E-02 0.181884E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144271E-03 -0.102112E-03 0.546247E-02 + Hartree pot. SCF incomplete : -0.497594E-06 -0.539530E-06 -0.283631E-05 + Pulay + GGA : -0.754132E-02 0.425101E-02 -0.182845E+01 + Van der Waals : 0.382727E-04 -0.213225E-04 0.586249E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.877702E-03 0.489434E-03 0.544711E-01 + atom # 352 + Hellmann-Feynman : -0.828390E-01 0.478551E-01 0.144357E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432082E-03 -0.289779E-03 -0.231223E-02 + Hartree pot. SCF incomplete : -0.148147E-05 0.739894E-06 0.595995E-05 + Pulay + GGA : 0.787766E-01 -0.455085E-01 -0.144973E+02 + Van der Waals : -0.782594E-04 0.453240E-04 0.884706E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.371007E-02 0.210288E-02 0.245458E-01 + atom # 353 + Hellmann-Feynman : -0.305219E-02 0.175385E-02 -0.156510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.255906E-05 0.212318E-05 -0.821490E-04 + Hartree pot. SCF incomplete : 0.661716E-06 0.367936E-06 0.284606E-05 + Pulay + GGA : 0.302624E-02 -0.173658E-02 0.156661E+00 + Van der Waals : 0.129210E-04 -0.748192E-05 0.207541E-03 + ---------------------------------------------------------------- + Total forces( 353) : -0.149290E-04 0.122793E-04 0.280103E-03 + atom # 354 + Hellmann-Feynman : -0.438783E-01 -0.325822E-01 -0.239363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116177E-04 -0.162374E-04 -0.152518E-02 + Hartree pot. SCF incomplete : 0.122219E-06 -0.279469E-06 -0.288607E-05 + Pulay + GGA : 0.415130E-01 0.315320E-01 0.209143E+00 + Van der Waals : 0.486417E-05 -0.539155E-05 -0.327350E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.234874E-02 -0.107210E-02 -0.350220E-01 + atom # 355 + Hellmann-Feynman : 0.306394E-01 -0.177624E-01 -0.646117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.670230E-05 -0.252008E-05 0.716465E-05 + Hartree pot. SCF incomplete : 0.175679E-06 0.599521E-08 -0.923436E-06 + Pulay + GGA : -0.297840E-01 0.172498E-01 0.602860E+00 + Van der Waals : -0.101284E-04 0.566265E-05 -0.525910E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.852161E-03 -0.509491E-03 -0.437773E-01 + atom # 356 + Hellmann-Feynman : 0.797268E-01 -0.459594E-01 0.437971E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.646825E-05 -0.414270E-05 0.746031E-04 + Hartree pot. SCF incomplete : 0.187194E-05 0.125608E-04 -0.464733E-05 + Pulay + GGA : -0.797487E-01 0.459637E-01 -0.436489E+00 + Van der Waals : -0.486229E-04 0.310140E-04 -0.361419E-03 + ---------------------------------------------------------------- + Total forces( 356) : -0.621539E-04 0.438155E-04 0.119002E-02 + atom # 357 + Hellmann-Feynman : -0.129912E-02 -0.415221E-01 0.472476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.884217E-05 -0.121128E-04 0.188124E-03 + Hartree pot. SCF incomplete : 0.208317E-06 0.398917E-06 0.542653E-06 + Pulay + GGA : 0.121976E-02 0.416120E-01 -0.471868E+00 + Van der Waals : 0.269718E-04 0.167569E-04 -0.239088E-03 + ---------------------------------------------------------------- + Total forces( 357) : -0.433436E-04 0.948917E-04 0.557425E-03 + atom # 358 + Hellmann-Feynman : -0.107756E-01 0.602667E-02 -0.393200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.152052E-04 -0.910785E-05 -0.111453E-03 + Hartree pot. SCF incomplete : -0.133134E-05 -0.363162E-05 0.613585E-05 + Pulay + GGA : 0.105978E-01 -0.591648E-02 0.393706E+00 + Van der Waals : 0.499384E-04 -0.242829E-04 0.361491E-03 + ---------------------------------------------------------------- + Total forces( 358) : -0.114019E-03 0.731722E-04 0.762986E-03 + atom # 359 + Hellmann-Feynman : -0.843476E-02 0.475430E-02 0.619070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.423073E-05 0.476728E-05 0.371092E-03 + Hartree pot. SCF incomplete : -0.568274E-06 -0.456650E-05 -0.735026E-05 + Pulay + GGA : 0.851394E-02 -0.480110E-02 -0.618575E+00 + Van der Waals : -0.224171E-05 0.145169E-04 0.323044E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.721364E-04 -0.320884E-04 0.118215E-02 + atom # 360 + Hellmann-Feynman : -0.573819E-02 -0.256746E-01 -0.422472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538394E-05 0.117423E-04 -0.237330E-03 + Hartree pot. SCF incomplete : -0.107514E-04 -0.157025E-04 -0.433876E-06 + Pulay + GGA : 0.570520E-02 0.257591E-01 0.423689E+00 + Van der Waals : 0.324834E-04 -0.194071E-04 0.196355E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.587189E-05 0.611557E-04 0.117520E-02 + atom # 361 + Hellmann-Feynman : 0.350670E-01 -0.203251E-01 0.134770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.334335E-05 -0.262848E-05 -0.199387E-03 + Hartree pot. SCF incomplete : 0.102679E-04 0.787207E-05 0.628707E-05 + Pulay + GGA : -0.350642E-01 0.203132E-01 -0.133825E+00 + Van der Waals : -0.382414E-04 0.279222E-04 0.949425E-04 + ---------------------------------------------------------------- + Total forces( 361) : -0.217594E-04 0.212406E-04 0.847367E-03 + atom # 362 + Hellmann-Feynman : 0.776740E-01 -0.450803E-01 -0.144117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.466288E-03 -0.230989E-03 0.576873E-02 + Hartree pot. SCF incomplete : 0.199464E-06 -0.183187E-06 0.468943E-05 + Pulay + GGA : -0.777734E-01 0.451163E-01 0.144953E+02 + Van der Waals : -0.166984E-03 0.926593E-04 -0.885733E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.200099E-03 -0.102538E-03 0.887297E-03 + atom # 363 + Hellmann-Feynman : 0.593595E-01 -0.393337E-01 0.244634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373358E-04 0.290902E-04 0.204623E-02 + Hartree pot. SCF incomplete : -0.696613E-06 0.672493E-07 -0.645939E-05 + Pulay + GGA : -0.592303E-01 0.391314E-01 -0.248484E+00 + Van der Waals : -0.125022E-03 0.804528E-04 0.275378E-02 + ---------------------------------------------------------------- + Total forces( 363) : 0.408343E-04 -0.927255E-04 0.942950E-03 + atom # 364 + Hellmann-Feynman : 0.404954E-01 -0.237164E-01 -0.184110E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116803E-02 -0.652149E-03 -0.747182E-02 + Hartree pot. SCF incomplete : 0.553662E-07 0.174465E-06 -0.666760E-05 + Pulay + GGA : -0.411129E-01 0.240626E-01 0.190739E+01 + Van der Waals : -0.248013E-03 0.146666E-03 -0.583060E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.302574E-03 -0.159130E-03 0.505184E-03 + atom # 365 + Hellmann-Feynman : 0.916548E-05 0.768868E-02 0.181875E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.154074E-07 0.147931E-03 0.546277E-02 + Hartree pot. SCF incomplete : -0.712685E-06 -0.145803E-06 -0.282203E-05 + Pulay + GGA : -0.787233E-05 -0.891710E-02 -0.182837E+01 + Van der Waals : 0.404036E-04 -0.245917E-04 0.586271E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.409687E-04 -0.110523E-02 0.544676E-01 + atom # 366 + Hellmann-Feynman : 0.256485E-01 0.148227E-01 0.144096E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201465E-03 0.750717E-04 -0.303653E-02 + Hartree pot. SCF incomplete : -0.120772E-05 -0.679033E-06 0.653050E-05 + Pulay + GGA : -0.254048E-01 -0.146864E-01 -0.144720E+02 + Van der Waals : -0.461665E-04 0.148070E-04 0.884434E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.397813E-03 0.225442E-03 0.229770E-01 + atom # 367 + Hellmann-Feynman : -0.128328E-04 -0.360239E-02 -0.156338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.710897E-08 -0.218232E-05 -0.821692E-04 + Hartree pot. SCF incomplete : 0.683820E-06 0.390493E-06 0.284758E-05 + Pulay + GGA : 0.121446E-04 0.357553E-02 0.156489E+00 + Van der Waals : 0.263046E-07 0.142011E-04 0.206909E-03 + ---------------------------------------------------------------- + Total forces( 367) : 0.290652E-07 -0.144599E-04 0.278708E-03 + atom # 368 + Hellmann-Feynman : 0.104791E-04 0.840368E-04 -0.227582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.560288E-08 0.263314E-06 -0.151175E-02 + Hartree pot. SCF incomplete : -0.133169E-06 -0.704035E-07 -0.247619E-05 + Pulay + GGA : -0.114106E-04 -0.125464E-03 0.200548E+00 + Van der Waals : 0.119141E-06 -0.749398E-07 -0.329241E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.951192E-06 -0.413098E-04 -0.318407E-01 + atom # 369 + Hellmann-Feynman : 0.510040E-01 0.294716E-01 -0.614367E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353195E-05 -0.687189E-06 0.187704E-05 + Hartree pot. SCF incomplete : -0.442100E-07 -0.423757E-07 -0.591052E-06 + Pulay + GGA : -0.499151E-01 -0.288524E-01 0.575177E+00 + Van der Waals : 0.743808E-05 0.420545E-05 -0.474986E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.109271E-02 0.622644E-03 -0.396642E-01 + atom # 370 + Hellmann-Feynman : -0.246369E-04 0.920745E-01 0.438021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.641665E-08 0.751588E-05 0.751459E-04 + Hartree pot. SCF incomplete : 0.117843E-04 -0.480633E-05 -0.467515E-05 + Pulay + GGA : 0.101800E-04 -0.920742E-01 -0.436536E+00 + Van der Waals : -0.272449E-06 -0.622350E-04 -0.363252E-03 + ---------------------------------------------------------------- + Total forces( 370) : -0.295149E-05 -0.592742E-04 0.119189E-02 + atom # 371 + Hellmann-Feynman : 0.513649E-05 0.932234E-04 0.368859E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183895E-08 0.303736E-06 0.181208E-03 + Hartree pot. SCF incomplete : 0.185885E-05 0.978740E-06 -0.532873E-05 + Pulay + GGA : -0.688849E-05 -0.860049E-04 -0.368240E+00 + Van der Waals : -0.135354E-06 -0.831880E-06 -0.152500E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.303537E-07 0.766904E-05 0.642321E-03 + atom # 372 + Hellmann-Feynman : 0.133136E-01 0.770147E-02 -0.386339E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.966094E-05 -0.562335E-05 -0.126319E-03 + Hartree pot. SCF incomplete : -0.164249E-06 -0.428753E-07 0.172872E-05 + Pulay + GGA : -0.134222E-01 -0.775433E-02 0.387071E+00 + Van der Waals : 0.483578E-04 0.267551E-04 0.353417E-03 + ---------------------------------------------------------------- + Total forces( 372) : -0.701430E-04 -0.317738E-04 0.960529E-03 + atom # 373 + Hellmann-Feynman : 0.112253E-04 -0.973765E-02 0.619007E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130228E-07 -0.495370E-05 0.369953E-03 + Hartree pot. SCF incomplete : -0.428488E-05 0.173073E-05 -0.736808E-05 + Pulay + GGA : -0.664091E-05 0.984681E-02 -0.618514E+00 + Van der Waals : -0.219407E-05 -0.536771E-05 0.334032E-03 + ---------------------------------------------------------------- + Total forces( 373) : -0.190762E-05 0.100567E-03 0.118924E-02 + atom # 374 + Hellmann-Feynman : -0.480710E-04 -0.103930E-03 -0.383117E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177673E-07 -0.525956E-06 -0.213519E-03 + Hartree pot. SCF incomplete : 0.135073E-04 0.769404E-05 -0.208324E-05 + Pulay + GGA : 0.324206E-04 0.104804E-03 0.384459E+00 + Van der Waals : 0.199896E-06 0.284474E-05 0.267013E-03 + ---------------------------------------------------------------- + Total forces( 374) : -0.192542E-05 0.108873E-04 0.139289E-02 + atom # 375 + Hellmann-Feynman : 0.181214E-01 0.103069E-01 0.142053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.142964E-04 -0.915492E-05 -0.126143E-03 + Hartree pot. SCF incomplete : -0.669578E-05 -0.387137E-05 -0.394680E-05 + Pulay + GGA : -0.181123E-01 -0.102892E-01 -0.140730E+00 + Van der Waals : -0.906416E-05 -0.496538E-05 0.119202E-03 + ---------------------------------------------------------------- + Total forces( 375) : -0.210042E-04 -0.344722E-06 0.131195E-02 + atom # 376 + Hellmann-Feynman : -0.113997E-03 0.897584E-01 -0.144119E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.519434E-07 0.580786E-03 0.577265E-02 + Hartree pot. SCF incomplete : -0.519485E-07 0.283245E-06 0.467735E-05 + Pulay + GGA : 0.486051E-04 -0.898030E-01 0.144955E+02 + Van der Waals : 0.657284E-04 -0.287059E-03 -0.885558E-01 + ---------------------------------------------------------------- + Total forces( 376) : 0.336310E-06 0.249405E-03 0.890478E-03 + atom # 377 + Hellmann-Feynman : -0.127414E-04 -0.232779E-03 0.334716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172950E-06 0.305082E-05 0.208845E-02 + Hartree pot. SCF incomplete : 0.754808E-06 0.380129E-06 -0.274186E-05 + Pulay + GGA : 0.976103E-05 0.226909E-03 -0.338258E+00 + Van der Waals : -0.108845E-05 0.167670E-04 0.276066E-02 + ---------------------------------------------------------------- + Total forces( 377) : -0.348699E-05 0.143273E-04 0.130475E-02 + atom # 378 + Hellmann-Feynman : 0.113016E-01 0.620125E-02 -0.179243E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198277E-03 0.130939E-03 -0.655645E-02 + Hartree pot. SCF incomplete : 0.745650E-08 0.169144E-07 -0.817001E-05 + Pulay + GGA : -0.112055E-01 -0.621111E-02 0.185867E+01 + Van der Waals : -0.195146E-03 -0.508401E-04 -0.580936E-01 + ---------------------------------------------------------------- + Total forces( 378) : 0.992690E-04 0.702533E-04 0.158441E-02 + atom # 379 + Hellmann-Feynman : -0.554484E-01 -0.622766E-01 0.190662E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.592319E-04 0.357418E-03 0.524183E-02 + Hartree pot. SCF incomplete : -0.933908E-06 -0.444441E-06 -0.247304E-05 + Pulay + GGA : 0.538009E-01 0.588213E-01 -0.191671E+01 + Van der Waals : 0.550566E-04 -0.204255E-04 0.585855E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.165256E-02 -0.311872E-02 0.537279E-01 + atom # 380 + Hellmann-Feynman : -0.227195E-04 -0.953458E-01 0.144360E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249683E-07 0.457749E-03 -0.231180E-02 + Hartree pot. SCF incomplete : -0.110850E-06 -0.165757E-05 0.592593E-05 + Pulay + GGA : 0.227492E-04 0.906515E-01 -0.144976E+02 + Van der Waals : -0.359360E-04 -0.259247E-04 0.884690E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.359921E-04 -0.426409E-02 0.245554E-01 + atom # 381 + Hellmann-Feynman : -0.555404E-01 0.292500E-01 -0.197792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127630E-04 -0.527252E-05 -0.103057E-03 + Hartree pot. SCF incomplete : 0.756431E-06 0.521687E-06 0.205379E-05 + Pulay + GGA : 0.555386E-01 -0.293241E-01 0.197836E+00 + Van der Waals : 0.639112E-05 0.102775E-04 0.310655E-03 + ---------------------------------------------------------------- + Total forces( 381) : 0.180927E-04 -0.685708E-04 0.253455E-03 + atom # 382 + Hellmann-Feynman : -0.501310E-01 -0.216337E-01 -0.239409E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.840318E-05 0.185410E-04 -0.152507E-02 + Hartree pot. SCF incomplete : -0.156366E-06 0.258723E-06 -0.287071E-05 + Pulay + GGA : 0.480722E-01 0.200472E-01 0.209185E+00 + Van der Waals : -0.221974E-05 0.715801E-05 -0.327485E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.206955E-02 -0.156049E-02 -0.350268E-01 + atom # 383 + Hellmann-Feynman : -0.227087E-04 0.355585E-01 -0.646202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100465E-07 0.916743E-05 0.724849E-05 + Hartree pot. SCF incomplete : 0.756443E-07 0.143176E-06 -0.953674E-06 + Pulay + GGA : 0.207585E-04 -0.345753E-01 0.602944E+00 + Van der Waals : -0.238035E-06 -0.102745E-04 -0.526433E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.212269E-05 0.982198E-03 -0.437779E-01 + atom # 384 + Hellmann-Feynman : -0.453564E-01 0.177693E-01 0.436775E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.879471E-05 0.329694E-05 0.121399E-03 + Hartree pot. SCF incomplete : 0.375638E-05 0.279217E-05 -0.345246E-05 + Pulay + GGA : 0.452864E-01 -0.179904E-01 -0.435831E+00 + Van der Waals : 0.250953E-04 0.422282E-04 -0.375474E-03 + ---------------------------------------------------------------- + Total forces( 384) : -0.322810E-04 -0.172733E-03 0.686420E-03 + atom # 385 + Hellmann-Feynman : -0.366781E-01 0.196955E-01 0.472422E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.638591E-05 0.141899E-04 0.188308E-03 + Hartree pot. SCF incomplete : 0.465621E-06 0.840901E-07 0.582330E-06 + Pulay + GGA : 0.367166E-01 -0.198026E-01 -0.471817E+00 + Van der Waals : 0.254839E-04 0.154140E-04 -0.239569E-03 + ---------------------------------------------------------------- + Total forces( 385) : 0.580574E-04 -0.773270E-04 0.554662E-03 + atom # 386 + Hellmann-Feynman : -0.145507E-04 -0.125252E-01 -0.393228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.376782E-07 0.180230E-04 -0.110984E-03 + Hartree pot. SCF incomplete : -0.377991E-05 0.639241E-06 0.608553E-05 + Pulay + GGA : 0.204675E-04 0.123300E-01 0.393736E+00 + Van der Waals : 0.348242E-06 0.525511E-04 0.358795E-03 + ---------------------------------------------------------------- + Total forces( 386) : 0.244752E-05 -0.123975E-03 0.761466E-03 + atom # 387 + Hellmann-Feynman : 0.280705E-01 0.697472E-01 0.756519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.240592E-04 -0.148292E-04 0.230109E-03 + Hartree pot. SCF incomplete : 0.245960E-05 0.126129E-05 -0.113668E-05 + Pulay + GGA : -0.281446E-01 -0.697312E-01 -0.756994E+00 + Van der Waals : -0.252631E-04 0.359519E-04 0.287313E-03 + ---------------------------------------------------------------- + Total forces( 387) : -0.121015E-03 0.383127E-04 0.415325E-04 + atom # 388 + Hellmann-Feynman : -0.251876E-01 0.792974E-02 -0.422435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131993E-04 -0.175109E-05 -0.237725E-03 + Hartree pot. SCF incomplete : -0.180087E-04 -0.616646E-06 -0.300727E-06 + Pulay + GGA : 0.252392E-01 -0.797932E-02 0.423649E+00 + Van der Waals : -0.448307E-05 0.289786E-04 0.196190E-03 + ---------------------------------------------------------------- + Total forces( 388) : 0.422728E-04 -0.229720E-04 0.117202E-02 + atom # 389 + Hellmann-Feynman : -0.316005E-04 0.405334E-01 0.134771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336395E-08 0.376136E-05 -0.199052E-03 + Hartree pot. SCF incomplete : 0.118841E-04 0.495432E-05 0.619768E-05 + Pulay + GGA : 0.187331E-04 -0.404911E-01 -0.133823E+00 + Van der Waals : 0.903258E-06 -0.638636E-04 0.101800E-03 + ---------------------------------------------------------------- + Total forces( 389) : -0.833707E-07 -0.128047E-04 0.857329E-03 + atom # 390 + Hellmann-Feynman : 0.658018E-02 0.129462E+00 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134513E-02 0.100884E-02 0.912730E-02 + Hartree pot. SCF incomplete : 0.562274E-06 0.989925E-06 0.404417E-05 + Pulay + GGA : -0.580329E-02 -0.130915E+00 0.143056E+02 + Van der Waals : 0.252307E-03 0.604977E-03 -0.877959E-01 + ---------------------------------------------------------------- + Total forces( 390) : -0.315368E-03 0.160968E-03 -0.363063E-03 + atom # 391 + Hellmann-Feynman : -0.409329E-02 0.707351E-01 0.244729E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.396614E-04 0.184541E-04 0.204419E-02 + Hartree pot. SCF incomplete : -0.238980E-06 -0.579591E-06 -0.649016E-05 + Pulay + GGA : 0.396903E-02 -0.704796E-01 -0.248570E+00 + Van der Waals : 0.192839E-04 -0.170417E-03 0.275137E-02 + ---------------------------------------------------------------- + Total forces( 391) : -0.655518E-04 0.102981E-03 0.948110E-03 + atom # 392 + Hellmann-Feynman : 0.100922E-03 0.464188E-01 -0.184108E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.491577E-06 0.135659E-02 -0.746955E-02 + Hartree pot. SCF incomplete : 0.181415E-06 -0.465208E-07 -0.665486E-05 + Pulay + GGA : -0.689364E-04 -0.471813E-01 0.190741E+01 + Van der Waals : -0.323110E-04 -0.230348E-03 -0.583512E-01 + ---------------------------------------------------------------- + Total forces( 392) : 0.347348E-06 0.363664E-03 0.506694E-03 + atom # 393 + Hellmann-Feynman : -0.472670E-01 -0.143230E+00 0.197643E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.914075E-04 0.252442E-03 0.489658E-02 + Hartree pot. SCF incomplete : -0.854851E-06 -0.765120E-06 -0.248951E-05 + Pulay + GGA : 0.449549E-01 0.137154E+00 -0.198571E+01 + Van der Waals : 0.522969E-04 -0.178099E-04 0.585380E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.216919E-02 -0.584198E-02 0.541547E-01 + atom # 394 + Hellmann-Feynman : -0.927574E-01 -0.118882E+00 0.144416E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208281E-03 0.654236E-03 -0.123425E-02 + Hartree pot. SCF incomplete : -0.392538E-06 -0.204852E-05 0.399538E-05 + Pulay + GGA : 0.889338E-01 0.113131E+00 -0.145036E+02 + Van der Waals : -0.620352E-04 -0.402313E-04 0.885237E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.367780E-02 -0.513954E-02 0.253288E-01 + atom # 395 + Hellmann-Feynman : 0.536605E-01 -0.524711E-01 -0.106456E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.234909E-04 0.658529E-06 -0.999664E-04 + Hartree pot. SCF incomplete : 0.508437E-06 0.515608E-06 0.283028E-05 + Pulay + GGA : -0.536609E-01 0.524111E-01 0.106464E+00 + Van der Waals : -0.138766E-04 0.248527E-04 0.224093E-03 + ---------------------------------------------------------------- + Total forces( 395) : -0.372106E-04 -0.339269E-04 0.134890E-03 + atom # 396 + Hellmann-Feynman : -0.303785E-01 -0.468712E-01 -0.207180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.169803E-05 -0.290781E-04 -0.153540E-02 + Hartree pot. SCF incomplete : 0.591424E-06 -0.415604E-06 -0.295278E-05 + Pulay + GGA : 0.299318E-01 0.450903E-01 0.176792E+00 + Van der Waals : -0.547755E-05 -0.412854E-05 -0.326714E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.449852E-03 -0.181452E-02 -0.351937E-01 + atom # 397 + Hellmann-Feynman : -0.375446E-01 -0.403723E-01 -0.646509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.306761E-05 -0.276131E-04 0.117073E-05 + Hartree pot. SCF incomplete : 0.110607E-06 -0.760358E-06 -0.863474E-06 + Pulay + GGA : 0.360495E-01 0.394134E-01 0.604792E+00 + Van der Waals : -0.823822E-06 0.106311E-04 -0.508591E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.149890E-02 -0.976658E-03 -0.422246E-01 + atom # 398 + Hellmann-Feynman : 0.847380E-01 -0.213834E-01 0.496985E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.471287E-05 0.422097E-05 0.113763E-03 + Hartree pot. SCF incomplete : 0.177128E-05 0.131403E-04 -0.418384E-05 + Pulay + GGA : -0.849650E-01 0.210748E-01 -0.496812E+00 + Van der Waals : -0.664099E-04 0.247780E-04 -0.428634E-03 + ---------------------------------------------------------------- + Total forces( 398) : -0.296332E-03 -0.266405E-03 -0.146446E-03 + atom # 399 + Hellmann-Feynman : -0.263016E-02 0.153556E-01 0.452690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153140E-04 0.521997E-05 0.173110E-03 + Hartree pot. SCF incomplete : 0.750025E-06 -0.159131E-06 0.592107E-06 + Pulay + GGA : 0.260348E-02 -0.154939E-01 -0.452408E+00 + Van der Waals : -0.375473E-04 0.230818E-04 -0.156216E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.481676E-04 -0.110145E-03 0.299534E-03 + atom # 400 + Hellmann-Feynman : -0.477128E-01 0.467863E-01 -0.486142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131441E-04 0.147556E-05 -0.122404E-03 + Hartree pot. SCF incomplete : -0.950290E-06 -0.389125E-05 0.596801E-05 + Pulay + GGA : 0.476042E-01 -0.469945E-01 0.486135E+00 + Van der Waals : 0.354810E-04 -0.988023E-05 0.403314E-03 + ---------------------------------------------------------------- + Total forces( 400) : -0.609291E-04 -0.220438E-03 0.279859E-03 + atom # 401 + Hellmann-Feynman : -0.697770E-01 0.648769E-01 0.782242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.176758E-04 0.252606E-04 0.349703E-03 + Hartree pot. SCF incomplete : -0.197524E-06 -0.427325E-05 -0.792868E-05 + Pulay + GGA : 0.694562E-01 -0.649960E-01 -0.783902E+00 + Van der Waals : 0.116144E-03 0.162646E-03 0.489893E-03 + ---------------------------------------------------------------- + Total forces( 401) : -0.187206E-03 0.645284E-04 -0.827885E-03 + atom # 402 + Hellmann-Feynman : -0.449364E-01 -0.355931E-01 -0.490353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540862E-05 0.107545E-04 -0.229071E-03 + Hartree pot. SCF incomplete : -0.105190E-04 -0.155014E-04 -0.297203E-06 + Pulay + GGA : 0.447361E-01 0.352944E-01 0.490627E+00 + Van der Waals : -0.146267E-04 0.139070E-03 0.241230E-03 + ---------------------------------------------------------------- + Total forces( 402) : -0.220080E-03 -0.164323E-03 0.285858E-03 + atom # 403 + Hellmann-Feynman : -0.227162E-01 0.179365E-01 0.181891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.611021E-05 -0.797277E-05 -0.170940E-03 + Hartree pot. SCF incomplete : 0.107014E-04 0.756406E-05 0.614491E-05 + Pulay + GGA : 0.225350E-01 -0.181349E-01 -0.182356E+00 + Van der Waals : -0.214841E-04 0.130664E-03 0.157508E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.198081E-03 -0.680848E-04 -0.472066E-03 + atom # 404 + Hellmann-Feynman : 0.226671E+00 0.342061E+00 -0.145670E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312861E-03 0.207823E-02 0.444602E-02 + Hartree pot. SCF incomplete : 0.192800E-06 0.125896E-05 0.267226E-05 + Pulay + GGA : -0.230469E+00 -0.349297E+00 0.146449E+02 + Van der Waals : 0.458172E-02 0.575532E-02 -0.829195E-01 + ---------------------------------------------------------------- + Total forces( 404) : 0.470655E-03 0.598880E-03 -0.543223E-03 + atom # 405 + Hellmann-Feynman : 0.110055E+00 0.170771E+00 0.265470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.966767E-06 -0.215529E-04 0.183946E-02 + Hartree pot. SCF incomplete : -0.192559E-06 -0.344186E-06 -0.708083E-05 + Pulay + GGA : -0.110172E+00 -0.170547E+00 -0.270483E+00 + Van der Waals : -0.235113E-03 -0.130964E-03 0.247861E-02 + ---------------------------------------------------------------- + Total forces( 405) : -0.351514E-03 0.705998E-04 -0.701516E-03 + atom # 406 + Hellmann-Feynman : 0.987243E-01 0.225932E+00 -0.198514E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.129116E-02 0.147871E-02 -0.848420E-02 + Hartree pot. SCF incomplete : -0.360839E-06 0.165385E-06 -0.421452E-05 + Pulay + GGA : -0.974522E-01 -0.227986E+00 0.204880E+01 + Van der Waals : -0.275439E-03 0.519754E-03 -0.573182E-01 + ---------------------------------------------------------------- + Total forces( 406) : -0.294915E-03 -0.552561E-04 -0.214767E-02 + atom # 407 + Hellmann-Feynman : -0.147889E+00 0.308544E-01 0.197625E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281016E-03 -0.756697E-04 0.489688E-02 + Hartree pot. SCF incomplete : -0.107945E-05 -0.352204E-06 -0.248752E-05 + Pulay + GGA : 0.141470E+00 -0.298224E-01 -0.198553E+01 + Van der Waals : 0.498531E-04 -0.150393E-04 0.585353E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.608939E-02 0.940896E-03 0.541502E-01 + atom # 408 + Hellmann-Feynman : -0.103240E+00 -0.595650E-01 0.143915E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.588718E-03 0.298870E-03 -0.993834E-03 + Hartree pot. SCF incomplete : -0.205122E-05 -0.118515E-05 0.240168E-05 + Pulay + GGA : 0.979059E-01 0.564763E-01 -0.144527E+02 + Van der Waals : -0.972655E-04 -0.104055E-04 0.885453E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.484421E-02 -0.280142E-02 0.264238E-01 + atom # 409 + Hellmann-Feynman : -0.186024E-01 0.725941E-01 -0.106389E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120008E-04 -0.193120E-04 -0.100123E-03 + Hartree pot. SCF incomplete : 0.716059E-06 0.232883E-06 0.281517E-05 + Pulay + GGA : 0.185483E-01 -0.725618E-01 0.106401E+00 + Van der Waals : 0.147516E-04 -0.234326E-04 0.223149E-03 + ---------------------------------------------------------------- + Total forces( 409) : -0.506504E-04 -0.101916E-04 0.137243E-03 + atom # 410 + Hellmann-Feynman : -0.124071E+00 -0.717398E-01 -0.206303E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103974E-06 0.158625E-06 -0.155148E-02 + Hartree pot. SCF incomplete : 0.161348E-06 0.832931E-07 -0.306064E-05 + Pulay + GGA : 0.120266E+00 0.695000E-01 0.174731E+00 + Van der Waals : -0.765906E-05 -0.477499E-05 -0.326031E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.381235E-02 -0.224439E-02 -0.363877E-01 + atom # 411 + Hellmann-Feynman : -0.879221E-02 -0.511970E-02 -0.645156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174476E-04 -0.873895E-05 -0.494756E-05 + Hartree pot. SCF incomplete : -0.295831E-06 -0.173410E-06 -0.129795E-06 + Pulay + GGA : 0.789209E-02 0.459051E-02 0.601053E+00 + Van der Waals : -0.246171E-04 -0.137596E-04 -0.514040E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.942473E-03 -0.551856E-03 -0.446218E-01 + atom # 412 + Hellmann-Feynman : 0.238188E-01 0.841516E-01 0.497038E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.889853E-06 -0.616197E-05 0.113243E-03 + Hartree pot. SCF incomplete : 0.122098E-04 -0.518073E-05 -0.424412E-05 + Pulay + GGA : -0.242045E-01 -0.841772E-01 -0.496865E+00 + Van der Waals : -0.131906E-04 -0.675477E-04 -0.425726E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.385788E-03 -0.104554E-03 -0.143940E-03 + atom # 413 + Hellmann-Feynman : 0.117178E-02 0.646385E-03 0.452857E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.244403E-05 0.171734E-05 0.201296E-03 + Hartree pot. SCF incomplete : 0.190327E-05 0.102167E-05 -0.535433E-05 + Pulay + GGA : -0.130356E-02 -0.711334E-03 -0.452611E+00 + Van der Waals : 0.367740E-04 0.177681E-04 -0.269173E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.906557E-04 -0.444422E-04 0.172944E-03 + atom # 414 + Hellmann-Feynman : 0.386039E-01 0.223598E-01 -0.505672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.641745E-05 0.387006E-05 -0.140990E-03 + Hartree pot. SCF incomplete : -0.986149E-07 0.336125E-07 0.185933E-05 + Pulay + GGA : -0.388126E-01 -0.224707E-01 0.505344E+00 + Van der Waals : 0.112660E-04 0.636189E-05 0.458221E-03 + ---------------------------------------------------------------- + Total forces( 414) : -0.191106E-03 -0.100616E-03 -0.828951E-05 + atom # 415 + Hellmann-Feynman : 0.212018E-01 -0.930825E-01 0.782400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286951E-04 0.290846E-05 0.347135E-03 + Hartree pot. SCF incomplete : -0.380178E-05 0.192273E-05 -0.791593E-05 + Pulay + GGA : -0.214787E-01 0.928541E-01 -0.784069E+00 + Van der Waals : 0.199844E-03 0.566696E-04 0.499303E-03 + ---------------------------------------------------------------- + Total forces( 415) : -0.521563E-04 -0.166899E-03 -0.830512E-03 + atom # 416 + Hellmann-Feynman : -0.157350E-01 -0.907777E-02 -0.502520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125678E-04 0.681718E-05 -0.249754E-03 + Hartree pot. SCF incomplete : 0.133147E-04 0.759261E-05 -0.210053E-05 + Pulay + GGA : 0.151516E-01 0.874863E-02 0.502143E+00 + Van der Waals : 0.398498E-05 0.918374E-05 0.260339E-03 + ---------------------------------------------------------------- + Total forces( 416) : -0.553597E-03 -0.305547E-03 -0.367714E-03 + atom # 417 + Hellmann-Feynman : 0.523161E-01 0.302875E-01 0.901043E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.154760E-04 0.908452E-05 -0.164781E-03 + Hartree pot. SCF incomplete : -0.704643E-05 -0.413857E-05 -0.352492E-05 + Pulay + GGA : -0.528181E-01 -0.305789E-01 -0.915383E-01 + Van der Waals : -0.334187E-04 -0.508360E-06 0.195658E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.526902E-03 -0.286937E-03 -0.140670E-02 + atom # 418 + Hellmann-Feynman : 0.409538E+00 0.249116E-01 -0.145666E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.158087E-02 -0.123761E-02 0.445935E-02 + Hartree pot. SCF incomplete : 0.118427E-05 -0.455905E-06 0.267642E-05 + Pulay + GGA : -0.417609E+00 -0.244764E-01 0.146446E+02 + Van der Waals : 0.722380E-02 0.948727E-03 -0.830068E-01 + ---------------------------------------------------------------- + Total forces( 418) : 0.734509E-03 0.145880E-03 -0.538328E-03 + atom # 419 + Hellmann-Feynman : 0.967688E-01 0.557758E-01 0.364963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110771E-03 0.636988E-04 0.208317E-02 + Hartree pot. SCF incomplete : -0.650983E-07 -0.712230E-07 -0.217524E-05 + Pulay + GGA : -0.962237E-01 -0.554618E-01 -0.369614E+00 + Van der Waals : -0.141572E-03 -0.606733E-04 0.241136E-02 + ---------------------------------------------------------------- + Total forces( 419) : 0.514233E-03 0.317013E-03 -0.159292E-03 + atom # 420 + Hellmann-Feynman : 0.789963E+00 0.455801E+00 -0.120379E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197292E-03 -0.917999E-04 -0.465936E-02 + Hartree pot. SCF incomplete : -0.136639E-06 -0.559050E-07 -0.359802E-05 + Pulay + GGA : -0.789937E+00 -0.455844E+00 0.126238E+01 + Van der Waals : 0.129206E-02 0.795951E-03 -0.537867E-01 + ---------------------------------------------------------------- + Total forces( 420) : 0.112032E-02 0.661534E-03 0.131533E-03 + atom # 421 + Hellmann-Feynman : -0.146869E+00 0.848877E-01 0.194703E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.311817E-03 -0.198754E-03 0.486917E-02 + Hartree pot. SCF incomplete : -0.108332E-05 -0.569259E-07 -0.192302E-06 + Pulay + GGA : 0.140492E+00 -0.812048E-01 -0.195842E+01 + Van der Waals : 0.498840E-04 -0.289405E-04 0.584980E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.601660E-02 0.345516E-02 0.519853E-01 + atom # 422 + Hellmann-Feynman : -0.828929E-01 0.478274E-01 0.146114E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.461561E-03 -0.307426E-03 0.511379E-03 + Hartree pot. SCF incomplete : -0.960858E-06 0.862211E-06 0.155185E-05 + Pulay + GGA : 0.791693E-01 -0.456827E-01 -0.146688E+02 + Van der Waals : -0.703240E-04 0.407342E-04 0.885929E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.333325E-02 0.187887E-02 0.316888E-01 + atom # 423 + Hellmann-Feynman : 0.156745E-02 -0.814728E-03 -0.832764E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280813E-04 0.169593E-04 -0.109101E-03 + Hartree pot. SCF incomplete : -0.210220E-07 -0.380798E-06 0.325817E-05 + Pulay + GGA : -0.162974E-02 0.853154E-03 0.832919E-01 + Van der Waals : 0.322686E-04 -0.188281E-04 0.231751E-03 + ---------------------------------------------------------------- + Total forces( 423) : -0.581210E-04 0.361758E-04 0.141433E-03 + atom # 424 + Hellmann-Feynman : -0.761719E-01 0.305124E-01 -0.184046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192221E-04 -0.678624E-05 -0.155159E-02 + Hartree pot. SCF incomplete : 0.211542E-07 0.403288E-06 -0.318714E-05 + Pulay + GGA : 0.727138E-01 -0.298121E-01 0.152314E+00 + Van der Waals : -0.456637E-05 -0.267239E-05 -0.325419E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.348185E-02 0.691264E-03 -0.365414E-01 + atom # 425 + Hellmann-Feynman : -0.791960E-01 0.455849E-01 -0.698619E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.311827E-05 0.308603E-05 -0.147880E-04 + Hartree pot. SCF incomplete : -0.805963E-06 0.499735E-06 -0.195251E-05 + Pulay + GGA : 0.764633E-01 -0.440262E-01 0.652745E+00 + Van der Waals : -0.128377E-04 0.741783E-05 -0.511489E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.274944E-02 0.156972E-02 -0.464018E-01 + atom # 426 + Hellmann-Feynman : 0.760124E-01 -0.439046E-01 0.515380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100713E-04 0.582168E-05 0.124112E-03 + Hartree pot. SCF incomplete : -0.563426E-05 -0.121340E-05 0.225975E-05 + Pulay + GGA : -0.762037E-01 0.440258E-01 -0.515239E+00 + Van der Waals : -0.346623E-04 0.234798E-04 -0.467021E-03 + ---------------------------------------------------------------- + Total forces( 426) : -0.241701E-03 0.149314E-03 -0.199789E-03 + atom # 427 + Hellmann-Feynman : -0.289373E-01 0.210330E-01 0.497517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.194541E-05 0.100042E-04 0.206039E-03 + Hartree pot. SCF incomplete : 0.164886E-05 0.597430E-06 -0.994151E-06 + Pulay + GGA : 0.288006E-01 -0.209922E-01 -0.497361E+00 + Van der Waals : 0.451677E-04 -0.966910E-05 -0.208243E-03 + ---------------------------------------------------------------- + Total forces( 427) : -0.879170E-04 0.418022E-04 0.153138E-03 + atom # 428 + Hellmann-Feynman : -0.317840E-01 0.182064E-01 -0.527672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109318E-04 0.636899E-05 -0.149082E-03 + Hartree pot. SCF incomplete : 0.181190E-05 0.112239E-07 0.433488E-06 + Pulay + GGA : 0.316416E-01 -0.181189E-01 0.527323E+00 + Van der Waals : 0.309492E-04 -0.147924E-04 0.463481E-03 + ---------------------------------------------------------------- + Total forces( 428) : -0.120568E-03 0.791117E-04 -0.339755E-04 + atom # 429 + Hellmann-Feynman : -0.531844E-01 0.305085E-01 0.801415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102186E-04 -0.742818E-05 0.263325E-03 + Hartree pot. SCF incomplete : -0.753773E-06 -0.297517E-06 -0.379747E-05 + Pulay + GGA : 0.531041E-01 -0.304516E-01 -0.803576E+00 + Van der Waals : 0.286830E-03 -0.167040E-03 0.388919E-03 + ---------------------------------------------------------------- + Total forces( 429) : 0.216012E-03 -0.117861E-03 -0.151291E-02 + atom # 430 + Hellmann-Feynman : 0.567242E-01 -0.127048E-01 -0.514597E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127557E-04 -0.203448E-04 -0.245613E-03 + Hartree pot. SCF incomplete : 0.492141E-05 -0.782714E-06 -0.852918E-06 + Pulay + GGA : -0.570735E-01 0.126432E-01 0.513622E+00 + Van der Waals : -0.117135E-04 0.177844E-05 0.268669E-03 + ---------------------------------------------------------------- + Total forces( 430) : -0.343416E-03 -0.809784E-04 -0.952119E-03 + atom # 431 + Hellmann-Feynman : -0.385335E-01 0.222424E-01 0.143754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.279131E-04 -0.172703E-04 -0.152086E-03 + Hartree pot. SCF incomplete : -0.156225E-05 -0.297937E-06 0.733586E-06 + Pulay + GGA : 0.383056E-01 -0.220952E-01 -0.145812E+00 + Van der Waals : 0.801769E-04 -0.464738E-04 0.278511E-05 + ---------------------------------------------------------------- + Total forces( 431) : -0.121346E-03 0.831060E-04 -0.220668E-02 + atom # 432 + Hellmann-Feynman : 0.992984E+00 -0.572818E+00 -0.137271E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.509626E-02 -0.289838E-02 0.586382E-02 + Hartree pot. SCF incomplete : 0.161215E-06 -0.492343E-06 0.235956E-05 + Pulay + GGA : -0.100908E+01 0.582081E+00 0.137975E+02 + Van der Waals : 0.980853E-02 -0.566863E-02 -0.795379E-01 + ---------------------------------------------------------------- + Total forces( 432) : -0.118697E-02 0.696247E-03 -0.325005E-02 + atom # 433 + Hellmann-Feynman : -0.278672E+00 -0.734332E-01 0.249145E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.832168E-04 -0.182553E-03 0.205009E-02 + Hartree pot. SCF incomplete : 0.886043E-06 -0.260043E-06 -0.600955E-05 + Pulay + GGA : 0.278881E+00 0.735928E-01 -0.255213E+00 + Van der Waals : 0.591913E-03 0.400048E-04 0.283382E-02 + ---------------------------------------------------------------- + Total forces( 433) : 0.718334E-03 0.167617E-04 -0.119007E-02 + atom # 434 + Hellmann-Feynman : 0.790747E-01 -0.458389E-01 -0.247273E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.874432E-03 -0.496348E-03 -0.132791E-01 + Hartree pot. SCF incomplete : 0.749405E-06 -0.251407E-06 -0.299055E-05 + Pulay + GGA : -0.828053E-01 0.479799E-01 0.252836E+01 + Van der Waals : 0.338133E-02 -0.192792E-02 -0.421980E-01 + ---------------------------------------------------------------- + Total forces( 434) : 0.525910E-03 -0.283482E-03 0.148556E-03 + atom # 435 + Hellmann-Feynman : -0.264420E-01 0.793431E-01 0.190649E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355791E-03 -0.156003E-03 0.524190E-02 + Hartree pot. SCF incomplete : -0.303482E-06 0.149367E-06 -0.249776E-05 + Pulay + GGA : 0.242732E-01 -0.761893E-01 -0.191659E+01 + Van der Waals : 0.333301E-04 -0.367460E-04 0.585820E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.178001E-02 0.296122E-02 0.537238E-01 + atom # 436 + Hellmann-Feynman : -0.567609E-01 0.139881E+00 0.144415E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498241E-03 -0.568153E-03 -0.123415E-02 + Hartree pot. SCF incomplete : -0.159150E-05 0.120313E-05 0.309876E-05 + Pulay + GGA : 0.536976E-01 -0.133695E+00 -0.145035E+02 + Van der Waals : -0.813062E-04 0.752503E-04 0.885256E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.264796E-02 0.569341E-02 0.253331E-01 + atom # 437 + Hellmann-Feynman : 0.530344E-01 0.332807E-01 -0.197976E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117197E-04 -0.717550E-05 -0.103099E-03 + Hartree pot. SCF incomplete : -0.276973E-06 -0.157058E-06 0.293734E-05 + Pulay + GGA : -0.530996E-01 -0.332408E-01 0.198016E+00 + Van der Waals : 0.551681E-05 -0.100809E-04 0.313108E-03 + ---------------------------------------------------------------- + Total forces( 437) : -0.716452E-04 0.224485E-04 0.253241E-03 + atom # 438 + Hellmann-Feynman : -0.124539E-01 0.706952E-02 -0.159089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.266309E-04 0.155377E-04 -0.154054E-02 + Hartree pot. SCF incomplete : -0.138472E-06 0.161928E-06 -0.343397E-05 + Pulay + GGA : 0.119308E-01 -0.681406E-02 0.131758E+00 + Van der Waals : -0.647928E-05 0.351834E-05 -0.325934E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.556392E-03 0.274679E-03 -0.321341E-01 + atom # 439 + Hellmann-Feynman : -0.163230E-01 0.527037E-01 -0.646426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237929E-04 0.185411E-04 0.721783E-06 + Hartree pot. SCF incomplete : -0.711145E-06 0.736019E-06 -0.878124E-06 + Pulay + GGA : 0.162476E-01 -0.509516E-01 0.604707E+00 + Van der Waals : 0.801062E-05 -0.385790E-05 -0.507386E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.918420E-04 0.176755E-02 -0.422264E-01 + atom # 440 + Hellmann-Feynman : 0.379755E-01 0.303854E-01 0.436771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231284E-05 -0.917347E-05 0.120710E-03 + Hartree pot. SCF incomplete : -0.376062E-05 -0.521855E-05 0.235823E-05 + Pulay + GGA : -0.381413E-01 -0.302033E-01 -0.435840E+00 + Van der Waals : 0.270059E-04 -0.411474E-04 -0.370345E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.144799E-03 0.126498E-03 0.683451E-03 + atom # 441 + Hellmann-Feynman : 0.313102E-01 -0.181477E-01 0.515616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119617E-04 -0.678852E-05 0.196238E-03 + Hartree pot. SCF incomplete : 0.124612E-05 0.558034E-06 -0.152692E-05 + Pulay + GGA : -0.314622E-01 0.182330E-01 -0.515169E+00 + Van der Waals : 0.387489E-04 -0.178069E-04 -0.255136E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.100049E-03 0.612987E-04 0.386698E-03 + atom # 442 + Hellmann-Feynman : 0.642174E-01 0.176855E-01 -0.486053E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.572468E-05 -0.124435E-04 -0.123314E-03 + Hartree pot. SCF incomplete : 0.385146E-06 0.273770E-06 0.254282E-07 + Pulay + GGA : -0.643558E-01 -0.174778E-01 0.486052E+00 + Van der Waals : -0.279392E-04 -0.221674E-04 0.404676E-03 + ---------------------------------------------------------------- + Total forces( 442) : -0.171676E-03 0.173359E-03 0.280527E-03 + atom # 443 + Hellmann-Feynman : 0.463882E-01 -0.591806E-01 0.756539E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.169513E-05 0.281310E-04 0.231111E-03 + Hartree pot. SCF incomplete : -0.500721E-06 -0.822838E-06 -0.459786E-05 + Pulay + GGA : -0.463755E-01 0.592756E-01 -0.757026E+00 + Van der Waals : 0.782611E-04 -0.186540E-04 0.290876E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.888450E-04 0.103652E-03 0.298357E-04 + atom # 444 + Hellmann-Feynman : -0.104590E-01 0.588213E-02 -0.508499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.970562E-05 0.462693E-05 -0.227360E-03 + Hartree pot. SCF incomplete : 0.122201E-04 0.721207E-05 0.926468E-06 + Pulay + GGA : 0.102499E-01 -0.577483E-02 0.508752E+00 + Van der Waals : 0.113587E-03 -0.606654E-04 0.295327E-03 + ---------------------------------------------------------------- + Total forces( 444) : -0.929786E-04 0.584682E-04 0.322027E-03 + atom # 445 + Hellmann-Feynman : 0.267311E-01 0.106475E-01 0.181947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.600673E-05 0.950717E-05 -0.172652E-03 + Hartree pot. SCF incomplete : -0.381117E-05 -0.227204E-05 -0.619098E-06 + Pulay + GGA : -0.268109E-01 -0.103834E-01 -0.182423E+00 + Van der Waals : 0.119804E-03 -0.539676E-04 0.177943E-03 + ---------------------------------------------------------------- + Total forces( 445) : 0.302562E-04 0.217413E-03 -0.471754E-03 + atom # 446 + Hellmann-Feynman : 0.108522E+00 -0.704573E-01 -0.142269E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148117E-02 0.720878E-03 0.909798E-02 + Hartree pot. SCF incomplete : 0.354483E-06 -0.796786E-06 0.493281E-05 + Pulay + GGA : -0.110163E+00 0.704334E-01 0.143053E+02 + Van der Waals : 0.441160E-03 -0.484633E-03 -0.878530E-01 + ---------------------------------------------------------------- + Total forces( 446) : 0.281853E-03 0.211534E-03 -0.373953E-03 + atom # 447 + Hellmann-Feynman : 0.155085E+00 -0.897402E-01 0.211433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.257636E-03 0.148091E-03 0.173533E-02 + Hartree pot. SCF incomplete : 0.139210E-05 0.109220E-05 -0.330342E-05 + Pulay + GGA : -0.154791E+00 0.895739E-01 -0.216952E+00 + Van der Waals : -0.227491E-05 0.102916E-04 0.255287E-02 + ---------------------------------------------------------------- + Total forces( 447) : 0.351996E-04 -0.688368E-05 -0.123388E-02 + atom # 448 + Hellmann-Feynman : 0.146563E+00 -0.198587E+00 -0.198535E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189406E-02 0.376511E-03 -0.845005E-02 + Hartree pot. SCF incomplete : 0.176135E-06 0.261565E-06 -0.446275E-05 + Pulay + GGA : -0.148910E+00 0.198581E+00 0.204898E+01 + Van der Waals : 0.546896E-03 -0.642396E-04 -0.573282E-01 + ---------------------------------------------------------------- + Total forces( 448) : 0.944173E-04 0.305876E-03 -0.215749E-02 + atom # 449 + Hellmann-Feynman : 0.541529E-01 0.314646E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.135912E-03 0.598642E-04 0.541602E-02 + Hartree pot. SCF incomplete : 0.132535E-06 0.808160E-07 -0.225892E-05 + Pulay + GGA : -0.522448E-01 -0.303678E-01 -0.200992E+01 + Van der Waals : 0.227442E-04 -0.321115E-04 0.586292E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.206692E-02 0.112472E-02 0.586357E-01 + atom # 450 + Hellmann-Feynman : -0.855466E-01 0.140188E+00 0.142095E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.213480E-03 -0.331212E-03 -0.277152E-02 + Hartree pot. SCF incomplete : -0.913096E-06 0.897470E-06 0.685289E-05 + Pulay + GGA : 0.821549E-01 -0.135817E+00 -0.142809E+02 + Van der Waals : -0.498578E-04 0.512930E-04 0.884617E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.322903E-02 0.409260E-02 0.142888E-01 + atom # 451 + Hellmann-Feynman : 0.521611E-01 0.300982E-01 -0.181809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.431741E-05 0.341613E-05 -0.912521E-04 + Hartree pot. SCF incomplete : -0.544476E-06 -0.338754E-06 0.345821E-05 + Pulay + GGA : -0.522084E-01 -0.301234E-01 0.181876E+00 + Van der Waals : -0.425102E-04 -0.251306E-04 0.271896E-03 + ---------------------------------------------------------------- + Total forces( 451) : -0.860650E-04 -0.472427E-04 0.251128E-03 + atom # 452 + Hellmann-Feynman : 0.617368E-02 0.543800E-01 -0.239175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.200155E-04 -0.164322E-05 -0.152513E-02 + Hartree pot. SCF incomplete : 0.690458E-06 -0.436059E-07 -0.230103E-05 + Pulay + GGA : -0.648779E-02 -0.518682E-01 0.208958E+00 + Van der Waals : 0.728266E-05 -0.174958E-05 -0.327407E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.286116E-03 0.250838E-02 -0.350182E-01 + atom # 453 + Hellmann-Feynman : 0.271835E-01 0.165669E-01 -0.635413E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.218329E-05 0.292106E-05 0.256360E-05 + Hartree pot. SCF incomplete : -0.233470E-06 0.270841E-06 -0.143201E-05 + Pulay + GGA : -0.259032E-01 -0.160450E-01 0.596160E+00 + Van der Waals : 0.195243E-04 0.672699E-05 -0.514141E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.129739E-02 0.531855E-03 -0.397657E-01 + atom # 454 + Hellmann-Feynman : 0.536410E-01 0.310746E-01 0.420337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.127139E-04 0.709661E-05 0.628193E-04 + Hartree pot. SCF incomplete : -0.826586E-06 -0.477675E-06 0.184930E-05 + Pulay + GGA : -0.537280E-01 -0.311036E-01 -0.419017E+00 + Van der Waals : -0.209257E-04 -0.197724E-04 -0.327091E-03 + ---------------------------------------------------------------- + Total forces( 454) : -0.960974E-04 -0.421654E-04 0.105749E-02 + atom # 455 + Hellmann-Feynman : 0.352624E-01 0.220205E-01 0.472377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.150976E-04 -0.117113E-05 0.188231E-03 + Hartree pot. SCF incomplete : 0.925272E-06 0.889690E-06 -0.119442E-05 + Pulay + GGA : -0.353841E-01 -0.219885E-01 -0.471769E+00 + Van der Waals : 0.369983E-05 -0.311849E-04 -0.237497E-03 + ---------------------------------------------------------------- + Total forces( 455) : -0.101976E-03 0.536128E-06 0.557386E-03 + atom # 456 + Hellmann-Feynman : 0.528124E-01 -0.320728E-01 -0.417232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.272397E-05 -0.477399E-06 -0.122767E-03 + Hartree pot. SCF incomplete : 0.915061E-06 0.211218E-05 0.214754E-06 + Pulay + GGA : -0.529657E-01 0.321028E-01 0.417576E+00 + Van der Waals : -0.167939E-04 0.804741E-05 0.383740E-03 + ---------------------------------------------------------------- + Total forces( 456) : -0.166382E-03 0.396738E-04 0.604825E-03 + atom # 457 + Hellmann-Feynman : -0.605067E-03 -0.357289E-03 0.572060E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.108225E-04 0.593644E-05 0.367914E-03 + Hartree pot. SCF incomplete : 0.232574E-05 0.133282E-05 -0.111729E-05 + Pulay + GGA : 0.585758E-03 0.363111E-03 -0.571735E+00 + Van der Waals : 0.100720E-04 0.752509E-05 0.296220E-03 + ---------------------------------------------------------------- + Total forces( 457) : 0.391093E-05 0.206164E-04 0.987912E-03 + atom # 458 + Hellmann-Feynman : 0.193305E-01 0.178873E-01 -0.422499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.771262E-05 -0.119672E-04 -0.237627E-03 + Hartree pot. SCF incomplete : 0.159651E-05 0.499076E-05 -0.604863E-06 + Pulay + GGA : -0.194131E-01 -0.178721E-01 0.423714E+00 + Van der Waals : 0.389784E-04 -0.154669E-04 0.199800E-03 + ---------------------------------------------------------------- + Total forces( 458) : -0.497087E-04 -0.725113E-05 0.117624E-02 + atom # 459 + Hellmann-Feynman : 0.244928E-01 -0.129472E-01 0.217408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129206E-04 0.152327E-04 -0.163857E-03 + Hartree pot. SCF incomplete : -0.838846E-06 -0.101079E-05 0.947587E-07 + Pulay + GGA : -0.245755E-01 0.130446E-01 -0.216533E+00 + Van der Waals : 0.640741E-05 0.194770E-04 -0.214534E-04 + ---------------------------------------------------------------- + Total forces( 459) : -0.642301E-04 0.131147E-03 0.689244E-03 + atom # 460 + Hellmann-Feynman : 0.120847E+00 0.697821E-01 -0.142409E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246393E-03 0.182262E-03 0.622625E-02 + Hartree pot. SCF incomplete : 0.353435E-07 -0.349352E-07 0.506918E-05 + Pulay + GGA : -0.120832E+00 -0.697409E-01 0.143239E+02 + Van der Waals : 0.719079E-04 -0.148106E-04 -0.886138E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.333866E-03 0.208553E-03 0.652992E-03 + atom # 461 + Hellmann-Feynman : 0.634001E-01 -0.320252E-01 0.244629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236577E-05 -0.434950E-04 0.204545E-02 + Hartree pot. SCF incomplete : 0.160839E-06 0.110770E-05 -0.487092E-05 + Pulay + GGA : -0.631565E-01 0.320157E-01 -0.248471E+00 + Van der Waals : -0.131666E-03 0.788289E-04 0.274908E-02 + ---------------------------------------------------------------- + Total forces( 461) : 0.109761E-03 0.269398E-04 0.948021E-03 + atom # 462 + Hellmann-Feynman : -0.200928E-02 0.277398E-01 -0.189570E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.820043E-03 0.342794E-03 -0.662738E-02 + Hartree pot. SCF incomplete : -0.124638E-06 0.490181E-06 -0.733030E-05 + Pulay + GGA : 0.157846E-02 -0.280755E-01 0.196113E+01 + Van der Waals : -0.190024E-04 0.183632E-03 -0.582186E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.370101E-03 0.191208E-03 0.575362E-03 + atom # 463 + Hellmann-Feynman : 0.554449E-01 -0.622796E-01 0.190661E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.591874E-04 0.357474E-03 0.524177E-02 + Hartree pot. SCF incomplete : -0.376215E-07 -0.344392E-06 -0.246515E-05 + Pulay + GGA : -0.537950E-01 0.588242E-01 -0.191671E+01 + Van der Waals : 0.250819E-04 -0.206398E-04 0.585842E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.173416E-02 -0.311884E-02 0.537258E-01 + atom # 464 + Hellmann-Feynman : 0.784691E-01 -0.143985E+00 0.142099E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144394E-03 0.288796E-03 -0.277184E-02 + Hartree pot. SCF incomplete : 0.331654E-06 -0.126948E-05 0.681096E-05 + Pulay + GGA : -0.763816E-01 0.138858E+00 -0.142813E+02 + Van der Waals : -0.168865E-04 -0.365878E-05 0.884612E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.192655E-02 -0.484337E-02 0.143054E-01 + atom # 465 + Hellmann-Feynman : 0.555267E-01 0.292543E-01 -0.197794E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.127497E-04 -0.526778E-05 -0.103054E-03 + Hartree pot. SCF incomplete : -0.288400E-06 -0.164119E-06 0.295491E-05 + Pulay + GGA : -0.555262E-01 -0.293275E-01 0.197837E+00 + Van der Waals : -0.726079E-05 0.985625E-05 0.309279E-03 + ---------------------------------------------------------------- + Total forces( 465) : -0.198208E-04 -0.687440E-04 0.252557E-03 + atom # 466 + Hellmann-Feynman : 0.501277E-01 -0.216530E-01 -0.239410E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839338E-05 0.185447E-04 -0.152507E-02 + Hartree pot. SCF incomplete : 0.266311E-06 0.605333E-06 -0.232619E-05 + Pulay + GGA : -0.480725E-01 0.200659E-01 0.209186E+00 + Van der Waals : 0.240659E-05 0.715328E-05 -0.327518E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.206627E-02 -0.156084E-02 -0.350265E-01 + atom # 467 + Hellmann-Feynman : 0.278800E-01 0.153604E-01 -0.635586E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.373237E-06 -0.124142E-05 0.258126E-05 + Hartree pot. SCF incomplete : 0.146171E-06 -0.363306E-06 -0.143758E-05 + Pulay + GGA : -0.267754E-01 -0.145262E-01 0.596330E+00 + Van der Waals : 0.152991E-04 0.144144E-04 -0.514908E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.112041E-02 0.847012E-03 -0.397703E-01 + atom # 468 + Hellmann-Feynman : 0.453703E-01 0.177492E-01 0.436766E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.881406E-05 0.329609E-05 0.121423E-03 + Hartree pot. SCF incomplete : -0.634803E-05 -0.598255E-06 0.230150E-05 + Pulay + GGA : -0.452950E-01 -0.179672E-01 -0.435829E+00 + Van der Waals : -0.253035E-04 0.422276E-04 -0.375826E-03 + ---------------------------------------------------------------- + Total forces( 468) : 0.348660E-04 -0.173126E-03 0.684146E-03 + atom # 469 + Hellmann-Feynman : 0.366845E-01 0.196832E-01 0.472397E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634873E-05 0.141998E-04 0.188267E-03 + Hartree pot. SCF incomplete : 0.121954E-05 0.388721E-06 -0.114765E-05 + Pulay + GGA : -0.367223E-01 -0.197910E-01 -0.471789E+00 + Van der Waals : -0.265993E-04 0.139399E-04 -0.239578E-03 + ---------------------------------------------------------------- + Total forces( 469) : -0.568801E-04 -0.792973E-04 0.555725E-03 + atom # 470 + Hellmann-Feynman : -0.142441E-02 0.618222E-01 -0.417325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119844E-05 0.253210E-05 -0.122073E-03 + Hartree pot. SCF incomplete : 0.221970E-05 -0.264762E-06 0.200271E-06 + Pulay + GGA : 0.136462E-02 -0.619502E-01 0.417673E+00 + Van der Waals : 0.832045E-06 -0.262651E-04 0.381855E-03 + ---------------------------------------------------------------- + Total forces( 470) : -0.555405E-04 -0.151995E-03 0.607638E-03 + atom # 471 + Hellmann-Feynman : -0.280550E-01 0.697564E-01 0.756538E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.240811E-04 -0.148207E-04 0.230099E-03 + Hartree pot. SCF incomplete : -0.970563E-06 -0.305792E-07 -0.449689E-05 + Pulay + GGA : 0.281266E-01 -0.697399E-01 -0.757012E+00 + Van der Waals : 0.255458E-04 0.380372E-04 0.286245E-03 + ---------------------------------------------------------------- + Total forces( 471) : 0.120228E-03 0.397206E-04 0.383204E-04 + atom # 472 + Hellmann-Feynman : 0.252288E-01 0.792239E-02 -0.422428E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131886E-04 -0.175728E-05 -0.237709E-03 + Hartree pot. SCF incomplete : 0.503368E-05 -0.109484E-05 -0.550114E-06 + Pulay + GGA : -0.252646E-01 -0.797055E-02 0.423643E+00 + Van der Waals : 0.485170E-05 0.291001E-04 0.196900E-03 + ---------------------------------------------------------------- + Total forces( 472) : -0.390887E-04 -0.219097E-04 0.117363E-02 + atom # 473 + Hellmann-Feynman : 0.966982E-03 0.276976E-01 0.217424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207793E-04 0.186421E-05 -0.164040E-03 + Hartree pot. SCF incomplete : -0.128070E-05 -0.224904E-06 -0.627109E-08 + Pulay + GGA : -0.940940E-03 -0.277834E-01 -0.216551E+00 + Van der Waals : 0.268969E-04 -0.164843E-04 -0.187014E-04 + ---------------------------------------------------------------- + Total forces( 473) : 0.724376E-04 -0.100643E-03 0.690981E-03 + atom # 474 + Hellmann-Feynman : -0.681373E-02 0.129314E+00 -0.142273E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134482E-02 0.100694E-02 0.912686E-02 + Hartree pot. SCF incomplete : -0.546495E-06 0.774147E-06 0.493064E-05 + Pulay + GGA : 0.593325E-02 -0.130730E+00 0.143056E+02 + Van der Waals : -0.149323E-03 0.569534E-03 -0.878310E-01 + ---------------------------------------------------------------- + Total forces( 474) : 0.314471E-03 0.161138E-03 -0.361871E-03 + atom # 475 + Hellmann-Feynman : 0.407865E-02 0.707355E-01 0.244756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.399359E-04 0.184898E-04 0.204410E-02 + Hartree pot. SCF incomplete : 0.103702E-05 -0.391091E-06 -0.487855E-05 + Pulay + GGA : -0.395907E-02 -0.704800E-01 -0.248601E+00 + Van der Waals : -0.211329E-04 -0.168829E-03 0.275573E-02 + ---------------------------------------------------------------- + Total forces( 475) : 0.595429E-04 0.104717E-03 0.950019E-03 + atom # 476 + Hellmann-Feynman : 0.232189E-01 -0.160081E-01 -0.189574E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.690633E-03 0.557644E-03 -0.662271E-02 + Hartree pot. SCF incomplete : 0.354779E-06 -0.384761E-06 -0.735114E-05 + Pulay + GGA : -0.236731E-01 0.157325E-01 0.196117E+01 + Van der Waals : 0.991960E-04 -0.379608E-04 -0.582111E-01 + ---------------------------------------------------------------- + Total forces( 476) : 0.335922E-03 0.243654E-03 0.581631E-03 + atom # 477 + Hellmann-Feynman : 0.287083E-05 -0.169400E+00 0.194729E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160573E-07 0.340407E-03 0.486887E-02 + Hartree pot. SCF incomplete : -0.590067E-06 -0.904245E-06 -0.215214E-06 + Pulay + GGA : -0.185650E-05 0.162037E+00 -0.195866E+01 + Van der Waals : 0.397743E-04 -0.105998E-04 0.585012E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.402147E-04 -0.703475E-02 0.519956E-01 + atom # 478 + Hellmann-Feynman : 0.926992E-01 -0.118891E+00 0.144416E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208234E-03 0.654227E-03 -0.123423E-02 + Hartree pot. SCF incomplete : 0.228247E-06 -0.196346E-05 0.310457E-05 + Pulay + GGA : -0.888767E-01 0.113139E+00 -0.145035E+02 + Van der Waals : -0.118736E-04 -0.411069E-04 0.885246E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.360264E-02 -0.514077E-02 0.253300E-01 + atom # 479 + Hellmann-Feynman : 0.199510E-04 0.192628E-02 -0.834323E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114850E-07 -0.314963E-04 -0.109131E-03 + Hartree pot. SCF incomplete : -0.316115E-06 0.220468E-06 0.324828E-05 + Pulay + GGA : -0.200855E-04 -0.199705E-02 0.834480E-01 + Van der Waals : 0.204371E-06 0.382417E-04 0.229482E-03 + ---------------------------------------------------------------- + Total forces( 479) : -0.234828E-06 -0.638029E-04 0.139325E-03 + atom # 480 + Hellmann-Feynman : -0.577348E-05 -0.143153E-01 -0.159297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113114E-09 -0.305229E-04 -0.154049E-02 + Hartree pot. SCF incomplete : 0.700166E-07 -0.225681E-06 -0.343389E-05 + Pulay + GGA : 0.571035E-05 0.136709E-01 0.131957E+00 + Van der Waals : 0.733857E-07 -0.571142E-05 -0.325992E-02 + ---------------------------------------------------------------- + Total forces( 480) : 0.801591E-07 -0.680798E-03 -0.321436E-01 + atom # 481 + Hellmann-Feynman : 0.375161E-01 -0.403655E-01 -0.646495E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.306154E-05 -0.276093E-04 0.118340E-05 + Hartree pot. SCF incomplete : 0.280988E-06 -0.958481E-06 -0.877699E-06 + Pulay + GGA : -0.360250E-01 0.394065E-01 0.604778E+00 + Van der Waals : 0.415046E-06 0.106307E-04 -0.508532E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.149483E-02 -0.976904E-03 -0.422254E-01 + atom # 482 + Hellmann-Feynman : 0.135155E-04 0.878599E-01 0.515417E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.479718E-08 -0.109189E-04 0.125073E-03 + Hartree pot. SCF incomplete : -0.397404E-05 -0.434741E-05 0.235391E-05 + Pulay + GGA : -0.938987E-05 -0.880787E-01 -0.515280E+00 + Van der Waals : -0.149432E-06 -0.354911E-04 -0.466930E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.261353E-08 -0.269586E-03 -0.201835E-03 + atom # 483 + Hellmann-Feynman : -0.130848E-04 0.362965E-01 0.515476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.332876E-08 0.142690E-04 0.196309E-03 + Hartree pot. SCF incomplete : 0.114279E-05 0.739927E-06 -0.148585E-05 + Pulay + GGA : 0.106085E-04 -0.364634E-01 -0.515031E+00 + Van der Waals : -0.174353E-05 0.422305E-04 -0.255498E-03 + ---------------------------------------------------------------- + Total forces( 483) : -0.307366E-05 -0.109612E-03 0.384185E-03 + atom # 484 + Hellmann-Feynman : 0.476834E-01 0.467970E-01 -0.486097E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.131501E-04 0.150870E-05 -0.122401E-03 + Hartree pot. SCF incomplete : 0.496024E-06 0.168813E-06 0.197786E-07 + Pulay + GGA : -0.475742E-01 -0.470120E-01 0.486097E+00 + Van der Waals : -0.378012E-04 -0.953450E-05 0.404598E-03 + ---------------------------------------------------------------- + Total forces( 484) : 0.587414E-04 -0.222850E-03 0.282154E-03 + atom # 485 + Hellmann-Feynman : -0.334495E-05 -0.612660E-01 0.801309E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.217575E-07 0.181354E-04 0.265486E-03 + Hartree pot. SCF incomplete : -0.677555E-06 -0.540808E-06 -0.383292E-05 + Pulay + GGA : 0.307936E-05 0.611801E-01 -0.803435E+00 + Van der Waals : 0.126618E-05 0.331823E-03 0.364692E-03 + ---------------------------------------------------------------- + Total forces( 485) : 0.344792E-06 0.263549E-03 -0.150049E-02 + atom # 486 + Hellmann-Feynman : -0.474262E-04 -0.119405E-01 -0.508525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.454384E-08 -0.969701E-05 -0.226633E-03 + Hartree pot. SCF incomplete : 0.124014E-04 0.691724E-05 0.913100E-06 + Pulay + GGA : 0.334985E-04 0.117157E-01 0.508781E+00 + Van der Waals : 0.105795E-06 0.132351E-03 0.290007E-03 + ---------------------------------------------------------------- + Total forces( 486) : -0.141596E-05 -0.952079E-04 0.320621E-03 + atom # 487 + Hellmann-Feynman : 0.226898E-01 0.179902E-01 0.181899E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.611002E-05 -0.795406E-05 -0.170927E-03 + Hartree pot. SCF incomplete : -0.387519E-05 -0.214758E-05 -0.633259E-06 + Pulay + GGA : -0.225159E-01 -0.181774E-01 -0.182356E+00 + Van der Waals : 0.221508E-04 0.129984E-03 0.157744E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.198354E-03 -0.673479E-04 -0.470771E-03 + atom # 488 + Hellmann-Feynman : -0.360183E-03 0.114694E+01 -0.137262E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.399145E-05 0.602221E-02 0.589749E-02 + Hartree pot. SCF incomplete : -0.327069E-06 0.416626E-06 0.233504E-05 + Pulay + GGA : 0.426025E-03 -0.116564E+01 0.137964E+02 + Van der Waals : -0.609902E-04 0.113093E-01 -0.793932E-01 + ---------------------------------------------------------------- + Total forces( 488) : 0.532985E-06 -0.136638E-02 -0.328166E-02 + atom # 489 + Hellmann-Feynman : 0.467549E-05 0.179243E+00 0.211737E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648414E-07 -0.296061E-03 0.173900E-02 + Hartree pot. SCF incomplete : 0.166891E-05 0.685405E-06 -0.329782E-05 + Pulay + GGA : -0.701183E-05 -0.178833E+00 -0.217280E+00 + Van der Waals : 0.283288E-06 -0.654215E-04 0.259070E-02 + ---------------------------------------------------------------- + Total forces( 489) : -0.448978E-06 0.492715E-04 -0.121606E-02 + atom # 490 + Hellmann-Feynman : -0.984669E-01 0.225936E+00 -0.198507E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.129152E-02 0.147827E-02 -0.848488E-02 + Hartree pot. SCF incomplete : 0.296080E-06 0.540610E-07 -0.446281E-05 + Pulay + GGA : 0.972716E-01 -0.227988E+00 0.204873E+01 + Van der Waals : 0.203285E-03 0.517913E-03 -0.573211E-01 + ---------------------------------------------------------------- + Total forces( 490) : 0.299854E-03 -0.555210E-04 -0.214931E-02 + atom # 491 + Hellmann-Feynman : -0.104995E+00 -0.604164E-01 0.196079E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.102582E-03 0.403165E-04 0.460097E-02 + Hartree pot. SCF incomplete : -0.509449E-06 -0.306863E-06 -0.309713E-06 + Pulay + GGA : 0.102567E+00 0.590151E-01 -0.197153E+01 + Van der Waals : 0.633852E-04 -0.961211E-05 0.584637E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.226255E-02 -0.137090E-02 0.523204E-01 + atom # 492 + Hellmann-Feynman : -0.394128E-04 -0.957230E-01 0.146109E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.766911E-08 0.491903E-03 0.510772E-03 + Hartree pot. SCF incomplete : 0.243913E-06 -0.125767E-05 0.160607E-05 + Pulay + GGA : 0.382184E-04 0.914135E-01 -0.146684E+02 + Van der Waals : -0.376914E-04 -0.139034E-04 0.885924E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.386342E-04 -0.383278E-02 0.316711E-01 + atom # 493 + Hellmann-Feynman : -0.135166E+00 -0.781192E-01 -0.459080E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.315041E-04 -0.172820E-04 -0.139316E-03 + Hartree pot. SCF incomplete : -0.745211E-06 -0.431828E-06 0.321734E-05 + Pulay + GGA : 0.135085E+00 0.780728E-01 0.459060E-01 + Van der Waals : 0.108467E-03 0.641084E-04 0.276715E-03 + ---------------------------------------------------------------- + Total forces( 493) : -0.459619E-05 0.176164E-07 0.138621E-03 + atom # 494 + Hellmann-Feynman : -0.116606E-01 -0.814086E-01 -0.183853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156455E-04 -0.129870E-04 -0.155142E-02 + Hartree pot. SCF incomplete : 0.372290E-06 -0.165976E-06 -0.317932E-05 + Pulay + GGA : 0.105702E-01 0.779961E-01 0.152128E+00 + Van der Waals : -0.424048E-05 -0.340491E-05 -0.325488E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.110989E-02 -0.342912E-02 -0.365348E-01 + atom # 495 + Hellmann-Feynman : -0.188772E-04 -0.913309E-01 -0.698712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801480E-08 -0.223592E-05 -0.144883E-04 + Hartree pot. SCF incomplete : 0.192409E-07 -0.946613E-06 -0.195029E-05 + Pulay + GGA : 0.165284E-04 0.881745E-01 0.652836E+00 + Van der Waals : -0.187393E-06 -0.144212E-04 -0.512640E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.252505E-05 -0.317406E-02 -0.464054E-01 + atom # 496 + Hellmann-Feynman : -0.988741E-03 -0.509240E-03 0.532798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110731E-04 -0.626507E-05 0.114170E-03 + Hartree pot. SCF incomplete : -0.640808E-06 -0.364017E-06 0.144128E-05 + Pulay + GGA : 0.795722E-03 0.411876E-03 -0.533179E+00 + Van der Waals : 0.153578E-04 0.968162E-05 -0.414961E-03 + ---------------------------------------------------------------- + Total forces( 496) : -0.189374E-03 -0.943111E-04 -0.680860E-03 + atom # 497 + Hellmann-Feynman : 0.368931E-02 -0.356341E-01 0.497472E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922803E-05 -0.246993E-05 0.206252E-03 + Hartree pot. SCF incomplete : 0.133091E-05 0.116618E-05 -0.105983E-05 + Pulay + GGA : -0.372444E-02 0.355058E-01 -0.497316E+00 + Van der Waals : 0.114773E-04 0.439861E-04 -0.209097E-03 + ---------------------------------------------------------------- + Total forces( 497) : -0.130970E-04 -0.855974E-04 0.152561E-03 + atom # 498 + Hellmann-Feynman : -0.102836E-04 -0.364602E-01 -0.527727E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175990E-07 -0.122536E-04 -0.148909E-03 + Hartree pot. SCF incomplete : 0.964954E-06 0.162195E-05 0.430977E-06 + Pulay + GGA : 0.916559E-05 0.363059E-01 0.527375E+00 + Van der Waals : 0.217008E-06 0.367466E-04 0.464610E-03 + ---------------------------------------------------------------- + Total forces( 498) : 0.815724E-07 -0.128102E-03 -0.360355E-04 + atom # 499 + Hellmann-Feynman : -0.174425E+00 -0.100774E+00 0.662264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.867154E-05 0.811048E-05 0.352311E-03 + Hartree pot. SCF incomplete : 0.344736E-05 0.199235E-05 -0.181525E-05 + Pulay + GGA : 0.174173E+00 0.100603E+00 -0.665380E+00 + Van der Waals : 0.172172E-03 0.138732E-03 0.215002E-03 + ---------------------------------------------------------------- + Total forces( 499) : -0.680378E-04 -0.218784E-04 -0.254984E-02 + atom # 500 + Hellmann-Feynman : 0.173208E-01 0.554144E-01 -0.514628E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104941E-04 0.215799E-04 -0.244705E-03 + Hartree pot. SCF incomplete : 0.183308E-05 0.472173E-05 -0.896908E-06 + Pulay + GGA : -0.175605E-01 -0.556727E-01 0.513658E+00 + Van der Waals : -0.693944E-05 -0.511107E-05 0.259756E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.255366E-03 -0.237060E-03 -0.955644E-03 + atom # 501 + Hellmann-Feynman : 0.113213E-04 -0.442760E-01 0.143712E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.735953E-09 0.344493E-04 -0.150624E-03 + Hartree pot. SCF incomplete : -0.103332E-05 -0.121861E-05 0.784733E-06 + Pulay + GGA : -0.996960E-05 0.440048E-01 -0.145753E+00 + Van der Waals : 0.698999E-06 0.114696E-03 -0.134175E-04 + ---------------------------------------------------------------- + Total forces( 501) : 0.101815E-05 -0.123301E-03 -0.220390E-02 + atom # 502 + Hellmann-Feynman : 0.456178E+01 0.263366E+01 -0.523953E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107842E-01 -0.619880E-02 0.167539E-01 + Hartree pot. SCF incomplete : 0.104467E-05 0.554128E-06 0.304111E-06 + Pulay + GGA : -0.455173E+01 -0.262773E+01 0.531068E+01 + Van der Waals : 0.261125E-03 0.136071E-04 -0.860687E-01 + ---------------------------------------------------------------- + Total forces( 502) : -0.471815E-03 -0.255883E-03 0.183249E-02 + atom # 503 + Hellmann-Feynman : -0.202976E+00 -0.204699E+00 0.248959E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198650E-03 0.245899E-04 0.205517E-02 + Hartree pot. SCF incomplete : 0.231725E-06 0.873447E-06 -0.599391E-05 + Pulay + GGA : 0.203250E+00 0.204788E+00 -0.255027E+00 + Van der Waals : 0.285372E-03 0.521228E-03 0.284121E-02 + ---------------------------------------------------------------- + Total forces( 503) : 0.361547E-03 0.635890E-03 -0.117709E-02 + atom # 504 + Hellmann-Feynman : 0.179930E-03 0.913550E-01 -0.247331E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.135364E-05 0.108051E-02 -0.133075E-01 + Hartree pot. SCF incomplete : 0.168166E-06 0.763965E-06 -0.297185E-05 + Pulay + GGA : -0.146006E-03 -0.957908E-01 0.252895E+01 + Van der Waals : -0.316591E-04 0.397290E-02 -0.421628E-01 + ---------------------------------------------------------------- + Total forces( 504) : 0.107953E-05 0.618343E-03 0.161173E-03 + atom # 505 + Hellmann-Feynman : -0.775569E-03 0.939039E-03 -0.664159E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.579795E-05 0.546196E-04 0.113738E-01 + Hartree pot. SCF incomplete : 0.135719E-06 0.747566E-07 0.188780E-04 + Pulay + GGA : 0.771789E-03 -0.963703E-03 0.674244E+01 + Van der Waals : 0.639832E-05 0.690771E-05 -0.951123E-01 + ---------------------------------------------------------------- + Total forces( 505) : -0.304442E-05 0.369380E-04 0.171342E-01 + atom # 506 + Hellmann-Feynman : -0.383317E-03 -0.932022E-04 0.991298E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.224239E-04 0.171923E-04 -0.530320E+00 + Hartree pot. SCF incomplete : -0.618176E-09 -0.343342E-08 -0.983134E-06 + Pulay + GGA : 0.361165E-03 0.137151E-03 -0.936977E+01 + Van der Waals : 0.323620E-06 -0.119447E-06 -0.139793E-01 + ---------------------------------------------------------------- + Total forces( 506) : 0.595302E-06 0.610178E-04 -0.108867E-02 + atom # 507 + Hellmann-Feynman : -0.318024E-04 -0.562505E-04 0.142259E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.631209E-05 -0.402158E-04 -0.419455E-01 + Hartree pot. SCF incomplete : 0.169656E-07 0.944987E-08 -0.189028E-05 + Pulay + GGA : 0.281247E-04 0.972191E-04 -0.136393E+01 + Van der Waals : -0.683887E-07 -0.194039E-05 -0.284737E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.258296E-05 -0.117812E-05 -0.117613E-01 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 94.729 s, Wall clock time: 94.708 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116991596E+08 eV + | Total energy corrected : -0.228525117039761E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525117087926E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 0.114504047512291E-06 0.795692782308113E-05 0.136911070118440E-03 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 0.126171192244903E-05 0.228097309832729E-03 -0.677016213078162E-03 + | 7 0.198658982161613E-06 0.669798130229054E-05 0.129557384146987E-03 + | 8 0.119505962641191E-03 0.800192537762046E-04 -0.329312953738850E-04 + | 9 0.177581838588545E-06 0.795752601593890E-04 -0.255531594502772E-02 + | 10 0.958486943774208E-06 0.191549515076418E-04 -0.167902800708156E-02 + | 11 0.122557525159060E-03 0.825857261565551E-04 -0.220494232295174E-02 + | 12 -0.115923759768938E-05 0.541491294105505E-03 0.184790660102433E-02 + | 13 -0.187989214585041E-06 0.106784058498552E-04 -0.159754191749904E-02 + | 14 -0.525888036432022E-03 -0.283756302450524E-03 0.149423136353533E-03 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 -0.126664063753626E-04 0.531438008795040E-04 0.138502602499709E-03 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.881913948118695E-04 0.399382315030259E-03 -0.146773391880229E-03 + | 21 -0.730813713988882E-04 0.647430307235336E-04 0.152980508315200E-03 + | 22 -0.442861155838117E-06 0.229427836571489E-03 -0.121180330951276E-04 + | 23 0.135088978542870E-03 0.152847213894192E-03 -0.833264423501637E-03 + | 24 -0.852361105176878E-04 0.352316670395278E-03 -0.953590662763202E-03 + | 25 -0.560640627970288E-07 0.616938071696606E-03 -0.141093544823604E-02 + | 26 0.254857000958605E-03 -0.694003193511803E-03 -0.547854789948410E-03 + | 27 0.355819123317938E-03 -0.613082671460393E-03 -0.118331718842516E-02 + | 28 -0.261923666537958E-07 -0.127934397399047E-02 0.125090576520920E-03 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 -0.544788130791145E-04 0.267657457108222E-04 0.856492361312851E-04 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.152659559663498E-03 0.124794772899046E-03 0.344545034804950E-03 + | 35 -0.758941808585821E-04 0.107868070369827E-03 0.299753649425980E-03 + | 36 -0.622126610830564E-04 0.210995536191630E-03 0.185393187652250E-03 + | 37 0.666144033012592E-05 0.323007738459741E-03 0.282121210563755E-04 + | 38 -0.417949847419571E-04 0.290424449807960E-03 0.290889681971376E-03 + | 39 0.693336237311563E-05 0.485317647064755E-03 -0.103029114367247E-03 + | 40 0.467578895863368E-03 0.185860856950705E-04 0.240598667732040E-03 + | 41 0.232225414535878E-03 0.290491656431405E-03 -0.705161360525794E-03 + | 42 0.177405482188733E-03 -0.241627332747633E-03 -0.227763532706970E-03 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 -0.628664649920405E-05 -0.556575270064453E-04 0.871656197274259E-04 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 0.192395700326520E-04 -0.178393950003500E-03 0.347470764185413E-03 + | 49 -0.559788584155425E-04 -0.263012715795233E-04 0.311706130737141E-03 + | 50 -0.751996919842268E-04 -0.348052870282564E-04 0.200015505262812E-03 + | 51 0.271066505975840E-03 -0.139362497561372E-03 0.301728963808380E-04 + | 52 -0.620437155185073E-04 -0.220989670818915E-04 0.702741771242289E-03 + | 53 0.183037657084532E-04 0.230736360138238E-04 -0.123477037727639E-04 + | 54 0.237988430796883E-03 0.419383121335083E-03 0.241240932774902E-03 + | 55 0.131127250301252E-03 0.921327394849480E-04 0.561836634870759E-03 + | 56 0.257075776947102E-03 0.162679752318660E-03 0.492661592598759E-03 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 0.377299947171248E-04 -0.321776984352305E-04 0.135265940178647E-03 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 0.294476506422230E-03 -0.264242909634301E-03 -0.147174751510407E-03 + | 63 0.499487035632330E-04 -0.111832294477322E-03 0.300835894786506E-03 + | 64 0.142003876655515E-03 -0.147848554750900E-03 0.191847041900449E-03 + | 65 0.186896427485767E-03 0.639455073535793E-04 -0.831083072616848E-03 + | 66 0.223125694019424E-03 -0.167085950850576E-03 0.287915829865589E-03 + | 67 0.418276324379900E-03 -0.221561356815885E-03 -0.105396379080137E-03 + | 68 -0.471774229682879E-03 0.598282084650929E-03 -0.540286424268283E-03 + | 69 0.349731845909622E-03 0.738763869390254E-04 -0.697732410263498E-03 + | 70 -0.129788085656642E-03 0.292682845940922E-03 -0.224688565882842E-03 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 0.426749471277089E-05 0.397351372939132E-07 0.138230518258566E-03 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 0.189255736907339E-03 -0.930731781452584E-04 -0.679279316228751E-03 + | 77 0.132745653389928E-04 -0.839634946576195E-04 0.153363424659834E-03 + | 78 0.192658804330888E-03 -0.100491869760319E-03 -0.873651611201816E-05 + | 79 0.681420475508506E-04 -0.220407694519259E-04 -0.254883738562569E-02 + | 80 0.255713893739377E-03 -0.236380191345147E-03 -0.955172371877975E-03 + | 81 0.528391259627988E-03 -0.287280208337224E-03 -0.140649041262509E-02 + | 82 0.475157937605052E-03 -0.259400612629673E-03 0.183096734375829E-02 + | 83 -0.362933758173118E-03 0.635050881418589E-03 -0.117367467364612E-02 + | 84 -0.112074807457144E-02 0.658784081456906E-03 0.131955947747718E-03 + | 85 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 86 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 87 0.577623923183838E-04 0.363021258889586E-04 0.140940854842750E-03 + | 88 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 89 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 90 0.240733066926713E-03 0.149003422295737E-03 -0.197320737589446E-03 + | 91 0.881174156438754E-04 0.409922639073197E-04 0.153106777531611E-03 + | 92 0.229947359460334E-03 0.712985280487799E-04 0.280861366098408E-03 + | 93 -0.214913432761683E-03 -0.117225608807615E-03 -0.151169566778347E-02 + | 94 0.344286061154153E-03 -0.795989494616083E-04 -0.953622549486177E-03 + | 95 0.169385335900273E-03 -0.117330646657580E-03 -0.473101126648527E-03 + | 96 0.118697290913321E-02 0.694970112543200E-03 -0.325382295887062E-02 + | 97 -0.719330222411797E-03 0.182008919804293E-04 -0.118757151062402E-02 + | 98 0.205750196636184E-03 -0.206820537352712E-03 -0.215638496850268E-02 + | 99 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 100 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 101 0.120929158039912E-04 0.541988807652750E-04 0.137480278934161E-03 + | 102 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 103 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 104 0.899060389028921E-04 0.399755558524804E-03 -0.146118154514399E-03 + | 105 0.727645077972014E-04 0.651639915790922E-04 0.152885165891231E-03 + | 106 0.170072457502485E-03 0.173054524516160E-03 0.279590202192391E-03 + | 107 -0.135563441437858E-03 0.151298223862704E-03 -0.832118669690414E-03 + | 108 0.878118523037264E-04 0.352654697793898E-03 -0.954450474559534E-03 + | 109 -0.281762140059589E-04 0.218984096092301E-03 -0.473102631160735E-03 + | 110 -0.257286734620738E-03 -0.692404057334095E-03 -0.547745457232925E-03 + | 111 -0.355144649540380E-03 -0.612690389070545E-03 -0.118191680561740E-02 + | 112 -0.936846441366735E-04 0.304108274968464E-03 -0.215954288771199E-02 + | 113 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 114 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 115 0.258865675647984E-06 -0.932109955636049E-05 0.820551373393460E-04 + | 116 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 117 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 118 0.181171858084572E-05 0.372540175274197E-03 -0.146519477016597E-03 + | 119 0.170920410215497E-05 0.111068968299263E-03 0.171152093052131E-03 + | 120 0.619420973950732E-04 0.211025787487380E-03 0.185314293473537E-03 + | 121 -0.628631846723786E-06 0.168501086461636E-03 -0.470574010954452E-04 + | 122 0.268662248099294E-05 0.646840293073599E-03 -0.365083015331158E-03 + | 123 -0.735973257422853E-05 0.485061429263888E-03 -0.100677381690378E-03 + | 124 -0.104813248465181E-05 -0.308103582502442E-03 -0.136804604841772E-03 + | 125 -0.673282353305993E-06 -0.576114729995690E-03 -0.158828273969378E-03 + | 126 -0.177323245639693E-03 -0.240829105342082E-03 -0.227366569856312E-03 + | 127 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 128 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 129 -0.848742136219296E-05 -0.594439342829786E-06 -0.110376672193700E-04 + | 130 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 131 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 132 0.384447658780491E-04 0.346614516507107E-04 -0.209307662458833E-03 + | 133 -0.477499002121897E-04 0.201329789142388E-04 0.832388688842289E-04 + | 134 -0.343730310260580E-06 0.127879687490976E-03 -0.162919088033409E-03 + | 135 0.964061429526158E-04 0.647657045102436E-04 -0.382706925595432E-03 + | 136 -0.268317971352345E-04 0.208489364735635E-03 -0.103338340295924E-03 + | 137 0.300186653129372E-05 0.159397871123163E-03 -0.397802431887699E-03 + | 138 0.134905846955275E-03 0.934374044675254E-04 0.281781412000135E-03 + | 139 0.721800721356112E-04 0.101378075232747E-03 -0.198850411357311E-04 + | 140 -0.160954265203983E-05 0.507025494583519E-04 0.154573724097225E-03 + | 141 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 142 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 143 -0.107808090447696E-04 0.100775780839608E-04 0.830408458380018E-04 + | 144 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 145 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 146 0.318326273184434E-03 -0.166557367944735E-03 -0.143343998301345E-03 + | 147 -0.107299714128406E-04 -0.420707504313654E-04 0.808952873885002E-04 + | 148 0.106662030935724E-03 -0.501606928443405E-04 -0.157929221033968E-03 + | 149 0.141132538021280E-03 -0.661822167213908E-04 -0.517643579522867E-04 + | 150 0.159195958550643E-03 -0.112688189764600E-03 -0.101135154898226E-03 + | 151 0.131963780979930E-03 -0.594462038053458E-04 -0.403206273061598E-03 + | 152 -0.273909261128248E-03 0.176381855000473E-03 -0.140336088414477E-03 + | 153 0.114147286595508E-03 0.294264795605481E-04 -0.150425114196483E-04 + | 154 0.331432200435681E-04 -0.817360061628799E-05 0.150537370775002E-03 + | 155 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 156 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 157 0.504119982469947E-04 -0.116844901089318E-04 0.137614772544090E-03 + | 158 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 159 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 160 0.387003449791820E-03 -0.105098284677742E-03 -0.145792936669231E-03 + | 161 0.925275664555795E-04 -0.417270246341146E-04 0.174426342672388E-03 + | 162 0.206537228363806E-03 -0.318313215865118E-04 0.189745067228175E-03 + | 163 0.517395681777054E-04 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-0.117613092818008E-01 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.885432721 Ha -912149.702290230 eV + C Energy : -707.036919200 Ha -19239.453464045 eV + Total XC Energy : -34227.922351921 Ha -931389.155754276 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.361797659 Ha -860678.725365721 eV + C Energy LDA : -1297.438439016 Ha -35305.096229144 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 9663.186 s 9673.749 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.171342E-01 eV/A. + Maximum force component is 0.171342E-01 eV/A. + Present geometry is not yet converged. + + Relaxation step number 12: Predicting new coordinates. + + Advancing geometry using trust radius method. + | True / expected gain: -1.01E-03 eV / -2.74E-04 eV = 3.6731 + | Harmonic / expected gain: -3.54E-04 eV / -2.74E-04 eV = 1.2896 + * True gain / number of atoms: -1.99E-06 eV + | Hessian eigenvalues (eV/A^2): 1.29E-01 ... 2.66E+02 + | Use Quasi-Newton step of length |H^-1 F| = 1.03E-02 A. + Finished advancing geometry + | Time : 0.593 s + Updated atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000176 1.46868151 10.37707998 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000626 1.46837700 16.58802673 Cu + atom -0.00000314 0.00004682 12.44909713 Cu + atom 1.27153333 0.73419898 14.51689808 Cu + atom -0.00000765 1.47073554 22.79663635 Cu + atom -0.00000735 0.00016969 18.65583583 Cu + atom 1.27201581 0.73464365 20.72754267 Cu + atom 0.00004943 1.47509451 28.99330516 Cu + atom -0.00000726 0.00036853 24.85457447 Cu + atom 1.27151236 0.73450618 26.90860864 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 Cu + atom -1.27154337 3.67069077 10.37749377 Cu + atom -1.27149820 2.20229949 6.22904360 Cu + atom -0.00000000 2.93639931 8.30539147 Cu + atom -1.27165519 3.67071079 16.58922360 Cu + atom -1.27157622 2.20251621 12.44948366 Cu + atom -0.00000515 2.93661702 14.51753490 Cu + atom -1.27118156 3.67337437 22.80120713 Cu + atom -1.27151587 2.20269868 18.65601166 Cu + atom -0.00000749 2.93785273 20.72741305 Cu + atom -1.26950201 3.67232017 29.00939834 Cu + atom -1.27146161 2.20639556 24.86365663 Cu + atom -0.00000358 2.93218550 26.93226281 Cu + atom -2.54299640 5.87279863 4.15269573 Cu + atom -1.27149820 5.13869880 2.07634787 Cu + atom -2.54272724 5.87284127 10.37772275 Cu + atom -2.54299640 4.40459897 6.22904360 Cu + atom -1.27149820 5.13869880 8.30539147 Cu + atom -2.54302345 5.87346424 16.59054490 Cu + atom -2.54303711 4.40464353 12.44982894 Cu + atom -1.27165671 5.13897705 14.51889838 Cu + atom -2.54294120 5.87231172 22.80717036 Cu + atom -2.54334151 4.40535057 18.65807674 Cu + atom -1.27188785 5.14033074 20.73024611 Cu + atom -2.54318357 5.87207963 29.00896208 Cu + atom -2.54247627 4.40273604 24.87749419 Cu + atom -1.27101911 5.13779096 26.93545694 Cu + atom -3.81449460 8.07509811 4.15269573 Cu + atom -2.54299640 7.34099828 2.07634787 Cu + atom -3.81433696 8.07533587 10.37772410 Cu + atom -3.81449460 6.60689846 6.22904360 Cu + atom -2.54299640 7.34099828 8.30539147 Cu + atom -3.81403531 8.07492397 16.59054335 Cu + atom -3.81461873 6.60687530 12.45022092 Cu + atom -2.54272586 7.34123159 14.51838286 Cu + atom -3.81515848 8.07585758 22.80716794 Cu + atom -3.81451388 6.60705816 18.66064632 Cu + atom -2.54291458 7.34128590 20.73439601 Cu + atom -3.81554456 8.07587151 29.00895146 Cu + atom -3.81540828 6.60674205 24.87523402 Cu + atom -2.54451599 7.34052696 26.93565706 Cu + atom -5.08599280 10.27739760 4.15269573 Cu + atom -3.81449460 9.54329777 2.07634787 Cu + atom -5.08586463 10.27728862 10.37749257 Cu + atom -5.08599280 8.80919794 6.22904360 Cu + atom -3.81449460 9.54329777 8.30539147 Cu + atom -5.08599314 10.27734010 16.58921947 Cu + atom -5.08601714 8.80921515 12.44982864 Cu + atom -3.81439843 9.54313917 14.51889775 Cu + atom -5.08361127 10.27670330 22.80119444 Cu + atom -5.08566190 8.80878164 18.65807069 Cu + atom -3.81348045 9.54250698 20.73023957 Cu + atom -5.08375809 10.27877106 29.00932948 Cu + atom 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+------------------------------------------------------------ + Writing the current geometry to file "geometry.in.next_step". + Writing estimated Hessian matrix to file 'hessian.aims' + +------------------------------------------------------------ + Begin self-consistency loop: Re-initialization. + + Date : 20240615, Time : 015009.354 +------------------------------------------------------------ + + Initializing index lists of integration centers etc. from given atomic structure: + Mapping all atomic coordinates to central unit cell. + + Initializing the k-points + Using symmetry for reducing the k-points + | k-points reduced from: 4 to 4 + | Number of k-points : 4 + The eigenvectors in the calculations are REAL. + | Number of basis functions in the Hamiltonian integrals : 55282 + | Number of basis functions in a single unit cell : 20278 + | Number of centers in hartree potential : 5549 + | Number of centers in hartree multipole : 3552 + | Number of centers in electron density summation: 3054 + | Number of centers in basis integrals : 3190 + | Number of centers in integrals : 1753 + | Number of centers in hamiltonian : 3054 + | Consuming 0 KiB for k_phase. + | Number of super-cells (origin) [n_cells] : 75 + | Number of super-cells (after PM_index) [n_cells] : 10 + | Number of super-cells in hamiltonian [n_cells_in_hamiltonian]: 10 + | Size of matrix packed + index [n_hamiltonian_matrix_size] : 109916693 + Partitioning the integration grid into batches with parallel hashing+maxmin method. + | Number of batches: 165977 + | Maximal batch size: 200 + | Minimal batch size: 1 + | Average batch size: 69.668 + | Standard deviation of batch sizes: 21.612 + + Integration load balanced across 512 MPI tasks. + Work distribution over tasks is as follows: + Initializing partition tables, free-atom densities, potentials, etc. across the integration grid (initialize_grid_storage). + | Species 1: outer_partition_radius set to 6.029870734432609 AA . + | Species 2: outer_partition_radius set to 6.064445521808699 AA . + | Species 3: outer_partition_radius set to 6.038841212042898 AA . + | The sparse table of interatomic distances needs 36969.74 kbyte instead of 81408.80 kbyte of memory. + | Net number of integration points: 11563326 + | of which are non-zero points : 8189277 + | Numerical average free-atom electrostatic potential : -6.17406950 eV + Renormalizing the initial density to the exact electron count on the 3D integration grid. + | Initial density: Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031513497 + | Charge integration error : 0.0031513497 + | Normalization factor for density and gradient : 0.9999997850 + Renormalizing the free-atom superposition density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0031513497 + | Charge integration error : 0.0031513497 + | Normalization factor for density and gradient : 0.9999997850 + Obtaining max. number of non-zero basis functions in each batch (get_n_compute_maxes). + | Maximal number of non-zero basis functions: 2064 + Calculating total energy contributions from superposition of free atom densities. + use_local_index: Max. local matrix size = 7778481 + Initialize hartree_potential_storage + Integrating overlap matrix. + Time summed over all CPUs for integration: real work 9625.105 s, elapsed 13038.134 s + | Time get_set_sparse_local_matrix_scalapack: 1.184045 s + Normalizing ScaLAPACK eigenvectors + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.072 s + Finished Gram-Schmidt orthonormalization + | Time : 9.484 s + + End scf reinitialization - timings : max(cpu_time) wall_clock(cpu1) + | Time for scf. reinitialization : 77.650 s 77.673 s + | Boundary condition initialization : 2.675 s 2.635 s + | Integration : 39.195 s 38.759 s + | Grid partitioning : 9.629 s 9.628 s + | Preloading free-atom quantities on grid : 7.628 s 7.629 s + | Free-atom superposition energy : 0.552 s 0.552 s + | K.-S. eigenvector reorthonormalization : 9.515 s 9.500 s +------------------------------------------------------------ + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.353 s + | Time get_set_full_local_matrix_scalapack: 1.905966 s + Time summed over all CPUs for getting density from density matrix: real work 17962.524 s, elapsed 26267.292 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.066 s + Integration grid: deviation in total charge ( - N_e) = -9.094947E-12 + + Time for density update prior : max(cpu_time) wall_clock(cpu1) + | self-consistency iterative process : 56.349 s 56.335 s + +------------------------------------------------------------ + Begin self-consistency iteration # 1 + + Date : 20240615, Time : 015223.381 +------------------------------------------------------------ + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000000 + | Charge integration error : 0.0000000000 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.570982E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148390E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.570402E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : -0.00309602 eV/Angstrom + | Dipole correction potential jump : 0.33125053 eV + Time summed over all CPUs for potential: real work 4255.012 s, elapsed 18240.201 s + | RMS charge density error from multipole expansion : 0.436625E-01 + | Average real-space part of the electrostatic potential : -0.24512440 eV + + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.058 s + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11681.795 s, elapsed 14352.042 s + | Time get_set_full_local_matrix_scalapack: 1.597805 s + Start compute_balanced_batch_distribution + Done load balancing, time needed: 0.065 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Singularity check in k-point 1 (analysis for other k-points may follow below): + Overlap matrix is not singular + | Lowest and highest eigenvalues : 0.1185E-03, 0.2199E+02 + Finished singularity check of overlap matrix + | Time : 12.418 s + Starting ELPA eigensolver + Finished Cholesky decomposition + | Time : 12.250 s + Finished transformation to standard eigenproblem + | Time : 6.802 s + Finished solving standard eigenproblem + | Time : 21.491 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -5.09648902 eV + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.841296 -8948.22696 + 2 2.00000 -328.840467 -8948.20439 + 3 2.00000 -328.837441 -8948.12205 + 4 2.00000 -328.837429 -8948.12173 + 5 2.00000 -328.836586 -8948.09877 + 6 2.00000 -328.836220 -8948.08883 + 7 2.00000 -328.833777 -8948.02236 + 8 2.00000 -328.832992 -8948.00099 + 9 2.00000 -328.832477 -8947.98696 + 10 2.00000 -328.832452 -8947.98629 + 11 2.00000 -328.830014 -8947.91996 + 12 2.00000 -328.829134 -8947.89600 + 13 2.00000 -328.828928 -8947.89040 + 14 2.00000 -328.828854 -8947.88839 + 15 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0.908932 24.73331 + 10041 0.00000 0.909227 24.74133 + 10042 0.00000 0.909262 24.74227 + 10043 0.00000 0.909692 24.75397 + 10044 0.00000 0.910900 24.78685 + 10045 0.00000 0.911034 24.79051 + 10046 0.00000 0.911078 24.79169 + 10047 0.00000 0.911674 24.80791 + 10048 0.00000 0.911683 24.80815 + 10049 0.00000 0.912853 24.84000 + 10050 0.00000 0.913408 24.85510 + 10051 0.00000 0.913511 24.85789 + 10052 0.00000 0.913567 24.85943 + 10053 0.00000 0.913797 24.86569 + 10054 0.00000 0.913833 24.86665 + 10055 0.00000 0.913975 24.87053 + 10056 0.00000 0.914139 24.87498 + 10057 0.00000 0.914621 24.88811 + 10058 0.00000 0.915042 24.89955 + 10059 0.00000 0.915454 24.91077 + 10060 0.00000 0.915587 24.91439 + 10061 0.00000 0.916643 24.94314 + 10062 0.00000 0.916876 24.94945 + 10063 0.00000 0.916901 24.95014 + 10064 0.00000 0.918583 24.99593 + 10065 0.00000 0.918850 25.00318 + 10066 0.00000 0.919306 25.01560 + 10067 0.00000 0.919571 25.02279 + 10068 0.00000 0.919845 25.03026 + 10069 0.00000 0.919994 25.03431 + 10070 0.00000 0.920385 25.04495 + 10071 0.00000 0.920636 25.05178 + 10072 0.00000 0.920653 25.05223 + 10073 0.00000 0.921170 25.06632 + 10074 0.00000 0.921204 25.06725 + 10075 0.00000 0.921548 25.07658 + 10076 0.00000 0.921731 25.08157 + 10077 0.00000 0.921757 25.08227 + 10078 0.00000 0.921943 25.08733 + 10079 0.00000 0.922158 25.09320 + 10080 0.00000 0.923463 25.12871 + 10081 0.00000 0.923893 25.14041 + 10082 0.00000 0.923942 25.14173 + 10083 0.00000 0.925481 25.18363 + 10084 0.00000 0.925556 25.18565 + 10085 0.00000 0.926256 25.20471 + 10086 0.00000 0.926491 25.21110 + 10087 0.00000 0.926697 25.21670 + 10088 0.00000 0.926749 25.21813 + 10089 0.00000 0.926994 25.22479 + 10090 0.00000 0.927682 25.24352 + 10091 0.00000 0.927713 25.24436 + 10092 0.00000 0.927917 25.24990 + 10093 0.00000 0.927942 25.25059 + 10094 0.00000 0.928140 25.25596 + 10095 0.00000 0.928341 25.26145 + 10096 0.00000 0.928344 25.26151 + 10097 0.00000 0.928650 25.26985 + 10098 0.00000 0.928987 25.27901 + 10099 0.00000 0.929126 25.28280 + 10100 0.00000 0.929174 25.28411 + 10101 0.00000 0.929320 25.28807 + 10102 0.00000 0.929381 25.28975 + 10103 0.00000 0.929533 25.29388 + 10104 0.00000 0.930115 25.30971 + 10105 0.00000 0.930141 25.31041 + 10106 0.00000 0.930362 25.31643 + 10107 0.00000 0.930456 25.31901 + 10108 0.00000 0.931355 25.34346 + 10109 0.00000 0.931586 25.34975 + 10110 0.00000 0.931808 25.35579 + 10111 0.00000 0.932327 25.36990 + 10112 0.00000 0.932361 25.37082 + 10113 0.00000 0.933009 25.38847 + 10114 0.00000 0.933165 25.39272 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.09805838 eV (relative to internal zero) + | Occupation number: 1.17564042 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -5.09610890 eV (relative to internal zero) + | Occupation number: 0.95712881 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00194948 eV between HOMO at k-point 1 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00395643 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.03336245 eV + | Potential vacuum level, "lower" slab surface: -0.36461298 eV + | Work function ("upper" slab surface) : 5.06312657 eV + | Work function ("lower" slab surface) : 4.73187604 eV + | VBM (reference: upper vacuum level) : 5.06469593 eV + | CBM (reference: upper vacuum level) : 5.06274645 eV + + Total energy components: + | Sum of eigenvalues : -488775.58515678 Ha -13300260.38191366 eV + | XC energy correction : -34229.84294580 Ha -931441.41777271 eV + | XC potential correction : 44480.37673368 Ha 1210372.63400499 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 1019.97214670 Ha 27754.85426314 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00034594 Ha -0.00941353 eV + | --------------------------- + | Total energy : -839809.55217846 Ha -22852380.63110093 eV + | Total energy, T -> 0 : -839809.55252440 Ha -22852380.64051446 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.55287034 Ha -22852380.64992799 eV + + Derived energy quantities: + | Kinetic energy : 852327.90038801 Ha 23193022.21753585 eV + | Electrostatic energy : -1657907.60962067 Ha -45113961.43086407 eV + | Energy correction for multipole + | error in Hartree potential : -0.08175361 Ha -2.22462888 eV + | Sum of eigenvalues per atom : -26233.25519115 eV + | Total energy (T->0) per atom : -45073.72907399 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.72909256 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.218 s + | Time get_set_full_local_matrix_scalapack: 1.884455 s + Time summed over all CPUs for getting density from density matrix: real work 18190.431 s, elapsed 19988.220 s + Integration grid: deviation in total charge ( - N_e) = 1.309672E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1889E+01 + | Change of sum of eigenvalues : -0.1330E+08 eV + | Change of total energy : -0.2285E+08 eV + + +------------------------------------------------------------ + End self-consistency iteration # 1 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 166.061 s 166.075 s + | Charge density update : 43.813 s 43.815 s + | Density mixing & preconditioning : 0.005 s 0.004 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 35.797 s 35.800 s + | Integration : 28.138 s 28.139 s + | Solution of K.-S. eqns. : 58.143 s 58.149 s + | Total energy evaluation : 0.029 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.163 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 2 + + Date : 20240615, Time : 015509.509 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0023247852 + | Charge integration error : 0.0023247852 + | Normalization factor for density and gradient : 0.9999998414 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.262781E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148244E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.263030E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.03104556 eV/Angstrom + | Dipole correction potential jump : -3.32164249 eV + Time summed over all CPUs for potential: real work 4135.120 s, elapsed 4368.330 s + | RMS charge density error from multipole expansion : 0.435951E-01 + | Average real-space part of the electrostatic potential : -0.24529514 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.510 s, elapsed 12777.178 s + | Time get_set_full_local_matrix_scalapack: 1.962919 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.861 s + Finished solving standard eigenproblem + | Time : 21.367 s + Finished back-transformation of eigenvectors + | Time : 3.073 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.78792526 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.79126651 eV (relative to internal zero) + | Occupation number: 1.36344719 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.78632907 eV (relative to internal zero) + | Occupation number: 0.82140699 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00493744 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00884052 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488642.33217379 Ha -13296634.38375780 eV + | XC energy correction : -34229.67735546 Ha -931436.91183036 eV + | XC potential correction : 44480.16034705 Ha 1210366.74582512 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 883.69000722 Ha 24046.42856526 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018372 Ha -0.00499921 eV + | --------------------------- + | Total energy : -839812.63213125 Ha -22852464.44088046 eV + | Total energy, T -> 0 : -839812.63231497 Ha -22852464.44587968 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839812.63249868 Ha -22852464.45087889 eV + + Derived energy quantities: + | Kinetic energy : 852322.89077813 Ha 23192885.89911515 eV + | Electrostatic energy : -1657905.84555392 Ha -45113913.42816525 eV + | Energy correction for multipole + | error in Hartree potential : -0.08190159 Ha -2.22865573 eV + | Sum of eigenvalues per atom : -26226.10332102 eV + | Total energy (T->0) per atom : -45073.89437057 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.89438043 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.914254 s + Time summed over all CPUs for getting density from density matrix: real work 18187.975 s, elapsed 19981.786 s + Integration grid: deviation in total charge ( - N_e) = 1.018634E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9431E+00 + | Change of sum of eigenvalues : 0.3626E+04 eV + | Change of total energy : -0.8381E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 2 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.849 s 119.823 s + | Charge density update : 43.838 s 43.840 s + | Density mixing & preconditioning : 7.991 s 7.945 s + | Hartree multipole update : 0.096 s 0.096 s + | Hartree multipole summation : 8.659 s 8.660 s + | Integration : 25.072 s 25.073 s + | Solution of K.-S. eqns. : 34.141 s 34.147 s + | Total energy evaluation : 0.008 s 0.005 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 3 + + Date : 20240615, Time : 015709.386 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9958255257 + | Charge integration error : -0.0041744743 + | Normalization factor for density and gradient : 1.0000002848 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.233883E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148508E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.233592E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00788574 eV/Angstrom + | Dipole correction potential jump : -0.84371478 eV + Time summed over all CPUs for potential: real work 4135.835 s, elapsed 4369.165 s + | RMS charge density error from multipole expansion : 0.435859E-01 + | Average real-space part of the electrostatic potential : -0.24538570 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11875.255 s, elapsed 12765.863 s + | Time get_set_full_local_matrix_scalapack: 1.982468 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.917 s + Finished solving standard eigenproblem + | Time : 21.383 s + Finished back-transformation of eigenvectors + | Time : 3.068 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.89987348 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.90176802 eV (relative to internal zero) + | Occupation number: 1.21124595 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.89745243 eV (relative to internal zero) + | Occupation number: 0.73205878 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00431559 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00710436 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488668.46996012 Ha -13297345.62911146 eV + | XC energy correction : -34229.62037285 Ha -931435.36125468 eV + | XC potential correction : 44480.08583443 Ha 1210364.71823377 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 913.18280515 Ha 24848.96842984 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00021691 Ha -0.00590233 eV + | --------------------------- + | Total energy : -839809.29464964 Ha -22852373.62338521 eV + | Total energy, T -> 0 : -839809.29486655 Ha -22852373.62928754 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.29508346 Ha -22852373.63518988 eV + + Derived energy quantities: + | Kinetic energy : 852325.96310182 Ha 23192969.50129636 eV + | Electrostatic energy : -1657905.63737861 Ha -45113907.76342690 eV + | Energy correction for multipole + | error in Hartree potential : -0.08180459 Ha -2.22601610 eV + | Sum of eigenvalues per atom : -26227.50617182 eV + | Total energy (T->0) per atom : -45073.71524514 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.71525678 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.859916 s + Time summed over all CPUs for getting density from density matrix: real work 18181.724 s, elapsed 19972.996 s + Integration grid: deviation in total charge ( - N_e) = 1.036824E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2324E+01 + | Change of sum of eigenvalues : -0.7112E+03 eV + | Change of total energy : 0.9082E+02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 3 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.697 s 119.661 s + | Charge density update : 43.768 s 43.771 s + | Density mixing & preconditioning : 7.985 s 7.938 s + | Hartree multipole update : 0.104 s 0.104 s + | Hartree multipole summation : 8.654 s 8.654 s + | Integration : 25.035 s 25.037 s + | Solution of K.-S. eqns. : 34.096 s 34.105 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 4 + + Date : 20240615, Time : 015909.098 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9917305619 + | Charge integration error : -0.0082694381 + | Normalization factor for density and gradient : 1.0000005641 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.466639E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148648E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.466453E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00507692 eV/Angstrom + | Dipole correction potential jump : -0.54319218 eV + Time summed over all CPUs for potential: real work 4135.727 s, elapsed 4368.650 s + | RMS charge density error from multipole expansion : 0.435370E-01 + | Average real-space part of the electrostatic potential : -0.24540969 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11875.174 s, elapsed 12785.688 s + | Time get_set_full_local_matrix_scalapack: 1.927680 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.443 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95272316 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95311871 eV (relative to internal zero) + | Occupation number: 1.04460963 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95233747 eV (relative to internal zero) + | Occupation number: 0.95650095 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00078124 eV between HOMO at k-point 4 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00280030 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488679.22068255 Ha -13297638.17115326 eV + | XC energy correction : -34229.59195384 Ha -931434.58793392 eV + | XC potential correction : 44480.04872217 Ha 1210363.70835763 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 924.12732426 Ha 25146.78394728 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00030838 Ha -0.00839134 eV + | --------------------------- + | Total energy : -839809.10954622 Ha -22852368.58646495 eV + | Total energy, T -> 0 : -839809.10985460 Ha -22852368.59485629 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.11016298 Ha -22852368.60324763 eV + + Derived energy quantities: + | Kinetic energy : 852326.30845950 Ha 23192978.89895706 eV + | Electrostatic energy : -1657905.82605189 Ha -45113912.89748808 eV + | Energy correction for multipole + | error in Hartree potential : -0.08181980 Ha -2.22642997 eV + | Sum of eigenvalues per atom : -26228.08317782 eV + | Total energy (T->0) per atom : -45073.70531530 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70533185 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.850949 s + Time summed over all CPUs for getting density from density matrix: real work 18178.436 s, elapsed 19936.643 s + Integration grid: deviation in total charge ( - N_e) = 1.327862E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9588E+00 + | Change of sum of eigenvalues : -0.2925E+03 eV + | Change of total energy : 0.5037E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 4 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.509 s 119.473 s + | Charge density update : 43.684 s 43.686 s + | Density mixing & preconditioning : 7.880 s 7.833 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.641 s 8.641 s + | Integration : 25.074 s 25.075 s + | Solution of K.-S. eqns. : 34.094 s 34.098 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 5 + + Date : 20240615, Time : 020108.619 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9880003414 + | Charge integration error : -0.0119996586 + | Normalization factor for density and gradient : 1.0000008186 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.778432E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148850E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.778349E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00479318 eV/Angstrom + | Dipole correction potential jump : -0.51283475 eV + Time summed over all CPUs for potential: real work 4134.515 s, elapsed 4367.773 s + | RMS charge density error from multipole expansion : 0.434533E-01 + | Average real-space part of the electrostatic potential : -0.24550015 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11875.389 s, elapsed 12769.157 s + | Time get_set_full_local_matrix_scalapack: 1.969169 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.896 s + Finished solving standard eigenproblem + | Time : 21.509 s + Finished back-transformation of eigenvectors + | Time : 3.079 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.95354724 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.95423038 eV (relative to internal zero) + | Occupation number: 1.07696438 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.95349782 eV (relative to internal zero) + | Occupation number: 0.99442357 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00073256 eV between HOMO at k-point 3 and LUMO at k-point 1 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00093445 eV for k_point 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488681.14933156 Ha -13297690.65236292 eV + | XC energy correction : -34229.51224345 Ha -931432.41890402 eV + | XC potential correction : 44479.94456236 Ha 1210360.87402515 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 926.15556161 Ha 25201.97509366 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00035473 Ha -0.00965275 eV + | --------------------------- + | Total energy : -839809.03440730 Ha -22852366.54183082 eV + | Total energy, T -> 0 : -839809.03476203 Ha -22852366.55148357 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839809.03511677 Ha -22852366.56113632 eV + + Derived energy quantities: + | Kinetic energy : 852326.18037746 Ha 23192975.41366747 eV + | Electrostatic energy : -1657905.70254131 Ha -45113909.53659426 eV + | Energy correction for multipole + | error in Hartree potential : -0.08188804 Ha -2.22828700 eV + | Sum of eigenvalues per atom : -26228.18669105 eV + | Total energy (T->0) per atom : -45073.70128498 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.70130402 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.842686 s + Time summed over all CPUs for getting density from density matrix: real work 18179.073 s, elapsed 19957.893 s + Integration grid: deviation in total charge ( - N_e) = 1.382432E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8430E+00 + | Change of sum of eigenvalues : -0.5248E+02 eV + | Change of total energy : 0.2045E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 5 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.735 s 119.698 s + | Charge density update : 43.718 s 43.720 s + | Density mixing & preconditioning : 7.992 s 7.947 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.639 s 8.639 s + | Integration : 25.041 s 25.043 s + | Solution of K.-S. eqns. : 34.206 s 34.208 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 6 + + Date : 20240615, Time : 020308.368 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9701909131 + | Charge integration error : -0.0298090869 + | Normalization factor for density and gradient : 1.0000020335 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.475241E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.149271E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.473334E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00384376 eV/Angstrom + | Dipole correction potential jump : -0.41125400 eV + Time summed over all CPUs for potential: real work 4134.022 s, elapsed 4366.417 s + | RMS charge density error from multipole expansion : 0.432400E-01 + | Average real-space part of the electrostatic potential : -0.24574719 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11875.023 s, elapsed 12770.738 s + | Time get_set_full_local_matrix_scalapack: 1.969815 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.869 s + Finished solving standard eigenproblem + | Time : 21.619 s + Finished back-transformation of eigenvectors + | Time : 3.063 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92746051 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94436595 eV (relative to internal zero) + | Occupation number: 1.98318785 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.92711946 eV (relative to internal zero) + | Occupation number: 0.96153161 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01724649 eV between HOMO at k-point 1 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02421226 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488663.70138078 Ha -13297215.86946548 eV + | XC energy correction : -34229.29291889 Ha -931426.45077917 eV + | XC potential correction : 44479.65788807 Ha 1210353.07322070 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 908.94101763 Ha 24733.54351850 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014433 Ha -0.00392733 eV + | --------------------------- + | Total energy : -839808.86835024 Ha -22852362.02318813 eV + | Total energy, T -> 0 : -839808.86849456 Ha -22852362.02711547 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.86863889 Ha -22852362.03104280 eV + + Derived energy quantities: + | Kinetic energy : 852325.51624624 Ha 23192957.34173755 eV + | Electrostatic energy : -1657905.09167758 Ha -45113892.91414651 eV + | Energy correction for multipole + | error in Hartree potential : -0.08211535 Ha -2.23447227 eV + | Sum of eigenvalues per atom : -26227.25023563 eV + | Total energy (T->0) per atom : -45073.69236117 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.69236892 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.839202 s + Time summed over all CPUs for getting density from density matrix: real work 18188.136 s, elapsed 19993.260 s + Integration grid: deviation in total charge ( - N_e) = 1.455192E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8184E+00 + | Change of sum of eigenvalues : 0.4748E+03 eV + | Change of total energy : 0.4519E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 6 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.890 s 119.851 s + | Charge density update : 43.789 s 43.791 s + | Density mixing & preconditioning : 7.985 s 7.938 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.659 s 8.659 s + | Integration : 25.044 s 25.046 s + | Solution of K.-S. eqns. : 34.271 s 34.274 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 7 + + Date : 20240615, Time : 020508.267 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9766019670 + | Charge integration error : -0.0233980330 + | Normalization factor for density and gradient : 1.0000015962 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.116832E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149448E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.116554E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00557853 eV/Angstrom + | Dipole correction potential jump : -0.59686077 eV + Time summed over all CPUs for potential: real work 4134.021 s, elapsed 4366.744 s + | RMS charge density error from multipole expansion : 0.430045E-01 + | Average real-space part of the electrostatic potential : -0.24615486 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11874.013 s, elapsed 12769.622 s + | Time get_set_full_local_matrix_scalapack: 1.964675 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.888 s + Finished solving standard eigenproblem + | Time : 21.454 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96853674 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96917404 eV (relative to internal zero) + | Occupation number: 1.07181377 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96775236 eV (relative to internal zero) + | Occupation number: 0.91167326 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00142168 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00583815 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488693.23478352 Ha -13298019.51424303 eV + | XC energy correction : -34228.95484193 Ha -931417.25123686 eV + | XC potential correction : 44479.21553748 Ha 1210341.03624868 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 938.66436794 Ha 25542.35703250 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00018143 Ha -0.00493691 eV + | --------------------------- + | Total energy : -839808.78267629 Ha -22852359.69188139 eV + | Total energy, T -> 0 : -839808.78285772 Ha -22852359.69681830 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.78303914 Ha -22852359.70175521 eV + + Derived energy quantities: + | Kinetic energy : 852322.84897258 Ha 23192884.76152823 eV + | Electrostatic energy : -1657902.67680694 Ha -45113827.20217276 eV + | Energy correction for multipole + | error in Hartree potential : -0.08232752 Ha -2.24024587 eV + | Sum of eigenvalues per atom : -26228.83533381 eV + | Total energy (T->0) per atom : -45073.68776493 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68777467 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.837806 s + Time summed over all CPUs for getting density from density matrix: real work 18182.176 s, elapsed 19973.405 s + Integration grid: deviation in total charge ( - N_e) = 1.527951E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7317E+00 + | Change of sum of eigenvalues : -0.8036E+03 eV + | Change of total energy : 0.2331E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 7 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.714 s 119.679 s + | Charge density update : 43.745 s 43.747 s + | Density mixing & preconditioning : 7.991 s 7.946 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.636 s 8.637 s + | Integration : 25.043 s 25.044 s + | Solution of K.-S. eqns. : 34.143 s 34.151 s + | Total energy evaluation : 0.004 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 8 + + Date : 20240615, Time : 020707.995 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9573912721 + | Charge integration error : -0.0426087279 + | Normalization factor for density and gradient : 1.0000029067 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.105403E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149768E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.105784E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00020605 eV/Angstrom + | Dipole correction potential jump : -0.02204610 eV + Time summed over all CPUs for potential: real work 4134.815 s, elapsed 4368.027 s + | RMS charge density error from multipole expansion : 0.427171E-01 + | Average real-space part of the electrostatic potential : -0.24674732 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11874.117 s, elapsed 12784.115 s + | Time get_set_full_local_matrix_scalapack: 1.976502 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.911 s + Finished solving standard eigenproblem + | Time : 21.444 s + Finished back-transformation of eigenvectors + | Time : 3.069 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92539309 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.93177160 eV (relative to internal zero) + | Occupation number: 1.63297422 + | K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91494035 eV (relative to internal zero) + | Occupation number: 0.13934360 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01683125 eV between HOMO at k-point 1 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.01845516 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488664.25210566 Ha -13297230.85545206 eV + | XC energy correction : -34228.46987324 Ha -931404.05456751 eV + | XC potential correction : 44478.58080768 Ha 1210323.76437223 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 909.91601366 Ha 24760.07451030 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015128 Ha -0.00411645 eV + | --------------------------- + | Total energy : -839808.69811382 Ha -22852357.39081972 eV + | Total energy, T -> 0 : -839808.69826510 Ha -22852357.39493616 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.69841638 Ha -22852357.39905261 eV + + Derived energy quantities: + | Kinetic energy : 852319.33425488 Ha 23192789.12119360 eV + | Electrostatic energy : -1657899.56249546 Ha -45113742.45744580 eV + | Energy correction for multipole + | error in Hartree potential : -0.08278142 Ha -2.25259712 eV + | Sum of eigenvalues per atom : -26227.27979379 eV + | Total energy (T->0) per atom : -45073.68322473 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68323285 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.362 s + | Time get_set_full_local_matrix_scalapack: 1.821920 s + Time summed over all CPUs for getting density from density matrix: real work 18181.648 s, elapsed 19941.457 s + Integration grid: deviation in total charge ( - N_e) = 1.564331E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5537E+00 + | Change of sum of eigenvalues : 0.7887E+03 eV + | Change of total energy : 0.2301E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 8 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.718 s 119.682 s + | Charge density update : 43.704 s 43.707 s + | Density mixing & preconditioning : 7.990 s 7.945 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.661 s 8.662 s + | Integration : 25.071 s 25.072 s + | Solution of K.-S. eqns. : 34.145 s 34.153 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 9 + + Date : 20240615, Time : 020907.725 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9988588830 + | Charge integration error : -0.0011411170 + | Normalization factor for density and gradient : 1.0000000778 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.302239E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149733E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.302381E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00505709 eV/Angstrom + | Dipole correction potential jump : -0.54107089 eV + Time summed over all CPUs for potential: real work 4134.690 s, elapsed 4368.428 s + | RMS charge density error from multipole expansion : 0.426617E-01 + | Average real-space part of the electrostatic potential : -0.24700978 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11874.603 s, elapsed 12769.737 s + | Time get_set_full_local_matrix_scalapack: 1.945047 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.934 s + Finished solving standard eigenproblem + | Time : 21.456 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.92369279 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.92369756 eV (relative to internal zero) + | Occupation number: 1.00053829 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.91606034 eV (relative to internal zero) + | Occupation number: 0.28041295 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00763723 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488671.45297357 Ha -13297426.80103738 eV + | XC energy correction : -34228.24880019 Ha -931398.03886371 eV + | XC potential correction : 44478.29113843 Ha 1210315.88207073 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 917.20413146 Ha 24958.39428615 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015487 Ha -0.00421410 eV + | --------------------------- + | Total energy : -839808.67946013 Ha -22852356.88322690 eV + | Total energy, T -> 0 : -839808.67961500 Ha -22852356.88744100 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.67976986 Ha -22852356.89165509 eV + + Derived energy quantities: + | Kinetic energy : 852316.77369353 Ha 23192719.44477420 eV + | Electrostatic energy : -1657897.20435347 Ha -45113678.28913739 eV + | Energy correction for multipole + | error in Hartree potential : -0.08270103 Ha -2.25040960 eV + | Sum of eigenvalues per atom : -26227.66627424 eV + | Total energy (T->0) per atom : -45073.68222375 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68223206 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.298 s + | Time get_set_full_local_matrix_scalapack: 1.878891 s + Time summed over all CPUs for getting density from density matrix: real work 18184.787 s, elapsed 19974.827 s + Integration grid: deviation in total charge ( - N_e) = 1.437002E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3451E+00 + | Change of sum of eigenvalues : -0.1959E+03 eV + | Change of total energy : 0.5076E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 9 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.751 s 119.715 s + | Charge density update : 43.760 s 43.762 s + | Density mixing & preconditioning : 7.993 s 7.949 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.640 s 8.640 s + | Integration : 25.043 s 25.044 s + | Solution of K.-S. eqns. : 34.172 s 34.175 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 10 + + Date : 20240615, Time : 021107.490 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0095155034 + | Charge integration error : 0.0095155034 + | Normalization factor for density and gradient : 0.9999993509 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.254369E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149365E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.254587E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00114405 eV/Angstrom + | Dipole correction potential jump : -0.12240463 eV + Time summed over all CPUs for potential: real work 4134.296 s, elapsed 4367.350 s + | RMS charge density error from multipole expansion : 0.426399E-01 + | Average real-space part of the electrostatic potential : -0.24713598 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11874.720 s, elapsed 12773.878 s + | Time get_set_full_local_matrix_scalapack: 1.980769 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.894 s + Finished solving standard eigenproblem + | Time : 21.499 s + Finished back-transformation of eigenvectors + | Time : 3.066 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94770539 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94854206 eV (relative to internal zero) + | Occupation number: 1.09418781 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94733000 eV (relative to internal zero) + | Occupation number: 0.95766128 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00121206 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00803094 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488685.06044242 Ha -13297797.07910433 eV + | XC energy correction : -34228.15343888 Ha -931395.44395030 eV + | XC potential correction : 44478.16566147 Ha 1210312.46766886 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 930.88539554 Ha 25330.68042340 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013428 Ha -0.00365396 eV + | --------------------------- + | Total energy : -839808.63578055 Ha -22852355.69464505 eV + | Total energy, T -> 0 : -839808.63591483 Ha -22852355.69829901 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63604911 Ha -22852355.70195298 eV + + Derived energy quantities: + | Kinetic energy : 852314.94429472 Ha 23192669.66429970 eV + | Electrostatic energy : -1657895.42663639 Ha -45113629.91499446 eV + | Energy correction for multipole + | error in Hartree potential : -0.08261664 Ha -2.24811304 eV + | Sum of eigenvalues per atom : -26228.39660573 eV + | Total energy (T->0) per atom : -45073.67987830 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67988551 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.274 s + | Time get_set_full_local_matrix_scalapack: 1.901118 s + Time summed over all CPUs for getting density from density matrix: real work 18178.730 s, elapsed 19951.723 s + Integration grid: deviation in total charge ( - N_e) = 1.982698E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2817E+00 + | Change of sum of eigenvalues : -0.3703E+03 eV + | Change of total energy : 0.1189E+01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 10 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.731 s 119.694 s + | Charge density update : 43.715 s 43.718 s + | Density mixing & preconditioning : 7.989 s 7.943 s + | Hartree multipole update : 0.090 s 0.091 s + | Hartree multipole summation : 8.638 s 8.639 s + | Integration : 25.051 s 25.052 s + | Solution of K.-S. eqns. : 34.193 s 34.199 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 11 + + Date : 20240615, Time : 021307.232 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0011968841 + | Charge integration error : 0.0011968841 + | Normalization factor for density and gradient : 0.9999999184 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.173468E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149315E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.173442E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00206227 eV/Angstrom + | Dipole correction potential jump : -0.22064761 eV + Time summed over all CPUs for potential: real work 4133.792 s, elapsed 4367.054 s + | RMS charge density error from multipole expansion : 0.426301E-01 + | Average real-space part of the electrostatic potential : -0.24717973 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11874.034 s, elapsed 12778.792 s + | Time get_set_full_local_matrix_scalapack: 1.978956 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.881 s + Finished solving standard eigenproblem + | Time : 21.521 s + Finished back-transformation of eigenvectors + | Time : 3.067 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94036765 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96572273 eV (relative to internal zero) + | Occupation number: 1.99966389 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93924014 eV (relative to internal zero) + | Occupation number: 0.87331104 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02648260 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.29494129 Ha -13297776.24875874 eV + | XC energy correction : -34228.12377407 Ha -931394.63672969 eV + | XC potential correction : 44478.12656273 Ha 1210311.40373818 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 930.13373272 Ha 25310.22663755 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015767 Ha -0.00429039 eV + | --------------------------- + | Total energy : -839808.63137616 Ha -22852355.57479538 eV + | Total energy, T -> 0 : -839808.63153383 Ha -22852355.57908576 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63169149 Ha -22852355.58337615 eV + + Derived energy quantities: + | Kinetic energy : 852314.48966584 Ha 23192657.29321847 eV + | Electrostatic energy : -1657894.99726793 Ha -45113618.23128416 eV + | Energy correction for multipole + | error in Hartree potential : -0.08259214 Ha -2.24744648 eV + | Sum of eigenvalues per atom : -26228.35552023 eV + | Total energy (T->0) per atom : -45073.67964317 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67965163 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.841601 s + Time summed over all CPUs for getting density from density matrix: real work 18185.993 s, elapsed 19967.433 s + Integration grid: deviation in total charge ( - N_e) = 1.982698E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1484E+00 + | Change of sum of eigenvalues : 0.2083E+02 eV + | Change of total energy : 0.1198E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 11 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.756 s 119.722 s + | Charge density update : 43.731 s 43.733 s + | Density mixing & preconditioning : 7.992 s 7.948 s + | Hartree multipole update : 0.088 s 0.088 s + | Hartree multipole summation : 8.637 s 8.637 s + | Integration : 25.061 s 25.062 s + | Solution of K.-S. eqns. : 34.196 s 34.202 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 12 + + Date : 20240615, Time : 021507.005 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0041677903 + | Charge integration error : 0.0041677903 + | Normalization factor for density and gradient : 0.9999997157 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.421466E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.149131E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.421684E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00017463 eV/Angstrom + | Dipole correction potential jump : -0.01868400 eV + Time summed over all CPUs for potential: real work 4134.193 s, elapsed 4367.609 s + | RMS charge density error from multipole expansion : 0.426076E-01 + | Average real-space part of the electrostatic potential : -0.24728232 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11874.783 s, elapsed 12776.984 s + | Time get_set_full_local_matrix_scalapack: 1.991387 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.901 s + Finished solving standard eigenproblem + | Time : 21.449 s + Finished back-transformation of eigenvectors + | Time : 3.101 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96295251 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.96607164 eV (relative to internal zero) + | Occupation number: 1.34086808 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.93875700 eV (relative to internal zero) + | Occupation number: 0.00062217 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02731464 eV between HOMO at k-point 2 and LUMO at k-point 4 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02732985 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488684.95738711 Ha -13297794.27482687 eV + | XC energy correction : -34228.07018630 Ha -931393.17853231 eV + | XC potential correction : 44478.05562346 Ha 1210309.47338232 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 930.80072966 Ha 25328.37654764 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00008145 Ha -0.00221623 eV + | --------------------------- + | Total energy : -839808.64417655 Ha -22852355.92311190 eV + | Total energy, T -> 0 : -839808.64425800 Ha -22852355.92532813 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.64433944 Ha -22852355.92754436 eV + + Derived energy quantities: + | Kinetic energy : 852313.47142100 Ha 23192629.58536669 eV + | Electrostatic energy : -1657894.04541126 Ha -45113592.32994627 eV + | Energy correction for multipole + | error in Hartree potential : -0.08256422 Ha -2.24668674 eV + | Sum of eigenvalues per atom : -26228.39107461 eV + | Total energy (T->0) per atom : -45073.68032609 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.68033046 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.838570 s + Time summed over all CPUs for getting density from density matrix: real work 18180.742 s, elapsed 19976.238 s + Integration grid: deviation in total charge ( - N_e) = 2.128218E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1251E+00 + | Change of sum of eigenvalues : -0.1803E+02 eV + | Change of total energy : -0.3483E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 12 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.770 s 119.731 s + | Charge density update : 43.756 s 43.758 s + | Density mixing & preconditioning : 7.992 s 7.944 s + | Hartree multipole update : 0.088 s 0.089 s + | Hartree multipole summation : 8.638 s 8.638 s + | Integration : 25.057 s 25.058 s + | Solution of K.-S. eqns. : 34.188 s 34.192 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 13 + + Date : 20240615, Time : 021706.782 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0061109244 + | Charge integration error : 0.0061109244 + | Normalization factor for density and gradient : 0.9999995831 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.234908E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148886E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.234303E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00232748 eV/Angstrom + | Dipole correction potential jump : -0.24902341 eV + Time summed over all CPUs for potential: real work 4134.196 s, elapsed 4368.126 s + | RMS charge density error from multipole expansion : 0.425889E-01 + | Average real-space part of the electrostatic potential : -0.24741926 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11873.936 s, elapsed 12769.188 s + | Time get_set_full_local_matrix_scalapack: 1.989425 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.907 s + Finished solving standard eigenproblem + | Time : 21.415 s + Finished back-transformation of eigenvectors + | Time : 3.072 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.94823785 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.94826561 eV (relative to internal zero) + | Occupation number: 1.00313260 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.94819046 eV (relative to internal zero) + | Occupation number: 0.99465298 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.00007515 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.00921896 eV for k_point 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488690.15658406 Ha -13297935.75217408 eV + | XC energy correction : -34227.97916685 Ha -931390.70176721 eV + | XC potential correction : 44477.93569717 Ha 1210306.21002198 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 936.04486316 Ha 25471.07668068 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014695 Ha -0.00399877 eV + | --------------------------- + | Total energy : -839808.62814684 Ha -22852355.48692131 eV + | Total energy, T -> 0 : -839808.62829380 Ha -22852355.49092009 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62844075 Ha -22852355.49491886 eV + + Derived energy quantities: + | Kinetic energy : 852311.98371784 Ha 23192589.10290386 eV + | Electrostatic energy : -1657892.63269783 Ha -45113553.88805796 eV + | Energy correction for multipole + | error in Hartree potential : -0.08248580 Ha -2.24455273 eV + | Sum of eigenvalues per atom : -26228.67012263 eV + | Total energy (T->0) per atom : -45073.67946927 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67947716 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.386 s + | Time get_set_full_local_matrix_scalapack: 1.834239 s + Time summed over all CPUs for getting density from density matrix: real work 18188.199 s, elapsed 19970.439 s + Integration grid: deviation in total charge ( - N_e) = 1.655280E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1658E+00 + | Change of sum of eigenvalues : -0.1415E+03 eV + | Change of total energy : 0.4362E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 13 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.764 s 119.730 s + | Charge density update : 43.800 s 43.802 s + | Density mixing & preconditioning : 7.989 s 7.947 s + | Hartree multipole update : 0.091 s 0.090 s + | Hartree multipole summation : 8.662 s 8.663 s + | Integration : 25.042 s 25.043 s + | Solution of K.-S. eqns. : 34.127 s 34.133 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 14 + + Date : 20240615, Time : 021906.559 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0128366776 + | Charge integration error : 0.0128366776 + | Normalization factor for density and gradient : 0.9999991243 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.303036E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148596E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.302715E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00276601 eV/Angstrom + | Dipole correction potential jump : -0.29594227 eV + Time summed over all CPUs for potential: real work 4134.302 s, elapsed 4366.850 s + | RMS charge density error from multipole expansion : 0.425689E-01 + | Average real-space part of the electrostatic potential : -0.24761101 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11876.931 s, elapsed 12792.740 s + | Time get_set_full_local_matrix_scalapack: 1.979882 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.945 s + Finished solving standard eigenproblem + | Time : 21.489 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96440445 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99828466 eV (relative to internal zero) + | Occupation number: 1.99999834 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96439579 eV (relative to internal zero) + | Occupation number: 0.99902313 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03388887 eV between HOMO at k-point 4 and LUMO at k-point 4 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.68802791 Ha -13298222.32734193 eV + | XC energy correction : -34227.87792780 Ha -931387.94691255 eV + | XC potential correction : 44477.80173064 Ha 1210302.56460732 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 946.60637825 Ha 25758.47012875 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00014636 Ha -0.00398260 eV + | --------------------------- + | Total energy : -839808.63080308 Ha -22852355.55920109 eV + | Total energy, T -> 0 : -839808.63094944 Ha -22852355.56318368 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.63109579 Ha -22852355.56716628 eV + + Derived energy quantities: + | Kinetic energy : 852309.95837241 Ha 23192533.99045062 eV + | Electrostatic energy : -1657890.71124768 Ha -45113501.60273917 eV + | Energy correction for multipole + | error in Hartree potential : -0.08241997 Ha -2.24276158 eV + | Sum of eigenvalues per atom : -26229.23535965 eV + | Total energy (T->0) per atom : -45073.67961180 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67961966 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.328 s + | Time get_set_full_local_matrix_scalapack: 1.835928 s + Time summed over all CPUs for getting density from density matrix: real work 18187.939 s, elapsed 20004.894 s + Integration grid: deviation in total charge ( - N_e) = 1.800800E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9949E-01 + | Change of sum of eigenvalues : -0.2866E+03 eV + | Change of total energy : -0.7228E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 14 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.904 s 119.872 s + | Charge density update : 43.804 s 43.807 s + | Density mixing & preconditioning : 7.995 s 7.953 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.636 s 8.637 s + | Integration : 25.087 s 25.088 s + | Solution of K.-S. eqns. : 34.240 s 34.247 s + | Total energy evaluation : 0.005 s 0.002 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 15 + + Date : 20240615, Time : 022106.480 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0063730623 + | Charge integration error : 0.0063730623 + | Normalization factor for density and gradient : 0.9999995652 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.455883E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148414E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.456068E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00129679 eV/Angstrom + | Dipole correction potential jump : -0.13874707 eV + Time summed over all CPUs for potential: real work 4134.459 s, elapsed 4368.053 s + | RMS charge density error from multipole expansion : 0.425609E-01 + | Average real-space part of the electrostatic potential : -0.24769355 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.188 s, elapsed 12793.026 s + | Time get_set_full_local_matrix_scalapack: 1.977457 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.945 s + Finished solving standard eigenproblem + | Time : 21.512 s + Finished back-transformation of eigenvectors + | Time : 3.077 s + + Obtaining occupation numbers and chemical potential using ELSI. + Chemical potential cannot reach required accuracy + | Residual error : 0.1819E-11 + Error will be removed from highest occupied states + | Chemical potential (Fermi level): -4.96335047 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98899549 eV (relative to internal zero) + | Occupation number: 1.99971299 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96028400 eV (relative to internal zero) + | Occupation number: 0.66453205 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02871150 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02878765 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488698.30386684 Ha -13298157.45101848 eV + | XC energy correction : -34227.84766042 Ha -931387.12329521 eV + | XC potential correction : 44477.76126577 Ha 1210301.46350208 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 944.23775058 Ha 25694.01649051 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016650 Ha -0.00453058 eV + | --------------------------- + | Total energy : -839808.62546717 Ha -22852355.41400378 eV + | Total energy, T -> 0 : -839808.62563367 Ha -22852355.41853436 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62580017 Ha -22852355.42306494 eV + + Derived energy quantities: + | Kinetic energy : 852309.19815298 Ha 23192513.30382757 eV + | Electrostatic energy : -1657889.97595974 Ha -45113481.59453613 eV + | Energy correction for multipole + | error in Hartree potential : -0.08243480 Ha -2.24316499 eV + | Sum of eigenvalues per atom : -26229.10739846 eV + | Total energy (T->0) per atom : -45073.67932650 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67933543 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.829576 s + Time summed over all CPUs for getting density from density matrix: real work 18193.367 s, elapsed 19965.934 s + Integration grid: deviation in total charge ( - N_e) = 2.019078E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1102E+00 + | Change of sum of eigenvalues : 0.6488E+02 eV + | Change of total energy : 0.1452E+00 eV + + +------------------------------------------------------------ + End self-consistency iteration # 15 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.859 s 119.823 s + | Charge density update : 43.718 s 43.721 s + | Density mixing & preconditioning : 7.992 s 7.946 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.639 s 8.640 s + | Integration : 25.088 s 25.089 s + | Solution of K.-S. eqns. : 34.279 s 34.285 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 16 + + Date : 20240615, Time : 022306.353 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0073207911 + | Charge integration error : 0.0073207911 + | Normalization factor for density and gradient : 0.9999995006 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.945931E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148240E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.943200E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00130962 eV/Angstrom + | Dipole correction potential jump : -0.14011940 eV + Time summed over all CPUs for potential: real work 4133.510 s, elapsed 4366.359 s + | RMS charge density error from multipole expansion : 0.425546E-01 + | Average real-space part of the electrostatic potential : -0.24777637 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11877.325 s, elapsed 12787.267 s + | Time get_set_full_local_matrix_scalapack: 1.989299 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.949 s + Finished solving standard eigenproblem + | Time : 21.585 s + Finished back-transformation of eigenvectors + | Time : 3.074 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96599445 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99074389 eV (relative to internal zero) + | Occupation number: 1.99953492 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96241059 eV (relative to internal zero) + | Occupation number: 0.61227104 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02833331 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02834054 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488700.30682355 Ha -13298211.95424355 eV + | XC energy correction : -34227.82442786 Ha -931386.49110507 eV + | XC potential correction : 44477.72986418 Ha 1210300.60902123 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 946.24961390 Ha 25748.76207694 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017053 Ha -0.00464036 eV + | --------------------------- + | Total energy : -839808.62472959 Ha -22852355.39393313 eV + | Total energy, T -> 0 : -839808.62490012 Ha -22852355.39857349 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62507065 Ha -22852355.40321385 eV + + Derived energy quantities: + | Kinetic energy : 852308.49658339 Ha 23192494.21314747 eV + | Electrostatic energy : -1657889.29688512 Ha -45113463.11597553 eV + | Energy correction for multipole + | error in Hartree potential : -0.08244024 Ha -2.24331294 eV + | Sum of eigenvalues per atom : -26229.21489989 eV + | Total energy (T->0) per atom : -45073.67928713 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67929628 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.286 s + | Time get_set_full_local_matrix_scalapack: 1.890300 s + Time summed over all CPUs for getting density from density matrix: real work 18188.819 s, elapsed 19950.793 s + Integration grid: deviation in total charge ( - N_e) = 2.019078E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7496E-01 + | Change of sum of eigenvalues : -0.5450E+02 eV + | Change of total energy : 0.2007E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 16 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.923 s 119.888 s + | Charge density update : 43.715 s 43.718 s + | Density mixing & preconditioning : 7.992 s 7.946 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.638 s 8.638 s + | Integration : 25.077 s 25.078 s + | Solution of K.-S. eqns. : 34.351 s 34.360 s + | Total energy evaluation : 0.004 s 0.010 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 17 + + Date : 20240615, Time : 022506.290 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0208880145 + | Charge integration error : 0.0208880145 + | Normalization factor for density and gradient : 0.9999985751 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.581721E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147790E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.582460E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00151643 eV/Angstrom + | Dipole correction potential jump : -0.16224657 eV + Time summed over all CPUs for potential: real work 4133.975 s, elapsed 4365.262 s + | RMS charge density error from multipole expansion : 0.425545E-01 + | Average real-space part of the electrostatic potential : -0.24801267 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11878.384 s, elapsed 12789.348 s + | Time get_set_full_local_matrix_scalapack: 1.981205 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.950 s + Finished solving standard eigenproblem + | Time : 21.644 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.96779422 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.99650331 eV (relative to internal zero) + | Occupation number: 1.99995094 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.96344938 eV (relative to internal zero) + | Occupation number: 0.53891539 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03305394 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03349370 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488702.18195787 Ha -13298262.97924463 eV + | XC energy correction : -34227.77745747 Ha -931385.21297573 eV + | XC potential correction : 44477.66526668 Ha 1210298.85123396 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 948.14351959 Ha 25800.29787265 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017826 Ha -0.00485062 eV + | --------------------------- + | Total energy : -839808.62358534 Ha -22852355.36279642 eV + | Total energy, T -> 0 : -839808.62376360 Ha -22852355.36764704 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62394185 Ha -22852355.37249766 eV + + Derived energy quantities: + | Kinetic energy : 852306.78691290 Ha 23192447.69064641 eV + | Electrostatic energy : -1657887.63304076 Ha -45113417.84046710 eV + | Energy correction for multipole + | error in Hartree potential : -0.08246541 Ha -2.24399811 eV + | Sum of eigenvalues per atom : -26229.31554092 eV + | Total energy (T->0) per atom : -45073.67922613 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67923570 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.327 s + | Time get_set_full_local_matrix_scalapack: 1.865859 s + Time summed over all CPUs for getting density from density matrix: real work 18195.441 s, elapsed 19974.349 s + Integration grid: deviation in total charge ( - N_e) = 2.364686E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6776E-01 + | Change of sum of eigenvalues : -0.5103E+02 eV + | Change of total energy : 0.3114E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 17 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.014 s 119.979 s + | Charge density update : 43.776 s 43.779 s + | Density mixing & preconditioning : 7.979 s 7.933 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.633 s 8.634 s + | Integration : 25.081 s 25.083 s + | Solution of K.-S. eqns. : 34.405 s 34.409 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 18 + + Date : 20240615, Time : 022706.317 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0013422055 + | Charge integration error : 0.0013422055 + | Normalization factor for density and gradient : 0.9999999084 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.213410E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.147843E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.211983E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00107624 eV/Angstrom + | Dipole correction potential jump : -0.11515012 eV + Time summed over all CPUs for potential: real work 4133.914 s, elapsed 4365.603 s + | RMS charge density error from multipole expansion : 0.425562E-01 + | Average real-space part of the electrostatic potential : -0.24801450 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11878.128 s, elapsed 12788.873 s + | Time get_set_full_local_matrix_scalapack: 1.980312 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.954 s + Finished solving standard eigenproblem + | Time : 21.527 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596194 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00296460 eV (relative to internal zero) + | Occupation number: 1.99986587 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97482154 eV (relative to internal zero) + | Occupation number: 0.87187547 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02814306 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02816391 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488704.82514821 Ha -13298334.90411317 eV + | XC energy correction : -34227.81366677 Ha -931386.19828072 eV + | XC potential correction : 44477.71207632 Ha 1210300.12498898 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 950.77489392 Ha 25871.90121131 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00015577 Ha -0.00423884 eV + | --------------------------- + | Total energy : -839808.62480100 Ha -22852355.39587628 eV + | Total energy, T -> 0 : -839808.62495678 Ha -22852355.40011512 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62511255 Ha -22852355.40435396 eV + + Derived energy quantities: + | Kinetic energy : 852307.25440537 Ha 23192460.41176374 eV + | Electrostatic energy : -1657888.06553960 Ha -45113429.60935930 eV + | Energy correction for multipole + | error in Hartree potential : -0.08248350 Ha -2.24449011 eV + | Sum of eigenvalues per atom : -26229.45740456 eV + | Total energy (T->0) per atom : -45073.67929017 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67929853 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.343 s + | Time get_set_full_local_matrix_scalapack: 1.829134 s + Time summed over all CPUs for getting density from density matrix: real work 18201.496 s, elapsed 19964.765 s + Integration grid: deviation in total charge ( - N_e) = 2.055458E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5214E-01 + | Change of sum of eigenvalues : -0.7192E+02 eV + | Change of total energy : -0.3308E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 18 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.912 s 119.879 s + | Charge density update : 43.737 s 43.740 s + | Density mixing & preconditioning : 7.979 s 7.935 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.634 s 8.635 s + | Integration : 25.080 s 25.081 s + | Solution of K.-S. eqns. : 34.327 s 34.333 s + | Total energy evaluation : 0.005 s 0.017 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 19 + + Date : 20240615, Time : 022906.244 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0090579235 + | Charge integration error : 0.0090579235 + | Normalization factor for density and gradient : 0.9999993821 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.226569E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.147811E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.226460E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00166790 eV/Angstrom + | Dipole correction potential jump : -0.17845252 eV + Time summed over all CPUs for potential: real work 4134.798 s, elapsed 4366.823 s + | RMS charge density error from multipole expansion : 0.425759E-01 + | Average real-space part of the electrostatic potential : -0.24815122 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11878.307 s, elapsed 12780.999 s + | Time get_set_full_local_matrix_scalapack: 1.962824 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.967 s + Finished solving standard eigenproblem + | Time : 21.667 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97922360 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00698259 eV (relative to internal zero) + | Occupation number: 1.99991353 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97513992 eV (relative to internal zero) + | Occupation number: 0.56358857 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03184266 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.09236801 Ha -13298423.80968745 eV + | XC energy correction : -34227.82785492 Ha -931386.58435992 eV + | XC potential correction : 44477.72824652 Ha 1210300.56500255 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 954.04121969 Ha 25960.78245770 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017904 Ha -0.00487189 eV + | --------------------------- + | Total energy : -839808.62371298 Ha -22852355.36626980 eV + | Total energy, T -> 0 : -839808.62389202 Ha -22852355.37114169 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62407106 Ha -22852355.37601358 eV + + Derived energy quantities: + | Kinetic energy : 852307.14029875 Ha 23192457.30676470 eV + | Electrostatic energy : -1657887.93615682 Ha -45113426.08867458 eV + | Energy correction for multipole + | error in Hartree potential : -0.08249152 Ha -2.24470837 eV + | Sum of eigenvalues per atom : -26229.63276072 eV + | Total energy (T->0) per atom : -45073.67923302 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67924263 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.390 s + | Time get_set_full_local_matrix_scalapack: 1.790215 s + Time summed over all CPUs for getting density from density matrix: real work 18199.130 s, elapsed 19976.013 s + Integration grid: deviation in total charge ( - N_e) = 2.310117E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6196E-01 + | Change of sum of eigenvalues : -0.8891E+02 eV + | Change of total energy : 0.2961E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 19 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.045 s 120.010 s + | Charge density update : 43.767 s 43.769 s + | Density mixing & preconditioning : 7.989 s 7.945 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.660 s 8.661 s + | Integration : 25.065 s 25.067 s + | Solution of K.-S. eqns. : 34.423 s 34.427 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 20 + + Date : 20240615, Time : 023106.303 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9988180248 + | Charge integration error : -0.0011819752 + | Normalization factor for density and gradient : 1.0000000806 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.208343E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.147948E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.154105E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00094647 eV/Angstrom + | Dipole correction potential jump : -0.10126522 eV + Time summed over all CPUs for potential: real work 4134.330 s, elapsed 4365.027 s + | RMS charge density error from multipole expansion : 0.425813E-01 + | Average real-space part of the electrostatic potential : -0.24816326 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11878.218 s, elapsed 12784.461 s + | Time get_set_full_local_matrix_scalapack: 1.978510 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.995 s + Finished solving standard eigenproblem + | Time : 21.512 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98363119 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -4.98386744 eV (relative to internal zero) + | Occupation number: 1.02665234 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97370652 eV (relative to internal zero) + | Occupation number: 0.16044965 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.01016092 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.06722618 Ha -13298395.91415903 eV + | XC energy correction : -34227.85451823 Ha -931387.30990561 eV + | XC potential correction : 44477.76265361 Ha 1210301.50126720 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 953.00640767 Ha 25932.62379007 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00013182 Ha -0.00358696 eV + | --------------------------- + | Total energy : -839808.62563939 Ha -22852355.41869004 eV + | Total energy, T -> 0 : -839808.62577121 Ha -22852355.42227700 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62590303 Ha -22852355.42586396 eV + + Derived energy quantities: + | Kinetic energy : 852307.69429595 Ha 23192472.38179554 eV + | Electrostatic energy : -1657888.46541711 Ha -45113440.49057999 eV + | Energy correction for multipole + | error in Hartree potential : -0.08253578 Ha -2.24591296 eV + | Sum of eigenvalues per atom : -26229.57773996 eV + | Total energy (T->0) per atom : -45073.67933388 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67934095 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.307 s + | Time get_set_full_local_matrix_scalapack: 1.852322 s + Time summed over all CPUs for getting density from density matrix: real work 18196.160 s, elapsed 19994.699 s + Integration grid: deviation in total charge ( - N_e) = 1.909939E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4236E-01 + | Change of sum of eigenvalues : 0.2790E+02 eV + | Change of total energy : -0.5242E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 20 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.943 s 119.909 s + | Charge density update : 43.785 s 43.788 s + | Density mixing & preconditioning : 7.991 s 7.946 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.633 s 8.634 s + | Integration : 25.071 s 25.073 s + | Solution of K.-S. eqns. : 34.321 s 34.327 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 21 + + Date : 20240615, Time : 023306.259 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9995758746 + | Charge integration error : -0.0004241254 + | Normalization factor for density and gradient : 1.0000000289 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.150334E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148106E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.149900E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00226475 eV/Angstrom + | Dipole correction potential jump : -0.24231153 eV + Time summed over all CPUs for potential: real work 4134.173 s, elapsed 4366.680 s + | RMS charge density error from multipole expansion : 0.425903E-01 + | Average real-space part of the electrostatic potential : -0.24819182 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.301 s, elapsed 12778.866 s + | Time get_set_full_local_matrix_scalapack: 1.952931 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.993 s + Finished solving standard eigenproblem + | Time : 21.552 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98238046 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01477801 eV (relative to internal zero) + | Occupation number: 1.99999539 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97971346 eV (relative to internal zero) + | Occupation number: 0.70604767 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.03506454 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.03527868 eV for k_point 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.77536385 Ha -13298469.60633431 eV + | XC energy correction : -34227.86878618 Ha -931387.69815624 eV + | XC potential correction : 44477.78070066 Ha 1210301.99235224 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 955.71105540 Ha 26006.22099937 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017000 Ha -0.00462606 eV + | --------------------------- + | Total energy : -839808.62535023 Ha -22852355.41082161 eV + | Total energy, T -> 0 : -839808.62552024 Ha -22852355.41544767 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62569024 Ha -22852355.42007373 eV + + Derived energy quantities: + | Kinetic energy : 852308.10998400 Ha 23192483.69324280 eV + | Electrostatic energy : -1657888.86654805 Ha -45113451.40590817 eV + | Energy correction for multipole + | error in Hartree potential : -0.08254513 Ha -2.24616724 eV + | Sum of eigenvalues per atom : -26229.72308942 eV + | Total energy (T->0) per atom : -45073.67932041 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67932953 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.306 s + | Time get_set_full_local_matrix_scalapack: 1.893334 s + Time summed over all CPUs for getting density from density matrix: real work 18203.751 s, elapsed 19982.540 s + Integration grid: deviation in total charge ( - N_e) = 2.364686E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.6670E-01 + | Change of sum of eigenvalues : -0.7369E+02 eV + | Change of total energy : 0.7868E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 21 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.964 s 119.929 s + | Charge density update : 43.800 s 43.802 s + | Density mixing & preconditioning : 7.986 s 7.943 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.636 s 8.637 s + | Integration : 25.061 s 25.062 s + | Solution of K.-S. eqns. : 34.339 s 34.344 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 22 + + Date : 20240615, Time : 023506.233 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003132742 + | Charge integration error : 0.0003132742 + | Normalization factor for density and gradient : 0.9999999786 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.328604E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148213E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.328438E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00151469 eV/Angstrom + | Dipole correction potential jump : -0.16206002 eV + Time summed over all CPUs for potential: real work 4133.946 s, elapsed 4367.881 s + | RMS charge density error from multipole expansion : 0.425983E-01 + | Average real-space part of the electrostatic potential : -0.24820798 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.489 s, elapsed 12779.478 s + | Time get_set_full_local_matrix_scalapack: 1.991855 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.952 s + Finished solving standard eigenproblem + | Time : 21.654 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98209461 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00776199 eV (relative to internal zero) + | Occupation number: 1.99971649 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97795893 eV (relative to internal zero) + | Occupation number: 0.55863235 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02980307 eV between HOMO at k-point 2 and LUMO at k-point 2 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.55784663 Ha -13298436.47600515 eV + | XC energy correction : -34227.88965897 Ha -931388.26613372 eV + | XC potential correction : 44477.80751790 Ha 1210302.72208667 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 954.48991084 Ha 25972.99196535 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017801 Ha -0.00484388 eV + | --------------------------- + | Total energy : -839808.62303311 Ha -22852355.34776953 eV + | Total energy, T -> 0 : -839808.62321112 Ha -22852355.35261342 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62338913 Ha -22852355.35745730 eV + + Derived energy quantities: + | Kinetic energy : 852308.56187587 Ha 23192495.98984637 eV + | Electrostatic energy : -1657889.29525002 Ha -45113463.07148219 eV + | Energy correction for multipole + | error in Hartree potential : -0.08259173 Ha -2.24743532 eV + | Sum of eigenvalues per atom : -26229.65774360 eV + | Total energy (T->0) per atom : -45073.67919648 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920603 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.848547 s + Time summed over all CPUs for getting density from density matrix: real work 18201.509 s, elapsed 20008.241 s + Integration grid: deviation in total charge ( - N_e) = 2.401066E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5407E-01 + | Change of sum of eigenvalues : 0.3313E+02 eV + | Change of total energy : 0.6305E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 22 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.094 s 120.064 s + | Charge density update : 43.831 s 43.834 s + | Density mixing & preconditioning : 7.991 s 7.950 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.639 s 8.639 s + | Integration : 25.062 s 25.063 s + | Solution of K.-S. eqns. : 34.430 s 34.436 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 23 + + Date : 20240615, Time : 023706.346 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020520018 + | Charge integration error : 0.0020520018 + | Normalization factor for density and gradient : 0.9999998600 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.285468E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148239E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.285351E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00111560 eV/Angstrom + | Dipole correction potential jump : -0.11936102 eV + Time summed over all CPUs for potential: real work 4134.593 s, elapsed 4364.833 s + | RMS charge density error from multipole expansion : 0.426058E-01 + | Average real-space part of the electrostatic potential : -0.24823306 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.295 s, elapsed 12783.101 s + | Time get_set_full_local_matrix_scalapack: 1.977131 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.984 s + Finished solving standard eigenproblem + | Time : 21.619 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98462393 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.01109164 eV (relative to internal zero) + | Occupation number: 1.99981824 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98277975 eV (relative to internal zero) + | Occupation number: 0.79424191 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02831189 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02831244 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488708.41888203 Ha -13298432.69458587 eV + | XC energy correction : -34227.90076311 Ha -931388.56829274 eV + | XC potential correction : 44477.82154090 Ha 1210303.10367189 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 954.34694433 Ha 25969.10164851 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00016194 Ha -0.00440659 eV + | --------------------------- + | Total energy : -839808.62411616 Ha -22852355.37724090 eV + | Total energy, T -> 0 : -839808.62427810 Ha -22852355.38164749 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62444004 Ha -22852355.38605408 eV + + Derived energy quantities: + | Kinetic energy : 852308.74594480 Ha 23192500.99861665 eV + | Electrostatic energy : -1657889.46929785 Ha -45113467.80756481 eV + | Energy correction for multipole + | error in Hartree potential : -0.08262848 Ha -2.24843526 eV + | Sum of eigenvalues per atom : -26229.65028518 eV + | Total energy (T->0) per atom : -45073.67925374 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67926243 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.845870 s + Time summed over all CPUs for getting density from density matrix: real work 18202.126 s, elapsed 19999.834 s + Integration grid: deviation in total charge ( - N_e) = 2.819434E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2498E-01 + | Change of sum of eigenvalues : 0.3781E+01 eV + | Change of total energy : -0.2947E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 23 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.057 s 120.020 s + | Charge density update : 43.812 s 43.814 s + | Density mixing & preconditioning : 7.975 s 7.930 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.633 s 8.633 s + | Integration : 25.069 s 25.071 s + | Solution of K.-S. eqns. : 34.425 s 34.431 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 24 + + Date : 20240615, Time : 023906.413 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0053446712 + | Charge integration error : 0.0053446712 + | Normalization factor for density and gradient : 0.9999996354 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.758742E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148251E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.760009E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00151735 eV/Angstrom + | Dipole correction potential jump : -0.16234500 eV + Time summed over all CPUs for potential: real work 4134.340 s, elapsed 4365.357 s + | RMS charge density error from multipole expansion : 0.426246E-01 + | Average real-space part of the electrostatic potential : -0.24831168 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.204 s, elapsed 12786.356 s + | Time get_set_full_local_matrix_scalapack: 1.978811 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.971 s + Finished solving standard eigenproblem + | Time : 21.616 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98443763 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00842964 eV (relative to internal zero) + | Occupation number: 1.99930864 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.98063185 eV (relative to internal zero) + | Occupation number: 0.59042558 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02779779 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488710.06105728 Ha -13298477.38044804 eV + | XC energy correction : -34227.89409696 Ha -931388.38689770 eV + | XC potential correction : 44477.81175449 Ha 1210302.83737000 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 955.99347371 Ha 26013.90599258 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017816 Ha -0.00484795 eV + | --------------------------- + | Total energy : -839808.62288230 Ha -22852355.34366585 eV + | Total energy, T -> 0 : -839808.62306046 Ha -22852355.34851379 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62323862 Ha -22852355.35336174 eV + + Derived energy quantities: + | Kinetic energy : 852308.70660794 Ha 23192499.92820646 eV + | Electrostatic energy : -1657889.43539329 Ha -45113466.88497461 eV + | Energy correction for multipole + | error in Hartree potential : -0.08267029 Ha -2.24957311 eV + | Sum of eigenvalues per atom : -26229.73842297 eV + | Total energy (T->0) per atom : -45073.67918839 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919795 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.318 s + | Time get_set_full_local_matrix_scalapack: 1.878719 s + Time summed over all CPUs for getting density from density matrix: real work 18203.655 s, elapsed 19989.861 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4400E-01 + | Change of sum of eigenvalues : -0.4469E+02 eV + | Change of total energy : 0.3358E-01 eV + + +------------------------------------------------------------ + End self-consistency iteration # 24 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.098 s 120.065 s + | Charge density update : 43.813 s 43.816 s + | Density mixing & preconditioning : 8.001 s 7.957 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.635 s 8.636 s + | Integration : 25.076 s 25.077 s + | Solution of K.-S. eqns. : 34.433 s 34.438 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 25 + + Date : 20240615, Time : 024106.528 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0016804962 + | Charge integration error : 0.0016804962 + | Normalization factor for density and gradient : 0.9999998854 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.593026E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148237E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.593113E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00145662 eV/Angstrom + | Dipole correction potential jump : -0.15584715 eV + Time summed over all CPUs for potential: real work 4134.977 s, elapsed 4367.396 s + | RMS charge density error from multipole expansion : 0.426286E-01 + | Average real-space part of the electrostatic potential : -0.24833563 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.357 s, elapsed 12784.120 s + | Time get_set_full_local_matrix_scalapack: 1.976288 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.513 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98358770 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00821487 eV (relative to internal zero) + | Occupation number: 1.99950381 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97944107 eV (relative to internal zero) + | Occupation number: 0.55759135 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02877380 eV between HOMO at k-point 3 and LUMO at k-point 3 + | This appears to be a direct band gap. + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.48540575 Ha -13298461.71617303 eV + | XC energy correction : -34227.88804377 Ha -931388.22218208 eV + | XC potential correction : 44477.80358777 Ha 1210302.61514218 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 955.41993131 Ha 25998.29910973 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017859 Ha -0.00485968 eV + | --------------------------- + | Total energy : -839808.62288671 Ha -22852355.34378588 eV + | Total energy, T -> 0 : -839808.62306530 Ha -22852355.34864556 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62324389 Ha -22852355.35350524 eV + + Derived energy quantities: + | Kinetic energy : 852308.62386811 Ha 23192497.67674091 eV + | Electrostatic energy : -1657889.35871105 Ha -45113464.79834471 eV + | Energy correction for multipole + | error in Hartree potential : -0.08268802 Ha -2.25005558 eV + | Sum of eigenvalues per atom : -26229.70752697 eV + | Total energy (T->0) per atom : -45073.67918865 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919824 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.349 s + | Time get_set_full_local_matrix_scalapack: 1.839518 s + Time summed over all CPUs for getting density from density matrix: real work 18202.578 s, elapsed 19978.338 s + Integration grid: deviation in total charge ( - N_e) = 2.528395E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1241E-01 + | Change of sum of eigenvalues : 0.1566E+02 eV + | Change of total energy : -0.1200E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 25 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.945 s 119.910 s + | Charge density update : 43.781 s 43.784 s + | Density mixing & preconditioning : 7.999 s 7.954 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.652 s 8.653 s + | Integration : 25.071 s 25.072 s + | Solution of K.-S. eqns. : 34.302 s 34.306 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 26 + + Date : 20240615, Time : 024306.488 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0017908657 + | Charge integration error : 0.0017908657 + | Normalization factor for density and gradient : 0.9999998778 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.114884E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148288E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.114509E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147747 eV/Angstrom + | Dipole correction potential jump : -0.15807843 eV + Time summed over all CPUs for potential: real work 4134.993 s, elapsed 4366.592 s + | RMS charge density error from multipole expansion : 0.426310E-01 + | Average real-space part of the electrostatic potential : -0.24835880 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.693 s, elapsed 12782.227 s + | Time get_set_full_local_matrix_scalapack: 1.967612 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.521 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98262943 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00664611 eV (relative to internal zero) + | Occupation number: 1.99931739 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97879871 eV (relative to internal zero) + | Occupation number: 0.58799421 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02784740 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02786478 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488709.06166365 Ha -13298450.18556385 eV + | XC energy correction : -34227.89249366 Ha -931388.34326978 eV + | XC potential correction : 44477.80909241 Ha 1210302.76493103 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 954.99517683 Ha 25986.74095224 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017798 Ha -0.00484298 eV + | --------------------------- + | Total energy : -839808.62284435 Ha -22852355.34263304 eV + | Total energy, T -> 0 : -839808.62302232 Ha -22852355.34747602 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62320030 Ha -22852355.35231899 eV + + Derived energy quantities: + | Kinetic energy : 852308.82463374 Ha 23192503.13985169 eV + | Electrostatic energy : -1657889.55498442 Ha -45113470.13921495 eV + | Energy correction for multipole + | error in Hartree potential : -0.08274074 Ha -2.25149013 eV + | Sum of eigenvalues per atom : -26229.68478415 eV + | Total energy (T->0) per atom : -45073.67918634 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919590 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.299 s + | Time get_set_full_local_matrix_scalapack: 1.849418 s + Time summed over all CPUs for getting density from density matrix: real work 18200.302 s, elapsed 19996.689 s + Integration grid: deviation in total charge ( - N_e) = 3.165042E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1224E-01 + | Change of sum of eigenvalues : 0.1153E+02 eV + | Change of total energy : 0.1153E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 26 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.921 s 119.884 s + | Charge density update : 43.776 s 43.778 s + | Density mixing & preconditioning : 8.001 s 7.955 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.636 s 8.636 s + | Integration : 25.067 s 25.068 s + | Solution of K.-S. eqns. : 34.298 s 34.305 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 27 + + Date : 20240615, Time : 024506.421 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0020822129 + | Charge integration error : 0.0020822129 + | Normalization factor for density and gradient : 0.9999998580 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.172898E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148319E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.172809E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147158 eV/Angstrom + | Dipole correction potential jump : -0.15744788 eV + Time summed over all CPUs for potential: real work 4134.497 s, elapsed 4367.007 s + | RMS charge density error from multipole expansion : 0.426316E-01 + | Average real-space part of the electrostatic potential : -0.24838336 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11880.787 s, elapsed 12782.867 s + | Time get_set_full_local_matrix_scalapack: 1.968092 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.968 s + Finished solving standard eigenproblem + | Time : 21.585 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98043426 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00524754 eV (relative to internal zero) + | Occupation number: 1.99955042 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97659804 eV (relative to internal zero) + | Occupation number: 0.58745836 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02864950 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02865944 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.81756350 Ha -13298416.33187615 eV + | XC energy correction : -34227.89299967 Ha -931388.35703875 eV + | XC potential correction : 44477.80947342 Ha 1210302.77529893 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 953.75121626 Ha 25952.89106310 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017778 Ha -0.00483774 eV + | --------------------------- + | Total energy : -839808.62282974 Ha -22852355.34223555 eV + | Total energy, T -> 0 : -839808.62300752 Ha -22852355.34707328 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62318531 Ha -22852355.35191102 eV + + Derived energy quantities: + | Kinetic energy : 852308.93083102 Ha 23192506.02962671 eV + | Electrostatic energy : -1657889.66066109 Ha -45113473.01482350 eV + | Energy correction for multipole + | error in Hartree potential : -0.08279280 Ha -2.25290672 eV + | Sum of eigenvalues per atom : -26229.61801159 eV + | Total energy (T->0) per atom : -45073.67918555 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919509 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.848294 s + Time summed over all CPUs for getting density from density matrix: real work 18204.998 s, elapsed 20021.433 s + Integration grid: deviation in total charge ( - N_e) = 2.619345E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9344E-02 + | Change of sum of eigenvalues : 0.3385E+02 eV + | Change of total energy : 0.3975E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 27 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.055 s 120.021 s + | Charge density update : 43.851 s 43.854 s + | Density mixing & preconditioning : 7.999 s 7.954 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.642 s 8.642 s + | Integration : 25.068 s 25.069 s + | Solution of K.-S. eqns. : 34.354 s 34.360 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 28 + + Date : 20240615, Time : 024706.489 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0011724429 + | Charge integration error : 0.0011724429 + | Normalization factor for density and gradient : 0.9999999200 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.356802E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148351E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.356630E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00150355 eV/Angstrom + | Dipole correction potential jump : -0.16086912 eV + Time summed over all CPUs for potential: real work 4134.298 s, elapsed 4364.816 s + | RMS charge density error from multipole expansion : 0.426333E-01 + | Average real-space part of the electrostatic potential : -0.24839755 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.563 s, elapsed 12792.787 s + | Time get_set_full_local_matrix_scalapack: 1.932512 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.991 s + Finished solving standard eigenproblem + | Time : 21.673 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.98025182 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00505143 eV (relative to internal zero) + | Occupation number: 1.99954714 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97660908 eV (relative to internal zero) + | Occupation number: 0.60644004 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02844235 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02844362 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488707.77070720 Ha -13298415.05685151 eV + | XC energy correction : -34227.89762806 Ha -931388.48298383 eV + | XC potential correction : 44477.81529069 Ha 1210302.93359481 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 953.70316123 Ha 25951.58341899 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017727 Ha -0.00482372 eV + | --------------------------- + | Total energy : -839808.62283961 Ha -22852355.34250422 eV + | Total energy, T -> 0 : -839808.62301688 Ha -22852355.34732794 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62319415 Ha -22852355.35215167 eV + + Derived energy quantities: + | Kinetic energy : 852309.05975421 Ha 23192509.53780539 eV + | Electrostatic energy : -1657889.78496577 Ha -45113476.39732578 eV + | Energy correction for multipole + | error in Hartree potential : -0.08282079 Ha -2.25366832 eV + | Sum of eigenvalues per atom : -26229.61549675 eV + | Total energy (T->0) per atom : -45073.67918605 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919557 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.856646 s + Time summed over all CPUs for getting density from density matrix: real work 18212.159 s, elapsed 19998.612 s + Integration grid: deviation in total charge ( - N_e) = 2.728484E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.7419E-02 + | Change of sum of eigenvalues : 0.1275E+01 eV + | Change of total energy : -0.2687E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 28 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.116 s 120.082 s + | Charge density update : 43.824 s 43.826 s + | Density mixing & preconditioning : 7.991 s 7.947 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.639 s 8.639 s + | Integration : 25.088 s 25.090 s + | Solution of K.-S. eqns. : 34.432 s 34.438 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 29 + + Date : 20240615, Time : 024906.618 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0011475925 + | Charge integration error : 0.0011475925 + | Normalization factor for density and gradient : 0.9999999217 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.349797E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148379E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.349587E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00154396 eV/Angstrom + | Dipole correction potential jump : -0.16519252 eV + Time summed over all CPUs for potential: real work 4134.590 s, elapsed 4367.339 s + | RMS charge density error from multipole expansion : 0.426312E-01 + | Average real-space part of the electrostatic potential : -0.24840879 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.645 s, elapsed 12786.577 s + | Time get_set_full_local_matrix_scalapack: 1.974519 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.990 s + Finished solving standard eigenproblem + | Time : 21.738 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97809103 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00392935 eV (relative to internal zero) + | Occupation number: 1.99974190 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97455415 eV (relative to internal zero) + | Occupation number: 0.61694157 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02937519 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02937669 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.58643831 Ha -13298382.83125547 eV + | XC energy correction : -34227.89955239 Ha -931388.53534739 eV + | XC potential correction : 44477.81768243 Ha 1210302.99867754 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 952.51838491 Ha 25919.34401523 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017668 Ha -0.00480765 eV + | --------------------------- + | Total energy : -839808.62287962 Ha -22852355.34359277 eV + | Total energy, T -> 0 : -839808.62305630 Ha -22852355.34840041 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62323297 Ha -22852355.35320807 eV + + Derived energy quantities: + | Kinetic energy : 852309.19384622 Ha 23192513.18663464 eV + | Electrostatic energy : -1657889.91717345 Ha -45113479.99488001 eV + | Energy correction for multipole + | error in Hartree potential : -0.08285804 Ha -2.25468194 eV + | Sum of eigenvalues per atom : -26229.55193542 eV + | Total energy (T->0) per atom : -45073.67918817 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919765 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.835557 s + Time summed over all CPUs for getting density from density matrix: real work 18210.479 s, elapsed 19972.326 s + Integration grid: deviation in total charge ( - N_e) = 2.837623E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8069E-02 + | Change of sum of eigenvalues : 0.3223E+02 eV + | Change of total energy : -0.1089E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 29 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.134 s 120.101 s + | Charge density update : 43.739 s 43.741 s + | Density mixing & preconditioning : 7.996 s 7.954 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.640 s 8.640 s + | Integration : 25.076 s 25.078 s + | Solution of K.-S. eqns. : 34.543 s 34.547 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 30 + + Date : 20240615, Time : 025106.771 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000888020 + | Charge integration error : 0.0000888020 + | Normalization factor for density and gradient : 0.9999999939 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.180326E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148438E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.180487E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00160752 eV/Angstrom + | Dipole correction potential jump : -0.17199302 eV + Time summed over all CPUs for potential: real work 4134.281 s, elapsed 4367.275 s + | RMS charge density error from multipole expansion : 0.426269E-01 + | Average real-space part of the electrostatic potential : -0.24840545 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.386 s, elapsed 12778.316 s + | Time get_set_full_local_matrix_scalapack: 1.948413 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.970 s + Finished solving standard eigenproblem + | Time : 21.569 s + Finished back-transformation of eigenvectors + | Time : 3.103 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97736242 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00258076 eV (relative to internal zero) + | Occupation number: 1.99963810 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97425180 eV (relative to internal zero) + | Occupation number: 0.66000326 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02832896 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02833044 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488706.30339574 Ha -13298375.12927512 eV + | XC energy correction : -34227.90840982 Ha -931388.77637029 eV + | XC potential correction : 44477.82926591 Ha 1210303.31387994 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 952.23252902 Ha 25911.56548054 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017466 Ha -0.00475265 eV + | --------------------------- + | Total energy : -839808.62296689 Ha -22852355.34596761 eV + | Total energy, T -> 0 : -839808.62314155 Ha -22852355.35072026 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62331620 Ha -22852355.35547291 eV + + Derived energy quantities: + | Kinetic energy : 852309.48965858 Ha 23192521.23609845 eV + | Electrostatic energy : -1657890.20421566 Ha -45113487.80569578 eV + | Energy correction for multipole + | error in Hartree potential : -0.08289501 Ha -2.25568804 eV + | Sum of eigenvalues per atom : -26229.53674413 eV + | Total energy (T->0) per atom : -45073.67919274 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920212 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.343 s + | Time get_set_full_local_matrix_scalapack: 1.866997 s + Time summed over all CPUs for getting density from density matrix: real work 18207.498 s, elapsed 19980.315 s + Integration grid: deviation in total charge ( - N_e) = 2.983143E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1088E-01 + | Change of sum of eigenvalues : 0.7702E+01 eV + | Change of total energy : -0.2375E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 30 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.993 s 119.956 s + | Charge density update : 43.808 s 43.811 s + | Density mixing & preconditioning : 8.001 s 7.953 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.638 s 8.638 s + | Integration : 25.060 s 25.062 s + | Solution of K.-S. eqns. : 34.344 s 34.349 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 31 + + Date : 20240615, Time : 025306.776 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0004178677 + | Charge integration error : 0.0004178677 + | Normalization factor for density and gradient : 0.9999999715 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.381518E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148444E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.381657E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00160348 eV/Angstrom + | Dipole correction potential jump : -0.17156071 eV + Time summed over all CPUs for potential: real work 4135.036 s, elapsed 4366.445 s + | RMS charge density error from multipole expansion : 0.426243E-01 + | Average real-space part of the electrostatic potential : -0.24840530 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.682 s, elapsed 12778.398 s + | Time get_set_full_local_matrix_scalapack: 1.910582 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.955 s + Finished solving standard eigenproblem + | Time : 21.601 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97637561 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00189933 eV (relative to internal zero) + | Occupation number: 1.99969333 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97323606 eV (relative to internal zero) + | Occupation number: 0.65704231 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02866327 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02867961 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.74928800 Ha -13298360.05123631 eV + | XC energy correction : -34227.90901165 Ha -931388.79274704 eV + | XC potential correction : 44477.83006206 Ha 1210303.33554428 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.67823174 Ha 25896.48228410 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017473 Ha -0.00475459 eV + | --------------------------- + | Total energy : -839808.62296212 Ha -22852355.34583765 eV + | Total energy, T -> 0 : -839808.62313684 Ha -22852355.35059223 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62331157 Ha -22852355.35534681 eV + + Derived energy quantities: + | Kinetic energy : 852309.55393929 Ha 23192522.98526547 eV + | Electrostatic energy : -1657890.26788975 Ha -45113489.53835609 eV + | Energy correction for multipole + | error in Hartree potential : -0.08290924 Ha -2.25607529 eV + | Sum of eigenvalues per atom : -26229.50700441 eV + | Total energy (T->0) per atom : -45073.67919249 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67920187 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.844793 s + Time summed over all CPUs for getting density from density matrix: real work 18213.422 s, elapsed 19981.919 s + Integration grid: deviation in total charge ( - N_e) = 3.274181E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1535E-01 + | Change of sum of eigenvalues : 0.1508E+02 eV + | Change of total energy : 0.1300E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 31 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.926 s 119.893 s + | Charge density update : 43.783 s 43.785 s + | Density mixing & preconditioning : 8.001 s 7.956 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.636 s 8.636 s + | Integration : 25.060 s 25.062 s + | Solution of K.-S. eqns. : 34.308 s 34.313 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 32 + + Date : 20240615, Time : 025506.720 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0008889996 + | Charge integration error : 0.0008889996 + | Normalization factor for density and gradient : 0.9999999394 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.252116E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148456E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.252026E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00156013 eV/Angstrom + | Dipole correction potential jump : -0.16692204 eV + Time summed over all CPUs for potential: real work 4153.386 s, elapsed 4406.595 s + | RMS charge density error from multipole expansion : 0.426233E-01 + | Average real-space part of the electrostatic potential : -0.24841134 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11896.760 s, elapsed 12846.717 s + | Time get_set_full_local_matrix_scalapack: 2.001375 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.976 s + Finished solving standard eigenproblem + | Time : 21.667 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97594620 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00132110 eV (relative to internal zero) + | Occupation number: 1.99966748 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97270448 eV (relative to internal zero) + | Occupation number: 0.64663039 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02861662 eV between HOMO at k-point 4 and LUMO at k-point 3 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863197 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.45438719 Ha -13298352.02657696 eV + | XC energy correction : -34227.91026607 Ha -931388.82688142 eV + | XC potential correction : 44477.83160097 Ha 1210303.37742028 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.38310906 Ha 25888.45158735 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017526 Ha -0.00476899 eV + | --------------------------- + | Total energy : -839808.62289949 Ha -22852355.34413343 eV + | Total energy, T -> 0 : -839808.62307474 Ha -22852355.34890241 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62325000 Ha -22852355.35367140 eV + + Derived energy quantities: + | Kinetic energy : 852309.63740961 Ha 23192525.25660845 eV + | Electrostatic energy : -1657890.35004303 Ha -45113491.77386045 eV + | Energy correction for multipole + | error in Hartree potential : -0.08292693 Ha -2.25655660 eV + | Sum of eigenvalues per atom : -26229.49117668 eV + | Total energy (T->0) per atom : -45073.67918916 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919856 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.312 s + | Time get_set_full_local_matrix_scalapack: 1.864787 s + Time summed over all CPUs for getting density from density matrix: real work 18211.554 s, elapsed 19983.308 s + Integration grid: deviation in total charge ( - N_e) = 3.019522E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1493E-01 + | Change of sum of eigenvalues : 0.8025E+01 eV + | Change of total energy : 0.1704E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 32 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.830 s 120.795 s + | Charge density update : 43.807 s 43.807 s + | Density mixing & preconditioning : 8.003 s 7.955 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.842 s 8.855 s + | Integration : 25.272 s 25.256 s + | Solution of K.-S. eqns. : 34.625 s 34.667 s + | Total energy evaluation : 0.089 s 0.018 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 33 + + Date : 20240615, Time : 025707.579 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0014222987 + | Charge integration error : 0.0014222987 + | Normalization factor for density and gradient : 0.9999999030 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.187801E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148475E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.187988E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00141208 eV/Angstrom + | Dipole correction potential jump : -0.15108189 eV + Time summed over all CPUs for potential: real work 4134.889 s, elapsed 4367.610 s + | RMS charge density error from multipole expansion : 0.426229E-01 + | Average real-space part of the electrostatic potential : -0.24842249 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.215 s, elapsed 12772.908 s + | Time get_set_full_local_matrix_scalapack: 1.973741 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.994 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97590049 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00081145 eV (relative to internal zero) + | Occupation number: 1.99957322 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97213774 eV (relative to internal zero) + | Occupation number: 0.59463361 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02867371 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02870287 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14362452 Ha -13298343.57029458 eV + | XC energy correction : -34227.91083852 Ha -931388.84245876 eV + | XC potential correction : 44477.83216278 Ha 1210303.39270794 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.07245513 Ha 25879.99826377 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017699 Ha -0.00481627 eV + | --------------------------- + | Total energy : -839808.62280140 Ha -22852355.34146431 eV + | Total energy, T -> 0 : -839808.62297839 Ha -22852355.34628058 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62315539 Ha -22852355.35109685 eV + + Derived energy quantities: + | Kinetic energy : 852309.75159749 Ha 23192528.36381874 eV + | Electrostatic energy : -1657890.46356036 Ha -45113494.86282428 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294736 Ha -2.25711255 eV + | Sum of eigenvalues per atom : -26229.47449762 eV + | Total energy (T->0) per atom : -45073.67918399 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919348 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.884396 s + Time summed over all CPUs for getting density from density matrix: real work 18214.858 s, elapsed 20018.329 s + Integration grid: deviation in total charge ( - N_e) = 3.128662E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1172E-01 + | Change of sum of eigenvalues : 0.8456E+01 eV + | Change of total energy : 0.2669E-02 eV + + +------------------------------------------------------------ + End self-consistency iteration # 33 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.230 s 120.192 s + | Charge density update : 43.875 s 43.878 s + | Density mixing & preconditioning : 8.044 s 7.995 s + | Hartree multipole update : 0.107 s 0.110 s + | Hartree multipole summation : 8.680 s 8.681 s + | Integration : 25.049 s 25.050 s + | Solution of K.-S. eqns. : 34.421 s 34.426 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 34 + + Date : 20240615, Time : 025907.822 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999464008 + | Charge integration error : -0.0000535992 + | Normalization factor for density and gradient : 1.0000000037 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.138361E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148500E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.138190E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00147333 eV/Angstrom + | Dipole correction potential jump : -0.15763516 eV + Time summed over all CPUs for potential: real work 4133.997 s, elapsed 4370.526 s + | RMS charge density error from multipole expansion : 0.426211E-01 + | Average real-space part of the electrostatic potential : -0.24841999 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.528 s, elapsed 12786.648 s + | Time get_set_full_local_matrix_scalapack: 1.944907 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.978 s + Finished solving standard eigenproblem + | Time : 21.603 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97565632 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00062434 eV (relative to internal zero) + | Occupation number: 1.99958602 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97212284 eV (relative to internal zero) + | Occupation number: 0.61727897 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02850150 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02851009 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.14037965 Ha -13298343.48199726 eV + | XC energy correction : -34227.91319268 Ha -931388.90651854 eV + | XC potential correction : 44477.83526013 Ha 1210303.47699103 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.06845935 Ha 25879.88953333 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017647 Ha -0.00480207 eV + | --------------------------- + | Total energy : -839808.62280911 Ha -22852355.34167412 eV + | Total energy, T -> 0 : -839808.62298558 Ha -22852355.34647618 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62316205 Ha -22852355.35127825 eV + + Derived energy quantities: + | Kinetic energy : 852309.83745094 Ha 23192530.70001014 eV + | Electrostatic energy : -1657890.54706738 Ha -45113497.13516572 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295222 Ha -2.25724487 eV + | Sum of eigenvalues per atom : -26229.47432347 eV + | Total energy (T->0) per atom : -45073.67918437 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919384 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.849044 s + Time summed over all CPUs for getting density from density matrix: real work 18211.453 s, elapsed 19984.084 s + Integration grid: deviation in total charge ( - N_e) = 2.928573E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2723E-02 + | Change of sum of eigenvalues : 0.8830E-01 eV + | Change of total energy : -0.2098E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 34 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.121 s 120.087 s + | Charge density update : 43.817 s 43.818 s + | Density mixing & preconditioning : 8.042 s 7.995 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.646 s 8.646 s + | Integration : 25.091 s 25.094 s + | Solution of K.-S. eqns. : 34.365 s 34.374 s + | Total energy evaluation : 0.007 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 35 + + Date : 20240615, Time : 030107.963 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0003664500 + | Charge integration error : 0.0003664500 + | Normalization factor for density and gradient : 0.9999999750 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.104540E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148525E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.116839E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00141033 eV/Angstrom + | Dipole correction potential jump : -0.15089515 eV + Time summed over all CPUs for potential: real work 4135.590 s, elapsed 4365.832 s + | RMS charge density error from multipole expansion : 0.426193E-01 + | Average real-space part of the electrostatic potential : -0.24842022 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.166 s, elapsed 12778.556 s + | Time get_set_full_local_matrix_scalapack: 1.983990 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.959 s + Finished solving standard eigenproblem + | Time : 21.707 s + Finished back-transformation of eigenvectors + | Time : 3.082 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97578631 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00056033 eV (relative to internal zero) + | Occupation number: 1.99954094 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97194958 eV (relative to internal zero) + | Occupation number: 0.58740820 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02861075 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862438 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.07913945 Ha -13298341.81556649 eV + | XC energy correction : -34227.91421132 Ha -931388.93423715 eV + | XC potential correction : 44477.83656766 Ha 1210303.51257089 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.00693739 Ha 25878.21543561 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017718 Ha -0.00482127 eV + | --------------------------- + | Total energy : -839808.62280197 Ha -22852355.34147981 eV + | Total energy, T -> 0 : -839808.62297915 Ha -22852355.34630108 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62315632 Ha -22852355.35112235 eV + + Derived energy quantities: + | Kinetic energy : 852309.93067162 Ha 23192533.23667384 eV + | Electrostatic energy : -1657890.63926227 Ha -45113499.64391651 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295705 Ha -2.25737629 eV + | Sum of eigenvalues per atom : -26229.47103662 eV + | Total energy (T->0) per atom : -45073.67918403 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919354 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.862175 s + Time summed over all CPUs for getting density from density matrix: real work 18216.961 s, elapsed 20016.005 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4045E-02 + | Change of sum of eigenvalues : 0.1666E+01 eV + | Change of total energy : 0.1943E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 35 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.213 s 120.184 s + | Charge density update : 43.849 s 43.851 s + | Density mixing & preconditioning : 8.007 s 7.963 s + | Hartree multipole update : 0.097 s 0.098 s + | Hartree multipole summation : 8.654 s 8.655 s + | Integration : 25.063 s 25.064 s + | Solution of K.-S. eqns. : 34.493 s 34.497 s + | Total energy evaluation : 0.007 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 36 + + Date : 20240615, Time : 030308.196 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9997550382 + | Charge integration error : -0.0002449618 + | Normalization factor for density and gradient : 1.0000000167 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.285224E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148530E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.285289E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143554 eV/Angstrom + | Dipole correction potential jump : -0.15359257 eV + Time summed over all CPUs for potential: real work 4133.909 s, elapsed 4369.474 s + | RMS charge density error from multipole expansion : 0.426189E-01 + | Average real-space part of the electrostatic potential : -0.24841811 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.702 s, elapsed 12789.683 s + | Time get_set_full_local_matrix_scalapack: 1.995562 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.965 s + Finished solving standard eigenproblem + | Time : 21.588 s + Finished back-transformation of eigenvectors + | Time : 3.130 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97567500 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00059970 eV (relative to internal zero) + | Occupation number: 1.99957633 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97191645 eV (relative to internal zero) + | Occupation number: 0.59504518 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02868325 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02868891 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.06427368 Ha -13298341.41104835 eV + | XC energy correction : -34227.91428548 Ha -931388.93625532 eV + | XC potential correction : 44477.83669683 Ha 1210303.51608552 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 950.99202096 Ha 25877.80953884 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017706 Ha -0.00481817 eV + | --------------------------- + | Total energy : -839808.62279764 Ha -22852355.34136199 eV + | Total energy, T -> 0 : -839808.62297470 Ha -22852355.34618016 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62315177 Ha -22852355.35099833 eV + + Derived energy quantities: + | Kinetic energy : 852309.93286348 Ha 23192533.29631739 eV + | Electrostatic energy : -1657890.64137564 Ha -45113499.70142406 eV + | Energy correction for multipole + | error in Hartree potential : -0.08295239 Ha -2.25724930 eV + | Sum of eigenvalues per atom : -26229.47023875 eV + | Total energy (T->0) per atom : -45073.67918379 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919329 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.861151 s + Time summed over all CPUs for getting density from density matrix: real work 18210.866 s, elapsed 19976.904 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2968E-02 + | Change of sum of eigenvalues : 0.4045E+00 eV + | Change of total energy : 0.1178E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 36 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.077 s 120.041 s + | Charge density update : 43.773 s 43.775 s + | Density mixing & preconditioning : 8.006 s 7.960 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.641 s 8.642 s + | Integration : 25.082 s 25.083 s + | Solution of K.-S. eqns. : 34.430 s 34.434 s + | Total energy evaluation : 0.004 s 0.009 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 37 + + Date : 20240615, Time : 030508.287 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000402473 + | Charge integration error : 0.0000402473 + | Normalization factor for density and gradient : 0.9999999973 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.569807E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148565E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.570458E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00140663 eV/Angstrom + | Dipole correction potential jump : -0.15049843 eV + Time summed over all CPUs for potential: real work 4134.680 s, elapsed 4367.419 s + | RMS charge density error from multipole expansion : 0.426184E-01 + | Average real-space part of the electrostatic potential : -0.24841801 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.262 s, elapsed 12781.371 s + | Time get_set_full_local_matrix_scalapack: 1.986207 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.986 s + Finished solving standard eigenproblem + | Time : 21.534 s + Finished back-transformation of eigenvectors + | Time : 3.087 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97604200 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00079905 eV (relative to internal zero) + | Occupation number: 1.99953679 + | K-point: 3 at 0.500000 0.000000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97214680 eV (relative to internal zero) + | Occupation number: 0.58172652 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02865225 eV between HOMO at k-point 3 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02865714 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.18627632 Ha -13298344.73090908 eV + | XC energy correction : -34227.91655576 Ha -931388.99803268 eV + | XC potential correction : 44477.83962619 Ha 1210303.59579748 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.11335914 Ha 25881.11131860 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017732 Ha -0.00482507 eV + | --------------------------- + | Total energy : -839808.62280302 Ha -22852355.34150837 eV + | Total energy, T -> 0 : -839808.62298034 Ha -22852355.34633344 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62315765 Ha -22852355.35115851 eV + + Derived energy quantities: + | Kinetic energy : 852310.04598707 Ha 23192536.37456674 eV + | Electrostatic energy : -1657890.75223432 Ha -45113502.71804243 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294923 Ha -2.25716344 eV + | Sum of eigenvalues per atom : -26229.47678680 eV + | Total energy (T->0) per atom : -45073.67918409 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919361 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.390 s + | Time get_set_full_local_matrix_scalapack: 1.782782 s + Time summed over all CPUs for getting density from density matrix: real work 18210.677 s, elapsed 20006.075 s + Integration grid: deviation in total charge ( - N_e) = 3.547029E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1626E-02 + | Change of sum of eigenvalues : -0.3320E+01 eV + | Change of total energy : -0.1464E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 37 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.010 s 119.974 s + | Charge density update : 43.823 s 43.826 s + | Density mixing & preconditioning : 8.003 s 7.958 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.638 s 8.638 s + | Integration : 25.066 s 25.067 s + | Solution of K.-S. eqns. : 34.340 s 34.344 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 38 + + Date : 20240615, Time : 030708.310 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000162858 + | Charge integration error : 0.0000162858 + | Normalization factor for density and gradient : 0.9999999989 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.313630E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148602E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.313208E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00141089 eV/Angstrom + | Dipole correction potential jump : -0.15095449 eV + Time summed over all CPUs for potential: real work 4134.923 s, elapsed 4367.765 s + | RMS charge density error from multipole expansion : 0.426179E-01 + | Average real-space part of the electrostatic potential : -0.24841825 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.767 s, elapsed 12777.213 s + | Time get_set_full_local_matrix_scalapack: 1.966763 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.989 s + Finished solving standard eigenproblem + | Time : 21.607 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97626469 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00095563 eV (relative to internal zero) + | Occupation number: 1.99952027 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97237079 eV (relative to internal zero) + | Occupation number: 0.58185256 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02858484 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02858726 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.30004783 Ha -13298347.82678949 eV + | XC energy correction : -34227.91924245 Ha -931389.07114123 eV + | XC potential correction : 44477.84309213 Ha 1210303.69011055 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.22635252 Ha 25884.18602488 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017739 Ha -0.00482698 eV + | --------------------------- + | Total energy : -839808.62280190 Ha -22852355.34147796 eV + | Total energy, T -> 0 : -839808.62297929 Ha -22852355.34630494 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62315668 Ha -22852355.35113192 eV + + Derived energy quantities: + | Kinetic energy : 852310.17134965 Ha 23192539.78585615 eV + | Electrostatic energy : -1657890.87490910 Ha -45113506.05619287 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294594 Ha -2.25707387 eV + | Sum of eigenvalues per atom : -26229.48289308 eV + | Total energy (T->0) per atom : -45073.67918403 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919355 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.332 s + | Time get_set_full_local_matrix_scalapack: 1.851710 s + Time summed over all CPUs for getting density from density matrix: real work 18215.112 s, elapsed 19981.181 s + Integration grid: deviation in total charge ( - N_e) = 3.437890E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3337E-02 + | Change of sum of eigenvalues : -0.3096E+01 eV + | Change of total energy : 0.3040E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 38 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.032 s 119.997 s + | Charge density update : 43.778 s 43.780 s + | Density mixing & preconditioning : 8.011 s 7.965 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.638 s 8.639 s + | Integration : 25.057 s 25.059 s + | Solution of K.-S. eqns. : 34.405 s 34.412 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 39 + + Date : 20240615, Time : 030908.353 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999873971 + | Charge integration error : -0.0000126029 + | Normalization factor for density and gradient : 1.0000000009 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.259866E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148640E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.259924E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00141272 eV/Angstrom + | Dipole correction potential jump : -0.15115064 eV + Time summed over all CPUs for potential: real work 4134.483 s, elapsed 4404.452 s + | RMS charge density error from multipole expansion : 0.426174E-01 + | Average real-space part of the electrostatic potential : -0.24841904 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.609 s, elapsed 12773.477 s + | Time get_set_full_local_matrix_scalapack: 1.922452 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.978 s + Finished solving standard eigenproblem + | Time : 21.638 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97635347 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00107191 eV (relative to internal zero) + | Occupation number: 1.99952721 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97244084 eV (relative to internal zero) + | Occupation number: 0.58003825 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863107 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863339 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.33367243 Ha -13298348.74176125 eV + | XC energy correction : -34227.92153573 Ha -931389.13354449 eV + | XC potential correction : 44477.84604756 Ha 1210303.77053198 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.25931634 Ha 25885.08301626 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017747 Ha -0.00482921 eV + | --------------------------- + | Total energy : -839808.62280051 Ha -22852355.34144019 eV + | Total energy, T -> 0 : -839808.62297798 Ha -22852355.34626940 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62315545 Ha -22852355.35109862 eV + + Derived energy quantities: + | Kinetic energy : 852310.29328541 Ha 23192543.10389708 eV + | Electrostatic energy : -1657890.99455020 Ha -45113509.31179278 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294265 Ha -2.25698427 eV + | Sum of eigenvalues per atom : -26229.48469775 eV + | Total energy (T->0) per atom : -45073.67918396 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919349 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.331 s + | Time get_set_full_local_matrix_scalapack: 1.872061 s + Time summed over all CPUs for getting density from density matrix: real work 18209.517 s, elapsed 19997.332 s + Integration grid: deviation in total charge ( - N_e) = 3.383320E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3266E-02 + | Change of sum of eigenvalues : -0.9150E+00 eV + | Change of total energy : 0.3777E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 39 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.103 s 120.069 s + | Charge density update : 43.834 s 43.836 s + | Density mixing & preconditioning : 8.003 s 7.960 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.710 s 8.711 s + | Integration : 25.050 s 25.051 s + | Solution of K.-S. eqns. : 34.364 s 34.369 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 40 + + Date : 20240615, Time : 031108.473 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999350581 + | Charge integration error : -0.0000649419 + | Normalization factor for density and gradient : 1.0000000044 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.223753E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148652E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.220949E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143041 eV/Angstrom + | Dipole correction potential jump : -0.15304276 eV + Time summed over all CPUs for potential: real work 4135.327 s, elapsed 4367.558 s + | RMS charge density error from multipole expansion : 0.426174E-01 + | Average real-space part of the electrostatic potential : -0.24841966 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.697 s, elapsed 12778.529 s + | Time get_set_full_local_matrix_scalapack: 1.979637 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.966 s + Finished solving standard eigenproblem + | Time : 21.592 s + Finished back-transformation of eigenvectors + | Time : 3.085 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97624843 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00105793 eV (relative to internal zero) + | Occupation number: 1.99954952 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97240769 eV (relative to internal zero) + | Occupation number: 0.58701741 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02865024 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02865254 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.30365007 Ha -13298347.92481132 eV + | XC energy correction : -34227.92228666 Ha -931389.15397840 eV + | XC potential correction : 44477.84701494 Ha 1210303.79685580 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.22908256 Ha 25884.26031311 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017738 Ha -0.00482666 eV + | --------------------------- + | Total energy : -839808.62279549 Ha -22852355.34130348 eV + | Total energy, T -> 0 : -839808.62297286 Ha -22852355.34613014 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62315024 Ha -22852355.35095680 eV + + Derived energy quantities: + | Kinetic energy : 852310.32902005 Ha 23192544.07628604 eV + | Electrostatic energy : -1657891.02952888 Ha -45113510.26361112 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294150 Ha -2.25695314 eV + | Sum of eigenvalues per atom : -26229.48308641 eV + | Total energy (T->0) per atom : -45073.67918369 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919321 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.396 s + | Time get_set_full_local_matrix_scalapack: 1.798630 s + Time summed over all CPUs for getting density from density matrix: real work 18212.322 s, elapsed 19989.332 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3046E-02 + | Change of sum of eigenvalues : 0.8169E+00 eV + | Change of total energy : 0.1367E-03 eV + + +------------------------------------------------------------ + End self-consistency iteration # 40 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.031 s 119.994 s + | Charge density update : 43.810 s 43.813 s + | Density mixing & preconditioning : 8.003 s 7.956 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.638 s 8.638 s + | Integration : 25.060 s 25.062 s + | Solution of K.-S. eqns. : 34.370 s 34.375 s + | Total energy evaluation : 0.004 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 41 + + Date : 20240615, Time : 031308.516 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999985192 + | Charge integration error : -0.0000014808 + | Normalization factor for density and gradient : 1.0000000001 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.153460E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148664E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.153519E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00143868 eV/Angstrom + | Dipole correction potential jump : -0.15392796 eV + Time summed over all CPUs for potential: real work 4134.563 s, elapsed 4367.209 s + | RMS charge density error from multipole expansion : 0.426175E-01 + | Average real-space part of the electrostatic potential : -0.24842060 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.137 s, elapsed 12773.464 s + | Time get_set_full_local_matrix_scalapack: 1.981998 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.981 s + Finished solving standard eigenproblem + | Time : 21.743 s + Finished back-transformation of eigenvectors + | Time : 3.093 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97621617 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00101835 eV (relative to internal zero) + | Occupation number: 1.99954776 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97242429 eV (relative to internal zero) + | Occupation number: 0.59178340 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02859406 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02859635 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.30238601 Ha -13298347.89041448 eV + | XC energy correction : -34227.92290655 Ha -931389.17084636 eV + | XC potential correction : 44477.84780717 Ha 1210303.81841342 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.22764722 Ha 25884.22125554 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017729 Ha -0.00482422 eV + | --------------------------- + | Total energy : -839808.62279442 Ha -22852355.34127456 eV + | Total energy, T -> 0 : -839808.62297171 Ha -22852355.34609877 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314900 Ha -22852355.35092299 eV + + Derived energy quantities: + | Kinetic energy : 852310.36194181 Ha 23192544.97213287 eV + | Electrostatic energy : -1657891.06182969 Ha -45113511.14256106 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294210 Ha -2.25696947 eV + | Sum of eigenvalues per atom : -26229.48301857 eV + | Total energy (T->0) per atom : -45073.67918363 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919314 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.319 s + | Time get_set_full_local_matrix_scalapack: 1.845966 s + Time summed over all CPUs for getting density from density matrix: real work 18212.729 s, elapsed 19965.341 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1498E-02 + | Change of sum of eigenvalues : 0.3440E-01 eV + | Change of total energy : 0.2893E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 41 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.102 s 120.065 s + | Charge density update : 43.732 s 43.734 s + | Density mixing & preconditioning : 7.995 s 7.949 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.637 s 8.637 s + | Integration : 25.050 s 25.052 s + | Solution of K.-S. eqns. : 34.545 s 34.551 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 42 + + Date : 20240615, Time : 031508.635 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999880252 + | Charge integration error : -0.0000119748 + | Normalization factor for density and gradient : 1.0000000008 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.799128E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148686E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.798716E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144432 eV/Angstrom + | Dipole correction potential jump : -0.15453148 eV + Time summed over all CPUs for potential: real work 4134.474 s, elapsed 4366.776 s + | RMS charge density error from multipole expansion : 0.426172E-01 + | Average real-space part of the electrostatic potential : -0.24842190 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.491 s, elapsed 12768.257 s + | Time get_set_full_local_matrix_scalapack: 1.986970 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.991 s + Finished solving standard eigenproblem + | Time : 21.581 s + Finished back-transformation of eigenvectors + | Time : 3.120 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97608734 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00094810 eV (relative to internal zero) + | Occupation number: 1.99956164 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231631 eV (relative to internal zero) + | Occupation number: 0.59382262 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863180 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863417 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.24590528 Ha -13298346.35349566 eV + | XC energy correction : -34227.92290917 Ha -931389.17091777 eV + | XC potential correction : 44477.84779432 Ha 1210303.81806360 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.17118238 Ha 25882.68476898 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017724 Ha -0.00482284 eV + | --------------------------- + | Total energy : -839808.62279402 Ha -22852355.34126354 eV + | Total energy, T -> 0 : -839808.62297126 Ha -22852355.34608638 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314849 Ha -22852355.35090922 eV + + Derived energy quantities: + | Kinetic energy : 852310.40882296 Ha 23192546.24783367 eV + | Electrostatic energy : -1657891.10870781 Ha -45113512.41817942 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294092 Ha -2.25693737 eV + | Sum of eigenvalues per atom : -26229.47998717 eV + | Total energy (T->0) per atom : -45073.67918360 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919311 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.845670 s + Time summed over all CPUs for getting density from density matrix: real work 18211.019 s, elapsed 19969.355 s + Integration grid: deviation in total charge ( - N_e) = 3.492460E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.8176E-03 + | Change of sum of eigenvalues : 0.1537E+01 eV + | Change of total energy : 0.1102E-04 eV + + +------------------------------------------------------------ + End self-consistency iteration # 42 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.069 s 120.028 s + | Charge density update : 43.743 s 43.746 s + | Density mixing & preconditioning : 8.080 s 8.030 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.636 s 8.637 s + | Integration : 25.040 s 25.042 s + | Solution of K.-S. eqns. : 34.428 s 34.432 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 43 + + Date : 20240615, Time : 031708.711 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999948265 + | Charge integration error : -0.0000051735 + | Normalization factor for density and gradient : 1.0000000004 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.234926E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148693E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.234913E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144565 eV/Angstrom + | Dipole correction potential jump : -0.15467374 eV + Time summed over all CPUs for potential: real work 4135.045 s, elapsed 4366.499 s + | RMS charge density error from multipole expansion : 0.426170E-01 + | Average real-space part of the electrostatic potential : -0.24842207 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.422 s, elapsed 12773.403 s + | Time get_set_full_local_matrix_scalapack: 1.954103 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.004 s + Finished solving standard eigenproblem + | Time : 21.558 s + Finished back-transformation of eigenvectors + | Time : 3.092 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97607415 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00093042 eV (relative to internal zero) + | Occupation number: 1.99956059 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97231082 eV (relative to internal zero) + | Occupation number: 0.59457650 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02861960 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862196 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.24469198 Ha -13298346.32047994 eV + | XC energy correction : -34227.92281447 Ha -931389.16834084 eV + | XC potential correction : 44477.84766908 Ha 1210303.81465567 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.16999967 Ha 25882.65258589 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017722 Ha -0.00482240 eV + | --------------------------- + | Total energy : -839808.62279396 Ha -22852355.34126190 eV + | Total energy, T -> 0 : -839808.62297118 Ha -22852355.34608430 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314840 Ha -22852355.35090670 eV + + Derived energy quantities: + | Kinetic energy : 852310.42307964 Ha 23192546.63577779 eV + | Electrostatic energy : -1657891.12305913 Ha -45113512.80869884 eV + | Energy correction for multipole + | error in Hartree potential : -0.08294011 Ha -2.25691519 eV + | Sum of eigenvalues per atom : -26229.47992205 eV + | Total energy (T->0) per atom : -45073.67918360 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919311 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.394 s + | Time get_set_full_local_matrix_scalapack: 1.765083 s + Time summed over all CPUs for getting density from density matrix: real work 18212.963 s, elapsed 19982.610 s + Integration grid: deviation in total charge ( - N_e) = 3.510650E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4653E-03 + | Change of sum of eigenvalues : 0.3302E-01 eV + | Change of total energy : 0.1641E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 43 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.948 s 119.912 s + | Charge density update : 43.760 s 43.762 s + | Density mixing & preconditioning : 8.003 s 7.959 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.636 s 8.636 s + | Integration : 25.050 s 25.052 s + | Solution of K.-S. eqns. : 34.357 s 34.362 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 44 + + Date : 20240615, Time : 031908.673 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999742434 + | Charge integration error : -0.0000257566 + | Normalization factor for density and gradient : 1.0000000018 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.456016E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148706E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.456165E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144460 eV/Angstrom + | Dipole correction potential jump : -0.15456162 eV + Time summed over all CPUs for potential: real work 4135.051 s, elapsed 4366.282 s + | RMS charge density error from multipole expansion : 0.426165E-01 + | Average real-space part of the electrostatic potential : -0.24842191 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.079 s, elapsed 12764.165 s + | Time get_set_full_local_matrix_scalapack: 1.984541 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.030 s + Finished solving standard eigenproblem + | Time : 21.682 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97597881 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00088977 eV (relative to internal zero) + | Occupation number: 1.99957321 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220200 eV (relative to internal zero) + | Occupation number: 0.59325731 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02868777 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02869016 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.18729304 Ha -13298344.75857548 eV + | XC energy correction : -34227.92249237 Ha -931389.15957615 eV + | XC potential correction : 44477.84725479 Ha 1210303.80338238 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.11269320 Ha 25881.09319740 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017723 Ha -0.00482275 eV + | --------------------------- + | Total energy : -839808.62279369 Ha -22852355.34125454 eV + | Total energy, T -> 0 : -839808.62297092 Ha -22852355.34607729 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314815 Ha -22852355.35090004 eV + + Derived energy quantities: + | Kinetic energy : 852310.44651737 Ha 23192547.27355091 eV + | Electrostatic energy : -1657891.14681869 Ha -45113513.45522929 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293795 Ha -2.25685634 eV + | Sum of eigenvalues per atom : -26229.47684137 eV + | Total energy (T->0) per atom : -45073.67918358 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919310 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.333 s + | Time get_set_full_local_matrix_scalapack: 1.847473 s + Time summed over all CPUs for getting density from density matrix: real work 18208.587 s, elapsed 20018.163 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4340E-03 + | Change of sum of eigenvalues : 0.1562E+01 eV + | Change of total energy : 0.7356E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 44 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.205 s 120.168 s + | Charge density update : 43.850 s 43.852 s + | Density mixing & preconditioning : 8.010 s 7.964 s + | Hartree multipole update : 0.091 s 0.091 s + | Hartree multipole summation : 8.641 s 8.642 s + | Integration : 25.032 s 25.033 s + | Solution of K.-S. eqns. : 34.530 s 34.534 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 45 + + Date : 20240615, Time : 032108.881 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000402408 + | Charge integration error : 0.0000402408 + | Normalization factor for density and gradient : 0.9999999973 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.949079E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148719E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.947517E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144361 eV/Angstrom + | Dipole correction potential jump : -0.15445533 eV + Time summed over all CPUs for potential: real work 4135.475 s, elapsed 4366.049 s + | RMS charge density error from multipole expansion : 0.426163E-01 + | Average real-space part of the electrostatic potential : -0.24842232 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.348 s, elapsed 12776.539 s + | Time get_set_full_local_matrix_scalapack: 1.989154 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.024 s + Finished solving standard eigenproblem + | Time : 21.613 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97601579 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00085073 eV (relative to internal zero) + | Occupation number: 1.99955557 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97225081 eV (relative to internal zero) + | Occupation number: 0.59441464 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02859992 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02860227 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.20808754 Ha -13298345.32442266 eV + | XC energy correction : -34227.92308158 Ha -931389.17560935 eV + | XC potential correction : 44477.84801391 Ha 1210303.82403905 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.13331795 Ha 25881.65442559 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017720 Ha -0.00482199 eV + | --------------------------- + | Total energy : -839808.62279352 Ha -22852355.34125005 eV + | Total energy, T -> 0 : -839808.62297073 Ha -22852355.34607204 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314793 Ha -22852355.35089403 eV + + Derived energy quantities: + | Kinetic energy : 852310.48316850 Ha 23192548.27087894 eV + | Electrostatic energy : -1657891.18288045 Ha -45113514.43651965 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293861 Ha -2.25687446 eV + | Sum of eigenvalues per atom : -26229.47795744 eV + | Total energy (T->0) per atom : -45073.67918357 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919308 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.325 s + | Time get_set_full_local_matrix_scalapack: 1.861325 s + Time summed over all CPUs for getting density from density matrix: real work 18219.958 s, elapsed 19991.223 s + Integration grid: deviation in total charge ( - N_e) = 3.765308E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3020E-03 + | Change of sum of eigenvalues : -0.5658E+00 eV + | Change of total energy : 0.4486E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 45 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.110 s 120.085 s + | Charge density update : 43.804 s 43.807 s + | Density mixing & preconditioning : 8.006 s 7.970 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.635 s 8.636 s + | Integration : 25.056 s 25.057 s + | Solution of K.-S. eqns. : 34.467 s 34.473 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 46 + + Date : 20240615, Time : 032309.016 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999908853 + | Charge integration error : -0.0000091147 + | Normalization factor for density and gradient : 1.0000000006 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.280764E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148721E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.281308E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144558 eV/Angstrom + | Dipole correction potential jump : -0.15466573 eV + Time summed over all CPUs for potential: real work 4134.338 s, elapsed 4366.873 s + | RMS charge density error from multipole expansion : 0.426162E-01 + | Average real-space part of the electrostatic potential : -0.24842221 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.359 s, elapsed 12774.853 s + | Time get_set_full_local_matrix_scalapack: 1.947798 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.011 s + Finished solving standard eigenproblem + | Time : 21.511 s + Finished back-transformation of eigenvectors + | Time : 3.095 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97597292 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083488 eV (relative to internal zero) + | Occupation number: 1.99956192 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97221395 eV (relative to internal zero) + | Occupation number: 0.59500407 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862094 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862332 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.18720087 Ha -13298344.75606728 eV + | XC energy correction : -34227.92313096 Ha -931389.17695296 eV + | XC potential correction : 44477.84808165 Ha 1210303.82588229 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.11241295 Ha 25881.08557139 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482152 eV + | --------------------------- + | Total energy : -839808.62279349 Ha -22852355.34124924 eV + | Total energy, T -> 0 : -839808.62297068 Ha -22852355.34607076 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314787 Ha -22852355.35089228 eV + + Derived energy quantities: + | Kinetic energy : 852310.48942103 Ha 23192548.44101876 eV + | Electrostatic energy : -1657891.18908356 Ha -45113514.60531504 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293822 Ha -2.25686375 eV + | Sum of eigenvalues per atom : -26229.47683642 eV + | Total energy (T->0) per atom : -45073.67918357 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919308 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.326 s + | Time get_set_full_local_matrix_scalapack: 1.815381 s + Time summed over all CPUs for getting density from density matrix: real work 18217.279 s, elapsed 20016.555 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2370E-03 + | Change of sum of eigenvalues : 0.5684E+00 eV + | Change of total energy : 0.8173E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 46 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.959 s 119.921 s + | Charge density update : 43.806 s 43.809 s + | Density mixing & preconditioning : 8.005 s 7.958 s + | Hartree multipole update : 0.092 s 0.093 s + | Hartree multipole summation : 8.636 s 8.636 s + | Integration : 25.053 s 25.055 s + | Solution of K.-S. eqns. : 34.312 s 34.318 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 47 + + Date : 20240615, Time : 032508.987 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000027489 + | Charge integration error : 0.0000027489 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.206464E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148724E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.206860E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144446 eV/Angstrom + | Dipole correction potential jump : -0.15454680 eV + Time summed over all CPUs for potential: real work 4134.264 s, elapsed 4367.338 s + | RMS charge density error from multipole expansion : 0.426161E-01 + | Average real-space part of the electrostatic potential : -0.24842193 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.307 s, elapsed 12780.810 s + | Time get_set_full_local_matrix_scalapack: 1.941396 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.973 s + Finished solving standard eigenproblem + | Time : 21.661 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97595761 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00081784 eV (relative to internal zero) + | Occupation number: 1.99956152 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97219431 eV (relative to internal zero) + | Occupation number: 0.59457975 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862353 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862595 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17601848 Ha -13298344.45177903 eV + | XC energy correction : -34227.92321392 Ha -931389.17921045 eV + | XC potential correction : 44477.84819540 Ha 1210303.82897772 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10119983 Ha 25880.78044699 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482165 eV + | --------------------------- + | Total energy : -839808.62279343 Ha -22852355.34124744 eV + | Total energy, T -> 0 : -839808.62297062 Ha -22852355.34606909 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314781 Ha -22852355.35089073 eV + + Derived energy quantities: + | Kinetic energy : 852310.49557526 Ha 23192548.60848396 eV + | Electrostatic energy : -1657891.19515477 Ha -45113514.77052096 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293789 Ha -2.25685480 eV + | Sum of eigenvalues per atom : -26229.47623625 eV + | Total energy (T->0) per atom : -45073.67918357 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919308 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.815464 s + Time summed over all CPUs for getting density from density matrix: real work 18215.559 s, elapsed 20005.778 s + Integration grid: deviation in total charge ( - N_e) = 3.728928E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1520E-03 + | Change of sum of eigenvalues : 0.3043E+00 eV + | Change of total energy : 0.1793E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 47 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.042 s 120.006 s + | Charge density update : 43.784 s 43.786 s + | Density mixing & preconditioning : 8.004 s 7.957 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.637 s 8.638 s + | Integration : 25.064 s 25.066 s + | Solution of K.-S. eqns. : 34.413 s 34.417 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 48 + + Date : 20240615, Time : 032709.040 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999907315 + | Charge integration error : -0.0000092685 + | Normalization factor for density and gradient : 1.0000000006 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.333004E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148724E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.331504E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144482 eV/Angstrom + | Dipole correction potential jump : -0.15458451 eV + Time summed over all CPUs for potential: real work 4134.639 s, elapsed 4366.258 s + | RMS charge density error from multipole expansion : 0.426161E-01 + | Average real-space part of the electrostatic potential : -0.24842156 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.891 s, elapsed 12778.893 s + | Time get_set_full_local_matrix_scalapack: 1.954927 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.995 s + Finished solving standard eigenproblem + | Time : 21.580 s + Finished back-transformation of eigenvectors + | Time : 3.113 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97593261 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00080621 eV (relative to internal zero) + | Occupation number: 1.99956463 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97217014 eV (relative to internal zero) + | Occupation number: 0.59466135 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863607 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863850 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.16094282 Ha -13298344.04154958 eV + | XC energy correction : -34227.92328416 Ha -931389.18112186 eV + | XC potential correction : 44477.84829427 Ha 1210303.83166797 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.08609557 Ha 25880.36943927 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482152 eV + | --------------------------- + | Total energy : -839808.62279341 Ha -22852355.34124689 eV + | Total energy, T -> 0 : -839808.62297060 Ha -22852355.34606841 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314778 Ha -22852355.35088993 eV + + Derived energy quantities: + | Kinetic energy : 852310.49686109 Ha 23192548.64347313 eV + | Electrostatic energy : -1657891.19637033 Ha -45113514.80359815 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293735 Ha -2.25684022 eV + | Sum of eigenvalues per atom : -26229.47542712 eV + | Total energy (T->0) per atom : -45073.67918357 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919308 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.328 s + | Time get_set_full_local_matrix_scalapack: 1.790773 s + Time summed over all CPUs for getting density from density matrix: real work 18216.865 s, elapsed 19988.307 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1310E-03 + | Change of sum of eigenvalues : 0.4102E+00 eV + | Change of total energy : 0.5575E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 48 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.966 s 119.931 s + | Charge density update : 43.727 s 43.730 s + | Density mixing & preconditioning : 8.005 s 7.961 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.638 s 8.638 s + | Integration : 25.061 s 25.062 s + | Solution of K.-S. eqns. : 34.394 s 34.398 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 49 + + Date : 20240615, Time : 032909.022 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000025731 + | Charge integration error : 0.0000025731 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.360455E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148727E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.362915E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144477 eV/Angstrom + | Dipole correction potential jump : -0.15457970 eV + Time summed over all CPUs for potential: real work 4135.069 s, elapsed 4367.370 s + | RMS charge density error from multipole expansion : 0.426160E-01 + | Average real-space part of the electrostatic potential : -0.24842130 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.582 s, elapsed 12779.970 s + | Time get_set_full_local_matrix_scalapack: 1.988406 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.982 s + Finished solving standard eigenproblem + | Time : 21.668 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97592741 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00079475 eV (relative to internal zero) + | Occupation number: 1.99956317 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97216566 eV (relative to internal zero) + | Occupation number: 0.59473186 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862908 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863149 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.15626298 Ha -13298343.91420458 eV + | XC energy correction : -34227.92349000 Ha -931389.18672293 eV + | XC potential correction : 44477.84856713 Ha 1210303.83909286 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.08134876 Ha 25880.24027192 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482145 eV + | --------------------------- + | Total energy : -839808.62279335 Ha -22852355.34124541 eV + | Total energy, T -> 0 : -839808.62297054 Ha -22852355.34606686 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314772 Ha -22852355.35088831 eV + + Derived energy quantities: + | Kinetic energy : 852310.50480448 Ha 23192548.85962391 eV + | Electrostatic energy : -1657891.20410784 Ha -45113515.01414639 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293698 Ha -2.25683003 eV + | Sum of eigenvalues per atom : -26229.47517595 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.378 s + | Time get_set_full_local_matrix_scalapack: 1.761372 s + Time summed over all CPUs for getting density from density matrix: real work 18215.685 s, elapsed 19996.116 s + Integration grid: deviation in total charge ( - N_e) = 3.965397E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1024E-03 + | Change of sum of eigenvalues : 0.1273E+00 eV + | Change of total energy : 0.1483E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 49 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.097 s 120.059 s + | Charge density update : 43.771 s 43.773 s + | Density mixing & preconditioning : 8.002 s 7.955 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.637 s 8.638 s + | Integration : 25.063 s 25.064 s + | Solution of K.-S. eqns. : 34.483 s 34.487 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 50 + + Date : 20240615, Time : 033109.132 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999969249 + | Charge integration error : -0.0000030751 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.387730E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148730E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.388206E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144430 eV/Angstrom + | Dipole correction potential jump : -0.15452897 eV + Time summed over all CPUs for potential: real work 4135.683 s, elapsed 4370.762 s + | RMS charge density error from multipole expansion : 0.426159E-01 + | Average real-space part of the electrostatic potential : -0.24842074 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.953 s, elapsed 12764.504 s + | Time get_set_full_local_matrix_scalapack: 1.975409 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.992 s + Finished solving standard eigenproblem + | Time : 21.540 s + Finished back-transformation of eigenvectors + | Time : 3.089 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97592803 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00079241 eV (relative to internal zero) + | Occupation number: 1.99956248 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97216252 eV (relative to internal zero) + | Occupation number: 0.59436379 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862989 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863227 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.15294021 Ha -13298343.82378729 eV + | XC energy correction : -34227.92374822 Ha -931389.19374956 eV + | XC potential correction : 44477.84891373 Ha 1210303.84852450 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.07793767 Ha 25880.14745128 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482166 eV + | --------------------------- + | Total energy : -839808.62279329 Ha -22852355.34124376 eV + | Total energy, T -> 0 : -839808.62297049 Ha -22852355.34606541 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314768 Ha -22852355.35088707 eV + + Derived energy quantities: + | Kinetic energy : 852310.51183967 Ha 23192549.05106105 eV + | Electrostatic energy : -1657891.21088474 Ha -45113515.19855525 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293610 Ha -2.25680620 eV + | Sum of eigenvalues per atom : -26229.47499761 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.329 s + | Time get_set_full_local_matrix_scalapack: 1.863942 s + Time summed over all CPUs for getting density from density matrix: real work 18217.810 s, elapsed 19996.914 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9114E-04 + | Change of sum of eigenvalues : 0.9042E-01 eV + | Change of total energy : 0.1647E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 50 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.991 s 119.953 s + | Charge density update : 43.824 s 43.826 s + | Density mixing & preconditioning : 8.003 s 7.955 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.644 s 8.644 s + | Integration : 25.033 s 25.034 s + | Solution of K.-S. eqns. : 34.346 s 34.349 s + | Total energy evaluation : 0.004 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 51 + + Date : 20240615, Time : 033309.138 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999957674 + | Charge integration error : -0.0000042326 + | Normalization factor for density and gradient : 1.0000000003 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.161118E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148731E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.161048E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144528 eV/Angstrom + | Dipole correction potential jump : -0.15463429 eV + Time summed over all CPUs for potential: real work 4134.638 s, elapsed 4367.689 s + | RMS charge density error from multipole expansion : 0.426159E-01 + | Average real-space part of the electrostatic potential : -0.24842066 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.262 s, elapsed 12777.239 s + | Time get_set_full_local_matrix_scalapack: 1.962973 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.013 s + Finished solving standard eigenproblem + | Time : 21.563 s + Finished back-transformation of eigenvectors + | Time : 3.083 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97592235 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00079317 eV (relative to internal zero) + | Occupation number: 1.99956398 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97216005 eV (relative to internal zero) + | Occupation number: 0.59467805 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863312 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863550 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.15119018 Ha -13298343.77616658 eV + | XC energy correction : -34227.92380323 Ha -931389.19524648 eV + | XC potential correction : 44477.84898717 Ha 1210303.85052273 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.07616923 Ha 25880.09932963 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482147 eV + | --------------------------- + | Total energy : -839808.62279328 Ha -22852355.34124338 eV + | Total energy, T -> 0 : -839808.62297046 Ha -22852355.34606485 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314765 Ha -22852355.35088633 eV + + Derived energy quantities: + | Kinetic energy : 852310.51494839 Ha 23192549.13565375 eV + | Electrostatic energy : -1657891.21393844 Ha -45113515.28165065 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293577 Ha -2.25679708 eV + | Sum of eigenvalues per atom : -26229.47490368 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.825910 s + Time summed over all CPUs for getting density from density matrix: real work 18224.256 s, elapsed 20042.245 s + Integration grid: deviation in total charge ( - N_e) = 3.838068E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1183E-03 + | Change of sum of eigenvalues : 0.4762E-01 eV + | Change of total energy : 0.3801E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 51 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.081 s 120.041 s + | Charge density update : 43.869 s 43.872 s + | Density mixing & preconditioning : 8.006 s 7.957 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.638 s 8.639 s + | Integration : 25.058 s 25.059 s + | Solution of K.-S. eqns. : 34.369 s 34.374 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 52 + + Date : 20240615, Time : 033509.227 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999926795 + | Charge integration error : -0.0000073205 + | Normalization factor for density and gradient : 1.0000000005 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.522943E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148734E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.522712E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144549 eV/Angstrom + | Dipole correction potential jump : -0.15465617 eV + Time summed over all CPUs for potential: real work 4134.497 s, elapsed 4367.867 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842035 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.492 s, elapsed 12768.735 s + | Time get_set_full_local_matrix_scalapack: 1.979838 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.997 s + Finished solving standard eigenproblem + | Time : 21.579 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97592920 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00080580 eV (relative to internal zero) + | Occupation number: 1.99956532 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97216637 eV (relative to internal zero) + | Occupation number: 0.59462581 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863943 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02864186 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.15419599 Ha -13298343.85795877 eV + | XC energy correction : -34227.92389746 Ha -931389.19781041 eV + | XC potential correction : 44477.84911601 Ha 1210303.85402862 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.07914046 Ha 25880.18018088 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482150 eV + | --------------------------- + | Total energy : -839808.62279324 Ha -22852355.34124236 eV + | Total energy, T -> 0 : -839808.62297043 Ha -22852355.34606386 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314761 Ha -22852355.35088535 eV + + Derived energy quantities: + | Kinetic energy : 852310.51932799 Ha 23192549.25482874 eV + | Electrostatic energy : -1657891.21822378 Ha -45113515.39826068 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293487 Ha -2.25677256 eV + | Sum of eigenvalues per atom : -26229.47506501 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.860368 s + Time summed over all CPUs for getting density from density matrix: real work 18217.446 s, elapsed 20016.876 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.5784E-04 + | Change of sum of eigenvalues : -0.8179E-01 eV + | Change of total energy : 0.1020E-05 eV + + +------------------------------------------------------------ + End self-consistency iteration # 52 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.079 s 120.044 s + | Charge density update : 43.851 s 43.853 s + | Density mixing & preconditioning : 8.001 s 7.956 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.641 s 8.641 s + | Integration : 25.041 s 25.043 s + | Solution of K.-S. eqns. : 34.398 s 34.406 s + | Total energy evaluation : 0.009 s 0.007 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 53 + + Date : 20240615, Time : 033709.321 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000024176 + | Charge integration error : 0.0000024176 + | Normalization factor for density and gradient : 0.9999999998 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.554315E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.554281E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144564 eV/Angstrom + | Dipole correction potential jump : -0.15467251 eV + Time summed over all CPUs for potential: real work 4134.632 s, elapsed 4366.441 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842031 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.651 s, elapsed 12769.230 s + | Time get_set_full_local_matrix_scalapack: 1.972117 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.012 s + Finished solving standard eigenproblem + | Time : 21.669 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97594713 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00081296 eV (relative to internal zero) + | Occupation number: 1.99956282 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97218698 eV (relative to internal zero) + | Occupation number: 0.59488849 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862598 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862841 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.16464970 Ha -13298344.14241870 eV + | XC energy correction : -34227.92400533 Ha -931389.20074592 eV + | XC potential correction : 44477.84925751 Ha 1210303.85787924 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.08956057 Ha 25880.46372661 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017718 Ha -0.00482137 eV + | --------------------------- + | Total energy : -839808.62279321 Ha -22852355.34124145 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606282 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088420 eV + + Derived energy quantities: + | Kinetic energy : 852310.52592322 Ha 23192549.43429401 eV + | Electrostatic energy : -1657891.22471110 Ha -45113515.57478953 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293450 Ha -2.25676249 eV + | Sum of eigenvalues per atom : -26229.47562607 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.324 s + | Time get_set_full_local_matrix_scalapack: 1.859479 s + Time summed over all CPUs for getting density from density matrix: real work 18221.084 s, elapsed 20036.916 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4548E-04 + | Change of sum of eigenvalues : -0.2845E+00 eV + | Change of total energy : 0.9060E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 53 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.220 s 120.183 s + | Charge density update : 43.895 s 43.897 s + | Density mixing & preconditioning : 8.009 s 7.963 s + | Hartree multipole update : 0.089 s 0.090 s + | Hartree multipole summation : 8.636 s 8.636 s + | Integration : 25.042 s 25.043 s + | Solution of K.-S. eqns. : 34.496 s 34.501 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 54 + + Date : 20240615, Time : 033909.553 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999975664 + | Charge integration error : -0.0000024336 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.382460E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.382604E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144552 eV/Angstrom + | Dipole correction potential jump : -0.15465947 eV + Time summed over all CPUs for potential: real work 4134.917 s, elapsed 4367.604 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842025 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11881.440 s, elapsed 12766.079 s + | Time get_set_full_local_matrix_scalapack: 1.982936 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.965 s + Finished solving standard eigenproblem + | Time : 21.696 s + Finished back-transformation of eigenvectors + | Time : 3.119 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97594697 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00081802 eV (relative to internal zero) + | Occupation number: 1.99956404 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97218498 eV (relative to internal zero) + | Occupation number: 0.59470803 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863305 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863548 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.16390208 Ha -13298344.12207502 eV + | XC energy correction : -34227.92398270 Ha -931389.20013005 eV + | XC potential correction : 44477.84922934 Ha 1210303.85711257 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.08881850 Ha 25880.44353386 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482147 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124132 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606280 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314758 Ha -22852355.35088427 eV + + Derived energy quantities: + | Kinetic energy : 852310.52484330 Ha 23192549.40490789 eV + | Electrostatic energy : -1657891.22365380 Ha -45113515.54601917 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293433 Ha -2.25675783 eV + | Sum of eigenvalues per atom : -26229.47558595 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.339 s + | Time get_set_full_local_matrix_scalapack: 1.824637 s + Time summed over all CPUs for getting density from density matrix: real work 18219.712 s, elapsed 20020.238 s + Integration grid: deviation in total charge ( - N_e) = 3.637979E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2959E-04 + | Change of sum of eigenvalues : 0.2034E-01 eV + | Change of total energy : 0.1267E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 54 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.180 s 120.144 s + | Charge density update : 43.834 s 43.836 s + | Density mixing & preconditioning : 8.007 s 7.961 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.650 s 8.651 s + | Integration : 25.036 s 25.037 s + | Solution of K.-S. eqns. : 34.512 s 34.517 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 55 + + Date : 20240615, Time : 034109.746 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001381 + | Charge integration error : 0.0000001381 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.883649E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.885039E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144550 eV/Angstrom + | Dipole correction potential jump : -0.15465760 eV + Time summed over all CPUs for potential: real work 4134.876 s, elapsed 4368.591 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842023 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.759 s, elapsed 12776.963 s + | Time get_set_full_local_matrix_scalapack: 1.911097 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.994 s + Finished solving standard eigenproblem + | Time : 21.534 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596036 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00082539 eV (relative to internal zero) + | Occupation number: 1.99956264 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97219883 eV (relative to internal zero) + | Occupation number: 0.59475287 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862657 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02862898 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17159298 Ha -13298344.33135495 eV + | XC energy correction : -34227.92400939 Ha -931389.20085641 eV + | XC potential correction : 44477.84926478 Ha 1210303.85807692 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09650066 Ha 25880.65257603 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482149 eV + | --------------------------- + | Total energy : -839808.62279319 Ha -22852355.34124109 eV + | Total energy, T -> 0 : -839808.62297038 Ha -22852355.34606258 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088407 eV + + Derived energy quantities: + | Kinetic energy : 852310.52664443 Ha 23192549.45391908 eV + | Electrostatic energy : -1657891.22542823 Ha -45113515.59430376 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293412 Ha -2.25675229 eV + | Sum of eigenvalues per atom : -26229.47599873 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.385 s + | Time get_set_full_local_matrix_scalapack: 1.743192 s + Time summed over all CPUs for getting density from density matrix: real work 18221.278 s, elapsed 20035.017 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2475E-04 + | Change of sum of eigenvalues : -0.2093E+00 eV + | Change of total energy : 0.2344E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 55 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.954 s 119.917 s + | Charge density update : 43.834 s 43.837 s + | Density mixing & preconditioning : 8.005 s 7.961 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.640 s 8.641 s + | Integration : 25.057 s 25.058 s + | Solution of K.-S. eqns. : 34.274 s 34.279 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 56 + + Date : 20240615, Time : 034309.710 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999972417 + | Charge integration error : -0.0000027583 + | Normalization factor for density and gradient : 1.0000000002 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.368482E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.368532E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144568 eV/Angstrom + | Dipole correction potential jump : -0.15467718 eV + Time summed over all CPUs for potential: real work 4135.059 s, elapsed 4367.591 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842022 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.575 s, elapsed 12787.637 s + | Time get_set_full_local_matrix_scalapack: 1.977638 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.022 s + Finished solving standard eigenproblem + | Time : 21.504 s + Finished back-transformation of eigenvectors + | Time : 3.094 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596134 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00082965 eV (relative to internal zero) + | Occupation number: 1.99956340 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97219980 eV (relative to internal zero) + | Occupation number: 0.59475150 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862986 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863226 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17249588 Ha -13298344.35592421 eV + | XC energy correction : -34227.92398263 Ha -931389.20012817 eV + | XC potential correction : 44477.84923061 Ha 1210303.85714721 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09741096 Ha 25880.67734668 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482151 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124117 eV + | Total energy, T -> 0 : -839808.62297038 Ha -22852355.34606268 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088418 eV + + Derived energy quantities: + | Kinetic energy : 852310.52572551 Ha 23192549.42891410 eV + | Electrostatic energy : -1657891.22453608 Ha -45113515.57002710 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293398 Ha -2.25674847 eV + | Sum of eigenvalues per atom : -26229.47604719 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.284 s + | Time get_set_full_local_matrix_scalapack: 1.862322 s + Time summed over all CPUs for getting density from density matrix: real work 18219.067 s, elapsed 20014.202 s + Integration grid: deviation in total charge ( - N_e) = 3.838068E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2126E-04 + | Change of sum of eigenvalues : -0.2457E-01 eV + | Change of total energy : -0.7920E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 56 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.021 s 119.986 s + | Charge density update : 43.810 s 43.812 s + | Density mixing & preconditioning : 8.006 s 7.964 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.638 s 8.638 s + | Integration : 25.078 s 25.079 s + | Solution of K.-S. eqns. : 34.348 s 34.352 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 57 + + Date : 20240615, Time : 034509.746 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000008595 + | Charge integration error : 0.0000008595 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.208032E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.208102E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144555 eV/Angstrom + | Dipole correction potential jump : -0.15466355 eV + Time summed over all CPUs for potential: real work 4135.110 s, elapsed 4364.819 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842023 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.422 s, elapsed 12775.938 s + | Time get_set_full_local_matrix_scalapack: 1.989220 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.979 s + Finished solving standard eigenproblem + | Time : 21.574 s + Finished back-transformation of eigenvectors + | Time : 3.090 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596425 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083086 eV (relative to internal zero) + | Occupation number: 1.99956300 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220247 eV (relative to internal zero) + | Occupation number: 0.59472967 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862839 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863079 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17403244 Ha -13298344.39773625 eV + | XC energy correction : -34227.92397502 Ha -931389.19992114 eV + | XC potential correction : 44477.84922063 Ha 1210303.85687546 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09894991 Ha 25880.71922348 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482152 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124113 eV + | Total energy, T -> 0 : -839808.62297038 Ha -22852355.34606265 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088418 eV + + Derived energy quantities: + | Kinetic energy : 852310.52568540 Ha 23192549.42782249 eV + | Electrostatic energy : -1657891.22450357 Ha -45113515.56914248 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293398 Ha -2.25674848 eV + | Sum of eigenvalues per atom : -26229.47612966 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.315 s + | Time get_set_full_local_matrix_scalapack: 1.870054 s + Time summed over all CPUs for getting density from density matrix: real work 18219.854 s, elapsed 19978.275 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1545E-04 + | Change of sum of eigenvalues : -0.4181E-01 eV + | Change of total energy : 0.3801E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 57 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.995 s 119.959 s + | Charge density update : 43.776 s 43.778 s + | Density mixing & preconditioning : 8.003 s 7.957 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.633 s 8.633 s + | Integration : 25.055 s 25.057 s + | Solution of K.-S. eqns. : 34.386 s 34.392 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 58 + + Date : 20240615, Time : 034709.750 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999997494 + | Charge integration error : -0.0000002506 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.355355E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148737E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.355542E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144560 eV/Angstrom + | Dipole correction potential jump : -0.15466849 eV + Time summed over all CPUs for potential: real work 4134.526 s, elapsed 4371.454 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842024 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.970 s, elapsed 12781.553 s + | Time get_set_full_local_matrix_scalapack: 1.966275 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.996 s + Finished solving standard eigenproblem + | Time : 21.555 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596496 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083230 eV (relative to internal zero) + | Occupation number: 1.99956317 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220342 eV (relative to internal zero) + | Occupation number: 0.59475285 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862888 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863129 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17469357 Ha -13298344.41572642 eV + | XC energy correction : -34227.92395920 Ha -931389.19949064 eV + | XC potential correction : 44477.84920021 Ha 1210303.85631986 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09961563 Ha 25880.73733870 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482151 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124117 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606268 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088420 eV + + Derived energy quantities: + | Kinetic energy : 852310.52538093 Ha 23192549.41953762 eV + | Electrostatic energy : -1657891.22421493 Ha -45113515.56128816 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293395 Ha -2.25674760 eV + | Sum of eigenvalues per atom : -26229.47616514 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.303 s + | Time get_set_full_local_matrix_scalapack: 1.860149 s + Time summed over all CPUs for getting density from density matrix: real work 18223.912 s, elapsed 20021.752 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1240E-04 + | Change of sum of eigenvalues : -0.1799E-01 eV + | Change of total energy : -0.4118E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 58 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.095 s 120.063 s + | Charge density update : 43.840 s 43.842 s + | Density mixing & preconditioning : 8.002 s 7.962 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.656 s 8.656 s + | Integration : 25.066 s 25.067 s + | Solution of K.-S. eqns. : 34.381 s 34.385 s + | Total energy evaluation : 0.004 s 0.012 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 59 + + Date : 20240615, Time : 034909.863 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000002679 + | Charge integration error : 0.0000002679 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.153823E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.154040E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144550 eV/Angstrom + | Dipole correction potential jump : -0.15465722 eV + Time summed over all CPUs for potential: real work 4135.039 s, elapsed 4364.822 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842025 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.769 s, elapsed 12778.550 s + | Time get_set_full_local_matrix_scalapack: 1.980620 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.004 s + Finished solving standard eigenproblem + | Time : 21.788 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596575 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083316 eV (relative to internal zero) + | Occupation number: 1.99956319 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220390 eV (relative to internal zero) + | Occupation number: 0.59472187 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862926 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863167 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17508302 Ha -13298344.42632393 eV + | XC energy correction : -34227.92394038 Ha -931389.19897848 eV + | XC potential correction : 44477.84917576 Ha 1210303.85565472 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10001070 Ha 25880.74808905 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482153 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124132 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606284 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314758 Ha -22852355.35088437 eV + + Derived energy quantities: + | Kinetic energy : 852310.52483288 Ha 23192549.40462424 eV + | Electrostatic energy : -1657891.22368570 Ha -45113515.54688707 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293396 Ha -2.25674774 eV + | Sum of eigenvalues per atom : -26229.47618604 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.323 s + | Time get_set_full_local_matrix_scalapack: 1.845405 s + Time summed over all CPUs for getting density from density matrix: real work 18228.056 s, elapsed 20011.972 s + Integration grid: deviation in total charge ( - N_e) = 3.565219E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1091E-04 + | Change of sum of eigenvalues : -0.1060E-01 eV + | Change of total energy : -0.1426E-06 eV + + +------------------------------------------------------------ + End self-consistency iteration # 59 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.279 s 120.245 s + | Charge density update : 43.827 s 43.829 s + | Density mixing & preconditioning : 8.006 s 7.960 s + | Hartree multipole update : 0.090 s 0.089 s + | Hartree multipole summation : 8.634 s 8.635 s + | Integration : 25.060 s 25.061 s + | Solution of K.-S. eqns. : 34.611 s 34.617 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 60 + + Date : 20240615, Time : 035110.158 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999995240 + | Charge integration error : -0.0000004760 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.372565E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.372305E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144555 eV/Angstrom + | Dipole correction potential jump : -0.15466344 eV + Time summed over all CPUs for potential: real work 4134.732 s, elapsed 4365.745 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842025 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.088 s, elapsed 12771.392 s + | Time get_set_full_local_matrix_scalapack: 1.942022 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.947 s + Finished solving standard eigenproblem + | Time : 21.520 s + Finished back-transformation of eigenvectors + | Time : 3.114 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596486 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083336 eV (relative to internal zero) + | Occupation number: 1.99956344 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220330 eV (relative to internal zero) + | Occupation number: 0.59475024 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02863006 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863247 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17477915 Ha -13298344.41805519 eV + | XC energy correction : -34227.92392808 Ha -931389.19864361 eV + | XC potential correction : 44477.84916009 Ha 1210303.85522818 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09971020 Ha 25880.73991203 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482151 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124128 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606278 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314758 Ha -22852355.35088429 eV + + Derived energy quantities: + | Kinetic energy : 852310.52448270 Ha 23192549.39509545 eV + | Electrostatic energy : -1657891.22334783 Ha -45113515.53769312 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293393 Ha -2.25674711 eV + | Sum of eigenvalues per atom : -26229.47616973 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.816422 s + Time summed over all CPUs for getting density from density matrix: real work 18223.321 s, elapsed 19992.388 s + Integration grid: deviation in total charge ( - N_e) = 3.674359E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9816E-05 + | Change of sum of eigenvalues : 0.8269E-02 eV + | Change of total energy : 0.3801E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 60 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 119.881 s 119.846 s + | Charge density update : 43.776 s 43.778 s + | Density mixing & preconditioning : 8.011 s 7.964 s + | Hartree multipole update : 0.092 s 0.092 s + | Hartree multipole summation : 8.634 s 8.635 s + | Integration : 25.046 s 25.047 s + | Solution of K.-S. eqns. : 34.272 s 34.277 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 61 + + Date : 20240615, Time : 035310.052 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000008247 + | Charge integration error : 0.0000008247 + | Normalization factor for density and gradient : 0.9999999999 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.996934E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.100029E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144541 eV/Angstrom + | Dipole correction potential jump : -0.15464767 eV + Time summed over all CPUs for potential: real work 4135.210 s, elapsed 4366.106 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842023 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.879 s, elapsed 12778.350 s + | Time get_set_full_local_matrix_scalapack: 1.983694 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.003 s + Finished solving standard eigenproblem + | Time : 21.548 s + Finished back-transformation of eigenvectors + | Time : 3.086 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596631 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083310 eV (relative to internal zero) + | Occupation number: 1.99956304 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220455 eV (relative to internal zero) + | Occupation number: 0.59473050 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862855 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863096 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17533205 Ha -13298344.43310029 eV + | XC energy correction : -34227.92393758 Ha -931389.19890230 eV + | XC potential correction : 44477.84917340 Ha 1210303.85559036 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10025929 Ha 25880.75485371 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482152 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124120 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088424 eV + + Derived energy quantities: + | Kinetic energy : 852310.52476346 Ha 23192549.40273531 eV + | Electrostatic energy : -1657891.22361908 Ha -45113515.54507421 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293390 Ha -2.25674614 eV + | Sum of eigenvalues per atom : -26229.47619941 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.378 s + | Time get_set_full_local_matrix_scalapack: 1.787019 s + Time summed over all CPUs for getting density from density matrix: real work 18224.094 s, elapsed 20004.696 s + Integration grid: deviation in total charge ( - N_e) = 3.801688E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9551E-05 + | Change of sum of eigenvalues : -0.1505E-01 eV + | Change of total energy : 0.7286E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 61 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.038 s 120.002 s + | Charge density update : 43.811 s 43.813 s + | Density mixing & preconditioning : 8.024 s 7.979 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.635 s 8.635 s + | Integration : 25.060 s 25.061 s + | Solution of K.-S. eqns. : 34.369 s 34.373 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 62 + + Date : 20240615, Time : 035510.100 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999993595 + | Charge integration error : -0.0000006405 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.247207E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.186082E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144546 eV/Angstrom + | Dipole correction potential jump : -0.15465382 eV + Time summed over all CPUs for potential: real work 4136.043 s, elapsed 4439.105 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842020 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11882.806 s, elapsed 12772.395 s + | Time get_set_full_local_matrix_scalapack: 1.961223 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.987 s + Finished solving standard eigenproblem + | Time : 21.535 s + Finished back-transformation of eigenvectors + | Time : 3.097 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596524 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083310 eV (relative to internal zero) + | Occupation number: 1.99956329 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220364 eV (relative to internal zero) + | Occupation number: 0.59474676 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862946 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863187 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17481764 Ha -13298344.41910262 eV + | XC energy correction : -34227.92393906 Ha -931389.19894251 eV + | XC potential correction : 44477.84917626 Ha 1210303.85566824 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09974350 Ha 25880.74081834 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482151 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124123 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606274 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088424 eV + + Derived energy quantities: + | Kinetic energy : 852310.52465932 Ha 23192549.39990157 eV + | Electrostatic energy : -1657891.22351346 Ha -45113515.54220028 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293384 Ha -2.25674454 eV + | Sum of eigenvalues per atom : -26229.47617180 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.340 s + | Time get_set_full_local_matrix_scalapack: 1.847500 s + Time summed over all CPUs for getting density from density matrix: real work 18224.185 s, elapsed 19997.355 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.9270E-05 + | Change of sum of eigenvalues : 0.1400E-01 eV + | Change of total energy : -0.2534E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 62 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.121 s 120.087 s + | Charge density update : 43.816 s 43.819 s + | Density mixing & preconditioning : 8.004 s 7.962 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.777 s 8.778 s + | Integration : 25.048 s 25.049 s + | Solution of K.-S. eqns. : 34.333 s 34.337 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 63 + + Date : 20240615, Time : 035710.237 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999301 + | Charge integration error : -0.0000000699 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.345703E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.345548E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144539 eV/Angstrom + | Dipole correction potential jump : -0.15464606 eV + Time summed over all CPUs for potential: real work 4135.337 s, elapsed 4370.516 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842019 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.401 s, elapsed 12768.729 s + | Time get_set_full_local_matrix_scalapack: 1.949060 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.010 s + Finished solving standard eigenproblem + | Time : 21.569 s + Finished back-transformation of eigenvectors + | Time : 3.102 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596525 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083337 eV (relative to internal zero) + | Occupation number: 1.99956335 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220341 eV (relative to internal zero) + | Occupation number: 0.59472259 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862996 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863237 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17475728 Ha -13298344.41746007 eV + | XC energy correction : -34227.92393226 Ha -931389.19875760 eV + | XC potential correction : 44477.84916803 Ha 1210303.85544429 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09968458 Ha 25880.73921489 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482152 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124117 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606269 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088421 eV + + Derived energy quantities: + | Kinetic energy : 852310.52428042 Ha 23192549.38959105 eV + | Electrostatic energy : -1657891.22314135 Ha -45113515.53207461 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293382 Ha -2.25674396 eV + | Sum of eigenvalues per atom : -26229.47616856 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.320 s + | Time get_set_full_local_matrix_scalapack: 1.833315 s + Time summed over all CPUs for getting density from density matrix: real work 18225.740 s, elapsed 20024.883 s + Integration grid: deviation in total charge ( - N_e) = 3.692548E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4965E-05 + | Change of sum of eigenvalues : 0.1643E-02 eV + | Change of total energy : 0.6336E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 63 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.041 s 120.005 s + | Charge density update : 43.838 s 43.841 s + | Density mixing & preconditioning : 7.999 s 7.953 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.643 s 8.644 s + | Integration : 25.041 s 25.043 s + | Solution of K.-S. eqns. : 34.377 s 34.383 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 64 + + Date : 20240615, Time : 035910.291 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000001159 + | Charge integration error : 0.0000001159 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = -0.235277E-13 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = -0.245116E-13 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144539 eV/Angstrom + | Dipole correction potential jump : -0.15464608 eV + Time summed over all CPUs for potential: real work 4135.345 s, elapsed 4366.205 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842019 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.055 s, elapsed 12769.558 s + | Time get_set_full_local_matrix_scalapack: 1.972794 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 7.005 s + Finished solving standard eigenproblem + | Time : 21.575 s + Finished back-transformation of eigenvectors + | Time : 3.116 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596557 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083350 eV (relative to internal zero) + | Occupation number: 1.99956331 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220383 eV (relative to internal zero) + | Occupation number: 0.59473293 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862967 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863208 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17499564 Ha -13298344.42394627 eV + | XC energy correction : -34227.92392990 Ha -931389.19869322 eV + | XC potential correction : 44477.84916507 Ha 1210303.85536383 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.09992353 Ha 25880.74571720 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482151 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124113 eV + | Total energy, T -> 0 : -839808.62297038 Ha -22852355.34606265 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088416 eV + + Derived energy quantities: + | Kinetic energy : 852310.52429723 Ha 23192549.39004860 eV + | Electrostatic energy : -1657891.22316053 Ha -45113515.53259652 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293381 Ha -2.25674381 eV + | Sum of eigenvalues per atom : -26229.47618135 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.834605 s + Time summed over all CPUs for getting density from density matrix: real work 18226.568 s, elapsed 20039.195 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.4126E-05 + | Change of sum of eigenvalues : -0.6486E-02 eV + | Change of total energy : 0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 64 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.107 s 120.071 s + | Charge density update : 43.870 s 43.873 s + | Density mixing & preconditioning : 8.001 s 7.956 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.636 s 8.636 s + | Integration : 25.042 s 25.044 s + | Solution of K.-S. eqns. : 34.418 s 34.421 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 65 + + Date : 20240615, Time : 040110.413 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000567 + | Charge integration error : 0.0000000567 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.188710E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.188181E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144539 eV/Angstrom + | Dipole correction potential jump : -0.15464618 eV + Time summed over all CPUs for potential: real work 4134.771 s, elapsed 4366.370 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842019 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11884.764 s, elapsed 12780.474 s + | Time get_set_full_local_matrix_scalapack: 1.942607 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.985 s + Finished solving standard eigenproblem + | Time : 21.686 s + Finished back-transformation of eigenvectors + | Time : 3.091 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596574 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083360 eV (relative to internal zero) + | Occupation number: 1.99956329 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220407 eV (relative to internal zero) + | Occupation number: 0.59473998 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862953 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863194 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17514687 Ha -13298344.42806143 eV + | XC energy correction : -34227.92392829 Ha -931389.19864952 eV + | XC potential correction : 44477.84916314 Ha 1210303.85531110 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10007510 Ha 25880.74984148 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482151 eV + | --------------------------- + | Total energy : -839808.62279319 Ha -22852355.34124105 eV + | Total energy, T -> 0 : -839808.62297038 Ha -22852355.34606255 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088406 eV + + Derived energy quantities: + | Kinetic energy : 852310.52433817 Ha 23192549.39116250 eV + | Electrostatic energy : -1657891.22320307 Ha -45113515.53375403 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293380 Ha -2.25674360 eV + | Sum of eigenvalues per atom : -26229.47618947 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.322 s + | Time get_set_full_local_matrix_scalapack: 1.859467 s + Time summed over all CPUs for getting density from density matrix: real work 18228.083 s, elapsed 20023.285 s + Integration grid: deviation in total charge ( - N_e) = 3.710738E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.3016E-05 + | Change of sum of eigenvalues : -0.4115E-02 eV + | Change of total energy : 0.8870E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 65 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.160 s 120.124 s + | Charge density update : 43.863 s 43.866 s + | Density mixing & preconditioning : 8.001 s 7.954 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 8.639 s 8.639 s + | Integration : 25.064 s 25.065 s + | Solution of K.-S. eqns. : 34.452 s 34.458 s + | Total energy evaluation : 0.004 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 66 + + Date : 20240615, Time : 040310.588 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000566 + | Charge integration error : 0.0000000566 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.900991E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.897670E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144540 eV/Angstrom + | Dipole correction potential jump : -0.15464716 eV + Time summed over all CPUs for potential: real work 4134.488 s, elapsed 4369.080 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842020 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.618 s, elapsed 12776.229 s + | Time get_set_full_local_matrix_scalapack: 1.936620 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.999 s + Finished solving standard eigenproblem + | Time : 21.611 s + Finished back-transformation of eigenvectors + | Time : 3.115 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596577 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083366 eV (relative to internal zero) + | Occupation number: 1.99956330 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220416 eV (relative to internal zero) + | Occupation number: 0.59474527 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862950 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863191 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17522378 Ha -13298344.43015413 eV + | XC energy correction : -34227.92392592 Ha -931389.19858494 eV + | XC potential correction : 44477.84916009 Ha 1210303.85522826 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10015267 Ha 25880.75195241 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482150 eV + | --------------------------- + | Total energy : -839808.62279319 Ha -22852355.34124108 eV + | Total energy, T -> 0 : -839808.62297038 Ha -22852355.34606258 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088409 eV + + Derived energy quantities: + | Kinetic energy : 852310.52435480 Ha 23192549.39161509 eV + | Electrostatic energy : -1657891.22322208 Ha -45113515.53427123 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293380 Ha -2.25674356 eV + | Sum of eigenvalues per atom : -26229.47619360 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.321 s + | Time get_set_full_local_matrix_scalapack: 1.927025 s + Time summed over all CPUs for getting density from density matrix: real work 18227.240 s, elapsed 19995.320 s + Integration grid: deviation in total charge ( - N_e) = 3.892637E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.2150E-05 + | Change of sum of eigenvalues : -0.2093E-02 eV + | Change of total energy : -0.3168E-07 eV + + +------------------------------------------------------------ + End self-consistency iteration # 66 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.149 s 120.116 s + | Charge density update : 43.889 s 43.891 s + | Density mixing & preconditioning : 8.015 s 7.969 s + | Hartree multipole update : 0.089 s 0.089 s + | Hartree multipole summation : 8.641 s 8.641 s + | Integration : 25.056 s 25.057 s + | Solution of K.-S. eqns. : 34.408 s 34.413 s + | Total energy evaluation : 0.005 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 67 + + Date : 20240615, Time : 040510.756 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000556 + | Charge integration error : 0.0000000556 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.232950E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.232717E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144539 eV/Angstrom + | Dipole correction potential jump : -0.15464624 eV + Time summed over all CPUs for potential: real work 4135.364 s, elapsed 4367.832 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842020 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.186 s, elapsed 12775.785 s + | Time get_set_full_local_matrix_scalapack: 1.972614 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.987 s + Finished solving standard eigenproblem + | Time : 21.532 s + Finished back-transformation of eigenvectors + | Time : 3.100 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596580 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083361 eV (relative to internal zero) + | Occupation number: 1.99956328 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220416 eV (relative to internal zero) + | Occupation number: 0.59474193 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862946 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863187 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17524089 Ha -13298344.43061961 eV + | XC energy correction : -34227.92392506 Ha -931389.19856149 eV + | XC potential correction : 44477.84915903 Ha 1210303.85519924 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10016998 Ha 25880.75242327 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482151 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124127 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606278 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314758 Ha -22852355.35088428 eV + + Derived energy quantities: + | Kinetic energy : 852310.52433126 Ha 23192549.39097441 eV + | Electrostatic energy : -1657891.22319940 Ha -45113515.53365418 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293380 Ha -2.25674359 eV + | Sum of eigenvalues per atom : -26229.47619452 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Preliminary charge convergence reached. Turning off preconditioner. + + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.397 s + | Time get_set_full_local_matrix_scalapack: 1.781416 s + Time summed over all CPUs for getting density from density matrix: real work 18225.722 s, elapsed 20028.268 s + Integration grid: deviation in total charge ( - N_e) = 3.747118E-10 + + Self-consistency convergence accuracy: + | Change of charge density : 0.1923E-05 + | Change of sum of eigenvalues : -0.4655E-03 eV + | Change of total energy : -0.1901E-06 eV + + Electronic self-consistency reached - switching on the force computation. + + +------------------------------------------------------------ + End self-consistency iteration # 67 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 120.121 s 120.098 s + | Charge density & force component update : 43.876 s 43.879 s + | Density mixing : 8.018 s 7.976 s + | Hartree multipole update : 0.095 s 0.095 s + | Hartree multipole summation : 8.652 s 8.653 s + | Hartree pot. SCF incomplete forces : 18.115 s 18.115 s + | Integration : 25.071 s 25.072 s + | Solution of K.-S. eqns. : 34.349 s 34.357 s + | Total energy evaluation : 0.008 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.475 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 68 + + Date : 20240615, Time : 040710.913 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14659.0000000057 + | Charge integration error : 0.0000000057 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.849815E-12 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.850196E-12 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144536 eV/Angstrom + | Dipole correction potential jump : -0.15464301 eV + Time summed over all CPUs for potential: real work 12416.484 s, elapsed 13110.030 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842020 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11883.135 s, elapsed 12774.611 s + | Time get_set_full_local_matrix_scalapack: 1.968018 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.999 s + Finished solving standard eigenproblem + | Time : 21.654 s + Finished back-transformation of eigenvectors + | Time : 3.112 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596566 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083365 eV (relative to internal zero) + | Occupation number: 1.99956332 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220384 eV (relative to internal zero) + | Occupation number: 0.59472511 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862981 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863222 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17507534 Ha -13298344.42611494 eV + | XC energy correction : -34227.92392397 Ha -931389.19853197 eV + | XC potential correction : 44477.84915768 Ha 1210303.85516251 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10000470 Ha 25880.74792586 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482152 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124121 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606272 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314757 Ha -22852355.35088424 eV + + Derived energy quantities: + | Kinetic energy : 852310.52428578 Ha 23192549.38973686 eV + | Electrostatic energy : -1657891.22315500 Ha -45113515.53244609 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293380 Ha -2.25674360 eV + | Sum of eigenvalues per atom : -26229.47618563 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.337 s + | Time get_set_full_local_matrix_scalapack: 1.838535 s + Time summed over all CPUs for getting density from density matrix: real work 18218.494 s, elapsed 20020.511 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.250 s + | Time get_set_full_local_matrix_scalapack: 1.864053 s + Evaluating density matrix + Finished density matrix calculation + | Time : 81.329 s + | Time get_set_full_local_matrix_scalapack: 1.703733 s + Integration grid: deviation in total charge ( - N_e) = 3.892637E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.166808E-05 0.121020E+00 0.196064E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.282552E-09 -0.138406E-03 0.460034E-02 + Hartree pot. SCF incomplete : -0.125473E-05 0.377169E-05 0.718321E-05 + Pulay + GGA : 0.384072E-05 -0.118237E+00 -0.197140E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.918198E-06 0.264762E-02 -0.615472E-02 + atom # 2 + Hellmann-Feynman : 0.833246E-01 0.481160E-01 0.146117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462845E-03 -0.308188E-03 0.514239E-03 + Hartree pot. SCF incomplete : 0.144365E-05 0.924470E-06 -0.491221E-05 + Pulay + GGA : -0.795902E-01 -0.459636E-01 -0.146691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.327298E-02 0.184508E-02 -0.569058E-01 + atom # 3 + Hellmann-Feynman : -0.216697E-04 0.155963E+00 -0.468477E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.740241E-09 0.368424E-04 -0.137334E-03 + Hartree pot. SCF incomplete : 0.781998E-06 0.176268E-06 0.858823E-06 + Pulay + GGA : 0.206502E-04 -0.155842E+00 0.466752E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.236805E-06 0.158660E-03 -0.309000E-03 + atom # 4 + Hellmann-Feynman : -0.164349E-04 -0.572381E-04 -0.176158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186910E-08 0.112826E-06 -0.153470E-02 + Hartree pot. SCF incomplete : -0.137030E-05 -0.793724E-06 0.233475E-05 + Pulay + GGA : 0.174691E-04 0.165158E-04 0.148514E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.334235E-06 -0.414031E-04 -0.291759E-01 + atom # 5 + Hellmann-Feynman : 0.791315E-01 0.455741E-01 -0.698745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314188E-05 0.310604E-05 -0.200106E-04 + Hartree pot. SCF incomplete : 0.101325E-06 0.109392E-06 -0.411932E-05 + Pulay + GGA : -0.763761E-01 -0.439975E-01 0.653258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.275859E-02 0.157974E-02 -0.455108E-01 + atom # 6 + Hellmann-Feynman : 0.131814E-05 0.862136E-03 0.533068E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201070E-07 0.118218E-04 0.116381E-03 + Hartree pot. SCF incomplete : -0.787451E-06 -0.100614E-05 -0.191546E-06 + Pulay + GGA : 0.561208E-06 -0.723114E-03 -0.533469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.107179E-05 0.149837E-03 -0.284936E-03 + atom # 7 + Hellmann-Feynman : -0.287738E-04 -0.138982E-03 0.561296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.557720E-08 0.352546E-06 0.238282E-03 + Hartree pot. SCF incomplete : 0.911353E-06 0.493297E-06 0.555704E-05 + Pulay + GGA : 0.277592E-04 0.142497E-03 -0.561511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.108786E-06 0.436133E-05 0.284186E-04 + atom # 8 + Hellmann-Feynman : 0.317085E-01 0.181668E-01 -0.527065E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105517E-04 0.614311E-05 -0.147220E-03 + Hartree pot. SCF incomplete : 0.379100E-05 0.223004E-05 -0.650556E-05 + Pulay + GGA : -0.316137E-01 -0.181065E-01 0.526394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.109103E-03 0.686913E-04 -0.824253E-03 + atom # 9 + Hellmann-Feynman : -0.216939E-04 0.200418E+00 0.662905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261986E-07 -0.980177E-05 0.350662E-03 + Hartree pot. SCF incomplete : 0.744542E-06 0.329079E-05 0.391466E-05 + Pulay + GGA : 0.206352E-04 -0.200360E+00 -0.664171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.287909E-06 0.515424E-04 -0.911421E-03 + atom # 10 + Hellmann-Feynman : -0.750716E-06 -0.587995E-04 -0.431306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.632342E-08 -0.172573E-06 -0.255012E-03 + Hartree pot. SCF incomplete : -0.125362E-05 -0.709990E-06 -0.789069E-06 + Pulay + GGA : 0.256879E-05 0.663786E-04 0.430308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.570783E-06 0.669647E-05 -0.125373E-02 + atom # 11 + Hellmann-Feynman : 0.386287E-01 0.222747E-01 0.148257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278159E-04 -0.171332E-04 -0.150242E-03 + Hartree pot. SCF incomplete : -0.426582E-08 -0.670723E-08 -0.108471E-05 + Pulay + GGA : -0.385383E-01 -0.222107E-01 -0.149065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.625597E-04 0.467960E-04 -0.959241E-03 + atom # 12 + Hellmann-Feynman : 0.419685E-03 -0.526757E+01 -0.523868E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104893E-05 0.123210E-01 0.167880E-01 + Hartree pot. SCF incomplete : -0.203800E-06 -0.121549E-05 0.312708E-05 + Pulay + GGA : -0.548682E-03 0.525308E+01 0.531158E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.128153E-03 -0.216546E-02 0.896900E-01 + atom # 13 + Hellmann-Feynman : -0.105079E-03 -0.417566E-03 0.598139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107231E-06 0.160817E-05 0.158743E-02 + Hartree pot. SCF incomplete : -0.362932E-06 -0.217238E-06 0.153924E-05 + Pulay + GGA : 0.105490E-03 0.376772E-03 -0.601742E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.596608E-07 -0.394029E-04 -0.201409E-02 + atom # 14 + Hellmann-Feynman : -0.803168E-01 -0.467530E-01 -0.247096E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919878E-03 -0.520767E-03 -0.132333E-01 + Hartree pot. SCF incomplete : 0.152365E-05 0.917843E-06 -0.977182E-06 + Pulay + GGA : 0.845703E-01 0.491490E-01 0.252705E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.333517E-02 0.187615E-02 0.428617E-01 + atom # 15 + Hellmann-Feynman : -0.100726E+00 0.113249E+00 0.197624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189780E-03 -0.234234E-03 0.489665E-02 + Hartree pot. SCF incomplete : -0.901808E-06 -0.547491E-06 0.727311E-05 + Pulay + GGA : 0.966064E-01 -0.108181E+00 -0.198552E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.393093E-02 0.483367E-02 -0.437267E-02 + atom # 16 + Hellmann-Feynman : -0.183365E-04 0.120113E+00 0.143908E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456537E-07 -0.721509E-03 -0.997865E-03 + Hartree pot. SCF incomplete : 0.136547E-05 -0.420037E-07 -0.216183E-05 + Pulay + GGA : 0.158900E-04 -0.113917E+00 -0.144519E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.103538E-05 0.547482E-02 -0.621231E-01 + atom # 17 + Hellmann-Feynman : -0.716304E-01 -0.194543E-01 -0.107327E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117772E-04 0.213893E-04 -0.985076E-04 + Hartree pot. SCF incomplete : -0.312972E-05 -0.110398E-06 -0.786218E-06 + Pulay + GGA : 0.715623E-01 0.194865E-01 0.107200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.593963E-04 0.534129E-04 -0.226571E-03 + atom # 18 + Hellmann-Feynman : -0.652303E-01 0.504027E-01 -0.183553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361905E-05 0.202600E-04 -0.154976E-02 + Hartree pot. SCF incomplete : -0.492367E-06 0.184388E-05 0.141754E-06 + Pulay + GGA : 0.628294E-01 -0.478369E-01 0.151836E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.240495E-02 0.258791E-02 -0.332659E-01 + atom # 19 + Hellmann-Feynman : -0.119390E-04 0.104313E-01 -0.645288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137414E-07 0.213843E-04 -0.103331E-04 + Hartree pot. SCF incomplete : -0.132376E-07 0.122371E-05 -0.597955E-05 + Pulay + GGA : 0.105489E-04 -0.937682E-02 0.601536E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.141706E-05 0.107713E-02 -0.437685E-01 + atom # 20 + Hellmann-Feynman : -0.612201E-01 -0.622369E-01 0.496864E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.532662E-05 0.655122E-06 0.114158E-03 + Hartree pot. SCF incomplete : 0.152414E-05 -0.106742E-05 -0.944917E-06 + Pulay + GGA : 0.611277E-01 0.624264E-01 -0.496821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.854978E-04 0.189052E-03 0.156251E-03 + atom # 21 + Hellmann-Feynman : -0.331133E-01 0.143988E-01 0.498042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.750356E-05 -0.730751E-05 0.207271E-03 + Hartree pot. SCF incomplete : -0.129209E-05 -0.331316E-06 0.315697E-05 + Pulay + GGA : 0.330396E-01 -0.142771E-01 -0.498164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.825367E-04 0.114016E-03 0.886478E-04 + atom # 22 + Hellmann-Feynman : -0.827440E-05 -0.440548E-01 -0.505237E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.228364E-08 -0.861667E-05 -0.140114E-03 + Hartree pot. SCF incomplete : 0.341858E-05 -0.859221E-06 -0.395076E-05 + Pulay + GGA : 0.383997E-05 0.442601E-01 0.504663E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.101356E-05 0.195755E-03 -0.718622E-03 + atom # 23 + Hellmann-Feynman : 0.916252E-01 0.267727E-01 0.781177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.873340E-05 -0.249534E-04 0.349919E-03 + Hartree pot. SCF incomplete : -0.383351E-06 -0.153899E-06 0.335921E-05 + Pulay + GGA : -0.916028E-01 -0.266835E-01 -0.782299E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.307302E-04 0.640601E-04 -0.768731E-03 + atom # 24 + Hellmann-Feynman : 0.388116E-01 -0.431515E-01 -0.513151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229688E-04 -0.317113E-05 -0.244043E-03 + Hartree pot. SCF incomplete : -0.804900E-06 -0.391394E-06 0.675612E-06 + Pulay + GGA : -0.388256E-01 0.432797E-01 0.512486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.816759E-05 0.124693E-03 -0.907778E-03 + atom # 25 + Hellmann-Feynman : 0.172656E-04 -0.605116E-01 0.928450E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.894887E-08 -0.195477E-04 -0.164554E-03 + Hartree pot. SCF incomplete : -0.106282E-05 -0.437182E-06 -0.158089E-05 + Pulay + GGA : -0.148794E-04 0.606014E-01 -0.934592E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.131445E-05 0.697948E-04 -0.780412E-03 + atom # 26 + Hellmann-Feynman : 0.185600E+00 -0.366748E+00 -0.145609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190839E-02 -0.735296E-03 0.449548E-02 + Hartree pot. SCF incomplete : -0.836152E-06 0.191662E-05 -0.150154E-05 + Pulay + GGA : -0.190341E+00 0.374018E+00 0.146392E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.283325E-02 0.653650E-02 0.827867E-01 + atom # 27 + Hellmann-Feynman : -0.754647E-01 0.276800E+00 0.253151E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113124E-03 0.161746E-03 0.206123E-02 + Hartree pot. SCF incomplete : 0.569366E-06 -0.111428E-05 0.350522E-05 + Pulay + GGA : 0.751842E-01 -0.276800E+00 -0.258285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.166751E-03 0.160556E-03 -0.306904E-02 + atom # 28 + Hellmann-Feynman : 0.569845E-04 -0.912372E+00 -0.120357E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161196E-05 0.212750E-03 -0.465732E-02 + Hartree pot. SCF incomplete : -0.766877E-06 -0.125642E-05 -0.440779E-06 + Pulay + GGA : -0.307018E-04 0.913123E+00 0.126246E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.271278E-04 0.962713E-03 0.542387E-01 + atom # 29 + Hellmann-Feynman : -0.201145E-02 0.169275E-01 0.191217E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225968E-03 -0.405783E-04 0.534203E-02 + Hartree pot. SCF incomplete : 0.183310E-05 0.179311E-06 0.506918E-05 + Pulay + GGA : 0.156162E-02 -0.168523E-01 -0.192091E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.222028E-03 0.348213E-04 -0.339175E-02 + atom # 30 + Hellmann-Feynman : -0.251220E-01 0.132758E+00 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.415972E-04 -0.766225E-03 -0.201426E-02 + Hartree pot. SCF incomplete : -0.983152E-06 0.300726E-05 -0.625512E-05 + Pulay + GGA : 0.233118E-01 -0.127579E+00 -0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.176959E-02 0.441606E-02 -0.679433E-01 + atom # 31 + Hellmann-Feynman : 0.579579E-01 -0.203098E-01 -0.145507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824851E-05 0.543297E-05 -0.798444E-04 + Hartree pot. SCF incomplete : -0.897191E-06 -0.635617E-06 -0.121814E-05 + Pulay + GGA : -0.579698E-01 0.203131E-01 0.145382E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.447009E-05 0.813073E-05 -0.206613E-03 + atom # 32 + Hellmann-Feynman : -0.255849E-01 0.500723E-01 -0.206474E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265974E-04 0.132005E-04 -0.153374E-02 + Hartree pot. SCF incomplete : 0.430438E-07 -0.471224E-07 0.238972E-05 + Pulay + GGA : 0.242967E-01 -0.488379E-01 0.176126E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.131478E-02 0.124754E-02 -0.318794E-01 + atom # 33 + Hellmann-Feynman : -0.398576E-02 0.640183E-01 -0.667393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145747E-05 -0.703699E-06 0.203280E-05 + Hartree pot. SCF incomplete : 0.667486E-06 0.112861E-05 -0.571686E-05 + Pulay + GGA : 0.525245E-02 -0.627191E-01 0.625376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.126590E-02 0.129963E-02 -0.420204E-01 + atom # 34 + Hellmann-Feynman : 0.280994E-01 0.214821E-01 0.537001E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112083E-05 0.191678E-04 0.890433E-04 + Hartree pot. SCF incomplete : -0.108428E-05 -0.101945E-05 -0.127056E-05 + Pulay + GGA : -0.281808E-01 -0.213822E-01 -0.536615E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.836146E-04 0.118038E-03 0.474507E-03 + atom # 35 + Hellmann-Feynman : 0.143241E-01 -0.511575E-02 0.453043E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336579E-05 -0.156616E-04 0.173794E-03 + Hartree pot. SCF incomplete : 0.204900E-05 -0.161438E-06 0.262895E-05 + Pulay + GGA : -0.144535E-01 0.519212E-02 -0.453023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.130724E-03 0.605405E-04 0.195975E-03 + atom # 36 + Hellmann-Feynman : -0.502971E-01 0.326297E-01 -0.454141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357475E-05 -0.409263E-05 -0.120802E-03 + Hartree pot. SCF incomplete : -0.175978E-05 -0.569527E-06 -0.223755E-05 + Pulay + GGA : 0.502183E-01 -0.324470E-01 0.453764E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.841241E-04 0.178009E-03 -0.500255E-03 + atom # 37 + Hellmann-Feynman : 0.671499E-01 -0.102623E+00 0.592455E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110403E-04 -0.218683E-06 0.255905E-03 + Hartree pot. SCF incomplete : 0.176206E-06 -0.613831E-06 0.178791E-05 + Pulay + GGA : -0.669832E-01 0.102645E+00 -0.593099E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.177910E-03 0.211915E-04 -0.386131E-03 + atom # 38 + Hellmann-Feynman : -0.857254E-02 0.561027E-01 -0.490963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557210E-05 -0.108975E-04 -0.229825E-03 + Hartree pot. SCF incomplete : -0.224106E-06 -0.585692E-06 0.168122E-05 + Pulay + GGA : 0.845772E-02 -0.558956E-01 0.490987E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.109471E-03 0.195592E-03 -0.203467E-03 + atom # 39 + Hellmann-Feynman : -0.104494E+00 0.423287E-01 0.151904E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185863E-04 0.176630E-05 -0.128050E-03 + Hartree pot. SCF incomplete : -0.111305E-05 -0.301847E-06 -0.114877E-05 + Pulay + GGA : 0.104414E+00 -0.421361E-01 -0.152037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.992765E-04 0.194050E-03 -0.261707E-03 + atom # 40 + Hellmann-Feynman : 0.216667E-01 -0.104448E+00 -0.141890E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607401E-04 -0.225740E-04 0.634324E-02 + Hartree pot. SCF incomplete : 0.899092E-06 0.118347E-05 -0.458413E-05 + Pulay + GGA : -0.213795E-01 0.104187E+00 0.142713E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.227343E-03 -0.281685E-03 0.886046E-01 + atom # 41 + Hellmann-Feynman : 0.928213E-01 -0.182102E+00 0.266311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177724E-04 0.117359E-05 0.184048E-02 + Hartree pot. SCF incomplete : 0.106155E-05 -0.835363E-06 0.544044E-05 + Pulay + GGA : -0.927108E-01 0.181981E+00 -0.271062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.937379E-04 -0.120082E-03 -0.290594E-02 + atom # 42 + Hellmann-Feynman : 0.276888E-01 -0.973355E-01 -0.211073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945261E-03 0.858365E-03 -0.696958E-02 + Hartree pot. SCF incomplete : -0.229992E-05 0.165741E-05 -0.738742E-06 + Pulay + GGA : -0.286668E-01 0.962095E-01 0.217560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.350778E-04 -0.265955E-03 0.578932E-01 + atom # 43 + Hellmann-Feynman : 0.134621E-01 -0.996572E-02 0.191236E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940488E-04 0.187383E-03 0.534169E-02 + Hartree pot. SCF incomplete : 0.111531E-05 0.147860E-05 0.503540E-05 + Pulay + GGA : -0.136184E-01 0.953447E-02 -0.192108E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.611112E-04 -0.242392E-03 -0.337864E-02 + atom # 44 + Hellmann-Feynman : 0.420751E-01 0.244195E-01 0.142734E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199853E-03 -0.156203E-03 -0.302613E-02 + Hartree pot. SCF incomplete : 0.895389E-06 0.530204E-06 -0.981802E-05 + Pulay + GGA : -0.405505E-01 -0.235411E-01 -0.143409E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.132569E-02 0.722665E-03 -0.705611E-01 + atom # 45 + Hellmann-Feynman : 0.114116E-01 0.603274E-01 -0.145378E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839751E-05 0.573220E-05 -0.798694E-04 + Hartree pot. SCF incomplete : -0.119100E-05 -0.356222E-06 -0.120990E-05 + Pulay + GGA : -0.114197E-01 -0.603352E-01 0.145254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.952452E-06 -0.246157E-05 -0.205434E-03 + atom # 46 + Hellmann-Feynman : -0.310819E-01 -0.179189E-01 -0.192020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.827436E-06 -0.322418E-06 -0.151571E-02 + Hartree pot. SCF incomplete : 0.103521E-05 0.617705E-06 0.516516E-05 + Pulay + GGA : 0.288333E-01 0.165755E-01 0.164298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224845E-02 -0.134305E-02 -0.292328E-01 + atom # 47 + Hellmann-Feynman : 0.730976E-02 0.426637E-02 -0.757522E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.411081E-05 -0.115855E-05 0.172323E-04 + Hartree pot. SCF incomplete : 0.760152E-07 0.627142E-07 -0.675000E-05 + Pulay + GGA : -0.622981E-02 -0.364986E-02 0.713872E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.107591E-02 0.615410E-03 -0.436394E-01 + atom # 48 + Hellmann-Feynman : 0.325515E-01 0.136553E-01 0.537029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160245E-04 -0.102042E-04 0.892565E-04 + Hartree pot. SCF incomplete : -0.146832E-05 -0.504669E-06 -0.130063E-05 + Pulay + GGA : -0.325228E-01 -0.137577E-01 -0.536642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.432875E-04 -0.113121E-03 0.475311E-03 + atom # 49 + Hellmann-Feynman : -0.229980E-01 -0.131975E-01 0.462735E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.618629E-05 -0.310319E-05 0.206531E-03 + Hartree pot. SCF incomplete : 0.109283E-06 0.119558E-06 0.233082E-05 + Pulay + GGA : 0.228494E-01 0.131227E-01 -0.462611E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.154668E-03 -0.777603E-04 0.333082E-03 + atom # 50 + Hellmann-Feynman : 0.952759E-01 0.550544E-01 -0.467799E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.857522E-05 -0.478329E-05 -0.114674E-03 + Hartree pot. SCF incomplete : -0.795999E-06 -0.500519E-06 -0.342284E-05 + Pulay + GGA : -0.952470E-01 -0.550267E-01 0.467345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.195020E-04 0.224233E-04 -0.571579E-03 + atom # 51 + Hellmann-Feynman : -0.553709E-01 0.109392E+00 0.592590E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.569907E-05 0.914540E-05 0.255636E-03 + Hartree pot. SCF incomplete : -0.418537E-06 0.490890E-06 0.176755E-05 + Pulay + GGA : 0.554407E-01 -0.109228E+00 -0.593229E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : 0.751082E-04 0.173220E-03 -0.382557E-03 + atom # 52 + Hellmann-Feynman : 0.437001E-01 0.253601E-01 -0.465435E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186304E-04 0.986452E-05 -0.294380E-03 + Hartree pot. SCF incomplete : -0.498393E-07 -0.640561E-07 0.174308E-05 + Pulay + GGA : -0.437341E-01 -0.253572E-01 0.465749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.153452E-04 0.127341E-04 0.217985E-04 + atom # 53 + Hellmann-Feynman : 0.307914E-01 0.178395E-01 0.178767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369084E-05 0.916681E-06 -0.147724E-03 + Hartree pot. SCF incomplete : -0.173129E-05 -0.102263E-05 -0.688210E-06 + Pulay + GGA : -0.306851E-01 -0.177593E-01 -0.178599E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.108182E-03 0.801242E-04 0.198654E-04 + atom # 54 + Hellmann-Feynman : -0.795243E-01 0.708813E-01 -0.141888E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.799743E-04 0.158428E-04 0.632750E-02 + Hartree pot. SCF incomplete : 0.150796E-05 0.175918E-06 -0.452573E-05 + Pulay + GGA : 0.794232E-01 -0.704996E-01 0.142711E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.179534E-03 0.397648E-03 0.886174E-01 + atom # 55 + Hellmann-Feynman : 0.251651E-01 0.144155E-01 0.188169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352044E-04 -0.215533E-04 0.200835E-02 + Hartree pot. SCF incomplete : -0.115692E-06 -0.639076E-07 0.321352E-05 + Pulay + GGA : -0.248848E-01 -0.142274E-01 -0.193034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.244987E-03 0.166502E-03 -0.285330E-02 + atom # 56 + Hellmann-Feynman : -0.410806E-01 -0.239878E-01 -0.175061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538118E-03 0.320733E-03 -0.661685E-02 + Hartree pot. SCF incomplete : 0.859181E-06 0.459329E-06 0.167289E-05 + Pulay + GGA : 0.406244E-01 0.236650E-01 0.181558E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : 0.827743E-04 -0.158919E-05 0.583538E-01 + atom # 57 + Hellmann-Feynman : 0.474237E-01 -0.143627E+00 0.197626E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.915944E-04 0.252595E-03 0.489687E-02 + Hartree pot. SCF incomplete : -0.905324E-06 -0.505786E-06 0.726001E-05 + Pulay + GGA : -0.450980E-01 0.137525E+00 -0.198553E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.223317E-02 -0.584999E-02 -0.437401E-02 + atom # 58 + Hellmann-Feynman : 0.102545E+00 -0.877368E-01 0.143625E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607367E-03 0.357452E-03 -0.201418E-02 + Hartree pot. SCF incomplete : 0.212749E-05 -0.242141E-05 -0.614992E-05 + Pulay + GGA : -0.989606E-01 0.835792E-01 -0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.297915E-02 -0.380255E-02 -0.679461E-01 + atom # 59 + Hellmann-Feynman : -0.528605E-01 -0.523662E-01 -0.107277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239054E-04 0.931133E-06 -0.984110E-04 + Hartree pot. SCF incomplete : -0.167132E-05 -0.268732E-05 -0.685860E-06 + Pulay + GGA : 0.528515E-01 0.522908E-01 0.107154E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.132094E-04 -0.772269E-04 -0.221680E-03 + atom # 60 + Hellmann-Feynman : 0.302761E-01 -0.470846E-01 -0.206674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190329E-05 -0.294257E-04 -0.153360E-02 + Hartree pot. SCF incomplete : -0.403477E-07 0.239530E-07 0.244772E-05 + Pulay + GGA : -0.298260E-01 0.452925E-01 0.176321E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.448225E-03 -0.182149E-02 -0.318840E-01 + atom # 61 + Hellmann-Feynman : 0.533863E-01 -0.353000E-01 -0.667577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235266E-05 0.120257E-05 0.225764E-05 + Hartree pot. SCF incomplete : 0.131886E-05 -0.366920E-07 -0.565079E-05 + Pulay + GGA : -0.516203E-01 0.357365E-01 0.625552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.176490E-02 0.437571E-03 -0.420288E-01 + atom # 62 + Hellmann-Feynman : -0.847288E-01 -0.218835E-01 0.496889E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346405E-05 0.491056E-05 0.114930E-03 + Hartree pot. SCF incomplete : -0.222893E-06 0.189269E-05 -0.991954E-06 + Pulay + GGA : 0.848368E-01 0.217163E-01 -0.496844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.111250E-03 -0.160363E-03 0.158374E-03 + atom # 63 + Hellmann-Feynman : 0.256647E-02 0.151370E-01 0.453080E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153323E-04 0.569556E-05 0.173998E-03 + Hartree pot. SCF incomplete : 0.883817E-06 0.189668E-05 0.255984E-05 + Pulay + GGA : -0.257094E-02 -0.152788E-01 -0.453056E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.189168E-04 -0.134176E-03 0.201077E-03 + atom # 64 + Hellmann-Feynman : 0.317328E-02 -0.599136E-01 -0.454196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496762E-05 -0.107435E-05 -0.120501E-03 + Hartree pot. SCF incomplete : -0.153965E-05 -0.139718E-05 -0.227789E-05 + Pulay + GGA : -0.306783E-02 0.597653E-01 0.453814E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.989461E-04 -0.150754E-03 -0.504574E-03 + atom # 65 + Hellmann-Feynman : 0.689799E-01 0.659002E-01 0.781196E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201779E-04 0.243365E-04 0.347871E-03 + Hartree pot. SCF incomplete : -0.267535E-06 -0.216885E-06 0.330633E-05 + Pulay + GGA : -0.689365E-01 -0.659218E-01 -0.782286E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.229616E-04 0.250487E-05 -0.738592E-03 + atom # 66 + Hellmann-Feynman : 0.442305E-01 -0.354320E-01 -0.491003E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.605342E-05 0.107152E-04 -0.229072E-03 + Hartree pot. SCF incomplete : -0.656880E-06 0.133803E-06 0.164405E-05 + Pulay + GGA : -0.441226E-01 0.352417E-01 0.491032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.101180E-03 -0.179452E-03 -0.198232E-03 + atom # 67 + Hellmann-Feynman : -0.154725E-01 -0.111706E+00 0.151891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849868E-05 -0.165344E-04 -0.129126E-03 + Hartree pot. SCF incomplete : -0.853666E-06 -0.799393E-06 -0.116715E-05 + Pulay + GGA : 0.155699E-01 0.111551E+00 -0.152022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.880089E-04 -0.172157E-03 -0.261352E-03 + atom # 68 + Hellmann-Feynman : -0.225038E+00 0.343723E+00 -0.145601E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328883E-03 0.208059E-02 0.446929E-02 + Hartree pot. SCF incomplete : 0.123369E-05 -0.170505E-05 -0.149374E-05 + Pulay + GGA : 0.228928E+00 -0.351364E+00 0.146384E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.421968E-02 -0.556205E-02 0.828459E-01 + atom # 69 + Hellmann-Feynman : -0.111324E+00 0.171491E+00 0.266523E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518511E-05 -0.184509E-04 0.184009E-02 + Hartree pot. SCF incomplete : -0.175177E-06 0.135774E-05 0.544505E-05 + Pulay + GGA : 0.111238E+00 -0.171284E+00 -0.271292E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.907765E-04 0.190852E-03 -0.292311E-02 + atom # 70 + Hellmann-Feynman : -0.702529E-01 0.722146E-01 -0.211069E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119853E-02 0.417758E-03 -0.698231E-02 + Hartree pot. SCF incomplete : 0.272324E-06 -0.283853E-05 -0.744448E-06 + Pulay + GGA : 0.688120E-01 -0.725747E-01 0.217555E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.242148E-03 0.548285E-04 0.578767E-01 + atom # 71 + Hellmann-Feynman : 0.104754E+00 -0.602806E-01 0.196058E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103593E-03 0.409011E-04 0.460063E-02 + Hartree pot. SCF incomplete : 0.263150E-05 -0.294340E-05 0.712355E-05 + Pulay + GGA : -0.102342E+00 0.588914E-01 -0.197135E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.231158E-02 -0.135125E-02 -0.616082E-02 + atom # 72 + Hellmann-Feynman : 0.104020E+00 -0.600376E-01 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590194E-03 0.299782E-03 -0.998573E-03 + Hartree pot. SCF incomplete : 0.620597E-06 0.113873E-05 -0.202336E-05 + Pulay + GGA : -0.986578E-01 0.569305E-01 -0.144518E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.477221E-02 -0.280616E-02 -0.621278E-01 + atom # 73 + Hellmann-Feynman : 0.135062E+00 -0.780907E-01 -0.468581E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312907E-04 -0.171614E-04 -0.137349E-03 + Hartree pot. SCF incomplete : 0.535150E-06 0.568689E-06 0.879215E-06 + Pulay + GGA : -0.134960E+00 0.780312E-01 0.466867E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.134283E-03 -0.760496E-04 -0.307915E-03 + atom # 74 + Hellmann-Feynman : 0.111443E-01 -0.818890E-01 -0.183375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156752E-04 -0.130266E-04 -0.154961E-02 + Hartree pot. SCF incomplete : 0.134871E-05 -0.137726E-05 0.205925E-06 + Pulay + GGA : -0.100796E-01 0.784601E-01 0.151664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.108174E-02 -0.344323E-02 -0.332605E-01 + atom # 75 + Hellmann-Feynman : 0.888983E-02 -0.518583E-02 -0.645272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172703E-04 -0.867260E-05 -0.999927E-05 + Hartree pot. SCF incomplete : 0.111421E-05 -0.605947E-06 -0.587154E-05 + Pulay + GGA : -0.796846E-02 0.464687E-02 0.601522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.939746E-03 -0.548232E-03 -0.437659E-01 + atom # 76 + Hellmann-Feynman : 0.771869E-03 -0.386429E-03 0.533200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100810E-04 -0.555447E-05 0.116731E-03 + Hartree pot. SCF incomplete : -0.130199E-05 -0.174242E-06 -0.241770E-06 + Pulay + GGA : -0.658370E-03 0.331250E-03 -0.533603E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.122278E-03 -0.609078E-04 -0.286956E-03 + atom # 77 + Hellmann-Feynman : -0.400274E-02 -0.358458E-01 0.498008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100772E-04 -0.210297E-05 0.207662E-03 + Hartree pot. SCF incomplete : -0.100853E-05 -0.104453E-05 0.317845E-05 + Pulay + GGA : 0.406824E-02 0.357266E-01 -0.498128E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.544075E-04 -0.122337E-03 0.906147E-04 + atom # 78 + Hellmann-Feynman : -0.382908E-01 0.221681E-01 -0.505301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718071E-05 0.437292E-05 -0.139653E-03 + Hartree pot. SCF incomplete : 0.838339E-06 0.333393E-05 -0.393148E-05 + Pulay + GGA : 0.384617E-01 -0.222637E-01 0.504727E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.164596E-03 -0.879647E-04 -0.717060E-03 + atom # 79 + Hellmann-Feynman : 0.173850E+00 -0.100472E+00 0.662957E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873242E-05 0.848265E-05 0.352351E-03 + Hartree pot. SCF incomplete : 0.324823E-05 -0.998930E-06 0.392857E-05 + Pulay + GGA : -0.173822E+00 0.100418E+00 -0.664206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.224735E-04 -0.467694E-04 -0.892586E-03 + atom # 80 + Hellmann-Feynman : -0.178743E-01 0.552153E-01 -0.513232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922271E-05 0.220995E-04 -0.243007E-03 + Hartree pot. SCF incomplete : -0.760415E-06 -0.503787E-06 0.676213E-06 + Pulay + GGA : 0.179664E-01 -0.552837E-01 0.512573E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.100553E-03 -0.467898E-04 -0.901063E-03 + atom # 81 + Hellmann-Feynman : -0.525211E-01 0.304203E-01 0.927579E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168495E-04 0.100246E-04 -0.163159E-03 + Hartree pot. SCF incomplete : -0.908073E-06 -0.693574E-06 -0.154424E-05 + Pulay + GGA : 0.525803E-01 -0.304628E-01 -0.933685E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.414568E-04 -0.331308E-04 -0.775271E-03 + atom # 82 + Hellmann-Feynman : -0.456240E+01 0.263454E+01 -0.524062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106653E-01 -0.612874E-02 0.168006E-01 + Hartree pot. SCF incomplete : -0.117382E-05 0.467590E-06 0.313580E-05 + Pulay + GGA : 0.454990E+01 -0.262735E+01 0.531355E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.183674E-02 0.106258E-02 0.897380E-01 + atom # 83 + Hellmann-Feynman : 0.202567E+00 -0.203774E+00 0.253014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195417E-03 0.233916E-04 0.205590E-02 + Hartree pot. SCF incomplete : -0.647834E-06 0.108839E-05 0.351731E-05 + Pulay + GGA : -0.202740E+00 0.203530E+00 -0.258138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.212819E-04 -0.219015E-03 -0.306395E-02 + atom # 84 + Hellmann-Feynman : -0.789771E+00 0.455750E+00 -0.120339E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177480E-03 -0.785401E-04 -0.465975E-02 + Hartree pot. SCF incomplete : -0.151625E-05 -0.190795E-07 -0.432820E-06 + Pulay + GGA : 0.790424E+00 -0.456157E+00 0.126227E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.828069E-03 -0.485702E-03 0.542254E-01 + atom # 85 + Hellmann-Feynman : 0.147305E+00 0.851356E-01 0.194704E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312796E-03 -0.199335E-03 0.487082E-02 + Hartree pot. SCF incomplete : -0.107235E-05 -0.565143E-06 0.156381E-05 + Pulay + GGA : -0.140910E+00 -0.814429E-01 -0.195843E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.608160E-02 0.349282E-02 -0.652051E-02 + atom # 86 + Hellmann-Feynman : 0.150291E+00 -0.210179E-01 0.144425E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.708820E-03 -0.209647E-03 -0.123441E-02 + Hartree pot. SCF incomplete : 0.225423E-05 0.740900E-06 -0.567598E-05 + Pulay + GGA : -0.143377E+00 0.205620E-01 -0.145044E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.620699E-02 -0.664736E-03 -0.631666E-01 + atom # 87 + Hellmann-Feynman : -0.104611E-02 -0.536780E-03 -0.839769E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.277957E-04 0.167594E-04 -0.107106E-03 + Hartree pot. SCF incomplete : -0.797436E-05 -0.452007E-05 -0.337762E-05 + Pulay + GGA : 0.113394E-02 0.590055E-03 0.838743E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.107650E-03 0.655150E-04 -0.213069E-03 + atom # 88 + Hellmann-Feynman : 0.762834E-01 0.311532E-01 -0.183568E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192696E-04 -0.680369E-05 -0.154976E-02 + Hartree pot. SCF incomplete : 0.172627E-05 -0.124262E-05 0.355836E-05 + Pulay + GGA : -0.728258E-01 -0.304221E-01 0.151846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.347858E-02 0.723060E-03 -0.332680E-01 + atom # 89 + Hellmann-Feynman : 0.538212E-01 -0.117276E-01 -0.646505E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262039E-04 0.130044E-04 -0.497552E-05 + Hartree pot. SCF incomplete : 0.670818E-05 0.346738E-05 0.607254E-05 + Pulay + GGA : -0.521922E-01 0.109528E-01 0.605211E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.166189E-02 -0.758259E-03 -0.412937E-01 + atom # 90 + Hellmann-Feynman : -0.750188E-01 -0.433569E-01 0.515552E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.960924E-05 0.544448E-05 0.125429E-03 + Hartree pot. SCF incomplete : 0.424014E-05 0.245483E-05 -0.525625E-05 + Pulay + GGA : 0.750718E-01 0.433946E-01 -0.515530E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.668202E-04 0.456010E-04 0.142094E-03 + atom # 91 + Hellmann-Feynman : 0.289732E-01 0.213713E-01 0.498055E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258705E-05 0.105397E-04 0.207438E-03 + Hartree pot. SCF incomplete : -0.292492E-05 0.419669E-05 0.703658E-08 + Pulay + GGA : -0.288293E-01 -0.213639E-01 -0.498171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.138326E-03 0.221278E-04 0.912915E-04 + atom # 92 + Hellmann-Feynman : -0.161911E-01 -0.635770E-01 -0.486508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.799738E-05 0.115800E-04 -0.122643E-03 + Hartree pot. SCF incomplete : -0.356966E-05 -0.349769E-05 0.331639E-06 + Pulay + GGA : 0.163576E-01 0.635629E-01 0.486205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.154904E-03 -0.601590E-05 -0.425117E-03 + atom # 93 + Hellmann-Feynman : 0.526974E-01 0.302244E-01 0.801025E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.848563E-05 -0.654934E-05 0.262119E-03 + Hartree pot. SCF incomplete : -0.286332E-06 -0.172522E-06 0.290285E-05 + Pulay + GGA : -0.525426E-01 -0.301160E-01 -0.802241E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.146093E-03 0.101626E-03 -0.951133E-03 + atom # 94 + Hellmann-Feynman : -0.568331E-01 -0.121532E-01 -0.513174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136122E-04 -0.193244E-04 -0.243976E-03 + Hartree pot. SCF incomplete : -0.150248E-06 0.116007E-06 -0.176705E-05 + Pulay + GGA : 0.569422E-01 0.121191E-01 0.512508E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.954228E-04 -0.533447E-04 -0.911751E-03 + atom # 95 + Hellmann-Feynman : -0.441285E-02 -0.274728E-01 0.182416E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124094E-04 -0.115498E-05 -0.173522E-03 + Hartree pot. SCF incomplete : 0.203643E-06 0.680595E-06 -0.150519E-05 + Pulay + GGA : 0.450703E-02 0.274996E-01 -0.182705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.106794E-03 0.263219E-04 -0.463977E-03 + atom # 96 + Hellmann-Feynman : -0.991109E+00 -0.571326E+00 -0.137092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510639E-02 -0.289948E-02 0.586585E-02 + Hartree pot. SCF incomplete : -0.119406E-05 -0.653408E-06 0.128345E-05 + Pulay + GGA : 0.100634E+01 0.580023E+00 0.137816E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.101263E-01 0.579623E-02 0.783372E-01 + atom # 97 + Hellmann-Feynman : 0.277636E+00 -0.736093E-01 0.253257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822171E-04 -0.179236E-03 0.205101E-02 + Hartree pot. SCF incomplete : -0.149400E-05 0.436170E-07 0.317601E-05 + Pulay + GGA : -0.277508E+00 0.738464E-01 -0.258365E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.209509E-03 0.579463E-04 -0.305370E-02 + atom # 98 + Hellmann-Feynman : -0.246926E+00 -0.270686E-01 -0.198294E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.575073E-03 -0.181944E-02 -0.845529E-02 + Hartree pot. SCF incomplete : -0.761803E-06 -0.199904E-05 -0.997082E-06 + Pulay + GGA : 0.248090E+00 0.293706E-01 0.204772E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.588242E-03 0.480510E-03 0.563191E-01 + atom # 99 + Hellmann-Feynman : 0.100724E+00 0.113263E+00 0.197622E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189849E-03 -0.234258E-03 0.489661E-02 + Hartree pot. SCF incomplete : -0.110880E-05 0.220681E-06 0.435793E-05 + Pulay + GGA : -0.966014E-01 -0.108195E+00 -0.198550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.393172E-02 0.483351E-02 -0.437220E-02 + atom # 100 + Hellmann-Feynman : 0.570182E-01 0.140683E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500405E-03 -0.569651E-03 -0.123430E-02 + Hartree pot. SCF incomplete : 0.174314E-05 0.167035E-05 -0.579167E-05 + Pulay + GGA : -0.539512E-01 -0.134469E+00 -0.145040E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.256832E-02 0.564635E-02 -0.631803E-01 + atom # 101 + Hellmann-Feynman : 0.716380E-01 -0.194442E-01 -0.107313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117681E-04 0.213968E-04 -0.985094E-04 + Hartree pot. SCF incomplete : -0.234078E-05 -0.300346E-05 -0.265621E-05 + Pulay + GGA : -0.715640E-01 0.194796E-01 0.107186E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.599002E-04 0.537856E-04 -0.227865E-03 + atom # 102 + Hellmann-Feynman : 0.651758E-01 0.503908E-01 -0.183550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362064E-05 0.202601E-04 -0.154977E-02 + Hartree pot. SCF incomplete : -0.265636E-06 0.202754E-05 0.353353E-05 + Pulay + GGA : -0.627762E-01 -0.478259E-01 0.151830E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.240298E-02 0.258721E-02 -0.332660E-01 + atom # 103 + Hellmann-Feynman : 0.167828E-01 0.524928E-01 -0.646534E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232061E-04 0.181398E-04 -0.503463E-05 + Hartree pot. SCF incomplete : 0.638953E-05 0.407182E-05 0.613243E-05 + Pulay + GGA : -0.166302E-01 -0.507112E-01 0.605234E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.182242E-03 0.180380E-02 -0.412984E-01 + atom # 104 + Hellmann-Feynman : 0.612345E-01 -0.622393E-01 0.496875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532844E-05 0.692095E-06 0.114180E-03 + Hartree pot. SCF incomplete : 0.166598E-05 0.473605E-06 -0.363984E-05 + Pulay + GGA : -0.611467E-01 0.624257E-01 -0.496830E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.841423E-04 0.187570E-03 0.156488E-03 + atom # 105 + Hellmann-Feynman : 0.330887E-01 0.144255E-01 0.498046E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.747416E-05 -0.729601E-05 0.207282E-03 + Hartree pot. SCF incomplete : 0.215512E-05 -0.456905E-05 -0.438875E-08 + Pulay + GGA : -0.330156E-01 -0.142995E-01 -0.498164E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.827027E-04 0.114177E-03 0.888827E-04 + atom # 106 + Hellmann-Feynman : -0.632169E-01 0.176610E-01 -0.486305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594244E-05 -0.132392E-04 -0.122735E-03 + Hartree pot. SCF incomplete : -0.500371E-05 -0.193583E-05 0.392681E-06 + Pulay + GGA : 0.632819E-01 -0.175035E-01 0.486003E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.659806E-04 0.142298E-03 -0.424195E-03 + atom # 107 + Hellmann-Feynman : -0.916477E-01 0.267792E-01 0.781176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.875509E-05 -0.250177E-04 0.349997E-03 + Hartree pot. SCF incomplete : 0.866065E-06 -0.623721E-06 0.335577E-05 + Pulay + GGA : 0.916262E-01 -0.266880E-01 -0.782298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.293681E-04 0.655509E-04 -0.768533E-03 + atom # 108 + Hellmann-Feynman : -0.388265E-01 -0.431455E-01 -0.513131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229451E-04 -0.313633E-05 -0.244037E-03 + Hartree pot. SCF incomplete : 0.668753E-07 -0.213185E-06 -0.174041E-05 + Pulay + GGA : 0.388418E-01 0.432721E-01 0.512469E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.760247E-05 0.123262E-03 -0.907400E-03 + atom # 109 + Hellmann-Feynman : -0.260875E-01 0.987602E-02 0.182490E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751378E-05 0.898894E-05 -0.172831E-03 + Hartree pot. SCF incomplete : 0.690465E-06 -0.134056E-06 -0.153499E-05 + Pulay + GGA : 0.261356E-01 -0.978666E-02 -0.182775E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.563947E-04 0.982153E-04 -0.459519E-03 + atom # 110 + Hellmann-Feynman : -0.185557E+00 -0.367020E+00 -0.145611E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190774E-02 -0.738264E-03 0.449834E-02 + Hartree pot. SCF incomplete : 0.551435E-09 0.208422E-05 -0.110839E-05 + Pulay + GGA : 0.190207E+00 0.374408E+00 0.146393E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.274175E-02 0.665198E-02 0.826954E-01 + atom # 111 + Hellmann-Feynman : 0.754038E-01 0.276822E+00 0.253192E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113488E-03 0.161591E-03 0.206146E-02 + Hartree pot. SCF incomplete : -0.711847E-06 -0.129630E-05 0.320618E-05 + Pulay + GGA : -0.751188E-01 -0.276821E+00 -0.258323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.170757E-03 0.161091E-03 -0.306668E-02 + atom # 112 + Hellmann-Feynman : -0.146692E+00 -0.200614E+00 -0.198336E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187562E-02 0.422348E-03 -0.846224E-02 + Hartree pot. SCF incomplete : -0.211391E-05 0.393700E-06 -0.986442E-06 + Pulay + GGA : 0.149316E+00 0.200417E+00 0.204815E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.745979E-03 0.225697E-03 0.563319E-01 + atom # 113 + Hellmann-Feynman : -0.297452E-05 0.182998E+00 0.187020E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316788E-07 -0.305047E-03 0.539594E-02 + Hartree pot. SCF incomplete : -0.653955E-06 0.965522E-06 0.138893E-05 + Pulay + GGA : 0.287011E-05 -0.176709E+00 -0.188022E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.790051E-06 0.598497E-02 -0.462357E-02 + atom # 114 + Hellmann-Feynman : 0.251397E-01 0.132784E+00 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415899E-04 -0.766240E-03 -0.201448E-02 + Hartree pot. SCF incomplete : 0.239801E-05 0.266557E-05 -0.491368E-05 + Pulay + GGA : -0.233323E-01 -0.127604E+00 -0.144283E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.176816E-02 0.441639E-02 -0.679435E-01 + atom # 115 + Hellmann-Feynman : -0.154362E-04 0.180074E-01 -0.154563E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185921E-07 -0.155300E-04 -0.863542E-04 + Hartree pot. SCF incomplete : 0.493679E-05 -0.641217E-06 0.582746E-06 + Pulay + GGA : 0.926583E-05 -0.179192E-01 0.154301E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.121499E-05 0.719771E-04 -0.347867E-03 + atom # 116 + Hellmann-Feynman : -0.324664E-04 0.143723E+00 -0.205747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.513332E-08 0.124633E-06 -0.155027E-02 + Hartree pot. SCF incomplete : 0.164407E-06 0.332392E-06 0.456691E-05 + Pulay + GGA : 0.309821E-04 -0.139355E+00 0.174170E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.131481E-05 0.436888E-02 -0.331228E-01 + atom # 117 + Hellmann-Feynman : 0.399317E-02 0.640416E-01 -0.667400E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143992E-05 -0.697510E-06 0.204190E-05 + Hartree pot. SCF incomplete : 0.234296E-05 0.321124E-07 -0.219457E-05 + Pulay + GGA : -0.526516E-02 -0.627406E-01 0.625378E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.126821E-02 0.130041E-02 -0.420215E-01 + atom # 118 + Hellmann-Feynman : -0.998578E-05 0.737938E-01 0.567171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.393954E-07 -0.114657E-04 0.101200E-03 + Hartree pot. SCF incomplete : 0.630135E-07 0.589032E-06 0.545781E-06 + Pulay + GGA : 0.754622E-05 -0.735960E-01 -0.567036E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.233716E-05 0.187013E-03 0.236632E-03 + atom # 119 + Hellmann-Feynman : -0.356067E-04 -0.117656E-02 0.453106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183071E-07 -0.282977E-05 0.202689E-03 + Hartree pot. SCF incomplete : 0.117372E-04 0.346996E-06 0.392078E-05 + Pulay + GGA : 0.212762E-04 0.132760E-02 -0.453159E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.261159E-05 0.148564E-03 0.153301E-03 + atom # 120 + Hellmann-Feynman : 0.503305E-01 0.326224E-01 -0.454150E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357332E-05 -0.410401E-05 -0.120760E-03 + Hartree pot. SCF incomplete : -0.697362E-05 0.408347E-05 -0.872113E-07 + Pulay + GGA : -0.502423E-01 -0.324449E-01 0.453768E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.848315E-04 0.177508E-03 -0.502097E-03 + atom # 121 + Hellmann-Feynman : 0.500054E-05 -0.115289E+00 0.699548E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.309012E-07 -0.503053E-04 0.324593E-03 + Hartree pot. SCF incomplete : 0.571313E-06 0.115435E-05 0.146819E-05 + Pulay + GGA : -0.432293E-05 0.115111E+00 -0.700059E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.121802E-05 -0.227406E-03 -0.184928E-03 + atom # 122 + Hellmann-Feynman : -0.107190E-04 0.169753E-01 -0.501718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.441049E-07 -0.163289E-04 -0.247582E-03 + Hartree pot. SCF incomplete : 0.272573E-06 -0.774823E-06 -0.147669E-05 + Pulay + GGA : 0.831815E-05 -0.166997E-01 0.501433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.208414E-05 0.258516E-03 -0.534447E-03 + atom # 123 + Hellmann-Feynman : 0.104555E+00 0.423266E-01 0.151887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185702E-04 0.175983E-05 -0.128054E-03 + Hartree pot. SCF incomplete : -0.232683E-06 0.122364E-06 0.368094E-06 + Pulay + GGA : -0.104470E+00 -0.421344E-01 -0.152021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.102507E-03 0.194097E-03 -0.261946E-03 + atom # 124 + Hellmann-Feynman : -0.406222E-04 -0.366191E-01 -0.141275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.651095E-06 0.112146E-04 0.667609E-02 + Hartree pot. SCF incomplete : -0.129689E-06 0.407268E-05 -0.362786E-05 + Pulay + GGA : 0.211863E-04 0.361161E-01 0.142091E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.202167E-04 -0.487684E-03 0.883354E-01 + atom # 125 + Hellmann-Feynman : 0.207578E-04 -0.113142E+00 0.365063E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161139E-06 -0.131705E-03 0.208474E-02 + Hartree pot. SCF incomplete : -0.811339E-08 -0.119879E-05 0.408055E-05 + Pulay + GGA : -0.184449E-04 0.112732E+00 -0.369520E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.214371E-05 -0.542914E-03 -0.236852E-02 + atom # 126 + Hellmann-Feynman : -0.275297E-01 -0.972696E-01 -0.211083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943714E-03 0.858040E-03 -0.696968E-02 + Hartree pot. SCF incomplete : 0.970706E-06 0.148359E-05 -0.135048E-05 + Pulay + GGA : 0.285928E-01 0.961428E-01 0.217570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.120336E-03 -0.267302E-03 0.579015E-01 + atom # 127 + Hellmann-Feynman : 0.243851E-01 0.142651E-01 0.192465E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119814E-04 -0.121099E-04 0.554476E-02 + Hartree pot. SCF incomplete : -0.258325E-05 -0.146988E-05 0.301963E-05 + Pulay + GGA : -0.234793E-01 -0.137440E-01 -0.193130E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.915181E-03 0.507517E-03 -0.110255E-02 + atom # 128 + Hellmann-Feynman : 0.215702E-04 0.244491E+00 0.141864E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.217273E-07 -0.226028E-03 -0.353733E-02 + Hartree pot. SCF incomplete : 0.227716E-06 -0.189556E-05 -0.108771E-04 + Pulay + GGA : -0.218379E-04 -0.236753E+00 -0.142563E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.616300E-07 0.751029E-02 -0.734965E-01 + atom # 129 + Hellmann-Feynman : -0.174174E+00 -0.100589E+00 -0.152284E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.282946E-04 -0.155347E-04 -0.772877E-04 + Hartree pot. SCF incomplete : 0.178844E-05 0.108471E-05 0.295761E-06 + Pulay + GGA : 0.174060E+00 0.100523E+00 0.152006E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.140486E-03 -0.798646E-04 -0.354171E-03 + atom # 130 + Hellmann-Feynman : 0.480460E-01 0.512126E-01 -0.156820E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394150E-05 0.413553E-05 -0.154500E-02 + Hartree pot. SCF incomplete : -0.714042E-06 -0.215248E-06 0.393583E-05 + Pulay + GGA : -0.458234E-01 -0.500867E-01 0.129949E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.221790E-02 0.112980E-02 -0.284119E-01 + atom # 131 + Hellmann-Feynman : 0.183057E-04 -0.329129E-01 -0.721530E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115187E-07 0.659215E-06 -0.138679E-04 + Hartree pot. SCF incomplete : -0.187789E-05 -0.219900E-05 -0.519734E-05 + Pulay + GGA : -0.158368E-04 0.332637E-01 0.681617E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.579492E-06 0.349221E-03 -0.399318E-01 + atom # 132 + Hellmann-Feynman : -0.777313E-01 -0.447975E-01 0.517141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940485E-05 -0.482520E-05 0.121298E-03 + Hartree pot. SCF incomplete : 0.193311E-05 0.108525E-05 -0.135337E-05 + Pulay + GGA : 0.776946E-01 0.447804E-01 -0.517147E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.441581E-04 -0.208198E-04 0.113881E-03 + atom # 133 + Hellmann-Feynman : 0.507746E-02 0.416205E-02 0.463873E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188807E-05 0.641356E-05 0.209748E-03 + Hartree pot. SCF incomplete : -0.187624E-05 0.104163E-05 0.174972E-05 + Pulay + GGA : -0.508462E-02 -0.410294E-02 -0.463998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.714486E-05 0.665648E-04 0.865066E-04 + atom # 134 + Hellmann-Feynman : 0.747292E-05 -0.116850E+00 -0.433906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113177E-07 0.890079E-05 -0.109556E-03 + Hartree pot. SCF incomplete : -0.682806E-06 0.569624E-06 -0.293472E-05 + Pulay + GGA : -0.621120E-05 0.116786E+00 0.433355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.567592E-06 -0.545686E-04 -0.663150E-03 + atom # 135 + Hellmann-Feynman : -0.173380E-01 -0.100647E-01 0.657281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157905E-04 -0.751113E-05 0.317296E-03 + Hartree pot. SCF incomplete : 0.312567E-06 0.168386E-06 0.170229E-05 + Pulay + GGA : 0.174018E-01 0.101043E-01 -0.657772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.483677E-04 0.323366E-04 -0.172246E-03 + atom # 136 + Hellmann-Feynman : -0.779212E-01 0.593906E-01 -0.537177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319779E-05 0.149780E-04 -0.259803E-03 + Hartree pot. SCF incomplete : 0.323341E-06 -0.360544E-06 0.179140E-05 + Pulay + GGA : 0.778578E-01 -0.592211E-01 0.537037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.598360E-04 0.184088E-03 -0.398052E-03 + atom # 137 + Hellmann-Feynman : 0.236591E-04 -0.173828E+00 0.191603E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229799E-07 -0.167203E-04 -0.139768E-03 + Hartree pot. SCF incomplete : -0.715976E-07 -0.786136E-06 0.646630E-06 + Pulay + GGA : -0.249848E-04 0.173728E+00 -0.191447E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.137433E-05 -0.117400E-03 0.169160E-04 + atom # 138 + Hellmann-Feynman : -0.117346E-01 -0.693449E-02 -0.143316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875922E-04 0.915304E-04 0.551088E-02 + Hartree pot. SCF incomplete : -0.621795E-07 -0.446936E-07 -0.633872E-05 + Pulay + GGA : 0.116584E-01 0.688174E-02 0.144150E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.113712E-04 0.387345E-04 0.888951E-01 + atom # 139 + Hellmann-Feynman : 0.367323E-01 -0.935218E-01 0.244148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500177E-04 -0.776286E-04 0.206788E-02 + Hartree pot. SCF incomplete : 0.125417E-05 -0.119316E-05 0.593705E-05 + Pulay + GGA : -0.367044E-01 0.935183E-01 -0.248947E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.791546E-04 -0.823795E-04 -0.272561E-02 + atom # 140 + Hellmann-Feynman : 0.658816E-04 -0.532020E-01 -0.186052E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.669567E-06 0.205266E-05 -0.646687E-02 + Hartree pot. SCF incomplete : -0.702926E-06 -0.881089E-06 0.175112E-05 + Pulay + GGA : -0.199426E-04 0.529867E-01 0.192523E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.459056E-04 -0.214119E-03 0.582427E-01 + atom # 141 + Hellmann-Feynman : 0.158344E+00 -0.912342E-01 0.187030E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248190E-03 0.124158E-03 0.539588E-02 + Hartree pot. SCF incomplete : 0.525274E-06 -0.106435E-05 0.143039E-05 + Pulay + GGA : -0.152893E+00 0.880895E-01 -0.188032E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.520312E-02 -0.302159E-02 -0.461760E-02 + atom # 142 + Hellmann-Feynman : 0.211325E+00 -0.121881E+00 0.141860E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160471E-03 0.513010E-04 -0.353839E-02 + Hartree pot. SCF incomplete : -0.151192E-05 0.112184E-05 -0.107461E-04 + Pulay + GGA : -0.204634E+00 0.118007E+00 -0.142559E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.652876E-02 -0.382121E-02 -0.735154E-01 + atom # 143 + Hellmann-Feynman : 0.157383E-01 -0.913758E-02 -0.154599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141642E-04 0.922795E-05 -0.863048E-04 + Hartree pot. SCF incomplete : 0.186776E-05 0.457760E-05 0.580632E-06 + Pulay + GGA : -0.156660E-01 0.909158E-02 0.154336E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.600199E-04 -0.321899E-04 -0.348476E-03 + atom # 144 + Hellmann-Feynman : 0.684188E-01 0.161035E-01 -0.156855E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148305E-05 -0.517131E-05 -0.154497E-02 + Hartree pot. SCF incomplete : -0.518811E-06 -0.405487E-06 0.390663E-05 + Pulay + GGA : -0.662894E-01 -0.147997E-01 0.129983E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.213038E-02 0.129820E-02 -0.284132E-01 + atom # 145 + Hellmann-Feynman : -0.286864E-01 0.166046E-01 -0.721591E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.477272E-06 0.166700E-05 -0.137102E-04 + Hartree pot. SCF incomplete : -0.280854E-05 -0.543453E-06 -0.518905E-05 + Pulay + GGA : 0.289959E-01 -0.167909E-01 0.681679E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.306187E-03 -0.185142E-03 -0.399308E-01 + atom # 146 + Hellmann-Feynman : 0.640426E-01 -0.368882E-01 0.567204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981306E-05 0.557524E-05 0.101370E-03 + Hartree pot. SCF incomplete : 0.458250E-06 -0.333942E-06 0.593743E-06 + Pulay + GGA : -0.638901E-01 0.368013E-01 -0.567074E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.143102E-03 -0.816183E-04 0.232393E-03 + atom # 147 + Hellmann-Feynman : 0.614753E-02 0.253899E-02 0.463927E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627051E-05 -0.953216E-06 0.209627E-03 + Hartree pot. SCF incomplete : -0.749870E-07 -0.218922E-05 0.166924E-05 + Pulay + GGA : -0.611106E-02 -0.256649E-02 -0.464049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.426578E-04 -0.306446E-04 0.889509E-04 + atom # 148 + Hellmann-Feynman : -0.101313E+00 0.585444E-01 -0.433962E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.764881E-05 -0.460184E-05 -0.109260E-03 + Hartree pot. SCF incomplete : 0.229823E-06 -0.962320E-06 -0.291428E-05 + Pulay + GGA : 0.101249E+00 -0.584997E-01 0.433406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.561168E-04 0.391509E-04 -0.668069E-03 + atom # 149 + Hellmann-Feynman : -0.998058E-01 0.576530E-01 0.699687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.459851E-04 0.262309E-04 0.322074E-03 + Hartree pot. SCF incomplete : 0.126314E-05 -0.564815E-07 0.151474E-05 + Pulay + GGA : 0.996256E-01 -0.575501E-01 -0.700193E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.224936E-03 0.129086E-03 -0.182510E-03 + atom # 150 + Hellmann-Feynman : 0.124320E-01 -0.969664E-01 -0.537235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145017E-04 -0.482807E-05 -0.260593E-03 + Hartree pot. SCF incomplete : -0.188180E-06 0.470707E-06 0.177516E-05 + Pulay + GGA : -0.123371E-01 0.968387E-01 0.537095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.109143E-03 -0.132111E-03 -0.399359E-03 + atom # 151 + Hellmann-Feynman : -0.150582E+00 0.871773E-01 0.191578E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146785E-04 0.798912E-05 -0.140325E-03 + Hartree pot. SCF incomplete : -0.667061E-06 0.259755E-06 0.701001E-06 + Pulay + GGA : 0.150484E+00 -0.871231E-01 -0.191424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.113569E-03 0.624688E-04 0.150866E-04 + atom # 152 + Hellmann-Feynman : -0.314689E-01 0.180630E-01 -0.141274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281064E-04 0.540269E-04 0.667342E-02 + Hartree pot. SCF incomplete : 0.345248E-05 -0.213674E-05 -0.359788E-05 + Pulay + GGA : 0.310163E-01 -0.178216E-01 0.142091E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.477241E-03 0.293247E-03 0.883745E-01 + atom # 153 + Hellmann-Feynman : -0.626091E-01 0.784976E-01 0.244212E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435603E-04 0.834679E-04 0.206726E-02 + Hartree pot. SCF incomplete : -0.408532E-06 0.166307E-05 0.592447E-05 + Pulay + GGA : 0.625946E-01 -0.784559E-01 -0.249022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.585453E-04 0.126880E-03 -0.273616E-02 + atom # 154 + Hellmann-Feynman : -0.458974E-01 0.262875E-01 -0.186060E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107013E-04 0.228723E-04 -0.646630E-02 + Hartree pot. SCF incomplete : -0.109973E-05 -0.201390E-06 0.177869E-05 + Pulay + GGA : 0.457953E-01 -0.262220E-01 0.192530E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.113832E-03 0.881766E-04 0.582373E-01 + atom # 155 + Hellmann-Feynman : 0.148324E+00 0.309024E-01 0.197605E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281305E-03 -0.756450E-04 0.489710E-02 + Hartree pot. SCF incomplete : -0.300581E-06 -0.111359E-05 0.436468E-05 + Pulay + GGA : -0.141874E+00 -0.298659E-01 -0.198533E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.616834E-02 0.959742E-03 -0.437544E-02 + atom # 156 + Hellmann-Feynman : 0.127516E+00 -0.447324E-01 0.143623E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648902E-03 0.285548E-03 -0.201565E-02 + Hartree pot. SCF incomplete : 0.355599E-05 0.697344E-06 -0.482702E-05 + Pulay + GGA : -0.122128E+00 0.436957E-01 -0.144282E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.474183E-02 -0.750448E-03 -0.679460E-01 + atom # 157 + Hellmann-Feynman : 0.189253E-01 0.718430E-01 -0.107191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120027E-04 -0.198340E-04 -0.985295E-04 + Hartree pot. SCF incomplete : -0.376112E-05 -0.385810E-06 -0.265686E-05 + Pulay + GGA : -0.188577E-01 -0.717923E-01 0.107071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.759048E-04 0.304822E-04 -0.221228E-03 + atom # 158 + Hellmann-Feynman : 0.124327E+00 -0.719320E-01 -0.205798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.182794E-07 0.229391E-06 -0.155011E-02 + Hartree pot. SCF incomplete : 0.423001E-06 -0.567657E-07 0.452728E-05 + Pulay + GGA : -0.120508E+00 0.696831E-01 0.174223E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.381897E-02 -0.224866E-02 -0.331204E-01 + atom # 159 + Hellmann-Feynman : 0.575041E-01 -0.285336E-01 -0.667426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.892576E-06 0.364105E-05 0.228288E-05 + Hartree pot. SCF incomplete : 0.115506E-05 0.203518E-05 -0.219044E-05 + Pulay + GGA : -0.570034E-01 0.267704E-01 0.625406E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.500980E-03 -0.175751E-02 -0.420201E-01 + atom # 160 + Hellmann-Feynman : -0.233734E-01 0.844005E-01 0.496954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197258E-05 -0.542306E-05 0.114380E-03 + Hartree pot. SCF incomplete : 0.110608E-05 0.118873E-05 -0.356914E-05 + Pulay + GGA : 0.235723E-01 -0.843991E-01 -0.496909E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.198018E-03 -0.283878E-05 0.156000E-03 + atom # 161 + Hellmann-Feynman : -0.107713E-02 0.549762E-03 0.453131E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.252226E-05 0.179662E-05 0.202496E-03 + Hartree pot. SCF incomplete : 0.599855E-05 0.973840E-05 0.378890E-05 + Pulay + GGA : 0.119555E-02 -0.627291E-03 -0.453177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.121896E-03 -0.659942E-04 0.160002E-03 + atom # 162 + Hellmann-Feynman : 0.536134E-01 0.273260E-01 -0.454229E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160389E-05 0.482064E-05 -0.120478E-03 + Hartree pot. SCF incomplete : 0.656954E-08 -0.817632E-05 -0.117049E-06 + Pulay + GGA : -0.534247E-01 -0.273212E-01 0.453844E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.187104E-03 0.148407E-05 -0.505415E-03 + atom # 163 + Hellmann-Feynman : -0.225019E-01 -0.929297E-01 0.781363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292790E-04 0.573398E-05 0.345603E-03 + Hartree pot. SCF incomplete : -0.105381E-06 0.106968E-05 0.336442E-05 + Pulay + GGA : 0.225528E-01 0.928788E-01 -0.782465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.214569E-04 -0.440146E-04 -0.752707E-03 + atom # 164 + Hellmann-Feynman : 0.148252E-01 -0.856406E-02 -0.501710E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138930E-04 0.767586E-05 -0.247768E-03 + Hartree pot. SCF incomplete : -0.602932E-06 0.629445E-06 -0.154794E-05 + Pulay + GGA : -0.146008E-01 0.843479E-02 0.501425E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.209929E-03 -0.120967E-03 -0.534262E-03 + atom # 165 + Hellmann-Feynman : 0.892685E-01 0.694041E-01 0.151819E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981172E-05 0.141591E-04 -0.129987E-03 + Hartree pot. SCF incomplete : 0.433606E-08 -0.199091E-06 0.401734E-06 + Pulay + GGA : -0.890717E-01 -0.694058E-01 -0.151961E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.206591E-03 0.122033E-04 -0.271962E-03 + atom # 166 + Hellmann-Feynman : -0.410393E+00 0.228243E-01 -0.145598E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157717E-02 -0.125106E-02 0.448608E-02 + Hartree pot. SCF incomplete : 0.183726E-05 -0.107036E-05 -0.114478E-05 + Pulay + GGA : 0.418912E+00 -0.224153E-01 0.146382E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.694433E-02 -0.843137E-03 0.828442E-01 + atom # 167 + Hellmann-Feynman : -0.979474E-01 0.564835E-01 0.365186E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113397E-03 0.651569E-04 0.207960E-02 + Hartree pot. SCF incomplete : -0.102029E-05 0.606281E-06 0.404438E-05 + Pulay + GGA : 0.975365E-01 -0.562548E-01 -0.369642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.525305E-03 0.294443E-03 -0.237225E-02 + atom # 168 + Hellmann-Feynman : -0.977843E-01 0.245764E-01 -0.211070E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258625E-03 -0.121693E-02 -0.696543E-02 + Hartree pot. SCF incomplete : 0.176844E-05 0.105835E-06 -0.133302E-05 + Pulay + GGA : 0.973728E-01 -0.231517E-01 0.217554E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.151151E-03 0.207912E-03 0.578699E-01 + atom # 169 + Hellmann-Feynman : 0.821702E-01 -0.163180E-01 0.190604E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298094E-03 -0.258882E-03 0.524447E-02 + Hartree pot. SCF incomplete : 0.245996E-05 -0.218316E-06 0.264122E-05 + Pulay + GGA : -0.783349E-01 0.166136E-01 -0.191615E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.353972E-02 0.365779E-04 -0.485837E-02 + atom # 170 + Hellmann-Feynman : 0.164458E+00 0.454328E-02 0.142095E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.358087E-03 -0.821927E-04 -0.277755E-02 + Hartree pot. SCF incomplete : -0.192127E-05 0.126722E-06 -0.893787E-05 + Pulay + GGA : -0.158966E+00 -0.378638E-02 -0.142809E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.513188E-02 0.674832E-03 -0.741902E-01 + atom # 171 + Hellmann-Feynman : 0.257174E-02 -0.618941E-01 -0.198346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106596E-05 0.152255E-04 -0.100579E-03 + Hartree pot. SCF incomplete : -0.175337E-05 -0.366638E-05 -0.948022E-05 + Pulay + GGA : -0.248761E-02 0.619424E-01 0.198254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.813053E-04 0.599255E-04 -0.202483E-03 + atom # 172 + Hellmann-Feynman : 0.561122E-01 -0.282501E-02 -0.206656E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246870E-04 0.167051E-04 -0.153360E-02 + Hartree pot. SCF incomplete : 0.501851E-06 -0.115422E-06 0.297990E-05 + Pulay + GGA : -0.543626E-01 0.326152E-02 0.176305E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.177481E-02 0.453104E-03 -0.318811E-01 + atom # 173 + Hellmann-Feynman : 0.108460E-02 -0.313415E-01 -0.635508E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258863E-05 0.134651E-05 -0.332788E-05 + Hartree pot. SCF incomplete : -0.148123E-05 0.205606E-05 -0.787038E-05 + Pulay + GGA : -0.123151E-02 0.300627E-01 0.596735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.145803E-03 -0.127542E-02 -0.387850E-01 + atom # 174 + Hellmann-Feynman : 0.733610E-02 -0.476761E-01 0.436200E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.635949E-05 0.662732E-05 0.119912E-03 + Hartree pot. SCF incomplete : 0.846389E-06 0.618124E-05 0.659425E-06 + Pulay + GGA : -0.719436E-02 0.476861E-01 -0.435671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.136226E-03 0.227783E-04 0.650084E-03 + atom # 175 + Hellmann-Feynman : -0.116150E-01 -0.980414E-02 0.453115E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119657E-04 0.113051E-04 0.174102E-03 + Hartree pot. SCF incomplete : -0.178401E-05 0.167234E-06 0.166915E-05 + Pulay + GGA : 0.117431E-01 0.988346E-02 -0.453089E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.114361E-03 0.907978E-04 0.201926E-03 + atom # 176 + Hellmann-Feynman : -0.541381E-01 -0.292696E-01 -0.418376E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126194E-05 -0.224104E-05 -0.123298E-03 + Hartree pot. SCF incomplete : -0.781579E-06 0.156308E-05 0.128154E-06 + Pulay + GGA : 0.541808E-01 0.293326E-01 0.418386E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.406269E-04 0.623659E-04 -0.113835E-03 + atom # 177 + Hellmann-Feynman : -0.748545E-01 -0.100034E-01 0.755776E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237081E-04 -0.117257E-04 0.229326E-03 + Hartree pot. SCF incomplete : 0.130063E-05 -0.673784E-06 0.230408E-05 + Pulay + GGA : 0.749693E-01 0.100204E-01 -0.756404E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.139855E-03 0.462731E-05 -0.396628E-03 + atom # 178 + Hellmann-Feynman : 0.529981E-01 -0.206721E-01 -0.490930E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115205E-04 -0.126917E-05 -0.230111E-03 + Hartree pot. SCF incomplete : 0.552848E-06 -0.713941E-06 0.185457E-05 + Pulay + GGA : -0.527639E-01 0.206934E-01 0.490948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.223172E-03 0.193239E-04 -0.209832E-03 + atom # 179 + Hellmann-Feynman : -0.228698E-01 -0.139643E-01 0.216178E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809265E-05 -0.195245E-04 -0.165374E-03 + Hartree pot. SCF incomplete : 0.313152E-06 0.139621E-05 -0.112577E-05 + Pulay + GGA : 0.229310E-01 0.139375E-01 -0.215751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.695362E-04 -0.449192E-04 0.260705E-03 + atom # 180 + Hellmann-Feynman : -0.113136E+00 -0.571543E-01 -0.142298E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125483E-03 -0.157174E-02 0.909489E-02 + Hartree pot. SCF incomplete : 0.290592E-05 -0.178381E-05 -0.144857E-05 + Pulay + GGA : 0.113979E+00 0.588391E-01 0.143082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.720271E-03 0.111330E-03 0.875040E-01 + atom # 181 + Hellmann-Feynman : -0.203939E+00 0.106557E-01 0.266415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115168E-04 0.153475E-04 0.184192E-02 + Hartree pot. SCF incomplete : -0.155226E-05 -0.649144E-06 0.501033E-05 + Pulay + GGA : 0.203759E+00 -0.106679E-01 -0.271160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.169936E-03 0.243886E-05 -0.289835E-02 + atom # 182 + Hellmann-Feynman : 0.245313E-01 -0.118575E-01 -0.189619E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110260E-03 -0.840117E-03 -0.661323E-02 + Hartree pot. SCF incomplete : -0.740359E-06 -0.505369E-06 -0.898926E-06 + Pulay + GGA : -0.244482E-01 0.124679E-01 0.196109E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.278301E-04 -0.230151E-03 0.582825E-01 + atom # 183 + Hellmann-Feynman : 0.268428E-01 0.795266E-01 0.190608E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357163E-03 -0.157060E-03 0.524403E-02 + Hartree pot. SCF incomplete : 0.102906E-05 0.221693E-05 0.261858E-05 + Pulay + GGA : -0.246700E-01 -0.763510E-01 -0.191618E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.181668E-02 0.302075E-02 -0.485921E-02 + atom # 184 + Hellmann-Feynman : 0.839738E-01 0.485335E-01 0.144351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433260E-03 -0.290477E-03 -0.232287E-02 + Hartree pot. SCF incomplete : -0.429742E-06 -0.209494E-06 -0.549215E-05 + Pulay + GGA : -0.798789E-01 -0.461677E-01 -0.144967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.366117E-02 0.207505E-02 -0.639207E-01 + atom # 185 + Hellmann-Feynman : -0.523657E-01 0.331664E-01 -0.198494E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118906E-04 -0.735730E-05 -0.100579E-03 + Hartree pot. SCF incomplete : -0.356966E-05 0.747237E-06 -0.827729E-05 + Pulay + GGA : 0.524491E-01 -0.331172E-01 0.198398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.917522E-04 0.426363E-04 -0.205657E-03 + atom # 186 + Hellmann-Feynman : 0.126908E-01 0.720872E-02 -0.159210E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270051E-04 0.157408E-04 -0.153848E-02 + Hartree pot. SCF incomplete : 0.559487E-06 0.335379E-06 0.443886E-05 + Pulay + GGA : -0.121554E-01 -0.694575E-02 0.131875E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.562893E-03 0.279055E-03 -0.288696E-01 + atom # 187 + Hellmann-Feynman : -0.302730E-01 -0.175186E-01 -0.646140E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660926E-05 -0.247567E-05 0.114946E-06 + Hartree pot. SCF incomplete : 0.114614E-05 0.651232E-06 -0.108627E-04 + Pulay + GGA : 0.294660E-01 0.170391E-01 0.603460E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.812472E-03 -0.481245E-03 -0.426904E-01 + atom # 188 + Hellmann-Feynman : -0.375873E-01 0.302793E-01 0.436181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286903E-05 -0.954586E-05 0.120263E-03 + Hartree pot. SCF incomplete : 0.575595E-05 -0.240754E-05 0.771257E-06 + Pulay + GGA : 0.376608E-01 -0.301507E-01 -0.435655E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.821489E-04 0.116647E-03 0.647164E-03 + atom # 189 + Hellmann-Feynman : -0.310233E-01 -0.179744E-01 0.516377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122253E-04 -0.702400E-05 0.197111E-03 + Hartree pot. SCF incomplete : -0.168002E-04 -0.666854E-05 0.355316E-05 + Pulay + GGA : 0.311947E-01 0.180718E-01 -0.516209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.142436E-03 0.836539E-04 0.368994E-03 + atom # 190 + Hellmann-Feynman : 0.109601E-01 0.614095E-02 -0.394262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148842E-04 -0.900966E-05 -0.112496E-03 + Hartree pot. SCF incomplete : -0.494790E-05 -0.211950E-05 0.197851E-04 + Pulay + GGA : -0.108225E-01 -0.605831E-02 0.394393E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.117744E-03 0.715086E-04 0.382880E-04 + atom # 191 + Hellmann-Feynman : -0.460864E-01 -0.598649E-01 0.755754E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123921E-05 0.262763E-04 0.229911E-03 + Hartree pot. SCF incomplete : 0.109545E-06 0.145762E-05 0.230866E-05 + Pulay + GGA : 0.461353E-01 0.599686E-01 -0.756386E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.502106E-04 0.131522E-03 -0.399159E-03 + atom # 192 + Hellmann-Feynman : 0.104519E-01 0.592373E-02 -0.509228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103402E-04 0.474189E-05 -0.227907E-03 + Hartree pot. SCF incomplete : 0.149420E-06 0.186758E-06 -0.820617E-07 + Pulay + GGA : -0.103441E-01 -0.585291E-02 0.509210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.118294E-03 0.757499E-04 -0.246047E-03 + atom # 193 + Hellmann-Feynman : -0.341786E-01 -0.197773E-01 0.133492E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272537E-05 -0.248602E-05 -0.200763E-03 + Hartree pot. SCF incomplete : 0.665904E-06 0.362612E-06 -0.190659E-05 + Pulay + GGA : 0.341573E-01 0.197740E-01 -0.132998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.233868E-04 -0.539709E-05 0.291312E-03 + atom # 194 + Hellmann-Feynman : -0.106202E+00 -0.696332E-01 -0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145927E-02 0.738498E-03 0.909240E-02 + Hartree pot. SCF incomplete : -0.922250E-07 0.344564E-05 -0.136393E-05 + Pulay + GGA : 0.108081E+00 0.695913E-01 0.143078E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.419284E-03 0.700073E-03 0.874633E-01 + atom # 195 + Hellmann-Feynman : -0.154915E+00 -0.896634E-01 0.213078E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254067E-03 0.146112E-03 0.173454E-02 + Hartree pot. SCF incomplete : -0.176634E-05 -0.101922E-05 0.379408E-05 + Pulay + GGA : 0.154768E+00 0.895829E-01 -0.218110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.105379E-03 0.646048E-04 -0.329393E-02 + atom # 196 + Hellmann-Feynman : -0.403619E-01 -0.237545E-01 -0.184178E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115000E-02 -0.642302E-03 -0.746810E-02 + Hartree pot. SCF incomplete : 0.183048E-05 0.109351E-05 -0.241059E-05 + Pulay + GGA : 0.413004E-01 0.242465E-01 0.190764E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.209705E-03 -0.149229E-03 0.583889E-01 + atom # 197 + Hellmann-Feynman : 0.202584E-02 0.169209E-01 0.191215E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.226019E-03 -0.406084E-04 0.534209E-02 + Hartree pot. SCF incomplete : -0.237669E-05 0.124091E-05 0.201271E-05 + Pulay + GGA : -0.157485E-02 -0.168480E-01 -0.192089E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.222596E-03 0.336003E-04 -0.339194E-02 + atom # 198 + Hellmann-Feynman : 0.861077E-01 0.140267E+00 0.142089E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214665E-03 -0.330865E-03 -0.277753E-02 + Hartree pot. SCF incomplete : -0.900179E-06 -0.175342E-05 -0.909088E-05 + Pulay + GGA : -0.827065E-01 -0.135889E+00 -0.142804E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.318559E-02 0.404558E-02 -0.742099E-01 + atom # 199 + Hellmann-Feynman : -0.579557E-01 -0.203031E-01 -0.145504E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.824978E-05 0.542996E-05 -0.798434E-04 + Hartree pot. SCF incomplete : -0.618587E-05 0.223347E-05 -0.694268E-05 + Pulay + GGA : 0.579752E-01 0.203036E-01 0.145384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.504862E-05 0.817684E-05 -0.206612E-03 + atom # 200 + Hellmann-Feynman : 0.255870E-01 0.501197E-01 -0.206458E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265947E-04 0.132025E-04 -0.153374E-02 + Hartree pot. SCF incomplete : 0.217904E-06 0.465515E-06 0.305858E-05 + Pulay + GGA : -0.243001E-01 -0.488842E-01 0.176110E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.131370E-02 0.124913E-02 -0.318785E-01 + atom # 201 + Hellmann-Feynman : -0.265884E-01 0.166483E-01 -0.635434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141930E-05 0.339688E-05 -0.337674E-05 + Hartree pot. SCF incomplete : 0.109735E-05 -0.229059E-05 -0.781854E-05 + Pulay + GGA : 0.254161E-01 -0.161519E-01 0.596660E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.116974E-02 0.497486E-03 -0.387847E-01 + atom # 202 + Hellmann-Feynman : -0.280852E-01 0.214854E-01 0.537030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104849E-05 0.191604E-04 0.890082E-04 + Hartree pot. SCF incomplete : 0.561455E-05 -0.259949E-05 -0.958036E-05 + Pulay + GGA : 0.281642E-01 -0.213834E-01 -0.536633E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.856384E-04 0.118604E-03 0.476606E-03 + atom # 203 + Hellmann-Feynman : -0.143196E-01 -0.509611E-02 0.453048E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337844E-05 -0.156722E-04 0.173793E-03 + Hartree pot. SCF incomplete : 0.816164E-06 -0.220134E-05 0.169748E-05 + Pulay + GGA : 0.144459E-01 0.517499E-02 -0.453027E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.130502E-03 0.610031E-04 0.196587E-03 + atom # 204 + Hellmann-Feynman : -0.523197E-01 -0.321447E-01 -0.418228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246904E-05 -0.547964E-06 -0.123162E-03 + Hartree pot. SCF incomplete : 0.141610E-05 -0.162386E-05 -0.316434E-06 + Pulay + GGA : 0.523942E-01 0.321664E-01 0.418238E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.734808E-04 0.194686E-04 -0.113197E-03 + atom # 205 + Hellmann-Feynman : -0.671689E-01 -0.102631E+00 0.592475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109558E-04 -0.185916E-06 0.255864E-03 + Hartree pot. SCF incomplete : -0.517769E-06 -0.256587E-06 0.224547E-05 + Pulay + GGA : 0.669985E-01 0.102651E+00 -0.593117E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.181883E-03 0.195367E-04 -0.383836E-03 + atom # 206 + Hellmann-Feynman : 0.857473E-02 0.560925E-01 -0.490961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561285E-05 -0.109569E-04 -0.229813E-03 + Hartree pot. SCF incomplete : -0.333540E-06 0.961590E-06 0.182550E-05 + Pulay + GGA : -0.845694E-02 -0.558843E-01 0.490986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.111853E-03 0.198250E-03 -0.203405E-03 + atom # 207 + Hellmann-Feynman : -0.235953E-01 -0.126145E-01 0.216207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126768E-04 0.150213E-04 -0.164788E-03 + Hartree pot. SCF incomplete : 0.139192E-05 -0.436897E-06 -0.116594E-05 + Pulay + GGA : 0.235793E-01 0.127036E-01 -0.215779E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.273556E-04 0.103758E-03 0.261882E-03 + atom # 208 + Hellmann-Feynman : -0.218501E-01 -0.104450E+00 -0.141891E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.598501E-04 -0.229432E-04 0.634243E-02 + Hartree pot. SCF incomplete : -0.106881E-05 0.180727E-05 -0.457781E-05 + Pulay + GGA : 0.215140E-01 0.104197E+00 0.142713E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.277247E-03 -0.274228E-03 0.885713E-01 + atom # 209 + Hellmann-Feynman : -0.927939E-01 -0.182034E+00 0.266219E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175869E-04 0.131055E-05 0.184036E-02 + Hartree pot. SCF incomplete : -0.130722E-05 -0.103190E-05 0.506603E-05 + Pulay + GGA : 0.926835E-01 0.181911E+00 -0.270966E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.941224E-04 -0.122078E-03 -0.290157E-02 + atom # 210 + Hellmann-Feynman : 0.214472E-02 0.268219E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801755E-03 0.345981E-03 -0.661980E-02 + Hartree pot. SCF incomplete : -0.852627E-06 -0.383763E-06 -0.908712E-06 + Pulay + GGA : -0.153164E-02 -0.271174E-01 0.196090E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.189530E-03 0.500910E-04 0.583135E-01 + atom # 211 + Hellmann-Feynman : -0.243823E-01 0.142890E-01 0.192465E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120629E-04 -0.120821E-04 0.554481E-02 + Hartree pot. SCF incomplete : 0.271310E-05 -0.961703E-06 0.116279E-05 + Pulay + GGA : 0.234772E-01 -0.137674E-01 -0.193130E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.914489E-03 0.508551E-03 -0.110232E-02 + atom # 212 + Hellmann-Feynman : -0.421077E-01 0.244462E-01 0.142734E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199865E-03 -0.156238E-03 -0.302604E-02 + Hartree pot. SCF incomplete : -0.132755E-05 -0.628757E-06 -0.645137E-05 + Pulay + GGA : 0.405821E-01 -0.235657E-01 -0.143409E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.132705E-02 0.723661E-03 -0.705608E-01 + atom # 213 + Hellmann-Feynman : 0.174165E+00 -0.100622E+00 -0.152305E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283028E-04 -0.155511E-04 -0.772853E-04 + Hartree pot. SCF incomplete : 0.719850E-06 -0.194025E-05 0.209606E-05 + Pulay + GGA : -0.174055E+00 0.100561E+00 0.152026E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.139180E-03 -0.787228E-04 -0.354136E-03 + atom # 214 + Hellmann-Feynman : -0.480570E-01 0.512379E-01 -0.156811E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394388E-05 0.413278E-05 -0.154500E-02 + Hartree pot. SCF incomplete : 0.252009E-06 0.283756E-06 0.450743E-05 + Pulay + GGA : 0.458332E-01 -0.501128E-01 0.129940E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.221962E-02 0.112947E-02 -0.284120E-01 + atom # 215 + Hellmann-Feynman : -0.731104E-02 0.428823E-02 -0.757530E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408250E-05 -0.116821E-05 0.172372E-04 + Hartree pot. SCF incomplete : 0.182743E-05 -0.333030E-05 -0.266611E-05 + Pulay + GGA : 0.622877E-02 -0.366641E-02 0.713876E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.107637E-02 0.617327E-03 -0.436397E-01 + atom # 216 + Hellmann-Feynman : 0.777502E-01 -0.448121E-01 0.517152E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.939705E-05 -0.486178E-05 0.121297E-03 + Hartree pot. SCF incomplete : -0.101669E-05 0.178954E-05 0.135893E-05 + Pulay + GGA : -0.777130E-01 0.447951E-01 -0.517160E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.455252E-04 -0.200107E-04 0.115233E-03 + atom # 217 + Hellmann-Feynman : -0.504324E-02 0.416181E-02 0.463881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190725E-05 0.641962E-05 0.209723E-03 + Hartree pot. SCF incomplete : -0.514258E-05 0.272233E-05 0.443919E-05 + Pulay + GGA : 0.505844E-02 -0.410543E-02 -0.464007E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.814528E-05 0.655190E-04 0.882791E-04 + atom # 218 + Hellmann-Feynman : -0.952493E-01 0.550562E-01 -0.467830E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.861806E-05 -0.473238E-05 -0.114646E-03 + Hartree pot. SCF incomplete : -0.514752E-05 0.292295E-05 -0.581126E-06 + Pulay + GGA : 0.952250E-01 -0.550344E-01 0.467371E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.207905E-04 0.199656E-04 -0.573741E-03 + atom # 219 + Hellmann-Feynman : 0.173074E-01 -0.100685E-01 0.657299E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157845E-04 -0.752451E-05 0.317187E-03 + Hartree pot. SCF incomplete : 0.175135E-06 0.612020E-07 0.188050E-05 + Pulay + GGA : -0.173717E-01 0.101072E-01 -0.657792E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.483254E-04 0.312418E-04 -0.173489E-03 + atom # 220 + Hellmann-Feynman : 0.779174E-01 0.594040E-01 -0.537174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322017E-05 0.149709E-04 -0.259819E-03 + Hartree pot. SCF incomplete : -0.820831E-07 -0.202771E-06 0.492321E-06 + Pulay + GGA : -0.778510E-01 -0.592344E-01 0.537037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.631527E-04 0.184319E-03 -0.397002E-03 + atom # 221 + Hellmann-Feynman : -0.307672E-01 0.178336E-01 0.178715E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374337E-05 0.926050E-06 -0.147691E-03 + Hartree pot. SCF incomplete : 0.872100E-06 0.406029E-06 0.937542E-06 + Pulay + GGA : 0.306656E-01 -0.177560E-01 -0.178553E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.104455E-03 0.789291E-04 0.148498E-04 + atom # 222 + Hellmann-Feynman : 0.116099E-01 -0.693010E-02 -0.143317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885728E-04 0.912606E-04 0.551060E-02 + Hartree pot. SCF incomplete : 0.296943E-06 -0.491113E-07 -0.665088E-05 + Pulay + GGA : -0.115717E-01 0.687731E-02 0.144151E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.500945E-04 0.384257E-04 0.888782E-01 + atom # 223 + Hellmann-Feynman : -0.366859E-01 -0.935031E-01 0.244124E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502538E-04 -0.775402E-04 0.206783E-02 + Hartree pot. SCF incomplete : -0.135724E-05 -0.106440E-05 0.541149E-05 + Pulay + GGA : 0.366590E-01 0.934982E-01 -0.248921E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.785029E-04 -0.834679E-04 -0.272408E-02 + atom # 224 + Hellmann-Feynman : 0.412280E-01 -0.240053E-01 -0.175067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536713E-03 0.320959E-03 -0.661707E-02 + Hartree pot. SCF incomplete : -0.821228E-06 0.106190E-05 0.118777E-05 + Pulay + GGA : -0.406900E-01 0.236848E-01 0.181566E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.555754E-06 0.152757E-05 0.583728E-01 + atom # 225 + Hellmann-Feynman : 0.221525E-04 -0.280612E-01 0.192471E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.166084E-07 -0.330468E-04 0.554515E-02 + Hartree pot. SCF incomplete : 0.520009E-06 0.286794E-05 0.121392E-05 + Pulay + GGA : -0.214518E-04 0.270118E-01 -0.193135E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.120416E-05 -0.107967E-02 -0.109480E-02 + atom # 226 + Hellmann-Feynman : -0.211253E+00 -0.121864E+00 0.141860E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160417E-03 0.512958E-04 -0.353850E-02 + Hartree pot. SCF incomplete : 0.958515E-06 0.532132E-06 -0.948699E-05 + Pulay + GGA : 0.204564E+00 0.117992E+00 -0.142559E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.652698E-02 -0.382020E-02 -0.735164E-01 + atom # 227 + Hellmann-Feynman : -0.308164E-04 0.201178E+00 -0.152374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.570815E-08 0.335060E-04 -0.770957E-04 + Hartree pot. SCF incomplete : -0.133053E-05 0.160170E-05 0.206602E-05 + Pulay + GGA : 0.326545E-04 -0.201047E+00 0.152096E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.513267E-06 0.166596E-03 -0.352948E-03 + atom # 228 + Hellmann-Feynman : 0.958843E-05 -0.417024E-04 -0.313308E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.340649E-08 0.218747E-06 -0.151551E-02 + Hartree pot. SCF incomplete : 0.286252E-06 0.195235E-06 0.202096E-05 + Pulay + GGA : -0.933301E-05 -0.443051E-05 0.281751E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.545073E-06 -0.457190E-04 -0.330708E-01 + atom # 229 + Hellmann-Feynman : 0.287136E-01 0.165984E-01 -0.721592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455605E-06 0.166532E-05 -0.137188E-04 + Hartree pot. SCF incomplete : 0.143260E-05 0.799506E-06 -0.347143E-05 + Pulay + GGA : -0.290212E-01 -0.167862E-01 0.681680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.305685E-03 -0.185364E-03 -0.399293E-01 + atom # 230 + Hellmann-Feynman : -0.293986E-05 0.897508E-01 0.517302E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.399201E-07 0.100109E-04 0.120837E-03 + Hartree pot. SCF incomplete : 0.116060E-05 -0.181293E-05 0.132893E-05 + Pulay + GGA : 0.312706E-05 -0.897010E-01 -0.517316E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.130788E-05 0.580074E-04 0.108155E-03 + atom # 231 + Hellmann-Feynman : -0.128145E-05 0.452222E-04 0.504616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.104011E-07 0.344998E-06 0.229339E-03 + Hartree pot. SCF incomplete : -0.416691E-06 -0.220283E-06 0.157487E-05 + Pulay + GGA : 0.128112E-05 -0.392859E-04 -0.504897E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.427424E-06 0.606108E-05 -0.493171E-04 + atom # 232 + Hellmann-Feynman : 0.101314E+00 0.585347E-01 -0.433969E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.762090E-05 -0.460838E-05 -0.109299E-03 + Hartree pot. SCF incomplete : 0.856088E-07 -0.285921E-07 -0.259980E-05 + Pulay + GGA : -0.101253E+00 -0.584908E-01 0.433413E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.539750E-04 0.392445E-04 -0.667365E-03 + atom # 233 + Hellmann-Feynman : -0.188200E-04 0.199450E-01 0.657433E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353118E-07 0.198729E-04 0.316924E-03 + Hartree pot. SCF incomplete : 0.143865E-06 0.209068E-06 0.189731E-05 + Pulay + GGA : 0.204048E-04 -0.200124E-01 -0.657919E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.169332E-05 -0.473223E-04 -0.167348E-03 + atom # 234 + Hellmann-Feynman : -0.110223E-04 -0.964786E-05 -0.577511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182439E-07 -0.381904E-06 -0.244772E-03 + Hartree pot. SCF incomplete : 0.314335E-06 0.151283E-06 -0.386671E-06 + Pulay + GGA : 0.918123E-05 0.698064E-05 0.577275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.150846E-05 -0.289785E-05 -0.480809E-03 + atom # 235 + Hellmann-Feynman : 0.150598E+00 0.871575E-01 0.191526E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146535E-04 0.794380E-05 -0.140410E-03 + Hartree pot. SCF incomplete : 0.147662E-05 0.891018E-06 -0.733284E-08 + Pulay + GGA : -0.150500E+00 -0.871020E-01 -0.191368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.114118E-03 0.642964E-04 0.172709E-04 + atom # 236 + Hellmann-Feynman : -0.598074E-04 0.134711E-01 -0.143315E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725942E-06 -0.611783E-04 0.551227E-02 + Hartree pot. SCF incomplete : 0.124220E-06 0.278126E-06 -0.662654E-05 + Pulay + GGA : 0.404262E-04 -0.134189E-01 0.144149E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.199829E-04 -0.874159E-05 0.888936E-01 + atom # 237 + Hellmann-Feynman : 0.248172E-04 -0.539351E-04 0.206037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184885E-06 0.177860E-05 0.194318E-02 + Hartree pot. SCF incomplete : -0.161380E-06 -0.851588E-07 0.403747E-05 + Pulay + GGA : -0.204737E-04 0.633844E-04 -0.210804E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.399733E-05 0.111427E-04 -0.281898E-02 + atom # 238 + Hellmann-Feynman : 0.460333E-01 0.262885E-01 -0.186058E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120216E-04 0.228590E-04 -0.646642E-02 + Hartree pot. SCF incomplete : 0.106175E-05 0.599721E-06 0.151183E-05 + Pulay + GGA : -0.458418E-01 -0.262226E-01 0.192529E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.204559E-03 0.893872E-04 0.582424E-01 + atom # 239 + Hellmann-Feynman : 0.154902E-01 -0.639687E-02 0.191204E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132083E-03 -0.203327E-03 0.534243E-02 + Hartree pot. SCF incomplete : -0.612266E-07 -0.270349E-05 0.205269E-05 + Pulay + GGA : -0.151968E-01 0.675050E-02 -0.192077E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.161247E-03 0.147596E-03 -0.339118E-02 + atom # 240 + Hellmann-Feynman : 0.778182E-05 -0.485891E-01 0.142732E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.244671E-07 0.189869E-03 -0.302631E-02 + Hartree pot. SCF incomplete : -0.120286E-05 -0.856175E-06 -0.647951E-05 + Pulay + GGA : -0.625996E-05 0.468192E-01 -0.143407E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.294525E-06 -0.158088E-02 -0.705715E-01 + atom # 241 + Hellmann-Feynman : -0.465595E-01 -0.401583E-01 -0.145489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170581E-06 -0.866392E-05 -0.801583E-04 + Hartree pot. SCF incomplete : -0.139364E-05 -0.619092E-05 -0.686418E-05 + Pulay + GGA : 0.465673E-01 0.401774E-01 0.145373E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.631003E-05 0.424364E-05 -0.202968E-03 + atom # 242 + Hellmann-Feynman : 0.201940E-01 -0.673045E-01 -0.156639E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540847E-05 0.166852E-05 -0.154501E-02 + Hartree pot. SCF incomplete : 0.361082E-06 0.639224E-07 0.445073E-05 + Pulay + GGA : -0.203016E-01 0.647509E-01 0.129774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.101788E-03 -0.255183E-02 -0.284057E-01 + atom # 243 + Hellmann-Feynman : 0.192137E-04 -0.826164E-02 -0.757499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100871E-07 0.647681E-05 0.172063E-04 + Hartree pot. SCF incomplete : -0.197725E-05 0.321524E-05 -0.261879E-05 + Pulay + GGA : -0.162679E-04 0.700858E-02 0.713846E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.958389E-06 -0.124337E-02 -0.436382E-01 + atom # 244 + Hellmann-Feynman : 0.441991E-02 -0.350847E-01 0.537101E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171145E-04 -0.990018E-05 0.881052E-04 + Hartree pot. SCF incomplete : 0.624413E-06 0.629610E-05 -0.964155E-05 + Pulay + GGA : -0.430850E-02 0.351274E-01 -0.536707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.129142E-03 0.391358E-04 0.472621E-03 + atom # 245 + Hellmann-Feynman : 0.869923E-03 -0.639627E-02 0.463951E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436998E-05 -0.423280E-05 0.209519E-03 + Hartree pot. SCF incomplete : -0.109319E-06 -0.592582E-05 0.440260E-05 + Pulay + GGA : -0.818382E-03 0.639708E-02 -0.464075E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.558013E-04 -0.935074E-05 0.895115E-04 + atom # 246 + Hellmann-Feynman : 0.133675E-04 -0.109949E+00 -0.467874E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.286140E-08 0.956259E-05 -0.115081E-03 + Hartree pot. SCF incomplete : 0.752826E-07 -0.601581E-05 -0.607337E-06 + Pulay + GGA : -0.132504E-04 0.109934E+00 0.467409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.195233E-06 -0.113690E-04 -0.580162E-03 + atom # 247 + Hellmann-Feynman : -0.122611E+00 -0.684364E-02 0.592669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619917E-05 -0.776903E-05 0.255591E-03 + Hartree pot. SCF incomplete : -0.450074E-06 -0.359885E-06 0.221488E-05 + Pulay + GGA : 0.122538E+00 0.672044E-02 -0.593308E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.800648E-04 -0.131324E-03 -0.380655E-03 + atom # 248 + Hellmann-Feynman : 0.902247E-01 0.378450E-01 -0.537221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113908E-04 -0.113114E-04 -0.261144E-03 + Hartree pot. SCF incomplete : -0.176875E-06 -0.766388E-08 0.526931E-06 + Pulay + GGA : -0.900616E-01 -0.378523E-01 0.537079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.174301E-03 -0.186101E-04 -0.402574E-03 + atom # 249 + Hellmann-Feynman : 0.810083E-05 -0.355643E-01 0.178629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.388353E-08 -0.459363E-05 -0.148843E-03 + Hartree pot. SCF incomplete : 0.822106E-06 0.585639E-06 0.984547E-06 + Pulay + GGA : -0.849753E-05 0.354603E-01 -0.178466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.421517E-06 -0.108064E-03 0.152131E-04 + atom # 250 + Hellmann-Feynman : -0.101168E+00 0.332627E-01 -0.141889E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271577E-04 0.121502E-03 0.634121E-02 + Hartree pot. SCF incomplete : 0.104463E-05 -0.186536E-05 -0.451963E-05 + Pulay + GGA : 0.100764E+00 -0.334025E-01 0.142712E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.430220E-03 -0.202372E-04 0.886148E-01 + atom # 251 + Hellmann-Feynman : -0.994144E-01 0.150388E-01 0.244155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946391E-04 -0.218012E-05 0.206711E-02 + Hartree pot. SCF incomplete : -0.159462E-05 -0.634752E-06 0.535219E-05 + Pulay + GGA : 0.993888E-01 -0.150323E-01 -0.248952E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.121824E-03 0.364880E-05 -0.272476E-02 + atom # 252 + Hellmann-Feynman : 0.587273E-04 0.474631E-01 -0.175092E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875876E-06 -0.599834E-03 -0.661465E-02 + Hartree pot. SCF incomplete : 0.552551E-06 -0.125553E-05 0.121894E-05 + Pulay + GGA : -0.159073E-04 -0.469083E-01 0.181588E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.442484E-04 -0.463611E-04 0.583417E-01 + atom # 253 + Hellmann-Feynman : 0.509566E-06 -0.619128E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.128488E-07 -0.176734E-03 0.541986E-02 + Hartree pot. SCF incomplete : 0.457334E-06 0.191128E-05 0.223105E-05 + Pulay + GGA : -0.183294E-05 0.597148E-01 -0.200990E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.878889E-06 -0.237281E-02 0.372460E-04 + atom # 254 + Hellmann-Feynman : -0.164420E+00 0.456239E-02 0.142094E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357979E-03 -0.822330E-04 -0.277790E-02 + Hartree pot. SCF incomplete : 0.158055E-05 0.130146E-05 -0.912354E-05 + Pulay + GGA : 0.158929E+00 -0.380622E-02 -0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.513112E-02 0.675237E-03 -0.741900E-01 + atom # 255 + Hellmann-Feynman : -0.162820E-04 -0.599262E-01 -0.182585E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.521564E-08 -0.404853E-05 -0.891654E-04 + Hartree pot. SCF incomplete : -0.145059E-05 0.177527E-05 -0.380290E-05 + Pulay + GGA : 0.181699E-04 0.599651E-01 0.182540E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.432142E-06 0.366198E-04 -0.138560E-03 + atom # 256 + Hellmann-Feynman : -0.170731E-05 0.358242E-01 -0.191965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.883048E-08 0.127546E-05 -0.151559E-02 + Hartree pot. SCF incomplete : 0.329804E-06 -0.836907E-06 0.404897E-05 + Pulay + GGA : 0.516694E-06 -0.332727E-01 0.164250E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.851980E-06 0.255198E-02 -0.292267E-01 + atom # 257 + Hellmann-Feynman : -0.105390E-02 -0.313444E-01 -0.635553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260236E-05 0.134182E-05 -0.334913E-05 + Hartree pot. SCF incomplete : -0.393168E-05 0.325724E-05 0.490502E-05 + Pulay + GGA : 0.120506E-02 0.300636E-01 0.596766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.144622E-03 -0.127620E-02 -0.387860E-01 + atom # 258 + Hellmann-Feynman : 0.245794E-05 -0.618701E-01 0.419404E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190354E-07 -0.145076E-04 0.615317E-04 + Hartree pot. SCF incomplete : -0.141981E-05 0.156287E-05 0.505928E-05 + Pulay + GGA : -0.170979E-05 0.619044E-01 -0.418614E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.652627E-06 0.214097E-04 0.856364E-03 + atom # 259 + Hellmann-Feynman : 0.278986E-04 0.264112E-01 0.462885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.883177E-08 0.719191E-05 0.206999E-03 + Hartree pot. SCF incomplete : -0.633538E-05 0.106817E-04 0.282594E-05 + Pulay + GGA : -0.210694E-04 -0.262500E-01 -0.462759E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.484994E-06 0.179069E-03 0.336654E-03 + atom # 260 + Hellmann-Feynman : 0.541105E-01 -0.292926E-01 -0.418391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125995E-05 -0.224556E-05 -0.123296E-03 + Hartree pot. SCF incomplete : 0.679085E-05 -0.211858E-05 0.311511E-05 + Pulay + GGA : -0.541597E-01 0.293589E-01 0.418398E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.411101E-04 0.620003E-04 -0.113465E-03 + atom # 261 + Hellmann-Feynman : -0.824703E-05 0.958860E-03 0.570773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183064E-08 -0.997415E-05 0.364903E-03 + Hartree pot. SCF incomplete : 0.180994E-06 0.633333E-06 0.178168E-07 + Pulay + GGA : 0.834887E-05 -0.104306E-02 -0.570890E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.284663E-06 -0.935366E-04 0.247338E-03 + atom # 262 + Hellmann-Feynman : 0.293543E-04 -0.505406E-01 -0.465329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394648E-07 -0.225773E-04 -0.294621E-03 + Hartree pot. SCF incomplete : 0.313834E-06 0.634510E-07 0.855424E-06 + Pulay + GGA : -0.294862E-04 0.505962E-01 0.465645E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.221391E-06 0.331005E-04 0.218720E-04 + atom # 263 + Hellmann-Feynman : 0.228713E-01 -0.139756E-01 0.216195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.806039E-05 -0.195258E-04 -0.165362E-03 + Hartree pot. SCF incomplete : 0.256945E-06 0.789207E-07 -0.200636E-06 + Pulay + GGA : -0.229329E-01 0.139506E-01 -0.215767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.693519E-04 -0.444345E-04 0.262554E-03 + atom # 264 + Hellmann-Feynman : -0.435460E-04 -0.138375E+00 -0.142489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247372E-06 -0.239874E-03 0.618902E-02 + Hartree pot. SCF incomplete : 0.676488E-06 -0.256245E-06 -0.431611E-05 + Pulay + GGA : -0.101203E-04 0.138451E+00 0.143316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.527425E-04 -0.164397E-03 0.889072E-01 + atom # 265 + Hellmann-Feynman : 0.105914E-04 -0.291020E-01 0.188306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103033E-06 0.446297E-04 0.200971E-02 + Hartree pot. SCF incomplete : 0.837295E-07 -0.130978E-06 0.290321E-05 + Pulay + GGA : -0.102621E-04 0.287911E-01 -0.193171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.310043E-06 -0.266417E-03 -0.285235E-02 + atom # 266 + Hellmann-Feynman : -0.244049E-01 -0.118690E-01 -0.189616E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112180E-03 -0.840094E-03 -0.661313E-02 + Hartree pot. SCF incomplete : 0.214716E-05 -0.363546E-06 -0.832933E-06 + Pulay + GGA : 0.243929E-01 0.124709E-01 0.196106E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.102286E-03 -0.238521E-03 0.582815E-01 + atom # 267 + Hellmann-Feynman : -0.598466E-02 -0.335989E-02 0.181901E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145182E-03 -0.102631E-03 0.546497E-02 + Hartree pot. SCF incomplete : 0.108763E-05 0.587519E-06 0.300002E-05 + Pulay + GGA : 0.706933E-02 0.398708E-02 -0.182859E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.940577E-03 0.525142E-03 -0.411661E-02 + atom # 268 + Hellmann-Feynman : 0.170806E-05 -0.291439E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648873E-07 -0.273738E-03 -0.304482E-02 + Hartree pot. SCF incomplete : 0.401938E-06 -0.132054E-05 -0.750717E-05 + Pulay + GGA : -0.243185E-05 0.288777E-01 -0.144710E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.386748E-06 -0.541314E-03 -0.655266E-01 + atom # 269 + Hellmann-Feynman : 0.297571E-02 0.172547E-02 -0.156934E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231409E-05 0.197394E-05 -0.797918E-04 + Hartree pot. SCF incomplete : 0.583928E-05 0.275951E-05 -0.222659E-04 + Pulay + GGA : -0.293320E-02 -0.169920E-02 0.157031E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.506617E-04 0.310022E-04 -0.471638E-05 + atom # 270 + Hellmann-Feynman : 0.440308E-01 -0.323384E-01 -0.239286E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116121E-04 -0.160127E-04 -0.152288E-02 + Hartree pot. SCF incomplete : 0.695861E-06 0.776155E-06 0.539833E-05 + Pulay + GGA : -0.416663E-01 0.312962E-01 0.209076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.235356E-02 -0.105735E-02 -0.317280E-01 + atom # 271 + Hellmann-Feynman : 0.810486E-05 -0.587706E-01 -0.614601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.183220E-08 0.521859E-05 -0.519547E-05 + Hartree pot. SCF incomplete : -0.477529E-05 0.158302E-05 -0.367428E-05 + Pulay + GGA : -0.442534E-05 0.575270E-01 0.575995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.109395E-05 -0.123680E-02 -0.386148E-01 + atom # 272 + Hellmann-Feynman : -0.791659E-01 -0.456007E-01 0.437269E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589452E-05 -0.387709E-05 0.730718E-04 + Hartree pot. SCF incomplete : -0.102433E-06 -0.106863E-06 0.817607E-05 + Pulay + GGA : 0.791564E-01 0.456029E-01 -0.436286E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.154780E-04 -0.177330E-05 0.106438E-02 + atom # 273 + Hellmann-Feynman : 0.143423E-02 -0.411325E-01 0.472895E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895253E-05 -0.118285E-04 0.187861E-03 + Hartree pot. SCF incomplete : -0.217004E-04 0.413815E-04 0.321998E-05 + Pulay + GGA : -0.132855E-02 0.411636E-01 -0.472527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.750277E-04 0.605880E-04 0.559347E-03 + atom # 274 + Hellmann-Feynman : -0.374765E-04 -0.147024E-01 -0.387470E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242836E-08 0.109044E-04 -0.127367E-03 + Hartree pot. SCF incomplete : 0.414455E-05 0.142297E-05 0.418721E-05 + Pulay + GGA : 0.327111E-04 0.148019E-01 0.387825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.618420E-06 0.111913E-03 0.232019E-03 + atom # 275 + Hellmann-Feynman : 0.882143E-02 0.496682E-02 0.617926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403970E-05 0.452395E-05 0.366026E-03 + Hartree pot. SCF incomplete : -0.244649E-06 -0.139457E-06 -0.239071E-06 + Pulay + GGA : -0.884570E-02 -0.498472E-02 -0.617767E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.204824E-04 -0.135168E-04 0.524286E-03 + atom # 276 + Hellmann-Feynman : 0.597523E-02 -0.253189E-01 -0.424042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524500E-05 0.125077E-04 -0.238856E-03 + Hartree pot. SCF incomplete : -0.533441E-06 -0.475471E-06 -0.436557E-06 + Pulay + GGA : -0.592317E-02 0.253352E-01 0.424697E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.462889E-04 0.282757E-04 0.415645E-03 + atom # 277 + Hellmann-Feynman : -0.110411E-04 -0.203178E-01 0.140806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.167914E-07 0.172504E-04 -0.129159E-03 + Hartree pot. SCF incomplete : -0.349099E-06 0.781804E-06 -0.103555E-05 + Pulay + GGA : 0.116089E-04 0.202820E-01 -0.139916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.235529E-06 -0.177598E-04 0.760111E-03 + atom # 278 + Hellmann-Feynman : -0.768980E-01 -0.445000E-01 -0.144222E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.457038E-03 -0.225786E-03 0.570756E-02 + Hartree pot. SCF incomplete : 0.881269E-06 0.526464E-06 -0.426904E-05 + Pulay + GGA : 0.770303E-01 0.446323E-01 0.145055E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.323893E-03 -0.929745E-04 0.889734E-01 + atom # 279 + Hellmann-Feynman : -0.587769E-01 -0.382543E-01 0.241287E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394842E-04 0.280756E-04 0.204507E-02 + Hartree pot. SCF incomplete : -0.113665E-05 -0.490572E-06 0.443413E-05 + Pulay + GGA : 0.587452E-01 0.380443E-01 -0.245616E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.722514E-04 -0.182453E-03 -0.227980E-02 + atom # 280 + Hellmann-Feynman : 0.400649E-04 -0.128609E-01 -0.179261E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623557E-06 -0.199904E-03 -0.654895E-02 + Hartree pot. SCF incomplete : 0.105209E-05 0.417387E-06 0.166625E-05 + Pulay + GGA : -0.107307E-04 0.127418E-01 0.185816E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.310099E-04 -0.318613E-03 0.590036E-01 + atom # 281 + Hellmann-Feynman : -0.537629E-01 0.312417E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136942E-03 0.604508E-04 0.541986E-02 + Hartree pot. SCF incomplete : 0.183304E-05 -0.593807E-06 0.217403E-05 + Pulay + GGA : 0.518577E-01 -0.301479E-01 -0.200990E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.204034E-02 0.115365E-02 0.297108E-04 + atom # 282 + Hellmann-Feynman : -0.252354E-01 0.145825E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201866E-03 0.752088E-04 -0.304435E-02 + Hartree pot. SCF incomplete : -0.971173E-06 0.974547E-06 -0.753726E-05 + Pulay + GGA : 0.250039E-01 -0.144545E-01 -0.144710E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.434370E-03 0.204229E-03 -0.655279E-01 + atom # 283 + Hellmann-Feynman : -0.520205E-01 0.299950E-01 -0.182611E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.416042E-05 0.332856E-05 -0.888712E-04 + Hartree pot. SCF incomplete : 0.902383E-06 -0.140595E-05 -0.433836E-05 + Pulay + GGA : 0.520526E-01 -0.300102E-01 0.182565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.288740E-04 -0.133300E-04 -0.139406E-03 + atom # 284 + Hellmann-Feynman : -0.590079E-02 0.543857E-01 -0.239094E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198066E-04 -0.176046E-05 -0.152282E-02 + Hartree pot. SCF incomplete : 0.976686E-06 0.203913E-06 0.547736E-05 + Pulay + GGA : 0.621928E-02 -0.518771E-01 0.208887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.299658E-03 0.250702E-02 -0.317243E-01 + atom # 285 + Hellmann-Feynman : -0.508894E-01 0.294215E-01 -0.614546E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.348110E-05 -0.661751E-06 -0.521866E-05 + Hartree pot. SCF incomplete : -0.108809E-05 -0.488975E-05 -0.365111E-05 + Pulay + GGA : 0.498261E-01 -0.288107E-01 0.575941E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.106086E-02 0.605230E-03 -0.386142E-01 + atom # 286 + Hellmann-Feynman : -0.537022E-01 0.311235E-01 0.419491E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125143E-04 0.703747E-05 0.618849E-04 + Hartree pot. SCF incomplete : 0.660013E-06 -0.195021E-05 0.503909E-05 + Pulay + GGA : 0.537262E-01 -0.311168E-01 -0.418701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.121592E-04 0.118044E-04 0.857210E-03 + atom # 287 + Hellmann-Feynman : -0.348623E-01 0.219306E-01 0.472814E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147867E-04 -0.142692E-05 0.188044E-03 + Hartree pot. SCF incomplete : 0.216989E-04 -0.414504E-04 0.334532E-05 + Pulay + GGA : 0.349416E-01 -0.218460E-01 -0.472448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.861951E-04 0.417525E-04 0.557348E-03 + atom # 288 + Hellmann-Feynman : -0.127707E-01 0.734407E-02 -0.387513E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.984465E-05 -0.572716E-05 -0.127427E-03 + Hartree pot. SCF incomplete : 0.381477E-05 0.301850E-05 0.536692E-05 + Pulay + GGA : 0.128471E-01 -0.738572E-02 0.387867E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.900486E-04 -0.443553E-04 0.232589E-03 + atom # 289 + Hellmann-Feynman : 0.895909E-03 -0.529545E-03 0.570746E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113235E-04 0.618104E-05 0.363721E-03 + Hartree pot. SCF incomplete : 0.633264E-06 -0.181759E-06 0.545223E-08 + Pulay + GGA : -0.995235E-03 0.599985E-03 -0.570869E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.110016E-03 0.764396E-04 0.241152E-03 + atom # 290 + Hellmann-Feynman : -0.188863E-01 0.178752E-01 -0.424083E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.858714E-05 -0.123691E-04 -0.239040E-03 + Hartree pot. SCF incomplete : -0.714803E-06 -0.229838E-06 -0.432887E-06 + Pulay + GGA : 0.189215E-01 -0.178226E-01 0.424735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.430539E-04 0.399517E-04 0.413296E-03 + atom # 291 + Hellmann-Feynman : -0.176984E-01 0.100501E-01 0.140785E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144337E-04 -0.931115E-05 -0.129396E-03 + Hartree pot. SCF incomplete : 0.498388E-06 -0.698690E-06 -0.102249E-05 + Pulay + GGA : 0.176619E-01 -0.100144E-01 -0.139904E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.216067E-04 0.256521E-04 0.750586E-03 + atom # 292 + Hellmann-Feynman : -0.119663E+00 0.690731E-01 -0.142491E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242582E-03 0.180411E-03 0.618294E-02 + Hartree pot. SCF incomplete : 0.819521E-07 0.678441E-06 -0.434438E-05 + Pulay + GGA : 0.119672E+00 -0.691100E-01 0.143318E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.233500E-03 0.144238E-03 0.888703E-01 + atom # 293 + Hellmann-Feynman : -0.621736E-01 -0.320516E-01 0.241262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.475100E-06 -0.448751E-04 0.204443E-02 + Hartree pot. SCF incomplete : -0.102593E-05 -0.752903E-06 0.442169E-05 + Pulay + GGA : 0.619673E-01 0.321342E-01 -0.245582E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.206895E-03 0.369588E-04 -0.227184E-02 + atom # 294 + Hellmann-Feynman : -0.107619E-01 0.594314E-02 -0.179255E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188880E-03 0.126115E-03 -0.654859E-02 + Hartree pot. SCF incomplete : 0.884429E-06 0.686374E-06 0.167778E-05 + Pulay + GGA : 0.107038E-01 -0.593945E-02 0.185813E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.246091E-03 0.130496E-03 0.590308E-01 + atom # 295 + Hellmann-Feynman : -0.134511E-01 -0.996017E-02 0.191235E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940574E-04 0.187370E-03 0.534172E-02 + Hartree pot. SCF incomplete : -0.188361E-05 0.234776E-05 0.179674E-05 + Pulay + GGA : 0.136099E-01 0.952709E-02 -0.192107E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.628848E-04 -0.243360E-03 -0.337792E-02 + atom # 296 + Hellmann-Feynman : -0.782177E-01 -0.144486E+00 0.142092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143391E-03 0.289568E-03 -0.277824E-02 + Hartree pot. SCF incomplete : 0.184458E-05 0.674548E-06 -0.922731E-05 + Pulay + GGA : 0.761307E-01 0.139348E+00 -0.142807E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.194174E-02 -0.484779E-02 -0.741923E-01 + atom # 297 + Hellmann-Feynman : -0.114262E-01 0.603095E-01 -0.145377E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837341E-05 0.575370E-05 -0.798414E-04 + Hartree pot. SCF incomplete : 0.866656E-06 0.611812E-05 -0.276270E-05 + Pulay + GGA : 0.114337E-01 -0.603263E-01 0.145252E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.376830E-07 -0.493365E-05 -0.207350E-03 + atom # 298 + Hellmann-Feynman : 0.310746E-01 -0.179156E-01 -0.191993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.833035E-06 -0.315130E-06 -0.151572E-02 + Hartree pot. SCF incomplete : -0.512218E-06 0.667060E-06 0.415627E-05 + Pulay + GGA : -0.288275E-01 0.165718E-01 0.164273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224741E-02 -0.134344E-02 -0.292312E-01 + atom # 299 + Hellmann-Feynman : -0.276318E-01 0.148474E-01 -0.635661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115902E-05 -0.826381E-06 -0.337340E-05 + Hartree pot. SCF incomplete : 0.805154E-06 -0.509035E-05 0.503161E-05 + Pulay + GGA : 0.266071E-01 -0.140857E-01 0.596871E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.102498E-02 0.755783E-03 -0.387886E-01 + atom # 300 + Hellmann-Feynman : -0.325566E-01 0.136562E-01 0.537050E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160323E-04 -0.101448E-04 0.891582E-04 + Hartree pot. SCF incomplete : 0.200456E-05 -0.282718E-05 -0.210580E-05 + Pulay + GGA : 0.325274E-01 -0.137601E-01 -0.536656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.431779E-04 -0.116841E-03 0.480554E-03 + atom # 301 + Hellmann-Feynman : 0.229751E-01 -0.131535E-01 0.462773E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617193E-05 -0.308681E-05 0.206527E-03 + Hartree pot. SCF incomplete : 0.634974E-05 -0.106557E-04 0.282902E-05 + Pulay + GGA : -0.228339E-01 0.130879E-01 -0.462649E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.153729E-03 -0.793492E-04 0.334017E-03 + atom # 302 + Hellmann-Feynman : 0.169413E-02 0.614240E-01 -0.418338E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103241E-05 0.249983E-05 -0.122432E-03 + Hartree pot. SCF incomplete : 0.174485E-05 0.670744E-05 0.313581E-05 + Pulay + GGA : -0.166573E-02 -0.614897E-01 0.418349E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.291127E-04 -0.565441E-04 -0.109005E-03 + atom # 303 + Hellmann-Feynman : 0.553501E-01 0.109393E+00 0.592634E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566754E-05 0.909970E-05 0.255698E-03 + Hartree pot. SCF incomplete : 0.187710E-07 0.201071E-06 0.243441E-05 + Pulay + GGA : -0.554192E-01 -0.109227E+00 -0.593275E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : -0.748279E-04 0.175699E-03 -0.382283E-03 + atom # 304 + Hellmann-Feynman : -0.437021E-01 0.253921E-01 -0.465426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186100E-04 0.986441E-05 -0.294396E-03 + Hartree pot. SCF incomplete : 0.144872E-06 0.202141E-06 0.848432E-06 + Pulay + GGA : 0.437362E-01 -0.253884E-01 0.465743E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.155831E-04 0.136819E-04 0.230959E-04 + atom # 305 + Hellmann-Feynman : -0.818222E-03 0.267657E-01 0.216236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206133E-04 0.173286E-05 -0.164868E-03 + Hartree pot. SCF incomplete : 0.211711E-06 0.222335E-06 -0.259616E-06 + Pulay + GGA : 0.755138E-03 -0.267623E-01 -0.215810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.834855E-04 0.536384E-05 0.260288E-03 + atom # 306 + Hellmann-Feynman : 0.793776E-01 0.709111E-01 -0.141888E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.796285E-04 0.160515E-04 0.632678E-02 + Hartree pot. SCF incomplete : -0.133257E-05 0.656617E-06 -0.424612E-05 + Pulay + GGA : -0.793537E-01 -0.705387E-01 0.142711E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.102184E-03 0.389082E-03 0.885759E-01 + atom # 307 + Hellmann-Feynman : -0.251898E-01 0.144418E-01 0.188155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350187E-04 -0.215618E-04 0.200845E-02 + Hartree pot. SCF incomplete : -0.849936E-07 0.108817E-06 0.294517E-05 + Pulay + GGA : 0.249061E-01 -0.142517E-01 -0.193014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.248703E-03 0.168639E-03 -0.284842E-02 + atom # 308 + Hellmann-Feynman : -0.223125E-01 -0.155534E-01 -0.189598E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683135E-03 0.541829E-03 -0.661514E-02 + Hartree pot. SCF incomplete : 0.701538E-06 0.199562E-05 -0.845093E-06 + Pulay + GGA : 0.228484E-01 0.151733E-01 0.196090E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.146568E-03 0.163785E-03 0.583030E-01 + atom # 309 + Hellmann-Feynman : -0.158362E+00 -0.912406E-01 0.187031E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248102E-03 0.124143E-03 0.539592E-02 + Hartree pot. SCF incomplete : -0.543236E-06 -0.290741E-06 0.143490E-05 + Pulay + GGA : 0.152911E+00 0.880944E-01 -0.188033E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.520387E-02 -0.302230E-02 -0.461743E-02 + atom # 310 + Hellmann-Feynman : -0.102585E+00 -0.877131E-01 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.607332E-03 0.357391E-03 -0.201446E-02 + Hartree pot. SCF incomplete : -0.183055E-05 -0.336924E-05 -0.428316E-05 + Pulay + GGA : 0.989993E-01 0.835572E-01 -0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.298033E-02 -0.380187E-02 -0.679467E-01 + atom # 311 + Hellmann-Feynman : -0.157552E-01 -0.912885E-02 -0.154603E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141808E-04 0.921438E-05 -0.862949E-04 + Hartree pot. SCF incomplete : 0.756505E-06 0.386742E-06 -0.157204E-06 + Pulay + GGA : 0.156799E-01 0.908849E-02 0.154341E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.602921E-04 -0.307677E-04 -0.348321E-03 + atom # 312 + Hellmann-Feynman : -0.684367E-01 0.161205E-01 -0.156865E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147842E-05 -0.516937E-05 -0.154497E-02 + Hartree pot. SCF incomplete : 0.728865E-06 -0.147699E-05 0.386125E-05 + Pulay + GGA : 0.663068E-01 -0.148149E-01 0.129993E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.213069E-02 0.129893E-02 -0.284134E-01 + atom # 313 + Hellmann-Feynman : -0.533951E-01 -0.353111E-01 -0.667592E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233420E-05 0.120255E-05 0.223703E-05 + Hartree pot. SCF incomplete : -0.258770E-07 0.738050E-06 -0.603965E-05 + Pulay + GGA : 0.516258E-01 0.357460E-01 0.625569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.176693E-02 0.436874E-03 -0.420272E-01 + atom # 314 + Hellmann-Feynman : -0.640600E-01 -0.368848E-01 0.567208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985595E-05 0.554891E-05 0.101372E-03 + Hartree pot. SCF incomplete : 0.399927E-06 0.272186E-06 0.117855E-06 + Pulay + GGA : 0.639051E-01 0.367995E-01 -0.567076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.144646E-03 -0.794053E-04 0.233401E-03 + atom # 315 + Hellmann-Feynman : -0.613192E-02 0.255303E-02 0.463949E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.624295E-05 -0.934374E-06 0.209668E-03 + Hartree pot. SCF incomplete : 0.577721E-05 -0.100574E-04 0.305479E-05 + Pulay + GGA : 0.608603E-02 -0.257190E-02 -0.464076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.463551E-04 -0.298600E-04 0.854401E-04 + atom # 316 + Hellmann-Feynman : -0.318546E-02 -0.599551E-01 -0.454209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498283E-05 -0.110876E-05 -0.120529E-03 + Hartree pot. SCF incomplete : 0.126897E-05 -0.148083E-05 -0.390642E-05 + Pulay + GGA : 0.307902E-02 0.598083E-01 0.453831E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.100194E-03 -0.149451E-03 -0.502567E-03 + atom # 317 + Hellmann-Feynman : 0.997890E-01 0.576379E-01 0.699702E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.459603E-04 0.262191E-04 0.321983E-03 + Hartree pot. SCF incomplete : -0.164137E-05 -0.902084E-06 0.173830E-05 + Pulay + GGA : -0.996093E-01 -0.575344E-01 -0.700206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.224049E-03 0.128839E-03 -0.180269E-03 + atom # 318 + Hellmann-Feynman : -0.124129E-01 -0.969543E-01 -0.537235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145233E-04 -0.478132E-05 -0.260610E-03 + Hartree pot. SCF incomplete : 0.899278E-06 0.496694E-06 -0.454464E-06 + Pulay + GGA : 0.123207E-01 0.968227E-01 0.537098E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.105857E-03 -0.135869E-03 -0.398380E-03 + atom # 319 + Hellmann-Feynman : 0.155050E-01 -0.111743E+00 0.151860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849865E-05 -0.165275E-04 -0.129162E-03 + Hartree pot. SCF incomplete : -0.728153E-06 -0.600568E-06 -0.141748E-05 + Pulay + GGA : -0.156006E-01 0.111586E+00 -0.151992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.878594E-04 -0.174501E-03 -0.262488E-03 + atom # 320 + Hellmann-Feynman : 0.314665E-01 0.181116E-01 -0.141274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284047E-04 0.549570E-04 0.667221E-02 + Hartree pot. SCF incomplete : -0.310504E-05 -0.178847E-05 -0.281212E-05 + Pulay + GGA : -0.310778E-01 -0.178845E-01 0.142091E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.413994E-03 0.280224E-03 0.883417E-01 + atom # 321 + Hellmann-Feynman : 0.625977E-01 0.784669E-01 0.244164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432754E-04 0.832965E-04 0.206714E-02 + Hartree pot. SCF incomplete : 0.238199E-06 0.136231E-05 0.537510E-05 + Pulay + GGA : -0.625845E-01 -0.784204E-01 -0.248965E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.566368E-04 0.131118E-03 -0.272885E-02 + atom # 322 + Hellmann-Feynman : 0.702590E-01 0.721054E-01 -0.211084E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119613E-02 0.417945E-03 -0.698240E-02 + Hartree pot. SCF incomplete : 0.523907E-06 -0.109201E-05 -0.163250E-05 + Pulay + GGA : -0.687449E-01 -0.724668E-01 0.217572E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.318517E-03 0.554659E-04 0.578935E-01 + atom # 323 + Hellmann-Feynman : -0.154781E-01 -0.640439E-02 0.191205E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132015E-03 -0.203299E-03 0.534240E-02 + Hartree pot. SCF incomplete : 0.106014E-05 -0.278664E-05 0.180094E-05 + Pulay + GGA : 0.151836E-01 0.675762E-02 -0.192078E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.161502E-03 0.147143E-03 -0.339036E-02 + atom # 324 + Hellmann-Feynman : -0.127485E+00 -0.447806E-01 0.143623E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648822E-03 0.285533E-03 -0.201570E-02 + Hartree pot. SCF incomplete : -0.386721E-05 0.675782E-07 -0.421541E-05 + Pulay + GGA : 0.122098E+00 0.437438E-01 -0.144282E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.474173E-02 -0.751249E-03 -0.679463E-01 + atom # 325 + Hellmann-Feynman : 0.465435E-01 -0.401598E-01 -0.145489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.191242E-06 -0.866874E-05 -0.801443E-04 + Hartree pot. SCF incomplete : 0.563425E-05 -0.237168E-05 -0.271525E-05 + Pulay + GGA : -0.465556E-01 0.401745E-01 0.145368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.623797E-05 0.367443E-05 -0.203876E-03 + atom # 326 + Hellmann-Feynman : -0.201723E-01 -0.673055E-01 -0.156659E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.540574E-05 0.166790E-05 -0.154500E-02 + Hartree pot. SCF incomplete : -0.925576E-06 0.137913E-05 0.379849E-05 + Pulay + GGA : 0.202810E-01 0.647503E-01 0.129794E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.102381E-03 -0.255213E-02 -0.284059E-01 + atom # 327 + Hellmann-Feynman : -0.574949E-01 -0.285302E-01 -0.667434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.872534E-06 0.364451E-05 0.225601E-05 + Hartree pot. SCF incomplete : 0.714603E-06 -0.377985E-06 -0.609211E-05 + Pulay + GGA : 0.569909E-01 0.267693E-01 0.625420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.502416E-03 -0.175755E-02 -0.420176E-01 + atom # 328 + Hellmann-Feynman : -0.441337E-02 -0.350963E-01 0.537091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171240E-04 -0.987006E-05 0.880849E-04 + Hartree pot. SCF incomplete : -0.144640E-05 0.321611E-05 -0.204298E-05 + Pulay + GGA : 0.430353E-02 0.351417E-01 -0.536705E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.128412E-03 0.388025E-04 0.471405E-03 + atom # 329 + Hellmann-Feynman : -0.831576E-03 -0.642084E-02 0.463963E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.437219E-05 -0.423625E-05 0.209510E-03 + Hartree pot. SCF incomplete : -0.583989E-05 0.100047E-04 0.295914E-05 + Pulay + GGA : 0.785898E-03 0.640371E-02 -0.464085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.558904E-04 -0.113594E-04 0.903941E-04 + atom # 330 + Hellmann-Feynman : -0.536437E-01 0.273072E-01 -0.454232E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162044E-05 0.481139E-05 -0.120502E-03 + Hartree pot. SCF incomplete : -0.603580E-06 0.179051E-05 -0.396630E-05 + Pulay + GGA : 0.534549E-01 -0.273120E-01 0.453850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.187829E-03 0.175075E-05 -0.506326E-03 + atom # 331 + Hellmann-Feynman : 0.122585E+00 -0.684615E-02 0.592690E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622651E-05 -0.774321E-05 0.255624E-03 + Hartree pot. SCF incomplete : 0.197637E-06 -0.107747E-06 0.242851E-05 + Pulay + GGA : -0.122511E+00 0.672204E-02 -0.593327E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.803985E-04 -0.131964E-03 -0.378505E-03 + atom # 332 + Hellmann-Feynman : -0.901945E-01 0.378653E-01 -0.537225E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113730E-04 -0.113131E-04 -0.261158E-03 + Hartree pot. SCF incomplete : 0.921712E-06 0.535326E-06 -0.436682E-06 + Pulay + GGA : 0.900311E-01 -0.378727E-01 0.537085E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.173843E-03 -0.181723E-04 -0.401215E-03 + atom # 333 + Hellmann-Feynman : -0.892574E-01 0.694018E-01 0.151806E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.983373E-05 0.141832E-04 -0.130012E-03 + Hartree pot. SCF incomplete : -0.918077E-06 -0.343146E-06 -0.140424E-05 + Pulay + GGA : 0.890632E-01 -0.694046E-01 -0.151948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.204997E-03 0.110426E-04 -0.273254E-03 + atom # 334 + Hellmann-Feynman : 0.101025E+00 0.332804E-01 -0.141889E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264131E-04 0.121704E-03 0.634125E-02 + Hartree pot. SCF incomplete : -0.109372E-06 -0.148199E-05 -0.418381E-05 + Pulay + GGA : -0.100686E+00 -0.334361E-01 0.142712E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.365313E-03 -0.354608E-04 0.886084E-01 + atom # 335 + Hellmann-Feynman : 0.994195E-01 0.150145E-01 0.244132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.942869E-04 -0.212149E-05 0.206708E-02 + Hartree pot. SCF incomplete : 0.127618E-05 -0.471331E-06 0.534534E-05 + Pulay + GGA : -0.993891E-01 -0.150112E-01 -0.248924E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.125951E-03 0.715320E-06 -0.271963E-02 + atom # 336 + Hellmann-Feynman : 0.978263E-01 0.245377E-01 -0.211076E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256741E-03 -0.121637E-02 -0.696544E-02 + Hartree pot. SCF incomplete : -0.683316E-06 0.101774E-05 -0.160886E-05 + Pulay + GGA : -0.973373E-01 -0.231263E-01 0.217560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.231583E-03 0.195995E-03 0.578785E-01 + atom # 337 + Hellmann-Feynman : -0.821559E-01 -0.163256E-01 0.190607E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298035E-03 -0.258895E-03 0.524448E-02 + Hartree pot. SCF incomplete : -0.557400E-06 0.856184E-07 0.204131E-05 + Pulay + GGA : 0.783189E-01 0.166204E-01 -0.191617E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.353952E-02 0.360367E-04 -0.485723E-02 + atom # 338 + Hellmann-Feynman : -0.150287E+00 -0.210242E-01 0.144425E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.708818E-03 -0.209595E-03 -0.123450E-02 + Hartree pot. SCF incomplete : -0.317028E-05 0.122689E-05 -0.508691E-05 + Pulay + GGA : 0.143374E+00 0.205682E-01 -0.145044E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.620729E-02 -0.664411E-03 -0.631679E-01 + atom # 339 + Hellmann-Feynman : -0.260305E-02 -0.619086E-01 -0.198361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110791E-05 0.152182E-04 -0.100573E-03 + Hartree pot. SCF incomplete : 0.654377E-05 -0.375529E-05 -0.364859E-05 + Pulay + GGA : 0.251410E-02 0.619566E-01 0.198261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.812909E-04 0.594278E-04 -0.204304E-03 + atom # 340 + Hellmann-Feynman : -0.560716E-01 -0.281028E-02 -0.206661E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246969E-04 0.167002E-04 -0.153359E-02 + Hartree pot. SCF incomplete : -0.204059E-06 -0.468320E-06 0.381010E-05 + Pulay + GGA : 0.543220E-01 0.324755E-02 0.176310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.177446E-02 0.453502E-03 -0.318811E-01 + atom # 341 + Hellmann-Feynman : -0.538362E-01 -0.117299E-01 -0.646487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262208E-04 0.130048E-04 -0.500469E-05 + Hartree pot. SCF incomplete : -0.787354E-06 -0.419663E-06 -0.532607E-05 + Pulay + GGA : 0.521978E-01 0.109587E-01 0.605208E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.166539E-02 -0.758658E-03 -0.412894E-01 + atom # 342 + Hellmann-Feynman : -0.732410E-02 -0.476716E-01 0.436208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634540E-05 0.665685E-05 0.119920E-03 + Hartree pot. SCF incomplete : -0.107583E-05 -0.768085E-07 -0.244933E-05 + Pulay + GGA : 0.718288E-02 0.476882E-01 -0.435676E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.135955E-03 0.230978E-04 0.649893E-03 + atom # 343 + Hellmann-Feynman : 0.116442E-01 -0.980091E-02 0.453127E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119757E-04 0.113063E-04 0.174094E-03 + Hartree pot. SCF incomplete : 0.550107E-05 -0.213032E-05 0.139076E-05 + Pulay + GGA : -0.117758E-01 0.988149E-02 -0.453100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.114115E-03 0.897577E-04 0.202591E-03 + atom # 344 + Hellmann-Feynman : 0.162166E-01 -0.636209E-01 -0.486506E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801156E-05 0.115917E-04 -0.122653E-03 + Hartree pot. SCF incomplete : -0.379138E-05 0.165126E-05 -0.364627E-05 + Pulay + GGA : -0.163752E-01 0.636007E-01 0.486207E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.154469E-03 -0.690950E-05 -0.425306E-03 + atom # 345 + Hellmann-Feynman : 0.748555E-01 -0.999908E-02 0.755756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236570E-04 -0.117382E-04 0.229396E-03 + Hartree pot. SCF incomplete : -0.179940E-05 0.250364E-07 0.304966E-05 + Pulay + GGA : -0.749715E-01 0.100160E-01 -0.756384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.141479E-03 0.520414E-05 -0.395636E-03 + atom # 346 + Hellmann-Feynman : -0.530115E-01 -0.206927E-01 -0.490942E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115065E-04 -0.124196E-05 -0.230154E-03 + Hartree pot. SCF incomplete : 0.265468E-06 0.285205E-06 -0.145411E-05 + Pulay + GGA : 0.527782E-01 0.207131E-01 0.490967E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.221587E-03 0.194048E-04 -0.207228E-03 + atom # 347 + Hellmann-Feynman : 0.443962E-02 -0.275064E-01 0.182419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124485E-04 -0.112716E-05 -0.173558E-03 + Hartree pot. SCF incomplete : -0.374712E-06 0.864175E-06 -0.278796E-05 + Pulay + GGA : -0.453341E-02 0.275327E-01 -0.182707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.106612E-03 0.260130E-04 -0.464007E-03 + atom # 348 + Hellmann-Feynman : 0.112825E+00 -0.571691E-01 -0.142298E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123527E-03 -0.157118E-02 0.909497E-02 + Hartree pot. SCF incomplete : -0.245299E-05 -0.155038E-05 -0.217256E-05 + Pulay + GGA : -0.113745E+00 0.588361E-01 0.143082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.798973E-03 0.942046E-04 0.875322E-01 + atom # 349 + Hellmann-Feynman : 0.204002E+00 0.106410E-01 0.266476E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117277E-04 0.155209E-04 0.184219E-02 + Hartree pot. SCF incomplete : 0.169477E-05 -0.261837E-06 0.582034E-05 + Pulay + GGA : -0.203822E+00 -0.106584E-01 -0.271228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.169713E-03 -0.207525E-05 -0.290415E-02 + atom # 350 + Hellmann-Feynman : 0.247129E+00 -0.269409E-01 -0.198284E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574985E-03 -0.181991E-02 -0.845428E-02 + Hartree pot. SCF incomplete : 0.407195E-06 -0.184067E-05 -0.922663E-06 + Pulay + GGA : -0.248214E+00 0.292335E-01 0.204760E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.509042E-03 0.470903E-03 0.563086E-01 + atom # 351 + Hellmann-Feynman : 0.599566E-02 -0.335970E-02 0.181902E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145111E-03 -0.102610E-03 0.546502E-02 + Hartree pot. SCF incomplete : -0.737614E-07 0.541369E-06 0.142750E-05 + Pulay + GGA : -0.708188E-02 0.398730E-02 -0.182860E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.941181E-03 0.525530E-03 -0.411543E-02 + atom # 352 + Hellmann-Feynman : -0.839512E-01 0.484948E-01 0.144351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433279E-03 -0.290453E-03 -0.232307E-02 + Hartree pot. SCF incomplete : -0.629829E-06 0.342684E-06 -0.570309E-05 + Pulay + GGA : 0.798576E-01 -0.461304E-01 -0.144967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.366101E-02 0.207436E-02 -0.639217E-01 + atom # 353 + Hellmann-Feynman : -0.301024E-02 0.172115E-02 -0.156919E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231129E-05 0.197166E-05 -0.798527E-04 + Hartree pot. SCF incomplete : 0.343409E-05 0.232292E-05 -0.347995E-05 + Pulay + GGA : 0.295814E-02 -0.169275E-02 0.156995E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.509789E-04 0.326950E-04 -0.738551E-05 + atom # 354 + Hellmann-Feynman : -0.440060E-01 -0.323439E-01 -0.239296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116139E-04 -0.160166E-04 -0.152287E-02 + Hartree pot. SCF incomplete : 0.550689E-06 -0.295614E-06 0.255298E-05 + Pulay + GGA : 0.416389E-01 0.313029E-01 0.209088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.235493E-02 -0.105739E-02 -0.317283E-01 + atom # 355 + Hellmann-Feynman : 0.302869E-01 -0.175483E-01 -0.646181E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.658340E-05 -0.247316E-05 0.101985E-06 + Hartree pot. SCF incomplete : -0.248401E-05 -0.272243E-06 -0.709271E-06 + Pulay + GGA : -0.294811E-01 0.170683E-01 0.603491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.809885E-03 -0.482708E-03 -0.426907E-01 + atom # 356 + Hellmann-Feynman : 0.791920E-01 -0.455957E-01 0.437329E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590666E-05 -0.393759E-05 0.730547E-04 + Hartree pot. SCF incomplete : -0.699651E-05 -0.268319E-05 -0.103360E-04 + Pulay + GGA : -0.791733E-01 0.456039E-01 -0.436323E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.176302E-04 0.158325E-05 0.106809E-02 + atom # 357 + Hellmann-Feynman : -0.137346E-02 -0.410961E-01 0.472892E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.894190E-05 -0.118104E-04 0.187871E-03 + Hartree pot. SCF incomplete : -0.445018E-06 0.215445E-05 0.374545E-05 + Pulay + GGA : 0.128922E-02 0.411639E-01 -0.472527E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.757403E-04 0.581400E-04 0.557031E-03 + atom # 358 + Hellmann-Feynman : -0.109916E-01 0.612936E-02 -0.394234E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149081E-04 -0.900621E-05 -0.112425E-03 + Hartree pot. SCF incomplete : 0.400427E-05 0.339947E-05 -0.110702E-05 + Pulay + GGA : 0.108545E-01 -0.605403E-02 0.394389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.118217E-03 0.697207E-04 0.416040E-04 + atom # 359 + Hellmann-Feynman : -0.882368E-02 0.496597E-02 0.617883E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405438E-05 0.447424E-05 0.365968E-03 + Hartree pot. SCF incomplete : 0.578684E-06 -0.277029E-06 0.827553E-06 + Pulay + GGA : 0.884882E-02 -0.498192E-02 -0.617721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.216578E-04 -0.117519E-04 0.528831E-03 + atom # 360 + Hellmann-Feynman : -0.595382E-02 -0.253398E-01 -0.424056E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527719E-05 0.124570E-04 -0.238867E-03 + Hartree pot. SCF incomplete : 0.839817E-06 -0.309610E-06 0.121994E-05 + Pulay + GGA : 0.590231E-02 0.253573E-01 0.424710E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.453965E-04 0.297113E-04 0.416053E-03 + atom # 361 + Hellmann-Feynman : 0.341535E-01 -0.197674E-01 0.133515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271695E-05 -0.252947E-05 -0.200728E-03 + Hartree pot. SCF incomplete : 0.591779E-06 0.529609E-06 -0.164025E-06 + Pulay + GGA : -0.341327E-01 0.197662E-01 -0.133024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.241261E-04 -0.320745E-05 0.289849E-03 + atom # 362 + Hellmann-Feynman : 0.766832E-01 -0.445096E-01 -0.144222E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456919E-03 -0.225634E-03 0.570758E-02 + Hartree pot. SCF incomplete : 0.292308E-06 -0.186049E-06 -0.544438E-05 + Pulay + GGA : -0.769409E-01 0.446373E-01 0.145055E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.199522E-03 -0.981144E-04 0.889901E-01 + atom # 363 + Hellmann-Feynman : 0.587702E-01 -0.382362E-01 0.241301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.392003E-04 0.279900E-04 0.204511E-02 + Hartree pot. SCF incomplete : 0.174663E-05 -0.155459E-07 0.444487E-05 + Pulay + GGA : -0.587411E-01 0.380291E-01 -0.245636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.700578E-04 -0.179123E-03 -0.228539E-02 + atom # 364 + Hellmann-Feynman : 0.404823E-01 -0.237054E-01 -0.184170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115079E-02 -0.642221E-03 -0.746824E-02 + Hartree pot. SCF incomplete : -0.964672E-06 0.790103E-06 -0.178306E-05 + Pulay + GGA : -0.413485E-01 0.241945E-01 0.190753E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.283627E-03 -0.152340E-03 0.583663E-01 + atom # 365 + Hellmann-Feynman : 0.578932E-05 0.713265E-02 0.181893E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177182E-07 0.148904E-03 0.546534E-02 + Hartree pot. SCF incomplete : 0.502632E-06 -0.381010E-06 0.144153E-05 + Pulay + GGA : -0.656644E-05 -0.839054E-02 -0.182852E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.292210E-06 -0.110937E-02 -0.412126E-02 + atom # 366 + Hellmann-Feynman : 0.252119E-01 0.145668E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201801E-03 0.752456E-04 -0.304428E-02 + Hartree pot. SCF incomplete : 0.163254E-05 0.908869E-06 -0.696939E-05 + Pulay + GGA : -0.249827E-01 -0.144390E-01 -0.144710E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.432729E-03 0.203891E-03 -0.655285E-01 + atom # 367 + Hellmann-Feynman : -0.189222E-04 -0.355339E-02 -0.156741E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248010E-08 -0.188148E-05 -0.798506E-04 + Hartree pot. SCF incomplete : 0.302646E-05 0.211803E-05 -0.338901E-05 + Pulay + GGA : 0.157202E-04 0.349822E-02 0.156816E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.173129E-06 -0.549373E-04 -0.789860E-05 + atom # 368 + Hellmann-Feynman : 0.110824E-04 0.855788E-04 -0.227647E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.482813E-08 0.251876E-06 -0.150925E-02 + Hartree pot. SCF incomplete : -0.504778E-06 -0.301362E-06 0.323612E-05 + Pulay + GGA : -0.110129E-04 -0.127016E-03 0.200645E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.440154E-06 -0.414868E-04 -0.285084E-01 + atom # 369 + Hellmann-Feynman : 0.508737E-01 0.294027E-01 -0.614583E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349290E-05 -0.669788E-06 -0.520847E-05 + Hartree pot. SCF incomplete : -0.311617E-05 -0.184216E-05 0.155960E-05 + Pulay + GGA : -0.498110E-01 -0.287965E-01 0.575971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.105614E-02 0.603663E-03 -0.386163E-01 + atom # 370 + Hellmann-Feynman : 0.171270E-04 0.914370E-01 0.437380E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.563314E-07 0.691711E-05 0.738715E-04 + Hartree pot. SCF incomplete : -0.580789E-05 -0.467767E-05 -0.102538E-04 + Pulay + GGA : -0.719826E-05 -0.914035E-01 -0.436372E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.406451E-05 0.357159E-04 0.107140E-02 + atom # 371 + Hellmann-Feynman : -0.201858E-05 0.954229E-04 0.369106E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402649E-07 0.308951E-06 0.180705E-03 + Hartree pot. SCF incomplete : 0.168950E-04 0.663059E-05 0.138488E-05 + Pulay + GGA : -0.168403E-04 -0.977931E-04 -0.368701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.200414E-05 0.456932E-05 0.587121E-03 + atom # 372 + Hellmann-Feynman : 0.127184E-01 0.735814E-02 -0.387516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.983633E-05 -0.572204E-05 -0.127437E-03 + Hartree pot. SCF incomplete : 0.778532E-05 0.442324E-05 0.905940E-06 + Pulay + GGA : -0.128094E-01 -0.740109E-02 0.387877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.929764E-04 -0.442446E-04 0.234591E-03 + atom # 373 + Hellmann-Feynman : -0.107471E-05 -0.101679E-01 0.617809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.509289E-07 -0.458242E-05 0.364987E-03 + Hartree pot. SCF incomplete : 0.542468E-07 0.643965E-06 0.836311E-06 + Pulay + GGA : 0.389140E-05 0.102129E-01 -0.617658E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.282001E-05 0.410844E-04 0.516607E-03 + atom # 374 + Hellmann-Feynman : -0.212025E-04 -0.862171E-04 -0.384817E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336196E-07 -0.579495E-06 -0.215616E-03 + Hartree pot. SCF incomplete : 0.103900E-05 0.601868E-06 0.211948E-05 + Pulay + GGA : 0.231999E-04 0.964538E-04 0.385676E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : 0.300284E-05 0.102591E-04 0.645838E-03 + atom # 375 + Hellmann-Feynman : 0.176978E-01 0.100628E-01 0.140809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144193E-04 -0.930847E-05 -0.129408E-03 + Hartree pot. SCF incomplete : -0.842056E-06 -0.508711E-06 0.560383E-06 + Pulay + GGA : -0.176625E-01 -0.100280E-01 -0.139927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.200608E-04 0.249776E-04 0.753078E-03 + atom # 376 + Hellmann-Feynman : -0.112678E-03 0.886268E-01 -0.144224E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.776465E-07 0.569834E-03 0.571103E-02 + Hartree pot. SCF incomplete : -0.116849E-07 0.350692E-06 -0.541324E-05 + Pulay + GGA : 0.456753E-04 -0.888558E-01 0.145057E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.669368E-04 0.341251E-03 0.889768E-01 + atom # 377 + Hellmann-Feynman : -0.106862E-04 -0.227829E-03 0.330544E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224624E-06 0.300958E-05 0.208674E-02 + Hartree pot. SCF incomplete : 0.451780E-06 0.243478E-06 0.428328E-05 + Pulay + GGA : 0.124932E-04 0.220605E-03 -0.334392E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : 0.203413E-05 -0.397099E-05 -0.175649E-02 + atom # 378 + Hellmann-Feynman : 0.108770E-01 0.596282E-02 -0.179249E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189892E-03 0.125981E-03 -0.654861E-02 + Hartree pot. SCF incomplete : 0.226404E-06 0.127799E-06 0.233805E-05 + Pulay + GGA : -0.107537E-01 -0.595677E-02 0.185805E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.313369E-03 0.132167E-03 0.590152E-01 + atom # 379 + Hellmann-Feynman : -0.554023E-01 -0.626978E-01 0.190623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590098E-04 0.359135E-03 0.524393E-02 + Hartree pot. SCF incomplete : -0.286065E-06 -0.520921E-06 0.198412E-05 + Pulay + GGA : 0.537356E-01 0.592265E-01 -0.191633E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.172600E-02 -0.311270E-02 -0.485819E-02 + atom # 380 + Hellmann-Feynman : -0.229780E-04 -0.966224E-01 0.144354E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.302070E-07 0.459133E-03 -0.232265E-02 + Hartree pot. SCF incomplete : -0.324246E-07 -0.703100E-06 -0.578993E-05 + Pulay + GGA : 0.229081E-04 0.918919E-01 -0.144970E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : -0.720608E-07 -0.427206E-02 -0.639103E-01 + atom # 381 + Hellmann-Feynman : -0.551316E-01 0.287121E-01 -0.198321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130228E-04 -0.522317E-05 -0.100546E-03 + Hartree pot. SCF incomplete : -0.498546E-07 0.760067E-05 -0.367067E-05 + Pulay + GGA : 0.551289E-01 -0.288111E-01 0.198221E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.101896E-04 -0.966732E-04 -0.204773E-03 + atom # 382 + Hellmann-Feynman : -0.499876E-01 -0.218611E-01 -0.239347E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819999E-05 0.184173E-04 -0.152277E-02 + Hartree pot. SCF incomplete : 0.610122E-07 0.596383E-06 0.261664E-05 + Pulay + GGA : 0.479361E-01 0.202692E-01 0.209135E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.205967E-02 -0.157295E-02 -0.317319E-01 + atom # 383 + Hellmann-Feynman : -0.188188E-04 0.351636E-01 -0.646267E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.737645E-08 0.903949E-05 0.197728E-06 + Hartree pot. SCF incomplete : -0.140078E-05 -0.203342E-05 -0.643603E-06 + Pulay + GGA : 0.180235E-04 -0.342360E-01 0.603576E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.220348E-05 0.934585E-03 -0.426917E-01 + atom # 384 + Hellmann-Feynman : -0.450815E-01 0.174831E-01 0.436185E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922509E-05 0.310245E-05 0.121096E-03 + Hartree pot. SCF incomplete : -0.566157E-06 -0.868089E-06 -0.247633E-05 + Pulay + GGA : 0.450191E-01 -0.175982E-01 -0.435648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.537349E-04 -0.112831E-03 0.655046E-03 + atom # 385 + Hellmann-Feynman : -0.363466E-01 0.194149E-01 0.472837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594190E-05 0.141218E-04 0.188127E-03 + Hartree pot. SCF incomplete : 0.191119E-05 0.126239E-06 0.366805E-05 + Pulay + GGA : 0.363597E-01 -0.195156E-01 -0.472471E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.909876E-05 -0.864165E-04 0.558095E-03 + atom # 386 + Hellmann-Feynman : -0.287640E-04 -0.127723E-01 -0.394264E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136162E-07 0.177830E-04 -0.111854E-03 + Hartree pot. SCF incomplete : 0.493555E-05 0.170154E-05 -0.110276E-05 + Pulay + GGA : 0.219852E-04 0.126311E-01 0.394423E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.182962E-05 -0.121743E-03 0.460438E-04 + atom # 387 + Hellmann-Feynman : 0.287963E-01 0.698356E-01 0.755725E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227772E-04 -0.135982E-04 0.229143E-03 + Hartree pot. SCF incomplete : -0.885801E-06 -0.163143E-05 0.298229E-05 + Pulay + GGA : -0.288478E-01 -0.698667E-01 -0.756350E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.751681E-04 -0.462742E-04 -0.392714E-03 + atom # 388 + Hellmann-Feynman : -0.250081E-01 0.758076E-02 -0.424036E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138082E-04 -0.225615E-05 -0.239119E-03 + Hartree pot. SCF incomplete : 0.914655E-07 0.896516E-06 0.125182E-05 + Pulay + GGA : 0.249923E-01 -0.760488E-02 0.424694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.195571E-05 -0.254842E-04 0.420801E-03 + atom # 389 + Hellmann-Feynman : -0.526531E-05 0.394731E-01 0.133509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280206E-07 0.322044E-05 -0.200104E-03 + Hartree pot. SCF incomplete : 0.733143E-06 0.318161E-06 -0.136249E-06 + Pulay + GGA : 0.639387E-05 -0.394165E-01 -0.133024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.183368E-05 0.602078E-04 0.284463E-03 + atom # 390 + Hellmann-Feynman : 0.708981E-02 0.126623E+00 -0.142299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134930E-02 0.977007E-03 0.912086E-02 + Hartree pot. SCF incomplete : -0.256891E-05 -0.137484E-05 -0.207119E-05 + Pulay + GGA : -0.612859E-02 -0.128298E+00 0.143082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.390644E-03 -0.698812E-03 0.874709E-01 + atom # 391 + Hellmann-Feynman : -0.343121E-02 0.696802E-01 0.241391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.399380E-04 0.205425E-04 0.204308E-02 + Hartree pot. SCF incomplete : 0.841564E-06 0.152296E-05 0.441083E-05 + Pulay + GGA : 0.324157E-02 -0.695071E-01 -0.245717E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.148866E-03 0.195172E-03 -0.227811E-02 + atom # 392 + Hellmann-Feynman : 0.101341E-03 0.463996E-01 -0.184170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.505117E-06 0.133690E-02 -0.746638E-02 + Hartree pot. SCF incomplete : 0.204291E-06 -0.126775E-05 -0.175069E-05 + Pulay + GGA : -0.695508E-04 -0.474463E-01 0.190759E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.324995E-04 0.288916E-03 0.584208E-01 + atom # 393 + Hellmann-Feynman : -0.474238E-01 -0.143631E+00 0.197624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.915519E-04 0.252605E-03 0.489694E-02 + Hartree pot. SCF incomplete : 0.123698E-06 0.208399E-06 0.600259E-05 + Pulay + GGA : 0.450997E-01 0.137528E+00 -0.198551E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.223245E-02 -0.585015E-02 -0.437301E-02 + atom # 394 + Hellmann-Feynman : -0.932705E-01 -0.119507E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208514E-03 0.656818E-03 -0.123448E-02 + Hartree pot. SCF incomplete : -0.558671E-06 -0.332810E-05 -0.500602E-05 + Pulay + GGA : 0.894248E-01 0.113737E+00 -0.145041E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.363772E-02 -0.511704E-02 -0.631839E-01 + atom # 395 + Hellmann-Feynman : 0.528727E-01 -0.523986E-01 -0.107281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238936E-04 0.905739E-06 -0.983793E-04 + Hartree pot. SCF incomplete : -0.359333E-06 0.766807E-06 -0.296739E-06 + Pulay + GGA : -0.528618E-01 0.523212E-01 0.107156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.133010E-04 -0.757273E-04 -0.223980E-03 + atom # 396 + Hellmann-Feynman : -0.302840E-01 -0.470817E-01 -0.206663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189134E-05 -0.294317E-04 -0.153360E-02 + Hartree pot. SCF incomplete : -0.508805E-06 0.104534E-06 0.383217E-05 + Pulay + GGA : 0.298340E-01 0.452896E-01 0.176310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.448603E-03 -0.182141E-02 -0.318829E-01 + atom # 397 + Hellmann-Feynman : -0.371085E-01 -0.406544E-01 -0.646585E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301605E-05 -0.268970E-04 -0.462533E-05 + Hartree pot. SCF incomplete : -0.799912E-06 -0.445896E-06 -0.524503E-05 + Pulay + GGA : 0.356317E-01 0.396064E-01 0.605303E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.148059E-02 -0.107533E-02 -0.412921E-01 + atom # 398 + Hellmann-Feynman : 0.847607E-01 -0.219316E-01 0.496891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351023E-05 0.486274E-05 0.114939E-03 + Hartree pot. SCF incomplete : 0.338683E-06 0.198530E-05 0.263465E-06 + Pulay + GGA : -0.848656E-01 0.217674E-01 -0.496849E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.108052E-03 -0.157289E-03 0.157886E-03 + atom # 399 + Hellmann-Feynman : -0.256357E-02 0.151471E-01 0.453098E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153345E-04 0.573487E-05 0.174033E-03 + Hartree pot. SCF incomplete : 0.854620E-06 0.608417E-05 0.123423E-05 + Pulay + GGA : 0.256633E-02 -0.152944E-01 -0.453075E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.189493E-04 -0.135472E-03 0.198768E-03 + atom # 400 + Hellmann-Feynman : -0.472012E-01 0.459906E-01 -0.486353E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138711E-04 0.187730E-05 -0.121791E-03 + Hartree pot. SCF incomplete : -0.391574E-06 -0.410733E-05 -0.368524E-05 + Pulay + GGA : 0.471023E-01 -0.461073E-01 0.486055E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.854972E-04 -0.118934E-03 -0.423139E-03 + atom # 401 + Hellmann-Feynman : -0.689774E-01 0.659446E-01 0.781177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201924E-04 0.243036E-04 0.347888E-03 + Hartree pot. SCF incomplete : 0.275971E-06 -0.104592E-05 0.490321E-05 + Pulay + GGA : 0.689335E-01 -0.659662E-01 -0.782269E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.234022E-04 0.168039E-05 -0.739586E-03 + atom # 402 + Hellmann-Feynman : -0.442455E-01 -0.354288E-01 -0.491013E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.613581E-05 0.107775E-04 -0.229110E-03 + Hartree pot. SCF incomplete : 0.419289E-06 0.527152E-07 -0.142064E-05 + Pulay + GGA : 0.441360E-01 0.352347E-01 0.491049E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.102873E-03 -0.183305E-03 -0.194713E-03 + atom # 403 + Hellmann-Feynman : -0.217224E-01 0.178668E-01 0.182426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508423E-05 -0.902586E-05 -0.171313E-03 + Hartree pot. SCF incomplete : 0.556715E-06 -0.792058E-06 -0.282985E-05 + Pulay + GGA : 0.216917E-01 -0.179338E-01 -0.182686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.352191E-04 -0.768536E-04 -0.434151E-03 + atom # 404 + Hellmann-Feynman : 0.225065E+00 0.344080E+00 -0.145604E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326921E-03 0.208496E-02 0.447290E-02 + Hartree pot. SCF incomplete : -0.162982E-05 -0.155187E-05 -0.922438E-06 + Pulay + GGA : -0.229118E+00 -0.351839E+00 0.146386E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.438174E-02 -0.567523E-02 0.827117E-01 + atom # 405 + Hellmann-Feynman : 0.111293E+00 0.171498E+00 0.266489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496760E-05 -0.186055E-04 0.184015E-02 + Hartree pot. SCF incomplete : 0.603807E-06 0.158077E-05 0.585741E-05 + Pulay + GGA : -0.111207E+00 -0.171288E+00 -0.271253E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.906115E-04 0.193250E-03 -0.291771E-02 + atom # 406 + Hellmann-Feynman : 0.100371E+00 0.227158E+00 -0.198295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132196E-02 0.143927E-02 -0.849631E-02 + Hartree pot. SCF incomplete : -0.139231E-05 0.131312E-05 -0.910072E-06 + Pulay + GGA : -0.988491E-01 -0.229277E+00 0.204775E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.198886E-03 -0.678178E-03 0.563056E-01 + atom # 407 + Hellmann-Feynman : -0.148316E+00 0.309134E-01 0.197605E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281238E-03 -0.756413E-04 0.489721E-02 + Hartree pot. SCF incomplete : 0.167912E-06 0.273575E-07 0.596297E-05 + Pulay + GGA : 0.141867E+00 -0.298783E-01 -0.198532E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.616764E-02 0.959467E-03 -0.437495E-02 + atom # 408 + Hellmann-Feynman : -0.104040E+00 -0.600273E-01 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590262E-03 0.299767E-03 -0.998859E-03 + Hartree pot. SCF incomplete : 0.603776E-07 -0.299117E-07 -0.133915E-05 + Pulay + GGA : 0.986778E-01 0.569222E-01 -0.144518E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.477197E-02 -0.280532E-02 -0.621289E-01 + atom # 409 + Hellmann-Feynman : -0.189335E-01 0.718714E-01 -0.107209E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119913E-04 -0.198128E-04 -0.985057E-04 + Hartree pot. SCF incomplete : 0.555126E-06 -0.672544E-06 -0.369395E-06 + Pulay + GGA : 0.188689E-01 -0.718206E-01 0.107086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.760200E-04 0.303241E-04 -0.222009E-03 + atom # 410 + Hellmann-Feynman : -0.124358E+00 -0.719120E-01 -0.205827E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.209638E-07 0.224517E-06 -0.155010E-02 + Hartree pot. SCF incomplete : 0.242958E-06 0.915162E-07 0.194576E-05 + Pulay + GGA : 0.120538E+00 0.696631E-01 0.174254E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.382000E-02 -0.224850E-02 -0.331206E-01 + atom # 411 + Hellmann-Feynman : -0.890484E-02 -0.518079E-02 -0.645259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172843E-04 -0.866355E-05 -0.100401E-04 + Hartree pot. SCF incomplete : -0.187226E-05 -0.100925E-05 -0.470239E-05 + Pulay + GGA : 0.798151E-02 0.464128E-02 0.601510E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.942491E-03 -0.549185E-03 -0.437633E-01 + atom # 412 + Hellmann-Feynman : 0.233536E-01 0.844393E-01 0.496945E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195478E-05 -0.541676E-05 0.114369E-03 + Hartree pot. SCF incomplete : 0.188803E-05 -0.677621E-06 0.266481E-06 + Pulay + GGA : -0.235550E-01 -0.844358E-01 -0.496905E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.197642E-03 -0.260078E-05 0.155020E-03 + atom # 413 + Hellmann-Feynman : 0.105509E-02 0.577078E-03 0.453148E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.252194E-05 0.175611E-05 0.202538E-03 + Hartree pot. SCF incomplete : 0.117006E-05 0.637463E-06 0.384263E-05 + Pulay + GGA : -0.118288E-02 -0.640259E-03 -0.453196E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.124101E-03 -0.607868E-04 0.157498E-03 + atom # 414 + Hellmann-Feynman : 0.382808E-01 0.221731E-01 -0.505310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717284E-05 0.434819E-05 -0.139675E-03 + Hartree pot. SCF incomplete : -0.499777E-06 -0.394733E-06 -0.208690E-05 + Pulay + GGA : -0.384519E-01 -0.222626E-01 0.504733E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.164382E-03 -0.854786E-04 -0.718796E-03 + atom # 415 + Hellmann-Feynman : 0.225348E-01 -0.929241E-01 0.781342E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292056E-04 0.575004E-05 0.345470E-03 + Hartree pot. SCF incomplete : -0.776364E-06 0.791196E-06 0.494018E-05 + Pulay + GGA : -0.225842E-01 0.928736E-01 -0.782444E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.209519E-04 -0.439217E-04 -0.751897E-03 + atom # 416 + Hellmann-Feynman : -0.148474E-01 -0.856382E-02 -0.501718E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139090E-04 0.763916E-05 -0.247819E-03 + Hartree pot. SCF incomplete : 0.758359E-06 0.451004E-06 -0.548707E-06 + Pulay + GGA : 0.146230E-01 0.843701E-02 0.501433E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.209688E-03 -0.118721E-03 -0.533282E-03 + atom # 417 + Hellmann-Feynman : 0.525346E-01 0.304087E-01 0.927581E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168473E-04 0.100286E-04 -0.163195E-03 + Hartree pot. SCF incomplete : 0.196250E-06 0.111666E-06 -0.422754E-05 + Pulay + GGA : -0.525927E-01 -0.304529E-01 -0.933647E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.411011E-04 -0.340310E-04 -0.774077E-03 + atom # 418 + Hellmann-Feynman : 0.410498E+00 0.224992E-01 -0.145599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157967E-02 -0.125363E-02 0.448687E-02 + Hartree pot. SCF incomplete : -0.219207E-05 -0.625205E-06 -0.920232E-06 + Pulay + GGA : -0.419144E+00 -0.220336E-01 0.146382E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.706785E-02 -0.788657E-03 0.828002E-01 + atom # 419 + Hellmann-Feynman : 0.979482E-01 0.564608E-01 0.365108E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112940E-03 0.650443E-04 0.207933E-02 + Hartree pot. SCF incomplete : 0.123699E-05 0.737387E-06 0.484223E-05 + Pulay + GGA : -0.975395E-01 -0.562341E-01 -0.369560E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.522853E-03 0.292503E-03 -0.236794E-02 + atom # 420 + Hellmann-Feynman : 0.789879E+00 0.455747E+00 -0.120356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174274E-03 -0.785273E-04 -0.465958E-02 + Hartree pot. SCF incomplete : 0.857129E-06 0.508115E-06 -0.749297E-06 + Pulay + GGA : -0.790470E+00 -0.456149E+00 0.126242E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.764721E-03 -0.480183E-03 0.541994E-01 + atom # 421 + Hellmann-Feynman : -0.147305E+00 0.851358E-01 0.194704E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312748E-03 -0.199287E-03 0.487082E-02 + Hartree pot. SCF incomplete : 0.193514E-06 0.311608E-06 0.490228E-05 + Pulay + GGA : 0.140911E+00 -0.814440E-01 -0.195844E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.608178E-02 0.349282E-02 -0.652074E-02 + atom # 422 + Hellmann-Feynman : -0.833862E-01 0.481054E-01 0.146117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462903E-03 -0.308212E-03 0.513978E-03 + Hartree pot. SCF incomplete : -0.433744E-06 0.108055E-05 -0.428823E-05 + Pulay + GGA : 0.796485E-01 -0.459533E-01 -0.146691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.327516E-02 0.184491E-02 -0.569068E-01 + atom # 423 + Hellmann-Feynman : 0.111130E-02 -0.553708E-03 -0.840064E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277874E-04 0.167633E-04 -0.107069E-03 + Hartree pot. SCF incomplete : 0.838383E-06 0.790220E-06 0.266253E-06 + Pulay + GGA : -0.119148E-02 0.600825E-03 0.838983E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.107128E-03 0.646707E-04 -0.214892E-03 + atom # 424 + Hellmann-Feynman : -0.763205E-01 0.311821E-01 -0.183570E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192692E-04 -0.681292E-05 -0.154975E-02 + Hartree pot. SCF incomplete : -0.728333E-06 -0.133894E-05 0.134945E-05 + Pulay + GGA : 0.728605E-01 -0.304513E-01 0.151850E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.348004E-02 0.722628E-03 -0.332676E-01 + atom # 425 + Hellmann-Feynman : -0.791492E-01 0.455603E-01 -0.698756E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316231E-05 0.310960E-05 -0.200186E-04 + Hartree pot. SCF incomplete : -0.619288E-06 0.167043E-05 -0.284293E-05 + Pulay + GGA : 0.763915E-01 -0.439869E-01 0.653268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.276151E-02 0.157818E-02 -0.455102E-01 + atom # 426 + Hellmann-Feynman : 0.750314E-01 -0.433541E-01 0.515540E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961893E-05 0.545699E-05 0.125425E-03 + Hartree pot. SCF incomplete : -0.203891E-05 -0.120099E-05 -0.406367E-06 + Pulay + GGA : -0.750861E-01 0.433951E-01 -0.515525E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.663363E-04 0.452193E-04 0.140100E-03 + atom # 427 + Hellmann-Feynman : -0.289637E-01 0.214151E-01 0.498050E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256679E-05 0.105815E-04 0.207435E-03 + Hartree pot. SCF incomplete : 0.148919E-05 -0.125831E-05 0.388815E-05 + Pulay + GGA : 0.288211E-01 -0.214019E-01 -0.498171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.138512E-03 0.226055E-04 0.909188E-04 + atom # 428 + Hellmann-Feynman : -0.317386E-01 0.181757E-01 -0.527092E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105461E-04 0.614468E-05 -0.147194E-03 + Hartree pot. SCF incomplete : 0.818447E-06 -0.252815E-06 -0.316682E-05 + Pulay + GGA : 0.316382E-01 -0.181120E-01 0.526417E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.110131E-03 0.695580E-04 -0.825880E-03 + atom # 429 + Hellmann-Feynman : -0.526799E-01 0.302064E-01 0.801047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.840920E-05 -0.646050E-05 0.262039E-03 + Hartree pot. SCF incomplete : -0.869391E-07 0.345188E-06 0.383498E-05 + Pulay + GGA : 0.525257E-01 -0.301009E-01 -0.802265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.145842E-03 0.993867E-04 -0.952591E-03 + atom # 430 + Hellmann-Feynman : 0.568087E-01 -0.121529E-01 -0.513187E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136240E-04 -0.193035E-04 -0.243991E-03 + Hartree pot. SCF incomplete : 0.278066E-06 -0.334297E-06 -0.973442E-06 + Pulay + GGA : -0.569175E-01 0.121185E-01 0.512520E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.949039E-04 -0.541000E-04 -0.912000E-03 + atom # 431 + Hellmann-Feynman : -0.386109E-01 0.222720E-01 0.148259E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278154E-04 -0.171166E-04 -0.150287E-03 + Hartree pot. SCF incomplete : -0.440443E-06 0.112347E-05 -0.352916E-05 + Pulay + GGA : 0.385217E-01 -0.222104E-01 -0.149063E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.618107E-04 0.455598E-04 -0.957716E-03 + atom # 432 + Hellmann-Feynman : 0.990360E+00 -0.571304E+00 -0.137091E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.510141E-02 -0.290119E-02 0.586354E-02 + Hartree pot. SCF incomplete : 0.522854E-06 -0.299325E-06 0.773955E-06 + Pulay + GGA : -0.100555E+01 0.580052E+00 0.137818E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.100930E-01 0.584617E-02 0.784874E-01 + atom # 433 + Hellmann-Feynman : -0.277603E+00 -0.736043E-01 0.253217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825591E-04 -0.178977E-03 0.205071E-02 + Hartree pot. SCF incomplete : 0.175161E-05 -0.131103E-06 0.412838E-05 + Pulay + GGA : 0.277475E+00 0.738374E-01 -0.258328E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.209249E-03 0.540411E-04 -0.305595E-02 + atom # 434 + Hellmann-Feynman : 0.803511E-01 -0.465604E-01 -0.247076E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920753E-03 -0.522842E-03 -0.132317E-01 + Hartree pot. SCF incomplete : -0.273366E-05 0.534953E-06 -0.834130E-06 + Pulay + GGA : -0.845515E-01 0.489652E-01 0.252684E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.328243E-02 0.188248E-02 0.428526E-01 + atom # 435 + Hellmann-Feynman : -0.268354E-01 0.795123E-01 0.190609E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357171E-03 -0.157071E-03 0.524397E-02 + Hartree pot. SCF incomplete : -0.150613E-06 0.100290E-05 0.308792E-05 + Pulay + GGA : 0.246621E-01 -0.763355E-01 -0.191620E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.181631E-02 0.302076E-02 -0.485894E-02 + atom # 436 + Hellmann-Feynman : -0.570481E-01 0.140638E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500376E-03 -0.569627E-03 -0.123437E-02 + Hartree pot. SCF incomplete : -0.245616E-05 0.214837E-05 -0.558163E-05 + Pulay + GGA : 0.539795E-01 -0.134425E+00 -0.145040E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.257069E-02 0.564543E-02 -0.631817E-01 + atom # 437 + Hellmann-Feynman : 0.523847E-01 0.331870E-01 -0.198517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118627E-04 -0.738287E-05 -0.100581E-03 + Hartree pot. SCF incomplete : -0.417024E-05 -0.770978E-07 0.487646E-07 + Pulay + GGA : -0.524589E-01 -0.331363E-01 0.198409E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.902366E-04 0.431973E-04 -0.208431E-03 + atom # 438 + Hellmann-Feynman : -0.126825E-01 0.719638E-02 -0.159248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270059E-04 0.157415E-04 -0.153847E-02 + Hartree pot. SCF incomplete : -0.147125E-05 0.881744E-06 0.657361E-05 + Pulay + GGA : 0.121474E-01 -0.693426E-02 0.131909E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.563583E-03 0.278743E-03 -0.288709E-01 + atom # 439 + Hellmann-Feynman : -0.167937E-01 0.524778E-01 -0.646502E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232226E-04 0.181418E-04 -0.505058E-05 + Hartree pot. SCF incomplete : -0.167698E-05 0.182849E-05 -0.422780E-05 + Pulay + GGA : 0.166320E-01 -0.506944E-01 0.605217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.186537E-03 0.180335E-02 -0.412946E-01 + atom # 440 + Hellmann-Feynman : 0.375713E-01 0.302847E-01 0.436177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289126E-05 -0.955716E-05 0.120258E-03 + Hartree pot. SCF incomplete : -0.250532E-06 -0.109229E-05 0.607101E-06 + Pulay + GGA : -0.376510E-01 -0.301572E-01 -0.435650E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.828376E-04 0.116886E-03 0.648057E-03 + atom # 441 + Hellmann-Feynman : 0.310937E-01 -0.180037E-01 0.516363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122721E-04 -0.706556E-05 0.197092E-03 + Hartree pot. SCF incomplete : -0.122640E-04 -0.111850E-05 0.380317E-05 + Pulay + GGA : -0.312316E-01 0.180945E-01 -0.516194E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.137895E-03 0.826210E-04 0.369838E-03 + atom # 442 + Hellmann-Feynman : 0.632590E-01 0.176377E-01 -0.486276E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594486E-05 -0.132419E-04 -0.122719E-03 + Hartree pot. SCF incomplete : 0.191365E-05 -0.997576E-06 -0.236676E-05 + Pulay + GGA : -0.633203E-01 -0.174811E-01 0.485975E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.652651E-04 0.142387E-03 -0.426436E-03 + atom # 443 + Hellmann-Feynman : 0.460986E-01 -0.598544E-01 0.755747E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114971E-05 0.262175E-04 0.229970E-03 + Hartree pot. SCF incomplete : -0.980895E-06 0.134028E-05 0.243335E-05 + Pulay + GGA : -0.461505E-01 0.599607E-01 -0.756378E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.539780E-04 0.133802E-03 -0.399157E-03 + atom # 444 + Hellmann-Feynman : -0.104656E-01 0.591336E-02 -0.509231E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103472E-04 0.471606E-05 -0.227939E-03 + Hartree pot. SCF incomplete : 0.399120E-07 -0.950904E-06 -0.129885E-05 + Pulay + GGA : 0.103580E-01 -0.583849E-02 0.509214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.117912E-03 0.786394E-04 -0.246407E-03 + atom # 445 + Hellmann-Feynman : 0.261514E-01 0.984509E-02 0.182484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751011E-05 0.898094E-05 -0.172838E-03 + Hartree pot. SCF incomplete : -0.476300E-06 0.455618E-06 -0.254897E-05 + Pulay + GGA : -0.261999E-01 -0.975467E-02 -0.182770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.565255E-04 0.998572E-04 -0.461553E-03 + atom # 446 + Hellmann-Feynman : 0.105823E+00 -0.694790E-01 -0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145603E-02 0.740680E-03 0.909212E-02 + Hartree pot. SCF incomplete : -0.251721E-06 0.260244E-05 -0.284513E-05 + Pulay + GGA : -0.107745E+00 0.694033E-01 0.143079E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.466520E-03 0.667569E-03 0.875263E-01 + atom # 447 + Hellmann-Feynman : 0.154971E+00 -0.896794E-01 0.213132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254177E-03 0.146103E-03 0.173465E-02 + Hartree pot. SCF incomplete : 0.124983E-05 -0.756200E-06 0.473901E-05 + Pulay + GGA : -0.154823E+00 0.895988E-01 -0.218172E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.105794E-03 0.648025E-04 -0.330069E-02 + atom # 448 + Hellmann-Feynman : 0.146821E+00 -0.200633E+00 -0.198318E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187579E-02 0.423174E-03 -0.846194E-02 + Hartree pot. SCF incomplete : 0.109373E-05 -0.137423E-07 -0.147614E-05 + Pulay + GGA : -0.149359E+00 0.200436E+00 0.204796E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.661462E-03 0.225920E-03 0.563195E-01 + atom # 449 + Hellmann-Feynman : 0.537605E-01 0.312392E-01 0.200451E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136916E-03 0.604494E-04 0.541986E-02 + Hartree pot. SCF incomplete : -0.115175E-05 -0.679444E-06 0.216935E-05 + Pulay + GGA : -0.518573E-01 -0.301450E-01 -0.200991E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.203896E-02 0.115402E-02 0.299943E-04 + atom # 450 + Hellmann-Feynman : -0.861234E-01 0.140238E+00 0.142089E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214661E-03 -0.330829E-03 -0.277776E-02 + Hartree pot. SCF incomplete : -0.139711E-05 -0.133523E-05 -0.993265E-05 + Pulay + GGA : 0.827233E-01 -0.135861E+00 -0.142803E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.318690E-02 0.404458E-02 -0.742098E-01 + atom # 451 + Hellmann-Feynman : 0.520428E-01 0.300283E-01 -0.182593E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.416908E-05 0.334688E-05 -0.888969E-04 + Hartree pot. SCF incomplete : -0.501905E-05 -0.282021E-05 0.175103E-05 + Pulay + GGA : -0.520703E-01 -0.300419E-01 0.182541E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.283443E-04 -0.130821E-04 -0.139334E-03 + atom # 452 + Hellmann-Feynman : 0.590271E-02 0.543703E-01 -0.239109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198090E-04 -0.176882E-05 -0.152281E-02 + Hartree pot. SCF incomplete : -0.670854E-06 0.407838E-07 0.545616E-05 + Pulay + GGA : -0.622345E-02 -0.518618E-01 0.208902E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.301606E-03 0.250681E-02 -0.317243E-01 + atom # 453 + Hellmann-Feynman : 0.265940E-01 0.166197E-01 -0.635445E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144757E-05 0.340077E-05 -0.339317E-05 + Hartree pot. SCF incomplete : 0.381192E-06 0.922784E-06 -0.549408E-05 + Pulay + GGA : -0.254255E-01 -0.161284E-01 0.596670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.116750E-02 0.495611E-03 -0.387843E-01 + atom # 454 + Hellmann-Feynman : 0.537147E-01 0.311274E-01 0.419515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125754E-04 0.705595E-05 0.619299E-04 + Hartree pot. SCF incomplete : 0.635465E-06 0.388275E-06 0.163346E-05 + Pulay + GGA : -0.537416E-01 -0.311247E-01 -0.418724E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.135998E-04 0.102135E-04 0.854415E-03 + atom # 455 + Hellmann-Feynman : 0.348535E-01 0.218772E-01 0.472781E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147850E-04 -0.142987E-05 0.188067E-03 + Hartree pot. SCF incomplete : -0.250637E-05 0.341919E-05 0.554849E-05 + Pulay + GGA : -0.349526E-01 -0.218357E-01 -0.472419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.868789E-04 0.434314E-04 0.555198E-03 + atom # 456 + Hellmann-Feynman : 0.523067E-01 -0.321489E-01 -0.418206E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.249022E-05 -0.544837E-06 -0.123181E-03 + Hartree pot. SCF incomplete : -0.111827E-05 -0.549983E-06 -0.305124E-05 + Pulay + GGA : -0.523809E-01 0.321696E-01 0.418224E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.728208E-04 0.196761E-04 -0.107923E-03 + atom # 457 + Hellmann-Feynman : -0.897523E-03 -0.521242E-03 0.570700E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113611E-04 0.620852E-05 0.363603E-03 + Hartree pot. SCF incomplete : -0.827562E-06 -0.508958E-06 -0.166600E-06 + Pulay + GGA : 0.995166E-03 0.590664E-03 -0.570818E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.108176E-03 0.751216E-04 0.245020E-03 + atom # 458 + Hellmann-Feynman : 0.189022E-01 0.178575E-01 -0.424086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.850823E-05 -0.123311E-04 -0.239035E-03 + Hartree pot. SCF incomplete : 0.160983E-06 -0.740755E-06 -0.111116E-06 + Pulay + GGA : -0.189387E-01 -0.178073E-01 0.424738E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.448473E-04 0.371247E-04 0.413556E-03 + atom # 459 + Hellmann-Feynman : 0.235878E-01 -0.126034E-01 0.216227E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126840E-04 0.150638E-04 -0.164821E-03 + Hartree pot. SCF incomplete : 0.222736E-06 -0.798900E-07 0.141825E-06 + Pulay + GGA : -0.235738E-01 0.126894E-01 -0.215797E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.268982E-04 0.100958E-03 0.265115E-03 + atom # 460 + Hellmann-Feynman : 0.119465E+00 0.690040E-01 -0.142490E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242322E-03 0.179965E-03 0.618304E-02 + Hartree pot. SCF incomplete : 0.342940E-06 0.178397E-06 -0.526850E-05 + Pulay + GGA : -0.119575E+00 -0.690374E-01 0.143317E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.131929E-03 0.146684E-03 0.889058E-01 + atom # 461 + Hellmann-Feynman : 0.621514E-01 -0.320632E-01 0.241306E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.664352E-06 -0.449230E-04 0.204441E-02 + Hartree pot. SCF incomplete : 0.835565E-06 -0.106746E-05 0.438512E-05 + Pulay + GGA : -0.619483E-01 0.321501E-01 -0.245636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.203222E-03 0.408338E-04 -0.228069E-02 + atom # 462 + Hellmann-Feynman : -0.200606E-02 0.267946E-01 -0.189588E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.802899E-03 0.345621E-03 -0.661974E-02 + Hartree pot. SCF incomplete : 0.102007E-05 -0.862246E-06 -0.558862E-06 + Pulay + GGA : 0.147425E-02 -0.270849E-01 0.196079E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.272115E-03 0.544348E-04 0.582887E-01 + atom # 463 + Hellmann-Feynman : 0.553938E-01 -0.627009E-01 0.190622E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.589651E-04 0.359192E-03 0.524387E-02 + Hartree pot. SCF incomplete : 0.894831E-06 -0.641231E-06 0.302137E-05 + Pulay + GGA : -0.537267E-01 0.592298E-01 -0.191632E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.172701E-02 -0.311258E-02 -0.485904E-02 + atom # 464 + Hellmann-Feynman : 0.782192E-01 -0.144509E+00 0.142093E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143448E-03 0.289620E-03 -0.277811E-02 + Hartree pot. SCF incomplete : -0.178796E-05 -0.553150E-06 -0.986262E-05 + Pulay + GGA : -0.761311E-01 0.139372E+00 -0.142807E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.194279E-02 -0.484854E-02 -0.741923E-01 + atom # 465 + Hellmann-Feynman : 0.551277E-01 0.287379E-01 -0.198331E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130166E-04 -0.524133E-05 -0.100565E-03 + Hartree pot. SCF incomplete : -0.205729E-05 -0.348261E-05 0.481227E-07 + Pulay + GGA : -0.551210E-01 -0.288237E-01 0.198227E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.836719E-05 -0.945021E-04 -0.204534E-03 + atom # 466 + Hellmann-Feynman : 0.499832E-01 -0.218766E-01 -0.239352E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.819038E-05 0.184197E-04 -0.152277E-02 + Hartree pot. SCF incomplete : -0.272308E-06 -0.587591E-06 0.550044E-05 + Pulay + GGA : -0.479338E-01 0.202857E-01 0.209138E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.205739E-02 -0.157308E-02 -0.317317E-01 + atom # 467 + Hellmann-Feynman : 0.276229E-01 0.148384E-01 -0.635627E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114263E-05 -0.834613E-06 -0.335423E-05 + Hartree pot. SCF incomplete : 0.977413E-06 -0.879642E-07 -0.537305E-05 + Pulay + GGA : -0.266020E-01 -0.140822E-01 0.596848E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.102308E-02 0.755278E-03 -0.387877E-01 + atom # 468 + Hellmann-Feynman : 0.450862E-01 0.174579E-01 0.436169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.923408E-05 0.311739E-05 0.121060E-03 + Hartree pot. SCF incomplete : -0.107054E-05 0.372782E-06 0.499284E-06 + Pulay + GGA : -0.450222E-01 -0.175748E-01 -0.435636E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.536329E-04 -0.113472E-03 0.655141E-03 + atom # 469 + Hellmann-Feynman : 0.363547E-01 0.194081E-01 0.472805E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594544E-05 0.141179E-04 0.188134E-03 + Hartree pot. SCF incomplete : 0.185219E-05 -0.387830E-05 0.552999E-05 + Pulay + GGA : -0.363720E-01 -0.195014E-01 -0.472440E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.951021E-05 -0.830147E-04 0.558882E-03 + atom # 470 + Hellmann-Feynman : -0.174239E-02 0.614254E-01 -0.418301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.999231E-06 0.246066E-05 -0.122433E-03 + Hartree pot. SCF incomplete : -0.110057E-05 -0.654952E-06 -0.304964E-05 + Pulay + GGA : 0.171498E-02 -0.614797E-01 0.418320E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.275084E-04 -0.525115E-04 -0.107008E-03 + atom # 471 + Hellmann-Feynman : -0.287789E-01 0.698417E-01 0.755734E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227706E-04 -0.135491E-04 0.229105E-03 + Hartree pot. SCF incomplete : 0.688670E-06 -0.155775E-05 0.240630E-05 + Pulay + GGA : 0.288309E-01 -0.698758E-01 -0.756357E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.754874E-04 -0.492195E-04 -0.390759E-03 + atom # 472 + Hellmann-Feynman : 0.249908E-01 0.757371E-02 -0.424023E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137526E-04 -0.225801E-05 -0.239076E-03 + Hartree pot. SCF incomplete : -0.601295E-06 0.553812E-06 -0.160479E-06 + Pulay + GGA : -0.249762E-01 -0.759786E-02 0.424680E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.176739E-06 -0.258484E-04 0.417591E-03 + atom # 473 + Hellmann-Feynman : 0.812772E-03 0.267456E-01 0.216240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206622E-04 0.169959E-05 -0.164924E-03 + Hartree pot. SCF incomplete : 0.507464E-07 0.238904E-06 0.134764E-06 + Pulay + GGA : -0.751810E-03 -0.267425E-01 -0.215811E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.816756E-04 0.508723E-05 0.263890E-03 + atom # 474 + Hellmann-Feynman : -0.731726E-02 0.126478E+00 -0.142299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134904E-02 0.975116E-03 0.912047E-02 + Hartree pot. SCF incomplete : 0.207597E-05 -0.151451E-05 -0.279118E-05 + Pulay + GGA : 0.625177E-02 -0.128115E+00 0.143083E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.285640E-03 -0.663778E-03 0.875034E-01 + atom # 475 + Hellmann-Feynman : 0.342010E-02 0.696814E-01 0.241424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402800E-04 0.206097E-04 0.204304E-02 + Hartree pot. SCF incomplete : -0.478588E-06 0.119562E-05 0.436886E-05 + Pulay + GGA : -0.322791E-02 -0.695100E-01 -0.245755E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.151437E-03 0.193180E-03 -0.228265E-02 + atom # 476 + Hellmann-Feynman : 0.224100E-01 -0.155329E-01 -0.189593E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.684363E-03 0.541389E-03 -0.661521E-02 + Hartree pot. SCF incomplete : -0.252011E-06 0.129538E-05 -0.574499E-06 + Pulay + GGA : -0.228718E-01 0.151524E-01 0.196082E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.222321E-03 0.162153E-03 0.582805E-01 + atom # 477 + Hellmann-Feynman : 0.222778E-07 -0.169903E+00 0.194731E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171355E-07 0.341462E-03 0.487050E-02 + Hartree pot. SCF incomplete : 0.306447E-06 0.673040E-07 0.485170E-05 + Pulay + GGA : 0.330358E-07 0.162520E+00 -0.195870E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.378896E-06 -0.704149E-02 -0.651359E-02 + atom # 478 + Hellmann-Feynman : 0.932127E-01 -0.119517E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208462E-03 0.656809E-03 -0.123445E-02 + Hartree pot. SCF incomplete : 0.597853E-06 -0.317559E-05 -0.547436E-05 + Pulay + GGA : -0.893683E-01 0.113746E+00 -0.145041E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.363650E-02 -0.511744E-02 -0.631838E-01 + atom # 479 + Hellmann-Feynman : 0.173085E-04 0.140993E-02 -0.841690E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.423169E-08 -0.311102E-04 -0.107037E-03 + Hartree pot. SCF incomplete : 0.115624E-05 0.302325E-06 0.341363E-06 + Pulay + GGA : -0.185337E-04 -0.150033E-02 0.840636E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : -0.648039E-07 -0.121207E-03 -0.212131E-03 + atom # 480 + Hellmann-Feynman : -0.715181E-05 -0.145745E-01 -0.159467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.860658E-10 -0.309557E-04 -0.153839E-02 + Hartree pot. SCF incomplete : 0.576678E-07 -0.176247E-05 0.660377E-05 + Pulay + GGA : 0.696457E-05 0.139165E-01 0.132119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.129653E-06 -0.690749E-03 -0.288801E-01 + atom # 481 + Hellmann-Feynman : 0.370805E-01 -0.406443E-01 -0.646572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300234E-05 -0.269002E-04 -0.461188E-05 + Hartree pot. SCF incomplete : 0.808777E-06 -0.243710E-05 -0.406157E-05 + Pulay + GGA : -0.356072E-01 0.395985E-01 0.605288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.147713E-02 -0.107510E-02 -0.412927E-01 + atom # 482 + Hellmann-Feynman : 0.899772E-05 0.867346E-01 0.515579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131047E-07 -0.101712E-04 0.126478E-03 + Hartree pot. SCF incomplete : -0.200254E-05 -0.116799E-05 -0.514058E-06 + Pulay + GGA : -0.722510E-05 -0.867944E-01 -0.515562E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.216810E-06 -0.711044E-04 0.142863E-03 + atom # 483 + Hellmann-Feynman : 0.679686E-05 0.360422E-01 0.516220E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.444392E-07 0.147443E-04 0.197162E-03 + Hartree pot. SCF incomplete : -0.697852E-05 -0.977970E-05 0.377976E-05 + Pulay + GGA : 0.383211E-05 -0.361981E-01 -0.516051E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.360601E-05 -0.150960E-03 0.369485E-03 + atom # 484 + Hellmann-Feynman : 0.471748E-01 0.459938E-01 -0.486325E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138962E-04 0.187951E-05 -0.121718E-03 + Hartree pot. SCF incomplete : 0.757341E-07 0.203257E-05 -0.239499E-05 + Pulay + GGA : -0.470723E-01 -0.461172E-01 0.486023E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.886876E-04 -0.119494E-03 -0.426244E-03 + atom # 485 + Hellmann-Feynman : -0.700329E-05 -0.606850E-01 0.800937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.275325E-07 0.160486E-04 0.264115E-03 + Hartree pot. SCF incomplete : 0.283581E-06 -0.218903E-06 0.376765E-05 + Pulay + GGA : 0.546950E-05 0.605118E-01 -0.802131E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.122268E-05 -0.157412E-03 -0.925625E-03 + atom # 486 + Hellmann-Feynman : -0.186588E-04 -0.119471E-01 -0.509266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.491946E-07 -0.101076E-04 -0.227111E-03 + Hartree pot. SCF incomplete : -0.795448E-06 0.493814E-06 -0.133020E-05 + Pulay + GGA : 0.224150E-04 0.118288E-01 0.509256E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.291155E-05 -0.127847E-03 -0.237942E-03 + atom # 487 + Hellmann-Feynman : 0.217084E-01 0.178960E-01 0.182420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508362E-05 -0.898475E-05 -0.171256E-03 + Hartree pot. SCF incomplete : 0.133876E-06 -0.660436E-06 -0.255950E-05 + Pulay + GGA : -0.216775E-01 -0.179646E-01 -0.182682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.362066E-04 -0.783368E-04 -0.435964E-03 + atom # 488 + Hellmann-Feynman : -0.355314E-03 0.114386E+01 -0.137082E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393395E-05 0.602750E-02 0.589591E-02 + Hartree pot. SCF incomplete : -0.579331E-08 0.584307E-06 0.752134E-06 + Pulay + GGA : 0.419748E-03 -0.116151E+01 0.137806E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.604945E-04 -0.116284E-01 0.783251E-01 + atom # 489 + Hellmann-Feynman : 0.121928E-04 0.179110E+00 0.213412E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598192E-07 -0.292188E-03 0.173839E-02 + Hartree pot. SCF incomplete : -0.346074E-07 0.145786E-05 0.477304E-05 + Pulay + GGA : -0.120753E-04 -0.178859E+00 -0.218491E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.230445E-07 -0.395970E-04 -0.333590E-02 + atom # 490 + Hellmann-Feynman : -0.100112E+00 0.227164E+00 -0.198288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132238E-02 0.143884E-02 -0.849702E-02 + Hartree pot. SCF incomplete : 0.529755E-06 0.968756E-06 -0.148609E-05 + Pulay + GGA : 0.986623E-01 -0.229280E+00 0.204769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.126365E-03 -0.676708E-03 0.563085E-01 + atom # 491 + Hellmann-Feynman : -0.104761E+00 -0.602824E-01 0.196057E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103596E-03 0.409024E-04 0.460062E-02 + Hartree pot. SCF incomplete : -0.357032E-05 -0.203235E-05 0.902694E-05 + Pulay + GGA : 0.102351E+00 0.588914E-01 -0.197134E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.231028E-02 -0.135205E-02 -0.616093E-02 + atom # 492 + Hellmann-Feynman : -0.399047E-04 -0.962959E-01 0.146112E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.808366E-08 0.493458E-03 0.513344E-03 + Hartree pot. SCF incomplete : 0.698557E-06 -0.926001E-06 -0.423222E-05 + Pulay + GGA : 0.381508E-04 0.919701E-01 -0.146687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.104730E-05 -0.383327E-02 -0.569245E-01 + atom # 493 + Hellmann-Feynman : -0.135054E+00 -0.780594E-01 -0.468674E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312785E-04 -0.171497E-04 -0.137337E-03 + Hartree pot. SCF incomplete : -0.437241E-06 -0.274076E-06 0.210478E-05 + Pulay + GGA : 0.134950E+00 0.780005E-01 0.466946E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.135024E-03 -0.762479E-04 -0.307981E-03 + atom # 494 + Hellmann-Feynman : -0.111551E-01 -0.818824E-01 -0.183374E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156822E-04 -0.130234E-04 -0.154961E-02 + Hartree pot. SCF incomplete : -0.154675E-05 0.388342E-07 0.132308E-05 + Pulay + GGA : 0.100901E-01 0.784525E-01 0.151662E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.108220E-02 -0.344282E-02 -0.332603E-01 + atom # 495 + Hellmann-Feynman : -0.206414E-04 -0.912678E-01 -0.698853E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.793033E-08 -0.229870E-05 -0.196646E-04 + Hartree pot. SCF incomplete : 0.112603E-05 -0.133920E-05 -0.289765E-05 + Pulay + GGA : 0.169744E-04 0.880867E-01 0.653363E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.254893E-05 -0.318479E-02 -0.455127E-01 + atom # 496 + Hellmann-Feynman : -0.732472E-03 -0.365428E-03 0.533197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100822E-04 -0.553228E-05 0.116714E-03 + Hartree pot. SCF incomplete : -0.126095E-05 -0.746169E-06 -0.140376E-05 + Pulay + GGA : 0.622830E-03 0.310589E-03 -0.533598E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.120985E-03 -0.611172E-04 -0.285012E-03 + atom # 497 + Hellmann-Feynman : 0.400887E-02 -0.358517E-01 0.498008E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100556E-04 -0.215414E-05 0.207682E-03 + Hartree pot. SCF incomplete : -0.259671E-06 0.188509E-05 0.391867E-05 + Pulay + GGA : -0.407177E-02 0.357314E-01 -0.498129E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.531070E-04 -0.120567E-03 0.900643E-04 + atom # 498 + Hellmann-Feynman : -0.787756E-05 -0.364082E-01 -0.527154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.450450E-08 -0.116856E-04 -0.147057E-03 + Hartree pot. SCF incomplete : 0.265988E-06 0.689890E-06 -0.325440E-05 + Pulay + GGA : 0.750866E-05 0.363000E-01 0.526478E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.984080E-07 -0.119118E-03 -0.825755E-03 + atom # 499 + Hellmann-Feynman : -0.173884E+00 -0.100467E+00 0.662964E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.878130E-05 0.846650E-05 0.352357E-03 + Hartree pot. SCF incomplete : -0.207128E-05 -0.113328E-05 0.515489E-05 + Pulay + GGA : 0.173853E+00 0.100412E+00 -0.664215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.240909E-04 -0.470989E-04 -0.893074E-03 + atom # 500 + Hellmann-Feynman : 0.178492E-01 0.552034E-01 -0.513224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.921179E-05 0.220465E-04 -0.243013E-03 + Hartree pot. SCF incomplete : -0.150718E-06 0.408095E-06 -0.942702E-06 + Pulay + GGA : -0.179392E-01 -0.552715E-01 0.512566E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.993523E-04 -0.456208E-04 -0.901733E-03 + atom # 501 + Hellmann-Feynman : 0.603942E-05 -0.443658E-01 0.148203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.685942E-08 0.346526E-04 -0.148855E-03 + Hartree pot. SCF incomplete : 0.719695E-06 -0.953746E-06 -0.356141E-05 + Pulay + GGA : -0.679721E-05 0.442463E-01 -0.148989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.312293E-07 -0.858156E-04 -0.938093E-03 + atom # 502 + Hellmann-Feynman : 0.456227E+01 0.263399E+01 -0.524179E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106672E-01 -0.613105E-02 0.168037E-01 + Hartree pot. SCF incomplete : 0.600278E-06 0.364927E-06 0.411461E-05 + Pulay + GGA : -0.454977E+01 -0.262665E+01 0.531465E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.183555E-02 0.120990E-02 0.896695E-01 + atom # 503 + Hellmann-Feynman : -0.202598E+00 -0.203705E+00 0.253014E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195430E-03 0.233580E-04 0.205580E-02 + Hartree pot. SCF incomplete : 0.725295E-06 0.164796E-05 0.416922E-05 + Pulay + GGA : 0.202770E+00 0.203459E+00 -0.258134E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.231494E-04 -0.220477E-03 -0.305969E-02 + atom # 504 + Hellmann-Feynman : 0.182989E-03 0.927963E-01 -0.247132E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132430E-05 0.113390E-02 -0.132602E-01 + Hartree pot. SCF incomplete : -0.868066E-06 -0.263575E-05 -0.855011E-06 + Pulay + GGA : -0.149094E-03 -0.977766E-01 0.252740E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.317033E-04 -0.384902E-02 0.428174E-01 + atom # 505 + Hellmann-Feynman : -0.762350E-03 0.107164E-02 -0.664229E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603592E-05 0.572231E-04 0.119949E-01 + Hartree pot. SCF incomplete : -0.517051E-06 -0.284264E-06 0.634365E-04 + Pulay + GGA : 0.760541E-03 -0.110183E-02 0.672209E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.836250E-05 0.267516E-04 0.918564E-01 + atom # 506 + Hellmann-Feynman : -0.381034E-03 -0.657109E-06 0.991674E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223106E-04 0.114532E-04 -0.530861E+00 + Hartree pot. SCF incomplete : 0.173352E-06 0.101553E-06 -0.162291E-05 + Pulay + GGA : 0.359010E-03 0.503151E-04 -0.937114E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.460398E-06 0.612128E-04 0.147280E-01 + atom # 507 + Hellmann-Feynman : -0.325086E-04 -0.525504E-04 0.143067E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616070E-05 -0.419548E-04 -0.414282E-01 + Hartree pot. SCF incomplete : 0.173551E-06 0.101781E-06 -0.173894E-04 + Pulay + GGA : 0.279953E-04 0.947820E-04 -0.136368E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.182095E-05 0.378580E-06 0.255413E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.1558E-05 + | Change of sum of eigenvalues : 0.4505E-02 eV + | Change of total energy : 0.5702E-07 eV + | Change of forces : 0.3604E-01 eV/A + + +------------------------------------------------------------ + End self-consistency iteration # 68 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 555.966 s 555.979 s + | Charge density & force component update : 452.071 s 452.095 s + | Density mixing : 0.070 s 0.020 s + | Hartree multipole update : 0.098 s 0.097 s + | Hartree multipole summation : 26.001 s 26.003 s + | Hartree pot. SCF incomplete forces : 18.086 s 18.106 s + | Integration : 25.054 s 25.055 s + | Solution of K.-S. eqns. : 34.481 s 34.485 s + | Total energy evaluation : 0.004 s 0.004 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.494 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + +------------------------------------------------------------ + Begin self-consistency iteration # 69 + + Date : 20240615, Time : 041626.940 +------------------------------------------------------------ + Pulay mixing of updated and previous charge densities. + Renormalizing the density to the exact electron count on the 3D integration grid. + | Formal number of electrons (from input files) : 14659.0000000000 + | Integrated number of electrons on 3D grid : 14658.9999999783 + | Charge integration error : -0.0000000217 + | Normalization factor for density and gradient : 1.0000000000 + + Evaluating partitioned Hartree potential by multipole expansion. + | Original multipole sum: apparent total charge = 0.322474E-11 + | Sum of charges compensated after spline to logarithmic grids = -0.148736E-04 + | Analytical far-field extrapolation by fixed multipoles: + | Hartree multipole sum: apparent total charge = 0.322246E-11 + Summing up the Hartree potential with load balancing. + Calculating dipole correction via potential gradient + | Dipole correction gradient : 0.00144543 eV/Angstrom + | Dipole correction potential jump : -0.15464988 eV + Time summed over all CPUs for potential: real work 12420.818 s, elapsed 13105.384 s + | RMS charge density error from multipole expansion : 0.426158E-01 + | Average real-space part of the electrostatic potential : -0.24842020 eV + + Integrating Hamiltonian matrix: batch-based integration with load balancing + Time summed over all CPUs for integration: real work 11879.248 s, elapsed 12763.927 s + | Time get_set_full_local_matrix_scalapack: 1.981668 s + + Updating Kohn-Sham eigenvalues and eigenvectors using ELSI and the ELPA eigensolver. + Starting ELPA eigensolver + Finished transformation to standard eigenproblem + | Time : 6.927 s + Finished solving standard eigenproblem + | Time : 21.483 s + Finished back-transformation of eigenvectors + | Time : 3.081 s + + Obtaining occupation numbers and chemical potential using ELSI. + | Chemical potential (Fermi level): -4.97596640 eV + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083381 eV (relative to internal zero) + | Occupation number: 1.99956319 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220497 eV (relative to internal zero) + | Occupation number: 0.59476370 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862884 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863125 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + + Total energy components: + | Sum of eigenvalues : -488705.17570592 Ha -13298344.44327375 eV + | XC energy correction : -34227.92392557 Ha -931389.19857542 eV + | XC potential correction : 44477.84915983 Ha 1210303.85522112 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10063472 Ha 25880.76506945 eV + | vdW energy correction : 0.00000000 Ha 0.00000000 eV + | Entropy correction : -0.00017719 Ha -0.00482150 eV + | --------------------------- + | Total energy : -839808.62279320 Ha -22852355.34124128 eV + | Total energy, T -> 0 : -839808.62297039 Ha -22852355.34606278 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839808.62314758 Ha -22852355.35088428 eV + + Derived energy quantities: + | Kinetic energy : 852310.52440097 Ha 23192549.39287132 eV + | Electrostatic energy : -1657891.22326860 Ha -45113515.53553718 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293380 Ha -2.25674342 eV + | Sum of eigenvalues per atom : -26229.47621947 eV + | Total energy (T->0) per atom : -45073.67918356 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.67919307 eV + Evaluating new KS density using the density matrix + Evaluating density matrix + Finished density matrix calculation + | Time : 2.378 s + | Time get_set_full_local_matrix_scalapack: 1.796564 s + Time summed over all CPUs for getting density from density matrix: real work 18220.896 s, elapsed 19967.580 s + + Evaluating density-matrix-based force terms: batch-based integration with load balancing + Evaluating density matrix + Finished density matrix calculation + | Time : 2.241 s + | Time get_set_full_local_matrix_scalapack: 1.861905 s + Evaluating density matrix + Finished density matrix calculation + | Time : 81.019 s + | Time get_set_full_local_matrix_scalapack: 1.721052 s + Integration grid: deviation in total charge ( - N_e) = 3.656169E-10 + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.407806E-05 0.121022E+00 0.196063E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.570009E-10 -0.138408E-03 0.460035E-02 + Hartree pot. SCF incomplete : -0.426917E-06 0.284091E-05 0.940522E-05 + Pulay + GGA : 0.525442E-05 -0.118239E+00 -0.197139E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 1) : 0.749391E-06 0.264775E-02 -0.615575E-02 + atom # 2 + Hellmann-Feynman : 0.833245E-01 0.481160E-01 0.146117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462849E-03 -0.308191E-03 0.514239E-03 + Hartree pot. SCF incomplete : 0.136063E-05 0.839145E-06 -0.958390E-05 + Pulay + GGA : -0.795902E-01 -0.459636E-01 -0.146691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 2) : 0.327289E-02 0.184503E-02 -0.569075E-01 + atom # 3 + Hellmann-Feynman : -0.252232E-04 0.155961E+00 -0.468632E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218526E-08 0.368431E-04 -0.137334E-03 + Hartree pot. SCF incomplete : 0.220360E-05 0.845581E-06 0.548749E-05 + Pulay + GGA : 0.225837E-04 -0.155840E+00 0.466849E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 3) : -0.433714E-06 0.158438E-03 -0.310119E-03 + atom # 4 + Hellmann-Feynman : -0.166826E-04 -0.573804E-04 -0.176169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172565E-08 0.112710E-06 -0.153470E-02 + Hartree pot. SCF incomplete : -0.134269E-05 -0.778329E-06 0.451932E-05 + Pulay + GGA : 0.176653E-04 0.166153E-04 0.148522E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 4) : -0.358267E-06 -0.414307E-04 -0.291768E-01 + atom # 5 + Hellmann-Feynman : 0.791287E-01 0.455724E-01 -0.698770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314254E-05 0.310642E-05 -0.200093E-04 + Hartree pot. SCF incomplete : 0.772405E-06 0.488420E-06 0.417441E-05 + Pulay + GGA : -0.763743E-01 -0.439965E-01 0.653273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 5) : 0.275830E-02 0.157958E-02 -0.455124E-01 + atom # 6 + Hellmann-Feynman : 0.162970E-06 0.860787E-03 0.533061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199388E-07 0.118222E-04 0.116380E-03 + Hartree pot. SCF incomplete : -0.397155E-06 -0.825748E-06 0.152889E-05 + Pulay + GGA : 0.125933E-05 -0.722191E-03 -0.533465E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 6) : 0.100521E-05 0.149592E-03 -0.285888E-03 + atom # 7 + Hellmann-Feynman : -0.327175E-04 -0.141223E-03 0.561285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455829E-08 0.353093E-06 0.238281E-03 + Hartree pot. SCF incomplete : 0.222913E-05 0.123898E-05 0.854648E-05 + Pulay + GGA : 0.301615E-04 0.143932E-03 -0.561504E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 7) : -0.331458E-06 0.430138E-05 0.278376E-04 + atom # 8 + Hellmann-Feynman : 0.317083E-01 0.181669E-01 -0.527076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105522E-04 0.614342E-05 -0.147219E-03 + Hartree pot. SCF incomplete : 0.417537E-05 0.240542E-05 -0.311569E-05 + Pulay + GGA : -0.316139E-01 -0.181067E-01 0.526401E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 8) : 0.109204E-03 0.687412E-04 -0.825172E-03 + atom # 9 + Hellmann-Feynman : -0.223150E-04 0.200417E+00 0.662906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261641E-07 -0.980156E-05 0.350662E-03 + Hartree pot. SCF incomplete : 0.959720E-06 0.293959E-05 0.279345E-05 + Pulay + GGA : 0.209217E-04 -0.200359E+00 -0.664171E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 9) : -0.407371E-06 0.514385E-04 -0.911942E-03 + atom # 10 + Hellmann-Feynman : -0.805371E-06 -0.588391E-04 -0.431310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593117E-08 -0.172749E-06 -0.255011E-03 + Hartree pot. SCF incomplete : -0.121514E-05 -0.686314E-06 0.149944E-06 + Pulay + GGA : 0.256074E-05 0.663885E-04 0.430310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 10) : 0.546159E-06 0.669029E-05 -0.125434E-02 + atom # 11 + Hellmann-Feynman : 0.386279E-01 0.222742E-01 0.148257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278158E-04 -0.171331E-04 -0.150242E-03 + Hartree pot. SCF incomplete : 0.367166E-06 0.200894E-06 -0.146643E-05 + Pulay + GGA : -0.385379E-01 -0.222105E-01 -0.149065E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 11) : 0.625266E-04 0.467819E-04 -0.959556E-03 + atom # 12 + Hellmann-Feynman : 0.419105E-03 -0.526757E+01 -0.523869E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104960E-05 0.123210E-01 0.167880E-01 + Hartree pot. SCF incomplete : -0.296652E-07 -0.928357E-06 0.197263E-05 + Pulay + GGA : -0.548284E-03 0.525309E+01 0.531159E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 12) : -0.128159E-03 -0.216557E-02 0.896895E-01 + atom # 13 + Hellmann-Feynman : -0.105776E-03 -0.417937E-03 0.598141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107271E-06 0.160815E-05 0.158743E-02 + Hartree pot. SCF incomplete : -0.932166E-07 -0.694702E-07 0.335592E-07 + Pulay + GGA : 0.105889E-03 0.376987E-03 -0.601744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 13) : -0.869298E-07 -0.394121E-04 -0.201492E-02 + atom # 14 + Hellmann-Feynman : -0.803167E-01 -0.467530E-01 -0.247095E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919880E-03 -0.520769E-03 -0.132333E-01 + Hartree pot. SCF incomplete : 0.102785E-05 0.618688E-06 -0.312569E-05 + Pulay + GGA : 0.845705E-01 0.491491E-01 0.252705E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 14) : 0.333491E-02 0.187600E-02 0.428614E-01 + atom # 15 + Hellmann-Feynman : -0.100727E+00 0.113250E+00 0.197623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189781E-03 -0.234235E-03 0.489666E-02 + Hartree pot. SCF incomplete : -0.569739E-06 -0.623169E-06 0.934052E-05 + Pulay + GGA : 0.966065E-01 -0.108182E+00 -0.198551E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 15) : -0.393086E-02 0.483373E-02 -0.437421E-02 + atom # 16 + Hellmann-Feynman : -0.193420E-04 0.120116E+00 0.143908E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456648E-07 -0.721516E-03 -0.997880E-03 + Hartree pot. SCF incomplete : 0.167864E-05 -0.315256E-06 -0.913628E-05 + Pulay + GGA : 0.164789E-04 -0.113919E+00 -0.144519E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 16) : -0.113872E-05 0.547501E-02 -0.621262E-01 + atom # 17 + Hellmann-Feynman : -0.716355E-01 -0.194546E-01 -0.107341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117780E-04 0.213894E-04 -0.985089E-04 + Hartree pot. SCF incomplete : -0.126515E-05 -0.345994E-07 0.358186E-05 + Pulay + GGA : 0.715653E-01 0.194866E-01 0.107209E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 17) : -0.597659E-04 0.533507E-04 -0.227303E-03 + atom # 18 + Hellmann-Feynman : -0.652296E-01 0.504024E-01 -0.183565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361908E-05 0.202601E-04 -0.154976E-02 + Hartree pot. SCF incomplete : -0.814075E-06 0.180894E-05 0.388241E-05 + Pulay + GGA : 0.628293E-01 -0.478365E-01 0.151845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 18) : -0.240480E-02 0.258794E-02 -0.332665E-01 + atom # 19 + Hellmann-Feynman : -0.133716E-04 0.104311E-01 -0.645313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138517E-07 0.213847E-04 -0.103321E-04 + Hartree pot. SCF incomplete : 0.385434E-06 0.132151E-05 0.337730E-05 + Pulay + GGA : 0.115724E-04 -0.937671E-02 0.601550E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 19) : -0.142765E-05 0.107707E-02 -0.437694E-01 + atom # 20 + Hellmann-Feynman : -0.612197E-01 -0.622377E-01 0.496856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.532648E-05 0.654956E-06 0.114157E-03 + Hartree pot. SCF incomplete : 0.111844E-05 -0.596700E-06 0.166828E-05 + Pulay + GGA : 0.611277E-01 0.624267E-01 -0.496817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 20) : -0.855600E-04 0.189057E-03 0.155485E-03 + atom # 21 + Hellmann-Feynman : -0.331169E-01 0.143983E-01 0.498030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.750282E-05 -0.730773E-05 0.207271E-03 + Hartree pot. SCF incomplete : 0.225664E-06 -0.163362E-06 0.634188E-05 + Pulay + GGA : 0.330416E-01 -0.142768E-01 -0.498155E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 21) : -0.825590E-04 0.114044E-03 0.878426E-04 + atom # 22 + Hellmann-Feynman : -0.102080E-04 -0.440556E-01 -0.505248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.313763E-08 -0.861691E-05 -0.140113E-03 + Hartree pot. SCF incomplete : 0.417049E-05 -0.350211E-06 -0.150229E-06 + Pulay + GGA : 0.491454E-05 0.442603E-01 0.504669E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 22) : -0.111981E-05 0.195719E-03 -0.719115E-03 + atom # 23 + Hellmann-Feynman : 0.916248E-01 0.267722E-01 0.781176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.873329E-05 -0.249537E-04 0.349919E-03 + Hartree pot. SCF incomplete : 0.652113E-07 0.114226E-06 0.266401E-05 + Pulay + GGA : -0.916028E-01 -0.266833E-01 -0.782298E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 23) : 0.308485E-04 0.640773E-04 -0.769220E-03 + atom # 24 + Hellmann-Feynman : 0.388111E-01 -0.431519E-01 -0.513154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229687E-04 -0.317113E-05 -0.244042E-03 + Hartree pot. SCF incomplete : -0.551716E-06 -0.189083E-06 0.108440E-05 + Pulay + GGA : -0.388253E-01 0.432799E-01 0.512489E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 24) : 0.825224E-05 0.124685E-03 -0.908460E-03 + atom # 25 + Hellmann-Feynman : 0.156259E-04 -0.605121E-01 0.928459E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.886631E-08 -0.195477E-04 -0.164555E-03 + Hartree pot. SCF incomplete : -0.496173E-06 -0.189857E-06 -0.205649E-05 + Pulay + GGA : -0.138375E-04 0.606017E-01 -0.934600E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 25) : 0.128335E-05 0.698421E-04 -0.780692E-03 + atom # 26 + Hellmann-Feynman : 0.185601E+00 -0.366749E+00 -0.145609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190839E-02 -0.735294E-03 0.449548E-02 + Hartree pot. SCF incomplete : -0.707102E-06 0.229022E-05 -0.513427E-05 + Pulay + GGA : -0.190342E+00 0.374018E+00 0.146392E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 26) : -0.283297E-02 0.653645E-02 0.827858E-01 + atom # 27 + Hellmann-Feynman : -0.754657E-01 0.276800E+00 0.253156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113125E-03 0.161745E-03 0.206123E-02 + Hartree pot. SCF incomplete : 0.991285E-06 -0.118684E-05 0.122415E-05 + Pulay + GGA : 0.751849E-01 -0.276800E+00 -0.258288E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 27) : -0.166698E-03 0.160507E-03 -0.306926E-02 + atom # 28 + Hellmann-Feynman : 0.562574E-04 -0.912373E+00 -0.120356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161186E-05 0.212750E-03 -0.465732E-02 + Hartree pot. SCF incomplete : -0.423053E-06 -0.748926E-06 -0.193535E-05 + Pulay + GGA : -0.303622E-04 0.913124E+00 0.126246E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 28) : 0.270839E-04 0.962896E-03 0.542381E-01 + atom # 29 + Hellmann-Feynman : -0.200942E-02 0.169280E-01 0.191216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225969E-03 -0.405775E-04 0.534204E-02 + Hartree pot. SCF incomplete : 0.871290E-06 -0.821628E-07 0.900802E-05 + Pulay + GGA : 0.156051E-02 -0.168526E-01 -0.192090E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 29) : -0.222075E-03 0.348063E-04 -0.339330E-02 + atom # 30 + Hellmann-Feynman : -0.251235E-01 0.132763E+00 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.415974E-04 -0.766232E-03 -0.201429E-02 + Hartree pot. SCF incomplete : -0.357143E-07 0.958203E-06 -0.118849E-04 + Pulay + GGA : 0.233124E-01 -0.127581E+00 -0.144283E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 30) : -0.176958E-02 0.441631E-02 -0.679465E-01 + atom # 31 + Hellmann-Feynman : 0.579581E-01 -0.203101E-01 -0.145520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824855E-05 0.543307E-05 -0.798453E-04 + Hartree pot. SCF incomplete : -0.710427E-06 -0.404572E-06 0.264444E-05 + Pulay + GGA : -0.579700E-01 0.203132E-01 0.145390E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 31) : -0.434284E-05 0.811879E-05 -0.207476E-03 + atom # 32 + Hellmann-Feynman : -0.255842E-01 0.500717E-01 -0.206487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265974E-04 0.132005E-04 -0.153374E-02 + Hartree pot. SCF incomplete : -0.295627E-06 0.744161E-07 0.559305E-05 + Pulay + GGA : 0.242962E-01 -0.488377E-01 0.176135E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 32) : -0.131486E-02 0.124729E-02 -0.318800E-01 + atom # 33 + Hellmann-Feynman : -0.398526E-02 0.640175E-01 -0.667414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145785E-05 -0.703611E-06 0.203320E-05 + Hartree pot. SCF incomplete : 0.548745E-06 0.119511E-05 0.202033E-05 + Pulay + GGA : 0.525213E-02 -0.627185E-01 0.625389E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 33) : 0.126597E-02 0.129949E-02 -0.420213E-01 + atom # 34 + Hellmann-Feynman : 0.280980E-01 0.214811E-01 0.536993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112063E-05 0.191679E-04 0.890431E-04 + Hartree pot. SCF incomplete : -0.404692E-06 -0.561667E-06 0.156218E-05 + Pulay + GGA : -0.281801E-01 -0.213818E-01 -0.536610E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 34) : -0.836586E-04 0.117941E-03 0.473597E-03 + atom # 35 + Hellmann-Feynman : 0.143281E-01 -0.511518E-02 0.453029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336655E-05 -0.156614E-04 0.173794E-03 + Hartree pot. SCF incomplete : 0.563651E-06 -0.207820E-06 0.623172E-05 + Pulay + GGA : -0.144559E-01 0.519163E-02 -0.453014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 35) : -0.130548E-03 0.605771E-04 0.195175E-03 + atom # 36 + Hellmann-Feynman : -0.503011E-01 0.326284E-01 -0.454153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357368E-05 -0.409249E-05 -0.120802E-03 + Hartree pot. SCF incomplete : -0.403900E-06 0.355741E-07 0.111529E-05 + Pulay + GGA : 0.502207E-01 -0.324464E-01 0.453772E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 36) : -0.844006E-04 0.177927E-03 -0.501436E-03 + atom # 37 + Hellmann-Feynman : 0.671496E-01 -0.102623E+00 0.592453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110405E-04 -0.218875E-06 0.255906E-03 + Hartree pot. SCF incomplete : 0.965102E-07 -0.624932E-07 0.112402E-05 + Pulay + GGA : -0.669831E-01 0.102645E+00 -0.593097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 37) : 0.177673E-03 0.212957E-04 -0.387105E-03 + atom # 38 + Hellmann-Feynman : -0.857286E-02 0.561020E-01 -0.490966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557228E-05 -0.108975E-04 -0.229825E-03 + Hartree pot. SCF incomplete : -0.530042E-07 -0.266736E-06 0.192242E-05 + Pulay + GGA : 0.845772E-02 -0.558951E-01 0.490990E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 38) : -0.109625E-03 0.195687E-03 -0.203995E-03 + atom # 39 + Hellmann-Feynman : -0.104495E+00 0.423283E-01 0.151905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185861E-04 0.176619E-05 -0.128051E-03 + Hartree pot. SCF incomplete : -0.661281E-06 -0.298238E-06 -0.191656E-05 + Pulay + GGA : 0.104415E+00 -0.421358E-01 -0.152037E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 39) : -0.993459E-04 0.194011E-03 -0.262111E-03 + atom # 40 + Hellmann-Feynman : 0.216663E-01 -0.104448E+00 -0.141890E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607395E-04 -0.225714E-04 0.634322E-02 + Hartree pot. SCF incomplete : 0.735027E-06 0.106898E-05 -0.828760E-05 + Pulay + GGA : -0.213791E-01 0.104187E+00 0.142713E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 40) : 0.227196E-03 -0.281675E-03 0.886030E-01 + atom # 41 + Hellmann-Feynman : 0.928216E-01 -0.182102E+00 0.266319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177724E-04 0.117351E-05 0.184048E-02 + Hartree pot. SCF incomplete : 0.694295E-06 -0.503869E-06 0.138606E-05 + Pulay + GGA : -0.927111E-01 0.181982E+00 -0.271068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 41) : 0.934083E-04 -0.119884E-03 -0.290639E-02 + atom # 42 + Hellmann-Feynman : 0.276870E-01 -0.973339E-01 -0.211073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945260E-03 0.858366E-03 -0.696958E-02 + Hartree pot. SCF incomplete : -0.159195E-05 0.918787E-06 -0.873564E-06 + Pulay + GGA : -0.286660E-01 0.962086E-01 0.217560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 42) : -0.352482E-04 -0.266011E-03 0.578924E-01 + atom # 43 + Hellmann-Feynman : 0.134637E-01 -0.996435E-02 0.191234E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940503E-04 0.187384E-03 0.534170E-02 + Hartree pot. SCF incomplete : 0.376635E-06 0.815785E-06 0.895693E-05 + Pulay + GGA : -0.136193E-01 0.953374E-02 -0.192107E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 43) : -0.611551E-04 -0.242416E-03 -0.338017E-02 + atom # 44 + Hellmann-Feynman : 0.420752E-01 0.244194E-01 0.142733E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199854E-03 -0.156204E-03 -0.302616E-02 + Hartree pot. SCF incomplete : 0.264461E-06 0.193783E-06 -0.136769E-04 + Pulay + GGA : -0.405501E-01 -0.235409E-01 -0.143409E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 44) : 0.132547E-02 0.722528E-03 -0.705640E-01 + atom # 45 + Hellmann-Feynman : 0.114114E-01 0.603276E-01 -0.145391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839758E-05 0.573218E-05 -0.798703E-04 + Hartree pot. SCF incomplete : -0.870495E-06 -0.309596E-06 0.265886E-05 + Pulay + GGA : -0.114199E-01 -0.603354E-01 0.145262E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 45) : -0.972788E-06 -0.240220E-05 -0.206257E-03 + atom # 46 + Hellmann-Feynman : -0.310821E-01 -0.179190E-01 -0.192031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.827270E-06 -0.322350E-06 -0.151571E-02 + Hartree pot. SCF incomplete : 0.995517E-06 0.600335E-06 0.716723E-05 + Pulay + GGA : 0.288334E-01 0.165757E-01 0.164306E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 46) : -0.224856E-02 -0.134303E-02 -0.292337E-01 + atom # 47 + Hellmann-Feynman : 0.730843E-02 0.426561E-02 -0.757542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.411062E-05 -0.115842E-05 0.172325E-04 + Hartree pot. SCF incomplete : 0.121361E-06 0.778592E-07 0.166498E-06 + Pulay + GGA : -0.622883E-02 -0.364929E-02 0.713885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 47) : 0.107561E-02 0.615237E-03 -0.436404E-01 + atom # 48 + Hellmann-Feynman : 0.325500E-01 0.136545E-01 0.537021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160247E-04 -0.102040E-04 0.892564E-04 + Hartree pot. SCF incomplete : -0.737724E-06 -0.110489E-06 0.151143E-05 + Pulay + GGA : -0.325221E-01 -0.137573E-01 -0.536637E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 48) : 0.431936E-04 -0.113151E-03 0.474459E-03 + atom # 49 + Hellmann-Feynman : -0.229928E-01 -0.131946E-01 0.462722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.618744E-05 -0.310388E-05 0.206530E-03 + Hartree pot. SCF incomplete : -0.166730E-05 -0.897244E-06 0.555400E-05 + Pulay + GGA : 0.228463E-01 0.131209E-01 -0.462602E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 49) : -0.154425E-03 -0.776881E-04 0.331951E-03 + atom # 50 + Hellmann-Feynman : 0.952755E-01 0.550541E-01 -0.467813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.857501E-05 -0.478314E-05 -0.114674E-03 + Hartree pot. SCF incomplete : -0.543260E-06 -0.307773E-06 0.721219E-06 + Pulay + GGA : -0.952469E-01 -0.550266E-01 0.467354E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 50) : 0.194400E-04 0.223410E-04 -0.572714E-03 + atom # 51 + Hellmann-Feynman : -0.553714E-01 0.109392E+00 0.592588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.569903E-05 0.914566E-05 0.255637E-03 + Hartree pot. SCF incomplete : 0.439078E-08 0.168178E-06 0.110899E-05 + Pulay + GGA : 0.554409E-01 -0.109228E+00 -0.593228E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 51) : 0.752589E-04 0.172994E-03 -0.383542E-03 + atom # 52 + Hellmann-Feynman : 0.436991E-01 0.253595E-01 -0.465439E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186306E-04 0.986465E-05 -0.294380E-03 + Hartree pot. SCF incomplete : 0.401568E-06 0.205378E-06 0.195420E-05 + Pulay + GGA : -0.437335E-01 -0.253568E-01 0.465753E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 52) : -0.154038E-04 0.126890E-04 0.210770E-04 + atom # 53 + Hellmann-Feynman : 0.307913E-01 0.178395E-01 0.178767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369073E-05 0.916603E-06 -0.147724E-03 + Hartree pot. SCF incomplete : -0.122669E-05 -0.722181E-06 -0.215919E-05 + Pulay + GGA : -0.306854E-01 -0.177595E-01 -0.178598E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 53) : 0.108344E-03 0.802067E-04 0.188414E-04 + atom # 54 + Hellmann-Feynman : -0.795244E-01 0.708809E-01 -0.141888E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.799720E-04 0.158423E-04 0.632749E-02 + Hartree pot. SCF incomplete : 0.132354E-05 0.974887E-07 -0.824962E-05 + Pulay + GGA : 0.794235E-01 -0.704993E-01 0.142711E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 54) : -0.179598E-03 0.397531E-03 0.886159E-01 + atom # 55 + Hellmann-Feynman : 0.251656E-01 0.144157E-01 0.188179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352044E-04 -0.215533E-04 0.200835E-02 + Hartree pot. SCF incomplete : -0.344988E-06 -0.186907E-06 -0.408145E-06 + Pulay + GGA : -0.248851E-01 -0.142275E-01 -0.193041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 55) : 0.244942E-03 0.166476E-03 -0.285316E-02 + atom # 56 + Hellmann-Feynman : -0.410803E-01 -0.239877E-01 -0.175061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538120E-03 0.320734E-03 -0.661685E-02 + Hartree pot. SCF incomplete : 0.488109E-06 0.267905E-06 0.722968E-06 + Pulay + GGA : 0.406243E-01 0.236650E-01 0.181558E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 56) : 0.826542E-04 -0.167472E-05 0.583526E-01 + atom # 57 + Hellmann-Feynman : 0.474245E-01 -0.143628E+00 0.197624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.915956E-04 0.252596E-03 0.489688E-02 + Hartree pot. SCF incomplete : -0.798531E-06 -0.207816E-06 0.929106E-05 + Pulay + GGA : -0.450989E-01 0.137526E+00 -0.198552E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 57) : 0.223329E-02 -0.585000E-02 -0.437554E-02 + atom # 58 + Hellmann-Feynman : 0.102548E+00 -0.877405E-01 0.143625E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607373E-03 0.357455E-03 -0.201421E-02 + Hartree pot. SCF incomplete : 0.825668E-06 -0.566709E-06 -0.117579E-04 + Pulay + GGA : -0.989624E-01 0.835809E-01 -0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 58) : 0.297938E-02 -0.380268E-02 -0.679493E-01 + atom # 59 + Hellmann-Feynman : -0.528633E-01 -0.523705E-01 -0.107291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239060E-04 0.931799E-06 -0.984122E-04 + Hartree pot. SCF incomplete : -0.687071E-06 -0.112592E-05 0.366250E-05 + Pulay + GGA : 0.528530E-01 0.522932E-01 0.107163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 59) : 0.128830E-04 -0.774708E-04 -0.222443E-03 + atom # 60 + Hellmann-Feynman : 0.302760E-01 -0.470837E-01 -0.206687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190327E-05 -0.294256E-04 -0.153360E-02 + Hartree pot. SCF incomplete : -0.119063E-06 -0.333039E-06 0.561980E-05 + Pulay + GGA : -0.298260E-01 0.452920E-01 0.176330E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 60) : 0.447975E-03 -0.182146E-02 -0.318846E-01 + atom # 61 + Hellmann-Feynman : 0.533859E-01 -0.352992E-01 -0.667599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235282E-05 0.120223E-05 0.225805E-05 + Hartree pot. SCF incomplete : 0.127151E-05 -0.176478E-06 0.209452E-05 + Pulay + GGA : -0.516200E-01 0.357358E-01 0.625565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 61) : 0.176482E-02 0.437683E-03 -0.420298E-01 + atom # 62 + Hellmann-Feynman : -0.847293E-01 -0.218828E-01 0.496881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346382E-05 0.491052E-05 0.114930E-03 + Hartree pot. SCF incomplete : -0.597010E-08 0.130089E-05 0.160058E-05 + Pulay + GGA : 0.848371E-01 0.217162E-01 -0.496840E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 62) : 0.111218E-03 -0.160397E-03 0.157593E-03 + atom # 63 + Hellmann-Feynman : 0.256894E-02 0.151401E-01 0.453067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153325E-04 0.569478E-05 0.173998E-03 + Hartree pot. SCF incomplete : 0.103521E-06 0.658548E-06 0.619620E-05 + Pulay + GGA : -0.257250E-02 -0.152805E-01 -0.453047E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 63) : -0.187849E-04 -0.134043E-03 0.200220E-03 + atom # 64 + Hellmann-Feynman : 0.317018E-02 -0.599165E-01 -0.454208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496697E-05 -0.107350E-05 -0.120501E-03 + Hartree pot. SCF incomplete : -0.318247E-06 -0.489909E-06 0.108072E-05 + Pulay + GGA : -0.306615E-02 0.597670E-01 0.453822E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 64) : 0.987496E-04 -0.150995E-03 -0.505746E-03 + atom # 65 + Hellmann-Feynman : 0.689792E-01 0.659001E-01 0.781195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201781E-04 0.243365E-04 0.347871E-03 + Hartree pot. SCF incomplete : 0.182496E-06 0.367848E-07 0.262483E-05 + Pulay + GGA : -0.689362E-01 -0.659219E-01 -0.782285E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 65) : 0.230166E-04 0.257453E-05 -0.739107E-03 + atom # 66 + Hellmann-Feynman : 0.442297E-01 -0.354319E-01 -0.491006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.605327E-05 0.107153E-04 -0.229072E-03 + Hartree pot. SCF incomplete : -0.287622E-06 0.130411E-06 0.187501E-05 + Pulay + GGA : -0.441222E-01 0.352415E-01 0.491034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 66) : 0.101182E-03 -0.179571E-03 -0.198782E-03 + atom # 67 + Hellmann-Feynman : -0.154735E-01 -0.111707E+00 0.151891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849869E-05 -0.165342E-04 -0.129127E-03 + Hartree pot. SCF incomplete : -0.629153E-06 -0.400154E-06 -0.190613E-05 + Pulay + GGA : 0.155706E-01 0.111552E+00 -0.152022E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 67) : 0.879652E-04 -0.172204E-03 -0.261770E-03 + atom # 68 + Hellmann-Feynman : -0.225038E+00 0.343724E+00 -0.145601E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328885E-03 0.208059E-02 0.446928E-02 + Hartree pot. SCF incomplete : 0.164636E-05 -0.177393E-05 -0.513418E-05 + Pulay + GGA : 0.228927E+00 -0.351365E+00 0.146384E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 68) : 0.421977E-02 -0.556178E-02 0.828450E-01 + atom # 69 + Hellmann-Feynman : -0.111324E+00 0.171492E+00 0.266532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518519E-05 -0.184508E-04 0.184009E-02 + Hartree pot. SCF incomplete : -0.832252E-07 0.887298E-06 0.137433E-05 + Pulay + GGA : 0.111239E+00 -0.171284E+00 -0.271297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 69) : -0.907257E-04 0.190599E-03 -0.292355E-02 + atom # 70 + Hellmann-Feynman : -0.702525E-01 0.722123E-01 -0.211069E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119853E-02 0.417757E-03 -0.698231E-02 + Hartree pot. SCF incomplete : -0.481398E-08 -0.185047E-05 -0.883729E-06 + Pulay + GGA : 0.688117E-01 -0.725735E-01 0.217555E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 70) : -0.242289E-03 0.547163E-04 0.578758E-01 + atom # 71 + Hellmann-Feynman : 0.104755E+00 -0.602837E-01 0.196057E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103595E-03 0.409019E-04 0.460063E-02 + Hartree pot. SCF incomplete : 0.224190E-05 -0.177873E-05 0.933487E-05 + Pulay + GGA : -0.102342E+00 0.588931E-01 -0.197134E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 71) : 0.231165E-02 -0.135143E-02 -0.616184E-02 + atom # 72 + Hellmann-Feynman : 0.104021E+00 -0.600396E-01 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590200E-03 0.299785E-03 -0.998588E-03 + Hartree pot. SCF incomplete : 0.545869E-06 0.155279E-05 -0.900557E-05 + Pulay + GGA : -0.986591E-01 0.569320E-01 -0.144518E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 72) : 0.477235E-02 -0.280630E-02 -0.621310E-01 + atom # 73 + Hellmann-Feynman : 0.135059E+00 -0.780927E-01 -0.468736E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312920E-04 -0.171605E-04 -0.137350E-03 + Hartree pot. SCF incomplete : 0.182481E-05 0.144692E-05 0.549786E-05 + Pulay + GGA : -0.134958E+00 0.780323E-01 0.466964E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 73) : 0.134000E-03 -0.760996E-04 -0.309025E-03 + atom # 74 + Hellmann-Feynman : 0.111444E-01 -0.818882E-01 -0.183388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156752E-04 -0.130267E-04 -0.154961E-02 + Hartree pot. SCF incomplete : 0.114184E-05 -0.165228E-05 0.394168E-05 + Pulay + GGA : -0.100794E-01 0.784598E-01 0.151673E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 74) : 0.108180E-02 -0.344311E-02 -0.332611E-01 + atom # 75 + Hellmann-Feynman : 0.888897E-02 -0.518684E-02 -0.645297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172705E-04 -0.867284E-05 -0.999832E-05 + Hartree pot. SCF incomplete : 0.135607E-05 -0.338821E-06 0.348445E-05 + Pulay + GGA : -0.796789E-02 0.464756E-02 0.601537E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 75) : 0.939706E-03 -0.548286E-03 -0.437667E-01 + atom # 76 + Hellmann-Feynman : 0.770026E-03 -0.386674E-03 0.533193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100813E-04 -0.555448E-05 0.116731E-03 + Hartree pot. SCF incomplete : -0.921686E-06 0.528522E-07 0.145954E-05 + Pulay + GGA : -0.657142E-03 0.331331E-03 -0.533599E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 76) : 0.122044E-03 -0.608447E-04 -0.287901E-03 + atom # 77 + Hellmann-Feynman : -0.400499E-02 -0.358486E-01 0.497996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100770E-04 -0.210234E-05 0.207662E-03 + Hartree pot. SCF incomplete : -0.956540E-07 0.167815E-06 0.639992E-05 + Pulay + GGA : 0.406959E-02 0.357282E-01 -0.498120E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 77) : 0.544263E-04 -0.122349E-03 0.898004E-04 + atom # 78 + Hellmann-Feynman : -0.382925E-01 0.221668E-01 -0.505312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718046E-05 0.437388E-05 -0.139653E-03 + Hartree pot. SCF incomplete : 0.166978E-05 0.372344E-05 -0.119140E-06 + Pulay + GGA : 0.384625E-01 -0.222629E-01 0.504734E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 78) : 0.164527E-03 -0.879844E-04 -0.717542E-03 + atom # 79 + Hellmann-Feynman : 0.173849E+00 -0.100472E+00 0.662958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873219E-05 0.848249E-05 0.352352E-03 + Hartree pot. SCF incomplete : 0.307134E-05 -0.661208E-06 0.280446E-05 + Pulay + GGA : -0.173821E+00 0.100417E+00 -0.664206E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 79) : 0.223654E-04 -0.467277E-04 -0.893112E-03 + atom # 80 + Hellmann-Feynman : -0.178750E-01 0.552150E-01 -0.513235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922265E-05 0.220995E-04 -0.243007E-03 + Hartree pot. SCF incomplete : -0.424947E-06 -0.388570E-06 0.108312E-05 + Pulay + GGA : 0.179667E-01 -0.552835E-01 0.512575E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 80) : 0.100571E-03 -0.467417E-04 -0.901753E-03 + atom # 81 + Hellmann-Feynman : -0.525224E-01 0.304192E-01 0.927588E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168494E-04 0.100246E-04 -0.163160E-03 + Hartree pot. SCF incomplete : -0.411562E-06 -0.344372E-06 -0.200864E-05 + Pulay + GGA : 0.525811E-01 -0.304621E-01 -0.933692E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 81) : 0.414454E-04 -0.332216E-04 -0.775555E-03 + atom # 82 + Hellmann-Feynman : -0.456240E+01 0.263455E+01 -0.524062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106653E-01 -0.612874E-02 0.168006E-01 + Hartree pot. SCF incomplete : -0.837039E-06 0.475169E-06 0.197382E-05 + Pulay + GGA : 0.454990E+01 -0.262736E+01 0.531356E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 82) : -0.183686E-02 0.106262E-02 0.897375E-01 + atom # 83 + Hellmann-Feynman : 0.202566E+00 -0.203774E+00 0.253020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195416E-03 0.233919E-04 0.205590E-02 + Hartree pot. SCF incomplete : -0.488101E-06 0.146968E-05 0.122154E-05 + Pulay + GGA : -0.202740E+00 0.203530E+00 -0.258141E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 83) : 0.212564E-04 -0.218947E-03 -0.306417E-02 + atom # 84 + Hellmann-Feynman : -0.789772E+00 0.455749E+00 -0.120338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177480E-03 -0.785403E-04 -0.465975E-02 + Hartree pot. SCF incomplete : -0.883186E-06 0.195965E-07 -0.194649E-05 + Pulay + GGA : 0.790424E+00 -0.456157E+00 0.126227E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 84) : 0.828206E-03 -0.485813E-03 0.542249E-01 + atom # 85 + Hellmann-Feynman : 0.147305E+00 0.851353E-01 0.194702E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312799E-03 -0.199337E-03 0.487082E-02 + Hartree pot. SCF incomplete : -0.635663E-06 -0.332201E-06 0.398089E-05 + Pulay + GGA : -0.140910E+00 -0.814428E-01 -0.195842E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 85) : 0.608158E-02 0.349281E-02 -0.652158E-02 + atom # 86 + Hellmann-Feynman : 0.150295E+00 -0.210167E-01 0.144424E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.708827E-03 -0.209649E-03 -0.123442E-02 + Hartree pot. SCF incomplete : 0.104177E-05 0.243020E-06 -0.989825E-05 + Pulay + GGA : -0.143380E+00 0.205616E-01 -0.145044E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 86) : 0.620726E-02 -0.664574E-03 -0.631693E-01 + atom # 87 + Hellmann-Feynman : -0.104297E-02 -0.534927E-03 -0.839890E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278015E-04 0.167627E-04 -0.107102E-03 + Hartree pot. SCF incomplete : -0.937412E-05 -0.535369E-05 0.697111E-06 + Pulay + GGA : 0.113220E-02 0.589036E-03 0.838819E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 87) : 0.107655E-03 0.655178E-04 -0.213549E-03 + atom # 88 + Hellmann-Feynman : 0.762822E-01 0.311523E-01 -0.183579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192696E-04 -0.680394E-05 -0.154976E-02 + Hartree pot. SCF incomplete : 0.193679E-05 -0.949899E-06 0.645844E-05 + Pulay + GGA : -0.728249E-01 -0.304216E-01 0.151854E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 88) : 0.347848E-02 0.722949E-03 -0.332685E-01 + atom # 89 + Hellmann-Feynman : 0.538228E-01 -0.117276E-01 -0.646524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262079E-04 0.130058E-04 -0.496912E-05 + Hartree pot. SCF incomplete : 0.572693E-05 0.355795E-05 0.125903E-04 + Pulay + GGA : -0.521929E-01 0.109529E-01 0.605222E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 89) : 0.166182E-02 -0.758170E-03 -0.412945E-01 + atom # 90 + Hellmann-Feynman : -0.750201E-01 -0.433575E-01 0.515543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.960915E-05 0.544445E-05 0.125428E-03 + Hartree pot. SCF incomplete : 0.469778E-05 0.268589E-05 -0.276275E-05 + Pulay + GGA : 0.750726E-01 0.433950E-01 -0.515525E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 90) : 0.667473E-04 0.455538E-04 0.141175E-03 + atom # 91 + Hellmann-Feynman : 0.289758E-01 0.213745E-01 0.498042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258088E-05 0.105473E-04 0.207437E-03 + Hartree pot. SCF incomplete : -0.395309E-05 0.256747E-05 0.378790E-05 + Pulay + GGA : -0.288309E-01 -0.213655E-01 -0.498163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 91) : 0.138388E-03 0.221854E-04 0.904033E-04 + atom # 92 + Hellmann-Feynman : -0.161845E-01 -0.635706E-01 -0.486527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.799672E-05 0.115830E-04 -0.122644E-03 + Hartree pot. SCF incomplete : -0.645351E-05 -0.618369E-05 0.658575E-05 + Pulay + GGA : 0.163543E-01 0.635597E-01 0.486217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 92) : 0.155367E-03 -0.558097E-05 -0.426721E-03 + atom # 93 + Hellmann-Feynman : 0.526966E-01 0.302239E-01 0.801026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.848584E-05 -0.654947E-05 0.262119E-03 + Hartree pot. SCF incomplete : 0.254970E-06 0.127166E-06 0.191534E-05 + Pulay + GGA : -0.525422E-01 -0.301158E-01 -0.802241E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 93) : 0.146158E-03 0.101669E-03 -0.951638E-03 + atom # 94 + Hellmann-Feynman : -0.568341E-01 -0.121533E-01 -0.513179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136123E-04 -0.193245E-04 -0.243975E-03 + Hartree pot. SCF incomplete : 0.171727E-06 0.304967E-07 -0.827570E-06 + Pulay + GGA : 0.569429E-01 0.121191E-01 0.512511E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 94) : 0.953425E-04 -0.534813E-04 -0.912532E-03 + atom # 95 + Hellmann-Feynman : -0.441237E-02 -0.274723E-01 0.182415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124092E-04 -0.115508E-05 -0.173522E-03 + Hartree pot. SCF incomplete : 0.114476E-09 0.375097E-06 -0.160612E-05 + Pulay + GGA : 0.450683E-02 0.274994E-01 -0.182704E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 95) : 0.106865E-03 0.263359E-04 -0.464566E-03 + atom # 96 + Hellmann-Feynman : -0.991109E+00 -0.571326E+00 -0.137092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510639E-02 -0.289948E-02 0.586585E-02 + Hartree pot. SCF incomplete : -0.542817E-06 -0.288904E-06 -0.226207E-05 + Pulay + GGA : 0.100634E+01 0.580022E+00 0.137816E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 96) : 0.101264E-01 0.579625E-02 0.783361E-01 + atom # 97 + Hellmann-Feynman : 0.277636E+00 -0.736094E-01 0.253262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822168E-04 -0.179235E-03 0.205101E-02 + Hartree pot. SCF incomplete : -0.146513E-05 0.525755E-07 0.889124E-06 + Pulay + GGA : -0.277507E+00 0.738465E-01 -0.258368E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 97) : 0.209407E-03 0.579015E-04 -0.305394E-02 + atom # 98 + Hellmann-Feynman : -0.246927E+00 -0.270696E-01 -0.198294E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.575073E-03 -0.181944E-02 -0.845529E-02 + Hartree pot. SCF incomplete : -0.186342E-06 -0.143061E-05 -0.176298E-05 + Pulay + GGA : 0.248091E+00 0.293710E-01 0.204772E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 98) : 0.588418E-03 0.480561E-03 0.563184E-01 + atom # 99 + Hellmann-Feynman : 0.100721E+00 0.113264E+00 0.197621E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189850E-03 -0.234260E-03 0.489662E-02 + Hartree pot. SCF incomplete : -0.221767E-06 0.126859E-07 0.613516E-05 + Pulay + GGA : -0.965997E-01 -0.108197E+00 -0.198549E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 99) : 0.393144E-02 0.483358E-02 -0.437365E-02 + atom # 100 + Hellmann-Feynman : 0.570209E-01 0.140685E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500410E-03 -0.569656E-03 -0.123432E-02 + Hartree pot. SCF incomplete : 0.721400E-06 0.841773E-06 -0.100054E-04 + Pulay + GGA : -0.539527E-01 -0.134470E+00 -0.145040E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 100) : 0.256856E-02 0.564650E-02 -0.631830E-01 + atom # 101 + Hellmann-Feynman : 0.716428E-01 -0.194426E-01 -0.107326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117650E-04 0.213972E-04 -0.985086E-04 + Hartree pot. SCF incomplete : -0.350052E-05 -0.337639E-05 0.163156E-05 + Pulay + GGA : -0.715673E-01 0.194784E-01 0.107195E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 101) : 0.602350E-04 0.537885E-04 -0.228565E-03 + atom # 102 + Hellmann-Feynman : 0.651745E-01 0.503901E-01 -0.183561E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362047E-05 0.202602E-04 -0.154977E-02 + Hartree pot. SCF incomplete : 0.992634E-07 0.209574E-05 0.644566E-05 + Pulay + GGA : -0.627754E-01 -0.478253E-01 0.151838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 102) : 0.240280E-02 0.258720E-02 -0.332665E-01 + atom # 103 + Hellmann-Feynman : 0.167836E-01 0.524942E-01 -0.646553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232094E-04 0.181425E-04 -0.502825E-05 + Hartree pot. SCF incomplete : 0.595558E-05 0.317558E-05 0.126141E-04 + Pulay + GGA : -0.166305E-01 -0.507118E-01 0.605246E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 103) : 0.182278E-03 0.180371E-02 -0.412992E-01 + atom # 104 + Hellmann-Feynman : 0.612321E-01 -0.622402E-01 0.496868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532818E-05 0.691524E-06 0.114179E-03 + Hartree pot. SCF incomplete : 0.274274E-05 0.835568E-06 -0.141712E-05 + Pulay + GGA : -0.611454E-01 0.624262E-01 -0.496825E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 104) : 0.841058E-04 0.187589E-03 0.155731E-03 + atom # 105 + Hellmann-Feynman : 0.330928E-01 0.144262E-01 0.498033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.748375E-05 -0.729453E-05 0.207282E-03 + Hartree pot. SCF incomplete : 0.243789E-06 -0.465199E-05 0.376229E-05 + Pulay + GGA : -0.330178E-01 -0.143000E-01 -0.498156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 105) : 0.827085E-04 0.114251E-03 0.879942E-04 + atom # 106 + Hellmann-Feynman : -0.632081E-01 0.176635E-01 -0.486324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594524E-05 -0.132403E-04 -0.122736E-03 + Hartree pot. SCF incomplete : -0.875494E-05 -0.300232E-05 0.664894E-05 + Pulay + GGA : 0.632775E-01 -0.175048E-01 0.486014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 106) : 0.665927E-04 0.142488E-03 -0.425786E-03 + atom # 107 + Hellmann-Feynman : -0.916486E-01 0.267787E-01 0.781175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.875501E-05 -0.250178E-04 0.349998E-03 + Hartree pot. SCF incomplete : 0.905494E-06 -0.373953E-06 0.245123E-05 + Pulay + GGA : 0.916269E-01 -0.266878E-01 -0.782297E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 107) : -0.295387E-04 0.655726E-04 -0.769021E-03 + atom # 108 + Hellmann-Feynman : -0.388271E-01 -0.431463E-01 -0.513136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229453E-04 -0.313643E-05 -0.244036E-03 + Hartree pot. SCF incomplete : 0.143927E-06 0.881451E-07 -0.801740E-06 + Pulay + GGA : 0.388422E-01 0.432726E-01 0.512472E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 108) : -0.771050E-05 0.123239E-03 -0.908201E-03 + atom # 109 + Hellmann-Feynman : -0.260868E-01 0.987618E-02 0.182489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751361E-05 0.898878E-05 -0.172832E-03 + Hartree pot. SCF incomplete : 0.328643E-06 -0.166454E-06 -0.162150E-05 + Pulay + GGA : 0.261354E-01 -0.978674E-02 -0.182774E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 109) : 0.564631E-04 0.982621E-04 -0.460099E-03 + atom # 110 + Hellmann-Feynman : -0.185559E+00 -0.367020E+00 -0.145611E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190774E-02 -0.738262E-03 0.449834E-02 + Hartree pot. SCF incomplete : 0.137852E-06 0.230119E-05 -0.484963E-05 + Pulay + GGA : 0.190208E+00 0.374408E+00 0.146393E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 110) : 0.274143E-02 0.665196E-02 0.826945E-01 + atom # 111 + Hellmann-Feynman : 0.754034E-01 0.276822E+00 0.253197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113488E-03 0.161590E-03 0.206146E-02 + Hartree pot. SCF incomplete : -0.677013E-06 -0.130387E-05 0.922352E-06 + Pulay + GGA : -0.751186E-01 -0.276821E+00 -0.258326E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 111) : 0.170633E-03 0.161027E-03 -0.306691E-02 + atom # 112 + Hellmann-Feynman : -0.146693E+00 -0.200614E+00 -0.198336E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187562E-02 0.422348E-03 -0.846224E-02 + Hartree pot. SCF incomplete : -0.132874E-05 0.579182E-06 -0.175183E-05 + Pulay + GGA : 0.149316E+00 0.200417E+00 0.204815E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 112) : 0.746081E-03 0.225828E-03 0.563312E-01 + atom # 113 + Hellmann-Feynman : -0.496197E-05 0.182998E+00 0.187018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318486E-07 -0.305048E-03 0.539595E-02 + Hartree pot. SCF incomplete : 0.937831E-07 0.100218E-05 0.487167E-05 + Pulay + GGA : 0.393556E-05 -0.176709E+00 -0.188021E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 113) : -0.964475E-06 0.598492E-02 -0.462560E-02 + atom # 114 + Hellmann-Feynman : 0.251393E-01 0.132789E+00 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415901E-04 -0.766247E-03 -0.201451E-02 + Hartree pot. SCF incomplete : 0.200456E-05 0.468774E-06 -0.101788E-04 + Pulay + GGA : -0.233317E-01 -0.127606E+00 -0.144283E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 114) : 0.176801E-02 0.441668E-02 -0.679468E-01 + atom # 115 + Hellmann-Feynman : -0.136146E-04 0.180082E-01 -0.154577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184873E-07 -0.155296E-04 -0.863550E-04 + Hartree pot. SCF incomplete : 0.443808E-05 -0.105234E-05 0.480007E-05 + Pulay + GGA : 0.811170E-05 -0.179196E-01 0.154310E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 115) : -0.104636E-05 0.719556E-04 -0.348794E-03 + atom # 116 + Hellmann-Feynman : -0.322088E-04 0.143722E+00 -0.205758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489913E-08 0.124767E-06 -0.155027E-02 + Hartree pot. SCF incomplete : -0.798450E-07 0.675662E-06 0.742851E-05 + Pulay + GGA : 0.309855E-04 -0.139354E+00 0.174177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 116) : -0.129827E-05 0.436871E-02 -0.331232E-01 + atom # 117 + Hellmann-Feynman : 0.399250E-02 0.640417E-01 -0.667421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144018E-05 -0.697024E-06 0.204265E-05 + Hartree pot. SCF incomplete : 0.232285E-05 -0.627160E-07 0.538855E-05 + Pulay + GGA : -0.526454E-02 -0.627407E-01 0.625391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 117) : -0.126828E-02 0.130033E-02 -0.420224E-01 + atom # 118 + Hellmann-Feynman : -0.111293E-04 0.737931E-01 0.567165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395901E-07 -0.114658E-04 0.101199E-03 + Hartree pot. SCF incomplete : 0.380445E-06 0.766210E-06 0.127609E-05 + Pulay + GGA : 0.835290E-05 -0.735954E-01 -0.567032E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 118) : -0.235635E-05 0.187005E-03 0.235406E-03 + atom # 119 + Hellmann-Feynman : -0.344358E-04 -0.117543E-02 0.453093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114308E-07 -0.282946E-05 0.202689E-03 + Hartree pot. SCF incomplete : 0.110166E-04 -0.692734E-07 0.666973E-05 + Pulay + GGA : 0.209121E-04 0.132684E-02 -0.453151E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 119) : -0.251849E-05 0.148517E-03 0.152275E-03 + atom # 120 + Hellmann-Feynman : 0.503308E-01 0.326235E-01 -0.454163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357731E-05 -0.410457E-05 -0.120763E-03 + Hartree pot. SCF incomplete : -0.657399E-05 0.352056E-05 0.340895E-05 + Pulay + GGA : -0.502429E-01 -0.324452E-01 0.453777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 120) : 0.849155E-04 0.177630E-03 -0.503324E-03 + atom # 121 + Hellmann-Feynman : 0.462029E-05 -0.115290E+00 0.699547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308967E-07 -0.503052E-04 0.324594E-03 + Hartree pot. SCF incomplete : 0.679341E-06 0.127251E-05 0.667148E-06 + Pulay + GGA : -0.407434E-05 0.115111E+00 -0.700058E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 121) : 0.119439E-05 -0.227345E-03 -0.185809E-03 + atom # 122 + Hellmann-Feynman : -0.102987E-04 0.169751E-01 -0.501723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438347E-07 -0.163290E-04 -0.247582E-03 + Hartree pot. SCF incomplete : 0.754443E-08 -0.521856E-06 -0.273948E-06 + Pulay + GGA : 0.825531E-05 -0.166996E-01 0.501436E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 122) : -0.199196E-05 0.258647E-03 -0.535169E-03 + atom # 123 + Hellmann-Feynman : 0.104555E+00 0.423267E-01 0.151887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185699E-04 0.175965E-05 -0.128055E-03 + Hartree pot. SCF incomplete : -0.282694E-06 -0.739115E-07 -0.134490E-06 + Pulay + GGA : -0.104471E+00 -0.421343E-01 -0.152021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 123) : 0.102515E-03 0.194079E-03 -0.262393E-03 + atom # 124 + Hellmann-Feynman : -0.405115E-04 -0.366191E-01 -0.141275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.651622E-06 0.112180E-04 0.667607E-02 + Hartree pot. SCF incomplete : -0.185693E-06 0.337014E-05 -0.812072E-05 + Pulay + GGA : 0.211355E-04 0.361167E-01 0.142091E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 124) : -0.202133E-04 -0.487821E-03 0.883337E-01 + atom # 125 + Hellmann-Feynman : 0.201278E-04 -0.113143E+00 0.365070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161135E-06 -0.131705E-03 0.208474E-02 + Hartree pot. SCF incomplete : 0.164687E-06 -0.929375E-06 0.113524E-05 + Pulay + GGA : -0.180493E-04 0.112733E+00 -0.369524E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 125) : 0.208203E-05 -0.542747E-03 -0.236867E-02 + atom # 126 + Hellmann-Feynman : -0.275291E-01 -0.972680E-01 -0.211083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943714E-03 0.858041E-03 -0.696968E-02 + Hartree pot. SCF incomplete : 0.693143E-06 0.712194E-06 -0.144205E-05 + Pulay + GGA : 0.285925E-01 0.961419E-01 0.217570E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 126) : 0.120430E-03 -0.267346E-03 0.579007E-01 + atom # 127 + Hellmann-Feynman : 0.243826E-01 0.142637E-01 0.192463E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119817E-04 -0.121097E-04 0.554477E-02 + Hartree pot. SCF incomplete : -0.137250E-05 -0.753373E-06 0.742025E-05 + Pulay + GGA : -0.234781E-01 -0.137434E-01 -0.193129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 127) : 0.915075E-03 0.507443E-03 -0.110426E-02 + atom # 128 + Hellmann-Feynman : 0.212231E-04 0.244494E+00 0.141864E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215577E-07 -0.226030E-03 -0.353737E-02 + Hartree pot. SCF incomplete : 0.434166E-06 -0.180571E-05 -0.138686E-04 + Pulay + GGA : -0.217124E-04 -0.236755E+00 -0.142563E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 128) : -0.766877E-07 0.751082E-02 -0.734996E-01 + atom # 129 + Hellmann-Feynman : -0.174173E+00 -0.100588E+00 -0.152296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.282948E-04 -0.155347E-04 -0.772885E-04 + Hartree pot. SCF incomplete : 0.104987E-05 0.657242E-06 0.379319E-05 + Pulay + GGA : 0.174060E+00 0.100523E+00 0.152014E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 129) : -0.140501E-03 -0.798893E-04 -0.355101E-03 + atom # 130 + Hellmann-Feynman : 0.480458E-01 0.512107E-01 -0.156834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394155E-05 0.413568E-05 -0.154500E-02 + Hartree pot. SCF incomplete : -0.643856E-06 0.396704E-06 0.710440E-05 + Pulay + GGA : -0.458233E-01 -0.500856E-01 0.129959E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 130) : 0.221790E-02 0.112958E-02 -0.284127E-01 + atom # 131 + Hellmann-Feynman : 0.175282E-04 -0.329124E-01 -0.721550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113725E-07 0.658852E-06 -0.138674E-04 + Hartree pot. SCF incomplete : -0.160381E-05 -0.182220E-05 0.165196E-05 + Pulay + GGA : -0.153863E-04 0.332629E-01 0.681629E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 131) : 0.526666E-06 0.349356E-03 -0.399330E-01 + atom # 132 + Hellmann-Feynman : -0.777294E-01 -0.447964E-01 0.517132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940515E-05 -0.482536E-05 0.121298E-03 + Hartree pot. SCF incomplete : 0.942814E-06 0.546417E-06 0.115391E-05 + Pulay + GGA : 0.776938E-01 0.447799E-01 -0.517142E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 132) : -0.440577E-04 -0.208028E-04 0.112924E-03 + atom # 133 + Hellmann-Feynman : 0.507266E-02 0.416393E-02 0.463860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188919E-05 0.641366E-05 0.209748E-03 + Hartree pot. SCF incomplete : -0.555444E-07 0.501218E-06 0.546726E-05 + Pulay + GGA : -0.508182E-02 -0.410410E-02 -0.463989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 133) : -0.732626E-05 0.667420E-04 0.856422E-04 + atom # 134 + Hellmann-Feynman : 0.476510E-05 -0.116848E+00 -0.433917E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100266E-07 0.889999E-05 -0.109557E-03 + Hartree pot. SCF incomplete : 0.359447E-06 -0.163108E-06 0.478942E-06 + Pulay + GGA : -0.469286E-05 0.116785E+00 0.433362E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 134) : 0.421662E-06 -0.542547E-04 -0.663981E-03 + atom # 135 + Hellmann-Feynman : -0.173378E-01 -0.100646E-01 0.657279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157906E-04 -0.751118E-05 0.317297E-03 + Hartree pot. SCF incomplete : 0.357128E-06 0.212395E-06 0.158593E-05 + Pulay + GGA : 0.174016E-01 0.101043E-01 -0.657771E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 135) : 0.483826E-04 0.323540E-04 -0.172778E-03 + atom # 136 + Hellmann-Feynman : -0.779207E-01 0.593903E-01 -0.537180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319759E-05 0.149779E-04 -0.259802E-03 + Hartree pot. SCF incomplete : 0.246159E-06 -0.475092E-06 0.162549E-05 + Pulay + GGA : 0.778577E-01 -0.592208E-01 0.537039E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 136) : -0.595618E-04 0.183992E-03 -0.398779E-03 + atom # 137 + Hellmann-Feynman : 0.230650E-04 -0.173828E+00 0.191604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229599E-07 -0.167204E-04 -0.139769E-03 + Hartree pot. SCF incomplete : 0.744621E-07 -0.575484E-06 0.534504E-07 + Pulay + GGA : -0.245652E-04 0.173728E+00 -0.191448E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 137) : -0.140270E-05 -0.117310E-03 0.166432E-04 + atom # 138 + Hellmann-Feynman : -0.117342E-01 -0.693432E-02 -0.143316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875927E-04 0.915307E-04 0.551086E-02 + Hartree pot. SCF incomplete : -0.304753E-07 -0.152655E-07 -0.989793E-05 + Pulay + GGA : 0.116582E-01 0.688162E-02 0.144150E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 138) : 0.115008E-04 0.388169E-04 0.888930E-01 + atom # 139 + Hellmann-Feynman : 0.367321E-01 -0.935217E-01 0.244158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500178E-04 -0.776286E-04 0.206788E-02 + Hartree pot. SCF incomplete : 0.118241E-05 -0.126392E-05 0.140910E-05 + Pulay + GGA : -0.367041E-01 0.935180E-01 -0.248953E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 139) : 0.791399E-04 -0.825047E-04 -0.272573E-02 + atom # 140 + Hellmann-Feynman : 0.654406E-04 -0.532012E-01 -0.186052E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.669707E-06 0.205414E-05 -0.646687E-02 + Hartree pot. SCF incomplete : -0.511115E-06 -0.105243E-05 0.424407E-06 + Pulay + GGA : -0.197060E-04 0.529862E-01 0.192523E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 140) : 0.458932E-04 -0.214022E-03 0.582414E-01 + atom # 141 + Hellmann-Feynman : 0.158343E+00 -0.912359E-01 0.187029E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248191E-03 0.124158E-03 0.539589E-02 + Hartree pot. SCF incomplete : 0.913062E-06 -0.437709E-06 0.486067E-05 + Pulay + GGA : -0.152892E+00 0.880905E-01 -0.188031E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 141) : 0.520302E-02 -0.302167E-02 -0.461964E-02 + atom # 142 + Hellmann-Feynman : 0.211327E+00 -0.121883E+00 0.141859E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160472E-03 0.513018E-04 -0.353842E-02 + Hartree pot. SCF incomplete : -0.134963E-05 0.127508E-05 -0.137511E-04 + Pulay + GGA : -0.204636E+00 0.118009E+00 -0.142559E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 142) : 0.652922E-02 -0.382150E-02 -0.735184E-01 + atom # 143 + Hellmann-Feynman : 0.157399E-01 -0.913645E-02 -0.154613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141638E-04 0.922774E-05 -0.863055E-04 + Hartree pot. SCF incomplete : 0.126211E-05 0.436354E-05 0.483051E-05 + Pulay + GGA : -0.156669E-01 0.909083E-02 0.154345E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 143) : 0.600923E-04 -0.320298E-04 -0.349407E-03 + atom # 144 + Hellmann-Feynman : 0.684171E-01 0.161044E-01 -0.156868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148316E-05 -0.517146E-05 -0.154497E-02 + Hartree pot. SCF incomplete : 0.335104E-07 -0.692549E-06 0.705532E-05 + Pulay + GGA : -0.662883E-01 -0.148002E-01 0.129992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 144) : 0.213029E-02 0.129824E-02 -0.284139E-01 + atom # 145 + Hellmann-Feynman : -0.286864E-01 0.166037E-01 -0.721612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.477473E-06 0.166729E-05 -0.137098E-04 + Hartree pot. SCF incomplete : -0.233647E-05 -0.508217E-06 0.167102E-05 + Pulay + GGA : 0.289955E-01 -0.167901E-01 0.681692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 145) : 0.306278E-03 -0.185252E-03 -0.399319E-01 + atom # 146 + Hellmann-Feynman : 0.640413E-01 -0.368888E-01 0.567199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981301E-05 0.557546E-05 0.101369E-03 + Hartree pot. SCF incomplete : 0.791650E-06 -0.113780E-06 0.130184E-05 + Pulay + GGA : -0.638892E-01 0.368017E-01 -0.567070E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 146) : 0.143083E-03 -0.816556E-04 0.231173E-03 + atom # 147 + Hellmann-Feynman : 0.614680E-02 0.253379E-02 0.463914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627116E-05 -0.952299E-06 0.209626E-03 + Hartree pot. SCF incomplete : 0.357100E-06 -0.312752E-06 0.541257E-05 + Pulay + GGA : -0.611076E-02 -0.256340E-02 -0.464041E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 147) : 0.426647E-04 -0.308729E-04 0.880913E-04 + atom # 148 + Hellmann-Feynman : -0.101312E+00 0.585407E-01 -0.433974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.764874E-05 -0.460038E-05 -0.109261E-03 + Hartree pot. SCF incomplete : 0.787281E-07 0.339674E-06 0.505000E-06 + Pulay + GGA : 0.101249E+00 -0.584976E-01 0.433414E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 148) : -0.559194E-04 0.388669E-04 -0.668903E-03 + atom # 149 + Hellmann-Feynman : -0.998064E-01 0.576529E-01 0.699686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.459851E-04 0.262308E-04 0.322074E-03 + Hartree pot. SCF incomplete : 0.140294E-05 -0.207358E-07 0.702304E-06 + Pulay + GGA : 0.996261E-01 -0.575501E-01 -0.700192E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 149) : -0.224867E-03 0.129032E-03 -0.183394E-03 + atom # 150 + Hellmann-Feynman : 0.124319E-01 -0.969659E-01 -0.537238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145015E-04 -0.482821E-05 -0.260593E-03 + Hartree pot. SCF incomplete : -0.318306E-06 0.472497E-06 0.160216E-05 + Pulay + GGA : -0.123370E-01 0.968384E-01 0.537097E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 150) : 0.109131E-03 -0.131813E-03 -0.400091E-03 + atom # 151 + Hellmann-Feynman : -0.150582E+00 0.871768E-01 0.191579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146786E-04 0.798914E-05 -0.140326E-03 + Hartree pot. SCF incomplete : -0.420246E-06 0.310532E-06 0.106153E-06 + Pulay + GGA : 0.150484E+00 -0.871227E-01 -0.191424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 151) : -0.113515E-03 0.623676E-04 0.148102E-04 + atom # 152 + Hellmann-Feynman : -0.314689E-01 0.180631E-01 -0.141274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281040E-04 0.540244E-04 0.667340E-02 + Hartree pot. SCF incomplete : 0.282125E-05 -0.183839E-05 -0.811139E-05 + Pulay + GGA : 0.310168E-01 -0.178220E-01 0.142091E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 152) : -0.477361E-03 0.293321E-03 0.883728E-01 + atom # 153 + Hellmann-Feynman : -0.626091E-01 0.784973E-01 0.244223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435602E-04 0.834679E-04 0.206726E-02 + Hartree pot. SCF incomplete : -0.516387E-06 0.165997E-05 0.139707E-05 + Pulay + GGA : 0.625945E-01 -0.784555E-01 -0.249028E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 153) : -0.586508E-04 0.126931E-03 -0.273627E-02 + atom # 154 + Hellmann-Feynman : -0.458968E-01 0.262866E-01 -0.186060E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107001E-04 0.228718E-04 -0.646630E-02 + Hartree pot. SCF incomplete : -0.116178E-05 0.735634E-07 0.448099E-06 + Pulay + GGA : 0.457950E-01 -0.262215E-01 0.192530E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 154) : -0.113734E-03 0.880987E-04 0.582360E-01 + atom # 155 + Hellmann-Feynman : 0.148324E+00 0.308993E-01 0.197604E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281307E-03 -0.756451E-04 0.489711E-02 + Hartree pot. SCF incomplete : -0.326856E-07 -0.240220E-06 0.611126E-05 + Pulay + GGA : -0.141874E+00 -0.298639E-01 -0.198532E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 155) : 0.616827E-02 0.959490E-03 -0.437688E-02 + atom # 156 + Hellmann-Feynman : 0.127520E+00 -0.447352E-01 0.143623E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648908E-03 0.285551E-03 -0.201568E-02 + Hartree pot. SCF incomplete : 0.144255E-05 0.145247E-05 -0.100958E-04 + Pulay + GGA : -0.122130E+00 0.436975E-01 -0.144282E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 156) : 0.474199E-02 -0.750693E-03 -0.679493E-01 + atom # 157 + Hellmann-Feynman : 0.189290E-01 0.718465E-01 -0.107204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120048E-04 -0.198314E-04 -0.985285E-04 + Hartree pot. SCF incomplete : -0.463786E-05 -0.122107E-05 0.163608E-05 + Pulay + GGA : -0.188603E-01 -0.717946E-01 0.107079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 157) : 0.761078E-04 0.307949E-04 -0.221909E-03 + atom # 158 + Hellmann-Feynman : 0.124326E+00 -0.719313E-01 -0.205809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183237E-07 0.229156E-06 -0.155011E-02 + Hartree pot. SCF incomplete : 0.582809E-06 -0.438846E-06 0.737565E-05 + Pulay + GGA : -0.120508E+00 0.696830E-01 0.174231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 158) : 0.381885E-02 -0.224853E-02 -0.331208E-01 + atom # 159 + Hellmann-Feynman : 0.575038E-01 -0.285342E-01 -0.667447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.892011E-06 0.364108E-05 0.228372E-05 + Hartree pot. SCF incomplete : 0.107576E-05 0.208326E-05 0.541030E-05 + Pulay + GGA : -0.570031E-01 0.267709E-01 0.625419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 159) : 0.500882E-03 -0.175754E-02 -0.420210E-01 + atom # 160 + Hellmann-Feynman : -0.233754E-01 0.843988E-01 0.496947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197296E-05 -0.542242E-05 0.114378E-03 + Hartree pot. SCF incomplete : 0.199048E-05 0.194036E-05 -0.136342E-05 + Pulay + GGA : 0.235734E-01 -0.843982E-01 -0.496905E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 160) : 0.198009E-03 -0.286430E-05 0.155237E-03 + atom # 161 + Hellmann-Feynman : -0.107563E-02 0.550242E-03 0.453118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251854E-05 0.180257E-05 0.202495E-03 + Hartree pot. SCF incomplete : 0.530759E-05 0.934315E-05 0.657504E-05 + Pulay + GGA : 0.119475E-02 -0.627285E-03 -0.453168E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 161) : 0.121910E-03 -0.658967E-04 0.158969E-03 + atom # 162 + Hellmann-Feynman : 0.536144E-01 0.273258E-01 -0.454242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160257E-05 0.482451E-05 -0.120481E-03 + Hartree pot. SCF incomplete : -0.290676E-06 -0.754112E-05 0.340452E-05 + Pulay + GGA : -0.534253E-01 -0.273216E-01 0.453853E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 162) : 0.187244E-03 0.146072E-05 -0.506649E-03 + atom # 163 + Hellmann-Feynman : -0.225028E-01 -0.929301E-01 0.781363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292791E-04 0.573411E-05 0.345604E-03 + Hartree pot. SCF incomplete : 0.117794E-06 0.950328E-06 0.247124E-05 + Pulay + GGA : 0.225533E-01 0.928793E-01 -0.782464E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 163) : 0.213898E-04 -0.441505E-04 -0.753197E-03 + atom # 164 + Hellmann-Feynman : 0.148252E-01 -0.856364E-02 -0.501716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138932E-04 0.767570E-05 -0.247767E-03 + Hartree pot. SCF incomplete : -0.496281E-06 0.284610E-06 -0.347687E-06 + Pulay + GGA : -0.146008E-01 0.843467E-02 0.501429E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 164) : 0.210053E-03 -0.121012E-03 -0.534982E-03 + atom # 165 + Hellmann-Feynman : 0.892688E-01 0.694044E-01 0.151818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981145E-05 0.141590E-04 -0.129987E-03 + Hartree pot. SCF incomplete : -0.193291E-06 -0.164039E-06 -0.102135E-06 + Pulay + GGA : -0.890718E-01 -0.694062E-01 -0.151960E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 165) : 0.206601E-03 0.122029E-04 -0.272419E-03 + atom # 166 + Hellmann-Feynman : -0.410393E+00 0.228230E-01 -0.145598E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157716E-02 -0.125106E-02 0.448608E-02 + Hartree pot. SCF incomplete : 0.209887E-05 -0.104716E-05 -0.488816E-05 + Pulay + GGA : 0.418913E+00 -0.224143E-01 0.146382E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 166) : 0.694415E-02 -0.843409E-03 0.828434E-01 + atom # 167 + Hellmann-Feynman : -0.979478E-01 0.564830E-01 0.365193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113397E-03 0.651570E-04 0.207960E-02 + Hartree pot. SCF incomplete : -0.711958E-06 0.620343E-06 0.109028E-05 + Pulay + GGA : 0.975368E-01 -0.562545E-01 -0.369646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 167) : -0.525167E-03 0.294324E-03 -0.237241E-02 + atom # 168 + Hellmann-Feynman : -0.977826E-01 0.245762E-01 -0.211071E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258626E-03 -0.121693E-02 -0.696543E-02 + Hartree pot. SCF incomplete : 0.969947E-06 0.254071E-06 -0.143317E-05 + Pulay + GGA : 0.973719E-01 -0.231515E-01 0.217554E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 168) : -0.151139E-03 0.208013E-03 0.578691E-01 + atom # 169 + Hellmann-Feynman : 0.821715E-01 -0.163170E-01 0.190603E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298096E-03 -0.258885E-03 0.524448E-02 + Hartree pot. SCF incomplete : 0.200227E-05 -0.385788E-06 0.481348E-05 + Pulay + GGA : -0.783356E-01 0.166130E-01 -0.191614E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 169) : 0.353981E-02 0.367532E-04 -0.485996E-02 + atom # 170 + Hellmann-Feynman : 0.164460E+00 0.454230E-02 0.142094E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.358091E-03 -0.821942E-04 -0.277758E-02 + Hartree pot. SCF incomplete : -0.168742E-05 0.382160E-06 -0.121831E-04 + Pulay + GGA : -0.158968E+00 -0.378576E-02 -0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 170) : 0.513228E-02 0.674730E-03 -0.741933E-01 + atom # 171 + Hellmann-Feynman : 0.257188E-02 -0.618896E-01 -0.198359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107091E-05 0.152248E-04 -0.100586E-03 + Hartree pot. SCF incomplete : -0.883320E-06 -0.535551E-05 -0.441448E-05 + Pulay + GGA : -0.248881E-02 0.619398E-01 0.198261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 171) : 0.811149E-04 0.600190E-04 -0.203801E-03 + atom # 172 + Hellmann-Feynman : 0.561105E-01 -0.282665E-02 -0.206669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246877E-04 0.167052E-04 -0.153360E-02 + Hartree pot. SCF incomplete : 0.996538E-06 0.616325E-06 0.629187E-05 + Pulay + GGA : -0.543616E-01 0.326258E-02 0.176314E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 172) : 0.177458E-02 0.453250E-03 -0.318818E-01 + atom # 173 + Hellmann-Feynman : 0.108427E-02 -0.313405E-01 -0.635525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258817E-05 0.134771E-05 -0.332353E-05 + Hartree pot. SCF incomplete : -0.102581E-05 0.147022E-05 -0.221439E-05 + Pulay + GGA : -0.123154E-02 0.300622E-01 0.596744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 173) : -0.145714E-03 -0.127544E-02 -0.387858E-01 + atom # 174 + Hellmann-Feynman : 0.733710E-02 -0.476736E-01 0.436189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.635841E-05 0.663182E-05 0.119903E-03 + Hartree pot. SCF incomplete : 0.220052E-06 0.476029E-05 0.422597E-05 + Pulay + GGA : -0.719467E-02 0.476851E-01 -0.435664E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 174) : 0.136288E-03 0.228161E-04 0.648878E-03 + atom # 175 + Hellmann-Feynman : -0.116154E-01 -0.980370E-02 0.453100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119702E-04 0.113012E-04 0.174102E-03 + Hartree pot. SCF incomplete : -0.906392E-06 0.786916E-06 0.570276E-05 + Pulay + GGA : 0.117425E-01 0.988224E-02 -0.453079E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 175) : 0.114189E-03 0.906328E-04 0.201011E-03 + atom # 176 + Hellmann-Feynman : -0.541384E-01 -0.292693E-01 -0.418388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126295E-05 -0.224304E-05 -0.123292E-03 + Hartree pot. SCF incomplete : -0.380903E-06 0.177070E-05 0.233105E-05 + Pulay + GGA : 0.541808E-01 0.293319E-01 0.418394E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 176) : 0.407015E-04 0.621440E-04 -0.114413E-03 + atom # 177 + Hellmann-Feynman : -0.748548E-01 -0.100043E-01 0.755774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237081E-04 -0.117259E-04 0.229327E-03 + Hartree pot. SCF incomplete : 0.127634E-05 -0.107843E-06 0.141665E-05 + Pulay + GGA : 0.749697E-01 0.100208E-01 -0.756403E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 177) : 0.139887E-03 0.473283E-05 -0.397510E-03 + atom # 178 + Hellmann-Feynman : 0.529974E-01 -0.206747E-01 -0.490929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115206E-04 -0.126847E-05 -0.230111E-03 + Hartree pot. SCF incomplete : 0.807119E-06 0.901612E-07 0.874332E-06 + Pulay + GGA : -0.527634E-01 0.206949E-01 0.490948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 178) : 0.223263E-03 0.190825E-04 -0.210168E-03 + atom # 179 + Hellmann-Feynman : -0.228696E-01 -0.139633E-01 0.216176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809256E-05 -0.195245E-04 -0.165374E-03 + Hartree pot. SCF incomplete : 0.324757E-06 0.940251E-06 -0.108310E-05 + Pulay + GGA : 0.229308E-01 0.139370E-01 -0.215749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 179) : 0.695960E-04 -0.448432E-04 0.260055E-03 + atom # 180 + Hellmann-Feynman : -0.113137E+00 -0.571553E-01 -0.142298E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125480E-03 -0.157174E-02 0.909488E-02 + Hartree pot. SCF incomplete : 0.257175E-05 -0.113237E-05 -0.589209E-05 + Pulay + GGA : 0.113980E+00 0.588396E-01 0.143082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 180) : 0.720129E-03 0.111389E-03 0.875028E-01 + atom # 181 + Hellmann-Feynman : -0.203939E+00 0.106549E-01 0.266424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115168E-04 0.153476E-04 0.184192E-02 + Hartree pot. SCF incomplete : -0.106394E-05 -0.234769E-06 0.924134E-06 + Pulay + GGA : 0.203759E+00 -0.106675E-01 -0.271165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 181) : -0.169704E-03 0.250742E-05 -0.289880E-02 + atom # 182 + Hellmann-Feynman : 0.245324E-01 -0.118580E-01 -0.189619E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110258E-03 -0.840118E-03 -0.661323E-02 + Hartree pot. SCF incomplete : -0.932536E-06 -0.193746E-06 -0.107650E-05 + Pulay + GGA : -0.244489E-01 0.124682E-01 0.196109E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 182) : -0.276873E-04 -0.230097E-03 0.582816E-01 + atom # 183 + Hellmann-Feynman : 0.268442E-01 0.795272E-01 0.190607E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357167E-03 -0.157061E-03 0.524404E-02 + Hartree pot. SCF incomplete : 0.678108E-06 0.189976E-05 0.480509E-05 + Pulay + GGA : -0.246708E-01 -0.763513E-01 -0.191618E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 183) : 0.181689E-02 0.302078E-02 -0.486081E-02 + atom # 184 + Hellmann-Feynman : 0.839747E-01 0.485341E-01 0.144351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433265E-03 -0.290480E-03 -0.232290E-02 + Hartree pot. SCF incomplete : -0.626762E-06 -0.334990E-06 -0.997420E-05 + Pulay + GGA : -0.798796E-01 -0.461682E-01 -0.144967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 184) : 0.366123E-02 0.207508E-02 -0.639242E-01 + atom # 185 + Hellmann-Feynman : -0.523618E-01 0.331646E-01 -0.198507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118876E-04 -0.736135E-05 -0.100586E-03 + Hartree pot. SCF incomplete : -0.463099E-05 0.222045E-05 -0.348360E-05 + Pulay + GGA : 0.524462E-01 -0.331170E-01 0.198405E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 185) : 0.917166E-04 0.424772E-04 -0.206936E-03 + atom # 186 + Hellmann-Feynman : 0.126893E-01 0.720784E-02 -0.159224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270056E-04 0.157411E-04 -0.153848E-02 + Hartree pot. SCF incomplete : 0.110576E-05 0.651450E-06 0.727121E-05 + Pulay + GGA : -0.121546E-01 -0.694526E-02 0.131884E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 186) : 0.562795E-03 0.278980E-03 -0.288707E-01 + atom # 187 + Hellmann-Feynman : -0.302725E-01 -0.175183E-01 -0.646155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660712E-05 -0.247450E-05 0.123814E-06 + Hartree pot. SCF incomplete : 0.700210E-06 0.386865E-06 -0.610602E-05 + Pulay + GGA : 0.294659E-01 0.170391E-01 0.603470E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 187) : -0.812499E-03 -0.481258E-03 -0.426912E-01 + atom # 188 + Hellmann-Feynman : -0.375847E-01 0.302790E-01 0.436170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287330E-05 -0.954709E-05 0.120254E-03 + Hartree pot. SCF incomplete : 0.424260E-05 -0.222478E-05 0.430435E-05 + Pulay + GGA : 0.376598E-01 -0.301505E-01 -0.435648E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 188) : 0.822129E-04 0.116708E-03 0.646033E-03 + atom # 189 + Hellmann-Feynman : -0.310296E-01 -0.179777E-01 0.516363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122409E-04 -0.703252E-05 0.197110E-03 + Hartree pot. SCF incomplete : -0.106253E-04 -0.371135E-05 0.697325E-05 + Pulay + GGA : 0.311941E-01 0.180716E-01 -0.516200E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 189) : 0.141569E-03 0.831456E-04 0.367744E-03 + atom # 190 + Hellmann-Feynman : 0.109568E-01 0.613934E-02 -0.394266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148881E-04 -0.901192E-05 -0.112479E-03 + Hartree pot. SCF incomplete : -0.270202E-05 -0.101889E-05 0.152077E-04 + Pulay + GGA : -0.108218E-01 -0.605798E-02 0.394402E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 190) : 0.117376E-03 0.713377E-04 0.381720E-04 + atom # 191 + Hellmann-Feynman : -0.460874E-01 -0.598647E-01 0.755753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123909E-05 0.262762E-04 0.229912E-03 + Hartree pot. SCF incomplete : 0.585829E-06 0.114646E-05 0.141126E-05 + Pulay + GGA : 0.461359E-01 0.599688E-01 -0.756384E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 191) : 0.503233E-04 0.131523E-03 -0.400030E-03 + atom # 192 + Hellmann-Feynman : 0.104502E-01 0.592292E-02 -0.509228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103404E-04 0.474202E-05 -0.227908E-03 + Hartree pot. SCF incomplete : 0.742080E-06 0.467773E-06 -0.672951E-06 + Pulay + GGA : -0.103430E-01 -0.585238E-02 0.509210E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 192) : 0.118266E-03 0.757451E-04 -0.246458E-03 + atom # 193 + Hellmann-Feynman : -0.341773E-01 -0.197765E-01 0.133489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272555E-05 -0.248612E-05 -0.200763E-03 + Hartree pot. SCF incomplete : 0.425361E-06 0.225001E-06 -0.184089E-05 + Pulay + GGA : 0.341565E-01 0.197735E-01 -0.132996E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 193) : -0.231712E-04 -0.527662E-05 0.290524E-03 + atom # 194 + Hellmann-Feynman : -0.106204E+00 -0.696333E-01 -0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145927E-02 0.738500E-03 0.909239E-02 + Hartree pot. SCF incomplete : 0.314133E-06 0.281116E-05 -0.581015E-05 + Pulay + GGA : 0.108082E+00 0.695919E-01 0.143078E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 194) : 0.419267E-03 0.699927E-03 0.874621E-01 + atom # 195 + Hellmann-Feynman : -0.154916E+00 -0.896640E-01 0.213086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254067E-03 0.146112E-03 0.173454E-02 + Hartree pot. SCF incomplete : -0.121395E-05 -0.713870E-06 0.677244E-06 + Pulay + GGA : 0.154769E+00 0.895833E-01 -0.218115E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 195) : 0.105502E-03 0.646828E-04 -0.329401E-02 + atom # 196 + Hellmann-Feynman : -0.403605E-01 -0.237537E-01 -0.184178E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115000E-02 -0.642301E-03 -0.746810E-02 + Hartree pot. SCF incomplete : 0.116299E-05 0.686647E-06 -0.265002E-05 + Pulay + GGA : 0.412997E-01 0.242461E-01 0.190764E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 196) : -0.209669E-03 -0.149208E-03 0.583878E-01 + atom # 197 + Hellmann-Feynman : 0.202289E-02 0.169220E-01 0.191214E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.226020E-03 -0.406074E-04 0.534210E-02 + Hartree pot. SCF incomplete : -0.121048E-05 0.736650E-06 0.560075E-05 + Pulay + GGA : -0.157307E-02 -0.168485E-01 -0.192088E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 197) : 0.222591E-03 0.336072E-04 -0.339343E-02 + atom # 198 + Hellmann-Feynman : 0.861075E-01 0.140269E+00 0.142089E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214668E-03 -0.330867E-03 -0.277756E-02 + Hartree pot. SCF incomplete : -0.546397E-06 -0.168540E-05 -0.123094E-04 + Pulay + GGA : -0.827066E-01 -0.135890E+00 -0.142804E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 198) : 0.318569E-02 0.404597E-02 -0.742130E-01 + atom # 199 + Hellmann-Feynman : -0.579493E-01 -0.203081E-01 -0.145514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825025E-05 0.543009E-05 -0.798447E-04 + Hartree pot. SCF incomplete : -0.848826E-05 0.399096E-05 -0.429651E-05 + Pulay + GGA : 0.579715E-01 0.203065E-01 0.145391E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 199) : 0.544678E-05 0.781354E-05 -0.207258E-03 + atom # 200 + Hellmann-Feynman : 0.255848E-01 0.501191E-01 -0.206471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265951E-04 0.132030E-04 -0.153374E-02 + Hartree pot. SCF incomplete : 0.107525E-05 0.515729E-06 0.637694E-05 + Pulay + GGA : -0.242988E-01 -0.488840E-01 0.176119E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 200) : 0.131370E-02 0.124889E-02 -0.318792E-01 + atom # 201 + Hellmann-Feynman : -0.265876E-01 0.166475E-01 -0.635450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142020E-05 0.339581E-05 -0.337253E-05 + Hartree pot. SCF incomplete : 0.797830E-06 -0.159085E-05 -0.219228E-05 + Pulay + GGA : 0.254157E-01 -0.161517E-01 0.596670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 201) : -0.116969E-02 0.497542E-03 -0.387855E-01 + atom # 202 + Hellmann-Feynman : -0.280847E-01 0.214856E-01 0.537021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105198E-05 0.191587E-04 0.890021E-04 + Hartree pot. SCF incomplete : 0.511494E-05 -0.251147E-05 -0.619475E-05 + Pulay + GGA : 0.281642E-01 -0.213836E-01 -0.536628E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 202) : 0.856346E-04 0.118613E-03 0.475678E-03 + atom # 203 + Hellmann-Feynman : -0.143186E-01 -0.509678E-02 0.453033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337276E-05 -0.156740E-04 0.173793E-03 + Hartree pot. SCF incomplete : 0.141648E-05 -0.163836E-05 0.573272E-05 + Pulay + GGA : 0.144441E-01 0.517507E-02 -0.453017E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 203) : 0.130294E-03 0.609750E-04 0.195665E-03 + atom # 204 + Hellmann-Feynman : -0.523195E-01 -0.321454E-01 -0.418240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247129E-05 -0.547680E-06 -0.123157E-03 + Hartree pot. SCF incomplete : 0.172206E-05 -0.129686E-05 0.204370E-05 + Pulay + GGA : 0.523936E-01 0.321668E-01 0.418247E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 204) : 0.733147E-04 0.195982E-04 -0.113781E-03 + atom # 205 + Hellmann-Feynman : -0.671693E-01 -0.102631E+00 0.592473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109561E-04 -0.186132E-06 0.255864E-03 + Hartree pot. SCF incomplete : -0.170234E-06 -0.342680E-07 0.134091E-05 + Pulay + GGA : 0.669986E-01 0.102651E+00 -0.593115E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 205) : -0.181796E-03 0.198209E-04 -0.384792E-03 + atom # 206 + Hellmann-Feynman : 0.857217E-02 0.560932E-01 -0.490961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561239E-05 -0.109573E-04 -0.229814E-03 + Hartree pot. SCF incomplete : 0.489853E-06 0.750370E-06 0.880612E-06 + Pulay + GGA : -0.845526E-02 -0.558846E-01 0.490986E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 206) : 0.111791E-03 0.198413E-03 -0.203746E-03 + atom # 207 + Hellmann-Feynman : -0.235943E-01 -0.126148E-01 0.216205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126768E-04 0.150212E-04 -0.164788E-03 + Hartree pot. SCF incomplete : 0.100114E-05 -0.203873E-06 -0.109721E-05 + Pulay + GGA : 0.235788E-01 0.127038E-01 -0.215778E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 207) : -0.272542E-04 0.103833E-03 0.261244E-03 + atom # 208 + Hellmann-Feynman : -0.218499E-01 -0.104449E+00 -0.141891E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.598500E-04 -0.229410E-04 0.634242E-02 + Hartree pot. SCF incomplete : -0.821782E-06 0.139729E-05 -0.850961E-05 + Pulay + GGA : 0.215137E-01 0.104197E+00 0.142713E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 208) : -0.277121E-03 -0.274196E-03 0.885698E-01 + atom # 209 + Hellmann-Feynman : -0.927949E-01 -0.182034E+00 0.266228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175869E-04 0.131043E-05 0.184036E-02 + Hartree pot. SCF incomplete : -0.702493E-06 -0.818611E-06 0.965171E-06 + Pulay + GGA : 0.926841E-01 0.181911E+00 -0.270971E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 209) : -0.939612E-04 -0.121886E-03 -0.290201E-02 + atom # 210 + Hellmann-Feynman : 0.214481E-02 0.268232E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801755E-03 0.345983E-03 -0.661980E-02 + Hartree pot. SCF incomplete : -0.664211E-06 -0.721828E-06 -0.108243E-05 + Pulay + GGA : -0.153182E-02 -0.271182E-01 0.196090E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 210) : -0.189430E-03 0.501922E-04 0.583126E-01 + atom # 211 + Hellmann-Feynman : -0.243819E-01 0.142882E-01 0.192463E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120633E-04 -0.120817E-04 0.554482E-02 + Hartree pot. SCF incomplete : 0.217329E-05 -0.556807E-06 0.589493E-05 + Pulay + GGA : 0.234773E-01 -0.137671E-01 -0.193129E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 211) : -0.914511E-03 0.508518E-03 -0.110408E-02 + atom # 212 + Hellmann-Feynman : -0.421095E-01 0.244469E-01 0.142734E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199867E-03 -0.156239E-03 -0.302608E-02 + Hartree pot. SCF incomplete : -0.615924E-07 -0.100802E-05 -0.103156E-04 + Pulay + GGA : 0.405828E-01 -0.235660E-01 -0.143409E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 212) : -0.132692E-02 0.723568E-03 -0.705638E-01 + atom # 213 + Hellmann-Feynman : 0.174164E+00 -0.100622E+00 -0.152318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283027E-04 -0.155514E-04 -0.772865E-04 + Hartree pot. SCF incomplete : 0.170110E-05 -0.214475E-05 0.571518E-05 + Pulay + GGA : -0.174055E+00 0.100561E+00 0.152034E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 213) : 0.139209E-03 -0.788195E-04 -0.355080E-03 + atom # 214 + Hellmann-Feynman : -0.480571E-01 0.512363E-01 -0.156823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394367E-05 0.413291E-05 -0.154500E-02 + Hartree pot. SCF incomplete : 0.165641E-06 0.855369E-06 0.710370E-05 + Pulay + GGA : 0.458333E-01 -0.501119E-01 0.129949E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 214) : -0.221963E-02 0.112935E-02 -0.284126E-01 + atom # 215 + Hellmann-Feynman : -0.731074E-02 0.428639E-02 -0.757551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408198E-05 -0.116814E-05 0.172380E-04 + Hartree pot. SCF incomplete : 0.201440E-05 -0.281251E-05 0.423333E-05 + Pulay + GGA : 0.622850E-02 -0.366533E-02 0.713889E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 215) : -0.107615E-02 0.617077E-03 -0.436407E-01 + atom # 216 + Hellmann-Feynman : 0.777474E-01 -0.448098E-01 0.517146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.939778E-05 -0.486203E-05 0.121297E-03 + Hartree pot. SCF incomplete : 0.744878E-07 0.786807E-06 0.268288E-05 + Pulay + GGA : -0.777115E-01 0.447939E-01 -0.517156E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 216) : 0.454526E-04 -0.199347E-04 0.114481E-03 + atom # 217 + Hellmann-Feynman : -0.504174E-02 0.416156E-02 0.463868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190379E-05 0.641735E-05 0.209723E-03 + Hartree pot. SCF incomplete : -0.559422E-05 0.271873E-05 0.790972E-05 + Pulay + GGA : 0.505736E-02 -0.410517E-02 -0.463998E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 217) : 0.812774E-05 0.655264E-04 0.874473E-04 + atom # 218 + Hellmann-Feynman : -0.952494E-01 0.550551E-01 -0.467844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.862000E-05 -0.473551E-05 -0.114648E-03 + Hartree pot. SCF incomplete : -0.486520E-05 0.314065E-05 0.341931E-05 + Pulay + GGA : 0.952249E-01 -0.550337E-01 0.467380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 218) : -0.207775E-04 0.198466E-04 -0.574845E-03 + atom # 219 + Hellmann-Feynman : 0.173073E-01 -0.100680E-01 0.657298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157845E-04 -0.752456E-05 0.317188E-03 + Hartree pot. SCF incomplete : 0.105581E-06 -0.104425E-06 0.164136E-05 + Pulay + GGA : -0.173716E-01 0.101069E-01 -0.657790E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 219) : -0.483517E-04 0.312744E-04 -0.174039E-03 + atom # 220 + Hellmann-Feynman : 0.779165E-01 0.594038E-01 -0.537177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322005E-05 0.149708E-04 -0.259819E-03 + Hartree pot. SCF incomplete : -0.374077E-07 -0.255539E-06 0.310050E-06 + Pulay + GGA : -0.778503E-01 -0.592343E-01 0.537039E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 220) : 0.628780E-04 0.184213E-03 -0.397695E-03 + atom # 221 + Hellmann-Feynman : -0.307672E-01 0.178340E-01 0.178714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374329E-05 0.926089E-06 -0.147691E-03 + Hartree pot. SCF incomplete : 0.458554E-06 0.405320E-06 -0.505006E-06 + Pulay + GGA : 0.306658E-01 -0.177563E-01 -0.178552E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 221) : -0.104597E-03 0.790319E-04 0.138246E-04 + atom # 222 + Hellmann-Feynman : 0.116102E-01 -0.692964E-02 -0.143317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885735E-04 0.912613E-04 0.551058E-02 + Hartree pot. SCF incomplete : -0.475365E-07 -0.120499E-06 -0.103386E-04 + Pulay + GGA : -0.115718E-01 0.687701E-02 0.144151E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 222) : -0.501780E-04 0.385090E-04 0.888762E-01 + atom # 223 + Hellmann-Feynman : -0.366863E-01 -0.935027E-01 0.244134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502539E-04 -0.775401E-04 0.206782E-02 + Hartree pot. SCF incomplete : -0.106538E-05 -0.117896E-05 0.953845E-06 + Pulay + GGA : 0.366590E-01 0.934978E-01 -0.248927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 223) : -0.785461E-04 -0.835767E-04 -0.272421E-02 + atom # 224 + Hellmann-Feynman : 0.412276E-01 -0.240043E-01 -0.175068E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536714E-03 0.320961E-03 -0.661706E-02 + Hartree pot. SCF incomplete : -0.519486E-06 0.548985E-06 0.204069E-06 + Pulay + GGA : -0.406897E-01 0.236843E-01 0.181566E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 224) : 0.680681E-06 0.148816E-05 0.583717E-01 + atom # 225 + Hellmann-Feynman : 0.217187E-04 -0.280604E-01 0.192469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164065E-07 -0.330473E-04 0.554516E-02 + Hartree pot. SCF incomplete : 0.579905E-06 0.219719E-05 0.591169E-05 + Pulay + GGA : -0.211116E-04 0.270116E-01 -0.193134E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 225) : 0.117059E-05 -0.107966E-02 -0.109656E-02 + atom # 226 + Hellmann-Feynman : -0.211256E+00 -0.121866E+00 0.141859E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160419E-03 0.512968E-04 -0.353853E-02 + Hartree pot. SCF incomplete : 0.124285E-05 0.717126E-06 -0.126113E-04 + Pulay + GGA : 0.204567E+00 0.117993E+00 -0.142559E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 226) : -0.652751E-02 -0.382050E-02 -0.735195E-01 + atom # 227 + Hellmann-Feynman : -0.318698E-04 0.201177E+00 -0.152387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537150E-08 0.335061E-04 -0.770968E-04 + Hartree pot. SCF incomplete : -0.101258E-05 0.253736E-05 0.570781E-05 + Pulay + GGA : 0.333237E-04 -0.201046E+00 0.152104E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 227) : 0.446695E-06 0.166658E-03 -0.353894E-03 + atom # 228 + Hellmann-Feynman : 0.922850E-05 -0.418509E-04 -0.313321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337835E-08 0.218755E-06 -0.151551E-02 + Hartree pot. SCF incomplete : 0.342624E-06 0.204449E-06 0.379607E-05 + Pulay + GGA : -0.906589E-05 -0.429987E-05 0.281761E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 228) : 0.508613E-06 -0.457276E-04 -0.330719E-01 + atom # 229 + Hellmann-Feynman : 0.287131E-01 0.165981E-01 -0.721612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455980E-06 0.166555E-05 -0.137185E-04 + Hartree pot. SCF incomplete : 0.120352E-05 0.662441E-06 0.304939E-05 + Pulay + GGA : -0.290206E-01 -0.167859E-01 0.681692E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 229) : -0.305841E-03 -0.185465E-03 -0.399304E-01 + atom # 230 + Hellmann-Feynman : -0.221856E-05 0.897473E-01 0.517296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397688E-07 0.100117E-04 0.120836E-03 + Hartree pot. SCF incomplete : 0.793751E-06 -0.335752E-06 0.267119E-05 + Pulay + GGA : 0.281155E-05 -0.896990E-01 -0.517312E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 230) : 0.134697E-05 0.579054E-04 0.107365E-03 + atom # 231 + Hellmann-Feynman : -0.287602E-05 0.442327E-04 0.504602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105781E-07 0.344819E-06 0.229339E-03 + Hartree pot. SCF incomplete : 0.177727E-07 0.462057E-07 0.565436E-05 + Pulay + GGA : 0.236422E-05 -0.386191E-04 -0.504887E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 231) : -0.504608E-06 0.600471E-05 -0.503565E-04 + atom # 232 + Hellmann-Feynman : 0.101313E+00 0.585342E-01 -0.433980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.762092E-05 -0.460842E-05 -0.109298E-03 + Hartree pot. SCF incomplete : -0.308929E-07 -0.569255E-07 0.727979E-06 + Pulay + GGA : -0.101252E+00 -0.584904E-01 0.433420E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 232) : 0.537936E-04 0.391488E-04 -0.668185E-03 + atom # 233 + Hellmann-Feynman : -0.183945E-04 0.199446E-01 0.657432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353371E-07 0.198729E-04 0.316925E-03 + Hartree pot. SCF incomplete : -0.446309E-07 0.229506E-06 0.164880E-05 + Pulay + GGA : 0.202075E-04 -0.200121E-01 -0.657918E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 233) : 0.173304E-05 -0.473584E-04 -0.167890E-03 + atom # 234 + Hellmann-Feynman : -0.111252E-04 -0.976715E-05 -0.577516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182017E-07 -0.381917E-06 -0.244771E-03 + Hartree pot. SCF incomplete : 0.319730E-06 0.178666E-06 0.191147E-06 + Pulay + GGA : 0.926701E-05 0.706549E-05 0.577279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 234) : -0.152026E-05 -0.290491E-05 -0.481784E-03 + atom # 235 + Hellmann-Feynman : 0.150598E+00 0.871578E-01 0.191527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146536E-04 0.794385E-05 -0.140411E-03 + Hartree pot. SCF incomplete : 0.103649E-05 0.645579E-06 -0.672947E-06 + Pulay + GGA : -0.150500E+00 -0.871021E-01 -0.191369E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 235) : 0.114065E-03 0.642680E-04 0.170279E-04 + atom # 236 + Hellmann-Feynman : -0.592506E-04 0.134711E-01 -0.143315E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725668E-06 -0.611800E-04 0.551225E-02 + Hartree pot. SCF incomplete : -0.113828E-06 0.382014E-07 -0.103287E-04 + Pulay + GGA : 0.401360E-04 -0.134188E-01 0.144149E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 236) : -0.199541E-04 -0.887614E-05 0.888915E-01 + atom # 237 + Hellmann-Feynman : 0.246956E-04 -0.540227E-04 0.206047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184871E-06 0.177861E-05 0.194317E-02 + Hartree pot. SCF incomplete : -0.989324E-07 -0.417979E-07 -0.551118E-06 + Pulay + GGA : -0.203863E-04 0.634393E-04 -0.210809E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 237) : 0.402550E-05 0.111534E-04 -0.281941E-02 + atom # 238 + Hellmann-Feynman : 0.460331E-01 0.262884E-01 -0.186059E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120204E-04 0.228584E-04 -0.646641E-02 + Hartree pot. SCF incomplete : 0.930172E-06 0.542523E-06 0.183995E-06 + Pulay + GGA : -0.458416E-01 -0.262224E-01 0.192529E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 238) : 0.204491E-03 0.893461E-04 0.582411E-01 + atom # 239 + Hellmann-Feynman : 0.154897E-01 -0.639997E-02 0.191202E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132082E-03 -0.203329E-03 0.534244E-02 + Hartree pot. SCF incomplete : 0.622075E-07 -0.144124E-05 0.561766E-05 + Pulay + GGA : -0.151965E-01 0.675235E-02 -0.192076E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 239) : 0.161256E-03 0.147603E-03 -0.339264E-02 + atom # 240 + Hellmann-Feynman : 0.745816E-05 -0.485910E-01 0.142732E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237000E-07 0.189871E-03 -0.302634E-02 + Hartree pot. SCF incomplete : -0.904255E-06 0.433105E-06 -0.103468E-04 + Pulay + GGA : -0.626485E-05 0.468199E-01 -0.143407E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 240) : 0.265356E-06 -0.158072E-02 -0.705745E-01 + atom # 241 + Hellmann-Feynman : -0.465606E-01 -0.401503E-01 -0.145499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170712E-06 -0.866423E-05 -0.801594E-04 + Hartree pot. SCF incomplete : -0.997236E-06 -0.908763E-05 -0.419747E-05 + Pulay + GGA : 0.465679E-01 0.401728E-01 0.145380E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 241) : 0.620479E-05 0.478649E-05 -0.203567E-03 + atom # 242 + Hellmann-Feynman : 0.201926E-01 -0.673038E-01 -0.156651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540851E-05 0.166830E-05 -0.154501E-02 + Hartree pot. SCF incomplete : 0.819542E-06 -0.267029E-06 0.703987E-05 + Pulay + GGA : -0.203007E-01 0.647506E-01 0.129782E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 242) : -0.101890E-03 -0.255179E-02 -0.284064E-01 + atom # 243 + Hellmann-Feynman : 0.178071E-04 -0.826046E-02 -0.757519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102447E-07 0.647635E-05 0.172071E-04 + Hartree pot. SCF incomplete : -0.143666E-05 0.312252E-05 0.426839E-05 + Pulay + GGA : -0.155028E-04 0.700776E-02 0.713858E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 243) : 0.857485E-06 -0.124310E-02 -0.436392E-01 + atom # 244 + Hellmann-Feynman : 0.442035E-02 -0.350843E-01 0.537091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171147E-04 -0.989636E-05 0.880991E-04 + Hartree pot. SCF incomplete : 0.418141E-06 0.575776E-05 -0.622415E-05 + Pulay + GGA : -0.430873E-02 0.351275E-01 -0.536701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 244) : 0.129149E-03 0.391298E-04 0.471685E-03 + atom # 245 + Hellmann-Feynman : 0.870517E-03 -0.639481E-02 0.463938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436970E-05 -0.422852E-05 0.209519E-03 + Hartree pot. SCF incomplete : -0.368932E-06 -0.629451E-05 0.787606E-05 + Pulay + GGA : -0.818699E-03 0.639596E-02 -0.464066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 245) : 0.558185E-04 -0.937647E-05 0.886859E-04 + atom # 246 + Hellmann-Feynman : 0.123970E-04 -0.109949E+00 -0.467888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125419E-08 0.956583E-05 -0.115083E-03 + Hartree pot. SCF incomplete : 0.384318E-06 -0.586795E-05 0.341137E-05 + Pulay + GGA : -0.126662E-04 0.109934E+00 0.467418E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 246) : 0.116401E-06 -0.113016E-04 -0.581270E-03 + atom # 247 + Hellmann-Feynman : -0.122611E+00 -0.684417E-02 0.592668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619947E-05 -0.776916E-05 0.255591E-03 + Hartree pot. SCF incomplete : -0.870682E-07 -0.170999E-06 0.131900E-05 + Pulay + GGA : 0.122537E+00 0.672074E-02 -0.593306E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 247) : -0.797751E-04 -0.131371E-03 -0.381645E-03 + atom # 248 + Hellmann-Feynman : 0.902240E-01 0.378442E-01 -0.537223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113909E-04 -0.113112E-04 -0.261144E-03 + Hartree pot. SCF incomplete : -0.209595E-06 0.863331E-07 0.308601E-06 + Pulay + GGA : -0.900612E-01 -0.378517E-01 0.537081E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 248) : 0.174034E-03 -0.187759E-04 -0.403277E-03 + atom # 249 + Hellmann-Feynman : 0.853129E-05 -0.355645E-01 0.178629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.380908E-08 -0.459356E-05 -0.148844E-03 + Hartree pot. SCF incomplete : 0.605438E-06 0.217416E-06 -0.468883E-06 + Pulay + GGA : -0.868290E-05 0.354606E-01 -0.178466E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 249) : 0.450017E-06 -0.108238E-03 0.141960E-04 + atom # 250 + Hellmann-Feynman : -0.101167E+00 0.332626E-01 -0.141889E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271560E-04 0.121501E-03 0.634120E-02 + Hartree pot. SCF incomplete : 0.823251E-06 -0.143720E-05 -0.847638E-05 + Pulay + GGA : 0.100763E+00 -0.334028E-01 0.142712E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 250) : -0.430118E-03 -0.201515E-04 0.886133E-01 + atom # 251 + Hellmann-Feynman : -0.994142E-01 0.150382E-01 0.244165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946391E-04 -0.218028E-05 0.206711E-02 + Hartree pot. SCF incomplete : -0.155943E-05 -0.317425E-06 0.913806E-06 + Pulay + GGA : 0.993885E-01 -0.150320E-01 -0.248958E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 251) : -0.121904E-03 0.368338E-05 -0.272488E-02 + atom # 252 + Hellmann-Feynman : 0.593491E-04 0.474622E-01 -0.175093E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.876497E-06 -0.599836E-03 -0.661465E-02 + Hartree pot. SCF incomplete : 0.251367E-06 -0.718250E-06 0.237279E-06 + Pulay + GGA : -0.161966E-04 -0.469079E-01 0.181588E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 252) : 0.442803E-04 -0.462526E-04 0.583405E-01 + atom # 253 + Hellmann-Feynman : 0.395759E-06 -0.619110E-01 0.200450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125596E-07 -0.176737E-03 0.541987E-02 + Hartree pot. SCF incomplete : 0.396685E-06 0.126233E-05 0.517894E-05 + Pulay + GGA : -0.165956E-05 0.597138E-01 -0.200989E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 253) : -0.879679E-06 -0.237267E-02 0.358718E-04 + atom # 254 + Hellmann-Feynman : -0.164421E+00 0.456179E-02 0.142094E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357983E-03 -0.822343E-04 -0.277792E-02 + Hartree pot. SCF incomplete : 0.122059E-05 0.129812E-05 -0.127467E-04 + Pulay + GGA : 0.158930E+00 -0.380571E-02 -0.142808E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 254) : -0.513147E-02 0.675141E-03 -0.741930E-01 + atom # 255 + Hellmann-Feynman : -0.179176E-04 -0.599241E-01 -0.182600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279950E-08 -0.404904E-05 -0.891714E-04 + Hartree pot. SCF incomplete : -0.139121E-05 0.128109E-05 0.164523E-05 + Pulay + GGA : 0.198205E-04 0.599636E-01 0.182547E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 255) : 0.508936E-06 0.366957E-04 -0.139873E-03 + atom # 256 + Hellmann-Feynman : -0.754158E-06 0.358233E-01 -0.191977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.834547E-08 0.127555E-05 -0.151559E-02 + Hartree pot. SCF incomplete : -0.159119E-07 -0.381552E-06 0.652931E-05 + Pulay + GGA : -0.538768E-07 -0.332722E-01 0.164259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 256) : -0.815601E-06 0.255202E-02 -0.292277E-01 + atom # 257 + Hellmann-Feynman : -0.105339E-02 -0.313439E-01 -0.635572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260581E-05 0.134344E-05 -0.334283E-05 + Hartree pot. SCF incomplete : -0.415480E-05 0.279224E-05 0.108278E-04 + Pulay + GGA : 0.120471E-02 0.300635E-01 0.596777E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 257) : 0.144561E-03 -0.127626E-02 -0.387870E-01 + atom # 258 + Hellmann-Feynman : 0.237871E-05 -0.618689E-01 0.419393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181149E-07 -0.145066E-04 0.615281E-04 + Hartree pot. SCF incomplete : -0.124708E-05 0.102381E-05 0.806403E-05 + Pulay + GGA : -0.184481E-05 0.619038E-01 -0.418607E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 258) : -0.695064E-06 0.214312E-04 0.855512E-03 + atom # 259 + Hellmann-Feynman : 0.265429E-04 0.264130E-01 0.462871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695264E-08 0.718876E-05 0.206999E-03 + Hartree pot. SCF incomplete : -0.604170E-05 0.105115E-04 0.622090E-05 + Pulay + GGA : -0.199934E-04 -0.262517E-01 -0.462749E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 259) : 0.500845E-06 0.179019E-03 0.335460E-03 + atom # 260 + Hellmann-Feynman : 0.541059E-01 -0.292880E-01 -0.418408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126024E-05 -0.224548E-05 -0.123296E-03 + Hartree pot. SCF incomplete : 0.843543E-05 -0.383995E-05 0.827456E-05 + Pulay + GGA : -0.541571E-01 0.293563E-01 0.418408E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 260) : -0.415243E-04 0.622954E-04 -0.114650E-03 + atom # 261 + Hellmann-Feynman : -0.737222E-05 0.958605E-03 0.570771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178802E-08 -0.997398E-05 0.364903E-03 + Hartree pot. SCF incomplete : -0.137048E-06 0.548585E-06 0.393122E-07 + Pulay + GGA : 0.783568E-05 -0.104286E-02 -0.570889E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 261) : 0.328205E-06 -0.936779E-04 0.246747E-03 + atom # 262 + Hellmann-Feynman : 0.303072E-04 -0.505410E-01 -0.465330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395942E-07 -0.225769E-04 -0.294622E-03 + Hartree pot. SCF incomplete : -0.267953E-07 0.186220E-06 0.966192E-07 + Pulay + GGA : -0.300842E-04 0.505966E-01 0.465646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 262) : 0.235791E-06 0.331718E-04 0.213158E-04 + atom # 263 + Hellmann-Feynman : 0.228716E-01 -0.139755E-01 0.216194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.806028E-05 -0.195258E-04 -0.165363E-03 + Hartree pot. SCF incomplete : 0.376884E-07 0.742317E-07 -0.680166E-06 + Pulay + GGA : -0.229330E-01 0.139505E-01 -0.215766E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 263) : -0.694297E-04 -0.444270E-04 0.262015E-03 + atom # 264 + Hellmann-Feynman : -0.434686E-04 -0.138375E+00 -0.142489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247436E-06 -0.239873E-03 0.618901E-02 + Hartree pot. SCF incomplete : 0.555989E-06 -0.370481E-06 -0.861277E-05 + Pulay + GGA : -0.100718E-04 0.138451E+00 0.143316E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 264) : -0.527370E-04 -0.164443E-03 0.889054E-01 + atom # 265 + Hellmann-Feynman : 0.112732E-04 -0.291028E-01 0.188316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103066E-06 0.446297E-04 0.200971E-02 + Hartree pot. SCF incomplete : -0.130782E-06 0.212346E-06 -0.797981E-06 + Pulay + GGA : -0.106687E-04 0.287915E-01 -0.193177E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 265) : 0.370694E-06 -0.266406E-03 -0.285219E-02 + atom # 266 + Hellmann-Feynman : -0.244043E-01 -0.118695E-01 -0.189617E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112179E-03 -0.840095E-03 -0.661313E-02 + Hartree pot. SCF incomplete : 0.159928E-05 -0.823690E-07 -0.900521E-06 + Pulay + GGA : 0.243927E-01 0.124712E-01 0.196106E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 266) : 0.102236E-03 -0.238482E-03 0.582807E-01 + atom # 267 + Hellmann-Feynman : -0.598379E-02 -0.335944E-02 0.181899E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145184E-03 -0.102632E-03 0.546498E-02 + Hartree pot. SCF incomplete : 0.746133E-06 0.405438E-06 0.505262E-05 + Pulay + GGA : 0.706882E-02 0.398681E-02 -0.182858E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 267) : 0.940584E-03 0.525143E-03 -0.411805E-02 + atom # 268 + Hellmann-Feynman : 0.213719E-05 -0.291437E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.652214E-07 -0.273739E-03 -0.304485E-02 + Hartree pot. SCF incomplete : 0.290017E-06 -0.890330E-06 -0.113938E-04 + Pulay + GGA : -0.272485E-05 0.288772E-01 -0.144709E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 268) : -0.362865E-06 -0.541184E-03 -0.655300E-01 + atom # 269 + Hellmann-Feynman : 0.297881E-02 0.172714E-02 -0.156954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231813E-05 0.197609E-05 -0.798103E-04 + Hartree pot. SCF incomplete : 0.361826E-05 0.159438E-05 -0.107587E-04 + Pulay + GGA : -0.293377E-02 -0.169953E-02 0.157038E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 269) : 0.509712E-04 0.311850E-04 -0.649858E-05 + atom # 270 + Hellmann-Feynman : 0.440302E-01 -0.323377E-01 -0.239301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116122E-04 -0.160129E-04 -0.152288E-02 + Hartree pot. SCF incomplete : 0.785148E-06 0.453242E-06 0.920591E-05 + Pulay + GGA : -0.416659E-01 0.312960E-01 0.209086E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 270) : 0.235348E-02 -0.105734E-02 -0.317288E-01 + atom # 271 + Hellmann-Feynman : 0.653713E-05 -0.587710E-01 -0.614616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287358E-08 0.521986E-05 -0.518638E-05 + Hartree pot. SCF incomplete : -0.382032E-05 0.175020E-05 0.940194E-06 + Pulay + GGA : -0.388367E-05 0.575273E-01 0.576005E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 271) : -0.116973E-05 -0.123679E-02 -0.386156E-01 + atom # 272 + Hellmann-Feynman : -0.791668E-01 -0.456013E-01 0.437257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589629E-05 -0.387792E-05 0.730634E-04 + Hartree pot. SCF incomplete : 0.318619E-06 0.155794E-06 0.120880E-04 + Pulay + GGA : 0.791568E-01 0.456032E-01 -0.436279E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 272) : -0.155926E-04 -0.184953E-05 0.106320E-02 + atom # 273 + Hellmann-Feynman : 0.142482E-02 -0.411181E-01 0.472879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895326E-05 -0.118252E-04 0.187861E-03 + Hartree pot. SCF incomplete : -0.149742E-04 0.290250E-04 0.741402E-05 + Pulay + GGA : -0.132600E-02 0.411609E-01 -0.472516E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 273) : 0.748973E-04 0.599924E-04 0.558156E-03 + atom # 274 + Hellmann-Feynman : -0.388442E-04 -0.146994E-01 -0.387483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543139E-08 0.109086E-04 -0.127361E-03 + Hartree pot. SCF incomplete : 0.443793E-05 -0.673812E-06 0.646069E-05 + Pulay + GGA : 0.338598E-04 0.148013E-01 0.387835E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 274) : -0.541047E-06 0.112067E-03 0.231233E-03 + atom # 275 + Hellmann-Feynman : 0.882224E-02 0.496729E-02 0.617923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403965E-05 0.452392E-05 0.366027E-03 + Hartree pot. SCF incomplete : -0.342868E-06 -0.194195E-06 0.152641E-06 + Pulay + GGA : -0.884631E-02 -0.498509E-02 -0.617765E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 275) : -0.203655E-04 -0.134704E-04 0.523685E-03 + atom # 276 + Hellmann-Feynman : 0.597591E-02 -0.253191E-01 -0.424040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524488E-05 0.125078E-04 -0.238857E-03 + Hartree pot. SCF incomplete : -0.753827E-06 -0.454832E-06 -0.177670E-05 + Pulay + GGA : -0.592358E-02 0.253353E-01 0.424696E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 276) : 0.463338E-04 0.281698E-04 0.415221E-03 + atom # 277 + Hellmann-Feynman : -0.116762E-04 -0.203173E-01 0.140804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168451E-07 0.172502E-04 -0.129159E-03 + Hartree pot. SCF incomplete : -0.125129E-06 0.567006E-06 -0.620854E-06 + Pulay + GGA : 0.119862E-04 0.202816E-01 -0.139915E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 277) : 0.201786E-06 -0.178399E-04 0.759773E-03 + atom # 278 + Hellmann-Feynman : -0.768964E-01 -0.444991E-01 -0.144222E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.457035E-03 -0.225785E-03 0.570754E-02 + Hartree pot. SCF incomplete : 0.385814E-06 0.235199E-06 -0.902094E-05 + Pulay + GGA : 0.770294E-01 0.446318E-01 0.145055E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 278) : -0.323690E-03 -0.928491E-04 0.889713E-01 + atom # 279 + Hellmann-Feynman : -0.587766E-01 -0.382546E-01 0.241297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394842E-04 0.280757E-04 0.204507E-02 + Hartree pot. SCF incomplete : -0.108274E-05 -0.391538E-06 -0.932773E-07 + Pulay + GGA : 0.587449E-01 0.380445E-01 -0.245622E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 279) : -0.722482E-04 -0.182458E-03 -0.228000E-02 + atom # 280 + Hellmann-Feynman : 0.409641E-04 -0.128606E-01 -0.179261E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623796E-06 -0.199904E-03 -0.654895E-02 + Hartree pot. SCF incomplete : 0.625769E-06 0.160961E-06 -0.101183E-06 + Pulay + GGA : -0.111455E-04 0.127418E-01 0.185816E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 280) : 0.310682E-04 -0.318571E-03 0.590020E-01 + atom # 281 + Hellmann-Feynman : -0.537615E-01 0.312407E-01 0.200449E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136944E-03 0.604527E-04 0.541987E-02 + Hartree pot. SCF incomplete : 0.126509E-05 -0.322405E-06 0.513710E-05 + Pulay + GGA : 0.518570E-01 -0.301473E-01 -0.200989E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 281) : -0.204021E-02 0.115356E-02 0.283026E-04 + atom # 282 + Hellmann-Feynman : -0.252351E-01 0.145828E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201867E-03 0.752094E-04 -0.304438E-02 + Hartree pot. SCF incomplete : -0.641629E-06 0.664946E-06 -0.114072E-04 + Pulay + GGA : 0.250033E-01 -0.144545E-01 -0.144710E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 282) : -0.434242E-03 0.204177E-03 -0.655313E-01 + atom # 283 + Hellmann-Feynman : -0.520196E-01 0.299926E-01 -0.182625E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415950E-05 0.333073E-05 -0.888775E-04 + Hartree pot. SCF incomplete : 0.524451E-06 -0.124105E-05 0.123276E-05 + Pulay + GGA : 0.520522E-01 -0.300080E-01 0.182572E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 283) : 0.289710E-04 -0.133095E-04 -0.140721E-03 + atom # 284 + Hellmann-Feynman : -0.590059E-02 0.543848E-01 -0.239109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198068E-04 -0.176056E-05 -0.152282E-02 + Hartree pot. SCF incomplete : 0.756689E-06 0.438963E-06 0.926363E-05 + Pulay + GGA : 0.621920E-02 -0.518766E-01 0.208898E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 284) : 0.299559E-03 0.250686E-02 -0.317251E-01 + atom # 285 + Hellmann-Feynman : -0.508906E-01 0.294203E-01 -0.614562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.347983E-05 -0.666518E-06 -0.520948E-05 + Hartree pot. SCF incomplete : -0.438699E-06 -0.414452E-05 0.952034E-06 + Pulay + GGA : 0.498267E-01 -0.288104E-01 0.575951E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 285) : -0.106088E-02 0.605124E-03 -0.386151E-01 + atom # 286 + Hellmann-Feynman : -0.537013E-01 0.311229E-01 0.419481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125139E-04 0.703640E-05 0.618811E-04 + Hartree pot. SCF incomplete : 0.282842E-06 -0.155598E-05 0.804587E-05 + Pulay + GGA : 0.537257E-01 -0.311166E-01 -0.418694E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 286) : 0.121591E-04 0.117779E-04 0.856314E-03 + atom # 287 + Hellmann-Feynman : -0.348532E-01 0.219162E-01 0.472798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147858E-04 -0.143014E-05 0.188044E-03 + Hartree pot. SCF incomplete : 0.149334E-04 -0.291579E-04 0.750972E-05 + Pulay + GGA : 0.349392E-01 -0.218433E-01 -0.472437E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 287) : 0.861606E-04 0.422721E-04 0.556162E-03 + atom # 288 + Hellmann-Feynman : -0.127688E-01 0.734140E-02 -0.387525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.984972E-05 -0.572670E-05 -0.127422E-03 + Hartree pot. SCF incomplete : 0.207370E-05 0.434484E-05 0.741891E-05 + Pulay + GGA : 0.128471E-01 -0.738438E-02 0.387877E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 288) : 0.902386E-04 -0.443643E-04 0.231830E-03 + atom # 289 + Hellmann-Feynman : 0.896072E-03 -0.528673E-03 0.570744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113234E-04 0.618090E-05 0.363721E-03 + Hartree pot. SCF incomplete : 0.422771E-06 -0.406576E-06 0.206094E-07 + Pulay + GGA : -0.995292E-03 0.599460E-03 -0.570868E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 289) : -0.110120E-03 0.765613E-04 0.240571E-03 + atom # 290 + Hellmann-Feynman : -0.188862E-01 0.178759E-01 -0.424081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.858728E-05 -0.123690E-04 -0.239041E-03 + Hartree pot. SCF incomplete : -0.765920E-06 -0.434209E-06 -0.178114E-05 + Pulay + GGA : 0.189213E-01 -0.178231E-01 0.424735E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 290) : 0.429414E-04 0.399812E-04 0.412862E-03 + atom # 291 + Hellmann-Feynman : -0.176983E-01 0.100493E-01 0.140784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144336E-04 -0.931102E-05 -0.129396E-03 + Hartree pot. SCF incomplete : 0.431099E-06 -0.389066E-06 -0.597272E-06 + Pulay + GGA : 0.176618E-01 -0.100140E-01 -0.139904E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 291) : -0.216858E-04 0.256356E-04 0.750248E-03 + atom # 292 + Hellmann-Feynman : -0.119663E+00 0.690733E-01 -0.142491E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242582E-03 0.180411E-03 0.618292E-02 + Hartree pot. SCF incomplete : -0.611218E-07 0.616200E-06 -0.862221E-05 + Pulay + GGA : 0.119673E+00 -0.691101E-01 0.143318E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 292) : -0.233540E-03 0.144267E-03 0.888685E-01 + atom # 293 + Hellmann-Feynman : -0.621738E-01 -0.320511E-01 0.241272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.475209E-06 -0.448751E-04 0.204443E-02 + Hartree pot. SCF incomplete : -0.894002E-06 -0.763850E-06 -0.109497E-06 + Pulay + GGA : 0.619673E-01 0.321337E-01 -0.245588E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 293) : -0.206921E-03 0.369569E-04 -0.227206E-02 + atom # 294 + Hellmann-Feynman : -0.107612E-01 0.594383E-02 -0.179256E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188880E-03 0.126115E-03 -0.654858E-02 + Hartree pot. SCF incomplete : 0.459748E-06 0.429030E-06 -0.912868E-07 + Pulay + GGA : 0.107036E-01 -0.593986E-02 0.185813E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 294) : -0.246023E-03 0.130511E-03 0.590293E-01 + atom # 295 + Hellmann-Feynman : -0.134526E-01 -0.995761E-02 0.191233E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940590E-04 0.187372E-03 0.534173E-02 + Hartree pot. SCF incomplete : -0.115320E-05 0.130269E-05 0.551658E-05 + Pulay + GGA : 0.136108E-01 0.952562E-02 -0.192106E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 295) : 0.629255E-04 -0.243321E-03 -0.337942E-02 + atom # 296 + Hellmann-Feynman : -0.782189E-01 -0.144487E+00 0.142092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143392E-03 0.289572E-03 -0.277826E-02 + Hartree pot. SCF incomplete : 0.170130E-05 0.391687E-06 -0.128240E-04 + Pulay + GGA : 0.761318E-01 0.139349E+00 -0.142806E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 296) : -0.194201E-02 -0.484806E-02 -0.741952E-01 + atom # 297 + Hellmann-Feynman : -0.114251E-01 0.603081E-01 -0.145390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837184E-05 0.575032E-05 -0.798401E-04 + Hartree pot. SCF incomplete : 0.294642E-06 0.625553E-05 0.963915E-06 + Pulay + GGA : 0.114333E-01 -0.603251E-01 0.145260E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 297) : 0.801306E-07 -0.494863E-05 -0.208135E-03 + atom # 298 + Hellmann-Feynman : 0.310743E-01 -0.179144E-01 -0.192005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832871E-06 -0.315586E-06 -0.151572E-02 + Hartree pot. SCF incomplete : -0.285318E-06 0.170825E-06 0.662955E-05 + Pulay + GGA : -0.288274E-01 0.165711E-01 0.164282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 298) : 0.224746E-02 -0.134347E-02 -0.292322E-01 + atom # 299 + Hellmann-Feynman : -0.276311E-01 0.148475E-01 -0.635680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115932E-05 -0.830217E-06 -0.336702E-05 + Hartree pot. SCF incomplete : 0.309257E-06 -0.500451E-05 0.109211E-04 + Pulay + GGA : 0.266069E-01 -0.140858E-01 0.596883E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 299) : -0.102508E-02 0.755803E-03 -0.387896E-01 + atom # 300 + Hellmann-Feynman : -0.325545E-01 0.136569E-01 0.537043E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160321E-04 -0.101446E-04 0.891574E-04 + Hartree pot. SCF incomplete : 0.121651E-05 -0.308551E-05 -0.430567E-07 + Pulay + GGA : 0.325262E-01 -0.137604E-01 -0.536652E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 300) : -0.430407E-04 -0.116799E-03 0.479803E-03 + atom # 301 + Hellmann-Feynman : 0.229760E-01 -0.131558E-01 0.462759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617006E-05 -0.308367E-05 0.206527E-03 + Hartree pot. SCF incomplete : 0.634032E-05 -0.102802E-04 0.620635E-05 + Pulay + GGA : -0.228348E-01 0.130899E-01 -0.462639E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 301) : 0.153651E-03 -0.792535E-04 0.332830E-03 + atom # 302 + Hellmann-Feynman : 0.169576E-02 0.614175E-01 -0.418355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103215E-05 0.249997E-05 -0.122431E-03 + Hartree pot. SCF incomplete : 0.106015E-05 0.904486E-05 0.828290E-05 + Pulay + GGA : -0.166663E-02 -0.614862E-01 0.418359E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 302) : 0.291625E-04 -0.570716E-04 -0.110191E-03 + atom # 303 + Hellmann-Feynman : 0.553503E-01 0.109394E+00 0.592633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566753E-05 0.909993E-05 0.255699E-03 + Hartree pot. SCF incomplete : -0.283530E-06 -0.476895E-06 0.146671E-05 + Pulay + GGA : -0.554193E-01 -0.109227E+00 -0.593273E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 303) : -0.749847E-04 0.175513E-03 -0.383266E-03 + atom # 304 + Hellmann-Feynman : -0.437021E-01 0.253931E-01 -0.465427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186095E-04 0.986429E-05 -0.294396E-03 + Hartree pot. SCF incomplete : 0.120375E-06 -0.132735E-06 0.884600E-07 + Pulay + GGA : 0.437361E-01 -0.253891E-01 0.465744E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 304) : 0.155747E-04 0.137184E-04 0.225454E-04 + atom # 305 + Hellmann-Feynman : -0.817992E-03 0.267660E-01 0.216235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206133E-04 0.173298E-05 -0.164869E-03 + Hartree pot. SCF incomplete : 0.112187E-06 0.311948E-07 -0.718634E-06 + Pulay + GGA : 0.754968E-03 -0.267624E-01 -0.215810E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 305) : -0.835248E-04 0.529239E-05 0.259741E-03 + atom # 306 + Hellmann-Feynman : 0.793774E-01 0.709116E-01 -0.141888E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.796266E-04 0.160511E-04 0.632676E-02 + Hartree pot. SCF incomplete : -0.103368E-05 0.253754E-06 -0.811533E-05 + Pulay + GGA : -0.793538E-01 -0.705389E-01 0.142711E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 306) : 0.102225E-03 0.389028E-03 0.885743E-01 + atom # 307 + Hellmann-Feynman : -0.251901E-01 0.144427E-01 0.188165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350188E-04 -0.215618E-04 0.200844E-02 + Hartree pot. SCF incomplete : 0.116742E-06 -0.234458E-06 -0.782361E-06 + Pulay + GGA : 0.249063E-01 -0.142523E-01 -0.193021E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 307) : -0.248627E-03 0.168654E-03 -0.284828E-02 + atom # 308 + Hellmann-Feynman : -0.223127E-01 -0.155526E-01 -0.189598E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683137E-03 0.541828E-03 -0.661513E-02 + Hartree pot. SCF incomplete : 0.693451E-06 0.139569E-05 -0.930231E-06 + Pulay + GGA : 0.228486E-01 0.151731E-01 0.196090E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 308) : -0.146568E-03 0.163672E-03 0.583021E-01 + atom # 309 + Hellmann-Feynman : -0.158361E+00 -0.912400E-01 0.187030E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248102E-03 0.124144E-03 0.539593E-02 + Hartree pot. SCF incomplete : -0.866479E-06 -0.492115E-06 0.499446E-05 + Pulay + GGA : 0.152910E+00 0.880941E-01 -0.188032E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 309) : -0.520378E-02 -0.302223E-02 -0.461949E-02 + atom # 310 + Hellmann-Feynman : -0.102589E+00 -0.877167E-01 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.607338E-03 0.357395E-03 -0.201448E-02 + Hartree pot. SCF incomplete : -0.225619E-06 -0.162932E-05 -0.101654E-04 + Pulay + GGA : 0.990013E-01 0.835589E-01 -0.144284E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 310) : -0.298061E-02 -0.380200E-02 -0.679499E-01 + atom # 311 + Hellmann-Feynman : -0.157542E-01 -0.912835E-02 -0.154618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141807E-04 0.921436E-05 -0.862961E-04 + Hartree pot. SCF incomplete : 0.558356E-06 0.285805E-06 0.421963E-05 + Pulay + GGA : 0.156793E-01 0.908816E-02 0.154350E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 311) : -0.601567E-04 -0.306913E-04 -0.349292E-03 + atom # 312 + Hellmann-Feynman : -0.684346E-01 0.161198E-01 -0.156877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147855E-05 -0.516899E-05 -0.154497E-02 + Hartree pot. SCF incomplete : -0.116005E-06 -0.112717E-05 0.646386E-05 + Pulay + GGA : 0.663057E-01 -0.148146E-01 0.130001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 312) : -0.213047E-02 0.129889E-02 -0.284141E-01 + atom # 313 + Hellmann-Feynman : -0.533943E-01 -0.353072E-01 -0.667615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233388E-05 0.120204E-05 0.223814E-05 + Hartree pot. SCF incomplete : -0.227460E-06 -0.375801E-06 0.216966E-05 + Pulay + GGA : 0.516253E-01 0.357436E-01 0.625583E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 313) : -0.176684E-02 0.437187E-03 -0.420283E-01 + atom # 314 + Hellmann-Feynman : -0.640579E-01 -0.368836E-01 0.567201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985585E-05 0.554887E-05 0.101372E-03 + Hartree pot. SCF incomplete : -0.321714E-06 -0.129252E-06 0.144167E-05 + Pulay + GGA : 0.639038E-01 0.367988E-01 -0.567071E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 314) : -0.144539E-03 -0.793535E-04 0.232089E-03 + atom # 315 + Hellmann-Feynman : -0.613017E-02 0.254930E-02 0.463936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.623992E-05 -0.939783E-06 0.209667E-03 + Hartree pot. SCF incomplete : 0.493759E-05 -0.853157E-05 0.661899E-05 + Pulay + GGA : 0.608515E-02 -0.256986E-02 -0.464068E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 315) : -0.463218E-04 -0.300328E-04 0.845782E-04 + atom # 316 + Hellmann-Feynman : -0.318385E-02 -0.599532E-01 -0.454221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498312E-05 -0.110901E-05 -0.120529E-03 + Hartree pot. SCF incomplete : 0.788781E-06 -0.247400E-05 -0.681755E-06 + Pulay + GGA : 0.307797E-02 0.598073E-01 0.453838E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 316) : -0.100103E-03 -0.149418E-03 -0.503708E-03 + atom # 317 + Hellmann-Feynman : 0.997898E-01 0.576384E-01 0.699701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.459603E-04 0.262190E-04 0.321983E-03 + Hartree pot. SCF incomplete : -0.182820E-05 -0.100714E-05 0.838556E-06 + Pulay + GGA : -0.996099E-01 -0.575348E-01 -0.700205E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 317) : 0.224008E-03 0.128806E-03 -0.181139E-03 + atom # 318 + Hellmann-Feynman : -0.124121E-01 -0.969541E-01 -0.537239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145234E-04 -0.478114E-05 -0.260610E-03 + Hartree pot. SCF incomplete : 0.683047E-06 0.708709E-06 -0.168922E-06 + Pulay + GGA : 0.123201E-01 0.968226E-01 0.537100E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 318) : -0.105781E-03 -0.135595E-03 -0.399146E-03 + atom # 319 + Hellmann-Feynman : 0.155055E-01 -0.111743E+00 0.151860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849868E-05 -0.165273E-04 -0.129163E-03 + Hartree pot. SCF incomplete : -0.691308E-06 -0.572639E-06 -0.209861E-05 + Pulay + GGA : -0.156011E-01 0.111586E+00 -0.151992E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 319) : -0.878033E-04 -0.174468E-03 -0.262884E-03 + atom # 320 + Hellmann-Feynman : 0.314668E-01 0.181117E-01 -0.141274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284020E-04 0.549550E-04 0.667219E-02 + Hartree pot. SCF incomplete : -0.259312E-05 -0.147297E-05 -0.749681E-05 + Pulay + GGA : -0.310784E-01 -0.178849E-01 0.142091E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 320) : 0.414144E-03 0.280286E-03 0.883400E-01 + atom # 321 + Hellmann-Feynman : 0.625978E-01 0.784675E-01 0.244174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432753E-04 0.832965E-04 0.206714E-02 + Hartree pot. SCF incomplete : 0.300722E-06 0.108448E-05 0.952331E-06 + Pulay + GGA : -0.625846E-01 -0.784207E-01 -0.248972E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 321) : 0.567630E-04 0.131205E-03 -0.272899E-02 + atom # 322 + Hellmann-Feynman : 0.702592E-01 0.721046E-01 -0.211084E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119613E-02 0.417945E-03 -0.698239E-02 + Hartree pot. SCF incomplete : 0.510579E-06 -0.743466E-06 -0.166180E-05 + Pulay + GGA : -0.687449E-01 -0.724664E-01 0.217572E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 322) : 0.318675E-03 0.554167E-04 0.578926E-01 + atom # 323 + Hellmann-Feynman : -0.154767E-01 -0.640703E-02 0.191203E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132015E-03 -0.203301E-03 0.534241E-02 + Hartree pot. SCF incomplete : 0.500340E-06 -0.163030E-05 0.550114E-05 + Pulay + GGA : 0.151827E-01 0.675911E-02 -0.192077E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 323) : -0.161451E-03 0.147156E-03 -0.339186E-02 + atom # 324 + Hellmann-Feynman : -0.127490E+00 -0.447822E-01 0.143623E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648829E-03 0.285536E-03 -0.201572E-02 + Hartree pot. SCF incomplete : -0.156882E-05 0.584579E-06 -0.101215E-04 + Pulay + GGA : 0.122101E+00 0.437447E-01 -0.144282E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 324) : -0.474194E-02 -0.751436E-03 -0.679495E-01 + atom # 325 + Hellmann-Feynman : 0.465429E-01 -0.401582E-01 -0.145501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189198E-06 -0.866561E-05 -0.801431E-04 + Hartree pot. SCF incomplete : 0.548803E-05 -0.291786E-05 0.102850E-05 + Pulay + GGA : -0.465548E-01 0.401736E-01 0.145376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 325) : -0.624493E-05 0.373044E-05 -0.204663E-03 + atom # 326 + Hellmann-Feynman : -0.201718E-01 -0.673032E-01 -0.156670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.540551E-05 0.166760E-05 -0.154500E-02 + Hartree pot. SCF incomplete : -0.104274E-05 0.461908E-06 0.641418E-05 + Pulay + GGA : 0.202808E-01 0.647491E-01 0.129802E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 326) : 0.102500E-03 -0.255195E-02 -0.284065E-01 + atom # 327 + Hellmann-Feynman : -0.574911E-01 -0.285313E-01 -0.667457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.871910E-06 0.364454E-05 0.225714E-05 + Hartree pot. SCF incomplete : -0.358622E-06 -0.227900E-07 0.213838E-05 + Pulay + GGA : 0.569885E-01 0.267701E-01 0.625434E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 327) : -0.502121E-03 -0.175761E-02 -0.420186E-01 + atom # 328 + Hellmann-Feynman : -0.441179E-02 -0.350947E-01 0.537084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171237E-04 -0.987003E-05 0.880841E-04 + Hartree pot. SCF incomplete : -0.205506E-05 0.263451E-05 0.202221E-08 + Pulay + GGA : 0.430264E-02 0.351408E-01 -0.536701E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 328) : -0.128325E-03 0.389069E-04 0.470607E-03 + atom # 329 + Hellmann-Feynman : -0.833913E-03 -0.641743E-02 0.463950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.437522E-05 -0.423096E-05 0.209510E-03 + Hartree pot. SCF incomplete : -0.493791E-05 0.851860E-05 0.654975E-05 + Pulay + GGA : 0.787177E-03 0.640190E-02 -0.464076E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 329) : -0.560495E-04 -0.112394E-04 0.895417E-04 + atom # 330 + Hellmann-Feynman : -0.536412E-01 0.273076E-01 -0.454244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162030E-05 0.481172E-05 -0.120501E-03 + Hartree pot. SCF incomplete : -0.173074E-05 0.189605E-05 -0.711334E-06 + Pulay + GGA : 0.534535E-01 -0.273125E-01 0.453857E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 330) : -0.187767E-03 0.176482E-05 -0.507466E-03 + atom # 331 + Hellmann-Feynman : 0.122586E+00 -0.684639E-02 0.592688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622671E-05 -0.774335E-05 0.255625E-03 + Hartree pot. SCF incomplete : -0.554210E-06 -0.387987E-07 0.145578E-05 + Pulay + GGA : -0.122511E+00 0.672213E-02 -0.593325E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 331) : 0.801720E-04 -0.132037E-03 -0.379488E-03 + atom # 332 + Hellmann-Feynman : -0.901939E-01 0.378659E-01 -0.537228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113729E-04 -0.113133E-04 -0.261158E-03 + Hartree pot. SCF incomplete : 0.960437E-06 0.250577E-06 -0.165132E-06 + Pulay + GGA : 0.900307E-01 -0.378731E-01 0.537088E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 332) : -0.173560E-03 -0.182800E-04 -0.401996E-03 + atom # 333 + Hellmann-Feynman : -0.892569E-01 0.694021E-01 0.151807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.983359E-05 0.141831E-04 -0.130012E-03 + Hartree pot. SCF incomplete : -0.880559E-06 -0.327588E-06 -0.207454E-05 + Pulay + GGA : 0.890626E-01 -0.694049E-01 -0.151948E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 333) : -0.204955E-03 0.110724E-04 -0.273663E-03 + atom # 334 + Hellmann-Feynman : 0.101025E+00 0.332799E-01 -0.141889E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264118E-04 0.121702E-03 0.634124E-02 + Hartree pot. SCF incomplete : -0.306022E-06 -0.101437E-05 -0.808083E-05 + Pulay + GGA : -0.100686E+00 -0.334360E-01 0.142712E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 334) : 0.365277E-03 -0.353933E-04 0.886069E-01 + atom # 335 + Hellmann-Feynman : 0.994201E-01 0.150143E-01 0.244142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.942868E-04 -0.212158E-05 0.206708E-02 + Hartree pot. SCF incomplete : 0.106418E-05 -0.268681E-06 0.934378E-06 + Pulay + GGA : -0.993894E-01 -0.150111E-01 -0.248930E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 335) : 0.126086E-03 0.766186E-06 -0.271976E-02 + atom # 336 + Hellmann-Feynman : 0.978257E-01 0.245382E-01 -0.211076E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256742E-03 -0.121636E-02 -0.696544E-02 + Hartree pot. SCF incomplete : -0.405283E-06 0.841903E-06 -0.162998E-05 + Pulay + GGA : -0.973369E-01 -0.231265E-01 0.217560E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 336) : 0.231630E-03 0.196147E-03 0.578777E-01 + atom # 337 + Hellmann-Feynman : -0.821549E-01 -0.163253E-01 0.190605E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298038E-03 -0.258896E-03 0.524449E-02 + Hartree pot. SCF incomplete : -0.918175E-06 0.147269E-06 0.493492E-05 + Pulay + GGA : 0.783183E-01 0.166202E-01 -0.191616E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 337) : -0.353948E-02 0.361976E-04 -0.485897E-02 + atom # 338 + Hellmann-Feynman : -0.150290E+00 -0.210213E-01 0.144425E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.708824E-03 -0.209597E-03 -0.123452E-02 + Hartree pot. SCF incomplete : -0.204832E-05 0.113373E-06 -0.103350E-04 + Pulay + GGA : 0.143376E+00 0.205666E-01 -0.145044E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 338) : -0.620754E-02 -0.664144E-03 -0.631704E-01 + atom # 339 + Hellmann-Feynman : -0.260461E-02 -0.619089E-01 -0.198375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110413E-05 0.152188E-04 -0.100572E-03 + Hartree pot. SCF incomplete : 0.661581E-05 -0.350184E-05 0.528871E-06 + Pulay + GGA : 0.251549E-02 0.619564E-01 0.198270E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 339) : -0.814015E-04 0.592675E-04 -0.205381E-03 + atom # 340 + Hellmann-Feynman : -0.560697E-01 -0.281071E-02 -0.206672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246970E-04 0.167000E-04 -0.153359E-02 + Hartree pot. SCF incomplete : -0.715636E-06 -0.154314E-06 0.645038E-05 + Pulay + GGA : 0.543208E-01 0.324784E-02 0.176318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 340) : -0.177425E-02 0.453681E-03 -0.318816E-01 + atom # 341 + Hellmann-Feynman : -0.538356E-01 -0.117297E-01 -0.646511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262209E-04 0.130049E-04 -0.500348E-05 + Hartree pot. SCF incomplete : -0.687156E-06 -0.289271E-06 0.323689E-05 + Pulay + GGA : 0.521973E-01 0.109585E-01 0.605222E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 341) : -0.166520E-02 -0.758566E-03 -0.412906E-01 + atom # 342 + Hellmann-Feynman : -0.732224E-02 -0.476725E-01 0.436201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634514E-05 0.665662E-05 0.119919E-03 + Hartree pot. SCF incomplete : -0.170983E-05 0.515438E-07 -0.642967E-06 + Pulay + GGA : 0.718171E-02 0.476887E-01 -0.435671E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 342) : -0.135889E-03 0.229533E-04 0.648861E-03 + atom # 343 + Hellmann-Feynman : 0.116431E-01 -0.980030E-02 0.453114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119722E-04 0.113085E-04 0.174093E-03 + Hartree pot. SCF incomplete : 0.560647E-05 -0.215568E-05 0.501033E-05 + Pulay + GGA : -0.117749E-01 0.988099E-02 -0.453091E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 343) : -0.114248E-03 0.898364E-04 0.201730E-03 + atom # 344 + Hellmann-Feynman : 0.162161E-01 -0.636212E-01 -0.486517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801135E-05 0.115915E-04 -0.122653E-03 + Hartree pot. SCF incomplete : -0.377154E-05 0.176901E-05 -0.515387E-06 + Pulay + GGA : -0.163749E-01 0.636009E-01 0.486214E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 344) : -0.154510E-03 -0.691006E-05 -0.426329E-03 + atom # 345 + Hellmann-Feynman : 0.748564E-01 -0.999926E-02 0.755755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236569E-04 -0.117383E-04 0.229397E-03 + Hartree pot. SCF incomplete : -0.202869E-05 0.376427E-06 0.190762E-05 + Pulay + GGA : -0.749722E-01 0.100160E-01 -0.756383E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 345) : -0.141505E-03 0.534189E-05 -0.396508E-03 + atom # 346 + Hellmann-Feynman : -0.530097E-01 -0.206925E-01 -0.490946E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115068E-04 -0.124203E-05 -0.230154E-03 + Hartree pot. SCF incomplete : -0.354418E-06 0.133404E-06 -0.663431E-06 + Pulay + GGA : 0.527770E-01 0.207130E-01 0.490969E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 346) : -0.221606E-03 0.193611E-04 -0.207856E-03 + atom # 347 + Hellmann-Feynman : 0.444030E-02 -0.275066E-01 0.182419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124484E-04 -0.112708E-05 -0.173559E-03 + Hartree pot. SCF incomplete : -0.555422E-06 0.790930E-06 -0.315803E-05 + Pulay + GGA : -0.453392E-02 0.275330E-01 -0.182707E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 347) : -0.106615E-03 0.259882E-04 -0.464501E-03 + atom # 348 + Hellmann-Feynman : 0.112827E+00 -0.571702E-01 -0.142298E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123524E-03 -0.157118E-02 0.909496E-02 + Hartree pot. SCF incomplete : -0.239999E-05 -0.826778E-06 -0.612519E-05 + Pulay + GGA : -0.113747E+00 0.588365E-01 0.143082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 348) : -0.798788E-03 0.942739E-04 0.875310E-01 + atom # 349 + Hellmann-Feynman : 0.204003E+00 0.106407E-01 0.266485E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117277E-04 0.155210E-04 0.184219E-02 + Hartree pot. SCF incomplete : 0.897115E-06 -0.433450E-07 0.153781E-05 + Pulay + GGA : -0.203823E+00 -0.106582E-01 -0.271233E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 349) : 0.169510E-03 -0.205453E-05 -0.290458E-02 + atom # 350 + Hellmann-Feynman : 0.247130E+00 -0.269419E-01 -0.198284E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574984E-03 -0.181991E-02 -0.845428E-02 + Hartree pot. SCF incomplete : -0.954437E-07 -0.122906E-05 -0.157488E-05 + Pulay + GGA : -0.248214E+00 0.292340E-01 0.204760E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 350) : -0.509235E-03 0.470942E-03 0.563078E-01 + atom # 351 + Hellmann-Feynman : 0.599518E-02 -0.335862E-02 0.181900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145114E-03 -0.102611E-03 0.546503E-02 + Hartree pot. SCF incomplete : 0.546085E-07 0.226277E-06 0.426775E-05 + Pulay + GGA : -0.708154E-02 0.398660E-02 -0.182859E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 351) : -0.941197E-03 0.525594E-03 -0.411705E-02 + atom # 352 + Hellmann-Feynman : -0.839507E-01 0.484964E-01 0.144351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433284E-03 -0.290456E-03 -0.232310E-02 + Hartree pot. SCF incomplete : -0.889547E-06 -0.107474E-06 -0.108036E-04 + Pulay + GGA : 0.798573E-01 -0.461314E-01 -0.144967E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 352) : -0.366102E-02 0.207445E-02 -0.639251E-01 + atom # 353 + Hellmann-Feynman : -0.302120E-02 0.171840E-02 -0.156926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231404E-05 0.197260E-05 -0.798518E-04 + Hartree pot. SCF incomplete : 0.777703E-05 0.325135E-05 -0.208952E-05 + Pulay + GGA : 0.296397E-02 -0.169116E-02 0.157001E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 353) : -0.517670E-04 0.324677E-04 -0.782342E-05 + atom # 354 + Hellmann-Feynman : -0.440032E-01 -0.323446E-01 -0.239310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116135E-04 -0.160162E-04 -0.152287E-02 + Hartree pot. SCF incomplete : -0.342931E-06 -0.199063E-06 0.600866E-05 + Pulay + GGA : 0.416372E-01 0.313032E-01 0.209098E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 354) : -0.235470E-02 -0.105754E-02 -0.317291E-01 + atom # 355 + Hellmann-Feynman : 0.302889E-01 -0.175486E-01 -0.646202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.658326E-05 -0.247245E-05 0.103110E-06 + Hartree pot. SCF incomplete : -0.298543E-05 -0.217230E-06 0.640080E-05 + Pulay + GGA : -0.294825E-01 0.170685E-01 0.603504E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 355) : 0.810031E-03 -0.482761E-03 -0.426918E-01 + atom # 356 + Hellmann-Feynman : 0.791920E-01 -0.455975E-01 0.437318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590335E-05 -0.394013E-05 0.730484E-04 + Hartree pot. SCF incomplete : -0.670253E-05 -0.201578E-05 -0.704766E-05 + Pulay + GGA : -0.791736E-01 0.456049E-01 -0.436317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 356) : 0.176596E-04 0.142567E-05 0.106701E-02 + atom # 357 + Hellmann-Feynman : -0.137395E-02 -0.410949E-01 0.472878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.894735E-05 -0.118085E-04 0.187871E-03 + Hartree pot. SCF incomplete : -0.117202E-05 0.127031E-05 0.725897E-05 + Pulay + GGA : 0.129077E-02 0.411635E-01 -0.472517E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 357) : -0.754039E-04 0.580633E-04 0.556006E-03 + atom # 358 + Hellmann-Feynman : -0.109943E-01 0.612829E-02 -0.394247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149046E-04 -0.900662E-05 -0.112427E-03 + Hartree pot. SCF incomplete : 0.449475E-05 0.352477E-05 0.242051E-05 + Pulay + GGA : 0.108565E-01 -0.605313E-02 0.394397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 358) : -0.118374E-03 0.696777E-04 0.404781E-04 + atom # 359 + Hellmann-Feynman : -0.882287E-02 0.496624E-02 0.617881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405435E-05 0.447426E-05 0.365969E-03 + Hartree pot. SCF incomplete : 0.947577E-07 -0.231694E-06 0.833850E-06 + Pulay + GGA : 0.884851E-02 -0.498219E-02 -0.617719E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 359) : 0.216823E-04 -0.117093E-04 0.528224E-03 + atom # 360 + Hellmann-Feynman : -0.595182E-02 -0.253401E-01 -0.424057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527690E-05 0.124566E-04 -0.238867E-03 + Hartree pot. SCF incomplete : 0.192275E-06 -0.278106E-06 0.572702E-06 + Pulay + GGA : 0.590110E-02 0.253575E-01 0.424711E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 360) : -0.452562E-04 0.295145E-04 0.415482E-03 + atom # 361 + Hellmann-Feynman : 0.341536E-01 -0.197671E-01 0.133515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271715E-05 -0.252957E-05 -0.200729E-03 + Hartree pot. SCF incomplete : 0.337492E-06 0.493388E-06 -0.900885E-06 + Pulay + GGA : -0.341326E-01 0.197661E-01 -0.133024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 361) : 0.239883E-04 -0.309641E-05 0.289226E-03 + atom # 362 + Hellmann-Feynman : 0.766822E-01 -0.445086E-01 -0.144222E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456917E-03 -0.225632E-03 0.570756E-02 + Hartree pot. SCF incomplete : 0.515412E-06 -0.360886E-06 -0.979755E-05 + Pulay + GGA : -0.769403E-01 0.446366E-01 0.145055E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 362) : 0.199368E-03 -0.980084E-04 0.889880E-01 + atom # 363 + Hellmann-Feynman : 0.587715E-01 -0.382363E-01 0.241311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.392002E-04 0.279901E-04 0.204511E-02 + Hartree pot. SCF incomplete : 0.111767E-05 -0.217659E-07 -0.260847E-07 + Pulay + GGA : -0.587417E-01 0.380292E-01 -0.245642E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 363) : 0.701675E-04 -0.179145E-03 -0.228560E-02 + atom # 364 + Hellmann-Feynman : 0.404818E-01 -0.237052E-01 -0.184170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115079E-02 -0.642221E-03 -0.746824E-02 + Hartree pot. SCF incomplete : -0.662407E-06 0.640764E-06 -0.197129E-05 + Pulay + GGA : -0.413483E-01 0.241944E-01 0.190753E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 364) : 0.283643E-03 -0.152349E-03 0.583651E-01 + atom # 365 + Hellmann-Feynman : 0.649058E-05 0.713165E-02 0.181892E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174089E-07 0.148907E-03 0.546535E-02 + Hartree pot. SCF incomplete : 0.285329E-06 -0.929042E-07 0.427191E-05 + Pulay + GGA : -0.703030E-05 -0.838986E-02 -0.182851E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 365) : -0.271803E-06 -0.110940E-02 -0.412286E-02 + atom # 366 + Hellmann-Feynman : 0.252137E-01 0.145678E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201803E-03 0.752465E-04 -0.304432E-02 + Hartree pot. SCF incomplete : 0.533939E-06 0.287528E-06 -0.112977E-04 + Pulay + GGA : -0.249834E-01 -0.144394E-01 -0.144710E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 366) : 0.432710E-03 0.203898E-03 -0.655319E-01 + atom # 367 + Hellmann-Feynman : -0.269078E-04 -0.356136E-02 -0.156748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193519E-08 -0.188440E-05 -0.798500E-04 + Hartree pot. SCF incomplete : 0.613830E-05 0.532954E-05 -0.202452E-05 + Pulay + GGA : 0.199915E-04 0.350245E-02 0.156821E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 367) : -0.776130E-06 -0.554673E-04 -0.834283E-05 + atom # 368 + Hellmann-Feynman : 0.115494E-04 0.858423E-04 -0.227663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497705E-08 0.251845E-06 -0.150925E-02 + Hartree pot. SCF incomplete : -0.648856E-06 -0.377438E-06 0.676353E-05 + Pulay + GGA : -0.113063E-04 -0.127191E-03 0.200656E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 368) : -0.410789E-06 -0.414746E-04 -0.285096E-01 + atom # 369 + Hellmann-Feynman : 0.508746E-01 0.294032E-01 -0.614601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349293E-05 -0.669822E-06 -0.520731E-05 + Hartree pot. SCF incomplete : -0.348850E-05 -0.203387E-05 0.751007E-05 + Pulay + GGA : -0.498115E-01 -0.287968E-01 0.575981E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 369) : 0.105612E-02 0.603635E-03 -0.386172E-01 + atom # 370 + Hellmann-Feynman : 0.155654E-04 0.914379E-01 0.437370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603192E-07 0.691565E-05 0.738651E-04 + Hartree pot. SCF incomplete : -0.508705E-05 -0.476486E-05 -0.699172E-05 + Pulay + GGA : -0.645750E-05 -0.914042E-01 -0.436366E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 370) : 0.396054E-05 0.358240E-04 0.107031E-02 + atom # 371 + Hellmann-Feynman : 0.455672E-05 0.989189E-04 0.369090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246549E-07 0.317385E-06 0.180706E-03 + Hartree pot. SCF incomplete : 0.105783E-04 0.355548E-05 0.567171E-05 + Pulay + GGA : -0.162516E-04 -0.977007E-04 -0.368690E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 371) : -0.114118E-05 0.509109E-05 0.585990E-03 + atom # 372 + Hellmann-Feynman : 0.127164E-01 0.735697E-02 -0.387529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.984269E-05 -0.572561E-05 -0.127442E-03 + Hartree pot. SCF incomplete : 0.876084E-05 0.500412E-05 0.475061E-05 + Pulay + GGA : -0.128083E-01 -0.740051E-02 0.387885E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 372) : -0.929675E-04 -0.442621E-04 0.233390E-03 + atom # 373 + Hellmann-Feynman : -0.414117E-06 -0.101673E-01 0.617807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508857E-07 -0.458240E-05 0.364988E-03 + Hartree pot. SCF incomplete : -0.153174E-06 0.211908E-06 0.837022E-06 + Pulay + GGA : 0.345609E-05 0.102128E-01 -0.617657E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 373) : 0.283791E-05 0.410610E-04 0.515999E-03 + atom # 374 + Hellmann-Feynman : -0.195472E-04 -0.852344E-04 -0.384815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.341368E-07 -0.579797E-06 -0.215617E-03 + Hartree pot. SCF incomplete : 0.442748E-06 0.254879E-06 0.123376E-05 + Pulay + GGA : 0.222491E-04 0.958755E-04 0.385675E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 374) : 0.311059E-05 0.103162E-04 0.645730E-03 + atom # 375 + Hellmann-Feynman : 0.176971E-01 0.100624E-01 0.140809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144192E-04 -0.930843E-05 -0.129409E-03 + Hartree pot. SCF incomplete : -0.515604E-06 -0.312715E-06 0.503607E-06 + Pulay + GGA : -0.176621E-01 -0.100278E-01 -0.139927E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 375) : 0.200997E-04 0.249851E-04 0.752815E-03 + atom # 376 + Hellmann-Feynman : -0.112381E-03 0.886256E-01 -0.144224E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.784253E-07 0.569832E-03 0.571102E-02 + Hartree pot. SCF incomplete : -0.461172E-07 0.607693E-06 -0.976227E-05 + Pulay + GGA : 0.454334E-04 -0.888550E-01 0.145057E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 376) : -0.669151E-04 0.341039E-03 0.889747E-01 + atom # 377 + Hellmann-Feynman : -0.991329E-05 -0.227378E-03 0.330554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224663E-06 0.300958E-05 0.208674E-02 + Hartree pot. SCF incomplete : 0.155977E-06 0.724248E-07 -0.448511E-06 + Pulay + GGA : 0.120594E-04 0.220351E-03 -0.334397E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 377) : 0.207746E-05 -0.394553E-05 -0.175681E-02 + atom # 378 + Hellmann-Feynman : 0.108771E-01 0.596297E-02 -0.179250E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189892E-03 0.125981E-03 -0.654861E-02 + Hartree pot. SCF incomplete : 0.271632E-06 0.143407E-06 0.416403E-06 + Pulay + GGA : -0.107540E-01 -0.595696E-02 0.185806E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 378) : 0.313357E-03 0.132131E-03 0.590137E-01 + atom # 379 + Hellmann-Feynman : -0.554017E-01 -0.626972E-01 0.190621E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590100E-04 0.359139E-03 0.524394E-02 + Hartree pot. SCF incomplete : -0.379953E-06 -0.838187E-06 0.488347E-05 + Pulay + GGA : 0.537352E-01 0.592262E-01 -0.191632E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 379) : -0.172586E-02 -0.311275E-02 -0.485993E-02 + atom # 380 + Hellmann-Feynman : -0.213850E-04 -0.966228E-01 0.144354E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296160E-07 0.459140E-03 -0.232268E-02 + Hartree pot. SCF incomplete : -0.541664E-06 -0.687365E-06 -0.108610E-04 + Pulay + GGA : 0.219246E-04 0.918923E-01 -0.144969E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 380) : 0.275081E-07 -0.427209E-02 -0.639137E-01 + atom # 381 + Hellmann-Feynman : -0.551327E-01 0.287108E-01 -0.198335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130214E-04 -0.522698E-05 -0.100544E-03 + Hartree pot. SCF incomplete : 0.241039E-06 0.753971E-05 0.470834E-06 + Pulay + GGA : 0.551294E-01 -0.288098E-01 0.198229E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 381) : 0.999419E-05 -0.966891E-04 -0.205833E-03 + atom # 382 + Hellmann-Feynman : -0.499867E-01 -0.218584E-01 -0.239361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819984E-05 0.184167E-04 -0.152277E-02 + Hartree pot. SCF incomplete : -0.314790E-06 -0.200369E-06 0.607096E-05 + Pulay + GGA : 0.479355E-01 0.202675E-01 0.209145E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 382) : -0.205967E-02 -0.157267E-02 -0.317327E-01 + atom # 383 + Hellmann-Feynman : -0.180546E-04 0.351653E-01 -0.646288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681050E-08 0.903893E-05 0.198933E-06 + Hartree pot. SCF incomplete : -0.162909E-05 -0.247285E-05 0.646314E-05 + Pulay + GGA : 0.175482E-04 -0.342372E-01 0.603589E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 383) : -0.214225E-05 0.934737E-03 -0.426927E-01 + atom # 384 + Hellmann-Feynman : -0.450813E-01 0.174852E-01 0.436177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922469E-05 0.310237E-05 0.121095E-03 + Hartree pot. SCF incomplete : -0.759383E-06 -0.149576E-05 -0.674009E-06 + Pulay + GGA : 0.450190E-01 -0.175995E-01 -0.435644E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 384) : -0.538280E-04 -0.112693E-03 0.654051E-03 + atom # 385 + Hellmann-Feynman : -0.363455E-01 0.194145E-01 0.472823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593751E-05 0.141255E-04 0.188127E-03 + Hartree pot. SCF incomplete : 0.713055E-06 -0.382815E-06 0.720826E-05 + Pulay + GGA : 0.363600E-01 -0.195143E-01 -0.472461E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 385) : 0.922388E-05 -0.860594E-04 0.557059E-03 + atom # 386 + Hellmann-Feynman : -0.310671E-04 -0.127742E-01 -0.394277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115929E-07 0.177803E-04 -0.111856E-03 + Hartree pot. SCF incomplete : 0.531457E-05 0.210853E-05 0.244334E-05 + Pulay + GGA : 0.237908E-04 0.126324E-01 0.394431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 386) : -0.195011E-05 -0.121830E-03 0.449224E-04 + atom # 387 + Hellmann-Feynman : 0.287966E-01 0.698365E-01 0.755724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227772E-04 -0.135981E-04 0.229144E-03 + Hartree pot. SCF incomplete : -0.679572E-06 -0.200013E-05 0.186435E-05 + Pulay + GGA : -0.288482E-01 -0.698673E-01 -0.756348E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 387) : -0.750588E-04 -0.463546E-04 -0.393580E-03 + atom # 388 + Hellmann-Feynman : -0.250075E-01 0.758267E-02 -0.424037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138077E-04 -0.225620E-05 -0.239120E-03 + Hartree pot. SCF incomplete : -0.192070E-06 0.319234E-06 0.605484E-06 + Pulay + GGA : 0.249919E-01 -0.760610E-02 0.424695E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 388) : -0.198973E-05 -0.253684E-04 0.420249E-03 + atom # 389 + Hellmann-Feynman : -0.499284E-05 0.394730E-01 0.133509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280007E-07 0.322064E-05 -0.200105E-03 + Hartree pot. SCF incomplete : 0.570422E-06 0.984270E-07 -0.863060E-06 + Pulay + GGA : 0.631454E-05 -0.394163E-01 -0.133024E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 389) : 0.186413E-05 0.600190E-04 0.283841E-03 + atom # 390 + Hellmann-Feynman : 0.708967E-02 0.126625E+00 -0.142299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134930E-02 0.977004E-03 0.912085E-02 + Hartree pot. SCF incomplete : -0.191317E-05 -0.168667E-05 -0.602714E-05 + Pulay + GGA : -0.612895E-02 -0.128299E+00 0.143082E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 390) : -0.390484E-03 -0.698674E-03 0.874698E-01 + atom # 391 + Hellmann-Feynman : -0.343072E-02 0.696814E-01 0.241401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.399381E-04 0.205423E-04 0.204308E-02 + Hartree pot. SCF incomplete : 0.538123E-06 0.996288E-06 -0.780784E-07 + Pulay + GGA : 0.324142E-02 -0.695076E-01 -0.245722E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 391) : -0.148820E-03 0.195298E-03 -0.227833E-02 + atom # 392 + Hellmann-Feynman : 0.101270E-03 0.463990E-01 -0.184170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504623E-06 0.133690E-02 -0.746637E-02 + Hartree pot. SCF incomplete : 0.242099E-06 -0.919444E-06 -0.197160E-05 + Pulay + GGA : -0.695109E-04 -0.474461E-01 0.190759E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 392) : 0.325054E-04 0.288911E-03 0.584196E-01 + atom # 393 + Hellmann-Feynman : -0.474247E-01 -0.143629E+00 0.197623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.915528E-04 0.252607E-03 0.489695E-02 + Hartree pot. SCF incomplete : 0.768324E-07 -0.280917E-06 0.779152E-05 + Pulay + GGA : 0.451005E-01 0.137527E+00 -0.198550E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 393) : -0.223254E-02 -0.584998E-02 -0.437449E-02 + atom # 394 + Hellmann-Feynman : -0.932697E-01 -0.119512E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208515E-03 0.656824E-03 -0.123449E-02 + Hartree pot. SCF incomplete : -0.939903E-06 -0.179722E-05 -0.102543E-04 + Pulay + GGA : 0.894245E-01 0.113739E+00 -0.145041E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 394) : -0.363762E-02 -0.511737E-02 -0.631863E-01 + atom # 395 + Hellmann-Feynman : 0.528713E-01 -0.523956E-01 -0.107296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238935E-04 0.904398E-06 -0.983797E-04 + Hartree pot. SCF incomplete : 0.186552E-06 -0.599985E-06 0.445860E-05 + Pulay + GGA : -0.528609E-01 0.523197E-01 0.107165E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 395) : -0.133392E-04 -0.755711E-04 -0.224810E-03 + atom # 396 + Hellmann-Feynman : -0.302834E-01 -0.470798E-01 -0.206674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189117E-05 -0.294316E-04 -0.153360E-02 + Hartree pot. SCF incomplete : -0.485927E-06 -0.509610E-06 0.648586E-05 + Pulay + GGA : 0.298337E-01 0.452885E-01 0.176318E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 396) : -0.448357E-03 -0.182131E-02 -0.318835E-01 + atom # 397 + Hellmann-Feynman : -0.371081E-01 -0.406539E-01 -0.646609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301608E-05 -0.268971E-04 -0.462410E-05 + Hartree pot. SCF incomplete : -0.617650E-06 -0.449417E-06 0.329245E-05 + Pulay + GGA : 0.356313E-01 0.396061E-01 0.605317E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 397) : -0.148041E-02 -0.107520E-02 -0.412932E-01 + atom # 398 + Hellmann-Feynman : 0.847607E-01 -0.219292E-01 0.496885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351011E-05 0.486236E-05 0.114938E-03 + Hartree pot. SCF incomplete : 0.360906E-06 0.993004E-06 0.239827E-05 + Pulay + GGA : -0.848657E-01 0.217661E-01 -0.496845E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 398) : -0.108074E-03 -0.157270E-03 0.157141E-03 + atom # 399 + Hellmann-Feynman : -0.256366E-02 0.151459E-01 0.453085E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153346E-04 0.573049E-05 0.174032E-03 + Hartree pot. SCF incomplete : 0.911822E-06 0.613423E-05 0.489948E-05 + Pulay + GGA : 0.256639E-02 -0.152934E-01 -0.453066E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 399) : 0.189738E-04 -0.135629E-03 0.197908E-03 + atom # 400 + Hellmann-Feynman : -0.472018E-01 0.459904E-01 -0.486364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138708E-04 0.187718E-05 -0.121791E-03 + Hartree pot. SCF incomplete : -0.249156E-06 -0.415128E-05 -0.575066E-06 + Pulay + GGA : 0.471027E-01 -0.461070E-01 0.486062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 400) : -0.855187E-04 -0.118955E-03 -0.424163E-03 + atom # 401 + Hellmann-Feynman : -0.689774E-01 0.659450E-01 0.781176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201927E-04 0.243037E-04 0.347889E-03 + Hartree pot. SCF incomplete : 0.679708E-07 -0.925082E-06 0.381162E-05 + Pulay + GGA : 0.689336E-01 -0.659666E-01 -0.782268E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 401) : -0.234988E-04 0.177391E-05 -0.740054E-03 + atom # 402 + Hellmann-Feynman : -0.442444E-01 -0.354274E-01 -0.491018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.613589E-05 0.107779E-04 -0.229109E-03 + Hartree pot. SCF incomplete : -0.281048E-07 -0.393719E-06 -0.622204E-06 + Pulay + GGA : 0.441354E-01 0.352337E-01 0.491052E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 402) : -0.102869E-03 -0.183348E-03 -0.195339E-03 + atom # 403 + Hellmann-Feynman : -0.217222E-01 0.178675E-01 0.182426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508414E-05 -0.902581E-05 -0.171313E-03 + Hartree pot. SCF incomplete : 0.400628E-06 -0.908331E-06 -0.319411E-05 + Pulay + GGA : 0.216917E-01 -0.179344E-01 -0.182686E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 403) : -0.352560E-04 -0.768337E-04 -0.434684E-03 + atom # 404 + Hellmann-Feynman : 0.225064E+00 0.344081E+00 -0.145604E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326922E-03 0.208496E-02 0.447290E-02 + Hartree pot. SCF incomplete : -0.176124E-05 -0.168646E-05 -0.436990E-05 + Pulay + GGA : -0.229117E+00 -0.351839E+00 0.146386E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 404) : -0.438187E-02 -0.567492E-02 0.827108E-01 + atom # 405 + Hellmann-Feynman : 0.111293E+00 0.171500E+00 0.266498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496768E-05 -0.186055E-04 0.184015E-02 + Hartree pot. SCF incomplete : 0.416963E-06 0.782561E-06 0.155498E-05 + Pulay + GGA : -0.111208E+00 -0.171289E+00 -0.271258E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 405) : 0.905608E-04 0.193049E-03 -0.291812E-02 + atom # 406 + Hellmann-Feynman : 0.100371E+00 0.227159E+00 -0.198295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132196E-02 0.143927E-02 -0.849630E-02 + Hartree pot. SCF incomplete : -0.110384E-05 0.581427E-06 -0.158792E-05 + Pulay + GGA : -0.988488E-01 -0.229277E+00 0.204775E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 406) : 0.198820E-03 -0.678347E-03 0.563049E-01 + atom # 407 + Hellmann-Feynman : -0.148315E+00 0.309120E-01 0.197603E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281240E-03 -0.756413E-04 0.489721E-02 + Hartree pot. SCF incomplete : -0.258587E-06 0.206309E-06 0.776044E-05 + Pulay + GGA : 0.141866E+00 -0.298772E-01 -0.198532E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 407) : -0.616755E-02 0.959323E-03 -0.437644E-02 + atom # 408 + Hellmann-Feynman : -0.104041E+00 -0.600278E-01 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590268E-03 0.299771E-03 -0.998872E-03 + Hartree pot. SCF incomplete : -0.430900E-07 -0.977511E-07 -0.890035E-05 + Pulay + GGA : 0.986787E-01 0.569227E-01 -0.144518E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 408) : -0.477207E-02 -0.280539E-02 -0.621319E-01 + atom # 409 + Hellmann-Feynman : -0.189316E-01 0.718687E-01 -0.107224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119924E-04 -0.198120E-04 -0.985061E-04 + Hartree pot. SCF incomplete : -0.375678E-06 0.473204E-06 0.441644E-05 + Pulay + GGA : 0.188680E-01 -0.718191E-01 0.107095E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 409) : -0.758992E-04 0.302158E-04 -0.222845E-03 + atom # 410 + Hellmann-Feynman : -0.124356E+00 -0.719108E-01 -0.205837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207264E-07 0.224373E-06 -0.155010E-02 + Hartree pot. SCF incomplete : -0.435586E-06 -0.307724E-06 0.493035E-05 + Pulay + GGA : 0.120537E+00 0.696625E-01 0.174261E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 410) : -0.381978E-02 -0.224838E-02 -0.331210E-01 + atom # 411 + Hellmann-Feynman : -0.890694E-02 -0.518193E-02 -0.645281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172843E-04 -0.866352E-05 -0.100398E-04 + Hartree pot. SCF incomplete : -0.112605E-05 -0.604793E-06 0.366020E-05 + Pulay + GGA : 0.798277E-02 0.464195E-02 0.601523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 411) : -0.942583E-03 -0.549249E-03 -0.437640E-01 + atom # 412 + Hellmann-Feynman : 0.233556E-01 0.844381E-01 0.496939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195451E-05 -0.541641E-05 0.114368E-03 + Hartree pot. SCF incomplete : 0.102141E-05 -0.156386E-06 0.239310E-05 + Pulay + GGA : -0.235562E-01 -0.844352E-01 -0.496901E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 412) : -0.197626E-03 -0.263930E-05 0.154308E-03 + atom # 413 + Hellmann-Feynman : 0.105705E-02 0.578195E-03 0.453136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.252188E-05 0.175607E-05 0.202538E-03 + Hartree pot. SCF incomplete : 0.650869E-06 0.347536E-06 0.637977E-05 + Pulay + GGA : -0.118412E-02 -0.640985E-03 -0.453188E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 413) : -0.123905E-03 -0.606867E-04 0.156459E-03 + atom # 414 + Hellmann-Feynman : 0.382805E-01 0.221730E-01 -0.505321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717309E-05 0.434830E-05 -0.139675E-03 + Hartree pot. SCF incomplete : -0.462926E-06 -0.357450E-06 0.181953E-05 + Pulay + GGA : -0.384517E-01 -0.222625E-01 0.504740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 414) : -0.164420E-03 -0.855094E-04 -0.719289E-03 + atom # 415 + Hellmann-Feynman : 0.225352E-01 -0.929242E-01 0.781341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292058E-04 0.575023E-05 0.345471E-03 + Hartree pot. SCF incomplete : -0.778317E-06 0.544248E-06 0.384376E-05 + Pulay + GGA : -0.225845E-01 0.928739E-01 -0.782443E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 415) : -0.209086E-04 -0.440427E-04 -0.752369E-03 + atom # 416 + Hellmann-Feynman : -0.148464E-01 -0.856324E-02 -0.501722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139092E-04 0.763933E-05 -0.247818E-03 + Hartree pot. SCF incomplete : 0.255799E-06 0.154190E-06 0.415443E-06 + Pulay + GGA : 0.146225E-01 0.843667E-02 0.501435E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 416) : -0.209768E-03 -0.118771E-03 -0.533952E-03 + atom # 417 + Hellmann-Feynman : 0.525350E-01 0.304089E-01 0.927575E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168473E-04 0.100286E-04 -0.163196E-03 + Hartree pot. SCF incomplete : -0.667557E-08 -0.766200E-08 -0.421198E-05 + Pulay + GGA : -0.525930E-01 -0.304530E-01 -0.933645E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 417) : -0.411572E-04 -0.340611E-04 -0.774454E-03 + atom # 418 + Hellmann-Feynman : 0.410499E+00 0.224981E-01 -0.145599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157967E-02 -0.125363E-02 0.448686E-02 + Hartree pot. SCF incomplete : -0.239058E-05 -0.657939E-06 -0.437079E-05 + Pulay + GGA : -0.419144E+00 -0.220327E-01 0.146382E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 418) : -0.706767E-02 -0.788915E-03 0.827992E-01 + atom # 419 + Hellmann-Feynman : 0.979485E-01 0.564610E-01 0.365116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112940E-03 0.650444E-04 0.207932E-02 + Hartree pot. SCF incomplete : 0.870325E-06 0.527554E-06 0.166953E-05 + Pulay + GGA : -0.975396E-01 -0.562342E-01 -0.369565E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 419) : 0.522710E-03 0.292410E-03 -0.236808E-02 + atom # 420 + Hellmann-Feynman : 0.789879E+00 0.455747E+00 -0.120356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174275E-03 -0.785277E-04 -0.465958E-02 + Hartree pot. SCF incomplete : 0.597703E-06 0.360958E-06 -0.214927E-05 + Pulay + GGA : -0.790470E+00 -0.456149E+00 0.126242E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 420) : -0.764910E-03 -0.480299E-03 0.541988E-01 + atom # 421 + Hellmann-Feynman : -0.147304E+00 0.851359E-01 0.194703E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312751E-03 -0.199288E-03 0.487083E-02 + Hartree pot. SCF incomplete : -0.221145E-06 0.317270E-06 0.780404E-05 + Pulay + GGA : 0.140910E+00 -0.814441E-01 -0.195843E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 421) : -0.608173E-02 0.349284E-02 -0.652192E-02 + atom # 422 + Hellmann-Feynman : -0.833869E-01 0.481065E-01 0.146117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462906E-03 -0.308214E-03 0.513977E-03 + Hartree pot. SCF incomplete : -0.906846E-07 0.538793E-06 -0.960220E-05 + Pulay + GGA : 0.796489E-01 -0.459539E-01 -0.146691E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 422) : -0.327513E-02 0.184492E-02 -0.569083E-01 + atom # 423 + Hellmann-Feynman : 0.111503E-02 -0.552422E-03 -0.840204E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277884E-04 0.167631E-04 -0.107070E-03 + Hartree pot. SCF incomplete : -0.205067E-06 0.936045E-07 0.503227E-05 + Pulay + GGA : -0.119373E-02 0.600226E-03 0.839069E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 423) : -0.106694E-03 0.646606E-04 -0.215507E-03 + atom # 424 + Hellmann-Feynman : -0.763202E-01 0.311813E-01 -0.183582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192692E-04 -0.681300E-05 -0.154975E-02 + Hartree pot. SCF incomplete : -0.652733E-06 -0.925652E-06 0.482226E-05 + Pulay + GGA : 0.728602E-01 -0.304511E-01 0.151859E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 424) : -0.347997E-02 0.722444E-03 -0.332682E-01 + atom # 425 + Hellmann-Feynman : -0.791485E-01 0.455610E-01 -0.698777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316288E-05 0.310987E-05 -0.200183E-04 + Hartree pot. SCF incomplete : -0.732076E-06 0.122889E-05 0.407037E-05 + Pulay + GGA : 0.763911E-01 -0.439871E-01 0.653282E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 425) : -0.276129E-02 0.157818E-02 -0.455116E-01 + atom # 426 + Hellmann-Feynman : 0.750309E-01 -0.433549E-01 0.515533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961872E-05 0.545694E-05 0.125425E-03 + Hartree pot. SCF incomplete : -0.165126E-05 -0.893429E-06 0.188460E-05 + Pulay + GGA : -0.750859E-01 0.433955E-01 -0.515521E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 426) : -0.663576E-04 0.451523E-04 0.139304E-03 + atom # 427 + Hellmann-Feynman : -0.289597E-01 0.214136E-01 0.498039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256590E-05 0.105815E-04 0.207434E-03 + Hartree pot. SCF incomplete : 0.104513E-06 -0.903762E-06 0.688444E-05 + Pulay + GGA : 0.288188E-01 -0.214010E-01 -0.498163E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 427) : -0.138206E-03 0.222815E-04 0.901363E-04 + atom # 428 + Hellmann-Feynman : -0.317389E-01 0.181751E-01 -0.527104E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105462E-04 0.614462E-05 -0.147194E-03 + Hartree pot. SCF incomplete : 0.873703E-06 0.829989E-08 0.572775E-06 + Pulay + GGA : 0.316384E-01 -0.181117E-01 0.526424E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 428) : -0.110176E-03 0.695527E-04 -0.826839E-03 + atom # 429 + Hellmann-Feynman : -0.526798E-01 0.302065E-01 0.801047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.840937E-05 -0.646069E-05 0.262040E-03 + Hartree pot. SCF incomplete : -0.274089E-06 0.408145E-06 0.290001E-05 + Pulay + GGA : 0.525257E-01 -0.301010E-01 -0.802265E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 429) : -0.145965E-03 0.994717E-04 -0.953088E-03 + atom # 430 + Hellmann-Feynman : 0.568078E-01 -0.121527E-01 -0.513191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136242E-04 -0.193036E-04 -0.243991E-03 + Hartree pot. SCF incomplete : 0.613088E-06 -0.454655E-06 -0.361605E-06 + Pulay + GGA : -0.569169E-01 0.121183E-01 0.512523E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 430) : -0.949144E-04 -0.541608E-04 -0.912711E-03 + atom # 431 + Hellmann-Feynman : -0.386118E-01 0.222720E-01 0.148258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278153E-04 -0.171166E-04 -0.150287E-03 + Hartree pot. SCF incomplete : -0.206888E-06 0.107331E-05 -0.369697E-05 + Pulay + GGA : 0.385223E-01 -0.222104E-01 -0.149062E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 431) : -0.618808E-04 0.455594E-04 -0.958094E-03 + atom # 432 + Hellmann-Feynman : 0.990360E+00 -0.571305E+00 -0.137091E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.510141E-02 -0.290119E-02 0.586354E-02 + Hartree pot. SCF incomplete : 0.505057E-07 0.407188E-07 -0.231129E-05 + Pulay + GGA : -0.100555E+01 0.580052E+00 0.137818E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 432) : -0.100931E-01 0.584619E-02 0.784863E-01 + atom # 433 + Hellmann-Feynman : -0.277604E+00 -0.736041E-01 0.253223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825587E-04 -0.178977E-03 0.205071E-02 + Hartree pot. SCF incomplete : 0.194623E-05 -0.178214E-06 0.159892E-05 + Pulay + GGA : 0.277475E+00 0.738372E-01 -0.258331E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 433) : -0.209194E-03 0.539592E-04 -0.305614E-02 + atom # 434 + Hellmann-Feynman : 0.803493E-01 -0.465604E-01 -0.247075E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920755E-03 -0.522843E-03 -0.132317E-01 + Hartree pot. SCF incomplete : -0.154680E-05 0.352523E-06 -0.301284E-05 + Pulay + GGA : -0.845507E-01 0.489652E-01 0.252684E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 434) : -0.328226E-02 0.188234E-02 0.428522E-01 + atom # 435 + Hellmann-Feynman : -0.268340E-01 0.795131E-01 0.190608E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357174E-03 -0.157072E-03 0.524398E-02 + Hartree pot. SCF incomplete : -0.778580E-06 0.733918E-06 0.659350E-05 + Pulay + GGA : 0.246612E-01 -0.763360E-01 -0.191619E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 435) : -0.181635E-02 0.302077E-02 -0.486083E-02 + atom # 436 + Hellmann-Feynman : -0.570516E-01 0.140641E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500380E-03 -0.569632E-03 -0.123438E-02 + Hartree pot. SCF incomplete : -0.117651E-05 0.102817E-05 -0.108222E-04 + Pulay + GGA : 0.539814E-01 -0.134427E+00 -0.145040E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 436) : -0.257100E-02 0.564561E-02 -0.631841E-01 + atom # 437 + Hellmann-Feynman : 0.523853E-01 0.331875E-01 -0.198533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118634E-04 -0.738259E-05 -0.100582E-03 + Hartree pot. SCF incomplete : -0.441919E-05 -0.295075E-06 0.458583E-05 + Pulay + GGA : -0.524592E-01 -0.331366E-01 0.198419E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 437) : -0.901556E-04 0.432802E-04 -0.209591E-03 + atom # 438 + Hellmann-Feynman : -0.126826E-01 0.719573E-02 -0.159257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270057E-04 0.157417E-04 -0.153847E-02 + Hartree pot. SCF incomplete : -0.118977E-05 0.106080E-05 0.772991E-05 + Pulay + GGA : 0.121472E-01 -0.693383E-02 0.131916E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 438) : -0.563581E-03 0.278707E-03 -0.288717E-01 + atom # 439 + Hellmann-Feynman : -0.167947E-01 0.524779E-01 -0.646524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232223E-04 0.181420E-04 -0.505022E-05 + Hartree pot. SCF incomplete : -0.128995E-05 0.144103E-05 0.313380E-05 + Pulay + GGA : 0.166326E-01 -0.506943E-01 0.605230E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 439) : -0.186588E-03 0.180318E-02 -0.412956E-01 + atom # 440 + Hellmann-Feynman : 0.375726E-01 0.302840E-01 0.436171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289137E-05 -0.955740E-05 0.120257E-03 + Hartree pot. SCF incomplete : -0.512767E-06 -0.750965E-06 0.190880E-05 + Pulay + GGA : -0.376519E-01 -0.301568E-01 -0.435646E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 440) : -0.827119E-04 0.116900E-03 0.647222E-03 + atom # 441 + Hellmann-Feynman : 0.310919E-01 -0.180047E-01 0.516350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122652E-04 -0.706578E-05 0.197092E-03 + Hartree pot. SCF incomplete : -0.112695E-04 -0.845490E-06 0.659852E-05 + Pulay + GGA : -0.312309E-01 0.180952E-01 -0.516185E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 441) : -0.138012E-03 0.825457E-04 0.368718E-03 + atom # 442 + Hellmann-Feynman : 0.632631E-01 0.176372E-01 -0.486288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594571E-05 -0.132419E-04 -0.122719E-03 + Hartree pot. SCF incomplete : 0.444922E-06 -0.815387E-06 0.101608E-05 + Pulay + GGA : -0.633226E-01 -0.174808E-01 0.485982E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 442) : -0.650013E-04 0.142316E-03 -0.427517E-03 + atom # 443 + Hellmann-Feynman : 0.460992E-01 -0.598548E-01 0.755745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114955E-05 0.262175E-04 0.229971E-03 + Hartree pot. SCF incomplete : -0.135209E-05 0.124441E-05 0.156481E-05 + Pulay + GGA : -0.461508E-01 0.599611E-01 -0.756376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 443) : -0.541143E-04 0.133750E-03 -0.400063E-03 + atom # 444 + Hellmann-Feynman : -0.104656E-01 0.591220E-02 -0.509236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103470E-04 0.471595E-05 -0.227939E-03 + Hartree pot. SCF incomplete : 0.271379E-07 -0.473089E-06 -0.305155E-06 + Pulay + GGA : 0.103579E-01 -0.583781E-02 0.509217E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 444) : -0.117994E-03 0.786323E-04 -0.247100E-03 + atom # 445 + Hellmann-Feynman : 0.261518E-01 0.984509E-02 0.182484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751010E-05 0.898083E-05 -0.172839E-03 + Hartree pot. SCF incomplete : -0.421023E-06 0.515775E-06 -0.324527E-05 + Pulay + GGA : -0.262004E-01 -0.975468E-02 -0.182770E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 445) : -0.565544E-04 0.998998E-04 -0.462024E-03 + atom # 446 + Hellmann-Feynman : 0.105824E+00 -0.694798E-01 -0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145603E-02 0.740682E-03 0.909211E-02 + Hartree pot. SCF incomplete : -0.652929E-06 0.228192E-05 -0.678611E-05 + Pulay + GGA : -0.107746E+00 0.694042E-01 0.143079E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 446) : -0.466502E-03 0.667368E-03 0.875252E-01 + atom # 447 + Hellmann-Feynman : 0.154971E+00 -0.896800E-01 0.213139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254177E-03 0.146103E-03 0.173465E-02 + Hartree pot. SCF incomplete : 0.825392E-06 -0.462503E-06 0.150718E-05 + Pulay + GGA : -0.154824E+00 0.895992E-01 -0.218176E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 447) : -0.105931E-03 0.648821E-04 -0.330076E-02 + atom # 448 + Hellmann-Feynman : 0.146821E+00 -0.200634E+00 -0.198318E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187579E-02 0.423174E-03 -0.846194E-02 + Hartree pot. SCF incomplete : 0.716732E-06 0.443571E-06 -0.199617E-05 + Pulay + GGA : -0.149359E+00 0.200436E+00 0.204796E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 448) : -0.661681E-03 0.226022E-03 0.563188E-01 + atom # 449 + Hellmann-Feynman : 0.537613E-01 0.312396E-01 0.200450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136918E-03 0.604510E-04 0.541987E-02 + Hartree pot. SCF incomplete : -0.131491E-05 -0.744046E-06 0.642460E-05 + Pulay + GGA : -0.518579E-01 -0.301453E-01 -0.200989E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 449) : 0.203896E-02 0.115403E-02 0.283517E-04 + atom # 450 + Hellmann-Feynman : -0.861235E-01 0.140239E+00 0.142089E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214664E-03 -0.330832E-03 -0.277779E-02 + Hartree pot. SCF incomplete : -0.149337E-05 -0.143962E-05 -0.139822E-04 + Pulay + GGA : 0.827233E-01 -0.135862E+00 -0.142803E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 450) : -0.318704E-02 0.404495E-02 -0.742127E-01 + atom # 451 + Hellmann-Feynman : 0.520408E-01 0.300272E-01 -0.182608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.416904E-05 0.334681E-05 -0.888978E-04 + Hartree pot. SCF incomplete : -0.476507E-05 -0.268866E-05 0.626312E-05 + Pulay + GGA : -0.520688E-01 -0.300411E-01 0.182551E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 451) : -0.285471E-04 -0.132115E-04 -0.140420E-03 + atom # 452 + Hellmann-Feynman : 0.590334E-02 0.543698E-01 -0.239119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198091E-04 -0.176876E-05 -0.152281E-02 + Hartree pot. SCF incomplete : -0.633981E-06 0.300525E-06 0.760781E-05 + Pulay + GGA : -0.622398E-02 -0.518615E-01 0.208910E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 452) : -0.301465E-03 0.250680E-02 -0.317248E-01 + atom # 453 + Hellmann-Feynman : 0.265942E-01 0.166201E-01 -0.635467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144726E-05 0.340047E-05 -0.339238E-05 + Hartree pot. SCF incomplete : 0.408608E-06 0.110878E-05 0.176002E-05 + Pulay + GGA : -0.254256E-01 -0.161288E-01 0.596684E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 453) : 0.116753E-02 0.495787E-03 -0.387855E-01 + atom # 454 + Hellmann-Feynman : 0.537173E-01 0.311288E-01 0.419510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125750E-04 0.705580E-05 0.619290E-04 + Hartree pot. SCF incomplete : -0.125962E-06 -0.380579E-07 0.287577E-05 + Pulay + GGA : -0.537431E-01 -0.311255E-01 -0.418721E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 454) : -0.134158E-04 0.103167E-04 0.853885E-03 + atom # 455 + Hellmann-Feynman : 0.348493E-01 0.218756E-01 0.472767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147755E-04 -0.143166E-05 0.188067E-03 + Hartree pot. SCF incomplete : -0.650863E-06 0.397902E-05 0.872821E-05 + Pulay + GGA : -0.349504E-01 -0.218347E-01 -0.472410E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 455) : -0.869717E-04 0.433800E-04 0.554220E-03 + atom # 456 + Hellmann-Feynman : 0.523101E-01 -0.321471E-01 -0.418217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248873E-05 -0.545680E-06 -0.123181E-03 + Hartree pot. SCF incomplete : -0.239057E-05 -0.937277E-06 0.192443E-06 + Pulay + GGA : -0.523829E-01 0.321685E-01 0.418231E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 456) : -0.726557E-04 0.198442E-04 -0.108740E-03 + atom # 457 + Hellmann-Feynman : -0.897295E-03 -0.521144E-03 0.570697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113610E-04 0.620842E-05 0.363604E-03 + Hartree pot. SCF incomplete : -0.798670E-06 -0.477089E-06 -0.450462E-07 + Pulay + GGA : 0.995020E-03 0.590596E-03 -0.570817E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 457) : 0.108288E-03 0.751834E-04 0.244401E-03 + atom # 458 + Hellmann-Feynman : 0.189030E-01 0.178580E-01 -0.424089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.850818E-05 -0.123312E-04 -0.239035E-03 + Hartree pot. SCF incomplete : 0.368861E-07 -0.783111E-06 0.284495E-07 + Pulay + GGA : -0.189392E-01 -0.178077E-01 0.424740E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 458) : -0.447272E-04 0.371618E-04 0.412872E-03 + atom # 459 + Hellmann-Feynman : 0.235884E-01 -0.126036E-01 0.216228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126841E-04 0.150638E-04 -0.164821E-03 + Hartree pot. SCF incomplete : -0.316768E-07 0.798097E-07 -0.865354E-06 + Pulay + GGA : -0.235742E-01 0.126895E-01 -0.215797E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 459) : 0.269052E-04 0.101040E-03 0.264678E-03 + atom # 460 + Hellmann-Feynman : 0.119465E+00 0.690039E-01 -0.142490E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242321E-03 0.179965E-03 0.618303E-02 + Hartree pot. SCF incomplete : 0.468228E-06 0.258138E-06 -0.922798E-05 + Pulay + GGA : -0.119575E+00 -0.690375E-01 0.143317E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 460) : 0.131973E-03 0.146678E-03 0.889039E-01 + atom # 461 + Hellmann-Feynman : 0.621521E-01 -0.320636E-01 0.241316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.664474E-06 -0.449230E-04 0.204440E-02 + Hartree pot. SCF incomplete : 0.583756E-06 -0.801675E-06 0.384000E-07 + Pulay + GGA : -0.619487E-01 0.321501E-01 -0.245641E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 461) : 0.203280E-03 0.407723E-04 -0.228095E-02 + atom # 462 + Hellmann-Feynman : -0.200593E-02 0.267954E-01 -0.189589E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.802899E-03 0.345623E-03 -0.661974E-02 + Hartree pot. SCF incomplete : 0.783291E-06 -0.922176E-06 -0.685962E-06 + Pulay + GGA : 0.147428E-02 -0.270856E-01 0.196080E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 462) : 0.272034E-03 0.544985E-04 0.582878E-01 + atom # 463 + Hellmann-Feynman : 0.553952E-01 -0.627001E-01 0.190620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.589655E-04 0.359195E-03 0.524387E-02 + Hartree pot. SCF incomplete : 0.340227E-06 -0.103426E-05 0.652267E-05 + Pulay + GGA : -0.537275E-01 0.592293E-01 -0.191631E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 463) : 0.172698E-02 -0.311260E-02 -0.486093E-02 + atom # 464 + Hellmann-Feynman : 0.782208E-01 -0.144510E+00 0.142092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143449E-03 0.289624E-03 -0.277814E-02 + Hartree pot. SCF incomplete : -0.194272E-05 -0.554661E-06 -0.138907E-04 + Pulay + GGA : -0.761324E-01 0.139372E+00 -0.142806E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 464) : 0.194303E-02 -0.484883E-02 -0.741952E-01 + atom # 465 + Hellmann-Feynman : 0.551286E-01 0.287381E-01 -0.198346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130167E-04 -0.524211E-05 -0.100566E-03 + Hartree pot. SCF incomplete : -0.239651E-05 -0.358293E-05 0.457047E-05 + Pulay + GGA : -0.551214E-01 -0.288238E-01 0.198237E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 465) : -0.824971E-05 -0.944869E-04 -0.205684E-03 + atom # 466 + Hellmann-Feynman : 0.499831E-01 -0.218758E-01 -0.239362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.819049E-05 0.184198E-04 -0.152277E-02 + Hartree pot. SCF incomplete : -0.325127E-07 -0.674761E-06 0.764284E-05 + Pulay + GGA : -0.479338E-01 0.202852E-01 0.209145E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 466) : 0.205742E-02 -0.157294E-02 -0.317322E-01 + atom # 467 + Hellmann-Feynman : 0.276234E-01 0.148383E-01 -0.635649E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114252E-05 -0.834206E-06 -0.335344E-05 + Hartree pot. SCF incomplete : 0.114025E-05 -0.152971E-06 0.185740E-05 + Pulay + GGA : -0.266025E-01 -0.140821E-01 0.596862E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 467) : 0.102326E-02 0.755227E-03 -0.387889E-01 + atom # 468 + Hellmann-Feynman : 0.450861E-01 0.174594E-01 0.436164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.923432E-05 0.311746E-05 0.121059E-03 + Hartree pot. SCF incomplete : -0.887344E-06 -0.219535E-07 0.178306E-05 + Pulay + GGA : -0.450223E-01 -0.175758E-01 -0.435632E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 468) : 0.537197E-04 -0.113382E-03 0.654259E-03 + atom # 469 + Hellmann-Feynman : 0.363512E-01 0.194053E-01 0.472792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593922E-05 0.141106E-04 0.188134E-03 + Hartree pot. SCF incomplete : 0.327137E-05 -0.253560E-05 0.872959E-05 + Pulay + GGA : -0.363700E-01 -0.194999E-01 -0.472431E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 469) : -0.961018E-05 -0.830950E-04 0.557888E-03 + atom # 470 + Hellmann-Feynman : -0.173915E-02 0.614274E-01 -0.418312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997698E-06 0.245987E-05 -0.122433E-03 + Hartree pot. SCF incomplete : -0.207425E-05 -0.153124E-05 0.199000E-06 + Pulay + GGA : 0.171295E-02 -0.614808E-01 0.418326E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 470) : -0.272772E-04 -0.524553E-04 -0.107803E-03 + atom # 471 + Hellmann-Feynman : -0.287790E-01 0.698423E-01 0.755733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227707E-04 -0.135490E-04 0.229106E-03 + Hartree pot. SCF incomplete : 0.419062E-06 -0.180225E-05 0.155505E-05 + Pulay + GGA : 0.288312E-01 -0.698763E-01 -0.756355E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 471) : 0.753981E-04 -0.493132E-04 -0.391655E-03 + atom # 472 + Hellmann-Feynman : 0.249915E-01 0.757416E-02 -0.424026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137527E-04 -0.225785E-05 -0.239076E-03 + Hartree pot. SCF incomplete : -0.684767E-06 0.463327E-06 -0.134821E-07 + Pulay + GGA : -0.249768E-01 -0.759799E-02 0.424682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 472) : 0.294550E-06 -0.256234E-04 0.416909E-03 + atom # 473 + Hellmann-Feynman : 0.812897E-03 0.267463E-01 0.216240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206622E-04 0.169966E-05 -0.164924E-03 + Hartree pot. SCF incomplete : 0.635893E-07 -0.523660E-07 -0.861067E-06 + Pulay + GGA : -0.751898E-03 -0.267429E-01 -0.215811E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 473) : 0.817252E-04 0.499019E-05 0.263443E-03 + atom # 474 + Hellmann-Feynman : -0.731740E-02 0.126480E+00 -0.142299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134904E-02 0.975113E-03 0.912046E-02 + Hartree pot. SCF incomplete : 0.163612E-05 -0.171686E-05 -0.674219E-05 + Pulay + GGA : 0.625219E-02 -0.128117E+00 0.143083E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 474) : 0.285474E-03 -0.663663E-03 0.875022E-01 + atom # 475 + Hellmann-Feynman : 0.342012E-02 0.696822E-01 0.241434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402801E-04 0.206096E-04 0.204304E-02 + Hartree pot. SCF incomplete : -0.379137E-06 0.872658E-06 0.163609E-07 + Pulay + GGA : -0.322804E-02 -0.695104E-01 -0.245760E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 475) : 0.151426E-03 0.193244E-03 -0.228291E-02 + atom # 476 + Hellmann-Feynman : 0.224107E-01 -0.155333E-01 -0.189593E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.684365E-03 0.541389E-03 -0.661520E-02 + Hartree pot. SCF incomplete : -0.408126E-06 0.113166E-05 -0.703128E-06 + Pulay + GGA : -0.228723E-01 0.151527E-01 0.196083E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 476) : 0.222341E-03 0.162008E-03 0.582797E-01 + atom # 477 + Hellmann-Feynman : 0.602925E-06 -0.169902E+00 0.194729E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171583E-07 0.341465E-03 0.487051E-02 + Hartree pot. SCF incomplete : 0.115829E-06 -0.324715E-06 0.774328E-05 + Pulay + GGA : -0.265169E-06 0.162520E+00 -0.195869E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 477) : 0.470742E-06 -0.704147E-02 -0.651477E-02 + atom # 478 + Hellmann-Feynman : 0.932137E-01 -0.119522E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208463E-03 0.656815E-03 -0.123447E-02 + Hartree pot. SCF incomplete : 0.274418E-06 -0.151337E-05 -0.106891E-04 + Pulay + GGA : -0.893690E-01 0.113749E+00 -0.145041E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 478) : 0.363652E-02 -0.511778E-02 -0.631863E-01 + atom # 479 + Hellmann-Feynman : 0.202334E-04 0.141251E-02 -0.841830E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355357E-08 -0.311110E-04 -0.107038E-03 + Hartree pot. SCF incomplete : 0.450577E-07 -0.253784E-06 0.508564E-05 + Pulay + GGA : -0.201251E-04 -0.150197E-02 0.840723E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 479) : 0.156918E-06 -0.120822E-03 -0.212722E-03 + atom # 480 + Hellmann-Feynman : -0.773144E-05 -0.145743E-01 -0.159475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112463E-09 -0.309556E-04 -0.153839E-02 + Hartree pot. SCF incomplete : 0.343754E-06 -0.159276E-05 0.776124E-05 + Pulay + GGA : 0.724152E-05 0.139161E-01 0.132125E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 480) : -0.146061E-06 -0.690742E-03 -0.288809E-01 + atom # 481 + Hellmann-Feynman : 0.370801E-01 -0.406452E-01 -0.646594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300268E-05 -0.269001E-04 -0.461155E-05 + Hartree pot. SCF incomplete : 0.646156E-06 -0.188895E-05 0.328726E-05 + Pulay + GGA : -0.356068E-01 0.395989E-01 0.605302E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 481) : 0.147696E-02 -0.107508E-02 -0.412936E-01 + atom # 482 + Hellmann-Feynman : 0.797131E-05 0.867345E-01 0.515571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131516E-07 -0.101709E-04 0.126477E-03 + Hartree pot. SCF incomplete : -0.151707E-05 -0.981649E-06 0.176366E-05 + Pulay + GGA : -0.678687E-05 -0.867944E-01 -0.515558E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 482) : -0.319479E-06 -0.710843E-04 0.142073E-03 + atom # 483 + Hellmann-Feynman : 0.496008E-05 0.360411E-01 0.516207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.480109E-07 0.147382E-04 0.197162E-03 + Hartree pot. SCF incomplete : -0.625652E-05 -0.907170E-05 0.660498E-05 + Pulay + GGA : 0.482105E-05 -0.361978E-01 -0.516043E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 483) : 0.347660E-05 -0.151027E-03 0.368348E-03 + atom # 484 + Hellmann-Feynman : 0.471764E-01 0.459975E-01 -0.486337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138966E-04 0.187873E-05 -0.121718E-03 + Hartree pot. SCF incomplete : -0.489627E-06 0.717288E-06 0.983989E-06 + Pulay + GGA : -0.470733E-01 -0.461194E-01 0.486030E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 484) : 0.887779E-04 -0.119248E-03 -0.427325E-03 + atom # 485 + Hellmann-Feynman : -0.692522E-05 -0.606849E-01 0.800937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274787E-07 0.160488E-04 0.264115E-03 + Hartree pot. SCF incomplete : 0.273251E-06 -0.428777E-06 0.285309E-05 + Pulay + GGA : 0.539429E-05 0.605118E-01 -0.802130E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 485) : -0.123020E-05 -0.157538E-03 -0.926124E-03 + atom # 486 + Hellmann-Feynman : -0.196814E-04 -0.119465E-01 -0.509270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.491831E-07 -0.101073E-04 -0.227110E-03 + Hartree pot. SCF incomplete : -0.381714E-06 0.252452E-06 -0.325281E-06 + Pulay + GGA : 0.230694E-04 0.118285E-01 0.509259E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 486) : 0.295713E-05 -0.127913E-03 -0.238633E-03 + atom # 487 + Hellmann-Feynman : 0.217086E-01 0.178962E-01 0.182420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508352E-05 -0.898469E-05 -0.171256E-03 + Hartree pot. SCF incomplete : 0.234342E-06 -0.625417E-06 -0.323141E-05 + Pulay + GGA : -0.216776E-01 -0.179650E-01 -0.182682E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 487) : 0.362528E-04 -0.783360E-04 -0.436429E-03 + atom # 488 + Hellmann-Feynman : -0.355525E-03 0.114386E+01 -0.137082E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393453E-05 0.602750E-02 0.589590E-02 + Hartree pot. SCF incomplete : 0.508934E-07 0.325845E-07 -0.233056E-05 + Pulay + GGA : 0.419870E-03 -0.116151E+01 0.137806E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 488) : 0.604612E-04 -0.116284E-01 0.783239E-01 + atom # 489 + Hellmann-Feynman : 0.120494E-04 0.179111E+00 0.213420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598409E-07 -0.292188E-03 0.173839E-02 + Hartree pot. SCF incomplete : 0.205466E-07 0.946381E-06 0.151372E-05 + Pulay + GGA : -0.119576E-04 -0.178859E+00 -0.218496E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 489) : 0.525187E-07 -0.397539E-04 -0.333596E-02 + atom # 490 + Hellmann-Feynman : -0.100112E+00 0.227164E+00 -0.198288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132238E-02 0.143884E-02 -0.849702E-02 + Hartree pot. SCF incomplete : 0.747016E-06 0.418543E-06 -0.203073E-05 + Pulay + GGA : 0.986625E-01 -0.229280E+00 0.204769E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 490) : -0.126348E-03 -0.676929E-03 0.563078E-01 + atom # 491 + Hellmann-Feynman : -0.104764E+00 -0.602837E-01 0.196056E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103598E-03 0.409033E-04 0.460062E-02 + Hartree pot. SCF incomplete : -0.256308E-05 -0.147169E-05 0.108204E-04 + Pulay + GGA : 0.102352E+00 0.588921E-01 -0.197134E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 491) : -0.231043E-02 -0.135214E-02 -0.616185E-02 + atom # 492 + Hellmann-Feynman : -0.393237E-04 -0.962970E-01 0.146112E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758583E-08 0.493462E-03 0.513344E-03 + Hartree pot. SCF incomplete : 0.413742E-06 -0.377743E-06 -0.954108E-05 + Pulay + GGA : 0.379052E-04 0.919707E-01 -0.146687E+02 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 492) : -0.997191E-06 -0.383324E-02 -0.569260E-01 + atom # 493 + Hellmann-Feynman : -0.135053E+00 -0.780592E-01 -0.468802E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312787E-04 -0.171498E-04 -0.137338E-03 + Hartree pot. SCF incomplete : -0.462489E-06 -0.294396E-06 0.556770E-05 + Pulay + GGA : 0.134950E+00 0.780005E-01 0.467031E-01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 493) : -0.134903E-03 -0.761948E-04 -0.308944E-03 + atom # 494 + Hellmann-Feynman : -0.111557E-01 -0.818816E-01 -0.183386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156823E-04 -0.130234E-04 -0.154961E-02 + Hartree pot. SCF incomplete : -0.114429E-05 -0.122889E-06 0.480649E-05 + Pulay + GGA : 0.100902E-01 0.784521E-01 0.151670E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 494) : -0.108230E-02 -0.344270E-02 -0.332609E-01 + atom # 495 + Hellmann-Feynman : -0.197295E-04 -0.912674E-01 -0.698875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.796967E-08 -0.229925E-05 -0.196643E-04 + Hartree pot. SCF incomplete : 0.697207E-06 -0.124601E-05 0.403612E-05 + Pulay + GGA : 0.165477E-04 0.880863E-01 0.653376E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 495) : -0.249249E-05 -0.318462E-02 -0.455140E-01 + atom # 496 + Hellmann-Feynman : -0.732888E-03 -0.365663E-03 0.533188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100824E-04 -0.553231E-05 0.116715E-03 + Hartree pot. SCF incomplete : -0.789660E-06 -0.469297E-06 0.117069E-05 + Pulay + GGA : 0.622885E-03 0.310614E-03 -0.533592E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 496) : -0.120875E-03 -0.610510E-04 -0.286109E-03 + atom # 497 + Hellmann-Feynman : 0.400944E-02 -0.358475E-01 0.497996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100551E-04 -0.215495E-05 0.207682E-03 + Hartree pot. SCF incomplete : -0.634190E-06 0.502873E-06 0.692407E-05 + Pulay + GGA : -0.407205E-02 0.357290E-01 -0.498121E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 497) : -0.531907E-04 -0.120163E-03 0.892919E-04 + atom # 498 + Hellmann-Feynman : -0.865005E-05 -0.364081E-01 -0.527166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.447009E-08 -0.116856E-04 -0.147057E-03 + Hartree pot. SCF incomplete : 0.546855E-06 0.598259E-06 0.492125E-06 + Pulay + GGA : 0.793257E-05 0.363000E-01 0.526486E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 498) : -0.166156E-06 -0.119124E-03 -0.826717E-03 + atom # 499 + Hellmann-Feynman : -0.173883E+00 -0.100467E+00 0.662965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.878102E-05 0.846634E-05 0.352358E-03 + Hartree pot. SCF incomplete : -0.172827E-05 -0.947120E-06 0.387112E-05 + Pulay + GGA : 0.173852E+00 0.100412E+00 -0.664215E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 499) : -0.240087E-04 -0.470437E-04 -0.893576E-03 + atom # 500 + Hellmann-Feynman : 0.178489E-01 0.552025E-01 -0.513228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.921183E-05 0.220468E-04 -0.243013E-03 + Hartree pot. SCF incomplete : -0.955682E-07 0.752207E-06 -0.328250E-06 + Pulay + GGA : -0.179391E-01 -0.552710E-01 0.512569E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 500) : -0.994140E-04 -0.456182E-04 -0.902447E-03 + atom # 501 + Hellmann-Feynman : 0.559750E-05 -0.443666E-01 0.148203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679905E-08 0.346526E-04 -0.148855E-03 + Hartree pot. SCF incomplete : 0.812938E-06 -0.727881E-06 -0.371077E-05 + Pulay + GGA : -0.650088E-05 0.442468E-01 -0.148989E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 501) : -0.836403E-07 -0.858872E-04 -0.938457E-03 + atom # 502 + Hellmann-Feynman : 0.456227E+01 0.263399E+01 -0.524179E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106672E-01 -0.613105E-02 0.168037E-01 + Hartree pot. SCF incomplete : 0.594712E-06 0.360308E-06 0.293280E-05 + Pulay + GGA : -0.454977E+01 -0.262665E+01 0.531465E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 502) : 0.183563E-02 0.120992E-02 0.896689E-01 + atom # 503 + Hellmann-Feynman : -0.202598E+00 -0.203705E+00 0.253020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195430E-03 0.233583E-04 0.205580E-02 + Hartree pot. SCF incomplete : 0.800777E-06 0.182250E-05 0.163637E-05 + Pulay + GGA : 0.202770E+00 0.203460E+00 -0.258137E+00 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 503) : -0.231786E-04 -0.220382E-03 -0.305988E-02 + atom # 504 + Hellmann-Feynman : 0.182109E-03 0.927947E-01 -0.247132E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132432E-05 0.113390E-02 -0.132602E-01 + Hartree pot. SCF incomplete : -0.438165E-06 -0.151890E-05 -0.303424E-05 + Pulay + GGA : -0.148707E-03 -0.977759E-01 0.252740E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 504) : 0.316396E-04 -0.384884E-02 0.428171E-01 + atom # 505 + Hellmann-Feynman : -0.762608E-03 0.107149E-02 -0.664225E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603570E-05 0.572235E-04 0.119949E-01 + Hartree pot. SCF incomplete : -0.371299E-06 -0.199420E-06 0.483675E-04 + Pulay + GGA : 0.760638E-03 -0.110177E-02 0.672207E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 505) : -0.837662E-05 0.267422E-04 0.918577E-01 + atom # 506 + Hellmann-Feynman : -0.380952E-03 -0.610107E-06 0.991673E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223109E-04 0.114533E-04 -0.530861E+00 + Hartree pot. SCF incomplete : 0.118405E-06 0.701051E-07 0.238341E-05 + Pulay + GGA : 0.358993E-03 0.503051E-04 -0.937114E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 506) : 0.469886E-06 0.612184E-04 0.147312E-01 + atom # 507 + Hellmann-Feynman : -0.324346E-04 -0.525071E-04 0.143068E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616086E-05 -0.419548E-04 -0.414284E-01 + Hartree pot. SCF incomplete : 0.129109E-06 0.755777E-07 -0.278806E-04 + Pulay + GGA : 0.279729E-04 0.947701E-04 -0.136369E+01 + Van der Waals : 0.000000E+00 0.000000E+00 0.000000E+00 + ---------------------------------------------------------------- + Total forces( 507) : 0.182823E-05 0.383777E-06 0.255383E-01 + + + Self-consistency convergence accuracy: + | Change of charge density : 0.2714E-05 + | Change of sum of eigenvalues : -0.1716E-01 eV + | Change of total energy : -0.7286E-07 eV + | Change of forces : 0.1252E-05 eV/A + + Writing Kohn-Sham eigenvalues. + K-point: 1 at 0.000000 0.000000 0.000000 (in units of recip. lattice) + + State Occupation Eigenvalue [Ha] Eigenvalue [eV] + 1 2.00000 -328.812587 -8947.44574 + 2 2.00000 -328.804725 -8947.23179 + 3 2.00000 -328.804725 -8947.23179 + 4 2.00000 -328.804725 -8947.23179 + 5 2.00000 -328.804671 -8947.23034 + 6 2.00000 -328.804671 -8947.23034 + 7 2.00000 -328.804671 -8947.23034 + 8 2.00000 -328.804660 -8947.23003 + 9 2.00000 -328.804660 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10095 0.00000 0.937940 25.52264 + 10096 0.00000 0.937944 25.52276 + 10097 0.00000 0.938725 25.54401 + 10098 0.00000 0.939096 25.55410 + 10099 0.00000 0.939102 25.55426 + 10100 0.00000 0.939103 25.55430 + 10101 0.00000 0.939132 25.55508 + 10102 0.00000 0.939133 25.55510 + 10103 0.00000 0.939585 25.56740 + 10104 0.00000 0.939586 25.56743 + 10105 0.00000 0.939723 25.57116 + 10106 0.00000 0.939725 25.57123 + 10107 0.00000 0.939812 25.57360 + 10108 0.00000 0.940042 25.57985 + 10109 0.00000 0.940045 25.57994 + 10110 0.00000 0.940058 25.58028 + 10111 0.00000 0.940156 25.58294 + 10112 0.00000 0.940157 25.58299 + 10113 0.00000 0.940173 25.58342 + 10114 0.00000 0.940410 25.58985 + + What follows are estimated values for band gap, HOMO, LUMO, etc. + | They are estimated on a discrete k-point grid and not necessarily exact. + | For converged numbers, create a DOS and/or band structure plot on a denser k-grid. + + Highest occupied state (VBM) at -5.00083381 eV (relative to internal zero) + | Occupation number: 1.99956319 + | K-point: 4 at 0.500000 0.500000 0.000000 (in units of recip. lattice) + + Lowest unoccupied state (CBM) at -4.97220497 eV (relative to internal zero) + | Occupation number: 0.59476370 + | K-point: 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + + ESTIMATED overall HOMO-LUMO gap: 0.02862884 eV between HOMO at k-point 4 and LUMO at k-point 2 + | This appears to be an indirect band gap. + | Smallest direct gap : 0.02863125 eV for k_point 2 at 0.000000 0.500000 0.000000 (in units of recip. lattice) + However, this system has fractional occupation numbers. Since we use a finite k-point grid, + this material is metallic within the approximate finite broadening function (occupation_type) + applied to determine the occupation numbers. + | Chemical Potential : -4.97596640 eV + + Writing energy levels: + | Potential vacuum level, "upper" slab surface: -0.33561295 eV + | Potential vacuum level, "lower" slab surface: -0.18096307 eV + | Work function ("upper" slab surface) : 4.64035345 eV + | Work function ("lower" slab surface) : 4.79500333 eV + | VBM (reference: upper vacuum level) : 4.66522086 eV + | CBM (reference: upper vacuum level) : 4.63659202 eV + + Self-consistency cycle converged. + + +------------------------------------------------------------ + End self-consistency iteration # 69 : max(cpu_time) wall_clock(cpu1) + | Time for this iteration : 554.990 s 555.018 s + | Charge density & force component update : 451.451 s 451.476 s + | Density mixing : 0.066 s 0.021 s + | Hartree multipole update : 0.090 s 0.090 s + | Hartree multipole summation : 25.969 s 25.970 s + | Hartree pot. SCF incomplete forces : 18.037 s 18.038 s + | Integration : 25.033 s 25.034 s + | Solution of K.-S. eqns. : 34.223 s 34.229 s + | Total energy evaluation : 0.005 s 0.003 s + + Partial memory accounting: + | Current value for overall tracked memory usage: + | Minimum: 102.442 MB (on task 511) + | Maximum: 128.913 MB (on task 263) + | Average: 122.084 MB + | Peak value for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.494 MB + | Largest tracked array allocation so far: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. +------------------------------------------------------------ + Obtaining max. number of non-zero basis functions in each batch . + Evaluating KS electron density on previously omitted grid points, using the density matrix. + Evaluating density matrix + Finished density matrix calculation + | Time : 2.135 s + | Time get_set_sparse_local_matrix_scalapack: 1.316393 s + + Entering Libmbd. + Libmbd: VdW method: mbd-nl + Libmbd: Evaluating kinetic energy density... + + Evaluating density matrix + Finished density matrix calculation + | Time : 25.601 s + | Time get_set_sparse_local_matrix_scalapack: 1.306495 s + + Libmbd: Performing Hirshfeld analysis... + Libmbd: Calculating MBD energy... + Libmbd: Evaluated energy: -5.7460541172377901 + + Leaving Libmbd. + + + Total energy components: + | Sum of eigenvalues : -488705.17570592 Ha -13298344.44327375 eV + | XC energy correction : -34227.92392557 Ha -931389.19857542 eV + | XC potential correction : 44477.84915983 Ha 1210303.85522112 eV + | Free-atom electrostatic energy: -362304.47295626 Ha -9858806.31968268 eV + | Hartree energy correction : 951.10063472 Ha 25880.76506945 eV + | vdW energy correction : -5.74605412 Ha -156.35808794 eV + | Entropy correction : -0.00017719 Ha -0.00482150 eV + | --------------------------- + | Total energy : -839814.36884732 Ha -22852511.69932922 eV + | Total energy, T -> 0 : -839814.36902451 Ha -22852511.70415072 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -839814.36920169 Ha -22852511.70897222 eV + + Derived energy quantities: + | Kinetic energy : 852310.52440097 Ha 23192549.39287132 eV + | Electrostatic energy : -1657891.22326860 Ha -45113515.53553718 eV + | Energy correction for multipole + | error in Hartree potential : -0.08293380 Ha -2.25674342 eV + | Sum of eigenvalues per atom : -26229.47621947 eV + | Total energy (T->0) per atom : -45073.98758215 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy per atom : -45073.98759166 eV + + atomic forces [eV/Ang]: + ----------------------- + atom # 1 + Hellmann-Feynman : -0.407806E-05 0.121022E+00 0.196063E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.570009E-10 -0.138408E-03 0.460035E-02 + Hartree pot. SCF incomplete : -0.426917E-06 0.284091E-05 0.940522E-05 + Pulay + GGA : 0.525442E-05 -0.118239E+00 -0.197139E+01 + Van der Waals : 0.389373E-04 -0.510808E-04 0.584627E-01 + ---------------------------------------------------------------- + Total forces( 1) : 0.396867E-04 0.259667E-02 0.523069E-01 + atom # 2 + Hellmann-Feynman : 0.833245E-01 0.481160E-01 0.146117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.462849E-03 -0.308191E-03 0.514239E-03 + Hartree pot. SCF incomplete : 0.136063E-05 0.839145E-06 -0.958390E-05 + Pulay + GGA : -0.795902E-01 -0.459636E-01 -0.146691E+02 + Van der Waals : -0.676272E-05 0.397496E-04 0.885925E-01 + ---------------------------------------------------------------- + Total forces( 2) : 0.326613E-02 0.188478E-02 0.316850E-01 + atom # 3 + Hellmann-Feynman : -0.252232E-04 0.155961E+00 -0.468632E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.218526E-08 0.368431E-04 -0.137334E-03 + Hartree pot. SCF incomplete : 0.220360E-05 0.845581E-06 0.548749E-05 + Pulay + GGA : 0.225837E-04 -0.155840E+00 0.466849E-01 + Van der Waals : -0.242536E-06 -0.124496E-03 0.274110E-03 + ---------------------------------------------------------------- + Total forces( 3) : -0.676250E-06 0.339422E-04 -0.360089E-04 + atom # 4 + Hellmann-Feynman : -0.166826E-04 -0.573804E-04 -0.176169E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172565E-08 0.112710E-06 -0.153470E-02 + Hartree pot. SCF incomplete : -0.134269E-05 -0.778329E-06 0.451932E-05 + Pulay + GGA : 0.176653E-04 0.166153E-04 0.148522E+00 + Van der Waals : -0.801401E-07 -0.663268E-06 -0.325530E-02 + ---------------------------------------------------------------- + Total forces( 4) : -0.438407E-06 -0.420940E-04 -0.324321E-01 + atom # 5 + Hellmann-Feynman : 0.791287E-01 0.455724E-01 -0.698770E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.314254E-05 0.310642E-05 -0.200093E-04 + Hartree pot. SCF incomplete : 0.772405E-06 0.488420E-06 0.417441E-05 + Pulay + GGA : -0.763743E-01 -0.439965E-01 0.653273E+00 + Van der Waals : 0.127834E-04 0.765040E-05 -0.507633E-03 + ---------------------------------------------------------------- + Total forces( 5) : 0.277109E-02 0.158723E-02 -0.460200E-01 + atom # 6 + Hellmann-Feynman : 0.162970E-06 0.860787E-03 0.533061E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199388E-07 0.118222E-04 0.116380E-03 + Hartree pot. SCF incomplete : -0.397155E-06 -0.825748E-06 0.152889E-05 + Pulay + GGA : 0.125933E-05 -0.722191E-03 -0.533465E+00 + Van der Waals : -0.800834E-07 -0.172560E-04 -0.411122E-03 + ---------------------------------------------------------------- + Total forces( 6) : 0.925124E-06 0.132336E-03 -0.697010E-03 + atom # 7 + Hellmann-Feynman : -0.327175E-04 -0.141223E-03 0.561285E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.455829E-08 0.353093E-06 0.238281E-03 + Hartree pot. SCF incomplete : 0.222913E-05 0.123898E-05 0.854648E-05 + Pulay + GGA : 0.301615E-04 0.143932E-03 -0.561504E+00 + Van der Waals : -0.120856E-06 0.232403E-05 -0.227004E-03 + ---------------------------------------------------------------- + Total forces( 7) : -0.452314E-06 0.662540E-05 -0.199166E-03 + atom # 8 + Hellmann-Feynman : 0.317083E-01 0.181669E-01 -0.527076E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105522E-04 0.614342E-05 -0.147219E-03 + Hartree pot. SCF incomplete : 0.417537E-05 0.240542E-05 -0.311569E-05 + Pulay + GGA : -0.316139E-01 -0.181067E-01 0.526401E+00 + Van der Waals : -0.334669E-04 -0.168553E-04 0.462749E-03 + ---------------------------------------------------------------- + Total forces( 8) : 0.757371E-04 0.518859E-04 -0.362424E-03 + atom # 9 + Hellmann-Feynman : -0.223150E-04 0.200417E+00 0.662906E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.261641E-07 -0.980156E-05 0.350662E-03 + Hartree pot. SCF incomplete : 0.959720E-06 0.293959E-05 0.279345E-05 + Pulay + GGA : 0.209217E-04 -0.200359E+00 -0.664171E+00 + Van der Waals : -0.335735E-06 -0.212315E-03 0.276579E-03 + ---------------------------------------------------------------- + Total forces( 9) : -0.743107E-06 -0.160876E-03 -0.635363E-03 + atom # 10 + Hellmann-Feynman : -0.805371E-06 -0.588391E-04 -0.431310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593117E-08 -0.172749E-06 -0.255011E-03 + Hartree pot. SCF incomplete : -0.121514E-05 -0.686314E-06 0.149944E-06 + Pulay + GGA : 0.256074E-05 0.663885E-04 0.430310E+00 + Van der Waals : 0.134067E-06 0.347835E-05 0.198371E-03 + ---------------------------------------------------------------- + Total forces( 10) : 0.680227E-06 0.101686E-04 -0.105597E-02 + atom # 11 + Hellmann-Feynman : 0.386279E-01 0.222742E-01 0.148257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.278158E-04 -0.171331E-04 -0.150242E-03 + Hartree pot. SCF incomplete : 0.367166E-06 0.200894E-06 -0.146643E-05 + Pulay + GGA : -0.385379E-01 -0.222105E-01 -0.149065E+00 + Van der Waals : -0.843704E-04 -0.486373E-04 0.326645E-04 + ---------------------------------------------------------------- + Total forces( 11) : -0.218438E-04 -0.185541E-05 -0.926892E-03 + atom # 12 + Hellmann-Feynman : 0.419105E-03 -0.526757E+01 -0.523869E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.104960E-05 0.123210E-01 0.167880E-01 + Hartree pot. SCF incomplete : -0.296652E-07 -0.928357E-06 0.197263E-05 + Pulay + GGA : -0.548284E-03 0.525309E+01 0.531159E+01 + Van der Waals : 0.127762E-03 -0.239226E-03 -0.861124E-01 + ---------------------------------------------------------------- + Total forces( 12) : -0.397280E-06 -0.240479E-02 0.357715E-02 + atom # 13 + Hellmann-Feynman : -0.105776E-03 -0.417937E-03 0.598141E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107271E-06 0.160815E-05 0.158743E-02 + Hartree pot. SCF incomplete : -0.932166E-07 -0.694702E-07 0.335592E-07 + Pulay + GGA : 0.105889E-03 0.376987E-03 -0.601744E+00 + Van der Waals : -0.297617E-06 0.479144E-04 0.213491E-02 + ---------------------------------------------------------------- + Total forces( 13) : -0.384547E-06 0.850225E-05 0.119992E-03 + atom # 14 + Hellmann-Feynman : -0.803167E-01 -0.467530E-01 -0.247095E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.919880E-03 -0.520769E-03 -0.132333E-01 + Hartree pot. SCF incomplete : 0.102785E-05 0.618688E-06 -0.312569E-05 + Pulay + GGA : 0.845705E-01 0.491491E-01 0.252705E+01 + Van der Waals : -0.339577E-02 -0.190018E-02 -0.422017E-01 + ---------------------------------------------------------------- + Total forces( 14) : -0.608572E-04 -0.241775E-04 0.659650E-03 + atom # 15 + Hellmann-Feynman : -0.100727E+00 0.113250E+00 0.197623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189781E-03 -0.234235E-03 0.489666E-02 + Hartree pot. SCF incomplete : -0.569739E-06 -0.623169E-06 0.934052E-05 + Pulay + GGA : 0.966065E-01 -0.108182E+00 -0.198551E+01 + Van der Waals : 0.369315E-04 -0.365164E-04 0.585341E-01 + ---------------------------------------------------------------- + Total forces( 15) : -0.389393E-02 0.479722E-02 0.541599E-01 + atom # 16 + Hellmann-Feynman : -0.193420E-04 0.120116E+00 0.143908E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456648E-07 -0.721516E-03 -0.997880E-03 + Hartree pot. SCF incomplete : 0.167864E-05 -0.315256E-06 -0.913628E-05 + Pulay + GGA : 0.164789E-04 -0.113919E+00 -0.144519E+02 + Van der Waals : -0.396788E-04 0.896394E-04 0.885454E-01 + ---------------------------------------------------------------- + Total forces( 16) : -0.408175E-04 0.556465E-02 0.264192E-01 + atom # 17 + Hellmann-Feynman : -0.716355E-01 -0.194546E-01 -0.107341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.117780E-04 0.213894E-04 -0.985089E-04 + Hartree pot. SCF incomplete : -0.126515E-05 -0.345994E-07 0.358186E-05 + Pulay + GGA : 0.715653E-01 0.194866E-01 0.107209E+00 + Van der Waals : 0.271422E-04 0.248903E-05 0.224935E-03 + ---------------------------------------------------------------- + Total forces( 17) : -0.326238E-04 0.558398E-04 -0.236777E-05 + atom # 18 + Hellmann-Feynman : -0.652296E-01 0.504024E-01 -0.183565E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.361908E-05 0.202601E-04 -0.154976E-02 + Hartree pot. SCF incomplete : -0.814075E-06 0.180894E-05 0.388241E-05 + Pulay + GGA : 0.628293E-01 -0.478365E-01 0.151845E+00 + Van der Waals : -0.500580E-06 0.472434E-05 -0.325744E-02 + ---------------------------------------------------------------- + Total forces( 18) : -0.240530E-02 0.259267E-02 -0.365239E-01 + atom # 19 + Hellmann-Feynman : -0.133716E-04 0.104311E-01 -0.645313E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138517E-07 0.213847E-04 -0.103321E-04 + Hartree pot. SCF incomplete : 0.385434E-06 0.132151E-05 0.337730E-05 + Pulay + GGA : 0.115724E-04 -0.937671E-02 0.601550E+00 + Van der Waals : -0.228487E-06 0.306999E-04 -0.509455E-03 + ---------------------------------------------------------------- + Total forces( 19) : -0.165613E-05 0.110777E-02 -0.442788E-01 + atom # 20 + Hellmann-Feynman : -0.612197E-01 -0.622377E-01 0.496856E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.532648E-05 0.654956E-06 0.114157E-03 + Hartree pot. SCF incomplete : 0.111844E-05 -0.596700E-06 0.166828E-05 + Pulay + GGA : 0.611277E-01 0.624267E-01 -0.496817E+00 + Van der Waals : 0.558790E-04 0.443644E-04 -0.419652E-03 + ---------------------------------------------------------------- + Total forces( 20) : -0.296810E-04 0.233422E-03 -0.264167E-03 + atom # 21 + Hellmann-Feynman : -0.331169E-01 0.143983E-01 0.498030E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.750282E-05 -0.730773E-05 0.207271E-03 + Hartree pot. SCF incomplete : 0.225664E-06 -0.163362E-06 0.634188E-05 + Pulay + GGA : 0.330416E-01 -0.142768E-01 -0.498155E+00 + Van der Waals : 0.336809E-04 -0.289772E-04 -0.206863E-03 + ---------------------------------------------------------------- + Total forces( 21) : -0.488781E-04 0.850670E-04 -0.119020E-03 + atom # 22 + Hellmann-Feynman : -0.102080E-04 -0.440556E-01 -0.505248E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.313763E-08 -0.861691E-05 -0.140113E-03 + Hartree pot. SCF incomplete : 0.417049E-05 -0.350211E-06 -0.150229E-06 + Pulay + GGA : 0.491454E-05 0.442603E-01 0.504669E+00 + Van der Waals : 0.124143E-06 -0.963807E-05 0.464866E-03 + ---------------------------------------------------------------- + Total forces( 22) : -0.995666E-06 0.186081E-03 -0.254249E-03 + atom # 23 + Hellmann-Feynman : 0.916248E-01 0.267722E-01 0.781176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.873329E-05 -0.249537E-04 0.349919E-03 + Hartree pot. SCF incomplete : 0.652113E-07 0.114226E-06 0.266401E-05 + Pulay + GGA : -0.916028E-01 -0.266833E-01 -0.782298E+00 + Van der Waals : 0.554496E-04 -0.212683E-03 0.523472E-03 + ---------------------------------------------------------------- + Total forces( 23) : 0.862981E-04 -0.148606E-03 -0.245748E-03 + atom # 24 + Hellmann-Feynman : 0.388111E-01 -0.431519E-01 -0.513154E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229687E-04 -0.317113E-05 -0.244042E-03 + Hartree pot. SCF incomplete : -0.551716E-06 -0.189083E-06 0.108440E-05 + Pulay + GGA : -0.388253E-01 0.432799E-01 0.512489E+00 + Van der Waals : -0.190485E-05 0.749361E-05 0.274313E-03 + ---------------------------------------------------------------- + Total forces( 24) : 0.634739E-05 0.132179E-03 -0.634147E-03 + atom # 25 + Hellmann-Feynman : 0.156259E-04 -0.605121E-01 0.928459E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.886631E-08 -0.195477E-04 -0.164555E-03 + Hartree pot. SCF incomplete : -0.496173E-06 -0.189857E-06 -0.205649E-05 + Pulay + GGA : -0.138375E-04 0.606017E-01 -0.934600E-01 + Van der Waals : 0.186393E-06 0.154967E-04 0.220178E-03 + ---------------------------------------------------------------- + Total forces( 25) : 0.146974E-05 0.853388E-04 -0.560514E-03 + atom # 26 + Hellmann-Feynman : 0.185601E+00 -0.366749E+00 -0.145609E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.190839E-02 -0.735294E-03 0.449548E-02 + Hartree pot. SCF incomplete : -0.707102E-06 0.229022E-05 -0.513427E-05 + Pulay + GGA : -0.190342E+00 0.374018E+00 0.146392E+02 + Van der Waals : 0.277740E-02 -0.671085E-02 -0.830011E-01 + ---------------------------------------------------------------- + Total forces( 26) : -0.555762E-04 -0.174403E-03 -0.215353E-03 + atom # 27 + Hellmann-Feynman : -0.754657E-01 0.276800E+00 0.253156E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113125E-03 0.161745E-03 0.206123E-02 + Hartree pot. SCF incomplete : 0.991285E-06 -0.118684E-05 0.122415E-05 + Pulay + GGA : 0.751849E-01 -0.276800E+00 -0.258288E+00 + Van der Waals : 0.269834E-03 -0.507201E-03 0.286328E-02 + ---------------------------------------------------------------- + Total forces( 27) : 0.103136E-03 -0.346694E-03 -0.205983E-03 + atom # 28 + Hellmann-Feynman : 0.562574E-04 -0.912373E+00 -0.120356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.161186E-05 0.212750E-03 -0.465732E-02 + Hartree pot. SCF incomplete : -0.423053E-06 -0.748926E-06 -0.193535E-05 + Pulay + GGA : -0.303622E-04 0.913124E+00 0.126246E+01 + Van der Waals : -0.264746E-04 -0.152032E-02 -0.538182E-01 + ---------------------------------------------------------------- + Total forces( 28) : 0.609303E-06 -0.557427E-03 0.419949E-03 + atom # 29 + Hellmann-Feynman : -0.200942E-02 0.169280E-01 0.191216E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.225969E-03 -0.405775E-04 0.534204E-02 + Hartree pot. SCF incomplete : 0.871290E-06 -0.821628E-07 0.900802E-05 + Pulay + GGA : 0.156051E-02 -0.168526E-01 -0.192090E+01 + Van der Waals : 0.350412E-04 -0.354558E-04 0.586122E-01 + ---------------------------------------------------------------- + Total forces( 29) : -0.187033E-03 -0.649451E-06 0.552189E-01 + atom # 30 + Hellmann-Feynman : -0.251235E-01 0.132763E+00 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.415974E-04 -0.766232E-03 -0.201429E-02 + Hartree pot. SCF incomplete : -0.357143E-07 0.958203E-06 -0.118849E-04 + Pulay + GGA : 0.233124E-01 -0.127581E+00 -0.144283E+02 + Van der Waals : -0.470387E-04 0.907203E-04 0.884820E-01 + ---------------------------------------------------------------- + Total forces( 30) : -0.181662E-02 0.450703E-02 0.205355E-01 + atom # 31 + Hellmann-Feynman : 0.579581E-01 -0.203101E-01 -0.145520E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.824855E-05 0.543307E-05 -0.798453E-04 + Hartree pot. SCF incomplete : -0.710427E-06 -0.404572E-06 0.264444E-05 + Pulay + GGA : -0.579700E-01 0.203132E-01 0.145390E+00 + Van der Waals : -0.547111E-04 0.564225E-05 0.202089E-03 + ---------------------------------------------------------------- + Total forces( 31) : -0.590540E-04 0.137610E-04 -0.538645E-05 + atom # 32 + Hellmann-Feynman : -0.255842E-01 0.500717E-01 -0.206487E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.265974E-04 0.132005E-04 -0.153374E-02 + Hartree pot. SCF incomplete : -0.295627E-06 0.744161E-07 0.559305E-05 + Pulay + GGA : 0.242962E-01 -0.488377E-01 0.176135E+00 + Van der Waals : -0.133677E-05 0.776835E-05 -0.326937E-02 + ---------------------------------------------------------------- + Total forces( 32) : -0.131620E-02 0.125505E-02 -0.351494E-01 + atom # 33 + Hellmann-Feynman : -0.398526E-02 0.640175E-01 -0.667414E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145785E-05 -0.703611E-06 0.203320E-05 + Hartree pot. SCF incomplete : 0.548745E-06 0.119511E-05 0.202033E-05 + Pulay + GGA : 0.525213E-02 -0.627185E-01 0.625389E+00 + Van der Waals : -0.599596E-05 -0.760955E-05 -0.486913E-03 + ---------------------------------------------------------------- + Total forces( 33) : 0.125997E-02 0.129188E-02 -0.425083E-01 + atom # 34 + Hellmann-Feynman : 0.280980E-01 0.214811E-01 0.536993E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.112063E-05 0.191679E-04 0.890431E-04 + Hartree pot. SCF incomplete : -0.404692E-06 -0.561667E-06 0.156218E-05 + Pulay + GGA : -0.281801E-01 -0.213818E-01 -0.536610E+00 + Van der Waals : 0.613086E-04 -0.300347E-04 -0.440698E-03 + ---------------------------------------------------------------- + Total forces( 34) : -0.223500E-04 0.879067E-04 0.328987E-04 + atom # 35 + Hellmann-Feynman : 0.143281E-01 -0.511518E-02 0.453029E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.336655E-05 -0.156614E-04 0.173794E-03 + Hartree pot. SCF incomplete : 0.563651E-06 -0.207820E-06 0.623172E-05 + Pulay + GGA : -0.144559E-01 0.519163E-02 -0.453014E+00 + Van der Waals : 0.418329E-04 0.202784E-04 -0.153592E-03 + ---------------------------------------------------------------- + Total forces( 35) : -0.887152E-04 0.808556E-04 0.415829E-04 + atom # 36 + Hellmann-Feynman : -0.503011E-01 0.326284E-01 -0.454153E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357368E-05 -0.409249E-05 -0.120802E-03 + Hartree pot. SCF incomplete : -0.403900E-06 0.355741E-07 0.111529E-05 + Pulay + GGA : 0.502207E-01 -0.324464E-01 0.453772E+00 + Van der Waals : 0.461720E-04 -0.244123E-04 0.374246E-03 + ---------------------------------------------------------------- + Total forces( 36) : -0.382286E-04 0.153514E-03 -0.127191E-03 + atom # 37 + Hellmann-Feynman : 0.671496E-01 -0.102623E+00 0.592453E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110405E-04 -0.218875E-06 0.255906E-03 + Hartree pot. SCF incomplete : 0.965102E-07 -0.624932E-07 0.112402E-05 + Pulay + GGA : -0.669831E-01 0.102645E+00 -0.593097E+00 + Van der Waals : -0.307143E-04 0.123118E-03 0.303666E-03 + ---------------------------------------------------------------- + Total forces( 37) : 0.146959E-03 0.144414E-03 -0.834388E-04 + atom # 38 + Hellmann-Feynman : -0.857286E-02 0.561020E-01 -0.490966E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.557228E-05 -0.108975E-04 -0.229825E-03 + Hartree pot. SCF incomplete : -0.530042E-07 -0.266736E-06 0.192242E-05 + Pulay + GGA : 0.845772E-02 -0.558951E-01 0.490990E+00 + Van der Waals : 0.134038E-03 -0.580786E-04 0.243372E-03 + ---------------------------------------------------------------- + Total forces( 38) : 0.244130E-04 0.137608E-03 0.393762E-04 + atom # 39 + Hellmann-Feynman : -0.104495E+00 0.423283E-01 0.151905E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.185861E-04 0.176619E-05 -0.128051E-03 + Hartree pot. SCF incomplete : -0.661281E-06 -0.298238E-06 -0.191656E-05 + Pulay + GGA : 0.104415E+00 -0.421358E-01 -0.152037E+00 + Van der Waals : 0.161796E-03 -0.912031E-04 0.210589E-03 + ---------------------------------------------------------------- + Total forces( 39) : 0.624498E-04 0.102808E-03 -0.515220E-04 + atom # 40 + Hellmann-Feynman : 0.216663E-01 -0.104448E+00 -0.141890E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607395E-04 -0.225714E-04 0.634322E-02 + Hartree pot. SCF incomplete : 0.735027E-06 0.106898E-05 -0.828760E-05 + Pulay + GGA : -0.213791E-01 0.104187E+00 0.142713E+02 + Van der Waals : -0.309987E-04 0.361772E-03 -0.885000E-01 + ---------------------------------------------------------------- + Total forces( 40) : 0.196197E-03 0.800971E-04 0.103082E-03 + atom # 41 + Hellmann-Feynman : 0.928216E-01 -0.182102E+00 0.266319E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.177724E-04 0.117351E-05 0.184048E-02 + Hartree pot. SCF incomplete : 0.694295E-06 -0.503869E-06 0.138606E-05 + Pulay + GGA : -0.927111E-01 0.181982E+00 -0.271068E+00 + Van der Waals : 0.158571E-04 0.231264E-03 0.246707E-02 + ---------------------------------------------------------------- + Total forces( 41) : 0.109265E-03 0.111381E-03 -0.439315E-03 + atom # 42 + Hellmann-Feynman : 0.276870E-01 -0.973339E-01 -0.211073E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.945260E-03 0.858366E-03 -0.696958E-02 + Hartree pot. SCF incomplete : -0.159195E-05 0.918787E-06 -0.873564E-06 + Pulay + GGA : -0.286660E-01 0.962086E-01 0.217560E+01 + Van der Waals : 0.723694E-04 0.125497E-03 -0.580055E-01 + ---------------------------------------------------------------- + Total forces( 42) : 0.371212E-04 -0.140514E-03 -0.113074E-03 + atom # 43 + Hellmann-Feynman : 0.134637E-01 -0.996435E-02 0.191234E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.940503E-04 0.187384E-03 0.534170E-02 + Hartree pot. SCF incomplete : 0.376635E-06 0.815785E-06 0.895693E-05 + Pulay + GGA : -0.136193E-01 0.953374E-02 -0.192107E+01 + Van der Waals : 0.258437E-04 -0.186747E-04 0.586134E-01 + ---------------------------------------------------------------- + Total forces( 43) : -0.353114E-04 -0.261090E-03 0.552332E-01 + atom # 44 + Hellmann-Feynman : 0.420752E-01 0.244194E-01 0.142733E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.199854E-03 -0.156204E-03 -0.302616E-02 + Hartree pot. SCF incomplete : 0.264461E-06 0.193783E-06 -0.136769E-04 + Pulay + GGA : -0.405501E-01 -0.235409E-01 -0.143409E+02 + Van der Waals : -0.193349E-04 0.335937E-04 0.884433E-01 + ---------------------------------------------------------------- + Total forces( 44) : 0.130614E-02 0.756122E-03 0.178793E-01 + atom # 45 + Hellmann-Feynman : 0.114114E-01 0.603276E-01 -0.145391E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.839758E-05 0.573218E-05 -0.798703E-04 + Hartree pot. SCF incomplete : -0.870495E-06 -0.309596E-06 0.265886E-05 + Pulay + GGA : -0.114199E-01 -0.603354E-01 0.145262E+00 + Van der Waals : -0.193777E-04 -0.500403E-04 0.200951E-03 + ---------------------------------------------------------------- + Total forces( 45) : -0.203505E-04 -0.524424E-04 -0.530575E-05 + atom # 46 + Hellmann-Feynman : -0.310821E-01 -0.179190E-01 -0.192031E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.827270E-06 -0.322350E-06 -0.151571E-02 + Hartree pot. SCF incomplete : 0.995517E-06 0.600335E-06 0.716723E-05 + Pulay + GGA : 0.288334E-01 0.165757E-01 0.164306E+00 + Van der Waals : 0.215666E-05 0.191205E-05 -0.328302E-02 + ---------------------------------------------------------------- + Total forces( 46) : -0.224640E-02 -0.134112E-02 -0.325167E-01 + atom # 47 + Hellmann-Feynman : 0.730843E-02 0.426561E-02 -0.757542E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.411062E-05 -0.115842E-05 0.172325E-04 + Hartree pot. SCF incomplete : 0.121361E-06 0.778592E-07 0.166498E-06 + Pulay + GGA : -0.622883E-02 -0.364929E-02 0.713885E+00 + Van der Waals : -0.167523E-04 -0.969230E-05 -0.461866E-03 + ---------------------------------------------------------------- + Total forces( 47) : 0.105886E-02 0.605545E-03 -0.441023E-01 + atom # 48 + Hellmann-Feynman : 0.325500E-01 0.136545E-01 0.537021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160247E-04 -0.102040E-04 0.892564E-04 + Hartree pot. SCF incomplete : -0.737724E-06 -0.110489E-06 0.151143E-05 + Pulay + GGA : -0.325221E-01 -0.137573E-01 -0.536637E+00 + Van der Waals : 0.162444E-04 0.634057E-04 -0.444359E-03 + ---------------------------------------------------------------- + Total forces( 48) : 0.594380E-04 -0.497454E-04 0.301003E-04 + atom # 49 + Hellmann-Feynman : -0.229928E-01 -0.131946E-01 0.462722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.618744E-05 -0.310388E-05 0.206530E-03 + Hartree pot. SCF incomplete : -0.166730E-05 -0.897244E-06 0.555400E-05 + Pulay + GGA : 0.228463E-01 0.131209E-01 -0.462602E+00 + Van der Waals : 0.854626E-04 0.448808E-04 -0.234013E-03 + ---------------------------------------------------------------- + Total forces( 49) : -0.689628E-04 -0.328073E-04 0.979375E-04 + atom # 50 + Hellmann-Feynman : 0.952755E-01 0.550541E-01 -0.467813E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.857501E-05 -0.478314E-05 -0.114674E-03 + Hartree pot. SCF incomplete : -0.543260E-06 -0.307773E-06 0.721219E-06 + Pulay + GGA : -0.952469E-01 -0.550266E-01 0.467354E+00 + Van der Waals : -0.396745E-04 -0.246808E-04 0.488001E-03 + ---------------------------------------------------------------- + Total forces( 50) : -0.202345E-04 -0.233980E-05 -0.847137E-04 + atom # 51 + Hellmann-Feynman : -0.553714E-01 0.109392E+00 0.592588E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.569903E-05 0.914566E-05 0.255637E-03 + Hartree pot. SCF incomplete : 0.439078E-08 0.168178E-06 0.110899E-05 + Pulay + GGA : 0.554409E-01 -0.109228E+00 -0.593228E+00 + Van der Waals : 0.111529E-03 -0.978014E-04 0.305620E-03 + ---------------------------------------------------------------- + Total forces( 51) : 0.186788E-03 0.751927E-04 -0.779219E-04 + atom # 52 + Hellmann-Feynman : 0.436991E-01 0.253595E-01 -0.465439E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.186306E-04 0.986465E-05 -0.294380E-03 + Hartree pot. SCF incomplete : 0.401568E-06 0.205378E-06 0.195420E-05 + Pulay + GGA : -0.437335E-01 -0.253568E-01 0.465753E+00 + Van der Waals : 0.668515E-04 0.254578E-04 0.167330E-03 + ---------------------------------------------------------------- + Total forces( 52) : 0.514478E-04 0.381468E-04 0.188407E-03 + atom # 53 + Hellmann-Feynman : 0.307913E-01 0.178395E-01 0.178767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.369073E-05 0.916603E-06 -0.147724E-03 + Hartree pot. SCF incomplete : -0.122669E-05 -0.722181E-06 -0.215919E-05 + Pulay + GGA : -0.306854E-01 -0.177595E-01 -0.178598E+00 + Van der Waals : 0.160125E-04 0.149225E-05 -0.110291E-03 + ---------------------------------------------------------------- + Total forces( 53) : 0.124357E-03 0.816990E-04 -0.914495E-04 + atom # 54 + Hellmann-Feynman : -0.795244E-01 0.708809E-01 -0.141888E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.799720E-04 0.158423E-04 0.632749E-02 + Hartree pot. SCF incomplete : 0.132354E-05 0.974887E-07 -0.824962E-05 + Pulay + GGA : 0.794235E-01 -0.704993E-01 0.142711E+02 + Van der Waals : 0.335747E-03 -0.246427E-03 -0.885104E-01 + ---------------------------------------------------------------- + Total forces( 54) : 0.156149E-03 0.151104E-03 0.105422E-03 + atom # 55 + Hellmann-Feynman : 0.251656E-01 0.144157E-01 0.188179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.352044E-04 -0.215533E-04 0.200835E-02 + Hartree pot. SCF incomplete : -0.344988E-06 -0.186907E-06 -0.408145E-06 + Pulay + GGA : -0.248851E-01 -0.142275E-01 -0.193041E+00 + Van der Waals : 0.304288E-04 0.113395E-04 0.294058E-02 + ---------------------------------------------------------------- + Total forces( 55) : 0.275371E-03 0.177816E-03 0.874150E-04 + atom # 56 + Hellmann-Feynman : -0.410803E-01 -0.239877E-01 -0.175061E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.538120E-03 0.320734E-03 -0.661685E-02 + Hartree pot. SCF incomplete : 0.488109E-06 0.267905E-06 0.722968E-06 + Pulay + GGA : 0.406243E-01 0.236650E-01 0.181558E+01 + Van der Waals : 0.162820E-03 0.154097E-03 -0.581627E-01 + ---------------------------------------------------------------- + Total forces( 56) : 0.245474E-03 0.152422E-03 0.189904E-03 + atom # 57 + Hellmann-Feynman : 0.474245E-01 -0.143628E+00 0.197624E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.915956E-04 0.252596E-03 0.489688E-02 + Hartree pot. SCF incomplete : -0.798531E-06 -0.207816E-06 0.929106E-05 + Pulay + GGA : -0.450989E-01 0.137526E+00 -0.198552E+01 + Van der Waals : 0.269052E-04 -0.184916E-04 0.585366E-01 + ---------------------------------------------------------------- + Total forces( 57) : 0.226020E-02 -0.586849E-02 0.541610E-01 + atom # 58 + Hellmann-Feynman : 0.102548E+00 -0.877405E-01 0.143625E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.607373E-03 0.357455E-03 -0.201421E-02 + Hartree pot. SCF incomplete : 0.825668E-06 -0.566709E-06 -0.117579E-04 + Pulay + GGA : -0.989624E-01 0.835809E-01 -0.144284E+02 + Van der Waals : 0.181052E-04 -0.182523E-04 0.884826E-01 + ---------------------------------------------------------------- + Total forces( 58) : 0.299749E-02 -0.382093E-02 0.205333E-01 + atom # 59 + Hellmann-Feynman : -0.528633E-01 -0.523705E-01 -0.107291E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.239060E-04 0.931799E-06 -0.984122E-04 + Hartree pot. SCF incomplete : -0.687071E-06 -0.112592E-05 0.366250E-05 + Pulay + GGA : 0.528530E-01 0.522932E-01 0.107163E+00 + Van der Waals : 0.163519E-04 0.258556E-04 0.220753E-03 + ---------------------------------------------------------------- + Total forces( 59) : 0.292349E-04 -0.516153E-04 -0.168994E-05 + atom # 60 + Hellmann-Feynman : 0.302760E-01 -0.470837E-01 -0.206687E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190327E-05 -0.294256E-04 -0.153360E-02 + Hartree pot. SCF incomplete : -0.119063E-06 -0.333039E-06 0.561980E-05 + Pulay + GGA : -0.298260E-01 0.452920E-01 0.176330E+00 + Van der Waals : 0.584103E-05 -0.405256E-05 -0.327058E-02 + ---------------------------------------------------------------- + Total forces( 60) : 0.453816E-03 -0.182551E-02 -0.351552E-01 + atom # 61 + Hellmann-Feynman : 0.533859E-01 -0.352992E-01 -0.667599E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.235282E-05 0.120223E-05 0.225805E-05 + Hartree pot. SCF incomplete : 0.127151E-05 -0.176478E-06 0.209452E-05 + Pulay + GGA : -0.516200E-01 0.357358E-01 0.625565E+00 + Van der Waals : -0.105712E-04 0.304662E-06 -0.487032E-03 + ---------------------------------------------------------------- + Total forces( 61) : 0.175425E-02 0.437987E-03 -0.425168E-01 + atom # 62 + Hellmann-Feynman : -0.847293E-01 -0.218828E-01 0.496881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.346382E-05 0.491052E-05 0.114930E-03 + Hartree pot. SCF incomplete : -0.597010E-08 0.130089E-05 0.160058E-05 + Pulay + GGA : 0.848371E-01 0.217162E-01 -0.496840E+00 + Van der Waals : 0.677749E-04 0.341812E-04 -0.422975E-03 + ---------------------------------------------------------------- + Total forces( 62) : 0.178993E-03 -0.126215E-03 -0.265382E-03 + atom # 63 + Hellmann-Feynman : 0.256894E-02 0.151401E-01 0.453067E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.153325E-04 0.569478E-05 0.173998E-03 + Hartree pot. SCF incomplete : 0.103521E-06 0.658548E-06 0.619620E-05 + Pulay + GGA : -0.257250E-02 -0.152805E-01 -0.453047E+00 + Van der Waals : 0.410921E-04 0.260532E-04 -0.157080E-03 + ---------------------------------------------------------------- + Total forces( 63) : 0.223072E-04 -0.107990E-03 0.431398E-04 + atom # 64 + Hellmann-Feynman : 0.317018E-02 -0.599165E-01 -0.454208E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.496697E-05 -0.107350E-05 -0.120501E-03 + Hartree pot. SCF incomplete : -0.318247E-06 -0.489909E-06 0.108072E-05 + Pulay + GGA : -0.306615E-02 0.597670E-01 0.453822E+00 + Van der Waals : 0.994302E-05 0.528963E-04 0.373999E-03 + ---------------------------------------------------------------- + Total forces( 64) : 0.108693E-03 -0.980985E-04 -0.131747E-03 + atom # 65 + Hellmann-Feynman : 0.689792E-01 0.659001E-01 0.781195E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201781E-04 0.243365E-04 0.347871E-03 + Hartree pot. SCF incomplete : 0.182496E-06 0.367848E-07 0.262483E-05 + Pulay + GGA : -0.689362E-01 -0.659219E-01 -0.782285E+00 + Van der Waals : -0.119075E-03 0.163664E-03 0.504584E-03 + ---------------------------------------------------------------- + Total forces( 65) : -0.960588E-04 0.166238E-03 -0.234523E-03 + atom # 66 + Hellmann-Feynman : 0.442297E-01 -0.354319E-01 -0.491006E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.605327E-05 0.107153E-04 -0.229072E-03 + Hartree pot. SCF incomplete : -0.287622E-06 0.130411E-06 0.187501E-05 + Pulay + GGA : -0.441222E-01 0.352415E-01 0.491034E+00 + Van der Waals : 0.212534E-04 0.146882E-03 0.238347E-03 + ---------------------------------------------------------------- + Total forces( 66) : 0.122436E-03 -0.326897E-04 0.395651E-04 + atom # 67 + Hellmann-Feynman : -0.154735E-01 -0.111707E+00 0.151891E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.849869E-05 -0.165342E-04 -0.129127E-03 + Hartree pot. SCF incomplete : -0.629153E-06 -0.400154E-06 -0.190613E-05 + Pulay + GGA : 0.155706E-01 0.111552E+00 -0.152022E+00 + Van der Waals : 0.234770E-04 0.193908E-03 0.211291E-03 + ---------------------------------------------------------------- + Total forces( 67) : 0.111442E-03 0.217041E-04 -0.504791E-04 + atom # 68 + Hellmann-Feynman : -0.225038E+00 0.343724E+00 -0.145601E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.328885E-03 0.208059E-02 0.446928E-02 + Hartree pot. SCF incomplete : 0.164636E-05 -0.177393E-05 -0.513418E-05 + Pulay + GGA : 0.228927E+00 -0.351365E+00 0.146384E+02 + Van der Waals : -0.440611E-02 0.562586E-02 -0.830556E-01 + ---------------------------------------------------------------- + Total forces( 68) : -0.186338E-03 0.640821E-04 -0.210544E-03 + atom # 69 + Hellmann-Feynman : -0.111324E+00 0.171492E+00 0.266532E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.518519E-05 -0.184508E-04 0.184009E-02 + Hartree pot. SCF incomplete : -0.832252E-07 0.887298E-06 0.137433E-05 + Pulay + GGA : 0.111239E+00 -0.171284E+00 -0.271297E+00 + Van der Waals : 0.231151E-03 -0.131280E-03 0.248162E-02 + ---------------------------------------------------------------- + Total forces( 69) : 0.140425E-03 0.593192E-04 -0.441936E-03 + atom # 70 + Hellmann-Feynman : -0.702525E-01 0.722123E-01 -0.211069E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119853E-02 0.417757E-03 -0.698231E-02 + Hartree pot. SCF incomplete : -0.481398E-08 -0.185047E-05 -0.883729E-06 + Pulay + GGA : 0.688117E-01 -0.725735E-01 0.217555E+01 + Van der Waals : 0.127682E-03 0.672168E-04 -0.579872E-01 + ---------------------------------------------------------------- + Total forces( 70) : -0.114607E-03 0.121933E-03 -0.111372E-03 + atom # 71 + Hellmann-Feynman : 0.104755E+00 -0.602837E-01 0.196057E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103595E-03 0.409019E-04 0.460063E-02 + Hartree pot. SCF incomplete : 0.224190E-05 -0.177873E-05 0.933487E-05 + Pulay + GGA : -0.102342E+00 0.588931E-01 -0.197134E+01 + Van der Waals : 0.152695E-04 -0.100678E-04 0.584631E-01 + ---------------------------------------------------------------- + Total forces( 71) : 0.232692E-02 -0.136150E-02 0.523013E-01 + atom # 72 + Hellmann-Feynman : 0.104021E+00 -0.600396E-01 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590200E-03 0.299785E-03 -0.998588E-03 + Hartree pot. SCF incomplete : 0.545869E-06 0.155279E-05 -0.900557E-05 + Pulay + GGA : -0.986591E-01 0.569320E-01 -0.144518E+02 + Van der Waals : 0.213407E-04 -0.123833E-04 0.885457E-01 + ---------------------------------------------------------------- + Total forces( 72) : 0.479369E-02 -0.281869E-02 0.264147E-01 + atom # 73 + Hellmann-Feynman : 0.135059E+00 -0.780927E-01 -0.468736E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312920E-04 -0.171605E-04 -0.137350E-03 + Hartree pot. SCF incomplete : 0.182481E-05 0.144692E-05 0.549786E-05 + Pulay + GGA : -0.134958E+00 0.780323E-01 0.466964E-01 + Van der Waals : -0.107306E-03 0.631175E-04 0.272971E-03 + ---------------------------------------------------------------- + Total forces( 73) : 0.266937E-04 -0.129822E-04 -0.360541E-04 + atom # 74 + Hellmann-Feynman : 0.111444E-01 -0.818882E-01 -0.183388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.156752E-04 -0.130267E-04 -0.154961E-02 + Hartree pot. SCF incomplete : 0.114184E-05 -0.165228E-05 0.394168E-05 + Pulay + GGA : -0.100794E-01 0.784598E-01 0.151673E+00 + Van der Waals : 0.431098E-05 -0.337579E-05 -0.325797E-02 + ---------------------------------------------------------------- + Total forces( 74) : 0.108611E-02 -0.344649E-02 -0.365191E-01 + atom # 75 + Hellmann-Feynman : 0.888897E-02 -0.518684E-02 -0.645297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.172705E-04 -0.867284E-05 -0.999832E-05 + Hartree pot. SCF incomplete : 0.135607E-05 -0.338821E-06 0.348445E-05 + Pulay + GGA : -0.796789E-02 0.464756E-02 0.601537E+00 + Van der Waals : 0.257499E-04 -0.146646E-04 -0.509794E-03 + ---------------------------------------------------------------- + Total forces( 75) : 0.965456E-03 -0.562950E-03 -0.442765E-01 + atom # 76 + Hellmann-Feynman : 0.770026E-03 -0.386674E-03 0.533193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100813E-04 -0.555448E-05 0.116731E-03 + Hartree pot. SCF incomplete : -0.921686E-06 0.528522E-07 0.145954E-05 + Pulay + GGA : -0.657142E-03 0.331331E-03 -0.533599E+00 + Van der Waals : -0.185888E-04 0.121988E-04 -0.409016E-03 + ---------------------------------------------------------------- + Total forces( 76) : 0.103455E-03 -0.486459E-04 -0.696917E-03 + atom # 77 + Hellmann-Feynman : -0.400499E-02 -0.358486E-01 0.497996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100770E-04 -0.210234E-05 0.207662E-03 + Hartree pot. SCF incomplete : -0.956540E-07 0.167815E-06 0.639992E-05 + Pulay + GGA : 0.406959E-02 0.357282E-01 -0.498120E+00 + Van der Waals : -0.919308E-05 0.472769E-04 -0.209280E-03 + ---------------------------------------------------------------- + Total forces( 77) : 0.452333E-04 -0.750718E-04 -0.119480E-03 + atom # 78 + Hellmann-Feynman : -0.382925E-01 0.221668E-01 -0.505312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.718046E-05 0.437388E-05 -0.139653E-03 + Hartree pot. SCF incomplete : 0.166978E-05 0.372344E-05 -0.119140E-06 + Pulay + GGA : 0.384625E-01 -0.222629E-01 0.504734E+00 + Van der Waals : -0.111705E-04 0.780389E-05 0.461242E-03 + ---------------------------------------------------------------- + Total forces( 78) : 0.153356E-03 -0.801805E-04 -0.256300E-03 + atom # 79 + Hellmann-Feynman : 0.173849E+00 -0.100472E+00 0.662958E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.873219E-05 0.848249E-05 0.352352E-03 + Hartree pot. SCF incomplete : 0.307134E-05 -0.661208E-06 0.280446E-05 + Pulay + GGA : -0.173821E+00 0.100417E+00 -0.664206E+00 + Van der Waals : -0.173506E-03 0.142957E-03 0.261154E-03 + ---------------------------------------------------------------- + Total forces( 79) : -0.151140E-03 0.962295E-04 -0.631958E-03 + atom # 80 + Hellmann-Feynman : -0.178750E-01 0.552150E-01 -0.513235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922265E-05 0.220995E-04 -0.243007E-03 + Hartree pot. SCF incomplete : -0.424947E-06 -0.388570E-06 0.108312E-05 + Pulay + GGA : 0.179667E-01 -0.552835E-01 0.512575E+00 + Van der Waals : 0.516665E-05 0.680616E-05 0.269417E-03 + ---------------------------------------------------------------- + Total forces( 80) : 0.105738E-03 -0.399356E-04 -0.632336E-03 + atom # 81 + Hellmann-Feynman : -0.525224E-01 0.304192E-01 0.927588E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.168494E-04 0.100246E-04 -0.163160E-03 + Hartree pot. SCF incomplete : -0.411562E-06 -0.344372E-06 -0.200864E-05 + Pulay + GGA : 0.525811E-01 -0.304621E-01 -0.933692E-01 + Van der Waals : 0.236886E-04 0.946923E-05 0.215115E-03 + ---------------------------------------------------------------- + Total forces( 81) : 0.651340E-04 -0.237523E-04 -0.560440E-03 + atom # 82 + Hellmann-Feynman : -0.456240E+01 0.263455E+01 -0.524062E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.106653E-01 -0.612874E-02 0.168006E-01 + Hartree pot. SCF incomplete : -0.837039E-06 0.475169E-06 0.197382E-05 + Pulay + GGA : 0.454990E+01 -0.262736E+01 0.531356E+01 + Van der Waals : -0.253104E-03 0.155609E-03 -0.861689E-01 + ---------------------------------------------------------------- + Total forces( 82) : -0.208996E-02 0.121823E-02 0.356854E-02 + atom # 83 + Hellmann-Feynman : 0.202566E+00 -0.203774E+00 0.253020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195416E-03 0.233919E-04 0.205590E-02 + Hartree pot. SCF incomplete : -0.488101E-06 0.146968E-05 0.122154E-05 + Pulay + GGA : -0.202740E+00 0.203530E+00 -0.258141E+00 + Van der Waals : -0.277268E-03 0.500070E-03 0.286240E-02 + ---------------------------------------------------------------- + Total forces( 83) : -0.256012E-03 0.281123E-03 -0.201768E-03 + atom # 84 + Hellmann-Feynman : -0.789772E+00 0.455749E+00 -0.120338E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.177480E-03 -0.785403E-04 -0.465975E-02 + Hartree pot. SCF incomplete : -0.883186E-06 0.195965E-07 -0.194649E-05 + Pulay + GGA : 0.790424E+00 -0.456157E+00 0.126227E+01 + Van der Waals : -0.132338E-02 0.790164E-03 -0.538102E-01 + ---------------------------------------------------------------- + Total forces( 84) : -0.495171E-03 0.304352E-03 0.414756E-03 + atom # 85 + Hellmann-Feynman : 0.147305E+00 0.851353E-01 0.194702E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312799E-03 -0.199337E-03 0.487082E-02 + Hartree pot. SCF incomplete : -0.635663E-06 -0.332201E-06 0.398089E-05 + Pulay + GGA : -0.140910E+00 -0.814428E-01 -0.195842E+01 + Van der Waals : 0.286677E-04 -0.295119E-04 0.584988E-01 + ---------------------------------------------------------------- + Total forces( 85) : 0.611025E-02 0.346330E-02 0.519772E-01 + atom # 86 + Hellmann-Feynman : 0.150295E+00 -0.210167E-01 0.144424E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.708827E-03 -0.209649E-03 -0.123442E-02 + Hartree pot. SCF incomplete : 0.104177E-05 0.243020E-06 -0.989825E-05 + Pulay + GGA : -0.143380E+00 0.205616E-01 -0.145044E+02 + Van der Waals : 0.298601E-04 0.310769E-04 0.885243E-01 + ---------------------------------------------------------------- + Total forces( 86) : 0.623712E-02 -0.633497E-03 0.253550E-01 + atom # 87 + Hellmann-Feynman : -0.104297E-02 -0.534927E-03 -0.839890E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278015E-04 0.167627E-04 -0.107102E-03 + Hartree pot. SCF incomplete : -0.937412E-05 -0.535369E-05 0.697111E-06 + Pulay + GGA : 0.113220E-02 0.589036E-03 0.838819E-01 + Van der Waals : -0.340694E-04 -0.200054E-04 0.229593E-03 + ---------------------------------------------------------------- + Total forces( 87) : 0.735852E-04 0.455124E-04 0.160440E-04 + atom # 88 + Hellmann-Feynman : 0.762822E-01 0.311523E-01 -0.183579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.192696E-04 -0.680394E-05 -0.154976E-02 + Hartree pot. SCF incomplete : 0.193679E-05 -0.949899E-06 0.645844E-05 + Pulay + GGA : -0.728249E-01 -0.304216E-01 0.151854E+00 + Van der Waals : 0.437265E-05 -0.295478E-05 -0.325707E-02 + ---------------------------------------------------------------- + Total forces( 88) : 0.348285E-02 0.719995E-03 -0.365256E-01 + atom # 89 + Hellmann-Feynman : 0.538228E-01 -0.117276E-01 -0.646524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.262079E-04 0.130058E-04 -0.496912E-05 + Hartree pot. SCF incomplete : 0.572693E-05 0.355795E-05 0.125903E-04 + Pulay + GGA : -0.521929E-01 0.109529E-01 0.605222E+00 + Van der Waals : -0.627071E-05 -0.580312E-05 -0.501777E-03 + ---------------------------------------------------------------- + Total forces( 89) : 0.165555E-02 -0.763974E-03 -0.417963E-01 + atom # 90 + Hellmann-Feynman : -0.750201E-01 -0.433575E-01 0.515543E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.960915E-05 0.544445E-05 0.125428E-03 + Hartree pot. SCF incomplete : 0.469778E-05 0.268589E-05 -0.276275E-05 + Pulay + GGA : 0.750726E-01 0.433950E-01 -0.515525E+00 + Van der Waals : 0.233782E-04 0.184418E-04 -0.462247E-03 + ---------------------------------------------------------------- + Total forces( 90) : 0.901255E-04 0.639957E-04 -0.321072E-03 + atom # 91 + Hellmann-Feynman : 0.289758E-01 0.213745E-01 0.498042E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.258088E-05 0.105473E-04 0.207437E-03 + Hartree pot. SCF incomplete : -0.395309E-05 0.256747E-05 0.378790E-05 + Pulay + GGA : -0.288309E-01 -0.213655E-01 -0.498163E+00 + Van der Waals : -0.453614E-04 -0.135140E-04 -0.208250E-03 + ---------------------------------------------------------------- + Total forces( 91) : 0.930264E-04 0.867133E-05 -0.117847E-03 + atom # 92 + Hellmann-Feynman : -0.161845E-01 -0.635706E-01 -0.486527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.799672E-05 0.115830E-04 -0.122644E-03 + Hartree pot. SCF incomplete : -0.645351E-05 -0.618369E-05 0.658575E-05 + Pulay + GGA : 0.163543E-01 0.635597E-01 0.486217E+00 + Van der Waals : -0.168715E-04 0.331992E-04 0.406242E-03 + ---------------------------------------------------------------- + Total forces( 92) : 0.138495E-03 0.276182E-04 -0.204797E-04 + atom # 93 + Hellmann-Feynman : 0.526966E-01 0.302239E-01 0.801026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.848584E-05 -0.654947E-05 0.262119E-03 + Hartree pot. SCF incomplete : 0.254970E-06 0.127166E-06 0.191534E-05 + Pulay + GGA : -0.525422E-01 -0.301158E-01 -0.802241E+00 + Van der Waals : -0.281539E-03 -0.165832E-03 0.409356E-03 + ---------------------------------------------------------------- + Total forces( 93) : -0.135381E-03 -0.641631E-04 -0.542282E-03 + atom # 94 + Hellmann-Feynman : -0.568341E-01 -0.121533E-01 -0.513179E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136123E-04 -0.193245E-04 -0.243975E-03 + Hartree pot. SCF incomplete : 0.171727E-06 0.304967E-07 -0.827570E-06 + Pulay + GGA : 0.569429E-01 0.121191E-01 0.512511E+00 + Van der Waals : 0.366036E-05 0.113492E-06 0.280243E-03 + ---------------------------------------------------------------- + Total forces( 94) : 0.990029E-04 -0.533679E-04 -0.632289E-03 + atom # 95 + Hellmann-Feynman : -0.441237E-02 -0.274723E-01 0.182415E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.124092E-04 -0.115508E-05 -0.173522E-03 + Hartree pot. SCF incomplete : 0.114476E-09 0.375097E-06 -0.160612E-05 + Pulay + GGA : 0.450683E-02 0.274994E-01 -0.182704E+00 + Van der Waals : -0.117847E-03 -0.878088E-04 0.186640E-03 + ---------------------------------------------------------------- + Total forces( 95) : -0.109822E-04 -0.614729E-04 -0.277926E-03 + atom # 96 + Hellmann-Feynman : -0.991109E+00 -0.571326E+00 -0.137092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.510639E-02 -0.289948E-02 0.586585E-02 + Hartree pot. SCF incomplete : -0.542817E-06 -0.288904E-06 -0.226207E-05 + Pulay + GGA : 0.100634E+01 0.580022E+00 0.137816E+02 + Van der Waals : -0.983378E-02 -0.561387E-02 -0.793666E-01 + ---------------------------------------------------------------- + Total forces( 96) : 0.292598E-03 0.182379E-03 -0.103047E-02 + atom # 97 + Hellmann-Feynman : 0.277636E+00 -0.736094E-01 0.253262E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.822168E-04 -0.179235E-03 0.205101E-02 + Hartree pot. SCF incomplete : -0.146513E-05 0.525755E-07 0.889124E-06 + Pulay + GGA : -0.277507E+00 0.738465E-01 -0.258368E+00 + Van der Waals : -0.569832E-03 0.404685E-04 0.285404E-02 + ---------------------------------------------------------------- + Total forces( 97) : -0.360425E-03 0.983699E-04 -0.199895E-03 + atom # 98 + Hellmann-Feynman : -0.246927E+00 -0.270696E-01 -0.198294E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.575073E-03 -0.181944E-02 -0.845529E-02 + Hartree pot. SCF incomplete : -0.186342E-06 -0.143061E-05 -0.176298E-05 + Pulay + GGA : 0.248091E+00 0.293710E-01 0.204772E+01 + Van der Waals : -0.405890E-03 -0.437644E-03 -0.572924E-01 + ---------------------------------------------------------------- + Total forces( 98) : 0.182528E-03 0.429173E-04 -0.973977E-03 + atom # 99 + Hellmann-Feynman : 0.100721E+00 0.113264E+00 0.197621E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.189850E-03 -0.234260E-03 0.489662E-02 + Hartree pot. SCF incomplete : -0.221767E-06 0.126859E-07 0.613516E-05 + Pulay + GGA : -0.965997E-01 -0.108197E+00 -0.198549E+01 + Van der Waals : 0.408707E-04 -0.367388E-04 0.585353E-01 + ---------------------------------------------------------------- + Total forces( 99) : 0.397232E-02 0.479684E-02 0.541617E-01 + atom # 100 + Hellmann-Feynman : 0.570209E-01 0.140685E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.500410E-03 -0.569656E-03 -0.123432E-02 + Hartree pot. SCF incomplete : 0.721400E-06 0.841773E-06 -0.100054E-04 + Pulay + GGA : -0.539527E-01 -0.134470E+00 -0.145040E+02 + Van der Waals : 0.405948E-05 0.740373E-04 0.885236E-01 + ---------------------------------------------------------------- + Total forces( 100) : 0.257262E-02 0.572054E-02 0.253406E-01 + atom # 101 + Hellmann-Feynman : 0.716428E-01 -0.194426E-01 -0.107326E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117650E-04 0.213972E-04 -0.985086E-04 + Hartree pot. SCF incomplete : -0.350052E-05 -0.337639E-05 0.163156E-05 + Pulay + GGA : -0.715673E-01 0.194784E-01 0.107195E+00 + Van der Waals : -0.272877E-04 0.251578E-05 0.224915E-03 + ---------------------------------------------------------------- + Total forces( 101) : 0.329473E-04 0.563043E-04 -0.364932E-05 + atom # 102 + Hellmann-Feynman : 0.651745E-01 0.503901E-01 -0.183561E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.362047E-05 0.202602E-04 -0.154977E-02 + Hartree pot. SCF incomplete : 0.992634E-07 0.209574E-05 0.644566E-05 + Pulay + GGA : -0.627754E-01 -0.478253E-01 0.151838E+00 + Van der Waals : 0.226538E-06 0.465283E-05 -0.325721E-02 + ---------------------------------------------------------------- + Total forces( 102) : 0.240303E-02 0.259185E-02 -0.365237E-01 + atom # 103 + Hellmann-Feynman : 0.167836E-01 0.524942E-01 -0.646553E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.232094E-04 0.181425E-04 -0.502825E-05 + Hartree pot. SCF incomplete : 0.595558E-05 0.317558E-05 0.126141E-04 + Pulay + GGA : -0.166305E-01 -0.507118E-01 0.605246E+00 + Van der Waals : -0.826533E-05 -0.201386E-05 -0.502109E-03 + ---------------------------------------------------------------- + Total forces( 103) : 0.174013E-03 0.180170E-02 -0.418013E-01 + atom # 104 + Hellmann-Feynman : 0.612321E-01 -0.622402E-01 0.496868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.532818E-05 0.691524E-06 0.114179E-03 + Hartree pot. SCF incomplete : 0.274274E-05 0.835568E-06 -0.141712E-05 + Pulay + GGA : -0.611454E-01 0.624262E-01 -0.496825E+00 + Van der Waals : -0.557654E-04 0.443769E-04 -0.419712E-03 + ---------------------------------------------------------------- + Total forces( 104) : 0.283404E-04 0.231966E-03 -0.263981E-03 + atom # 105 + Hellmann-Feynman : 0.330928E-01 0.144262E-01 0.498033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.748375E-05 -0.729453E-05 0.207282E-03 + Hartree pot. SCF incomplete : 0.243789E-06 -0.465199E-05 0.376229E-05 + Pulay + GGA : -0.330178E-01 -0.143000E-01 -0.498156E+00 + Van der Waals : -0.340141E-04 -0.289703E-04 -0.206898E-03 + ---------------------------------------------------------------- + Total forces( 105) : 0.486944E-04 0.852806E-04 -0.118904E-03 + atom # 106 + Hellmann-Feynman : -0.632081E-01 0.176635E-01 -0.486324E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.594524E-05 -0.132403E-04 -0.122736E-03 + Hartree pot. SCF incomplete : -0.875494E-05 -0.300232E-05 0.664894E-05 + Pulay + GGA : 0.632775E-01 -0.175048E-01 0.486014E+00 + Van der Waals : 0.185750E-04 -0.235596E-04 0.407607E-03 + ---------------------------------------------------------------- + Total forces( 106) : 0.851677E-04 0.118928E-03 -0.181789E-04 + atom # 107 + Hellmann-Feynman : -0.916486E-01 0.267787E-01 0.781175E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.875501E-05 -0.250178E-04 0.349998E-03 + Hartree pot. SCF incomplete : 0.905494E-06 -0.373953E-06 0.245123E-05 + Pulay + GGA : 0.916269E-01 -0.266878E-01 -0.782297E+00 + Van der Waals : -0.564721E-04 -0.212570E-03 0.523020E-03 + ---------------------------------------------------------------- + Total forces( 107) : -0.860107E-04 -0.146998E-03 -0.246001E-03 + atom # 108 + Hellmann-Feynman : -0.388271E-01 -0.431463E-01 -0.513136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.229453E-04 -0.313643E-05 -0.244036E-03 + Hartree pot. SCF incomplete : 0.143927E-06 0.881451E-07 -0.801740E-06 + Pulay + GGA : 0.388422E-01 0.432726E-01 0.512472E+00 + Van der Waals : 0.237586E-05 0.762960E-05 0.274267E-03 + ---------------------------------------------------------------- + Total forces( 108) : -0.533463E-05 0.130869E-03 -0.633934E-03 + atom # 109 + Hellmann-Feynman : -0.260868E-01 0.987618E-02 0.182489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.751361E-05 0.898878E-05 -0.172832E-03 + Hartree pot. SCF incomplete : 0.328643E-06 -0.166454E-06 -0.162150E-05 + Pulay + GGA : 0.261354E-01 -0.978674E-02 -0.182774E+00 + Van der Waals : -0.127589E-03 -0.593539E-04 0.180925E-03 + ---------------------------------------------------------------- + Total forces( 109) : -0.711257E-04 0.389082E-04 -0.279175E-03 + atom # 110 + Hellmann-Feynman : -0.185559E+00 -0.367020E+00 -0.145611E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190774E-02 -0.738262E-03 0.449834E-02 + Hartree pot. SCF incomplete : 0.137852E-06 0.230119E-05 -0.484963E-05 + Pulay + GGA : 0.190208E+00 0.374408E+00 0.146393E+02 + Van der Waals : -0.268602E-02 -0.682701E-02 -0.829095E-01 + ---------------------------------------------------------------- + Total forces( 110) : 0.554063E-04 -0.175050E-03 -0.215040E-03 + atom # 111 + Hellmann-Feynman : 0.754034E-01 0.276822E+00 0.253197E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113488E-03 0.161590E-03 0.206146E-02 + Hartree pot. SCF incomplete : -0.677013E-06 -0.130387E-05 0.922352E-06 + Pulay + GGA : -0.751186E-01 -0.276821E+00 -0.258326E+00 + Van der Waals : -0.273883E-03 -0.507898E-03 0.286150E-02 + ---------------------------------------------------------------- + Total forces( 111) : -0.103250E-03 -0.346870E-03 -0.205402E-03 + atom # 112 + Hellmann-Feynman : -0.146693E+00 -0.200614E+00 -0.198336E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.187562E-02 0.422348E-03 -0.846224E-02 + Hartree pot. SCF incomplete : -0.132874E-05 0.579182E-06 -0.175183E-05 + Pulay + GGA : 0.149316E+00 0.200417E+00 0.204815E+01 + Van der Waals : -0.625361E-03 -0.716509E-04 -0.573013E-01 + ---------------------------------------------------------------- + Total forces( 112) : 0.120720E-03 0.154177E-03 -0.970058E-03 + atom # 113 + Hellmann-Feynman : -0.496197E-05 0.182998E+00 0.187018E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.318486E-07 -0.305048E-03 0.539595E-02 + Hartree pot. SCF incomplete : 0.937831E-07 0.100218E-05 0.487167E-05 + Pulay + GGA : 0.393556E-05 -0.176709E+00 -0.188021E+01 + Van der Waals : 0.387403E-04 -0.446368E-04 0.586014E-01 + ---------------------------------------------------------------- + Total forces( 113) : 0.377758E-04 0.594028E-02 0.539758E-01 + atom # 114 + Hellmann-Feynman : 0.251393E-01 0.132789E+00 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415901E-04 -0.766247E-03 -0.201451E-02 + Hartree pot. SCF incomplete : 0.200456E-05 0.468774E-06 -0.101788E-04 + Pulay + GGA : -0.233317E-01 -0.127606E+00 -0.144283E+02 + Van der Waals : -0.330744E-04 0.905254E-04 0.884806E-01 + ---------------------------------------------------------------- + Total forces( 114) : 0.173494E-02 0.450720E-02 0.205338E-01 + atom # 115 + Hellmann-Feynman : -0.136146E-04 0.180082E-01 -0.154577E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.184873E-07 -0.155296E-04 -0.863550E-04 + Hartree pot. SCF incomplete : 0.443808E-05 -0.105234E-05 0.480007E-05 + Pulay + GGA : 0.811170E-05 -0.179196E-01 0.154310E+00 + Van der Waals : 0.610014E-07 -0.472576E-04 0.281423E-03 + ---------------------------------------------------------------- + Total forces( 115) : -0.985357E-06 0.246981E-04 -0.673705E-04 + atom # 116 + Hellmann-Feynman : -0.322088E-04 0.143722E+00 -0.205758E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.489913E-08 0.124767E-06 -0.155027E-02 + Hartree pot. SCF incomplete : -0.798450E-07 0.675662E-06 0.742851E-05 + Pulay + GGA : 0.309855E-04 -0.139354E+00 0.174177E+00 + Van der Waals : -0.206070E-06 0.997466E-05 -0.326166E-02 + ---------------------------------------------------------------- + Total forces( 116) : -0.150434E-05 0.437869E-02 -0.363849E-01 + atom # 117 + Hellmann-Feynman : 0.399250E-02 0.640417E-01 -0.667421E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144018E-05 -0.697024E-06 0.204265E-05 + Hartree pot. SCF incomplete : 0.232285E-05 -0.627160E-07 0.538855E-05 + Pulay + GGA : -0.526454E-02 -0.627407E-01 0.625391E+00 + Van der Waals : 0.545161E-05 -0.755915E-05 -0.486827E-03 + ---------------------------------------------------------------- + Total forces( 117) : -0.126282E-02 0.129277E-02 -0.425093E-01 + atom # 118 + Hellmann-Feynman : -0.111293E-04 0.737931E-01 0.567165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395901E-07 -0.114658E-04 0.101199E-03 + Hartree pot. SCF incomplete : 0.380445E-06 0.766210E-06 0.127609E-05 + Pulay + GGA : 0.835290E-05 -0.735954E-01 -0.567032E+00 + Van der Waals : 0.126129E-07 0.147863E-04 -0.500978E-03 + ---------------------------------------------------------------- + Total forces( 118) : -0.234374E-05 0.201791E-03 -0.265572E-03 + atom # 119 + Hellmann-Feynman : -0.344358E-04 -0.117543E-02 0.453093E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114308E-07 -0.282946E-05 0.202689E-03 + Hartree pot. SCF incomplete : 0.110166E-04 -0.692734E-07 0.666973E-05 + Pulay + GGA : 0.209121E-04 0.132684E-02 -0.453151E+00 + Van der Waals : -0.157131E-06 -0.381193E-04 -0.265197E-03 + ---------------------------------------------------------------- + Total forces( 119) : -0.267562E-05 0.110397E-03 -0.112923E-03 + atom # 120 + Hellmann-Feynman : 0.503308E-01 0.326235E-01 -0.454163E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357731E-05 -0.410457E-05 -0.120763E-03 + Hartree pot. SCF incomplete : -0.657399E-05 0.352056E-05 0.340895E-05 + Pulay + GGA : -0.502429E-01 -0.324452E-01 0.453777E+00 + Van der Waals : -0.458969E-04 -0.242087E-04 0.374221E-03 + ---------------------------------------------------------------- + Total forces( 120) : 0.390186E-04 0.153422E-03 -0.129103E-03 + atom # 121 + Hellmann-Feynman : 0.462029E-05 -0.115290E+00 0.699547E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.308967E-07 -0.503052E-04 0.324594E-03 + Hartree pot. SCF incomplete : 0.679341E-06 0.127251E-05 0.667148E-06 + Pulay + GGA : -0.407434E-05 0.115111E+00 -0.700058E+00 + Van der Waals : -0.141572E-06 0.122829E-03 0.309996E-03 + ---------------------------------------------------------------- + Total forces( 121) : 0.105282E-05 -0.104516E-03 0.124186E-03 + atom # 122 + Hellmann-Feynman : -0.102987E-04 0.169751E-01 -0.501723E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.438347E-07 -0.163290E-04 -0.247582E-03 + Hartree pot. SCF incomplete : 0.754443E-08 -0.521856E-06 -0.273948E-06 + Pulay + GGA : 0.825531E-05 -0.166996E-01 0.501436E+00 + Van der Waals : 0.252103E-06 -0.141140E-04 0.264875E-03 + ---------------------------------------------------------------- + Total forces( 122) : -0.173986E-05 0.244533E-03 -0.270294E-03 + atom # 123 + Hellmann-Feynman : 0.104555E+00 0.423267E-01 0.151887E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.185699E-04 0.175965E-05 -0.128055E-03 + Hartree pot. SCF incomplete : -0.282694E-06 -0.739115E-07 -0.134490E-06 + Pulay + GGA : -0.104471E+00 -0.421343E-01 -0.152021E+00 + Van der Waals : -0.161934E-03 -0.914136E-04 0.210357E-03 + ---------------------------------------------------------------- + Total forces( 123) : -0.594185E-04 0.102665E-03 -0.520359E-04 + atom # 124 + Hellmann-Feynman : -0.405115E-04 -0.366191E-01 -0.141275E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.651622E-06 0.112180E-04 0.667607E-02 + Hartree pot. SCF incomplete : -0.185693E-06 0.337014E-05 -0.812072E-05 + Pulay + GGA : 0.211355E-04 0.361167E-01 0.142091E+02 + Van der Waals : 0.196128E-04 0.380814E-03 -0.883684E-01 + ---------------------------------------------------------------- + Total forces( 124) : -0.600519E-06 -0.107007E-03 -0.347154E-04 + atom # 125 + Hellmann-Feynman : 0.201278E-04 -0.113143E+00 0.365070E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.161135E-06 -0.131705E-03 0.208474E-02 + Hartree pot. SCF incomplete : 0.164687E-06 -0.929375E-06 0.113524E-05 + Pulay + GGA : -0.180493E-04 0.112733E+00 -0.369524E+00 + Van der Waals : -0.155153E-05 0.131575E-03 0.240808E-02 + ---------------------------------------------------------------- + Total forces( 125) : 0.530501E-06 -0.411172E-03 0.394066E-04 + atom # 126 + Hellmann-Feynman : -0.275291E-01 -0.972680E-01 -0.211083E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.943714E-03 0.858041E-03 -0.696968E-02 + Hartree pot. SCF incomplete : 0.693143E-06 0.712194E-06 -0.144205E-05 + Pulay + GGA : 0.285925E-01 0.961419E-01 0.217570E+01 + Van der Waals : -0.157591E-03 0.125935E-03 -0.580147E-01 + ---------------------------------------------------------------- + Total forces( 126) : -0.371606E-04 -0.141411E-03 -0.114043E-03 + atom # 127 + Hellmann-Feynman : 0.243826E-01 0.142637E-01 0.192463E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119817E-04 -0.121097E-04 0.554477E-02 + Hartree pot. SCF incomplete : -0.137250E-05 -0.753373E-06 0.742025E-05 + Pulay + GGA : -0.234781E-01 -0.137434E-01 -0.193129E+01 + Van der Waals : 0.191036E-04 -0.333738E-04 0.586461E-01 + ---------------------------------------------------------------- + Total forces( 127) : 0.934179E-03 0.474070E-03 0.575418E-01 + atom # 128 + Hellmann-Feynman : 0.212231E-04 0.244494E+00 0.141864E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.215577E-07 -0.226030E-03 -0.353737E-02 + Hartree pot. SCF incomplete : 0.434166E-06 -0.180571E-05 -0.138686E-04 + Pulay + GGA : -0.217124E-04 -0.236755E+00 -0.142563E+02 + Van der Waals : -0.408678E-04 0.508540E-04 0.884265E-01 + ---------------------------------------------------------------- + Total forces( 128) : -0.409445E-04 0.756167E-02 0.149269E-01 + atom # 129 + Hellmann-Feynman : -0.174173E+00 -0.100588E+00 -0.152296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.282948E-04 -0.155347E-04 -0.772885E-04 + Hartree pot. SCF incomplete : 0.104987E-05 0.657242E-06 0.379319E-05 + Pulay + GGA : 0.174060E+00 0.100523E+00 0.152014E+00 + Van der Waals : 0.115925E-03 0.687769E-04 0.221774E-03 + ---------------------------------------------------------------- + Total forces( 129) : -0.245757E-04 -0.111123E-04 -0.133327E-03 + atom # 130 + Hellmann-Feynman : 0.480458E-01 0.512107E-01 -0.156834E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394155E-05 0.413568E-05 -0.154500E-02 + Hartree pot. SCF incomplete : -0.643856E-06 0.396704E-06 0.710440E-05 + Pulay + GGA : -0.458233E-01 -0.500856E-01 0.129959E+00 + Van der Waals : -0.930538E-06 -0.105045E-05 -0.328375E-02 + ---------------------------------------------------------------- + Total forces( 130) : 0.221697E-02 0.112853E-02 -0.316964E-01 + atom # 131 + Hellmann-Feynman : 0.175282E-04 -0.329124E-01 -0.721550E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113725E-07 0.658852E-06 -0.138674E-04 + Hartree pot. SCF incomplete : -0.160381E-05 -0.182220E-05 0.165196E-05 + Pulay + GGA : -0.153863E-04 0.332629E-01 0.681629E+00 + Van der Waals : -0.146470E-06 -0.320759E-05 -0.464893E-03 + ---------------------------------------------------------------- + Total forces( 131) : 0.380197E-06 0.346149E-03 -0.403979E-01 + atom # 132 + Hellmann-Feynman : -0.777294E-01 -0.447964E-01 0.517132E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940515E-05 -0.482536E-05 0.121298E-03 + Hartree pot. SCF incomplete : 0.942814E-06 0.546417E-06 0.115391E-05 + Pulay + GGA : 0.776938E-01 0.447799E-01 -0.517142E+00 + Van der Waals : 0.878961E-04 0.549423E-04 -0.364589E-03 + ---------------------------------------------------------------- + Total forces( 132) : 0.438384E-04 0.341394E-04 -0.251665E-03 + atom # 133 + Hellmann-Feynman : 0.507266E-02 0.416393E-02 0.463860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.188919E-05 0.641366E-05 0.209748E-03 + Hartree pot. SCF incomplete : -0.555444E-07 0.501218E-06 0.546726E-05 + Pulay + GGA : -0.508182E-02 -0.410410E-02 -0.463989E+00 + Van der Waals : -0.247728E-04 -0.249242E-04 -0.247308E-03 + ---------------------------------------------------------------- + Total forces( 133) : -0.320991E-04 0.418178E-04 -0.161666E-03 + atom # 134 + Hellmann-Feynman : 0.476510E-05 -0.116848E+00 -0.433917E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100266E-07 0.889999E-05 -0.109557E-03 + Hartree pot. SCF incomplete : 0.359447E-06 -0.163108E-06 0.478942E-06 + Pulay + GGA : -0.469286E-05 0.116785E+00 0.433362E+00 + Van der Waals : -0.224134E-06 0.138735E-03 0.363365E-03 + ---------------------------------------------------------------- + Total forces( 134) : 0.197528E-06 0.844801E-04 -0.300616E-03 + atom # 135 + Hellmann-Feynman : -0.173378E-01 -0.100646E-01 0.657279E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157906E-04 -0.751118E-05 0.317297E-03 + Hartree pot. SCF incomplete : 0.357128E-06 0.212395E-06 0.158593E-05 + Pulay + GGA : 0.174016E-01 0.101043E-01 -0.657771E+00 + Van der Waals : 0.133907E-04 0.135361E-04 0.238019E-03 + ---------------------------------------------------------------- + Total forces( 135) : 0.617733E-04 0.458901E-04 0.652405E-04 + atom # 136 + Hellmann-Feynman : -0.779207E-01 0.593903E-01 -0.537180E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.319759E-05 0.149779E-04 -0.259802E-03 + Hartree pot. SCF incomplete : 0.246159E-06 -0.475092E-06 0.162549E-05 + Pulay + GGA : 0.778577E-01 -0.592208E-01 0.537039E+00 + Van der Waals : 0.113566E-03 -0.864075E-04 0.265430E-03 + ---------------------------------------------------------------- + Total forces( 136) : 0.540046E-04 0.975845E-04 -0.133349E-03 + atom # 137 + Hellmann-Feynman : 0.230650E-04 -0.173828E+00 0.191604E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.229599E-07 -0.167204E-04 -0.139769E-03 + Hartree pot. SCF incomplete : 0.744621E-07 -0.575484E-06 0.534504E-07 + Pulay + GGA : -0.245652E-04 0.173728E+00 -0.191448E+00 + Van der Waals : 0.107552E-06 0.140048E-03 -0.346289E-04 + ---------------------------------------------------------------- + Total forces( 137) : -0.129515E-05 0.227383E-04 -0.179857E-04 + atom # 138 + Hellmann-Feynman : -0.117342E-01 -0.693432E-02 -0.143316E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.875927E-04 0.915307E-04 0.551086E-02 + Hartree pot. SCF incomplete : -0.304753E-07 -0.152655E-07 -0.989793E-05 + Pulay + GGA : 0.116582E-01 0.688162E-02 0.144150E+02 + Van der Waals : 0.800953E-04 0.279067E-04 -0.886793E-01 + ---------------------------------------------------------------- + Total forces( 138) : 0.915961E-04 0.667236E-04 0.213687E-03 + atom # 139 + Hellmann-Feynman : 0.367321E-01 -0.935217E-01 0.244158E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500178E-04 -0.776286E-04 0.206788E-02 + Hartree pot. SCF incomplete : 0.118241E-05 -0.126392E-05 0.140910E-05 + Pulay + GGA : -0.367041E-01 0.935180E-01 -0.248953E+00 + Van der Waals : 0.314518E-04 0.818376E-04 0.280052E-02 + ---------------------------------------------------------------- + Total forces( 139) : 0.110592E-03 -0.667165E-06 0.747873E-04 + atom # 140 + Hellmann-Feynman : 0.654406E-04 -0.532012E-01 -0.186052E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.669707E-06 0.205414E-05 -0.646687E-02 + Hartree pot. SCF incomplete : -0.511115E-06 -0.105243E-05 0.424407E-06 + Pulay + GGA : -0.197060E-04 0.529862E-01 0.192523E+01 + Van der Waals : -0.449836E-04 0.208718E-03 -0.580426E-01 + ---------------------------------------------------------------- + Total forces( 140) : 0.909613E-06 -0.530397E-05 0.198755E-03 + atom # 141 + Hellmann-Feynman : 0.158343E+00 -0.912359E-01 0.187029E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.248191E-03 0.124158E-03 0.539589E-02 + Hartree pot. SCF incomplete : 0.913062E-06 -0.437709E-06 0.486067E-05 + Pulay + GGA : -0.152892E+00 0.880905E-01 -0.188031E+01 + Van der Waals : 0.196354E-04 -0.119380E-04 0.586013E-01 + ---------------------------------------------------------------- + Total forces( 141) : 0.522266E-02 -0.303361E-02 0.539817E-01 + atom # 142 + Hellmann-Feynman : 0.211327E+00 -0.121883E+00 0.141859E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160472E-03 0.513018E-04 -0.353842E-02 + Hartree pot. SCF incomplete : -0.134963E-05 0.127508E-05 -0.137511E-04 + Pulay + GGA : -0.204636E+00 0.118009E+00 -0.142559E+02 + Van der Waals : -0.155135E-04 0.879697E-05 0.884272E-01 + ---------------------------------------------------------------- + Total forces( 142) : 0.651371E-02 -0.381271E-02 0.149088E-01 + atom # 143 + Hellmann-Feynman : 0.157399E-01 -0.913645E-02 -0.154613E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.141638E-04 0.922774E-05 -0.863055E-04 + Hartree pot. SCF incomplete : 0.126211E-05 0.436354E-05 0.483051E-05 + Pulay + GGA : -0.156669E-01 0.909083E-02 0.154345E+00 + Van der Waals : -0.421719E-04 0.235559E-04 0.283077E-03 + ---------------------------------------------------------------- + Total forces( 143) : 0.179203E-04 -0.847392E-05 -0.663303E-04 + atom # 144 + Hellmann-Feynman : 0.684171E-01 0.161044E-01 -0.156868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.148316E-05 -0.517146E-05 -0.154497E-02 + Hartree pot. SCF incomplete : 0.335104E-07 -0.692549E-06 0.705532E-05 + Pulay + GGA : -0.662883E-01 -0.148002E-01 0.129992E+00 + Van der Waals : -0.200261E-05 0.347890E-07 -0.328503E-02 + ---------------------------------------------------------------- + Total forces( 144) : 0.212828E-02 0.129828E-02 -0.316990E-01 + atom # 145 + Hellmann-Feynman : -0.286864E-01 0.166037E-01 -0.721612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.477473E-06 0.166729E-05 -0.137098E-04 + Hartree pot. SCF incomplete : -0.233647E-05 -0.508217E-06 0.167102E-05 + Pulay + GGA : 0.289955E-01 -0.167901E-01 0.681692E+00 + Van der Waals : -0.395309E-05 0.209847E-05 -0.464897E-03 + ---------------------------------------------------------------- + Total forces( 145) : 0.302325E-03 -0.183154E-03 -0.403968E-01 + atom # 146 + Hellmann-Feynman : 0.640413E-01 -0.368888E-01 0.567199E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.981301E-05 0.557546E-05 0.101369E-03 + Hartree pot. SCF incomplete : 0.791650E-06 -0.113780E-06 0.130184E-05 + Pulay + GGA : -0.638892E-01 0.368017E-01 -0.567070E+00 + Van der Waals : 0.247218E-04 -0.780269E-05 -0.497207E-03 + ---------------------------------------------------------------- + Total forces( 146) : 0.167805E-03 -0.894583E-04 -0.266034E-03 + atom # 147 + Hellmann-Feynman : 0.614680E-02 0.253379E-02 0.463914E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.627116E-05 -0.952299E-06 0.209626E-03 + Hartree pot. SCF incomplete : 0.357100E-06 -0.312752E-06 0.541257E-05 + Pulay + GGA : -0.611076E-02 -0.256340E-02 -0.464041E+00 + Van der Waals : -0.290809E-04 -0.737001E-05 -0.246793E-03 + ---------------------------------------------------------------- + Total forces( 147) : 0.135838E-04 -0.382429E-04 -0.158701E-03 + atom # 148 + Hellmann-Feynman : -0.101312E+00 0.585407E-01 -0.433974E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.764874E-05 -0.460038E-05 -0.109261E-03 + Hartree pot. SCF incomplete : 0.787281E-07 0.339674E-06 0.505000E-06 + Pulay + GGA : 0.101249E+00 -0.584976E-01 0.433414E+00 + Van der Waals : 0.121600E-03 -0.688026E-04 0.367149E-03 + ---------------------------------------------------------------- + Total forces( 148) : 0.656803E-04 -0.299358E-04 -0.301754E-03 + atom # 149 + Hellmann-Feynman : -0.998064E-01 0.576529E-01 0.699686E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.459851E-04 0.262308E-04 0.322074E-03 + Hartree pot. SCF incomplete : 0.140294E-05 -0.207358E-07 0.702304E-06 + Pulay + GGA : 0.996261E-01 -0.575501E-01 -0.700192E+00 + Van der Waals : 0.123334E-03 -0.558281E-04 0.308154E-03 + ---------------------------------------------------------------- + Total forces( 149) : -0.101533E-03 0.732037E-04 0.124760E-03 + atom # 150 + Hellmann-Feynman : 0.124319E-01 -0.969659E-01 -0.537238E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145015E-04 -0.482821E-05 -0.260593E-03 + Hartree pot. SCF incomplete : -0.318306E-06 0.472497E-06 0.160216E-05 + Pulay + GGA : -0.123370E-01 0.968384E-01 0.537097E+00 + Van der Waals : -0.383919E-05 0.144721E-03 0.265133E-03 + ---------------------------------------------------------------- + Total forces( 150) : 0.105292E-03 0.129082E-04 -0.134959E-03 + atom # 151 + Hellmann-Feynman : -0.150582E+00 0.871768E-01 0.191579E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.146786E-04 0.798914E-05 -0.140326E-03 + Hartree pot. SCF incomplete : -0.420246E-06 0.310532E-06 0.106153E-06 + Pulay + GGA : 0.150484E+00 -0.871227E-01 -0.191424E+00 + Van der Waals : 0.123840E-03 -0.595686E-04 -0.330516E-04 + ---------------------------------------------------------------- + Total forces( 151) : 0.103248E-04 0.279901E-05 -0.182414E-04 + atom # 152 + Hellmann-Feynman : -0.314689E-01 0.180631E-01 -0.141274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281040E-04 0.540244E-04 0.667340E-02 + Hartree pot. SCF incomplete : 0.282125E-05 -0.183839E-05 -0.811139E-05 + Pulay + GGA : 0.310168E-01 -0.178220E-01 0.142091E+02 + Van der Waals : 0.375740E-03 -0.217397E-03 -0.884068E-01 + ---------------------------------------------------------------- + Total forces( 152) : -0.101621E-03 0.759236E-04 -0.339986E-04 + atom # 153 + Hellmann-Feynman : -0.626091E-01 0.784973E-01 0.244223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.435602E-04 0.834679E-04 0.206726E-02 + Hartree pot. SCF incomplete : -0.516387E-06 0.165997E-05 0.139707E-05 + Pulay + GGA : 0.625945E-01 -0.784555E-01 -0.249028E+00 + Van der Waals : 0.984244E-04 -0.101301E-04 0.280775E-02 + ---------------------------------------------------------------- + Total forces( 153) : 0.397736E-04 0.116801E-03 0.714846E-04 + atom # 154 + Hellmann-Feynman : -0.458968E-01 0.262866E-01 -0.186060E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107001E-04 0.228718E-04 -0.646630E-02 + Hartree pot. SCF incomplete : -0.116178E-05 0.735634E-07 0.448099E-06 + Pulay + GGA : 0.457950E-01 -0.262215E-01 0.192530E+01 + Van der Waals : 0.103581E-03 -0.641618E-04 -0.580375E-01 + ---------------------------------------------------------------- + Total forces( 154) : -0.101530E-04 0.239369E-04 0.198423E-03 + atom # 155 + Hellmann-Feynman : 0.148324E+00 0.308993E-01 0.197604E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.281307E-03 -0.756451E-04 0.489711E-02 + Hartree pot. SCF incomplete : -0.326856E-07 -0.240220E-06 0.611126E-05 + Pulay + GGA : -0.141874E+00 -0.298639E-01 -0.198532E+01 + Van der Waals : 0.290461E-04 -0.158039E-04 0.585350E-01 + ---------------------------------------------------------------- + Total forces( 155) : 0.619732E-02 0.943686E-03 0.541581E-01 + atom # 156 + Hellmann-Feynman : 0.127520E+00 -0.447352E-01 0.143623E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.648908E-03 0.285551E-03 -0.201568E-02 + Hartree pot. SCF incomplete : 0.144255E-05 0.145247E-05 -0.100958E-04 + Pulay + GGA : -0.122130E+00 0.436975E-01 -0.144282E+02 + Van der Waals : 0.247644E-04 -0.663029E-05 0.884825E-01 + ---------------------------------------------------------------- + Total forces( 156) : 0.476675E-02 -0.757323E-03 0.205332E-01 + atom # 157 + Hellmann-Feynman : 0.189290E-01 0.718465E-01 -0.107204E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120048E-04 -0.198314E-04 -0.985285E-04 + Hartree pot. SCF incomplete : -0.463786E-05 -0.122107E-05 0.163608E-05 + Pulay + GGA : -0.188603E-01 -0.717946E-01 0.107079E+00 + Van der Waals : -0.136834E-04 -0.257991E-04 0.221174E-03 + ---------------------------------------------------------------- + Total forces( 157) : 0.624244E-04 0.499581E-05 -0.735229E-06 + atom # 158 + Hellmann-Feynman : 0.124326E+00 -0.719313E-01 -0.205809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.183237E-07 0.229156E-06 -0.155011E-02 + Hartree pot. SCF incomplete : 0.582809E-06 -0.438846E-06 0.737565E-05 + Pulay + GGA : -0.120508E+00 0.696830E-01 0.174231E+00 + Van der Waals : 0.770637E-05 -0.506251E-05 -0.326297E-02 + ---------------------------------------------------------------- + Total forces( 158) : 0.382656E-02 -0.225360E-02 -0.363838E-01 + atom # 159 + Hellmann-Feynman : 0.575038E-01 -0.285342E-01 -0.667447E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.892011E-06 0.364108E-05 0.228372E-05 + Hartree pot. SCF incomplete : 0.107576E-05 0.208326E-05 0.541030E-05 + Pulay + GGA : -0.570031E-01 0.267709E-01 0.625419E+00 + Van der Waals : -0.530070E-05 0.958694E-05 -0.486710E-03 + ---------------------------------------------------------------- + Total forces( 159) : 0.495581E-03 -0.174796E-02 -0.425077E-01 + atom # 160 + Hellmann-Feynman : -0.233754E-01 0.843988E-01 0.496947E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.197296E-05 -0.542242E-05 0.114378E-03 + Hartree pot. SCF incomplete : 0.199048E-05 0.194036E-05 -0.136342E-05 + Pulay + GGA : 0.235734E-01 -0.843982E-01 -0.496905E+00 + Van der Waals : 0.780331E-05 -0.724460E-04 -0.420420E-03 + ---------------------------------------------------------------- + Total forces( 160) : 0.205812E-03 -0.753103E-04 -0.265183E-03 + atom # 161 + Hellmann-Feynman : -0.107563E-02 0.550242E-03 0.453118E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.251854E-05 0.180257E-05 0.202495E-03 + Hartree pot. SCF incomplete : 0.530759E-05 0.934315E-05 0.657504E-05 + Pulay + GGA : 0.119475E-02 -0.627285E-03 -0.453168E+00 + Van der Waals : -0.322170E-04 0.178976E-04 -0.270294E-03 + ---------------------------------------------------------------- + Total forces( 161) : 0.896928E-04 -0.479991E-04 -0.111325E-03 + atom # 162 + Hellmann-Feynman : 0.536144E-01 0.273258E-01 -0.454242E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160257E-05 0.482451E-05 -0.120481E-03 + Hartree pot. SCF incomplete : -0.290676E-06 -0.754112E-05 0.340452E-05 + Pulay + GGA : -0.534253E-01 -0.273216E-01 0.453853E+00 + Van der Waals : -0.410928E-04 -0.330091E-04 0.376722E-03 + ---------------------------------------------------------------- + Total forces( 162) : 0.146151E-03 -0.315484E-04 -0.129927E-03 + atom # 163 + Hellmann-Feynman : -0.225028E-01 -0.929301E-01 0.781363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.292791E-04 0.573411E-05 0.345604E-03 + Hartree pot. SCF incomplete : 0.117794E-06 0.950328E-06 0.247124E-05 + Pulay + GGA : 0.225533E-01 0.928793E-01 -0.782464E+00 + Van der Waals : -0.200950E-03 0.637001E-04 0.511135E-03 + ---------------------------------------------------------------- + Total forces( 163) : -0.179560E-03 0.195496E-04 -0.242062E-03 + atom # 164 + Hellmann-Feynman : 0.148252E-01 -0.856364E-02 -0.501716E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138932E-04 0.767570E-05 -0.247767E-03 + Hartree pot. SCF incomplete : -0.496281E-06 0.284610E-06 -0.347687E-06 + Pulay + GGA : -0.146008E-01 0.843467E-02 0.501429E+00 + Van der Waals : -0.635134E-05 0.131593E-04 0.266184E-03 + ---------------------------------------------------------------- + Total forces( 164) : 0.203702E-03 -0.107853E-03 -0.268798E-03 + atom # 165 + Hellmann-Feynman : 0.892688E-01 0.694044E-01 0.151818E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.981145E-05 0.141590E-04 -0.129987E-03 + Hartree pot. SCF incomplete : -0.193291E-06 -0.164039E-06 -0.102135E-06 + Pulay + GGA : -0.890718E-01 -0.694062E-01 -0.151960E+00 + Van der Waals : -0.155340E-03 -0.961006E-04 0.220420E-03 + ---------------------------------------------------------------- + Total forces( 165) : 0.512607E-04 -0.838976E-04 -0.519994E-04 + atom # 166 + Hellmann-Feynman : -0.410393E+00 0.228230E-01 -0.145598E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.157716E-02 -0.125106E-02 0.448608E-02 + Hartree pot. SCF incomplete : 0.209887E-05 -0.104716E-05 -0.488816E-05 + Pulay + GGA : 0.418913E+00 -0.224143E-01 0.146382E+02 + Van der Waals : -0.707823E-02 0.998607E-03 -0.830528E-01 + ---------------------------------------------------------------- + Total forces( 166) : -0.134083E-03 0.155198E-03 -0.209419E-03 + atom # 167 + Hellmann-Feynman : -0.979478E-01 0.564830E-01 0.365193E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113397E-03 0.651570E-04 0.207960E-02 + Hartree pot. SCF incomplete : -0.711958E-06 0.620343E-06 0.109028E-05 + Pulay + GGA : 0.975368E-01 -0.562545E-01 -0.369646E+00 + Van der Waals : 0.151653E-03 -0.648934E-04 0.241543E-02 + ---------------------------------------------------------------- + Total forces( 167) : -0.373513E-03 0.229431E-03 0.430145E-04 + atom # 168 + Hellmann-Feynman : -0.977826E-01 0.245762E-01 -0.211071E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258626E-03 -0.121693E-02 -0.696543E-02 + Hartree pot. SCF incomplete : 0.969947E-06 0.254071E-06 -0.143317E-05 + Pulay + GGA : 0.973719E-01 -0.231515E-01 0.217554E+01 + Van der Waals : -0.118958E-05 -0.145021E-03 -0.579870E-01 + ---------------------------------------------------------------- + Total forces( 168) : -0.152329E-03 0.629919E-04 -0.117923E-03 + atom # 169 + Hellmann-Feynman : 0.821715E-01 -0.163170E-01 0.190603E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.298096E-03 -0.258885E-03 0.524448E-02 + Hartree pot. SCF incomplete : 0.200227E-05 -0.385788E-06 0.481348E-05 + Pulay + GGA : -0.783356E-01 0.166130E-01 -0.191614E+01 + Van der Waals : 0.308591E-04 -0.114699E-04 0.585829E-01 + ---------------------------------------------------------------- + Total forces( 169) : 0.357067E-02 0.252833E-04 0.537229E-01 + atom # 170 + Hellmann-Feynman : 0.164460E+00 0.454230E-02 0.142094E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.358091E-03 -0.821942E-04 -0.277758E-02 + Hartree pot. SCF incomplete : -0.168742E-05 0.382160E-06 -0.121831E-04 + Pulay + GGA : -0.158968E+00 -0.378576E-02 -0.142808E+02 + Van der Waals : -0.528621E-05 0.166371E-04 0.884608E-01 + ---------------------------------------------------------------- + Total forces( 170) : 0.512699E-02 0.691367E-03 0.142675E-01 + atom # 171 + Hellmann-Feynman : 0.257188E-02 -0.618896E-01 -0.198359E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.107091E-05 0.152248E-04 -0.100586E-03 + Hartree pot. SCF incomplete : -0.883320E-06 -0.535551E-05 -0.441448E-05 + Pulay + GGA : -0.248881E-02 0.619398E-01 0.198261E+00 + Van der Waals : -0.129503E-04 -0.184792E-05 0.306650E-03 + ---------------------------------------------------------------- + Total forces( 171) : 0.681646E-04 0.581711E-04 0.102848E-03 + atom # 172 + Hellmann-Feynman : 0.561105E-01 -0.282665E-02 -0.206669E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.246877E-04 0.167052E-04 -0.153360E-02 + Hartree pot. SCF incomplete : 0.996538E-06 0.616325E-06 0.629187E-05 + Pulay + GGA : -0.543616E-01 0.326258E-02 0.176314E+00 + Van der Waals : 0.719732E-05 -0.317006E-05 -0.326921E-02 + ---------------------------------------------------------------- + Total forces( 172) : 0.178178E-02 0.450080E-03 -0.351510E-01 + atom # 173 + Hellmann-Feynman : 0.108427E-02 -0.313405E-01 -0.635525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.258817E-05 0.134771E-05 -0.332353E-05 + Hartree pot. SCF incomplete : -0.102581E-05 0.147022E-05 -0.221439E-05 + Pulay + GGA : -0.123154E-02 0.300622E-01 0.596744E+00 + Van der Waals : -0.395081E-05 -0.195442E-04 -0.507903E-03 + ---------------------------------------------------------------- + Total forces( 173) : -0.149665E-03 -0.129499E-02 -0.392937E-01 + atom # 174 + Hellmann-Feynman : 0.733710E-02 -0.476736E-01 0.436189E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.635841E-05 0.663182E-05 0.119903E-03 + Hartree pot. SCF incomplete : 0.220052E-06 0.476029E-05 0.422597E-05 + Pulay + GGA : -0.719467E-02 0.476851E-01 -0.435664E+00 + Van der Waals : -0.586660E-04 -0.692778E-05 -0.375455E-03 + ---------------------------------------------------------------- + Total forces( 174) : 0.776225E-04 0.158883E-04 0.273423E-03 + atom # 175 + Hellmann-Feynman : -0.116154E-01 -0.980370E-02 0.453100E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119702E-04 0.113012E-04 0.174102E-03 + Hartree pot. SCF incomplete : -0.906392E-06 0.786916E-06 0.570276E-05 + Pulay + GGA : 0.117425E-01 0.988224E-02 -0.453079E+00 + Van der Waals : -0.450003E-05 -0.452783E-04 -0.157271E-03 + ---------------------------------------------------------------- + Total forces( 175) : 0.109689E-03 0.453545E-04 0.437397E-04 + atom # 176 + Hellmann-Feynman : -0.541384E-01 -0.292693E-01 -0.418388E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126295E-05 -0.224304E-05 -0.123292E-03 + Hartree pot. SCF incomplete : -0.380903E-06 0.177070E-05 0.233105E-05 + Pulay + GGA : 0.541808E-01 0.293319E-01 0.418394E+00 + Van der Waals : 0.178543E-04 0.294475E-05 0.387020E-03 + ---------------------------------------------------------------- + Total forces( 176) : 0.585558E-04 0.650887E-04 0.272607E-03 + atom # 177 + Hellmann-Feynman : -0.748548E-01 -0.100043E-01 0.755774E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.237081E-04 -0.117259E-04 0.229327E-03 + Hartree pot. SCF incomplete : 0.127634E-05 -0.107843E-06 0.141665E-05 + Pulay + GGA : 0.749697E-01 0.100208E-01 -0.756403E+00 + Van der Waals : -0.697239E-04 -0.695444E-04 0.276988E-03 + ---------------------------------------------------------------- + Total forces( 177) : 0.701627E-04 -0.648115E-04 -0.120522E-03 + atom # 178 + Hellmann-Feynman : 0.529974E-01 -0.206747E-01 -0.490929E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115206E-04 -0.126847E-05 -0.230111E-03 + Hartree pot. SCF incomplete : 0.807119E-06 0.901612E-07 0.874332E-06 + Pulay + GGA : -0.527634E-01 0.206949E-01 0.490948E+00 + Van der Waals : -0.118455E-03 -0.916718E-04 0.250689E-03 + ---------------------------------------------------------------- + Total forces( 178) : 0.104808E-03 -0.725893E-04 0.405212E-04 + atom # 179 + Hellmann-Feynman : -0.228696E-01 -0.139633E-01 0.216176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.809256E-05 -0.195245E-04 -0.165374E-03 + Hartree pot. SCF incomplete : 0.324757E-06 0.940251E-06 -0.108310E-05 + Pulay + GGA : 0.229308E-01 0.139370E-01 -0.215749E+00 + Van der Waals : 0.601445E-05 -0.405439E-04 -0.340433E-04 + ---------------------------------------------------------------- + Total forces( 179) : 0.756105E-04 -0.853872E-04 0.226011E-03 + atom # 180 + Hellmann-Feynman : -0.113137E+00 -0.571553E-01 -0.142298E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125480E-03 -0.157174E-02 0.909488E-02 + Hartree pot. SCF incomplete : 0.257175E-05 -0.113237E-05 -0.589209E-05 + Pulay + GGA : 0.113980E+00 0.588396E-01 0.143082E+02 + Van der Waals : -0.552813E-03 -0.170525E-03 -0.878290E-01 + ---------------------------------------------------------------- + Total forces( 180) : 0.167316E-03 -0.591362E-04 -0.326183E-03 + atom # 181 + Hellmann-Feynman : -0.203939E+00 0.106549E-01 0.266424E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115168E-04 0.153476E-04 0.184192E-02 + Hartree pot. SCF incomplete : -0.106394E-05 -0.234769E-06 0.924134E-06 + Pulay + GGA : 0.203759E+00 -0.106675E-01 -0.271165E+00 + Van der Waals : 0.199271E-03 -0.134373E-03 0.246050E-02 + ---------------------------------------------------------------- + Total forces( 181) : 0.295671E-04 -0.131865E-03 -0.438303E-03 + atom # 182 + Hellmann-Feynman : 0.245324E-01 -0.118580E-01 -0.189619E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.110258E-03 -0.840118E-03 -0.661323E-02 + Hartree pot. SCF incomplete : -0.932536E-06 -0.193746E-06 -0.107650E-05 + Pulay + GGA : -0.244489E-01 0.124682E-01 0.196109E+01 + Van der Waals : 0.885733E-04 -0.943379E-04 -0.582372E-01 + ---------------------------------------------------------------- + Total forces( 182) : 0.608860E-04 -0.324435E-03 0.444036E-04 + atom # 183 + Hellmann-Feynman : 0.268442E-01 0.795272E-01 0.190607E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.357167E-03 -0.157061E-03 0.524404E-02 + Hartree pot. SCF incomplete : 0.678108E-06 0.189976E-05 0.480509E-05 + Pulay + GGA : -0.246708E-01 -0.763513E-01 -0.191618E+01 + Van der Waals : 0.457072E-04 -0.370902E-04 0.585843E-01 + ---------------------------------------------------------------- + Total forces( 183) : 0.186260E-02 0.298369E-02 0.537235E-01 + atom # 184 + Hellmann-Feynman : 0.839747E-01 0.485341E-01 0.144351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.433265E-03 -0.290480E-03 -0.232290E-02 + Hartree pot. SCF incomplete : -0.626762E-06 -0.334990E-06 -0.997420E-05 + Pulay + GGA : -0.798796E-01 -0.461682E-01 -0.144967E+02 + Van der Waals : 0.437784E-05 0.441489E-04 0.884685E-01 + ---------------------------------------------------------------- + Total forces( 184) : 0.366561E-02 0.211923E-02 0.245443E-01 + atom # 185 + Hellmann-Feynman : -0.523618E-01 0.331646E-01 -0.198507E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.118876E-04 -0.736135E-05 -0.100586E-03 + Hartree pot. SCF incomplete : -0.463099E-05 0.222045E-05 -0.348360E-05 + Pulay + GGA : 0.524462E-01 -0.331170E-01 0.198405E+00 + Van der Waals : -0.973533E-05 -0.873892E-05 0.309746E-03 + ---------------------------------------------------------------- + Total forces( 185) : 0.819813E-04 0.337383E-04 0.102810E-03 + atom # 186 + Hellmann-Feynman : 0.126893E-01 0.720784E-02 -0.159224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.270056E-04 0.157411E-04 -0.153848E-02 + Hartree pot. SCF incomplete : 0.110576E-05 0.651450E-06 0.727121E-05 + Pulay + GGA : -0.121546E-01 -0.694526E-02 0.131884E+00 + Van der Waals : 0.614019E-05 0.325158E-05 -0.326262E-02 + ---------------------------------------------------------------- + Total forces( 186) : 0.568935E-03 0.282231E-03 -0.321334E-01 + atom # 187 + Hellmann-Feynman : -0.302725E-01 -0.175183E-01 -0.646155E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.660712E-05 -0.247450E-05 0.123814E-06 + Hartree pot. SCF incomplete : 0.700210E-06 0.386865E-06 -0.610602E-05 + Pulay + GGA : 0.294659E-01 0.170391E-01 0.603470E+00 + Van der Waals : 0.963093E-05 0.576668E-05 -0.518017E-03 + ---------------------------------------------------------------- + Total forces( 187) : -0.802868E-03 -0.475491E-03 -0.432092E-01 + atom # 188 + Hellmann-Feynman : -0.375847E-01 0.302790E-01 0.436170E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.287330E-05 -0.954709E-05 0.120254E-03 + Hartree pot. SCF incomplete : 0.424260E-05 -0.222478E-05 0.430435E-05 + Pulay + GGA : 0.376598E-01 -0.301505E-01 -0.435648E+00 + Van der Waals : -0.413961E-04 -0.429633E-04 -0.371690E-03 + ---------------------------------------------------------------- + Total forces( 188) : 0.408169E-04 0.737444E-04 0.274343E-03 + atom # 189 + Hellmann-Feynman : -0.310296E-01 -0.179777E-01 0.516363E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.122409E-04 -0.703252E-05 0.197110E-03 + Hartree pot. SCF incomplete : -0.106253E-04 -0.371135E-05 0.697325E-05 + Pulay + GGA : 0.311941E-01 0.180716E-01 -0.516200E+00 + Van der Waals : -0.423826E-04 -0.200029E-04 -0.255444E-03 + ---------------------------------------------------------------- + Total forces( 189) : 0.991859E-04 0.631426E-04 0.112299E-03 + atom # 190 + Hellmann-Feynman : 0.109568E-01 0.613934E-02 -0.394266E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.148881E-04 -0.901192E-05 -0.112479E-03 + Hartree pot. SCF incomplete : -0.270202E-05 -0.101889E-05 0.152077E-04 + Pulay + GGA : -0.108218E-01 -0.605798E-02 0.394402E+00 + Van der Waals : -0.563695E-04 -0.286908E-04 0.361923E-03 + ---------------------------------------------------------------- + Total forces( 190) : 0.610066E-04 0.426469E-04 0.400095E-03 + atom # 191 + Hellmann-Feynman : -0.460874E-01 -0.598647E-01 0.755753E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123909E-05 0.262762E-04 0.229912E-03 + Hartree pot. SCF incomplete : 0.585829E-06 0.114646E-05 0.141126E-05 + Pulay + GGA : 0.461359E-01 0.599688E-01 -0.756384E+00 + Van der Waals : -0.841199E-04 -0.190762E-04 0.278300E-03 + ---------------------------------------------------------------- + Total forces( 191) : -0.337965E-04 0.112447E-03 -0.121730E-03 + atom # 192 + Hellmann-Feynman : 0.104502E-01 0.592292E-02 -0.509228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103404E-04 0.474202E-05 -0.227908E-03 + Hartree pot. SCF incomplete : 0.742080E-06 0.467773E-06 -0.672951E-06 + Pulay + GGA : -0.103430E-01 -0.585238E-02 0.509210E+00 + Van der Waals : -0.123568E-03 -0.657798E-04 0.293902E-03 + ---------------------------------------------------------------- + Total forces( 192) : -0.530141E-05 0.996531E-05 0.474442E-04 + atom # 193 + Hellmann-Feynman : -0.341773E-01 -0.197765E-01 0.133489E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.272555E-05 -0.248612E-05 -0.200763E-03 + Hartree pot. SCF incomplete : 0.425361E-06 0.225001E-06 -0.184089E-05 + Pulay + GGA : 0.341565E-01 0.197735E-01 -0.132996E+00 + Van der Waals : 0.303211E-04 0.203893E-04 0.815205E-04 + ---------------------------------------------------------------- + Total forces( 193) : 0.714999E-05 0.151127E-04 0.372044E-03 + atom # 194 + Hellmann-Feynman : -0.106204E+00 -0.696333E-01 -0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145927E-02 0.738500E-03 0.909239E-02 + Hartree pot. SCF incomplete : 0.314133E-06 0.281116E-05 -0.581015E-05 + Pulay + GGA : 0.108082E+00 0.695919E-01 0.143078E+02 + Van der Waals : -0.400766E-03 -0.505037E-03 -0.877890E-01 + ---------------------------------------------------------------- + Total forces( 194) : 0.185006E-04 0.194890E-03 -0.326847E-03 + atom # 195 + Hellmann-Feynman : -0.154916E+00 -0.896640E-01 0.213086E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.254067E-03 0.146112E-03 0.173454E-02 + Hartree pot. SCF incomplete : -0.121395E-05 -0.713870E-06 0.677244E-06 + Pulay + GGA : 0.154769E+00 0.895833E-01 -0.218115E+00 + Van der Waals : 0.313779E-06 0.434273E-05 0.255586E-02 + ---------------------------------------------------------------- + Total forces( 195) : 0.105816E-03 0.690255E-04 -0.738156E-03 + atom # 196 + Hellmann-Feynman : -0.403605E-01 -0.237537E-01 -0.184178E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115000E-02 -0.642301E-03 -0.746810E-02 + Hartree pot. SCF incomplete : 0.116299E-05 0.686647E-06 -0.265002E-05 + Pulay + GGA : 0.412997E-01 0.242461E-01 0.190764E+01 + Van der Waals : 0.161885E-03 0.136612E-03 -0.583424E-01 + ---------------------------------------------------------------- + Total forces( 196) : -0.477843E-04 -0.125960E-04 0.454017E-04 + atom # 197 + Hellmann-Feynman : 0.202289E-02 0.169220E-01 0.191214E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.226020E-03 -0.406074E-04 0.534210E-02 + Hartree pot. SCF incomplete : -0.121048E-05 0.736650E-06 0.560075E-05 + Pulay + GGA : -0.157307E-02 -0.168485E-01 -0.192088E+01 + Van der Waals : 0.433907E-04 -0.354895E-04 0.586146E-01 + ---------------------------------------------------------------- + Total forces( 197) : 0.265982E-03 -0.188227E-05 0.552212E-01 + atom # 198 + Hellmann-Feynman : 0.861075E-01 0.140269E+00 0.142089E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.214668E-03 -0.330867E-03 -0.277756E-02 + Hartree pot. SCF incomplete : -0.546397E-06 -0.168540E-05 -0.123094E-04 + Pulay + GGA : -0.827066E-01 -0.135890E+00 -0.142804E+02 + Van der Waals : -0.258806E-04 0.508960E-04 0.884587E-01 + ---------------------------------------------------------------- + Total forces( 198) : 0.315981E-02 0.409687E-02 0.142457E-01 + atom # 199 + Hellmann-Feynman : -0.579493E-01 -0.203081E-01 -0.145514E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825025E-05 0.543009E-05 -0.798447E-04 + Hartree pot. SCF incomplete : -0.848826E-05 0.399096E-05 -0.429651E-05 + Pulay + GGA : 0.579715E-01 0.203065E-01 0.145391E+00 + Van der Waals : 0.546755E-04 0.609818E-05 0.202343E-03 + ---------------------------------------------------------------- + Total forces( 199) : 0.601222E-04 0.139117E-04 -0.491411E-05 + atom # 200 + Hellmann-Feynman : 0.255848E-01 0.501191E-01 -0.206471E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.265951E-04 0.132030E-04 -0.153374E-02 + Hartree pot. SCF incomplete : 0.107525E-05 0.515729E-06 0.637694E-05 + Pulay + GGA : -0.242988E-01 -0.488840E-01 0.176119E+00 + Van der Waals : 0.111554E-05 0.771669E-05 -0.326884E-02 + ---------------------------------------------------------------- + Total forces( 200) : 0.131481E-02 0.125661E-02 -0.351480E-01 + atom # 201 + Hellmann-Feynman : -0.265876E-01 0.166475E-01 -0.635450E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.142020E-05 0.339581E-05 -0.337253E-05 + Hartree pot. SCF incomplete : 0.797830E-06 -0.159085E-05 -0.219228E-05 + Pulay + GGA : 0.254157E-01 -0.161517E-01 0.596670E+00 + Van der Waals : -0.199874E-04 0.780990E-05 -0.507896E-03 + ---------------------------------------------------------------- + Total forces( 201) : -0.118968E-02 0.505352E-03 -0.392934E-01 + atom # 202 + Hellmann-Feynman : -0.280847E-01 0.214856E-01 0.537021E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.105198E-05 0.191587E-04 0.890021E-04 + Hartree pot. SCF incomplete : 0.511494E-05 -0.251147E-05 -0.619475E-05 + Pulay + GGA : 0.281642E-01 -0.213836E-01 -0.536628E+00 + Van der Waals : -0.630356E-04 -0.299469E-04 -0.440665E-03 + ---------------------------------------------------------------- + Total forces( 202) : 0.225990E-04 0.886665E-04 0.350122E-04 + atom # 203 + Hellmann-Feynman : -0.143186E-01 -0.509678E-02 0.453033E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337276E-05 -0.156740E-04 0.173793E-03 + Hartree pot. SCF incomplete : 0.141648E-05 -0.163836E-05 0.573272E-05 + Pulay + GGA : 0.144441E-01 0.517507E-02 -0.453017E+00 + Van der Waals : -0.419034E-04 0.203910E-04 -0.153588E-03 + ---------------------------------------------------------------- + Total forces( 203) : 0.883903E-04 0.813661E-04 0.420769E-04 + atom # 204 + Hellmann-Feynman : -0.523195E-01 -0.321454E-01 -0.418240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.247129E-05 -0.547680E-06 -0.123157E-03 + Hartree pot. SCF incomplete : 0.172206E-05 -0.129686E-05 0.204370E-05 + Pulay + GGA : 0.523936E-01 0.321668E-01 0.418247E+00 + Van der Waals : 0.608514E-05 0.115620E-04 0.385015E-03 + ---------------------------------------------------------------- + Total forces( 204) : 0.793999E-04 0.311601E-04 0.271234E-03 + atom # 205 + Hellmann-Feynman : -0.671693E-01 -0.102631E+00 0.592473E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.109561E-04 -0.186132E-06 0.255864E-03 + Hartree pot. SCF incomplete : -0.170234E-06 -0.342680E-07 0.134091E-05 + Pulay + GGA : 0.669986E-01 0.102651E+00 -0.593115E+00 + Van der Waals : 0.318129E-04 0.123482E-03 0.302464E-03 + ---------------------------------------------------------------- + Total forces( 205) : -0.149983E-03 0.143303E-03 -0.823279E-04 + atom # 206 + Hellmann-Feynman : 0.857217E-02 0.560932E-01 -0.490961E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.561239E-05 -0.109573E-04 -0.229814E-03 + Hartree pot. SCF incomplete : 0.489853E-06 0.750370E-06 0.880612E-06 + Pulay + GGA : -0.845526E-02 -0.558846E-01 0.490986E+00 + Van der Waals : -0.133621E-03 -0.580539E-04 0.243086E-03 + ---------------------------------------------------------------- + Total forces( 206) : -0.218294E-04 0.140359E-03 0.393399E-04 + atom # 207 + Hellmann-Feynman : -0.235943E-01 -0.126148E-01 0.216205E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.126768E-04 0.150212E-04 -0.164788E-03 + Hartree pot. SCF incomplete : 0.100114E-05 -0.203873E-06 -0.109721E-05 + Pulay + GGA : 0.235788E-01 0.127038E-01 -0.215778E+00 + Van der Waals : -0.209037E-04 0.222399E-04 -0.348387E-04 + ---------------------------------------------------------------- + Total forces( 207) : -0.481579E-04 0.126073E-03 0.226405E-03 + atom # 208 + Hellmann-Feynman : -0.218499E-01 -0.104449E+00 -0.141891E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.598500E-04 -0.229410E-04 0.634242E-02 + Hartree pot. SCF incomplete : -0.821782E-06 0.139729E-05 -0.850961E-05 + Pulay + GGA : 0.215137E-01 0.104197E+00 0.142713E+02 + Van der Waals : 0.802590E-04 0.354161E-03 -0.884663E-01 + ---------------------------------------------------------------- + Total forces( 208) : -0.196862E-03 0.799654E-04 0.103502E-03 + atom # 209 + Hellmann-Feynman : -0.927949E-01 -0.182034E+00 0.266228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.175869E-04 0.131043E-05 0.184036E-02 + Hartree pot. SCF incomplete : -0.702493E-06 -0.818611E-06 0.965171E-06 + Pulay + GGA : 0.926841E-01 0.181911E+00 -0.270971E+00 + Van der Waals : -0.187936E-04 0.231820E-03 0.246252E-02 + ---------------------------------------------------------------- + Total forces( 209) : -0.112755E-03 0.109934E-03 -0.439491E-03 + atom # 210 + Hellmann-Feynman : 0.214481E-02 0.268232E-01 -0.189597E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.801755E-03 0.345983E-03 -0.661980E-02 + Hartree pot. SCF incomplete : -0.664211E-06 -0.721828E-06 -0.108243E-05 + Pulay + GGA : -0.153182E-02 -0.271182E-01 0.196090E+01 + Van der Waals : -0.716197E-04 0.187284E-03 -0.582631E-01 + ---------------------------------------------------------------- + Total forces( 210) : -0.261050E-03 0.237476E-03 0.495477E-04 + atom # 211 + Hellmann-Feynman : -0.243819E-01 0.142882E-01 0.192463E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.120633E-04 -0.120817E-04 0.554482E-02 + Hartree pot. SCF incomplete : 0.217329E-05 -0.556807E-06 0.589493E-05 + Pulay + GGA : 0.234773E-01 -0.137671E-01 -0.193129E+01 + Van der Waals : 0.588530E-04 -0.330232E-04 0.586476E-01 + ---------------------------------------------------------------- + Total forces( 211) : -0.855658E-03 0.475495E-03 0.575435E-01 + atom # 212 + Hellmann-Feynman : -0.421095E-01 0.244469E-01 0.142734E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.199867E-03 -0.156239E-03 -0.302608E-02 + Hartree pot. SCF incomplete : -0.615924E-07 -0.100802E-05 -0.103156E-04 + Pulay + GGA : 0.405828E-01 -0.235660E-01 -0.143409E+02 + Van der Waals : -0.593333E-04 0.342095E-04 0.884409E-01 + ---------------------------------------------------------------- + Total forces( 212) : -0.138626E-02 0.757778E-03 0.178772E-01 + atom # 213 + Hellmann-Feynman : 0.174164E+00 -0.100622E+00 -0.152318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.283027E-04 -0.155514E-04 -0.772865E-04 + Hartree pot. SCF incomplete : 0.170110E-05 -0.214475E-05 0.571518E-05 + Pulay + GGA : -0.174055E+00 0.100561E+00 0.152034E+00 + Van der Waals : -0.116525E-03 0.679744E-04 0.220477E-03 + ---------------------------------------------------------------- + Total forces( 213) : 0.226841E-04 -0.108451E-04 -0.134603E-03 + atom # 214 + Hellmann-Feynman : -0.480571E-01 0.512363E-01 -0.156823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.394367E-05 0.413291E-05 -0.154500E-02 + Hartree pot. SCF incomplete : 0.165641E-06 0.855369E-06 0.710370E-05 + Pulay + GGA : 0.458333E-01 -0.501119E-01 0.129949E+00 + Van der Waals : 0.545404E-06 -0.103624E-05 -0.328338E-02 + ---------------------------------------------------------------- + Total forces( 214) : -0.221908E-02 0.112832E-02 -0.316960E-01 + atom # 215 + Hellmann-Feynman : -0.731074E-02 0.428639E-02 -0.757551E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.408198E-05 -0.116814E-05 0.172380E-04 + Hartree pot. SCF incomplete : 0.201440E-05 -0.281251E-05 0.423333E-05 + Pulay + GGA : 0.622850E-02 -0.366533E-02 0.713889E+00 + Van der Waals : 0.161886E-04 -0.961021E-05 -0.461522E-03 + ---------------------------------------------------------------- + Total forces( 215) : -0.105996E-02 0.607467E-03 -0.441022E-01 + atom # 216 + Hellmann-Feynman : 0.777474E-01 -0.448098E-01 0.517146E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.939778E-05 -0.486203E-05 0.121297E-03 + Hartree pot. SCF incomplete : 0.744878E-07 0.786807E-06 0.268288E-05 + Pulay + GGA : -0.777115E-01 0.447939E-01 -0.517156E+00 + Van der Waals : -0.874902E-04 0.537146E-04 -0.363327E-03 + ---------------------------------------------------------------- + Total forces( 216) : -0.420377E-04 0.337799E-04 -0.248846E-03 + atom # 217 + Hellmann-Feynman : -0.504174E-02 0.416156E-02 0.463868E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.190379E-05 0.641735E-05 0.209723E-03 + Hartree pot. SCF incomplete : -0.559422E-05 0.271873E-05 0.790972E-05 + Pulay + GGA : 0.505736E-02 -0.410517E-02 -0.463998E+00 + Van der Waals : 0.238348E-04 -0.259816E-04 -0.247155E-03 + ---------------------------------------------------------------- + Total forces( 217) : 0.319625E-04 0.395448E-04 -0.159708E-03 + atom # 218 + Hellmann-Feynman : -0.952494E-01 0.550551E-01 -0.467844E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.862000E-05 -0.473551E-05 -0.114648E-03 + Hartree pot. SCF incomplete : -0.486520E-05 0.314065E-05 0.341931E-05 + Pulay + GGA : 0.952249E-01 -0.550337E-01 0.467380E+00 + Van der Waals : 0.408413E-04 -0.269782E-04 0.489467E-03 + ---------------------------------------------------------------- + Total forces( 218) : 0.200638E-04 -0.713160E-05 -0.853783E-04 + atom # 219 + Hellmann-Feynman : 0.173073E-01 -0.100680E-01 0.657298E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157845E-04 -0.752456E-05 0.317188E-03 + Hartree pot. SCF incomplete : 0.105581E-06 -0.104425E-06 0.164136E-05 + Pulay + GGA : -0.173716E-01 0.101069E-01 -0.657790E+00 + Van der Waals : -0.140174E-04 0.136819E-04 0.237253E-03 + ---------------------------------------------------------------- + Total forces( 219) : -0.623691E-04 0.449562E-04 0.632144E-04 + atom # 220 + Hellmann-Feynman : 0.779165E-01 0.594038E-01 -0.537177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.322005E-05 0.149708E-04 -0.259819E-03 + Hartree pot. SCF incomplete : -0.374077E-07 -0.255539E-06 0.310050E-06 + Pulay + GGA : -0.778503E-01 -0.592343E-01 0.537039E+00 + Van der Waals : -0.113241E-03 -0.865452E-04 0.265338E-03 + ---------------------------------------------------------------- + Total forces( 220) : -0.503626E-04 0.976673E-04 -0.132357E-03 + atom # 221 + Hellmann-Feynman : -0.307672E-01 0.178340E-01 0.178714E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.374329E-05 0.926089E-06 -0.147691E-03 + Hartree pot. SCF incomplete : 0.458554E-06 0.405320E-06 -0.505006E-06 + Pulay + GGA : 0.306658E-01 -0.177563E-01 -0.178552E+00 + Van der Waals : -0.158212E-04 0.170036E-05 -0.111048E-03 + ---------------------------------------------------------------- + Total forces( 221) : -0.120418E-03 0.807323E-04 -0.972234E-04 + atom # 222 + Hellmann-Feynman : 0.116102E-01 -0.692964E-02 -0.143317E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.885735E-04 0.912613E-04 0.551058E-02 + Hartree pot. SCF incomplete : -0.475365E-07 -0.120499E-06 -0.103386E-04 + Pulay + GGA : -0.115718E-01 0.687701E-02 0.144151E+02 + Van der Waals : -0.418809E-04 0.287047E-04 -0.886639E-01 + ---------------------------------------------------------------- + Total forces( 222) : -0.920589E-04 0.672137E-04 0.212324E-03 + atom # 223 + Hellmann-Feynman : -0.366863E-01 -0.935027E-01 0.244134E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.502539E-04 -0.775401E-04 0.206782E-02 + Hartree pot. SCF incomplete : -0.106538E-05 -0.117896E-05 0.953845E-06 + Pulay + GGA : 0.366590E-01 0.934978E-01 -0.248927E+00 + Van der Waals : -0.345769E-04 0.819854E-04 0.279794E-02 + ---------------------------------------------------------------- + Total forces( 223) : -0.113123E-03 -0.159130E-05 0.737333E-04 + atom # 224 + Hellmann-Feynman : 0.412276E-01 -0.240043E-01 -0.175068E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.536714E-03 0.320961E-03 -0.661706E-02 + Hartree pot. SCF incomplete : -0.519486E-06 0.548985E-06 0.204069E-06 + Pulay + GGA : -0.406897E-01 0.236843E-01 0.181566E+01 + Van der Waals : -0.249693E-03 0.153691E-03 -0.581791E-01 + ---------------------------------------------------------------- + Total forces( 224) : -0.249012E-03 0.155179E-03 0.192538E-03 + atom # 225 + Hellmann-Feynman : 0.217187E-04 -0.280604E-01 0.192469E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.164065E-07 -0.330473E-04 0.554516E-02 + Hartree pot. SCF incomplete : 0.579905E-06 0.219719E-05 0.591169E-05 + Pulay + GGA : -0.211116E-04 0.270116E-01 -0.193134E+01 + Van der Waals : 0.392781E-04 0.127055E-06 0.586462E-01 + ---------------------------------------------------------------- + Total forces( 225) : 0.404487E-04 -0.107954E-02 0.575496E-01 + atom # 226 + Hellmann-Feynman : -0.211256E+00 -0.121866E+00 0.141859E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.160419E-03 0.512968E-04 -0.353853E-02 + Hartree pot. SCF incomplete : 0.124285E-05 0.717126E-06 -0.126113E-04 + Pulay + GGA : 0.204567E+00 0.117993E+00 -0.142559E+02 + Van der Waals : -0.645021E-04 0.978908E-05 0.884263E-01 + ---------------------------------------------------------------- + Total forces( 226) : -0.659201E-02 -0.381072E-02 0.149068E-01 + atom # 227 + Hellmann-Feynman : -0.318698E-04 0.201177E+00 -0.152387E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.537150E-08 0.335061E-04 -0.770968E-04 + Hartree pot. SCF incomplete : -0.101258E-05 0.253736E-05 0.570781E-05 + Pulay + GGA : 0.333237E-04 -0.201046E+00 0.152104E+00 + Van der Waals : -0.819186E-07 -0.135760E-03 0.220243E-03 + ---------------------------------------------------------------- + Total forces( 227) : 0.364776E-06 0.308975E-04 -0.133651E-03 + atom # 228 + Hellmann-Feynman : 0.922850E-05 -0.418509E-04 -0.313321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.337835E-08 0.218755E-06 -0.151551E-02 + Hartree pot. SCF incomplete : 0.342624E-06 0.204449E-06 0.379607E-05 + Pulay + GGA : -0.906589E-05 -0.429987E-05 0.281761E+00 + Van der Waals : -0.163412E-06 0.115036E-06 -0.329427E-02 + ---------------------------------------------------------------- + Total forces( 228) : 0.345201E-06 -0.456125E-04 -0.363662E-01 + atom # 229 + Hellmann-Feynman : 0.287131E-01 0.165981E-01 -0.721612E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.455980E-06 0.166555E-05 -0.137185E-04 + Hartree pot. SCF incomplete : 0.120352E-05 0.662441E-06 0.304939E-05 + Pulay + GGA : -0.290206E-01 -0.167859E-01 0.681692E+00 + Van der Waals : 0.349582E-05 0.200443E-05 -0.464856E-03 + ---------------------------------------------------------------- + Total forces( 229) : -0.302345E-03 -0.183461E-03 -0.403953E-01 + atom # 230 + Hellmann-Feynman : -0.221856E-05 0.897473E-01 0.517296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.397688E-07 0.100117E-04 0.120836E-03 + Hartree pot. SCF incomplete : 0.793751E-06 -0.335752E-06 0.267119E-05 + Pulay + GGA : 0.281155E-05 -0.896990E-01 -0.517312E+00 + Van der Waals : -0.860951E-06 -0.963455E-04 -0.359051E-03 + ---------------------------------------------------------------- + Total forces( 230) : 0.486023E-06 -0.384401E-04 -0.251687E-03 + atom # 231 + Hellmann-Feynman : -0.287602E-05 0.442327E-04 0.504602E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105781E-07 0.344819E-06 0.229339E-03 + Hartree pot. SCF incomplete : 0.177727E-07 0.462057E-07 0.565436E-05 + Pulay + GGA : 0.236422E-05 -0.386191E-04 -0.504887E+00 + Van der Waals : -0.251598E-05 0.247790E-06 -0.268909E-03 + ---------------------------------------------------------------- + Total forces( 231) : -0.302058E-05 0.625250E-05 -0.319266E-03 + atom # 232 + Hellmann-Feynman : 0.101313E+00 0.585342E-01 -0.433980E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.762092E-05 -0.460842E-05 -0.109298E-03 + Hartree pot. SCF incomplete : -0.308929E-07 -0.569255E-07 0.727979E-06 + Pulay + GGA : -0.101252E+00 -0.584904E-01 0.433420E+00 + Van der Waals : -0.123658E-03 -0.686300E-04 0.368569E-03 + ---------------------------------------------------------------- + Total forces( 232) : -0.698643E-04 -0.294812E-04 -0.299616E-03 + atom # 233 + Hellmann-Feynman : -0.183945E-04 0.199446E-01 0.657432E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.353371E-07 0.198729E-04 0.316925E-03 + Hartree pot. SCF incomplete : -0.446309E-07 0.229506E-06 0.164880E-05 + Pulay + GGA : 0.202075E-04 -0.200121E-01 -0.657918E+00 + Van der Waals : -0.121115E-06 -0.112582E-04 0.232215E-03 + ---------------------------------------------------------------- + Total forces( 233) : 0.161193E-05 -0.586166E-04 0.643242E-04 + atom # 234 + Hellmann-Feynman : -0.111252E-04 -0.976715E-05 -0.577516E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.182017E-07 -0.381917E-06 -0.244771E-03 + Hartree pot. SCF incomplete : 0.319730E-06 0.178666E-06 0.191147E-06 + Pulay + GGA : 0.926701E-05 0.706549E-05 0.577279E+00 + Van der Waals : 0.143604E-06 0.997624E-05 0.306911E-03 + ---------------------------------------------------------------- + Total forces( 234) : -0.137666E-05 0.707133E-05 -0.174873E-03 + atom # 235 + Hellmann-Feynman : 0.150598E+00 0.871578E-01 0.191527E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.146536E-04 0.794385E-05 -0.140411E-03 + Hartree pot. SCF incomplete : 0.103649E-05 0.645579E-06 -0.672947E-06 + Pulay + GGA : -0.150500E+00 -0.871021E-01 -0.191369E+00 + Van der Waals : -0.124004E-03 -0.597522E-04 -0.332780E-04 + ---------------------------------------------------------------- + Total forces( 235) : -0.993936E-05 0.451578E-05 -0.162501E-04 + atom # 236 + Hellmann-Feynman : -0.592506E-04 0.134711E-01 -0.143315E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.725668E-06 -0.611800E-04 0.551225E-02 + Hartree pot. SCF incomplete : -0.113828E-06 0.382014E-07 -0.103287E-04 + Pulay + GGA : 0.401360E-04 -0.134188E-01 0.144149E+02 + Van der Waals : 0.197017E-04 -0.809627E-04 -0.886803E-01 + ---------------------------------------------------------------- + Total forces( 236) : -0.252441E-06 -0.898388E-04 0.211235E-03 + atom # 237 + Hellmann-Feynman : 0.246956E-04 -0.540227E-04 0.206047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.184871E-06 0.177861E-05 0.194317E-02 + Hartree pot. SCF incomplete : -0.989324E-07 -0.417979E-07 -0.551118E-06 + Pulay + GGA : -0.203863E-04 0.634393E-04 -0.210809E+00 + Van der Waals : -0.107914E-05 0.400593E-05 0.299241E-02 + ---------------------------------------------------------------- + Total forces( 237) : 0.294636E-05 0.151593E-04 0.173009E-03 + atom # 238 + Hellmann-Feynman : 0.460331E-01 0.262884E-01 -0.186059E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.120204E-04 0.228584E-04 -0.646641E-02 + Hartree pot. SCF incomplete : 0.930172E-06 0.542523E-06 0.183995E-06 + Pulay + GGA : -0.458416E-01 -0.262224E-01 0.192529E+01 + Van der Waals : -0.191788E-03 -0.631739E-04 -0.580477E-01 + ---------------------------------------------------------------- + Total forces( 238) : 0.127023E-04 0.261722E-04 0.193415E-03 + atom # 239 + Hellmann-Feynman : 0.154897E-01 -0.639997E-02 0.191202E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132082E-03 -0.203329E-03 0.534244E-02 + Hartree pot. SCF incomplete : 0.622075E-07 -0.144124E-05 0.561766E-05 + Pulay + GGA : -0.151965E-01 0.675235E-02 -0.192076E+01 + Van der Waals : 0.302618E-04 -0.136895E-04 0.586125E-01 + ---------------------------------------------------------------- + Total forces( 239) : 0.191518E-03 0.133913E-03 0.552198E-01 + atom # 240 + Hellmann-Feynman : 0.745816E-05 -0.485910E-01 0.142732E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.237000E-07 0.189871E-03 -0.302634E-02 + Hartree pot. SCF incomplete : -0.904255E-06 0.433105E-06 -0.103468E-04 + Pulay + GGA : -0.626485E-05 0.468199E-01 -0.143407E+02 + Van der Waals : -0.388030E-04 -0.501862E-07 0.884432E-01 + ---------------------------------------------------------------- + Total forces( 240) : -0.385376E-04 -0.158077E-02 0.178687E-01 + atom # 241 + Hellmann-Feynman : -0.465606E-01 -0.401503E-01 -0.145499E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.170712E-06 -0.866423E-05 -0.801594E-04 + Hartree pot. SCF incomplete : -0.997236E-06 -0.908763E-05 -0.419747E-05 + Pulay + GGA : 0.465679E-01 0.401728E-01 0.145380E+00 + Van der Waals : 0.324868E-04 0.446788E-04 0.199215E-03 + ---------------------------------------------------------------- + Total forces( 241) : 0.386916E-04 0.494653E-04 -0.435237E-05 + atom # 242 + Hellmann-Feynman : 0.201926E-01 -0.673038E-01 -0.156651E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.540851E-05 0.166830E-05 -0.154501E-02 + Hartree pot. SCF incomplete : 0.819542E-06 -0.267029E-06 0.703987E-05 + Pulay + GGA : -0.203007E-01 0.647506E-01 0.129782E+00 + Van der Waals : -0.135043E-05 0.121702E-05 -0.328479E-02 + ---------------------------------------------------------------- + Total forces( 242) : -0.103240E-03 -0.255057E-02 -0.316912E-01 + atom # 243 + Hellmann-Feynman : 0.178071E-04 -0.826046E-02 -0.757519E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.102447E-07 0.647635E-05 0.172071E-04 + Hartree pot. SCF incomplete : -0.143666E-05 0.312252E-05 0.426839E-05 + Pulay + GGA : -0.155028E-04 0.700776E-02 0.713858E+00 + Van der Waals : -0.251399E-06 0.202920E-04 -0.462595E-03 + ---------------------------------------------------------------- + Total forces( 243) : 0.606086E-06 -0.122280E-02 -0.441018E-01 + atom # 244 + Hellmann-Feynman : 0.442035E-02 -0.350843E-01 0.537091E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171147E-04 -0.989636E-05 0.880991E-04 + Hartree pot. SCF incomplete : 0.418141E-06 0.575776E-05 -0.622415E-05 + Pulay + GGA : -0.430873E-02 0.351275E-01 -0.536701E+00 + Van der Waals : -0.469856E-04 -0.485109E-04 -0.437625E-03 + ---------------------------------------------------------------- + Total forces( 244) : 0.821630E-04 -0.938113E-05 0.340604E-04 + atom # 245 + Hellmann-Feynman : 0.870517E-03 -0.639481E-02 0.463938E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.436970E-05 -0.422852E-05 0.209519E-03 + Hartree pot. SCF incomplete : -0.368932E-06 -0.629451E-05 0.787606E-05 + Pulay + GGA : -0.818699E-03 0.639596E-02 -0.464066E+00 + Van der Waals : -0.953087E-05 0.267834E-04 -0.246770E-03 + ---------------------------------------------------------------- + Total forces( 245) : 0.462876E-04 0.174069E-04 -0.158084E-03 + atom # 246 + Hellmann-Feynman : 0.123970E-04 -0.109949E+00 -0.467888E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125419E-08 0.956583E-05 -0.115083E-03 + Hartree pot. SCF incomplete : 0.384318E-06 -0.586795E-05 0.341137E-05 + Pulay + GGA : -0.126662E-04 0.109934E+00 0.467418E+00 + Van der Waals : -0.497117E-06 0.444176E-04 0.494875E-03 + ---------------------------------------------------------------- + Total forces( 246) : -0.380716E-06 0.331159E-04 -0.863942E-04 + atom # 247 + Hellmann-Feynman : -0.122611E+00 -0.684417E-02 0.592668E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.619947E-05 -0.776916E-05 0.255591E-03 + Hartree pot. SCF incomplete : -0.870682E-07 -0.170999E-06 0.131900E-05 + Pulay + GGA : 0.122537E+00 0.672074E-02 -0.593306E+00 + Van der Waals : 0.120061E-03 -0.476515E-04 0.300901E-03 + ---------------------------------------------------------------- + Total forces( 247) : 0.402856E-04 -0.179023E-03 -0.807441E-04 + atom # 248 + Hellmann-Feynman : 0.902240E-01 0.378442E-01 -0.537223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113909E-04 -0.113112E-04 -0.261144E-03 + Hartree pot. SCF incomplete : -0.209595E-06 0.863331E-07 0.308601E-06 + Pulay + GGA : -0.900612E-01 -0.378517E-01 0.537081E+00 + Van der Waals : -0.122361E-03 -0.592458E-04 0.268770E-03 + ---------------------------------------------------------------- + Total forces( 248) : 0.516730E-04 -0.780217E-04 -0.134507E-03 + atom # 249 + Hellmann-Feynman : 0.853129E-05 -0.355645E-01 0.178629E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.380908E-08 -0.459356E-05 -0.148844E-03 + Hartree pot. SCF incomplete : 0.605438E-06 0.217416E-06 -0.468883E-06 + Pulay + GGA : -0.868290E-05 0.354606E-01 -0.178466E+00 + Van der Waals : -0.375387E-06 -0.163096E-04 -0.110391E-03 + ---------------------------------------------------------------- + Total forces( 249) : 0.746305E-07 -0.124547E-03 -0.961949E-04 + atom # 250 + Hellmann-Feynman : -0.101167E+00 0.332626E-01 -0.141889E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.271560E-04 0.121501E-03 0.634120E-02 + Hartree pot. SCF incomplete : 0.823251E-06 -0.143720E-05 -0.847638E-05 + Pulay + GGA : 0.100763E+00 -0.334028E-01 0.142712E+02 + Van der Waals : 0.389365E-03 -0.167838E-03 -0.885090E-01 + ---------------------------------------------------------------- + Total forces( 250) : -0.407531E-04 -0.187989E-03 0.104344E-03 + atom # 251 + Hellmann-Feynman : -0.994142E-01 0.150382E-01 0.244165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.946391E-04 -0.218028E-05 0.206711E-02 + Hartree pot. SCF incomplete : -0.155943E-05 -0.317425E-06 0.913806E-06 + Pulay + GGA : 0.993885E-01 -0.150320E-01 -0.248958E+00 + Van der Waals : 0.538704E-04 -0.745109E-04 0.279983E-02 + ---------------------------------------------------------------- + Total forces( 251) : -0.680332E-04 -0.708275E-04 0.749469E-04 + atom # 252 + Hellmann-Feynman : 0.593491E-04 0.474622E-01 -0.175093E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.876497E-06 -0.599836E-03 -0.661465E-02 + Hartree pot. SCF incomplete : 0.251367E-06 -0.718250E-06 0.237279E-06 + Pulay + GGA : -0.161966E-04 -0.469079E-01 0.181588E+01 + Van der Waals : -0.429474E-04 -0.228910E-03 -0.581519E-01 + ---------------------------------------------------------------- + Total forces( 252) : 0.133290E-05 -0.275163E-03 0.188591E-03 + atom # 253 + Hellmann-Feynman : 0.395759E-06 -0.619110E-01 0.200450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125596E-07 -0.176737E-03 0.541987E-02 + Hartree pot. SCF incomplete : 0.396685E-06 0.126233E-05 0.517894E-05 + Pulay + GGA : -0.165956E-05 0.597138E-01 -0.200989E+01 + Van der Waals : 0.401229E-04 -0.443607E-05 0.586291E-01 + ---------------------------------------------------------------- + Total forces( 253) : 0.392432E-04 -0.237710E-02 0.586650E-01 + atom # 254 + Hellmann-Feynman : -0.164421E+00 0.456179E-02 0.142094E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357983E-03 -0.822343E-04 -0.277792E-02 + Hartree pot. SCF incomplete : 0.122059E-05 0.129812E-05 -0.127467E-04 + Pulay + GGA : 0.158930E+00 -0.380571E-02 -0.142808E+02 + Van der Waals : -0.694716E-04 0.177075E-04 0.884612E-01 + ---------------------------------------------------------------- + Total forces( 254) : -0.520094E-02 0.692848E-03 0.142682E-01 + atom # 255 + Hellmann-Feynman : -0.179176E-04 -0.599241E-01 -0.182600E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.279950E-08 -0.404904E-05 -0.891714E-04 + Hartree pot. SCF incomplete : -0.139121E-05 0.128109E-05 0.164523E-05 + Pulay + GGA : 0.198205E-04 0.599636E-01 0.182547E+00 + Van der Waals : 0.168054E-07 0.440319E-04 0.269066E-03 + ---------------------------------------------------------------- + Total forces( 255) : 0.525741E-06 0.807276E-04 0.129193E-03 + atom # 256 + Hellmann-Feynman : -0.754158E-06 0.358233E-01 -0.191977E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.834547E-08 0.127555E-05 -0.151559E-02 + Hartree pot. SCF incomplete : -0.159119E-07 -0.381552E-06 0.652931E-05 + Pulay + GGA : -0.538768E-07 -0.332722E-01 0.164259E+00 + Van der Waals : -0.139309E-08 -0.235986E-05 -0.328298E-02 + ---------------------------------------------------------------- + Total forces( 256) : -0.816994E-06 0.254966E-02 -0.325107E-01 + atom # 257 + Hellmann-Feynman : -0.105339E-02 -0.313439E-01 -0.635572E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.260581E-05 0.134344E-05 -0.334283E-05 + Hartree pot. SCF incomplete : -0.415480E-05 0.279224E-05 0.108278E-04 + Pulay + GGA : 0.120471E-02 0.300635E-01 0.596777E+00 + Van der Waals : 0.348055E-05 -0.195049E-04 -0.507906E-03 + ---------------------------------------------------------------- + Total forces( 257) : 0.148042E-03 -0.129577E-02 -0.392949E-01 + atom # 258 + Hellmann-Feynman : 0.237871E-05 -0.618689E-01 0.419393E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.181149E-07 -0.145066E-04 0.615281E-04 + Hartree pot. SCF incomplete : -0.124708E-05 0.102381E-05 0.806403E-05 + Pulay + GGA : -0.184481E-05 0.619038E-01 -0.418607E+00 + Van der Waals : 0.479898E-07 0.141620E-04 -0.333777E-03 + ---------------------------------------------------------------- + Total forces( 258) : -0.647075E-06 0.355932E-04 0.521735E-03 + atom # 259 + Hellmann-Feynman : 0.265429E-04 0.264130E-01 0.462871E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.695264E-08 0.718876E-05 0.206999E-03 + Hartree pot. SCF incomplete : -0.604170E-05 0.105115E-04 0.622090E-05 + Pulay + GGA : -0.199934E-04 -0.262517E-01 -0.462749E+00 + Van der Waals : -0.975105E-07 -0.944667E-04 -0.234856E-03 + ---------------------------------------------------------------- + Total forces( 259) : 0.403334E-06 0.845519E-04 0.100604E-03 + atom # 260 + Hellmann-Feynman : 0.541059E-01 -0.292880E-01 -0.418408E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126024E-05 -0.224548E-05 -0.123296E-03 + Hartree pot. SCF incomplete : 0.843543E-05 -0.383995E-05 0.827456E-05 + Pulay + GGA : -0.541571E-01 0.293563E-01 0.418408E+00 + Van der Waals : -0.174483E-04 0.272481E-05 0.387075E-03 + ---------------------------------------------------------------- + Total forces( 260) : -0.589726E-04 0.650202E-04 0.272425E-03 + atom # 261 + Hellmann-Feynman : -0.737222E-05 0.958605E-03 0.570771E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.178802E-08 -0.997398E-05 0.364903E-03 + Hartree pot. SCF incomplete : -0.137048E-06 0.548585E-06 0.393122E-07 + Pulay + GGA : 0.783568E-05 -0.104286E-02 -0.570889E+00 + Van der Waals : -0.301260E-06 -0.451033E-04 0.271296E-03 + ---------------------------------------------------------------- + Total forces( 261) : 0.269457E-07 -0.138781E-03 0.518043E-03 + atom # 262 + Hellmann-Feynman : 0.303072E-04 -0.505410E-01 -0.465330E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.395942E-07 -0.225769E-04 -0.294622E-03 + Hartree pot. SCF incomplete : -0.267953E-07 0.186220E-06 0.966192E-07 + Pulay + GGA : -0.300842E-04 0.505966E-01 0.465646E+00 + Van der Waals : -0.261625E-06 -0.811917E-04 0.170395E-03 + ---------------------------------------------------------------- + Total forces( 262) : -0.258339E-07 -0.480200E-04 0.191711E-03 + atom # 263 + Hellmann-Feynman : 0.228716E-01 -0.139755E-01 0.216194E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.806028E-05 -0.195258E-04 -0.165363E-03 + Hartree pot. SCF incomplete : 0.376884E-07 0.742317E-07 -0.680166E-06 + Pulay + GGA : -0.229330E-01 0.139505E-01 -0.215766E+00 + Van der Waals : -0.674303E-05 -0.405690E-04 -0.341728E-04 + ---------------------------------------------------------------- + Total forces( 263) : -0.761727E-04 -0.849960E-04 0.227842E-03 + atom # 264 + Hellmann-Feynman : -0.434686E-04 -0.138375E+00 -0.142489E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.247436E-06 -0.239873E-03 0.618901E-02 + Hartree pot. SCF incomplete : 0.555989E-06 -0.370481E-06 -0.861277E-05 + Pulay + GGA : -0.100718E-04 0.138451E+00 0.143316E+02 + Van der Waals : 0.518594E-04 -0.662326E-04 -0.886208E-01 + ---------------------------------------------------------------- + Total forces( 264) : -0.877673E-06 -0.230676E-03 0.284656E-03 + atom # 265 + Hellmann-Feynman : 0.112732E-04 -0.291028E-01 0.188316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103066E-06 0.446297E-04 0.200971E-02 + Hartree pot. SCF incomplete : -0.130782E-06 0.212346E-06 -0.797981E-06 + Pulay + GGA : -0.106687E-04 0.287915E-01 -0.193177E+00 + Van der Waals : -0.185883E-05 -0.443776E-04 0.293217E-02 + ---------------------------------------------------------------- + Total forces( 265) : -0.148813E-05 -0.310784E-03 0.799849E-04 + atom # 266 + Hellmann-Feynman : -0.244043E-01 -0.118695E-01 -0.189617E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112179E-03 -0.840095E-03 -0.661313E-02 + Hartree pot. SCF incomplete : 0.159928E-05 -0.823690E-07 -0.900521E-06 + Pulay + GGA : 0.243927E-01 0.124712E-01 0.196106E+01 + Van der Waals : -0.166479E-03 -0.853405E-04 -0.582333E-01 + ---------------------------------------------------------------- + Total forces( 266) : -0.642427E-04 -0.323823E-03 0.473257E-04 + atom # 267 + Hellmann-Feynman : -0.598379E-02 -0.335944E-02 0.181899E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145184E-03 -0.102632E-03 0.546498E-02 + Hartree pot. SCF incomplete : 0.746133E-06 0.405438E-06 0.505262E-05 + Pulay + GGA : 0.706882E-02 0.398681E-02 -0.182858E+01 + Van der Waals : 0.423003E-04 -0.214560E-04 0.586263E-01 + ---------------------------------------------------------------- + Total forces( 267) : 0.982884E-03 0.503687E-03 0.545082E-01 + atom # 268 + Hellmann-Feynman : 0.213719E-05 -0.291437E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.652214E-07 -0.273739E-03 -0.304485E-02 + Hartree pot. SCF incomplete : 0.290017E-06 -0.890330E-06 -0.113938E-04 + Pulay + GGA : -0.272485E-05 0.288772E-01 -0.144709E+02 + Van der Waals : -0.358113E-04 0.327464E-04 0.884430E-01 + ---------------------------------------------------------------- + Total forces( 268) : -0.361741E-04 -0.508438E-03 0.229130E-01 + atom # 269 + Hellmann-Feynman : 0.297881E-02 0.172714E-02 -0.156954E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.231813E-05 0.197609E-05 -0.798103E-04 + Hartree pot. SCF incomplete : 0.361826E-05 0.159438E-05 -0.107587E-04 + Pulay + GGA : -0.293377E-02 -0.169953E-02 0.157038E+00 + Van der Waals : -0.129001E-04 -0.746937E-05 0.207665E-03 + ---------------------------------------------------------------- + Total forces( 269) : 0.380710E-04 0.237156E-04 0.201167E-03 + atom # 270 + Hellmann-Feynman : 0.440302E-01 -0.323377E-01 -0.239301E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.116122E-04 -0.160129E-04 -0.152288E-02 + Hartree pot. SCF incomplete : 0.785148E-06 0.453242E-06 0.920591E-05 + Pulay + GGA : -0.416659E-01 0.312960E-01 0.209086E+00 + Van der Waals : -0.483422E-05 -0.575793E-05 -0.327754E-02 + ---------------------------------------------------------------- + Total forces( 270) : 0.234865E-02 -0.106310E-02 -0.350063E-01 + atom # 271 + Hellmann-Feynman : 0.653713E-05 -0.587710E-01 -0.614616E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.287358E-08 0.521986E-05 -0.518638E-05 + Hartree pot. SCF incomplete : -0.382032E-05 0.175020E-05 0.940194E-06 + Pulay + GGA : -0.388367E-05 0.575273E-01 0.576005E+00 + Van der Waals : -0.240535E-06 -0.886379E-05 -0.467105E-03 + ---------------------------------------------------------------- + Total forces( 271) : -0.141026E-05 -0.124565E-02 -0.390827E-01 + atom # 272 + Hellmann-Feynman : -0.791668E-01 -0.456013E-01 0.437257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.589629E-05 -0.387792E-05 0.730634E-04 + Hartree pot. SCF incomplete : 0.318619E-06 0.155794E-06 0.120880E-04 + Pulay + GGA : 0.791568E-01 0.456032E-01 -0.436279E+00 + Van der Waals : 0.436579E-04 0.277371E-04 -0.367152E-03 + ---------------------------------------------------------------- + Total forces( 272) : 0.280654E-04 0.258875E-04 0.696052E-03 + atom # 273 + Hellmann-Feynman : 0.142482E-02 -0.411181E-01 0.472879E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.895326E-05 -0.118252E-04 0.187861E-03 + Hartree pot. SCF incomplete : -0.149742E-04 0.290250E-04 0.741402E-05 + Pulay + GGA : -0.132600E-02 0.411609E-01 -0.472516E+00 + Van der Waals : -0.280262E-04 0.121877E-04 -0.238109E-03 + ---------------------------------------------------------------- + Total forces( 273) : 0.468711E-04 0.721801E-04 0.320048E-03 + atom # 274 + Hellmann-Feynman : -0.388442E-04 -0.146994E-01 -0.387483E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.543139E-08 0.109086E-04 -0.127361E-03 + Hartree pot. SCF incomplete : 0.443793E-05 -0.673812E-06 0.646069E-05 + Pulay + GGA : 0.338598E-04 0.148013E-01 0.387835E+00 + Van der Waals : 0.505484E-07 -0.592059E-04 0.350800E-03 + ---------------------------------------------------------------- + Total forces( 274) : -0.490498E-06 0.528612E-04 0.582032E-03 + atom # 275 + Hellmann-Feynman : 0.882224E-02 0.496729E-02 0.617923E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.403965E-05 0.452392E-05 0.366027E-03 + Hartree pot. SCF incomplete : -0.342868E-06 -0.194195E-06 0.152641E-06 + Pulay + GGA : -0.884631E-02 -0.498509E-02 -0.617765E+00 + Van der Waals : -0.509512E-05 0.104495E-04 0.303990E-03 + ---------------------------------------------------------------- + Total forces( 275) : -0.254606E-04 -0.302097E-05 0.827675E-03 + atom # 276 + Hellmann-Feynman : 0.597591E-02 -0.253191E-01 -0.424040E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.524488E-05 0.125078E-04 -0.238857E-03 + Hartree pot. SCF incomplete : -0.753827E-06 -0.454832E-06 -0.177670E-05 + Pulay + GGA : -0.592358E-02 0.253353E-01 0.424696E+00 + Van der Waals : -0.349057E-04 -0.302070E-04 0.186847E-03 + ---------------------------------------------------------------- + Total forces( 276) : 0.114281E-04 -0.203721E-05 0.602068E-03 + atom # 277 + Hellmann-Feynman : -0.116762E-04 -0.203173E-01 0.140804E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168451E-07 0.172502E-04 -0.129159E-03 + Hartree pot. SCF incomplete : -0.125129E-06 0.567006E-06 -0.620854E-06 + Pulay + GGA : 0.119862E-04 0.202816E-01 -0.139915E+00 + Van der Waals : -0.215041E-06 0.623143E-05 0.954191E-04 + ---------------------------------------------------------------- + Total forces( 277) : -0.132544E-07 -0.116085E-04 0.855192E-03 + atom # 278 + Hellmann-Feynman : -0.768964E-01 -0.444991E-01 -0.144222E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.457035E-03 -0.225785E-03 0.570754E-02 + Hartree pot. SCF incomplete : 0.385814E-06 0.235199E-06 -0.902094E-05 + Pulay + GGA : 0.770294E-01 0.446318E-01 0.145055E+02 + Van der Waals : 0.287869E-03 0.861603E-04 -0.885558E-01 + ---------------------------------------------------------------- + Total forces( 278) : -0.358204E-04 -0.668878E-05 0.415558E-03 + atom # 279 + Hellmann-Feynman : -0.587766E-01 -0.382546E-01 0.241297E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.394842E-04 0.280757E-04 0.204507E-02 + Hartree pot. SCF incomplete : -0.108274E-05 -0.391538E-06 -0.932773E-07 + Pulay + GGA : 0.587449E-01 0.380445E-01 -0.245622E+00 + Van der Waals : 0.119201E-03 0.631894E-04 0.272634E-02 + ---------------------------------------------------------------- + Total forces( 279) : 0.469523E-04 -0.119269E-03 0.446341E-03 + atom # 280 + Hellmann-Feynman : 0.409641E-04 -0.128606E-01 -0.179261E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.623796E-06 -0.199904E-03 -0.654895E-02 + Hartree pot. SCF incomplete : 0.625769E-06 0.160961E-06 -0.101183E-06 + Pulay + GGA : -0.111455E-04 0.127418E-01 0.185816E+01 + Van der Waals : -0.326798E-04 0.189330E-03 -0.581196E-01 + ---------------------------------------------------------------- + Total forces( 280) : -0.161166E-05 -0.129241E-03 0.882460E-03 + atom # 281 + Hellmann-Feynman : -0.537615E-01 0.312407E-01 0.200449E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.136944E-03 0.604527E-04 0.541987E-02 + Hartree pot. SCF incomplete : 0.126509E-05 -0.322405E-06 0.513710E-05 + Pulay + GGA : 0.518570E-01 -0.301473E-01 -0.200989E+01 + Van der Waals : 0.572279E-04 -0.319485E-04 0.586318E-01 + ---------------------------------------------------------------- + Total forces( 281) : -0.198298E-02 0.112161E-02 0.586601E-01 + atom # 282 + Hellmann-Feynman : -0.252351E-01 0.145828E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.201867E-03 0.752094E-04 -0.304438E-02 + Hartree pot. SCF incomplete : -0.641629E-06 0.664946E-06 -0.114072E-04 + Pulay + GGA : 0.250033E-01 -0.144545E-01 -0.144710E+02 + Van der Waals : -0.253105E-04 0.147199E-04 0.884416E-01 + ---------------------------------------------------------------- + Total forces( 282) : -0.459553E-03 0.218897E-03 0.229104E-01 + atom # 283 + Hellmann-Feynman : -0.520196E-01 0.299926E-01 -0.182625E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.415950E-05 0.333073E-05 -0.888775E-04 + Hartree pot. SCF incomplete : 0.524451E-06 -0.124105E-05 0.123276E-05 + Pulay + GGA : 0.520522E-01 -0.300080E-01 0.182572E+00 + Van der Waals : 0.368769E-04 -0.217382E-04 0.269542E-03 + ---------------------------------------------------------------- + Total forces( 283) : 0.658480E-04 -0.350477E-04 0.128821E-03 + atom # 284 + Hellmann-Feynman : -0.590059E-02 0.543848E-01 -0.239109E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.198068E-04 -0.176056E-05 -0.152282E-02 + Hartree pot. SCF incomplete : 0.756689E-06 0.438963E-06 0.926363E-05 + Pulay + GGA : 0.621920E-02 -0.518766E-01 0.208898E+00 + Van der Waals : -0.750074E-05 -0.168902E-05 -0.327773E-02 + ---------------------------------------------------------------- + Total forces( 284) : 0.292059E-03 0.250517E-02 -0.350028E-01 + atom # 285 + Hellmann-Feynman : -0.508906E-01 0.294203E-01 -0.614562E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.347983E-05 -0.666518E-06 -0.520948E-05 + Hartree pot. SCF incomplete : -0.438699E-06 -0.414452E-05 0.952034E-06 + Pulay + GGA : 0.498267E-01 -0.288104E-01 0.575951E+00 + Van der Waals : -0.810096E-05 0.442732E-05 -0.467022E-03 + ---------------------------------------------------------------- + Total forces( 285) : -0.106899E-02 0.609552E-03 -0.390821E-01 + atom # 286 + Hellmann-Feynman : -0.537013E-01 0.311229E-01 0.419481E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.125139E-04 0.703640E-05 0.618811E-04 + Hartree pot. SCF incomplete : 0.282842E-06 -0.155598E-05 0.804587E-05 + Pulay + GGA : 0.537257E-01 -0.311166E-01 -0.418694E+00 + Van der Waals : 0.109428E-04 -0.143402E-04 -0.334174E-03 + ---------------------------------------------------------------- + Total forces( 286) : 0.231020E-04 -0.256235E-05 0.522141E-03 + atom # 287 + Hellmann-Feynman : -0.348532E-01 0.219162E-01 0.472798E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147858E-04 -0.143014E-05 0.188044E-03 + Hartree pot. SCF incomplete : 0.149334E-04 -0.291579E-04 0.750972E-05 + Pulay + GGA : 0.349392E-01 -0.218433E-01 -0.472437E+00 + Van der Waals : -0.825519E-05 -0.297891E-04 -0.236686E-03 + ---------------------------------------------------------------- + Total forces( 287) : 0.779055E-04 0.124831E-04 0.319476E-03 + atom # 288 + Hellmann-Feynman : -0.127688E-01 0.734140E-02 -0.387525E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.984972E-05 -0.572670E-05 -0.127422E-03 + Hartree pot. SCF incomplete : 0.207370E-05 0.434484E-05 0.741891E-05 + Pulay + GGA : 0.128471E-01 -0.738438E-02 0.387877E+00 + Van der Waals : -0.520160E-04 0.286239E-04 0.351242E-03 + ---------------------------------------------------------------- + Total forces( 288) : 0.382226E-04 -0.157403E-04 0.583072E-03 + atom # 289 + Hellmann-Feynman : 0.896072E-03 -0.528673E-03 0.570744E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113234E-04 0.618090E-05 0.363721E-03 + Hartree pot. SCF incomplete : 0.422771E-06 -0.406576E-06 0.206094E-07 + Pulay + GGA : -0.995292E-03 0.599460E-03 -0.570868E+00 + Van der Waals : -0.242838E-04 0.137771E-04 0.275637E-03 + ---------------------------------------------------------------- + Total forces( 289) : -0.134404E-03 0.903384E-04 0.516208E-03 + atom # 290 + Hellmann-Feynman : -0.188862E-01 0.178759E-01 -0.424081E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.858728E-05 -0.123690E-04 -0.239041E-03 + Hartree pot. SCF incomplete : -0.765920E-06 -0.434209E-06 -0.178114E-05 + Pulay + GGA : 0.189213E-01 -0.178231E-01 0.424735E+00 + Van der Waals : -0.500790E-04 -0.138800E-04 0.189426E-03 + ---------------------------------------------------------------- + Total forces( 290) : -0.713757E-05 0.261012E-04 0.602288E-03 + atom # 291 + Hellmann-Feynman : -0.176983E-01 0.100493E-01 0.140784E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.144336E-04 -0.931102E-05 -0.129396E-03 + Hartree pot. SCF incomplete : 0.431099E-06 -0.389066E-06 -0.597272E-06 + Pulay + GGA : 0.176618E-01 -0.100140E-01 -0.139904E+00 + Van der Waals : 0.155627E-05 -0.206936E-05 0.105930E-03 + ---------------------------------------------------------------- + Total forces( 291) : -0.201296E-04 0.235662E-04 0.856178E-03 + atom # 292 + Hellmann-Feynman : -0.119663E+00 0.690733E-01 -0.142491E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.242582E-03 0.180411E-03 0.618292E-02 + Hartree pot. SCF incomplete : -0.611218E-07 0.616200E-06 -0.862221E-05 + Pulay + GGA : 0.119673E+00 -0.691101E-01 0.143318E+02 + Van der Waals : 0.195795E-04 -0.613916E-05 -0.885839E-01 + ---------------------------------------------------------------- + Total forces( 292) : -0.213961E-03 0.138128E-03 0.284601E-03 + atom # 293 + Hellmann-Feynman : -0.621738E-01 -0.320511E-01 0.241272E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.475209E-06 -0.448751E-04 0.204443E-02 + Hartree pot. SCF incomplete : -0.894002E-06 -0.763850E-06 -0.109497E-06 + Pulay + GGA : 0.619673E-01 0.321337E-01 -0.245588E+00 + Van der Waals : 0.118299E-03 0.809732E-04 0.271993E-02 + ---------------------------------------------------------------- + Total forces( 293) : -0.886218E-04 0.117930E-03 0.447867E-03 + atom # 294 + Hellmann-Feynman : -0.107612E-01 0.594383E-02 -0.179256E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.188880E-03 0.126115E-03 -0.654858E-02 + Hartree pot. SCF incomplete : 0.459748E-06 0.429030E-06 -0.912868E-07 + Pulay + GGA : 0.107036E-01 -0.593986E-02 0.185813E+01 + Van der Waals : 0.119343E-03 -0.419141E-04 -0.581416E-01 + ---------------------------------------------------------------- + Total forces( 294) : -0.126680E-03 0.885972E-04 0.887690E-03 + atom # 295 + Hellmann-Feynman : -0.134526E-01 -0.995761E-02 0.191233E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.940590E-04 0.187372E-03 0.534173E-02 + Hartree pot. SCF incomplete : -0.115320E-05 0.130269E-05 0.551658E-05 + Pulay + GGA : 0.136108E-01 0.952562E-02 -0.192106E+01 + Van der Waals : 0.533745E-04 -0.181048E-04 0.586160E-01 + ---------------------------------------------------------------- + Total forces( 295) : 0.116300E-03 -0.261426E-03 0.552365E-01 + atom # 296 + Hellmann-Feynman : -0.782189E-01 -0.144487E+00 0.142092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.143392E-03 0.289572E-03 -0.277826E-02 + Hartree pot. SCF incomplete : 0.170130E-05 0.391687E-06 -0.128240E-04 + Pulay + GGA : 0.761318E-01 0.139349E+00 -0.142806E+02 + Van der Waals : -0.570896E-04 -0.313780E-05 0.884586E-01 + ---------------------------------------------------------------- + Total forces( 296) : -0.199910E-02 -0.485120E-02 0.142634E-01 + atom # 297 + Hellmann-Feynman : -0.114251E-01 0.603081E-01 -0.145390E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.837184E-05 0.575032E-05 -0.798401E-04 + Hartree pot. SCF incomplete : 0.294642E-06 0.625553E-05 0.963915E-06 + Pulay + GGA : 0.114333E-01 -0.603251E-01 0.145260E+00 + Van der Waals : 0.198455E-04 -0.505771E-04 0.199807E-03 + ---------------------------------------------------------------- + Total forces( 297) : 0.199256E-04 -0.555258E-04 -0.832827E-05 + atom # 298 + Hellmann-Feynman : 0.310743E-01 -0.179144E-01 -0.192005E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.832871E-06 -0.315586E-06 -0.151572E-02 + Hartree pot. SCF incomplete : -0.285318E-06 0.170825E-06 0.662955E-05 + Pulay + GGA : -0.288274E-01 0.165711E-01 0.164282E+00 + Van der Waals : -0.221491E-05 0.194339E-05 -0.328236E-02 + ---------------------------------------------------------------- + Total forces( 298) : 0.224525E-02 -0.134153E-02 -0.325146E-01 + atom # 299 + Hellmann-Feynman : -0.276311E-01 0.148475E-01 -0.635680E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.115932E-05 -0.830217E-06 -0.336702E-05 + Hartree pot. SCF incomplete : 0.309257E-06 -0.500451E-05 0.109211E-04 + Pulay + GGA : 0.266069E-01 -0.140858E-01 0.596883E+00 + Van der Waals : -0.166222E-04 0.140131E-04 -0.508529E-03 + ---------------------------------------------------------------- + Total forces( 299) : -0.104170E-02 0.769816E-03 -0.392982E-01 + atom # 300 + Hellmann-Feynman : -0.325545E-01 0.136569E-01 0.537043E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.160321E-04 -0.101446E-04 0.891574E-04 + Hartree pot. SCF incomplete : 0.121651E-05 -0.308551E-05 -0.430567E-07 + Pulay + GGA : 0.325262E-01 -0.137604E-01 -0.536652E+00 + Van der Waals : -0.169032E-04 0.650053E-04 -0.443848E-03 + ---------------------------------------------------------------- + Total forces( 300) : -0.599440E-04 -0.517934E-04 0.359549E-04 + atom # 301 + Hellmann-Feynman : 0.229760E-01 -0.131558E-01 0.462759E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.617006E-05 -0.308367E-05 0.206527E-03 + Hartree pot. SCF incomplete : 0.634032E-05 -0.102802E-04 0.620635E-05 + Pulay + GGA : -0.228348E-01 0.130899E-01 -0.462639E+00 + Van der Waals : -0.847284E-04 0.434517E-04 -0.233898E-03 + ---------------------------------------------------------------- + Total forces( 301) : 0.689231E-04 -0.358018E-04 0.989318E-04 + atom # 302 + Hellmann-Feynman : 0.169576E-02 0.614175E-01 -0.418355E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103215E-05 0.249997E-05 -0.122431E-03 + Hartree pot. SCF incomplete : 0.106015E-05 0.904486E-05 0.828290E-05 + Pulay + GGA : -0.166663E-02 -0.614862E-01 0.418359E+00 + Van der Waals : -0.976564E-05 -0.179216E-04 0.383007E-03 + ---------------------------------------------------------------- + Total forces( 302) : 0.193968E-04 -0.749932E-04 0.272815E-03 + atom # 303 + Hellmann-Feynman : 0.553503E-01 0.109394E+00 0.592633E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.566753E-05 0.909993E-05 0.255699E-03 + Hartree pot. SCF incomplete : -0.283530E-06 -0.476895E-06 0.146671E-05 + Pulay + GGA : -0.554193E-01 -0.109227E+00 -0.593273E+00 + Van der Waals : -0.111334E-03 -0.993068E-04 0.303784E-03 + ---------------------------------------------------------------- + Total forces( 303) : -0.186319E-03 0.762060E-04 -0.794814E-04 + atom # 304 + Hellmann-Feynman : -0.437021E-01 0.253931E-01 -0.465427E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.186095E-04 0.986429E-05 -0.294396E-03 + Hartree pot. SCF incomplete : 0.120375E-06 -0.132735E-06 0.884600E-07 + Pulay + GGA : 0.437361E-01 -0.253891E-01 0.465744E+00 + Van der Waals : -0.687108E-04 0.266710E-04 0.168836E-03 + ---------------------------------------------------------------- + Total forces( 304) : -0.531361E-04 0.403895E-04 0.191381E-03 + atom # 305 + Hellmann-Feynman : -0.817992E-03 0.267660E-01 0.216235E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.206133E-04 0.173298E-05 -0.164869E-03 + Hartree pot. SCF incomplete : 0.112187E-06 0.311948E-07 -0.718634E-06 + Pulay + GGA : 0.754968E-03 -0.267624E-01 -0.215810E+00 + Van der Waals : -0.385527E-04 -0.938343E-05 -0.324435E-04 + ---------------------------------------------------------------- + Total forces( 305) : -0.122077E-03 -0.409104E-05 0.227297E-03 + atom # 306 + Hellmann-Feynman : 0.793774E-01 0.709116E-01 -0.141888E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.796266E-04 0.160511E-04 0.632676E-02 + Hartree pot. SCF incomplete : -0.103368E-05 0.253754E-06 -0.811533E-05 + Pulay + GGA : -0.793538E-01 -0.705389E-01 0.142711E+02 + Van der Waals : -0.259704E-03 -0.237099E-03 -0.884703E-01 + ---------------------------------------------------------------- + Total forces( 306) : -0.157480E-03 0.151929E-03 0.104078E-03 + atom # 307 + Hellmann-Feynman : -0.251901E-01 0.144427E-01 0.188165E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.350188E-04 -0.215618E-04 0.200844E-02 + Hartree pot. SCF incomplete : 0.116742E-06 -0.234458E-06 -0.782361E-06 + Pulay + GGA : 0.249063E-01 -0.142523E-01 -0.193021E+00 + Van der Waals : -0.297330E-04 0.104956E-04 0.293272E-02 + ---------------------------------------------------------------- + Total forces( 307) : -0.278360E-03 0.179150E-03 0.844411E-04 + atom # 308 + Hellmann-Feynman : -0.223127E-01 -0.155526E-01 -0.189598E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.683137E-03 0.541828E-03 -0.661513E-02 + Hartree pot. SCF incomplete : 0.693451E-06 0.139569E-05 -0.930231E-06 + Pulay + GGA : 0.228486E-01 0.151731E-01 0.196090E+01 + Van der Waals : -0.178131E-03 -0.401300E-04 -0.582568E-01 + ---------------------------------------------------------------- + Total forces( 308) : -0.324699E-03 0.123542E-03 0.453656E-04 + atom # 309 + Hellmann-Feynman : -0.158361E+00 -0.912400E-01 0.187030E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248102E-03 0.124144E-03 0.539593E-02 + Hartree pot. SCF incomplete : -0.866479E-06 -0.492115E-06 0.499446E-05 + Pulay + GGA : 0.152910E+00 0.880941E-01 -0.188032E+01 + Van der Waals : 0.589952E-04 -0.112720E-04 0.586028E-01 + ---------------------------------------------------------------- + Total forces( 309) : -0.514479E-02 -0.303351E-02 0.539833E-01 + atom # 310 + Hellmann-Feynman : -0.102589E+00 -0.877167E-01 0.143624E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.607338E-03 0.357395E-03 -0.201448E-02 + Hartree pot. SCF incomplete : -0.225619E-06 -0.162932E-05 -0.101654E-04 + Pulay + GGA : 0.990013E-01 0.835589E-01 -0.144284E+02 + Van der Waals : -0.949260E-04 -0.167233E-04 0.884807E-01 + ---------------------------------------------------------------- + Total forces( 310) : -0.307554E-02 -0.381872E-02 0.205308E-01 + atom # 311 + Hellmann-Feynman : -0.157542E-01 -0.912835E-02 -0.154618E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.141807E-04 0.921436E-05 -0.862961E-04 + Hartree pot. SCF incomplete : 0.558356E-06 0.285805E-06 0.421963E-05 + Pulay + GGA : 0.156793E-01 0.908816E-02 0.154350E+00 + Van der Waals : 0.422028E-04 0.244863E-04 0.281921E-03 + ---------------------------------------------------------------- + Total forces( 311) : -0.179539E-04 -0.620497E-05 -0.673711E-04 + atom # 312 + Hellmann-Feynman : -0.684346E-01 0.161198E-01 -0.156877E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.147855E-05 -0.516899E-05 -0.154497E-02 + Hartree pot. SCF incomplete : -0.116005E-06 -0.112717E-05 0.646386E-05 + Pulay + GGA : 0.663057E-01 -0.148146E-01 0.130001E+00 + Van der Waals : 0.178769E-05 0.183907E-06 -0.328458E-02 + ---------------------------------------------------------------- + Total forces( 312) : -0.212868E-02 0.129908E-02 -0.316987E-01 + atom # 313 + Hellmann-Feynman : -0.533943E-01 -0.353072E-01 -0.667615E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.233388E-05 0.120204E-05 0.223814E-05 + Hartree pot. SCF incomplete : -0.227460E-06 -0.375801E-06 0.216966E-05 + Pulay + GGA : 0.516253E-01 0.357436E-01 0.625583E+00 + Van der Waals : 0.100508E-04 0.289157E-06 -0.486808E-03 + ---------------------------------------------------------------- + Total forces( 313) : -0.175679E-02 0.437476E-03 -0.425151E-01 + atom # 314 + Hellmann-Feynman : -0.640579E-01 -0.368836E-01 0.567201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.985585E-05 0.554887E-05 0.101372E-03 + Hartree pot. SCF incomplete : -0.321714E-06 -0.129252E-06 0.144167E-05 + Pulay + GGA : 0.639038E-01 0.367988E-01 -0.567071E+00 + Van der Waals : -0.238224E-04 -0.725819E-05 -0.495970E-03 + ---------------------------------------------------------------- + Total forces( 314) : -0.168362E-03 -0.866116E-04 -0.263880E-03 + atom # 315 + Hellmann-Feynman : -0.613017E-02 0.254930E-02 0.463936E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.623992E-05 -0.939783E-06 0.209667E-03 + Hartree pot. SCF incomplete : 0.493759E-05 -0.853157E-05 0.661899E-05 + Pulay + GGA : 0.608515E-02 -0.256986E-02 -0.464068E+00 + Van der Waals : 0.296644E-04 -0.798998E-05 -0.248120E-03 + ---------------------------------------------------------------- + Total forces( 315) : -0.166573E-04 -0.380228E-04 -0.163542E-03 + atom # 316 + Hellmann-Feynman : -0.318385E-02 -0.599532E-01 -0.454221E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.498312E-05 -0.110901E-05 -0.120529E-03 + Hartree pot. SCF incomplete : 0.788781E-06 -0.247400E-05 -0.681755E-06 + Pulay + GGA : 0.307797E-02 0.598073E-01 0.453838E+00 + Van der Waals : -0.721503E-05 0.532306E-04 0.375376E-03 + ---------------------------------------------------------------- + Total forces( 316) : -0.107318E-03 -0.961877E-04 -0.128332E-03 + atom # 317 + Hellmann-Feynman : 0.997898E-01 0.576384E-01 0.699701E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.459603E-04 0.262190E-04 0.321983E-03 + Hartree pot. SCF incomplete : -0.182820E-05 -0.100714E-05 0.838556E-06 + Pulay + GGA : -0.996099E-01 -0.575348E-01 -0.700205E+00 + Van der Waals : -0.123544E-03 -0.553052E-04 0.307527E-03 + ---------------------------------------------------------------- + Total forces( 317) : 0.100464E-03 0.735013E-04 0.126389E-03 + atom # 318 + Hellmann-Feynman : -0.124121E-01 -0.969541E-01 -0.537239E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.145234E-04 -0.478114E-05 -0.260610E-03 + Hartree pot. SCF incomplete : 0.683047E-06 0.708709E-06 -0.168922E-06 + Pulay + GGA : 0.123201E-01 0.968226E-01 0.537100E+00 + Van der Waals : 0.515160E-05 0.144534E-03 0.264806E-03 + ---------------------------------------------------------------- + Total forces( 318) : -0.100629E-03 0.893888E-05 -0.134341E-03 + atom # 319 + Hellmann-Feynman : 0.155055E-01 -0.111743E+00 0.151860E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.849868E-05 -0.165273E-04 -0.129163E-03 + Hartree pot. SCF incomplete : -0.691308E-06 -0.572639E-06 -0.209861E-05 + Pulay + GGA : -0.156011E-01 0.111586E+00 -0.151992E+00 + Van der Waals : -0.225283E-04 0.193146E-03 0.210164E-03 + ---------------------------------------------------------------- + Total forces( 319) : -0.110332E-03 0.186781E-04 -0.527206E-04 + atom # 320 + Hellmann-Feynman : 0.314668E-01 0.181117E-01 -0.141274E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.284020E-04 0.549550E-04 0.667219E-02 + Hartree pot. SCF incomplete : -0.259312E-05 -0.147297E-05 -0.749681E-05 + Pulay + GGA : -0.310784E-01 -0.178849E-01 0.142091E+02 + Van der Waals : -0.313298E-03 -0.204356E-03 -0.883747E-01 + ---------------------------------------------------------------- + Total forces( 320) : 0.100845E-03 0.759307E-04 -0.347586E-04 + atom # 321 + Hellmann-Feynman : 0.625978E-01 0.784675E-01 0.244174E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.432753E-04 0.832965E-04 0.206714E-02 + Hartree pot. SCF incomplete : 0.300722E-06 0.108448E-05 0.952331E-06 + Pulay + GGA : -0.625846E-01 -0.784207E-01 -0.248972E+00 + Van der Waals : -0.100732E-03 -0.942056E-05 0.280358E-02 + ---------------------------------------------------------------- + Total forces( 321) : -0.439688E-04 0.121784E-03 0.745850E-04 + atom # 322 + Hellmann-Feynman : 0.702592E-01 0.721046E-01 -0.211084E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119613E-02 0.417945E-03 -0.698239E-02 + Hartree pot. SCF incomplete : 0.510579E-06 -0.743466E-06 -0.166180E-05 + Pulay + GGA : -0.687449E-01 -0.724664E-01 0.217572E+01 + Van der Waals : -0.206477E-03 0.689620E-04 -0.580051E-01 + ---------------------------------------------------------------- + Total forces( 322) : 0.112197E-03 0.124379E-03 -0.112515E-03 + atom # 323 + Hellmann-Feynman : -0.154767E-01 -0.640703E-02 0.191203E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132015E-03 -0.203301E-03 0.534241E-02 + Hartree pot. SCF incomplete : 0.500340E-06 -0.163030E-05 0.550114E-05 + Pulay + GGA : 0.151827E-01 0.675911E-02 -0.192077E+01 + Van der Waals : 0.490176E-04 -0.133128E-04 0.586126E-01 + ---------------------------------------------------------------- + Total forces( 323) : -0.112434E-03 0.133843E-03 0.552208E-01 + atom # 324 + Hellmann-Feynman : -0.127490E+00 -0.447822E-01 0.143623E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.648829E-03 0.285536E-03 -0.201572E-02 + Hartree pot. SCF incomplete : -0.156882E-05 0.584579E-06 -0.101215E-04 + Pulay + GGA : 0.122101E+00 0.437447E-01 -0.144282E+02 + Van der Waals : -0.102078E-03 -0.464270E-05 0.884820E-01 + ---------------------------------------------------------------- + Total forces( 324) : -0.484402E-02 -0.756078E-03 0.205325E-01 + atom # 325 + Hellmann-Feynman : 0.465429E-01 -0.401582E-01 -0.145501E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189198E-06 -0.866561E-05 -0.801431E-04 + Hartree pot. SCF incomplete : 0.548803E-05 -0.291786E-05 0.102850E-05 + Pulay + GGA : -0.465548E-01 0.401736E-01 0.145376E+00 + Van der Waals : -0.324662E-04 0.445917E-04 0.199269E-03 + ---------------------------------------------------------------- + Total forces( 325) : -0.387111E-04 0.483222E-04 -0.539332E-05 + atom # 326 + Hellmann-Feynman : -0.201718E-01 -0.673032E-01 -0.156670E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.540551E-05 0.166760E-05 -0.154500E-02 + Hartree pot. SCF incomplete : -0.104274E-05 0.461908E-06 0.641418E-05 + Pulay + GGA : 0.202808E-01 0.647491E-01 0.129802E+00 + Van der Waals : 0.119164E-05 0.130039E-05 -0.328470E-02 + ---------------------------------------------------------------- + Total forces( 326) : 0.103691E-03 -0.255065E-02 -0.316912E-01 + atom # 327 + Hellmann-Feynman : -0.574911E-01 -0.285313E-01 -0.667457E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.871910E-06 0.364454E-05 0.225714E-05 + Hartree pot. SCF incomplete : -0.358622E-06 -0.227900E-07 0.213838E-05 + Pulay + GGA : 0.569885E-01 0.267701E-01 0.625434E+00 + Van der Waals : 0.481662E-05 0.963364E-05 -0.486635E-03 + ---------------------------------------------------------------- + Total forces( 327) : -0.497305E-03 -0.174798E-02 -0.425053E-01 + atom # 328 + Hellmann-Feynman : -0.441179E-02 -0.350947E-01 0.537084E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.171237E-04 -0.987003E-05 0.880841E-04 + Hartree pot. SCF incomplete : -0.205506E-05 0.263451E-05 0.202221E-08 + Pulay + GGA : 0.430264E-02 0.351408E-01 -0.536701E+00 + Van der Waals : 0.470324E-04 -0.485446E-04 -0.437667E-03 + ---------------------------------------------------------------- + Total forces( 328) : -0.812923E-04 -0.963764E-05 0.329398E-04 + atom # 329 + Hellmann-Feynman : -0.833913E-03 -0.641743E-02 0.463950E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.437522E-05 -0.423096E-05 0.209510E-03 + Hartree pot. SCF incomplete : -0.493791E-05 0.851860E-05 0.654975E-05 + Pulay + GGA : 0.787177E-03 0.640190E-02 -0.464076E+00 + Van der Waals : 0.878497E-05 0.293404E-04 -0.248104E-03 + ---------------------------------------------------------------- + Total forces( 329) : -0.472646E-04 0.181010E-04 -0.158563E-03 + atom # 330 + Hellmann-Feynman : -0.536412E-01 0.273076E-01 -0.454244E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.162030E-05 0.481172E-05 -0.120501E-03 + Hartree pot. SCF incomplete : -0.173074E-05 0.189605E-05 -0.711334E-06 + Pulay + GGA : 0.534535E-01 -0.273125E-01 0.453857E+00 + Van der Waals : 0.421659E-04 -0.315813E-04 0.376665E-03 + ---------------------------------------------------------------- + Total forces( 330) : -0.145601E-03 -0.298165E-04 -0.130801E-03 + atom # 331 + Hellmann-Feynman : 0.122586E+00 -0.684639E-02 0.592688E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.622671E-05 -0.774335E-05 0.255625E-03 + Hartree pot. SCF incomplete : -0.554210E-06 -0.387987E-07 0.145578E-05 + Pulay + GGA : -0.122511E+00 0.672213E-02 -0.593325E+00 + Van der Waals : -0.120393E-03 -0.487164E-04 0.300285E-03 + ---------------------------------------------------------------- + Total forces( 331) : -0.402205E-04 -0.180754E-03 -0.792034E-04 + atom # 332 + Hellmann-Feynman : -0.901939E-01 0.378659E-01 -0.537228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.113729E-04 -0.113133E-04 -0.261158E-03 + Hartree pot. SCF incomplete : 0.960437E-06 0.250577E-06 -0.165132E-06 + Pulay + GGA : 0.900307E-01 -0.378731E-01 0.537088E+00 + Van der Waals : 0.122638E-03 -0.588589E-04 0.268619E-03 + ---------------------------------------------------------------- + Total forces( 332) : -0.509220E-04 -0.771389E-04 -0.133377E-03 + atom # 333 + Hellmann-Feynman : -0.892569E-01 0.694021E-01 0.151807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.983359E-05 0.141831E-04 -0.130012E-03 + Hartree pot. SCF incomplete : -0.880559E-06 -0.327588E-06 -0.207454E-05 + Pulay + GGA : 0.890626E-01 -0.694049E-01 -0.151948E+00 + Van der Waals : 0.156029E-03 -0.962506E-04 0.220558E-03 + ---------------------------------------------------------------- + Total forces( 333) : -0.489263E-04 -0.851781E-04 -0.531054E-04 + atom # 334 + Hellmann-Feynman : 0.101025E+00 0.332799E-01 -0.141889E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.264118E-04 0.121702E-03 0.634124E-02 + Hartree pot. SCF incomplete : -0.306022E-06 -0.101437E-05 -0.808083E-05 + Pulay + GGA : -0.100686E+00 -0.334360E-01 0.142712E+02 + Van der Waals : -0.325717E-03 -0.153126E-03 -0.885026E-01 + ---------------------------------------------------------------- + Total forces( 334) : 0.395599E-04 -0.188520E-03 0.104311E-03 + atom # 335 + Hellmann-Feynman : 0.994201E-01 0.150143E-01 0.244142E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.942868E-04 -0.212158E-05 0.206708E-02 + Hartree pot. SCF incomplete : 0.106418E-05 -0.268681E-06 0.934378E-06 + Pulay + GGA : -0.993894E-01 -0.150111E-01 -0.248930E+00 + Van der Waals : -0.566792E-04 -0.755132E-04 0.279816E-02 + ---------------------------------------------------------------- + Total forces( 335) : 0.694065E-04 -0.747470E-04 0.783995E-04 + atom # 336 + Hellmann-Feynman : 0.978257E-01 0.245382E-01 -0.211076E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.256742E-03 -0.121636E-02 -0.696544E-02 + Hartree pot. SCF incomplete : -0.405283E-06 0.841903E-06 -0.162998E-05 + Pulay + GGA : -0.973369E-01 -0.231265E-01 0.217560E+01 + Van der Waals : -0.799127E-04 -0.139707E-03 -0.579946E-01 + ---------------------------------------------------------------- + Total forces( 336) : 0.151717E-03 0.564398E-04 -0.116946E-03 + atom # 337 + Hellmann-Feynman : -0.821549E-01 -0.163253E-01 0.190605E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.298038E-03 -0.258896E-03 0.524449E-02 + Hartree pot. SCF incomplete : -0.918175E-06 0.147269E-06 0.493492E-05 + Pulay + GGA : 0.783183E-01 0.166202E-01 -0.191616E+01 + Van der Waals : 0.486996E-04 -0.108262E-04 0.585819E-01 + ---------------------------------------------------------------- + Total forces( 337) : -0.349078E-02 0.253714E-04 0.537229E-01 + atom # 338 + Hellmann-Feynman : -0.150290E+00 -0.210213E-01 0.144425E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.708824E-03 -0.209597E-03 -0.123452E-02 + Hartree pot. SCF incomplete : -0.204832E-05 0.113373E-06 -0.103350E-04 + Pulay + GGA : 0.143376E+00 0.205666E-01 -0.145044E+02 + Van der Waals : -0.105920E-03 0.330220E-04 0.885252E-01 + ---------------------------------------------------------------- + Total forces( 338) : -0.631346E-02 -0.631122E-03 0.253548E-01 + atom # 339 + Hellmann-Feynman : -0.260461E-02 -0.619089E-01 -0.198375E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.110413E-05 0.152188E-04 -0.100572E-03 + Hartree pot. SCF incomplete : 0.661581E-05 -0.350184E-05 0.528871E-06 + Pulay + GGA : 0.251549E-02 0.619564E-01 0.198270E+00 + Van der Waals : 0.129772E-04 -0.183743E-05 0.306635E-03 + ---------------------------------------------------------------- + Total forces( 339) : -0.684243E-04 0.574301E-04 0.101254E-03 + atom # 340 + Hellmann-Feynman : -0.560697E-01 -0.281071E-02 -0.206672E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246970E-04 0.167000E-04 -0.153359E-02 + Hartree pot. SCF incomplete : -0.715636E-06 -0.154314E-06 0.645038E-05 + Pulay + GGA : 0.543208E-01 0.324784E-02 0.176318E+00 + Van der Waals : -0.726772E-05 -0.301025E-05 -0.326932E-02 + ---------------------------------------------------------------- + Total forces( 340) : -0.178152E-02 0.450671E-03 -0.351510E-01 + atom # 341 + Hellmann-Feynman : -0.538356E-01 -0.117297E-01 -0.646511E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.262209E-04 0.130049E-04 -0.500348E-05 + Hartree pot. SCF incomplete : -0.687156E-06 -0.289271E-06 0.323689E-05 + Pulay + GGA : 0.521973E-01 0.109585E-01 0.605222E+00 + Van der Waals : 0.570543E-05 -0.573918E-05 -0.501774E-03 + ---------------------------------------------------------------- + Total forces( 341) : -0.165950E-02 -0.764306E-03 -0.417924E-01 + atom # 342 + Hellmann-Feynman : -0.732224E-02 -0.476725E-01 0.436201E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.634514E-05 0.665662E-05 0.119919E-03 + Hartree pot. SCF incomplete : -0.170983E-05 0.515438E-07 -0.642967E-06 + Pulay + GGA : 0.718171E-02 0.476887E-01 -0.435671E+00 + Van der Waals : 0.584652E-04 -0.717464E-05 -0.375408E-03 + ---------------------------------------------------------------- + Total forces( 342) : -0.774241E-04 0.157786E-04 0.273453E-03 + atom # 343 + Hellmann-Feynman : 0.116431E-01 -0.980030E-02 0.453114E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.119722E-04 0.113085E-04 0.174093E-03 + Hartree pot. SCF incomplete : 0.560647E-05 -0.215568E-05 0.501033E-05 + Pulay + GGA : -0.117749E-01 0.988099E-02 -0.453091E+00 + Van der Waals : 0.416289E-05 -0.455134E-04 -0.157131E-03 + ---------------------------------------------------------------- + Total forces( 343) : -0.110085E-03 0.443230E-04 0.445987E-04 + atom # 344 + Hellmann-Feynman : 0.162161E-01 -0.636212E-01 -0.486517E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.801135E-05 0.115915E-04 -0.122653E-03 + Hartree pot. SCF incomplete : -0.377154E-05 0.176901E-05 -0.515387E-06 + Pulay + GGA : -0.163749E-01 0.636009E-01 0.486214E+00 + Van der Waals : 0.171692E-04 0.331025E-04 0.406214E-03 + ---------------------------------------------------------------- + Total forces( 344) : -0.137341E-03 0.261924E-04 -0.201153E-04 + atom # 345 + Hellmann-Feynman : 0.748564E-01 -0.999926E-02 0.755755E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.236569E-04 -0.117383E-04 0.229397E-03 + Hartree pot. SCF incomplete : -0.202869E-05 0.376427E-06 0.190762E-05 + Pulay + GGA : -0.749722E-01 0.100160E-01 -0.756383E+00 + Van der Waals : 0.704886E-04 -0.682429E-04 0.276614E-03 + ---------------------------------------------------------------- + Total forces( 345) : -0.710163E-04 -0.629010E-04 -0.119894E-03 + atom # 346 + Hellmann-Feynman : -0.530097E-01 -0.206925E-01 -0.490946E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115068E-04 -0.124203E-05 -0.230154E-03 + Hartree pot. SCF incomplete : -0.354418E-06 0.133404E-06 -0.663431E-06 + Pulay + GGA : 0.527770E-01 0.207130E-01 0.490969E+00 + Van der Waals : 0.119042E-03 -0.918076E-04 0.249870E-03 + ---------------------------------------------------------------- + Total forces( 346) : -0.102565E-03 -0.724466E-04 0.420141E-04 + atom # 347 + Hellmann-Feynman : 0.444030E-02 -0.275066E-01 0.182419E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.124484E-04 -0.112708E-05 -0.173559E-03 + Hartree pot. SCF incomplete : -0.555422E-06 0.790930E-06 -0.315803E-05 + Pulay + GGA : -0.453392E-02 0.275330E-01 -0.182707E+00 + Van der Waals : 0.118621E-03 -0.877270E-04 0.187210E-03 + ---------------------------------------------------------------- + Total forces( 347) : 0.120066E-04 -0.617388E-04 -0.277292E-03 + atom # 348 + Hellmann-Feynman : 0.112827E+00 -0.571702E-01 -0.142298E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.123524E-03 -0.157118E-02 0.909496E-02 + Hartree pot. SCF incomplete : -0.239999E-05 -0.826778E-06 -0.612519E-05 + Pulay + GGA : -0.113747E+00 0.588365E-01 0.143082E+02 + Van der Waals : 0.630653E-03 -0.153877E-03 -0.878551E-01 + ---------------------------------------------------------------- + Total forces( 348) : -0.168135E-03 -0.596035E-04 -0.324025E-03 + atom # 349 + Hellmann-Feynman : 0.204003E+00 0.106407E-01 0.266485E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.117277E-04 0.155210E-04 0.184219E-02 + Hartree pot. SCF incomplete : 0.897115E-06 -0.433450E-07 0.153781E-05 + Pulay + GGA : -0.203823E+00 -0.106582E-01 -0.271233E+00 + Van der Waals : -0.199246E-03 -0.132538E-03 0.246025E-02 + ---------------------------------------------------------------- + Total forces( 349) : -0.297363E-04 -0.134592E-03 -0.444323E-03 + atom # 350 + Hellmann-Feynman : 0.247130E+00 -0.269419E-01 -0.198284E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.574984E-03 -0.181991E-02 -0.845428E-02 + Hartree pot. SCF incomplete : -0.954437E-07 -0.122906E-05 -0.157488E-05 + Pulay + GGA : -0.248214E+00 0.292340E-01 0.204760E+01 + Van der Waals : 0.330591E-03 -0.427277E-03 -0.572784E-01 + ---------------------------------------------------------------- + Total forces( 350) : -0.178644E-03 0.436646E-04 -0.970517E-03 + atom # 351 + Hellmann-Feynman : 0.599518E-02 -0.335862E-02 0.181900E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145114E-03 -0.102611E-03 0.546503E-02 + Hartree pot. SCF incomplete : 0.546085E-07 0.226277E-06 0.426775E-05 + Pulay + GGA : -0.708154E-02 0.398660E-02 -0.182859E+01 + Van der Waals : 0.382879E-04 -0.213298E-04 0.586250E-01 + ---------------------------------------------------------------- + Total forces( 351) : -0.902909E-03 0.504264E-03 0.545080E-01 + atom # 352 + Hellmann-Feynman : -0.839507E-01 0.484964E-01 0.144351E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.433284E-03 -0.290456E-03 -0.232310E-02 + Hartree pot. SCF incomplete : -0.889547E-06 -0.107474E-06 -0.108036E-04 + Pulay + GGA : 0.798573E-01 -0.461314E-01 -0.144967E+02 + Van der Waals : -0.784382E-04 0.454262E-04 0.884704E-01 + ---------------------------------------------------------------- + Total forces( 352) : -0.373946E-02 0.211988E-02 0.245453E-01 + atom # 353 + Hellmann-Feynman : -0.302120E-02 0.171840E-02 -0.156926E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.231404E-05 0.197260E-05 -0.798518E-04 + Hartree pot. SCF incomplete : 0.777703E-05 0.325135E-05 -0.208952E-05 + Pulay + GGA : 0.296397E-02 -0.169116E-02 0.157001E+00 + Van der Waals : 0.128577E-04 -0.747511E-05 0.207625E-03 + ---------------------------------------------------------------- + Total forces( 353) : -0.389092E-04 0.249926E-04 0.199801E-03 + atom # 354 + Hellmann-Feynman : -0.440032E-01 -0.323446E-01 -0.239310E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.116135E-04 -0.160162E-04 -0.152287E-02 + Hartree pot. SCF incomplete : -0.342931E-06 -0.199063E-06 0.600866E-05 + Pulay + GGA : 0.416372E-01 0.313032E-01 0.209098E+00 + Van der Waals : 0.491849E-05 -0.566698E-05 -0.327776E-02 + ---------------------------------------------------------------- + Total forces( 354) : -0.234979E-02 -0.106321E-02 -0.350069E-01 + atom # 355 + Hellmann-Feynman : 0.302889E-01 -0.175486E-01 -0.646202E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.658326E-05 -0.247245E-05 0.103110E-06 + Hartree pot. SCF incomplete : -0.298543E-05 -0.217230E-06 0.640080E-05 + Pulay + GGA : -0.294825E-01 0.170685E-01 0.603504E+00 + Van der Waals : -0.101037E-04 0.570212E-05 -0.518055E-03 + ---------------------------------------------------------------- + Total forces( 355) : 0.799927E-03 -0.477059E-03 -0.432098E-01 + atom # 356 + Hellmann-Feynman : 0.791920E-01 -0.455975E-01 0.437318E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590335E-05 -0.394013E-05 0.730484E-04 + Hartree pot. SCF incomplete : -0.670253E-05 -0.201578E-05 -0.704766E-05 + Pulay + GGA : -0.791736E-01 0.456049E-01 -0.436317E+00 + Van der Waals : -0.430570E-04 0.287917E-04 -0.367323E-03 + ---------------------------------------------------------------- + Total forces( 356) : -0.253974E-04 0.302173E-04 0.699685E-03 + atom # 357 + Hellmann-Feynman : -0.137395E-02 -0.410949E-01 0.472878E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.894735E-05 -0.118085E-04 0.187871E-03 + Hartree pot. SCF incomplete : -0.117202E-05 0.127031E-05 0.725897E-05 + Pulay + GGA : 0.129077E-02 0.411635E-01 -0.472517E+00 + Van der Waals : 0.277822E-04 0.121427E-04 -0.238113E-03 + ---------------------------------------------------------------- + Total forces( 357) : -0.476217E-04 0.702059E-04 0.317892E-03 + atom # 358 + Hellmann-Feynman : -0.109943E-01 0.612829E-02 -0.394247E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.149046E-04 -0.900662E-05 -0.112427E-03 + Hartree pot. SCF incomplete : 0.449475E-05 0.352477E-05 0.242051E-05 + Pulay + GGA : 0.108565E-01 -0.605313E-02 0.394397E+00 + Van der Waals : 0.566405E-04 -0.290065E-04 0.361738E-03 + ---------------------------------------------------------------- + Total forces( 358) : -0.617338E-04 0.406712E-04 0.402216E-03 + atom # 359 + Hellmann-Feynman : -0.882287E-02 0.496624E-02 0.617881E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.405435E-05 0.447426E-05 0.365969E-03 + Hartree pot. SCF incomplete : 0.947577E-07 -0.231694E-06 0.833850E-06 + Pulay + GGA : 0.884851E-02 -0.498219E-02 -0.617719E+00 + Van der Waals : 0.532779E-05 0.939618E-05 0.304951E-03 + ---------------------------------------------------------------- + Total forces( 359) : 0.270101E-04 -0.231312E-05 0.833175E-03 + atom # 360 + Hellmann-Feynman : -0.595182E-02 -0.253401E-01 -0.424057E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.527690E-05 0.124566E-04 -0.238867E-03 + Hartree pot. SCF incomplete : 0.192275E-06 -0.278106E-06 0.572702E-06 + Pulay + GGA : 0.590110E-02 0.253575E-01 0.424711E+00 + Van der Waals : 0.353268E-04 -0.298845E-04 0.186144E-03 + ---------------------------------------------------------------- + Total forces( 360) : -0.992940E-05 -0.369977E-06 0.601627E-03 + atom # 361 + Hellmann-Feynman : 0.341536E-01 -0.197671E-01 0.133515E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.271715E-05 -0.252957E-05 -0.200729E-03 + Hartree pot. SCF incomplete : 0.337492E-06 0.493388E-06 -0.900885E-06 + Pulay + GGA : -0.341326E-01 0.197661E-01 -0.133024E+00 + Van der Waals : -0.294377E-04 0.211560E-04 0.818968E-04 + ---------------------------------------------------------------- + Total forces( 361) : -0.544937E-05 0.180596E-04 0.371123E-03 + atom # 362 + Hellmann-Feynman : 0.766822E-01 -0.445086E-01 -0.144222E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.456917E-03 -0.225632E-03 0.570756E-02 + Hartree pot. SCF incomplete : 0.515412E-06 -0.360886E-06 -0.979755E-05 + Pulay + GGA : -0.769403E-01 0.446366E-01 0.145055E+02 + Van der Waals : -0.164429E-03 0.909304E-04 -0.885738E-01 + ---------------------------------------------------------------- + Total forces( 362) : 0.349382E-04 -0.707798E-05 0.414116E-03 + atom # 363 + Hellmann-Feynman : 0.587715E-01 -0.382363E-01 0.241311E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.392002E-04 0.279901E-04 0.204511E-02 + Hartree pot. SCF incomplete : 0.111767E-05 -0.217659E-07 -0.260847E-07 + Pulay + GGA : -0.587417E-01 0.380292E-01 -0.245642E+00 + Van der Waals : -0.117874E-03 0.656580E-04 0.272881E-02 + ---------------------------------------------------------------- + Total forces( 363) : -0.477062E-04 -0.113487E-03 0.443215E-03 + atom # 364 + Hellmann-Feynman : 0.404818E-01 -0.237052E-01 -0.184170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115079E-02 -0.642221E-03 -0.746824E-02 + Hartree pot. SCF incomplete : -0.662407E-06 0.640764E-06 -0.197129E-05 + Pulay + GGA : -0.413483E-01 0.241944E-01 0.190753E+01 + Van der Waals : -0.234723E-03 0.142221E-03 -0.583224E-01 + ---------------------------------------------------------------- + Total forces( 364) : 0.489201E-04 -0.101273E-04 0.427067E-04 + atom # 365 + Hellmann-Feynman : 0.649058E-05 0.713165E-02 0.181892E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174089E-07 0.148907E-03 0.546535E-02 + Hartree pot. SCF incomplete : 0.285329E-06 -0.929042E-07 0.427191E-05 + Pulay + GGA : -0.703030E-05 -0.838986E-02 -0.182851E+01 + Van der Waals : 0.404062E-04 -0.245757E-04 0.586273E-01 + ---------------------------------------------------------------- + Total forces( 365) : 0.401344E-04 -0.113398E-02 0.545045E-01 + atom # 366 + Hellmann-Feynman : 0.252137E-01 0.145678E-01 0.144085E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201803E-03 0.752465E-04 -0.304432E-02 + Hartree pot. SCF incomplete : 0.533939E-06 0.287528E-06 -0.112977E-04 + Pulay + GGA : -0.249834E-01 -0.144394E-01 -0.144710E+02 + Van der Waals : -0.462427E-04 0.147587E-04 0.884430E-01 + ---------------------------------------------------------------- + Total forces( 366) : 0.386467E-03 0.218657E-03 0.229111E-01 + atom # 367 + Hellmann-Feynman : -0.269078E-04 -0.356136E-02 -0.156748E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.193519E-08 -0.188440E-05 -0.798500E-04 + Hartree pot. SCF incomplete : 0.613830E-05 0.532954E-05 -0.202452E-05 + Pulay + GGA : 0.199915E-04 0.350245E-02 0.156821E+00 + Van der Waals : -0.413406E-07 0.142671E-04 0.206946E-03 + ---------------------------------------------------------------- + Total forces( 367) : -0.817471E-06 -0.412002E-04 0.198604E-03 + atom # 368 + Hellmann-Feynman : 0.115494E-04 0.858423E-04 -0.227663E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.497705E-08 0.251845E-06 -0.150925E-02 + Hartree pot. SCF incomplete : -0.648856E-06 -0.377438E-06 0.676353E-05 + Pulay + GGA : -0.113063E-04 -0.127191E-03 0.200656E+00 + Van der Waals : 0.115810E-06 -0.619321E-07 -0.329710E-02 + ---------------------------------------------------------------- + Total forces( 368) : -0.294980E-06 -0.415365E-04 -0.318067E-01 + atom # 369 + Hellmann-Feynman : 0.508746E-01 0.294032E-01 -0.614601E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.349293E-05 -0.669822E-06 -0.520731E-05 + Hartree pot. SCF incomplete : -0.348850E-05 -0.203387E-05 0.751007E-05 + Pulay + GGA : -0.498115E-01 -0.287968E-01 0.575981E+00 + Van der Waals : 0.755884E-05 0.438905E-05 -0.467106E-03 + ---------------------------------------------------------------- + Total forces( 369) : 0.106368E-02 0.608024E-03 -0.390843E-01 + atom # 370 + Hellmann-Feynman : 0.155654E-04 0.914379E-01 0.437370E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603192E-07 0.691565E-05 0.738651E-04 + Hartree pot. SCF incomplete : -0.508705E-05 -0.476486E-05 -0.699172E-05 + Pulay + GGA : -0.645750E-05 -0.914042E-01 -0.436366E+00 + Van der Waals : 0.220044E-05 -0.568402E-04 -0.368051E-03 + ---------------------------------------------------------------- + Total forces( 370) : 0.616098E-05 -0.210162E-04 0.702257E-03 + atom # 371 + Hellmann-Feynman : 0.455672E-05 0.989189E-04 0.369090E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.246549E-07 0.317385E-06 0.180706E-03 + Hartree pot. SCF incomplete : 0.105783E-04 0.355548E-05 0.567171E-05 + Pulay + GGA : -0.162516E-04 -0.977007E-04 -0.368690E+00 + Van der Waals : -0.215330E-06 -0.102700E-05 -0.151255E-03 + ---------------------------------------------------------------- + Total forces( 371) : -0.135651E-05 0.406409E-05 0.434734E-03 + atom # 372 + Hellmann-Feynman : 0.127164E-01 0.735697E-02 -0.387529E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.984269E-05 -0.572561E-05 -0.127442E-03 + Hartree pot. SCF incomplete : 0.876084E-05 0.500412E-05 0.475061E-05 + Pulay + GGA : -0.128083E-01 -0.740051E-02 0.387885E+00 + Van der Waals : 0.528369E-04 0.290236E-04 0.352472E-03 + ---------------------------------------------------------------- + Total forces( 372) : -0.401306E-04 -0.152385E-04 0.585862E-03 + atom # 373 + Hellmann-Feynman : -0.414117E-06 -0.101673E-01 0.617807E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508857E-07 -0.458240E-05 0.364988E-03 + Hartree pot. SCF incomplete : -0.153174E-06 0.211908E-06 0.837022E-06 + Pulay + GGA : 0.345609E-05 0.102128E-01 -0.617657E+00 + Van der Waals : -0.169440E-05 -0.124902E-06 0.315868E-03 + ---------------------------------------------------------------- + Total forces( 373) : 0.114352E-05 0.409361E-04 0.831867E-03 + atom # 374 + Hellmann-Feynman : -0.195472E-04 -0.852344E-04 -0.384815E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.341368E-07 -0.579797E-06 -0.215617E-03 + Hartree pot. SCF incomplete : 0.442748E-06 0.254879E-06 0.123376E-05 + Pulay + GGA : 0.222491E-04 0.958755E-04 0.385675E+00 + Van der Waals : 0.908378E-06 0.335056E-05 0.258579E-03 + ---------------------------------------------------------------- + Total forces( 374) : 0.401897E-05 0.136668E-04 0.904309E-03 + atom # 375 + Hellmann-Feynman : 0.176971E-01 0.100624E-01 0.140809E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144192E-04 -0.930843E-05 -0.129409E-03 + Hartree pot. SCF incomplete : -0.515604E-06 -0.312715E-06 0.503607E-06 + Pulay + GGA : -0.176621E-01 -0.100278E-01 -0.139927E+00 + Van der Waals : -0.234930E-05 -0.198985E-05 0.103688E-03 + ---------------------------------------------------------------- + Total forces( 375) : 0.177504E-04 0.229953E-04 0.856503E-03 + atom # 376 + Hellmann-Feynman : -0.112381E-03 0.886256E-01 -0.144224E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.784253E-07 0.569832E-03 0.571102E-02 + Hartree pot. SCF incomplete : -0.461172E-07 0.607693E-06 -0.976227E-05 + Pulay + GGA : 0.454334E-04 -0.888550E-01 0.145057E+02 + Van der Waals : 0.657893E-04 -0.282639E-03 -0.885570E-01 + ---------------------------------------------------------------- + Total forces( 376) : -0.112577E-05 0.583994E-04 0.417706E-03 + atom # 377 + Hellmann-Feynman : -0.991329E-05 -0.227378E-03 0.330554E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.224663E-06 0.300958E-05 0.208674E-02 + Hartree pot. SCF incomplete : 0.155977E-06 0.724248E-07 -0.448511E-06 + Pulay + GGA : 0.120594E-04 0.220351E-03 -0.334397E+00 + Van der Waals : 0.111091E-05 0.153652E-04 0.274184E-02 + ---------------------------------------------------------------- + Total forces( 377) : 0.318836E-05 0.114197E-04 0.985027E-03 + atom # 378 + Hellmann-Feynman : 0.108771E-01 0.596297E-02 -0.179250E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189892E-03 0.125981E-03 -0.654861E-02 + Hartree pot. SCF incomplete : 0.271632E-06 0.143407E-06 0.416403E-06 + Pulay + GGA : -0.107540E-01 -0.595696E-02 0.185806E+01 + Van der Waals : -0.184880E-03 -0.421367E-04 -0.581286E-01 + ---------------------------------------------------------------- + Total forces( 378) : 0.128477E-03 0.899941E-04 0.885102E-03 + atom # 379 + Hellmann-Feynman : -0.554017E-01 -0.626972E-01 0.190621E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.590100E-04 0.359139E-03 0.524394E-02 + Hartree pot. SCF incomplete : -0.379953E-06 -0.838187E-06 0.488347E-05 + Pulay + GGA : 0.537352E-01 0.592262E-01 -0.191632E+01 + Van der Waals : 0.550709E-04 -0.203332E-04 0.585855E-01 + ---------------------------------------------------------------- + Total forces( 379) : -0.167079E-02 -0.313308E-02 0.537256E-01 + atom # 380 + Hellmann-Feynman : -0.213850E-04 -0.966228E-01 0.144354E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.296160E-07 0.459140E-03 -0.232268E-02 + Hartree pot. SCF incomplete : -0.541664E-06 -0.687365E-06 -0.108610E-04 + Pulay + GGA : 0.219246E-04 0.918923E-01 -0.144969E+02 + Van der Waals : -0.359281E-04 -0.261339E-04 0.884687E-01 + ---------------------------------------------------------------- + Total forces( 380) : -0.359006E-04 -0.429823E-02 0.245550E-01 + atom # 381 + Hellmann-Feynman : -0.551327E-01 0.287108E-01 -0.198335E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.130214E-04 -0.522698E-05 -0.100544E-03 + Hartree pot. SCF incomplete : 0.241039E-06 0.753971E-05 0.470834E-06 + Pulay + GGA : 0.551294E-01 -0.288098E-01 0.198229E+00 + Van der Waals : 0.388435E-05 0.129068E-04 0.305918E-03 + ---------------------------------------------------------------- + Total forces( 381) : 0.138785E-04 -0.837824E-04 0.100084E-03 + atom # 382 + Hellmann-Feynman : -0.499867E-01 -0.218584E-01 -0.239361E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.819984E-05 0.184167E-04 -0.152277E-02 + Hartree pot. SCF incomplete : -0.314790E-06 -0.200369E-06 0.607096E-05 + Pulay + GGA : 0.479355E-01 0.202675E-01 0.209145E+00 + Van der Waals : -0.244209E-05 0.734005E-05 -0.327905E-02 + ---------------------------------------------------------------- + Total forces( 382) : -0.206211E-02 -0.156533E-02 -0.350117E-01 + atom # 383 + Hellmann-Feynman : -0.180546E-04 0.351653E-01 -0.646288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.681050E-08 0.903893E-05 0.198933E-06 + Hartree pot. SCF incomplete : -0.162909E-05 -0.247285E-05 0.646314E-05 + Pulay + GGA : 0.175482E-04 -0.342372E-01 0.603589E+00 + Van der Waals : -0.286683E-06 -0.101668E-04 -0.518506E-03 + ---------------------------------------------------------------- + Total forces( 383) : -0.242893E-05 0.924570E-03 -0.432112E-01 + atom # 384 + Hellmann-Feynman : -0.450813E-01 0.174852E-01 0.436177E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.922469E-05 0.310237E-05 0.121095E-03 + Hartree pot. SCF incomplete : -0.759383E-06 -0.149576E-05 -0.674009E-06 + Pulay + GGA : 0.450190E-01 -0.175995E-01 -0.435644E+00 + Van der Waals : 0.199707E-04 0.533349E-04 -0.379523E-03 + ---------------------------------------------------------------- + Total forces( 384) : -0.338573E-04 -0.593584E-04 0.274528E-03 + atom # 385 + Hellmann-Feynman : -0.363455E-01 0.194145E-01 0.472823E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.593751E-05 0.141255E-04 0.188127E-03 + Hartree pot. SCF incomplete : 0.713055E-06 -0.382815E-06 0.720826E-05 + Pulay + GGA : 0.363600E-01 -0.195143E-01 -0.472461E+00 + Van der Waals : 0.227243E-04 0.170129E-04 -0.238905E-03 + ---------------------------------------------------------------- + Total forces( 385) : 0.319482E-04 -0.690465E-04 0.318154E-03 + atom # 386 + Hellmann-Feynman : -0.310671E-04 -0.127742E-01 -0.394277E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.115929E-07 0.177803E-04 -0.111856E-03 + Hartree pot. SCF incomplete : 0.531457E-05 0.210853E-05 0.244334E-05 + Pulay + GGA : 0.237908E-04 0.126324E-01 0.394431E+00 + Van der Waals : -0.212456E-06 0.605653E-04 0.358359E-03 + ---------------------------------------------------------------- + Total forces( 386) : -0.216256E-05 -0.612648E-04 0.403281E-03 + atom # 387 + Hellmann-Feynman : 0.287966E-01 0.698365E-01 0.755724E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.227772E-04 -0.135981E-04 0.229144E-03 + Hartree pot. SCF incomplete : -0.679572E-06 -0.200013E-05 0.186435E-05 + Pulay + GGA : -0.288482E-01 -0.698673E-01 -0.756348E+00 + Van der Waals : -0.295325E-04 0.400550E-04 0.281536E-03 + ---------------------------------------------------------------- + Total forces( 387) : -0.104591E-03 -0.629963E-05 -0.112045E-03 + atom # 388 + Hellmann-Feynman : -0.250075E-01 0.758267E-02 -0.424037E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138077E-04 -0.225620E-05 -0.239120E-03 + Hartree pot. SCF incomplete : -0.192070E-06 0.319234E-06 0.605484E-06 + Pulay + GGA : 0.249919E-01 -0.760610E-02 0.424695E+00 + Van der Waals : -0.978519E-05 0.352966E-04 0.185732E-03 + ---------------------------------------------------------------- + Total forces( 388) : -0.117749E-04 0.992825E-05 0.605981E-03 + atom # 389 + Hellmann-Feynman : -0.499284E-05 0.394730E-01 0.133509E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.280007E-07 0.322064E-05 -0.200105E-03 + Hartree pot. SCF incomplete : 0.570422E-06 0.984270E-07 -0.863060E-06 + Pulay + GGA : 0.631454E-05 -0.394163E-01 -0.133024E+00 + Van der Waals : 0.586936E-06 -0.578514E-04 0.853147E-04 + ---------------------------------------------------------------- + Total forces( 389) : 0.245107E-05 0.216759E-05 0.369156E-03 + atom # 390 + Hellmann-Feynman : 0.708967E-02 0.126625E+00 -0.142299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.134930E-02 0.977004E-03 0.912085E-02 + Hartree pot. SCF incomplete : -0.191317E-05 -0.168667E-05 -0.602714E-05 + Pulay + GGA : -0.612895E-02 -0.128299E+00 0.143082E+02 + Van der Waals : 0.239870E-03 0.603630E-03 -0.877941E-01 + ---------------------------------------------------------------- + Total forces( 390) : -0.150614E-03 -0.950445E-04 -0.324313E-03 + atom # 391 + Hellmann-Feynman : -0.343072E-02 0.696814E-01 0.241401E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.399381E-04 0.205423E-04 0.204308E-02 + Hartree pot. SCF incomplete : 0.538123E-06 0.996288E-06 -0.780784E-07 + Pulay + GGA : 0.324142E-02 -0.695076E-01 -0.245722E+00 + Van der Waals : 0.124009E-04 -0.151382E-03 0.273183E-02 + ---------------------------------------------------------------- + Total forces( 391) : -0.136420E-03 0.439163E-04 0.453497E-03 + atom # 392 + Hellmann-Feynman : 0.101270E-03 0.463990E-01 -0.184170E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.504623E-06 0.133690E-02 -0.746637E-02 + Hartree pot. SCF incomplete : 0.242099E-06 -0.919444E-06 -0.197160E-05 + Pulay + GGA : -0.695109E-04 -0.474461E-01 0.190759E+01 + Van der Waals : -0.307103E-04 -0.225173E-03 -0.583695E-01 + ---------------------------------------------------------------- + Total forces( 392) : 0.179513E-05 0.637381E-04 0.500922E-04 + atom # 393 + Hellmann-Feynman : -0.474247E-01 -0.143629E+00 0.197623E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.915528E-04 0.252607E-03 0.489695E-02 + Hartree pot. SCF incomplete : 0.768324E-07 -0.280917E-06 0.779152E-05 + Pulay + GGA : 0.451005E-01 0.137527E+00 -0.198550E+01 + Van der Waals : 0.523992E-04 -0.178570E-04 0.585380E-01 + ---------------------------------------------------------------- + Total forces( 393) : -0.218014E-02 -0.586784E-02 0.541635E-01 + atom # 394 + Hellmann-Feynman : -0.932697E-01 -0.119512E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.208515E-03 0.656824E-03 -0.123449E-02 + Hartree pot. SCF incomplete : -0.939903E-06 -0.179722E-05 -0.102543E-04 + Pulay + GGA : 0.894245E-01 0.113739E+00 -0.145041E+02 + Van der Waals : -0.620581E-04 -0.404493E-04 0.885236E-01 + ---------------------------------------------------------------- + Total forces( 394) : -0.369968E-02 -0.515782E-02 0.253373E-01 + atom # 395 + Hellmann-Feynman : 0.528713E-01 -0.523956E-01 -0.107296E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.238935E-04 0.904398E-06 -0.983797E-04 + Hartree pot. SCF incomplete : 0.186552E-06 -0.599985E-06 0.445860E-05 + Pulay + GGA : -0.528609E-01 0.523197E-01 0.107165E+00 + Van der Waals : -0.167103E-04 0.256123E-04 0.220967E-03 + ---------------------------------------------------------------- + Total forces( 395) : -0.300495E-04 -0.499588E-04 -0.384311E-05 + atom # 396 + Hellmann-Feynman : -0.302834E-01 -0.470798E-01 -0.206674E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.189117E-05 -0.294316E-04 -0.153360E-02 + Hartree pot. SCF incomplete : -0.485927E-06 -0.509610E-06 0.648586E-05 + Pulay + GGA : 0.298337E-01 0.452885E-01 0.176318E+00 + Van der Waals : -0.580272E-05 -0.397267E-05 -0.327016E-02 + ---------------------------------------------------------------- + Total forces( 396) : -0.454160E-03 -0.182528E-02 -0.351537E-01 + atom # 397 + Hellmann-Feynman : -0.371081E-01 -0.406539E-01 -0.646609E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.301608E-05 -0.268971E-04 -0.462410E-05 + Hartree pot. SCF incomplete : -0.617650E-06 -0.449417E-06 0.329245E-05 + Pulay + GGA : 0.356313E-01 0.396061E-01 0.605317E+00 + Van der Waals : -0.230785E-05 0.947542E-05 -0.503170E-03 + ---------------------------------------------------------------- + Total forces( 397) : -0.148272E-02 -0.106573E-02 -0.417964E-01 + atom # 398 + Hellmann-Feynman : 0.847607E-01 -0.219292E-01 0.496885E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.351011E-05 0.486236E-05 0.114938E-03 + Hartree pot. SCF incomplete : 0.360906E-06 0.993004E-06 0.239827E-05 + Pulay + GGA : -0.848657E-01 0.217661E-01 -0.496845E+00 + Van der Waals : -0.680482E-04 0.335293E-04 -0.422658E-03 + ---------------------------------------------------------------- + Total forces( 398) : -0.176122E-03 -0.123741E-03 -0.265517E-03 + atom # 399 + Hellmann-Feynman : -0.256366E-02 0.151459E-01 0.453085E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.153346E-04 0.573049E-05 0.174032E-03 + Hartree pot. SCF incomplete : 0.911822E-06 0.613423E-05 0.489948E-05 + Pulay + GGA : 0.256639E-02 -0.152934E-01 -0.453066E+00 + Van der Waals : -0.398853E-04 0.258637E-04 -0.156957E-03 + ---------------------------------------------------------------- + Total forces( 399) : -0.209115E-04 -0.109766E-03 0.409512E-04 + atom # 400 + Hellmann-Feynman : -0.472018E-01 0.459904E-01 -0.486364E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.138708E-04 0.187718E-05 -0.121791E-03 + Hartree pot. SCF incomplete : -0.249156E-06 -0.415128E-05 -0.575066E-06 + Pulay + GGA : 0.471027E-01 -0.461070E-01 0.486062E+00 + Van der Waals : 0.343643E-04 -0.634828E-06 0.405546E-03 + ---------------------------------------------------------------- + Total forces( 400) : -0.511544E-04 -0.119589E-03 -0.186168E-04 + atom # 401 + Hellmann-Feynman : -0.689774E-01 0.659450E-01 0.781176E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.201927E-04 0.243037E-04 0.347889E-03 + Hartree pot. SCF incomplete : 0.679708E-07 -0.925082E-06 0.381162E-05 + Pulay + GGA : 0.689336E-01 -0.659666E-01 -0.782268E+00 + Van der Waals : 0.119059E-03 0.164623E-03 0.503463E-03 + ---------------------------------------------------------------- + Total forces( 401) : 0.955605E-04 0.166397E-03 -0.236591E-03 + atom # 402 + Hellmann-Feynman : -0.442444E-01 -0.354274E-01 -0.491018E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.613589E-05 0.107779E-04 -0.229109E-03 + Hartree pot. SCF incomplete : -0.281048E-07 -0.393719E-06 -0.622204E-06 + Pulay + GGA : 0.441354E-01 0.352337E-01 0.491052E+00 + Van der Waals : -0.218622E-04 0.147785E-03 0.238430E-03 + ---------------------------------------------------------------- + Total forces( 402) : -0.124731E-03 -0.355629E-04 0.430919E-04 + atom # 403 + Hellmann-Feynman : -0.217222E-01 0.178675E-01 0.182426E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.508414E-05 -0.902581E-05 -0.171313E-03 + Hartree pot. SCF incomplete : 0.400628E-06 -0.908331E-06 -0.319411E-05 + Pulay + GGA : 0.216917E-01 -0.179344E-01 -0.182686E+00 + Van der Waals : -0.230318E-04 0.139603E-03 0.159822E-03 + ---------------------------------------------------------------- + Total forces( 403) : -0.582877E-04 0.627698E-04 -0.274862E-03 + atom # 404 + Hellmann-Feynman : 0.225064E+00 0.344081E+00 -0.145604E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.326922E-03 0.208496E-02 0.447290E-02 + Hartree pot. SCF incomplete : -0.176124E-05 -0.168646E-05 -0.436990E-05 + Pulay + GGA : -0.229117E+00 -0.351839E+00 0.146386E+02 + Van der Waals : 0.456776E-02 0.573908E-02 -0.829205E-01 + ---------------------------------------------------------------- + Total forces( 404) : 0.185885E-03 0.641650E-04 -0.209693E-03 + atom # 405 + Hellmann-Feynman : 0.111293E+00 0.171500E+00 0.266498E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.496768E-05 -0.186055E-04 0.184015E-02 + Hartree pot. SCF incomplete : 0.416963E-06 0.782561E-06 0.155498E-05 + Pulay + GGA : -0.111208E+00 -0.171289E+00 -0.271258E+00 + Van der Waals : -0.230612E-03 -0.130640E-03 0.247588E-02 + ---------------------------------------------------------------- + Total forces( 405) : -0.140051E-03 0.624093E-04 -0.442239E-03 + atom # 406 + Hellmann-Feynman : 0.100371E+00 0.227159E+00 -0.198295E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132196E-02 0.143927E-02 -0.849630E-02 + Hartree pot. SCF incomplete : -0.110384E-05 0.581427E-06 -0.158792E-05 + Pulay + GGA : -0.988488E-01 -0.229277E+00 0.204775E+01 + Van der Waals : -0.267096E-03 0.517924E-03 -0.572727E-01 + ---------------------------------------------------------------- + Total forces( 406) : -0.682757E-04 -0.160423E-03 -0.967885E-03 + atom # 407 + Hellmann-Feynman : -0.148315E+00 0.309120E-01 0.197603E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.281240E-03 -0.756413E-04 0.489721E-02 + Hartree pot. SCF incomplete : -0.258587E-06 0.206309E-06 0.776044E-05 + Pulay + GGA : 0.141866E+00 -0.298772E-01 -0.198532E+01 + Van der Waals : 0.498638E-04 -0.149307E-04 0.585352E-01 + ---------------------------------------------------------------- + Total forces( 407) : -0.611769E-02 0.944392E-03 0.541588E-01 + atom # 408 + Hellmann-Feynman : -0.104041E+00 -0.600278E-01 0.143907E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.590268E-03 0.299771E-03 -0.998872E-03 + Hartree pot. SCF incomplete : -0.430900E-07 -0.977511E-07 -0.890035E-05 + Pulay + GGA : 0.986787E-01 0.569227E-01 -0.144518E+02 + Van der Waals : -0.974076E-04 -0.104837E-04 0.885452E-01 + ---------------------------------------------------------------- + Total forces( 408) : -0.486948E-02 -0.281587E-02 0.264132E-01 + atom # 409 + Hellmann-Feynman : -0.189316E-01 0.718687E-01 -0.107224E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.119924E-04 -0.198120E-04 -0.985061E-04 + Hartree pot. SCF incomplete : -0.375678E-06 0.473204E-06 0.441644E-05 + Pulay + GGA : 0.188680E-01 -0.718191E-01 0.107095E+00 + Van der Waals : 0.133462E-04 -0.258232E-04 0.221285E-03 + ---------------------------------------------------------------- + Total forces( 409) : -0.625530E-04 0.439262E-05 -0.156055E-05 + atom # 410 + Hellmann-Feynman : -0.124356E+00 -0.719108E-01 -0.205837E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.207264E-07 0.224373E-06 -0.155010E-02 + Hartree pot. SCF incomplete : -0.435586E-06 -0.307724E-06 0.493035E-05 + Pulay + GGA : 0.120537E+00 0.696625E-01 0.174261E+00 + Van der Waals : -0.782408E-05 -0.488940E-05 -0.326276E-02 + ---------------------------------------------------------------- + Total forces( 410) : -0.382761E-02 -0.225326E-02 -0.363838E-01 + atom # 411 + Hellmann-Feynman : -0.890694E-02 -0.518193E-02 -0.645281E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.172843E-04 -0.866352E-05 -0.100398E-04 + Hartree pot. SCF incomplete : -0.112605E-05 -0.604793E-06 0.366020E-05 + Pulay + GGA : 0.798277E-02 0.464195E-02 0.601523E+00 + Van der Waals : -0.262907E-04 -0.147233E-04 -0.509787E-03 + ---------------------------------------------------------------- + Total forces( 411) : -0.968874E-03 -0.563972E-03 -0.442738E-01 + atom # 412 + Hellmann-Feynman : 0.233556E-01 0.844381E-01 0.496939E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.195451E-05 -0.541641E-05 0.114368E-03 + Hartree pot. SCF incomplete : 0.102141E-05 -0.156386E-06 0.239310E-05 + Pulay + GGA : -0.235562E-01 -0.844352E-01 -0.496901E+00 + Van der Waals : -0.818120E-05 -0.726336E-04 -0.420465E-03 + ---------------------------------------------------------------- + Total forces( 412) : -0.205807E-03 -0.752729E-04 -0.266157E-03 + atom # 413 + Hellmann-Feynman : 0.105705E-02 0.578195E-03 0.453136E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.252188E-05 0.175607E-05 0.202538E-03 + Hartree pot. SCF incomplete : 0.650869E-06 0.347536E-06 0.637977E-05 + Pulay + GGA : -0.118412E-02 -0.640985E-03 -0.453188E+00 + Van der Waals : 0.324662E-04 0.191843E-04 -0.270029E-03 + ---------------------------------------------------------------- + Total forces( 413) : -0.914386E-04 -0.415024E-04 -0.113569E-03 + atom # 414 + Hellmann-Feynman : 0.382805E-01 0.221730E-01 -0.505321E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.717309E-05 0.434830E-05 -0.139675E-03 + Hartree pot. SCF incomplete : -0.462926E-06 -0.357450E-06 0.181953E-05 + Pulay + GGA : -0.384517E-01 -0.222625E-01 0.504740E+00 + Van der Waals : 0.112005E-04 0.764980E-05 0.461215E-03 + ---------------------------------------------------------------- + Total forces( 414) : -0.153219E-03 -0.778596E-04 -0.258074E-03 + atom # 415 + Hellmann-Feynman : 0.225352E-01 -0.929242E-01 0.781341E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.292058E-04 0.575023E-05 0.345471E-03 + Hartree pot. SCF incomplete : -0.778317E-06 0.544248E-06 0.384376E-05 + Pulay + GGA : -0.225845E-01 0.928739E-01 -0.782443E+00 + Van der Waals : 0.201727E-03 0.642985E-04 0.509162E-03 + ---------------------------------------------------------------- + Total forces( 415) : 0.180818E-03 0.202559E-04 -0.243207E-03 + atom # 416 + Hellmann-Feynman : -0.148464E-01 -0.856324E-02 -0.501722E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.139092E-04 0.763933E-05 -0.247818E-03 + Hartree pot. SCF incomplete : 0.255799E-06 0.154190E-06 0.415443E-06 + Pulay + GGA : 0.146225E-01 0.843667E-02 0.501435E+00 + Van der Waals : 0.705614E-05 0.126557E-04 0.265976E-03 + ---------------------------------------------------------------- + Total forces( 416) : -0.202712E-03 -0.106115E-03 -0.267976E-03 + atom # 417 + Hellmann-Feynman : 0.525350E-01 0.304089E-01 0.927575E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.168473E-04 0.100286E-04 -0.163196E-03 + Hartree pot. SCF incomplete : -0.667557E-08 -0.766200E-08 -0.421198E-05 + Pulay + GGA : -0.525930E-01 -0.304530E-01 -0.933645E-01 + Van der Waals : -0.236151E-04 0.973769E-05 0.215456E-03 + ---------------------------------------------------------------- + Total forces( 417) : -0.647723E-04 -0.243234E-04 -0.558998E-03 + atom # 418 + Hellmann-Feynman : 0.410499E+00 0.224981E-01 -0.145599E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.157967E-02 -0.125363E-02 0.448686E-02 + Hartree pot. SCF incomplete : -0.239058E-05 -0.657939E-06 -0.437079E-05 + Pulay + GGA : -0.419144E+00 -0.220327E-01 0.146382E+02 + Van der Waals : 0.720239E-02 0.944357E-03 -0.830090E-01 + ---------------------------------------------------------------- + Total forces( 418) : 0.134721E-03 0.155442E-03 -0.209731E-03 + atom # 419 + Hellmann-Feynman : 0.979485E-01 0.564610E-01 0.365116E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112940E-03 0.650444E-04 0.207932E-02 + Hartree pot. SCF incomplete : 0.870325E-06 0.527554E-06 0.166953E-05 + Pulay + GGA : -0.975396E-01 -0.562342E-01 -0.369565E+00 + Van der Waals : -0.151366E-03 -0.645158E-04 0.241169E-02 + ---------------------------------------------------------------- + Total forces( 419) : 0.371344E-03 0.227894E-03 0.436120E-04 + atom # 420 + Hellmann-Feynman : 0.789879E+00 0.455747E+00 -0.120356E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.174275E-03 -0.785277E-04 -0.465958E-02 + Hartree pot. SCF incomplete : 0.597703E-06 0.360958E-06 -0.214927E-05 + Pulay + GGA : -0.790470E+00 -0.456149E+00 0.126242E+01 + Van der Waals : 0.126040E-02 0.784124E-03 -0.537830E-01 + ---------------------------------------------------------------- + Total forces( 420) : 0.495492E-03 0.303824E-03 0.415805E-03 + atom # 421 + Hellmann-Feynman : -0.147304E+00 0.851359E-01 0.194703E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.312751E-03 -0.199288E-03 0.487083E-02 + Hartree pot. SCF incomplete : -0.221145E-06 0.317270E-06 0.780404E-05 + Pulay + GGA : 0.140910E+00 -0.814441E-01 -0.195843E+01 + Van der Waals : 0.498856E-04 -0.289387E-04 0.584978E-01 + ---------------------------------------------------------------- + Total forces( 421) : -0.603184E-02 0.346391E-02 0.519759E-01 + atom # 422 + Hellmann-Feynman : -0.833869E-01 0.481065E-01 0.146117E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.462906E-03 -0.308214E-03 0.513977E-03 + Hartree pot. SCF incomplete : -0.906846E-07 0.538793E-06 -0.960220E-05 + Pulay + GGA : 0.796489E-01 -0.459539E-01 -0.146691E+02 + Van der Waals : -0.704489E-04 0.408088E-04 0.885930E-01 + ---------------------------------------------------------------- + Total forces( 422) : -0.334558E-02 0.188573E-02 0.316846E-01 + atom # 423 + Hellmann-Feynman : 0.111503E-02 -0.552422E-03 -0.840204E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.277884E-04 0.167631E-04 -0.107070E-03 + Hartree pot. SCF incomplete : -0.205067E-06 0.936045E-07 0.503227E-05 + Pulay + GGA : -0.119373E-02 0.600226E-03 0.839069E-01 + Van der Waals : 0.339256E-04 -0.199203E-04 0.229719E-03 + ---------------------------------------------------------------- + Total forces( 423) : -0.727687E-04 0.447404E-04 0.142118E-04 + atom # 424 + Hellmann-Feynman : -0.763202E-01 0.311813E-01 -0.183582E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.192692E-04 -0.681300E-05 -0.154975E-02 + Hartree pot. SCF incomplete : -0.652733E-06 -0.925652E-06 0.482226E-05 + Pulay + GGA : 0.728602E-01 -0.304511E-01 0.151859E+00 + Van der Waals : -0.450018E-05 -0.278691E-05 -0.325719E-02 + ---------------------------------------------------------------- + Total forces( 424) : -0.348447E-02 0.719658E-03 -0.365254E-01 + atom # 425 + Hellmann-Feynman : -0.791485E-01 0.455610E-01 -0.698777E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.316288E-05 0.310987E-05 -0.200183E-04 + Hartree pot. SCF incomplete : -0.732076E-06 0.122889E-05 0.407037E-05 + Pulay + GGA : 0.763911E-01 -0.439871E-01 0.653282E+00 + Van der Waals : -0.132542E-04 0.767722E-05 -0.507560E-03 + ---------------------------------------------------------------- + Total forces( 425) : -0.277455E-02 0.158586E-02 -0.460192E-01 + atom # 426 + Hellmann-Feynman : 0.750309E-01 -0.433549E-01 0.515533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.961872E-05 0.545694E-05 0.125425E-03 + Hartree pot. SCF incomplete : -0.165126E-05 -0.893429E-06 0.188460E-05 + Pulay + GGA : -0.750859E-01 0.433955E-01 -0.515521E+00 + Van der Waals : -0.234235E-04 0.181127E-04 -0.462297E-03 + ---------------------------------------------------------------- + Total forces( 426) : -0.897811E-04 0.632650E-04 -0.322993E-03 + atom # 427 + Hellmann-Feynman : -0.289597E-01 0.214136E-01 0.498039E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.256590E-05 0.105815E-04 0.207434E-03 + Hartree pot. SCF incomplete : 0.104513E-06 -0.903762E-06 0.688444E-05 + Pulay + GGA : 0.288188E-01 -0.214010E-01 -0.498163E+00 + Van der Waals : 0.450164E-04 -0.134313E-04 -0.208173E-03 + ---------------------------------------------------------------- + Total forces( 427) : -0.931897E-04 0.885025E-05 -0.118037E-03 + atom # 428 + Hellmann-Feynman : -0.317389E-01 0.181751E-01 -0.527104E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.105462E-04 0.614462E-05 -0.147194E-03 + Hartree pot. SCF incomplete : 0.873703E-06 0.829989E-08 0.572775E-06 + Pulay + GGA : 0.316384E-01 -0.181117E-01 0.526424E+00 + Van der Waals : 0.335688E-04 -0.167868E-04 0.462826E-03 + ---------------------------------------------------------------- + Total forces( 428) : -0.766069E-04 0.527659E-04 -0.364013E-03 + atom # 429 + Hellmann-Feynman : -0.526798E-01 0.302065E-01 0.801047E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.840937E-05 -0.646069E-05 0.262040E-03 + Hartree pot. SCF incomplete : -0.274089E-06 0.408145E-06 0.290001E-05 + Pulay + GGA : 0.525257E-01 -0.301010E-01 -0.802265E+00 + Van der Waals : 0.281010E-03 -0.165201E-03 0.409970E-03 + ---------------------------------------------------------------- + Total forces( 429) : 0.135045E-03 -0.657294E-04 -0.543118E-03 + atom # 430 + Hellmann-Feynman : 0.568078E-01 -0.121527E-01 -0.513191E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136242E-04 -0.193036E-04 -0.243991E-03 + Hartree pot. SCF incomplete : 0.613088E-06 -0.454655E-06 -0.361605E-06 + Pulay + GGA : -0.569169E-01 0.121183E-01 0.512523E+00 + Van der Waals : -0.321633E-05 0.900475E-07 0.280152E-03 + ---------------------------------------------------------------- + Total forces( 430) : -0.981307E-04 -0.540708E-04 -0.632560E-03 + atom # 431 + Hellmann-Feynman : -0.386118E-01 0.222720E-01 0.148258E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.278153E-04 -0.171166E-04 -0.150287E-03 + Hartree pot. SCF incomplete : -0.206888E-06 0.107331E-05 -0.369697E-05 + Pulay + GGA : 0.385223E-01 -0.222104E-01 -0.149062E+00 + Van der Waals : 0.847172E-04 -0.483165E-04 0.327430E-04 + ---------------------------------------------------------------- + Total forces( 431) : 0.228364E-04 -0.275713E-05 -0.925351E-03 + atom # 432 + Hellmann-Feynman : 0.990360E+00 -0.571305E+00 -0.137091E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.510141E-02 -0.290119E-02 0.586354E-02 + Hartree pot. SCF incomplete : 0.505057E-07 0.407188E-07 -0.231129E-05 + Pulay + GGA : -0.100555E+01 0.580052E+00 0.137818E+02 + Van der Waals : 0.979996E-02 -0.566394E-02 -0.795163E-01 + ---------------------------------------------------------------- + Total forces( 432) : -0.293098E-03 0.182255E-03 -0.102998E-02 + atom # 433 + Hellmann-Feynman : -0.277604E+00 -0.736041E-01 0.253223E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.825587E-04 -0.178977E-03 0.205071E-02 + Hartree pot. SCF incomplete : 0.194623E-05 -0.178214E-06 0.159892E-05 + Pulay + GGA : 0.277475E+00 0.738372E-01 -0.258331E+00 + Van der Waals : 0.571281E-03 0.446122E-04 0.285429E-02 + ---------------------------------------------------------------- + Total forces( 433) : 0.362087E-03 0.985714E-04 -0.201858E-03 + atom # 434 + Hellmann-Feynman : 0.803493E-01 -0.465604E-01 -0.247075E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.920755E-03 -0.522843E-03 -0.132317E-01 + Hartree pot. SCF incomplete : -0.154680E-05 0.352523E-06 -0.301284E-05 + Pulay + GGA : -0.845507E-01 0.489652E-01 0.252684E+01 + Van der Waals : 0.334392E-02 -0.190683E-02 -0.421949E-01 + ---------------------------------------------------------------- + Total forces( 434) : 0.616670E-04 -0.244915E-04 0.657357E-03 + atom # 435 + Hellmann-Feynman : -0.268340E-01 0.795131E-01 0.190608E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.357174E-03 -0.157072E-03 0.524398E-02 + Hartree pot. SCF incomplete : -0.778580E-06 0.733918E-06 0.659350E-05 + Pulay + GGA : 0.246612E-01 -0.763360E-01 -0.191619E+01 + Van der Waals : 0.334040E-04 -0.367993E-04 0.585820E-01 + ---------------------------------------------------------------- + Total forces( 435) : -0.178294E-02 0.298397E-02 0.537211E-01 + atom # 436 + Hellmann-Feynman : -0.570516E-01 0.140641E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.500380E-03 -0.569632E-03 -0.123438E-02 + Hartree pot. SCF incomplete : -0.117651E-05 0.102817E-05 -0.108222E-04 + Pulay + GGA : 0.539814E-01 -0.134427E+00 -0.145040E+02 + Van der Waals : -0.814845E-04 0.753815E-04 0.885255E-01 + ---------------------------------------------------------------- + Total forces( 436) : -0.265248E-02 0.572099E-02 0.253414E-01 + atom # 437 + Hellmann-Feynman : 0.523853E-01 0.331875E-01 -0.198533E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.118634E-04 -0.738259E-05 -0.100582E-03 + Hartree pot. SCF incomplete : -0.441919E-05 -0.295075E-06 0.458583E-05 + Pulay + GGA : -0.524592E-01 -0.331366E-01 0.198419E+00 + Van der Waals : 0.967787E-05 -0.892262E-05 0.309655E-03 + ---------------------------------------------------------------- + Total forces( 437) : -0.804778E-04 0.343576E-04 0.100064E-03 + atom # 438 + Hellmann-Feynman : -0.126826E-01 0.719573E-02 -0.159257E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.270057E-04 0.157417E-04 -0.153847E-02 + Hartree pot. SCF incomplete : -0.118977E-05 0.106080E-05 0.772991E-05 + Pulay + GGA : 0.121472E-01 -0.693383E-02 0.131916E+00 + Van der Waals : -0.623473E-05 0.338169E-05 -0.326306E-02 + ---------------------------------------------------------------- + Total forces( 438) : -0.569816E-03 0.282089E-03 -0.321347E-01 + atom # 439 + Hellmann-Feynman : -0.167947E-01 0.524779E-01 -0.646524E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.232223E-04 0.181420E-04 -0.505022E-05 + Hartree pot. SCF incomplete : -0.128995E-05 0.144103E-05 0.313380E-05 + Pulay + GGA : 0.166326E-01 -0.506943E-01 0.605230E+00 + Van der Waals : 0.770671E-05 -0.199815E-05 -0.502143E-03 + ---------------------------------------------------------------- + Total forces( 439) : -0.178881E-03 0.180118E-02 -0.417977E-01 + atom # 440 + Hellmann-Feynman : 0.375726E-01 0.302840E-01 0.436171E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.289137E-05 -0.955740E-05 0.120257E-03 + Hartree pot. SCF incomplete : -0.512767E-06 -0.750965E-06 0.190880E-05 + Pulay + GGA : -0.376519E-01 -0.301568E-01 -0.435646E+00 + Van der Waals : 0.403541E-04 -0.417938E-04 -0.371745E-03 + ---------------------------------------------------------------- + Total forces( 440) : -0.423578E-04 0.751059E-04 0.275477E-03 + atom # 441 + Hellmann-Feynman : 0.310919E-01 -0.180047E-01 0.516350E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.122652E-04 -0.706578E-05 0.197092E-03 + Hartree pot. SCF incomplete : -0.112695E-04 -0.845490E-06 0.659852E-05 + Pulay + GGA : -0.312309E-01 0.180952E-01 -0.516185E+00 + Van der Waals : 0.421368E-04 -0.200856E-04 -0.255510E-03 + ---------------------------------------------------------------- + Total forces( 441) : -0.958754E-04 0.624600E-04 0.113209E-03 + atom # 442 + Hellmann-Feynman : 0.632631E-01 0.176372E-01 -0.486288E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.594571E-05 -0.132419E-04 -0.122719E-03 + Hartree pot. SCF incomplete : 0.444922E-06 -0.815387E-06 0.101608E-05 + Pulay + GGA : -0.633226E-01 -0.174808E-01 0.485982E+00 + Van der Waals : -0.183316E-04 -0.238670E-04 0.407398E-03 + ---------------------------------------------------------------- + Total forces( 442) : -0.833329E-04 0.118449E-03 -0.201186E-04 + atom # 443 + Hellmann-Feynman : 0.460992E-01 -0.598548E-01 0.755745E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.114955E-05 0.262175E-04 0.229971E-03 + Hartree pot. SCF incomplete : -0.135209E-05 0.124441E-05 0.156481E-05 + Pulay + GGA : -0.461508E-01 0.599611E-01 -0.756376E+00 + Van der Waals : 0.846560E-04 -0.203650E-04 0.279267E-03 + ---------------------------------------------------------------- + Total forces( 443) : 0.305416E-04 0.113385E-03 -0.120796E-03 + atom # 444 + Hellmann-Feynman : -0.104656E-01 0.591220E-02 -0.509236E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.103470E-04 0.471595E-05 -0.227939E-03 + Hartree pot. SCF incomplete : 0.271379E-07 -0.473089E-06 -0.305155E-06 + Pulay + GGA : 0.103579E-01 -0.583781E-02 0.509217E+00 + Van der Waals : 0.123768E-03 -0.657491E-04 0.294140E-03 + ---------------------------------------------------------------- + Total forces( 444) : 0.577323E-05 0.128833E-04 0.470394E-04 + atom # 445 + Hellmann-Feynman : 0.261518E-01 0.984509E-02 0.182484E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.751010E-05 0.898083E-05 -0.172839E-03 + Hartree pot. SCF incomplete : -0.421023E-06 0.515775E-06 -0.324527E-05 + Pulay + GGA : -0.262004E-01 -0.975468E-02 -0.182770E+00 + Van der Waals : 0.127353E-03 -0.590055E-04 0.181185E-03 + ---------------------------------------------------------------- + Total forces( 445) : 0.707985E-04 0.408942E-04 -0.280839E-03 + atom # 446 + Hellmann-Feynman : 0.105824E+00 -0.694798E-01 -0.142295E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.145603E-02 0.740682E-03 0.909211E-02 + Hartree pot. SCF incomplete : -0.652929E-06 0.228192E-05 -0.678611E-05 + Pulay + GGA : -0.107746E+00 0.694042E-01 0.143079E+02 + Van der Waals : 0.446581E-03 -0.473574E-03 -0.878499E-01 + ---------------------------------------------------------------- + Total forces( 446) : -0.199206E-04 0.193794E-03 -0.324769E-03 + atom # 447 + Hellmann-Feynman : 0.154971E+00 -0.896800E-01 0.213139E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.254177E-03 0.146103E-03 0.173465E-02 + Hartree pot. SCF incomplete : 0.825392E-06 -0.462503E-06 0.150718E-05 + Pulay + GGA : -0.154824E+00 0.895992E-01 -0.218176E+00 + Van der Waals : -0.362930E-06 0.753646E-05 0.256056E-02 + ---------------------------------------------------------------- + Total forces( 447) : -0.106294E-03 0.724186E-04 -0.740202E-03 + atom # 448 + Hellmann-Feynman : 0.146821E+00 -0.200634E+00 -0.198318E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.187579E-02 0.423174E-03 -0.846194E-02 + Hartree pot. SCF incomplete : 0.716732E-06 0.443571E-06 -0.199617E-05 + Pulay + GGA : -0.149359E+00 0.200436E+00 0.204796E+01 + Van der Waals : 0.541208E-03 -0.722096E-04 -0.572910E-01 + ---------------------------------------------------------------- + Total forces( 448) : -0.120473E-03 0.153812E-03 -0.972235E-03 + atom # 449 + Hellmann-Feynman : 0.537613E-01 0.312396E-01 0.200450E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.136918E-03 0.604510E-04 0.541987E-02 + Hartree pot. SCF incomplete : -0.131491E-05 -0.744046E-06 0.642460E-05 + Pulay + GGA : -0.518579E-01 -0.301453E-01 -0.200989E+01 + Van der Waals : 0.227869E-04 -0.320870E-04 0.586293E-01 + ---------------------------------------------------------------- + Total forces( 449) : 0.206175E-02 0.112195E-02 0.586577E-01 + atom # 450 + Hellmann-Feynman : -0.861235E-01 0.140239E+00 0.142089E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.214664E-03 -0.330832E-03 -0.277779E-02 + Hartree pot. SCF incomplete : -0.149337E-05 -0.143962E-05 -0.139822E-04 + Pulay + GGA : 0.827233E-01 -0.135862E+00 -0.142803E+02 + Van der Waals : -0.500152E-04 0.513211E-04 0.884615E-01 + ---------------------------------------------------------------- + Total forces( 450) : -0.323705E-02 0.409627E-02 0.142488E-01 + atom # 451 + Hellmann-Feynman : 0.520408E-01 0.300272E-01 -0.182608E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.416904E-05 0.334681E-05 -0.888978E-04 + Hartree pot. SCF incomplete : -0.476507E-05 -0.268866E-05 0.626312E-05 + Pulay + GGA : -0.520688E-01 -0.300411E-01 0.182551E+00 + Van der Waals : -0.371655E-04 -0.219549E-04 0.269467E-03 + ---------------------------------------------------------------- + Total forces( 451) : -0.657126E-04 -0.351665E-04 0.129046E-03 + atom # 452 + Hellmann-Feynman : 0.590334E-02 0.543698E-01 -0.239119E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.198091E-04 -0.176876E-05 -0.152281E-02 + Hartree pot. SCF incomplete : -0.633981E-06 0.300525E-06 0.760781E-05 + Pulay + GGA : -0.622398E-02 -0.518615E-01 0.208910E+00 + Van der Waals : 0.754584E-05 -0.164796E-05 -0.327830E-02 + ---------------------------------------------------------------- + Total forces( 452) : -0.293919E-03 0.250515E-02 -0.350031E-01 + atom # 453 + Hellmann-Feynman : 0.265942E-01 0.166201E-01 -0.635467E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.144726E-05 0.340047E-05 -0.339238E-05 + Hartree pot. SCF incomplete : 0.408608E-06 0.110878E-05 0.176002E-05 + Pulay + GGA : -0.254256E-01 -0.161288E-01 0.596684E+00 + Van der Waals : 0.195882E-04 0.776073E-05 -0.508071E-03 + ---------------------------------------------------------------- + Total forces( 453) : 0.118712E-02 0.503548E-03 -0.392936E-01 + atom # 454 + Hellmann-Feynman : 0.537173E-01 0.311288E-01 0.419510E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.125750E-04 0.705580E-05 0.619290E-04 + Hartree pot. SCF incomplete : -0.125962E-06 -0.380579E-07 0.287577E-05 + Pulay + GGA : -0.537431E-01 -0.311255E-01 -0.418721E+00 + Van der Waals : -0.121897E-04 -0.140789E-04 -0.332871E-03 + ---------------------------------------------------------------- + Total forces( 454) : -0.256055E-04 -0.376217E-05 0.521014E-03 + atom # 455 + Hellmann-Feynman : 0.348493E-01 0.218756E-01 0.472767E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.147755E-04 -0.143166E-05 0.188067E-03 + Hartree pot. SCF incomplete : -0.650863E-06 0.397902E-05 0.872821E-05 + Pulay + GGA : -0.349504E-01 -0.218347E-01 -0.472410E+00 + Van der Waals : 0.783982E-05 -0.300363E-04 -0.236866E-03 + ---------------------------------------------------------------- + Total forces( 455) : -0.791319E-04 0.133437E-04 0.317353E-03 + atom # 456 + Hellmann-Feynman : 0.523101E-01 -0.321471E-01 -0.418217E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.248873E-05 -0.545680E-06 -0.123181E-03 + Hartree pot. SCF incomplete : -0.239057E-05 -0.937277E-06 0.192443E-06 + Pulay + GGA : -0.523829E-01 0.321685E-01 0.418231E+00 + Van der Waals : -0.661605E-05 0.117127E-04 0.386415E-03 + ---------------------------------------------------------------- + Total forces( 456) : -0.792718E-04 0.315568E-04 0.277675E-03 + atom # 457 + Hellmann-Feynman : -0.897295E-03 -0.521144E-03 0.570697E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.113610E-04 0.620842E-05 0.363604E-03 + Hartree pot. SCF incomplete : -0.798670E-06 -0.477089E-06 -0.450462E-07 + Pulay + GGA : 0.995020E-03 0.590596E-03 -0.570817E+00 + Van der Waals : 0.255940E-04 0.130877E-04 0.276159E-03 + ---------------------------------------------------------------- + Total forces( 457) : 0.133882E-03 0.882711E-04 0.520560E-03 + atom # 458 + Hellmann-Feynman : 0.189030E-01 0.178580E-01 -0.424089E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.850818E-05 -0.123312E-04 -0.239035E-03 + Hartree pot. SCF incomplete : 0.368861E-07 -0.783111E-06 0.284495E-07 + Pulay + GGA : -0.189392E-01 -0.178077E-01 0.424740E+00 + Van der Waals : 0.494631E-04 -0.117038E-04 0.188389E-03 + ---------------------------------------------------------------- + Total forces( 458) : 0.473589E-05 0.254580E-04 0.601261E-03 + atom # 459 + Hellmann-Feynman : 0.235884E-01 -0.126036E-01 0.216228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.126841E-04 0.150638E-04 -0.164821E-03 + Hartree pot. SCF incomplete : -0.316768E-07 0.798097E-07 -0.865354E-06 + Pulay + GGA : -0.235742E-01 0.126895E-01 -0.215797E+00 + Van der Waals : 0.222446E-04 0.209162E-04 -0.354505E-04 + ---------------------------------------------------------------- + Total forces( 459) : 0.491498E-04 0.121956E-03 0.229227E-03 + atom # 460 + Hellmann-Feynman : 0.119465E+00 0.690039E-01 -0.142490E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.242321E-03 0.179965E-03 0.618303E-02 + Hartree pot. SCF incomplete : 0.468228E-06 0.258138E-06 -0.922798E-05 + Pulay + GGA : -0.119575E+00 -0.690375E-01 0.143317E+02 + Van der Waals : 0.800495E-04 -0.853919E-05 -0.886171E-01 + ---------------------------------------------------------------- + Total forces( 460) : 0.212023E-03 0.138139E-03 0.286816E-03 + atom # 461 + Hellmann-Feynman : 0.621521E-01 -0.320636E-01 0.241316E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.664474E-06 -0.449230E-04 0.204440E-02 + Hartree pot. SCF incomplete : 0.583756E-06 -0.801675E-06 0.384000E-07 + Pulay + GGA : -0.619487E-01 0.321501E-01 -0.245641E+00 + Van der Waals : -0.115990E-03 0.785875E-04 0.272640E-02 + ---------------------------------------------------------------- + Total forces( 461) : 0.872895E-04 0.119360E-03 0.445448E-03 + atom # 462 + Hellmann-Feynman : -0.200593E-02 0.267954E-01 -0.189589E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.802899E-03 0.345623E-03 -0.661974E-02 + Hartree pot. SCF incomplete : 0.783291E-06 -0.922176E-06 -0.685962E-06 + Pulay + GGA : 0.147428E-02 -0.270856E-01 0.196080E+01 + Van der Waals : -0.121908E-04 0.186505E-03 -0.582415E-01 + ---------------------------------------------------------------- + Total forces( 462) : 0.259843E-03 0.241003E-03 0.463150E-04 + atom # 463 + Hellmann-Feynman : 0.553952E-01 -0.627001E-01 0.190620E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.589655E-04 0.359195E-03 0.524387E-02 + Hartree pot. SCF incomplete : 0.340227E-06 -0.103426E-05 0.652267E-05 + Pulay + GGA : -0.537275E-01 0.592293E-01 -0.191631E+01 + Van der Waals : 0.250723E-04 -0.205475E-04 0.585842E-01 + ---------------------------------------------------------------- + Total forces( 463) : 0.175205E-02 -0.313314E-02 0.537233E-01 + atom # 464 + Hellmann-Feynman : 0.782208E-01 -0.144510E+00 0.142092E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.143449E-03 0.289624E-03 -0.277814E-02 + Hartree pot. SCF incomplete : -0.194272E-05 -0.554661E-06 -0.138907E-04 + Pulay + GGA : -0.761324E-01 0.139372E+00 -0.142806E+02 + Van der Waals : -0.169386E-04 -0.380506E-05 0.884610E-01 + ---------------------------------------------------------------- + Total forces( 464) : 0.192609E-02 -0.485264E-02 0.142658E-01 + atom # 465 + Hellmann-Feynman : 0.551286E-01 0.287381E-01 -0.198346E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.130167E-04 -0.524211E-05 -0.100566E-03 + Hartree pot. SCF incomplete : -0.239651E-05 -0.358293E-05 0.457047E-05 + Pulay + GGA : -0.551214E-01 -0.288238E-01 0.198237E+00 + Van der Waals : -0.416044E-05 0.129176E-04 0.305791E-03 + ---------------------------------------------------------------- + Total forces( 465) : -0.124102E-04 -0.815693E-04 0.100107E-03 + atom # 466 + Hellmann-Feynman : 0.499831E-01 -0.218758E-01 -0.239362E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.819049E-05 0.184198E-04 -0.152277E-02 + Hartree pot. SCF incomplete : -0.325127E-07 -0.674761E-06 0.764284E-05 + Pulay + GGA : -0.479338E-01 0.202852E-01 0.209145E+00 + Van der Waals : 0.262037E-05 0.733318E-05 -0.327939E-02 + ---------------------------------------------------------------- + Total forces( 466) : 0.206004E-02 -0.156560E-02 -0.350116E-01 + atom # 467 + Hellmann-Feynman : 0.276234E-01 0.148383E-01 -0.635649E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.114252E-05 -0.834206E-06 -0.335344E-05 + Hartree pot. SCF incomplete : 0.114025E-05 -0.152971E-06 0.185740E-05 + Pulay + GGA : -0.266025E-01 -0.140821E-01 0.596862E+00 + Van der Waals : 0.161702E-04 0.140925E-04 -0.508740E-03 + ---------------------------------------------------------------- + Total forces( 467) : 0.103943E-02 0.769320E-03 -0.392977E-01 + atom # 468 + Hellmann-Feynman : 0.450861E-01 0.174594E-01 0.436164E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.923432E-05 0.311746E-05 0.121059E-03 + Hartree pot. SCF incomplete : -0.887344E-06 -0.219535E-07 0.178306E-05 + Pulay + GGA : -0.450223E-01 -0.175758E-01 -0.435632E+00 + Van der Waals : -0.201975E-04 0.506308E-04 -0.378498E-03 + ---------------------------------------------------------------- + Total forces( 468) : 0.335223E-04 -0.627510E-04 0.275761E-03 + atom # 469 + Hellmann-Feynman : 0.363512E-01 0.194053E-01 0.472792E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.593922E-05 0.141106E-04 0.188134E-03 + Hartree pot. SCF incomplete : 0.327137E-05 -0.253560E-05 0.872959E-05 + Pulay + GGA : -0.363700E-01 -0.194999E-01 -0.472431E+00 + Van der Waals : -0.234180E-04 0.168830E-04 -0.239070E-03 + ---------------------------------------------------------------- + Total forces( 469) : -0.330282E-04 -0.662120E-04 0.318818E-03 + atom # 470 + Hellmann-Feynman : -0.173915E-02 0.614274E-01 -0.418312E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.997698E-06 0.245987E-05 -0.122433E-03 + Hartree pot. SCF incomplete : -0.207425E-05 -0.153124E-05 0.199000E-06 + Pulay + GGA : 0.171295E-02 -0.614808E-01 0.418326E+00 + Van der Waals : 0.958448E-05 -0.190220E-04 0.384415E-03 + ---------------------------------------------------------------- + Total forces( 470) : -0.176927E-04 -0.714772E-04 0.276612E-03 + atom # 471 + Hellmann-Feynman : -0.287790E-01 0.698423E-01 0.755733E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.227707E-04 -0.135490E-04 0.229106E-03 + Hartree pot. SCF incomplete : 0.419062E-06 -0.180225E-05 0.155505E-05 + Pulay + GGA : 0.288312E-01 -0.698763E-01 -0.756355E+00 + Van der Waals : 0.290468E-04 0.427499E-04 0.281243E-03 + ---------------------------------------------------------------- + Total forces( 471) : 0.104445E-03 -0.656336E-05 -0.110411E-03 + atom # 472 + Hellmann-Feynman : 0.249915E-01 0.757416E-02 -0.424026E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.137527E-04 -0.225785E-05 -0.239076E-03 + Hartree pot. SCF incomplete : -0.684767E-06 0.463327E-06 -0.134821E-07 + Pulay + GGA : -0.249768E-01 -0.759799E-02 0.424682E+00 + Van der Waals : 0.116301E-04 0.341551E-04 0.184100E-03 + ---------------------------------------------------------------- + Total forces( 472) : 0.119247E-04 0.853163E-05 0.601009E-03 + atom # 473 + Hellmann-Feynman : 0.812897E-03 0.267463E-01 0.216240E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.206622E-04 0.169966E-05 -0.164924E-03 + Hartree pot. SCF incomplete : 0.635893E-07 -0.523660E-07 -0.861067E-06 + Pulay + GGA : -0.751898E-03 -0.267429E-01 -0.215811E+00 + Van der Waals : 0.374006E-04 -0.911800E-05 -0.338813E-04 + ---------------------------------------------------------------- + Total forces( 473) : 0.119126E-03 -0.412781E-05 0.229562E-03 + atom # 474 + Hellmann-Feynman : -0.731740E-02 0.126480E+00 -0.142299E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.134904E-02 0.975113E-03 0.912046E-02 + Hartree pot. SCF incomplete : 0.163612E-05 -0.171686E-05 -0.674219E-05 + Pulay + GGA : 0.625219E-02 -0.128117E+00 0.143083E+02 + Van der Waals : -0.136549E-03 0.568165E-03 -0.878293E-01 + ---------------------------------------------------------------- + Total forces( 474) : 0.148925E-03 -0.954980E-04 -0.327055E-03 + atom # 475 + Hellmann-Feynman : 0.342012E-02 0.696822E-01 0.241434E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.402801E-04 0.206096E-04 0.204304E-02 + Hartree pot. SCF incomplete : -0.379137E-06 0.872658E-06 0.163609E-07 + Pulay + GGA : -0.322804E-02 -0.695104E-01 -0.245760E+00 + Van der Waals : -0.112372E-04 -0.150571E-03 0.273765E-02 + ---------------------------------------------------------------- + Total forces( 475) : 0.140189E-03 0.426722E-04 0.454736E-03 + atom # 476 + Hellmann-Feynman : 0.224107E-01 -0.155333E-01 -0.189593E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.684365E-03 0.541389E-03 -0.661520E-02 + Hartree pot. SCF incomplete : -0.408126E-06 0.113166E-05 -0.703128E-06 + Pulay + GGA : -0.228723E-01 0.151527E-01 0.196083E+01 + Van der Waals : 0.104305E-03 -0.393674E-04 -0.582397E-01 + ---------------------------------------------------------------- + Total forces( 476) : 0.326646E-03 0.122640E-03 0.399509E-04 + atom # 477 + Hellmann-Feynman : 0.602925E-06 -0.169902E+00 0.194729E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.171583E-07 0.341465E-03 0.487051E-02 + Hartree pot. SCF incomplete : 0.115829E-06 -0.324715E-06 0.774328E-05 + Pulay + GGA : -0.265169E-06 0.162520E+00 -0.195869E+01 + Van der Waals : 0.397754E-04 -0.106025E-04 0.585009E-01 + ---------------------------------------------------------------- + Total forces( 477) : 0.402462E-04 -0.705207E-02 0.519862E-01 + atom # 478 + Hellmann-Feynman : 0.932137E-01 -0.119522E+00 0.144421E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.208463E-03 0.656815E-03 -0.123447E-02 + Hartree pot. SCF incomplete : 0.274418E-06 -0.151337E-05 -0.106891E-04 + Pulay + GGA : -0.893690E-01 0.113749E+00 -0.145041E+02 + Van der Waals : -0.118383E-04 -0.413269E-04 0.885245E-01 + ---------------------------------------------------------------- + Total forces( 478) : 0.362468E-02 -0.515911E-02 0.253382E-01 + atom # 479 + Hellmann-Feynman : 0.202334E-04 0.141251E-02 -0.841830E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.355357E-08 -0.311110E-04 -0.107038E-03 + Hartree pot. SCF incomplete : 0.450577E-07 -0.253784E-06 0.508564E-05 + Pulay + GGA : -0.201251E-04 -0.150197E-02 0.840723E-01 + Van der Waals : -0.169380E-07 0.401472E-04 0.227570E-03 + ---------------------------------------------------------------- + Total forces( 479) : 0.139980E-06 -0.806750E-04 0.148485E-04 + atom # 480 + Hellmann-Feynman : -0.773144E-05 -0.145743E-01 -0.159475E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.112463E-09 -0.309556E-04 -0.153839E-02 + Hartree pot. SCF incomplete : 0.343754E-06 -0.159276E-05 0.776124E-05 + Pulay + GGA : 0.724152E-05 0.139161E-01 0.132125E+00 + Van der Waals : 0.675925E-07 -0.543502E-05 -0.326359E-02 + ---------------------------------------------------------------- + Total forces( 480) : -0.784687E-07 -0.696177E-03 -0.321445E-01 + atom # 481 + Hellmann-Feynman : 0.370801E-01 -0.406452E-01 -0.646594E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.300268E-05 -0.269001E-04 -0.461155E-05 + Hartree pot. SCF incomplete : 0.646156E-06 -0.188895E-05 0.328726E-05 + Pulay + GGA : -0.356068E-01 0.395989E-01 0.605302E+00 + Van der Waals : 0.182185E-05 0.950410E-05 -0.503219E-03 + ---------------------------------------------------------------- + Total forces( 481) : 0.147878E-02 -0.106557E-02 -0.417968E-01 + atom # 482 + Hellmann-Feynman : 0.797131E-05 0.867345E-01 0.515571E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.131516E-07 -0.101709E-04 0.126477E-03 + Hartree pot. SCF incomplete : -0.151707E-05 -0.981649E-06 0.176366E-05 + Pulay + GGA : -0.678687E-05 -0.867944E-01 -0.515558E+00 + Van der Waals : -0.285943E-06 -0.223499E-04 -0.463302E-03 + ---------------------------------------------------------------- + Total forces( 482) : -0.605422E-06 -0.934342E-04 -0.321229E-03 + atom # 483 + Hellmann-Feynman : 0.496008E-05 0.360411E-01 0.516207E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.480109E-07 0.147382E-04 0.197162E-03 + Hartree pot. SCF incomplete : -0.625652E-05 -0.907170E-05 0.660498E-05 + Pulay + GGA : 0.482105E-05 -0.361978E-01 -0.516043E+00 + Van der Waals : -0.249777E-06 0.463962E-04 -0.256238E-03 + ---------------------------------------------------------------- + Total forces( 483) : 0.322683E-05 -0.104631E-03 0.112110E-03 + atom # 484 + Hellmann-Feynman : 0.471764E-01 0.459975E-01 -0.486337E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.138966E-04 0.187873E-05 -0.121718E-03 + Hartree pot. SCF incomplete : -0.489627E-06 0.717288E-06 0.983989E-06 + Pulay + GGA : -0.470733E-01 -0.461194E-01 0.486030E+00 + Van der Waals : -0.345405E-04 -0.564810E-06 0.405438E-03 + ---------------------------------------------------------------- + Total forces( 484) : 0.542375E-04 -0.119813E-03 -0.218862E-04 + atom # 485 + Hellmann-Feynman : -0.692522E-05 -0.606849E-01 0.800937E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.274787E-07 0.160488E-04 0.264115E-03 + Hartree pot. SCF incomplete : 0.273251E-06 -0.428777E-06 0.285309E-05 + Pulay + GGA : 0.539429E-05 0.605118E-01 -0.802130E+00 + Van der Waals : 0.988666E-06 0.328340E-03 0.391243E-03 + ---------------------------------------------------------------- + Total forces( 485) : -0.241531E-06 0.170802E-03 -0.534881E-03 + atom # 486 + Hellmann-Feynman : -0.196814E-04 -0.119465E-01 -0.509270E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.491831E-07 -0.101073E-04 -0.227110E-03 + Hartree pot. SCF incomplete : -0.381714E-06 0.252452E-06 -0.325281E-06 + Pulay + GGA : 0.230694E-04 0.118285E-01 0.509259E+00 + Van der Waals : 0.510811E-06 0.141029E-03 0.285750E-03 + ---------------------------------------------------------------- + Total forces( 486) : 0.346794E-05 0.131163E-04 0.471173E-04 + atom # 487 + Hellmann-Feynman : 0.217086E-01 0.178962E-01 0.182420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.508352E-05 -0.898469E-05 -0.171256E-03 + Hartree pot. SCF incomplete : 0.234342E-06 -0.625417E-06 -0.323141E-05 + Pulay + GGA : -0.216776E-01 -0.179650E-01 -0.182682E+00 + Van der Waals : 0.230153E-04 0.140238E-03 0.160550E-03 + ---------------------------------------------------------------- + Total forces( 487) : 0.592681E-04 0.619015E-04 -0.275879E-03 + atom # 488 + Hellmann-Feynman : -0.355525E-03 0.114386E+01 -0.137082E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.393453E-05 0.602750E-02 0.589590E-02 + Hartree pot. SCF incomplete : 0.508934E-07 0.325845E-07 -0.233056E-05 + Pulay + GGA : 0.419870E-03 -0.116151E+01 0.137806E+02 + Van der Waals : -0.606492E-04 0.113008E-01 -0.793697E-01 + ---------------------------------------------------------------- + Total forces( 488) : -0.187926E-06 -0.327667E-03 -0.104575E-02 + atom # 489 + Hellmann-Feynman : 0.120494E-04 0.179111E+00 0.213420E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.598409E-07 -0.292188E-03 0.173839E-02 + Hartree pot. SCF incomplete : 0.205466E-07 0.946381E-06 0.151372E-05 + Pulay + GGA : -0.119576E-04 -0.178859E+00 -0.218496E+00 + Van der Waals : 0.287709E-07 -0.655077E-04 0.259407E-02 + ---------------------------------------------------------------- + Total forces( 489) : 0.812896E-07 -0.105262E-03 -0.741884E-03 + atom # 490 + Hellmann-Feynman : -0.100112E+00 0.227164E+00 -0.198288E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.132238E-02 0.143884E-02 -0.849702E-02 + Hartree pot. SCF incomplete : 0.747016E-06 0.418543E-06 -0.203073E-05 + Pulay + GGA : 0.986625E-01 -0.229280E+00 0.204769E+01 + Van der Waals : 0.195515E-03 0.514554E-03 -0.572755E-01 + ---------------------------------------------------------------- + Total forces( 490) : 0.691670E-04 -0.162374E-03 -0.967643E-03 + atom # 491 + Hellmann-Feynman : -0.104764E+00 -0.602837E-01 0.196056E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.103598E-03 0.409033E-04 0.460062E-02 + Hartree pot. SCF incomplete : -0.256308E-05 -0.147169E-05 0.108204E-04 + Pulay + GGA : 0.102352E+00 0.588921E-01 -0.197134E+01 + Van der Waals : 0.634673E-04 -0.956804E-05 0.584634E-01 + ---------------------------------------------------------------- + Total forces( 491) : -0.224697E-02 -0.136170E-02 0.523015E-01 + atom # 492 + Hellmann-Feynman : -0.393237E-04 -0.962970E-01 0.146112E+02 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.758583E-08 0.493462E-03 0.513344E-03 + Hartree pot. SCF incomplete : 0.413742E-06 -0.377743E-06 -0.954108E-05 + Pulay + GGA : 0.379052E-04 0.919707E-01 -0.146687E+02 + Van der Waals : -0.376884E-04 -0.140449E-04 0.885925E-01 + ---------------------------------------------------------------- + Total forces( 492) : -0.386856E-04 -0.384728E-02 0.316665E-01 + atom # 493 + Hellmann-Feynman : -0.135053E+00 -0.780592E-01 -0.468802E-01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.312787E-04 -0.171498E-04 -0.137338E-03 + Hartree pot. SCF incomplete : -0.462489E-06 -0.294396E-06 0.556770E-05 + Pulay + GGA : 0.134950E+00 0.780005E-01 0.467031E-01 + Van der Waals : 0.107356E-03 0.634195E-04 0.272985E-03 + ---------------------------------------------------------------- + Total forces( 493) : -0.275463E-04 -0.127754E-04 -0.359590E-04 + atom # 494 + Hellmann-Feynman : -0.111557E-01 -0.818816E-01 -0.183386E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.156823E-04 -0.130234E-04 -0.154961E-02 + Hartree pot. SCF incomplete : -0.114429E-05 -0.122889E-06 0.480649E-05 + Pulay + GGA : 0.100902E-01 0.784521E-01 0.151670E+00 + Van der Waals : -0.430573E-05 -0.329659E-05 -0.325785E-02 + ---------------------------------------------------------------- + Total forces( 494) : -0.108661E-02 -0.344600E-02 -0.365187E-01 + atom # 495 + Hellmann-Feynman : -0.197295E-04 -0.912674E-01 -0.698875E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.796967E-08 -0.229925E-05 -0.196643E-04 + Hartree pot. SCF incomplete : 0.697207E-06 -0.124601E-05 0.403612E-05 + Pulay + GGA : 0.165477E-04 0.880863E-01 0.653376E+00 + Van der Waals : -0.207143E-06 -0.148407E-04 -0.508674E-03 + ---------------------------------------------------------------- + Total forces( 495) : -0.269963E-05 -0.319946E-02 -0.460227E-01 + atom # 496 + Hellmann-Feynman : -0.732888E-03 -0.365663E-03 0.533188E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.100824E-04 -0.553231E-05 0.116715E-03 + Hartree pot. SCF incomplete : -0.789660E-06 -0.469297E-06 0.117069E-05 + Pulay + GGA : 0.622885E-03 0.310614E-03 -0.533592E+00 + Van der Waals : 0.183780E-04 0.122086E-04 -0.409015E-03 + ---------------------------------------------------------------- + Total forces( 496) : -0.102497E-03 -0.488424E-04 -0.695123E-03 + atom # 497 + Hellmann-Feynman : 0.400944E-02 -0.358475E-01 0.497996E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.100551E-04 -0.215495E-05 0.207682E-03 + Hartree pot. SCF incomplete : -0.634190E-06 0.502873E-06 0.692407E-05 + Pulay + GGA : -0.407205E-02 0.357290E-01 -0.498121E+00 + Van der Waals : 0.887082E-05 0.471651E-04 -0.209220E-03 + ---------------------------------------------------------------- + Total forces( 497) : -0.443199E-04 -0.729979E-04 -0.119928E-03 + atom # 498 + Hellmann-Feynman : -0.865005E-05 -0.364081E-01 -0.527166E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.447009E-08 -0.116856E-04 -0.147057E-03 + Hartree pot. SCF incomplete : 0.546855E-06 0.598259E-06 0.492125E-06 + Pulay + GGA : 0.793257E-05 0.363000E-01 0.526486E+00 + Van der Waals : 0.615240E-07 0.403310E-04 0.463737E-03 + ---------------------------------------------------------------- + Total forces( 498) : -0.104631E-06 -0.787930E-04 -0.362981E-03 + atom # 499 + Hellmann-Feynman : -0.173883E+00 -0.100467E+00 0.662965E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.878102E-05 0.846634E-05 0.352358E-03 + Hartree pot. SCF incomplete : -0.172827E-05 -0.947120E-06 0.387112E-05 + Pulay + GGA : 0.173852E+00 0.100412E+00 -0.664215E+00 + Van der Waals : 0.174063E-03 0.144013E-03 0.261323E-03 + ---------------------------------------------------------------- + Total forces( 499) : 0.150054E-03 0.969697E-04 -0.632252E-03 + atom # 500 + Hellmann-Feynman : 0.178489E-01 0.552025E-01 -0.513228E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.921183E-05 0.220468E-04 -0.243013E-03 + Hartree pot. SCF incomplete : -0.955682E-07 0.752207E-06 -0.328250E-06 + Pulay + GGA : -0.179391E-01 -0.552710E-01 0.512569E+00 + Van der Waals : -0.513113E-05 0.625746E-05 0.269330E-03 + ---------------------------------------------------------------- + Total forces( 500) : -0.104545E-03 -0.393608E-04 -0.633117E-03 + atom # 501 + Hellmann-Feynman : 0.559750E-05 -0.443666E-01 0.148203E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.679905E-08 0.346526E-04 -0.148855E-03 + Hartree pot. SCF incomplete : 0.812938E-06 -0.727881E-06 -0.371077E-05 + Pulay + GGA : -0.650088E-05 0.442468E-01 -0.148989E+00 + Van der Waals : 0.448869E-06 0.125009E-03 0.150307E-04 + ---------------------------------------------------------------- + Total forces( 501) : 0.365228E-06 0.391213E-04 -0.923427E-03 + atom # 502 + Hellmann-Feynman : 0.456227E+01 0.263399E+01 -0.524179E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.106672E-01 -0.613105E-02 0.168037E-01 + Hartree pot. SCF incomplete : 0.594712E-06 0.360308E-06 0.293280E-05 + Pulay + GGA : -0.454977E+01 -0.262665E+01 0.531465E+01 + Van der Waals : 0.254627E-03 0.875547E-05 -0.861003E-01 + ---------------------------------------------------------------- + Total forces( 502) : 0.209026E-02 0.121868E-02 0.356868E-02 + atom # 503 + Hellmann-Feynman : -0.202598E+00 -0.203705E+00 0.253020E+00 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.195430E-03 0.233583E-04 0.205580E-02 + Hartree pot. SCF incomplete : 0.800777E-06 0.182250E-05 0.163637E-05 + Pulay + GGA : 0.202770E+00 0.203460E+00 -0.258137E+00 + Van der Waals : 0.279645E-03 0.501779E-03 0.286158E-02 + ---------------------------------------------------------------- + Total forces( 503) : 0.256467E-03 0.281397E-03 -0.198296E-03 + atom # 504 + Hellmann-Feynman : 0.182109E-03 0.927947E-01 -0.247132E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.132432E-05 0.113390E-02 -0.132602E-01 + Hartree pot. SCF incomplete : -0.438165E-06 -0.151890E-05 -0.303424E-05 + Pulay + GGA : -0.148707E-03 -0.977759E-01 0.252740E+01 + Van der Waals : -0.317524E-04 0.393886E-02 -0.421600E-01 + ---------------------------------------------------------------- + Total forces( 504) : -0.112843E-06 0.900206E-04 0.657054E-03 + atom # 505 + Hellmann-Feynman : -0.762608E-03 0.107149E-02 -0.664225E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : -0.603570E-05 0.572235E-04 0.119949E-01 + Hartree pot. SCF incomplete : -0.371299E-06 -0.199420E-06 0.483675E-04 + Pulay + GGA : 0.760638E-03 -0.110177E-02 0.672207E+01 + Van der Waals : 0.648046E-05 0.621796E-05 -0.950462E-01 + ---------------------------------------------------------------- + Total forces( 505) : -0.189616E-05 0.329602E-04 -0.318852E-02 + atom # 506 + Hellmann-Feynman : -0.380952E-03 -0.610107E-06 0.991673E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.223109E-04 0.114533E-04 -0.530861E+00 + Hartree pot. SCF incomplete : 0.118405E-06 0.701051E-07 0.238341E-05 + Pulay + GGA : 0.358993E-03 0.503051E-04 -0.937114E+01 + Van der Waals : 0.318221E-06 -0.201060E-06 -0.139618E-01 + ---------------------------------------------------------------- + Total forces( 506) : 0.788107E-06 0.610173E-04 0.769384E-03 + atom # 507 + Hellmann-Feynman : -0.324346E-04 -0.525071E-04 0.143068E+01 + Ionic forces : 0.000000E+00 0.000000E+00 0.000000E+00 + Multipole : 0.616086E-05 -0.419548E-04 -0.414284E-01 + Hartree pot. SCF incomplete : 0.129109E-06 0.755777E-07 -0.278806E-04 + Pulay + GGA : 0.279729E-04 0.947701E-04 -0.136369E+01 + Van der Waals : -0.933423E-07 -0.195854E-05 -0.284522E-01 + ---------------------------------------------------------------- + Total forces( 507) : 0.173488E-05 -0.157476E-05 -0.291394E-02 + + Timings for VdW correction (Tkatchenko-Scheffler 2009 or later): + | CPU time: 94.937 s, Wall clock time: 94.916 s. + + Energy and forces in a compact form: + | Total energy uncorrected : -0.228525116993292E+08 eV + | Total energy corrected : -0.228525117041507E+08 eV <-- do not rely on this value for anything but (periodic) metals + | Electronic free energy : -0.228525117089722E+08 eV + Total atomic forces (unitary forces were cleaned, then relaxation constraints were applied) [eV/Ang]: + | 1 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 2 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 3 -0.676250423046951E-06 0.339421964476769E-04 -0.360089474833722E-04 + | 4 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 5 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 6 0.925123832361793E-06 0.132336355719134E-03 -0.697009964512110E-03 + | 7 -0.452314460087559E-06 0.662540417132003E-05 -0.199165960905604E-03 + | 8 0.757371127807682E-04 0.518859087820840E-04 -0.362423750746367E-03 + | 9 -0.743106775105309E-06 -0.160876092842818E-03 -0.635363059753513E-03 + | 10 0.680226547683422E-06 0.101686385557295E-04 -0.105596668099449E-02 + | 11 -0.218438026883217E-04 -0.185540684833153E-05 -0.926891950470589E-03 + | 12 -0.397280087929351E-06 -0.240479487815533E-02 0.357714714844746E-02 + | 13 -0.384547240365699E-06 0.850225362535381E-05 0.119991613054574E-03 + | 14 -0.608571899750351E-04 -0.241775284865071E-04 0.659649785679761E-03 + | 15 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 16 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 17 -0.326237734507978E-04 0.558397661856401E-04 -0.236777264924240E-05 + | 18 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 19 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 20 -0.296810334602928E-04 0.233421574804119E-03 -0.264167017709411E-03 + | 21 -0.488781227087020E-04 0.850669702827490E-04 -0.119020210250126E-03 + | 22 -0.995666450466931E-06 0.186080783877343E-03 -0.254248873406394E-03 + | 23 0.862980669774150E-04 -0.148605718009295E-03 -0.245748186939163E-03 + | 24 0.634739234275248E-05 0.132178943632165E-03 -0.634146883077372E-03 + | 25 0.146974398235533E-05 0.853387580046281E-04 -0.560513953080241E-03 + | 26 -0.555762167106937E-04 -0.174403142569992E-03 -0.215353310032438E-03 + | 27 0.103135911272285E-03 -0.346693940449040E-03 -0.205982974558803E-03 + | 28 0.609303313425951E-06 -0.557427385193731E-03 0.419949270959940E-03 + | 29 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 30 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 31 -0.590539576168626E-04 0.137610418850743E-04 -0.538644848353645E-05 + | 32 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 33 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 34 -0.223499917640677E-04 0.879066604068800E-04 0.328986612817943E-04 + | 35 -0.887151733306712E-04 0.808555675590642E-04 0.415829072312736E-04 + | 36 -0.382286420403555E-04 0.153514252302359E-03 -0.127190657756502E-03 + | 37 0.146958981308572E-03 0.144414174693168E-03 -0.834387730247129E-04 + | 38 0.244130005067800E-04 0.137608328028579E-03 0.393761561350823E-04 + | 39 0.624497533578290E-04 0.102807774437029E-03 -0.515220208554233E-04 + | 40 0.196196982102956E-03 0.800970862583271E-04 0.103081533500264E-03 + | 41 0.109265333192467E-03 0.111380523249068E-03 -0.439314936160458E-03 + | 42 0.371211810412894E-04 -0.140514085960932E-03 -0.113074145093963E-03 + | 43 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 44 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 45 -0.203504509541572E-04 -0.524424477025389E-04 -0.530574982320997E-05 + | 46 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 47 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 48 0.594379875874474E-04 -0.497454313854587E-04 0.301002750794285E-04 + | 49 -0.689628053753080E-04 -0.328072519877376E-04 0.979375334930326E-04 + | 50 -0.202344784038615E-04 -0.233979946131429E-05 -0.847137121750368E-04 + | 51 0.186788381176257E-03 0.751927237069014E-04 -0.779219021339701E-04 + | 52 0.514477643371703E-04 0.381467715068354E-04 0.188407324202420E-03 + | 53 0.124356811621531E-03 0.816989763609143E-04 -0.914494729753537E-04 + | 54 0.156148675419185E-03 0.151103676092080E-03 0.105421716117076E-03 + | 55 0.275371211187519E-03 0.177815951203202E-03 0.874150309102034E-04 + | 56 0.245474182843255E-03 0.152422276449931E-03 0.189904464291533E-03 + | 57 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 58 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 59 0.292349119460376E-04 -0.516152505211474E-04 -0.168993728899359E-05 + | 60 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 61 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 62 0.178992664902044E-03 -0.126215305247852E-03 -0.265382342943007E-03 + | 63 0.223072199830641E-04 -0.107989584336402E-03 0.431398418427968E-04 + | 64 0.108692590001250E-03 -0.980985218773596E-04 -0.131746582333944E-03 + | 65 -0.960587907298990E-04 0.166238427247847E-03 -0.234522744970595E-03 + | 66 0.122435650296468E-03 -0.326896500208897E-04 0.395651425973682E-04 + | 67 0.111442128852708E-03 0.217040512643957E-04 -0.504790764109721E-04 + | 68 -0.186338388438419E-03 0.640821476418396E-04 -0.210543623637431E-03 + | 69 0.140425203988884E-03 0.593191731165156E-04 -0.441936166422771E-03 + | 70 -0.114607127956418E-03 0.121933148457205E-03 -0.111371909098545E-03 + | 71 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 72 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 73 0.266936808827080E-04 -0.129821676812865E-04 -0.360541416202697E-04 + | 74 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 75 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + | 76 0.103454921088137E-03 -0.486458513935311E-04 -0.696917417049034E-03 + | 77 0.452332660737245E-04 -0.750717637973058E-04 -0.119479617020093E-03 + | 78 0.153356456668815E-03 -0.801805063121995E-04 -0.256299693124373E-03 + | 79 -0.151140222187976E-03 0.962294512507232E-04 -0.631957756124406E-03 + | 80 0.105737771616373E-03 -0.399355907598205E-04 -0.632336145492777E-03 + | 81 0.651340310369865E-04 -0.237523278157226E-04 -0.560439745645194E-03 + | 82 -0.208995996660591E-02 0.121822692973748E-02 0.356853727711044E-02 + | 83 -0.256011668820881E-03 0.281123013711579E-03 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-0.291393858863930E-02 + + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice + Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV + X Energy : -33520.886616933 Ha -912149.734514268 eV + C Energy : -707.037308636 Ha -19239.464061150 eV + Total XC Energy : -34227.923925569 Ha -931389.198575418 eV + ------------------------------------ + LDA X and C from self-consistent density + X Energy LDA : -31629.363482844 Ha -860678.771221937 eV + C Energy LDA : -1297.438575081 Ha -35305.099931666 eV + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ + +------------------------------------------------------------ + Relaxation / MD: End force evaluation. : max(cpu_time) wall_clock(cpu1) + | Time for this force evaluation : 9417.225 s 9427.653 s + +------------------------------------------------------------ + Geometry optimization: Attempting to predict improved coordinates. + + Net remaining forces (excluding translations, rotations) in present geometry: + || Forces on atoms || = 0.357715E-02 eV/A. + Maximum force component is 0.357715E-02 eV/A. + Present geometry is converged. + +------------------------------------------------------------ + Final atomic structure: + x [A] y [A] z [A] + lattice_vector 15.25797841 0.00000000 0.00000000 + lattice_vector -7.62898920 13.21379691 0.00000000 + lattice_vector -0.00000000 -0.00000000 106.99252227 + + atom -0.00000000 1.46819966 4.15269573 Cu + atom 1.27149820 0.73409983 2.07634787 Cu + atom -0.00000176 1.46868151 10.37707998 Cu + atom 0.00000000 0.00000000 6.22904360 Cu + atom 1.27149820 0.73409983 8.30539147 Cu + atom -0.00000626 1.46837700 16.58802673 Cu + atom -0.00000314 0.00004682 12.44909713 Cu + atom 1.27153333 0.73419898 14.51689808 Cu + atom -0.00000765 1.47073554 22.79663635 Cu + atom -0.00000735 0.00016969 18.65583583 Cu + atom 1.27201581 0.73464365 20.72754267 Cu + atom 0.00004943 1.47509451 28.99330516 Cu + atom -0.00000726 0.00036853 24.85457447 Cu + atom 1.27151236 0.73450618 26.90860864 Cu + atom -1.27149820 3.67049914 4.15269573 Cu + atom -0.00000000 2.93639931 2.07634787 Cu + atom -1.27154337 3.67069077 10.37749377 Cu + atom -1.27149820 2.20229949 6.22904360 Cu + atom -0.00000000 2.93639931 8.30539147 Cu + atom -1.27165519 3.67071079 16.58922360 Cu + atom -1.27157622 2.20251621 12.44948366 Cu + atom -0.00000515 2.93661702 14.51753490 Cu + atom -1.27118156 3.67337437 22.80120713 Cu + atom -1.27151587 2.20269868 18.65601166 Cu + atom -0.00000749 2.93785273 20.72741305 Cu + atom -1.26950201 3.67232017 29.00939834 Cu + atom -1.27146161 2.20639556 24.86365663 Cu + atom -0.00000358 2.93218550 26.93226281 Cu + atom -2.54299640 5.87279863 4.15269573 Cu + atom -1.27149820 5.13869880 2.07634787 Cu + atom -2.54272724 5.87284127 10.37772275 Cu + atom -2.54299640 4.40459897 6.22904360 Cu + atom -1.27149820 5.13869880 8.30539147 Cu + atom -2.54302345 5.87346424 16.59054490 Cu + atom -2.54303711 4.40464353 12.44982894 Cu + atom -1.27165671 5.13897705 14.51889838 Cu + atom -2.54294120 5.87231172 22.80717036 Cu + atom -2.54334151 4.40535057 18.65807674 Cu + atom -1.27188785 5.14033074 20.73024611 Cu + atom -2.54318357 5.87207963 29.00896208 Cu + atom -2.54247627 4.40273604 24.87749419 Cu + atom -1.27101911 5.13779096 26.93545694 Cu + atom -3.81449460 8.07509811 4.15269573 Cu + atom -2.54299640 7.34099828 2.07634787 Cu + atom -3.81433696 8.07533587 10.37772410 Cu + atom -3.81449460 6.60689846 6.22904360 Cu + atom -2.54299640 7.34099828 8.30539147 Cu + atom -3.81403531 8.07492397 16.59054335 Cu + atom -3.81461873 6.60687530 12.45022092 Cu + atom -2.54272586 7.34123159 14.51838286 Cu + atom -3.81515848 8.07585758 22.80716794 Cu + atom -3.81451388 6.60705816 18.66064632 Cu + atom -2.54291458 7.34128590 20.73439601 Cu + atom -3.81554456 8.07587151 29.00895146 Cu + atom -3.81540828 6.60674205 24.87523402 Cu 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-5.08587486 11.74560284 14.51753277 Cu + atom -6.35556905 12.47889602 22.79662756 Cu + atom -6.35730272 11.01154251 18.65600514 Cu + atom -5.08494661 11.74523039 20.72740369 Cu + atom -6.35187898 12.47687445 28.99336375 Cu + atom -6.35424439 11.01003768 24.86364929 Cu + atom -5.09000854 11.74830846 26.93225211 Cu + atom 2.54299640 1.46819966 4.15269573 Cu + atom 3.81449460 0.73409983 2.07634787 Cu + atom 2.54322308 1.46834827 10.37737310 Cu + atom 2.54299640 -0.00000000 6.22904360 Cu + atom 3.81449460 0.73409983 8.30539147 Cu + atom 2.54281634 1.46821867 16.58866052 Cu + atom 2.54317677 0.00002698 12.44948225 Cu + atom 3.81441432 0.73394957 14.51788238 Cu + atom 2.54375063 1.46895013 22.80078681 Cu + atom 2.54319283 0.00006214 18.65600870 Cu + atom 3.81495132 0.73408230 20.72975930 Cu + atom 2.52847747 1.46020100 29.03235630 Cu + atom 2.54620008 -0.00153256 24.86364486 Cu + atom 3.80657671 0.73357520 26.94267592 Cu + atom 1.27149820 3.67049914 4.15269573 Cu + atom 2.54299640 2.93639931 2.07634787 Cu + atom 1.27153989 3.67069086 10.37749377 Cu + atom 1.27149820 2.20229949 6.22904360 Cu + atom 2.54299640 2.93639931 8.30539147 Cu + atom 1.27164306 3.67071108 16.58922348 Cu + atom 1.27156986 2.20251638 12.44948333 Cu + atom 2.54275764 2.93652348 14.51788421 Cu + atom 1.27116455 3.67337577 22.80120876 Cu + atom 1.27150099 2.20269922 18.65601151 Cu + atom 2.54299981 2.93716873 20.72976310 Cu + atom 1.26958233 3.67230640 29.00943897 Cu + atom 1.27144709 2.20639990 24.86365656 Cu + atom 2.53821751 2.93042438 26.94270126 Cu + atom -0.00000000 5.87279863 4.15269573 Cu + atom 1.27149820 5.13869880 2.07634787 Cu + atom -0.00000155 5.87300470 10.37747897 Cu + atom 0.00000000 4.40459897 6.22904360 Cu + atom 1.27149820 5.13869880 8.30539147 Cu + atom -0.00000591 5.87324760 16.59056700 Cu + atom -0.00000295 4.40501407 12.45034369 Cu + atom 1.27164670 5.13897725 14.51889835 Cu + atom -0.00000863 5.87368326 22.80481527 Cu + atom -0.00000721 4.40567348 18.65708507 Cu + atom 1.27187262 5.14033108 20.73024727 Cu + atom 0.00003475 5.87450291 29.00903298 Cu + atom -0.00000899 4.40541728 24.87344758 Cu + atom 1.27099949 5.13778693 26.93547244 Cu + atom -1.27149820 8.07509811 4.15269573 Cu + atom -0.00000000 7.34099828 2.07634787 Cu + atom -1.27180670 8.07493666 10.37792893 Cu + atom -1.27149820 6.60689846 6.22904360 Cu + atom -0.00000000 7.34099828 8.30539147 Cu + atom -1.27153556 8.07519792 16.58965484 Cu + atom -1.27140632 6.60698671 12.45049782 Cu + atom -0.00000451 7.34061606 14.51907503 Cu + atom -1.27160670 8.07534928 22.80654856 Cu + atom -1.27181489 6.60812098 18.65866222 Cu + atom -0.00000645 7.34145168 20.73259965 Cu + atom -1.27183484 8.07529466 29.00603712 Cu + atom -1.27187655 6.60660766 24.87471281 Cu + atom -0.00001074 7.34084029 26.93420751 Cu + atom -2.54299640 10.27739760 4.15269573 Cu + atom -1.27149820 9.54329777 2.07634787 Cu + atom -2.54283307 10.27731834 10.37747834 Cu + atom -2.54299640 8.80919794 6.22904360 Cu + atom -1.27149820 9.54329777 8.30539147 Cu + atom -2.54271336 10.27735144 16.59056554 Cu + atom -2.54291421 8.80930697 12.45049862 Cu + atom -1.27189778 9.54360224 14.51907613 Cu + atom -2.54250301 10.27741895 22.80480726 Cu + atom -2.54224157 8.80857040 18.65866042 Cu + atom -1.27131698 9.54343128 20.73259772 Cu + atom -2.54184031 10.27715323 29.00900102 Cu + atom -2.54375933 8.80957606 24.87470547 Cu + atom -1.27199232 9.54397416 26.93419647 Cu + atom -3.81449460 12.47969708 4.15269573 Cu + atom -2.54299640 11.74559726 2.07634787 Cu + atom -3.81432297 12.47966336 10.37749384 Cu + atom -3.81449460 11.01149743 6.22904360 Cu + atom -2.54299640 11.74559726 8.30539147 Cu + atom -3.81434510 12.47990080 16.58922172 Cu + atom -3.81417834 11.01135995 12.45034249 Cu + atom -2.54274780 11.74570437 14.51889788 Cu + atom -3.81243950 12.47844137 22.80119831 Cu + atom -3.81371432 11.01121241 18.65708033 Cu + atom -2.54160234 11.74546986 20.73024281 Cu + atom -3.81419927 12.47770291 29.00931710 Cu + atom -3.81411121 11.01164165 24.87343381 Cu + atom -2.54438000 11.74622702 26.93543531 Cu + atom 5.08599280 1.46819966 4.15269573 Cu + atom 6.35749100 0.73409983 2.07634787 Cu + atom 5.08610775 1.46819915 10.37710402 Cu + atom 5.08599280 -0.00000000 6.22904360 Cu + atom 6.35749100 0.73409983 8.30539147 Cu + atom 5.08607343 1.46801977 16.58947228 Cu + atom 5.08600638 0.00008135 12.44982769 Cu + atom 6.35741346 0.73384681 14.51872038 Cu + atom 5.08471666 1.46810152 22.80743200 Cu + atom 5.08666014 0.00016795 18.65807505 Cu + atom 6.35708528 0.73434769 20.73412619 Cu + atom 5.08116300 1.46774813 29.01162824 Cu + atom 5.08378577 0.00103302 24.87749143 Cu + atom 6.35535902 0.73511388 26.93695112 Cu + atom 3.81449460 3.67049914 4.15269573 Cu + atom 5.08599280 2.93639931 2.07634787 Cu + atom 3.81453634 3.67062505 10.37710439 Cu + atom 3.81449460 2.20229949 6.22904360 Cu + atom 5.08599280 2.93639931 8.30539147 Cu + atom 3.81427285 3.67084337 16.58947441 Cu + atom 3.81463341 2.20242903 12.44999829 Cu + atom 5.08592538 2.93643919 14.51858790 Cu + atom 3.81349660 3.66992156 22.80743628 Cu + atom 3.81466313 2.20256897 18.65720092 Cu + atom 5.08501254 2.93607829 20.73304310 Cu + atom 3.81136195 3.66710079 29.01164910 Cu + atom 3.81139150 2.20089158 24.87740884 Cu + atom 5.08297684 2.93506548 26.93696521 Cu + atom 2.54299640 5.87279863 4.15269573 Cu + atom 3.81449460 5.13869880 2.07634787 Cu + atom 2.54272388 5.87284145 10.37772254 Cu + atom 2.54299640 4.40459897 6.22904360 Cu + atom 3.81449460 5.13869880 8.30539147 Cu + atom 2.54301084 5.87346441 16.59054534 Cu + atom 2.54303111 4.40464392 12.44982862 Cu + atom 3.81416778 5.13887569 14.51872202 Cu + atom 2.54292288 5.87231137 22.80717634 Cu + atom 2.54332619 4.40535090 18.65807748 Cu + atom 3.81429444 5.13859022 20.73412867 Cu + atom 2.54325690 5.87207536 29.00898466 Cu + atom 2.54245668 4.40273677 24.87750582 Cu + atom 3.81395521 5.13694985 26.93696364 Cu + atom 1.27149820 8.07509811 4.15269573 Cu + atom 2.54299640 7.34099828 2.07634787 Cu + atom 1.27180411 8.07493662 10.37792894 Cu + atom 1.27149820 6.60689846 6.22904360 Cu + atom 2.54299640 7.34099828 8.30539147 Cu + atom 1.27152424 8.07519781 16.58965545 Cu + atom 1.27140131 6.60698696 12.45049772 Cu + atom 2.54271659 7.34123203 14.51838352 Cu + atom 1.27159036 8.07534907 22.80655374 Cu + atom 1.27180060 6.60812115 18.65866294 Cu + atom 2.54289970 7.34128572 20.73440006 Cu + atom 1.27190102 8.07529355 29.00604711 Cu + atom 1.27185736 6.60660622 24.87472060 Cu + atom 2.54449589 7.34052472 26.93567113 Cu + atom -0.00000000 10.27739760 4.15269573 Cu + atom 1.27149820 9.54329777 2.07634787 Cu + atom -0.00000151 10.27776840 10.37792942 Cu + atom -0.00000000 8.80919794 6.22904360 Cu + atom 1.27149820 9.54329777 8.30539147 Cu + atom -0.00000572 10.27755350 16.58965825 Cu + atom -0.00000229 8.80924481 12.45102545 Cu + atom 1.27188900 9.54360216 14.51907635 Cu + atom -0.00000865 10.27782511 22.80654984 Cu + atom -0.00000637 8.80936653 18.65809027 Cu + atom 1.27130385 9.54343106 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8.30539147 Cu + atom 7.62898284 1.46781319 16.59049497 Cu + atom 7.62898642 0.00018681 12.45022124 Cu + atom 8.90055481 0.73384651 14.51872065 Cu + atom 7.62897895 1.46901787 22.80671424 Cu + atom 7.62898180 0.00018402 18.66064737 Cu + atom 8.90087656 0.73434715 20.73412617 Cu + atom 7.62903202 1.46841711 29.00789638 Cu + atom 7.62897743 0.00141333 24.87523613 Cu + atom 8.90259631 0.73511179 26.93694703 Cu + atom 6.35749100 3.67049914 4.15269573 Cu + atom 7.62898920 2.93639931 2.07634787 Cu + atom 6.35750866 3.67052712 10.37757127 Cu + atom 6.35749100 2.20229949 6.22904360 Cu + atom 7.62898920 2.93639931 8.30539147 Cu + atom 6.35701768 3.67034989 16.59029580 Cu + atom 6.35755448 2.20219340 12.45023198 Cu + atom 7.62898361 2.93639654 14.51909121 Cu + atom 6.35716245 3.67062644 22.80556484 Cu + atom 6.35727279 2.20224124 18.65956530 Cu + atom 7.62898053 2.93656337 20.73241490 Cu + atom 6.35629855 3.67017348 29.00492424 Cu + atom 6.35627008 2.20271345 24.87502234 Cu + atom 7.62898136 2.93635424 26.93420063 Cu + atom 5.08599280 5.87279863 4.15269573 Cu + atom 6.35749100 5.13869880 2.07634787 Cu + atom 5.08569639 5.87298505 10.37731544 Cu + atom 5.08599280 4.40459897 6.22904360 Cu + atom 6.35749100 5.13869880 8.30539147 Cu + atom 5.08554697 5.87317043 16.59049619 Cu + atom 5.08588925 4.40478186 12.45023244 Cu + atom 6.35741659 5.13881430 14.51909167 Cu + atom 5.08642305 5.87285252 22.80671623 Cu + atom 5.08568243 4.40469934 18.65956743 Cu + atom 6.35741624 5.13897467 20.73241687 Cu + atom 5.08588584 5.87328111 29.00790593 Cu + atom 5.08541490 4.40390035 24.87502394 Cu + atom 6.35710231 5.13931105 26.93420160 Cu + atom 3.81449460 8.07509811 4.15269573 Cu + atom 5.08599280 7.34099828 2.07634787 Cu + atom 3.81433403 8.07533605 10.37772450 Cu + atom 3.81449460 6.60689846 6.22904360 Cu + atom 5.08599280 7.34099828 8.30539147 Cu + atom 3.81402340 8.07492433 16.59054401 Cu + atom 3.81461289 6.60687578 12.45022121 Cu + atom 5.08573839 7.34130111 14.51872026 Cu + atom 3.81513988 8.07585668 22.80717532 Cu + atom 3.81449904 6.60705842 18.66064812 Cu + atom 5.08618735 7.34157403 20.73412620 Cu + atom 3.81562263 8.07587187 29.00897700 Cu + atom 3.81538723 6.60674054 24.87524350 Cu + atom 5.08757782 7.34291780 26.93695835 Cu + atom 2.54299640 10.27739760 4.15269573 Cu + atom 3.81449460 9.54329777 2.07634787 Cu + atom 2.54283013 10.27731827 10.37747865 Cu + atom 2.54299640 8.80919794 6.22904360 Cu + atom 3.81449460 9.54329777 8.30539147 Cu + atom 2.54270179 10.27735104 16.59056693 Cu + atom 2.54290960 8.80930719 12.45049935 Cu + atom 3.81438902 9.54313905 14.51889860 Cu + atom 2.54248694 10.27741905 22.80481590 Cu + atom 2.54222780 8.80857075 18.65866296 Cu + atom 3.81346575 9.54250695 20.73024535 Cu + atom 2.54191024 10.27715272 29.00902140 Cu + atom 2.54374138 8.80957539 24.87471686 Cu + atom 3.81537403 9.54477122 26.93545633 Cu + atom 1.27149820 12.47969708 4.15269573 Cu + atom 2.54299640 11.74559726 2.07634787 Cu + atom 1.27160904 12.47946519 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0.44444444 0.72222222 0.01940648 Cu + atom_frac 0.38890282 0.77780584 0.09699677 Cu + atom_frac 0.33333333 0.66666667 0.05821943 Cu + atom_frac 0.44444444 0.72222222 0.07762591 Cu + atom_frac 0.38889441 0.77778958 0.15505437 Cu + atom_frac 0.33333496 0.66667021 0.11637286 Cu + atom_frac 0.44448157 0.72224526 0.13570179 Cu + atom_frac 0.38890450 0.77781013 0.21316022 Cu + atom_frac 0.33333929 0.66667943 0.17438686 Cu + atom_frac 0.44443675 0.72223231 0.19377617 Cu + atom_frac 0.38892247 0.77784070 0.27110341 Cu + atom_frac 0.33334667 0.66669456 0.23247961 Cu + atom_frac 0.44450102 0.72227339 0.25173913 Cu + atom_frac 0.38888889 0.94444444 0.03881295 Cu + atom_frac 0.44444444 0.88888889 0.01940648 Cu + atom_frac 0.38887264 0.94442689 0.09699484 Cu + atom_frac 0.33333333 0.83333333 0.05821943 Cu + atom_frac 0.44444444 0.88888889 0.07762591 Cu + atom_frac 0.38891512 0.94443407 0.15506265 Cu + atom_frac 0.33333024 0.83332910 0.11636793 Cu + atom_frac 0.44443498 0.88887057 0.13569531 Cu + atom_frac 0.38886569 0.94449390 0.21316602 Cu + atom_frac 0.33339955 0.83332650 0.17439221 Cu + atom_frac 0.44444923 0.88889948 0.19379296 Cu + atom_frac 0.38887843 0.94453190 0.27113072 Cu + atom_frac 0.33334589 0.83341042 0.23249014 Cu + atom_frac 0.44452460 0.88905075 0.25175272 Cu + atom_frac 0.55555556 0.11111111 0.03881295 Cu + atom_frac 0.61111111 0.05555556 0.01940648 Cu + atom_frac 0.55554319 0.11108663 0.09699104 Cu + atom_frac 0.50000000 0.00000000 0.05821943 Cu + atom_frac 0.61111111 0.05555556 0.07762591 Cu + atom_frac 0.55554051 0.11108186 0.15506219 Cu + atom_frac 0.50000689 0.00001414 0.11636534 Cu + atom_frac 0.61110594 0.05553639 0.13569846 Cu + atom_frac 0.55558584 0.11117303 0.21316176 Cu + atom_frac 0.50000648 0.00001393 0.17441076 Cu + atom_frac 0.61114597 0.05557427 0.19379042 Cu + atom_frac 0.55556659 0.11112757 0.27112078 Cu + atom_frac 0.50005271 0.00010696 0.23249509 Cu + atom_frac 0.61128762 0.05563214 0.25176476 Cu + atom_frac 0.55555556 0.27777778 0.03881295 Cu + atom_frac 0.61111111 0.22222222 0.01940648 Cu + atom_frac 0.55555777 0.27777990 0.09699343 Cu + atom_frac 0.50000000 0.16666667 0.05821943 Cu + atom_frac 0.61111111 0.22222222 0.07762591 Cu + atom_frac 0.55551889 0.27776648 0.15506033 Cu + atom_frac 0.50000015 0.16665864 0.11636544 Cu + atom_frac 0.61111064 0.22222201 0.13570192 Cu + atom_frac 0.55553884 0.27778741 0.21315102 Cu + atom_frac 0.49998349 0.16666226 0.17440065 Cu + atom_frac 0.61111675 0.22223464 0.19377443 Cu + atom_frac 0.55546508 0.27775313 0.27109300 Cu + atom_frac 0.49993565 0.16669799 0.23249309 Cu + atom_frac 0.61110889 0.22221881 0.25173909 Cu + atom_frac 0.55555556 0.44444444 0.03881295 Cu + atom_frac 0.61111111 0.38888889 0.01940648 Cu + atom_frac 0.55554318 0.44445855 0.09699103 Cu + atom_frac 0.50000000 0.33333333 0.05821943 Cu + atom_frac 0.61111111 0.38888889 0.07762591 Cu + atom_frac 0.55554040 0.44447258 0.15506220 Cu + atom_frac 0.50000013 0.33334717 0.11636544 Cu + atom_frac 0.61111060 0.38889763 0.13570193 Cu + atom_frac 0.55558579 0.44444852 0.21316178 Cu + atom_frac 0.49998346 0.33334093 0.17440067 Cu + atom_frac 0.61111665 0.38890977 0.19377445 Cu + atom_frac 0.55556680 0.44448096 0.27112087 Cu + atom_frac 0.49993569 0.33328046 0.23249311 Cu + atom_frac 0.61110880 0.38893522 0.25173910 Cu + atom_frac 0.55555556 0.61111111 0.03881295 Cu + atom_frac 0.61111111 0.55555556 0.01940648 Cu + atom_frac 0.55555403 0.61112912 0.09699486 Cu + atom_frac 0.50000000 0.50000000 0.05821943 Cu + atom_frac 0.61111111 0.55555556 0.07762591 Cu + atom_frac 0.55551810 0.61109796 0.15506265 Cu + atom_frac 0.50000689 0.49999828 0.11636534 Cu + atom_frac 0.61110590 0.55557847 0.13569846 Cu + atom_frac 0.55562655 0.61116852 0.21316607 Cu + atom_frac 0.50000634 0.50001211 0.17441077 Cu + atom_frac 0.61114565 0.55559913 0.19379042 Cu + atom_frac 0.55565876 0.61116967 0.27113088 Cu + atom_frac 0.50005253 0.49998805 0.23249516 Cu + atom_frac 0.61128763 0.55570082 0.25176487 Cu + atom_frac 0.55555556 0.77777778 0.03881295 Cu + atom_frac 0.61111111 0.72222222 0.01940648 Cu + atom_frac 0.55554166 0.77777177 0.09699256 Cu + atom_frac 0.50000000 0.66666667 0.05821943 Cu + atom_frac 0.61111111 0.72222222 0.07762591 Cu + atom_frac 0.55553448 0.77777425 0.15506286 Cu + atom_frac 0.49999844 0.66667493 0.11636794 Cu + atom_frac 0.61109819 0.72221021 0.13570012 Cu + atom_frac 0.55552298 0.77777940 0.21314402 Cu + atom_frac 0.49992589 0.66661920 0.17439222 Cu + atom_frac 0.61101376 0.72216237 0.19375415 Cu + atom_frac 0.55547510 0.77775925 0.27113130 Cu + atom_frac 0.50006311 0.66669523 0.23249024 Cu + atom_frac 0.61122450 0.72233373 0.25175083 Cu + atom_frac 0.55555556 0.94444444 0.03881295 Cu + atom_frac 0.61111111 0.88888889 0.01940648 Cu + atom_frac 0.55555404 0.94442689 0.09699484 Cu + atom_frac 0.50000000 0.83333333 0.05821943 Cu + atom_frac 0.61111111 0.88888889 0.07762591 Cu + atom_frac 0.55551815 0.94443405 0.15506266 Cu + atom_frac 0.49999853 0.83332910 0.11636793 Cu + atom_frac 0.61109823 0.88889696 0.13570013 Cu + atom_frac 0.55562691 0.94449387 0.21316603 Cu + atom_frac 0.49992606 0.83332651 0.17439222 Cu + atom_frac 0.61101395 0.88887922 0.19375417 Cu + atom_frac 0.55565827 0.94453197 0.27113074 Cu + atom_frac 0.50006319 0.83341041 0.23249017 Cu + atom_frac 0.61122417 0.88893644 0.25175071 Cu + atom_frac 0.72222222 0.11111111 0.03881295 Cu + atom_frac 0.77777778 0.05555556 0.01940648 Cu + atom_frac 0.72221442 0.11111106 0.09698906 Cu + atom_frac 0.66666667 0.00000000 0.05821943 Cu + atom_frac 0.77777778 0.05555556 0.07762591 Cu + atom_frac 0.72220928 0.11109747 0.15505264 Cu + atom_frac 0.66666849 0.00000614 0.11636167 Cu + atom_frac 0.77777667 0.05554415 0.13569064 Cu + atom_frac 0.72230083 0.11110357 0.21316845 Cu + atom_frac 0.66662828 0.00001266 0.17438673 Cu + atom_frac 0.77774614 0.05555412 0.19374963 Cu + atom_frac 0.72252684 0.11107681 0.27115551 Cu + atom_frac 0.66684889 0.00007798 0.23251616 Cu + atom_frac 0.77827501 0.05551510 0.25181820 Cu + atom_frac 0.72222222 0.27777778 0.03881295 Cu + atom_frac 0.77777778 0.22222222 0.01940648 Cu + atom_frac 0.72222185 0.27777988 0.09699343 Cu + atom_frac 0.66666667 0.16666667 0.05821943 Cu + atom_frac 0.77777778 0.22222222 0.07762591 Cu + atom_frac 0.72224668 0.27776645 0.15506033 Cu + atom_frac 0.66665809 0.16665863 0.11636545 Cu + atom_frac 0.77778298 0.22222522 0.13569723 Cu + atom_frac 0.72224723 0.27778737 0.21315099 Cu + atom_frac 0.66667770 0.16666222 0.17440065 Cu + atom_frac 0.77782874 0.22219785 0.19378028 Cu + atom_frac 0.72229431 0.27775316 0.27109291 Cu + atom_frac 0.66676089 0.16669787 0.23249306 Cu + atom_frac 0.77792373 0.22212098 0.25176483 Cu + atom_frac 0.72222222 0.44444444 0.03881295 Cu + atom_frac 0.77777778 0.38888889 0.01940648 Cu + atom_frac 0.72222185 0.44444396 0.09699343 Cu + atom_frac 0.66666667 0.33333333 0.05821943 Cu + atom_frac 0.77777778 0.38888889 0.07762591 Cu + atom_frac 0.72224660 0.44449414 0.15506033 Cu + atom_frac 0.66666828 0.33333699 0.11636450 Cu + atom_frac 0.77778628 0.38889761 0.13570193 Cu + atom_frac 0.72224702 0.44449542 0.21315099 Cu + atom_frac 0.66667248 0.33334609 0.17439245 Cu + atom_frac 0.77779200 0.38890978 0.19377443 Cu + atom_frac 0.72229438 0.44458249 0.27109293 Cu + atom_frac 0.66667980 0.33336101 0.23248168 Cu + atom_frac 0.77782532 0.38893520 0.25173905 Cu + atom_frac 0.72222222 0.61111111 0.03881295 Cu + atom_frac 0.77777778 0.55555556 0.01940648 Cu + atom_frac 0.72221440 0.61110536 0.09698907 Cu + atom_frac 0.66666667 0.50000000 0.05821943 Cu + atom_frac 0.77777778 0.55555556 0.07762591 Cu + atom_frac 0.72220920 0.61112562 0.15505261 Cu + atom_frac 0.66665806 0.50000509 0.11636544 Cu + atom_frac 0.77778298 0.55556663 0.13569721 Cu + atom_frac 0.72230023 0.61123230 0.21316844 Cu + atom_frac 0.66667757 0.50003502 0.17440065 Cu + atom_frac 0.77782856 0.55565828 0.19378026 Cu + atom_frac 0.72252716 0.61149262 0.27115575 Cu + atom_frac 0.66676050 0.50010482 0.23249308 Cu + atom_frac 0.77792291 0.55584728 0.25176483 Cu + atom_frac 0.72222222 0.77777778 0.03881295 Cu + atom_frac 0.77777778 0.72222222 0.01940648 Cu + atom_frac 0.72220949 0.77776952 0.09699269 Cu + atom_frac 0.66666667 0.66666667 0.05821943 Cu + atom_frac 0.77777778 0.72222222 0.07762591 Cu + atom_frac 0.72221923 0.77777338 0.15505029 Cu + atom_frac 0.66666855 0.66666799 0.11636168 Cu + atom_frac 0.77777662 0.72224149 0.13569064 Cu + atom_frac 0.72203868 0.77772523 0.21311025 Cu + atom_frac 0.66662825 0.66663518 0.17438670 Cu + atom_frac 0.77774595 0.72221945 0.19374957 Cu + atom_frac 0.72213353 0.77788249 0.27113472 Cu + atom_frac 0.66684848 0.66681305 0.23251625 Cu + atom_frac 0.77827432 0.72280470 0.25181841 Cu + atom_frac 0.72222222 0.94444444 0.03881295 Cu + atom_frac 0.77777778 0.88888889 0.01940648 Cu + atom_frac 0.72220948 0.94444189 0.09699271 Cu + atom_frac 0.66666667 0.83333333 0.05821943 Cu + atom_frac 0.77777778 0.88888889 0.07762591 Cu + atom_frac 0.72221931 0.94445983 0.15505031 Cu + atom_frac 0.66664037 0.83332290 0.11636648 Cu + atom_frac 0.77776958 0.88888928 0.13568737 Cu + atom_frac 0.72203891 0.94434933 0.21311027 Cu + atom_frac 0.66660377 0.83331173 0.17437745 Cu + atom_frac 0.77769433 0.88886108 0.19372763 Cu + atom_frac 0.72213214 0.94429269 0.27113423 Cu + atom_frac 0.66664592 0.83334425 0.23247840 Cu + atom_frac 0.77814265 0.88909382 0.25172116 Cu + atom_frac 0.88888889 0.11111111 0.03881295 Cu + atom_frac 0.94444444 0.05555556 0.01940648 Cu + atom_frac 0.88887943 0.11112235 0.09699158 Cu + atom_frac 0.83333333 0.00000000 0.05821943 Cu + atom_frac 0.94444444 0.05555556 0.07762591 Cu + atom_frac 0.88890057 0.11111252 0.15504505 Cu + atom_frac 0.83332213 0.00000203 0.11635844 Cu + atom_frac 0.94444521 0.05556304 0.13568143 Cu + atom_frac 0.88886671 0.11116771 0.21310637 Cu + atom_frac 0.83332181 0.00000465 0.17436743 Cu + atom_frac 0.94443013 0.05559666 0.19372890 Cu + atom_frac 0.88954182 0.11050528 0.27134878 Cu + atom_frac 0.83306434 -0.00011624 0.23238685 Cu + atom_frac 0.94445839 0.05558565 0.25150001 Cu + atom_frac 0.88888889 0.27777778 0.03881295 Cu + atom_frac 0.94444444 0.22222222 0.01940648 Cu + atom_frac 0.88889066 0.27778729 0.09698907 Cu + atom_frac 0.83333333 0.16666667 0.05821943 Cu + atom_frac 0.94444444 0.22222222 0.07762591 Cu + atom_frac 0.88891559 0.27780380 0.15505265 Cu + atom_frac 0.83332872 0.16667644 0.11636326 Cu + atom_frac 0.94446409 0.22223159 0.13569065 Cu + atom_frac 0.88893117 0.27773397 0.21316845 Cu + atom_frac 0.83333143 0.16668697 0.17437855 Cu + atom_frac 0.94447228 0.22228033 0.19374964 Cu + atom_frac 0.88897107 0.27752100 0.27115555 Cu + atom_frac 0.83348201 0.16655983 0.23251532 Cu + atom_frac 0.94453048 0.22176993 0.25181832 Cu + atom_frac 0.88888889 0.44444444 0.03881295 Cu + atom_frac 0.94444444 0.38888889 0.01940648 Cu + atom_frac 0.88891513 0.44445855 0.09699103 Cu + atom_frac 0.83333333 0.33333333 0.05821943 Cu + atom_frac 0.94444444 0.38888889 0.07762591 Cu + atom_frac 0.88893132 0.44447257 0.15506220 Cu + atom_frac 0.83334660 0.33334715 0.11636545 Cu + atom_frac 0.94447185 0.38890225 0.13569847 Cu + atom_frac 0.88886144 0.44444856 0.21316173 Cu + atom_frac 0.83335642 0.33334090 0.17440066 Cu + atom_frac 0.94445239 0.38888067 0.19379041 Cu + atom_frac 0.88892000 0.44448110 0.27112069 Cu + atom_frac 0.83334335 0.33328035 0.23249304 Cu + atom_frac 0.94441241 0.38875660 0.25176477 Cu + atom_frac 0.88888889 0.61111111 0.03881295 Cu + atom_frac 0.94444444 0.55555556 0.01940648 Cu + atom_frac 0.88889072 0.61110535 0.09698906 Cu + atom_frac 0.83333333 0.50000000 0.05821943 Cu + atom_frac 0.94444444 0.55555556 0.07762591 Cu + atom_frac 0.88891560 0.61112562 0.15505261 Cu + atom_frac 0.83334663 0.50000507 0.11636544 Cu + atom_frac 0.94447189 0.55557843 0.13569846 Cu + atom_frac 0.88893075 0.61123235 0.21316841 Cu + atom_frac 0.83335642 0.50003503 0.17440064 Cu + atom_frac 0.94445243 0.55559915 0.19379039 Cu + atom_frac 0.88897084 0.61149242 0.27115559 Cu + atom_frac 0.83334284 0.50010487 0.23249304 Cu + atom_frac 0.94441190 0.55570103 0.25176475 Cu + atom_frac 0.88888889 0.77777778 0.03881295 Cu + atom_frac 0.94444444 0.72222222 0.01940648 Cu + atom_frac 0.88887944 0.77775909 0.09699158 Cu + atom_frac 0.83333333 0.66666667 0.05821943 Cu + atom_frac 0.94444444 0.72222222 0.07762591 Cu + atom_frac 0.88890057 0.77780198 0.15504503 Cu + atom_frac 0.83332874 0.66665791 0.11636326 Cu + atom_frac 0.94446418 0.72224149 0.13569064 Cu + atom_frac 0.88886658 0.77773446 0.21310631 Cu + atom_frac 0.83333145 0.66666400 0.17437850 Cu + atom_frac 0.94447243 0.72221949 0.19374954 Cu + atom_frac 0.88954121 0.77907885 0.27134925 Cu + atom_frac 0.83348105 0.66696373 0.23251537 Cu + atom_frac 0.94452863 0.72280487 0.25181829 Cu + atom_frac 0.88888889 0.94444444 0.03881295 Cu + atom_frac 0.94444444 0.88888889 0.01940648 Cu + atom_frac 0.88885418 0.94442808 0.09698883 Cu + atom_frac 0.83333333 0.83333333 0.05821943 Cu + atom_frac 0.94444444 0.88888889 0.07762591 Cu + atom_frac 0.88888863 0.94445128 0.15503911 Cu + atom_frac 0.83332205 0.83332558 0.11635844 Cu + atom_frac 0.94444525 0.88889116 0.13568141 Cu + atom_frac 0.88873154 0.94438377 0.21306752 Cu + atom_frac 0.83332169 0.83333673 0.17436739 Cu + atom_frac 0.94443018 0.88886135 0.19372884 Cu + atom_frac 0.88841852 0.94422970 0.27098540 Cu + atom_frac 0.83306399 0.83322285 0.23238688 Cu + atom_frac 0.94445844 0.88891800 0.25150009 Cu + atom_frac 0.00003058 0.00004801 0.28918783 Cu + atom_frac 0.00002894 0.00005668 0.31694884 O + atom_frac 0.00003176 0.00005670 0.30626320 C +------------------------------------------------------------ + +------------------------------------------------------------------------------ + Final output of selected total energy values: + + The following output summarizes some interesting total energy values + at the end of a run (AFTER all relaxation, molecular dynamics, etc.). + + | Total energy of the DFT / Hartree-Fock s.c.f. calculation : -22852511.699329223 eV + | Final zero-broadening corrected energy (caution - metals only) : -22852511.704150721 eV + | For reference only, the value of 1 Hartree used in FHI-aims is : 27.211384500 eV + | For reference only, the overall average (free atom contribution + | + realspace contribution) of the electrostatic potential after + | s.c.f. convergence is : -6.422489693 eV + + Before relying on these values, please be sure to understand exactly which + total energy value is referred to by a given number. Different objects may + all carry the same name 'total energy'. Definitions: + + Total energy of the DFT / Hartree-Fock s.c.f. calculation: + | Note that this energy does not include ANY quantities calculated after the + | s.c.f. cycle, in particular not ANY RPA, MP2, etc. many-body perturbation terms. + + Final zero-broadening corrected energy: + | For metallic systems only, a broadening of the occupation numbers at the Fermi + | level can be extrapolated back to zero broadening by an electron-gas inspired + | formula. For all systems that are not real metals, this value can be + | meaningless and should be avoided. + +------------------------------------------------------------------------------ + Methods described in the following list of references were used in this FHI-aims run. + If you publish the results, please make sure to cite these reference if they apply. + FHI-aims is an academic code, and for our developers (often, Ph.D. students + and postdocs), scientific credit in the community is essential. + Thank you for helping us! + + For any use of FHI-aims, please cite: + + Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, + Xinguo Ren, Karsten Reuter, and Matthias Scheffler + 'Ab initio molecular simulations with numeric atom-centered orbitals' + Computer Physics Communications 180, 2175-2196 (2009) + http://dx.doi.org/10.1016/j.cpc.2009.06.022 + + + The provided symmetry information was generated with SPGlib: + + Atsushi Togo, Yusuke Seto, Dimitar Pashov + SPGlib 1.7.3 obtained from http://spglib.sourceforge.net + Copyright (C) 2008 Atsushi Togo + + + The ELSI infrastructure was used in your run to solve the Kohn-Sham electronic structure. + Please check out http://elsi-interchange.org to learn more. + If scalability is important for your project, please acknowledge ELSI by citing: + + V. W-z. Yu, F. Corsetti, A. Garcia, W. P. Huhn, M. Jacquelin, W. Jia, + B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia, + C. Yang, H. Yang, and V. Blum + 'ELSI: A unified software interface for Kohn-Sham electronic structure solvers' + Computer Physics Communications 222, 267-285 (2018). + http://dx.doi.org/10.1016/j.cpc.2017.09.007 + + + For the real-space grid partitioning and parallelization used in this calculation, please cite: + + Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler, + 'Efficient O(N) integration for all-electron electronic structure calculation' + 'using numerically tabulated basis functions' + Journal of Computational Physics 228, 8367-8379 (2009). + http://dx.doi.org/10.1016/j.jcp.2009.08.008 + + Of course, there are many other important community references, e.g., those cited in the + above references. Our list is limited to references that describe implementations in the + FHI-aims code. The reason is purely practical (length of this list) - please credit others as well. + + One or more s.c.f. cycles took more than 50 s.c.f. iterations. + It might be worth adjusting your convergence settings. For example, + metals need a larger broadening and a smaller "charge_mix_param" value than semiconductors. + +------------------------------------------------------------ + Leaving FHI-aims. + Date : 20240615, Time : 042718.463 + + Computational steps: + | Number of self-consistency cycles : 1042 + | Number of SCF (re)initializations : 13 + | Number of relaxation steps : 12 + + Detailed time accounting : max(cpu_time) wall_clock(cpu1) + | Total time : 142788.545 s 143047.046 s + | Preparation time : 0.454 s 0.453 s + | Boundary condition initalization : 35.305 s 35.127 s + | Grid partitioning : 124.708 s 124.695 s + | Preloading free-atom quantities on grid : 99.486 s 99.497 s + | Free-atom superposition energy : 6.889 s 6.888 s + | Total time for integrations : 26677.995 s 26673.908 s + | Total time for solution of K.-S. equations : 36094.628 s 36100.872 s + | Total time for EV reorthonormalization : 114.426 s 114.488 s + | Total time for density & force components : 56477.839 s 56480.936 s + | Total time for mixing & preconditioning : 11249.192 s 7912.838 s + | Total time for Hartree multipole update : 94.060 s 94.111 s + | Total time for Hartree multipole sum : 9916.652 s 9917.384 s + | Total time for total energy evaluation : 6.047 s 5.223 s + | Total time NSC force correction : 471.270 s 471.445 s + | Total time for scaled ZORA corrections : 0.000 s 0.000 s + | Total time for vdW correction : 1220.645 s 1220.383 s + + Partial memory accounting: + | Residual value for overall tracked memory usage across tasks: 0.000000 MB (should be 0.000000 MB) + | Peak values for overall tracked memory usage: + | Minimum: 243.547 MB (on task 2 after allocating gradient_basis_wave) + | Maximum: 295.864 MB (on task 506 after allocating d_wave) + | Average: 275.494 MB + | Largest tracked array allocation: + | Minimum: 45.576 MB (my_density_matrix on task 136) + | Maximum: 95.539 MB (my_density_matrix on task 508) + | Average: 60.166 MB + Note: These values currently only include a subset of arrays which are explicitly tracked. + The "true" memory usage will be greater. + + Have a nice day. +------------------------------------------------------------ diff --git a/tutorials/tutorial_geometry.ipynb b/tutorials/tutorial_geometry.ipynb index c506820..ec66d47 100644 --- a/tutorials/tutorial_geometry.ipynb +++ b/tutorials/tutorial_geometry.ipynb @@ -13,7 +13,7 @@ }, { "cell_type": "code", - "execution_count": 64, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -25,14 +25,13 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "## Creating a surface slab\n", - "\n", + "## The most useful stuff (IMO)\n", "Let us start by reating a surface slab. First, we load a geometry and print the coordinates of the atoms in it. We are loading an AIMS-geometry, so we use the AimsGeometry class. There are also VaspGeometry and XYZGeometry classes. We use the get_text function to plrint the content of the geometry file." ] }, { "cell_type": "code", - "execution_count": 65, + "execution_count": 2, "metadata": {}, "outputs": [ { @@ -62,7 +61,7 @@ }, { "cell_type": "code", - "execution_count": 66, + "execution_count": 3, "metadata": {}, "outputs": [ { @@ -84,12 +83,39 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "It turns out we loaded a single copper atom. In fact, we loaded a bulk unit cell of copper, containing a single atom. Let's check it we have periodic boundary conditions." + "It turns out we loaded a single copper coloured atom. But is it really copper. Let's check." ] }, { "cell_type": "code", - "execution_count": 67, + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "array([29])" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "geom.get_atomic_numbers_of_atoms()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "It is indeed. In fact, we loaded a bulk unit cell of copper, containing a single atom. Let's check if we have periodic boundary conditions." + ] + }, + { + "cell_type": "code", + "execution_count": 5, "metadata": {}, "outputs": [ { @@ -98,7 +124,7 @@ "True" ] }, - "execution_count": 67, + "execution_count": 5, "metadata": {}, "output_type": "execute_result" } @@ -116,7 +142,7 @@ }, { "cell_type": "code", - "execution_count": 68, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -139,23 +165,50 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Great! We now have a patch of copper atoms. The get_periodic_replica function also replicates the lattice vectors and any other atom-wise property.\n", + "Great! We now have a patch of copper atoms. The get_periodic_replica function also replicates the lattice vectors and any other atom-wise property. Let's now check how many atoms we have." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "64" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "len(geom_rep)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "So we have 64 which is 4 x 4 x 4." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Creating surface slabs\n", "\n", "Let us now create a (111)-surface slab." ] }, { "cell_type": "code", - "execution_count": 69, + "execution_count": 8, "metadata": {}, "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29]\n" - ] - }, { "data": { "image/png": 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", @@ -181,7 +234,7 @@ }, { "cell_type": "code", - "execution_count": 70, + "execution_count": 9, "metadata": {}, "outputs": [ { @@ -203,12 +256,44 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "Now we have a slab, containing three layers. Let us replicate it with the get_periodic_replica function to get a surface unit cell. Note that we replicate 8 times in x, 8 times in y and only 1 time in z direction. I.e. we just keep our 3 layers in z-direction." + "Let's make this really a surface by adding a vacuum of 50 A." + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "lattice_vector 2.54275599 0.00000000 0.00000000\n", + "lattice_vector -1.27137799 2.20209128 0.00000000\n", + "lattice_vector 0.00000000 -0.00000000 54.15230314\n", + "atom -0.00000000 1.46806085 4.15230314 Cu\n", + "atom 0.00000000 0.00000000 0.00000000 Cu\n", + "atom 1.27137799 0.73403043 2.07615157 Cu\n", + "\n" + ] + } + ], + "source": [ + "geom_surf.set_vacuum_height(50)\n", + "\n", + "print(geom_surf.get_text())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we have a surface slab, containing three layers. Let us replicate it with the get_periodic_replica function to get a surface unit cell. Note that we replicate 8 times in x, 8 times in y and only 1 time in z direction. I.e. we just keep our 3 layers in z-direction." ] }, { "cell_type": "code", - "execution_count": 71, + "execution_count": 11, "metadata": {}, "outputs": [ { @@ -227,6 +312,35 @@ "geom_surf_rep.visualise()" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Alternatively we can use the get_slab function. This also allows us to define a specific number of layers." + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "geom_surf_rep = geom.get_slab(4, surface=(1, 1, 1), surface_replica=(8, 8))\n", + "\n", + "geom_surf_rep.visualise(axes=(0,2))" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -238,7 +352,7 @@ }, { "cell_type": "code", - "execution_count": 72, + "execution_count": 13, "metadata": {}, "outputs": [ { @@ -266,7 +380,7 @@ }, { "cell_type": "code", - "execution_count": 73, + "execution_count": 14, "metadata": {}, "outputs": [ { @@ -294,7 +408,7 @@ }, { "cell_type": "code", - "execution_count": 74, + "execution_count": 15, "metadata": {}, "outputs": [], "source": [ @@ -310,7 +424,7 @@ }, { "cell_type": "code", - "execution_count": 75, + "execution_count": 16, "metadata": {}, "outputs": [], "source": [ @@ -327,12 +441,12 @@ }, { "cell_type": "code", - "execution_count": 76, + "execution_count": 17, "metadata": {}, "outputs": [ { "data": { - "image/png": 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", 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", 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" ] @@ -357,12 +471,20 @@ }, { "cell_type": "code", - "execution_count": 77, + "execution_count": 18, "metadata": {}, "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/lukas/Source/dfttools/dfttools/geometry.py:2637: UserWarning: Geometry.getIndicesOfAdsorbates: Substrate is not explicitly defined. Using fallback solution of counting all metal atoms as substrate.\n", + " warnings.warn(\n" + ] + }, { "data": { - "image/png": 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", + "image/png": 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", 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" ] @@ -387,16 +509,16 @@ }, { "cell_type": "code", - "execution_count": 78, + "execution_count": 19, "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "array([ 4.91550000e-05, -2.41797632e-04, 7.15230314e+00])" + "array([ 4.91550000e-05, -2.41797632e-04, 1.33807578e+01])" ] }, - "execution_count": 78, + "execution_count": 19, "metadata": {}, "output_type": "execute_result" } @@ -414,7 +536,7 @@ }, { "cell_type": "code", - "execution_count": 79, + "execution_count": 20, "metadata": {}, "outputs": [ { @@ -442,12 +564,12 @@ }, { "cell_type": "code", - "execution_count": 80, + "execution_count": 21, "metadata": {}, "outputs": [ { "data": { - "image/png": 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", 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", "text/plain": [ "
" ] @@ -470,10 +592,10 @@ "mol.move_all_atoms_by_fractional_coords((4,4,0), lattice_vectors=lattice)\n", "\n", "# Add molecule to slab\n", - "geom_surf_rep += mol\n", + "geom_mol += mol\n", "\n", "# Visualise\n", - "geom_surf_rep.visualise()" + "geom_mol.visualise()" ] }, { @@ -487,11 +609,11 @@ }, { "cell_type": "code", - "execution_count": 81, + "execution_count": 22, "metadata": {}, "outputs": [], "source": [ - "geom_surf_rep.save_to_file('temp/whatever_name_you_facy.in')" + "geom_mol.save_to_file('temp/whatever_name_you_facy.in')" ] }, { @@ -503,7 +625,7 @@ }, { "cell_type": "code", - "execution_count": 82, + "execution_count": 23, "metadata": {}, "outputs": [ { @@ -514,249 +636,1547 @@ "1\n", "20.34204788 0.00000000 0.00000000\n", "-10.17102394 17.61673023 0.00000000\n", - "0.00000000 -0.00000000 6.22845470\n", + "0.00000000 -0.00000000 12.45690941\n", "C Cu H O\n", - "24 192 8 6\n", + "24 256 8 6\n", "Selective dynamics\n", "Cartesian\n", - " 2.58990956 10.17477521 7.15230314\n", - " 1.38535560 9.47142923 7.15230314\n", - " 1.38413640 8.08394742 7.15230314\n", - " 2.61106470 7.37965893 7.15230314\n", - " 2.60739814 5.96492428 7.15230314\n", - " 3.80957969 5.27222579 7.15230314\n", - " 5.02112797 5.96364802 7.15230314\n", - " 5.07584970 7.36189115 7.15230314\n", - " 3.84942058 8.09451903 7.15230314\n", - " 3.82810411 9.52289426 7.15230314\n", - " 5.09533053 10.25456951 7.15230314\n", - " 6.32173296 9.52199616 7.15230314\n", - " 6.34310889 8.09357405 7.15230314\n", - " 7.58140142 7.44186489 7.15230314\n", - " 8.78589220 8.14539924 7.15230314\n", - " 8.78701023 9.53288080 7.15230314\n", - " 7.55999051 10.23702066 7.15230314\n", - " 7.56346010 11.65174422 7.15230314\n", - " 6.36122837 12.34438172 7.15230314\n", - " 5.14982725 11.65281393 7.15230314\n", - " 8.83406689 12.40045624 7.15230314\n", - " 10.07069599 10.25922978 7.15230314\n", - " 1.33663787 5.21641921 7.15230314\n", - " 0.10035370 7.35785040 7.15230314\n", + " 2.58990956 10.17477521 13.38075784\n", + " 1.38535560 9.47142923 13.38075784\n", + " 1.38413640 8.08394742 13.38075784\n", + " 2.61106470 7.37965893 13.38075784\n", + " 2.60739814 5.96492428 13.38075784\n", + " 3.80957969 5.27222579 13.38075784\n", + " 5.02112797 5.96364802 13.38075784\n", + " 5.07584970 7.36189115 13.38075784\n", + " 3.84942058 8.09451903 13.38075784\n", + " 3.82810411 9.52289426 13.38075784\n", + " 5.09533053 10.25456951 13.38075784\n", + " 6.32173296 9.52199616 13.38075784\n", + " 6.34310889 8.09357405 13.38075784\n", + " 7.58140142 7.44186489 13.38075784\n", + " 8.78589220 8.14539924 13.38075784\n", + " 8.78701023 9.53288080 13.38075784\n", + " 7.55999051 10.23702066 13.38075784\n", + " 7.56346010 11.65174422 13.38075784\n", + " 6.36122837 12.34438172 13.38075784\n", + " 5.14982725 11.65281393 13.38075784\n", + " 8.83406689 12.40045624 13.38075784\n", + " 10.07069599 10.25922978 13.38075784\n", + " 1.33663787 5.21641921 13.38075784\n", + " 0.10035370 7.35785040 13.38075784\n", "-0.00000000 1.46806085 4.15230314\n", - 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"geom_vasp = geom_surf_rep.get_instance_of_other_type('vasp')\n", + "geom_vasp = geom_mol.get_instance_of_other_type('vasp')\n", "print(geom_vasp.get_text())" ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## But what if you're like Nils?\n", + "\n", + "If you have specific requirements regarding colours, you can create a vector containing colours. This is what the argument color_list is for." + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "H_color = np.array([255, 255, 255])/255\n", + "C_color = np.array([50, 50, 50])/255\n", + "O_color = np.array([125, 125, 125])/255\n", + "Cu_color = np.array([200, 200, 200])/255\n", + "\n", + "color_list = []\n", + "for species in geom_mol.species:\n", + " if species == 'H':\n", + " color_list.append(H_color)\n", + " if species == 'C':\n", + " color_list.append(C_color)\n", + " if species == 'O':\n", + " color_list.append(O_color)\n", + " if species == 'Cu':\n", + " color_list.append(Cu_color)\n", + "\n", + "geom_mol.visualise(color_list=color_list)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Perfect! In fact color_list and the similarish argument value_list can be used to visualise atom-wise properties of your structure." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Constraints and other atom-wise attributes\n", + "\n", + "Constraints are vitally important for geometry optimisations, MD simulation, and much more. External forces, multiple charges, calculate friction, and other attributes can also be vitally important. Not all of these properties can be used in all codes, and geometry's focus is on FHI aims. Here, we will briefly look at relaxation constraints.\n", + "\n", + "The set_constraints function allows you to apply constraints to specific atoms. It takes two arguments: the indices of the atoms to constrain and the directions in which to restrict relaxation. First, we’ll obtain the atom indices in the lowest layer of our slab and then apply constraints. For this, we use the get_atom_layers_indices function, which returns a dict. In this dictionary, the keys represent atom species, while each value is a nested dictionary with layer heights as keys and lists of atom indices at each height as values." + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "{'Cu': {4.152303136011789: [0, 4, 8, 12, 16, 20, 24, 28, 32, 36, 40, 44, 48, 52, 56, 60, 64, 68, 72, 76, 80, 84, 88, 92, 96, 100, 104, 108, 112, 116, 120, 124, 128, 132, 136, 140, 144, 148, 152, 156, 160, 164, 168, 172, 176, 180, 184, 188, 192, 196, 200, 204, 208, 212, 216, 220, 224, 228, 232, 236, 240, 244, 248, 252], 10.38075784002947: [1, 5, 9, 13, 17, 21, 25, 29, 33, 37, 41, 45, 49, 53, 57, 61, 65, 69, 73, 77, 81, 85, 89, 93, 97, 101, 105, 109, 113, 117, 121, 125, 129, 133, 137, 141, 145, 149, 153, 157, 161, 165, 169, 173, 177, 181, 185, 189, 193, 197, 201, 205, 209, 213, 217, 221, 225, 229, 233, 237, 241, 245, 249, 253], 6.2284547040176825: [2, 6, 10, 14, 18, 22, 26, 30, 34, 38, 42, 46, 50, 54, 58, 62, 66, 70, 74, 78, 82, 86, 90, 94, 98, 102, 106, 110, 114, 118, 122, 126, 130, 134, 138, 142, 146, 150, 154, 158, 162, 166, 170, 174, 178, 182, 186, 190, 194, 198, 202, 206, 210, 214, 218, 222, 226, 230, 234, 238, 242, 246, 250, 254], 8.304606272023577: [3, 7, 11, 15, 19, 23, 27, 31, 35, 39, 43, 47, 51, 55, 59, 63, 67, 71, 75, 79, 83, 87, 91, 95, 99, 103, 107, 111, 115, 119, 123, 127, 131, 135, 139, 143, 147, 151, 155, 159, 163, 167, 171, 175, 179, 183, 187, 191, 195, 199, 203, 207, 211, 215, 219, 223, 227, 231, 235, 239, 243, 247, 251, 255]}, 'C': {13.380757840029482: [256, 257, 258, 259, 260, 261, 262, 263, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 279, 281, 284]}, 'O': {13.380757840029482: [277, 278, 280, 282, 283, 285]}, 'H': {13.380757840029482: [286, 287, 288, 289, 290, 291, 292, 293]}}\n" + ] + } + ], + "source": [ + "layers = geom_mol.get_atom_layers_indices()\n", + "\n", + "print(layers)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We use a simple for loop to get the lowest lying layer." + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[0, 4, 8, 12, 16, 20, 24, 28, 32, 36, 40, 44, 48, 52, 56, 60, 64, 68, 72, 76, 80, 84, 88, 92, 96, 100, 104, 108, 112, 116, 120, 124, 128, 132, 136, 140, 144, 148, 152, 156, 160, 164, 168, 172, 176, 180, 184, 188, 192, 196, 200, 204, 208, 212, 216, 220, 224, 228, 232, 236, 240, 244, 248, 252]\n" + ] + } + ], + "source": [ + "# Get layers of Cu\n", + "layers_Cu = layers['Cu']\n", + "\n", + "# Find height of lowest layer\n", + "height_min = np.inf\n", + "\n", + "for height, atom_indices in layers_Cu.items():\n", + " if height_min > height:\n", + " height_min = height\n", + "\n", + "# Get indices of atoms in lowest layer\n", + "constrain_indices = layers_Cu[height_min]\n", + "\n", + "print(constrain_indices)" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "lattice_vector 20.34204788 0.00000000 0.00000000\n", + "lattice_vector -10.17102394 17.61673023 0.00000000\n", + "lattice_vector 0.00000000 -0.00000000 12.45690941\n", + "atom -0.00000000 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -0.00000000 1.46806085 10.38075784 Cu\n", + "atom 0.00000000 -0.00000000 6.22845470 Cu\n", + "atom 1.27137799 0.73403043 8.30460627 Cu\n", + "atom -1.27137799 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -1.27137799 3.67015213 10.38075784 Cu\n", + "atom -1.27137799 2.20209128 6.22845470 Cu\n", + "atom 0.00000000 2.93612171 8.30460627 Cu\n", + "atom -2.54275599 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -2.54275599 5.87224341 10.38075784 Cu\n", + "atom -2.54275599 4.40418256 6.22845470 Cu\n", + "atom -1.27137799 5.13821298 8.30460627 Cu\n", + "atom -3.81413398 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -3.81413398 8.07433469 10.38075784 Cu\n", + "atom -3.81413398 6.60627384 6.22845470 Cu\n", + "atom -2.54275599 7.34030426 8.30460627 Cu\n", + "atom -5.08551197 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -5.08551197 10.27642597 10.38075784 Cu\n", + "atom -5.08551197 8.80836512 6.22845470 Cu\n", + "atom -3.81413398 9.54239554 8.30460627 Cu\n", + "atom -6.35688996 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -6.35688996 12.47851725 10.38075784 Cu\n", + "atom -6.35688996 11.01045639 6.22845470 Cu\n", + "atom -5.08551197 11.74448682 8.30460627 Cu\n", + "atom -7.62826796 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -7.62826796 14.68060853 10.38075784 Cu\n", + "atom -7.62826796 13.21254767 6.22845470 Cu\n", + "atom -6.35688996 13.94657810 8.30460627 Cu\n", + "atom -8.89964595 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -8.89964595 16.88269980 10.38075784 Cu\n", + "atom -8.89964595 15.41463895 6.22845470 Cu\n", + "atom -7.62826796 16.14866938 8.30460627 Cu\n", + "atom 2.54275599 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 2.54275599 1.46806085 10.38075784 Cu\n", + "atom 2.54275599 -0.00000000 6.22845470 Cu\n", + "atom 3.81413398 0.73403043 8.30460627 Cu\n", + "atom 1.27137799 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 1.27137799 3.67015213 10.38075784 Cu\n", + "atom 1.27137799 2.20209128 6.22845470 Cu\n", + "atom 2.54275599 2.93612171 8.30460627 Cu\n", + "atom -0.00000000 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -0.00000000 5.87224341 10.38075784 Cu\n", + "atom 0.00000000 4.40418256 6.22845470 Cu\n", + "atom 1.27137799 5.13821298 8.30460627 Cu\n", + "atom -1.27137799 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -1.27137799 8.07433469 10.38075784 Cu\n", + "atom -1.27137799 6.60627384 6.22845470 Cu\n", + "atom 0.00000000 7.34030426 8.30460627 Cu\n", + "atom -2.54275599 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -2.54275599 10.27642597 10.38075784 Cu\n", + "atom -2.54275599 8.80836512 6.22845470 Cu\n", + "atom -1.27137799 9.54239554 8.30460627 Cu\n", + "atom -3.81413398 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -3.81413398 12.47851725 10.38075784 Cu\n", + "atom -3.81413398 11.01045639 6.22845470 Cu\n", + "atom -2.54275599 11.74448682 8.30460627 Cu\n", + "atom -5.08551197 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -5.08551197 14.68060853 10.38075784 Cu\n", + "atom -5.08551197 13.21254767 6.22845470 Cu\n", + "atom -3.81413398 13.94657810 8.30460627 Cu\n", + "atom -6.35688996 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -6.35688996 16.88269980 10.38075784 Cu\n", + "atom -6.35688996 15.41463895 6.22845470 Cu\n", + "atom -5.08551197 16.14866938 8.30460627 Cu\n", + "atom 5.08551197 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 5.08551197 1.46806085 10.38075784 Cu\n", + "atom 5.08551197 -0.00000000 6.22845470 Cu\n", + "atom 6.35688996 0.73403043 8.30460627 Cu\n", + "atom 3.81413398 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 3.81413398 3.67015213 10.38075784 Cu\n", + "atom 3.81413398 2.20209128 6.22845470 Cu\n", + "atom 5.08551197 2.93612171 8.30460627 Cu\n", + "atom 2.54275599 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 2.54275599 5.87224341 10.38075784 Cu\n", + "atom 2.54275599 4.40418256 6.22845470 Cu\n", + "atom 3.81413398 5.13821298 8.30460627 Cu\n", + "atom 1.27137799 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 1.27137799 8.07433469 10.38075784 Cu\n", + "atom 1.27137799 6.60627384 6.22845470 Cu\n", + "atom 2.54275599 7.34030426 8.30460627 Cu\n", + "atom -0.00000000 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -0.00000000 10.27642597 10.38075784 Cu\n", + "atom 0.00000000 8.80836512 6.22845470 Cu\n", + "atom 1.27137799 9.54239554 8.30460627 Cu\n", + "atom -1.27137799 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -1.27137799 12.47851725 10.38075784 Cu\n", + "atom -1.27137799 11.01045639 6.22845470 Cu\n", + "atom -0.00000000 11.74448682 8.30460627 Cu\n", + "atom -2.54275599 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -2.54275599 14.68060853 10.38075784 Cu\n", + "atom -2.54275599 13.21254767 6.22845470 Cu\n", + "atom -1.27137799 13.94657810 8.30460627 Cu\n", + "atom -3.81413398 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -3.81413398 16.88269980 10.38075784 Cu\n", + "atom -3.81413398 15.41463895 6.22845470 Cu\n", + "atom -2.54275599 16.14866938 8.30460627 Cu\n", + "atom 7.62826796 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 7.62826796 1.46806085 10.38075784 Cu\n", + "atom 7.62826796 -0.00000000 6.22845470 Cu\n", + "atom 8.89964595 0.73403043 8.30460627 Cu\n", + "atom 6.35688996 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 6.35688996 3.67015213 10.38075784 Cu\n", + "atom 6.35688996 2.20209128 6.22845470 Cu\n", + "atom 7.62826796 2.93612171 8.30460627 Cu\n", + "atom 5.08551197 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 5.08551197 5.87224341 10.38075784 Cu\n", + "atom 5.08551197 4.40418256 6.22845470 Cu\n", + "atom 6.35688996 5.13821298 8.30460627 Cu\n", + "atom 3.81413398 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 3.81413398 8.07433469 10.38075784 Cu\n", + "atom 3.81413398 6.60627384 6.22845470 Cu\n", + "atom 5.08551197 7.34030426 8.30460627 Cu\n", + "atom 2.54275599 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 2.54275599 10.27642597 10.38075784 Cu\n", + "atom 2.54275599 8.80836512 6.22845470 Cu\n", + "atom 3.81413398 9.54239554 8.30460627 Cu\n", + "atom 1.27137799 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 1.27137799 12.47851725 10.38075784 Cu\n", + "atom 1.27137799 11.01045639 6.22845470 Cu\n", + "atom 2.54275599 11.74448682 8.30460627 Cu\n", + "atom -0.00000000 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -0.00000000 14.68060853 10.38075784 Cu\n", + "atom 0.00000000 13.21254767 6.22845470 Cu\n", + "atom 1.27137799 13.94657810 8.30460627 Cu\n", + "atom -1.27137799 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom -1.27137799 16.88269980 10.38075784 Cu\n", + "atom -1.27137799 15.41463895 6.22845470 Cu\n", + "atom 0.00000000 16.14866938 8.30460627 Cu\n", + "atom 10.17102394 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 10.17102394 1.46806085 10.38075784 Cu\n", + "atom 10.17102394 -0.00000000 6.22845470 Cu\n", + "atom 11.44240193 0.73403043 8.30460627 Cu\n", + "atom 8.89964595 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 8.89964595 3.67015213 10.38075784 Cu\n", + "atom 8.89964595 2.20209128 6.22845470 Cu\n", + "atom 10.17102394 2.93612171 8.30460627 Cu\n", + "atom 7.62826796 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 7.62826796 5.87224341 10.38075784 Cu\n", + "atom 7.62826796 4.40418256 6.22845470 Cu\n", + "atom 8.89964595 5.13821298 8.30460627 Cu\n", + "atom 6.35688996 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 6.35688996 8.07433469 10.38075784 Cu\n", + "atom 6.35688996 6.60627384 6.22845470 Cu\n", + "atom 7.62826796 7.34030426 8.30460627 Cu\n", + "atom 5.08551197 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 5.08551197 10.27642597 10.38075784 Cu\n", + "atom 5.08551197 8.80836512 6.22845470 Cu\n", + "atom 6.35688996 9.54239554 8.30460627 Cu\n", + "atom 3.81413398 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 3.81413398 12.47851725 10.38075784 Cu\n", + "atom 3.81413398 11.01045639 6.22845470 Cu\n", + "atom 5.08551197 11.74448682 8.30460627 Cu\n", + "atom 2.54275599 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 2.54275599 14.68060853 10.38075784 Cu\n", + "atom 2.54275599 13.21254767 6.22845470 Cu\n", + "atom 3.81413398 13.94657810 8.30460627 Cu\n", + "atom 1.27137799 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 1.27137799 16.88269980 10.38075784 Cu\n", + "atom 1.27137799 15.41463895 6.22845470 Cu\n", + "atom 2.54275599 16.14866938 8.30460627 Cu\n", + "atom 12.71377993 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 12.71377993 1.46806085 10.38075784 Cu\n", + "atom 12.71377993 -0.00000000 6.22845470 Cu\n", + "atom 13.98515792 0.73403043 8.30460627 Cu\n", + "atom 11.44240193 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 11.44240193 3.67015213 10.38075784 Cu\n", + "atom 11.44240193 2.20209128 6.22845470 Cu\n", + "atom 12.71377993 2.93612171 8.30460627 Cu\n", + "atom 10.17102394 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 10.17102394 5.87224341 10.38075784 Cu\n", + "atom 10.17102394 4.40418256 6.22845470 Cu\n", + "atom 11.44240193 5.13821298 8.30460627 Cu\n", + "atom 8.89964595 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 8.89964595 8.07433469 10.38075784 Cu\n", + "atom 8.89964595 6.60627384 6.22845470 Cu\n", + "atom 10.17102394 7.34030426 8.30460627 Cu\n", + "atom 7.62826796 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 7.62826796 10.27642597 10.38075784 Cu\n", + "atom 7.62826796 8.80836512 6.22845470 Cu\n", + "atom 8.89964595 9.54239554 8.30460627 Cu\n", + "atom 6.35688996 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 6.35688996 12.47851725 10.38075784 Cu\n", + "atom 6.35688996 11.01045639 6.22845470 Cu\n", + "atom 7.62826796 11.74448682 8.30460627 Cu\n", + "atom 5.08551197 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 5.08551197 14.68060853 10.38075784 Cu\n", + "atom 5.08551197 13.21254767 6.22845470 Cu\n", + "atom 6.35688996 13.94657810 8.30460627 Cu\n", + "atom 3.81413398 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 3.81413398 16.88269980 10.38075784 Cu\n", + "atom 3.81413398 15.41463895 6.22845470 Cu\n", + "atom 5.08551197 16.14866938 8.30460627 Cu\n", + "atom 15.25653591 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 15.25653591 1.46806085 10.38075784 Cu\n", + "atom 15.25653591 -0.00000000 6.22845470 Cu\n", + "atom 16.52791390 0.73403043 8.30460627 Cu\n", + "atom 13.98515792 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 13.98515792 3.67015213 10.38075784 Cu\n", + "atom 13.98515792 2.20209128 6.22845470 Cu\n", + "atom 15.25653591 2.93612171 8.30460627 Cu\n", + "atom 12.71377993 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 12.71377993 5.87224341 10.38075784 Cu\n", + "atom 12.71377993 4.40418256 6.22845470 Cu\n", + "atom 13.98515792 5.13821298 8.30460627 Cu\n", + "atom 11.44240193 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 11.44240193 8.07433469 10.38075784 Cu\n", + "atom 11.44240193 6.60627384 6.22845470 Cu\n", + "atom 12.71377993 7.34030426 8.30460627 Cu\n", + "atom 10.17102394 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 10.17102394 10.27642597 10.38075784 Cu\n", + "atom 10.17102394 8.80836512 6.22845470 Cu\n", + "atom 11.44240193 9.54239554 8.30460627 Cu\n", + "atom 8.89964595 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 8.89964595 12.47851725 10.38075784 Cu\n", + "atom 8.89964595 11.01045639 6.22845470 Cu\n", + "atom 10.17102394 11.74448682 8.30460627 Cu\n", + "atom 7.62826796 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 7.62826796 14.68060853 10.38075784 Cu\n", + "atom 7.62826796 13.21254767 6.22845470 Cu\n", + "atom 8.89964595 13.94657810 8.30460627 Cu\n", + "atom 6.35688996 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 6.35688996 16.88269980 10.38075784 Cu\n", + "atom 6.35688996 15.41463895 6.22845470 Cu\n", + "atom 7.62826796 16.14866938 8.30460627 Cu\n", + "atom 17.79929190 1.46806085 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 17.79929190 1.46806085 10.38075784 Cu\n", + "atom 17.79929190 -0.00000000 6.22845470 Cu\n", + "atom 19.07066989 0.73403043 8.30460627 Cu\n", + "atom 16.52791390 3.67015213 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 16.52791390 3.67015213 10.38075784 Cu\n", + "atom 16.52791390 2.20209128 6.22845470 Cu\n", + "atom 17.79929190 2.93612171 8.30460627 Cu\n", + "atom 15.25653591 5.87224341 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 15.25653591 5.87224341 10.38075784 Cu\n", + "atom 15.25653591 4.40418256 6.22845470 Cu\n", + "atom 16.52791390 5.13821298 8.30460627 Cu\n", + "atom 13.98515792 8.07433469 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 13.98515792 8.07433469 10.38075784 Cu\n", + "atom 13.98515792 6.60627384 6.22845470 Cu\n", + "atom 15.25653591 7.34030426 8.30460627 Cu\n", + "atom 12.71377993 10.27642597 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 12.71377993 10.27642597 10.38075784 Cu\n", + "atom 12.71377993 8.80836512 6.22845470 Cu\n", + "atom 13.98515792 9.54239554 8.30460627 Cu\n", + "atom 11.44240193 12.47851725 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 11.44240193 12.47851725 10.38075784 Cu\n", + "atom 11.44240193 11.01045639 6.22845470 Cu\n", + "atom 12.71377993 11.74448682 8.30460627 Cu\n", + "atom 10.17102394 14.68060853 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 10.17102394 14.68060853 10.38075784 Cu\n", + "atom 10.17102394 13.21254767 6.22845470 Cu\n", + "atom 11.44240193 13.94657810 8.30460627 Cu\n", + "atom 8.89964595 16.88269980 4.15230314 Cu\n", + "constrain_relaxation .true.\n", + "atom 8.89964595 16.88269980 10.38075784 Cu\n", + "atom 8.89964595 15.41463895 6.22845470 Cu\n", + "atom 10.17102394 16.14866938 8.30460627 Cu\n", + "atom 2.58990956 10.17477521 13.38075784 C\n", + "atom 1.38535560 9.47142923 13.38075784 C\n", + "atom 1.38413640 8.08394742 13.38075784 C\n", + "atom 2.61106470 7.37965893 13.38075784 C\n", + "atom 2.60739814 5.96492428 13.38075784 C\n", + "atom 3.80957969 5.27222579 13.38075784 C\n", + "atom 5.02112797 5.96364802 13.38075784 C\n", + "atom 5.07584970 7.36189115 13.38075784 C\n", + "atom 3.84942058 8.09451903 13.38075784 C\n", + "atom 3.82810411 9.52289426 13.38075784 C\n", + "atom 5.09533053 10.25456951 13.38075784 C\n", + "atom 6.32173296 9.52199616 13.38075784 C\n", + "atom 6.34310889 8.09357405 13.38075784 C\n", + "atom 7.58140142 7.44186489 13.38075784 C\n", + "atom 8.78589220 8.14539924 13.38075784 C\n", + "atom 8.78701023 9.53288080 13.38075784 C\n", + "atom 7.55999051 10.23702066 13.38075784 C\n", + "atom 7.56346010 11.65174422 13.38075784 C\n", + "atom 6.36122837 12.34438172 13.38075784 C\n", + "atom 5.14982725 11.65281393 13.38075784 C\n", + "atom 8.83406689 12.40045624 13.38075784 C\n", + "atom 8.93186580 13.60334267 13.38075784 O\n", + "atom 10.01210689 11.65285527 13.38075784 O\n", + "atom 10.07069599 10.25922978 13.38075784 C\n", + "atom 11.16130553 9.74234597 13.38075784 O\n", + "atom 1.33663787 5.21641921 13.38075784 C\n", + "atom 1.23859031 4.01356703 13.38075784 O\n", + "atom 0.15871103 5.96421874 13.38075784 O\n", + "atom 0.10035370 7.35785040 13.38075784 C\n", + "atom -0.99016279 7.87496530 13.38075784 O\n", + "atom 2.54523722 11.26113195 13.38075784 H\n", + "atom 0.43156724 9.99678275 13.38075784 H\n", + "atom 3.78791798 4.18354267 13.38075784 H\n", + "atom 5.93940125 5.38146144 13.38075784 H\n", + "atom 7.62626881 6.35550304 13.38075784 H\n", + "atom 9.73977499 7.62020328 13.38075784 H\n", + "atom 6.38275815 13.43305986 13.38075784 H\n", + "atom 4.23142910 12.23478025 13.38075784 H\n", + "\n" + ] + } + ], + "source": [ + "geom_mol.set_constraints(constrain_indices, constrain_dim_flags=[True, True, True])\n", + "\n", + "print(geom_mol.get_text())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Cool! We have constrained the Cu atoms lying at a height of 0 A. But what if we wanted to only constrain the x and y directions? Let's first free all constraints and then set them again only for x and y." + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "lattice_vector 20.34204788 0.00000000 0.00000000\n", + "lattice_vector -10.17102394 17.61673023 0.00000000\n", + "lattice_vector 0.00000000 -0.00000000 12.45690941\n", + "atom -0.00000000 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -0.00000000 1.46806085 10.38075784 Cu\n", + "atom 0.00000000 -0.00000000 6.22845470 Cu\n", + "atom 1.27137799 0.73403043 8.30460627 Cu\n", + "atom -1.27137799 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -1.27137799 3.67015213 10.38075784 Cu\n", + "atom -1.27137799 2.20209128 6.22845470 Cu\n", + "atom 0.00000000 2.93612171 8.30460627 Cu\n", + "atom -2.54275599 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -2.54275599 5.87224341 10.38075784 Cu\n", + "atom -2.54275599 4.40418256 6.22845470 Cu\n", + "atom -1.27137799 5.13821298 8.30460627 Cu\n", + "atom -3.81413398 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -3.81413398 8.07433469 10.38075784 Cu\n", + "atom -3.81413398 6.60627384 6.22845470 Cu\n", + "atom -2.54275599 7.34030426 8.30460627 Cu\n", + "atom -5.08551197 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -5.08551197 10.27642597 10.38075784 Cu\n", + "atom -5.08551197 8.80836512 6.22845470 Cu\n", + "atom -3.81413398 9.54239554 8.30460627 Cu\n", + "atom -6.35688996 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -6.35688996 12.47851725 10.38075784 Cu\n", + "atom -6.35688996 11.01045639 6.22845470 Cu\n", + "atom -5.08551197 11.74448682 8.30460627 Cu\n", + "atom -7.62826796 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -7.62826796 14.68060853 10.38075784 Cu\n", + "atom -7.62826796 13.21254767 6.22845470 Cu\n", + "atom -6.35688996 13.94657810 8.30460627 Cu\n", + "atom -8.89964595 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -8.89964595 16.88269980 10.38075784 Cu\n", + "atom -8.89964595 15.41463895 6.22845470 Cu\n", + "atom -7.62826796 16.14866938 8.30460627 Cu\n", + "atom 2.54275599 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 2.54275599 1.46806085 10.38075784 Cu\n", + "atom 2.54275599 -0.00000000 6.22845470 Cu\n", + "atom 3.81413398 0.73403043 8.30460627 Cu\n", + "atom 1.27137799 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 1.27137799 3.67015213 10.38075784 Cu\n", + "atom 1.27137799 2.20209128 6.22845470 Cu\n", + "atom 2.54275599 2.93612171 8.30460627 Cu\n", + "atom -0.00000000 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -0.00000000 5.87224341 10.38075784 Cu\n", + "atom 0.00000000 4.40418256 6.22845470 Cu\n", + "atom 1.27137799 5.13821298 8.30460627 Cu\n", + "atom -1.27137799 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -1.27137799 8.07433469 10.38075784 Cu\n", + "atom -1.27137799 6.60627384 6.22845470 Cu\n", + "atom 0.00000000 7.34030426 8.30460627 Cu\n", + "atom -2.54275599 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -2.54275599 10.27642597 10.38075784 Cu\n", + "atom -2.54275599 8.80836512 6.22845470 Cu\n", + "atom -1.27137799 9.54239554 8.30460627 Cu\n", + "atom -3.81413398 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -3.81413398 12.47851725 10.38075784 Cu\n", + "atom -3.81413398 11.01045639 6.22845470 Cu\n", + "atom -2.54275599 11.74448682 8.30460627 Cu\n", + "atom -5.08551197 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -5.08551197 14.68060853 10.38075784 Cu\n", + "atom -5.08551197 13.21254767 6.22845470 Cu\n", + "atom -3.81413398 13.94657810 8.30460627 Cu\n", + "atom -6.35688996 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -6.35688996 16.88269980 10.38075784 Cu\n", + "atom -6.35688996 15.41463895 6.22845470 Cu\n", + "atom -5.08551197 16.14866938 8.30460627 Cu\n", + "atom 5.08551197 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 5.08551197 1.46806085 10.38075784 Cu\n", + "atom 5.08551197 -0.00000000 6.22845470 Cu\n", + "atom 6.35688996 0.73403043 8.30460627 Cu\n", + "atom 3.81413398 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 3.81413398 3.67015213 10.38075784 Cu\n", + "atom 3.81413398 2.20209128 6.22845470 Cu\n", + "atom 5.08551197 2.93612171 8.30460627 Cu\n", + "atom 2.54275599 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 2.54275599 5.87224341 10.38075784 Cu\n", + "atom 2.54275599 4.40418256 6.22845470 Cu\n", + "atom 3.81413398 5.13821298 8.30460627 Cu\n", + "atom 1.27137799 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 1.27137799 8.07433469 10.38075784 Cu\n", + "atom 1.27137799 6.60627384 6.22845470 Cu\n", + "atom 2.54275599 7.34030426 8.30460627 Cu\n", + "atom -0.00000000 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -0.00000000 10.27642597 10.38075784 Cu\n", + "atom 0.00000000 8.80836512 6.22845470 Cu\n", + "atom 1.27137799 9.54239554 8.30460627 Cu\n", + "atom -1.27137799 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -1.27137799 12.47851725 10.38075784 Cu\n", + "atom -1.27137799 11.01045639 6.22845470 Cu\n", + "atom -0.00000000 11.74448682 8.30460627 Cu\n", + "atom -2.54275599 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -2.54275599 14.68060853 10.38075784 Cu\n", + "atom -2.54275599 13.21254767 6.22845470 Cu\n", + "atom -1.27137799 13.94657810 8.30460627 Cu\n", + "atom -3.81413398 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -3.81413398 16.88269980 10.38075784 Cu\n", + "atom -3.81413398 15.41463895 6.22845470 Cu\n", + "atom -2.54275599 16.14866938 8.30460627 Cu\n", + "atom 7.62826796 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 7.62826796 1.46806085 10.38075784 Cu\n", + "atom 7.62826796 -0.00000000 6.22845470 Cu\n", + "atom 8.89964595 0.73403043 8.30460627 Cu\n", + "atom 6.35688996 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 6.35688996 3.67015213 10.38075784 Cu\n", + "atom 6.35688996 2.20209128 6.22845470 Cu\n", + "atom 7.62826796 2.93612171 8.30460627 Cu\n", + "atom 5.08551197 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 5.08551197 5.87224341 10.38075784 Cu\n", + "atom 5.08551197 4.40418256 6.22845470 Cu\n", + "atom 6.35688996 5.13821298 8.30460627 Cu\n", + "atom 3.81413398 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 3.81413398 8.07433469 10.38075784 Cu\n", + "atom 3.81413398 6.60627384 6.22845470 Cu\n", + "atom 5.08551197 7.34030426 8.30460627 Cu\n", + "atom 2.54275599 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 2.54275599 10.27642597 10.38075784 Cu\n", + "atom 2.54275599 8.80836512 6.22845470 Cu\n", + "atom 3.81413398 9.54239554 8.30460627 Cu\n", + "atom 1.27137799 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 1.27137799 12.47851725 10.38075784 Cu\n", + "atom 1.27137799 11.01045639 6.22845470 Cu\n", + "atom 2.54275599 11.74448682 8.30460627 Cu\n", + "atom -0.00000000 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -0.00000000 14.68060853 10.38075784 Cu\n", + "atom 0.00000000 13.21254767 6.22845470 Cu\n", + "atom 1.27137799 13.94657810 8.30460627 Cu\n", + "atom -1.27137799 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom -1.27137799 16.88269980 10.38075784 Cu\n", + "atom -1.27137799 15.41463895 6.22845470 Cu\n", + "atom 0.00000000 16.14866938 8.30460627 Cu\n", + "atom 10.17102394 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 10.17102394 1.46806085 10.38075784 Cu\n", + "atom 10.17102394 -0.00000000 6.22845470 Cu\n", + "atom 11.44240193 0.73403043 8.30460627 Cu\n", + "atom 8.89964595 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 8.89964595 3.67015213 10.38075784 Cu\n", + "atom 8.89964595 2.20209128 6.22845470 Cu\n", + "atom 10.17102394 2.93612171 8.30460627 Cu\n", + "atom 7.62826796 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 7.62826796 5.87224341 10.38075784 Cu\n", + "atom 7.62826796 4.40418256 6.22845470 Cu\n", + "atom 8.89964595 5.13821298 8.30460627 Cu\n", + "atom 6.35688996 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 6.35688996 8.07433469 10.38075784 Cu\n", + "atom 6.35688996 6.60627384 6.22845470 Cu\n", + "atom 7.62826796 7.34030426 8.30460627 Cu\n", + "atom 5.08551197 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 5.08551197 10.27642597 10.38075784 Cu\n", + "atom 5.08551197 8.80836512 6.22845470 Cu\n", + "atom 6.35688996 9.54239554 8.30460627 Cu\n", + "atom 3.81413398 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 3.81413398 12.47851725 10.38075784 Cu\n", + "atom 3.81413398 11.01045639 6.22845470 Cu\n", + "atom 5.08551197 11.74448682 8.30460627 Cu\n", + "atom 2.54275599 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 2.54275599 14.68060853 10.38075784 Cu\n", + "atom 2.54275599 13.21254767 6.22845470 Cu\n", + "atom 3.81413398 13.94657810 8.30460627 Cu\n", + "atom 1.27137799 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 1.27137799 16.88269980 10.38075784 Cu\n", + "atom 1.27137799 15.41463895 6.22845470 Cu\n", + "atom 2.54275599 16.14866938 8.30460627 Cu\n", + "atom 12.71377993 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 12.71377993 1.46806085 10.38075784 Cu\n", + "atom 12.71377993 -0.00000000 6.22845470 Cu\n", + "atom 13.98515792 0.73403043 8.30460627 Cu\n", + "atom 11.44240193 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 11.44240193 3.67015213 10.38075784 Cu\n", + "atom 11.44240193 2.20209128 6.22845470 Cu\n", + "atom 12.71377993 2.93612171 8.30460627 Cu\n", + "atom 10.17102394 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 10.17102394 5.87224341 10.38075784 Cu\n", + "atom 10.17102394 4.40418256 6.22845470 Cu\n", + "atom 11.44240193 5.13821298 8.30460627 Cu\n", + "atom 8.89964595 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 8.89964595 8.07433469 10.38075784 Cu\n", + "atom 8.89964595 6.60627384 6.22845470 Cu\n", + "atom 10.17102394 7.34030426 8.30460627 Cu\n", + "atom 7.62826796 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 7.62826796 10.27642597 10.38075784 Cu\n", + "atom 7.62826796 8.80836512 6.22845470 Cu\n", + "atom 8.89964595 9.54239554 8.30460627 Cu\n", + "atom 6.35688996 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 6.35688996 12.47851725 10.38075784 Cu\n", + "atom 6.35688996 11.01045639 6.22845470 Cu\n", + "atom 7.62826796 11.74448682 8.30460627 Cu\n", + "atom 5.08551197 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 5.08551197 14.68060853 10.38075784 Cu\n", + "atom 5.08551197 13.21254767 6.22845470 Cu\n", + "atom 6.35688996 13.94657810 8.30460627 Cu\n", + "atom 3.81413398 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 3.81413398 16.88269980 10.38075784 Cu\n", + "atom 3.81413398 15.41463895 6.22845470 Cu\n", + "atom 5.08551197 16.14866938 8.30460627 Cu\n", + "atom 15.25653591 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 15.25653591 1.46806085 10.38075784 Cu\n", + "atom 15.25653591 -0.00000000 6.22845470 Cu\n", + "atom 16.52791390 0.73403043 8.30460627 Cu\n", + "atom 13.98515792 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 13.98515792 3.67015213 10.38075784 Cu\n", + "atom 13.98515792 2.20209128 6.22845470 Cu\n", + "atom 15.25653591 2.93612171 8.30460627 Cu\n", + "atom 12.71377993 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 12.71377993 5.87224341 10.38075784 Cu\n", + "atom 12.71377993 4.40418256 6.22845470 Cu\n", + "atom 13.98515792 5.13821298 8.30460627 Cu\n", + "atom 11.44240193 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 11.44240193 8.07433469 10.38075784 Cu\n", + "atom 11.44240193 6.60627384 6.22845470 Cu\n", + "atom 12.71377993 7.34030426 8.30460627 Cu\n", + "atom 10.17102394 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 10.17102394 10.27642597 10.38075784 Cu\n", + "atom 10.17102394 8.80836512 6.22845470 Cu\n", + "atom 11.44240193 9.54239554 8.30460627 Cu\n", + "atom 8.89964595 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 8.89964595 12.47851725 10.38075784 Cu\n", + "atom 8.89964595 11.01045639 6.22845470 Cu\n", + "atom 10.17102394 11.74448682 8.30460627 Cu\n", + "atom 7.62826796 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 7.62826796 14.68060853 10.38075784 Cu\n", + "atom 7.62826796 13.21254767 6.22845470 Cu\n", + "atom 8.89964595 13.94657810 8.30460627 Cu\n", + "atom 6.35688996 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 6.35688996 16.88269980 10.38075784 Cu\n", + "atom 6.35688996 15.41463895 6.22845470 Cu\n", + "atom 7.62826796 16.14866938 8.30460627 Cu\n", + "atom 17.79929190 1.46806085 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 17.79929190 1.46806085 10.38075784 Cu\n", + "atom 17.79929190 -0.00000000 6.22845470 Cu\n", + "atom 19.07066989 0.73403043 8.30460627 Cu\n", + "atom 16.52791390 3.67015213 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 16.52791390 3.67015213 10.38075784 Cu\n", + "atom 16.52791390 2.20209128 6.22845470 Cu\n", + "atom 17.79929190 2.93612171 8.30460627 Cu\n", + "atom 15.25653591 5.87224341 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 15.25653591 5.87224341 10.38075784 Cu\n", + "atom 15.25653591 4.40418256 6.22845470 Cu\n", + "atom 16.52791390 5.13821298 8.30460627 Cu\n", + "atom 13.98515792 8.07433469 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 13.98515792 8.07433469 10.38075784 Cu\n", + "atom 13.98515792 6.60627384 6.22845470 Cu\n", + "atom 15.25653591 7.34030426 8.30460627 Cu\n", + "atom 12.71377993 10.27642597 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 12.71377993 10.27642597 10.38075784 Cu\n", + "atom 12.71377993 8.80836512 6.22845470 Cu\n", + "atom 13.98515792 9.54239554 8.30460627 Cu\n", + "atom 11.44240193 12.47851725 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 11.44240193 12.47851725 10.38075784 Cu\n", + "atom 11.44240193 11.01045639 6.22845470 Cu\n", + "atom 12.71377993 11.74448682 8.30460627 Cu\n", + "atom 10.17102394 14.68060853 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 10.17102394 14.68060853 10.38075784 Cu\n", + "atom 10.17102394 13.21254767 6.22845470 Cu\n", + "atom 11.44240193 13.94657810 8.30460627 Cu\n", + "atom 8.89964595 16.88269980 4.15230314 Cu\n", + "constrain_relaxation x\n", + "constrain_relaxation y\n", + "atom 8.89964595 16.88269980 10.38075784 Cu\n", + "atom 8.89964595 15.41463895 6.22845470 Cu\n", + "atom 10.17102394 16.14866938 8.30460627 Cu\n", + "\n" + ] + } + ], + "source": [ + "geom_surf_rep.free_all_constraints()\n", + "\n", + "geom_surf_rep.set_constraints(constrain_indices, constrain_dim_flags=[True, True, False])\n", + "\n", + "print(geom_surf_rep.get_text())" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Symmetries\n", + "\n", + "Geometries often have symmetries and these are very important. Nils tells me that ***everything*** can be derived from symmetries. So lets see what symmetries our strutures have. (Currently symmetries are only implemented for periodic structures. Feel free of implement symmetries for clusters.)\n", + "\n", + "We start with the primitive bulk." + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "48\n", + "[[1 0 0]\n", + " [0 1 0]\n", + " [0 0 1]]\n", + "[[-1 0 0]\n", + " [ 0 -1 0]\n", + " [ 0 0 -1]]\n", + "[[ 0 0 -1]\n", + " [-1 0 0]\n", + " [ 1 1 1]]\n", + "[[ 0 0 1]\n", + " [ 1 0 0]\n", + " [-1 -1 -1]]\n", + "[[-1 -1 -1]\n", + " [ 0 0 1]\n", + " [ 0 1 0]]\n", + "[[ 1 1 1]\n", + " [ 0 0 -1]\n", + " [ 0 -1 0]]\n", + "[[ 0 -1 0]\n", + " [ 1 1 1]\n", + " [-1 0 0]]\n", + "[[ 0 1 0]\n", + " [-1 -1 -1]\n", + " [ 1 0 0]]\n", + "[[ 0 1 0]\n", + " [ 1 0 0]\n", + " [-1 -1 -1]]\n", + "[[ 0 -1 0]\n", + " [-1 0 0]\n", + " [ 1 1 1]]\n", + "[[-1 0 0]\n", + " [ 0 0 -1]\n", + " [ 0 -1 0]]\n", + "[[1 0 0]\n", + " [0 0 1]\n", + " [0 1 0]]\n", + "[[ 0 0 1]\n", + " [-1 -1 -1]\n", + " [ 1 0 0]]\n", + "[[ 0 0 -1]\n", + " [ 1 1 1]\n", + " [-1 0 0]]\n", + "[[ 1 1 1]\n", + " [ 0 -1 0]\n", + " [ 0 0 -1]]\n", + "[[-1 -1 -1]\n", + " [ 0 1 0]\n", + " [ 0 0 1]]\n", + "[[0 1 0]\n", + " [0 0 1]\n", + " [1 0 0]]\n", + "[[ 0 -1 0]\n", + " [ 0 0 -1]\n", + " [-1 0 0]]\n", + "[[-1 0 0]\n", + " [ 1 1 1]\n", + " [ 0 0 -1]]\n", + "[[ 1 0 0]\n", + " [-1 -1 -1]\n", + " [ 0 0 1]]\n", + "[[ 0 0 1]\n", + " [ 0 1 0]\n", + " [-1 -1 -1]]\n", + "[[ 0 0 -1]\n", + " [ 0 -1 0]\n", + " [ 1 1 1]]\n", + "[[ 1 1 1]\n", + " [-1 0 0]\n", + " [ 0 -1 0]]\n", + "[[-1 -1 -1]\n", + " [ 1 0 0]\n", + " [ 0 1 0]]\n", + "[[ 1 0 0]\n", + " [-1 -1 -1]\n", + " [ 0 1 0]]\n", + "[[-1 0 0]\n", + " [ 1 1 1]\n", + " [ 0 -1 0]]\n", + "[[ 0 0 -1]\n", + " [ 0 -1 0]\n", + " [-1 0 0]]\n", + "[[0 0 1]\n", + " [0 1 0]\n", + " [1 0 0]]\n", + "[[-1 -1 -1]\n", + " [ 1 0 0]\n", + " [ 0 0 1]]\n", + "[[ 1 1 1]\n", + " [-1 0 0]\n", + " [ 0 0 -1]]\n", + "[[ 0 -1 0]\n", + " [ 0 0 -1]\n", + " [ 1 1 1]]\n", + "[[ 0 1 0]\n", + " [ 0 0 1]\n", + " [-1 -1 -1]]\n", + "[[0 0 1]\n", + " [1 0 0]\n", + " [0 1 0]]\n", + "[[ 0 0 -1]\n", + " [-1 0 0]\n", + " [ 0 -1 0]]\n", + "[[ 1 1 1]\n", + " [ 0 0 -1]\n", + " [-1 0 0]]\n", + "[[-1 -1 -1]\n", + " [ 0 0 1]\n", + " [ 1 0 0]]\n", + "[[ 0 1 0]\n", + " [-1 -1 -1]\n", + " [ 0 0 1]]\n", + "[[ 0 -1 0]\n", + " [ 1 1 1]\n", + " [ 0 0 -1]]\n", + "[[-1 0 0]\n", + " [ 0 -1 0]\n", + " [ 1 1 1]]\n", + "[[ 1 0 0]\n", + " [ 0 1 0]\n", + " [-1 -1 -1]]\n", + "[[-1 -1 -1]\n", + " [ 0 1 0]\n", + " [ 1 0 0]]\n", + "[[ 1 1 1]\n", + " [ 0 -1 0]\n", + " [-1 0 0]]\n", + "[[ 0 -1 0]\n", + " [-1 0 0]\n", + " [ 0 0 -1]]\n", + "[[0 1 0]\n", + " [1 0 0]\n", + " [0 0 1]]\n", + "[[ 1 0 0]\n", + " [ 0 0 1]\n", + " [-1 -1 -1]]\n", + "[[-1 0 0]\n", + " [ 0 0 -1]\n", + " [ 1 1 1]]\n", + "[[ 0 0 -1]\n", + " [ 1 1 1]\n", + " [ 0 -1 0]]\n", + "[[ 0 0 1]\n", + " [-1 -1 -1]\n", + " [ 0 1 0]]\n" + ] + } + ], + "source": [ + "rotations, translations = geom.get_symmetries()\n", + "\n", + "print('number of symmetries', len(rotations))\n", + "\n", + "for R in rotations:\n", + " print(R)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The primitive bulk has 48 symmetry operations (including improper rotations), as we'd expect for an FCC crystal structure like that of Cu.\n", + "\n", + "Now we'll prepare a primitve substrate unit cell with 4 layers and determine it's symmetries." + ] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "geom_surf = geom.get_slab(4, surface=(1, 1, 1), surface_replica=(1, 1))\n", + "geom_surf.set_vacuum_height(50)\n", + "geom_surf.visualise(axes=(0,2))" + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "12\n", + "[[1 0 0]\n", + " [0 1 0]\n", + " [0 0 1]]\n", + "[[-1 0 0]\n", + " [ 0 -1 0]\n", + " [ 0 0 -1]]\n", + "[[ 0 -1 0]\n", + " [ 1 -1 0]\n", + " [ 0 0 1]]\n", + "[[ 0 1 0]\n", + " [-1 1 0]\n", + " [ 0 0 -1]]\n", + "[[-1 1 0]\n", + " [-1 0 0]\n", + " [ 0 0 1]]\n", + "[[ 1 -1 0]\n", + " [ 1 0 0]\n", + " [ 0 0 -1]]\n", + "[[ 0 1 0]\n", + " [ 1 0 0]\n", + " [ 0 0 -1]]\n", + "[[ 0 -1 0]\n", + " [-1 0 0]\n", + " [ 0 0 1]]\n", + "[[ 1 -1 0]\n", + " [ 0 -1 0]\n", + " [ 0 0 -1]]\n", + "[[-1 1 0]\n", + " [ 0 1 0]\n", + " [ 0 0 1]]\n", + "[[-1 0 0]\n", + " [-1 1 0]\n", + " [ 0 0 -1]]\n", + "[[ 1 0 0]\n", + " [ 1 -1 0]\n", + " [ 0 0 1]]\n" + ] + } + ], + "source": [ + "rotations, translations = geom_surf.get_symmetries()\n", + "\n", + "print('number of symmetries', len(rotations))\n", + "\n", + "for R in rotations:\n", + " print(R)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The primitive (111) surface of an FCC crystal structure, such as that of copper (Cu), possesses 12 symmetry operations, including the mirror reflection across the z-axis. If you wish to exclude the symmetries resulting from the mirror reflection along the z-axis, you can set the argument remove_reflection_in_z=True." + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "number of symmetries 6\n", + "[[1 0 0]\n", + " [0 1 0]\n", + " [0 0 1]]\n", + "[[ 0 -1 0]\n", + " [ 1 -1 0]\n", + " [ 0 0 1]]\n", + "[[-1 1 0]\n", + " [-1 0 0]\n", + " [ 0 0 1]]\n", + "[[ 0 -1 0]\n", + " [-1 0 0]\n", + " [ 0 0 1]]\n", + "[[-1 1 0]\n", + " [ 0 1 0]\n", + " [ 0 0 1]]\n", + "[[ 1 0 0]\n", + " [ 1 -1 0]\n", + " [ 0 0 1]]\n" + ] + } + ], + "source": [ + "rotations, translations = geom_surf.get_symmetries(remove_refelction_in_z=True)\n", + "\n", + "print('number of symmetries', len(rotations))\n", + "\n", + "for R in rotations:\n", + " print(R)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now we get the 6 symmetry operation for the 111-surface we know and love." + ] } ], "metadata": { diff --git a/tutorials/tutorial_output.ipynb b/tutorials/tutorial_output.ipynb index dd79da5..230983e 100644 --- a/tutorials/tutorial_output.ipynb +++ b/tutorials/tutorial_output.ipynb @@ -13,7 +13,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 1, "metadata": {}, "outputs": [], "source": [ @@ -32,7 +32,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 2, "metadata": {}, "outputs": [ { @@ -6479,7 +6479,7 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": 3, "metadata": {}, "outputs": [ { @@ -6488,7 +6488,7 @@ "True" ] }, - "execution_count": 21, + "execution_count": 3, "metadata": {}, "output_type": "execute_result" } @@ -6506,7 +6506,7 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": 4, "metadata": {}, "outputs": [ { @@ -6515,7 +6515,7 @@ "Text(0, 0.5, 'Change of total energy / eV')" ] }, - "execution_count": 22, + "execution_count": 4, "metadata": {}, "output_type": "execute_result" }, @@ -6547,7 +6547,7 @@ }, { "cell_type": "code", - "execution_count": 34, + "execution_count": 5, "metadata": {}, "outputs": [ { @@ -6577,7 +6577,7 @@ }, { "cell_type": "code", - "execution_count": 31, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -6618,7 +6618,7 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -6646,7 +6646,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": 8, "metadata": {}, "outputs": [ { @@ -6674,7 +6674,7 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": 9, "metadata": {}, "outputs": [ { @@ -6867,7 +6867,7 @@ }, { "cell_type": "code", - "execution_count": 29, + "execution_count": 10, "metadata": {}, "outputs": [ { @@ -6876,7 +6876,7 @@ "Text(0.5, 1.0, 'Total number of SCF steps = 19')" ] }, - "execution_count": 29, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" }, @@ -6901,6 +6901,146 @@ "plt.ylabel('Time per SCF / s')\n", "plt.title(f'Total number of SCF steps = {n_scf}')" ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Evaluating a geometry optimisation\n", + "\n", + "If you have a geometry optimisation, you will naturally want to see whether it has converged, not converged, or done something weird. Let's load a geometry optimisation and check what output can do for you." + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "aims_opt = AimsOutput('data/aims_optimisation.out')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let's first plot the energy during the optimsation. To get all corrected energies, we set n_occurrence=None." + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0, 0.5, 'total energy corrected / eV')" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "energies = aims_opt.get_energy_corrected(n_occurrence=None)\n", + "\n", + "plt.plot(energies)\n", + "plt.xlabel('geometry steps')\n", + "plt.ylabel('total energy corrected / eV')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "That looks like it is converging. But has it really? Let's look at the maximum force at each geoemtry step. " + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0, 0.5, 'maximum force / eV/A')" + ] + }, + "execution_count": 13, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "forces = aims_opt.get_maximum_force(n_occurrence=None)\n", + "\n", + "plt.semilogy(forces)\n", + "plt.plot([0, len(forces)], [0.01, 0.01], 'k--')\n", + "plt.xlabel('geometry steps')\n", + "plt.ylabel('maximum force / eV/A')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "So the force fell below 0.01 eV/A. But did we get a sensible relaxation? Let's check out the geoemtries during the relaxation." + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "geom_list = aims_opt.get_geometry_steps_of_optimisation(n_occurrence=None)\n", + "\n", + "for i in range(len(geom_list)):\n", + " plt.subplot(3, 5, i+1)\n", + " geom_rep = geom_list[i].get_periodic_replica((2,2,1))\n", + " geom_rep.visualise(hide_axes=True, xlim=(4,12), ylim=(9,17))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "So the CO on the adatom stayed where it was supposed to stay. So everything is fine." + ] } ], "metadata": {